For BMRB entry 19906: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.669 -0.269 RESID 4 (S): CA 58.290 58.290 57.572 0.718 RESID 4 (S): CB 63.790 63.790 64.595 -0.805 RESID 5 (E): N 121.960 121.960 122.103 -0.143 RESID 5 (E): HA 4.410 4.410 4.528 -0.118 RESID 5 (E): CA 55.610 55.610 56.908 -1.298 RESID 5 (E): CB 31.950 31.950 28.646 3.304 RESID 5 (E): H 8.450 8.450 8.466 -0.017 RESID 6 (V): N 122.170 122.170 120.779 1.391 RESID 6 (V): HA 4.070 4.070 4.492 -0.422 RESID 6 (V): CA 56.380 56.380 59.206 -2.826 RESID 6 (V): CB 29.500 29.500 32.418 -2.918 RESID 6 (V): H 8.260 8.260 7.758 0.502 RESID 9 (L): N 123.830 123.830 122.013 1.817 RESID 9 (L): HA 4.490 4.490 4.374 0.116 RESID 9 (L): CA 54.820 54.820 54.812 0.008 RESID 9 (L): CB 41.930 41.930 41.575 0.355 RESID 9 (L): H 7.770 7.770 8.361 -0.591 RESID 11 (D): HA 4.730 4.730 4.776 -0.046 RESID 11 (D): CA 53.060 53.060 53.692 -0.632 RESID 11 (D): CB 38.110 38.110 41.781 -3.671 RESID 12 (L): N 122.730 122.730 121.892 0.838 RESID 12 (L): HA 4.660 4.660 4.182 0.478 RESID 12 (L): CA 55.130 55.130 55.746 -0.616 RESID 12 (L): CB 43.390 43.390 42.188 1.202 RESID 12 (L): H 7.420 7.420 8.444 -1.024 RESID 13 (S): N 120.760 120.760 115.884 4.876 RESID 13 (S): HA 4.270 4.270 4.768 -0.498 RESID 13 (S): CA 56.880 56.880 57.643 -0.763 RESID 13 (S): CB 65.890 65.890 65.766 0.123 RESID 13 (S): H 9.020 9.020 8.059 0.961 RESID 14 (F): N 119.920 119.920 120.362 -0.442 RESID 14 (F): HA 5.510 5.510 4.921 0.589 RESID 14 (F): CA 56.760 56.760 56.968 -0.208 RESID 14 (F): CB 39.930 39.930 41.438 -1.508 RESID 14 (F): H 8.370 8.370 8.514 -0.144 RESID 15 (V): N 117.820 117.820 117.657 0.163 RESID 15 (V): HA 4.680 4.680 4.464 0.216 RESID 15 (V): CA 58.880 58.880 60.270 -1.389 RESID 15 (V): CB 36.900 36.900 34.766 2.134 RESID 15 (V): H 9.100 9.100 8.466 0.634 RESID 16 (D): N 116.850 116.850 119.290 -2.440 RESID 16 (D): HA 4.190 4.190 4.264 -0.074 RESID 16 (D): CA 54.550 54.550 55.561 -1.011 RESID 16 (D): CB 38.920 38.920 39.257 -0.337 RESID 16 (D): H 8.520 8.520 8.653 -0.133 RESID 17 (I): N 118.600 118.600 119.905 -1.305 RESID 17 (I): HA 4.150 4.150 4.115 0.035 RESID 17 (I): CA 63.190 63.190 61.664 1.526 RESID 17 (I): CB 37.770 37.770 39.244 -1.474 RESID 17 (I): H 8.150 8.150 7.955 0.195 RESID 18 (T): N 122.160 122.160 121.529 0.631 RESID 18 (T): HA 4.910 4.910 4.606 0.304 RESID 18 (T): CA 60.570 60.570 60.517 0.053 RESID 18 (T): CB 70.600 70.600 70.546 0.054 RESID 18 (T): H 8.740 8.740 8.423 0.317 RESID 19 (D): N 115.600 115.600 121.126 -5.526 RESID 19 (D): HA 4.480 4.480 4.590 -0.110 RESID 19 (D): CA 54.880 54.880 55.425 -0.545 RESID 19 (D): CB 40.430 40.430 40.233 0.197 RESID 19 (D): H 8.450 8.450 8.610 -0.160 RESID 20 (S): N 108.500 108.500 113.221 -4.721 RESID 20 (S): HA 4.620 4.620 4.540 0.080 RESID 20 (S): CA 57.660 57.660 57.892 -0.232 RESID 20 (S): CB 66.090 66.090 63.610 2.480 RESID 20 (S): H 8.120 8.120 8.116 0.004 RESID 21 (S): N 116.590 116.590 112.804 3.786 RESID 21 (S): HA 5.230 5.230 5.317 -0.087 RESID 21 (S): CA 56.730 56.730 57.041 -0.311 RESID 21 (S): CB 66.730 66.730 66.368 0.363 RESID 21 (S): H 7.530 7.530 7.479 0.051 RESID 22 (I): N 113.850 113.850 115.227 -1.377 RESID 22 (I): HA 4.490 4.490 4.982 -0.492 RESID 22 (I): CA 60.320 60.320 59.665 0.655 RESID 22 (I): CB 42.650 42.650 42.243 0.407 RESID 22 (I): H 8.210 8.210 8.052 0.158 RESID 23 (G): N 112.950 112.950 111.951 0.999 RESID 23 (G): CA 44.110 44.110 44.093 0.017 RESID 23 (G): H 8.300 8.300 8.460 -0.160 RESID 24 (L): N 123.740 123.740 125.750 -2.010 RESID 24 (L): HA 4.820 4.820 4.263 0.557 RESID 24 (L): CA 53.930 53.930 55.457 -1.527 RESID 24 (L): CB 42.470 42.470 42.386 0.084 RESID 24 (L): H 8.820 8.820 7.750 1.070 RESID 25 (R): N 119.980 119.980 124.430 -4.450 RESID 25 (R): HA 4.890 4.890 4.712 0.178 RESID 25 (R): CA 54.040 54.040 54.973 -0.933 RESID 25 (R): CB 33.850 33.850 34.156 -0.306 RESID 25 (R): H 8.570 8.570 7.997 0.573 RESID 26 (W): N 122.480 122.480 124.600 -2.120 RESID 26 (W): HA 4.840 4.840 5.041 -0.201 RESID 26 (W): CA 56.790 56.790 55.982 0.808 RESID 26 (W): CB 31.460 31.460 31.203 0.257 RESID 26 (W): H 7.960 7.960 8.069 -0.109 RESID 27 (T): N 119.820 119.820 118.328 1.492 RESID 27 (T): HA 4.750 4.750 4.574 0.176 RESID 27 (T): CA 60.690 60.690 59.898 0.792 RESID 27 (T): CB 68.460 68.460 68.897 -0.437 RESID 27 (T): H 9.780 9.780 8.434 1.346 RESID 28 (P): HA 4.470 4.470 4.436 0.034 RESID 28 (P): CA 63.260 63.260 63.163 0.097 RESID 28 (P): CB 31.980 31.980 32.287 -0.307 RESID 29 (L): N 124.220 124.220 121.608 2.612 RESID 29 (L): HA 4.490 4.490 4.484 0.006 RESID 29 (L): CA 54.150 54.150 54.553 -0.403 RESID 29 (L): CB 43.040 43.040 42.189 0.851 RESID 29 (L): H 8.570 8.570 8.372 0.198 RESID 30 (N): N 119.950 119.950 122.588 -2.638 RESID 30 (N): HA 4.700 4.700 4.429 0.271 RESID 30 (N): CA 53.570 53.570 55.710 -2.140 RESID 30 (N): CB 38.340 38.340 38.688 -0.348 RESID 30 (N): H 8.630 8.630 8.945 -0.315 RESID 31 (S): N 114.290 114.290 113.365 0.925 RESID 31 (S): HA 4.560 4.560 4.449 0.111 RESID 31 (S): CA 57.500 57.500 58.712 -1.212 RESID 31 (S): CB 63.480 63.480 63.600 -0.120 RESID 31 (S): H 8.090 8.090 7.978 0.112 RESID 32 (S): HA 4.560 4.560 4.453 0.107 RESID 32 (S): CA 58.140 58.140 59.197 -1.057 RESID 32 (S): CB 63.730 63.730 63.885 -0.155 RESID 33 (T): N 114.160 114.160 118.956 -4.796 RESID 33 (T): HA 4.300 4.300 4.152 0.148 RESID 33 (T): CA 63.620 63.620 63.361 0.259 RESID 33 (T): CB 69.530 69.530 69.376 0.154 RESID 33 (T): H 8.000 8.000 8.190 -0.190 RESID 34 (I): N 121.090 121.090 126.181 -5.091 RESID 34 (I): HA 4.300 4.300 4.259 0.041 RESID 34 (I): CA 61.920 61.920 59.606 2.314 RESID 34 (I): CB 38.080 38.080 35.670 2.410 RESID 34 (I): H 7.980 7.980 8.589 -0.609 RESID 35 (I): N 126.230 126.230 121.887 4.343 RESID 35 (I): HA 4.220 4.220 4.501 -0.281 RESID 35 (I): CA 61.720 61.720 58.757 2.963 RESID 35 (I): CB 38.790 38.790 41.768 -2.978 RESID 35 (I): H 8.810 8.810 7.544 1.266 RESID 36 (G): CA 45.520 45.520 45.553 -0.033 RESID 37 (Y): N 120.400 120.400 123.764 -3.364 RESID 37 (Y): HA 5.070 5.070 4.622 0.448 RESID 37 (Y): CA 57.930 57.930 57.404 0.526 RESID 37 (Y): CB 38.950 38.950 41.722 -2.772 RESID 37 (Y): H 7.340 7.340 8.485 -1.145 RESID 38 (R): HA 5.150 5.150 4.870 0.280 RESID 38 (R): CA 54.450 54.450 54.233 0.217 RESID 38 (R): CB 31.530 31.530 32.883 -1.353 RESID 39 (I): N 129.570 129.570 124.494 5.076 RESID 39 (I): HA 5.060 5.060 4.477 0.583 RESID 39 (I): CA 60.030 60.030 60.197 -0.167 RESID 39 (I): CB 40.780 40.780 38.458 2.322 RESID 39 (I): H 9.040 9.040 8.162 0.878 RESID 40 (T): N 120.430 120.430 123.551 -3.121 RESID 40 (T): HA 5.210 5.210 4.584 0.626 RESID 40 (T): CA 61.130 61.130 61.740 -0.610 RESID 40 (T): CB 71.090 71.090 70.506 0.584 RESID 40 (T): H 8.880 8.880 8.011 0.869 RESID 41 (V): HA 5.030 5.030 4.535 0.495 RESID 41 (V): CA 61.280 61.280 59.959 1.321 RESID 41 (V): CB 33.800 33.800 34.850 -1.050 RESID 41 (V): H 8.820 8.820 8.368 0.452 RESID 42 (V): N 127.670 127.670 127.195 0.475 RESID 42 (V): HA 4.650 4.650 4.324 0.326 RESID 42 (V): CA 60.320 60.320 60.491 -0.171 RESID 42 (V): CB 35.800 35.800 36.483 -0.683 RESID 42 (V): H 9.100 9.100 9.355 -0.255 RESID 43 (A): N 131.340 131.340 128.815 2.525 RESID 43 (A): HA 4.410 4.410 3.969 0.441 RESID 43 (A): CA 52.420 52.420 50.585 1.835 RESID 43 (A): CB 18.750 18.750 19.805 -1.055 RESID 43 (A): H 9.420 9.420 8.391 1.029 RESID 44 (A): N 126.040 126.040 125.265 0.775 RESID 44 (A): HA 4.120 4.120 4.372 -0.252 RESID 44 (A): CA 53.790 53.790 52.768 1.022 RESID 44 (A): CB 18.680 18.680 19.736 -1.056 RESID 44 (A): H 8.260 8.260 7.766 0.494 RESID 45 (G): CA 45.620 45.620 44.944 0.676 RESID 45 (G): H 8.700 8.700 8.341 0.359 RESID 46 (E): N 119.650 119.650 118.400 1.250 RESID 46 (E): HA 4.470 4.470 4.409 0.061 RESID 46 (E): CA 55.870 55.870 55.339 0.531 RESID 46 (E): CB 30.520 30.520 31.864 -1.344 RESID 46 (E): H 8.110 8.110 7.307 0.803 RESID 47 (G): N 107.160 107.160 109.606 -2.446 RESID 47 (G): CA 45.910 45.910 45.779 0.131 RESID 47 (G): H 8.400 8.400 8.661 -0.261 RESID 48 (I): N 120.010 120.010 120.789 -0.779 RESID 48 (I): HA 4.620 4.620 4.353 0.267 RESID 48 (I): CA 58.500 58.500 57.836 0.664 RESID 48 (I): CB 39.400 39.400 41.380 -1.980 RESID 48 (I): H 7.440 7.440 7.434 0.006 RESID 49 (P): HA 4.530 4.530 4.487 0.043 RESID 49 (P): CA 63.590 63.590 62.129 1.461 RESID 49 (P): CB 31.880 31.880 32.253 -0.373 RESID 50 (I): N 122.120 122.120 119.993 2.127 RESID 50 (I): HA 4.150 4.150 3.989 0.162 RESID 50 (I): CA 63.310 63.310 61.663 1.647 RESID 50 (I): CB 38.020 38.020 38.611 -0.591 RESID 50 (I): H 8.720 8.720 8.167 0.553 RESID 51 (F): HA 4.770 4.770 4.540 0.230 RESID 51 (F): CA 57.900 57.900 58.106 -0.206 RESID 51 (F): CB 41.870 41.870 39.523 2.348 RESID 52 (E): HA 5.350 5.350 4.294 1.056 RESID 52 (E): CA 55.140 55.140 55.905 -0.765 RESID 52 (E): CB 32.030 32.030 30.726 1.304 RESID 53 (D): N 122.750 122.750 118.861 3.889 RESID 53 (D): HA 5.000 5.000 4.808 0.192 RESID 53 (D): CA 52.950 52.950 53.369 -0.419 RESID 53 (D): CB 44.770 44.770 44.158 0.612 RESID 53 (D): H 8.850 8.850 7.735 1.115 RESID 54 (F): N 121.100 121.100 120.642 0.458 RESID 54 (F): HA 5.380 5.380 5.297 0.083 RESID 54 (F): CA 56.180 56.180 57.069 -0.889 RESID 54 (F): CB 42.110 42.110 40.771 1.339 RESID 54 (F): H 8.770 8.770 8.622 0.148 RESID 55 (V): N 125.760 125.760 124.551 1.209 RESID 55 (V): HA 4.320 4.320 4.414 -0.094 RESID 55 (V): CA 59.140 59.140 59.486 -0.346 RESID 55 (V): CB 34.940 34.940 36.445 -1.505 RESID 55 (V): H 8.290 8.290 8.732 -0.442 RESID 56 (D): N 127.100 127.100 128.096 -0.996 RESID 56 (D): HA 4.560 4.560 4.524 0.036 RESID 56 (D): CA 54.980 54.980 54.953 0.027 RESID 56 (D): CB 42.730 42.730 41.404 1.326 RESID 56 (D): H 8.460 8.460 8.600 -0.140 RESID 57 (S): N 119.630 119.630 116.284 3.346 RESID 57 (S): HA 4.330 4.330 4.503 -0.173 RESID 57 (S): CA 60.630 60.630 61.379 -0.749 RESID 57 (S): CB 62.680 62.680 63.327 -0.647 RESID 57 (S): H 8.260 8.260 8.582 -0.322 RESID 58 (S): N 117.030 117.030 115.095 1.935 RESID 58 (S): HA 4.400 4.400 4.319 0.081 RESID 58 (S): CA 60.430 60.430 60.513 -0.083 RESID 58 (S): CB 63.700 63.700 63.153 0.547 RESID 58 (S): H 9.080 9.080 8.224 0.856 RESID 59 (V): N 119.350 119.350 120.601 -1.251 RESID 59 (V): HA 3.790 3.790 3.843 -0.053 RESID 59 (V): CA 65.670 65.670 60.125 5.545 RESID 59 (V): CB 32.400 32.400 29.272 3.128 RESID 59 (V): H 7.570 7.570 7.271 0.299 RESID 60 (G): N 104.070 104.070 109.993 -5.923 RESID 60 (G): CA 44.430 44.430 46.300 -1.870 RESID 60 (G): H 6.120 6.120 7.624 -1.504 RESID 61 (Y): N 117.690 117.690 114.413 3.277 RESID 61 (Y): HA 5.030 5.030 4.943 0.087 RESID 61 (Y): CA 56.320 56.320 53.016 3.304 RESID 61 (Y): CB 41.700 41.700 40.783 0.917 RESID 61 (Y): H 6.080 6.080 6.544 -0.464 RESID 62 (Y): N 126.650 126.650 121.621 5.029 RESID 62 (Y): HA 4.440 4.440 4.798 -0.358 RESID 62 (Y): CA 58.560 58.560 57.910 0.650 RESID 62 (Y): CB 43.550 43.550 43.138 0.412 RESID 62 (Y): H 8.440 8.440 8.835 -0.395 RESID 63 (T): N 122.160 122.160 118.622 3.538 RESID 63 (T): HA 4.780 4.780 4.778 0.002 RESID 63 (T): CA 61.610 61.610 60.608 1.002 RESID 63 (T): CB 69.810 69.810 70.334 -0.524 RESID 63 (T): H 7.380 7.380 7.096 0.284 RESID 64 (V): N 127.940 127.940 122.966 4.974 RESID 64 (V): HA 3.660 3.660 4.701 -1.041 RESID 64 (V): CA 61.840 61.840 61.143 0.697 RESID 64 (V): CB 31.840 31.840 32.949 -1.109 RESID 64 (V): H 8.860 8.860 8.294 0.566 RESID 65 (T): N 116.150 116.150 116.181 -0.031 RESID 65 (T): HA 4.640 4.640 5.141 -0.501 RESID 65 (T): CA 59.470 59.470 59.477 -0.007 RESID 65 (T): CB 71.160 71.160 71.541 -0.381 RESID 65 (T): H 7.290 7.290 8.168 -0.878 RESID 66 (G): N 105.560 105.560 109.591 -4.031 RESID 66 (G): CA 45.860 45.860 44.949 0.911 RESID 66 (G): H 8.450 8.450 8.275 0.175 RESID 67 (L): N 119.080 119.080 117.933 1.147 RESID 67 (L): HA 4.180 4.180 4.085 0.095 RESID 67 (L): CA 53.380 53.380 54.175 -0.795 RESID 67 (L): CB 41.630 41.630 42.440 -0.810 RESID 67 (L): H 7.850 7.850 7.194 0.656 RESID 68 (E): N 120.030 120.030 117.615 2.415 RESID 68 (E): HA 4.920 4.920 4.827 0.093 RESID 68 (E): CA 52.510 52.510 52.702 -0.192 RESID 68 (E): CB 31.040 31.040 31.582 -0.542 RESID 68 (E): H 8.500 8.500 8.293 0.207 RESID 69 (P): HA 4.470 4.470 4.410 0.060 RESID 69 (P): CA 62.740 62.740 63.378 -0.638 RESID 69 (P): CB 31.410 31.410 32.299 -0.889 RESID 70 (G): N 106.940 106.940 109.313 -2.373 RESID 70 (G): CA 45.830 45.830 45.373 0.457 RESID 70 (G): H 8.500 8.500 8.616 -0.116 RESID 71 (I): N 120.080 120.080 121.214 -1.134 RESID 71 (I): HA 4.080 4.080 4.222 -0.142 RESID 71 (I): CA 58.710 58.710 60.037 -1.327 RESID 71 (I): CB 40.410 40.410 39.993 0.417 RESID 71 (I): H 7.510 7.510 7.498 0.012 RESID 72 (D): N 124.920 124.920 127.654 -2.734 RESID 72 (D): HA 4.930 4.930 4.608 0.322 RESID 72 (D): CA 54.260 54.260 53.709 0.551 RESID 72 (D): CB 41.120 41.120 41.218 -0.098 RESID 72 (D): H 8.190 8.190 8.535 -0.345 RESID 73 (Y): N 122.440 122.440 125.424 -2.984 RESID 73 (Y): HA 5.070 5.070 4.754 0.316 RESID 73 (Y): CA 57.390 57.390 57.824 -0.434 RESID 73 (Y): CB 40.550 40.550 40.402 0.148 RESID 73 (Y): H 9.310 9.310 8.310 1.000 RESID 74 (D): N 122.980 122.980 125.104 -2.124 RESID 74 (D): HA 5.220 5.220 4.920 0.300 RESID 74 (D): CA 53.900 53.900 54.296 -0.396 RESID 74 (D): CB 42.120 42.120 41.905 0.215 RESID 74 (D): H 9.290 9.290 8.912 0.378 RESID 75 (I): N 124.270 124.270 120.181 4.089 RESID 75 (I): HA 5.470 5.470 4.741 0.729 RESID 75 (I): CA 58.400 58.400 58.211 0.189 RESID 75 (I): CB 40.900 40.900 40.609 0.291 RESID 75 (I): H 8.810 8.810 8.359 0.451 RESID 76 (S): N 121.300 121.300 116.599 4.701 RESID 76 (S): HA 5.800 5.800 4.703 1.097 RESID 76 (S): CA 56.340 56.340 57.934 -1.594 RESID 76 (S): CB 66.180 66.180 64.529 1.651 RESID 76 (S): H 8.760 8.760 8.565 0.195 RESID 77 (V): N 124.740 124.740 128.193 -3.453 RESID 77 (V): HA 4.760 4.760 4.180 0.580 RESID 77 (V): CA 61.190 61.190 61.648 -0.458 RESID 77 (V): CB 33.270 33.270 31.684 1.586 RESID 77 (V): H 9.420 9.420 8.403 1.017 RESID 78 (I): N 126.300 126.300 127.964 -1.664 RESID 78 (I): HA 4.710 4.710 4.234 0.476 RESID 78 (I): CA 61.160 61.160 60.809 0.352 RESID 78 (I): CB 41.050 41.050 38.895 2.155 RESID 78 (I): H 9.370 9.370 8.138 1.232 RESID 79 (T): N 122.350 122.350 120.753 1.597 RESID 79 (T): HA 4.280 4.280 4.403 -0.123 RESID 79 (T): CA 64.260 64.260 60.969 3.291 RESID 79 (T): CB 69.130 69.130 69.391 -0.262 RESID 79 (T): H 8.550 8.550 8.344 0.206 RESID 80 (L): N 128.900 128.900 131.689 -2.789 RESID 80 (L): HA 4.730 4.730 4.700 0.030 RESID 80 (L): CA 54.060 54.060 54.520 -0.460 RESID 80 (L): CB 41.470 41.470 43.809 -2.339 RESID 80 (L): H 8.660 8.660 8.773 -0.113 RESID 81 (I): N 121.640 121.640 120.454 1.186 RESID 81 (I): HA 4.870 4.870 4.593 0.277 RESID 81 (I): CA 59.300 59.300 60.328 -1.028 RESID 81 (I): CB 40.510 40.510 41.722 -1.212 RESID 81 (I): H 8.350 8.350 7.907 0.443 RESID 82 (N): N 123.240 123.240 122.081 1.159 RESID 82 (N): HA 4.640 4.640 4.697 -0.057 RESID 82 (N): CA 53.450 53.450 54.485 -1.035 RESID 82 (N): CB 38.940 38.940 39.112 -0.172 RESID 82 (N): H 8.820 8.820 8.998 -0.178 RESID 83 (G): N 112.680 112.680 108.051 4.629 RESID 83 (G): CA 45.420 45.420 44.136 1.284 RESID 83 (G): H 8.630 8.630 8.511 0.119 RESID 84 (G): N 108.560 108.560 106.813 1.747 RESID 84 (G): CA 45.190 45.190 44.631 0.559 RESID 84 (G): H 8.280 8.280 8.188 0.092 RESID 85 (E): N 120.690 120.690 120.438 0.252 RESID 85 (E): HA 4.320 4.320 4.262 0.058 RESID 85 (E): CA 56.480 56.480 57.007 -0.527 RESID 85 (E): CB 30.480 30.480 29.746 0.734 RESID 85 (E): H 8.460 8.460 8.425 0.035 RESID 86 (S): N 116.860 116.860 118.240 -1.380 RESID 86 (S): HA 4.430 4.430 4.450 -0.020 RESID 86 (S): CA 57.920 57.920 58.204 -0.284 RESID 86 (S): CB 63.720 63.720 63.928 -0.208 RESID 86 (S): H 8.350 8.350 8.137 0.213 RESID 87 (A): N 126.890 126.890 121.948 4.942 RESID 87 (A): HA 4.580 4.580 4.217 0.363 RESID 87 (A): CA 50.450 50.450 51.928 -1.478 RESID 87 (A): CB 18.110 18.110 17.183 0.926 RESID 87 (A): H 8.240 8.240 8.539 -0.299 RESID 88 (P): HA 4.470 4.470 4.410 0.060 RESID 88 (P): CA 62.960 62.960 63.508 -0.548 RESID 88 (P): CB 31.460 31.460 32.266 -0.806 RESID 89 (T): N 114.280 114.280 114.382 -0.102 RESID 89 (T): HA 4.340 4.340 4.527 -0.187 RESID 89 (T): CA 62.320 62.320 62.022 0.298 RESID 89 (T): CB 69.530 69.530 68.912 0.618 RESID 89 (T): H 8.270 8.270 8.014 0.256 RESID 90 (T): N 116.290 116.290 118.206 -1.916 RESID 90 (T): HA 4.330 4.330 4.525 -0.195 RESID 90 (T): CA 61.890 61.890 61.264 0.626 RESID 90 (T): CB 69.500 69.500 69.583 -0.083 RESID 90 (T): H 8.090 8.090 8.314 -0.224 RESID 91 (L): N 124.660 124.660 122.490 2.170 RESID 91 (L): HA 4.410 4.410 4.699 -0.289 RESID 91 (L): CA 55.590 55.590 54.712 0.878 RESID 91 (L): CB 41.600 41.600 42.688 -1.088 RESID 91 (L): H 8.290 8.290 8.236 0.054 RESID 92 (T): N 115.030 115.030 120.004 -4.974 RESID 92 (T): HA 4.300 4.300 4.504 -0.204 RESID 92 (T): CA 61.890 61.890 61.749 0.141 RESID 92 (T): CB 69.500 69.500 69.578 -0.078 RESID 92 (T): H 8.100 8.100 8.368 -0.268 RESID 93 (Q): N 123.200 123.200 124.705 -1.505 RESID 93 (Q): HA 4.350 4.350 4.359 -0.009 RESID 93 (Q): CA 55.720 55.720 56.585 -0.865 RESID 93 (Q): CB 29.050 29.050 29.429 -0.379 RESID 93 (Q): H 8.380 8.380 8.642 -0.262 RESID 94 (Q): N 122.720 122.720 123.106 -0.386 RESID 94 (Q): HA 4.400 4.400 4.518 -0.118 RESID 94 (Q): CA 55.780 55.780 55.753 0.027 RESID 94 (Q): CB 29.100 29.100 30.645 -1.545 RESID 94 (Q): H 8.480 8.480 8.447 0.033 N HA C CA CB H RESID 5 (E): -0.143 -0.118 ----- -1.298 3.304 -0.017 RESID 6 (V): 1.391 -0.422 ----- -2.826 -2.918 0.502 RESID 9 (L): 1.817 0.116 ----- 0.008 0.355 -0.591 RESID 11 (D): ----- -0.046 ----- -0.632 -3.671 ----- RESID 12 (L): 0.838 0.478 ----- -0.616 1.202 -1.024 RESID 13 (S): 4.876 -0.498 ----- -0.763 0.123 0.961 RESID 14 (F): -0.442 0.589 ----- -0.208 -1.508 -0.144 RESID 15 (V): 0.163 0.216 ----- -1.389 2.134 0.634 RESID 16 (D): -2.440 -0.074 ----- -1.011 -0.337 -0.133 RESID 17 (I): -1.305 0.035 ----- 1.526 -1.474 0.195 RESID 18 (T): 0.631 0.304 ----- 0.053 0.054 0.317 RESID 19 (D): -5.526 -0.110 ----- -0.545 0.197 -0.160 RESID 20 (S): -4.721 0.080 ----- -0.232 2.480 0.004 RESID 21 (S): 3.786 -0.087 ----- -0.311 0.363 0.051 RESID 22 (I): -1.377 -0.492 ----- 0.655 0.407 0.158 RESID 23 (G): 0.999 ----- ----- 0.017 ----- -0.160 RESID 24 (L): -2.010 0.557 ----- -1.527 0.084 1.070 RESID 25 (R): -4.450 0.178 ----- -0.933 -0.306 0.573 RESID 26 (W): -2.120 -0.201 ----- 0.808 0.257 -0.109 RESID 27 (T): 1.492 0.176 ----- 0.792 -0.437 1.346 RESID 28 (P): ----- 0.034 ----- 0.097 -0.307 ----- RESID 29 (L): 2.612 0.006 ----- -0.403 0.851 0.198 RESID 30 (N): -2.638 0.271 ----- -2.140 -0.348 -0.315 RESID 31 (S): 0.925 0.111 ----- -1.212 -0.120 0.112 RESID 32 (S): ----- 0.107 ----- -1.057 -0.155 ----- RESID 33 (T): -4.796 0.148 ----- 0.259 0.154 -0.190 RESID 34 (I): -5.091 0.041 ----- 2.314 2.410 -0.609 RESID 35 (I): 4.343 -0.281 ----- 2.963 -2.978 1.266 RESID 36 (G): ----- ----- ----- -0.033 ----- ----- RESID 37 (Y): -3.364 0.448 ----- 0.526 -2.772 -1.145 RESID 38 (R): ----- 0.280 ----- 0.217 -1.353 ----- RESID 39 (I): 5.076 0.583 ----- -0.167 2.322 0.878 RESID 40 (T): -3.121 0.626 ----- -0.610 0.584 0.869 RESID 41 (V): ----- 0.495 ----- 1.321 -1.050 0.452 RESID 42 (V): 0.475 0.326 ----- -0.171 -0.683 -0.255 RESID 43 (A): 2.525 0.441 ----- 1.835 -1.055 1.029 RESID 44 (A): 0.775 -0.252 ----- 1.022 -1.056 0.494 RESID 45 (G): ----- ----- ----- 0.676 ----- 0.359 RESID 46 (E): 1.250 0.061 ----- 0.531 -1.344 0.803 RESID 47 (G): -2.446 ----- ----- 0.131 ----- -0.261 RESID 48 (I): -0.779 0.267 ----- 0.664 -1.980 0.006 RESID 49 (P): ----- 0.043 ----- 1.461 -0.373 ----- RESID 50 (I): 2.127 0.162 ----- 1.647 -0.591 0.553 RESID 51 (F): ----- 0.230 ----- -0.206 2.348 ----- RESID 52 (E): ----- 1.056 ----- -0.765 1.304 ----- RESID 53 (D): 3.889 0.192 ----- -0.419 0.612 1.115 RESID 54 (F): 0.458 0.083 ----- -0.889 1.339 0.148 RESID 55 (V): 1.209 -0.094 ----- -0.346 -1.505 -0.442 RESID 56 (D): -0.996 0.036 ----- 0.027 1.326 -0.140 RESID 57 (S): 3.346 -0.173 ----- -0.749 -0.647 -0.322 RESID 58 (S): 1.935 0.081 ----- -0.083 0.547 0.856 RESID 59 (V): -1.251 -0.053 ----- 5.545 3.128 0.299 RESID 60 (G): -5.923 ----- ----- -1.870 ----- -1.504 RESID 61 (Y): 3.277 0.087 ----- 3.304 0.917 -0.464 RESID 62 (Y): 5.029 -0.358 ----- 0.650 0.412 -0.395 RESID 63 (T): 3.538 0.002 ----- 1.002 -0.524 0.284 RESID 64 (V): 4.974 -1.041 ----- 0.697 -1.109 0.566 RESID 65 (T): -0.031 -0.501 ----- -0.007 -0.381 -0.878 RESID 66 (G): -4.031 ----- ----- 0.911 ----- 0.175 RESID 67 (L): 1.147 0.095 ----- -0.795 -0.810 0.656 RESID 68 (E): 2.415 0.093 ----- -0.192 -0.542 0.207 RESID 69 (P): ----- 0.060 ----- -0.638 -0.889 ----- RESID 70 (G): -2.373 ----- ----- 0.457 ----- -0.116 RESID 71 (I): -1.134 -0.142 ----- -1.327 0.417 0.012 RESID 72 (D): -2.734 0.322 ----- 0.551 -0.098 -0.345 RESID 73 (Y): -2.984 0.316 ----- -0.434 0.148 1.000 RESID 74 (D): -2.124 0.300 ----- -0.396 0.215 0.378 RESID 75 (I): 4.089 0.729 ----- 0.189 0.291 0.451 RESID 76 (S): 4.701 1.097 ----- -1.594 1.651 0.195 RESID 77 (V): -3.453 0.580 ----- -0.458 1.586 1.017 RESID 78 (I): -1.664 0.476 ----- 0.352 2.155 1.232 RESID 79 (T): 1.597 -0.123 ----- 3.291 -0.262 0.206 RESID 80 (L): -2.789 0.030 ----- -0.460 -2.339 -0.113 RESID 81 (I): 1.186 0.277 ----- -1.028 -1.212 0.443 RESID 82 (N): 1.159 -0.057 ----- -1.035 -0.172 -0.178 RESID 83 (G): 4.629 ----- ----- 1.284 ----- 0.119 RESID 84 (G): 1.747 ----- ----- 0.559 ----- 0.092 RESID 85 (E): 0.252 0.058 ----- -0.527 0.734 0.035 RESID 86 (S): -1.380 -0.020 ----- -0.284 -0.208 0.213 RESID 87 (A): 4.942 0.363 ----- -1.478 0.926 -0.299 RESID 88 (P): ----- 0.060 ----- -0.548 -0.806 ----- RESID 89 (T): -0.102 -0.187 ----- 0.298 0.618 0.256 RESID 90 (T): -1.916 -0.195 ----- 0.626 -0.083 -0.224 RESID 91 (L): 2.170 -0.289 ----- 0.878 -1.088 0.054 RESID 92 (T): -4.974 -0.204 ----- 0.141 -0.078 -0.268 RESID 93 (Q): -1.505 -0.009 ----- -0.865 -0.379 -0.262 RESID 94 (Q): -0.386 -0.118 ----- 0.027 -1.545 0.033 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 75 Average Difference: -0.070 +/- 2.928 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 94 Average Difference: -0.074 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 88 Average Difference: -0.063 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 79 Average Difference: 0.055 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 77 Average Difference: -0.153 +/- 0.561 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.437 -0.037 RESID 4 (S): CA 58.290 58.290 58.618 -0.328 RESID 4 (S): CB 63.790 63.790 63.865 -0.075 RESID 5 (E): N 121.960 121.960 126.341 -4.381 RESID 5 (E): HA 4.410 4.410 4.625 -0.215 RESID 5 (E): CA 55.610 55.610 55.900 -0.290 RESID 5 (E): CB 31.950 31.950 30.843 1.107 RESID 5 (E): H 8.450 8.450 8.496 -0.046 RESID 6 (V): N 122.170 122.170 123.250 -1.080 RESID 6 (V): HA 4.070 4.070 4.457 -0.387 RESID 6 (V): CA 56.380 56.380 59.096 -2.716 RESID 6 (V): CB 29.500 29.500 31.353 -1.853 RESID 6 (V): H 8.260 8.260 8.200 0.060 RESID 9 (L): N 123.830 123.830 121.680 2.150 RESID 9 (L): HA 4.490 4.490 4.476 0.014 RESID 9 (L): CA 54.820 54.820 54.191 0.629 RESID 9 (L): CB 41.930 41.930 42.120 -0.190 RESID 9 (L): H 7.770 7.770 7.998 -0.228 RESID 11 (D): HA 4.730 4.730 4.753 -0.023 RESID 11 (D): CA 53.060 53.060 53.354 -0.294 RESID 11 (D): CB 38.110 38.110 41.929 -3.819 RESID 12 (L): N 122.730 122.730 123.384 -0.654 RESID 12 (L): HA 4.660 4.660 4.269 0.391 RESID 12 (L): CA 55.130 55.130 55.992 -0.862 RESID 12 (L): CB 43.390 43.390 42.823 0.567 RESID 12 (L): H 7.420 7.420 8.441 -1.021 RESID 13 (S): N 120.760 120.760 119.772 0.988 RESID 13 (S): HA 4.270 4.270 4.734 -0.464 RESID 13 (S): CA 56.880 56.880 57.612 -0.732 RESID 13 (S): CB 65.890 65.890 66.211 -0.321 RESID 13 (S): H 9.020 9.020 8.014 1.006 RESID 14 (F): N 119.920 119.920 119.938 -0.018 RESID 14 (F): HA 5.510 5.510 4.868 0.642 RESID 14 (F): CA 56.760 56.760 57.154 -0.395 RESID 14 (F): CB 39.930 39.930 41.433 -1.503 RESID 14 (F): H 8.370 8.370 8.520 -0.150 RESID 15 (V): N 117.820 117.820 116.402 1.418 RESID 15 (V): HA 4.680 4.680 4.560 0.120 RESID 15 (V): CA 58.880 58.880 60.879 -1.999 RESID 15 (V): CB 36.900 36.900 35.599 1.301 RESID 15 (V): H 9.100 9.100 8.397 0.703 RESID 16 (D): N 116.850 116.850 120.643 -3.793 RESID 16 (D): HA 4.190 4.190 4.327 -0.137 RESID 16 (D): CA 54.550 54.550 55.077 -0.527 RESID 16 (D): CB 38.920 38.920 40.239 -1.319 RESID 16 (D): H 8.520 8.520 8.694 -0.174 RESID 17 (I): N 118.600 118.600 120.196 -1.596 RESID 17 (I): HA 4.150 4.150 4.188 -0.038 RESID 17 (I): CA 63.190 63.190 61.792 1.398 RESID 17 (I): CB 37.770 37.770 38.908 -1.138 RESID 17 (I): H 8.150 8.150 8.032 0.118 RESID 18 (T): N 122.160 122.160 121.297 0.863 RESID 18 (T): HA 4.910 4.910 4.591 0.319 RESID 18 (T): CA 60.570 60.570 60.489 0.081 RESID 18 (T): CB 70.600 70.600 70.446 0.154 RESID 18 (T): H 8.740 8.740 8.247 0.493 RESID 19 (D): N 115.600 115.600 122.413 -6.813 RESID 19 (D): HA 4.480 4.480 4.523 -0.043 RESID 19 (D): CA 54.880 54.880 55.918 -1.038 RESID 19 (D): CB 40.430 40.430 40.338 0.092 RESID 19 (D): H 8.450 8.450 8.717 -0.267 RESID 20 (S): N 108.500 108.500 112.270 -3.770 RESID 20 (S): HA 4.620 4.620 4.614 0.006 RESID 20 (S): CA 57.660 57.660 57.800 -0.140 RESID 20 (S): CB 66.090 66.090 63.872 2.218 RESID 20 (S): H 8.120 8.120 7.979 0.141 RESID 21 (S): N 116.590 116.590 115.897 0.693 RESID 21 (S): HA 5.230 5.230 5.173 0.057 RESID 21 (S): CA 56.730 56.730 57.584 -0.854 RESID 21 (S): CB 66.730 66.730 65.537 1.192 RESID 21 (S): H 7.530 7.530 7.544 -0.014 RESID 22 (I): N 113.850 113.850 117.226 -3.376 RESID 22 (I): HA 4.490 4.490 5.015 -0.525 RESID 22 (I): CA 60.320 60.320 59.032 1.288 RESID 22 (I): CB 42.650 42.650 42.252 0.398 RESID 22 (I): H 8.210 8.210 7.918 0.292 RESID 23 (G): N 112.950 112.950 113.230 -0.280 RESID 23 (G): CA 44.110 44.110 43.967 0.143 RESID 23 (G): H 8.300 8.300 8.244 0.056 RESID 24 (L): N 123.740 123.740 125.548 -1.808 RESID 24 (L): HA 4.820 4.820 4.191 0.629 RESID 24 (L): CA 53.930 53.930 55.711 -1.781 RESID 24 (L): CB 42.470 42.470 41.703 0.767 RESID 24 (L): H 8.820 8.820 7.742 1.078 RESID 25 (R): N 119.980 119.980 123.600 -3.620 RESID 25 (R): HA 4.890 4.890 4.531 0.359 RESID 25 (R): CA 54.040 54.040 55.154 -1.114 RESID 25 (R): CB 33.850 33.850 34.035 -0.185 RESID 25 (R): H 8.570 8.570 7.944 0.626 RESID 26 (W): N 122.480 122.480 124.759 -2.279 RESID 26 (W): HA 4.840 4.840 5.032 -0.192 RESID 26 (W): CA 56.790 56.790 55.915 0.875 RESID 26 (W): CB 31.460 31.460 31.137 0.322 RESID 26 (W): H 7.960 7.960 7.421 0.539 RESID 27 (T): N 119.820 119.820 118.238 1.582 RESID 27 (T): HA 4.750 4.750 4.604 0.146 RESID 27 (T): CA 60.690 60.690 59.889 0.800 RESID 27 (T): CB 68.460 68.460 68.788 -0.328 RESID 27 (T): H 9.780 9.780 8.477 1.303 RESID 28 (P): HA 4.470 4.470 4.542 -0.072 RESID 28 (P): CA 63.260 63.260 63.232 0.028 RESID 28 (P): CB 31.980 31.980 32.377 -0.397 RESID 29 (L): N 124.220 124.220 121.585 2.635 RESID 29 (L): HA 4.490 4.490 4.615 -0.125 RESID 29 (L): CA 54.150 54.150 53.907 0.243 RESID 29 (L): CB 43.040 43.040 43.139 -0.099 RESID 29 (L): H 8.570 8.570 8.389 0.181 RESID 30 (N): N 119.950 119.950 122.735 -2.785 RESID 30 (N): HA 4.700 4.700 4.368 0.332 RESID 30 (N): CA 53.570 53.570 55.646 -2.076 RESID 30 (N): CB 38.340 38.340 38.538 -0.198 RESID 30 (N): H 8.630 8.630 9.032 -0.402 RESID 31 (S): N 114.290 114.290 113.465 0.825 RESID 31 (S): HA 4.560 4.560 4.446 0.114 RESID 31 (S): CA 57.500 57.500 59.392 -1.892 RESID 31 (S): CB 63.480 63.480 63.538 -0.058 RESID 31 (S): H 8.090 8.090 8.308 -0.218 RESID 32 (S): HA 4.560 4.560 4.335 0.225 RESID 32 (S): CA 58.140 58.140 59.105 -0.965 RESID 32 (S): CB 63.730 63.730 63.625 0.105 RESID 33 (T): N 114.160 114.160 120.328 -6.168 RESID 33 (T): HA 4.300 4.300 4.175 0.125 RESID 33 (T): CA 63.620 63.620 63.712 -0.091 RESID 33 (T): CB 69.530 69.530 69.448 0.082 RESID 33 (T): H 8.000 8.000 8.207 -0.207 RESID 34 (I): N 121.090 121.090 125.975 -4.885 RESID 34 (I): HA 4.300 4.300 4.202 0.098 RESID 34 (I): CA 61.920 61.920 60.508 1.412 RESID 34 (I): CB 38.080 38.080 35.904 2.176 RESID 34 (I): H 7.980 7.980 8.484 -0.504 RESID 35 (I): N 126.230 126.230 122.080 4.150 RESID 35 (I): HA 4.220 4.220 4.383 -0.163 RESID 35 (I): CA 61.720 61.720 59.432 2.288 RESID 35 (I): CB 38.790 38.790 40.966 -2.176 RESID 35 (I): H 8.810 8.810 7.678 1.132 RESID 36 (G): CA 45.520 45.520 45.613 -0.093 RESID 37 (Y): N 120.400 120.400 124.374 -3.974 RESID 37 (Y): HA 5.070 5.070 4.468 0.602 RESID 37 (Y): CA 57.930 57.930 58.101 -0.171 RESID 37 (Y): CB 38.950 38.950 40.251 -1.301 RESID 37 (Y): H 7.340 7.340 7.895 -0.555 RESID 38 (R): HA 5.150 5.150 4.671 0.479 RESID 38 (R): CA 54.450 54.450 54.538 -0.088 RESID 38 (R): CB 31.530 31.530 32.942 -1.412 RESID 39 (I): N 129.570 129.570 124.650 4.920 RESID 39 (I): HA 5.060 5.060 4.588 0.472 RESID 39 (I): CA 60.030 60.030 59.847 0.182 RESID 39 (I): CB 40.780 40.780 39.157 1.623 RESID 39 (I): H 9.040 9.040 8.262 0.778 RESID 40 (T): N 120.430 120.430 123.397 -2.967 RESID 40 (T): HA 5.210 5.210 4.615 0.595 RESID 40 (T): CA 61.130 61.130 61.785 -0.655 RESID 40 (T): CB 71.090 71.090 71.018 0.072 RESID 40 (T): H 8.880 8.880 8.068 0.812 RESID 41 (V): HA 5.030 5.030 4.488 0.542 RESID 41 (V): CA 61.280 61.280 59.734 1.546 RESID 41 (V): CB 33.800 33.800 34.705 -0.905 RESID 41 (V): H 8.820 8.820 8.480 0.340 RESID 42 (V): N 127.670 127.670 126.722 0.948 RESID 42 (V): HA 4.650 4.650 4.340 0.310 RESID 42 (V): CA 60.320 60.320 60.166 0.154 RESID 42 (V): CB 35.800 35.800 36.162 -0.362 RESID 42 (V): H 9.100 9.100 9.188 -0.088 RESID 43 (A): N 131.340 131.340 128.354 2.986 RESID 43 (A): HA 4.410 4.410 3.816 0.594 RESID 43 (A): CA 52.420 52.420 50.767 1.653 RESID 43 (A): CB 18.750 18.750 19.480 -0.730 RESID 43 (A): H 9.420 9.420 8.463 0.957 RESID 44 (A): N 126.040 126.040 126.510 -0.470 RESID 44 (A): HA 4.120 4.120 4.313 -0.193 RESID 44 (A): CA 53.790 53.790 53.039 0.751 RESID 44 (A): CB 18.680 18.680 19.450 -0.769 RESID 44 (A): H 8.260 8.260 8.180 0.080 RESID 45 (G): CA 45.620 45.620 44.497 1.123 RESID 45 (G): H 8.700 8.700 8.001 0.699 RESID 46 (E): N 119.650 119.650 119.580 0.070 RESID 46 (E): HA 4.470 4.470 4.477 -0.007 RESID 46 (E): CA 55.870 55.870 55.333 0.537 RESID 46 (E): CB 30.520 30.520 32.539 -2.019 RESID 46 (E): H 8.110 8.110 7.221 0.889 RESID 47 (G): N 107.160 107.160 109.321 -2.161 RESID 47 (G): CA 45.910 45.910 45.700 0.210 RESID 47 (G): H 8.400 8.400 8.636 -0.236 RESID 48 (I): N 120.010 120.010 120.934 -0.924 RESID 48 (I): HA 4.620 4.620 4.327 0.293 RESID 48 (I): CA 58.500 58.500 57.919 0.581 RESID 48 (I): CB 39.400 39.400 41.326 -1.926 RESID 48 (I): H 7.440 7.440 7.341 0.099 RESID 49 (P): HA 4.530 4.530 4.503 0.027 RESID 49 (P): CA 63.590 63.590 62.344 1.246 RESID 49 (P): CB 31.880 31.880 32.167 -0.287 RESID 50 (I): N 122.120 122.120 119.536 2.584 RESID 50 (I): HA 4.150 4.150 3.985 0.165 RESID 50 (I): CA 63.310 63.310 60.937 2.373 RESID 50 (I): CB 38.020 38.020 38.963 -0.943 RESID 50 (I): H 8.720 8.720 7.961 0.759 RESID 51 (F): HA 4.770 4.770 4.576 0.194 RESID 51 (F): CA 57.900 57.900 58.343 -0.443 RESID 51 (F): CB 41.870 41.870 39.557 2.313 RESID 52 (E): HA 5.350 5.350 4.256 1.094 RESID 52 (E): CA 55.140 55.140 56.406 -1.266 RESID 52 (E): CB 32.030 32.030 30.607 1.423 RESID 53 (D): N 122.750 122.750 119.423 3.327 RESID 53 (D): HA 5.000 5.000 4.890 0.110 RESID 53 (D): CA 52.950 52.950 53.471 -0.521 RESID 53 (D): CB 44.770 44.770 44.528 0.242 RESID 53 (D): H 8.850 8.850 7.959 0.891 RESID 54 (F): N 121.100 121.100 121.458 -0.358 RESID 54 (F): HA 5.380 5.380 5.169 0.211 RESID 54 (F): CA 56.180 56.180 57.071 -0.891 RESID 54 (F): CB 42.110 42.110 40.596 1.514 RESID 54 (F): H 8.770 8.770 8.636 0.134 RESID 55 (V): N 125.760 125.760 125.680 0.080 RESID 55 (V): HA 4.320 4.320 4.438 -0.118 RESID 55 (V): CA 59.140 59.140 59.343 -0.203 RESID 55 (V): CB 34.940 34.940 36.033 -1.093 RESID 55 (V): H 8.290 8.290 8.045 0.245 RESID 56 (D): N 127.100 127.100 127.165 -0.065 RESID 56 (D): HA 4.560 4.560 4.649 -0.089 RESID 56 (D): CA 54.980 54.980 54.667 0.313 RESID 56 (D): CB 42.730 42.730 41.671 1.059 RESID 56 (D): H 8.460 8.460 8.644 -0.184 RESID 57 (S): N 119.630 119.630 117.820 1.810 RESID 57 (S): HA 4.330 4.330 4.536 -0.206 RESID 57 (S): CA 60.630 60.630 61.843 -1.214 RESID 57 (S): CB 62.680 62.680 63.440 -0.760 RESID 57 (S): H 8.260 8.260 8.733 -0.473 RESID 58 (S): N 117.030 117.030 115.978 1.052 RESID 58 (S): HA 4.400 4.400 4.310 0.090 RESID 58 (S): CA 60.430 60.430 60.758 -0.328 RESID 58 (S): CB 63.700 63.700 63.084 0.616 RESID 58 (S): H 9.080 9.080 8.252 0.828 RESID 59 (V): N 119.350 119.350 119.149 0.201 RESID 59 (V): HA 3.790 3.790 3.822 -0.032 RESID 59 (V): CA 65.670 65.670 64.786 0.884 RESID 59 (V): CB 32.400 32.400 32.130 0.270 RESID 59 (V): H 7.570 7.570 7.558 0.012 RESID 60 (G): N 104.070 104.070 107.017 -2.947 RESID 60 (G): CA 44.430 44.430 46.064 -1.634 RESID 60 (G): H 6.120 6.120 7.987 -1.867 RESID 61 (Y): N 117.690 117.690 121.940 -4.250 RESID 61 (Y): HA 5.030 5.030 4.604 0.426 RESID 61 (Y): CA 56.320 56.320 55.806 0.514 RESID 61 (Y): CB 41.700 41.700 41.505 0.195 RESID 61 (Y): H 6.080 6.080 7.511 -1.431 RESID 62 (Y): N 126.650 126.650 123.989 2.661 RESID 62 (Y): HA 4.440 4.440 4.421 0.019 RESID 62 (Y): CA 58.560 58.560 57.020 1.540 RESID 62 (Y): CB 43.550 43.550 42.748 0.802 RESID 62 (Y): H 8.440 8.440 7.231 1.209 RESID 63 (T): N 122.160 122.160 117.695 4.465 RESID 63 (T): HA 4.780 4.780 4.535 0.245 RESID 63 (T): CA 61.610 61.610 60.709 0.901 RESID 63 (T): CB 69.810 69.810 70.812 -1.002 RESID 63 (T): H 7.380 7.380 6.988 0.392 RESID 64 (V): N 127.940 127.940 123.253 4.687 RESID 64 (V): HA 3.660 3.660 4.643 -0.983 RESID 64 (V): CA 61.840 61.840 60.668 1.172 RESID 64 (V): CB 31.840 31.840 32.091 -0.251 RESID 64 (V): H 8.860 8.860 8.128 0.732 RESID 65 (T): N 116.150 116.150 115.640 0.510 RESID 65 (T): HA 4.640 4.640 5.102 -0.462 RESID 65 (T): CA 59.470 59.470 59.641 -0.171 RESID 65 (T): CB 71.160 71.160 71.317 -0.157 RESID 65 (T): H 7.290 7.290 8.210 -0.920 RESID 66 (G): N 105.560 105.560 109.049 -3.489 RESID 66 (G): CA 45.860 45.860 44.788 1.072 RESID 66 (G): H 8.450 8.450 8.403 0.047 RESID 67 (L): N 119.080 119.080 121.196 -2.116 RESID 67 (L): HA 4.180 4.180 3.961 0.219 RESID 67 (L): CA 53.380 53.380 53.033 0.347 RESID 67 (L): CB 41.630 41.630 40.833 0.797 RESID 67 (L): H 7.850 7.850 7.549 0.301 RESID 68 (E): N 120.030 120.030 123.959 -3.929 RESID 68 (E): HA 4.920 4.920 4.221 0.699 RESID 68 (E): CA 52.510 52.510 55.656 -3.146 RESID 68 (E): CB 31.040 31.040 29.065 1.975 RESID 68 (E): H 8.500 8.500 8.637 -0.137 RESID 69 (P): HA 4.470 4.470 4.425 0.045 RESID 69 (P): CA 62.740 62.740 63.141 -0.400 RESID 69 (P): CB 31.410 31.410 32.119 -0.709 RESID 70 (G): N 106.940 106.940 108.840 -1.900 RESID 70 (G): CA 45.830 45.830 45.673 0.157 RESID 70 (G): H 8.500 8.500 8.819 -0.319 RESID 71 (I): N 120.080 120.080 121.688 -1.608 RESID 71 (I): HA 4.080 4.080 4.212 -0.132 RESID 71 (I): CA 58.710 58.710 60.139 -1.429 RESID 71 (I): CB 40.410 40.410 39.711 0.699 RESID 71 (I): H 7.510 7.510 7.448 0.062 RESID 72 (D): N 124.920 124.920 127.418 -2.498 RESID 72 (D): HA 4.930 4.930 4.638 0.292 RESID 72 (D): CA 54.260 54.260 53.766 0.494 RESID 72 (D): CB 41.120 41.120 41.516 -0.396 RESID 72 (D): H 8.190 8.190 8.538 -0.348 RESID 73 (Y): N 122.440 122.440 124.924 -2.484 RESID 73 (Y): HA 5.070 5.070 4.809 0.261 RESID 73 (Y): CA 57.390 57.390 57.579 -0.189 RESID 73 (Y): CB 40.550 40.550 40.604 -0.054 RESID 73 (Y): H 9.310 9.310 8.561 0.749 RESID 74 (D): N 122.980 122.980 124.946 -1.966 RESID 74 (D): HA 5.220 5.220 4.906 0.314 RESID 74 (D): CA 53.900 53.900 54.061 -0.161 RESID 74 (D): CB 42.120 42.120 41.465 0.655 RESID 74 (D): H 9.290 9.290 8.891 0.399 RESID 75 (I): N 124.270 124.270 120.306 3.964 RESID 75 (I): HA 5.470 5.470 5.007 0.463 RESID 75 (I): CA 58.400 58.400 58.305 0.095 RESID 75 (I): CB 40.900 40.900 40.913 -0.013 RESID 75 (I): H 8.810 8.810 8.276 0.534 RESID 76 (S): N 121.300 121.300 116.335 4.965 RESID 76 (S): HA 5.800 5.800 4.750 1.050 RESID 76 (S): CA 56.340 56.340 57.824 -1.484 RESID 76 (S): CB 66.180 66.180 65.775 0.406 RESID 76 (S): H 8.760 8.760 8.691 0.069 RESID 77 (V): N 124.740 124.740 122.053 2.687 RESID 77 (V): HA 4.760 4.760 4.270 0.490 RESID 77 (V): CA 61.190 61.190 61.540 -0.350 RESID 77 (V): CB 33.270 33.270 33.812 -0.542 RESID 77 (V): H 9.420 9.420 8.391 1.029 RESID 78 (I): N 126.300 126.300 127.981 -1.681 RESID 78 (I): HA 4.710 4.710 4.329 0.381 RESID 78 (I): CA 61.160 61.160 60.545 0.615 RESID 78 (I): CB 41.050 41.050 40.258 0.792 RESID 78 (I): H 9.370 9.370 8.351 1.019 RESID 79 (T): N 122.350 122.350 122.519 -0.169 RESID 79 (T): HA 4.280 4.280 4.382 -0.102 RESID 79 (T): CA 64.260 64.260 61.763 2.497 RESID 79 (T): CB 69.130 69.130 69.266 -0.136 RESID 79 (T): H 8.550 8.550 8.352 0.198 RESID 80 (L): N 128.900 128.900 130.491 -1.591 RESID 80 (L): HA 4.730 4.730 4.705 0.025 RESID 80 (L): CA 54.060 54.060 54.405 -0.345 RESID 80 (L): CB 41.470 41.470 44.320 -2.850 RESID 80 (L): H 8.660 8.660 8.828 -0.168 RESID 81 (I): N 121.640 121.640 122.092 -0.452 RESID 81 (I): HA 4.870 4.870 4.481 0.389 RESID 81 (I): CA 59.300 59.300 58.916 0.384 RESID 81 (I): CB 40.510 40.510 40.798 -0.288 RESID 81 (I): H 8.350 8.350 7.911 0.439 RESID 82 (N): N 123.240 123.240 119.257 3.983 RESID 82 (N): HA 4.640 4.640 4.588 0.052 RESID 82 (N): CA 53.450 53.450 54.214 -0.764 RESID 82 (N): CB 38.940 38.940 39.420 -0.480 RESID 82 (N): H 8.820 8.820 8.660 0.160 RESID 83 (G): N 112.680 112.680 108.095 4.585 RESID 83 (G): CA 45.420 45.420 44.858 0.562 RESID 83 (G): H 8.630 8.630 7.864 0.766 RESID 84 (G): N 108.560 108.560 109.131 -0.571 RESID 84 (G): CA 45.190 45.190 44.259 0.931 RESID 84 (G): H 8.280 8.280 8.181 0.099 RESID 85 (E): N 120.690 120.690 119.503 1.187 RESID 85 (E): HA 4.320 4.320 4.409 -0.089 RESID 85 (E): CA 56.480 56.480 56.280 0.200 RESID 85 (E): CB 30.480 30.480 30.424 0.056 RESID 85 (E): H 8.460 8.460 8.318 0.142 RESID 86 (S): N 116.860 116.860 116.915 -0.055 RESID 86 (S): HA 4.430 4.430 4.345 0.085 RESID 86 (S): CA 57.920 57.920 59.184 -1.264 RESID 86 (S): CB 63.720 63.720 63.676 0.044 RESID 86 (S): H 8.350 8.350 8.481 -0.131 RESID 87 (A): N 126.890 126.890 126.001 0.889 RESID 87 (A): HA 4.580 4.580 4.558 0.022 RESID 87 (A): CA 50.450 50.450 51.068 -0.618 RESID 87 (A): CB 18.110 18.110 18.461 -0.351 RESID 87 (A): H 8.240 8.240 8.405 -0.165 RESID 88 (P): HA 4.470 4.470 4.533 -0.063 RESID 88 (P): CA 62.960 62.960 62.976 -0.016 RESID 88 (P): CB 31.460 31.460 32.312 -0.852 RESID 89 (T): N 114.280 114.280 116.771 -2.491 RESID 89 (T): HA 4.340 4.340 4.553 -0.213 RESID 89 (T): CA 62.320 62.320 61.329 0.991 RESID 89 (T): CB 69.530 69.530 69.783 -0.253 RESID 89 (T): H 8.270 8.270 8.190 0.080 RESID 90 (T): N 116.290 116.290 118.834 -2.544 RESID 90 (T): HA 4.330 4.330 4.402 -0.072 RESID 90 (T): CA 61.890 61.890 61.158 0.732 RESID 90 (T): CB 69.500 69.500 69.488 0.012 RESID 90 (T): H 8.090 8.090 8.221 -0.131 RESID 91 (L): N 124.660 124.660 120.209 4.451 RESID 91 (L): HA 4.410 4.410 4.227 0.183 RESID 91 (L): CA 55.590 55.590 55.015 0.575 RESID 91 (L): CB 41.600 41.600 41.981 -0.381 RESID 91 (L): H 8.290 8.290 8.201 0.089 RESID 92 (T): N 115.030 115.030 114.066 0.964 RESID 92 (T): HA 4.300 4.300 4.136 0.164 RESID 92 (T): CA 61.890 61.890 63.234 -1.344 RESID 92 (T): CB 69.500 69.500 69.165 0.335 RESID 92 (T): H 8.100 8.100 8.047 0.053 RESID 93 (Q): N 123.200 123.200 126.914 -3.714 RESID 93 (Q): HA 4.350 4.350 4.219 0.131 RESID 93 (Q): CA 55.720 55.720 56.251 -0.531 RESID 93 (Q): CB 29.050 29.050 29.156 -0.106 RESID 93 (Q): H 8.380 8.380 8.258 0.122 RESID 94 (Q): N 122.720 122.720 119.592 3.128 RESID 94 (Q): HA 4.400 4.400 4.083 0.317 RESID 94 (Q): CA 55.780 55.780 55.534 0.246 RESID 94 (Q): CB 29.100 29.100 28.784 0.316 RESID 94 (Q): H 8.480 8.480 8.464 0.016 N HA C CA CB H RESID 5 (E): -4.381 -0.215 ----- -0.290 1.107 -0.046 RESID 6 (V): -1.080 -0.387 ----- -2.716 -1.853 0.060 RESID 9 (L): 2.150 0.014 ----- 0.629 -0.190 -0.228 RESID 11 (D): ----- -0.023 ----- -0.294 -3.819 ----- RESID 12 (L): -0.654 0.391 ----- -0.862 0.567 -1.021 RESID 13 (S): 0.988 -0.464 ----- -0.732 -0.321 1.006 RESID 14 (F): -0.018 0.642 ----- -0.395 -1.503 -0.150 RESID 15 (V): 1.418 0.120 ----- -1.999 1.301 0.703 RESID 16 (D): -3.793 -0.137 ----- -0.527 -1.319 -0.174 RESID 17 (I): -1.596 -0.038 ----- 1.398 -1.138 0.118 RESID 18 (T): 0.863 0.319 ----- 0.081 0.154 0.493 RESID 19 (D): -6.813 -0.043 ----- -1.038 0.092 -0.267 RESID 20 (S): -3.770 0.006 ----- -0.140 2.218 0.141 RESID 21 (S): 0.693 0.057 ----- -0.854 1.192 -0.014 RESID 22 (I): -3.376 -0.525 ----- 1.288 0.398 0.292 RESID 23 (G): -0.280 ----- ----- 0.143 ----- 0.056 RESID 24 (L): -1.808 0.629 ----- -1.781 0.767 1.078 RESID 25 (R): -3.620 0.359 ----- -1.114 -0.185 0.626 RESID 26 (W): -2.279 -0.192 ----- 0.875 0.322 0.539 RESID 27 (T): 1.582 0.146 ----- 0.800 -0.328 1.303 RESID 28 (P): ----- -0.072 ----- 0.028 -0.397 ----- RESID 29 (L): 2.635 -0.125 ----- 0.243 -0.099 0.181 RESID 30 (N): -2.785 0.332 ----- -2.076 -0.198 -0.402 RESID 31 (S): 0.825 0.114 ----- -1.892 -0.058 -0.218 RESID 32 (S): ----- 0.225 ----- -0.965 0.105 ----- RESID 33 (T): -6.168 0.125 ----- -0.091 0.082 -0.207 RESID 34 (I): -4.885 0.098 ----- 1.412 2.176 -0.504 RESID 35 (I): 4.150 -0.163 ----- 2.288 -2.176 1.132 RESID 36 (G): ----- ----- ----- -0.093 ----- ----- RESID 37 (Y): -3.974 0.602 ----- -0.171 -1.301 -0.555 RESID 38 (R): ----- 0.479 ----- -0.088 -1.412 ----- RESID 39 (I): 4.920 0.472 ----- 0.182 1.623 0.778 RESID 40 (T): -2.967 0.595 ----- -0.655 0.072 0.812 RESID 41 (V): ----- 0.542 ----- 1.546 -0.905 0.340 RESID 42 (V): 0.948 0.310 ----- 0.154 -0.362 -0.088 RESID 43 (A): 2.986 0.594 ----- 1.653 -0.730 0.957 RESID 44 (A): -0.470 -0.193 ----- 0.751 -0.769 0.080 RESID 45 (G): ----- ----- ----- 1.123 ----- 0.699 RESID 46 (E): 0.070 -0.007 ----- 0.537 -2.019 0.889 RESID 47 (G): -2.161 ----- ----- 0.210 ----- -0.236 RESID 48 (I): -0.924 0.293 ----- 0.581 -1.926 0.099 RESID 49 (P): ----- 0.027 ----- 1.246 -0.287 ----- RESID 50 (I): 2.584 0.165 ----- 2.373 -0.943 0.759 RESID 51 (F): ----- 0.194 ----- -0.443 2.313 ----- RESID 52 (E): ----- 1.094 ----- -1.266 1.423 ----- RESID 53 (D): 3.327 0.110 ----- -0.521 0.242 0.891 RESID 54 (F): -0.358 0.211 ----- -0.891 1.514 0.134 RESID 55 (V): 0.080 -0.118 ----- -0.203 -1.093 0.245 RESID 56 (D): -0.065 -0.089 ----- 0.313 1.059 -0.184 RESID 57 (S): 1.810 -0.206 ----- -1.214 -0.760 -0.473 RESID 58 (S): 1.052 0.090 ----- -0.328 0.616 0.828 RESID 59 (V): 0.201 -0.032 ----- 0.884 0.270 0.012 RESID 60 (G): -2.947 ----- ----- -1.634 ----- -1.867 RESID 61 (Y): -4.250 0.426 ----- 0.514 0.195 -1.431 RESID 62 (Y): 2.661 0.019 ----- 1.540 0.802 1.209 RESID 63 (T): 4.465 0.245 ----- 0.901 -1.002 0.392 RESID 64 (V): 4.687 -0.983 ----- 1.172 -0.251 0.732 RESID 65 (T): 0.510 -0.462 ----- -0.171 -0.157 -0.920 RESID 66 (G): -3.489 ----- ----- 1.072 ----- 0.047 RESID 67 (L): -2.116 0.219 ----- 0.347 0.797 0.301 RESID 68 (E): -3.929 0.699 ----- -3.146 1.975 -0.137 RESID 69 (P): ----- 0.045 ----- -0.400 -0.709 ----- RESID 70 (G): -1.900 ----- ----- 0.157 ----- -0.319 RESID 71 (I): -1.608 -0.132 ----- -1.429 0.699 0.062 RESID 72 (D): -2.498 0.292 ----- 0.494 -0.396 -0.348 RESID 73 (Y): -2.484 0.261 ----- -0.189 -0.054 0.749 RESID 74 (D): -1.966 0.314 ----- -0.161 0.655 0.399 RESID 75 (I): 3.964 0.463 ----- 0.095 -0.013 0.534 RESID 76 (S): 4.965 1.050 ----- -1.484 0.406 0.069 RESID 77 (V): 2.687 0.490 ----- -0.350 -0.542 1.029 RESID 78 (I): -1.681 0.381 ----- 0.615 0.792 1.019 RESID 79 (T): -0.169 -0.102 ----- 2.497 -0.136 0.198 RESID 80 (L): -1.591 0.025 ----- -0.345 -2.850 -0.168 RESID 81 (I): -0.452 0.389 ----- 0.384 -0.288 0.439 RESID 82 (N): 3.983 0.052 ----- -0.764 -0.480 0.160 RESID 83 (G): 4.585 ----- ----- 0.562 ----- 0.766 RESID 84 (G): -0.571 ----- ----- 0.931 ----- 0.099 RESID 85 (E): 1.187 -0.089 ----- 0.200 0.056 0.142 RESID 86 (S): -0.055 0.085 ----- -1.264 0.044 -0.131 RESID 87 (A): 0.889 0.022 ----- -0.618 -0.351 -0.165 RESID 88 (P): ----- -0.063 ----- -0.016 -0.852 ----- RESID 89 (T): -2.491 -0.213 ----- 0.991 -0.253 0.080 RESID 90 (T): -2.544 -0.072 ----- 0.732 0.012 -0.131 RESID 91 (L): 4.451 0.183 ----- 0.575 -0.381 0.089 RESID 92 (T): 0.964 0.164 ----- -1.344 0.335 0.053 RESID 93 (Q): -3.714 0.131 ----- -0.531 -0.106 0.122 RESID 94 (Q): 3.128 0.317 ----- 0.246 0.316 0.016 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 75 Average Difference: 0.297 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 94 Average Difference: -0.100 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 88 Average Difference: 0.035 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 79 Average Difference: 0.105 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 77 Average Difference: -0.176 +/- 0.578 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.606 -0.206 RESID 4 (S): CA 58.290 58.290 58.441 -0.151 RESID 4 (S): CB 63.790 63.790 63.460 0.330 RESID 5 (E): N 121.960 121.960 120.980 0.980 RESID 5 (E): HA 4.410 4.410 4.417 -0.007 RESID 5 (E): CA 55.610 55.610 56.830 -1.220 RESID 5 (E): CB 31.950 31.950 30.767 1.183 RESID 5 (E): H 8.450 8.450 8.590 -0.140 RESID 6 (V): N 122.170 122.170 123.882 -1.712 RESID 6 (V): HA 4.070 4.070 4.372 -0.302 RESID 6 (V): CA 56.380 56.380 59.968 -3.588 RESID 6 (V): CB 29.500 29.500 31.801 -2.301 RESID 6 (V): H 8.260 8.260 8.205 0.055 RESID 9 (L): N 123.830 123.830 122.315 1.515 RESID 9 (L): HA 4.490 4.490 4.501 -0.011 RESID 9 (L): CA 54.820 54.820 54.159 0.661 RESID 9 (L): CB 41.930 41.930 41.694 0.235 RESID 9 (L): H 7.770 7.770 7.999 -0.229 RESID 11 (D): HA 4.730 4.730 4.744 -0.014 RESID 11 (D): CA 53.060 53.060 53.834 -0.774 RESID 11 (D): CB 38.110 38.110 41.898 -3.788 RESID 12 (L): N 122.730 122.730 121.507 1.223 RESID 12 (L): HA 4.660 4.660 4.280 0.380 RESID 12 (L): CA 55.130 55.130 55.327 -0.197 RESID 12 (L): CB 43.390 43.390 43.058 0.332 RESID 12 (L): H 7.420 7.420 8.272 -0.852 RESID 13 (S): N 120.760 120.760 117.387 3.373 RESID 13 (S): HA 4.270 4.270 4.708 -0.438 RESID 13 (S): CA 56.880 56.880 57.106 -0.226 RESID 13 (S): CB 65.890 65.890 65.976 -0.086 RESID 13 (S): H 9.020 9.020 8.032 0.988 RESID 14 (F): N 119.920 119.920 120.522 -0.602 RESID 14 (F): HA 5.510 5.510 4.897 0.613 RESID 14 (F): CA 56.760 56.760 56.631 0.129 RESID 14 (F): CB 39.930 39.930 41.499 -1.569 RESID 14 (F): H 8.370 8.370 8.654 -0.284 RESID 15 (V): N 117.820 117.820 116.623 1.197 RESID 15 (V): HA 4.680 4.680 4.509 0.171 RESID 15 (V): CA 58.880 58.880 60.761 -1.881 RESID 15 (V): CB 36.900 36.900 35.329 1.571 RESID 15 (V): H 9.100 9.100 8.497 0.603 RESID 16 (D): N 116.850 116.850 119.897 -3.047 RESID 16 (D): HA 4.190 4.190 4.268 -0.078 RESID 16 (D): CA 54.550 54.550 55.259 -0.709 RESID 16 (D): CB 38.920 38.920 40.336 -1.416 RESID 16 (D): H 8.520 8.520 8.762 -0.242 RESID 17 (I): N 118.600 118.600 119.637 -1.037 RESID 17 (I): HA 4.150 4.150 3.952 0.198 RESID 17 (I): CA 63.190 63.190 62.789 0.401 RESID 17 (I): CB 37.770 37.770 38.501 -0.731 RESID 17 (I): H 8.150 8.150 7.986 0.164 RESID 18 (T): N 122.160 122.160 121.380 0.780 RESID 18 (T): HA 4.910 4.910 4.554 0.356 RESID 18 (T): CA 60.570 60.570 61.093 -0.523 RESID 18 (T): CB 70.600 70.600 70.427 0.173 RESID 18 (T): H 8.740 8.740 8.196 0.544 RESID 19 (D): N 115.600 115.600 121.453 -5.853 RESID 19 (D): HA 4.480 4.480 4.510 -0.030 RESID 19 (D): CA 54.880 54.880 55.730 -0.849 RESID 19 (D): CB 40.430 40.430 40.172 0.258 RESID 19 (D): H 8.450 8.450 8.649 -0.199 RESID 20 (S): N 108.500 108.500 113.821 -5.321 RESID 20 (S): HA 4.620 4.620 4.575 0.045 RESID 20 (S): CA 57.660 57.660 57.598 0.062 RESID 20 (S): CB 66.090 66.090 63.744 2.346 RESID 20 (S): H 8.120 8.120 7.997 0.123 RESID 21 (S): N 116.590 116.590 114.587 2.003 RESID 21 (S): HA 5.230 5.230 5.290 -0.060 RESID 21 (S): CA 56.730 56.730 57.303 -0.573 RESID 21 (S): CB 66.730 66.730 65.679 1.051 RESID 21 (S): H 7.530 7.530 7.530 0.000 RESID 22 (I): N 113.850 113.850 116.329 -2.479 RESID 22 (I): HA 4.490 4.490 4.738 -0.248 RESID 22 (I): CA 60.320 60.320 59.044 1.276 RESID 22 (I): CB 42.650 42.650 41.848 0.802 RESID 22 (I): H 8.210 8.210 7.909 0.301 RESID 23 (G): N 112.950 112.950 112.960 -0.010 RESID 23 (G): CA 44.110 44.110 43.829 0.281 RESID 23 (G): H 8.300 8.300 8.408 -0.108 RESID 24 (L): N 123.740 123.740 126.436 -2.696 RESID 24 (L): HA 4.820 4.820 4.283 0.537 RESID 24 (L): CA 53.930 53.930 55.519 -1.589 RESID 24 (L): CB 42.470 42.470 42.366 0.104 RESID 24 (L): H 8.820 8.820 7.865 0.955 RESID 25 (R): N 119.980 119.980 124.214 -4.234 RESID 25 (R): HA 4.890 4.890 4.590 0.300 RESID 25 (R): CA 54.040 54.040 54.827 -0.787 RESID 25 (R): CB 33.850 33.850 34.384 -0.534 RESID 25 (R): H 8.570 8.570 7.980 0.590 RESID 26 (W): N 122.480 122.480 124.187 -1.707 RESID 26 (W): HA 4.840 4.840 5.072 -0.232 RESID 26 (W): CA 56.790 56.790 56.131 0.659 RESID 26 (W): CB 31.460 31.460 30.948 0.512 RESID 26 (W): H 7.960 7.960 7.537 0.423 RESID 27 (T): N 119.820 119.820 119.102 0.718 RESID 27 (T): HA 4.750 4.750 4.652 0.098 RESID 27 (T): CA 60.690 60.690 60.273 0.416 RESID 27 (T): CB 68.460 68.460 68.932 -0.472 RESID 27 (T): H 9.780 9.780 8.516 1.264 RESID 28 (P): HA 4.470 4.470 4.528 -0.058 RESID 28 (P): CA 63.260 63.260 63.250 0.010 RESID 28 (P): CB 31.980 31.980 32.300 -0.320 RESID 29 (L): N 124.220 124.220 121.564 2.656 RESID 29 (L): HA 4.490 4.490 4.609 -0.119 RESID 29 (L): CA 54.150 54.150 53.968 0.182 RESID 29 (L): CB 43.040 43.040 42.920 0.120 RESID 29 (L): H 8.570 8.570 8.360 0.210 RESID 30 (N): N 119.950 119.950 123.097 -3.147 RESID 30 (N): HA 4.700 4.700 4.354 0.346 RESID 30 (N): CA 53.570 53.570 55.630 -2.060 RESID 30 (N): CB 38.340 38.340 38.495 -0.155 RESID 30 (N): H 8.630 8.630 9.107 -0.477 RESID 31 (S): N 114.290 114.290 112.153 2.137 RESID 31 (S): HA 4.560 4.560 4.490 0.070 RESID 31 (S): CA 57.500 57.500 59.232 -1.732 RESID 31 (S): CB 63.480 63.480 63.564 -0.084 RESID 31 (S): H 8.090 8.090 8.286 -0.196 RESID 32 (S): HA 4.560 4.560 4.368 0.192 RESID 32 (S): CA 58.140 58.140 59.588 -1.448 RESID 32 (S): CB 63.730 63.730 63.477 0.253 RESID 33 (T): N 114.160 114.160 119.889 -5.729 RESID 33 (T): HA 4.300 4.300 4.167 0.133 RESID 33 (T): CA 63.620 63.620 64.037 -0.417 RESID 33 (T): CB 69.530 69.530 69.363 0.167 RESID 33 (T): H 8.000 8.000 8.126 -0.126 RESID 34 (I): N 121.090 121.090 125.826 -4.736 RESID 34 (I): HA 4.300 4.300 4.234 0.066 RESID 34 (I): CA 61.920 61.920 60.051 1.869 RESID 34 (I): CB 38.080 38.080 35.770 2.310 RESID 34 (I): H 7.980 7.980 8.681 -0.701 RESID 35 (I): N 126.230 126.230 121.942 4.288 RESID 35 (I): HA 4.220 4.220 4.424 -0.204 RESID 35 (I): CA 61.720 61.720 59.467 2.253 RESID 35 (I): CB 38.790 38.790 41.483 -2.693 RESID 35 (I): H 8.810 8.810 7.670 1.140 RESID 36 (G): CA 45.520 45.520 45.385 0.135 RESID 37 (Y): N 120.400 120.400 123.088 -2.688 RESID 37 (Y): HA 5.070 5.070 4.859 0.211 RESID 37 (Y): CA 57.930 57.930 55.704 2.226 RESID 37 (Y): CB 38.950 38.950 40.339 -1.389 RESID 37 (Y): H 7.340 7.340 7.511 -0.171 RESID 38 (R): HA 5.150 5.150 4.885 0.265 RESID 38 (R): CA 54.450 54.450 54.532 -0.082 RESID 38 (R): CB 31.530 31.530 33.071 -1.541 RESID 39 (I): N 129.570 129.570 125.173 4.397 RESID 39 (I): HA 5.060 5.060 4.542 0.518 RESID 39 (I): CA 60.030 60.030 60.508 -0.478 RESID 39 (I): CB 40.780 40.780 38.587 2.193 RESID 39 (I): H 9.040 9.040 8.421 0.619 RESID 40 (T): N 120.430 120.430 124.051 -3.621 RESID 40 (T): HA 5.210 5.210 4.571 0.639 RESID 40 (T): CA 61.130 61.130 61.893 -0.763 RESID 40 (T): CB 71.090 71.090 70.473 0.617 RESID 40 (T): H 8.880 8.880 8.074 0.806 RESID 41 (V): HA 5.030 5.030 4.512 0.518 RESID 41 (V): CA 61.280 61.280 59.873 1.407 RESID 41 (V): CB 33.800 33.800 34.841 -1.041 RESID 41 (V): H 8.820 8.820 8.468 0.352 RESID 42 (V): N 127.670 127.670 126.216 1.454 RESID 42 (V): HA 4.650 4.650 4.337 0.313 RESID 42 (V): CA 60.320 60.320 60.169 0.151 RESID 42 (V): CB 35.800 35.800 36.313 -0.513 RESID 42 (V): H 9.100 9.100 9.163 -0.063 RESID 43 (A): N 131.340 131.340 127.840 3.500 RESID 43 (A): HA 4.410 4.410 3.756 0.654 RESID 43 (A): CA 52.420 52.420 50.759 1.661 RESID 43 (A): CB 18.750 18.750 19.451 -0.701 RESID 43 (A): H 9.420 9.420 8.411 1.009 RESID 44 (A): N 126.040 126.040 127.114 -1.074 RESID 44 (A): HA 4.120 4.120 4.251 -0.131 RESID 44 (A): CA 53.790 53.790 53.504 0.286 RESID 44 (A): CB 18.680 18.680 19.642 -0.962 RESID 44 (A): H 8.260 8.260 8.119 0.141 RESID 45 (G): CA 45.620 45.620 44.761 0.859 RESID 45 (G): H 8.700 8.700 7.872 0.828 RESID 46 (E): N 119.650 119.650 119.218 0.432 RESID 46 (E): HA 4.470 4.470 4.476 -0.006 RESID 46 (E): CA 55.870 55.870 55.492 0.378 RESID 46 (E): CB 30.520 30.520 32.598 -2.078 RESID 46 (E): H 8.110 8.110 7.232 0.878 RESID 47 (G): N 107.160 107.160 109.259 -2.099 RESID 47 (G): CA 45.910 45.910 45.762 0.148 RESID 47 (G): H 8.400 8.400 8.650 -0.250 RESID 48 (I): N 120.010 120.010 120.697 -0.687 RESID 48 (I): HA 4.620 4.620 4.374 0.246 RESID 48 (I): CA 58.500 58.500 57.958 0.542 RESID 48 (I): CB 39.400 39.400 41.214 -1.813 RESID 48 (I): H 7.440 7.440 7.577 -0.137 RESID 49 (P): HA 4.530 4.530 4.449 0.081 RESID 49 (P): CA 63.590 63.590 62.296 1.294 RESID 49 (P): CB 31.880 31.880 32.116 -0.236 RESID 50 (I): N 122.120 122.120 119.263 2.857 RESID 50 (I): HA 4.150 4.150 3.989 0.161 RESID 50 (I): CA 63.310 63.310 60.337 2.973 RESID 50 (I): CB 38.020 38.020 38.498 -0.478 RESID 50 (I): H 8.720 8.720 7.914 0.806 RESID 51 (F): HA 4.770 4.770 4.597 0.173 RESID 51 (F): CA 57.900 57.900 58.023 -0.123 RESID 51 (F): CB 41.870 41.870 39.511 2.358 RESID 52 (E): HA 5.350 5.350 4.277 1.073 RESID 52 (E): CA 55.140 55.140 56.155 -1.015 RESID 52 (E): CB 32.030 32.030 30.853 1.177 RESID 53 (D): N 122.750 122.750 119.155 3.595 RESID 53 (D): HA 5.000 5.000 4.757 0.243 RESID 53 (D): CA 52.950 52.950 53.423 -0.473 RESID 53 (D): CB 44.770 44.770 44.916 -0.146 RESID 53 (D): H 8.850 8.850 7.779 1.071 RESID 54 (F): N 121.100 121.100 120.305 0.795 RESID 54 (F): HA 5.380 5.380 5.159 0.221 RESID 54 (F): CA 56.180 56.180 56.895 -0.716 RESID 54 (F): CB 42.110 42.110 40.427 1.683 RESID 54 (F): H 8.770 8.770 8.524 0.246 RESID 55 (V): N 125.760 125.760 125.093 0.667 RESID 55 (V): HA 4.320 4.320 4.336 -0.016 RESID 55 (V): CA 59.140 59.140 59.562 -0.422 RESID 55 (V): CB 34.940 34.940 36.176 -1.236 RESID 55 (V): H 8.290 8.290 8.048 0.242 RESID 56 (D): N 127.100 127.100 127.304 -0.204 RESID 56 (D): HA 4.560 4.560 4.470 0.090 RESID 56 (D): CA 54.980 54.980 54.431 0.548 RESID 56 (D): CB 42.730 42.730 41.626 1.104 RESID 56 (D): H 8.460 8.460 8.451 0.009 RESID 57 (S): N 119.630 119.630 115.657 3.973 RESID 57 (S): HA 4.330 4.330 4.122 0.208 RESID 57 (S): CA 60.630 60.630 60.886 -0.256 RESID 57 (S): CB 62.680 62.680 63.117 -0.437 RESID 57 (S): H 8.260 8.260 8.465 -0.205 RESID 58 (S): N 117.030 117.030 115.008 2.022 RESID 58 (S): HA 4.400 4.400 4.203 0.197 RESID 58 (S): CA 60.430 60.430 61.122 -0.692 RESID 58 (S): CB 63.700 63.700 62.813 0.887 RESID 58 (S): H 9.080 9.080 8.136 0.944 RESID 59 (V): N 119.350 119.350 119.084 0.266 RESID 59 (V): HA 3.790 3.790 3.412 0.378 RESID 59 (V): CA 65.670 65.670 64.907 0.763 RESID 59 (V): CB 32.400 32.400 31.553 0.847 RESID 59 (V): H 7.570 7.570 7.267 0.303 RESID 60 (G): N 104.070 104.070 106.147 -2.077 RESID 60 (G): CA 44.430 44.430 45.819 -1.389 RESID 60 (G): H 6.120 6.120 7.580 -1.460 RESID 61 (Y): N 117.690 117.690 118.375 -0.685 RESID 61 (Y): HA 5.030 5.030 5.001 0.029 RESID 61 (Y): CA 56.320 56.320 54.270 2.050 RESID 61 (Y): CB 41.700 41.700 40.510 1.190 RESID 61 (Y): H 6.080 6.080 6.859 -0.779 RESID 62 (Y): N 126.650 126.650 120.262 6.388 RESID 62 (Y): HA 4.440 4.440 4.847 -0.407 RESID 62 (Y): CA 58.560 58.560 57.744 0.816 RESID 62 (Y): CB 43.550 43.550 43.128 0.422 RESID 62 (Y): H 8.440 8.440 8.814 -0.374 RESID 63 (T): N 122.160 122.160 118.487 3.673 RESID 63 (T): HA 4.780 4.780 4.709 0.071 RESID 63 (T): CA 61.610 61.610 60.737 0.873 RESID 63 (T): CB 69.810 69.810 70.172 -0.362 RESID 63 (T): H 7.380 7.380 7.129 0.251 RESID 64 (V): N 127.940 127.940 124.370 3.570 RESID 64 (V): HA 3.660 3.660 4.668 -1.008 RESID 64 (V): CA 61.840 61.840 60.936 0.904 RESID 64 (V): CB 31.840 31.840 32.562 -0.722 RESID 64 (V): H 8.860 8.860 8.214 0.646 RESID 65 (T): N 116.150 116.150 116.446 -0.296 RESID 65 (T): HA 4.640 4.640 5.131 -0.491 RESID 65 (T): CA 59.470 59.470 59.617 -0.147 RESID 65 (T): CB 71.160 71.160 70.964 0.196 RESID 65 (T): H 7.290 7.290 8.191 -0.901 RESID 66 (G): N 105.560 105.560 108.268 -2.708 RESID 66 (G): CA 45.860 45.860 44.918 0.942 RESID 66 (G): H 8.450 8.450 8.279 0.171 RESID 67 (L): N 119.080 119.080 120.809 -1.729 RESID 67 (L): HA 4.180 4.180 3.953 0.227 RESID 67 (L): CA 53.380 53.380 52.649 0.731 RESID 67 (L): CB 41.630 41.630 40.916 0.714 RESID 67 (L): H 7.850 7.850 8.059 -0.209 RESID 68 (E): N 120.030 120.030 124.025 -3.995 RESID 68 (E): HA 4.920 4.920 4.248 0.672 RESID 68 (E): CA 52.510 52.510 55.287 -2.777 RESID 68 (E): CB 31.040 31.040 29.026 2.014 RESID 68 (E): H 8.500 8.500 8.596 -0.096 RESID 69 (P): HA 4.470 4.470 4.395 0.075 RESID 69 (P): CA 62.740 62.740 63.071 -0.331 RESID 69 (P): CB 31.410 31.410 32.236 -0.826 RESID 70 (G): N 106.940 106.940 108.641 -1.701 RESID 70 (G): CA 45.830 45.830 45.687 0.143 RESID 70 (G): H 8.500 8.500 8.815 -0.315 RESID 71 (I): N 120.080 120.080 121.821 -1.741 RESID 71 (I): HA 4.080 4.080 4.210 -0.130 RESID 71 (I): CA 58.710 58.710 60.151 -1.441 RESID 71 (I): CB 40.410 40.410 39.653 0.757 RESID 71 (I): H 7.510 7.510 7.437 0.073 RESID 72 (D): N 124.920 124.920 127.777 -2.857 RESID 72 (D): HA 4.930 4.930 4.621 0.309 RESID 72 (D): CA 54.260 54.260 53.823 0.437 RESID 72 (D): CB 41.120 41.120 41.433 -0.313 RESID 72 (D): H 8.190 8.190 8.564 -0.374 RESID 73 (Y): N 122.440 122.440 125.029 -2.589 RESID 73 (Y): HA 5.070 5.070 4.786 0.284 RESID 73 (Y): CA 57.390 57.390 57.666 -0.276 RESID 73 (Y): CB 40.550 40.550 40.560 -0.010 RESID 73 (Y): H 9.310 9.310 8.475 0.835 RESID 74 (D): N 122.980 122.980 126.233 -3.253 RESID 74 (D): HA 5.220 5.220 4.907 0.313 RESID 74 (D): CA 53.900 53.900 53.850 0.050 RESID 74 (D): CB 42.120 42.120 41.368 0.751 RESID 74 (D): H 9.290 9.290 8.909 0.381 RESID 75 (I): N 124.270 124.270 120.273 3.997 RESID 75 (I): HA 5.470 5.470 4.870 0.600 RESID 75 (I): CA 58.400 58.400 58.268 0.132 RESID 75 (I): CB 40.900 40.900 40.594 0.306 RESID 75 (I): H 8.810 8.810 8.127 0.683 RESID 76 (S): N 121.300 121.300 117.852 3.448 RESID 76 (S): HA 5.800 5.800 4.806 0.994 RESID 76 (S): CA 56.340 56.340 57.997 -1.657 RESID 76 (S): CB 66.180 66.180 65.392 0.788 RESID 76 (S): H 8.760 8.760 8.671 0.089 RESID 77 (V): N 124.740 124.740 125.063 -0.323 RESID 77 (V): HA 4.760 4.760 4.221 0.539 RESID 77 (V): CA 61.190 61.190 61.884 -0.694 RESID 77 (V): CB 33.270 33.270 32.818 0.452 RESID 77 (V): H 9.420 9.420 8.453 0.967 RESID 78 (I): N 126.300 126.300 128.341 -2.041 RESID 78 (I): HA 4.710 4.710 4.319 0.391 RESID 78 (I): CA 61.160 61.160 60.325 0.835 RESID 78 (I): CB 41.050 41.050 40.494 0.556 RESID 78 (I): H 9.370 9.370 8.498 0.872 RESID 79 (T): N 122.350 122.350 120.310 2.040 RESID 79 (T): HA 4.280 4.280 3.978 0.302 RESID 79 (T): CA 64.260 64.260 61.152 3.108 RESID 79 (T): CB 69.130 69.130 69.284 -0.155 RESID 79 (T): H 8.550 8.550 8.203 0.347 RESID 80 (L): N 128.900 128.900 130.042 -1.142 RESID 80 (L): HA 4.730 4.730 4.666 0.064 RESID 80 (L): CA 54.060 54.060 54.022 0.038 RESID 80 (L): CB 41.470 41.470 43.349 -1.879 RESID 80 (L): H 8.660 8.660 8.178 0.482 RESID 81 (I): N 121.640 121.640 118.547 3.093 RESID 81 (I): HA 4.870 4.870 4.492 0.378 RESID 81 (I): CA 59.300 59.300 59.875 -0.575 RESID 81 (I): CB 40.510 40.510 41.615 -1.105 RESID 81 (I): H 8.350 8.350 7.855 0.495 RESID 82 (N): N 123.240 123.240 122.026 1.214 RESID 82 (N): HA 4.640 4.640 4.568 0.072 RESID 82 (N): CA 53.450 53.450 54.315 -0.864 RESID 82 (N): CB 38.940 38.940 38.907 0.033 RESID 82 (N): H 8.820 8.820 8.619 0.201 RESID 83 (G): N 112.680 112.680 106.942 5.738 RESID 83 (G): CA 45.420 45.420 45.184 0.236 RESID 83 (G): H 8.630 8.630 8.787 -0.157 RESID 84 (G): N 108.560 108.560 107.610 0.950 RESID 84 (G): CA 45.190 45.190 44.169 1.021 RESID 84 (G): H 8.280 8.280 7.903 0.377 RESID 85 (E): N 120.690 120.690 121.617 -0.927 RESID 85 (E): HA 4.320 4.320 4.223 0.097 RESID 85 (E): CA 56.480 56.480 56.798 -0.318 RESID 85 (E): CB 30.480 30.480 28.918 1.562 RESID 85 (E): H 8.460 8.460 8.642 -0.182 RESID 86 (S): N 116.860 116.860 118.385 -1.525 RESID 86 (S): HA 4.430 4.430 4.515 -0.085 RESID 86 (S): CA 57.920 57.920 58.765 -0.845 RESID 86 (S): CB 63.720 63.720 63.946 -0.226 RESID 86 (S): H 8.350 8.350 8.038 0.312 RESID 87 (A): N 126.890 126.890 124.079 2.811 RESID 87 (A): HA 4.580 4.580 4.249 0.331 RESID 87 (A): CA 50.450 50.450 51.658 -1.208 RESID 87 (A): CB 18.110 18.110 17.768 0.342 RESID 87 (A): H 8.240 8.240 8.302 -0.062 RESID 88 (P): HA 4.470 4.470 4.462 0.008 RESID 88 (P): CA 62.960 62.960 62.387 0.573 RESID 88 (P): CB 31.460 31.460 32.540 -1.080 RESID 89 (T): N 114.280 114.280 115.707 -1.427 RESID 89 (T): HA 4.340 4.340 4.333 0.007 RESID 89 (T): CA 62.320 62.320 63.130 -0.810 RESID 89 (T): CB 69.530 69.530 69.097 0.433 RESID 89 (T): H 8.270 8.270 8.270 -0.000 RESID 90 (T): N 116.290 116.290 118.262 -1.972 RESID 90 (T): HA 4.330 4.330 4.506 -0.176 RESID 90 (T): CA 61.890 61.890 60.909 0.981 RESID 90 (T): CB 69.500 69.500 70.078 -0.578 RESID 90 (T): H 8.090 8.090 8.117 -0.027 RESID 91 (L): N 124.660 124.660 122.825 1.835 RESID 91 (L): HA 4.410 4.410 4.555 -0.145 RESID 91 (L): CA 55.590 55.590 54.620 0.970 RESID 91 (L): CB 41.600 41.600 41.995 -0.395 RESID 91 (L): H 8.290 8.290 8.301 -0.011 RESID 92 (T): N 115.030 115.030 118.703 -3.673 RESID 92 (T): HA 4.300 4.300 4.477 -0.177 RESID 92 (T): CA 61.890 61.890 61.529 0.361 RESID 92 (T): CB 69.500 69.500 70.099 -0.599 RESID 92 (T): H 8.100 8.100 8.353 -0.253 RESID 93 (Q): N 123.200 123.200 123.859 -0.659 RESID 93 (Q): HA 4.350 4.350 4.300 0.050 RESID 93 (Q): CA 55.720 55.720 56.282 -0.562 RESID 93 (Q): CB 29.050 29.050 29.167 -0.117 RESID 93 (Q): H 8.380 8.380 8.570 -0.190 RESID 94 (Q): N 122.720 122.720 121.256 1.464 RESID 94 (Q): HA 4.400 4.400 4.122 0.278 RESID 94 (Q): CA 55.780 55.780 56.203 -0.423 RESID 94 (Q): CB 29.100 29.100 28.398 0.702 RESID 94 (Q): H 8.480 8.480 8.601 -0.121 N HA C CA CB H RESID 5 (E): 0.980 -0.007 ----- -1.220 1.183 -0.140 RESID 6 (V): -1.712 -0.302 ----- -3.588 -2.301 0.055 RESID 9 (L): 1.515 -0.011 ----- 0.661 0.235 -0.229 RESID 11 (D): ----- -0.014 ----- -0.774 -3.788 ----- RESID 12 (L): 1.223 0.380 ----- -0.197 0.332 -0.852 RESID 13 (S): 3.373 -0.438 ----- -0.226 -0.086 0.988 RESID 14 (F): -0.602 0.613 ----- 0.129 -1.569 -0.284 RESID 15 (V): 1.197 0.171 ----- -1.881 1.571 0.603 RESID 16 (D): -3.047 -0.078 ----- -0.709 -1.416 -0.242 RESID 17 (I): -1.037 0.198 ----- 0.401 -0.731 0.164 RESID 18 (T): 0.780 0.356 ----- -0.523 0.173 0.544 RESID 19 (D): -5.853 -0.030 ----- -0.849 0.258 -0.199 RESID 20 (S): -5.321 0.045 ----- 0.062 2.346 0.123 RESID 21 (S): 2.003 -0.060 ----- -0.573 1.051 0.000 RESID 22 (I): -2.479 -0.248 ----- 1.276 0.802 0.301 RESID 23 (G): -0.010 ----- ----- 0.281 ----- -0.108 RESID 24 (L): -2.696 0.537 ----- -1.589 0.104 0.955 RESID 25 (R): -4.234 0.300 ----- -0.787 -0.534 0.590 RESID 26 (W): -1.707 -0.232 ----- 0.659 0.512 0.423 RESID 27 (T): 0.718 0.098 ----- 0.416 -0.472 1.264 RESID 28 (P): ----- -0.058 ----- 0.010 -0.320 ----- RESID 29 (L): 2.656 -0.119 ----- 0.182 0.120 0.210 RESID 30 (N): -3.147 0.346 ----- -2.060 -0.155 -0.477 RESID 31 (S): 2.137 0.070 ----- -1.732 -0.084 -0.196 RESID 32 (S): ----- 0.192 ----- -1.448 0.253 ----- RESID 33 (T): -5.729 0.133 ----- -0.417 0.167 -0.126 RESID 34 (I): -4.736 0.066 ----- 1.869 2.310 -0.701 RESID 35 (I): 4.288 -0.204 ----- 2.253 -2.693 1.140 RESID 36 (G): ----- ----- ----- 0.135 ----- ----- RESID 37 (Y): -2.688 0.211 ----- 2.226 -1.389 -0.171 RESID 38 (R): ----- 0.265 ----- -0.082 -1.541 ----- RESID 39 (I): 4.397 0.518 ----- -0.478 2.193 0.619 RESID 40 (T): -3.621 0.639 ----- -0.763 0.617 0.806 RESID 41 (V): ----- 0.518 ----- 1.407 -1.041 0.352 RESID 42 (V): 1.454 0.313 ----- 0.151 -0.513 -0.063 RESID 43 (A): 3.500 0.654 ----- 1.661 -0.701 1.009 RESID 44 (A): -1.074 -0.131 ----- 0.286 -0.962 0.141 RESID 45 (G): ----- ----- ----- 0.859 ----- 0.828 RESID 46 (E): 0.432 -0.006 ----- 0.378 -2.078 0.878 RESID 47 (G): -2.099 ----- ----- 0.148 ----- -0.250 RESID 48 (I): -0.687 0.246 ----- 0.542 -1.813 -0.137 RESID 49 (P): ----- 0.081 ----- 1.294 -0.236 ----- RESID 50 (I): 2.857 0.161 ----- 2.973 -0.478 0.806 RESID 51 (F): ----- 0.173 ----- -0.123 2.358 ----- RESID 52 (E): ----- 1.073 ----- -1.015 1.177 ----- RESID 53 (D): 3.595 0.243 ----- -0.473 -0.146 1.071 RESID 54 (F): 0.795 0.221 ----- -0.716 1.683 0.246 RESID 55 (V): 0.667 -0.016 ----- -0.422 -1.236 0.242 RESID 56 (D): -0.204 0.090 ----- 0.548 1.104 0.009 RESID 57 (S): 3.973 0.208 ----- -0.256 -0.437 -0.205 RESID 58 (S): 2.022 0.197 ----- -0.692 0.887 0.944 RESID 59 (V): 0.266 0.378 ----- 0.763 0.847 0.303 RESID 60 (G): -2.077 ----- ----- -1.389 ----- -1.460 RESID 61 (Y): -0.685 0.029 ----- 2.050 1.190 -0.779 RESID 62 (Y): 6.388 -0.407 ----- 0.816 0.422 -0.374 RESID 63 (T): 3.673 0.071 ----- 0.873 -0.362 0.251 RESID 64 (V): 3.570 -1.008 ----- 0.904 -0.722 0.646 RESID 65 (T): -0.296 -0.491 ----- -0.147 0.196 -0.901 RESID 66 (G): -2.708 ----- ----- 0.942 ----- 0.171 RESID 67 (L): -1.729 0.227 ----- 0.731 0.714 -0.209 RESID 68 (E): -3.995 0.672 ----- -2.777 2.014 -0.096 RESID 69 (P): ----- 0.075 ----- -0.331 -0.826 ----- RESID 70 (G): -1.701 ----- ----- 0.143 ----- -0.315 RESID 71 (I): -1.741 -0.130 ----- -1.441 0.757 0.073 RESID 72 (D): -2.857 0.309 ----- 0.437 -0.313 -0.374 RESID 73 (Y): -2.589 0.284 ----- -0.276 -0.010 0.835 RESID 74 (D): -3.253 0.313 ----- 0.050 0.751 0.381 RESID 75 (I): 3.997 0.600 ----- 0.132 0.306 0.683 RESID 76 (S): 3.448 0.994 ----- -1.657 0.788 0.089 RESID 77 (V): -0.323 0.539 ----- -0.694 0.452 0.967 RESID 78 (I): -2.041 0.391 ----- 0.835 0.556 0.872 RESID 79 (T): 2.040 0.302 ----- 3.108 -0.155 0.347 RESID 80 (L): -1.142 0.064 ----- 0.038 -1.879 0.482 RESID 81 (I): 3.093 0.378 ----- -0.575 -1.105 0.495 RESID 82 (N): 1.214 0.072 ----- -0.864 0.033 0.201 RESID 83 (G): 5.738 ----- ----- 0.236 ----- -0.157 RESID 84 (G): 0.950 ----- ----- 1.021 ----- 0.377 RESID 85 (E): -0.927 0.097 ----- -0.318 1.562 -0.182 RESID 86 (S): -1.525 -0.085 ----- -0.845 -0.226 0.312 RESID 87 (A): 2.811 0.331 ----- -1.208 0.342 -0.062 RESID 88 (P): ----- 0.008 ----- 0.573 -1.080 ----- RESID 89 (T): -1.427 0.007 ----- -0.810 0.433 -0.000 RESID 90 (T): -1.972 -0.176 ----- 0.981 -0.578 -0.027 RESID 91 (L): 1.835 -0.145 ----- 0.970 -0.395 -0.011 RESID 92 (T): -3.673 -0.177 ----- 0.361 -0.599 -0.253 RESID 93 (Q): -0.659 0.050 ----- -0.562 -0.117 -0.190 RESID 94 (Q): 1.464 0.278 ----- -0.423 0.702 -0.121 DATA CS_STAT_INFO N RMS: 2.779 ppm Count: 75 Average Difference: 0.066 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 94 Average Difference: -0.123 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 88 Average Difference: 0.015 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 79 Average Difference: 0.016 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 77 Average Difference: -0.168 +/- 0.526 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.611 -0.211 RESID 4 (S): CA 58.290 58.290 57.703 0.587 RESID 4 (S): CB 63.790 63.790 65.758 -1.968 RESID 5 (E): N 121.960 121.960 121.002 0.958 RESID 5 (E): HA 4.410 4.410 4.511 -0.101 RESID 5 (E): CA 55.610 55.610 56.449 -0.839 RESID 5 (E): CB 31.950 31.950 30.375 1.575 RESID 5 (E): H 8.450 8.450 8.458 -0.008 RESID 6 (V): N 122.170 122.170 123.727 -1.557 RESID 6 (V): HA 4.070 4.070 4.368 -0.298 RESID 6 (V): CA 56.380 56.380 60.509 -4.129 RESID 6 (V): CB 29.500 29.500 32.906 -3.405 RESID 6 (V): H 8.260 8.260 8.300 -0.040 RESID 9 (L): N 123.830 123.830 119.450 4.380 RESID 9 (L): HA 4.490 4.490 4.731 -0.241 RESID 9 (L): CA 54.820 54.820 54.051 0.769 RESID 9 (L): CB 41.930 41.930 40.735 1.195 RESID 9 (L): H 7.770 7.770 7.755 0.015 RESID 11 (D): HA 4.730 4.730 4.718 0.012 RESID 11 (D): CA 53.060 53.060 53.227 -0.168 RESID 11 (D): CB 38.110 38.110 42.295 -4.185 RESID 12 (L): N 122.730 122.730 123.487 -0.757 RESID 12 (L): HA 4.660 4.660 4.301 0.359 RESID 12 (L): CA 55.130 55.130 56.018 -0.888 RESID 12 (L): CB 43.390 43.390 42.659 0.731 RESID 12 (L): H 7.420 7.420 8.449 -1.029 RESID 13 (S): N 120.760 120.760 120.247 0.513 RESID 13 (S): HA 4.270 4.270 4.680 -0.410 RESID 13 (S): CA 56.880 56.880 57.106 -0.226 RESID 13 (S): CB 65.890 65.890 65.684 0.206 RESID 13 (S): H 9.020 9.020 8.136 0.884 RESID 14 (F): N 119.920 119.920 120.345 -0.425 RESID 14 (F): HA 5.510 5.510 4.884 0.626 RESID 14 (F): CA 56.760 56.760 56.740 0.020 RESID 14 (F): CB 39.930 39.930 41.708 -1.778 RESID 14 (F): H 8.370 8.370 8.666 -0.296 RESID 15 (V): N 117.820 117.820 117.332 0.488 RESID 15 (V): HA 4.680 4.680 4.579 0.101 RESID 15 (V): CA 58.880 58.880 60.354 -1.474 RESID 15 (V): CB 36.900 36.900 35.594 1.306 RESID 15 (V): H 9.100 9.100 8.473 0.627 RESID 16 (D): N 116.850 116.850 118.528 -1.678 RESID 16 (D): HA 4.190 4.190 4.285 -0.095 RESID 16 (D): CA 54.550 54.550 55.612 -1.062 RESID 16 (D): CB 38.920 38.920 39.635 -0.715 RESID 16 (D): H 8.520 8.520 8.827 -0.307 RESID 17 (I): N 118.600 118.600 119.103 -0.503 RESID 17 (I): HA 4.150 4.150 3.920 0.230 RESID 17 (I): CA 63.190 63.190 63.287 -0.097 RESID 17 (I): CB 37.770 37.770 38.473 -0.703 RESID 17 (I): H 8.150 8.150 7.997 0.153 RESID 18 (T): N 122.160 122.160 121.136 1.024 RESID 18 (T): HA 4.910 4.910 4.586 0.324 RESID 18 (T): CA 60.570 60.570 60.931 -0.361 RESID 18 (T): CB 70.600 70.600 70.439 0.161 RESID 18 (T): H 8.740 8.740 8.120 0.620 RESID 19 (D): N 115.600 115.600 121.310 -5.710 RESID 19 (D): HA 4.480 4.480 4.611 -0.131 RESID 19 (D): CA 54.880 54.880 55.733 -0.854 RESID 19 (D): CB 40.430 40.430 40.731 -0.301 RESID 19 (D): H 8.450 8.450 8.622 -0.172 RESID 20 (S): N 108.500 108.500 113.946 -5.446 RESID 20 (S): HA 4.620 4.620 4.886 -0.266 RESID 20 (S): CA 57.660 57.660 58.063 -0.403 RESID 20 (S): CB 66.090 66.090 64.209 1.881 RESID 20 (S): H 8.120 8.120 8.129 -0.009 RESID 21 (S): N 116.590 116.590 113.616 2.974 RESID 21 (S): HA 5.230 5.230 5.379 -0.149 RESID 21 (S): CA 56.730 56.730 57.130 -0.400 RESID 21 (S): CB 66.730 66.730 66.761 -0.031 RESID 21 (S): H 7.530 7.530 7.496 0.034 RESID 22 (I): N 113.850 113.850 114.057 -0.207 RESID 22 (I): HA 4.490 4.490 4.915 -0.425 RESID 22 (I): CA 60.320 60.320 59.492 0.828 RESID 22 (I): CB 42.650 42.650 42.250 0.400 RESID 22 (I): H 8.210 8.210 7.958 0.252 RESID 23 (G): N 112.950 112.950 111.731 1.219 RESID 23 (G): CA 44.110 44.110 44.117 -0.007 RESID 23 (G): H 8.300 8.300 8.457 -0.157 RESID 24 (L): N 123.740 123.740 126.005 -2.265 RESID 24 (L): HA 4.820 4.820 4.279 0.541 RESID 24 (L): CA 53.930 53.930 55.361 -1.431 RESID 24 (L): CB 42.470 42.470 42.036 0.434 RESID 24 (L): H 8.820 8.820 7.749 1.071 RESID 25 (R): N 119.980 119.980 124.489 -4.509 RESID 25 (R): HA 4.890 4.890 4.815 0.075 RESID 25 (R): CA 54.040 54.040 54.913 -0.873 RESID 25 (R): CB 33.850 33.850 34.600 -0.750 RESID 25 (R): H 8.570 8.570 7.921 0.649 RESID 26 (W): N 122.480 122.480 124.175 -1.695 RESID 26 (W): HA 4.840 4.840 5.036 -0.196 RESID 26 (W): CA 56.790 56.790 56.457 0.333 RESID 26 (W): CB 31.460 31.460 31.020 0.440 RESID 26 (W): H 7.960 7.960 7.623 0.337 RESID 27 (T): N 119.820 119.820 117.379 2.441 RESID 27 (T): HA 4.750 4.750 4.639 0.111 RESID 27 (T): CA 60.690 60.690 59.745 0.945 RESID 27 (T): CB 68.460 68.460 68.924 -0.464 RESID 27 (T): H 9.780 9.780 8.285 1.495 RESID 28 (P): HA 4.470 4.470 4.498 -0.028 RESID 28 (P): CA 63.260 63.260 63.306 -0.046 RESID 28 (P): CB 31.980 31.980 32.275 -0.295 RESID 29 (L): N 124.220 124.220 122.604 1.616 RESID 29 (L): HA 4.490 4.490 4.409 0.081 RESID 29 (L): CA 54.150 54.150 54.892 -0.742 RESID 29 (L): CB 43.040 43.040 42.154 0.886 RESID 29 (L): H 8.570 8.570 8.338 0.232 RESID 30 (N): N 119.950 119.950 120.588 -0.638 RESID 30 (N): HA 4.700 4.700 4.461 0.239 RESID 30 (N): CA 53.570 53.570 55.387 -1.817 RESID 30 (N): CB 38.340 38.340 38.268 0.072 RESID 30 (N): H 8.630 8.630 8.884 -0.254 RESID 31 (S): N 114.290 114.290 114.301 -0.011 RESID 31 (S): HA 4.560 4.560 4.463 0.097 RESID 31 (S): CA 57.500 57.500 59.818 -2.317 RESID 31 (S): CB 63.480 63.480 63.596 -0.116 RESID 31 (S): H 8.090 8.090 8.425 -0.335 RESID 32 (S): HA 4.560 4.560 4.471 0.089 RESID 32 (S): CA 58.140 58.140 58.831 -0.691 RESID 32 (S): CB 63.730 63.730 64.163 -0.433 RESID 33 (T): N 114.160 114.160 118.315 -4.155 RESID 33 (T): HA 4.300 4.300 4.228 0.072 RESID 33 (T): CA 63.620 63.620 63.108 0.512 RESID 33 (T): CB 69.530 69.530 69.487 0.043 RESID 33 (T): H 8.000 8.000 8.179 -0.179 RESID 34 (I): N 121.090 121.090 124.396 -3.306 RESID 34 (I): HA 4.300 4.300 4.280 0.020 RESID 34 (I): CA 61.920 61.920 59.459 2.461 RESID 34 (I): CB 38.080 38.080 35.745 2.335 RESID 34 (I): H 7.980 7.980 8.270 -0.290 RESID 35 (I): N 126.230 126.230 121.633 4.597 RESID 35 (I): HA 4.220 4.220 4.356 -0.136 RESID 35 (I): CA 61.720 61.720 59.391 2.329 RESID 35 (I): CB 38.790 38.790 41.469 -2.679 RESID 35 (I): H 8.810 8.810 7.349 1.461 RESID 36 (G): CA 45.520 45.520 45.933 -0.413 RESID 37 (Y): N 120.400 120.400 125.275 -4.875 RESID 37 (Y): HA 5.070 5.070 4.497 0.573 RESID 37 (Y): CA 57.930 57.930 58.083 -0.153 RESID 37 (Y): CB 38.950 38.950 40.643 -1.693 RESID 37 (Y): H 7.340 7.340 7.876 -0.536 RESID 38 (R): HA 5.150 5.150 4.742 0.408 RESID 38 (R): CA 54.450 54.450 54.536 -0.086 RESID 38 (R): CB 31.530 31.530 33.217 -1.687 RESID 39 (I): N 129.570 129.570 124.024 5.546 RESID 39 (I): HA 5.060 5.060 4.544 0.516 RESID 39 (I): CA 60.030 60.030 59.743 0.287 RESID 39 (I): CB 40.780 40.780 38.702 2.078 RESID 39 (I): H 9.040 9.040 8.112 0.928 RESID 40 (T): N 120.430 120.430 122.666 -2.236 RESID 40 (T): HA 5.210 5.210 4.576 0.634 RESID 40 (T): CA 61.130 61.130 62.143 -1.013 RESID 40 (T): CB 71.090 71.090 70.404 0.686 RESID 40 (T): H 8.880 8.880 7.984 0.896 RESID 41 (V): HA 5.030 5.030 4.566 0.465 RESID 41 (V): CA 61.280 61.280 60.062 1.218 RESID 41 (V): CB 33.800 33.800 34.304 -0.504 RESID 41 (V): H 8.820 8.820 8.455 0.365 RESID 42 (V): N 127.670 127.670 127.780 -0.110 RESID 42 (V): HA 4.650 4.650 4.253 0.397 RESID 42 (V): CA 60.320 60.320 60.544 -0.224 RESID 42 (V): CB 35.800 35.800 36.120 -0.320 RESID 42 (V): H 9.100 9.100 9.231 -0.131 RESID 43 (A): N 131.340 131.340 127.900 3.440 RESID 43 (A): HA 4.410 4.410 3.473 0.937 RESID 43 (A): CA 52.420 52.420 50.657 1.763 RESID 43 (A): CB 18.750 18.750 19.452 -0.702 RESID 43 (A): H 9.420 9.420 8.268 1.152 RESID 44 (A): N 126.040 126.040 126.090 -0.050 RESID 44 (A): HA 4.120 4.120 4.263 -0.143 RESID 44 (A): CA 53.790 53.790 53.850 -0.060 RESID 44 (A): CB 18.680 18.680 19.837 -1.157 RESID 44 (A): H 8.260 8.260 8.103 0.157 RESID 45 (G): CA 45.620 45.620 45.627 -0.007 RESID 45 (G): H 8.700 8.700 8.086 0.614 RESID 46 (E): N 119.650 119.650 119.667 -0.017 RESID 46 (E): HA 4.470 4.470 4.470 0.000 RESID 46 (E): CA 55.870 55.870 55.704 0.166 RESID 46 (E): CB 30.520 30.520 29.937 0.583 RESID 46 (E): H 8.110 8.110 7.656 0.454 RESID 47 (G): N 107.160 107.160 110.758 -3.598 RESID 47 (G): CA 45.910 45.910 45.933 -0.023 RESID 47 (G): H 8.400 8.400 8.705 -0.305 RESID 48 (I): N 120.010 120.010 122.201 -2.191 RESID 48 (I): HA 4.620 4.620 4.393 0.227 RESID 48 (I): CA 58.500 58.500 57.608 0.892 RESID 48 (I): CB 39.400 39.400 40.722 -1.322 RESID 48 (I): H 7.440 7.440 7.456 -0.016 RESID 49 (P): HA 4.530 4.530 4.470 0.060 RESID 49 (P): CA 63.590 63.590 61.822 1.768 RESID 49 (P): CB 31.880 31.880 32.308 -0.428 RESID 50 (I): N 122.120 122.120 120.041 2.079 RESID 50 (I): HA 4.150 4.150 4.136 0.014 RESID 50 (I): CA 63.310 63.310 60.293 3.017 RESID 50 (I): CB 38.020 38.020 38.969 -0.950 RESID 50 (I): H 8.720 8.720 7.705 1.015 RESID 51 (F): HA 4.770 4.770 4.310 0.460 RESID 51 (F): CA 57.900 57.900 59.147 -1.247 RESID 51 (F): CB 41.870 41.870 39.508 2.362 RESID 52 (E): HA 5.350 5.350 4.286 1.064 RESID 52 (E): CA 55.140 55.140 56.087 -0.947 RESID 52 (E): CB 32.030 32.030 31.063 0.967 RESID 53 (D): N 122.750 122.750 119.307 3.443 RESID 53 (D): HA 5.000 5.000 4.879 0.121 RESID 53 (D): CA 52.950 52.950 53.485 -0.535 RESID 53 (D): CB 44.770 44.770 44.561 0.209 RESID 53 (D): H 8.850 8.850 7.839 1.011 RESID 54 (F): N 121.100 121.100 121.573 -0.473 RESID 54 (F): HA 5.380 5.380 5.122 0.258 RESID 54 (F): CA 56.180 56.180 57.198 -1.018 RESID 54 (F): CB 42.110 42.110 40.260 1.850 RESID 54 (F): H 8.770 8.770 8.640 0.130 RESID 55 (V): N 125.760 125.760 126.136 -0.376 RESID 55 (V): HA 4.320 4.320 4.436 -0.116 RESID 55 (V): CA 59.140 59.140 59.431 -0.291 RESID 55 (V): CB 34.940 34.940 35.739 -0.799 RESID 55 (V): H 8.290 8.290 8.147 0.143 RESID 56 (D): N 127.100 127.100 128.974 -1.874 RESID 56 (D): HA 4.560 4.560 4.603 -0.043 RESID 56 (D): CA 54.980 54.980 54.954 0.026 RESID 56 (D): CB 42.730 42.730 41.536 1.194 RESID 56 (D): H 8.460 8.460 8.721 -0.261 RESID 57 (S): N 119.630 119.630 119.268 0.362 RESID 57 (S): HA 4.330 4.330 4.622 -0.292 RESID 57 (S): CA 60.630 60.630 61.801 -1.171 RESID 57 (S): CB 62.680 62.680 63.371 -0.691 RESID 57 (S): H 8.260 8.260 8.855 -0.595 RESID 58 (S): N 117.030 117.030 115.462 1.568 RESID 58 (S): HA 4.400 4.400 4.318 0.082 RESID 58 (S): CA 60.430 60.430 60.844 -0.414 RESID 58 (S): CB 63.700 63.700 62.970 0.730 RESID 58 (S): H 9.080 9.080 8.345 0.735 RESID 59 (V): N 119.350 119.350 119.354 -0.004 RESID 59 (V): HA 3.790 3.790 3.924 -0.134 RESID 59 (V): CA 65.670 65.670 64.172 1.498 RESID 59 (V): CB 32.400 32.400 31.768 0.632 RESID 59 (V): H 7.570 7.570 7.634 -0.064 RESID 60 (G): N 104.070 104.070 105.116 -1.046 RESID 60 (G): CA 44.430 44.430 45.318 -0.888 RESID 60 (G): H 6.120 6.120 7.600 -1.480 RESID 61 (Y): N 117.690 117.690 117.352 0.338 RESID 61 (Y): HA 5.030 5.030 5.108 -0.078 RESID 61 (Y): CA 56.320 56.320 56.627 -0.307 RESID 61 (Y): CB 41.700 41.700 41.215 0.485 RESID 61 (Y): H 6.080 6.080 7.269 -1.189 RESID 62 (Y): N 126.650 126.650 124.339 2.311 RESID 62 (Y): HA 4.440 4.440 4.417 0.023 RESID 62 (Y): CA 58.560 58.560 57.327 1.233 RESID 62 (Y): CB 43.550 43.550 42.669 0.881 RESID 62 (Y): H 8.440 8.440 7.754 0.686 RESID 63 (T): N 122.160 122.160 117.719 4.441 RESID 63 (T): HA 4.780 4.780 4.808 -0.028 RESID 63 (T): CA 61.610 61.610 60.805 0.805 RESID 63 (T): CB 69.810 69.810 71.043 -1.233 RESID 63 (T): H 7.380 7.380 6.929 0.451 RESID 64 (V): N 127.940 127.940 123.268 4.672 RESID 64 (V): HA 3.660 3.660 4.590 -0.930 RESID 64 (V): CA 61.840 61.840 60.555 1.285 RESID 64 (V): CB 31.840 31.840 32.493 -0.653 RESID 64 (V): H 8.860 8.860 8.167 0.693 RESID 65 (T): N 116.150 116.150 117.041 -0.891 RESID 65 (T): HA 4.640 4.640 5.244 -0.604 RESID 65 (T): CA 59.470 59.470 59.623 -0.153 RESID 65 (T): CB 71.160 71.160 71.248 -0.087 RESID 65 (T): H 7.290 7.290 8.200 -0.910 RESID 66 (G): N 105.560 105.560 109.420 -3.860 RESID 66 (G): CA 45.860 45.860 44.916 0.944 RESID 66 (G): H 8.450 8.450 8.506 -0.056 RESID 67 (L): N 119.080 119.080 122.949 -3.869 RESID 67 (L): HA 4.180 4.180 4.153 0.027 RESID 67 (L): CA 53.380 53.380 54.023 -0.643 RESID 67 (L): CB 41.630 41.630 41.092 0.538 RESID 67 (L): H 7.850 7.850 7.400 0.450 RESID 68 (E): N 120.030 120.030 123.573 -3.543 RESID 68 (E): HA 4.920 4.920 4.111 0.809 RESID 68 (E): CA 52.510 52.510 55.665 -3.155 RESID 68 (E): CB 31.040 31.040 28.972 2.068 RESID 68 (E): H 8.500 8.500 8.196 0.304 RESID 69 (P): HA 4.470 4.470 4.357 0.113 RESID 69 (P): CA 62.740 62.740 62.806 -0.066 RESID 69 (P): CB 31.410 31.410 32.284 -0.874 RESID 70 (G): N 106.940 106.940 109.306 -2.366 RESID 70 (G): CA 45.830 45.830 46.025 -0.195 RESID 70 (G): H 8.500 8.500 8.629 -0.129 RESID 71 (I): N 120.080 120.080 118.821 1.259 RESID 71 (I): HA 4.080 4.080 4.246 -0.166 RESID 71 (I): CA 58.710 58.710 59.792 -1.082 RESID 71 (I): CB 40.410 40.410 40.990 -0.581 RESID 71 (I): H 7.510 7.510 7.115 0.395 RESID 72 (D): N 124.920 124.920 126.121 -1.201 RESID 72 (D): HA 4.930 4.930 4.745 0.185 RESID 72 (D): CA 54.260 54.260 53.183 1.077 RESID 72 (D): CB 41.120 41.120 40.814 0.306 RESID 72 (D): H 8.190 8.190 8.518 -0.328 RESID 73 (Y): N 122.440 122.440 124.830 -2.390 RESID 73 (Y): HA 5.070 5.070 4.857 0.213 RESID 73 (Y): CA 57.390 57.390 55.964 1.426 RESID 73 (Y): CB 40.550 40.550 40.492 0.058 RESID 73 (Y): H 9.310 9.310 8.272 1.038 RESID 74 (D): N 122.980 122.980 125.999 -3.019 RESID 74 (D): HA 5.220 5.220 4.927 0.293 RESID 74 (D): CA 53.900 53.900 53.800 0.101 RESID 74 (D): CB 42.120 42.120 41.455 0.665 RESID 74 (D): H 9.290 9.290 8.912 0.378 RESID 75 (I): N 124.270 124.270 120.017 4.253 RESID 75 (I): HA 5.470 5.470 4.971 0.499 RESID 75 (I): CA 58.400 58.400 58.208 0.192 RESID 75 (I): CB 40.900 40.900 40.804 0.096 RESID 75 (I): H 8.810 8.810 8.296 0.514 RESID 76 (S): N 121.300 121.300 115.829 5.471 RESID 76 (S): HA 5.800 5.800 4.696 1.104 RESID 76 (S): CA 56.340 56.340 58.380 -2.040 RESID 76 (S): CB 66.180 66.180 64.773 1.407 RESID 76 (S): H 8.760 8.760 8.368 0.392 RESID 77 (V): N 124.740 124.740 124.658 0.082 RESID 77 (V): HA 4.760 4.760 4.200 0.560 RESID 77 (V): CA 61.190 61.190 61.931 -0.741 RESID 77 (V): CB 33.270 33.270 32.330 0.940 RESID 77 (V): H 9.420 9.420 8.346 1.074 RESID 78 (I): N 126.300 126.300 129.028 -2.728 RESID 78 (I): HA 4.710 4.710 4.249 0.461 RESID 78 (I): CA 61.160 61.160 61.076 0.084 RESID 78 (I): CB 41.050 41.050 38.811 2.239 RESID 78 (I): H 9.370 9.370 8.438 0.932 RESID 79 (T): N 122.350 122.350 122.781 -0.431 RESID 79 (T): HA 4.280 4.280 4.475 -0.195 RESID 79 (T): CA 64.260 64.260 61.763 2.497 RESID 79 (T): CB 69.130 69.130 69.269 -0.139 RESID 79 (T): H 8.550 8.550 8.399 0.151 RESID 80 (L): N 128.900 128.900 129.892 -0.992 RESID 80 (L): HA 4.730 4.730 4.801 -0.071 RESID 80 (L): CA 54.060 54.060 54.419 -0.359 RESID 80 (L): CB 41.470 41.470 44.066 -2.596 RESID 80 (L): H 8.660 8.660 8.742 -0.082 RESID 81 (I): N 121.640 121.640 121.131 0.509 RESID 81 (I): HA 4.870 4.870 4.485 0.385 RESID 81 (I): CA 59.300 59.300 59.787 -0.487 RESID 81 (I): CB 40.510 40.510 40.815 -0.305 RESID 81 (I): H 8.350 8.350 8.083 0.267 RESID 82 (N): N 123.240 123.240 121.338 1.902 RESID 82 (N): HA 4.640 4.640 4.590 0.050 RESID 82 (N): CA 53.450 53.450 54.824 -1.374 RESID 82 (N): CB 38.940 38.940 39.001 -0.061 RESID 82 (N): H 8.820 8.820 8.636 0.184 RESID 83 (G): N 112.680 112.680 109.645 3.035 RESID 83 (G): CA 45.420 45.420 46.216 -0.796 RESID 83 (G): H 8.630 8.630 8.659 -0.029 RESID 84 (G): N 108.560 108.560 109.452 -0.892 RESID 84 (G): CA 45.190 45.190 44.288 0.902 RESID 84 (G): H 8.280 8.280 8.302 -0.022 RESID 85 (E): N 120.690 120.690 119.287 1.403 RESID 85 (E): HA 4.320 4.320 4.186 0.134 RESID 85 (E): CA 56.480 56.480 57.397 -0.917 RESID 85 (E): CB 30.480 30.480 29.929 0.551 RESID 85 (E): H 8.460 8.460 8.390 0.070 RESID 86 (S): N 116.860 116.860 120.347 -3.487 RESID 86 (S): HA 4.430 4.430 4.404 0.026 RESID 86 (S): CA 57.920 57.920 57.878 0.042 RESID 86 (S): CB 63.720 63.720 63.864 -0.144 RESID 86 (S): H 8.350 8.350 8.346 0.004 RESID 87 (A): N 126.890 126.890 124.970 1.920 RESID 87 (A): HA 4.580 4.580 4.202 0.378 RESID 87 (A): CA 50.450 50.450 51.798 -1.348 RESID 87 (A): CB 18.110 18.110 17.710 0.400 RESID 87 (A): H 8.240 8.240 8.327 -0.087 RESID 88 (P): HA 4.470 4.470 4.374 0.096 RESID 88 (P): CA 62.960 62.960 63.163 -0.202 RESID 88 (P): CB 31.460 31.460 31.948 -0.488 RESID 89 (T): N 114.280 114.280 117.028 -2.748 RESID 89 (T): HA 4.340 4.340 4.217 0.123 RESID 89 (T): CA 62.320 62.320 63.810 -1.490 RESID 89 (T): CB 69.530 69.530 69.209 0.321 RESID 89 (T): H 8.270 8.270 7.739 0.531 RESID 90 (T): N 116.290 116.290 120.551 -4.261 RESID 90 (T): HA 4.330 4.330 4.495 -0.165 RESID 90 (T): CA 61.890 61.890 61.440 0.450 RESID 90 (T): CB 69.500 69.500 70.553 -1.054 RESID 90 (T): H 8.090 8.090 8.068 0.022 RESID 91 (L): N 124.660 124.660 127.103 -2.443 RESID 91 (L): HA 4.410 4.410 4.445 -0.035 RESID 91 (L): CA 55.590 55.590 54.761 0.829 RESID 91 (L): CB 41.600 41.600 42.603 -1.003 RESID 91 (L): H 8.290 8.290 8.384 -0.094 RESID 92 (T): N 115.030 115.030 114.198 0.832 RESID 92 (T): HA 4.300 4.300 4.254 0.046 RESID 92 (T): CA 61.890 61.890 61.928 -0.038 RESID 92 (T): CB 69.500 69.500 69.343 0.157 RESID 92 (T): H 8.100 8.100 8.229 -0.129 RESID 93 (Q): N 123.200 123.200 124.769 -1.569 RESID 93 (Q): HA 4.350 4.350 4.181 0.169 RESID 93 (Q): CA 55.720 55.720 56.544 -0.824 RESID 93 (Q): CB 29.050 29.050 28.290 0.760 RESID 93 (Q): H 8.380 8.380 8.627 -0.247 RESID 94 (Q): N 122.720 122.720 125.164 -2.444 RESID 94 (Q): HA 4.400 4.400 4.114 0.286 RESID 94 (Q): CA 55.780 55.780 57.656 -1.876 RESID 94 (Q): CB 29.100 29.100 29.281 -0.181 RESID 94 (Q): H 8.480 8.480 8.832 -0.352 N HA C CA CB H RESID 5 (E): 0.958 -0.101 ----- -0.839 1.575 -0.008 RESID 6 (V): -1.557 -0.298 ----- -4.129 -3.405 -0.040 RESID 9 (L): 4.380 -0.241 ----- 0.769 1.195 0.015 RESID 11 (D): ----- 0.012 ----- -0.168 -4.185 ----- RESID 12 (L): -0.757 0.359 ----- -0.888 0.731 -1.029 RESID 13 (S): 0.513 -0.410 ----- -0.226 0.206 0.884 RESID 14 (F): -0.425 0.626 ----- 0.020 -1.778 -0.296 RESID 15 (V): 0.488 0.101 ----- -1.474 1.306 0.627 RESID 16 (D): -1.678 -0.095 ----- -1.062 -0.715 -0.307 RESID 17 (I): -0.503 0.230 ----- -0.097 -0.703 0.153 RESID 18 (T): 1.024 0.324 ----- -0.361 0.161 0.620 RESID 19 (D): -5.710 -0.131 ----- -0.854 -0.301 -0.172 RESID 20 (S): -5.446 -0.266 ----- -0.403 1.881 -0.009 RESID 21 (S): 2.974 -0.149 ----- -0.400 -0.031 0.034 RESID 22 (I): -0.207 -0.425 ----- 0.828 0.400 0.252 RESID 23 (G): 1.219 ----- ----- -0.007 ----- -0.157 RESID 24 (L): -2.265 0.541 ----- -1.431 0.434 1.071 RESID 25 (R): -4.509 0.075 ----- -0.873 -0.750 0.649 RESID 26 (W): -1.695 -0.196 ----- 0.333 0.440 0.337 RESID 27 (T): 2.441 0.111 ----- 0.945 -0.464 1.495 RESID 28 (P): ----- -0.028 ----- -0.046 -0.295 ----- RESID 29 (L): 1.616 0.081 ----- -0.742 0.886 0.232 RESID 30 (N): -0.638 0.239 ----- -1.817 0.072 -0.254 RESID 31 (S): -0.011 0.097 ----- -2.317 -0.116 -0.335 RESID 32 (S): ----- 0.089 ----- -0.691 -0.433 ----- RESID 33 (T): -4.155 0.072 ----- 0.512 0.043 -0.179 RESID 34 (I): -3.306 0.020 ----- 2.461 2.335 -0.290 RESID 35 (I): 4.597 -0.136 ----- 2.329 -2.679 1.461 RESID 36 (G): ----- ----- ----- -0.413 ----- ----- RESID 37 (Y): -4.875 0.573 ----- -0.153 -1.693 -0.536 RESID 38 (R): ----- 0.408 ----- -0.086 -1.687 ----- RESID 39 (I): 5.546 0.516 ----- 0.287 2.078 0.928 RESID 40 (T): -2.236 0.634 ----- -1.013 0.686 0.896 RESID 41 (V): ----- 0.465 ----- 1.218 -0.504 0.365 RESID 42 (V): -0.110 0.397 ----- -0.224 -0.320 -0.131 RESID 43 (A): 3.440 0.937 ----- 1.763 -0.702 1.152 RESID 44 (A): -0.050 -0.143 ----- -0.060 -1.157 0.157 RESID 45 (G): ----- ----- ----- -0.007 ----- 0.614 RESID 46 (E): -0.017 0.000 ----- 0.166 0.583 0.454 RESID 47 (G): -3.598 ----- ----- -0.023 ----- -0.305 RESID 48 (I): -2.191 0.227 ----- 0.892 -1.322 -0.016 RESID 49 (P): ----- 0.060 ----- 1.768 -0.428 ----- RESID 50 (I): 2.079 0.014 ----- 3.017 -0.950 1.015 RESID 51 (F): ----- 0.460 ----- -1.247 2.362 ----- RESID 52 (E): ----- 1.064 ----- -0.947 0.967 ----- RESID 53 (D): 3.443 0.121 ----- -0.535 0.209 1.011 RESID 54 (F): -0.473 0.258 ----- -1.018 1.850 0.130 RESID 55 (V): -0.376 -0.116 ----- -0.291 -0.799 0.143 RESID 56 (D): -1.874 -0.043 ----- 0.026 1.194 -0.261 RESID 57 (S): 0.362 -0.292 ----- -1.171 -0.691 -0.595 RESID 58 (S): 1.568 0.082 ----- -0.414 0.730 0.735 RESID 59 (V): -0.004 -0.134 ----- 1.498 0.632 -0.064 RESID 60 (G): -1.046 ----- ----- -0.888 ----- -1.480 RESID 61 (Y): 0.338 -0.078 ----- -0.307 0.485 -1.189 RESID 62 (Y): 2.311 0.023 ----- 1.233 0.881 0.686 RESID 63 (T): 4.441 -0.028 ----- 0.805 -1.233 0.451 RESID 64 (V): 4.672 -0.930 ----- 1.285 -0.653 0.693 RESID 65 (T): -0.891 -0.604 ----- -0.153 -0.087 -0.910 RESID 66 (G): -3.860 ----- ----- 0.944 ----- -0.056 RESID 67 (L): -3.869 0.027 ----- -0.643 0.538 0.450 RESID 68 (E): -3.543 0.809 ----- -3.155 2.068 0.304 RESID 69 (P): ----- 0.113 ----- -0.066 -0.874 ----- RESID 70 (G): -2.366 ----- ----- -0.195 ----- -0.129 RESID 71 (I): 1.259 -0.166 ----- -1.082 -0.581 0.395 RESID 72 (D): -1.201 0.185 ----- 1.077 0.306 -0.328 RESID 73 (Y): -2.390 0.213 ----- 1.426 0.058 1.038 RESID 74 (D): -3.019 0.293 ----- 0.101 0.665 0.378 RESID 75 (I): 4.253 0.499 ----- 0.192 0.096 0.514 RESID 76 (S): 5.471 1.104 ----- -2.040 1.407 0.392 RESID 77 (V): 0.082 0.560 ----- -0.741 0.940 1.074 RESID 78 (I): -2.728 0.461 ----- 0.084 2.239 0.932 RESID 79 (T): -0.431 -0.195 ----- 2.497 -0.139 0.151 RESID 80 (L): -0.992 -0.071 ----- -0.359 -2.596 -0.082 RESID 81 (I): 0.509 0.385 ----- -0.487 -0.305 0.267 RESID 82 (N): 1.902 0.050 ----- -1.374 -0.061 0.184 RESID 83 (G): 3.035 ----- ----- -0.796 ----- -0.029 RESID 84 (G): -0.892 ----- ----- 0.902 ----- -0.022 RESID 85 (E): 1.403 0.134 ----- -0.917 0.551 0.070 RESID 86 (S): -3.487 0.026 ----- 0.042 -0.144 0.004 RESID 87 (A): 1.920 0.378 ----- -1.348 0.400 -0.087 RESID 88 (P): ----- 0.096 ----- -0.202 -0.488 ----- RESID 89 (T): -2.748 0.123 ----- -1.490 0.321 0.531 RESID 90 (T): -4.261 -0.165 ----- 0.450 -1.054 0.022 RESID 91 (L): -2.443 -0.035 ----- 0.829 -1.003 -0.094 RESID 92 (T): 0.832 0.046 ----- -0.038 0.157 -0.129 RESID 93 (Q): -1.569 0.169 ----- -0.824 0.760 -0.247 RESID 94 (Q): -2.444 0.286 ----- -1.876 -0.181 -0.352 DATA CS_STAT_INFO N RMS: 2.690 ppm Count: 75 Average Difference: 0.317 +/- 2.690 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 94 Average Difference: -0.107 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 88 Average Difference: 0.161 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 79 Average Difference: 0.033 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 77 Average Difference: -0.180 +/- 0.568 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.574 -0.174 RESID 4 (S): CA 58.290 58.290 57.835 0.455 RESID 4 (S): CB 63.790 63.790 64.502 -0.712 RESID 5 (E): N 121.960 121.960 121.780 0.180 RESID 5 (E): HA 4.410 4.410 4.346 0.064 RESID 5 (E): CA 55.610 55.610 56.510 -0.900 RESID 5 (E): CB 31.950 31.950 30.260 1.690 RESID 5 (E): H 8.450 8.450 8.456 -0.006 RESID 6 (V): N 122.170 122.170 124.574 -2.404 RESID 6 (V): HA 4.070 4.070 4.376 -0.306 RESID 6 (V): CA 56.380 56.380 59.809 -3.429 RESID 6 (V): CB 29.500 29.500 31.609 -2.109 RESID 6 (V): H 8.260 8.260 8.205 0.055 RESID 9 (L): N 123.830 123.830 124.337 -0.507 RESID 9 (L): HA 4.490 4.490 4.572 -0.082 RESID 9 (L): CA 54.820 54.820 55.133 -0.313 RESID 9 (L): CB 41.930 41.930 41.680 0.250 RESID 9 (L): H 7.770 7.770 7.763 0.007 RESID 11 (D): HA 4.730 4.730 4.896 -0.166 RESID 11 (D): CA 53.060 53.060 53.334 -0.274 RESID 11 (D): CB 38.110 38.110 42.822 -4.712 RESID 12 (L): N 122.730 122.730 122.395 0.335 RESID 12 (L): HA 4.660 4.660 4.333 0.327 RESID 12 (L): CA 55.130 55.130 55.915 -0.785 RESID 12 (L): CB 43.390 43.390 42.867 0.523 RESID 12 (L): H 7.420 7.420 8.444 -1.024 RESID 13 (S): N 120.760 120.760 119.945 0.815 RESID 13 (S): HA 4.270 4.270 4.876 -0.606 RESID 13 (S): CA 56.880 56.880 57.183 -0.303 RESID 13 (S): CB 65.890 65.890 66.175 -0.285 RESID 13 (S): H 9.020 9.020 8.205 0.815 RESID 14 (F): N 119.920 119.920 119.025 0.895 RESID 14 (F): HA 5.510 5.510 4.872 0.638 RESID 14 (F): CA 56.760 56.760 57.055 -0.295 RESID 14 (F): CB 39.930 39.930 41.591 -1.661 RESID 14 (F): H 8.370 8.370 8.602 -0.232 RESID 15 (V): N 117.820 117.820 116.064 1.756 RESID 15 (V): HA 4.680 4.680 4.559 0.120 RESID 15 (V): CA 58.880 58.880 60.479 -1.599 RESID 15 (V): CB 36.900 36.900 35.608 1.292 RESID 15 (V): H 9.100 9.100 8.510 0.590 RESID 16 (D): N 116.850 116.850 119.349 -2.499 RESID 16 (D): HA 4.190 4.190 4.302 -0.112 RESID 16 (D): CA 54.550 54.550 55.390 -0.840 RESID 16 (D): CB 38.920 38.920 39.303 -0.383 RESID 16 (D): H 8.520 8.520 8.667 -0.147 RESID 17 (I): N 118.600 118.600 119.743 -1.143 RESID 17 (I): HA 4.150 4.150 4.103 0.047 RESID 17 (I): CA 63.190 63.190 62.001 1.189 RESID 17 (I): CB 37.770 37.770 39.316 -1.546 RESID 17 (I): H 8.150 8.150 7.943 0.207 RESID 18 (T): N 122.160 122.160 121.110 1.050 RESID 18 (T): HA 4.910 4.910 4.626 0.284 RESID 18 (T): CA 60.570 60.570 61.430 -0.860 RESID 18 (T): CB 70.600 70.600 70.178 0.422 RESID 18 (T): H 8.740 8.740 7.939 0.801 RESID 19 (D): N 115.600 115.600 120.487 -4.887 RESID 19 (D): HA 4.480 4.480 4.693 -0.213 RESID 19 (D): CA 54.880 54.880 55.765 -0.885 RESID 19 (D): CB 40.430 40.430 40.681 -0.251 RESID 19 (D): H 8.450 8.450 8.370 0.080 RESID 20 (S): N 108.500 108.500 114.321 -5.821 RESID 20 (S): HA 4.620 4.620 4.754 -0.134 RESID 20 (S): CA 57.660 57.660 58.341 -0.681 RESID 20 (S): CB 66.090 66.090 64.578 1.512 RESID 20 (S): H 8.120 8.120 8.009 0.111 RESID 21 (S): N 116.590 116.590 114.726 1.864 RESID 21 (S): HA 5.230 5.230 5.187 0.043 RESID 21 (S): CA 56.730 56.730 57.560 -0.830 RESID 21 (S): CB 66.730 66.730 66.717 0.013 RESID 21 (S): H 7.530 7.530 7.700 -0.170 RESID 22 (I): N 113.850 113.850 117.377 -3.527 RESID 22 (I): HA 4.490 4.490 4.979 -0.489 RESID 22 (I): CA 60.320 60.320 58.932 1.388 RESID 22 (I): CB 42.650 42.650 42.344 0.306 RESID 22 (I): H 8.210 8.210 7.912 0.298 RESID 23 (G): N 112.950 112.950 111.842 1.108 RESID 23 (G): CA 44.110 44.110 43.949 0.161 RESID 23 (G): H 8.300 8.300 8.340 -0.040 RESID 24 (L): N 123.740 123.740 125.820 -2.080 RESID 24 (L): HA 4.820 4.820 4.104 0.716 RESID 24 (L): CA 53.930 53.930 55.630 -1.700 RESID 24 (L): CB 42.470 42.470 42.322 0.148 RESID 24 (L): H 8.820 8.820 7.826 0.994 RESID 25 (R): N 119.980 119.980 124.784 -4.804 RESID 25 (R): HA 4.890 4.890 5.125 -0.235 RESID 25 (R): CA 54.040 54.040 55.076 -1.036 RESID 25 (R): CB 33.850 33.850 34.361 -0.512 RESID 25 (R): H 8.570 8.570 7.865 0.705 RESID 26 (W): N 122.480 122.480 125.120 -2.640 RESID 26 (W): HA 4.840 4.840 5.055 -0.215 RESID 26 (W): CA 56.790 56.790 56.115 0.675 RESID 26 (W): CB 31.460 31.460 31.611 -0.151 RESID 26 (W): H 7.960 7.960 8.040 -0.080 RESID 27 (T): N 119.820 119.820 118.409 1.411 RESID 27 (T): HA 4.750 4.750 4.415 0.335 RESID 27 (T): CA 60.690 60.690 59.117 1.573 RESID 27 (T): CB 68.460 68.460 69.294 -0.834 RESID 27 (T): H 9.780 9.780 8.182 1.598 RESID 28 (P): HA 4.470 4.470 4.486 -0.016 RESID 28 (P): CA 63.260 63.260 63.297 -0.038 RESID 28 (P): CB 31.980 31.980 32.022 -0.042 RESID 29 (L): N 124.220 124.220 121.738 2.482 RESID 29 (L): HA 4.490 4.490 4.386 0.104 RESID 29 (L): CA 54.150 54.150 54.656 -0.506 RESID 29 (L): CB 43.040 43.040 42.447 0.593 RESID 29 (L): H 8.570 8.570 8.211 0.359 RESID 30 (N): N 119.950 119.950 120.982 -1.032 RESID 30 (N): HA 4.700 4.700 4.415 0.285 RESID 30 (N): CA 53.570 53.570 55.503 -1.933 RESID 30 (N): CB 38.340 38.340 38.260 0.080 RESID 30 (N): H 8.630 8.630 8.906 -0.276 RESID 31 (S): N 114.290 114.290 113.998 0.292 RESID 31 (S): HA 4.560 4.560 4.449 0.111 RESID 31 (S): CA 57.500 57.500 59.744 -2.244 RESID 31 (S): CB 63.480 63.480 63.532 -0.052 RESID 31 (S): H 8.090 8.090 8.450 -0.360 RESID 32 (S): HA 4.560 4.560 4.408 0.152 RESID 32 (S): CA 58.140 58.140 58.947 -0.807 RESID 32 (S): CB 63.730 63.730 63.904 -0.173 RESID 33 (T): N 114.160 114.160 118.366 -4.206 RESID 33 (T): HA 4.300 4.300 4.263 0.037 RESID 33 (T): CA 63.620 63.620 62.790 0.830 RESID 33 (T): CB 69.530 69.530 69.437 0.093 RESID 33 (T): H 8.000 8.000 8.218 -0.218 RESID 34 (I): N 121.090 121.090 126.120 -5.030 RESID 34 (I): HA 4.300 4.300 4.370 -0.070 RESID 34 (I): CA 61.920 61.920 60.064 1.856 RESID 34 (I): CB 38.080 38.080 36.088 1.992 RESID 34 (I): H 7.980 7.980 8.400 -0.420 RESID 35 (I): N 126.230 126.230 121.780 4.450 RESID 35 (I): HA 4.220 4.220 4.536 -0.316 RESID 35 (I): CA 61.720 61.720 59.470 2.250 RESID 35 (I): CB 38.790 38.790 41.074 -2.284 RESID 35 (I): H 8.810 8.810 7.608 1.202 RESID 36 (G): CA 45.520 45.520 45.564 -0.044 RESID 37 (Y): N 120.400 120.400 123.859 -3.459 RESID 37 (Y): HA 5.070 5.070 4.689 0.381 RESID 37 (Y): CA 57.930 57.930 54.610 3.320 RESID 37 (Y): CB 38.950 38.950 39.832 -0.882 RESID 37 (Y): H 7.340 7.340 7.986 -0.646 RESID 38 (R): HA 5.150 5.150 4.024 1.126 RESID 38 (R): CA 54.450 54.450 55.053 -0.603 RESID 38 (R): CB 31.530 31.530 30.674 0.856 RESID 39 (I): N 129.570 129.570 124.258 5.312 RESID 39 (I): HA 5.060 5.060 4.335 0.725 RESID 39 (I): CA 60.030 60.030 60.041 -0.011 RESID 39 (I): CB 40.780 40.780 38.514 2.266 RESID 39 (I): H 9.040 9.040 7.663 1.377 RESID 40 (T): N 120.430 120.430 122.220 -1.790 RESID 40 (T): HA 5.210 5.210 4.595 0.615 RESID 40 (T): CA 61.130 61.130 61.541 -0.411 RESID 40 (T): CB 71.090 71.090 70.306 0.784 RESID 40 (T): H 8.880 8.880 8.020 0.860 RESID 41 (V): HA 5.030 5.030 4.554 0.476 RESID 41 (V): CA 61.280 61.280 60.177 1.103 RESID 41 (V): CB 33.800 33.800 34.760 -0.960 RESID 41 (V): H 8.820 8.820 8.512 0.308 RESID 42 (V): N 127.670 127.670 127.135 0.535 RESID 42 (V): HA 4.650 4.650 4.345 0.305 RESID 42 (V): CA 60.320 60.320 60.304 0.016 RESID 42 (V): CB 35.800 35.800 36.335 -0.535 RESID 42 (V): H 9.100 9.100 9.206 -0.106 RESID 43 (A): N 131.340 131.340 128.283 3.057 RESID 43 (A): HA 4.410 4.410 3.805 0.605 RESID 43 (A): CA 52.420 52.420 50.785 1.635 RESID 43 (A): CB 18.750 18.750 19.830 -1.080 RESID 43 (A): H 9.420 9.420 8.433 0.987 RESID 44 (A): N 126.040 126.040 125.402 0.638 RESID 44 (A): HA 4.120 4.120 4.216 -0.096 RESID 44 (A): CA 53.790 53.790 53.598 0.192 RESID 44 (A): CB 18.680 18.680 19.753 -1.073 RESID 44 (A): H 8.260 8.260 7.833 0.427 RESID 45 (G): CA 45.620 45.620 45.473 0.147 RESID 45 (G): H 8.700 8.700 8.009 0.691 RESID 46 (E): N 119.650 119.650 119.742 -0.092 RESID 46 (E): HA 4.470 4.470 4.392 0.078 RESID 46 (E): CA 55.870 55.870 55.200 0.670 RESID 46 (E): CB 30.520 30.520 29.925 0.595 RESID 46 (E): H 8.110 8.110 7.505 0.605 RESID 47 (G): N 107.160 107.160 111.442 -4.282 RESID 47 (G): CA 45.910 45.910 45.928 -0.018 RESID 47 (G): H 8.400 8.400 8.684 -0.284 RESID 48 (I): N 120.010 120.010 121.206 -1.196 RESID 48 (I): HA 4.620 4.620 4.301 0.319 RESID 48 (I): CA 58.500 58.500 58.107 0.393 RESID 48 (I): CB 39.400 39.400 40.137 -0.737 RESID 48 (I): H 7.440 7.440 7.326 0.114 RESID 49 (P): HA 4.530 4.530 4.566 -0.036 RESID 49 (P): CA 63.590 63.590 61.879 1.711 RESID 49 (P): CB 31.880 31.880 32.343 -0.463 RESID 50 (I): N 122.120 122.120 120.250 1.870 RESID 50 (I): HA 4.150 4.150 3.965 0.185 RESID 50 (I): CA 63.310 63.310 61.117 2.193 RESID 50 (I): CB 38.020 38.020 38.609 -0.589 RESID 50 (I): H 8.720 8.720 7.941 0.779 RESID 51 (F): HA 4.770 4.770 4.298 0.472 RESID 51 (F): CA 57.900 57.900 57.947 -0.047 RESID 51 (F): CB 41.870 41.870 39.464 2.406 RESID 52 (E): HA 5.350 5.350 4.165 1.185 RESID 52 (E): CA 55.140 55.140 55.572 -0.431 RESID 52 (E): CB 32.030 32.030 30.364 1.666 RESID 53 (D): N 122.750 122.750 122.022 0.728 RESID 53 (D): HA 5.000 5.000 4.859 0.141 RESID 53 (D): CA 52.950 52.950 53.265 -0.315 RESID 53 (D): CB 44.770 44.770 44.229 0.541 RESID 53 (D): H 8.850 8.850 7.857 0.993 RESID 54 (F): N 121.100 121.100 119.915 1.185 RESID 54 (F): HA 5.380 5.380 4.430 0.950 RESID 54 (F): CA 56.180 56.180 57.234 -1.054 RESID 54 (F): CB 42.110 42.110 39.921 2.189 RESID 54 (F): H 8.770 8.770 8.559 0.211 RESID 55 (V): N 125.760 125.760 125.166 0.594 RESID 55 (V): HA 4.320 4.320 4.251 0.069 RESID 55 (V): CA 59.140 59.140 59.650 -0.510 RESID 55 (V): CB 34.940 34.940 35.867 -0.927 RESID 55 (V): H 8.290 8.290 7.926 0.364 RESID 56 (D): N 127.100 127.100 128.246 -1.146 RESID 56 (D): HA 4.560 4.560 4.685 -0.125 RESID 56 (D): CA 54.980 54.980 54.332 0.648 RESID 56 (D): CB 42.730 42.730 41.520 1.210 RESID 56 (D): H 8.460 8.460 8.562 -0.102 RESID 57 (S): N 119.630 119.630 119.041 0.589 RESID 57 (S): HA 4.330 4.330 4.581 -0.251 RESID 57 (S): CA 60.630 60.630 62.037 -1.407 RESID 57 (S): CB 62.680 62.680 63.363 -0.683 RESID 57 (S): H 8.260 8.260 8.951 -0.691 RESID 58 (S): N 117.030 117.030 116.762 0.268 RESID 58 (S): HA 4.400 4.400 4.217 0.183 RESID 58 (S): CA 60.430 60.430 61.240 -0.810 RESID 58 (S): CB 63.700 63.700 62.877 0.823 RESID 58 (S): H 9.080 9.080 8.285 0.795 RESID 59 (V): N 119.350 119.350 120.057 -0.707 RESID 59 (V): HA 3.790 3.790 3.623 0.167 RESID 59 (V): CA 65.670 65.670 64.451 1.219 RESID 59 (V): CB 32.400 32.400 31.733 0.667 RESID 59 (V): H 7.570 7.570 7.631 -0.061 RESID 60 (G): N 104.070 104.070 106.011 -1.941 RESID 60 (G): CA 44.430 44.430 45.054 -0.625 RESID 60 (G): H 6.120 6.120 7.676 -1.556 RESID 61 (Y): N 117.690 117.690 113.201 4.489 RESID 61 (Y): HA 5.030 5.030 5.742 -0.712 RESID 61 (Y): CA 56.320 56.320 55.649 0.671 RESID 61 (Y): CB 41.700 41.700 40.101 1.599 RESID 61 (Y): H 6.080 6.080 7.175 -1.095 RESID 62 (Y): N 126.650 126.650 120.747 5.903 RESID 62 (Y): HA 4.440 4.440 4.936 -0.496 RESID 62 (Y): CA 58.560 58.560 57.695 0.865 RESID 62 (Y): CB 43.550 43.550 43.100 0.450 RESID 62 (Y): H 8.440 8.440 9.019 -0.579 RESID 63 (T): N 122.160 122.160 119.024 3.136 RESID 63 (T): HA 4.780 4.780 4.935 -0.155 RESID 63 (T): CA 61.610 61.610 60.737 0.873 RESID 63 (T): CB 69.810 69.810 70.479 -0.669 RESID 63 (T): H 7.380 7.380 7.281 0.099 RESID 64 (V): N 127.940 127.940 124.646 3.294 RESID 64 (V): HA 3.660 3.660 4.658 -0.998 RESID 64 (V): CA 61.840 61.840 60.766 1.074 RESID 64 (V): CB 31.840 31.840 32.038 -0.197 RESID 64 (V): H 8.860 8.860 8.234 0.626 RESID 65 (T): N 116.150 116.150 115.773 0.377 RESID 65 (T): HA 4.640 4.640 5.161 -0.521 RESID 65 (T): CA 59.470 59.470 59.855 -0.385 RESID 65 (T): CB 71.160 71.160 71.497 -0.337 RESID 65 (T): H 7.290 7.290 8.154 -0.864 RESID 66 (G): N 105.560 105.560 108.943 -3.383 RESID 66 (G): CA 45.860 45.860 44.831 1.028 RESID 66 (G): H 8.450 8.450 8.277 0.173 RESID 67 (L): N 119.080 119.080 122.089 -3.009 RESID 67 (L): HA 4.180 4.180 3.758 0.422 RESID 67 (L): CA 53.380 53.380 53.360 0.020 RESID 67 (L): CB 41.630 41.630 40.656 0.975 RESID 67 (L): H 7.850 7.850 7.479 0.371 RESID 68 (E): N 120.030 120.030 123.886 -3.856 RESID 68 (E): HA 4.920 4.920 4.335 0.585 RESID 68 (E): CA 52.510 52.510 54.581 -2.071 RESID 68 (E): CB 31.040 31.040 29.042 1.998 RESID 68 (E): H 8.500 8.500 7.906 0.594 RESID 69 (P): HA 4.470 4.470 4.402 0.068 RESID 69 (P): CA 62.740 62.740 63.145 -0.405 RESID 69 (P): CB 31.410 31.410 32.192 -0.782 RESID 70 (G): N 106.940 106.940 109.624 -2.684 RESID 70 (G): CA 45.830 45.830 45.470 0.360 RESID 70 (G): H 8.500 8.500 8.820 -0.320 RESID 71 (I): N 120.080 120.080 120.830 -0.750 RESID 71 (I): HA 4.080 4.080 4.254 -0.174 RESID 71 (I): CA 58.710 58.710 60.015 -1.305 RESID 71 (I): CB 40.410 40.410 40.301 0.109 RESID 71 (I): H 7.510 7.510 7.519 -0.009 RESID 72 (D): N 124.920 124.920 127.321 -2.401 RESID 72 (D): HA 4.930 4.930 4.647 0.283 RESID 72 (D): CA 54.260 54.260 53.742 0.517 RESID 72 (D): CB 41.120 41.120 41.340 -0.220 RESID 72 (D): H 8.190 8.190 8.545 -0.355 RESID 73 (Y): N 122.440 122.440 125.275 -2.835 RESID 73 (Y): HA 5.070 5.070 4.746 0.324 RESID 73 (Y): CA 57.390 57.390 57.803 -0.413 RESID 73 (Y): CB 40.550 40.550 40.556 -0.006 RESID 73 (Y): H 9.310 9.310 8.355 0.955 RESID 74 (D): N 122.980 122.980 124.960 -1.980 RESID 74 (D): HA 5.220 5.220 4.893 0.327 RESID 74 (D): CA 53.900 53.900 54.119 -0.219 RESID 74 (D): CB 42.120 42.120 41.543 0.577 RESID 74 (D): H 9.290 9.290 8.860 0.430 RESID 75 (I): N 124.270 124.270 120.253 4.017 RESID 75 (I): HA 5.470 5.470 5.025 0.445 RESID 75 (I): CA 58.400 58.400 58.002 0.398 RESID 75 (I): CB 40.900 40.900 41.088 -0.188 RESID 75 (I): H 8.810 8.810 8.326 0.484 RESID 76 (S): N 121.300 121.300 116.543 4.757 RESID 76 (S): HA 5.800 5.800 4.675 1.125 RESID 76 (S): CA 56.340 56.340 57.931 -1.591 RESID 76 (S): CB 66.180 66.180 64.720 1.460 RESID 76 (S): H 8.760 8.760 8.637 0.123 RESID 77 (V): N 124.740 124.740 127.899 -3.159 RESID 77 (V): HA 4.760 4.760 4.374 0.386 RESID 77 (V): CA 61.190 61.190 61.258 -0.068 RESID 77 (V): CB 33.270 33.270 31.084 2.186 RESID 77 (V): H 9.420 9.420 8.510 0.910 RESID 78 (I): N 126.300 126.300 129.021 -2.721 RESID 78 (I): HA 4.710 4.710 4.172 0.538 RESID 78 (I): CA 61.160 61.160 61.123 0.036 RESID 78 (I): CB 41.050 41.050 38.456 2.595 RESID 78 (I): H 9.370 9.370 8.265 1.105 RESID 79 (T): N 122.350 122.350 120.404 1.946 RESID 79 (T): HA 4.280 4.280 4.438 -0.158 RESID 79 (T): CA 64.260 64.260 61.022 3.238 RESID 79 (T): CB 69.130 69.130 69.236 -0.106 RESID 79 (T): H 8.550 8.550 8.421 0.129 RESID 80 (L): N 128.900 128.900 129.270 -0.370 RESID 80 (L): HA 4.730 4.730 4.721 0.009 RESID 80 (L): CA 54.060 54.060 54.735 -0.675 RESID 80 (L): CB 41.470 41.470 44.361 -2.892 RESID 80 (L): H 8.660 8.660 8.467 0.193 RESID 81 (I): N 121.640 121.640 121.169 0.471 RESID 81 (I): HA 4.870 4.870 4.535 0.335 RESID 81 (I): CA 59.300 59.300 60.006 -0.706 RESID 81 (I): CB 40.510 40.510 41.587 -1.077 RESID 81 (I): H 8.350 8.350 7.890 0.460 RESID 82 (N): N 123.240 123.240 122.297 0.943 RESID 82 (N): HA 4.640 4.640 4.521 0.119 RESID 82 (N): CA 53.450 53.450 54.785 -1.335 RESID 82 (N): CB 38.940 38.940 39.372 -0.432 RESID 82 (N): H 8.820 8.820 8.762 0.058 RESID 83 (G): N 112.680 112.680 107.240 5.440 RESID 83 (G): CA 45.420 45.420 44.681 0.739 RESID 83 (G): H 8.630 8.630 8.400 0.230 RESID 84 (G): N 108.560 108.560 109.260 -0.700 RESID 84 (G): CA 45.190 45.190 44.897 0.293 RESID 84 (G): H 8.280 8.280 8.333 -0.053 RESID 85 (E): N 120.690 120.690 123.695 -3.005 RESID 85 (E): HA 4.320 4.320 4.498 -0.178 RESID 85 (E): CA 56.480 56.480 55.965 0.515 RESID 85 (E): CB 30.480 30.480 30.688 -0.208 RESID 85 (E): H 8.460 8.460 8.455 0.005 RESID 86 (S): N 116.860 116.860 118.182 -1.322 RESID 86 (S): HA 4.430 4.430 4.557 -0.127 RESID 86 (S): CA 57.920 57.920 57.672 0.248 RESID 86 (S): CB 63.720 63.720 63.337 0.384 RESID 86 (S): H 8.350 8.350 8.557 -0.207 RESID 87 (A): N 126.890 126.890 130.899 -4.009 RESID 87 (A): HA 4.580 4.580 4.661 -0.081 RESID 87 (A): CA 50.450 50.450 52.559 -2.109 RESID 87 (A): CB 18.110 18.110 17.625 0.485 RESID 87 (A): H 8.240 8.240 8.605 -0.365 RESID 88 (P): HA 4.470 4.470 4.381 0.089 RESID 88 (P): CA 62.960 62.960 63.522 -0.562 RESID 88 (P): CB 31.460 31.460 31.606 -0.146 RESID 89 (T): N 114.280 114.280 114.632 -0.352 RESID 89 (T): HA 4.340 4.340 4.463 -0.123 RESID 89 (T): CA 62.320 62.320 60.750 1.570 RESID 89 (T): CB 69.530 69.530 69.526 0.004 RESID 89 (T): H 8.270 8.270 7.382 0.888 RESID 90 (T): N 116.290 116.290 120.290 -4.000 RESID 90 (T): HA 4.330 4.330 4.593 -0.263 RESID 90 (T): CA 61.890 61.890 61.391 0.499 RESID 90 (T): CB 69.500 69.500 69.624 -0.124 RESID 90 (T): H 8.090 8.090 8.373 -0.283 RESID 91 (L): N 124.660 124.660 126.874 -2.214 RESID 91 (L): HA 4.410 4.410 4.701 -0.291 RESID 91 (L): CA 55.590 55.590 54.538 1.052 RESID 91 (L): CB 41.600 41.600 42.566 -0.966 RESID 91 (L): H 8.290 8.290 8.426 -0.136 RESID 92 (T): N 115.030 115.030 116.049 -1.019 RESID 92 (T): HA 4.300 4.300 4.412 -0.112 RESID 92 (T): CA 61.890 61.890 60.973 0.917 RESID 92 (T): CB 69.500 69.500 69.756 -0.256 RESID 92 (T): H 8.100 8.100 8.334 -0.234 RESID 93 (Q): N 123.200 123.200 121.563 1.637 RESID 93 (Q): HA 4.350 4.350 4.324 0.026 RESID 93 (Q): CA 55.720 55.720 56.223 -0.503 RESID 93 (Q): CB 29.050 29.050 28.665 0.386 RESID 93 (Q): H 8.380 8.380 8.422 -0.042 RESID 94 (Q): N 122.720 122.720 120.101 2.619 RESID 94 (Q): HA 4.400 4.400 4.191 0.209 RESID 94 (Q): CA 55.780 55.780 56.310 -0.530 RESID 94 (Q): CB 29.100 29.100 28.590 0.510 RESID 94 (Q): H 8.480 8.480 8.493 -0.013 N HA C CA CB H RESID 5 (E): 0.180 0.064 ----- -0.900 1.690 -0.006 RESID 6 (V): -2.404 -0.306 ----- -3.429 -2.109 0.055 RESID 9 (L): -0.507 -0.082 ----- -0.313 0.250 0.007 RESID 11 (D): ----- -0.166 ----- -0.274 -4.712 ----- RESID 12 (L): 0.335 0.327 ----- -0.785 0.523 -1.024 RESID 13 (S): 0.815 -0.606 ----- -0.303 -0.285 0.815 RESID 14 (F): 0.895 0.638 ----- -0.295 -1.661 -0.232 RESID 15 (V): 1.756 0.120 ----- -1.599 1.292 0.590 RESID 16 (D): -2.499 -0.112 ----- -0.840 -0.383 -0.147 RESID 17 (I): -1.143 0.047 ----- 1.189 -1.546 0.207 RESID 18 (T): 1.050 0.284 ----- -0.860 0.422 0.801 RESID 19 (D): -4.887 -0.213 ----- -0.885 -0.251 0.080 RESID 20 (S): -5.821 -0.134 ----- -0.681 1.512 0.111 RESID 21 (S): 1.864 0.043 ----- -0.830 0.013 -0.170 RESID 22 (I): -3.527 -0.489 ----- 1.388 0.306 0.298 RESID 23 (G): 1.108 ----- ----- 0.161 ----- -0.040 RESID 24 (L): -2.080 0.716 ----- -1.700 0.148 0.994 RESID 25 (R): -4.804 -0.235 ----- -1.036 -0.512 0.705 RESID 26 (W): -2.640 -0.215 ----- 0.675 -0.151 -0.080 RESID 27 (T): 1.411 0.335 ----- 1.573 -0.834 1.598 RESID 28 (P): ----- -0.016 ----- -0.038 -0.042 ----- RESID 29 (L): 2.482 0.104 ----- -0.506 0.593 0.359 RESID 30 (N): -1.032 0.285 ----- -1.933 0.080 -0.276 RESID 31 (S): 0.292 0.111 ----- -2.244 -0.052 -0.360 RESID 32 (S): ----- 0.152 ----- -0.807 -0.173 ----- RESID 33 (T): -4.206 0.037 ----- 0.830 0.093 -0.218 RESID 34 (I): -5.030 -0.070 ----- 1.856 1.992 -0.420 RESID 35 (I): 4.450 -0.316 ----- 2.250 -2.284 1.202 RESID 36 (G): ----- ----- ----- -0.044 ----- ----- RESID 37 (Y): -3.459 0.381 ----- 3.320 -0.882 -0.646 RESID 38 (R): ----- 1.126 ----- -0.603 0.856 ----- RESID 39 (I): 5.312 0.725 ----- -0.011 2.266 1.377 RESID 40 (T): -1.790 0.615 ----- -0.411 0.784 0.860 RESID 41 (V): ----- 0.476 ----- 1.103 -0.960 0.308 RESID 42 (V): 0.535 0.305 ----- 0.016 -0.535 -0.106 RESID 43 (A): 3.057 0.605 ----- 1.635 -1.080 0.987 RESID 44 (A): 0.638 -0.096 ----- 0.192 -1.073 0.427 RESID 45 (G): ----- ----- ----- 0.147 ----- 0.691 RESID 46 (E): -0.092 0.078 ----- 0.670 0.595 0.605 RESID 47 (G): -4.282 ----- ----- -0.018 ----- -0.284 RESID 48 (I): -1.196 0.319 ----- 0.393 -0.737 0.114 RESID 49 (P): ----- -0.036 ----- 1.711 -0.463 ----- RESID 50 (I): 1.870 0.185 ----- 2.193 -0.589 0.779 RESID 51 (F): ----- 0.472 ----- -0.047 2.406 ----- RESID 52 (E): ----- 1.185 ----- -0.431 1.666 ----- RESID 53 (D): 0.728 0.141 ----- -0.315 0.541 0.993 RESID 54 (F): 1.185 0.950 ----- -1.054 2.189 0.211 RESID 55 (V): 0.594 0.069 ----- -0.510 -0.927 0.364 RESID 56 (D): -1.146 -0.125 ----- 0.648 1.210 -0.102 RESID 57 (S): 0.589 -0.251 ----- -1.407 -0.683 -0.691 RESID 58 (S): 0.268 0.183 ----- -0.810 0.823 0.795 RESID 59 (V): -0.707 0.167 ----- 1.219 0.667 -0.061 RESID 60 (G): -1.941 ----- ----- -0.625 ----- -1.556 RESID 61 (Y): 4.489 -0.712 ----- 0.671 1.599 -1.095 RESID 62 (Y): 5.903 -0.496 ----- 0.865 0.450 -0.579 RESID 63 (T): 3.136 -0.155 ----- 0.873 -0.669 0.099 RESID 64 (V): 3.294 -0.998 ----- 1.074 -0.197 0.626 RESID 65 (T): 0.377 -0.521 ----- -0.385 -0.337 -0.864 RESID 66 (G): -3.383 ----- ----- 1.028 ----- 0.173 RESID 67 (L): -3.009 0.422 ----- 0.020 0.975 0.371 RESID 68 (E): -3.856 0.585 ----- -2.071 1.998 0.594 RESID 69 (P): ----- 0.068 ----- -0.405 -0.782 ----- RESID 70 (G): -2.684 ----- ----- 0.360 ----- -0.320 RESID 71 (I): -0.750 -0.174 ----- -1.305 0.109 -0.009 RESID 72 (D): -2.401 0.283 ----- 0.517 -0.220 -0.355 RESID 73 (Y): -2.835 0.324 ----- -0.413 -0.006 0.955 RESID 74 (D): -1.980 0.327 ----- -0.219 0.577 0.430 RESID 75 (I): 4.017 0.445 ----- 0.398 -0.188 0.484 RESID 76 (S): 4.757 1.125 ----- -1.591 1.460 0.123 RESID 77 (V): -3.159 0.386 ----- -0.068 2.186 0.910 RESID 78 (I): -2.721 0.538 ----- 0.036 2.595 1.105 RESID 79 (T): 1.946 -0.158 ----- 3.238 -0.106 0.129 RESID 80 (L): -0.370 0.009 ----- -0.675 -2.892 0.193 RESID 81 (I): 0.471 0.335 ----- -0.706 -1.077 0.460 RESID 82 (N): 0.943 0.119 ----- -1.335 -0.432 0.058 RESID 83 (G): 5.440 ----- ----- 0.739 ----- 0.230 RESID 84 (G): -0.700 ----- ----- 0.293 ----- -0.053 RESID 85 (E): -3.005 -0.178 ----- 0.515 -0.208 0.005 RESID 86 (S): -1.322 -0.127 ----- 0.248 0.384 -0.207 RESID 87 (A): -4.009 -0.081 ----- -2.109 0.485 -0.365 RESID 88 (P): ----- 0.089 ----- -0.562 -0.146 ----- RESID 89 (T): -0.352 -0.123 ----- 1.570 0.004 0.888 RESID 90 (T): -4.000 -0.263 ----- 0.499 -0.124 -0.283 RESID 91 (L): -2.214 -0.291 ----- 1.052 -0.966 -0.136 RESID 92 (T): -1.019 -0.112 ----- 0.917 -0.256 -0.234 RESID 93 (Q): 1.637 0.026 ----- -0.503 0.386 -0.042 RESID 94 (Q): 2.619 0.209 ----- -0.530 0.510 -0.013 DATA CS_STAT_INFO N RMS: 2.762 ppm Count: 75 Average Difference: 0.380 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 94 Average Difference: -0.102 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 88 Average Difference: 0.010 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 79 Average Difference: -0.056 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 77 Average Difference: -0.171 +/- 0.580 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.584 -0.184 RESID 4 (S): CA 58.290 58.290 58.319 -0.029 RESID 4 (S): CB 63.790 63.790 63.450 0.340 RESID 5 (E): N 121.960 121.960 126.902 -4.942 RESID 5 (E): HA 4.410 4.410 4.659 -0.249 RESID 5 (E): CA 55.610 55.610 56.220 -0.610 RESID 5 (E): CB 31.950 31.950 31.332 0.618 RESID 5 (E): H 8.450 8.450 8.670 -0.220 RESID 6 (V): N 122.170 122.170 120.374 1.796 RESID 6 (V): HA 4.070 4.070 4.634 -0.564 RESID 6 (V): CA 56.380 56.380 58.964 -2.584 RESID 6 (V): CB 29.500 29.500 32.823 -3.323 RESID 6 (V): H 8.260 8.260 8.209 0.051 RESID 9 (L): N 123.830 123.830 122.635 1.195 RESID 9 (L): HA 4.490 4.490 4.646 -0.156 RESID 9 (L): CA 54.820 54.820 54.517 0.303 RESID 9 (L): CB 41.930 41.930 42.897 -0.966 RESID 9 (L): H 7.770 7.770 7.999 -0.229 RESID 11 (D): HA 4.730 4.730 4.809 -0.079 RESID 11 (D): CA 53.060 53.060 52.770 0.290 RESID 11 (D): CB 38.110 38.110 41.785 -3.675 RESID 12 (L): N 122.730 122.730 126.991 -4.261 RESID 12 (L): HA 4.660 4.660 4.345 0.315 RESID 12 (L): CA 55.130 55.130 55.586 -0.456 RESID 12 (L): CB 43.390 43.390 42.944 0.446 RESID 12 (L): H 7.420 7.420 8.578 -1.158 RESID 13 (S): N 120.760 120.760 120.691 0.069 RESID 13 (S): HA 4.270 4.270 4.622 -0.352 RESID 13 (S): CA 56.880 56.880 57.056 -0.176 RESID 13 (S): CB 65.890 65.890 66.400 -0.510 RESID 13 (S): H 9.020 9.020 8.790 0.230 RESID 14 (F): N 119.920 119.920 118.569 1.351 RESID 14 (F): HA 5.510 5.510 4.947 0.563 RESID 14 (F): CA 56.760 56.760 57.014 -0.254 RESID 14 (F): CB 39.930 39.930 41.473 -1.543 RESID 14 (F): H 8.370 8.370 8.607 -0.237 RESID 15 (V): N 117.820 117.820 115.917 1.903 RESID 15 (V): HA 4.680 4.680 4.567 0.113 RESID 15 (V): CA 58.880 58.880 60.753 -1.873 RESID 15 (V): CB 36.900 36.900 35.512 1.388 RESID 15 (V): H 9.100 9.100 8.899 0.201 RESID 16 (D): N 116.850 116.850 120.316 -3.466 RESID 16 (D): HA 4.190 4.190 4.313 -0.123 RESID 16 (D): CA 54.550 54.550 55.218 -0.668 RESID 16 (D): CB 38.920 38.920 40.448 -1.528 RESID 16 (D): H 8.520 8.520 8.816 -0.296 RESID 17 (I): N 118.600 118.600 119.292 -0.692 RESID 17 (I): HA 4.150 4.150 3.997 0.153 RESID 17 (I): CA 63.190 63.190 62.853 0.337 RESID 17 (I): CB 37.770 37.770 38.511 -0.741 RESID 17 (I): H 8.150 8.150 8.009 0.141 RESID 18 (T): N 122.160 122.160 120.957 1.203 RESID 18 (T): HA 4.910 4.910 4.554 0.356 RESID 18 (T): CA 60.570 60.570 61.162 -0.592 RESID 18 (T): CB 70.600 70.600 70.433 0.167 RESID 18 (T): H 8.740 8.740 8.145 0.595 RESID 19 (D): N 115.600 115.600 121.981 -6.381 RESID 19 (D): HA 4.480 4.480 4.520 -0.040 RESID 19 (D): CA 54.880 54.880 56.079 -1.199 RESID 19 (D): CB 40.430 40.430 40.333 0.097 RESID 19 (D): H 8.450 8.450 8.663 -0.213 RESID 20 (S): N 108.500 108.500 114.193 -5.693 RESID 20 (S): HA 4.620 4.620 4.623 -0.003 RESID 20 (S): CA 57.660 57.660 58.123 -0.463 RESID 20 (S): CB 66.090 66.090 63.961 2.129 RESID 20 (S): H 8.120 8.120 7.964 0.156 RESID 21 (S): N 116.590 116.590 114.448 2.142 RESID 21 (S): HA 5.230 5.230 5.182 0.048 RESID 21 (S): CA 56.730 56.730 57.141 -0.411 RESID 21 (S): CB 66.730 66.730 65.589 1.141 RESID 21 (S): H 7.530 7.530 7.658 -0.128 RESID 22 (I): N 113.850 113.850 117.511 -3.661 RESID 22 (I): HA 4.490 4.490 4.750 -0.260 RESID 22 (I): CA 60.320 60.320 59.070 1.250 RESID 22 (I): CB 42.650 42.650 42.037 0.613 RESID 22 (I): H 8.210 8.210 8.007 0.203 RESID 23 (G): N 112.950 112.950 112.827 0.123 RESID 23 (G): CA 44.110 44.110 43.989 0.121 RESID 23 (G): H 8.300 8.300 8.475 -0.175 RESID 24 (L): N 123.740 123.740 126.450 -2.710 RESID 24 (L): HA 4.820 4.820 4.194 0.626 RESID 24 (L): CA 53.930 53.930 56.288 -2.358 RESID 24 (L): CB 42.470 42.470 42.974 -0.504 RESID 24 (L): H 8.820 8.820 7.818 1.002 RESID 25 (R): N 119.980 119.980 120.776 -0.796 RESID 25 (R): HA 4.890 4.890 4.470 0.420 RESID 25 (R): CA 54.040 54.040 55.654 -1.613 RESID 25 (R): CB 33.850 33.850 34.020 -0.170 RESID 25 (R): H 8.570 8.570 8.047 0.523 RESID 26 (W): N 122.480 122.480 123.590 -1.110 RESID 26 (W): HA 4.840 4.840 5.086 -0.246 RESID 26 (W): CA 56.790 56.790 55.658 1.132 RESID 26 (W): CB 31.460 31.460 31.153 0.307 RESID 26 (W): H 7.960 7.960 7.428 0.532 RESID 27 (T): N 119.820 119.820 117.826 1.994 RESID 27 (T): HA 4.750 4.750 4.720 0.030 RESID 27 (T): CA 60.690 60.690 60.263 0.427 RESID 27 (T): CB 68.460 68.460 68.706 -0.246 RESID 27 (T): H 9.780 9.780 8.298 1.482 RESID 28 (P): HA 4.470 4.470 4.411 0.059 RESID 28 (P): CA 63.260 63.260 63.204 0.056 RESID 28 (P): CB 31.980 31.980 32.268 -0.288 RESID 29 (L): N 124.220 124.220 121.324 2.896 RESID 29 (L): HA 4.490 4.490 4.575 -0.085 RESID 29 (L): CA 54.150 54.150 53.562 0.588 RESID 29 (L): CB 43.040 43.040 43.793 -0.753 RESID 29 (L): H 8.570 8.570 8.110 0.460 RESID 30 (N): N 119.950 119.950 123.149 -3.199 RESID 30 (N): HA 4.700 4.700 4.376 0.324 RESID 30 (N): CA 53.570 53.570 55.880 -2.311 RESID 30 (N): CB 38.340 38.340 38.380 -0.040 RESID 30 (N): H 8.630 8.630 8.988 -0.358 RESID 31 (S): N 114.290 114.290 112.674 1.616 RESID 31 (S): HA 4.560 4.560 4.475 0.085 RESID 31 (S): CA 57.500 57.500 59.000 -1.500 RESID 31 (S): CB 63.480 63.480 63.690 -0.210 RESID 31 (S): H 8.090 8.090 8.037 0.053 RESID 32 (S): HA 4.560 4.560 4.352 0.208 RESID 32 (S): CA 58.140 58.140 59.429 -1.289 RESID 32 (S): CB 63.730 63.730 63.629 0.101 RESID 33 (T): N 114.160 114.160 120.289 -6.129 RESID 33 (T): HA 4.300 4.300 4.204 0.096 RESID 33 (T): CA 63.620 63.620 63.072 0.548 RESID 33 (T): CB 69.530 69.530 69.476 0.054 RESID 33 (T): H 8.000 8.000 8.287 -0.287 RESID 34 (I): N 121.090 121.090 126.614 -5.524 RESID 34 (I): HA 4.300 4.300 4.314 -0.013 RESID 34 (I): CA 61.920 61.920 60.517 1.403 RESID 34 (I): CB 38.080 38.080 36.273 1.808 RESID 34 (I): H 7.980 7.980 8.453 -0.473 RESID 35 (I): N 126.230 126.230 122.807 3.423 RESID 35 (I): HA 4.220 4.220 4.604 -0.384 RESID 35 (I): CA 61.720 61.720 58.983 2.737 RESID 35 (I): CB 38.790 38.790 41.685 -2.895 RESID 35 (I): H 8.810 8.810 7.712 1.098 RESID 36 (G): CA 45.520 45.520 45.026 0.494 RESID 37 (Y): N 120.400 120.400 124.378 -3.978 RESID 37 (Y): HA 5.070 5.070 4.416 0.654 RESID 37 (Y): CA 57.930 57.930 55.216 2.714 RESID 37 (Y): CB 38.950 38.950 39.251 -0.301 RESID 37 (Y): H 7.340 7.340 7.925 -0.585 RESID 38 (R): HA 5.150 5.150 4.155 0.995 RESID 38 (R): CA 54.450 54.450 54.911 -0.461 RESID 38 (R): CB 31.530 31.530 30.903 0.627 RESID 39 (I): N 129.570 129.570 124.433 5.137 RESID 39 (I): HA 5.060 5.060 4.248 0.812 RESID 39 (I): CA 60.030 60.030 60.132 -0.102 RESID 39 (I): CB 40.780 40.780 38.244 2.536 RESID 39 (I): H 9.040 9.040 8.022 1.018 RESID 40 (T): N 120.430 120.430 122.698 -2.268 RESID 40 (T): HA 5.210 5.210 4.552 0.658 RESID 40 (T): CA 61.130 61.130 62.277 -1.147 RESID 40 (T): CB 71.090 71.090 70.235 0.855 RESID 40 (T): H 8.880 8.880 7.925 0.955 RESID 41 (V): HA 5.030 5.030 4.580 0.450 RESID 41 (V): CA 61.280 61.280 60.234 1.046 RESID 41 (V): CB 33.800 33.800 34.427 -0.627 RESID 41 (V): H 8.820 8.820 8.462 0.358 RESID 42 (V): N 127.670 127.670 126.442 1.228 RESID 42 (V): HA 4.650 4.650 4.393 0.257 RESID 42 (V): CA 60.320 60.320 60.324 -0.004 RESID 42 (V): CB 35.800 35.800 36.558 -0.758 RESID 42 (V): H 9.100 9.100 9.144 -0.044 RESID 43 (A): N 131.340 131.340 128.773 2.567 RESID 43 (A): HA 4.410 4.410 3.961 0.449 RESID 43 (A): CA 52.420 52.420 50.600 1.819 RESID 43 (A): CB 18.750 18.750 19.508 -0.758 RESID 43 (A): H 9.420 9.420 8.423 0.997 RESID 44 (A): N 126.040 126.040 126.209 -0.169 RESID 44 (A): HA 4.120 4.120 4.355 -0.235 RESID 44 (A): CA 53.790 53.790 52.851 0.939 RESID 44 (A): CB 18.680 18.680 19.412 -0.732 RESID 44 (A): H 8.260 8.260 8.124 0.136 RESID 45 (G): CA 45.620 45.620 44.885 0.735 RESID 45 (G): H 8.700 8.700 8.255 0.445 RESID 46 (E): N 119.650 119.650 118.672 0.978 RESID 46 (E): HA 4.470 4.470 4.450 0.020 RESID 46 (E): CA 55.870 55.870 55.190 0.680 RESID 46 (E): CB 30.520 30.520 31.933 -1.413 RESID 46 (E): H 8.110 8.110 7.284 0.826 RESID 47 (G): N 107.160 107.160 109.871 -2.711 RESID 47 (G): CA 45.910 45.910 45.810 0.100 RESID 47 (G): H 8.400 8.400 8.645 -0.245 RESID 48 (I): N 120.010 120.010 121.113 -1.103 RESID 48 (I): HA 4.620 4.620 4.335 0.285 RESID 48 (I): CA 58.500 58.500 57.857 0.643 RESID 48 (I): CB 39.400 39.400 41.282 -1.882 RESID 48 (I): H 7.440 7.440 7.352 0.088 RESID 49 (P): HA 4.530 4.530 4.504 0.026 RESID 49 (P): CA 63.590 63.590 62.153 1.437 RESID 49 (P): CB 31.880 31.880 32.203 -0.323 RESID 50 (I): N 122.120 122.120 119.907 2.213 RESID 50 (I): HA 4.150 4.150 4.008 0.142 RESID 50 (I): CA 63.310 63.310 61.148 2.162 RESID 50 (I): CB 38.020 38.020 38.682 -0.662 RESID 50 (I): H 8.720 8.720 7.958 0.762 RESID 51 (F): HA 4.770 4.770 4.503 0.267 RESID 51 (F): CA 57.900 57.900 57.990 -0.090 RESID 51 (F): CB 41.870 41.870 39.650 2.220 RESID 52 (E): HA 5.350 5.350 4.169 1.181 RESID 52 (E): CA 55.140 55.140 55.386 -0.246 RESID 52 (E): CB 32.030 32.030 30.364 1.666 RESID 53 (D): N 122.750 122.750 122.032 0.718 RESID 53 (D): HA 5.000 5.000 4.776 0.224 RESID 53 (D): CA 52.950 52.950 53.392 -0.441 RESID 53 (D): CB 44.770 44.770 44.075 0.695 RESID 53 (D): H 8.850 8.850 7.807 1.043 RESID 54 (F): N 121.100 121.100 119.489 1.611 RESID 54 (F): HA 5.380 5.380 4.533 0.847 RESID 54 (F): CA 56.180 56.180 56.874 -0.695 RESID 54 (F): CB 42.110 42.110 39.958 2.152 RESID 54 (F): H 8.770 8.770 8.615 0.155 RESID 55 (V): N 125.760 125.760 124.270 1.490 RESID 55 (V): HA 4.320 4.320 4.394 -0.074 RESID 55 (V): CA 59.140 59.140 59.732 -0.592 RESID 55 (V): CB 34.940 34.940 35.352 -0.412 RESID 55 (V): H 8.290 8.290 7.969 0.321 RESID 56 (D): N 127.100 127.100 127.722 -0.622 RESID 56 (D): HA 4.560 4.560 4.692 -0.132 RESID 56 (D): CA 54.980 54.980 54.576 0.404 RESID 56 (D): CB 42.730 42.730 41.684 1.046 RESID 56 (D): H 8.460 8.460 8.715 -0.255 RESID 57 (S): N 119.630 119.630 117.413 2.217 RESID 57 (S): HA 4.330 4.330 4.548 -0.218 RESID 57 (S): CA 60.630 60.630 61.755 -1.125 RESID 57 (S): CB 62.680 62.680 63.368 -0.688 RESID 57 (S): H 8.260 8.260 8.809 -0.549 RESID 58 (S): N 117.030 117.030 116.718 0.312 RESID 58 (S): HA 4.400 4.400 4.284 0.116 RESID 58 (S): CA 60.430 60.430 61.243 -0.813 RESID 58 (S): CB 63.700 63.700 62.929 0.771 RESID 58 (S): H 9.080 9.080 8.499 0.581 RESID 59 (V): N 119.350 119.350 119.333 0.017 RESID 59 (V): HA 3.790 3.790 3.868 -0.078 RESID 59 (V): CA 65.670 65.670 64.375 1.295 RESID 59 (V): CB 32.400 32.400 31.727 0.673 RESID 59 (V): H 7.570 7.570 7.528 0.042 RESID 60 (G): N 104.070 104.070 108.092 -4.022 RESID 60 (G): CA 44.430 44.430 45.226 -0.796 RESID 60 (G): H 6.120 6.120 7.894 -1.774 RESID 61 (Y): N 117.690 117.690 117.099 0.591 RESID 61 (Y): HA 5.030 5.030 4.382 0.648 RESID 61 (Y): CA 56.320 56.320 56.850 -0.530 RESID 61 (Y): CB 41.700 41.700 41.056 0.644 RESID 61 (Y): H 6.080 6.080 7.322 -1.242 RESID 62 (Y): N 126.650 126.650 123.974 2.676 RESID 62 (Y): HA 4.440 4.440 4.602 -0.162 RESID 62 (Y): CA 58.560 58.560 57.466 1.094 RESID 62 (Y): CB 43.550 43.550 43.035 0.515 RESID 62 (Y): H 8.440 8.440 7.323 1.117 RESID 63 (T): N 122.160 122.160 117.584 4.576 RESID 63 (T): HA 4.780 4.780 4.564 0.216 RESID 63 (T): CA 61.610 61.610 60.619 0.991 RESID 63 (T): CB 69.810 69.810 70.406 -0.596 RESID 63 (T): H 7.380 7.380 6.923 0.457 RESID 64 (V): N 127.940 127.940 122.883 5.057 RESID 64 (V): HA 3.660 3.660 4.622 -0.962 RESID 64 (V): CA 61.840 61.840 60.968 0.872 RESID 64 (V): CB 31.840 31.840 32.375 -0.535 RESID 64 (V): H 8.860 8.860 8.071 0.789 RESID 65 (T): N 116.150 116.150 115.899 0.251 RESID 65 (T): HA 4.640 4.640 5.111 -0.471 RESID 65 (T): CA 59.470 59.470 59.511 -0.041 RESID 65 (T): CB 71.160 71.160 71.101 0.059 RESID 65 (T): H 7.290 7.290 8.132 -0.842 RESID 66 (G): N 105.560 105.560 108.974 -3.414 RESID 66 (G): CA 45.860 45.860 44.760 1.100 RESID 66 (G): H 8.450 8.450 8.390 0.060 RESID 67 (L): N 119.080 119.080 121.304 -2.224 RESID 67 (L): HA 4.180 4.180 3.896 0.284 RESID 67 (L): CA 53.380 53.380 52.878 0.502 RESID 67 (L): CB 41.630 41.630 40.812 0.818 RESID 67 (L): H 7.850 7.850 7.583 0.267 RESID 68 (E): N 120.030 120.030 123.961 -3.931 RESID 68 (E): HA 4.920 4.920 4.292 0.628 RESID 68 (E): CA 52.510 52.510 55.592 -3.082 RESID 68 (E): CB 31.040 31.040 29.147 1.893 RESID 68 (E): H 8.500 8.500 8.505 -0.005 RESID 69 (P): HA 4.470 4.470 4.444 0.026 RESID 69 (P): CA 62.740 62.740 63.153 -0.413 RESID 69 (P): CB 31.410 31.410 32.111 -0.701 RESID 70 (G): N 106.940 106.940 108.724 -1.784 RESID 70 (G): CA 45.830 45.830 45.686 0.144 RESID 70 (G): H 8.500 8.500 8.818 -0.318 RESID 71 (I): N 120.080 120.080 121.537 -1.457 RESID 71 (I): HA 4.080 4.080 4.187 -0.107 RESID 71 (I): CA 58.710 58.710 60.125 -1.415 RESID 71 (I): CB 40.410 40.410 39.696 0.714 RESID 71 (I): H 7.510 7.510 7.447 0.063 RESID 72 (D): N 124.920 124.920 127.195 -2.275 RESID 72 (D): HA 4.930 4.930 4.633 0.297 RESID 72 (D): CA 54.260 54.260 53.651 0.609 RESID 72 (D): CB 41.120 41.120 41.574 -0.454 RESID 72 (D): H 8.190 8.190 8.497 -0.307 RESID 73 (Y): N 122.440 122.440 124.892 -2.452 RESID 73 (Y): HA 5.070 5.070 4.795 0.275 RESID 73 (Y): CA 57.390 57.390 57.655 -0.265 RESID 73 (Y): CB 40.550 40.550 40.643 -0.093 RESID 73 (Y): H 9.310 9.310 8.576 0.734 RESID 74 (D): N 122.980 122.980 125.006 -2.026 RESID 74 (D): HA 5.220 5.220 4.920 0.300 RESID 74 (D): CA 53.900 53.900 54.126 -0.226 RESID 74 (D): CB 42.120 42.120 41.678 0.442 RESID 74 (D): H 9.290 9.290 8.924 0.366 RESID 75 (I): N 124.270 124.270 120.494 3.776 RESID 75 (I): HA 5.470 5.470 4.810 0.660 RESID 75 (I): CA 58.400 58.400 58.192 0.208 RESID 75 (I): CB 40.900 40.900 40.910 -0.010 RESID 75 (I): H 8.810 8.810 8.287 0.523 RESID 76 (S): N 121.300 121.300 116.796 4.504 RESID 76 (S): HA 5.800 5.800 4.737 1.063 RESID 76 (S): CA 56.340 56.340 58.033 -1.693 RESID 76 (S): CB 66.180 66.180 64.493 1.687 RESID 76 (S): H 8.760 8.760 8.681 0.079 RESID 77 (V): N 124.740 124.740 125.317 -0.577 RESID 77 (V): HA 4.760 4.760 4.239 0.521 RESID 77 (V): CA 61.190 61.190 61.674 -0.484 RESID 77 (V): CB 33.270 33.270 31.680 1.590 RESID 77 (V): H 9.420 9.420 8.542 0.878 RESID 78 (I): N 126.300 126.300 130.091 -3.791 RESID 78 (I): HA 4.710 4.710 4.177 0.533 RESID 78 (I): CA 61.160 61.160 60.949 0.211 RESID 78 (I): CB 41.050 41.050 38.146 2.904 RESID 78 (I): H 9.370 9.370 8.204 1.166 RESID 79 (T): N 122.350 122.350 120.629 1.721 RESID 79 (T): HA 4.280 4.280 4.434 -0.154 RESID 79 (T): CA 64.260 64.260 61.279 2.981 RESID 79 (T): CB 69.130 69.130 69.374 -0.244 RESID 79 (T): H 8.550 8.550 8.405 0.145 RESID 80 (L): N 128.900 128.900 129.652 -0.752 RESID 80 (L): HA 4.730 4.730 4.656 0.074 RESID 80 (L): CA 54.060 54.060 54.300 -0.240 RESID 80 (L): CB 41.470 41.470 43.197 -1.728 RESID 80 (L): H 8.660 8.660 8.491 0.169 RESID 81 (I): N 121.640 121.640 120.552 1.088 RESID 81 (I): HA 4.870 4.870 4.323 0.547 RESID 81 (I): CA 59.300 59.300 60.337 -1.037 RESID 81 (I): CB 40.510 40.510 41.417 -0.907 RESID 81 (I): H 8.350 8.350 8.165 0.185 RESID 82 (N): N 123.240 123.240 122.929 0.311 RESID 82 (N): HA 4.640 4.640 4.575 0.065 RESID 82 (N): CA 53.450 53.450 54.055 -0.605 RESID 82 (N): CB 38.940 38.940 39.273 -0.333 RESID 82 (N): H 8.820 8.820 8.695 0.125 RESID 83 (G): N 112.680 112.680 108.422 4.258 RESID 83 (G): CA 45.420 45.420 44.448 0.972 RESID 83 (G): H 8.630 8.630 8.582 0.048 RESID 84 (G): N 108.560 108.560 107.309 1.251 RESID 84 (G): CA 45.190 45.190 44.459 0.731 RESID 84 (G): H 8.280 8.280 8.251 0.029 RESID 85 (E): N 120.690 120.690 119.763 0.927 RESID 85 (E): HA 4.320 4.320 4.266 0.054 RESID 85 (E): CA 56.480 56.480 56.026 0.454 RESID 85 (E): CB 30.480 30.480 30.640 -0.160 RESID 85 (E): H 8.460 8.460 8.214 0.246 RESID 86 (S): N 116.860 116.860 116.260 0.600 RESID 86 (S): HA 4.430 4.430 4.241 0.189 RESID 86 (S): CA 57.920 57.920 59.292 -1.372 RESID 86 (S): CB 63.720 63.720 63.310 0.410 RESID 86 (S): H 8.350 8.350 8.394 -0.044 RESID 87 (A): N 126.890 126.890 126.810 0.080 RESID 87 (A): HA 4.580 4.580 4.444 0.136 RESID 87 (A): CA 50.450 50.450 51.335 -0.885 RESID 87 (A): CB 18.110 18.110 18.904 -0.794 RESID 87 (A): H 8.240 8.240 8.517 -0.277 RESID 88 (P): HA 4.470 4.470 4.704 -0.234 RESID 88 (P): CA 62.960 62.960 63.042 -0.082 RESID 88 (P): CB 31.460 31.460 32.429 -0.970 RESID 89 (T): N 114.280 114.280 113.245 1.035 RESID 89 (T): HA 4.340 4.340 4.550 -0.210 RESID 89 (T): CA 62.320 62.320 61.272 1.048 RESID 89 (T): CB 69.530 69.530 70.381 -0.851 RESID 89 (T): H 8.270 8.270 8.107 0.163 RESID 90 (T): N 116.290 116.290 120.235 -3.945 RESID 90 (T): HA 4.330 4.330 4.641 -0.311 RESID 90 (T): CA 61.890 61.890 61.669 0.221 RESID 90 (T): CB 69.500 69.500 69.901 -0.401 RESID 90 (T): H 8.090 8.090 8.172 -0.082 RESID 91 (L): N 124.660 124.660 126.611 -1.951 RESID 91 (L): HA 4.410 4.410 4.465 -0.055 RESID 91 (L): CA 55.590 55.590 54.388 1.202 RESID 91 (L): CB 41.600 41.600 42.453 -0.853 RESID 91 (L): H 8.290 8.290 8.336 -0.046 RESID 92 (T): N 115.030 115.030 113.894 1.136 RESID 92 (T): HA 4.300 4.300 4.218 0.082 RESID 92 (T): CA 61.890 61.890 61.678 0.211 RESID 92 (T): CB 69.500 69.500 69.638 -0.138 RESID 92 (T): H 8.100 8.100 8.023 0.077 RESID 93 (Q): N 123.200 123.200 121.725 1.475 RESID 93 (Q): HA 4.350 4.350 4.248 0.102 RESID 93 (Q): CA 55.720 55.720 56.439 -0.719 RESID 93 (Q): CB 29.050 29.050 28.803 0.247 RESID 93 (Q): H 8.380 8.380 8.391 -0.011 RESID 94 (Q): N 122.720 122.720 124.382 -1.662 RESID 94 (Q): HA 4.400 4.400 4.042 0.358 RESID 94 (Q): CA 55.780 55.780 56.557 -0.777 RESID 94 (Q): CB 29.100 29.100 28.583 0.517 RESID 94 (Q): H 8.480 8.480 8.778 -0.298 N HA C CA CB H RESID 5 (E): -4.942 -0.249 ----- -0.610 0.618 -0.220 RESID 6 (V): 1.796 -0.564 ----- -2.584 -3.323 0.051 RESID 9 (L): 1.195 -0.156 ----- 0.303 -0.966 -0.229 RESID 11 (D): ----- -0.079 ----- 0.290 -3.675 ----- RESID 12 (L): -4.261 0.315 ----- -0.456 0.446 -1.158 RESID 13 (S): 0.069 -0.352 ----- -0.176 -0.510 0.230 RESID 14 (F): 1.351 0.563 ----- -0.254 -1.543 -0.237 RESID 15 (V): 1.903 0.113 ----- -1.873 1.388 0.201 RESID 16 (D): -3.466 -0.123 ----- -0.668 -1.528 -0.296 RESID 17 (I): -0.692 0.153 ----- 0.337 -0.741 0.141 RESID 18 (T): 1.203 0.356 ----- -0.592 0.167 0.595 RESID 19 (D): -6.381 -0.040 ----- -1.199 0.097 -0.213 RESID 20 (S): -5.693 -0.003 ----- -0.463 2.129 0.156 RESID 21 (S): 2.142 0.048 ----- -0.411 1.141 -0.128 RESID 22 (I): -3.661 -0.260 ----- 1.250 0.613 0.203 RESID 23 (G): 0.123 ----- ----- 0.121 ----- -0.175 RESID 24 (L): -2.710 0.626 ----- -2.358 -0.504 1.002 RESID 25 (R): -0.796 0.420 ----- -1.613 -0.170 0.523 RESID 26 (W): -1.110 -0.246 ----- 1.132 0.307 0.532 RESID 27 (T): 1.994 0.030 ----- 0.427 -0.246 1.482 RESID 28 (P): ----- 0.059 ----- 0.056 -0.288 ----- RESID 29 (L): 2.896 -0.085 ----- 0.588 -0.753 0.460 RESID 30 (N): -3.199 0.324 ----- -2.311 -0.040 -0.358 RESID 31 (S): 1.616 0.085 ----- -1.500 -0.210 0.053 RESID 32 (S): ----- 0.208 ----- -1.289 0.101 ----- RESID 33 (T): -6.129 0.096 ----- 0.548 0.054 -0.287 RESID 34 (I): -5.524 -0.013 ----- 1.403 1.808 -0.473 RESID 35 (I): 3.423 -0.384 ----- 2.737 -2.895 1.098 RESID 36 (G): ----- ----- ----- 0.494 ----- ----- RESID 37 (Y): -3.978 0.654 ----- 2.714 -0.301 -0.585 RESID 38 (R): ----- 0.995 ----- -0.461 0.627 ----- RESID 39 (I): 5.137 0.812 ----- -0.102 2.536 1.018 RESID 40 (T): -2.268 0.658 ----- -1.147 0.855 0.955 RESID 41 (V): ----- 0.450 ----- 1.046 -0.627 0.358 RESID 42 (V): 1.228 0.257 ----- -0.004 -0.758 -0.044 RESID 43 (A): 2.567 0.449 ----- 1.819 -0.758 0.997 RESID 44 (A): -0.169 -0.235 ----- 0.939 -0.732 0.136 RESID 45 (G): ----- ----- ----- 0.735 ----- 0.445 RESID 46 (E): 0.978 0.020 ----- 0.680 -1.413 0.826 RESID 47 (G): -2.711 ----- ----- 0.100 ----- -0.245 RESID 48 (I): -1.103 0.285 ----- 0.643 -1.882 0.088 RESID 49 (P): ----- 0.026 ----- 1.437 -0.323 ----- RESID 50 (I): 2.213 0.142 ----- 2.162 -0.662 0.762 RESID 51 (F): ----- 0.267 ----- -0.090 2.220 ----- RESID 52 (E): ----- 1.181 ----- -0.246 1.666 ----- RESID 53 (D): 0.718 0.224 ----- -0.441 0.695 1.043 RESID 54 (F): 1.611 0.847 ----- -0.695 2.152 0.155 RESID 55 (V): 1.490 -0.074 ----- -0.592 -0.412 0.321 RESID 56 (D): -0.622 -0.132 ----- 0.404 1.046 -0.255 RESID 57 (S): 2.217 -0.218 ----- -1.125 -0.688 -0.549 RESID 58 (S): 0.312 0.116 ----- -0.813 0.771 0.581 RESID 59 (V): 0.017 -0.078 ----- 1.295 0.673 0.042 RESID 60 (G): -4.022 ----- ----- -0.796 ----- -1.774 RESID 61 (Y): 0.591 0.648 ----- -0.530 0.644 -1.242 RESID 62 (Y): 2.676 -0.162 ----- 1.094 0.515 1.117 RESID 63 (T): 4.576 0.216 ----- 0.991 -0.596 0.457 RESID 64 (V): 5.057 -0.962 ----- 0.872 -0.535 0.789 RESID 65 (T): 0.251 -0.471 ----- -0.041 0.059 -0.842 RESID 66 (G): -3.414 ----- ----- 1.100 ----- 0.060 RESID 67 (L): -2.224 0.284 ----- 0.502 0.818 0.267 RESID 68 (E): -3.931 0.628 ----- -3.082 1.893 -0.005 RESID 69 (P): ----- 0.026 ----- -0.413 -0.701 ----- RESID 70 (G): -1.784 ----- ----- 0.144 ----- -0.318 RESID 71 (I): -1.457 -0.107 ----- -1.415 0.714 0.063 RESID 72 (D): -2.275 0.297 ----- 0.609 -0.454 -0.307 RESID 73 (Y): -2.452 0.275 ----- -0.265 -0.093 0.734 RESID 74 (D): -2.026 0.300 ----- -0.226 0.442 0.366 RESID 75 (I): 3.776 0.660 ----- 0.208 -0.010 0.523 RESID 76 (S): 4.504 1.063 ----- -1.693 1.687 0.079 RESID 77 (V): -0.577 0.521 ----- -0.484 1.590 0.878 RESID 78 (I): -3.791 0.533 ----- 0.211 2.904 1.166 RESID 79 (T): 1.721 -0.154 ----- 2.981 -0.244 0.145 RESID 80 (L): -0.752 0.074 ----- -0.240 -1.728 0.169 RESID 81 (I): 1.088 0.547 ----- -1.037 -0.907 0.185 RESID 82 (N): 0.311 0.065 ----- -0.605 -0.333 0.125 RESID 83 (G): 4.258 ----- ----- 0.972 ----- 0.048 RESID 84 (G): 1.251 ----- ----- 0.731 ----- 0.029 RESID 85 (E): 0.927 0.054 ----- 0.454 -0.160 0.246 RESID 86 (S): 0.600 0.189 ----- -1.372 0.410 -0.044 RESID 87 (A): 0.080 0.136 ----- -0.885 -0.794 -0.277 RESID 88 (P): ----- -0.234 ----- -0.082 -0.970 ----- RESID 89 (T): 1.035 -0.210 ----- 1.048 -0.851 0.163 RESID 90 (T): -3.945 -0.311 ----- 0.221 -0.401 -0.082 RESID 91 (L): -1.951 -0.055 ----- 1.202 -0.853 -0.046 RESID 92 (T): 1.136 0.082 ----- 0.211 -0.138 0.077 RESID 93 (Q): 1.475 0.102 ----- -0.719 0.247 -0.011 RESID 94 (Q): -1.662 0.358 ----- -0.777 0.517 -0.298 DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 75 Average Difference: 0.296 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 94 Average Difference: -0.115 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 88 Average Difference: 0.018 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 79 Average Difference: 0.010 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 77 Average Difference: -0.149 +/- 0.564 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.274 0.126 RESID 4 (S): CA 58.290 58.290 58.433 -0.143 RESID 4 (S): CB 63.790 63.790 62.645 1.145 RESID 5 (E): N 121.960 121.960 118.950 3.010 RESID 5 (E): HA 4.410 4.410 4.172 0.238 RESID 5 (E): CA 55.610 55.610 56.475 -0.865 RESID 5 (E): CB 31.950 31.950 30.248 1.702 RESID 5 (E): H 8.450 8.450 8.057 0.393 RESID 6 (V): N 122.170 122.170 118.848 3.322 RESID 6 (V): HA 4.070 4.070 4.386 -0.316 RESID 6 (V): CA 56.380 56.380 59.086 -2.706 RESID 6 (V): CB 29.500 29.500 32.066 -2.566 RESID 6 (V): H 8.260 8.260 7.987 0.273 RESID 9 (L): N 123.830 123.830 125.742 -1.912 RESID 9 (L): HA 4.490 4.490 4.643 -0.153 RESID 9 (L): CA 54.820 54.820 54.182 0.638 RESID 9 (L): CB 41.930 41.930 41.954 -0.024 RESID 9 (L): H 7.770 7.770 8.531 -0.761 RESID 11 (D): HA 4.730 4.730 4.617 0.113 RESID 11 (D): CA 53.060 53.060 53.062 -0.002 RESID 11 (D): CB 38.110 38.110 41.813 -3.703 RESID 12 (L): N 122.730 122.730 121.983 0.747 RESID 12 (L): HA 4.660 4.660 4.336 0.324 RESID 12 (L): CA 55.130 55.130 55.643 -0.513 RESID 12 (L): CB 43.390 43.390 42.695 0.695 RESID 12 (L): H 7.420 7.420 8.299 -0.879 RESID 13 (S): N 120.760 120.760 119.484 1.276 RESID 13 (S): HA 4.270 4.270 4.489 -0.219 RESID 13 (S): CA 56.880 56.880 56.889 -0.009 RESID 13 (S): CB 65.890 65.890 66.120 -0.230 RESID 13 (S): H 9.020 9.020 8.086 0.934 RESID 14 (F): N 119.920 119.920 119.315 0.605 RESID 14 (F): HA 5.510 5.510 5.342 0.168 RESID 14 (F): CA 56.760 56.760 56.327 0.433 RESID 14 (F): CB 39.930 39.930 42.063 -2.133 RESID 14 (F): H 8.370 8.370 8.616 -0.246 RESID 15 (V): N 117.820 117.820 114.991 2.829 RESID 15 (V): HA 4.680 4.680 4.535 0.145 RESID 15 (V): CA 58.880 58.880 60.664 -1.784 RESID 15 (V): CB 36.900 36.900 35.873 1.027 RESID 15 (V): H 9.100 9.100 8.643 0.457 RESID 16 (D): N 116.850 116.850 120.702 -3.852 RESID 16 (D): HA 4.190 4.190 4.293 -0.103 RESID 16 (D): CA 54.550 54.550 55.143 -0.593 RESID 16 (D): CB 38.920 38.920 40.305 -1.385 RESID 16 (D): H 8.520 8.520 8.791 -0.271 RESID 17 (I): N 118.600 118.600 119.726 -1.126 RESID 17 (I): HA 4.150 4.150 3.946 0.204 RESID 17 (I): CA 63.190 63.190 62.719 0.471 RESID 17 (I): CB 37.770 37.770 38.459 -0.689 RESID 17 (I): H 8.150 8.150 7.987 0.163 RESID 18 (T): N 122.160 122.160 121.646 0.514 RESID 18 (T): HA 4.910 4.910 4.561 0.349 RESID 18 (T): CA 60.570 60.570 60.638 -0.068 RESID 18 (T): CB 70.600 70.600 70.554 0.046 RESID 18 (T): H 8.740 8.740 8.239 0.501 RESID 19 (D): N 115.600 115.600 122.447 -6.847 RESID 19 (D): HA 4.480 4.480 4.526 -0.046 RESID 19 (D): CA 54.880 54.880 55.945 -1.065 RESID 19 (D): CB 40.430 40.430 40.139 0.291 RESID 19 (D): H 8.450 8.450 8.557 -0.107 RESID 20 (S): N 108.500 108.500 113.789 -5.289 RESID 20 (S): HA 4.620 4.620 4.645 -0.025 RESID 20 (S): CA 57.660 57.660 58.162 -0.502 RESID 20 (S): CB 66.090 66.090 64.312 1.778 RESID 20 (S): H 8.120 8.120 7.967 0.153 RESID 21 (S): N 116.590 116.590 115.792 0.798 RESID 21 (S): HA 5.230 5.230 5.159 0.071 RESID 21 (S): CA 56.730 56.730 57.777 -1.047 RESID 21 (S): CB 66.730 66.730 66.010 0.721 RESID 21 (S): H 7.530 7.530 7.640 -0.110 RESID 22 (I): N 113.850 113.850 117.609 -3.759 RESID 22 (I): HA 4.490 4.490 4.749 -0.259 RESID 22 (I): CA 60.320 60.320 58.922 1.398 RESID 22 (I): CB 42.650 42.650 42.030 0.620 RESID 22 (I): H 8.210 8.210 7.989 0.221 RESID 23 (G): N 112.950 112.950 112.750 0.200 RESID 23 (G): CA 44.110 44.110 43.837 0.272 RESID 23 (G): H 8.300 8.300 8.476 -0.176 RESID 24 (L): N 123.740 123.740 126.937 -3.197 RESID 24 (L): HA 4.820 4.820 4.352 0.468 RESID 24 (L): CA 53.930 53.930 55.322 -1.392 RESID 24 (L): CB 42.470 42.470 41.834 0.636 RESID 24 (L): H 8.820 8.820 7.980 0.840 RESID 25 (R): N 119.980 119.980 125.148 -5.168 RESID 25 (R): HA 4.890 4.890 4.552 0.338 RESID 25 (R): CA 54.040 54.040 55.240 -1.200 RESID 25 (R): CB 33.850 33.850 34.231 -0.382 RESID 25 (R): H 8.570 8.570 8.306 0.264 RESID 26 (W): N 122.480 122.480 125.051 -2.571 RESID 26 (W): HA 4.840 4.840 5.055 -0.215 RESID 26 (W): CA 56.790 56.790 55.822 0.969 RESID 26 (W): CB 31.460 31.460 30.800 0.660 RESID 26 (W): H 7.960 7.960 7.462 0.498 RESID 27 (T): N 119.820 119.820 122.274 -2.454 RESID 27 (T): HA 4.750 4.750 4.347 0.403 RESID 27 (T): CA 60.690 60.690 61.934 -1.244 RESID 27 (T): CB 68.460 68.460 68.488 -0.028 RESID 27 (T): H 9.780 9.780 8.647 1.133 RESID 28 (P): HA 4.470 4.470 4.477 -0.007 RESID 28 (P): CA 63.260 63.260 63.211 0.049 RESID 28 (P): CB 31.980 31.980 32.177 -0.197 RESID 29 (L): N 124.220 124.220 121.208 3.012 RESID 29 (L): HA 4.490 4.490 4.489 0.001 RESID 29 (L): CA 54.150 54.150 54.309 -0.159 RESID 29 (L): CB 43.040 43.040 42.793 0.247 RESID 29 (L): H 8.570 8.570 8.154 0.416 RESID 30 (N): N 119.950 119.950 123.042 -3.092 RESID 30 (N): HA 4.700 4.700 4.369 0.331 RESID 30 (N): CA 53.570 53.570 55.608 -2.038 RESID 30 (N): CB 38.340 38.340 38.425 -0.085 RESID 30 (N): H 8.630 8.630 9.132 -0.502 RESID 31 (S): N 114.290 114.290 113.599 0.691 RESID 31 (S): HA 4.560 4.560 4.495 0.065 RESID 31 (S): CA 57.500 57.500 58.940 -1.440 RESID 31 (S): CB 63.480 63.480 63.591 -0.111 RESID 31 (S): H 8.090 8.090 8.297 -0.207 RESID 32 (S): HA 4.560 4.560 4.305 0.255 RESID 32 (S): CA 58.140 58.140 59.304 -1.164 RESID 32 (S): CB 63.730 63.730 63.477 0.253 RESID 33 (T): N 114.160 114.160 119.368 -5.208 RESID 33 (T): HA 4.300 4.300 4.213 0.087 RESID 33 (T): CA 63.620 63.620 63.476 0.144 RESID 33 (T): CB 69.530 69.530 69.514 0.016 RESID 33 (T): H 8.000 8.000 8.069 -0.069 RESID 34 (I): N 121.090 121.090 125.243 -4.153 RESID 34 (I): HA 4.300 4.300 4.234 0.066 RESID 34 (I): CA 61.920 61.920 60.792 1.128 RESID 34 (I): CB 38.080 38.080 35.673 2.406 RESID 34 (I): H 7.980 7.980 8.406 -0.426 RESID 35 (I): N 126.230 126.230 120.501 5.729 RESID 35 (I): HA 4.220 4.220 4.465 -0.245 RESID 35 (I): CA 61.720 61.720 60.001 1.719 RESID 35 (I): CB 38.790 38.790 41.527 -2.737 RESID 35 (I): H 8.810 8.810 7.688 1.122 RESID 36 (G): CA 45.520 45.520 45.764 -0.244 RESID 37 (Y): N 120.400 120.400 121.718 -1.318 RESID 37 (Y): HA 5.070 5.070 4.898 0.172 RESID 37 (Y): CA 57.930 57.930 55.107 2.823 RESID 37 (Y): CB 38.950 38.950 40.220 -1.270 RESID 37 (Y): H 7.340 7.340 7.432 -0.092 RESID 38 (R): HA 5.150 5.150 4.709 0.441 RESID 38 (R): CA 54.450 54.450 54.186 0.264 RESID 38 (R): CB 31.530 31.530 32.928 -1.398 RESID 39 (I): N 129.570 129.570 125.177 4.393 RESID 39 (I): HA 5.060 5.060 4.484 0.576 RESID 39 (I): CA 60.030 60.030 60.627 -0.597 RESID 39 (I): CB 40.780 40.780 38.664 2.115 RESID 39 (I): H 9.040 9.040 8.112 0.928 RESID 40 (T): N 120.430 120.430 123.595 -3.165 RESID 40 (T): HA 5.210 5.210 4.564 0.646 RESID 40 (T): CA 61.130 61.130 61.923 -0.793 RESID 40 (T): CB 71.090 71.090 69.897 1.193 RESID 40 (T): H 8.880 8.880 8.128 0.752 RESID 41 (V): HA 5.030 5.030 4.493 0.537 RESID 41 (V): CA 61.280 61.280 59.757 1.523 RESID 41 (V): CB 33.800 33.800 33.959 -0.159 RESID 41 (V): H 8.820 8.820 8.545 0.275 RESID 42 (V): N 127.670 127.670 127.290 0.380 RESID 42 (V): HA 4.650 4.650 4.338 0.312 RESID 42 (V): CA 60.320 60.320 60.289 0.031 RESID 42 (V): CB 35.800 35.800 36.289 -0.489 RESID 42 (V): H 9.100 9.100 9.162 -0.062 RESID 43 (A): N 131.340 131.340 129.252 2.088 RESID 43 (A): HA 4.410 4.410 3.825 0.585 RESID 43 (A): CA 52.420 52.420 50.505 1.915 RESID 43 (A): CB 18.750 18.750 19.377 -0.627 RESID 43 (A): H 9.420 9.420 8.474 0.946 RESID 44 (A): N 126.040 126.040 126.987 -0.947 RESID 44 (A): HA 4.120 4.120 4.282 -0.162 RESID 44 (A): CA 53.790 53.790 53.218 0.573 RESID 44 (A): CB 18.680 18.680 19.417 -0.737 RESID 44 (A): H 8.260 8.260 8.187 0.073 RESID 45 (G): CA 45.620 45.620 45.033 0.586 RESID 45 (G): H 8.700 8.700 8.068 0.632 RESID 46 (E): N 119.650 119.650 118.373 1.277 RESID 46 (E): HA 4.470 4.470 4.466 0.004 RESID 46 (E): CA 55.870 55.870 55.240 0.630 RESID 46 (E): CB 30.520 30.520 32.173 -1.653 RESID 46 (E): H 8.110 8.110 7.203 0.907 RESID 47 (G): N 107.160 107.160 109.871 -2.711 RESID 47 (G): CA 45.910 45.910 45.919 -0.008 RESID 47 (G): H 8.400 8.400 8.674 -0.274 RESID 48 (I): N 120.010 120.010 121.365 -1.355 RESID 48 (I): HA 4.620 4.620 4.357 0.263 RESID 48 (I): CA 58.500 58.500 57.982 0.518 RESID 48 (I): CB 39.400 39.400 41.235 -1.835 RESID 48 (I): H 7.440 7.440 7.520 -0.080 RESID 49 (P): HA 4.530 4.530 4.590 -0.060 RESID 49 (P): CA 63.590 63.590 62.140 1.450 RESID 49 (P): CB 31.880 31.880 32.221 -0.341 RESID 50 (I): N 122.120 122.120 119.444 2.676 RESID 50 (I): HA 4.150 4.150 3.982 0.168 RESID 50 (I): CA 63.310 63.310 61.366 1.944 RESID 50 (I): CB 38.020 38.020 38.881 -0.861 RESID 50 (I): H 8.720 8.720 7.963 0.757 RESID 51 (F): HA 4.770 4.770 4.529 0.241 RESID 51 (F): CA 57.900 57.900 57.877 0.023 RESID 51 (F): CB 41.870 41.870 39.566 2.304 RESID 52 (E): HA 5.350 5.350 4.279 1.071 RESID 52 (E): CA 55.140 55.140 55.471 -0.331 RESID 52 (E): CB 32.030 32.030 30.381 1.649 RESID 53 (D): N 122.750 122.750 122.379 0.371 RESID 53 (D): HA 5.000 5.000 4.877 0.123 RESID 53 (D): CA 52.950 52.950 53.254 -0.304 RESID 53 (D): CB 44.770 44.770 43.787 0.983 RESID 53 (D): H 8.850 8.850 7.980 0.870 RESID 54 (F): N 121.100 121.100 119.498 1.602 RESID 54 (F): HA 5.380 5.380 4.854 0.526 RESID 54 (F): CA 56.180 56.180 57.003 -0.823 RESID 54 (F): CB 42.110 42.110 40.734 1.376 RESID 54 (F): H 8.770 8.770 8.585 0.185 RESID 55 (V): N 125.760 125.760 123.684 2.076 RESID 55 (V): HA 4.320 4.320 4.248 0.072 RESID 55 (V): CA 59.140 59.140 59.384 -0.244 RESID 55 (V): CB 34.940 34.940 35.707 -0.767 RESID 55 (V): H 8.290 8.290 7.808 0.482 RESID 56 (D): N 127.100 127.100 126.650 0.450 RESID 56 (D): HA 4.560 4.560 4.419 0.141 RESID 56 (D): CA 54.980 54.980 54.665 0.315 RESID 56 (D): CB 42.730 42.730 41.626 1.104 RESID 56 (D): H 8.460 8.460 8.451 0.009 RESID 57 (S): N 119.630 119.630 116.729 2.901 RESID 57 (S): HA 4.330 4.330 4.383 -0.053 RESID 57 (S): CA 60.630 60.630 61.582 -0.952 RESID 57 (S): CB 62.680 62.680 63.457 -0.777 RESID 57 (S): H 8.260 8.260 8.639 -0.379 RESID 58 (S): N 117.030 117.030 116.292 0.738 RESID 58 (S): HA 4.400 4.400 4.187 0.213 RESID 58 (S): CA 60.430 60.430 61.080 -0.650 RESID 58 (S): CB 63.700 63.700 62.831 0.869 RESID 58 (S): H 9.080 9.080 8.278 0.802 RESID 59 (V): N 119.350 119.350 118.324 1.026 RESID 59 (V): HA 3.790 3.790 3.616 0.174 RESID 59 (V): CA 65.670 65.670 64.608 1.062 RESID 59 (V): CB 32.400 32.400 31.699 0.701 RESID 59 (V): H 7.570 7.570 7.328 0.242 RESID 60 (G): N 104.070 104.070 107.278 -3.208 RESID 60 (G): CA 44.430 44.430 46.170 -1.740 RESID 60 (G): H 6.120 6.120 7.803 -1.683 RESID 61 (Y): N 117.690 117.690 119.152 -1.462 RESID 61 (Y): HA 5.030 5.030 5.143 -0.113 RESID 61 (Y): CA 56.320 56.320 55.070 1.250 RESID 61 (Y): CB 41.700 41.700 40.535 1.165 RESID 61 (Y): H 6.080 6.080 7.372 -1.292 RESID 62 (Y): N 126.650 126.650 120.089 6.561 RESID 62 (Y): HA 4.440 4.440 4.662 -0.222 RESID 62 (Y): CA 58.560 58.560 57.753 0.807 RESID 62 (Y): CB 43.550 43.550 43.167 0.383 RESID 62 (Y): H 8.440 8.440 8.823 -0.383 RESID 63 (T): N 122.160 122.160 117.894 4.266 RESID 63 (T): HA 4.780 4.780 4.599 0.181 RESID 63 (T): CA 61.610 61.610 60.967 0.643 RESID 63 (T): CB 69.810 69.810 70.046 -0.236 RESID 63 (T): H 7.380 7.380 7.071 0.309 RESID 64 (V): N 127.940 127.940 124.851 3.089 RESID 64 (V): HA 3.660 3.660 4.654 -0.994 RESID 64 (V): CA 61.840 61.840 60.784 1.056 RESID 64 (V): CB 31.840 31.840 32.742 -0.902 RESID 64 (V): H 8.860 8.860 8.214 0.646 RESID 65 (T): N 116.150 116.150 115.960 0.190 RESID 65 (T): HA 4.640 4.640 5.184 -0.544 RESID 65 (T): CA 59.470 59.470 59.233 0.237 RESID 65 (T): CB 71.160 71.160 71.841 -0.681 RESID 65 (T): H 7.290 7.290 8.103 -0.813 RESID 66 (G): N 105.560 105.560 108.841 -3.281 RESID 66 (G): CA 45.860 45.860 44.866 0.994 RESID 66 (G): H 8.450 8.450 8.301 0.149 RESID 67 (L): N 119.080 119.080 121.571 -2.491 RESID 67 (L): HA 4.180 4.180 3.959 0.221 RESID 67 (L): CA 53.380 53.380 52.788 0.592 RESID 67 (L): CB 41.630 41.630 40.623 1.007 RESID 67 (L): H 7.850 7.850 7.356 0.494 RESID 68 (E): N 120.030 120.030 122.564 -2.534 RESID 68 (E): HA 4.920 4.920 4.251 0.669 RESID 68 (E): CA 52.510 52.510 55.541 -3.031 RESID 68 (E): CB 31.040 31.040 28.963 2.077 RESID 68 (E): H 8.500 8.500 8.052 0.448 RESID 69 (P): HA 4.470 4.470 4.443 0.027 RESID 69 (P): CA 62.740 62.740 63.231 -0.491 RESID 69 (P): CB 31.410 31.410 31.945 -0.535 RESID 70 (G): N 106.940 106.940 108.870 -1.930 RESID 70 (G): CA 45.830 45.830 45.586 0.244 RESID 70 (G): H 8.500 8.500 8.809 -0.309 RESID 71 (I): N 120.080 120.080 121.472 -1.392 RESID 71 (I): HA 4.080 4.080 4.220 -0.140 RESID 71 (I): CA 58.710 58.710 59.954 -1.244 RESID 71 (I): CB 40.410 40.410 39.899 0.511 RESID 71 (I): H 7.510 7.510 7.481 0.029 RESID 72 (D): N 124.920 124.920 127.581 -2.661 RESID 72 (D): HA 4.930 4.930 4.623 0.307 RESID 72 (D): CA 54.260 54.260 53.794 0.466 RESID 72 (D): CB 41.120 41.120 41.678 -0.559 RESID 72 (D): H 8.190 8.190 8.531 -0.341 RESID 73 (Y): N 122.440 122.440 124.466 -2.026 RESID 73 (Y): HA 5.070 5.070 4.844 0.226 RESID 73 (Y): CA 57.390 57.390 57.556 -0.166 RESID 73 (Y): CB 40.550 40.550 41.121 -0.571 RESID 73 (Y): H 9.310 9.310 8.587 0.723 RESID 74 (D): N 122.980 122.980 125.171 -2.191 RESID 74 (D): HA 5.220 5.220 4.939 0.281 RESID 74 (D): CA 53.900 53.900 53.954 -0.054 RESID 74 (D): CB 42.120 42.120 41.419 0.701 RESID 74 (D): H 9.290 9.290 9.050 0.240 RESID 75 (I): N 124.270 124.270 121.242 3.028 RESID 75 (I): HA 5.470 5.470 4.940 0.530 RESID 75 (I): CA 58.400 58.400 59.036 -0.636 RESID 75 (I): CB 40.900 40.900 38.742 2.158 RESID 75 (I): H 8.810 8.810 8.283 0.527 RESID 76 (S): N 121.300 121.300 122.165 -0.865 RESID 76 (S): HA 5.800 5.800 4.780 1.020 RESID 76 (S): CA 56.340 56.340 56.712 -0.372 RESID 76 (S): CB 66.180 66.180 64.481 1.700 RESID 76 (S): H 8.760 8.760 8.195 0.565 RESID 77 (V): N 124.740 124.740 127.848 -3.108 RESID 77 (V): HA 4.760 4.760 4.051 0.709 RESID 77 (V): CA 61.190 61.190 61.683 -0.493 RESID 77 (V): CB 33.270 33.270 31.728 1.542 RESID 77 (V): H 9.420 9.420 8.611 0.809 RESID 78 (I): N 126.300 126.300 128.632 -2.332 RESID 78 (I): HA 4.710 4.710 4.117 0.593 RESID 78 (I): CA 61.160 61.160 61.196 -0.036 RESID 78 (I): CB 41.050 41.050 38.711 2.339 RESID 78 (I): H 9.370 9.370 7.846 1.524 RESID 79 (T): N 122.350 122.350 118.400 3.950 RESID 79 (T): HA 4.280 4.280 4.382 -0.102 RESID 79 (T): CA 64.260 64.260 60.979 3.281 RESID 79 (T): CB 69.130 69.130 69.600 -0.470 RESID 79 (T): H 8.550 8.550 8.222 0.328 RESID 80 (L): N 128.900 128.900 129.870 -0.970 RESID 80 (L): HA 4.730 4.730 4.660 0.070 RESID 80 (L): CA 54.060 54.060 54.615 -0.555 RESID 80 (L): CB 41.470 41.470 43.541 -2.071 RESID 80 (L): H 8.660 8.660 8.703 -0.043 RESID 81 (I): N 121.640 121.640 118.790 2.850 RESID 81 (I): HA 4.870 4.870 4.578 0.292 RESID 81 (I): CA 59.300 59.300 60.269 -0.969 RESID 81 (I): CB 40.510 40.510 41.454 -0.944 RESID 81 (I): H 8.350 8.350 7.821 0.529 RESID 82 (N): N 123.240 123.240 122.581 0.659 RESID 82 (N): HA 4.640 4.640 4.667 -0.027 RESID 82 (N): CA 53.450 53.450 54.714 -1.264 RESID 82 (N): CB 38.940 38.940 39.059 -0.119 RESID 82 (N): H 8.820 8.820 9.022 -0.202 RESID 83 (G): N 112.680 112.680 107.509 5.171 RESID 83 (G): CA 45.420 45.420 44.638 0.782 RESID 83 (G): H 8.630 8.630 8.438 0.192 RESID 84 (G): N 108.560 108.560 110.432 -1.872 RESID 84 (G): CA 45.190 45.190 45.372 -0.182 RESID 84 (G): H 8.280 8.280 8.149 0.131 RESID 85 (E): N 120.690 120.690 123.289 -2.599 RESID 85 (E): HA 4.320 4.320 4.456 -0.136 RESID 85 (E): CA 56.480 56.480 55.761 0.719 RESID 85 (E): CB 30.480 30.480 31.127 -0.646 RESID 85 (E): H 8.460 8.460 8.390 0.070 RESID 86 (S): N 116.860 116.860 118.995 -2.135 RESID 86 (S): HA 4.430 4.430 4.426 0.004 RESID 86 (S): CA 57.920 57.920 58.581 -0.661 RESID 86 (S): CB 63.720 63.720 63.792 -0.072 RESID 86 (S): H 8.350 8.350 8.471 -0.121 RESID 87 (A): N 126.890 126.890 127.010 -0.120 RESID 87 (A): HA 4.580 4.580 4.920 -0.340 RESID 87 (A): CA 50.450 50.450 50.468 -0.017 RESID 87 (A): CB 18.110 18.110 19.319 -1.209 RESID 87 (A): H 8.240 8.240 8.501 -0.261 RESID 88 (P): HA 4.470 4.470 4.619 -0.149 RESID 88 (P): CA 62.960 62.960 62.820 0.140 RESID 88 (P): CB 31.460 31.460 32.243 -0.783 RESID 89 (T): N 114.280 114.280 111.745 2.535 RESID 89 (T): HA 4.340 4.340 4.623 -0.283 RESID 89 (T): CA 62.320 62.320 61.568 0.752 RESID 89 (T): CB 69.530 69.530 70.556 -1.026 RESID 89 (T): H 8.270 8.270 8.197 0.073 RESID 90 (T): N 116.290 116.290 114.280 2.010 RESID 90 (T): HA 4.330 4.330 4.472 -0.142 RESID 90 (T): CA 61.890 61.890 60.979 0.911 RESID 90 (T): CB 69.500 69.500 69.808 -0.308 RESID 90 (T): H 8.090 8.090 8.212 -0.122 RESID 91 (L): N 124.660 124.660 123.194 1.466 RESID 91 (L): HA 4.410 4.410 4.454 -0.044 RESID 91 (L): CA 55.590 55.590 54.882 0.708 RESID 91 (L): CB 41.600 41.600 42.344 -0.744 RESID 91 (L): H 8.290 8.290 8.362 -0.072 RESID 92 (T): N 115.030 115.030 114.755 0.275 RESID 92 (T): HA 4.300 4.300 4.263 0.037 RESID 92 (T): CA 61.890 61.890 61.882 0.008 RESID 92 (T): CB 69.500 69.500 69.406 0.094 RESID 92 (T): H 8.100 8.100 8.162 -0.062 RESID 93 (Q): N 123.200 123.200 123.534 -0.334 RESID 93 (Q): HA 4.350 4.350 4.387 -0.037 RESID 93 (Q): CA 55.720 55.720 55.592 0.129 RESID 93 (Q): CB 29.050 29.050 29.298 -0.248 RESID 93 (Q): H 8.380 8.380 8.462 -0.082 RESID 94 (Q): N 122.720 122.720 123.468 -0.748 RESID 94 (Q): HA 4.400 4.400 4.322 0.078 RESID 94 (Q): CA 55.780 55.780 55.514 0.266 RESID 94 (Q): CB 29.100 29.100 28.918 0.182 RESID 94 (Q): H 8.480 8.480 8.241 0.239 N HA C CA CB H RESID 5 (E): 3.010 0.238 ----- -0.865 1.702 0.393 RESID 6 (V): 3.322 -0.316 ----- -2.706 -2.566 0.273 RESID 9 (L): -1.912 -0.153 ----- 0.638 -0.024 -0.761 RESID 11 (D): ----- 0.113 ----- -0.002 -3.703 ----- RESID 12 (L): 0.747 0.324 ----- -0.513 0.695 -0.879 RESID 13 (S): 1.276 -0.219 ----- -0.009 -0.230 0.934 RESID 14 (F): 0.605 0.168 ----- 0.433 -2.133 -0.246 RESID 15 (V): 2.829 0.145 ----- -1.784 1.027 0.457 RESID 16 (D): -3.852 -0.103 ----- -0.593 -1.385 -0.271 RESID 17 (I): -1.126 0.204 ----- 0.471 -0.689 0.163 RESID 18 (T): 0.514 0.349 ----- -0.068 0.046 0.501 RESID 19 (D): -6.847 -0.046 ----- -1.065 0.291 -0.107 RESID 20 (S): -5.289 -0.025 ----- -0.502 1.778 0.153 RESID 21 (S): 0.798 0.071 ----- -1.047 0.721 -0.110 RESID 22 (I): -3.759 -0.259 ----- 1.398 0.620 0.221 RESID 23 (G): 0.200 ----- ----- 0.272 ----- -0.176 RESID 24 (L): -3.197 0.468 ----- -1.392 0.636 0.840 RESID 25 (R): -5.168 0.338 ----- -1.200 -0.382 0.264 RESID 26 (W): -2.571 -0.215 ----- 0.969 0.660 0.498 RESID 27 (T): -2.454 0.403 ----- -1.244 -0.028 1.133 RESID 28 (P): ----- -0.007 ----- 0.049 -0.197 ----- RESID 29 (L): 3.012 0.001 ----- -0.159 0.247 0.416 RESID 30 (N): -3.092 0.331 ----- -2.038 -0.085 -0.502 RESID 31 (S): 0.691 0.065 ----- -1.440 -0.111 -0.207 RESID 32 (S): ----- 0.255 ----- -1.164 0.253 ----- RESID 33 (T): -5.208 0.087 ----- 0.144 0.016 -0.069 RESID 34 (I): -4.153 0.066 ----- 1.128 2.406 -0.426 RESID 35 (I): 5.729 -0.245 ----- 1.719 -2.737 1.122 RESID 36 (G): ----- ----- ----- -0.244 ----- ----- RESID 37 (Y): -1.318 0.172 ----- 2.823 -1.270 -0.092 RESID 38 (R): ----- 0.441 ----- 0.264 -1.398 ----- RESID 39 (I): 4.393 0.576 ----- -0.597 2.115 0.928 RESID 40 (T): -3.165 0.646 ----- -0.793 1.193 0.752 RESID 41 (V): ----- 0.537 ----- 1.523 -0.159 0.275 RESID 42 (V): 0.380 0.312 ----- 0.031 -0.489 -0.062 RESID 43 (A): 2.088 0.585 ----- 1.915 -0.627 0.946 RESID 44 (A): -0.947 -0.162 ----- 0.573 -0.737 0.073 RESID 45 (G): ----- ----- ----- 0.586 ----- 0.632 RESID 46 (E): 1.277 0.004 ----- 0.630 -1.653 0.907 RESID 47 (G): -2.711 ----- ----- -0.008 ----- -0.274 RESID 48 (I): -1.355 0.263 ----- 0.518 -1.835 -0.080 RESID 49 (P): ----- -0.060 ----- 1.450 -0.341 ----- RESID 50 (I): 2.676 0.168 ----- 1.944 -0.861 0.757 RESID 51 (F): ----- 0.241 ----- 0.023 2.304 ----- RESID 52 (E): ----- 1.071 ----- -0.331 1.649 ----- RESID 53 (D): 0.371 0.123 ----- -0.304 0.983 0.870 RESID 54 (F): 1.602 0.526 ----- -0.823 1.376 0.185 RESID 55 (V): 2.076 0.072 ----- -0.244 -0.767 0.482 RESID 56 (D): 0.450 0.141 ----- 0.315 1.104 0.009 RESID 57 (S): 2.901 -0.053 ----- -0.952 -0.777 -0.379 RESID 58 (S): 0.738 0.213 ----- -0.650 0.869 0.802 RESID 59 (V): 1.026 0.174 ----- 1.062 0.701 0.242 RESID 60 (G): -3.208 ----- ----- -1.740 ----- -1.683 RESID 61 (Y): -1.462 -0.113 ----- 1.250 1.165 -1.292 RESID 62 (Y): 6.561 -0.222 ----- 0.807 0.383 -0.383 RESID 63 (T): 4.266 0.181 ----- 0.643 -0.236 0.309 RESID 64 (V): 3.089 -0.994 ----- 1.056 -0.902 0.646 RESID 65 (T): 0.190 -0.544 ----- 0.237 -0.681 -0.813 RESID 66 (G): -3.281 ----- ----- 0.994 ----- 0.149 RESID 67 (L): -2.491 0.221 ----- 0.592 1.007 0.494 RESID 68 (E): -2.534 0.669 ----- -3.031 2.077 0.448 RESID 69 (P): ----- 0.027 ----- -0.491 -0.535 ----- RESID 70 (G): -1.930 ----- ----- 0.244 ----- -0.309 RESID 71 (I): -1.392 -0.140 ----- -1.244 0.511 0.029 RESID 72 (D): -2.661 0.307 ----- 0.466 -0.559 -0.341 RESID 73 (Y): -2.026 0.226 ----- -0.166 -0.571 0.723 RESID 74 (D): -2.191 0.281 ----- -0.054 0.701 0.240 RESID 75 (I): 3.028 0.530 ----- -0.636 2.158 0.527 RESID 76 (S): -0.865 1.020 ----- -0.372 1.700 0.565 RESID 77 (V): -3.108 0.709 ----- -0.493 1.542 0.809 RESID 78 (I): -2.332 0.593 ----- -0.036 2.339 1.524 RESID 79 (T): 3.950 -0.102 ----- 3.281 -0.470 0.328 RESID 80 (L): -0.970 0.070 ----- -0.555 -2.071 -0.043 RESID 81 (I): 2.850 0.292 ----- -0.969 -0.944 0.529 RESID 82 (N): 0.659 -0.027 ----- -1.264 -0.119 -0.202 RESID 83 (G): 5.171 ----- ----- 0.782 ----- 0.192 RESID 84 (G): -1.872 ----- ----- -0.182 ----- 0.131 RESID 85 (E): -2.599 -0.136 ----- 0.719 -0.646 0.070 RESID 86 (S): -2.135 0.004 ----- -0.661 -0.072 -0.121 RESID 87 (A): -0.120 -0.340 ----- -0.017 -1.209 -0.261 RESID 88 (P): ----- -0.149 ----- 0.140 -0.783 ----- RESID 89 (T): 2.535 -0.283 ----- 0.752 -1.026 0.073 RESID 90 (T): 2.010 -0.142 ----- 0.911 -0.308 -0.122 RESID 91 (L): 1.466 -0.044 ----- 0.708 -0.744 -0.072 RESID 92 (T): 0.275 0.037 ----- 0.008 0.094 -0.062 RESID 93 (Q): -0.334 -0.037 ----- 0.129 -0.248 -0.082 RESID 94 (Q): -0.748 0.078 ----- 0.266 0.182 0.239 DATA CS_STAT_INFO N RMS: 2.808 ppm Count: 75 Average Difference: 0.235 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 94 Average Difference: -0.109 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 88 Average Difference: -0.001 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 79 Average Difference: -0.014 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 77 Average Difference: -0.167 +/- 0.547 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.556 -0.157 RESID 4 (S): CA 58.290 58.290 58.442 -0.152 RESID 4 (S): CB 63.790 63.790 64.994 -1.204 RESID 5 (E): N 121.960 121.960 122.564 -0.604 RESID 5 (E): HA 4.410 4.410 4.646 -0.236 RESID 5 (E): CA 55.610 55.610 56.536 -0.926 RESID 5 (E): CB 31.950 31.950 31.152 0.798 RESID 5 (E): H 8.450 8.450 8.218 0.232 RESID 6 (V): N 122.170 122.170 125.902 -3.732 RESID 6 (V): HA 4.070 4.070 4.490 -0.420 RESID 6 (V): CA 56.380 56.380 60.116 -3.736 RESID 6 (V): CB 29.500 29.500 32.755 -3.255 RESID 6 (V): H 8.260 8.260 8.400 -0.140 RESID 9 (L): N 123.830 123.830 122.301 1.529 RESID 9 (L): HA 4.490 4.490 4.638 -0.148 RESID 9 (L): CA 54.820 54.820 54.282 0.538 RESID 9 (L): CB 41.930 41.930 42.641 -0.711 RESID 9 (L): H 7.770 7.770 7.724 0.046 RESID 11 (D): HA 4.730 4.730 4.685 0.045 RESID 11 (D): CA 53.060 53.060 53.120 -0.059 RESID 11 (D): CB 38.110 38.110 42.187 -4.077 RESID 12 (L): N 122.730 122.730 122.261 0.469 RESID 12 (L): HA 4.660 4.660 4.303 0.357 RESID 12 (L): CA 55.130 55.130 55.680 -0.550 RESID 12 (L): CB 43.390 43.390 42.832 0.558 RESID 12 (L): H 7.420 7.420 8.447 -1.027 RESID 13 (S): N 120.760 120.760 119.436 1.324 RESID 13 (S): HA 4.270 4.270 4.771 -0.501 RESID 13 (S): CA 56.880 56.880 57.148 -0.268 RESID 13 (S): CB 65.890 65.890 65.984 -0.094 RESID 13 (S): H 9.020 9.020 8.200 0.820 RESID 14 (F): N 119.920 119.920 119.900 0.020 RESID 14 (F): HA 5.510 5.510 4.925 0.585 RESID 14 (F): CA 56.760 56.760 56.680 0.080 RESID 14 (F): CB 39.930 39.930 41.261 -1.331 RESID 14 (F): H 8.370 8.370 8.778 -0.408 RESID 15 (V): N 117.820 117.820 117.376 0.444 RESID 15 (V): HA 4.680 4.680 4.580 0.100 RESID 15 (V): CA 58.880 58.880 60.329 -1.449 RESID 15 (V): CB 36.900 36.900 35.581 1.319 RESID 15 (V): H 9.100 9.100 8.472 0.628 RESID 16 (D): N 116.850 116.850 118.699 -1.849 RESID 16 (D): HA 4.190 4.190 4.280 -0.090 RESID 16 (D): CA 54.550 54.550 55.568 -1.018 RESID 16 (D): CB 38.920 38.920 39.615 -0.695 RESID 16 (D): H 8.520 8.520 8.828 -0.308 RESID 17 (I): N 118.600 118.600 118.919 -0.319 RESID 17 (I): HA 4.150 4.150 3.907 0.243 RESID 17 (I): CA 63.190 63.190 63.156 0.034 RESID 17 (I): CB 37.770 37.770 38.482 -0.712 RESID 17 (I): H 8.150 8.150 7.959 0.191 RESID 18 (T): N 122.160 122.160 121.406 0.754 RESID 18 (T): HA 4.910 4.910 4.587 0.323 RESID 18 (T): CA 60.570 60.570 61.563 -0.993 RESID 18 (T): CB 70.600 70.600 70.261 0.339 RESID 18 (T): H 8.740 8.740 7.854 0.886 RESID 19 (D): N 115.600 115.600 120.362 -4.762 RESID 19 (D): HA 4.480 4.480 4.620 -0.140 RESID 19 (D): CA 54.880 54.880 55.680 -0.800 RESID 19 (D): CB 40.430 40.430 40.736 -0.306 RESID 19 (D): H 8.450 8.450 8.357 0.093 RESID 20 (S): N 108.500 108.500 113.425 -4.925 RESID 20 (S): HA 4.620 4.620 4.740 -0.120 RESID 20 (S): CA 57.660 57.660 58.119 -0.459 RESID 20 (S): CB 66.090 66.090 63.633 2.457 RESID 20 (S): H 8.120 8.120 7.953 0.167 RESID 21 (S): N 116.590 116.590 115.822 0.768 RESID 21 (S): HA 5.230 5.230 5.190 0.040 RESID 21 (S): CA 56.730 56.730 57.751 -1.021 RESID 21 (S): CB 66.730 66.730 66.769 -0.039 RESID 21 (S): H 7.530 7.530 7.597 -0.067 RESID 22 (I): N 113.850 113.850 115.486 -1.636 RESID 22 (I): HA 4.490 4.490 4.889 -0.399 RESID 22 (I): CA 60.320 60.320 59.311 1.009 RESID 22 (I): CB 42.650 42.650 42.270 0.380 RESID 22 (I): H 8.210 8.210 7.893 0.317 RESID 23 (G): N 112.950 112.950 111.507 1.443 RESID 23 (G): CA 44.110 44.110 43.971 0.139 RESID 23 (G): H 8.300 8.300 8.500 -0.200 RESID 24 (L): N 123.740 123.740 125.779 -2.039 RESID 24 (L): HA 4.820 4.820 4.187 0.633 RESID 24 (L): CA 53.930 53.930 55.150 -1.220 RESID 24 (L): CB 42.470 42.470 42.192 0.278 RESID 24 (L): H 8.820 8.820 7.681 1.139 RESID 25 (R): N 119.980 119.980 124.319 -4.339 RESID 25 (R): HA 4.890 4.890 4.428 0.462 RESID 25 (R): CA 54.040 54.040 54.874 -0.834 RESID 25 (R): CB 33.850 33.850 34.348 -0.498 RESID 25 (R): H 8.570 8.570 7.860 0.710 RESID 26 (W): N 122.480 122.480 124.089 -1.609 RESID 26 (W): HA 4.840 4.840 5.045 -0.205 RESID 26 (W): CA 56.790 56.790 56.145 0.645 RESID 26 (W): CB 31.460 31.460 31.151 0.309 RESID 26 (W): H 7.960 7.960 7.758 0.202 RESID 27 (T): N 119.820 119.820 117.278 2.542 RESID 27 (T): HA 4.750 4.750 4.728 0.022 RESID 27 (T): CA 60.690 60.690 59.349 1.341 RESID 27 (T): CB 68.460 68.460 68.937 -0.477 RESID 27 (T): H 9.780 9.780 8.244 1.536 RESID 28 (P): HA 4.470 4.470 4.426 0.044 RESID 28 (P): CA 63.260 63.260 63.342 -0.082 RESID 28 (P): CB 31.980 31.980 32.242 -0.262 RESID 29 (L): N 124.220 124.220 122.816 1.404 RESID 29 (L): HA 4.490 4.490 4.406 0.084 RESID 29 (L): CA 54.150 54.150 54.932 -0.782 RESID 29 (L): CB 43.040 43.040 42.167 0.873 RESID 29 (L): H 8.570 8.570 8.312 0.258 RESID 30 (N): N 119.950 119.950 120.939 -0.989 RESID 30 (N): HA 4.700 4.700 4.430 0.270 RESID 30 (N): CA 53.570 53.570 55.413 -1.843 RESID 30 (N): CB 38.340 38.340 38.351 -0.011 RESID 30 (N): H 8.630 8.630 8.924 -0.294 RESID 31 (S): N 114.290 114.290 113.559 0.731 RESID 31 (S): HA 4.560 4.560 4.374 0.186 RESID 31 (S): CA 57.500 57.500 60.663 -3.163 RESID 31 (S): CB 63.480 63.480 63.490 -0.010 RESID 31 (S): H 8.090 8.090 8.401 -0.311 RESID 32 (S): HA 4.560 4.560 4.507 0.053 RESID 32 (S): CA 58.140 58.140 58.972 -0.832 RESID 32 (S): CB 63.730 63.730 64.075 -0.345 RESID 33 (T): N 114.160 114.160 118.783 -4.623 RESID 33 (T): HA 4.300 4.300 4.215 0.085 RESID 33 (T): CA 63.620 63.620 62.793 0.827 RESID 33 (T): CB 69.530 69.530 69.396 0.134 RESID 33 (T): H 8.000 8.000 8.216 -0.216 RESID 34 (I): N 121.090 121.090 125.198 -4.108 RESID 34 (I): HA 4.300 4.300 4.154 0.146 RESID 34 (I): CA 61.920 61.920 59.861 2.059 RESID 34 (I): CB 38.080 38.080 35.812 2.268 RESID 34 (I): H 7.980 7.980 8.481 -0.501 RESID 35 (I): N 126.230 126.230 121.107 5.123 RESID 35 (I): HA 4.220 4.220 4.347 -0.127 RESID 35 (I): CA 61.720 61.720 59.228 2.492 RESID 35 (I): CB 38.790 38.790 41.597 -2.807 RESID 35 (I): H 8.810 8.810 7.285 1.525 RESID 36 (G): CA 45.520 45.520 45.710 -0.190 RESID 37 (Y): N 120.400 120.400 124.996 -4.596 RESID 37 (Y): HA 5.070 5.070 4.559 0.511 RESID 37 (Y): CA 57.930 57.930 57.849 0.081 RESID 37 (Y): CB 38.950 38.950 40.766 -1.816 RESID 37 (Y): H 7.340 7.340 8.256 -0.916 RESID 38 (R): HA 5.150 5.150 4.934 0.216 RESID 38 (R): CA 54.450 54.450 54.460 -0.010 RESID 38 (R): CB 31.530 31.530 33.240 -1.710 RESID 39 (I): N 129.570 129.570 124.217 5.353 RESID 39 (I): HA 5.060 5.060 4.497 0.563 RESID 39 (I): CA 60.030 60.030 60.057 -0.027 RESID 39 (I): CB 40.780 40.780 38.590 2.190 RESID 39 (I): H 9.040 9.040 8.154 0.886 RESID 40 (T): N 120.430 120.430 123.086 -2.656 RESID 40 (T): HA 5.210 5.210 4.542 0.668 RESID 40 (T): CA 61.130 61.130 61.910 -0.780 RESID 40 (T): CB 71.090 71.090 70.252 0.837 RESID 40 (T): H 8.880 8.880 7.967 0.913 RESID 41 (V): HA 5.030 5.030 4.534 0.496 RESID 41 (V): CA 61.280 61.280 60.146 1.134 RESID 41 (V): CB 33.800 33.800 34.420 -0.620 RESID 41 (V): H 8.820 8.820 8.559 0.261 RESID 42 (V): N 127.670 127.670 126.306 1.364 RESID 42 (V): HA 4.650 4.650 4.353 0.297 RESID 42 (V): CA 60.320 60.320 60.290 0.030 RESID 42 (V): CB 35.800 35.800 36.371 -0.571 RESID 42 (V): H 9.100 9.100 9.190 -0.090 RESID 43 (A): N 131.340 131.340 128.282 3.058 RESID 43 (A): HA 4.410 4.410 4.135 0.275 RESID 43 (A): CA 52.420 52.420 50.951 1.469 RESID 43 (A): CB 18.750 18.750 20.157 -1.407 RESID 43 (A): H 9.420 9.420 8.477 0.943 RESID 44 (A): N 126.040 126.040 125.220 0.820 RESID 44 (A): HA 4.120 4.120 4.256 -0.136 RESID 44 (A): CA 53.790 53.790 53.476 0.314 RESID 44 (A): CB 18.680 18.680 19.784 -1.104 RESID 44 (A): H 8.260 8.260 7.797 0.463 RESID 45 (G): CA 45.620 45.620 45.396 0.224 RESID 45 (G): H 8.700 8.700 8.112 0.588 RESID 46 (E): N 119.650 119.650 119.715 -0.065 RESID 46 (E): HA 4.470 4.470 4.400 0.070 RESID 46 (E): CA 55.870 55.870 55.237 0.632 RESID 46 (E): CB 30.520 30.520 30.087 0.433 RESID 46 (E): H 8.110 8.110 7.511 0.599 RESID 47 (G): N 107.160 107.160 111.760 -4.600 RESID 47 (G): CA 45.910 45.910 45.961 -0.051 RESID 47 (G): H 8.400 8.400 8.659 -0.259 RESID 48 (I): N 120.010 120.010 121.989 -1.979 RESID 48 (I): HA 4.620 4.620 4.290 0.330 RESID 48 (I): CA 58.500 58.500 58.311 0.189 RESID 48 (I): CB 39.400 39.400 39.603 -0.203 RESID 48 (I): H 7.440 7.440 7.387 0.053 RESID 49 (P): HA 4.530 4.530 4.564 -0.034 RESID 49 (P): CA 63.590 63.590 61.848 1.742 RESID 49 (P): CB 31.880 31.880 32.324 -0.444 RESID 50 (I): N 122.120 122.120 120.145 1.975 RESID 50 (I): HA 4.150 4.150 3.928 0.222 RESID 50 (I): CA 63.310 63.310 61.012 2.298 RESID 50 (I): CB 38.020 38.020 38.480 -0.460 RESID 50 (I): H 8.720 8.720 7.955 0.765 RESID 51 (F): HA 4.770 4.770 4.386 0.384 RESID 51 (F): CA 57.900 57.900 58.459 -0.559 RESID 51 (F): CB 41.870 41.870 39.213 2.657 RESID 52 (E): HA 5.350 5.350 4.194 1.156 RESID 52 (E): CA 55.140 55.140 56.070 -0.930 RESID 52 (E): CB 32.030 32.030 31.101 0.929 RESID 53 (D): N 122.750 122.750 118.425 4.325 RESID 53 (D): HA 5.000 5.000 4.701 0.299 RESID 53 (D): CA 52.950 52.950 53.156 -0.206 RESID 53 (D): CB 44.770 44.770 44.380 0.390 RESID 53 (D): H 8.850 8.850 7.573 1.277 RESID 54 (F): N 121.100 121.100 118.738 2.362 RESID 54 (F): HA 5.380 5.380 5.489 -0.109 RESID 54 (F): CA 56.180 56.180 56.188 -0.008 RESID 54 (F): CB 42.110 42.110 41.359 0.751 RESID 54 (F): H 8.770 8.770 8.616 0.154 RESID 55 (V): N 125.760 125.760 124.035 1.725 RESID 55 (V): HA 4.320 4.320 4.537 -0.217 RESID 55 (V): CA 59.140 59.140 59.280 -0.140 RESID 55 (V): CB 34.940 34.940 36.227 -1.287 RESID 55 (V): H 8.290 8.290 8.497 -0.207 RESID 56 (D): N 127.100 127.100 128.114 -1.014 RESID 56 (D): HA 4.560 4.560 4.534 0.026 RESID 56 (D): CA 54.980 54.980 55.126 -0.146 RESID 56 (D): CB 42.730 42.730 41.745 0.985 RESID 56 (D): H 8.460 8.460 8.719 -0.259 RESID 57 (S): N 119.630 119.630 117.140 2.490 RESID 57 (S): HA 4.330 4.330 4.560 -0.230 RESID 57 (S): CA 60.630 60.630 61.164 -0.534 RESID 57 (S): CB 62.680 62.680 63.354 -0.674 RESID 57 (S): H 8.260 8.260 8.615 -0.355 RESID 58 (S): N 117.030 117.030 115.049 1.981 RESID 58 (S): HA 4.400 4.400 4.316 0.084 RESID 58 (S): CA 60.430 60.430 60.728 -0.298 RESID 58 (S): CB 63.700 63.700 63.028 0.672 RESID 58 (S): H 9.080 9.080 8.418 0.662 RESID 59 (V): N 119.350 119.350 119.567 -0.217 RESID 59 (V): HA 3.790 3.790 3.857 -0.067 RESID 59 (V): CA 65.670 65.670 64.070 1.600 RESID 59 (V): CB 32.400 32.400 32.010 0.390 RESID 59 (V): H 7.570 7.570 7.311 0.259 RESID 60 (G): N 104.070 104.070 104.544 -0.474 RESID 60 (G): CA 44.430 44.430 45.480 -1.050 RESID 60 (G): H 6.120 6.120 7.679 -1.559 RESID 61 (Y): N 117.690 117.690 117.700 -0.010 RESID 61 (Y): HA 5.030 5.030 4.711 0.319 RESID 61 (Y): CA 56.320 56.320 56.197 0.123 RESID 61 (Y): CB 41.700 41.700 41.285 0.415 RESID 61 (Y): H 6.080 6.080 7.237 -1.157 RESID 62 (Y): N 126.650 126.650 125.470 1.180 RESID 62 (Y): HA 4.440 4.440 4.543 -0.103 RESID 62 (Y): CA 58.560 58.560 57.456 1.103 RESID 62 (Y): CB 43.550 43.550 42.697 0.853 RESID 62 (Y): H 8.440 8.440 7.885 0.555 RESID 63 (T): N 122.160 122.160 117.092 5.068 RESID 63 (T): HA 4.780 4.780 4.766 0.014 RESID 63 (T): CA 61.610 61.610 60.833 0.777 RESID 63 (T): CB 69.810 69.810 71.370 -1.560 RESID 63 (T): H 7.380 7.380 6.847 0.533 RESID 64 (V): N 127.940 127.940 121.897 6.043 RESID 64 (V): HA 3.660 3.660 4.593 -0.933 RESID 64 (V): CA 61.840 61.840 60.757 1.083 RESID 64 (V): CB 31.840 31.840 32.271 -0.431 RESID 64 (V): H 8.860 8.860 8.236 0.624 RESID 65 (T): N 116.150 116.150 117.097 -0.947 RESID 65 (T): HA 4.640 4.640 5.017 -0.377 RESID 65 (T): CA 59.470 59.470 59.676 -0.206 RESID 65 (T): CB 71.160 71.160 70.797 0.363 RESID 65 (T): H 7.290 7.290 8.254 -0.964 RESID 66 (G): N 105.560 105.560 110.369 -4.809 RESID 66 (G): CA 45.860 45.860 44.866 0.994 RESID 66 (G): H 8.450 8.450 8.528 -0.078 RESID 67 (L): N 119.080 119.080 120.840 -1.760 RESID 67 (L): HA 4.180 4.180 4.111 0.069 RESID 67 (L): CA 53.380 53.380 52.610 0.770 RESID 67 (L): CB 41.630 41.630 41.533 0.097 RESID 67 (L): H 7.850 7.850 7.623 0.227 RESID 68 (E): N 120.030 120.030 124.774 -4.744 RESID 68 (E): HA 4.920 4.920 4.305 0.615 RESID 68 (E): CA 52.510 52.510 55.286 -2.776 RESID 68 (E): CB 31.040 31.040 29.061 1.979 RESID 68 (E): H 8.500 8.500 8.292 0.208 RESID 69 (P): HA 4.470 4.470 4.473 -0.003 RESID 69 (P): CA 62.740 62.740 63.146 -0.406 RESID 69 (P): CB 31.410 31.410 32.091 -0.681 RESID 70 (G): N 106.940 106.940 109.899 -2.959 RESID 70 (G): CA 45.830 45.830 45.537 0.293 RESID 70 (G): H 8.500 8.500 8.798 -0.298 RESID 71 (I): N 120.080 120.080 120.244 -0.164 RESID 71 (I): HA 4.080 4.080 4.218 -0.138 RESID 71 (I): CA 58.710 58.710 59.967 -1.256 RESID 71 (I): CB 40.410 40.410 40.615 -0.205 RESID 71 (I): H 7.510 7.510 7.561 -0.051 RESID 72 (D): N 124.920 124.920 126.663 -1.743 RESID 72 (D): HA 4.930 4.930 4.639 0.291 RESID 72 (D): CA 54.260 54.260 53.425 0.835 RESID 72 (D): CB 41.120 41.120 41.111 0.009 RESID 72 (D): H 8.190 8.190 8.468 -0.278 RESID 73 (Y): N 122.440 122.440 125.260 -2.820 RESID 73 (Y): HA 5.070 5.070 4.725 0.345 RESID 73 (Y): CA 57.390 57.390 57.826 -0.436 RESID 73 (Y): CB 40.550 40.550 40.274 0.276 RESID 73 (Y): H 9.310 9.310 8.305 1.005 RESID 74 (D): N 122.980 122.980 125.024 -2.044 RESID 74 (D): HA 5.220 5.220 4.906 0.314 RESID 74 (D): CA 53.900 53.900 54.398 -0.497 RESID 74 (D): CB 42.120 42.120 41.777 0.343 RESID 74 (D): H 9.290 9.290 8.873 0.417 RESID 75 (I): N 124.270 124.270 119.973 4.297 RESID 75 (I): HA 5.470 5.470 4.932 0.538 RESID 75 (I): CA 58.400 58.400 58.251 0.149 RESID 75 (I): CB 40.900 40.900 41.157 -0.257 RESID 75 (I): H 8.810 8.810 8.293 0.517 RESID 76 (S): N 121.300 121.300 116.411 4.889 RESID 76 (S): HA 5.800 5.800 4.676 1.124 RESID 76 (S): CA 56.340 56.340 58.011 -1.671 RESID 76 (S): CB 66.180 66.180 65.036 1.144 RESID 76 (S): H 8.760 8.760 8.513 0.247 RESID 77 (V): N 124.740 124.740 125.232 -0.492 RESID 77 (V): HA 4.760 4.760 4.142 0.618 RESID 77 (V): CA 61.190 61.190 61.671 -0.481 RESID 77 (V): CB 33.270 33.270 31.298 1.972 RESID 77 (V): H 9.420 9.420 8.384 1.036 RESID 78 (I): N 126.300 126.300 128.372 -2.072 RESID 78 (I): HA 4.710 4.710 4.300 0.410 RESID 78 (I): CA 61.160 61.160 60.471 0.689 RESID 78 (I): CB 41.050 41.050 39.273 1.777 RESID 78 (I): H 9.370 9.370 8.066 1.304 RESID 79 (T): N 122.350 122.350 121.280 1.070 RESID 79 (T): HA 4.280 4.280 4.421 -0.141 RESID 79 (T): CA 64.260 64.260 61.399 2.861 RESID 79 (T): CB 69.130 69.130 69.637 -0.507 RESID 79 (T): H 8.550 8.550 8.273 0.277 RESID 80 (L): N 128.900 128.900 129.227 -0.327 RESID 80 (L): HA 4.730 4.730 4.702 0.028 RESID 80 (L): CA 54.060 54.060 53.980 0.080 RESID 80 (L): CB 41.470 41.470 43.587 -2.117 RESID 80 (L): H 8.660 8.660 8.943 -0.283 RESID 81 (I): N 121.640 121.640 119.334 2.306 RESID 81 (I): HA 4.870 4.870 4.442 0.428 RESID 81 (I): CA 59.300 59.300 59.946 -0.646 RESID 81 (I): CB 40.510 40.510 41.383 -0.873 RESID 81 (I): H 8.350 8.350 8.020 0.330 RESID 82 (N): N 123.240 123.240 122.683 0.557 RESID 82 (N): HA 4.640 4.640 4.607 0.033 RESID 82 (N): CA 53.450 53.450 54.312 -0.862 RESID 82 (N): CB 38.940 38.940 39.000 -0.060 RESID 82 (N): H 8.820 8.820 8.695 0.125 RESID 83 (G): N 112.680 112.680 105.318 7.362 RESID 83 (G): CA 45.420 45.420 44.558 0.862 RESID 83 (G): H 8.630 8.630 8.114 0.516 RESID 84 (G): N 108.560 108.560 110.560 -2.000 RESID 84 (G): CA 45.190 45.190 43.968 1.222 RESID 84 (G): H 8.280 8.280 8.161 0.119 RESID 85 (E): N 120.690 120.690 120.200 0.490 RESID 85 (E): HA 4.320 4.320 4.411 -0.091 RESID 85 (E): CA 56.480 56.480 56.269 0.211 RESID 85 (E): CB 30.480 30.480 29.804 0.676 RESID 85 (E): H 8.460 8.460 8.551 -0.091 RESID 86 (S): N 116.860 116.860 118.663 -1.803 RESID 86 (S): HA 4.430 4.430 4.513 -0.083 RESID 86 (S): CA 57.920 57.920 58.202 -0.282 RESID 86 (S): CB 63.720 63.720 64.179 -0.459 RESID 86 (S): H 8.350 8.350 8.426 -0.076 RESID 87 (A): N 126.890 126.890 125.384 1.506 RESID 87 (A): HA 4.580 4.580 4.558 0.022 RESID 87 (A): CA 50.450 50.450 50.806 -0.356 RESID 87 (A): CB 18.110 18.110 18.483 -0.372 RESID 87 (A): H 8.240 8.240 8.395 -0.155 RESID 88 (P): HA 4.470 4.470 4.389 0.081 RESID 88 (P): CA 62.960 62.960 63.604 -0.644 RESID 88 (P): CB 31.460 31.460 32.269 -0.809 RESID 89 (T): N 114.280 114.280 112.641 1.639 RESID 89 (T): HA 4.340 4.340 4.604 -0.265 RESID 89 (T): CA 62.320 62.320 60.277 2.043 RESID 89 (T): CB 69.530 69.530 70.656 -1.126 RESID 89 (T): H 8.270 8.270 7.550 0.720 RESID 90 (T): N 116.290 116.290 115.696 0.594 RESID 90 (T): HA 4.330 4.330 4.612 -0.282 RESID 90 (T): CA 61.890 61.890 61.163 0.727 RESID 90 (T): CB 69.500 69.500 70.731 -1.231 RESID 90 (T): H 8.090 8.090 8.059 0.031 RESID 91 (L): N 124.660 124.660 123.816 0.844 RESID 91 (L): HA 4.410 4.410 4.685 -0.275 RESID 91 (L): CA 55.590 55.590 54.694 0.896 RESID 91 (L): CB 41.600 41.600 42.528 -0.928 RESID 91 (L): H 8.290 8.290 8.323 -0.033 RESID 92 (T): N 115.030 115.030 115.959 -0.929 RESID 92 (T): HA 4.300 4.300 4.267 0.033 RESID 92 (T): CA 61.890 61.890 62.081 -0.191 RESID 92 (T): CB 69.500 69.500 69.648 -0.148 RESID 92 (T): H 8.100 8.100 8.201 -0.101 RESID 93 (Q): N 123.200 123.200 122.982 0.218 RESID 93 (Q): HA 4.350 4.350 4.322 0.028 RESID 93 (Q): CA 55.720 55.720 55.139 0.581 RESID 93 (Q): CB 29.050 29.050 29.401 -0.352 RESID 93 (Q): H 8.380 8.380 8.361 0.019 RESID 94 (Q): N 122.720 122.720 120.199 2.521 RESID 94 (Q): HA 4.400 4.400 4.016 0.384 RESID 94 (Q): CA 55.780 55.780 57.071 -1.291 RESID 94 (Q): CB 29.100 29.100 27.689 1.411 RESID 94 (Q): H 8.480 8.480 8.893 -0.413 N HA C CA CB H RESID 5 (E): -0.604 -0.236 ----- -0.926 0.798 0.232 RESID 6 (V): -3.732 -0.420 ----- -3.736 -3.255 -0.140 RESID 9 (L): 1.529 -0.148 ----- 0.538 -0.711 0.046 RESID 11 (D): ----- 0.045 ----- -0.059 -4.077 ----- RESID 12 (L): 0.469 0.357 ----- -0.550 0.558 -1.027 RESID 13 (S): 1.324 -0.501 ----- -0.268 -0.094 0.820 RESID 14 (F): 0.020 0.585 ----- 0.080 -1.331 -0.408 RESID 15 (V): 0.444 0.100 ----- -1.449 1.319 0.628 RESID 16 (D): -1.849 -0.090 ----- -1.018 -0.695 -0.308 RESID 17 (I): -0.319 0.243 ----- 0.034 -0.712 0.191 RESID 18 (T): 0.754 0.323 ----- -0.993 0.339 0.886 RESID 19 (D): -4.762 -0.140 ----- -0.800 -0.306 0.093 RESID 20 (S): -4.925 -0.120 ----- -0.459 2.457 0.167 RESID 21 (S): 0.768 0.040 ----- -1.021 -0.039 -0.067 RESID 22 (I): -1.636 -0.399 ----- 1.009 0.380 0.317 RESID 23 (G): 1.443 ----- ----- 0.139 ----- -0.200 RESID 24 (L): -2.039 0.633 ----- -1.220 0.278 1.139 RESID 25 (R): -4.339 0.462 ----- -0.834 -0.498 0.710 RESID 26 (W): -1.609 -0.205 ----- 0.645 0.309 0.202 RESID 27 (T): 2.542 0.022 ----- 1.341 -0.477 1.536 RESID 28 (P): ----- 0.044 ----- -0.082 -0.262 ----- RESID 29 (L): 1.404 0.084 ----- -0.782 0.873 0.258 RESID 30 (N): -0.989 0.270 ----- -1.843 -0.011 -0.294 RESID 31 (S): 0.731 0.186 ----- -3.163 -0.010 -0.311 RESID 32 (S): ----- 0.053 ----- -0.832 -0.345 ----- RESID 33 (T): -4.623 0.085 ----- 0.827 0.134 -0.216 RESID 34 (I): -4.108 0.146 ----- 2.059 2.268 -0.501 RESID 35 (I): 5.123 -0.127 ----- 2.492 -2.807 1.525 RESID 36 (G): ----- ----- ----- -0.190 ----- ----- RESID 37 (Y): -4.596 0.511 ----- 0.081 -1.816 -0.916 RESID 38 (R): ----- 0.216 ----- -0.010 -1.710 ----- RESID 39 (I): 5.353 0.563 ----- -0.027 2.190 0.886 RESID 40 (T): -2.656 0.668 ----- -0.780 0.837 0.913 RESID 41 (V): ----- 0.496 ----- 1.134 -0.620 0.261 RESID 42 (V): 1.364 0.297 ----- 0.030 -0.571 -0.090 RESID 43 (A): 3.058 0.275 ----- 1.469 -1.407 0.943 RESID 44 (A): 0.820 -0.136 ----- 0.314 -1.104 0.463 RESID 45 (G): ----- ----- ----- 0.224 ----- 0.588 RESID 46 (E): -0.065 0.070 ----- 0.632 0.433 0.599 RESID 47 (G): -4.600 ----- ----- -0.051 ----- -0.259 RESID 48 (I): -1.979 0.330 ----- 0.189 -0.203 0.053 RESID 49 (P): ----- -0.034 ----- 1.742 -0.444 ----- RESID 50 (I): 1.975 0.222 ----- 2.298 -0.460 0.765 RESID 51 (F): ----- 0.384 ----- -0.559 2.657 ----- RESID 52 (E): ----- 1.156 ----- -0.930 0.929 ----- RESID 53 (D): 4.325 0.299 ----- -0.206 0.390 1.277 RESID 54 (F): 2.362 -0.109 ----- -0.008 0.751 0.154 RESID 55 (V): 1.725 -0.217 ----- -0.140 -1.287 -0.207 RESID 56 (D): -1.014 0.026 ----- -0.146 0.985 -0.259 RESID 57 (S): 2.490 -0.230 ----- -0.534 -0.674 -0.355 RESID 58 (S): 1.981 0.084 ----- -0.298 0.672 0.662 RESID 59 (V): -0.217 -0.067 ----- 1.600 0.390 0.259 RESID 60 (G): -0.474 ----- ----- -1.050 ----- -1.559 RESID 61 (Y): -0.010 0.319 ----- 0.123 0.415 -1.157 RESID 62 (Y): 1.180 -0.103 ----- 1.103 0.853 0.555 RESID 63 (T): 5.068 0.014 ----- 0.777 -1.560 0.533 RESID 64 (V): 6.043 -0.933 ----- 1.083 -0.431 0.624 RESID 65 (T): -0.947 -0.377 ----- -0.206 0.363 -0.964 RESID 66 (G): -4.809 ----- ----- 0.994 ----- -0.078 RESID 67 (L): -1.760 0.069 ----- 0.770 0.097 0.227 RESID 68 (E): -4.744 0.615 ----- -2.776 1.979 0.208 RESID 69 (P): ----- -0.003 ----- -0.406 -0.681 ----- RESID 70 (G): -2.959 ----- ----- 0.293 ----- -0.298 RESID 71 (I): -0.164 -0.138 ----- -1.256 -0.205 -0.051 RESID 72 (D): -1.743 0.291 ----- 0.835 0.009 -0.278 RESID 73 (Y): -2.820 0.345 ----- -0.436 0.276 1.005 RESID 74 (D): -2.044 0.314 ----- -0.497 0.343 0.417 RESID 75 (I): 4.297 0.538 ----- 0.149 -0.257 0.517 RESID 76 (S): 4.889 1.124 ----- -1.671 1.144 0.247 RESID 77 (V): -0.492 0.618 ----- -0.481 1.972 1.036 RESID 78 (I): -2.072 0.410 ----- 0.689 1.777 1.304 RESID 79 (T): 1.070 -0.141 ----- 2.861 -0.507 0.277 RESID 80 (L): -0.327 0.028 ----- 0.080 -2.117 -0.283 RESID 81 (I): 2.306 0.428 ----- -0.646 -0.873 0.330 RESID 82 (N): 0.557 0.033 ----- -0.862 -0.060 0.125 RESID 83 (G): 7.362 ----- ----- 0.862 ----- 0.516 RESID 84 (G): -2.000 ----- ----- 1.222 ----- 0.119 RESID 85 (E): 0.490 -0.091 ----- 0.211 0.676 -0.091 RESID 86 (S): -1.803 -0.083 ----- -0.282 -0.459 -0.076 RESID 87 (A): 1.506 0.022 ----- -0.356 -0.372 -0.155 RESID 88 (P): ----- 0.081 ----- -0.644 -0.809 ----- RESID 89 (T): 1.639 -0.265 ----- 2.043 -1.126 0.720 RESID 90 (T): 0.594 -0.282 ----- 0.727 -1.231 0.031 RESID 91 (L): 0.844 -0.275 ----- 0.896 -0.928 -0.033 RESID 92 (T): -0.929 0.033 ----- -0.191 -0.148 -0.101 RESID 93 (Q): 0.218 0.028 ----- 0.581 -0.352 0.019 RESID 94 (Q): 2.521 0.384 ----- -1.291 1.411 -0.413 DATA CS_STAT_INFO N RMS: 2.775 ppm Count: 75 Average Difference: -0.024 +/- 2.793 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 94 Average Difference: -0.095 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 88 Average Difference: 0.022 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 79 Average Difference: 0.101 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 77 Average Difference: -0.186 +/- 0.594 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.288 0.112 RESID 4 (S): CA 58.290 58.290 58.206 0.084 RESID 4 (S): CB 63.790 63.790 63.421 0.369 RESID 5 (E): N 121.960 121.960 123.452 -1.492 RESID 5 (E): HA 4.410 4.410 4.638 -0.228 RESID 5 (E): CA 55.610 55.610 55.574 0.036 RESID 5 (E): CB 31.950 31.950 30.593 1.357 RESID 5 (E): H 8.450 8.450 8.344 0.106 RESID 6 (V): N 122.170 122.170 123.088 -0.918 RESID 6 (V): HA 4.070 4.070 4.486 -0.416 RESID 6 (V): CA 56.380 56.380 59.387 -3.007 RESID 6 (V): CB 29.500 29.500 31.623 -2.123 RESID 6 (V): H 8.260 8.260 8.266 -0.006 RESID 9 (L): N 123.830 123.830 125.219 -1.389 RESID 9 (L): HA 4.490 4.490 4.538 -0.048 RESID 9 (L): CA 54.820 54.820 54.398 0.422 RESID 9 (L): CB 41.930 41.930 42.510 -0.580 RESID 9 (L): H 7.770 7.770 8.462 -0.692 RESID 11 (D): HA 4.730 4.730 4.632 0.098 RESID 11 (D): CA 53.060 53.060 53.129 -0.069 RESID 11 (D): CB 38.110 38.110 41.354 -3.244 RESID 12 (L): N 122.730 122.730 119.907 2.823 RESID 12 (L): HA 4.660 4.660 4.202 0.458 RESID 12 (L): CA 55.130 55.130 55.691 -0.561 RESID 12 (L): CB 43.390 43.390 42.077 1.313 RESID 12 (L): H 7.420 7.420 8.313 -0.893 RESID 13 (S): N 120.760 120.760 115.509 5.251 RESID 13 (S): HA 4.270 4.270 4.813 -0.543 RESID 13 (S): CA 56.880 56.880 57.365 -0.485 RESID 13 (S): CB 65.890 65.890 65.549 0.341 RESID 13 (S): H 9.020 9.020 8.173 0.847 RESID 14 (F): N 119.920 119.920 120.672 -0.752 RESID 14 (F): HA 5.510 5.510 5.048 0.462 RESID 14 (F): CA 56.760 56.760 56.534 0.226 RESID 14 (F): CB 39.930 39.930 41.277 -1.347 RESID 14 (F): H 8.370 8.370 8.747 -0.377 RESID 15 (V): N 117.820 117.820 117.401 0.419 RESID 15 (V): HA 4.680 4.680 4.493 0.187 RESID 15 (V): CA 58.880 58.880 60.421 -1.541 RESID 15 (V): CB 36.900 36.900 35.437 1.463 RESID 15 (V): H 9.100 9.100 8.379 0.721 RESID 16 (D): N 116.850 116.850 119.719 -2.869 RESID 16 (D): HA 4.190 4.190 4.247 -0.057 RESID 16 (D): CA 54.550 54.550 55.371 -0.821 RESID 16 (D): CB 38.920 38.920 40.359 -1.439 RESID 16 (D): H 8.520 8.520 8.716 -0.196 RESID 17 (I): N 118.600 118.600 119.533 -0.933 RESID 17 (I): HA 4.150 4.150 3.971 0.179 RESID 17 (I): CA 63.190 63.190 62.859 0.331 RESID 17 (I): CB 37.770 37.770 38.556 -0.786 RESID 17 (I): H 8.150 8.150 7.942 0.208 RESID 18 (T): N 122.160 122.160 121.820 0.340 RESID 18 (T): HA 4.910 4.910 4.640 0.270 RESID 18 (T): CA 60.570 60.570 60.544 0.026 RESID 18 (T): CB 70.600 70.600 70.353 0.247 RESID 18 (T): H 8.740 8.740 8.220 0.520 RESID 19 (D): N 115.600 115.600 121.157 -5.557 RESID 19 (D): HA 4.480 4.480 4.610 -0.130 RESID 19 (D): CA 54.880 54.880 55.320 -0.440 RESID 19 (D): CB 40.430 40.430 40.329 0.101 RESID 19 (D): H 8.450 8.450 8.482 -0.032 RESID 20 (S): N 108.500 108.500 113.887 -5.387 RESID 20 (S): HA 4.620 4.620 4.773 -0.153 RESID 20 (S): CA 57.660 57.660 57.554 0.106 RESID 20 (S): CB 66.090 66.090 63.580 2.510 RESID 20 (S): H 8.120 8.120 7.993 0.127 RESID 21 (S): N 116.590 116.590 113.948 2.642 RESID 21 (S): HA 5.230 5.230 5.116 0.114 RESID 21 (S): CA 56.730 56.730 57.296 -0.566 RESID 21 (S): CB 66.730 66.730 65.645 1.085 RESID 21 (S): H 7.530 7.530 7.454 0.076 RESID 22 (I): N 113.850 113.850 116.196 -2.346 RESID 22 (I): HA 4.490 4.490 4.745 -0.255 RESID 22 (I): CA 60.320 60.320 59.079 1.241 RESID 22 (I): CB 42.650 42.650 41.709 0.941 RESID 22 (I): H 8.210 8.210 7.866 0.344 RESID 23 (G): N 112.950 112.950 112.731 0.219 RESID 23 (G): CA 44.110 44.110 44.126 -0.016 RESID 23 (G): H 8.300 8.300 8.453 -0.153 RESID 24 (L): N 123.740 123.740 126.262 -2.522 RESID 24 (L): HA 4.820 4.820 4.252 0.568 RESID 24 (L): CA 53.930 53.930 55.200 -1.270 RESID 24 (L): CB 42.470 42.470 41.976 0.494 RESID 24 (L): H 8.820 8.820 7.749 1.071 RESID 25 (R): N 119.980 119.980 124.668 -4.688 RESID 25 (R): HA 4.890 4.890 4.578 0.312 RESID 25 (R): CA 54.040 54.040 54.999 -0.959 RESID 25 (R): CB 33.850 33.850 34.278 -0.428 RESID 25 (R): H 8.570 8.570 7.960 0.610 RESID 26 (W): N 122.480 122.480 124.189 -1.709 RESID 26 (W): HA 4.840 4.840 5.009 -0.169 RESID 26 (W): CA 56.790 56.790 56.416 0.374 RESID 26 (W): CB 31.460 31.460 30.883 0.577 RESID 26 (W): H 7.960 7.960 7.386 0.574 RESID 27 (T): N 119.820 119.820 119.183 0.637 RESID 27 (T): HA 4.750 4.750 4.683 0.067 RESID 27 (T): CA 60.690 60.690 59.615 1.075 RESID 27 (T): CB 68.460 68.460 69.297 -0.837 RESID 27 (T): H 9.780 9.780 8.372 1.408 RESID 28 (P): HA 4.470 4.470 4.482 -0.012 RESID 28 (P): CA 63.260 63.260 63.181 0.079 RESID 28 (P): CB 31.980 31.980 32.383 -0.403 RESID 29 (L): N 124.220 124.220 122.359 1.861 RESID 29 (L): HA 4.490 4.490 4.464 0.026 RESID 29 (L): CA 54.150 54.150 54.684 -0.534 RESID 29 (L): CB 43.040 43.040 42.174 0.866 RESID 29 (L): H 8.570 8.570 8.388 0.182 RESID 30 (N): N 119.950 119.950 121.643 -1.693 RESID 30 (N): HA 4.700 4.700 4.455 0.245 RESID 30 (N): CA 53.570 53.570 55.840 -2.270 RESID 30 (N): CB 38.340 38.340 38.522 -0.182 RESID 30 (N): H 8.630 8.630 8.903 -0.273 RESID 31 (S): N 114.290 114.290 113.656 0.634 RESID 31 (S): HA 4.560 4.560 4.462 0.098 RESID 31 (S): CA 57.500 57.500 59.044 -1.544 RESID 31 (S): CB 63.480 63.480 63.630 -0.150 RESID 31 (S): H 8.090 8.090 8.003 0.087 RESID 32 (S): HA 4.560 4.560 4.404 0.156 RESID 32 (S): CA 58.140 58.140 59.087 -0.947 RESID 32 (S): CB 63.730 63.730 64.098 -0.368 RESID 33 (T): N 114.160 114.160 119.018 -4.858 RESID 33 (T): HA 4.300 4.300 4.215 0.085 RESID 33 (T): CA 63.620 63.620 63.499 0.121 RESID 33 (T): CB 69.530 69.530 69.400 0.130 RESID 33 (T): H 8.000 8.000 8.286 -0.285 RESID 34 (I): N 121.090 121.090 126.073 -4.983 RESID 34 (I): HA 4.300 4.300 4.184 0.116 RESID 34 (I): CA 61.920 61.920 61.260 0.660 RESID 34 (I): CB 38.080 38.080 36.968 1.113 RESID 34 (I): H 7.980 7.980 8.291 -0.311 RESID 35 (I): N 126.230 126.230 121.179 5.051 RESID 35 (I): HA 4.220 4.220 4.383 -0.163 RESID 35 (I): CA 61.720 61.720 59.173 2.547 RESID 35 (I): CB 38.790 38.790 41.077 -2.287 RESID 35 (I): H 8.810 8.810 7.451 1.359 RESID 36 (G): CA 45.520 45.520 45.744 -0.224 RESID 37 (Y): N 120.400 120.400 125.064 -4.664 RESID 37 (Y): HA 5.070 5.070 4.388 0.682 RESID 37 (Y): CA 57.930 57.930 58.580 -0.650 RESID 37 (Y): CB 38.950 38.950 40.029 -1.079 RESID 37 (Y): H 7.340 7.340 7.979 -0.639 RESID 38 (R): HA 5.150 5.150 4.705 0.445 RESID 38 (R): CA 54.450 54.450 54.491 -0.041 RESID 38 (R): CB 31.530 31.530 33.089 -1.559 RESID 39 (I): N 129.570 129.570 122.559 7.011 RESID 39 (I): HA 5.060 5.060 4.518 0.542 RESID 39 (I): CA 60.030 60.030 60.014 0.016 RESID 39 (I): CB 40.780 40.780 39.189 1.591 RESID 39 (I): H 9.040 9.040 7.971 1.069 RESID 40 (T): N 120.430 120.430 117.625 2.805 RESID 40 (T): HA 5.210 5.210 4.736 0.474 RESID 40 (T): CA 61.130 61.130 61.655 -0.525 RESID 40 (T): CB 71.090 71.090 71.525 -0.436 RESID 40 (T): H 8.880 8.880 8.006 0.874 RESID 41 (V): HA 5.030 5.030 4.666 0.364 RESID 41 (V): CA 61.280 61.280 60.319 0.960 RESID 41 (V): CB 33.800 33.800 34.583 -0.783 RESID 41 (V): H 8.820 8.820 8.657 0.163 RESID 42 (V): N 127.670 127.670 126.970 0.700 RESID 42 (V): HA 4.650 4.650 4.394 0.256 RESID 42 (V): CA 60.320 60.320 60.394 -0.074 RESID 42 (V): CB 35.800 35.800 36.377 -0.577 RESID 42 (V): H 9.100 9.100 9.278 -0.178 RESID 43 (A): N 131.340 131.340 127.706 3.634 RESID 43 (A): HA 4.410 4.410 3.887 0.523 RESID 43 (A): CA 52.420 52.420 50.498 1.921 RESID 43 (A): CB 18.750 18.750 19.830 -1.080 RESID 43 (A): H 9.420 9.420 8.274 1.146 RESID 44 (A): N 126.040 126.040 126.214 -0.174 RESID 44 (A): HA 4.120 4.120 4.253 -0.133 RESID 44 (A): CA 53.790 53.790 53.935 -0.145 RESID 44 (A): CB 18.680 18.680 19.625 -0.945 RESID 44 (A): H 8.260 8.260 8.013 0.247 RESID 45 (G): CA 45.620 45.620 45.573 0.047 RESID 45 (G): H 8.700 8.700 7.982 0.718 RESID 46 (E): N 119.650 119.650 119.744 -0.094 RESID 46 (E): HA 4.470 4.470 4.382 0.088 RESID 46 (E): CA 55.870 55.870 55.266 0.604 RESID 46 (E): CB 30.520 30.520 29.878 0.642 RESID 46 (E): H 8.110 8.110 7.540 0.570 RESID 47 (G): N 107.160 107.160 112.094 -4.934 RESID 47 (G): CA 45.910 45.910 45.988 -0.078 RESID 47 (G): H 8.400 8.400 8.671 -0.271 RESID 48 (I): N 120.010 120.010 122.298 -2.288 RESID 48 (I): HA 4.620 4.620 4.315 0.305 RESID 48 (I): CA 58.500 58.500 58.206 0.294 RESID 48 (I): CB 39.400 39.400 39.460 -0.060 RESID 48 (I): H 7.440 7.440 7.492 -0.052 RESID 49 (P): HA 4.530 4.530 4.494 0.036 RESID 49 (P): CA 63.590 63.590 62.084 1.506 RESID 49 (P): CB 31.880 31.880 32.216 -0.336 RESID 50 (I): N 122.120 122.120 119.409 2.711 RESID 50 (I): HA 4.150 4.150 4.245 -0.095 RESID 50 (I): CA 63.310 63.310 60.328 2.982 RESID 50 (I): CB 38.020 38.020 38.630 -0.610 RESID 50 (I): H 8.720 8.720 7.785 0.935 RESID 51 (F): HA 4.770 4.770 4.415 0.355 RESID 51 (F): CA 57.900 57.900 57.880 0.020 RESID 51 (F): CB 41.870 41.870 39.741 2.129 RESID 52 (E): HA 5.350 5.350 4.177 1.173 RESID 52 (E): CA 55.140 55.140 55.929 -0.789 RESID 52 (E): CB 32.030 32.030 30.497 1.532 RESID 53 (D): N 122.750 122.750 118.886 3.864 RESID 53 (D): HA 5.000 5.000 4.867 0.133 RESID 53 (D): CA 52.950 52.950 53.450 -0.500 RESID 53 (D): CB 44.770 44.770 44.124 0.646 RESID 53 (D): H 8.850 8.850 7.762 1.088 RESID 54 (F): N 121.100 121.100 120.095 1.005 RESID 54 (F): HA 5.380 5.380 5.182 0.198 RESID 54 (F): CA 56.180 56.180 56.725 -0.545 RESID 54 (F): CB 42.110 42.110 40.769 1.341 RESID 54 (F): H 8.770 8.770 8.667 0.103 RESID 55 (V): N 125.760 125.760 123.974 1.786 RESID 55 (V): HA 4.320 4.320 4.425 -0.105 RESID 55 (V): CA 59.140 59.140 59.778 -0.638 RESID 55 (V): CB 34.940 34.940 35.532 -0.592 RESID 55 (V): H 8.290 8.290 8.128 0.162 RESID 56 (D): N 127.100 127.100 128.132 -1.032 RESID 56 (D): HA 4.560 4.560 4.570 -0.010 RESID 56 (D): CA 54.980 54.980 54.968 0.012 RESID 56 (D): CB 42.730 42.730 41.490 1.240 RESID 56 (D): H 8.460 8.460 8.701 -0.241 RESID 57 (S): N 119.630 119.630 118.438 1.192 RESID 57 (S): HA 4.330 4.330 4.533 -0.203 RESID 57 (S): CA 60.630 60.630 61.248 -0.618 RESID 57 (S): CB 62.680 62.680 63.552 -0.872 RESID 57 (S): H 8.260 8.260 8.748 -0.488 RESID 58 (S): N 117.030 117.030 115.204 1.826 RESID 58 (S): HA 4.400 4.400 4.253 0.147 RESID 58 (S): CA 60.430 60.430 60.507 -0.076 RESID 58 (S): CB 63.700 63.700 62.999 0.701 RESID 58 (S): H 9.080 9.080 8.120 0.960 RESID 59 (V): N 119.350 119.350 118.730 0.620 RESID 59 (V): HA 3.790 3.790 3.414 0.376 RESID 59 (V): CA 65.670 65.670 63.730 1.940 RESID 59 (V): CB 32.400 32.400 31.333 1.067 RESID 59 (V): H 7.570 7.570 7.354 0.216 RESID 60 (G): N 104.070 104.070 107.152 -3.082 RESID 60 (G): CA 44.430 44.430 45.907 -1.478 RESID 60 (G): H 6.120 6.120 7.702 -1.582 RESID 61 (Y): N 117.690 117.690 119.231 -1.541 RESID 61 (Y): HA 5.030 5.030 4.880 0.150 RESID 61 (Y): CA 56.320 56.320 54.658 1.662 RESID 61 (Y): CB 41.700 41.700 40.098 1.602 RESID 61 (Y): H 6.080 6.080 7.091 -1.011 RESID 62 (Y): N 126.650 126.650 120.772 5.878 RESID 62 (Y): HA 4.440 4.440 4.814 -0.374 RESID 62 (Y): CA 58.560 58.560 57.703 0.857 RESID 62 (Y): CB 43.550 43.550 43.004 0.546 RESID 62 (Y): H 8.440 8.440 8.896 -0.456 RESID 63 (T): N 122.160 122.160 118.039 4.121 RESID 63 (T): HA 4.780 4.780 4.666 0.114 RESID 63 (T): CA 61.610 61.610 60.789 0.821 RESID 63 (T): CB 69.810 69.810 70.401 -0.591 RESID 63 (T): H 7.380 7.380 7.150 0.230 RESID 64 (V): N 127.940 127.940 123.707 4.233 RESID 64 (V): HA 3.660 3.660 4.655 -0.995 RESID 64 (V): CA 61.840 61.840 60.695 1.145 RESID 64 (V): CB 31.840 31.840 31.917 -0.077 RESID 64 (V): H 8.860 8.860 8.356 0.504 RESID 65 (T): N 116.150 116.150 116.806 -0.656 RESID 65 (T): HA 4.640 4.640 5.022 -0.382 RESID 65 (T): CA 59.470 59.470 59.734 -0.264 RESID 65 (T): CB 71.160 71.160 70.858 0.302 RESID 65 (T): H 7.290 7.290 8.197 -0.907 RESID 66 (G): N 105.560 105.560 109.476 -3.916 RESID 66 (G): CA 45.860 45.860 44.924 0.936 RESID 66 (G): H 8.450 8.450 8.407 0.043 RESID 67 (L): N 119.080 119.080 120.379 -1.299 RESID 67 (L): HA 4.180 4.180 4.152 0.028 RESID 67 (L): CA 53.380 53.380 52.708 0.673 RESID 67 (L): CB 41.630 41.630 41.726 -0.096 RESID 67 (L): H 7.850 7.850 7.822 0.028 RESID 68 (E): N 120.030 120.030 124.423 -4.393 RESID 68 (E): HA 4.920 4.920 4.301 0.619 RESID 68 (E): CA 52.510 52.510 54.985 -2.475 RESID 68 (E): CB 31.040 31.040 29.033 2.007 RESID 68 (E): H 8.500 8.500 8.559 -0.059 RESID 69 (P): HA 4.470 4.470 4.411 0.059 RESID 69 (P): CA 62.740 62.740 63.031 -0.291 RESID 69 (P): CB 31.410 31.410 32.261 -0.851 RESID 70 (G): N 106.940 106.940 109.051 -2.111 RESID 70 (G): CA 45.830 45.830 45.602 0.228 RESID 70 (G): H 8.500 8.500 8.813 -0.313 RESID 71 (I): N 120.080 120.080 120.659 -0.579 RESID 71 (I): HA 4.080 4.080 4.260 -0.180 RESID 71 (I): CA 58.710 58.710 59.990 -1.280 RESID 71 (I): CB 40.410 40.410 40.501 -0.091 RESID 71 (I): H 7.510 7.510 7.518 -0.008 RESID 72 (D): N 124.920 124.920 127.289 -2.369 RESID 72 (D): HA 4.930 4.930 4.642 0.288 RESID 72 (D): CA 54.260 54.260 53.748 0.512 RESID 72 (D): CB 41.120 41.120 41.244 -0.124 RESID 72 (D): H 8.190 8.190 8.554 -0.364 RESID 73 (Y): N 122.440 122.440 125.278 -2.838 RESID 73 (Y): HA 5.070 5.070 4.764 0.306 RESID 73 (Y): CA 57.390 57.390 57.789 -0.399 RESID 73 (Y): CB 40.550 40.550 40.396 0.154 RESID 73 (Y): H 9.310 9.310 8.345 0.965 RESID 74 (D): N 122.980 122.980 124.950 -1.970 RESID 74 (D): HA 5.220 5.220 4.893 0.327 RESID 74 (D): CA 53.900 53.900 54.102 -0.202 RESID 74 (D): CB 42.120 42.120 41.420 0.700 RESID 74 (D): H 9.290 9.290 8.844 0.446 RESID 75 (I): N 124.270 124.270 119.921 4.349 RESID 75 (I): HA 5.470 5.470 4.954 0.516 RESID 75 (I): CA 58.400 58.400 58.381 0.019 RESID 75 (I): CB 40.900 40.900 41.095 -0.195 RESID 75 (I): H 8.810 8.810 8.297 0.513 RESID 76 (S): N 121.300 121.300 117.218 4.082 RESID 76 (S): HA 5.800 5.800 4.750 1.050 RESID 76 (S): CA 56.340 56.340 58.231 -1.891 RESID 76 (S): CB 66.180 66.180 65.116 1.064 RESID 76 (S): H 8.760 8.760 8.831 -0.071 RESID 77 (V): N 124.740 124.740 125.276 -0.536 RESID 77 (V): HA 4.760 4.760 4.151 0.609 RESID 77 (V): CA 61.190 61.190 61.657 -0.467 RESID 77 (V): CB 33.270 33.270 31.971 1.299 RESID 77 (V): H 9.420 9.420 8.521 0.899 RESID 78 (I): N 126.300 126.300 129.307 -3.007 RESID 78 (I): HA 4.710 4.710 4.218 0.492 RESID 78 (I): CA 61.160 61.160 60.522 0.638 RESID 78 (I): CB 41.050 41.050 39.088 1.962 RESID 78 (I): H 9.370 9.370 8.156 1.214 RESID 79 (T): N 122.350 122.350 121.216 1.134 RESID 79 (T): HA 4.280 4.280 4.568 -0.288 RESID 79 (T): CA 64.260 64.260 60.938 3.322 RESID 79 (T): CB 69.130 69.130 69.745 -0.615 RESID 79 (T): H 8.550 8.550 8.361 0.189 RESID 80 (L): N 128.900 128.900 130.542 -1.642 RESID 80 (L): HA 4.730 4.730 4.666 0.064 RESID 80 (L): CA 54.060 54.060 53.830 0.230 RESID 80 (L): CB 41.470 41.470 43.422 -1.952 RESID 80 (L): H 8.660 8.660 8.803 -0.143 RESID 81 (I): N 121.640 121.640 119.435 2.205 RESID 81 (I): HA 4.870 4.870 4.356 0.513 RESID 81 (I): CA 59.300 59.300 59.955 -0.655 RESID 81 (I): CB 40.510 40.510 41.480 -0.970 RESID 81 (I): H 8.350 8.350 8.107 0.243 RESID 82 (N): N 123.240 123.240 123.366 -0.126 RESID 82 (N): HA 4.640 4.640 4.557 0.083 RESID 82 (N): CA 53.450 53.450 54.490 -1.040 RESID 82 (N): CB 38.940 38.940 38.948 -0.008 RESID 82 (N): H 8.820 8.820 8.682 0.138 RESID 83 (G): N 112.680 112.680 108.986 3.694 RESID 83 (G): CA 45.420 45.420 45.320 0.100 RESID 83 (G): H 8.630 8.630 8.451 0.179 RESID 84 (G): N 108.560 108.560 109.272 -0.712 RESID 84 (G): CA 45.190 45.190 45.143 0.047 RESID 84 (G): H 8.280 8.280 8.454 -0.174 RESID 85 (E): N 120.690 120.690 123.678 -2.988 RESID 85 (E): HA 4.320 4.320 4.485 -0.165 RESID 85 (E): CA 56.480 56.480 55.796 0.684 RESID 85 (E): CB 30.480 30.480 30.929 -0.449 RESID 85 (E): H 8.460 8.460 8.325 0.135 RESID 86 (S): N 116.860 116.860 117.055 -0.195 RESID 86 (S): HA 4.430 4.430 4.366 0.064 RESID 86 (S): CA 57.920 57.920 58.806 -0.886 RESID 86 (S): CB 63.720 63.720 63.731 -0.011 RESID 86 (S): H 8.350 8.350 8.499 -0.149 RESID 87 (A): N 126.890 126.890 126.013 0.877 RESID 87 (A): HA 4.580 4.580 4.177 0.403 RESID 87 (A): CA 50.450 50.450 51.547 -1.097 RESID 87 (A): CB 18.110 18.110 17.848 0.262 RESID 87 (A): H 8.240 8.240 8.398 -0.158 RESID 88 (P): HA 4.470 4.470 4.437 0.033 RESID 88 (P): CA 62.960 62.960 62.656 0.304 RESID 88 (P): CB 31.460 31.460 32.501 -1.041 RESID 89 (T): N 114.280 114.280 114.979 -0.699 RESID 89 (T): HA 4.340 4.340 4.370 -0.030 RESID 89 (T): CA 62.320 62.320 61.834 0.486 RESID 89 (T): CB 69.530 69.530 69.719 -0.189 RESID 89 (T): H 8.270 8.270 8.109 0.161 RESID 90 (T): N 116.290 116.290 117.370 -1.080 RESID 90 (T): HA 4.330 4.330 4.506 -0.176 RESID 90 (T): CA 61.890 61.890 61.720 0.170 RESID 90 (T): CB 69.500 69.500 70.512 -1.012 RESID 90 (T): H 8.090 8.090 8.101 -0.011 RESID 91 (L): N 124.660 124.660 126.725 -2.065 RESID 91 (L): HA 4.410 4.410 4.422 -0.012 RESID 91 (L): CA 55.590 55.590 54.919 0.671 RESID 91 (L): CB 41.600 41.600 42.456 -0.856 RESID 91 (L): H 8.290 8.290 8.422 -0.132 RESID 92 (T): N 115.030 115.030 115.305 -0.275 RESID 92 (T): HA 4.300 4.300 4.390 -0.090 RESID 92 (T): CA 61.890 61.890 60.641 1.249 RESID 92 (T): CB 69.500 69.500 70.006 -0.506 RESID 92 (T): H 8.100 8.100 8.120 -0.020 RESID 93 (Q): N 123.200 123.200 120.830 2.370 RESID 93 (Q): HA 4.350 4.350 4.171 0.179 RESID 93 (Q): CA 55.720 55.720 56.414 -0.694 RESID 93 (Q): CB 29.050 29.050 27.662 1.389 RESID 93 (Q): H 8.380 8.380 8.565 -0.185 RESID 94 (Q): N 122.720 122.720 122.400 0.320 RESID 94 (Q): HA 4.400 4.400 4.100 0.300 RESID 94 (Q): CA 55.780 55.780 57.684 -1.904 RESID 94 (Q): CB 29.100 29.100 29.324 -0.224 RESID 94 (Q): H 8.480 8.480 8.532 -0.052 N HA C CA CB H RESID 5 (E): -1.492 -0.228 ----- 0.036 1.357 0.106 RESID 6 (V): -0.918 -0.416 ----- -3.007 -2.123 -0.006 RESID 9 (L): -1.389 -0.048 ----- 0.422 -0.580 -0.692 RESID 11 (D): ----- 0.098 ----- -0.069 -3.244 ----- RESID 12 (L): 2.823 0.458 ----- -0.561 1.313 -0.893 RESID 13 (S): 5.251 -0.543 ----- -0.485 0.341 0.847 RESID 14 (F): -0.752 0.462 ----- 0.226 -1.347 -0.377 RESID 15 (V): 0.419 0.187 ----- -1.541 1.463 0.721 RESID 16 (D): -2.869 -0.057 ----- -0.821 -1.439 -0.196 RESID 17 (I): -0.933 0.179 ----- 0.331 -0.786 0.208 RESID 18 (T): 0.340 0.270 ----- 0.026 0.247 0.520 RESID 19 (D): -5.557 -0.130 ----- -0.440 0.101 -0.032 RESID 20 (S): -5.387 -0.153 ----- 0.106 2.510 0.127 RESID 21 (S): 2.642 0.114 ----- -0.566 1.085 0.076 RESID 22 (I): -2.346 -0.255 ----- 1.241 0.941 0.344 RESID 23 (G): 0.219 ----- ----- -0.016 ----- -0.153 RESID 24 (L): -2.522 0.568 ----- -1.270 0.494 1.071 RESID 25 (R): -4.688 0.312 ----- -0.959 -0.428 0.610 RESID 26 (W): -1.709 -0.169 ----- 0.374 0.577 0.574 RESID 27 (T): 0.637 0.067 ----- 1.075 -0.837 1.408 RESID 28 (P): ----- -0.012 ----- 0.079 -0.403 ----- RESID 29 (L): 1.861 0.026 ----- -0.534 0.866 0.182 RESID 30 (N): -1.693 0.245 ----- -2.270 -0.182 -0.273 RESID 31 (S): 0.634 0.098 ----- -1.544 -0.150 0.087 RESID 32 (S): ----- 0.156 ----- -0.947 -0.368 ----- RESID 33 (T): -4.858 0.085 ----- 0.121 0.130 -0.285 RESID 34 (I): -4.983 0.116 ----- 0.660 1.113 -0.311 RESID 35 (I): 5.051 -0.163 ----- 2.547 -2.287 1.359 RESID 36 (G): ----- ----- ----- -0.224 ----- ----- RESID 37 (Y): -4.664 0.682 ----- -0.650 -1.079 -0.639 RESID 38 (R): ----- 0.445 ----- -0.041 -1.559 ----- RESID 39 (I): 7.011 0.542 ----- 0.016 1.591 1.069 RESID 40 (T): 2.805 0.474 ----- -0.525 -0.436 0.874 RESID 41 (V): ----- 0.364 ----- 0.960 -0.783 0.163 RESID 42 (V): 0.700 0.256 ----- -0.074 -0.577 -0.178 RESID 43 (A): 3.634 0.523 ----- 1.921 -1.080 1.146 RESID 44 (A): -0.174 -0.133 ----- -0.145 -0.945 0.247 RESID 45 (G): ----- ----- ----- 0.047 ----- 0.718 RESID 46 (E): -0.094 0.088 ----- 0.604 0.642 0.570 RESID 47 (G): -4.934 ----- ----- -0.078 ----- -0.271 RESID 48 (I): -2.288 0.305 ----- 0.294 -0.060 -0.052 RESID 49 (P): ----- 0.036 ----- 1.506 -0.336 ----- RESID 50 (I): 2.711 -0.095 ----- 2.982 -0.610 0.935 RESID 51 (F): ----- 0.355 ----- 0.020 2.129 ----- RESID 52 (E): ----- 1.173 ----- -0.789 1.532 ----- RESID 53 (D): 3.864 0.133 ----- -0.500 0.646 1.088 RESID 54 (F): 1.005 0.198 ----- -0.545 1.341 0.103 RESID 55 (V): 1.786 -0.105 ----- -0.638 -0.592 0.162 RESID 56 (D): -1.032 -0.010 ----- 0.012 1.240 -0.241 RESID 57 (S): 1.192 -0.203 ----- -0.618 -0.872 -0.488 RESID 58 (S): 1.826 0.147 ----- -0.076 0.701 0.960 RESID 59 (V): 0.620 0.376 ----- 1.940 1.067 0.216 RESID 60 (G): -3.082 ----- ----- -1.478 ----- -1.582 RESID 61 (Y): -1.541 0.150 ----- 1.662 1.602 -1.011 RESID 62 (Y): 5.878 -0.374 ----- 0.857 0.546 -0.456 RESID 63 (T): 4.121 0.114 ----- 0.821 -0.591 0.230 RESID 64 (V): 4.233 -0.995 ----- 1.145 -0.077 0.504 RESID 65 (T): -0.656 -0.382 ----- -0.264 0.302 -0.907 RESID 66 (G): -3.916 ----- ----- 0.936 ----- 0.043 RESID 67 (L): -1.299 0.028 ----- 0.673 -0.096 0.028 RESID 68 (E): -4.393 0.619 ----- -2.475 2.007 -0.059 RESID 69 (P): ----- 0.059 ----- -0.291 -0.851 ----- RESID 70 (G): -2.111 ----- ----- 0.228 ----- -0.313 RESID 71 (I): -0.579 -0.180 ----- -1.280 -0.091 -0.008 RESID 72 (D): -2.369 0.288 ----- 0.512 -0.124 -0.364 RESID 73 (Y): -2.838 0.306 ----- -0.399 0.154 0.965 RESID 74 (D): -1.970 0.327 ----- -0.202 0.700 0.446 RESID 75 (I): 4.349 0.516 ----- 0.019 -0.195 0.513 RESID 76 (S): 4.082 1.050 ----- -1.891 1.064 -0.071 RESID 77 (V): -0.536 0.609 ----- -0.467 1.299 0.899 RESID 78 (I): -3.007 0.492 ----- 0.638 1.962 1.214 RESID 79 (T): 1.134 -0.288 ----- 3.322 -0.615 0.189 RESID 80 (L): -1.642 0.064 ----- 0.230 -1.952 -0.143 RESID 81 (I): 2.205 0.513 ----- -0.655 -0.970 0.243 RESID 82 (N): -0.126 0.083 ----- -1.040 -0.008 0.138 RESID 83 (G): 3.694 ----- ----- 0.100 ----- 0.179 RESID 84 (G): -0.712 ----- ----- 0.047 ----- -0.174 RESID 85 (E): -2.988 -0.165 ----- 0.684 -0.449 0.135 RESID 86 (S): -0.195 0.064 ----- -0.886 -0.011 -0.149 RESID 87 (A): 0.877 0.403 ----- -1.097 0.262 -0.158 RESID 88 (P): ----- 0.033 ----- 0.304 -1.041 ----- RESID 89 (T): -0.699 -0.030 ----- 0.486 -0.189 0.161 RESID 90 (T): -1.080 -0.176 ----- 0.170 -1.012 -0.011 RESID 91 (L): -2.065 -0.012 ----- 0.671 -0.856 -0.132 RESID 92 (T): -0.275 -0.090 ----- 1.249 -0.506 -0.020 RESID 93 (Q): 2.370 0.179 ----- -0.694 1.389 -0.185 RESID 94 (Q): 0.320 0.300 ----- -1.904 -0.224 -0.052 DATA CS_STAT_INFO N RMS: 2.875 ppm Count: 75 Average Difference: 0.174 +/- 2.889 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 94 Average Difference: -0.126 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 88 Average Difference: 0.029 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 79 Average Difference: -0.027 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 77 Average Difference: -0.149 +/- 0.569 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.588 -0.188 RESID 4 (S): CA 58.290 58.290 57.634 0.656 RESID 4 (S): CB 63.790 63.790 65.916 -2.126 RESID 5 (E): N 121.960 121.960 125.824 -3.864 RESID 5 (E): HA 4.410 4.410 4.707 -0.297 RESID 5 (E): CA 55.610 55.610 55.913 -0.303 RESID 5 (E): CB 31.950 31.950 29.585 2.365 RESID 5 (E): H 8.450 8.450 8.816 -0.366 RESID 6 (V): N 122.170 122.170 124.247 -2.077 RESID 6 (V): HA 4.070 4.070 4.191 -0.121 RESID 6 (V): CA 56.380 56.380 60.311 -3.931 RESID 6 (V): CB 29.500 29.500 31.595 -2.095 RESID 6 (V): H 8.260 8.260 7.944 0.316 RESID 9 (L): N 123.830 123.830 124.265 -0.435 RESID 9 (L): HA 4.490 4.490 4.604 -0.114 RESID 9 (L): CA 54.820 54.820 54.592 0.228 RESID 9 (L): CB 41.930 41.930 42.097 -0.167 RESID 9 (L): H 7.770 7.770 7.843 -0.073 RESID 11 (D): HA 4.730 4.730 4.788 -0.058 RESID 11 (D): CA 53.060 53.060 53.740 -0.680 RESID 11 (D): CB 38.110 38.110 42.019 -3.909 RESID 12 (L): N 122.730 122.730 120.899 1.831 RESID 12 (L): HA 4.660 4.660 4.463 0.197 RESID 12 (L): CA 55.130 55.130 54.889 0.241 RESID 12 (L): CB 43.390 43.390 42.136 1.254 RESID 12 (L): H 7.420 7.420 8.406 -0.986 RESID 13 (S): N 120.760 120.760 114.577 6.183 RESID 13 (S): HA 4.270 4.270 4.784 -0.514 RESID 13 (S): CA 56.880 56.880 57.582 -0.702 RESID 13 (S): CB 65.890 65.890 65.826 0.063 RESID 13 (S): H 9.020 9.020 8.052 0.968 RESID 14 (F): N 119.920 119.920 119.913 0.007 RESID 14 (F): HA 5.510 5.510 4.958 0.552 RESID 14 (F): CA 56.760 56.760 56.997 -0.237 RESID 14 (F): CB 39.930 39.930 41.008 -1.078 RESID 14 (F): H 8.370 8.370 8.722 -0.352 RESID 15 (V): N 117.820 117.820 116.925 0.895 RESID 15 (V): HA 4.680 4.680 4.559 0.121 RESID 15 (V): CA 58.880 58.880 60.788 -1.908 RESID 15 (V): CB 36.900 36.900 35.319 1.581 RESID 15 (V): H 9.100 9.100 8.420 0.680 RESID 16 (D): N 116.850 116.850 117.904 -1.054 RESID 16 (D): HA 4.190 4.190 4.296 -0.106 RESID 16 (D): CA 54.550 54.550 55.606 -1.056 RESID 16 (D): CB 38.920 38.920 39.667 -0.747 RESID 16 (D): H 8.520 8.520 8.815 -0.295 RESID 17 (I): N 118.600 118.600 119.141 -0.541 RESID 17 (I): HA 4.150 4.150 3.977 0.173 RESID 17 (I): CA 63.190 63.190 62.887 0.303 RESID 17 (I): CB 37.770 37.770 38.415 -0.645 RESID 17 (I): H 8.150 8.150 7.919 0.231 RESID 18 (T): N 122.160 122.160 120.322 1.838 RESID 18 (T): HA 4.910 4.910 4.593 0.317 RESID 18 (T): CA 60.570 60.570 60.611 -0.041 RESID 18 (T): CB 70.600 70.600 71.002 -0.402 RESID 18 (T): H 8.740 8.740 8.309 0.431 RESID 19 (D): N 115.600 115.600 119.684 -4.084 RESID 19 (D): HA 4.480 4.480 4.615 -0.135 RESID 19 (D): CA 54.880 54.880 55.706 -0.826 RESID 19 (D): CB 40.430 40.430 40.341 0.089 RESID 19 (D): H 8.450 8.450 8.590 -0.140 RESID 20 (S): N 108.500 108.500 114.703 -6.203 RESID 20 (S): HA 4.620 4.620 5.030 -0.410 RESID 20 (S): CA 57.660 57.660 57.050 0.610 RESID 20 (S): CB 66.090 66.090 63.967 2.123 RESID 20 (S): H 8.120 8.120 7.788 0.332 RESID 21 (S): N 116.590 116.590 113.287 3.303 RESID 21 (S): HA 5.230 5.230 5.194 0.036 RESID 21 (S): CA 56.730 56.730 57.166 -0.436 RESID 21 (S): CB 66.730 66.730 66.101 0.629 RESID 21 (S): H 7.530 7.530 8.351 -0.821 RESID 22 (I): N 113.850 113.850 113.415 0.435 RESID 22 (I): HA 4.490 4.490 4.608 -0.118 RESID 22 (I): CA 60.320 60.320 59.868 0.452 RESID 22 (I): CB 42.650 42.650 42.446 0.204 RESID 22 (I): H 8.210 8.210 8.047 0.163 RESID 23 (G): N 112.950 112.950 111.509 1.441 RESID 23 (G): CA 44.110 44.110 43.916 0.194 RESID 23 (G): H 8.300 8.300 8.462 -0.162 RESID 24 (L): N 123.740 123.740 125.085 -1.345 RESID 24 (L): HA 4.820 4.820 4.172 0.648 RESID 24 (L): CA 53.930 53.930 55.766 -1.836 RESID 24 (L): CB 42.470 42.470 42.378 0.092 RESID 24 (L): H 8.820 8.820 7.582 1.238 RESID 25 (R): N 119.980 119.980 124.449 -4.469 RESID 25 (R): HA 4.890 4.890 4.788 0.102 RESID 25 (R): CA 54.040 54.040 55.069 -1.029 RESID 25 (R): CB 33.850 33.850 34.010 -0.160 RESID 25 (R): H 8.570 8.570 7.964 0.606 RESID 26 (W): N 122.480 122.480 124.767 -2.287 RESID 26 (W): HA 4.840 4.840 4.983 -0.143 RESID 26 (W): CA 56.790 56.790 55.906 0.884 RESID 26 (W): CB 31.460 31.460 31.628 -0.168 RESID 26 (W): H 7.960 7.960 7.887 0.073 RESID 27 (T): N 119.820 119.820 117.509 2.311 RESID 27 (T): HA 4.750 4.750 4.673 0.077 RESID 27 (T): CA 60.690 60.690 59.475 1.215 RESID 27 (T): CB 68.460 68.460 68.826 -0.366 RESID 27 (T): H 9.780 9.780 8.311 1.469 RESID 28 (P): HA 4.470 4.470 4.432 0.038 RESID 28 (P): CA 63.260 63.260 63.250 0.010 RESID 28 (P): CB 31.980 31.980 32.243 -0.263 RESID 29 (L): N 124.220 124.220 121.859 2.361 RESID 29 (L): HA 4.490 4.490 4.395 0.095 RESID 29 (L): CA 54.150 54.150 54.867 -0.716 RESID 29 (L): CB 43.040 43.040 42.075 0.965 RESID 29 (L): H 8.570 8.570 8.321 0.249 RESID 30 (N): N 119.950 119.950 120.764 -0.814 RESID 30 (N): HA 4.700 4.700 4.441 0.259 RESID 30 (N): CA 53.570 53.570 55.513 -1.943 RESID 30 (N): CB 38.340 38.340 38.604 -0.264 RESID 30 (N): H 8.630 8.630 8.967 -0.337 RESID 31 (S): N 114.290 114.290 113.451 0.839 RESID 31 (S): HA 4.560 4.560 4.401 0.159 RESID 31 (S): CA 57.500 57.500 59.723 -2.223 RESID 31 (S): CB 63.480 63.480 63.328 0.152 RESID 31 (S): H 8.090 8.090 8.512 -0.422 RESID 32 (S): HA 4.560 4.560 4.415 0.145 RESID 32 (S): CA 58.140 58.140 59.277 -1.137 RESID 32 (S): CB 63.730 63.730 64.056 -0.326 RESID 33 (T): N 114.160 114.160 118.401 -4.241 RESID 33 (T): HA 4.300 4.300 4.230 0.070 RESID 33 (T): CA 63.620 63.620 62.929 0.691 RESID 33 (T): CB 69.530 69.530 69.467 0.063 RESID 33 (T): H 8.000 8.000 8.265 -0.265 RESID 34 (I): N 121.090 121.090 124.963 -3.873 RESID 34 (I): HA 4.300 4.300 4.246 0.054 RESID 34 (I): CA 61.920 61.920 60.005 1.915 RESID 34 (I): CB 38.080 38.080 35.670 2.410 RESID 34 (I): H 7.980 7.980 8.407 -0.427 RESID 35 (I): N 126.230 126.230 121.715 4.515 RESID 35 (I): HA 4.220 4.220 4.368 -0.148 RESID 35 (I): CA 61.720 61.720 59.343 2.377 RESID 35 (I): CB 38.790 38.790 40.976 -2.186 RESID 35 (I): H 8.810 8.810 7.449 1.361 RESID 36 (G): CA 45.520 45.520 45.670 -0.150 RESID 37 (Y): N 120.400 120.400 125.044 -4.644 RESID 37 (Y): HA 5.070 5.070 4.483 0.587 RESID 37 (Y): CA 57.930 57.930 58.282 -0.352 RESID 37 (Y): CB 38.950 38.950 40.404 -1.454 RESID 37 (Y): H 7.340 7.340 7.919 -0.579 RESID 38 (R): HA 5.150 5.150 4.829 0.321 RESID 38 (R): CA 54.450 54.450 54.523 -0.073 RESID 38 (R): CB 31.530 31.530 33.395 -1.865 RESID 39 (I): N 129.570 129.570 124.443 5.127 RESID 39 (I): HA 5.060 5.060 4.477 0.583 RESID 39 (I): CA 60.030 60.030 59.974 0.056 RESID 39 (I): CB 40.780 40.780 38.937 1.843 RESID 39 (I): H 9.040 9.040 7.972 1.068 RESID 40 (T): N 120.430 120.430 122.494 -2.064 RESID 40 (T): HA 5.210 5.210 4.599 0.611 RESID 40 (T): CA 61.130 61.130 61.717 -0.587 RESID 40 (T): CB 71.090 71.090 70.395 0.695 RESID 40 (T): H 8.880 8.880 8.002 0.878 RESID 41 (V): HA 5.030 5.030 4.529 0.501 RESID 41 (V): CA 61.280 61.280 60.105 1.175 RESID 41 (V): CB 33.800 33.800 34.742 -0.942 RESID 41 (V): H 8.820 8.820 8.516 0.304 RESID 42 (V): N 127.670 127.670 127.276 0.394 RESID 42 (V): HA 4.650 4.650 4.354 0.296 RESID 42 (V): CA 60.320 60.320 60.350 -0.030 RESID 42 (V): CB 35.800 35.800 36.230 -0.430 RESID 42 (V): H 9.100 9.100 9.229 -0.129 RESID 43 (A): N 131.340 131.340 128.733 2.607 RESID 43 (A): HA 4.410 4.410 4.044 0.366 RESID 43 (A): CA 52.420 52.420 50.944 1.476 RESID 43 (A): CB 18.750 18.750 19.807 -1.057 RESID 43 (A): H 9.420 9.420 8.485 0.935 RESID 44 (A): N 126.040 126.040 125.726 0.314 RESID 44 (A): HA 4.120 4.120 4.291 -0.171 RESID 44 (A): CA 53.790 53.790 53.608 0.182 RESID 44 (A): CB 18.680 18.680 19.686 -1.006 RESID 44 (A): H 8.260 8.260 7.887 0.373 RESID 45 (G): CA 45.620 45.620 45.415 0.205 RESID 45 (G): H 8.700 8.700 8.100 0.600 RESID 46 (E): N 119.650 119.650 119.634 0.016 RESID 46 (E): HA 4.470 4.470 4.408 0.062 RESID 46 (E): CA 55.870 55.870 55.206 0.663 RESID 46 (E): CB 30.520 30.520 30.144 0.376 RESID 46 (E): H 8.110 8.110 7.504 0.606 RESID 47 (G): N 107.160 107.160 111.670 -4.510 RESID 47 (G): CA 45.910 45.910 45.946 -0.036 RESID 47 (G): H 8.400 8.400 8.662 -0.262 RESID 48 (I): N 120.010 120.010 121.985 -1.975 RESID 48 (I): HA 4.620 4.620 4.287 0.333 RESID 48 (I): CA 58.500 58.500 58.290 0.210 RESID 48 (I): CB 39.400 39.400 39.620 -0.220 RESID 48 (I): H 7.440 7.440 7.383 0.057 RESID 49 (P): HA 4.530 4.530 4.573 -0.043 RESID 49 (P): CA 63.590 63.590 61.882 1.708 RESID 49 (P): CB 31.880 31.880 32.313 -0.433 RESID 50 (I): N 122.120 122.120 120.252 1.868 RESID 50 (I): HA 4.150 4.150 4.054 0.096 RESID 50 (I): CA 63.310 63.310 61.153 2.157 RESID 50 (I): CB 38.020 38.020 38.512 -0.492 RESID 50 (I): H 8.720 8.720 7.926 0.794 RESID 51 (F): HA 4.770 4.770 4.292 0.478 RESID 51 (F): CA 57.900 57.900 58.606 -0.706 RESID 51 (F): CB 41.870 41.870 39.532 2.337 RESID 52 (E): HA 5.350 5.350 4.232 1.118 RESID 52 (E): CA 55.140 55.140 55.799 -0.659 RESID 52 (E): CB 32.030 32.030 31.297 0.733 RESID 53 (D): N 122.750 122.750 121.731 1.019 RESID 53 (D): HA 5.000 5.000 4.858 0.142 RESID 53 (D): CA 52.950 52.950 53.036 -0.086 RESID 53 (D): CB 44.770 44.770 44.569 0.201 RESID 53 (D): H 8.850 8.850 7.843 1.007 RESID 54 (F): N 121.100 121.100 118.213 2.887 RESID 54 (F): HA 5.380 5.380 5.279 0.101 RESID 54 (F): CA 56.180 56.180 56.372 -0.192 RESID 54 (F): CB 42.110 42.110 41.202 0.909 RESID 54 (F): H 8.770 8.770 8.613 0.157 RESID 55 (V): N 125.760 125.760 123.864 1.896 RESID 55 (V): HA 4.320 4.320 4.509 -0.189 RESID 55 (V): CA 59.140 59.140 59.272 -0.132 RESID 55 (V): CB 34.940 34.940 36.135 -1.195 RESID 55 (V): H 8.290 8.290 8.309 -0.019 RESID 56 (D): N 127.100 127.100 128.100 -1.000 RESID 56 (D): HA 4.560 4.560 4.603 -0.043 RESID 56 (D): CA 54.980 54.980 55.092 -0.112 RESID 56 (D): CB 42.730 42.730 41.504 1.226 RESID 56 (D): H 8.460 8.460 8.677 -0.217 RESID 57 (S): N 119.630 119.630 118.090 1.540 RESID 57 (S): HA 4.330 4.330 4.526 -0.196 RESID 57 (S): CA 60.630 60.630 61.082 -0.452 RESID 57 (S): CB 62.680 62.680 63.622 -0.942 RESID 57 (S): H 8.260 8.260 8.787 -0.527 RESID 58 (S): N 117.030 117.030 114.227 2.803 RESID 58 (S): HA 4.400 4.400 4.343 0.057 RESID 58 (S): CA 60.430 60.430 60.789 -0.359 RESID 58 (S): CB 63.700 63.700 62.920 0.780 RESID 58 (S): H 9.080 9.080 8.107 0.973 RESID 59 (V): N 119.350 119.350 119.703 -0.353 RESID 59 (V): HA 3.790 3.790 3.879 -0.089 RESID 59 (V): CA 65.670 65.670 64.101 1.569 RESID 59 (V): CB 32.400 32.400 32.088 0.312 RESID 59 (V): H 7.570 7.570 7.383 0.187 RESID 60 (G): N 104.070 104.070 104.501 -0.431 RESID 60 (G): CA 44.430 44.430 45.567 -1.137 RESID 60 (G): H 6.120 6.120 7.607 -1.487 RESID 61 (Y): N 117.690 117.690 117.338 0.352 RESID 61 (Y): HA 5.030 5.030 4.623 0.407 RESID 61 (Y): CA 56.320 56.320 56.203 0.117 RESID 61 (Y): CB 41.700 41.700 41.346 0.354 RESID 61 (Y): H 6.080 6.080 7.279 -1.199 RESID 62 (Y): N 126.650 126.650 125.619 1.031 RESID 62 (Y): HA 4.440 4.440 4.559 -0.119 RESID 62 (Y): CA 58.560 58.560 57.429 1.131 RESID 62 (Y): CB 43.550 43.550 42.630 0.920 RESID 62 (Y): H 8.440 8.440 7.655 0.785 RESID 63 (T): N 122.160 122.160 117.599 4.561 RESID 63 (T): HA 4.780 4.780 4.766 0.014 RESID 63 (T): CA 61.610 61.610 60.797 0.812 RESID 63 (T): CB 69.810 69.810 71.159 -1.349 RESID 63 (T): H 7.380 7.380 6.946 0.434 RESID 64 (V): N 127.940 127.940 123.697 4.243 RESID 64 (V): HA 3.660 3.660 4.557 -0.897 RESID 64 (V): CA 61.840 61.840 60.519 1.321 RESID 64 (V): CB 31.840 31.840 32.253 -0.413 RESID 64 (V): H 8.860 8.860 8.402 0.458 RESID 65 (T): N 116.150 116.150 116.889 -0.739 RESID 65 (T): HA 4.640 4.640 5.155 -0.515 RESID 65 (T): CA 59.470 59.470 59.562 -0.092 RESID 65 (T): CB 71.160 71.160 71.120 0.040 RESID 65 (T): H 7.290 7.290 8.159 -0.869 RESID 66 (G): N 105.560 105.560 108.802 -3.242 RESID 66 (G): CA 45.860 45.860 44.844 1.016 RESID 66 (G): H 8.450 8.450 8.416 0.034 RESID 67 (L): N 119.080 119.080 122.223 -3.143 RESID 67 (L): HA 4.180 4.180 3.733 0.447 RESID 67 (L): CA 53.380 53.380 53.531 -0.150 RESID 67 (L): CB 41.630 41.630 40.539 1.091 RESID 67 (L): H 7.850 7.850 7.356 0.494 RESID 68 (E): N 120.030 120.030 124.380 -4.350 RESID 68 (E): HA 4.920 4.920 4.355 0.565 RESID 68 (E): CA 52.510 52.510 54.947 -2.437 RESID 68 (E): CB 31.040 31.040 29.183 1.857 RESID 68 (E): H 8.500 8.500 8.364 0.136 RESID 69 (P): HA 4.470 4.470 4.425 0.045 RESID 69 (P): CA 62.740 62.740 63.167 -0.427 RESID 69 (P): CB 31.410 31.410 32.219 -0.809 RESID 70 (G): N 106.940 106.940 109.655 -2.715 RESID 70 (G): CA 45.830 45.830 45.544 0.286 RESID 70 (G): H 8.500 8.500 8.819 -0.319 RESID 71 (I): N 120.080 120.080 120.797 -0.717 RESID 71 (I): HA 4.080 4.080 4.214 -0.134 RESID 71 (I): CA 58.710 58.710 59.966 -1.256 RESID 71 (I): CB 40.410 40.410 40.243 0.167 RESID 71 (I): H 7.510 7.510 7.522 -0.012 RESID 72 (D): N 124.920 124.920 127.618 -2.698 RESID 72 (D): HA 4.930 4.930 4.597 0.333 RESID 72 (D): CA 54.260 54.260 53.708 0.552 RESID 72 (D): CB 41.120 41.120 41.141 -0.021 RESID 72 (D): H 8.190 8.190 8.514 -0.324 RESID 73 (Y): N 122.440 122.440 125.302 -2.862 RESID 73 (Y): HA 5.070 5.070 4.719 0.351 RESID 73 (Y): CA 57.390 57.390 57.795 -0.405 RESID 73 (Y): CB 40.550 40.550 40.389 0.161 RESID 73 (Y): H 9.310 9.310 8.238 1.072 RESID 74 (D): N 122.980 122.980 126.339 -3.359 RESID 74 (D): HA 5.220 5.220 4.921 0.299 RESID 74 (D): CA 53.900 53.900 53.904 -0.004 RESID 74 (D): CB 42.120 42.120 41.531 0.589 RESID 74 (D): H 9.290 9.290 8.913 0.377 RESID 75 (I): N 124.270 124.270 120.163 4.107 RESID 75 (I): HA 5.470 5.470 5.033 0.437 RESID 75 (I): CA 58.400 58.400 58.068 0.332 RESID 75 (I): CB 40.900 40.900 41.175 -0.275 RESID 75 (I): H 8.810 8.810 8.326 0.484 RESID 76 (S): N 121.300 121.300 115.836 5.464 RESID 76 (S): HA 5.800 5.800 4.695 1.105 RESID 76 (S): CA 56.340 56.340 57.996 -1.656 RESID 76 (S): CB 66.180 66.180 65.261 0.919 RESID 76 (S): H 8.760 8.760 8.691 0.069 RESID 77 (V): N 124.740 124.740 124.393 0.347 RESID 77 (V): HA 4.760 4.760 4.276 0.484 RESID 77 (V): CA 61.190 61.190 61.279 -0.089 RESID 77 (V): CB 33.270 33.270 31.704 1.566 RESID 77 (V): H 9.420 9.420 8.399 1.021 RESID 78 (I): N 126.300 126.300 129.557 -3.257 RESID 78 (I): HA 4.710 4.710 4.256 0.454 RESID 78 (I): CA 61.160 61.160 60.864 0.297 RESID 78 (I): CB 41.050 41.050 38.373 2.677 RESID 78 (I): H 9.370 9.370 8.315 1.055 RESID 79 (T): N 122.350 122.350 120.412 1.938 RESID 79 (T): HA 4.280 4.280 4.468 -0.188 RESID 79 (T): CA 64.260 64.260 61.046 3.214 RESID 79 (T): CB 69.130 69.130 69.424 -0.294 RESID 79 (T): H 8.550 8.550 8.438 0.112 RESID 80 (L): N 128.900 128.900 129.253 -0.353 RESID 80 (L): HA 4.730 4.730 4.745 -0.015 RESID 80 (L): CA 54.060 54.060 54.776 -0.716 RESID 80 (L): CB 41.470 41.470 44.552 -3.082 RESID 80 (L): H 8.660 8.660 8.763 -0.103 RESID 81 (I): N 121.640 121.640 121.675 -0.035 RESID 81 (I): HA 4.870 4.870 4.470 0.400 RESID 81 (I): CA 59.300 59.300 59.877 -0.577 RESID 81 (I): CB 40.510 40.510 41.320 -0.810 RESID 81 (I): H 8.350 8.350 7.906 0.444 RESID 82 (N): N 123.240 123.240 121.494 1.746 RESID 82 (N): HA 4.640 4.640 4.645 -0.005 RESID 82 (N): CA 53.450 53.450 55.188 -1.738 RESID 82 (N): CB 38.940 38.940 39.632 -0.692 RESID 82 (N): H 8.820 8.820 8.722 0.098 RESID 83 (G): N 112.680 112.680 107.861 4.819 RESID 83 (G): CA 45.420 45.420 44.464 0.956 RESID 83 (G): H 8.630 8.630 8.408 0.222 RESID 84 (G): N 108.560 108.560 110.060 -1.500 RESID 84 (G): CA 45.190 45.190 44.784 0.406 RESID 84 (G): H 8.280 8.280 8.409 -0.129 RESID 85 (E): N 120.690 120.690 121.262 -0.572 RESID 85 (E): HA 4.320 4.320 4.305 0.015 RESID 85 (E): CA 56.480 56.480 56.438 0.042 RESID 85 (E): CB 30.480 30.480 30.430 0.050 RESID 85 (E): H 8.460 8.460 8.362 0.098 RESID 86 (S): N 116.860 116.860 116.299 0.561 RESID 86 (S): HA 4.430 4.430 4.420 0.010 RESID 86 (S): CA 57.920 57.920 58.755 -0.835 RESID 86 (S): CB 63.720 63.720 63.759 -0.039 RESID 86 (S): H 8.350 8.350 8.606 -0.256 RESID 87 (A): N 126.890 126.890 123.302 3.588 RESID 87 (A): HA 4.580 4.580 4.368 0.212 RESID 87 (A): CA 50.450 50.450 52.200 -1.750 RESID 87 (A): CB 18.110 18.110 17.541 0.569 RESID 87 (A): H 8.240 8.240 8.822 -0.582 RESID 88 (P): HA 4.470 4.470 4.541 -0.071 RESID 88 (P): CA 62.960 62.960 62.386 0.574 RESID 88 (P): CB 31.460 31.460 31.567 -0.107 RESID 89 (T): N 114.280 114.280 115.552 -1.272 RESID 89 (T): HA 4.340 4.340 4.250 0.090 RESID 89 (T): CA 62.320 62.320 63.682 -1.362 RESID 89 (T): CB 69.530 69.530 68.800 0.730 RESID 89 (T): H 8.270 8.270 8.231 0.039 RESID 90 (T): N 116.290 116.290 118.861 -2.571 RESID 90 (T): HA 4.330 4.330 4.548 -0.218 RESID 90 (T): CA 61.890 61.890 61.346 0.544 RESID 90 (T): CB 69.500 69.500 70.771 -1.271 RESID 90 (T): H 8.090 8.090 8.139 -0.049 RESID 91 (L): N 124.660 124.660 122.294 2.366 RESID 91 (L): HA 4.410 4.410 4.487 -0.077 RESID 91 (L): CA 55.590 55.590 55.009 0.581 RESID 91 (L): CB 41.600 41.600 42.169 -0.570 RESID 91 (L): H 8.290 8.290 8.285 0.005 RESID 92 (T): N 115.030 115.030 114.471 0.559 RESID 92 (T): HA 4.300 4.300 4.331 -0.031 RESID 92 (T): CA 61.890 61.890 61.664 0.226 RESID 92 (T): CB 69.500 69.500 69.524 -0.024 RESID 92 (T): H 8.100 8.100 8.047 0.053 RESID 93 (Q): N 123.200 123.200 124.814 -1.614 RESID 93 (Q): HA 4.350 4.350 4.324 0.026 RESID 93 (Q): CA 55.720 55.720 55.763 -0.042 RESID 93 (Q): CB 29.050 29.050 29.633 -0.583 RESID 93 (Q): H 8.380 8.380 8.471 -0.091 RESID 94 (Q): N 122.720 122.720 123.674 -0.954 RESID 94 (Q): HA 4.400 4.400 4.335 0.065 RESID 94 (Q): CA 55.780 55.780 56.304 -0.524 RESID 94 (Q): CB 29.100 29.100 29.027 0.073 RESID 94 (Q): H 8.480 8.480 8.503 -0.023 N HA C CA CB H RESID 5 (E): -3.864 -0.297 ----- -0.303 2.365 -0.366 RESID 6 (V): -2.077 -0.121 ----- -3.931 -2.095 0.316 RESID 9 (L): -0.435 -0.114 ----- 0.228 -0.167 -0.073 RESID 11 (D): ----- -0.058 ----- -0.680 -3.909 ----- RESID 12 (L): 1.831 0.197 ----- 0.241 1.254 -0.986 RESID 13 (S): 6.183 -0.514 ----- -0.702 0.063 0.968 RESID 14 (F): 0.007 0.552 ----- -0.237 -1.078 -0.352 RESID 15 (V): 0.895 0.121 ----- -1.908 1.581 0.680 RESID 16 (D): -1.054 -0.106 ----- -1.056 -0.747 -0.295 RESID 17 (I): -0.541 0.173 ----- 0.303 -0.645 0.231 RESID 18 (T): 1.838 0.317 ----- -0.041 -0.402 0.431 RESID 19 (D): -4.084 -0.135 ----- -0.826 0.089 -0.140 RESID 20 (S): -6.203 -0.410 ----- 0.610 2.123 0.332 RESID 21 (S): 3.303 0.036 ----- -0.436 0.629 -0.821 RESID 22 (I): 0.435 -0.118 ----- 0.452 0.204 0.163 RESID 23 (G): 1.441 ----- ----- 0.194 ----- -0.162 RESID 24 (L): -1.345 0.648 ----- -1.836 0.092 1.238 RESID 25 (R): -4.469 0.102 ----- -1.029 -0.160 0.606 RESID 26 (W): -2.287 -0.143 ----- 0.884 -0.168 0.073 RESID 27 (T): 2.311 0.077 ----- 1.215 -0.366 1.469 RESID 28 (P): ----- 0.038 ----- 0.010 -0.263 ----- RESID 29 (L): 2.361 0.095 ----- -0.716 0.965 0.249 RESID 30 (N): -0.814 0.259 ----- -1.943 -0.264 -0.337 RESID 31 (S): 0.839 0.159 ----- -2.223 0.152 -0.422 RESID 32 (S): ----- 0.145 ----- -1.137 -0.326 ----- RESID 33 (T): -4.241 0.070 ----- 0.691 0.063 -0.265 RESID 34 (I): -3.873 0.054 ----- 1.915 2.410 -0.427 RESID 35 (I): 4.515 -0.148 ----- 2.377 -2.186 1.361 RESID 36 (G): ----- ----- ----- -0.150 ----- ----- RESID 37 (Y): -4.644 0.587 ----- -0.352 -1.454 -0.579 RESID 38 (R): ----- 0.321 ----- -0.073 -1.865 ----- RESID 39 (I): 5.127 0.583 ----- 0.056 1.843 1.068 RESID 40 (T): -2.064 0.611 ----- -0.587 0.695 0.878 RESID 41 (V): ----- 0.501 ----- 1.175 -0.942 0.304 RESID 42 (V): 0.394 0.296 ----- -0.030 -0.430 -0.129 RESID 43 (A): 2.607 0.366 ----- 1.476 -1.057 0.935 RESID 44 (A): 0.314 -0.171 ----- 0.182 -1.006 0.373 RESID 45 (G): ----- ----- ----- 0.205 ----- 0.600 RESID 46 (E): 0.016 0.062 ----- 0.663 0.376 0.606 RESID 47 (G): -4.510 ----- ----- -0.036 ----- -0.262 RESID 48 (I): -1.975 0.333 ----- 0.210 -0.220 0.057 RESID 49 (P): ----- -0.043 ----- 1.708 -0.433 ----- RESID 50 (I): 1.868 0.096 ----- 2.157 -0.492 0.794 RESID 51 (F): ----- 0.478 ----- -0.706 2.337 ----- RESID 52 (E): ----- 1.118 ----- -0.659 0.733 ----- RESID 53 (D): 1.019 0.142 ----- -0.086 0.201 1.007 RESID 54 (F): 2.887 0.101 ----- -0.192 0.909 0.157 RESID 55 (V): 1.896 -0.189 ----- -0.132 -1.195 -0.019 RESID 56 (D): -1.000 -0.043 ----- -0.112 1.226 -0.217 RESID 57 (S): 1.540 -0.196 ----- -0.452 -0.942 -0.527 RESID 58 (S): 2.803 0.057 ----- -0.359 0.780 0.973 RESID 59 (V): -0.353 -0.089 ----- 1.569 0.312 0.187 RESID 60 (G): -0.431 ----- ----- -1.137 ----- -1.487 RESID 61 (Y): 0.352 0.407 ----- 0.117 0.354 -1.199 RESID 62 (Y): 1.031 -0.119 ----- 1.131 0.920 0.785 RESID 63 (T): 4.561 0.014 ----- 0.812 -1.349 0.434 RESID 64 (V): 4.243 -0.897 ----- 1.321 -0.413 0.458 RESID 65 (T): -0.739 -0.515 ----- -0.092 0.040 -0.869 RESID 66 (G): -3.242 ----- ----- 1.016 ----- 0.034 RESID 67 (L): -3.143 0.447 ----- -0.150 1.091 0.494 RESID 68 (E): -4.350 0.565 ----- -2.437 1.857 0.136 RESID 69 (P): ----- 0.045 ----- -0.427 -0.809 ----- RESID 70 (G): -2.715 ----- ----- 0.286 ----- -0.319 RESID 71 (I): -0.717 -0.134 ----- -1.256 0.167 -0.012 RESID 72 (D): -2.698 0.333 ----- 0.552 -0.021 -0.324 RESID 73 (Y): -2.862 0.351 ----- -0.405 0.161 1.072 RESID 74 (D): -3.359 0.299 ----- -0.004 0.589 0.377 RESID 75 (I): 4.107 0.437 ----- 0.332 -0.275 0.484 RESID 76 (S): 5.464 1.105 ----- -1.656 0.919 0.069 RESID 77 (V): 0.347 0.484 ----- -0.089 1.566 1.021 RESID 78 (I): -3.257 0.454 ----- 0.297 2.677 1.055 RESID 79 (T): 1.938 -0.188 ----- 3.214 -0.294 0.112 RESID 80 (L): -0.353 -0.015 ----- -0.716 -3.082 -0.103 RESID 81 (I): -0.035 0.400 ----- -0.577 -0.810 0.444 RESID 82 (N): 1.746 -0.005 ----- -1.738 -0.692 0.098 RESID 83 (G): 4.819 ----- ----- 0.956 ----- 0.222 RESID 84 (G): -1.500 ----- ----- 0.406 ----- -0.129 RESID 85 (E): -0.572 0.015 ----- 0.042 0.050 0.098 RESID 86 (S): 0.561 0.010 ----- -0.835 -0.039 -0.256 RESID 87 (A): 3.588 0.212 ----- -1.750 0.569 -0.582 RESID 88 (P): ----- -0.071 ----- 0.574 -0.107 ----- RESID 89 (T): -1.272 0.090 ----- -1.362 0.730 0.039 RESID 90 (T): -2.571 -0.218 ----- 0.544 -1.271 -0.049 RESID 91 (L): 2.366 -0.077 ----- 0.581 -0.570 0.005 RESID 92 (T): 0.559 -0.031 ----- 0.226 -0.024 0.053 RESID 93 (Q): -1.614 0.026 ----- -0.042 -0.583 -0.091 RESID 94 (Q): -0.954 0.065 ----- -0.524 0.073 -0.023 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 75 Average Difference: 0.055 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 94 Average Difference: -0.104 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 88 Average Difference: 0.074 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 79 Average Difference: 0.027 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 77 Average Difference: -0.152 +/- 0.586 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.582 -0.182 RESID 4 (S): CA 58.290 58.290 57.537 0.753 RESID 4 (S): CB 63.790 63.790 64.324 -0.534 RESID 5 (E): N 121.960 121.960 120.706 1.254 RESID 5 (E): HA 4.410 4.410 4.395 0.015 RESID 5 (E): CA 55.610 55.610 55.787 -0.177 RESID 5 (E): CB 31.950 31.950 30.163 1.787 RESID 5 (E): H 8.450 8.450 8.411 0.039 RESID 6 (V): N 122.170 122.170 124.402 -2.232 RESID 6 (V): HA 4.070 4.070 4.187 -0.117 RESID 6 (V): CA 56.380 56.380 60.465 -4.085 RESID 6 (V): CB 29.500 29.500 32.965 -3.465 RESID 6 (V): H 8.260 8.260 8.403 -0.143 RESID 9 (L): N 123.830 123.830 125.553 -1.723 RESID 9 (L): HA 4.490 4.490 4.485 0.005 RESID 9 (L): CA 54.820 54.820 55.156 -0.336 RESID 9 (L): CB 41.930 41.930 42.171 -0.241 RESID 9 (L): H 7.770 7.770 8.430 -0.660 RESID 11 (D): HA 4.730 4.730 4.807 -0.077 RESID 11 (D): CA 53.060 53.060 53.430 -0.370 RESID 11 (D): CB 38.110 38.110 42.757 -4.647 RESID 12 (L): N 122.730 122.730 122.438 0.292 RESID 12 (L): HA 4.660 4.660 4.268 0.392 RESID 12 (L): CA 55.130 55.130 55.917 -0.787 RESID 12 (L): CB 43.390 43.390 42.692 0.698 RESID 12 (L): H 7.420 7.420 8.387 -0.967 RESID 13 (S): N 120.760 120.760 119.508 1.252 RESID 13 (S): HA 4.270 4.270 4.804 -0.534 RESID 13 (S): CA 56.880 56.880 57.398 -0.518 RESID 13 (S): CB 65.890 65.890 66.198 -0.309 RESID 13 (S): H 9.020 9.020 8.200 0.820 RESID 14 (F): N 119.920 119.920 119.726 0.194 RESID 14 (F): HA 5.510 5.510 4.972 0.538 RESID 14 (F): CA 56.760 56.760 56.779 -0.019 RESID 14 (F): CB 39.930 39.930 41.281 -1.351 RESID 14 (F): H 8.370 8.370 8.790 -0.420 RESID 15 (V): N 117.820 117.820 117.255 0.565 RESID 15 (V): HA 4.680 4.680 4.563 0.117 RESID 15 (V): CA 58.880 58.880 60.646 -1.766 RESID 15 (V): CB 36.900 36.900 35.269 1.631 RESID 15 (V): H 9.100 9.100 8.440 0.660 RESID 16 (D): N 116.850 116.850 118.039 -1.189 RESID 16 (D): HA 4.190 4.190 4.268 -0.078 RESID 16 (D): CA 54.550 54.550 55.545 -0.995 RESID 16 (D): CB 38.920 38.920 39.499 -0.579 RESID 16 (D): H 8.520 8.520 8.789 -0.269 RESID 17 (I): N 118.600 118.600 119.094 -0.494 RESID 17 (I): HA 4.150 4.150 3.939 0.211 RESID 17 (I): CA 63.190 63.190 62.754 0.436 RESID 17 (I): CB 37.770 37.770 38.442 -0.672 RESID 17 (I): H 8.150 8.150 7.916 0.234 RESID 18 (T): N 122.160 122.160 121.235 0.925 RESID 18 (T): HA 4.910 4.910 4.577 0.333 RESID 18 (T): CA 60.570 60.570 61.243 -0.673 RESID 18 (T): CB 70.600 70.600 70.594 0.006 RESID 18 (T): H 8.740 8.740 7.935 0.805 RESID 19 (D): N 115.600 115.600 120.965 -5.365 RESID 19 (D): HA 4.480 4.480 4.623 -0.143 RESID 19 (D): CA 54.880 54.880 55.738 -0.858 RESID 19 (D): CB 40.430 40.430 40.568 -0.138 RESID 19 (D): H 8.450 8.450 8.392 0.058 RESID 20 (S): N 108.500 108.500 114.332 -5.832 RESID 20 (S): HA 4.620 4.620 4.745 -0.125 RESID 20 (S): CA 57.660 57.660 58.016 -0.356 RESID 20 (S): CB 66.090 66.090 64.539 1.551 RESID 20 (S): H 8.120 8.120 7.901 0.220 RESID 21 (S): N 116.590 116.590 114.691 1.899 RESID 21 (S): HA 5.230 5.230 5.010 0.220 RESID 21 (S): CA 56.730 56.730 57.409 -0.679 RESID 21 (S): CB 66.730 66.730 65.284 1.446 RESID 21 (S): H 7.530 7.530 7.593 -0.063 RESID 22 (I): N 113.850 113.850 116.971 -3.121 RESID 22 (I): HA 4.490 4.490 4.704 -0.214 RESID 22 (I): CA 60.320 60.320 59.107 1.213 RESID 22 (I): CB 42.650 42.650 41.769 0.881 RESID 22 (I): H 8.210 8.210 7.943 0.267 RESID 23 (G): N 112.950 112.950 112.535 0.415 RESID 23 (G): CA 44.110 44.110 44.099 0.012 RESID 23 (G): H 8.300 8.300 8.495 -0.195 RESID 24 (L): N 123.740 123.740 126.173 -2.433 RESID 24 (L): HA 4.820 4.820 4.274 0.546 RESID 24 (L): CA 53.930 53.930 55.342 -1.411 RESID 24 (L): CB 42.470 42.470 42.174 0.296 RESID 24 (L): H 8.820 8.820 7.811 1.009 RESID 25 (R): N 119.980 119.980 125.011 -5.031 RESID 25 (R): HA 4.890 4.890 4.698 0.192 RESID 25 (R): CA 54.040 54.040 54.828 -0.788 RESID 25 (R): CB 33.850 33.850 34.261 -0.412 RESID 25 (R): H 8.570 8.570 7.913 0.657 RESID 26 (W): N 122.480 122.480 125.698 -3.218 RESID 26 (W): HA 4.840 4.840 5.076 -0.236 RESID 26 (W): CA 56.790 56.790 56.092 0.698 RESID 26 (W): CB 31.460 31.460 31.099 0.361 RESID 26 (W): H 7.960 7.960 7.549 0.411 RESID 27 (T): N 119.820 119.820 118.069 1.751 RESID 27 (T): HA 4.750 4.750 4.705 0.045 RESID 27 (T): CA 60.690 60.690 59.123 1.567 RESID 27 (T): CB 68.460 68.460 69.252 -0.792 RESID 27 (T): H 9.780 9.780 8.208 1.572 RESID 28 (P): HA 4.470 4.470 4.407 0.063 RESID 28 (P): CA 63.260 63.260 63.296 -0.036 RESID 28 (P): CB 31.980 31.980 32.146 -0.166 RESID 29 (L): N 124.220 124.220 122.282 1.938 RESID 29 (L): HA 4.490 4.490 4.441 0.049 RESID 29 (L): CA 54.150 54.150 54.723 -0.573 RESID 29 (L): CB 43.040 43.040 42.443 0.597 RESID 29 (L): H 8.570 8.570 8.142 0.428 RESID 30 (N): N 119.950 119.950 121.533 -1.583 RESID 30 (N): HA 4.700 4.700 4.442 0.258 RESID 30 (N): CA 53.570 53.570 55.794 -2.224 RESID 30 (N): CB 38.340 38.340 38.530 -0.190 RESID 30 (N): H 8.630 8.630 8.907 -0.277 RESID 31 (S): N 114.290 114.290 114.303 -0.013 RESID 31 (S): HA 4.560 4.560 4.421 0.139 RESID 31 (S): CA 57.500 57.500 58.834 -1.334 RESID 31 (S): CB 63.480 63.480 63.541 -0.061 RESID 31 (S): H 8.090 8.090 8.051 0.039 RESID 32 (S): HA 4.560 4.560 4.385 0.175 RESID 32 (S): CA 58.140 58.140 58.531 -0.391 RESID 32 (S): CB 63.730 63.730 63.755 -0.025 RESID 33 (T): N 114.160 114.160 118.216 -4.056 RESID 33 (T): HA 4.300 4.300 4.252 0.048 RESID 33 (T): CA 63.620 63.620 62.724 0.896 RESID 33 (T): CB 69.530 69.530 69.305 0.225 RESID 33 (T): H 8.000 8.000 8.150 -0.150 RESID 34 (I): N 121.090 121.090 126.385 -5.295 RESID 34 (I): HA 4.300 4.300 4.396 -0.096 RESID 34 (I): CA 61.920 61.920 59.342 2.578 RESID 34 (I): CB 38.080 38.080 36.071 2.009 RESID 34 (I): H 7.980 7.980 8.369 -0.389 RESID 35 (I): N 126.230 126.230 121.801 4.429 RESID 35 (I): HA 4.220 4.220 4.510 -0.290 RESID 35 (I): CA 61.720 61.720 59.293 2.427 RESID 35 (I): CB 38.790 38.790 41.629 -2.839 RESID 35 (I): H 8.810 8.810 7.548 1.262 RESID 36 (G): CA 45.520 45.520 45.735 -0.215 RESID 37 (Y): N 120.400 120.400 127.872 -7.472 RESID 37 (Y): HA 5.070 5.070 4.573 0.497 RESID 37 (Y): CA 57.930 57.930 56.160 1.770 RESID 37 (Y): CB 38.950 38.950 39.666 -0.716 RESID 37 (Y): H 7.340 7.340 7.879 -0.539 RESID 38 (R): HA 5.150 5.150 4.174 0.976 RESID 38 (R): CA 54.450 54.450 54.210 0.240 RESID 38 (R): CB 31.530 31.530 31.507 0.023 RESID 39 (I): N 129.570 129.570 120.649 8.921 RESID 39 (I): HA 5.060 5.060 4.324 0.736 RESID 39 (I): CA 60.030 60.030 59.544 0.486 RESID 39 (I): CB 40.780 40.780 39.128 1.652 RESID 39 (I): H 9.040 9.040 7.365 1.675 RESID 40 (T): N 120.430 120.430 117.631 2.799 RESID 40 (T): HA 5.210 5.210 4.603 0.607 RESID 40 (T): CA 61.130 61.130 61.366 -0.236 RESID 40 (T): CB 71.090 71.090 71.177 -0.088 RESID 40 (T): H 8.880 8.880 7.973 0.907 RESID 41 (V): HA 5.030 5.030 4.565 0.465 RESID 41 (V): CA 61.280 61.280 60.154 1.126 RESID 41 (V): CB 33.800 33.800 34.330 -0.530 RESID 41 (V): H 8.820 8.820 8.632 0.188 RESID 42 (V): N 127.670 127.670 126.722 0.948 RESID 42 (V): HA 4.650 4.650 4.364 0.286 RESID 42 (V): CA 60.320 60.320 60.213 0.107 RESID 42 (V): CB 35.800 35.800 36.080 -0.280 RESID 42 (V): H 9.100 9.100 9.238 -0.138 RESID 43 (A): N 131.340 131.340 129.108 2.232 RESID 43 (A): HA 4.410 4.410 3.901 0.509 RESID 43 (A): CA 52.420 52.420 50.960 1.460 RESID 43 (A): CB 18.750 18.750 19.710 -0.960 RESID 43 (A): H 9.420 9.420 8.514 0.906 RESID 44 (A): N 126.040 126.040 125.105 0.935 RESID 44 (A): HA 4.120 4.120 4.283 -0.163 RESID 44 (A): CA 53.790 53.790 53.391 0.400 RESID 44 (A): CB 18.680 18.680 19.845 -1.165 RESID 44 (A): H 8.260 8.260 7.952 0.308 RESID 45 (G): CA 45.620 45.620 45.319 0.301 RESID 45 (G): H 8.700 8.700 8.307 0.393 RESID 46 (E): N 119.650 119.650 118.406 1.244 RESID 46 (E): HA 4.470 4.470 4.443 0.027 RESID 46 (E): CA 55.870 55.870 55.250 0.620 RESID 46 (E): CB 30.520 30.520 32.288 -1.768 RESID 46 (E): H 8.110 8.110 7.461 0.649 RESID 47 (G): N 107.160 107.160 109.621 -2.461 RESID 47 (G): CA 45.910 45.910 45.721 0.189 RESID 47 (G): H 8.400 8.400 8.673 -0.273 RESID 48 (I): N 120.010 120.010 121.286 -1.276 RESID 48 (I): HA 4.620 4.620 4.315 0.305 RESID 48 (I): CA 58.500 58.500 58.115 0.384 RESID 48 (I): CB 39.400 39.400 41.322 -1.922 RESID 48 (I): H 7.440 7.440 7.474 -0.034 RESID 49 (P): HA 4.530 4.530 4.514 0.016 RESID 49 (P): CA 63.590 63.590 61.971 1.619 RESID 49 (P): CB 31.880 31.880 32.223 -0.343 RESID 50 (I): N 122.120 122.120 120.302 1.818 RESID 50 (I): HA 4.150 4.150 3.995 0.155 RESID 50 (I): CA 63.310 63.310 61.416 1.894 RESID 50 (I): CB 38.020 38.020 38.614 -0.594 RESID 50 (I): H 8.720 8.720 8.076 0.644 RESID 51 (F): HA 4.770 4.770 4.369 0.401 RESID 51 (F): CA 57.900 57.900 57.713 0.187 RESID 51 (F): CB 41.870 41.870 39.606 2.264 RESID 52 (E): HA 5.350 5.350 4.098 1.252 RESID 52 (E): CA 55.140 55.140 55.599 -0.459 RESID 52 (E): CB 32.030 32.030 30.088 1.942 RESID 53 (D): N 122.750 122.750 121.576 1.174 RESID 53 (D): HA 5.000 5.000 4.777 0.223 RESID 53 (D): CA 52.950 52.950 52.936 0.014 RESID 53 (D): CB 44.770 44.770 43.797 0.973 RESID 53 (D): H 8.850 8.850 8.100 0.750 RESID 54 (F): N 121.100 121.100 119.122 1.978 RESID 54 (F): HA 5.380 5.380 4.469 0.911 RESID 54 (F): CA 56.180 56.180 57.034 -0.854 RESID 54 (F): CB 42.110 42.110 40.150 1.960 RESID 54 (F): H 8.770 8.770 8.517 0.253 RESID 55 (V): N 125.760 125.760 124.171 1.589 RESID 55 (V): HA 4.320 4.320 4.330 -0.010 RESID 55 (V): CA 59.140 59.140 59.620 -0.480 RESID 55 (V): CB 34.940 34.940 36.261 -1.321 RESID 55 (V): H 8.290 8.290 7.852 0.438 RESID 56 (D): N 127.100 127.100 128.158 -1.058 RESID 56 (D): HA 4.560 4.560 4.629 -0.069 RESID 56 (D): CA 54.980 54.980 54.542 0.438 RESID 56 (D): CB 42.730 42.730 41.482 1.248 RESID 56 (D): H 8.460 8.460 8.559 -0.099 RESID 57 (S): N 119.630 119.630 118.805 0.825 RESID 57 (S): HA 4.330 4.330 4.422 -0.092 RESID 57 (S): CA 60.630 60.630 61.913 -1.283 RESID 57 (S): CB 62.680 62.680 63.327 -0.647 RESID 57 (S): H 8.260 8.260 8.830 -0.570 RESID 58 (S): N 117.030 117.030 116.693 0.337 RESID 58 (S): HA 4.400 4.400 4.256 0.144 RESID 58 (S): CA 60.430 60.430 60.927 -0.497 RESID 58 (S): CB 63.700 63.700 62.691 1.010 RESID 58 (S): H 9.080 9.080 8.379 0.701 RESID 59 (V): N 119.350 119.350 119.638 -0.288 RESID 59 (V): HA 3.790 3.790 3.577 0.213 RESID 59 (V): CA 65.670 65.670 64.298 1.372 RESID 59 (V): CB 32.400 32.400 31.677 0.723 RESID 59 (V): H 7.570 7.570 7.620 -0.050 RESID 60 (G): N 104.070 104.070 106.247 -2.177 RESID 60 (G): CA 44.430 44.430 45.291 -0.861 RESID 60 (G): H 6.120 6.120 7.713 -1.593 RESID 61 (Y): N 117.690 117.690 112.587 5.103 RESID 61 (Y): HA 5.030 5.030 4.456 0.574 RESID 61 (Y): CA 56.320 56.320 54.883 1.437 RESID 61 (Y): CB 41.700 41.700 39.770 1.930 RESID 61 (Y): H 6.080 6.080 6.751 -0.671 RESID 62 (Y): N 126.650 126.650 120.510 6.140 RESID 62 (Y): HA 4.440 4.440 4.891 -0.451 RESID 62 (Y): CA 58.560 58.560 57.678 0.882 RESID 62 (Y): CB 43.550 43.550 43.117 0.433 RESID 62 (Y): H 8.440 8.440 8.826 -0.386 RESID 63 (T): N 122.160 122.160 118.913 3.247 RESID 63 (T): HA 4.780 4.780 4.710 0.070 RESID 63 (T): CA 61.610 61.610 61.018 0.592 RESID 63 (T): CB 69.810 69.810 70.045 -0.235 RESID 63 (T): H 7.380 7.380 7.240 0.140 RESID 64 (V): N 127.940 127.940 125.253 2.687 RESID 64 (V): HA 3.660 3.660 4.625 -0.965 RESID 64 (V): CA 61.840 61.840 60.651 1.189 RESID 64 (V): CB 31.840 31.840 32.351 -0.511 RESID 64 (V): H 8.860 8.860 8.353 0.507 RESID 65 (T): N 116.150 116.150 116.677 -0.527 RESID 65 (T): HA 4.640 4.640 5.140 -0.500 RESID 65 (T): CA 59.470 59.470 59.741 -0.271 RESID 65 (T): CB 71.160 71.160 70.944 0.216 RESID 65 (T): H 7.290 7.290 8.178 -0.888 RESID 66 (G): N 105.560 105.560 108.851 -3.291 RESID 66 (G): CA 45.860 45.860 44.848 1.012 RESID 66 (G): H 8.450 8.450 8.337 0.113 RESID 67 (L): N 119.080 119.080 122.054 -2.974 RESID 67 (L): HA 4.180 4.180 3.851 0.329 RESID 67 (L): CA 53.380 53.380 53.466 -0.086 RESID 67 (L): CB 41.630 41.630 40.570 1.060 RESID 67 (L): H 7.850 7.850 7.428 0.422 RESID 68 (E): N 120.030 120.030 124.198 -4.168 RESID 68 (E): HA 4.920 4.920 4.380 0.540 RESID 68 (E): CA 52.510 52.510 54.570 -2.060 RESID 68 (E): CB 31.040 31.040 29.094 1.946 RESID 68 (E): H 8.500 8.500 8.388 0.112 RESID 69 (P): HA 4.470 4.470 4.417 0.053 RESID 69 (P): CA 62.740 62.740 63.141 -0.401 RESID 69 (P): CB 31.410 31.410 32.204 -0.794 RESID 70 (G): N 106.940 106.940 109.205 -2.265 RESID 70 (G): CA 45.830 45.830 45.541 0.289 RESID 70 (G): H 8.500 8.500 8.805 -0.305 RESID 71 (I): N 120.080 120.080 120.683 -0.603 RESID 71 (I): HA 4.080 4.080 4.250 -0.170 RESID 71 (I): CA 58.710 58.710 59.976 -1.266 RESID 71 (I): CB 40.410 40.410 40.424 -0.014 RESID 71 (I): H 7.510 7.510 7.524 -0.014 RESID 72 (D): N 124.920 124.920 126.877 -1.957 RESID 72 (D): HA 4.930 4.930 4.647 0.283 RESID 72 (D): CA 54.260 54.260 53.638 0.622 RESID 72 (D): CB 41.120 41.120 41.284 -0.164 RESID 72 (D): H 8.190 8.190 8.519 -0.329 RESID 73 (Y): N 122.440 122.440 125.203 -2.763 RESID 73 (Y): HA 5.070 5.070 4.764 0.306 RESID 73 (Y): CA 57.390 57.390 57.772 -0.382 RESID 73 (Y): CB 40.550 40.550 40.511 0.039 RESID 73 (Y): H 9.310 9.310 8.431 0.879 RESID 74 (D): N 122.980 122.980 126.286 -3.306 RESID 74 (D): HA 5.220 5.220 4.959 0.261 RESID 74 (D): CA 53.900 53.900 54.048 -0.148 RESID 74 (D): CB 42.120 42.120 41.784 0.336 RESID 74 (D): H 9.290 9.290 9.026 0.264 RESID 75 (I): N 124.270 124.270 119.866 4.404 RESID 75 (I): HA 5.470 5.470 4.894 0.576 RESID 75 (I): CA 58.400 58.400 58.312 0.088 RESID 75 (I): CB 40.900 40.900 40.338 0.562 RESID 75 (I): H 8.810 8.810 8.382 0.428 RESID 76 (S): N 121.300 121.300 116.402 4.898 RESID 76 (S): HA 5.800 5.800 4.725 1.075 RESID 76 (S): CA 56.340 56.340 57.943 -1.603 RESID 76 (S): CB 66.180 66.180 64.629 1.551 RESID 76 (S): H 8.760 8.760 8.919 -0.159 RESID 77 (V): N 124.740 124.740 126.207 -1.467 RESID 77 (V): HA 4.760 4.760 4.484 0.276 RESID 77 (V): CA 61.190 61.190 60.740 0.450 RESID 77 (V): CB 33.270 33.270 32.822 0.448 RESID 77 (V): H 9.420 9.420 8.535 0.885 RESID 78 (I): N 126.300 126.300 130.799 -4.499 RESID 78 (I): HA 4.710 4.710 4.199 0.511 RESID 78 (I): CA 61.160 61.160 60.353 0.807 RESID 78 (I): CB 41.050 41.050 37.843 3.207 RESID 78 (I): H 9.370 9.370 8.486 0.884 RESID 79 (T): N 122.350 122.350 120.127 2.223 RESID 79 (T): HA 4.280 4.280 3.930 0.350 RESID 79 (T): CA 64.260 64.260 61.865 2.395 RESID 79 (T): CB 69.130 69.130 69.144 -0.014 RESID 79 (T): H 8.550 8.550 8.153 0.397 RESID 80 (L): N 128.900 128.900 130.349 -1.449 RESID 80 (L): HA 4.730 4.730 4.727 0.003 RESID 80 (L): CA 54.060 54.060 54.487 -0.427 RESID 80 (L): CB 41.470 41.470 44.437 -2.967 RESID 80 (L): H 8.660 8.660 8.286 0.374 RESID 81 (I): N 121.640 121.640 120.907 0.733 RESID 81 (I): HA 4.870 4.870 4.460 0.410 RESID 81 (I): CA 59.300 59.300 60.082 -0.782 RESID 81 (I): CB 40.510 40.510 41.563 -1.054 RESID 81 (I): H 8.350 8.350 7.860 0.490 RESID 82 (N): N 123.240 123.240 123.847 -0.607 RESID 82 (N): HA 4.640 4.640 4.539 0.101 RESID 82 (N): CA 53.450 53.450 54.199 -0.749 RESID 82 (N): CB 38.940 38.940 38.876 0.064 RESID 82 (N): H 8.820 8.820 8.666 0.154 RESID 83 (G): N 112.680 112.680 109.535 3.145 RESID 83 (G): CA 45.420 45.420 45.207 0.213 RESID 83 (G): H 8.630 8.630 8.342 0.288 RESID 84 (G): N 108.560 108.560 111.372 -2.812 RESID 84 (G): CA 45.190 45.190 44.723 0.467 RESID 84 (G): H 8.280 8.280 8.524 -0.244 RESID 85 (E): N 120.690 120.690 120.110 0.580 RESID 85 (E): HA 4.320 4.320 4.247 0.073 RESID 85 (E): CA 56.480 56.480 56.710 -0.230 RESID 85 (E): CB 30.480 30.480 30.219 0.261 RESID 85 (E): H 8.460 8.460 8.363 0.097 RESID 86 (S): N 116.860 116.860 117.782 -0.922 RESID 86 (S): HA 4.430 4.430 4.422 0.008 RESID 86 (S): CA 57.920 57.920 59.416 -1.496 RESID 86 (S): CB 63.720 63.720 63.557 0.163 RESID 86 (S): H 8.350 8.350 8.405 -0.055 RESID 87 (A): N 126.890 126.890 125.000 1.890 RESID 87 (A): HA 4.580 4.580 4.376 0.204 RESID 87 (A): CA 50.450 50.450 51.122 -0.672 RESID 87 (A): CB 18.110 18.110 18.505 -0.395 RESID 87 (A): H 8.240 8.240 8.285 -0.045 RESID 88 (P): HA 4.470 4.470 4.517 -0.047 RESID 88 (P): CA 62.960 62.960 62.788 0.172 RESID 88 (P): CB 31.460 31.460 32.242 -0.782 RESID 89 (T): N 114.280 114.280 118.970 -4.690 RESID 89 (T): HA 4.340 4.340 4.464 -0.124 RESID 89 (T): CA 62.320 62.320 62.027 0.293 RESID 89 (T): CB 69.530 69.530 69.724 -0.194 RESID 89 (T): H 8.270 8.270 8.342 -0.072 RESID 90 (T): N 116.290 116.290 121.373 -5.083 RESID 90 (T): HA 4.330 4.330 4.411 -0.081 RESID 90 (T): CA 61.890 61.890 61.828 0.062 RESID 90 (T): CB 69.500 69.500 69.567 -0.067 RESID 90 (T): H 8.090 8.090 8.360 -0.270 RESID 91 (L): N 124.660 124.660 122.614 2.046 RESID 91 (L): HA 4.410 4.410 4.446 -0.036 RESID 91 (L): CA 55.590 55.590 55.252 0.338 RESID 91 (L): CB 41.600 41.600 42.492 -0.892 RESID 91 (L): H 8.290 8.290 8.436 -0.146 RESID 92 (T): N 115.030 115.030 115.820 -0.790 RESID 92 (T): HA 4.300 4.300 4.414 -0.114 RESID 92 (T): CA 61.890 61.890 61.004 0.886 RESID 92 (T): CB 69.500 69.500 69.805 -0.304 RESID 92 (T): H 8.100 8.100 8.193 -0.093 RESID 93 (Q): N 123.200 123.200 121.440 1.760 RESID 93 (Q): HA 4.350 4.350 4.448 -0.098 RESID 93 (Q): CA 55.720 55.720 55.684 0.036 RESID 93 (Q): CB 29.050 29.050 29.712 -0.662 RESID 93 (Q): H 8.380 8.380 8.414 -0.034 RESID 94 (Q): N 122.720 122.720 123.008 -0.288 RESID 94 (Q): HA 4.400 4.400 4.268 0.132 RESID 94 (Q): CA 55.780 55.780 56.800 -1.020 RESID 94 (Q): CB 29.100 29.100 29.055 0.045 RESID 94 (Q): H 8.480 8.480 8.417 0.063 N HA C CA CB H RESID 5 (E): 1.254 0.015 ----- -0.177 1.787 0.039 RESID 6 (V): -2.232 -0.117 ----- -4.085 -3.465 -0.143 RESID 9 (L): -1.723 0.005 ----- -0.336 -0.241 -0.660 RESID 11 (D): ----- -0.077 ----- -0.370 -4.647 ----- RESID 12 (L): 0.292 0.392 ----- -0.787 0.698 -0.967 RESID 13 (S): 1.252 -0.534 ----- -0.518 -0.309 0.820 RESID 14 (F): 0.194 0.538 ----- -0.019 -1.351 -0.420 RESID 15 (V): 0.565 0.117 ----- -1.766 1.631 0.660 RESID 16 (D): -1.189 -0.078 ----- -0.995 -0.579 -0.269 RESID 17 (I): -0.494 0.211 ----- 0.436 -0.672 0.234 RESID 18 (T): 0.925 0.333 ----- -0.673 0.006 0.805 RESID 19 (D): -5.365 -0.143 ----- -0.858 -0.138 0.058 RESID 20 (S): -5.832 -0.125 ----- -0.356 1.551 0.220 RESID 21 (S): 1.899 0.220 ----- -0.679 1.446 -0.063 RESID 22 (I): -3.121 -0.214 ----- 1.213 0.881 0.267 RESID 23 (G): 0.415 ----- ----- 0.012 ----- -0.195 RESID 24 (L): -2.433 0.546 ----- -1.411 0.296 1.009 RESID 25 (R): -5.031 0.192 ----- -0.788 -0.412 0.657 RESID 26 (W): -3.218 -0.236 ----- 0.698 0.361 0.411 RESID 27 (T): 1.751 0.045 ----- 1.567 -0.792 1.572 RESID 28 (P): ----- 0.063 ----- -0.036 -0.166 ----- RESID 29 (L): 1.938 0.049 ----- -0.573 0.597 0.428 RESID 30 (N): -1.583 0.258 ----- -2.224 -0.190 -0.277 RESID 31 (S): -0.013 0.139 ----- -1.334 -0.061 0.039 RESID 32 (S): ----- 0.175 ----- -0.391 -0.025 ----- RESID 33 (T): -4.056 0.048 ----- 0.896 0.225 -0.150 RESID 34 (I): -5.295 -0.096 ----- 2.578 2.009 -0.389 RESID 35 (I): 4.429 -0.290 ----- 2.427 -2.839 1.262 RESID 36 (G): ----- ----- ----- -0.215 ----- ----- RESID 37 (Y): -7.472 0.497 ----- 1.770 -0.716 -0.539 RESID 38 (R): ----- 0.976 ----- 0.240 0.023 ----- RESID 39 (I): 8.921 0.736 ----- 0.486 1.652 1.675 RESID 40 (T): 2.799 0.607 ----- -0.236 -0.088 0.907 RESID 41 (V): ----- 0.465 ----- 1.126 -0.530 0.188 RESID 42 (V): 0.948 0.286 ----- 0.107 -0.280 -0.138 RESID 43 (A): 2.232 0.509 ----- 1.460 -0.960 0.906 RESID 44 (A): 0.935 -0.163 ----- 0.400 -1.165 0.308 RESID 45 (G): ----- ----- ----- 0.301 ----- 0.393 RESID 46 (E): 1.244 0.027 ----- 0.620 -1.768 0.649 RESID 47 (G): -2.461 ----- ----- 0.189 ----- -0.273 RESID 48 (I): -1.276 0.305 ----- 0.384 -1.922 -0.034 RESID 49 (P): ----- 0.016 ----- 1.619 -0.343 ----- RESID 50 (I): 1.818 0.155 ----- 1.894 -0.594 0.644 RESID 51 (F): ----- 0.401 ----- 0.187 2.264 ----- RESID 52 (E): ----- 1.252 ----- -0.459 1.942 ----- RESID 53 (D): 1.174 0.223 ----- 0.014 0.973 0.750 RESID 54 (F): 1.978 0.911 ----- -0.854 1.960 0.253 RESID 55 (V): 1.589 -0.010 ----- -0.480 -1.321 0.438 RESID 56 (D): -1.058 -0.069 ----- 0.438 1.248 -0.099 RESID 57 (S): 0.825 -0.092 ----- -1.283 -0.647 -0.570 RESID 58 (S): 0.337 0.144 ----- -0.497 1.010 0.701 RESID 59 (V): -0.288 0.213 ----- 1.372 0.723 -0.050 RESID 60 (G): -2.177 ----- ----- -0.861 ----- -1.593 RESID 61 (Y): 5.103 0.574 ----- 1.437 1.930 -0.671 RESID 62 (Y): 6.140 -0.451 ----- 0.882 0.433 -0.386 RESID 63 (T): 3.247 0.070 ----- 0.592 -0.235 0.140 RESID 64 (V): 2.687 -0.965 ----- 1.189 -0.511 0.507 RESID 65 (T): -0.527 -0.500 ----- -0.271 0.216 -0.888 RESID 66 (G): -3.291 ----- ----- 1.012 ----- 0.113 RESID 67 (L): -2.974 0.329 ----- -0.086 1.060 0.422 RESID 68 (E): -4.168 0.540 ----- -2.060 1.946 0.112 RESID 69 (P): ----- 0.053 ----- -0.401 -0.794 ----- RESID 70 (G): -2.265 ----- ----- 0.289 ----- -0.305 RESID 71 (I): -0.603 -0.170 ----- -1.266 -0.014 -0.014 RESID 72 (D): -1.957 0.283 ----- 0.622 -0.164 -0.329 RESID 73 (Y): -2.763 0.306 ----- -0.382 0.039 0.879 RESID 74 (D): -3.306 0.261 ----- -0.148 0.336 0.264 RESID 75 (I): 4.404 0.576 ----- 0.088 0.562 0.428 RESID 76 (S): 4.898 1.075 ----- -1.603 1.551 -0.159 RESID 77 (V): -1.467 0.276 ----- 0.450 0.448 0.885 RESID 78 (I): -4.499 0.511 ----- 0.807 3.207 0.884 RESID 79 (T): 2.223 0.350 ----- 2.395 -0.014 0.397 RESID 80 (L): -1.449 0.003 ----- -0.427 -2.967 0.374 RESID 81 (I): 0.733 0.410 ----- -0.782 -1.054 0.490 RESID 82 (N): -0.607 0.101 ----- -0.749 0.064 0.154 RESID 83 (G): 3.145 ----- ----- 0.213 ----- 0.288 RESID 84 (G): -2.812 ----- ----- 0.467 ----- -0.244 RESID 85 (E): 0.580 0.073 ----- -0.230 0.261 0.097 RESID 86 (S): -0.922 0.008 ----- -1.496 0.163 -0.055 RESID 87 (A): 1.890 0.204 ----- -0.672 -0.395 -0.045 RESID 88 (P): ----- -0.047 ----- 0.172 -0.782 ----- RESID 89 (T): -4.690 -0.124 ----- 0.293 -0.194 -0.072 RESID 90 (T): -5.083 -0.081 ----- 0.062 -0.067 -0.270 RESID 91 (L): 2.046 -0.036 ----- 0.338 -0.892 -0.146 RESID 92 (T): -0.790 -0.114 ----- 0.886 -0.304 -0.093 RESID 93 (Q): 1.760 -0.098 ----- 0.036 -0.662 -0.034 RESID 94 (Q): -0.288 0.132 ----- -1.020 0.045 0.063 DATA CS_STAT_INFO N RMS: 3.014 ppm Count: 75 Average Difference: 0.296 +/- 3.020 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 94 Average Difference: -0.130 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 88 Average Difference: -0.006 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 79 Average Difference: 0.003 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 77 Average Difference: -0.159 +/- 0.555 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.734 -0.334 RESID 4 (S): CA 58.290 58.290 58.612 -0.322 RESID 4 (S): CB 63.790 63.790 63.784 0.006 RESID 5 (E): N 121.960 121.960 124.056 -2.096 RESID 5 (E): HA 4.410 4.410 4.494 -0.084 RESID 5 (E): CA 55.610 55.610 56.154 -0.543 RESID 5 (E): CB 31.950 31.950 30.468 1.482 RESID 5 (E): H 8.450 8.450 8.313 0.137 RESID 6 (V): N 122.170 122.170 122.917 -0.747 RESID 6 (V): HA 4.070 4.070 4.310 -0.240 RESID 6 (V): CA 56.380 56.380 60.022 -3.642 RESID 6 (V): CB 29.500 29.500 32.207 -2.707 RESID 6 (V): H 8.260 8.260 8.347 -0.087 RESID 9 (L): N 123.830 123.830 120.863 2.967 RESID 9 (L): HA 4.490 4.490 4.391 0.099 RESID 9 (L): CA 54.820 54.820 54.912 -0.092 RESID 9 (L): CB 41.930 41.930 41.880 0.050 RESID 9 (L): H 7.770 7.770 7.771 -0.001 RESID 11 (D): HA 4.730 4.730 4.898 -0.168 RESID 11 (D): CA 53.060 53.060 53.454 -0.394 RESID 11 (D): CB 38.110 38.110 42.139 -4.029 RESID 12 (L): N 122.730 122.730 121.892 0.838 RESID 12 (L): HA 4.660 4.660 4.356 0.304 RESID 12 (L): CA 55.130 55.130 55.684 -0.554 RESID 12 (L): CB 43.390 43.390 43.015 0.375 RESID 12 (L): H 7.420 7.420 8.397 -0.977 RESID 13 (S): N 120.760 120.760 118.196 2.564 RESID 13 (S): HA 4.270 4.270 4.771 -0.501 RESID 13 (S): CA 56.880 56.880 57.307 -0.427 RESID 13 (S): CB 65.890 65.890 66.211 -0.321 RESID 13 (S): H 9.020 9.020 8.191 0.829 RESID 14 (F): N 119.920 119.920 119.617 0.303 RESID 14 (F): HA 5.510 5.510 4.936 0.574 RESID 14 (F): CA 56.760 56.760 56.883 -0.123 RESID 14 (F): CB 39.930 39.930 41.411 -1.481 RESID 14 (F): H 8.370 8.370 8.833 -0.463 RESID 15 (V): N 117.820 117.820 115.968 1.852 RESID 15 (V): HA 4.680 4.680 4.614 0.066 RESID 15 (V): CA 58.880 58.880 60.557 -1.677 RESID 15 (V): CB 36.900 36.900 35.892 1.008 RESID 15 (V): H 9.100 9.100 8.521 0.579 RESID 16 (D): N 116.850 116.850 118.519 -1.669 RESID 16 (D): HA 4.190 4.190 4.300 -0.110 RESID 16 (D): CA 54.550 54.550 55.440 -0.889 RESID 16 (D): CB 38.920 38.920 39.509 -0.589 RESID 16 (D): H 8.520 8.520 8.804 -0.284 RESID 17 (I): N 118.600 118.600 119.187 -0.587 RESID 17 (I): HA 4.150 4.150 3.933 0.217 RESID 17 (I): CA 63.190 63.190 63.007 0.183 RESID 17 (I): CB 37.770 37.770 38.522 -0.752 RESID 17 (I): H 8.150 8.150 7.926 0.224 RESID 18 (T): N 122.160 122.160 121.775 0.385 RESID 18 (T): HA 4.910 4.910 4.544 0.366 RESID 18 (T): CA 60.570 60.570 61.224 -0.654 RESID 18 (T): CB 70.600 70.600 70.348 0.252 RESID 18 (T): H 8.740 8.740 8.001 0.739 RESID 19 (D): N 115.600 115.600 120.578 -4.978 RESID 19 (D): HA 4.480 4.480 4.660 -0.180 RESID 19 (D): CA 54.880 54.880 55.753 -0.873 RESID 19 (D): CB 40.430 40.430 40.828 -0.398 RESID 19 (D): H 8.450 8.450 8.359 0.091 RESID 20 (S): N 108.500 108.500 113.948 -5.448 RESID 20 (S): HA 4.620 4.620 4.744 -0.124 RESID 20 (S): CA 57.660 57.660 58.071 -0.411 RESID 20 (S): CB 66.090 66.090 64.585 1.505 RESID 20 (S): H 8.120 8.120 7.942 0.178 RESID 21 (S): N 116.590 116.590 114.854 1.736 RESID 21 (S): HA 5.230 5.230 5.497 -0.267 RESID 21 (S): CA 56.730 56.730 56.876 -0.146 RESID 21 (S): CB 66.730 66.730 65.300 1.430 RESID 21 (S): H 7.530 7.530 7.537 -0.007 RESID 22 (I): N 113.850 113.850 116.846 -2.996 RESID 22 (I): HA 4.490 4.490 4.698 -0.208 RESID 22 (I): CA 60.320 60.320 59.317 1.003 RESID 22 (I): CB 42.650 42.650 42.096 0.554 RESID 22 (I): H 8.210 8.210 8.014 0.196 RESID 23 (G): N 112.950 112.950 112.249 0.701 RESID 23 (G): CA 44.110 44.110 43.952 0.158 RESID 23 (G): H 8.300 8.300 8.480 -0.180 RESID 24 (L): N 123.740 123.740 126.146 -2.406 RESID 24 (L): HA 4.820 4.820 4.142 0.678 RESID 24 (L): CA 53.930 53.930 55.314 -1.384 RESID 24 (L): CB 42.470 42.470 41.795 0.675 RESID 24 (L): H 8.820 8.820 7.760 1.060 RESID 25 (R): N 119.980 119.980 124.807 -4.827 RESID 25 (R): HA 4.890 4.890 5.195 -0.305 RESID 25 (R): CA 54.040 54.040 55.204 -1.164 RESID 25 (R): CB 33.850 33.850 34.468 -0.618 RESID 25 (R): H 8.570 8.570 7.995 0.575 RESID 26 (W): N 122.480 122.480 126.327 -3.847 RESID 26 (W): HA 4.840 4.840 5.097 -0.257 RESID 26 (W): CA 56.790 56.790 54.810 1.980 RESID 26 (W): CB 31.460 31.460 31.368 0.092 RESID 26 (W): H 7.960 7.960 8.452 -0.492 RESID 27 (T): N 119.820 119.820 118.164 1.656 RESID 27 (T): HA 4.750 4.750 4.319 0.431 RESID 27 (T): CA 60.690 60.690 59.771 0.919 RESID 27 (T): CB 68.460 68.460 68.699 -0.239 RESID 27 (T): H 9.780 9.780 8.047 1.733 RESID 28 (P): HA 4.470 4.470 2.982 1.488 RESID 28 (P): CA 63.260 63.260 62.379 0.881 RESID 28 (P): CB 31.980 31.980 31.866 0.115 RESID 29 (L): N 124.220 124.220 121.348 2.872 RESID 29 (L): HA 4.490 4.490 4.305 0.185 RESID 29 (L): CA 54.150 54.150 54.408 -0.258 RESID 29 (L): CB 43.040 43.040 42.090 0.950 RESID 29 (L): H 8.570 8.570 8.007 0.563 RESID 30 (N): N 119.950 119.950 122.734 -2.784 RESID 30 (N): HA 4.700 4.700 4.370 0.330 RESID 30 (N): CA 53.570 53.570 55.895 -2.325 RESID 30 (N): CB 38.340 38.340 38.437 -0.097 RESID 30 (N): H 8.630 8.630 8.882 -0.252 RESID 31 (S): N 114.290 114.290 113.295 0.995 RESID 31 (S): HA 4.560 4.560 4.414 0.146 RESID 31 (S): CA 57.500 57.500 59.237 -1.737 RESID 31 (S): CB 63.480 63.480 63.467 0.013 RESID 31 (S): H 8.090 8.090 7.985 0.105 RESID 32 (S): HA 4.560 4.560 4.448 0.112 RESID 32 (S): CA 58.140 58.140 59.267 -1.127 RESID 32 (S): CB 63.730 63.730 63.766 -0.036 RESID 33 (T): N 114.160 114.160 119.258 -5.098 RESID 33 (T): HA 4.300 4.300 4.251 0.049 RESID 33 (T): CA 63.620 63.620 62.895 0.725 RESID 33 (T): CB 69.530 69.530 69.500 0.030 RESID 33 (T): H 8.000 8.000 8.253 -0.253 RESID 34 (I): N 121.090 121.090 125.217 -4.127 RESID 34 (I): HA 4.300 4.300 4.203 0.097 RESID 34 (I): CA 61.920 61.920 59.919 2.001 RESID 34 (I): CB 38.080 38.080 36.124 1.956 RESID 34 (I): H 7.980 7.980 8.566 -0.586 RESID 35 (I): N 126.230 126.230 123.305 2.925 RESID 35 (I): HA 4.220 4.220 4.486 -0.266 RESID 35 (I): CA 61.720 61.720 58.407 3.313 RESID 35 (I): CB 38.790 38.790 41.362 -2.572 RESID 35 (I): H 8.810 8.810 7.342 1.468 RESID 36 (G): CA 45.520 45.520 45.212 0.308 RESID 37 (Y): N 120.400 120.400 124.396 -3.996 RESID 37 (Y): HA 5.070 5.070 4.447 0.623 RESID 37 (Y): CA 57.930 57.930 58.561 -0.631 RESID 37 (Y): CB 38.950 38.950 39.522 -0.572 RESID 37 (Y): H 7.340 7.340 7.877 -0.537 RESID 38 (R): HA 5.150 5.150 4.794 0.356 RESID 38 (R): CA 54.450 54.450 54.515 -0.065 RESID 38 (R): CB 31.530 31.530 31.782 -0.251 RESID 39 (I): N 129.570 129.570 124.831 4.739 RESID 39 (I): HA 5.060 5.060 4.426 0.634 RESID 39 (I): CA 60.030 60.030 60.226 -0.196 RESID 39 (I): CB 40.780 40.780 38.176 2.604 RESID 39 (I): H 9.040 9.040 8.320 0.720 RESID 40 (T): N 120.430 120.430 123.690 -3.260 RESID 40 (T): HA 5.210 5.210 4.540 0.670 RESID 40 (T): CA 61.130 61.130 61.460 -0.330 RESID 40 (T): CB 71.090 71.090 70.427 0.663 RESID 40 (T): H 8.880 8.880 8.019 0.861 RESID 41 (V): HA 5.030 5.030 4.484 0.546 RESID 41 (V): CA 61.280 61.280 59.924 1.356 RESID 41 (V): CB 33.800 33.800 34.385 -0.585 RESID 41 (V): H 8.820 8.820 8.531 0.289 RESID 42 (V): N 127.670 127.670 125.663 2.007 RESID 42 (V): HA 4.650 4.650 4.348 0.302 RESID 42 (V): CA 60.320 60.320 60.193 0.127 RESID 42 (V): CB 35.800 35.800 36.185 -0.386 RESID 42 (V): H 9.100 9.100 9.127 -0.027 RESID 43 (A): N 131.340 131.340 128.547 2.793 RESID 43 (A): HA 4.410 4.410 3.868 0.542 RESID 43 (A): CA 52.420 52.420 50.740 1.680 RESID 43 (A): CB 18.750 18.750 19.779 -1.029 RESID 43 (A): H 9.420 9.420 8.468 0.952 RESID 44 (A): N 126.040 126.040 125.496 0.544 RESID 44 (A): HA 4.120 4.120 4.351 -0.231 RESID 44 (A): CA 53.790 53.790 52.820 0.970 RESID 44 (A): CB 18.680 18.680 19.578 -0.898 RESID 44 (A): H 8.260 8.260 7.835 0.425 RESID 45 (G): CA 45.620 45.620 44.877 0.743 RESID 45 (G): H 8.700 8.700 8.330 0.370 RESID 46 (E): N 119.650 119.650 118.654 0.996 RESID 46 (E): HA 4.470 4.470 4.421 0.049 RESID 46 (E): CA 55.870 55.870 55.157 0.713 RESID 46 (E): CB 30.520 30.520 31.700 -1.180 RESID 46 (E): H 8.110 8.110 7.313 0.797 RESID 47 (G): N 107.160 107.160 109.844 -2.684 RESID 47 (G): CA 45.910 45.910 45.790 0.120 RESID 47 (G): H 8.400 8.400 8.657 -0.257 RESID 48 (I): N 120.010 120.010 120.716 -0.706 RESID 48 (I): HA 4.620 4.620 4.361 0.259 RESID 48 (I): CA 58.500 58.500 57.835 0.665 RESID 48 (I): CB 39.400 39.400 41.291 -1.891 RESID 48 (I): H 7.440 7.440 7.471 -0.031 RESID 49 (P): HA 4.530 4.530 4.474 0.056 RESID 49 (P): CA 63.590 63.590 62.162 1.428 RESID 49 (P): CB 31.880 31.880 32.275 -0.395 RESID 50 (I): N 122.120 122.120 119.998 2.122 RESID 50 (I): HA 4.150 4.150 3.899 0.251 RESID 50 (I): CA 63.310 63.310 61.335 1.975 RESID 50 (I): CB 38.020 38.020 38.769 -0.749 RESID 50 (I): H 8.720 8.720 8.006 0.714 RESID 51 (F): HA 4.770 4.770 4.473 0.297 RESID 51 (F): CA 57.900 57.900 57.598 0.302 RESID 51 (F): CB 41.870 41.870 39.645 2.225 RESID 52 (E): HA 5.350 5.350 4.248 1.102 RESID 52 (E): CA 55.140 55.140 55.372 -0.232 RESID 52 (E): CB 32.030 32.030 30.524 1.506 RESID 53 (D): N 122.750 122.750 121.845 0.905 RESID 53 (D): HA 5.000 5.000 4.813 0.187 RESID 53 (D): CA 52.950 52.950 53.020 -0.070 RESID 53 (D): CB 44.770 44.770 44.504 0.266 RESID 53 (D): H 8.850 8.850 7.861 0.989 RESID 54 (F): N 121.100 121.100 118.664 2.436 RESID 54 (F): HA 5.380 5.380 5.297 0.083 RESID 54 (F): CA 56.180 56.180 56.210 -0.030 RESID 54 (F): CB 42.110 42.110 41.096 1.014 RESID 54 (F): H 8.770 8.770 8.733 0.037 RESID 55 (V): N 125.760 125.760 124.157 1.603 RESID 55 (V): HA 4.320 4.320 4.424 -0.104 RESID 55 (V): CA 59.140 59.140 59.204 -0.064 RESID 55 (V): CB 34.940 34.940 36.163 -1.223 RESID 55 (V): H 8.290 8.290 8.395 -0.105 RESID 56 (D): N 127.100 127.100 127.733 -0.633 RESID 56 (D): HA 4.560 4.560 4.559 0.001 RESID 56 (D): CA 54.980 54.980 55.162 -0.182 RESID 56 (D): CB 42.730 42.730 41.911 0.819 RESID 56 (D): H 8.460 8.460 8.690 -0.230 RESID 57 (S): N 119.630 119.630 118.394 1.236 RESID 57 (S): HA 4.330 4.330 4.526 -0.196 RESID 57 (S): CA 60.630 60.630 61.138 -0.508 RESID 57 (S): CB 62.680 62.680 63.473 -0.793 RESID 57 (S): H 8.260 8.260 8.611 -0.351 RESID 58 (S): N 117.030 117.030 115.984 1.046 RESID 58 (S): HA 4.400 4.400 4.326 0.074 RESID 58 (S): CA 60.430 60.430 60.573 -0.143 RESID 58 (S): CB 63.700 63.700 63.049 0.651 RESID 58 (S): H 9.080 9.080 8.394 0.686 RESID 59 (V): N 119.350 119.350 119.292 0.058 RESID 59 (V): HA 3.790 3.790 3.965 -0.175 RESID 59 (V): CA 65.670 65.670 64.417 1.253 RESID 59 (V): CB 32.400 32.400 31.944 0.456 RESID 59 (V): H 7.570 7.570 7.474 0.096 RESID 60 (G): N 104.070 104.070 105.397 -1.327 RESID 60 (G): CA 44.430 44.430 46.339 -1.909 RESID 60 (G): H 6.120 6.120 7.796 -1.676 RESID 61 (Y): N 117.690 117.690 118.145 -0.455 RESID 61 (Y): HA 5.030 5.030 5.515 -0.485 RESID 61 (Y): CA 56.320 56.320 56.532 -0.212 RESID 61 (Y): CB 41.700 41.700 41.381 0.319 RESID 61 (Y): H 6.080 6.080 7.646 -1.566 RESID 62 (Y): N 126.650 126.650 124.743 1.907 RESID 62 (Y): HA 4.440 4.440 4.258 0.182 RESID 62 (Y): CA 58.560 58.560 57.274 1.286 RESID 62 (Y): CB 43.550 43.550 42.475 1.075 RESID 62 (Y): H 8.440 8.440 7.804 0.636 RESID 63 (T): N 122.160 122.160 118.805 3.355 RESID 63 (T): HA 4.780 4.780 4.547 0.233 RESID 63 (T): CA 61.610 61.610 60.863 0.747 RESID 63 (T): CB 69.810 69.810 70.429 -0.619 RESID 63 (T): H 7.380 7.380 6.936 0.444 RESID 64 (V): N 127.940 127.940 122.664 5.276 RESID 64 (V): HA 3.660 3.660 4.587 -0.927 RESID 64 (V): CA 61.840 61.840 60.648 1.192 RESID 64 (V): CB 31.840 31.840 32.519 -0.679 RESID 64 (V): H 8.860 8.860 8.040 0.820 RESID 65 (T): N 116.150 116.150 115.472 0.678 RESID 65 (T): HA 4.640 4.640 5.224 -0.584 RESID 65 (T): CA 59.470 59.470 59.555 -0.085 RESID 65 (T): CB 71.160 71.160 71.377 -0.217 RESID 65 (T): H 7.290 7.290 8.215 -0.925 RESID 66 (G): N 105.560 105.560 109.588 -4.028 RESID 66 (G): CA 45.860 45.860 44.852 1.008 RESID 66 (G): H 8.450 8.450 8.608 -0.158 RESID 67 (L): N 119.080 119.080 120.742 -1.662 RESID 67 (L): HA 4.180 4.180 4.017 0.163 RESID 67 (L): CA 53.380 53.380 52.578 0.802 RESID 67 (L): CB 41.630 41.630 41.431 0.199 RESID 67 (L): H 7.850 7.850 7.430 0.420 RESID 68 (E): N 120.030 120.030 123.978 -3.948 RESID 68 (E): HA 4.920 4.920 4.368 0.552 RESID 68 (E): CA 52.510 52.510 54.845 -2.335 RESID 68 (E): CB 31.040 31.040 29.147 1.893 RESID 68 (E): H 8.500 8.500 8.313 0.187 RESID 69 (P): HA 4.470 4.470 4.354 0.116 RESID 69 (P): CA 62.740 62.740 63.071 -0.331 RESID 69 (P): CB 31.410 31.410 32.303 -0.893 RESID 70 (G): N 106.940 106.940 108.416 -1.476 RESID 70 (G): CA 45.830 45.830 45.473 0.357 RESID 70 (G): H 8.500 8.500 8.610 -0.110 RESID 71 (I): N 120.080 120.080 120.778 -0.698 RESID 71 (I): HA 4.080 4.080 4.231 -0.151 RESID 71 (I): CA 58.710 58.710 59.962 -1.252 RESID 71 (I): CB 40.410 40.410 40.340 0.070 RESID 71 (I): H 7.510 7.510 7.508 0.002 RESID 72 (D): N 124.920 124.920 127.403 -2.483 RESID 72 (D): HA 4.930 4.930 4.611 0.319 RESID 72 (D): CA 54.260 54.260 53.721 0.539 RESID 72 (D): CB 41.120 41.120 41.201 -0.081 RESID 72 (D): H 8.190 8.190 8.522 -0.332 RESID 73 (Y): N 122.440 122.440 125.297 -2.857 RESID 73 (Y): HA 5.070 5.070 4.744 0.326 RESID 73 (Y): CA 57.390 57.390 57.755 -0.365 RESID 73 (Y): CB 40.550 40.550 40.512 0.038 RESID 73 (Y): H 9.310 9.310 8.352 0.958 RESID 74 (D): N 122.980 122.980 126.455 -3.475 RESID 74 (D): HA 5.220 5.220 4.928 0.292 RESID 74 (D): CA 53.900 53.900 54.207 -0.307 RESID 74 (D): CB 42.120 42.120 41.591 0.529 RESID 74 (D): H 9.290 9.290 8.914 0.376 RESID 75 (I): N 124.270 124.270 120.630 3.640 RESID 75 (I): HA 5.470 5.470 4.728 0.742 RESID 75 (I): CA 58.400 58.400 58.204 0.196 RESID 75 (I): CB 40.900 40.900 40.608 0.293 RESID 75 (I): H 8.810 8.810 8.228 0.582 RESID 76 (S): N 121.300 121.300 116.277 5.023 RESID 76 (S): HA 5.800 5.800 4.687 1.113 RESID 76 (S): CA 56.340 56.340 57.634 -1.294 RESID 76 (S): CB 66.180 66.180 65.004 1.176 RESID 76 (S): H 8.760 8.760 8.366 0.394 RESID 77 (V): N 124.740 124.740 121.584 3.156 RESID 77 (V): HA 4.760 4.760 4.229 0.531 RESID 77 (V): CA 61.190 61.190 61.953 -0.763 RESID 77 (V): CB 33.270 33.270 31.846 1.424 RESID 77 (V): H 9.420 9.420 8.368 1.052 RESID 78 (I): N 126.300 126.300 129.396 -3.096 RESID 78 (I): HA 4.710 4.710 4.289 0.421 RESID 78 (I): CA 61.160 61.160 61.185 -0.025 RESID 78 (I): CB 41.050 41.050 38.280 2.770 RESID 78 (I): H 9.370 9.370 8.470 0.900 RESID 79 (T): N 122.350 122.350 123.744 -1.394 RESID 79 (T): HA 4.280 4.280 4.405 -0.125 RESID 79 (T): CA 64.260 64.260 61.627 2.633 RESID 79 (T): CB 69.130 69.130 69.373 -0.242 RESID 79 (T): H 8.550 8.550 8.441 0.109 RESID 80 (L): N 128.900 128.900 130.429 -1.529 RESID 80 (L): HA 4.730 4.730 4.743 -0.013 RESID 80 (L): CA 54.060 54.060 54.480 -0.420 RESID 80 (L): CB 41.470 41.470 44.001 -2.531 RESID 80 (L): H 8.660 8.660 8.747 -0.087 RESID 81 (I): N 121.640 121.640 120.105 1.535 RESID 81 (I): HA 4.870 4.870 4.414 0.456 RESID 81 (I): CA 59.300 59.300 60.073 -0.773 RESID 81 (I): CB 40.510 40.510 41.467 -0.957 RESID 81 (I): H 8.350 8.350 8.167 0.183 RESID 82 (N): N 123.240 123.240 122.937 0.303 RESID 82 (N): HA 4.640 4.640 4.500 0.140 RESID 82 (N): CA 53.450 53.450 54.819 -1.369 RESID 82 (N): CB 38.940 38.940 39.056 -0.116 RESID 82 (N): H 8.820 8.820 8.792 0.028 RESID 83 (G): N 112.680 112.680 107.876 4.804 RESID 83 (G): CA 45.420 45.420 45.969 -0.549 RESID 83 (G): H 8.630 8.630 8.663 -0.033 RESID 84 (G): N 108.560 108.560 109.453 -0.893 RESID 84 (G): CA 45.190 45.190 44.253 0.937 RESID 84 (G): H 8.280 8.280 8.035 0.245 RESID 85 (E): N 120.690 120.690 125.036 -4.346 RESID 85 (E): HA 4.320 4.320 4.487 -0.167 RESID 85 (E): CA 56.480 56.480 55.746 0.734 RESID 85 (E): CB 30.480 30.480 30.748 -0.268 RESID 85 (E): H 8.460 8.460 8.269 0.191 RESID 86 (S): N 116.860 116.860 117.948 -1.088 RESID 86 (S): HA 4.430 4.430 4.472 -0.042 RESID 86 (S): CA 57.920 57.920 58.586 -0.666 RESID 86 (S): CB 63.720 63.720 63.539 0.181 RESID 86 (S): H 8.350 8.350 8.399 -0.049 RESID 87 (A): N 126.890 126.890 124.999 1.891 RESID 87 (A): HA 4.580 4.580 4.245 0.335 RESID 87 (A): CA 50.450 50.450 51.496 -1.046 RESID 87 (A): CB 18.110 18.110 17.175 0.935 RESID 87 (A): H 8.240 8.240 8.077 0.163 RESID 88 (P): HA 4.470 4.470 4.576 -0.106 RESID 88 (P): CA 62.960 62.960 62.940 0.020 RESID 88 (P): CB 31.460 31.460 32.239 -0.779 RESID 89 (T): N 114.280 114.280 113.551 0.729 RESID 89 (T): HA 4.340 4.340 4.541 -0.201 RESID 89 (T): CA 62.320 62.320 60.809 1.511 RESID 89 (T): CB 69.530 69.530 70.573 -1.043 RESID 89 (T): H 8.270 8.270 8.166 0.104 RESID 90 (T): N 116.290 116.290 115.554 0.736 RESID 90 (T): HA 4.330 4.330 4.583 -0.253 RESID 90 (T): CA 61.890 61.890 61.480 0.410 RESID 90 (T): CB 69.500 69.500 69.689 -0.189 RESID 90 (T): H 8.090 8.090 8.603 -0.513 RESID 91 (L): N 124.660 124.660 122.461 2.199 RESID 91 (L): HA 4.410 4.410 4.622 -0.212 RESID 91 (L): CA 55.590 55.590 54.315 1.275 RESID 91 (L): CB 41.600 41.600 42.175 -0.575 RESID 91 (L): H 8.290 8.290 8.316 -0.026 RESID 92 (T): N 115.030 115.030 116.979 -1.949 RESID 92 (T): HA 4.300 4.300 4.359 -0.059 RESID 92 (T): CA 61.890 61.890 61.393 0.497 RESID 92 (T): CB 69.500 69.500 69.741 -0.241 RESID 92 (T): H 8.100 8.100 8.302 -0.202 RESID 93 (Q): N 123.200 123.200 122.000 1.200 RESID 93 (Q): HA 4.350 4.350 4.352 -0.002 RESID 93 (Q): CA 55.720 55.720 55.581 0.140 RESID 93 (Q): CB 29.050 29.050 29.451 -0.401 RESID 93 (Q): H 8.380 8.380 8.458 -0.078 RESID 94 (Q): N 122.720 122.720 123.618 -0.898 RESID 94 (Q): HA 4.400 4.400 4.231 0.169 RESID 94 (Q): CA 55.780 55.780 56.324 -0.544 RESID 94 (Q): CB 29.100 29.100 27.966 1.133 RESID 94 (Q): H 8.480 8.480 8.634 -0.154 N HA C CA CB H RESID 5 (E): -2.096 -0.084 ----- -0.543 1.482 0.137 RESID 6 (V): -0.747 -0.240 ----- -3.642 -2.707 -0.087 RESID 9 (L): 2.967 0.099 ----- -0.092 0.050 -0.001 RESID 11 (D): ----- -0.168 ----- -0.394 -4.029 ----- RESID 12 (L): 0.838 0.304 ----- -0.554 0.375 -0.977 RESID 13 (S): 2.564 -0.501 ----- -0.427 -0.321 0.829 RESID 14 (F): 0.303 0.574 ----- -0.123 -1.481 -0.463 RESID 15 (V): 1.852 0.066 ----- -1.677 1.008 0.579 RESID 16 (D): -1.669 -0.110 ----- -0.889 -0.589 -0.284 RESID 17 (I): -0.587 0.217 ----- 0.183 -0.752 0.224 RESID 18 (T): 0.385 0.366 ----- -0.654 0.252 0.739 RESID 19 (D): -4.978 -0.180 ----- -0.873 -0.398 0.091 RESID 20 (S): -5.448 -0.124 ----- -0.411 1.505 0.178 RESID 21 (S): 1.736 -0.267 ----- -0.146 1.430 -0.007 RESID 22 (I): -2.996 -0.208 ----- 1.003 0.554 0.196 RESID 23 (G): 0.701 ----- ----- 0.158 ----- -0.180 RESID 24 (L): -2.406 0.678 ----- -1.384 0.675 1.060 RESID 25 (R): -4.827 -0.305 ----- -1.164 -0.618 0.575 RESID 26 (W): -3.847 -0.257 ----- 1.980 0.092 -0.492 RESID 27 (T): 1.656 0.431 ----- 0.919 -0.239 1.733 RESID 28 (P): ----- 1.488 ----- 0.881 0.115 ----- RESID 29 (L): 2.872 0.185 ----- -0.258 0.950 0.563 RESID 30 (N): -2.784 0.330 ----- -2.325 -0.097 -0.252 RESID 31 (S): 0.995 0.146 ----- -1.737 0.013 0.105 RESID 32 (S): ----- 0.112 ----- -1.127 -0.036 ----- RESID 33 (T): -5.098 0.049 ----- 0.725 0.030 -0.253 RESID 34 (I): -4.127 0.097 ----- 2.001 1.956 -0.586 RESID 35 (I): 2.925 -0.266 ----- 3.313 -2.572 1.468 RESID 36 (G): ----- ----- ----- 0.308 ----- ----- RESID 37 (Y): -3.996 0.623 ----- -0.631 -0.572 -0.537 RESID 38 (R): ----- 0.356 ----- -0.065 -0.251 ----- RESID 39 (I): 4.739 0.634 ----- -0.196 2.604 0.720 RESID 40 (T): -3.260 0.670 ----- -0.330 0.663 0.861 RESID 41 (V): ----- 0.546 ----- 1.356 -0.585 0.289 RESID 42 (V): 2.007 0.302 ----- 0.127 -0.386 -0.027 RESID 43 (A): 2.793 0.542 ----- 1.680 -1.029 0.952 RESID 44 (A): 0.544 -0.231 ----- 0.970 -0.898 0.425 RESID 45 (G): ----- ----- ----- 0.743 ----- 0.370 RESID 46 (E): 0.996 0.049 ----- 0.713 -1.180 0.797 RESID 47 (G): -2.684 ----- ----- 0.120 ----- -0.257 RESID 48 (I): -0.706 0.259 ----- 0.665 -1.891 -0.031 RESID 49 (P): ----- 0.056 ----- 1.428 -0.395 ----- RESID 50 (I): 2.122 0.251 ----- 1.975 -0.749 0.714 RESID 51 (F): ----- 0.297 ----- 0.302 2.225 ----- RESID 52 (E): ----- 1.102 ----- -0.232 1.506 ----- RESID 53 (D): 0.905 0.187 ----- -0.070 0.266 0.989 RESID 54 (F): 2.436 0.083 ----- -0.030 1.014 0.037 RESID 55 (V): 1.603 -0.104 ----- -0.064 -1.223 -0.105 RESID 56 (D): -0.633 0.001 ----- -0.182 0.819 -0.230 RESID 57 (S): 1.236 -0.196 ----- -0.508 -0.793 -0.351 RESID 58 (S): 1.046 0.074 ----- -0.143 0.651 0.686 RESID 59 (V): 0.058 -0.175 ----- 1.253 0.456 0.096 RESID 60 (G): -1.327 ----- ----- -1.909 ----- -1.676 RESID 61 (Y): -0.455 -0.485 ----- -0.212 0.319 -1.566 RESID 62 (Y): 1.907 0.182 ----- 1.286 1.075 0.636 RESID 63 (T): 3.355 0.233 ----- 0.747 -0.619 0.444 RESID 64 (V): 5.276 -0.927 ----- 1.192 -0.679 0.820 RESID 65 (T): 0.678 -0.584 ----- -0.085 -0.217 -0.925 RESID 66 (G): -4.028 ----- ----- 1.008 ----- -0.158 RESID 67 (L): -1.662 0.163 ----- 0.802 0.199 0.420 RESID 68 (E): -3.948 0.552 ----- -2.335 1.893 0.187 RESID 69 (P): ----- 0.116 ----- -0.331 -0.893 ----- RESID 70 (G): -1.476 ----- ----- 0.357 ----- -0.110 RESID 71 (I): -0.698 -0.151 ----- -1.252 0.070 0.002 RESID 72 (D): -2.483 0.319 ----- 0.539 -0.081 -0.332 RESID 73 (Y): -2.857 0.326 ----- -0.365 0.038 0.958 RESID 74 (D): -3.475 0.292 ----- -0.307 0.529 0.376 RESID 75 (I): 3.640 0.742 ----- 0.196 0.293 0.582 RESID 76 (S): 5.023 1.113 ----- -1.294 1.176 0.394 RESID 77 (V): 3.156 0.531 ----- -0.763 1.424 1.052 RESID 78 (I): -3.096 0.421 ----- -0.025 2.770 0.900 RESID 79 (T): -1.394 -0.125 ----- 2.633 -0.242 0.109 RESID 80 (L): -1.529 -0.013 ----- -0.420 -2.531 -0.087 RESID 81 (I): 1.535 0.456 ----- -0.773 -0.957 0.183 RESID 82 (N): 0.303 0.140 ----- -1.369 -0.116 0.028 RESID 83 (G): 4.804 ----- ----- -0.549 ----- -0.033 RESID 84 (G): -0.893 ----- ----- 0.937 ----- 0.245 RESID 85 (E): -4.346 -0.167 ----- 0.734 -0.268 0.191 RESID 86 (S): -1.088 -0.042 ----- -0.666 0.181 -0.049 RESID 87 (A): 1.891 0.335 ----- -1.046 0.935 0.163 RESID 88 (P): ----- -0.106 ----- 0.020 -0.779 ----- RESID 89 (T): 0.729 -0.201 ----- 1.511 -1.043 0.104 RESID 90 (T): 0.736 -0.253 ----- 0.410 -0.189 -0.513 RESID 91 (L): 2.199 -0.212 ----- 1.275 -0.575 -0.026 RESID 92 (T): -1.949 -0.059 ----- 0.497 -0.241 -0.202 RESID 93 (Q): 1.200 -0.002 ----- 0.140 -0.401 -0.078 RESID 94 (Q): -0.898 0.169 ----- -0.544 1.133 -0.154 DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 75 Average Difference: 0.184 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 94 Average Difference: -0.085 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 88 Average Difference: -0.019 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 79 Average Difference: 0.011 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 77 Average Difference: -0.158 +/- 0.587 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.596 -0.196 RESID 4 (S): CA 58.290 58.290 58.483 -0.193 RESID 4 (S): CB 63.790 63.790 64.890 -1.100 RESID 5 (E): N 121.960 121.960 125.445 -3.485 RESID 5 (E): HA 4.410 4.410 4.551 -0.141 RESID 5 (E): CA 55.610 55.610 55.818 -0.208 RESID 5 (E): CB 31.950 31.950 29.560 2.390 RESID 5 (E): H 8.450 8.450 8.464 -0.014 RESID 6 (V): N 122.170 122.170 120.376 1.794 RESID 6 (V): HA 4.070 4.070 4.485 -0.415 RESID 6 (V): CA 56.380 56.380 59.512 -3.132 RESID 6 (V): CB 29.500 29.500 31.288 -1.788 RESID 6 (V): H 8.260 8.260 8.291 -0.031 RESID 9 (L): N 123.830 123.830 124.359 -0.529 RESID 9 (L): HA 4.490 4.490 4.409 0.081 RESID 9 (L): CA 54.820 54.820 55.965 -1.145 RESID 9 (L): CB 41.930 41.930 42.520 -0.590 RESID 9 (L): H 7.770 7.770 8.393 -0.623 RESID 11 (D): HA 4.730 4.730 4.809 -0.079 RESID 11 (D): CA 53.060 53.060 53.377 -0.317 RESID 11 (D): CB 38.110 38.110 43.490 -5.380 RESID 12 (L): N 122.730 122.730 123.197 -0.467 RESID 12 (L): HA 4.660 4.660 4.279 0.381 RESID 12 (L): CA 55.130 55.130 55.647 -0.517 RESID 12 (L): CB 43.390 43.390 42.883 0.507 RESID 12 (L): H 7.420 7.420 8.503 -1.083 RESID 13 (S): N 120.760 120.760 118.940 1.820 RESID 13 (S): HA 4.270 4.270 4.774 -0.504 RESID 13 (S): CA 56.880 56.880 57.279 -0.399 RESID 13 (S): CB 65.890 65.890 65.959 -0.069 RESID 13 (S): H 9.020 9.020 8.078 0.942 RESID 14 (F): N 119.920 119.920 120.216 -0.296 RESID 14 (F): HA 5.510 5.510 5.030 0.480 RESID 14 (F): CA 56.760 56.760 56.559 0.200 RESID 14 (F): CB 39.930 39.930 41.418 -1.488 RESID 14 (F): H 8.370 8.370 8.747 -0.377 RESID 15 (V): N 117.820 117.820 117.073 0.747 RESID 15 (V): HA 4.680 4.680 4.556 0.124 RESID 15 (V): CA 58.880 58.880 60.293 -1.413 RESID 15 (V): CB 36.900 36.900 35.664 1.236 RESID 15 (V): H 9.100 9.100 8.560 0.540 RESID 16 (D): N 116.850 116.850 119.763 -2.913 RESID 16 (D): HA 4.190 4.190 4.279 -0.089 RESID 16 (D): CA 54.550 54.550 55.492 -0.942 RESID 16 (D): CB 38.920 38.920 40.379 -1.459 RESID 16 (D): H 8.520 8.520 8.786 -0.266 RESID 17 (I): N 118.600 118.600 119.464 -0.864 RESID 17 (I): HA 4.150 4.150 3.967 0.183 RESID 17 (I): CA 63.190 63.190 62.891 0.299 RESID 17 (I): CB 37.770 37.770 38.606 -0.836 RESID 17 (I): H 8.150 8.150 7.971 0.179 RESID 18 (T): N 122.160 122.160 121.651 0.509 RESID 18 (T): HA 4.910 4.910 4.581 0.329 RESID 18 (T): CA 60.570 60.570 60.932 -0.362 RESID 18 (T): CB 70.600 70.600 70.474 0.126 RESID 18 (T): H 8.740 8.740 8.131 0.609 RESID 19 (D): N 115.600 115.600 121.187 -5.587 RESID 19 (D): HA 4.480 4.480 4.633 -0.153 RESID 19 (D): CA 54.880 54.880 55.463 -0.583 RESID 19 (D): CB 40.430 40.430 40.638 -0.208 RESID 19 (D): H 8.450 8.450 8.579 -0.129 RESID 20 (S): N 108.500 108.500 113.763 -5.263 RESID 20 (S): HA 4.620 4.620 4.865 -0.245 RESID 20 (S): CA 57.660 57.660 58.392 -0.732 RESID 20 (S): CB 66.090 66.090 64.130 1.960 RESID 20 (S): H 8.120 8.120 8.024 0.096 RESID 21 (S): N 116.590 116.590 113.725 2.865 RESID 21 (S): HA 5.230 5.230 5.335 -0.105 RESID 21 (S): CA 56.730 56.730 57.316 -0.585 RESID 21 (S): CB 66.730 66.730 66.302 0.428 RESID 21 (S): H 7.530 7.530 7.526 0.004 RESID 22 (I): N 113.850 113.850 114.909 -1.059 RESID 22 (I): HA 4.490 4.490 4.778 -0.288 RESID 22 (I): CA 60.320 60.320 59.348 0.972 RESID 22 (I): CB 42.650 42.650 42.292 0.358 RESID 22 (I): H 8.210 8.210 7.910 0.300 RESID 23 (G): N 112.950 112.950 112.163 0.787 RESID 23 (G): CA 44.110 44.110 43.938 0.172 RESID 23 (G): H 8.300 8.300 8.552 -0.252 RESID 24 (L): N 123.740 123.740 125.989 -2.249 RESID 24 (L): HA 4.820 4.820 4.251 0.569 RESID 24 (L): CA 53.930 53.930 55.580 -1.649 RESID 24 (L): CB 42.470 42.470 42.025 0.445 RESID 24 (L): H 8.820 8.820 7.683 1.137 RESID 25 (R): N 119.980 119.980 124.606 -4.626 RESID 25 (R): HA 4.890 4.890 4.604 0.286 RESID 25 (R): CA 54.040 54.040 54.649 -0.609 RESID 25 (R): CB 33.850 33.850 34.718 -0.868 RESID 25 (R): H 8.570 8.570 7.888 0.682 RESID 26 (W): N 122.480 122.480 124.015 -1.535 RESID 26 (W): HA 4.840 4.840 5.003 -0.163 RESID 26 (W): CA 56.790 56.790 56.240 0.550 RESID 26 (W): CB 31.460 31.460 30.964 0.496 RESID 26 (W): H 7.960 7.960 7.511 0.449 RESID 27 (T): N 119.820 119.820 116.946 2.874 RESID 27 (T): HA 4.750 4.750 4.683 0.067 RESID 27 (T): CA 60.690 60.690 59.879 0.811 RESID 27 (T): CB 68.460 68.460 68.978 -0.518 RESID 27 (T): H 9.780 9.780 8.268 1.512 RESID 28 (P): HA 4.470 4.470 4.418 0.052 RESID 28 (P): CA 63.260 63.260 63.269 -0.009 RESID 28 (P): CB 31.980 31.980 32.229 -0.249 RESID 29 (L): N 124.220 124.220 121.820 2.400 RESID 29 (L): HA 4.490 4.490 4.420 0.070 RESID 29 (L): CA 54.150 54.150 54.514 -0.363 RESID 29 (L): CB 43.040 43.040 42.282 0.758 RESID 29 (L): H 8.570 8.570 8.330 0.240 RESID 30 (N): N 119.950 119.950 121.829 -1.879 RESID 30 (N): HA 4.700 4.700 4.474 0.226 RESID 30 (N): CA 53.570 53.570 55.383 -1.813 RESID 30 (N): CB 38.340 38.340 38.759 -0.419 RESID 30 (N): H 8.630 8.630 8.827 -0.197 RESID 31 (S): N 114.290 114.290 113.962 0.328 RESID 31 (S): HA 4.560 4.560 4.448 0.112 RESID 31 (S): CA 57.500 57.500 58.756 -1.256 RESID 31 (S): CB 63.480 63.480 63.597 -0.117 RESID 31 (S): H 8.090 8.090 8.043 0.047 RESID 32 (S): HA 4.560 4.560 4.435 0.125 RESID 32 (S): CA 58.140 58.140 59.239 -1.099 RESID 32 (S): CB 63.730 63.730 63.807 -0.077 RESID 33 (T): N 114.160 114.160 118.724 -4.564 RESID 33 (T): HA 4.300 4.300 4.244 0.056 RESID 33 (T): CA 63.620 63.620 62.842 0.778 RESID 33 (T): CB 69.530 69.530 69.481 0.049 RESID 33 (T): H 8.000 8.000 8.396 -0.396 RESID 34 (I): N 121.090 121.090 124.389 -3.299 RESID 34 (I): HA 4.300 4.300 4.237 0.063 RESID 34 (I): CA 61.920 61.920 59.561 2.359 RESID 34 (I): CB 38.080 38.080 35.985 2.095 RESID 34 (I): H 7.980 7.980 8.409 -0.429 RESID 35 (I): N 126.230 126.230 120.924 5.306 RESID 35 (I): HA 4.220 4.220 4.334 -0.114 RESID 35 (I): CA 61.720 61.720 59.207 2.513 RESID 35 (I): CB 38.790 38.790 41.488 -2.698 RESID 35 (I): H 8.810 8.810 7.362 1.448 RESID 36 (G): CA 45.520 45.520 45.535 -0.015 RESID 37 (Y): N 120.400 120.400 123.548 -3.148 RESID 37 (Y): HA 5.070 5.070 4.618 0.452 RESID 37 (Y): CA 57.930 57.930 57.393 0.537 RESID 37 (Y): CB 38.950 38.950 40.822 -1.872 RESID 37 (Y): H 7.340 7.340 8.311 -0.971 RESID 38 (R): HA 5.150 5.150 4.718 0.432 RESID 38 (R): CA 54.450 54.450 54.503 -0.053 RESID 38 (R): CB 31.530 31.530 31.638 -0.108 RESID 39 (I): N 129.570 129.570 124.897 4.673 RESID 39 (I): HA 5.060 5.060 4.421 0.639 RESID 39 (I): CA 60.030 60.030 60.086 -0.056 RESID 39 (I): CB 40.780 40.780 38.747 2.033 RESID 39 (I): H 9.040 9.040 8.151 0.889 RESID 40 (T): N 120.430 120.430 122.558 -2.128 RESID 40 (T): HA 5.210 5.210 4.636 0.574 RESID 40 (T): CA 61.130 61.130 61.581 -0.452 RESID 40 (T): CB 71.090 71.090 70.515 0.575 RESID 40 (T): H 8.880 8.880 8.058 0.822 RESID 41 (V): HA 5.030 5.030 4.484 0.546 RESID 41 (V): CA 61.280 61.280 59.902 1.378 RESID 41 (V): CB 33.800 33.800 34.848 -1.048 RESID 41 (V): H 8.820 8.820 8.549 0.271 RESID 42 (V): N 127.670 127.670 126.647 1.023 RESID 42 (V): HA 4.650 4.650 4.361 0.289 RESID 42 (V): CA 60.320 60.320 60.232 0.088 RESID 42 (V): CB 35.800 35.800 36.223 -0.423 RESID 42 (V): H 9.100 9.100 9.229 -0.129 RESID 43 (A): N 131.340 131.340 128.218 3.122 RESID 43 (A): HA 4.410 4.410 3.870 0.539 RESID 43 (A): CA 52.420 52.420 50.771 1.649 RESID 43 (A): CB 18.750 18.750 20.055 -1.305 RESID 43 (A): H 9.420 9.420 8.464 0.956 RESID 44 (A): N 126.040 126.040 125.379 0.661 RESID 44 (A): HA 4.120 4.120 4.210 -0.090 RESID 44 (A): CA 53.790 53.790 53.676 0.114 RESID 44 (A): CB 18.680 18.680 19.736 -1.056 RESID 44 (A): H 8.260 8.260 7.877 0.383 RESID 45 (G): CA 45.620 45.620 45.585 0.035 RESID 45 (G): H 8.700 8.700 7.956 0.744 RESID 46 (E): N 119.650 119.650 119.644 0.006 RESID 46 (E): HA 4.470 4.470 4.399 0.071 RESID 46 (E): CA 55.870 55.870 55.529 0.341 RESID 46 (E): CB 30.520 30.520 29.535 0.985 RESID 46 (E): H 8.110 8.110 7.484 0.626 RESID 47 (G): N 107.160 107.160 111.549 -4.389 RESID 47 (G): CA 45.910 45.910 45.971 -0.061 RESID 47 (G): H 8.400 8.400 8.619 -0.219 RESID 48 (I): N 120.010 120.010 121.186 -1.176 RESID 48 (I): HA 4.620 4.620 4.285 0.335 RESID 48 (I): CA 58.500 58.500 58.225 0.275 RESID 48 (I): CB 39.400 39.400 39.955 -0.555 RESID 48 (I): H 7.440 7.440 7.292 0.148 RESID 49 (P): HA 4.530 4.530 4.571 -0.041 RESID 49 (P): CA 63.590 63.590 62.015 1.575 RESID 49 (P): CB 31.880 31.880 32.294 -0.414 RESID 50 (I): N 122.120 122.120 119.627 2.493 RESID 50 (I): HA 4.150 4.150 3.973 0.177 RESID 50 (I): CA 63.310 63.310 61.057 2.253 RESID 50 (I): CB 38.020 38.020 39.089 -1.069 RESID 50 (I): H 8.720 8.720 7.940 0.780 RESID 51 (F): HA 4.770 4.770 4.436 0.334 RESID 51 (F): CA 57.900 57.900 58.220 -0.320 RESID 51 (F): CB 41.870 41.870 39.462 2.408 RESID 52 (E): HA 5.350 5.350 4.316 1.034 RESID 52 (E): CA 55.140 55.140 56.083 -0.943 RESID 52 (E): CB 32.030 32.030 30.777 1.253 RESID 53 (D): N 122.750 122.750 119.255 3.495 RESID 53 (D): HA 5.000 5.000 4.845 0.155 RESID 53 (D): CA 52.950 52.950 53.503 -0.553 RESID 53 (D): CB 44.770 44.770 44.769 0.001 RESID 53 (D): H 8.850 8.850 7.824 1.026 RESID 54 (F): N 121.100 121.100 121.085 0.015 RESID 54 (F): HA 5.380 5.380 4.816 0.564 RESID 54 (F): CA 56.180 56.180 57.155 -0.975 RESID 54 (F): CB 42.110 42.110 40.177 1.933 RESID 54 (F): H 8.770 8.770 8.698 0.072 RESID 55 (V): N 125.760 125.760 125.325 0.435 RESID 55 (V): HA 4.320 4.320 4.495 -0.175 RESID 55 (V): CA 59.140 59.140 59.782 -0.643 RESID 55 (V): CB 34.940 34.940 35.600 -0.660 RESID 55 (V): H 8.290 8.290 8.235 0.055 RESID 56 (D): N 127.100 127.100 128.032 -0.932 RESID 56 (D): HA 4.560 4.560 4.579 -0.019 RESID 56 (D): CA 54.980 54.980 55.208 -0.228 RESID 56 (D): CB 42.730 42.730 41.792 0.938 RESID 56 (D): H 8.460 8.460 8.810 -0.350 RESID 57 (S): N 119.630 119.630 118.301 1.329 RESID 57 (S): HA 4.330 4.330 4.604 -0.274 RESID 57 (S): CA 60.630 60.630 61.043 -0.413 RESID 57 (S): CB 62.680 62.680 63.509 -0.829 RESID 57 (S): H 8.260 8.260 8.706 -0.446 RESID 58 (S): N 117.030 117.030 115.946 1.084 RESID 58 (S): HA 4.400 4.400 4.284 0.116 RESID 58 (S): CA 60.430 60.430 60.586 -0.156 RESID 58 (S): CB 63.700 63.700 63.024 0.676 RESID 58 (S): H 9.080 9.080 8.416 0.664 RESID 59 (V): N 119.350 119.350 119.924 -0.574 RESID 59 (V): HA 3.790 3.790 3.862 -0.072 RESID 59 (V): CA 65.670 65.670 64.283 1.387 RESID 59 (V): CB 32.400 32.400 32.156 0.244 RESID 59 (V): H 7.570 7.570 7.463 0.107 RESID 60 (G): N 104.070 104.070 107.182 -3.112 RESID 60 (G): CA 44.430 44.430 45.193 -0.763 RESID 60 (G): H 6.120 6.120 7.736 -1.616 RESID 61 (Y): N 117.690 117.690 117.346 0.344 RESID 61 (Y): HA 5.030 5.030 4.740 0.290 RESID 61 (Y): CA 56.320 56.320 56.414 -0.094 RESID 61 (Y): CB 41.700 41.700 41.194 0.506 RESID 61 (Y): H 6.080 6.080 7.225 -1.145 RESID 62 (Y): N 126.650 126.650 124.809 1.841 RESID 62 (Y): HA 4.440 4.440 4.498 -0.058 RESID 62 (Y): CA 58.560 58.560 57.529 1.031 RESID 62 (Y): CB 43.550 43.550 43.190 0.360 RESID 62 (Y): H 8.440 8.440 7.781 0.659 RESID 63 (T): N 122.160 122.160 118.046 4.114 RESID 63 (T): HA 4.780 4.780 4.772 0.008 RESID 63 (T): CA 61.610 61.610 60.291 1.319 RESID 63 (T): CB 69.810 69.810 70.523 -0.713 RESID 63 (T): H 7.380 7.380 6.957 0.423 RESID 64 (V): N 127.940 127.940 123.770 4.170 RESID 64 (V): HA 3.660 3.660 4.619 -0.959 RESID 64 (V): CA 61.840 61.840 60.282 1.558 RESID 64 (V): CB 31.840 31.840 32.216 -0.376 RESID 64 (V): H 8.860 8.860 8.172 0.688 RESID 65 (T): N 116.150 116.150 116.871 -0.721 RESID 65 (T): HA 4.640 4.640 5.166 -0.526 RESID 65 (T): CA 59.470 59.470 59.630 -0.161 RESID 65 (T): CB 71.160 71.160 70.983 0.177 RESID 65 (T): H 7.290 7.290 8.242 -0.952 RESID 66 (G): N 105.560 105.560 110.396 -4.836 RESID 66 (G): CA 45.860 45.860 44.883 0.978 RESID 66 (G): H 8.450 8.450 8.505 -0.055 RESID 67 (L): N 119.080 119.080 120.398 -1.318 RESID 67 (L): HA 4.180 4.180 3.982 0.198 RESID 67 (L): CA 53.380 53.380 52.979 0.401 RESID 67 (L): CB 41.630 41.630 41.714 -0.084 RESID 67 (L): H 7.850 7.850 7.472 0.378 RESID 68 (E): N 120.030 120.030 123.347 -3.317 RESID 68 (E): HA 4.920 4.920 4.323 0.597 RESID 68 (E): CA 52.510 52.510 54.973 -2.463 RESID 68 (E): CB 31.040 31.040 29.253 1.787 RESID 68 (E): H 8.500 8.500 8.005 0.495 RESID 69 (P): HA 4.470 4.470 4.453 0.017 RESID 69 (P): CA 62.740 62.740 63.087 -0.347 RESID 69 (P): CB 31.410 31.410 32.113 -0.703 RESID 70 (G): N 106.940 106.940 109.465 -2.525 RESID 70 (G): CA 45.830 45.830 45.541 0.289 RESID 70 (G): H 8.500 8.500 8.802 -0.302 RESID 71 (I): N 120.080 120.080 120.465 -0.385 RESID 71 (I): HA 4.080 4.080 4.247 -0.167 RESID 71 (I): CA 58.710 58.710 59.986 -1.276 RESID 71 (I): CB 40.410 40.410 40.520 -0.110 RESID 71 (I): H 7.510 7.510 7.540 -0.030 RESID 72 (D): N 124.920 124.920 126.817 -1.897 RESID 72 (D): HA 4.930 4.930 4.650 0.280 RESID 72 (D): CA 54.260 54.260 53.580 0.680 RESID 72 (D): CB 41.120 41.120 41.279 -0.159 RESID 72 (D): H 8.190 8.190 8.512 -0.322 RESID 73 (Y): N 122.440 122.440 125.182 -2.742 RESID 73 (Y): HA 5.070 5.070 4.734 0.336 RESID 73 (Y): CA 57.390 57.390 57.803 -0.413 RESID 73 (Y): CB 40.550 40.550 40.433 0.117 RESID 73 (Y): H 9.310 9.310 8.380 0.930 RESID 74 (D): N 122.980 122.980 124.955 -1.975 RESID 74 (D): HA 5.220 5.220 4.885 0.335 RESID 74 (D): CA 53.900 53.900 54.075 -0.174 RESID 74 (D): CB 42.120 42.120 41.407 0.713 RESID 74 (D): H 9.290 9.290 8.836 0.454 RESID 75 (I): N 124.270 124.270 120.037 4.233 RESID 75 (I): HA 5.470 5.470 4.759 0.711 RESID 75 (I): CA 58.400 58.400 58.443 -0.043 RESID 75 (I): CB 40.900 40.900 40.705 0.195 RESID 75 (I): H 8.810 8.810 8.281 0.529 RESID 76 (S): N 121.300 121.300 116.869 4.431 RESID 76 (S): HA 5.800 5.800 4.687 1.113 RESID 76 (S): CA 56.340 56.340 58.150 -1.810 RESID 76 (S): CB 66.180 66.180 65.336 0.844 RESID 76 (S): H 8.760 8.760 8.629 0.131 RESID 77 (V): N 124.740 124.740 125.404 -0.664 RESID 77 (V): HA 4.760 4.760 4.184 0.576 RESID 77 (V): CA 61.190 61.190 61.493 -0.303 RESID 77 (V): CB 33.270 33.270 31.070 2.200 RESID 77 (V): H 9.420 9.420 8.522 0.898 RESID 78 (I): N 126.300 126.300 129.250 -2.950 RESID 78 (I): HA 4.710 4.710 4.149 0.561 RESID 78 (I): CA 61.160 61.160 60.978 0.182 RESID 78 (I): CB 41.050 41.050 38.711 2.339 RESID 78 (I): H 9.370 9.370 8.156 1.214 RESID 79 (T): N 122.350 122.350 123.296 -0.946 RESID 79 (T): HA 4.280 4.280 4.574 -0.294 RESID 79 (T): CA 64.260 64.260 61.637 2.623 RESID 79 (T): CB 69.130 69.130 69.527 -0.397 RESID 79 (T): H 8.550 8.550 8.459 0.091 RESID 80 (L): N 128.900 128.900 130.194 -1.294 RESID 80 (L): HA 4.730 4.730 4.772 -0.042 RESID 80 (L): CA 54.060 54.060 54.427 -0.367 RESID 80 (L): CB 41.470 41.470 44.959 -3.489 RESID 80 (L): H 8.660 8.660 8.759 -0.099 RESID 81 (I): N 121.640 121.640 121.193 0.447 RESID 81 (I): HA 4.870 4.870 4.549 0.321 RESID 81 (I): CA 59.300 59.300 59.858 -0.558 RESID 81 (I): CB 40.510 40.510 41.636 -1.126 RESID 81 (I): H 8.350 8.350 7.934 0.416 RESID 82 (N): N 123.240 123.240 121.708 1.532 RESID 82 (N): HA 4.640 4.640 4.621 0.019 RESID 82 (N): CA 53.450 53.450 53.864 -0.414 RESID 82 (N): CB 38.940 38.940 39.224 -0.284 RESID 82 (N): H 8.820 8.820 8.666 0.154 RESID 83 (G): N 112.680 112.680 106.562 6.118 RESID 83 (G): CA 45.420 45.420 44.347 1.073 RESID 83 (G): H 8.630 8.630 8.594 0.036 RESID 84 (G): N 108.560 108.560 108.359 0.201 RESID 84 (G): CA 45.190 45.190 45.052 0.138 RESID 84 (G): H 8.280 8.280 8.339 -0.059 RESID 85 (E): N 120.690 120.690 123.453 -2.763 RESID 85 (E): HA 4.320 4.320 4.455 -0.135 RESID 85 (E): CA 56.480 56.480 55.681 0.798 RESID 85 (E): CB 30.480 30.480 30.692 -0.212 RESID 85 (E): H 8.460 8.460 8.424 0.036 RESID 86 (S): N 116.860 116.860 117.974 -1.114 RESID 86 (S): HA 4.430 4.430 4.468 -0.038 RESID 86 (S): CA 57.920 57.920 58.195 -0.275 RESID 86 (S): CB 63.720 63.720 63.748 -0.028 RESID 86 (S): H 8.350 8.350 8.494 -0.144 RESID 87 (A): N 126.890 126.890 131.598 -4.708 RESID 87 (A): HA 4.580 4.580 4.361 0.219 RESID 87 (A): CA 50.450 50.450 52.680 -2.230 RESID 87 (A): CB 18.110 18.110 17.295 0.815 RESID 87 (A): H 8.240 8.240 8.733 -0.493 RESID 88 (P): HA 4.470 4.470 4.499 -0.029 RESID 88 (P): CA 62.960 62.960 63.126 -0.166 RESID 88 (P): CB 31.460 31.460 32.171 -0.711 RESID 89 (T): N 114.280 114.280 115.755 -1.475 RESID 89 (T): HA 4.340 4.340 4.569 -0.229 RESID 89 (T): CA 62.320 62.320 61.541 0.779 RESID 89 (T): CB 69.530 69.530 70.197 -0.667 RESID 89 (T): H 8.270 8.270 8.200 0.070 RESID 90 (T): N 116.290 116.290 123.087 -6.797 RESID 90 (T): HA 4.330 4.330 4.625 -0.295 RESID 90 (T): CA 61.890 61.890 61.919 -0.029 RESID 90 (T): CB 69.500 69.500 70.749 -1.249 RESID 90 (T): H 8.090 8.090 8.299 -0.209 RESID 91 (L): N 124.660 124.660 123.284 1.376 RESID 91 (L): HA 4.410 4.410 4.750 -0.340 RESID 91 (L): CA 55.590 55.590 53.717 1.873 RESID 91 (L): CB 41.600 41.600 42.400 -0.800 RESID 91 (L): H 8.290 8.290 8.138 0.152 RESID 92 (T): N 115.030 115.030 112.402 2.628 RESID 92 (T): HA 4.300 4.300 4.296 0.004 RESID 92 (T): CA 61.890 61.890 61.894 -0.004 RESID 92 (T): CB 69.500 69.500 69.463 0.037 RESID 92 (T): H 8.100 8.100 8.192 -0.092 RESID 93 (Q): N 123.200 123.200 124.093 -0.893 RESID 93 (Q): HA 4.350 4.350 4.475 -0.125 RESID 93 (Q): CA 55.720 55.720 55.374 0.346 RESID 93 (Q): CB 29.050 29.050 28.733 0.317 RESID 93 (Q): H 8.380 8.380 8.534 -0.154 RESID 94 (Q): N 122.720 122.720 122.963 -0.243 RESID 94 (Q): HA 4.400 4.400 4.228 0.172 RESID 94 (Q): CA 55.780 55.780 57.529 -1.749 RESID 94 (Q): CB 29.100 29.100 29.311 -0.211 RESID 94 (Q): H 8.480 8.480 8.890 -0.410 N HA C CA CB H RESID 5 (E): -3.485 -0.141 ----- -0.208 2.390 -0.014 RESID 6 (V): 1.794 -0.415 ----- -3.132 -1.788 -0.031 RESID 9 (L): -0.529 0.081 ----- -1.145 -0.590 -0.623 RESID 11 (D): ----- -0.079 ----- -0.317 -5.380 ----- RESID 12 (L): -0.467 0.381 ----- -0.517 0.507 -1.083 RESID 13 (S): 1.820 -0.504 ----- -0.399 -0.069 0.942 RESID 14 (F): -0.296 0.480 ----- 0.200 -1.488 -0.377 RESID 15 (V): 0.747 0.124 ----- -1.413 1.236 0.540 RESID 16 (D): -2.913 -0.089 ----- -0.942 -1.459 -0.266 RESID 17 (I): -0.864 0.183 ----- 0.299 -0.836 0.179 RESID 18 (T): 0.509 0.329 ----- -0.362 0.126 0.609 RESID 19 (D): -5.587 -0.153 ----- -0.583 -0.208 -0.129 RESID 20 (S): -5.263 -0.245 ----- -0.732 1.960 0.096 RESID 21 (S): 2.865 -0.105 ----- -0.585 0.428 0.004 RESID 22 (I): -1.059 -0.288 ----- 0.972 0.358 0.300 RESID 23 (G): 0.787 ----- ----- 0.172 ----- -0.252 RESID 24 (L): -2.249 0.569 ----- -1.649 0.445 1.137 RESID 25 (R): -4.626 0.286 ----- -0.609 -0.868 0.682 RESID 26 (W): -1.535 -0.163 ----- 0.550 0.496 0.449 RESID 27 (T): 2.874 0.067 ----- 0.811 -0.518 1.512 RESID 28 (P): ----- 0.052 ----- -0.009 -0.249 ----- RESID 29 (L): 2.400 0.070 ----- -0.363 0.758 0.240 RESID 30 (N): -1.879 0.226 ----- -1.813 -0.419 -0.197 RESID 31 (S): 0.328 0.112 ----- -1.256 -0.117 0.047 RESID 32 (S): ----- 0.125 ----- -1.099 -0.077 ----- RESID 33 (T): -4.564 0.056 ----- 0.778 0.049 -0.396 RESID 34 (I): -3.299 0.063 ----- 2.359 2.095 -0.429 RESID 35 (I): 5.306 -0.114 ----- 2.513 -2.698 1.448 RESID 36 (G): ----- ----- ----- -0.015 ----- ----- RESID 37 (Y): -3.148 0.452 ----- 0.537 -1.872 -0.971 RESID 38 (R): ----- 0.432 ----- -0.053 -0.108 ----- RESID 39 (I): 4.673 0.639 ----- -0.056 2.033 0.889 RESID 40 (T): -2.128 0.574 ----- -0.452 0.575 0.822 RESID 41 (V): ----- 0.546 ----- 1.378 -1.048 0.271 RESID 42 (V): 1.023 0.289 ----- 0.088 -0.423 -0.129 RESID 43 (A): 3.122 0.539 ----- 1.649 -1.305 0.956 RESID 44 (A): 0.661 -0.090 ----- 0.114 -1.056 0.383 RESID 45 (G): ----- ----- ----- 0.035 ----- 0.744 RESID 46 (E): 0.006 0.071 ----- 0.341 0.985 0.626 RESID 47 (G): -4.389 ----- ----- -0.061 ----- -0.219 RESID 48 (I): -1.176 0.335 ----- 0.275 -0.555 0.148 RESID 49 (P): ----- -0.041 ----- 1.575 -0.414 ----- RESID 50 (I): 2.493 0.177 ----- 2.253 -1.069 0.780 RESID 51 (F): ----- 0.334 ----- -0.320 2.408 ----- RESID 52 (E): ----- 1.034 ----- -0.943 1.253 ----- RESID 53 (D): 3.495 0.155 ----- -0.553 0.001 1.026 RESID 54 (F): 0.015 0.564 ----- -0.975 1.933 0.072 RESID 55 (V): 0.435 -0.175 ----- -0.643 -0.660 0.055 RESID 56 (D): -0.932 -0.019 ----- -0.228 0.938 -0.350 RESID 57 (S): 1.329 -0.274 ----- -0.413 -0.829 -0.446 RESID 58 (S): 1.084 0.116 ----- -0.156 0.676 0.664 RESID 59 (V): -0.574 -0.072 ----- 1.387 0.244 0.107 RESID 60 (G): -3.112 ----- ----- -0.763 ----- -1.616 RESID 61 (Y): 0.344 0.290 ----- -0.094 0.506 -1.145 RESID 62 (Y): 1.841 -0.058 ----- 1.031 0.360 0.659 RESID 63 (T): 4.114 0.008 ----- 1.319 -0.713 0.423 RESID 64 (V): 4.170 -0.959 ----- 1.558 -0.376 0.688 RESID 65 (T): -0.721 -0.526 ----- -0.161 0.177 -0.952 RESID 66 (G): -4.836 ----- ----- 0.978 ----- -0.055 RESID 67 (L): -1.318 0.198 ----- 0.401 -0.084 0.378 RESID 68 (E): -3.317 0.597 ----- -2.463 1.787 0.495 RESID 69 (P): ----- 0.017 ----- -0.347 -0.703 ----- RESID 70 (G): -2.525 ----- ----- 0.289 ----- -0.302 RESID 71 (I): -0.385 -0.167 ----- -1.276 -0.110 -0.030 RESID 72 (D): -1.897 0.280 ----- 0.680 -0.159 -0.322 RESID 73 (Y): -2.742 0.336 ----- -0.413 0.117 0.930 RESID 74 (D): -1.975 0.335 ----- -0.174 0.713 0.454 RESID 75 (I): 4.233 0.711 ----- -0.043 0.195 0.529 RESID 76 (S): 4.431 1.113 ----- -1.810 0.844 0.131 RESID 77 (V): -0.664 0.576 ----- -0.303 2.200 0.898 RESID 78 (I): -2.950 0.561 ----- 0.182 2.339 1.214 RESID 79 (T): -0.946 -0.294 ----- 2.623 -0.397 0.091 RESID 80 (L): -1.294 -0.042 ----- -0.367 -3.489 -0.099 RESID 81 (I): 0.447 0.321 ----- -0.558 -1.126 0.416 RESID 82 (N): 1.532 0.019 ----- -0.414 -0.284 0.154 RESID 83 (G): 6.118 ----- ----- 1.073 ----- 0.036 RESID 84 (G): 0.201 ----- ----- 0.138 ----- -0.059 RESID 85 (E): -2.763 -0.135 ----- 0.798 -0.212 0.036 RESID 86 (S): -1.114 -0.038 ----- -0.275 -0.028 -0.144 RESID 87 (A): -4.708 0.219 ----- -2.230 0.815 -0.493 RESID 88 (P): ----- -0.029 ----- -0.166 -0.711 ----- RESID 89 (T): -1.475 -0.229 ----- 0.779 -0.667 0.070 RESID 90 (T): -6.797 -0.295 ----- -0.029 -1.249 -0.209 RESID 91 (L): 1.376 -0.340 ----- 1.873 -0.800 0.152 RESID 92 (T): 2.628 0.004 ----- -0.004 0.037 -0.092 RESID 93 (Q): -0.893 -0.125 ----- 0.346 0.317 -0.154 RESID 94 (Q): -0.243 0.172 ----- -1.749 -0.211 -0.410 DATA CS_STAT_INFO N RMS: 2.780 ppm Count: 75 Average Difference: 0.379 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 94 Average Difference: -0.098 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 88 Average Difference: 0.040 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 79 Average Difference: 0.079 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 77 Average Difference: -0.149 +/- 0.591 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.591 -0.191 RESID 4 (S): CA 58.290 58.290 58.366 -0.076 RESID 4 (S): CB 63.790 63.790 64.065 -0.275 RESID 5 (E): N 121.960 121.960 122.174 -0.214 RESID 5 (E): HA 4.410 4.410 4.321 0.089 RESID 5 (E): CA 55.610 55.610 56.182 -0.572 RESID 5 (E): CB 31.950 31.950 30.222 1.728 RESID 5 (E): H 8.450 8.450 8.396 0.054 RESID 6 (V): N 122.170 122.170 124.941 -2.771 RESID 6 (V): HA 4.070 4.070 4.233 -0.163 RESID 6 (V): CA 56.380 56.380 60.058 -3.678 RESID 6 (V): CB 29.500 29.500 32.692 -3.192 RESID 6 (V): H 8.260 8.260 8.295 -0.035 RESID 9 (L): N 123.830 123.830 121.763 2.067 RESID 9 (L): HA 4.490 4.490 4.356 0.134 RESID 9 (L): CA 54.820 54.820 54.944 -0.124 RESID 9 (L): CB 41.930 41.930 41.796 0.134 RESID 9 (L): H 7.770 7.770 8.357 -0.587 RESID 11 (D): HA 4.730 4.730 4.643 0.087 RESID 11 (D): CA 53.060 53.060 53.260 -0.199 RESID 11 (D): CB 38.110 38.110 41.220 -3.110 RESID 12 (L): N 122.730 122.730 120.432 2.298 RESID 12 (L): HA 4.660 4.660 4.262 0.398 RESID 12 (L): CA 55.130 55.130 55.618 -0.488 RESID 12 (L): CB 43.390 43.390 42.609 0.781 RESID 12 (L): H 7.420 7.420 8.370 -0.950 RESID 13 (S): N 120.760 120.760 117.042 3.718 RESID 13 (S): HA 4.270 4.270 4.786 -0.516 RESID 13 (S): CA 56.880 56.880 57.598 -0.718 RESID 13 (S): CB 65.890 65.890 65.976 -0.086 RESID 13 (S): H 9.020 9.020 8.047 0.973 RESID 14 (F): N 119.920 119.920 120.895 -0.975 RESID 14 (F): HA 5.510 5.510 5.042 0.468 RESID 14 (F): CA 56.760 56.760 56.517 0.243 RESID 14 (F): CB 39.930 39.930 41.679 -1.749 RESID 14 (F): H 8.370 8.370 8.716 -0.346 RESID 15 (V): N 117.820 117.820 117.366 0.454 RESID 15 (V): HA 4.680 4.680 4.508 0.172 RESID 15 (V): CA 58.880 58.880 60.409 -1.529 RESID 15 (V): CB 36.900 36.900 35.622 1.278 RESID 15 (V): H 9.100 9.100 8.476 0.624 RESID 16 (D): N 116.850 116.850 120.043 -3.193 RESID 16 (D): HA 4.190 4.190 4.263 -0.073 RESID 16 (D): CA 54.550 54.550 55.357 -0.807 RESID 16 (D): CB 38.920 38.920 40.364 -1.444 RESID 16 (D): H 8.520 8.520 8.752 -0.232 RESID 17 (I): N 118.600 118.600 119.574 -0.974 RESID 17 (I): HA 4.150 4.150 3.970 0.180 RESID 17 (I): CA 63.190 63.190 62.761 0.429 RESID 17 (I): CB 37.770 37.770 38.455 -0.685 RESID 17 (I): H 8.150 8.150 7.974 0.176 RESID 18 (T): N 122.160 122.160 122.425 -0.265 RESID 18 (T): HA 4.910 4.910 4.603 0.307 RESID 18 (T): CA 60.570 60.570 61.443 -0.873 RESID 18 (T): CB 70.600 70.600 70.160 0.440 RESID 18 (T): H 8.740 8.740 7.982 0.758 RESID 19 (D): N 115.600 115.600 120.775 -5.175 RESID 19 (D): HA 4.480 4.480 4.548 -0.068 RESID 19 (D): CA 54.880 54.880 56.033 -1.153 RESID 19 (D): CB 40.430 40.430 40.697 -0.267 RESID 19 (D): H 8.450 8.450 8.412 0.038 RESID 20 (S): N 108.500 108.500 113.411 -4.911 RESID 20 (S): HA 4.620 4.620 4.566 0.054 RESID 20 (S): CA 57.660 57.660 57.441 0.219 RESID 20 (S): CB 66.090 66.090 63.851 2.239 RESID 20 (S): H 8.120 8.120 7.892 0.228 RESID 21 (S): N 116.590 116.590 116.257 0.333 RESID 21 (S): HA 5.230 5.230 5.185 0.045 RESID 21 (S): CA 56.730 56.730 57.663 -0.933 RESID 21 (S): CB 66.730 66.730 66.417 0.313 RESID 21 (S): H 7.530 7.530 7.678 -0.148 RESID 22 (I): N 113.850 113.850 118.305 -4.455 RESID 22 (I): HA 4.490 4.490 4.701 -0.211 RESID 22 (I): CA 60.320 60.320 58.759 1.561 RESID 22 (I): CB 42.650 42.650 41.658 0.992 RESID 22 (I): H 8.210 8.210 7.929 0.281 RESID 23 (G): N 112.950 112.950 112.620 0.330 RESID 23 (G): CA 44.110 44.110 44.021 0.089 RESID 23 (G): H 8.300 8.300 8.331 -0.031 RESID 24 (L): N 123.740 123.740 125.966 -2.226 RESID 24 (L): HA 4.820 4.820 4.215 0.605 RESID 24 (L): CA 53.930 53.930 55.700 -1.770 RESID 24 (L): CB 42.470 42.470 42.189 0.281 RESID 24 (L): H 8.820 8.820 7.834 0.986 RESID 25 (R): N 119.980 119.980 124.958 -4.978 RESID 25 (R): HA 4.890 4.890 4.827 0.063 RESID 25 (R): CA 54.040 54.040 54.956 -0.916 RESID 25 (R): CB 33.850 33.850 34.051 -0.201 RESID 25 (R): H 8.570 8.570 7.985 0.585 RESID 26 (W): N 122.480 122.480 126.029 -3.549 RESID 26 (W): HA 4.840 4.840 5.066 -0.226 RESID 26 (W): CA 56.790 56.790 55.667 1.123 RESID 26 (W): CB 31.460 31.460 30.927 0.532 RESID 26 (W): H 7.960 7.960 7.740 0.220 RESID 27 (T): N 119.820 119.820 122.403 -2.583 RESID 27 (T): HA 4.750 4.750 4.177 0.573 RESID 27 (T): CA 60.690 60.690 62.257 -1.567 RESID 27 (T): CB 68.460 68.460 68.264 0.196 RESID 27 (T): H 9.780 9.780 8.511 1.269 RESID 28 (P): HA 4.470 4.470 4.536 -0.066 RESID 28 (P): CA 63.260 63.260 62.983 0.277 RESID 28 (P): CB 31.980 31.980 32.283 -0.303 RESID 29 (L): N 124.220 124.220 121.724 2.496 RESID 29 (L): HA 4.490 4.490 4.569 -0.079 RESID 29 (L): CA 54.150 54.150 54.069 0.081 RESID 29 (L): CB 43.040 43.040 42.711 0.329 RESID 29 (L): H 8.570 8.570 8.276 0.294 RESID 30 (N): N 119.950 119.950 122.280 -2.330 RESID 30 (N): HA 4.700 4.700 4.402 0.298 RESID 30 (N): CA 53.570 53.570 55.665 -2.095 RESID 30 (N): CB 38.340 38.340 38.734 -0.394 RESID 30 (N): H 8.630 8.630 8.891 -0.261 RESID 31 (S): N 114.290 114.290 114.038 0.252 RESID 31 (S): HA 4.560 4.560 4.477 0.083 RESID 31 (S): CA 57.500 57.500 59.123 -1.623 RESID 31 (S): CB 63.480 63.480 63.978 -0.498 RESID 31 (S): H 8.090 8.090 7.905 0.185 RESID 32 (S): HA 4.560 4.560 4.308 0.252 RESID 32 (S): CA 58.140 58.140 58.952 -0.812 RESID 32 (S): CB 63.730 63.730 63.654 0.076 RESID 33 (T): N 114.160 114.160 119.263 -5.103 RESID 33 (T): HA 4.300 4.300 4.156 0.144 RESID 33 (T): CA 63.620 63.620 63.182 0.438 RESID 33 (T): CB 69.530 69.530 69.445 0.085 RESID 33 (T): H 8.000 8.000 8.123 -0.123 RESID 34 (I): N 121.090 121.090 124.604 -3.514 RESID 34 (I): HA 4.300 4.300 4.216 0.084 RESID 34 (I): CA 61.920 61.920 60.123 1.796 RESID 34 (I): CB 38.080 38.080 35.790 2.290 RESID 34 (I): H 7.980 7.980 8.393 -0.413 RESID 35 (I): N 126.230 126.230 120.806 5.424 RESID 35 (I): HA 4.220 4.220 4.433 -0.213 RESID 35 (I): CA 61.720 61.720 60.018 1.702 RESID 35 (I): CB 38.790 38.790 41.039 -2.249 RESID 35 (I): H 8.810 8.810 7.646 1.164 RESID 36 (G): CA 45.520 45.520 45.722 -0.202 RESID 37 (Y): N 120.400 120.400 124.202 -3.802 RESID 37 (Y): HA 5.070 5.070 4.707 0.363 RESID 37 (Y): CA 57.930 57.930 54.515 3.415 RESID 37 (Y): CB 38.950 38.950 39.931 -0.981 RESID 37 (Y): H 7.340 7.340 8.156 -0.816 RESID 38 (R): HA 5.150 5.150 4.255 0.895 RESID 38 (R): CA 54.450 54.450 54.740 -0.290 RESID 38 (R): CB 31.530 31.530 30.888 0.642 RESID 39 (I): N 129.570 129.570 124.308 5.262 RESID 39 (I): HA 5.060 5.060 4.286 0.774 RESID 39 (I): CA 60.030 60.030 59.945 0.085 RESID 39 (I): CB 40.780 40.780 38.612 2.168 RESID 39 (I): H 9.040 9.040 8.005 1.035 RESID 40 (T): N 120.430 120.430 122.889 -2.459 RESID 40 (T): HA 5.210 5.210 4.545 0.665 RESID 40 (T): CA 61.130 61.130 62.090 -0.960 RESID 40 (T): CB 71.090 71.090 70.207 0.883 RESID 40 (T): H 8.880 8.880 8.028 0.852 RESID 41 (V): HA 5.030 5.030 4.556 0.474 RESID 41 (V): CA 61.280 61.280 59.931 1.349 RESID 41 (V): CB 33.800 33.800 34.563 -0.763 RESID 41 (V): H 8.820 8.820 8.443 0.377 RESID 42 (V): N 127.670 127.670 126.387 1.283 RESID 42 (V): HA 4.650 4.650 4.299 0.351 RESID 42 (V): CA 60.320 60.320 60.406 -0.086 RESID 42 (V): CB 35.800 35.800 36.466 -0.666 RESID 42 (V): H 9.100 9.100 9.327 -0.227 RESID 43 (A): N 131.340 131.340 128.745 2.595 RESID 43 (A): HA 4.410 4.410 4.052 0.358 RESID 43 (A): CA 52.420 52.420 50.646 1.774 RESID 43 (A): CB 18.750 18.750 19.668 -0.918 RESID 43 (A): H 9.420 9.420 8.410 1.010 RESID 44 (A): N 126.040 126.040 125.803 0.237 RESID 44 (A): HA 4.120 4.120 4.383 -0.263 RESID 44 (A): CA 53.790 53.790 52.712 1.079 RESID 44 (A): CB 18.680 18.680 19.587 -0.907 RESID 44 (A): H 8.260 8.260 7.935 0.325 RESID 45 (G): CA 45.620 45.620 44.888 0.732 RESID 45 (G): H 8.700 8.700 8.230 0.470 RESID 46 (E): N 119.650 119.650 118.646 1.004 RESID 46 (E): HA 4.470 4.470 4.428 0.042 RESID 46 (E): CA 55.870 55.870 55.245 0.625 RESID 46 (E): CB 30.520 30.520 31.918 -1.398 RESID 46 (E): H 8.110 8.110 7.301 0.809 RESID 47 (G): N 107.160 107.160 109.944 -2.784 RESID 47 (G): CA 45.910 45.910 45.849 0.061 RESID 47 (G): H 8.400 8.400 8.641 -0.241 RESID 48 (I): N 120.010 120.010 121.235 -1.225 RESID 48 (I): HA 4.620 4.620 4.341 0.279 RESID 48 (I): CA 58.500 58.500 57.841 0.659 RESID 48 (I): CB 39.400 39.400 41.269 -1.869 RESID 48 (I): H 7.440 7.440 7.379 0.061 RESID 49 (P): HA 4.530 4.530 4.508 0.022 RESID 49 (P): CA 63.590 63.590 62.066 1.524 RESID 49 (P): CB 31.880 31.880 32.190 -0.309 RESID 50 (I): N 122.120 122.120 119.920 2.200 RESID 50 (I): HA 4.150 4.150 3.956 0.194 RESID 50 (I): CA 63.310 63.310 61.219 2.091 RESID 50 (I): CB 38.020 38.020 38.517 -0.497 RESID 50 (I): H 8.720 8.720 8.141 0.579 RESID 51 (F): HA 4.770 4.770 4.565 0.205 RESID 51 (F): CA 57.900 57.900 57.905 -0.005 RESID 51 (F): CB 41.870 41.870 39.410 2.460 RESID 52 (E): HA 5.350 5.350 4.218 1.132 RESID 52 (E): CA 55.140 55.140 56.360 -1.220 RESID 52 (E): CB 32.030 32.030 30.492 1.538 RESID 53 (D): N 122.750 122.750 119.335 3.415 RESID 53 (D): HA 5.000 5.000 4.776 0.224 RESID 53 (D): CA 52.950 52.950 53.383 -0.433 RESID 53 (D): CB 44.770 44.770 44.675 0.095 RESID 53 (D): H 8.850 8.850 7.752 1.098 RESID 54 (F): N 121.100 121.100 121.315 -0.215 RESID 54 (F): HA 5.380 5.380 4.553 0.827 RESID 54 (F): CA 56.180 56.180 57.197 -1.017 RESID 54 (F): CB 42.110 42.110 39.773 2.337 RESID 54 (F): H 8.770 8.770 8.532 0.238 RESID 55 (V): N 125.760 125.760 124.785 0.975 RESID 55 (V): HA 4.320 4.320 4.375 -0.055 RESID 55 (V): CA 59.140 59.140 59.754 -0.614 RESID 55 (V): CB 34.940 34.940 35.390 -0.450 RESID 55 (V): H 8.290 8.290 8.049 0.241 RESID 56 (D): N 127.100 127.100 126.548 0.552 RESID 56 (D): HA 4.560 4.560 4.633 -0.073 RESID 56 (D): CA 54.980 54.980 54.838 0.142 RESID 56 (D): CB 42.730 42.730 41.902 0.828 RESID 56 (D): H 8.460 8.460 8.592 -0.132 RESID 57 (S): N 119.630 119.630 115.642 3.988 RESID 57 (S): HA 4.330 4.330 4.415 -0.085 RESID 57 (S): CA 60.630 60.630 60.917 -0.287 RESID 57 (S): CB 62.680 62.680 63.465 -0.785 RESID 57 (S): H 8.260 8.260 8.756 -0.496 RESID 58 (S): N 117.030 117.030 115.186 1.844 RESID 58 (S): HA 4.400 4.400 4.184 0.216 RESID 58 (S): CA 60.430 60.430 61.060 -0.630 RESID 58 (S): CB 63.700 63.700 62.597 1.103 RESID 58 (S): H 9.080 9.080 8.309 0.771 RESID 59 (V): N 119.350 119.350 118.114 1.236 RESID 59 (V): HA 3.790 3.790 3.469 0.321 RESID 59 (V): CA 65.670 65.670 64.315 1.355 RESID 59 (V): CB 32.400 32.400 31.010 1.390 RESID 59 (V): H 7.570 7.570 7.374 0.196 RESID 60 (G): N 104.070 104.070 106.554 -2.484 RESID 60 (G): CA 44.430 44.430 45.759 -1.329 RESID 60 (G): H 6.120 6.120 7.618 -1.498 RESID 61 (Y): N 117.690 117.690 118.866 -1.176 RESID 61 (Y): HA 5.030 5.030 5.427 -0.397 RESID 61 (Y): CA 56.320 56.320 54.335 1.985 RESID 61 (Y): CB 41.700 41.700 40.655 1.045 RESID 61 (Y): H 6.080 6.080 6.959 -0.879 RESID 62 (Y): N 126.650 126.650 120.874 5.776 RESID 62 (Y): HA 4.440 4.440 4.903 -0.463 RESID 62 (Y): CA 58.560 58.560 57.647 0.913 RESID 62 (Y): CB 43.550 43.550 43.135 0.415 RESID 62 (Y): H 8.440 8.440 9.056 -0.616 RESID 63 (T): N 122.160 122.160 119.877 2.283 RESID 63 (T): HA 4.780 4.780 4.671 0.109 RESID 63 (T): CA 61.610 61.610 60.879 0.731 RESID 63 (T): CB 69.810 69.810 70.132 -0.322 RESID 63 (T): H 7.380 7.380 7.444 -0.064 RESID 64 (V): N 127.940 127.940 125.456 2.484 RESID 64 (V): HA 3.660 3.660 4.639 -0.979 RESID 64 (V): CA 61.840 61.840 60.621 1.218 RESID 64 (V): CB 31.840 31.840 31.632 0.208 RESID 64 (V): H 8.860 8.860 8.156 0.704 RESID 65 (T): N 116.150 116.150 115.307 0.843 RESID 65 (T): HA 4.640 4.640 5.095 -0.455 RESID 65 (T): CA 59.470 59.470 59.756 -0.286 RESID 65 (T): CB 71.160 71.160 71.618 -0.458 RESID 65 (T): H 7.290 7.290 8.129 -0.839 RESID 66 (G): N 105.560 105.560 108.374 -2.814 RESID 66 (G): CA 45.860 45.860 44.865 0.995 RESID 66 (G): H 8.450 8.450 8.227 0.223 RESID 67 (L): N 119.080 119.080 120.463 -1.383 RESID 67 (L): HA 4.180 4.180 3.861 0.319 RESID 67 (L): CA 53.380 53.380 52.676 0.704 RESID 67 (L): CB 41.630 41.630 40.979 0.651 RESID 67 (L): H 7.850 7.850 8.096 -0.246 RESID 68 (E): N 120.030 120.030 123.845 -3.815 RESID 68 (E): HA 4.920 4.920 4.315 0.605 RESID 68 (E): CA 52.510 52.510 55.054 -2.544 RESID 68 (E): CB 31.040 31.040 29.208 1.832 RESID 68 (E): H 8.500 8.500 8.408 0.092 RESID 69 (P): HA 4.470 4.470 4.458 0.012 RESID 69 (P): CA 62.740 62.740 63.172 -0.432 RESID 69 (P): CB 31.410 31.410 32.116 -0.706 RESID 70 (G): N 106.940 106.940 108.583 -1.643 RESID 70 (G): CA 45.830 45.830 45.722 0.108 RESID 70 (G): H 8.500 8.500 8.818 -0.318 RESID 71 (I): N 120.080 120.080 121.517 -1.437 RESID 71 (I): HA 4.080 4.080 4.163 -0.083 RESID 71 (I): CA 58.710 58.710 60.247 -1.537 RESID 71 (I): CB 40.410 40.410 39.608 0.802 RESID 71 (I): H 7.510 7.510 7.429 0.081 RESID 72 (D): N 124.920 124.920 126.694 -1.774 RESID 72 (D): HA 4.930 4.930 4.647 0.283 RESID 72 (D): CA 54.260 54.260 53.484 0.775 RESID 72 (D): CB 41.120 41.120 41.452 -0.332 RESID 72 (D): H 8.190 8.190 8.458 -0.268 RESID 73 (Y): N 122.440 122.440 125.024 -2.584 RESID 73 (Y): HA 5.070 5.070 4.766 0.304 RESID 73 (Y): CA 57.390 57.390 57.726 -0.336 RESID 73 (Y): CB 40.550 40.550 40.532 0.018 RESID 73 (Y): H 9.310 9.310 8.522 0.788 RESID 74 (D): N 122.980 122.980 125.023 -2.043 RESID 74 (D): HA 5.220 5.220 4.924 0.296 RESID 74 (D): CA 53.900 53.900 54.198 -0.298 RESID 74 (D): CB 42.120 42.120 41.776 0.344 RESID 74 (D): H 9.290 9.290 8.848 0.442 RESID 75 (I): N 124.270 124.270 119.659 4.611 RESID 75 (I): HA 5.470 5.470 4.733 0.737 RESID 75 (I): CA 58.400 58.400 58.390 0.010 RESID 75 (I): CB 40.900 40.900 40.504 0.396 RESID 75 (I): H 8.810 8.810 8.343 0.467 RESID 76 (S): N 121.300 121.300 116.813 4.487 RESID 76 (S): HA 5.800 5.800 4.837 0.963 RESID 76 (S): CA 56.340 56.340 57.762 -1.422 RESID 76 (S): CB 66.180 66.180 64.770 1.410 RESID 76 (S): H 8.760 8.760 8.683 0.077 RESID 77 (V): N 124.740 124.740 124.346 0.394 RESID 77 (V): HA 4.760 4.760 4.294 0.466 RESID 77 (V): CA 61.190 61.190 61.633 -0.444 RESID 77 (V): CB 33.270 33.270 33.110 0.160 RESID 77 (V): H 9.420 9.420 8.385 1.035 RESID 78 (I): N 126.300 126.300 127.900 -1.600 RESID 78 (I): HA 4.710 4.710 4.345 0.365 RESID 78 (I): CA 61.160 61.160 60.405 0.755 RESID 78 (I): CB 41.050 41.050 40.206 0.844 RESID 78 (I): H 9.370 9.370 8.484 0.886 RESID 79 (T): N 122.350 122.350 122.987 -0.637 RESID 79 (T): HA 4.280 4.280 4.420 -0.140 RESID 79 (T): CA 64.260 64.260 62.040 2.220 RESID 79 (T): CB 69.130 69.130 69.381 -0.251 RESID 79 (T): H 8.550 8.550 8.393 0.157 RESID 80 (L): N 128.900 128.900 130.807 -1.907 RESID 80 (L): HA 4.730 4.730 4.664 0.066 RESID 80 (L): CA 54.060 54.060 54.332 -0.272 RESID 80 (L): CB 41.470 41.470 43.650 -2.180 RESID 80 (L): H 8.660 8.660 8.605 0.055 RESID 81 (I): N 121.640 121.640 119.337 2.303 RESID 81 (I): HA 4.870 4.870 4.450 0.420 RESID 81 (I): CA 59.300 59.300 59.972 -0.672 RESID 81 (I): CB 40.510 40.510 41.484 -0.974 RESID 81 (I): H 8.350 8.350 7.907 0.443 RESID 82 (N): N 123.240 123.240 121.523 1.717 RESID 82 (N): HA 4.640 4.640 4.611 0.029 RESID 82 (N): CA 53.450 53.450 54.123 -0.673 RESID 82 (N): CB 38.940 38.940 39.177 -0.237 RESID 82 (N): H 8.820 8.820 8.680 0.140 RESID 83 (G): N 112.680 112.680 107.474 5.206 RESID 83 (G): CA 45.420 45.420 44.392 1.028 RESID 83 (G): H 8.630 8.630 8.511 0.119 RESID 84 (G): N 108.560 108.560 106.634 1.926 RESID 84 (G): CA 45.190 45.190 44.289 0.901 RESID 84 (G): H 8.280 8.280 8.267 0.013 RESID 85 (E): N 120.690 120.690 120.041 0.649 RESID 85 (E): HA 4.320 4.320 4.203 0.117 RESID 85 (E): CA 56.480 56.480 56.505 -0.025 RESID 85 (E): CB 30.480 30.480 30.351 0.129 RESID 85 (E): H 8.460 8.460 8.329 0.131 RESID 86 (S): N 116.860 116.860 116.003 0.857 RESID 86 (S): HA 4.430 4.430 4.199 0.231 RESID 86 (S): CA 57.920 57.920 59.537 -1.617 RESID 86 (S): CB 63.720 63.720 63.516 0.204 RESID 86 (S): H 8.350 8.350 8.268 0.082 RESID 87 (A): N 126.890 126.890 127.011 -0.121 RESID 87 (A): HA 4.580 4.580 4.168 0.412 RESID 87 (A): CA 50.450 50.450 52.157 -1.708 RESID 87 (A): CB 18.110 18.110 17.646 0.464 RESID 87 (A): H 8.240 8.240 8.453 -0.213 RESID 88 (P): HA 4.470 4.470 4.258 0.212 RESID 88 (P): CA 62.960 62.960 64.037 -1.077 RESID 88 (P): CB 31.460 31.460 32.263 -0.803 RESID 89 (T): N 114.280 114.280 113.509 0.771 RESID 89 (T): HA 4.340 4.340 4.455 -0.115 RESID 89 (T): CA 62.320 62.320 61.117 1.202 RESID 89 (T): CB 69.530 69.530 69.731 -0.201 RESID 89 (T): H 8.270 8.270 7.510 0.760 RESID 90 (T): N 116.290 116.290 118.197 -1.907 RESID 90 (T): HA 4.330 4.330 4.359 -0.029 RESID 90 (T): CA 61.890 61.890 61.070 0.820 RESID 90 (T): CB 69.500 69.500 69.788 -0.288 RESID 90 (T): H 8.090 8.090 8.273 -0.183 RESID 91 (L): N 124.660 124.660 122.504 2.156 RESID 91 (L): HA 4.410 4.410 4.571 -0.161 RESID 91 (L): CA 55.590 55.590 54.701 0.889 RESID 91 (L): CB 41.600 41.600 42.017 -0.418 RESID 91 (L): H 8.290 8.290 8.485 -0.195 RESID 92 (T): N 115.030 115.030 117.111 -2.081 RESID 92 (T): HA 4.300 4.300 4.502 -0.202 RESID 92 (T): CA 61.890 61.890 61.032 0.858 RESID 92 (T): CB 69.500 69.500 69.697 -0.197 RESID 92 (T): H 8.100 8.100 8.301 -0.201 RESID 93 (Q): N 123.200 123.200 121.009 2.191 RESID 93 (Q): HA 4.350 4.350 4.312 0.038 RESID 93 (Q): CA 55.720 55.720 55.668 0.052 RESID 93 (Q): CB 29.050 29.050 29.582 -0.532 RESID 93 (Q): H 8.380 8.380 8.344 0.036 RESID 94 (Q): N 122.720 122.720 122.377 0.343 RESID 94 (Q): HA 4.400 4.400 4.133 0.267 RESID 94 (Q): CA 55.780 55.780 57.586 -1.806 RESID 94 (Q): CB 29.100 29.100 29.185 -0.085 RESID 94 (Q): H 8.480 8.480 8.604 -0.124 N HA C CA CB H RESID 5 (E): -0.214 0.089 ----- -0.572 1.728 0.054 RESID 6 (V): -2.771 -0.163 ----- -3.678 -3.192 -0.035 RESID 9 (L): 2.067 0.134 ----- -0.124 0.134 -0.587 RESID 11 (D): ----- 0.087 ----- -0.199 -3.110 ----- RESID 12 (L): 2.298 0.398 ----- -0.488 0.781 -0.950 RESID 13 (S): 3.718 -0.516 ----- -0.718 -0.086 0.973 RESID 14 (F): -0.975 0.468 ----- 0.243 -1.749 -0.346 RESID 15 (V): 0.454 0.172 ----- -1.529 1.278 0.624 RESID 16 (D): -3.193 -0.073 ----- -0.807 -1.444 -0.232 RESID 17 (I): -0.974 0.180 ----- 0.429 -0.685 0.176 RESID 18 (T): -0.265 0.307 ----- -0.873 0.440 0.758 RESID 19 (D): -5.175 -0.068 ----- -1.153 -0.267 0.038 RESID 20 (S): -4.911 0.054 ----- 0.219 2.239 0.228 RESID 21 (S): 0.333 0.045 ----- -0.933 0.313 -0.148 RESID 22 (I): -4.455 -0.211 ----- 1.561 0.992 0.281 RESID 23 (G): 0.330 ----- ----- 0.089 ----- -0.031 RESID 24 (L): -2.226 0.605 ----- -1.770 0.281 0.986 RESID 25 (R): -4.978 0.063 ----- -0.916 -0.201 0.585 RESID 26 (W): -3.549 -0.226 ----- 1.123 0.532 0.220 RESID 27 (T): -2.583 0.573 ----- -1.567 0.196 1.269 RESID 28 (P): ----- -0.066 ----- 0.277 -0.303 ----- RESID 29 (L): 2.496 -0.079 ----- 0.081 0.329 0.294 RESID 30 (N): -2.330 0.298 ----- -2.095 -0.394 -0.261 RESID 31 (S): 0.252 0.083 ----- -1.623 -0.498 0.185 RESID 32 (S): ----- 0.252 ----- -0.812 0.076 ----- RESID 33 (T): -5.103 0.144 ----- 0.438 0.085 -0.123 RESID 34 (I): -3.514 0.084 ----- 1.796 2.290 -0.413 RESID 35 (I): 5.424 -0.213 ----- 1.702 -2.249 1.164 RESID 36 (G): ----- ----- ----- -0.202 ----- ----- RESID 37 (Y): -3.802 0.363 ----- 3.415 -0.981 -0.816 RESID 38 (R): ----- 0.895 ----- -0.290 0.642 ----- RESID 39 (I): 5.262 0.774 ----- 0.085 2.168 1.035 RESID 40 (T): -2.459 0.665 ----- -0.960 0.883 0.852 RESID 41 (V): ----- 0.474 ----- 1.349 -0.763 0.377 RESID 42 (V): 1.283 0.351 ----- -0.086 -0.666 -0.227 RESID 43 (A): 2.595 0.358 ----- 1.774 -0.918 1.010 RESID 44 (A): 0.237 -0.263 ----- 1.079 -0.907 0.325 RESID 45 (G): ----- ----- ----- 0.732 ----- 0.470 RESID 46 (E): 1.004 0.042 ----- 0.625 -1.398 0.809 RESID 47 (G): -2.784 ----- ----- 0.061 ----- -0.241 RESID 48 (I): -1.225 0.279 ----- 0.659 -1.869 0.061 RESID 49 (P): ----- 0.022 ----- 1.524 -0.309 ----- RESID 50 (I): 2.200 0.194 ----- 2.091 -0.497 0.579 RESID 51 (F): ----- 0.205 ----- -0.005 2.460 ----- RESID 52 (E): ----- 1.132 ----- -1.220 1.538 ----- RESID 53 (D): 3.415 0.224 ----- -0.433 0.095 1.098 RESID 54 (F): -0.215 0.827 ----- -1.017 2.337 0.238 RESID 55 (V): 0.975 -0.055 ----- -0.614 -0.450 0.241 RESID 56 (D): 0.552 -0.073 ----- 0.142 0.828 -0.132 RESID 57 (S): 3.988 -0.085 ----- -0.287 -0.785 -0.496 RESID 58 (S): 1.844 0.216 ----- -0.630 1.103 0.771 RESID 59 (V): 1.236 0.321 ----- 1.355 1.390 0.196 RESID 60 (G): -2.484 ----- ----- -1.329 ----- -1.498 RESID 61 (Y): -1.176 -0.397 ----- 1.985 1.045 -0.879 RESID 62 (Y): 5.776 -0.463 ----- 0.913 0.415 -0.616 RESID 63 (T): 2.283 0.109 ----- 0.731 -0.322 -0.064 RESID 64 (V): 2.484 -0.979 ----- 1.218 0.208 0.704 RESID 65 (T): 0.843 -0.455 ----- -0.286 -0.458 -0.839 RESID 66 (G): -2.814 ----- ----- 0.995 ----- 0.223 RESID 67 (L): -1.383 0.319 ----- 0.704 0.651 -0.246 RESID 68 (E): -3.815 0.605 ----- -2.544 1.832 0.092 RESID 69 (P): ----- 0.012 ----- -0.432 -0.706 ----- RESID 70 (G): -1.643 ----- ----- 0.108 ----- -0.318 RESID 71 (I): -1.437 -0.083 ----- -1.537 0.802 0.081 RESID 72 (D): -1.774 0.283 ----- 0.775 -0.332 -0.268 RESID 73 (Y): -2.584 0.304 ----- -0.336 0.018 0.788 RESID 74 (D): -2.043 0.296 ----- -0.298 0.344 0.442 RESID 75 (I): 4.611 0.737 ----- 0.010 0.396 0.467 RESID 76 (S): 4.487 0.963 ----- -1.422 1.410 0.077 RESID 77 (V): 0.394 0.466 ----- -0.444 0.160 1.035 RESID 78 (I): -1.600 0.365 ----- 0.755 0.844 0.886 RESID 79 (T): -0.637 -0.140 ----- 2.220 -0.251 0.157 RESID 80 (L): -1.907 0.066 ----- -0.272 -2.180 0.055 RESID 81 (I): 2.303 0.420 ----- -0.672 -0.974 0.443 RESID 82 (N): 1.717 0.029 ----- -0.673 -0.237 0.140 RESID 83 (G): 5.206 ----- ----- 1.028 ----- 0.119 RESID 84 (G): 1.926 ----- ----- 0.901 ----- 0.013 RESID 85 (E): 0.649 0.117 ----- -0.025 0.129 0.131 RESID 86 (S): 0.857 0.231 ----- -1.617 0.204 0.082 RESID 87 (A): -0.121 0.412 ----- -1.708 0.464 -0.213 RESID 88 (P): ----- 0.212 ----- -1.077 -0.803 ----- RESID 89 (T): 0.771 -0.115 ----- 1.202 -0.201 0.760 RESID 90 (T): -1.907 -0.029 ----- 0.820 -0.288 -0.183 RESID 91 (L): 2.156 -0.161 ----- 0.889 -0.418 -0.195 RESID 92 (T): -2.081 -0.202 ----- 0.858 -0.197 -0.201 RESID 93 (Q): 2.191 0.038 ----- 0.052 -0.532 0.036 RESID 94 (Q): 0.343 0.267 ----- -1.806 -0.085 -0.124 DATA CS_STAT_INFO N RMS: 2.711 ppm Count: 75 Average Difference: 0.082 +/- 2.728 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 94 Average Difference: -0.135 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 88 Average Difference: 0.036 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 79 Average Difference: -0.026 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 77 Average Difference: -0.155 +/- 0.544 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.425 -0.025 RESID 4 (S): CA 58.290 58.290 58.210 0.080 RESID 4 (S): CB 63.790 63.790 64.275 -0.485 RESID 5 (E): N 121.960 121.960 125.180 -3.220 RESID 5 (E): HA 4.410 4.410 4.490 -0.080 RESID 5 (E): CA 55.610 55.610 56.252 -0.642 RESID 5 (E): CB 31.950 31.950 30.426 1.524 RESID 5 (E): H 8.450 8.450 8.402 0.048 RESID 6 (V): N 122.170 122.170 119.955 2.215 RESID 6 (V): HA 4.070 4.070 4.580 -0.510 RESID 6 (V): CA 56.380 56.380 59.510 -3.130 RESID 6 (V): CB 29.500 29.500 31.598 -2.098 RESID 6 (V): H 8.260 8.260 8.108 0.152 RESID 9 (L): N 123.830 123.830 127.036 -3.206 RESID 9 (L): HA 4.490 4.490 4.529 -0.039 RESID 9 (L): CA 54.820 54.820 55.062 -0.242 RESID 9 (L): CB 41.930 41.930 42.117 -0.187 RESID 9 (L): H 7.770 7.770 8.459 -0.689 RESID 11 (D): HA 4.730 4.730 4.820 -0.090 RESID 11 (D): CA 53.060 53.060 53.355 -0.295 RESID 11 (D): CB 38.110 38.110 42.527 -4.417 RESID 12 (L): N 122.730 122.730 122.418 0.312 RESID 12 (L): HA 4.660 4.660 4.303 0.357 RESID 12 (L): CA 55.130 55.130 55.629 -0.499 RESID 12 (L): CB 43.390 43.390 42.690 0.700 RESID 12 (L): H 7.420 7.420 8.304 -0.884 RESID 13 (S): N 120.760 120.760 120.660 0.100 RESID 13 (S): HA 4.270 4.270 4.708 -0.438 RESID 13 (S): CA 56.880 56.880 57.553 -0.673 RESID 13 (S): CB 65.890 65.890 66.052 -0.162 RESID 13 (S): H 9.020 9.020 8.150 0.870 RESID 14 (F): N 119.920 119.920 119.998 -0.078 RESID 14 (F): HA 5.510 5.510 4.833 0.677 RESID 14 (F): CA 56.760 56.760 56.941 -0.182 RESID 14 (F): CB 39.930 39.930 41.084 -1.155 RESID 14 (F): H 8.370 8.370 8.776 -0.406 RESID 15 (V): N 117.820 117.820 117.286 0.534 RESID 15 (V): HA 4.680 4.680 4.617 0.063 RESID 15 (V): CA 58.880 58.880 60.612 -1.732 RESID 15 (V): CB 36.900 36.900 35.213 1.687 RESID 15 (V): H 9.100 9.100 8.392 0.708 RESID 16 (D): N 116.850 116.850 118.291 -1.441 RESID 16 (D): HA 4.190 4.190 4.298 -0.108 RESID 16 (D): CA 54.550 54.550 55.635 -1.085 RESID 16 (D): CB 38.920 38.920 39.586 -0.666 RESID 16 (D): H 8.520 8.520 8.853 -0.333 RESID 17 (I): N 118.600 118.600 119.308 -0.708 RESID 17 (I): HA 4.150 4.150 3.941 0.209 RESID 17 (I): CA 63.190 63.190 63.064 0.126 RESID 17 (I): CB 37.770 37.770 38.536 -0.766 RESID 17 (I): H 8.150 8.150 7.969 0.181 RESID 18 (T): N 122.160 122.160 121.708 0.452 RESID 18 (T): HA 4.910 4.910 4.582 0.328 RESID 18 (T): CA 60.570 60.570 60.779 -0.209 RESID 18 (T): CB 70.600 70.600 70.284 0.316 RESID 18 (T): H 8.740 8.740 8.234 0.506 RESID 19 (D): N 115.600 115.600 121.686 -6.086 RESID 19 (D): HA 4.480 4.480 4.595 -0.115 RESID 19 (D): CA 54.880 54.880 55.692 -0.812 RESID 19 (D): CB 40.430 40.430 40.251 0.179 RESID 19 (D): H 8.450 8.450 8.559 -0.109 RESID 20 (S): N 108.500 108.500 113.663 -5.163 RESID 20 (S): HA 4.620 4.620 4.832 -0.212 RESID 20 (S): CA 57.660 57.660 58.214 -0.554 RESID 20 (S): CB 66.090 66.090 64.282 1.808 RESID 20 (S): H 8.120 8.120 8.054 0.066 RESID 21 (S): N 116.590 116.590 113.685 2.905 RESID 21 (S): HA 5.230 5.230 5.488 -0.258 RESID 21 (S): CA 56.730 56.730 57.218 -0.488 RESID 21 (S): CB 66.730 66.730 66.283 0.447 RESID 21 (S): H 7.530 7.530 7.520 0.010 RESID 22 (I): N 113.850 113.850 115.674 -1.824 RESID 22 (I): HA 4.490 4.490 4.818 -0.328 RESID 22 (I): CA 60.320 60.320 59.176 1.144 RESID 22 (I): CB 42.650 42.650 41.998 0.652 RESID 22 (I): H 8.210 8.210 8.000 0.210 RESID 23 (G): N 112.950 112.950 112.144 0.806 RESID 23 (G): CA 44.110 44.110 44.324 -0.214 RESID 23 (G): H 8.300 8.300 8.636 -0.336 RESID 24 (L): N 123.740 123.740 125.904 -2.164 RESID 24 (L): HA 4.820 4.820 4.201 0.619 RESID 24 (L): CA 53.930 53.930 55.655 -1.725 RESID 24 (L): CB 42.470 42.470 41.863 0.607 RESID 24 (L): H 8.820 8.820 7.686 1.134 RESID 25 (R): N 119.980 119.980 125.463 -5.483 RESID 25 (R): HA 4.890 4.890 4.759 0.131 RESID 25 (R): CA 54.040 54.040 54.712 -0.673 RESID 25 (R): CB 33.850 33.850 34.002 -0.152 RESID 25 (R): H 8.570 8.570 7.953 0.617 RESID 26 (W): N 122.480 122.480 124.348 -1.868 RESID 26 (W): HA 4.840 4.840 5.075 -0.235 RESID 26 (W): CA 56.790 56.790 56.168 0.622 RESID 26 (W): CB 31.460 31.460 31.189 0.270 RESID 26 (W): H 7.960 7.960 7.386 0.574 RESID 27 (T): N 119.820 119.820 118.934 0.886 RESID 27 (T): HA 4.750 4.750 4.526 0.224 RESID 27 (T): CA 60.690 60.690 59.924 0.766 RESID 27 (T): CB 68.460 68.460 69.181 -0.721 RESID 27 (T): H 9.780 9.780 8.433 1.347 RESID 28 (P): HA 4.470 4.470 4.441 0.029 RESID 28 (P): CA 63.260 63.260 63.251 0.009 RESID 28 (P): CB 31.980 31.980 32.170 -0.190 RESID 29 (L): N 124.220 124.220 122.347 1.873 RESID 29 (L): HA 4.490 4.490 4.406 0.084 RESID 29 (L): CA 54.150 54.150 54.867 -0.717 RESID 29 (L): CB 43.040 43.040 42.107 0.933 RESID 29 (L): H 8.570 8.570 8.257 0.313 RESID 30 (N): N 119.950 119.950 120.619 -0.669 RESID 30 (N): HA 4.700 4.700 4.463 0.237 RESID 30 (N): CA 53.570 53.570 55.588 -2.018 RESID 30 (N): CB 38.340 38.340 38.483 -0.143 RESID 30 (N): H 8.630 8.630 8.889 -0.259 RESID 31 (S): N 114.290 114.290 112.819 1.471 RESID 31 (S): HA 4.560 4.560 4.391 0.169 RESID 31 (S): CA 57.500 57.500 59.392 -1.893 RESID 31 (S): CB 63.480 63.480 63.315 0.165 RESID 31 (S): H 8.090 8.090 7.969 0.121 RESID 32 (S): HA 4.560 4.560 4.444 0.116 RESID 32 (S): CA 58.140 58.140 59.307 -1.167 RESID 32 (S): CB 63.730 63.730 63.953 -0.223 RESID 33 (T): N 114.160 114.160 118.301 -4.141 RESID 33 (T): HA 4.300 4.300 4.295 0.005 RESID 33 (T): CA 63.620 63.620 62.559 1.061 RESID 33 (T): CB 69.530 69.530 69.444 0.086 RESID 33 (T): H 8.000 8.000 8.237 -0.237 RESID 34 (I): N 121.090 121.090 126.296 -5.206 RESID 34 (I): HA 4.300 4.300 4.295 0.005 RESID 34 (I): CA 61.920 61.920 59.780 2.140 RESID 34 (I): CB 38.080 38.080 36.108 1.972 RESID 34 (I): H 7.980 7.980 8.449 -0.469 RESID 35 (I): N 126.230 126.230 121.209 5.021 RESID 35 (I): HA 4.220 4.220 4.389 -0.169 RESID 35 (I): CA 61.720 61.720 58.914 2.806 RESID 35 (I): CB 38.790 38.790 41.354 -2.564 RESID 35 (I): H 8.810 8.810 7.388 1.422 RESID 36 (G): CA 45.520 45.520 45.902 -0.382 RESID 37 (Y): N 120.400 120.400 125.238 -4.838 RESID 37 (Y): HA 5.070 5.070 4.473 0.597 RESID 37 (Y): CA 57.930 57.930 58.331 -0.401 RESID 37 (Y): CB 38.950 38.950 40.269 -1.319 RESID 37 (Y): H 7.340 7.340 8.006 -0.666 RESID 38 (R): HA 5.150 5.150 4.668 0.482 RESID 38 (R): CA 54.450 54.450 54.271 0.179 RESID 38 (R): CB 31.530 31.530 32.888 -1.358 RESID 39 (I): N 129.570 129.570 124.168 5.402 RESID 39 (I): HA 5.060 5.060 4.506 0.554 RESID 39 (I): CA 60.030 60.030 60.013 0.017 RESID 39 (I): CB 40.780 40.780 38.479 2.301 RESID 39 (I): H 9.040 9.040 8.307 0.733 RESID 40 (T): N 120.430 120.430 123.203 -2.773 RESID 40 (T): HA 5.210 5.210 4.555 0.655 RESID 40 (T): CA 61.130 61.130 61.799 -0.669 RESID 40 (T): CB 71.090 71.090 70.465 0.625 RESID 40 (T): H 8.880 8.880 7.973 0.907 RESID 41 (V): HA 5.030 5.030 4.562 0.468 RESID 41 (V): CA 61.280 61.280 59.945 1.335 RESID 41 (V): CB 33.800 33.800 34.141 -0.341 RESID 41 (V): H 8.820 8.820 8.504 0.316 RESID 42 (V): N 127.670 127.670 126.588 1.082 RESID 42 (V): HA 4.650 4.650 4.245 0.405 RESID 42 (V): CA 60.320 60.320 60.148 0.172 RESID 42 (V): CB 35.800 35.800 36.223 -0.423 RESID 42 (V): H 9.100 9.100 9.076 0.024 RESID 43 (A): N 131.340 131.340 128.183 3.157 RESID 43 (A): HA 4.410 4.410 3.409 1.001 RESID 43 (A): CA 52.420 52.420 50.498 1.922 RESID 43 (A): CB 18.750 18.750 19.117 -0.367 RESID 43 (A): H 9.420 9.420 8.121 1.299 RESID 44 (A): N 126.040 126.040 126.678 -0.638 RESID 44 (A): HA 4.120 4.120 4.261 -0.141 RESID 44 (A): CA 53.790 53.790 53.957 -0.167 RESID 44 (A): CB 18.680 18.680 19.689 -1.009 RESID 44 (A): H 8.260 8.260 8.226 0.034 RESID 45 (G): CA 45.620 45.620 45.667 -0.047 RESID 45 (G): H 8.700 8.700 8.203 0.497 RESID 46 (E): N 119.650 119.650 119.792 -0.142 RESID 46 (E): HA 4.470 4.470 4.433 0.037 RESID 46 (E): CA 55.870 55.870 55.344 0.526 RESID 46 (E): CB 30.520 30.520 30.069 0.451 RESID 46 (E): H 8.110 8.110 7.708 0.402 RESID 47 (G): N 107.160 107.160 111.903 -4.743 RESID 47 (G): CA 45.910 45.910 46.044 -0.134 RESID 47 (G): H 8.400 8.400 8.686 -0.286 RESID 48 (I): N 120.010 120.010 121.497 -1.487 RESID 48 (I): HA 4.620 4.620 4.364 0.256 RESID 48 (I): CA 58.500 58.500 58.077 0.423 RESID 48 (I): CB 39.400 39.400 41.015 -1.615 RESID 48 (I): H 7.440 7.440 7.847 -0.407 RESID 49 (P): HA 4.530 4.530 4.460 0.070 RESID 49 (P): CA 63.590 63.590 61.975 1.615 RESID 49 (P): CB 31.880 31.880 32.707 -0.827 RESID 50 (I): N 122.120 122.120 119.744 2.376 RESID 50 (I): HA 4.150 4.150 3.927 0.223 RESID 50 (I): CA 63.310 63.310 60.848 2.462 RESID 50 (I): CB 38.020 38.020 38.851 -0.831 RESID 50 (I): H 8.720 8.720 7.728 0.992 RESID 51 (F): HA 4.770 4.770 4.411 0.359 RESID 51 (F): CA 57.900 57.900 58.273 -0.373 RESID 51 (F): CB 41.870 41.870 39.266 2.604 RESID 52 (E): HA 5.350 5.350 4.210 1.140 RESID 52 (E): CA 55.140 55.140 56.091 -0.951 RESID 52 (E): CB 32.030 32.030 31.115 0.915 RESID 53 (D): N 122.750 122.750 118.764 3.986 RESID 53 (D): HA 5.000 5.000 4.823 0.177 RESID 53 (D): CA 52.950 52.950 53.213 -0.263 RESID 53 (D): CB 44.770 44.770 44.553 0.217 RESID 53 (D): H 8.850 8.850 7.692 1.158 RESID 54 (F): N 121.100 121.100 119.972 1.128 RESID 54 (F): HA 5.380 5.380 5.310 0.070 RESID 54 (F): CA 56.180 56.180 56.623 -0.443 RESID 54 (F): CB 42.110 42.110 40.917 1.193 RESID 54 (F): H 8.770 8.770 8.625 0.145 RESID 55 (V): N 125.760 125.760 123.978 1.782 RESID 55 (V): HA 4.320 4.320 4.510 -0.190 RESID 55 (V): CA 59.140 59.140 59.819 -0.680 RESID 55 (V): CB 34.940 34.940 35.597 -0.657 RESID 55 (V): H 8.290 8.290 8.213 0.077 RESID 56 (D): N 127.100 127.100 129.024 -1.924 RESID 56 (D): HA 4.560 4.560 4.591 -0.031 RESID 56 (D): CA 54.980 54.980 55.113 -0.133 RESID 56 (D): CB 42.730 42.730 41.525 1.205 RESID 56 (D): H 8.460 8.460 8.775 -0.315 RESID 57 (S): N 119.630 119.630 118.654 0.976 RESID 57 (S): HA 4.330 4.330 4.610 -0.280 RESID 57 (S): CA 60.630 60.630 61.474 -0.844 RESID 57 (S): CB 62.680 62.680 63.393 -0.713 RESID 57 (S): H 8.260 8.260 8.792 -0.532 RESID 58 (S): N 117.030 117.030 116.008 1.022 RESID 58 (S): HA 4.400 4.400 4.318 0.082 RESID 58 (S): CA 60.430 60.430 60.882 -0.452 RESID 58 (S): CB 63.700 63.700 62.926 0.774 RESID 58 (S): H 9.080 9.080 8.468 0.612 RESID 59 (V): N 119.350 119.350 120.069 -0.719 RESID 59 (V): HA 3.790 3.790 3.899 -0.109 RESID 59 (V): CA 65.670 65.670 64.377 1.293 RESID 59 (V): CB 32.400 32.400 32.138 0.262 RESID 59 (V): H 7.570 7.570 7.530 0.040 RESID 60 (G): N 104.070 104.070 106.932 -2.862 RESID 60 (G): CA 44.430 44.430 45.187 -0.756 RESID 60 (G): H 6.120 6.120 7.802 -1.682 RESID 61 (Y): N 117.690 117.690 117.121 0.569 RESID 61 (Y): HA 5.030 5.030 4.696 0.334 RESID 61 (Y): CA 56.320 56.320 56.391 -0.071 RESID 61 (Y): CB 41.700 41.700 41.175 0.525 RESID 61 (Y): H 6.080 6.080 7.282 -1.202 RESID 62 (Y): N 126.650 126.650 124.338 2.312 RESID 62 (Y): HA 4.440 4.440 4.514 -0.074 RESID 62 (Y): CA 58.560 58.560 57.536 1.024 RESID 62 (Y): CB 43.550 43.550 43.099 0.451 RESID 62 (Y): H 8.440 8.440 7.591 0.849 RESID 63 (T): N 122.160 122.160 118.202 3.958 RESID 63 (T): HA 4.780 4.780 4.636 0.144 RESID 63 (T): CA 61.610 61.610 60.388 1.222 RESID 63 (T): CB 69.810 69.810 70.691 -0.881 RESID 63 (T): H 7.380 7.380 6.875 0.505 RESID 64 (V): N 127.940 127.940 125.383 2.557 RESID 64 (V): HA 3.660 3.660 4.675 -1.015 RESID 64 (V): CA 61.840 61.840 60.286 1.554 RESID 64 (V): CB 31.840 31.840 32.535 -0.695 RESID 64 (V): H 8.860 8.860 8.297 0.563 RESID 65 (T): N 116.150 116.150 115.558 0.592 RESID 65 (T): HA 4.640 4.640 5.250 -0.610 RESID 65 (T): CA 59.470 59.470 59.842 -0.372 RESID 65 (T): CB 71.160 71.160 71.648 -0.488 RESID 65 (T): H 7.290 7.290 8.271 -0.981 RESID 66 (G): N 105.560 105.560 110.453 -4.893 RESID 66 (G): CA 45.860 45.860 44.963 0.897 RESID 66 (G): H 8.450 8.450 8.405 0.045 RESID 67 (L): N 119.080 119.080 120.233 -1.153 RESID 67 (L): HA 4.180 4.180 4.511 -0.331 RESID 67 (L): CA 53.380 53.380 52.494 0.886 RESID 67 (L): CB 41.630 41.630 42.100 -0.470 RESID 67 (L): H 7.850 7.850 7.487 0.363 RESID 68 (E): N 120.030 120.030 123.310 -3.280 RESID 68 (E): HA 4.920 4.920 4.148 0.772 RESID 68 (E): CA 52.510 52.510 56.035 -3.525 RESID 68 (E): CB 31.040 31.040 29.072 1.968 RESID 68 (E): H 8.500 8.500 8.099 0.401 RESID 69 (P): HA 4.470 4.470 4.341 0.129 RESID 69 (P): CA 62.740 62.740 62.830 -0.090 RESID 69 (P): CB 31.410 31.410 32.308 -0.898 RESID 70 (G): N 106.940 106.940 109.214 -2.274 RESID 70 (G): CA 45.830 45.830 45.991 -0.161 RESID 70 (G): H 8.500 8.500 8.610 -0.110 RESID 71 (I): N 120.080 120.080 118.635 1.445 RESID 71 (I): HA 4.080 4.080 4.258 -0.178 RESID 71 (I): CA 58.710 58.710 59.682 -0.972 RESID 71 (I): CB 40.410 40.410 41.206 -0.797 RESID 71 (I): H 7.510 7.510 7.158 0.352 RESID 72 (D): N 124.920 124.920 125.957 -1.037 RESID 72 (D): HA 4.930 4.930 4.728 0.202 RESID 72 (D): CA 54.260 54.260 53.249 1.011 RESID 72 (D): CB 41.120 41.120 40.756 0.364 RESID 72 (D): H 8.190 8.190 8.505 -0.315 RESID 73 (Y): N 122.440 122.440 124.748 -2.308 RESID 73 (Y): HA 5.070 5.070 4.858 0.212 RESID 73 (Y): CA 57.390 57.390 55.913 1.477 RESID 73 (Y): CB 40.550 40.550 40.471 0.079 RESID 73 (Y): H 9.310 9.310 8.232 1.078 RESID 74 (D): N 122.980 122.980 126.024 -3.044 RESID 74 (D): HA 5.220 5.220 4.913 0.307 RESID 74 (D): CA 53.900 53.900 53.746 0.154 RESID 74 (D): CB 42.120 42.120 41.483 0.637 RESID 74 (D): H 9.290 9.290 8.843 0.447 RESID 75 (I): N 124.270 124.270 120.447 3.823 RESID 75 (I): HA 5.470 5.470 4.961 0.509 RESID 75 (I): CA 58.400 58.400 58.420 -0.020 RESID 75 (I): CB 40.900 40.900 40.809 0.091 RESID 75 (I): H 8.810 8.810 8.273 0.537 RESID 76 (S): N 121.300 121.300 116.058 5.242 RESID 76 (S): HA 5.800 5.800 4.735 1.065 RESID 76 (S): CA 56.340 56.340 58.269 -1.929 RESID 76 (S): CB 66.180 66.180 66.219 -0.039 RESID 76 (S): H 8.760 8.760 8.785 -0.025 RESID 77 (V): N 124.740 124.740 123.960 0.780 RESID 77 (V): HA 4.760 4.760 4.291 0.469 RESID 77 (V): CA 61.190 61.190 61.202 -0.012 RESID 77 (V): CB 33.270 33.270 32.427 0.843 RESID 77 (V): H 9.420 9.420 8.475 0.945 RESID 78 (I): N 126.300 126.300 129.280 -2.980 RESID 78 (I): HA 4.710 4.710 4.246 0.464 RESID 78 (I): CA 61.160 61.160 61.321 -0.161 RESID 78 (I): CB 41.050 41.050 38.145 2.905 RESID 78 (I): H 9.370 9.370 8.129 1.241 RESID 79 (T): N 122.350 122.350 120.092 2.258 RESID 79 (T): HA 4.280 4.280 4.564 -0.284 RESID 79 (T): CA 64.260 64.260 61.159 3.101 RESID 79 (T): CB 69.130 69.130 69.439 -0.309 RESID 79 (T): H 8.550 8.550 8.363 0.187 RESID 80 (L): N 128.900 128.900 129.005 -0.105 RESID 80 (L): HA 4.730 4.730 4.792 -0.062 RESID 80 (L): CA 54.060 54.060 54.501 -0.441 RESID 80 (L): CB 41.470 41.470 45.017 -3.547 RESID 80 (L): H 8.660 8.660 8.798 -0.138 RESID 81 (I): N 121.640 121.640 120.683 0.957 RESID 81 (I): HA 4.870 4.870 4.398 0.472 RESID 81 (I): CA 59.300 59.300 58.964 0.336 RESID 81 (I): CB 40.510 40.510 40.628 -0.118 RESID 81 (I): H 8.350 8.350 8.193 0.157 RESID 82 (N): N 123.240 123.240 120.188 3.052 RESID 82 (N): HA 4.640 4.640 4.549 0.091 RESID 82 (N): CA 53.450 53.450 54.628 -1.178 RESID 82 (N): CB 38.940 38.940 39.322 -0.382 RESID 82 (N): H 8.820 8.820 8.656 0.164 RESID 83 (G): N 112.680 112.680 108.006 4.674 RESID 83 (G): CA 45.420 45.420 44.865 0.555 RESID 83 (G): H 8.630 8.630 7.609 1.021 RESID 84 (G): N 108.560 108.560 108.562 -0.002 RESID 84 (G): CA 45.190 45.190 44.372 0.818 RESID 84 (G): H 8.280 8.280 8.118 0.162 RESID 85 (E): N 120.690 120.690 118.963 1.727 RESID 85 (E): HA 4.320 4.320 4.417 -0.097 RESID 85 (E): CA 56.480 56.480 56.408 0.072 RESID 85 (E): CB 30.480 30.480 29.885 0.595 RESID 85 (E): H 8.460 8.460 8.289 0.171 RESID 86 (S): N 116.860 116.860 117.775 -0.915 RESID 86 (S): HA 4.430 4.430 4.530 -0.100 RESID 86 (S): CA 57.920 57.920 58.387 -0.467 RESID 86 (S): CB 63.720 63.720 64.116 -0.396 RESID 86 (S): H 8.350 8.350 8.708 -0.358 RESID 87 (A): N 126.890 126.890 123.980 2.910 RESID 87 (A): HA 4.580 4.580 4.400 0.180 RESID 87 (A): CA 50.450 50.450 51.227 -0.777 RESID 87 (A): CB 18.110 18.110 18.938 -0.828 RESID 87 (A): H 8.240 8.240 8.148 0.092 RESID 88 (P): HA 4.470 4.470 4.506 -0.036 RESID 88 (P): CA 62.960 62.960 62.581 0.379 RESID 88 (P): CB 31.460 31.460 32.258 -0.798 RESID 89 (T): N 114.280 114.280 119.060 -4.780 RESID 89 (T): HA 4.340 4.340 4.446 -0.106 RESID 89 (T): CA 62.320 62.320 62.777 -0.457 RESID 89 (T): CB 69.530 69.530 69.138 0.392 RESID 89 (T): H 8.270 8.270 8.407 -0.137 RESID 90 (T): N 116.290 116.290 118.065 -1.775 RESID 90 (T): HA 4.330 4.330 4.487 -0.157 RESID 90 (T): CA 61.890 61.890 61.033 0.857 RESID 90 (T): CB 69.500 69.500 69.865 -0.365 RESID 90 (T): H 8.090 8.090 8.244 -0.154 RESID 91 (L): N 124.660 124.660 123.733 0.927 RESID 91 (L): HA 4.410 4.410 4.598 -0.188 RESID 91 (L): CA 55.590 55.590 54.488 1.102 RESID 91 (L): CB 41.600 41.600 42.728 -1.128 RESID 91 (L): H 8.290 8.290 8.410 -0.120 RESID 92 (T): N 115.030 115.030 116.282 -1.252 RESID 92 (T): HA 4.300 4.300 4.516 -0.216 RESID 92 (T): CA 61.890 61.890 61.563 0.327 RESID 92 (T): CB 69.500 69.500 69.724 -0.224 RESID 92 (T): H 8.100 8.100 8.294 -0.194 RESID 93 (Q): N 123.200 123.200 123.776 -0.576 RESID 93 (Q): HA 4.350 4.350 4.369 -0.019 RESID 93 (Q): CA 55.720 55.720 55.626 0.094 RESID 93 (Q): CB 29.050 29.050 29.114 -0.064 RESID 93 (Q): H 8.380 8.380 8.553 -0.173 RESID 94 (Q): N 122.720 122.720 124.920 -2.200 RESID 94 (Q): HA 4.400 4.400 4.423 -0.023 RESID 94 (Q): CA 55.780 55.780 55.557 0.223 RESID 94 (Q): CB 29.100 29.100 27.761 1.339 RESID 94 (Q): H 8.480 8.480 8.648 -0.168 N HA C CA CB H RESID 5 (E): -3.220 -0.080 ----- -0.642 1.524 0.048 RESID 6 (V): 2.215 -0.510 ----- -3.130 -2.098 0.152 RESID 9 (L): -3.206 -0.039 ----- -0.242 -0.187 -0.689 RESID 11 (D): ----- -0.090 ----- -0.295 -4.417 ----- RESID 12 (L): 0.312 0.357 ----- -0.499 0.700 -0.884 RESID 13 (S): 0.100 -0.438 ----- -0.673 -0.162 0.870 RESID 14 (F): -0.078 0.677 ----- -0.182 -1.155 -0.406 RESID 15 (V): 0.534 0.063 ----- -1.732 1.687 0.708 RESID 16 (D): -1.441 -0.108 ----- -1.085 -0.666 -0.333 RESID 17 (I): -0.708 0.209 ----- 0.126 -0.766 0.181 RESID 18 (T): 0.452 0.328 ----- -0.209 0.316 0.506 RESID 19 (D): -6.086 -0.115 ----- -0.812 0.179 -0.109 RESID 20 (S): -5.163 -0.212 ----- -0.554 1.808 0.066 RESID 21 (S): 2.905 -0.258 ----- -0.488 0.447 0.010 RESID 22 (I): -1.824 -0.328 ----- 1.144 0.652 0.210 RESID 23 (G): 0.806 ----- ----- -0.214 ----- -0.336 RESID 24 (L): -2.164 0.619 ----- -1.725 0.607 1.134 RESID 25 (R): -5.483 0.131 ----- -0.673 -0.152 0.617 RESID 26 (W): -1.868 -0.235 ----- 0.622 0.270 0.574 RESID 27 (T): 0.886 0.224 ----- 0.766 -0.721 1.347 RESID 28 (P): ----- 0.029 ----- 0.009 -0.190 ----- RESID 29 (L): 1.873 0.084 ----- -0.717 0.933 0.313 RESID 30 (N): -0.669 0.237 ----- -2.018 -0.143 -0.259 RESID 31 (S): 1.471 0.169 ----- -1.893 0.165 0.121 RESID 32 (S): ----- 0.116 ----- -1.167 -0.223 ----- RESID 33 (T): -4.141 0.005 ----- 1.061 0.086 -0.237 RESID 34 (I): -5.206 0.005 ----- 2.140 1.972 -0.469 RESID 35 (I): 5.021 -0.169 ----- 2.806 -2.564 1.422 RESID 36 (G): ----- ----- ----- -0.382 ----- ----- RESID 37 (Y): -4.838 0.597 ----- -0.401 -1.319 -0.666 RESID 38 (R): ----- 0.482 ----- 0.179 -1.358 ----- RESID 39 (I): 5.402 0.554 ----- 0.017 2.301 0.733 RESID 40 (T): -2.773 0.655 ----- -0.669 0.625 0.907 RESID 41 (V): ----- 0.468 ----- 1.335 -0.341 0.316 RESID 42 (V): 1.082 0.405 ----- 0.172 -0.423 0.024 RESID 43 (A): 3.157 1.001 ----- 1.922 -0.367 1.299 RESID 44 (A): -0.638 -0.141 ----- -0.167 -1.009 0.034 RESID 45 (G): ----- ----- ----- -0.047 ----- 0.497 RESID 46 (E): -0.142 0.037 ----- 0.526 0.451 0.402 RESID 47 (G): -4.743 ----- ----- -0.134 ----- -0.286 RESID 48 (I): -1.487 0.256 ----- 0.423 -1.615 -0.407 RESID 49 (P): ----- 0.070 ----- 1.615 -0.827 ----- RESID 50 (I): 2.376 0.223 ----- 2.462 -0.831 0.992 RESID 51 (F): ----- 0.359 ----- -0.373 2.604 ----- RESID 52 (E): ----- 1.140 ----- -0.951 0.915 ----- RESID 53 (D): 3.986 0.177 ----- -0.263 0.217 1.158 RESID 54 (F): 1.128 0.070 ----- -0.443 1.193 0.145 RESID 55 (V): 1.782 -0.190 ----- -0.680 -0.657 0.077 RESID 56 (D): -1.924 -0.031 ----- -0.133 1.205 -0.315 RESID 57 (S): 0.976 -0.280 ----- -0.844 -0.713 -0.532 RESID 58 (S): 1.022 0.082 ----- -0.452 0.774 0.612 RESID 59 (V): -0.719 -0.109 ----- 1.293 0.262 0.040 RESID 60 (G): -2.862 ----- ----- -0.756 ----- -1.682 RESID 61 (Y): 0.569 0.334 ----- -0.071 0.525 -1.202 RESID 62 (Y): 2.312 -0.074 ----- 1.024 0.451 0.849 RESID 63 (T): 3.958 0.144 ----- 1.222 -0.881 0.505 RESID 64 (V): 2.557 -1.015 ----- 1.554 -0.695 0.563 RESID 65 (T): 0.592 -0.610 ----- -0.372 -0.488 -0.981 RESID 66 (G): -4.893 ----- ----- 0.897 ----- 0.045 RESID 67 (L): -1.153 -0.331 ----- 0.886 -0.470 0.363 RESID 68 (E): -3.280 0.772 ----- -3.525 1.968 0.401 RESID 69 (P): ----- 0.129 ----- -0.090 -0.898 ----- RESID 70 (G): -2.274 ----- ----- -0.161 ----- -0.110 RESID 71 (I): 1.445 -0.178 ----- -0.972 -0.797 0.352 RESID 72 (D): -1.037 0.202 ----- 1.011 0.364 -0.315 RESID 73 (Y): -2.308 0.212 ----- 1.477 0.079 1.078 RESID 74 (D): -3.044 0.307 ----- 0.154 0.637 0.447 RESID 75 (I): 3.823 0.509 ----- -0.020 0.091 0.537 RESID 76 (S): 5.242 1.065 ----- -1.929 -0.039 -0.025 RESID 77 (V): 0.780 0.469 ----- -0.012 0.843 0.945 RESID 78 (I): -2.980 0.464 ----- -0.161 2.905 1.241 RESID 79 (T): 2.258 -0.284 ----- 3.101 -0.309 0.187 RESID 80 (L): -0.105 -0.062 ----- -0.441 -3.547 -0.138 RESID 81 (I): 0.957 0.472 ----- 0.336 -0.118 0.157 RESID 82 (N): 3.052 0.091 ----- -1.178 -0.382 0.164 RESID 83 (G): 4.674 ----- ----- 0.555 ----- 1.021 RESID 84 (G): -0.002 ----- ----- 0.818 ----- 0.162 RESID 85 (E): 1.727 -0.097 ----- 0.072 0.595 0.171 RESID 86 (S): -0.915 -0.100 ----- -0.467 -0.396 -0.358 RESID 87 (A): 2.910 0.180 ----- -0.777 -0.828 0.092 RESID 88 (P): ----- -0.036 ----- 0.379 -0.798 ----- RESID 89 (T): -4.780 -0.106 ----- -0.457 0.392 -0.137 RESID 90 (T): -1.775 -0.157 ----- 0.857 -0.365 -0.154 RESID 91 (L): 0.927 -0.188 ----- 1.102 -1.128 -0.120 RESID 92 (T): -1.252 -0.216 ----- 0.327 -0.224 -0.194 RESID 93 (Q): -0.576 -0.019 ----- 0.094 -0.064 -0.173 RESID 94 (Q): -2.200 -0.023 ----- 0.223 1.339 -0.168 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 75 Average Difference: 0.249 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 94 Average Difference: -0.083 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 88 Average Difference: 0.017 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 79 Average Difference: 0.047 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 77 Average Difference: -0.170 +/- 0.600 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.554 -0.154 RESID 4 (S): CA 58.290 58.290 57.953 0.337 RESID 4 (S): CB 63.790 63.790 62.630 1.160 RESID 5 (E): N 121.960 121.960 126.092 -4.132 RESID 5 (E): HA 4.410 4.410 4.484 -0.074 RESID 5 (E): CA 55.610 55.610 55.827 -0.217 RESID 5 (E): CB 31.950 31.950 28.754 3.196 RESID 5 (E): H 8.450 8.450 8.246 0.204 RESID 6 (V): N 122.170 122.170 123.063 -0.893 RESID 6 (V): HA 4.070 4.070 4.404 -0.334 RESID 6 (V): CA 56.380 56.380 59.402 -3.022 RESID 6 (V): CB 29.500 29.500 31.714 -2.214 RESID 6 (V): H 8.260 8.260 7.663 0.597 RESID 9 (L): N 123.830 123.830 121.931 1.899 RESID 9 (L): HA 4.490 4.490 4.896 -0.406 RESID 9 (L): CA 54.820 54.820 54.480 0.340 RESID 9 (L): CB 41.930 41.930 42.296 -0.366 RESID 9 (L): H 7.770 7.770 8.292 -0.522 RESID 11 (D): HA 4.730 4.730 4.790 -0.060 RESID 11 (D): CA 53.060 53.060 53.417 -0.357 RESID 11 (D): CB 38.110 38.110 41.406 -3.296 RESID 12 (L): N 122.730 122.730 121.980 0.750 RESID 12 (L): HA 4.660 4.660 4.251 0.409 RESID 12 (L): CA 55.130 55.130 55.667 -0.537 RESID 12 (L): CB 43.390 43.390 42.072 1.318 RESID 12 (L): H 7.420 7.420 8.367 -0.947 RESID 13 (S): N 120.760 120.760 119.084 1.676 RESID 13 (S): HA 4.270 4.270 4.912 -0.642 RESID 13 (S): CA 56.880 56.880 57.565 -0.685 RESID 13 (S): CB 65.890 65.890 66.432 -0.542 RESID 13 (S): H 9.020 9.020 8.057 0.963 RESID 14 (F): N 119.920 119.920 121.318 -1.398 RESID 14 (F): HA 5.510 5.510 5.033 0.477 RESID 14 (F): CA 56.760 56.760 56.696 0.064 RESID 14 (F): CB 39.930 39.930 41.903 -1.973 RESID 14 (F): H 8.370 8.370 8.682 -0.312 RESID 15 (V): N 117.820 117.820 116.234 1.586 RESID 15 (V): HA 4.680 4.680 4.575 0.105 RESID 15 (V): CA 58.880 58.880 60.461 -1.581 RESID 15 (V): CB 36.900 36.900 35.517 1.383 RESID 15 (V): H 9.100 9.100 8.568 0.532 RESID 16 (D): N 116.850 116.850 118.999 -2.149 RESID 16 (D): HA 4.190 4.190 4.252 -0.062 RESID 16 (D): CA 54.550 54.550 55.242 -0.692 RESID 16 (D): CB 38.920 38.920 40.429 -1.509 RESID 16 (D): H 8.520 8.520 8.758 -0.238 RESID 17 (I): N 118.600 118.600 119.075 -0.475 RESID 17 (I): HA 4.150 4.150 3.952 0.198 RESID 17 (I): CA 63.190 63.190 63.326 -0.136 RESID 17 (I): CB 37.770 37.770 38.184 -0.414 RESID 17 (I): H 8.150 8.150 7.977 0.173 RESID 18 (T): N 122.160 122.160 122.682 -0.522 RESID 18 (T): HA 4.910 4.910 4.652 0.258 RESID 18 (T): CA 60.570 60.570 61.546 -0.976 RESID 18 (T): CB 70.600 70.600 70.628 -0.028 RESID 18 (T): H 8.740 8.740 7.886 0.854 RESID 19 (D): N 115.600 115.600 120.143 -4.543 RESID 19 (D): HA 4.480 4.480 4.661 -0.181 RESID 19 (D): CA 54.880 54.880 55.707 -0.827 RESID 19 (D): CB 40.430 40.430 40.728 -0.298 RESID 19 (D): H 8.450 8.450 8.372 0.078 RESID 20 (S): N 108.500 108.500 113.941 -5.441 RESID 20 (S): HA 4.620 4.620 4.812 -0.192 RESID 20 (S): CA 57.660 57.660 57.781 -0.121 RESID 20 (S): CB 66.090 66.090 64.029 2.061 RESID 20 (S): H 8.120 8.120 7.941 0.179 RESID 21 (S): N 116.590 116.590 113.971 2.619 RESID 21 (S): HA 5.230 5.230 5.201 0.029 RESID 21 (S): CA 56.730 56.730 56.986 -0.257 RESID 21 (S): CB 66.730 66.730 64.841 1.889 RESID 21 (S): H 7.530 7.530 7.586 -0.056 RESID 22 (I): N 113.850 113.850 116.978 -3.128 RESID 22 (I): HA 4.490 4.490 4.778 -0.288 RESID 22 (I): CA 60.320 60.320 59.078 1.242 RESID 22 (I): CB 42.650 42.650 41.981 0.669 RESID 22 (I): H 8.210 8.210 7.915 0.295 RESID 23 (G): N 112.950 112.950 112.432 0.518 RESID 23 (G): CA 44.110 44.110 44.158 -0.048 RESID 23 (G): H 8.300 8.300 8.629 -0.329 RESID 24 (L): N 123.740 123.740 126.394 -2.654 RESID 24 (L): HA 4.820 4.820 4.170 0.650 RESID 24 (L): CA 53.930 53.930 55.198 -1.268 RESID 24 (L): CB 42.470 42.470 42.040 0.430 RESID 24 (L): H 8.820 8.820 7.754 1.066 RESID 25 (R): N 119.980 119.980 125.617 -5.637 RESID 25 (R): HA 4.890 4.890 5.055 -0.165 RESID 25 (R): CA 54.040 54.040 54.849 -0.809 RESID 25 (R): CB 33.850 33.850 34.297 -0.447 RESID 25 (R): H 8.570 8.570 7.833 0.737 RESID 26 (W): N 122.480 122.480 125.349 -2.869 RESID 26 (W): HA 4.840 4.840 5.106 -0.266 RESID 26 (W): CA 56.790 56.790 56.023 0.767 RESID 26 (W): CB 31.460 31.460 31.343 0.117 RESID 26 (W): H 7.960 7.960 8.702 -0.742 RESID 27 (T): N 119.820 119.820 117.636 2.184 RESID 27 (T): HA 4.750 4.750 4.612 0.138 RESID 27 (T): CA 60.690 60.690 59.918 0.772 RESID 27 (T): CB 68.460 68.460 68.751 -0.291 RESID 27 (T): H 9.780 9.780 8.511 1.269 RESID 28 (P): HA 4.470 4.470 4.458 0.012 RESID 28 (P): CA 63.260 63.260 63.344 -0.084 RESID 28 (P): CB 31.980 31.980 32.275 -0.295 RESID 29 (L): N 124.220 124.220 121.676 2.544 RESID 29 (L): HA 4.490 4.490 4.511 -0.021 RESID 29 (L): CA 54.150 54.150 54.483 -0.334 RESID 29 (L): CB 43.040 43.040 42.338 0.702 RESID 29 (L): H 8.570 8.570 8.365 0.205 RESID 30 (N): N 119.950 119.950 121.944 -1.994 RESID 30 (N): HA 4.700 4.700 4.437 0.263 RESID 30 (N): CA 53.570 53.570 56.010 -2.440 RESID 30 (N): CB 38.340 38.340 38.597 -0.257 RESID 30 (N): H 8.630 8.630 8.866 -0.236 RESID 31 (S): N 114.290 114.290 113.955 0.335 RESID 31 (S): HA 4.560 4.560 4.458 0.102 RESID 31 (S): CA 57.500 57.500 59.177 -1.677 RESID 31 (S): CB 63.480 63.480 63.322 0.158 RESID 31 (S): H 8.090 8.090 8.049 0.041 RESID 32 (S): HA 4.560 4.560 4.423 0.137 RESID 32 (S): CA 58.140 58.140 59.383 -1.243 RESID 32 (S): CB 63.730 63.730 63.866 -0.136 RESID 33 (T): N 114.160 114.160 119.330 -5.170 RESID 33 (T): HA 4.300 4.300 4.250 0.050 RESID 33 (T): CA 63.620 63.620 63.460 0.160 RESID 33 (T): CB 69.530 69.530 69.521 0.009 RESID 33 (T): H 8.000 8.000 8.216 -0.216 RESID 34 (I): N 121.090 121.090 124.990 -3.900 RESID 34 (I): HA 4.300 4.300 4.167 0.133 RESID 34 (I): CA 61.920 61.920 59.935 1.985 RESID 34 (I): CB 38.080 38.080 36.145 1.935 RESID 34 (I): H 7.980 7.980 8.391 -0.411 RESID 35 (I): N 126.230 126.230 119.342 6.888 RESID 35 (I): HA 4.220 4.220 4.277 -0.057 RESID 35 (I): CA 61.720 61.720 59.340 2.380 RESID 35 (I): CB 38.790 38.790 41.478 -2.688 RESID 35 (I): H 8.810 8.810 7.934 0.876 RESID 36 (G): CA 45.520 45.520 45.880 -0.360 RESID 37 (Y): N 120.400 120.400 124.344 -3.944 RESID 37 (Y): HA 5.070 5.070 4.542 0.528 RESID 37 (Y): CA 57.930 57.930 57.163 0.767 RESID 37 (Y): CB 38.950 38.950 40.225 -1.276 RESID 37 (Y): H 7.340 7.340 7.632 -0.292 RESID 38 (R): HA 5.150 5.150 4.659 0.491 RESID 38 (R): CA 54.450 54.450 54.472 -0.022 RESID 38 (R): CB 31.530 31.530 32.843 -1.313 RESID 39 (I): N 129.570 129.570 124.905 4.665 RESID 39 (I): HA 5.060 5.060 4.517 0.543 RESID 39 (I): CA 60.030 60.030 60.249 -0.219 RESID 39 (I): CB 40.780 40.780 38.348 2.432 RESID 39 (I): H 9.040 9.040 7.986 1.054 RESID 40 (T): N 120.430 120.430 123.568 -3.138 RESID 40 (T): HA 5.210 5.210 4.575 0.635 RESID 40 (T): CA 61.130 61.130 61.668 -0.538 RESID 40 (T): CB 71.090 71.090 70.487 0.603 RESID 40 (T): H 8.880 8.880 8.058 0.822 RESID 41 (V): HA 5.030 5.030 4.514 0.516 RESID 41 (V): CA 61.280 61.280 60.184 1.096 RESID 41 (V): CB 33.800 33.800 34.630 -0.830 RESID 41 (V): H 8.820 8.820 8.468 0.352 RESID 42 (V): N 127.670 127.670 127.320 0.350 RESID 42 (V): HA 4.650 4.650 4.355 0.295 RESID 42 (V): CA 60.320 60.320 60.311 0.009 RESID 42 (V): CB 35.800 35.800 36.286 -0.486 RESID 42 (V): H 9.100 9.100 9.158 -0.058 RESID 43 (A): N 131.340 131.340 128.682 2.658 RESID 43 (A): HA 4.410 4.410 4.063 0.347 RESID 43 (A): CA 52.420 52.420 50.854 1.566 RESID 43 (A): CB 18.750 18.750 19.812 -1.062 RESID 43 (A): H 9.420 9.420 8.483 0.937 RESID 44 (A): N 126.040 126.040 125.467 0.573 RESID 44 (A): HA 4.120 4.120 4.366 -0.246 RESID 44 (A): CA 53.790 53.790 52.771 1.019 RESID 44 (A): CB 18.680 18.680 19.790 -1.110 RESID 44 (A): H 8.260 8.260 7.818 0.442 RESID 45 (G): CA 45.620 45.620 44.975 0.645 RESID 45 (G): H 8.700 8.700 8.304 0.396 RESID 46 (E): N 119.650 119.650 118.261 1.389 RESID 46 (E): HA 4.470 4.470 4.397 0.073 RESID 46 (E): CA 55.870 55.870 55.344 0.526 RESID 46 (E): CB 30.520 30.520 31.899 -1.379 RESID 46 (E): H 8.110 8.110 7.296 0.814 RESID 47 (G): N 107.160 107.160 110.013 -2.853 RESID 47 (G): CA 45.910 45.910 45.701 0.209 RESID 47 (G): H 8.400 8.400 8.366 0.034 RESID 48 (I): N 120.010 120.010 121.207 -1.197 RESID 48 (I): HA 4.620 4.620 4.292 0.328 RESID 48 (I): CA 58.500 58.500 58.481 0.019 RESID 48 (I): CB 39.400 39.400 40.002 -0.602 RESID 48 (I): H 7.440 7.440 7.344 0.096 RESID 49 (P): HA 4.530 4.530 4.526 0.004 RESID 49 (P): CA 63.590 63.590 62.278 1.312 RESID 49 (P): CB 31.880 31.880 32.239 -0.359 RESID 50 (I): N 122.120 122.120 119.381 2.739 RESID 50 (I): HA 4.150 4.150 3.546 0.604 RESID 50 (I): CA 63.310 63.310 61.227 2.083 RESID 50 (I): CB 38.020 38.020 38.734 -0.714 RESID 50 (I): H 8.720 8.720 7.917 0.803 RESID 51 (F): HA 4.770 4.770 4.623 0.147 RESID 51 (F): CA 57.900 57.900 57.261 0.639 RESID 51 (F): CB 41.870 41.870 39.245 2.624 RESID 52 (E): HA 5.350 5.350 4.296 1.054 RESID 52 (E): CA 55.140 55.140 55.778 -0.638 RESID 52 (E): CB 32.030 32.030 30.823 1.207 RESID 53 (D): N 122.750 122.750 118.731 4.019 RESID 53 (D): HA 5.000 5.000 4.824 0.176 RESID 53 (D): CA 52.950 52.950 53.492 -0.542 RESID 53 (D): CB 44.770 44.770 44.702 0.068 RESID 53 (D): H 8.850 8.850 7.742 1.108 RESID 54 (F): N 121.100 121.100 120.681 0.419 RESID 54 (F): HA 5.380 5.380 5.209 0.171 RESID 54 (F): CA 56.180 56.180 57.187 -1.007 RESID 54 (F): CB 42.110 42.110 40.595 1.515 RESID 54 (F): H 8.770 8.770 8.620 0.150 RESID 55 (V): N 125.760 125.760 124.241 1.519 RESID 55 (V): HA 4.320 4.320 4.369 -0.049 RESID 55 (V): CA 59.140 59.140 59.725 -0.585 RESID 55 (V): CB 34.940 34.940 36.588 -1.648 RESID 55 (V): H 8.290 8.290 8.163 0.127 RESID 56 (D): N 127.100 127.100 127.288 -0.188 RESID 56 (D): HA 4.560 4.560 4.473 0.087 RESID 56 (D): CA 54.980 54.980 55.047 -0.067 RESID 56 (D): CB 42.730 42.730 41.447 1.283 RESID 56 (D): H 8.460 8.460 8.510 -0.050 RESID 57 (S): N 119.630 119.630 116.963 2.667 RESID 57 (S): HA 4.330 4.330 4.342 -0.012 RESID 57 (S): CA 60.630 60.630 61.156 -0.526 RESID 57 (S): CB 62.680 62.680 63.231 -0.551 RESID 57 (S): H 8.260 8.260 8.673 -0.413 RESID 58 (S): N 117.030 117.030 115.546 1.484 RESID 58 (S): HA 4.400 4.400 4.261 0.139 RESID 58 (S): CA 60.430 60.430 60.830 -0.400 RESID 58 (S): CB 63.700 63.700 63.075 0.625 RESID 58 (S): H 9.080 9.080 8.106 0.974 RESID 59 (V): N 119.350 119.350 122.053 -2.703 RESID 59 (V): HA 3.790 3.790 3.573 0.217 RESID 59 (V): CA 65.670 65.670 61.595 4.075 RESID 59 (V): CB 32.400 32.400 29.883 2.517 RESID 59 (V): H 7.570 7.570 7.253 0.317 RESID 60 (G): N 104.070 104.070 115.335 -11.265 RESID 60 (G): CA 44.430 44.430 45.432 -1.002 RESID 60 (G): H 6.120 6.120 8.246 -2.126 RESID 61 (Y): N 117.690 117.690 113.079 4.611 RESID 61 (Y): HA 5.030 5.030 4.920 0.110 RESID 61 (Y): CA 56.320 56.320 54.481 1.839 RESID 61 (Y): CB 41.700 41.700 40.127 1.573 RESID 61 (Y): H 6.080 6.080 6.953 -0.873 RESID 62 (Y): N 126.650 126.650 121.430 5.220 RESID 62 (Y): HA 4.440 4.440 4.833 -0.393 RESID 62 (Y): CA 58.560 58.560 57.500 1.060 RESID 62 (Y): CB 43.550 43.550 43.050 0.500 RESID 62 (Y): H 8.440 8.440 8.921 -0.481 RESID 63 (T): N 122.160 122.160 119.848 2.312 RESID 63 (T): HA 4.780 4.780 4.641 0.139 RESID 63 (T): CA 61.610 61.610 61.152 0.458 RESID 63 (T): CB 69.810 69.810 69.781 0.029 RESID 63 (T): H 7.380 7.380 7.424 -0.044 RESID 64 (V): N 127.940 127.940 123.381 4.559 RESID 64 (V): HA 3.660 3.660 4.663 -1.003 RESID 64 (V): CA 61.840 61.840 61.209 0.631 RESID 64 (V): CB 31.840 31.840 32.563 -0.723 RESID 64 (V): H 8.860 8.860 8.293 0.567 RESID 65 (T): N 116.150 116.150 116.153 -0.003 RESID 65 (T): HA 4.640 4.640 5.127 -0.487 RESID 65 (T): CA 59.470 59.470 59.378 0.092 RESID 65 (T): CB 71.160 71.160 71.088 0.072 RESID 65 (T): H 7.290 7.290 8.225 -0.935 RESID 66 (G): N 105.560 105.560 109.272 -3.712 RESID 66 (G): CA 45.860 45.860 44.798 1.062 RESID 66 (G): H 8.450 8.450 8.487 -0.037 RESID 67 (L): N 119.080 119.080 120.885 -1.805 RESID 67 (L): HA 4.180 4.180 4.016 0.164 RESID 67 (L): CA 53.380 53.380 52.909 0.471 RESID 67 (L): CB 41.630 41.630 41.616 0.014 RESID 67 (L): H 7.850 7.850 7.617 0.233 RESID 68 (E): N 120.030 120.030 124.698 -4.668 RESID 68 (E): HA 4.920 4.920 4.388 0.532 RESID 68 (E): CA 52.510 52.510 54.461 -1.951 RESID 68 (E): CB 31.040 31.040 28.966 2.074 RESID 68 (E): H 8.500 8.500 8.478 0.022 RESID 69 (P): HA 4.470 4.470 4.374 0.096 RESID 69 (P): CA 62.740 62.740 63.061 -0.321 RESID 69 (P): CB 31.410 31.410 32.287 -0.877 RESID 70 (G): N 106.940 106.940 108.270 -1.330 RESID 70 (G): CA 45.830 45.830 45.472 0.358 RESID 70 (G): H 8.500 8.500 8.613 -0.113 RESID 71 (I): N 120.080 120.080 120.793 -0.713 RESID 71 (I): HA 4.080 4.080 4.216 -0.136 RESID 71 (I): CA 58.710 58.710 59.972 -1.262 RESID 71 (I): CB 40.410 40.410 40.297 0.113 RESID 71 (I): H 7.510 7.510 7.508 0.002 RESID 72 (D): N 124.920 124.920 127.254 -2.334 RESID 72 (D): HA 4.930 4.930 4.625 0.305 RESID 72 (D): CA 54.260 54.260 53.613 0.647 RESID 72 (D): CB 41.120 41.120 41.339 -0.219 RESID 72 (D): H 8.190 8.190 8.494 -0.304 RESID 73 (Y): N 122.440 122.440 125.076 -2.636 RESID 73 (Y): HA 5.070 5.070 4.750 0.320 RESID 73 (Y): CA 57.390 57.390 57.761 -0.371 RESID 73 (Y): CB 40.550 40.550 40.505 0.045 RESID 73 (Y): H 9.310 9.310 8.428 0.881 RESID 74 (D): N 122.980 122.980 124.907 -1.927 RESID 74 (D): HA 5.220 5.220 4.927 0.293 RESID 74 (D): CA 53.900 53.900 54.109 -0.209 RESID 74 (D): CB 42.120 42.120 41.702 0.418 RESID 74 (D): H 9.290 9.290 9.014 0.276 RESID 75 (I): N 124.270 124.270 120.175 4.095 RESID 75 (I): HA 5.470 5.470 5.008 0.462 RESID 75 (I): CA 58.400 58.400 58.289 0.111 RESID 75 (I): CB 40.900 40.900 40.944 -0.044 RESID 75 (I): H 8.810 8.810 8.313 0.497 RESID 76 (S): N 121.300 121.300 116.659 4.641 RESID 76 (S): HA 5.800 5.800 4.708 1.092 RESID 76 (S): CA 56.340 56.340 58.050 -1.710 RESID 76 (S): CB 66.180 66.180 65.105 1.075 RESID 76 (S): H 8.760 8.760 8.708 0.052 RESID 77 (V): N 124.740 124.740 125.326 -0.586 RESID 77 (V): HA 4.760 4.760 4.213 0.547 RESID 77 (V): CA 61.190 61.190 61.620 -0.430 RESID 77 (V): CB 33.270 33.270 31.380 1.890 RESID 77 (V): H 9.420 9.420 8.539 0.881 RESID 78 (I): N 126.300 126.300 128.966 -2.666 RESID 78 (I): HA 4.710 4.710 4.224 0.486 RESID 78 (I): CA 61.160 61.160 60.829 0.331 RESID 78 (I): CB 41.050 41.050 38.915 2.135 RESID 78 (I): H 9.370 9.370 8.197 1.173 RESID 79 (T): N 122.350 122.350 122.910 -0.560 RESID 79 (T): HA 4.280 4.280 4.286 -0.006 RESID 79 (T): CA 64.260 64.260 61.522 2.738 RESID 79 (T): CB 69.130 69.130 69.496 -0.366 RESID 79 (T): H 8.550 8.550 8.358 0.192 RESID 80 (L): N 128.900 128.900 130.735 -1.835 RESID 80 (L): HA 4.730 4.730 4.716 0.014 RESID 80 (L): CA 54.060 54.060 54.372 -0.312 RESID 80 (L): CB 41.470 41.470 44.418 -2.948 RESID 80 (L): H 8.660 8.660 8.647 0.013 RESID 81 (I): N 121.640 121.640 121.518 0.122 RESID 81 (I): HA 4.870 4.870 4.560 0.310 RESID 81 (I): CA 59.300 59.300 59.342 -0.042 RESID 81 (I): CB 40.510 40.510 41.293 -0.783 RESID 81 (I): H 8.350 8.350 7.893 0.457 RESID 82 (N): N 123.240 123.240 120.833 2.407 RESID 82 (N): HA 4.640 4.640 4.544 0.096 RESID 82 (N): CA 53.450 53.450 54.967 -1.517 RESID 82 (N): CB 38.940 38.940 39.356 -0.416 RESID 82 (N): H 8.820 8.820 8.643 0.177 RESID 83 (G): N 112.680 112.680 108.370 4.310 RESID 83 (G): CA 45.420 45.420 44.386 1.034 RESID 83 (G): H 8.630 8.630 8.242 0.388 RESID 84 (G): N 108.560 108.560 107.394 1.166 RESID 84 (G): CA 45.190 45.190 44.616 0.574 RESID 84 (G): H 8.280 8.280 8.352 -0.072 RESID 85 (E): N 120.690 120.690 120.195 0.495 RESID 85 (E): HA 4.320 4.320 4.428 -0.108 RESID 85 (E): CA 56.480 56.480 55.857 0.623 RESID 85 (E): CB 30.480 30.480 30.652 -0.172 RESID 85 (E): H 8.460 8.460 8.459 0.001 RESID 86 (S): N 116.860 116.860 117.638 -0.778 RESID 86 (S): HA 4.430 4.430 4.443 -0.013 RESID 86 (S): CA 57.920 57.920 58.711 -0.791 RESID 86 (S): CB 63.720 63.720 63.734 -0.014 RESID 86 (S): H 8.350 8.350 8.514 -0.164 RESID 87 (A): N 126.890 126.890 126.933 -0.043 RESID 87 (A): HA 4.580 4.580 4.630 -0.050 RESID 87 (A): CA 50.450 50.450 50.941 -0.491 RESID 87 (A): CB 18.110 18.110 19.944 -1.834 RESID 87 (A): H 8.240 8.240 8.377 -0.137 RESID 88 (P): HA 4.470 4.470 4.617 -0.147 RESID 88 (P): CA 62.960 62.960 63.116 -0.156 RESID 88 (P): CB 31.460 31.460 31.091 0.369 RESID 89 (T): N 114.280 114.280 119.949 -5.669 RESID 89 (T): HA 4.340 4.340 4.572 -0.232 RESID 89 (T): CA 62.320 62.320 60.943 1.377 RESID 89 (T): CB 69.530 69.530 71.042 -1.512 RESID 89 (T): H 8.270 8.270 8.121 0.149 RESID 90 (T): N 116.290 116.290 114.946 1.344 RESID 90 (T): HA 4.330 4.330 4.452 -0.122 RESID 90 (T): CA 61.890 61.890 61.267 0.623 RESID 90 (T): CB 69.500 69.500 69.452 0.048 RESID 90 (T): H 8.090 8.090 7.912 0.178 RESID 91 (L): N 124.660 124.660 123.341 1.319 RESID 91 (L): HA 4.410 4.410 4.385 0.025 RESID 91 (L): CA 55.590 55.590 55.811 -0.221 RESID 91 (L): CB 41.600 41.600 42.327 -0.727 RESID 91 (L): H 8.290 8.290 8.227 0.063 RESID 92 (T): N 115.030 115.030 119.217 -4.187 RESID 92 (T): HA 4.300 4.300 4.423 -0.123 RESID 92 (T): CA 61.890 61.890 60.820 1.070 RESID 92 (T): CB 69.500 69.500 69.887 -0.387 RESID 92 (T): H 8.100 8.100 8.040 0.060 RESID 93 (Q): N 123.200 123.200 119.956 3.244 RESID 93 (Q): HA 4.350 4.350 4.102 0.248 RESID 93 (Q): CA 55.720 55.720 57.183 -1.463 RESID 93 (Q): CB 29.050 29.050 27.898 1.153 RESID 93 (Q): H 8.380 8.380 8.511 -0.131 RESID 94 (Q): N 122.720 122.720 123.439 -0.719 RESID 94 (Q): HA 4.400 4.400 4.579 -0.179 RESID 94 (Q): CA 55.780 55.780 55.605 0.175 RESID 94 (Q): CB 29.100 29.100 30.928 -1.828 RESID 94 (Q): H 8.480 8.480 8.451 0.029 N HA C CA CB H RESID 5 (E): -4.132 -0.074 ----- -0.217 3.196 0.204 RESID 6 (V): -0.893 -0.334 ----- -3.022 -2.214 0.597 RESID 9 (L): 1.899 -0.406 ----- 0.340 -0.366 -0.522 RESID 11 (D): ----- -0.060 ----- -0.357 -3.296 ----- RESID 12 (L): 0.750 0.409 ----- -0.537 1.318 -0.947 RESID 13 (S): 1.676 -0.642 ----- -0.685 -0.542 0.963 RESID 14 (F): -1.398 0.477 ----- 0.064 -1.973 -0.312 RESID 15 (V): 1.586 0.105 ----- -1.581 1.383 0.532 RESID 16 (D): -2.149 -0.062 ----- -0.692 -1.509 -0.238 RESID 17 (I): -0.475 0.198 ----- -0.136 -0.414 0.173 RESID 18 (T): -0.522 0.258 ----- -0.976 -0.028 0.854 RESID 19 (D): -4.543 -0.181 ----- -0.827 -0.298 0.078 RESID 20 (S): -5.441 -0.192 ----- -0.121 2.061 0.179 RESID 21 (S): 2.619 0.029 ----- -0.257 1.889 -0.056 RESID 22 (I): -3.128 -0.288 ----- 1.242 0.669 0.295 RESID 23 (G): 0.518 ----- ----- -0.048 ----- -0.329 RESID 24 (L): -2.654 0.650 ----- -1.268 0.430 1.066 RESID 25 (R): -5.637 -0.165 ----- -0.809 -0.447 0.737 RESID 26 (W): -2.869 -0.266 ----- 0.767 0.117 -0.742 RESID 27 (T): 2.184 0.138 ----- 0.772 -0.291 1.269 RESID 28 (P): ----- 0.012 ----- -0.084 -0.295 ----- RESID 29 (L): 2.544 -0.021 ----- -0.334 0.702 0.205 RESID 30 (N): -1.994 0.263 ----- -2.440 -0.257 -0.236 RESID 31 (S): 0.335 0.102 ----- -1.677 0.158 0.041 RESID 32 (S): ----- 0.137 ----- -1.243 -0.136 ----- RESID 33 (T): -5.170 0.050 ----- 0.160 0.009 -0.216 RESID 34 (I): -3.900 0.133 ----- 1.985 1.935 -0.411 RESID 35 (I): 6.888 -0.057 ----- 2.380 -2.688 0.876 RESID 36 (G): ----- ----- ----- -0.360 ----- ----- RESID 37 (Y): -3.944 0.528 ----- 0.767 -1.276 -0.292 RESID 38 (R): ----- 0.491 ----- -0.022 -1.313 ----- RESID 39 (I): 4.665 0.543 ----- -0.219 2.432 1.054 RESID 40 (T): -3.138 0.635 ----- -0.538 0.603 0.822 RESID 41 (V): ----- 0.516 ----- 1.096 -0.830 0.352 RESID 42 (V): 0.350 0.295 ----- 0.009 -0.486 -0.058 RESID 43 (A): 2.658 0.347 ----- 1.566 -1.062 0.937 RESID 44 (A): 0.573 -0.246 ----- 1.019 -1.110 0.442 RESID 45 (G): ----- ----- ----- 0.645 ----- 0.396 RESID 46 (E): 1.389 0.073 ----- 0.526 -1.379 0.814 RESID 47 (G): -2.853 ----- ----- 0.209 ----- 0.034 RESID 48 (I): -1.197 0.328 ----- 0.019 -0.602 0.096 RESID 49 (P): ----- 0.004 ----- 1.312 -0.359 ----- RESID 50 (I): 2.739 0.604 ----- 2.083 -0.714 0.803 RESID 51 (F): ----- 0.147 ----- 0.639 2.624 ----- RESID 52 (E): ----- 1.054 ----- -0.638 1.207 ----- RESID 53 (D): 4.019 0.176 ----- -0.542 0.068 1.108 RESID 54 (F): 0.419 0.171 ----- -1.007 1.515 0.150 RESID 55 (V): 1.519 -0.049 ----- -0.585 -1.648 0.127 RESID 56 (D): -0.188 0.087 ----- -0.067 1.283 -0.050 RESID 57 (S): 2.667 -0.012 ----- -0.526 -0.551 -0.413 RESID 58 (S): 1.484 0.139 ----- -0.400 0.625 0.974 RESID 59 (V): -2.703 0.217 ----- 4.075 2.517 0.317 RESID 60 (G): -11.265 ----- ----- -1.002 ----- -2.126 RESID 61 (Y): 4.611 0.110 ----- 1.839 1.573 -0.873 RESID 62 (Y): 5.220 -0.393 ----- 1.060 0.500 -0.481 RESID 63 (T): 2.312 0.139 ----- 0.458 0.029 -0.044 RESID 64 (V): 4.559 -1.003 ----- 0.631 -0.723 0.567 RESID 65 (T): -0.003 -0.487 ----- 0.092 0.072 -0.935 RESID 66 (G): -3.712 ----- ----- 1.062 ----- -0.037 RESID 67 (L): -1.805 0.164 ----- 0.471 0.014 0.233 RESID 68 (E): -4.668 0.532 ----- -1.951 2.074 0.022 RESID 69 (P): ----- 0.096 ----- -0.321 -0.877 ----- RESID 70 (G): -1.330 ----- ----- 0.358 ----- -0.113 RESID 71 (I): -0.713 -0.136 ----- -1.262 0.113 0.002 RESID 72 (D): -2.334 0.305 ----- 0.647 -0.219 -0.304 RESID 73 (Y): -2.636 0.320 ----- -0.371 0.045 0.881 RESID 74 (D): -1.927 0.293 ----- -0.209 0.418 0.276 RESID 75 (I): 4.095 0.462 ----- 0.111 -0.044 0.497 RESID 76 (S): 4.641 1.092 ----- -1.710 1.075 0.052 RESID 77 (V): -0.586 0.547 ----- -0.430 1.890 0.881 RESID 78 (I): -2.666 0.486 ----- 0.331 2.135 1.173 RESID 79 (T): -0.560 -0.006 ----- 2.738 -0.366 0.192 RESID 80 (L): -1.835 0.014 ----- -0.312 -2.948 0.013 RESID 81 (I): 0.122 0.310 ----- -0.042 -0.783 0.457 RESID 82 (N): 2.407 0.096 ----- -1.517 -0.416 0.177 RESID 83 (G): 4.310 ----- ----- 1.034 ----- 0.388 RESID 84 (G): 1.166 ----- ----- 0.574 ----- -0.072 RESID 85 (E): 0.495 -0.108 ----- 0.623 -0.172 0.001 RESID 86 (S): -0.778 -0.013 ----- -0.791 -0.014 -0.164 RESID 87 (A): -0.043 -0.050 ----- -0.491 -1.834 -0.137 RESID 88 (P): ----- -0.147 ----- -0.156 0.369 ----- RESID 89 (T): -5.669 -0.232 ----- 1.377 -1.512 0.149 RESID 90 (T): 1.344 -0.122 ----- 0.623 0.048 0.178 RESID 91 (L): 1.319 0.025 ----- -0.221 -0.727 0.063 RESID 92 (T): -4.187 -0.123 ----- 1.070 -0.387 0.060 RESID 93 (Q): 3.244 0.248 ----- -1.463 1.153 -0.131 RESID 94 (Q): -0.719 -0.179 ----- 0.175 -1.828 0.029 DATA CS_STAT_INFO N RMS: 3.186 ppm Count: 75 Average Difference: 0.307 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 94 Average Difference: -0.090 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 88 Average Difference: -0.032 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 79 Average Difference: -0.006 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 77 Average Difference: -0.163 +/- 0.568 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.402 -0.002 RESID 4 (S): CA 58.290 58.290 58.517 -0.227 RESID 4 (S): CB 63.790 63.790 64.034 -0.244 RESID 5 (E): N 121.960 121.960 123.616 -1.656 RESID 5 (E): HA 4.410 4.410 4.358 0.052 RESID 5 (E): CA 55.610 55.610 55.838 -0.228 RESID 5 (E): CB 31.950 31.950 30.243 1.707 RESID 5 (E): H 8.450 8.450 8.357 0.094 RESID 6 (V): N 122.170 122.170 121.696 0.474 RESID 6 (V): HA 4.070 4.070 4.474 -0.404 RESID 6 (V): CA 56.380 56.380 59.079 -2.699 RESID 6 (V): CB 29.500 29.500 32.446 -2.946 RESID 6 (V): H 8.260 8.260 8.326 -0.066 RESID 9 (L): N 123.830 123.830 122.052 1.778 RESID 9 (L): HA 4.490 4.490 4.495 -0.005 RESID 9 (L): CA 54.820 54.820 54.624 0.196 RESID 9 (L): CB 41.930 41.930 42.256 -0.326 RESID 9 (L): H 7.770 7.770 8.136 -0.366 RESID 11 (D): HA 4.730 4.730 4.646 0.084 RESID 11 (D): CA 53.060 53.060 52.864 0.196 RESID 11 (D): CB 38.110 38.110 41.198 -3.088 RESID 12 (L): N 122.730 122.730 120.057 2.673 RESID 12 (L): HA 4.660 4.660 4.252 0.408 RESID 12 (L): CA 55.130 55.130 55.894 -0.764 RESID 12 (L): CB 43.390 43.390 42.780 0.610 RESID 12 (L): H 7.420 7.420 8.289 -0.869 RESID 13 (S): N 120.760 120.760 117.862 2.898 RESID 13 (S): HA 4.270 4.270 4.745 -0.475 RESID 13 (S): CA 56.880 56.880 57.135 -0.255 RESID 13 (S): CB 65.890 65.890 65.917 -0.027 RESID 13 (S): H 9.020 9.020 8.379 0.641 RESID 14 (F): N 119.920 119.920 119.154 0.766 RESID 14 (F): HA 5.510 5.510 4.876 0.634 RESID 14 (F): CA 56.760 56.760 57.045 -0.285 RESID 14 (F): CB 39.930 39.930 41.283 -1.353 RESID 14 (F): H 8.370 8.370 8.522 -0.152 RESID 15 (V): N 117.820 117.820 116.545 1.275 RESID 15 (V): HA 4.680 4.680 4.491 0.189 RESID 15 (V): CA 58.880 58.880 60.769 -1.889 RESID 15 (V): CB 36.900 36.900 35.147 1.753 RESID 15 (V): H 9.100 9.100 8.615 0.485 RESID 16 (D): N 116.850 116.850 118.585 -1.735 RESID 16 (D): HA 4.190 4.190 4.295 -0.105 RESID 16 (D): CA 54.550 54.550 55.548 -0.998 RESID 16 (D): CB 38.920 38.920 39.523 -0.604 RESID 16 (D): H 8.520 8.520 8.832 -0.312 RESID 17 (I): N 118.600 118.600 119.320 -0.720 RESID 17 (I): HA 4.150 4.150 3.984 0.166 RESID 17 (I): CA 63.190 63.190 62.918 0.272 RESID 17 (I): CB 37.770 37.770 38.608 -0.839 RESID 17 (I): H 8.150 8.150 8.007 0.143 RESID 18 (T): N 122.160 122.160 121.336 0.824 RESID 18 (T): HA 4.910 4.910 4.574 0.336 RESID 18 (T): CA 60.570 60.570 60.873 -0.304 RESID 18 (T): CB 70.600 70.600 70.335 0.265 RESID 18 (T): H 8.740 8.740 8.140 0.600 RESID 19 (D): N 115.600 115.600 121.116 -5.516 RESID 19 (D): HA 4.480 4.480 4.608 -0.128 RESID 19 (D): CA 54.880 54.880 55.296 -0.416 RESID 19 (D): CB 40.430 40.430 40.323 0.107 RESID 19 (D): H 8.450 8.450 8.578 -0.128 RESID 20 (S): N 108.500 108.500 114.071 -5.571 RESID 20 (S): HA 4.620 4.620 4.793 -0.173 RESID 20 (S): CA 57.660 57.660 57.541 0.119 RESID 20 (S): CB 66.090 66.090 63.726 2.364 RESID 20 (S): H 8.120 8.120 8.024 0.096 RESID 21 (S): N 116.590 116.590 113.744 2.846 RESID 21 (S): HA 5.230 5.230 5.215 0.015 RESID 21 (S): CA 56.730 56.730 57.245 -0.515 RESID 21 (S): CB 66.730 66.730 66.130 0.600 RESID 21 (S): H 7.530 7.530 7.462 0.068 RESID 22 (I): N 113.850 113.850 115.693 -1.843 RESID 22 (I): HA 4.490 4.490 4.960 -0.470 RESID 22 (I): CA 60.320 60.320 59.194 1.126 RESID 22 (I): CB 42.650 42.650 42.331 0.319 RESID 22 (I): H 8.210 8.210 7.921 0.289 RESID 23 (G): N 112.950 112.950 112.156 0.794 RESID 23 (G): CA 44.110 44.110 43.950 0.160 RESID 23 (G): H 8.300 8.300 8.481 -0.181 RESID 24 (L): N 123.740 123.740 126.962 -3.222 RESID 24 (L): HA 4.820 4.820 4.273 0.547 RESID 24 (L): CA 53.930 53.930 55.836 -1.906 RESID 24 (L): CB 42.470 42.470 42.586 -0.116 RESID 24 (L): H 8.820 8.820 7.870 0.950 RESID 25 (R): N 119.980 119.980 123.626 -3.646 RESID 25 (R): HA 4.890 4.890 4.586 0.304 RESID 25 (R): CA 54.040 54.040 55.042 -1.002 RESID 25 (R): CB 33.850 33.850 34.228 -0.379 RESID 25 (R): H 8.570 8.570 8.203 0.367 RESID 26 (W): N 122.480 122.480 124.075 -1.595 RESID 26 (W): HA 4.840 4.840 5.060 -0.220 RESID 26 (W): CA 56.790 56.790 56.166 0.624 RESID 26 (W): CB 31.460 31.460 31.090 0.370 RESID 26 (W): H 7.960 7.960 7.433 0.527 RESID 27 (T): N 119.820 119.820 118.866 0.954 RESID 27 (T): HA 4.750 4.750 4.710 0.040 RESID 27 (T): CA 60.690 60.690 59.490 1.200 RESID 27 (T): CB 68.460 68.460 69.183 -0.724 RESID 27 (T): H 9.780 9.780 8.470 1.310 RESID 28 (P): HA 4.470 4.470 4.473 -0.003 RESID 28 (P): CA 63.260 63.260 63.219 0.041 RESID 28 (P): CB 31.980 31.980 32.312 -0.332 RESID 29 (L): N 124.220 124.220 122.254 1.966 RESID 29 (L): HA 4.490 4.490 4.494 -0.004 RESID 29 (L): CA 54.150 54.150 54.536 -0.386 RESID 29 (L): CB 43.040 43.040 42.436 0.604 RESID 29 (L): H 8.570 8.570 8.365 0.205 RESID 30 (N): N 119.950 119.950 120.960 -1.010 RESID 30 (N): HA 4.700 4.700 4.406 0.294 RESID 30 (N): CA 53.570 53.570 55.453 -1.883 RESID 30 (N): CB 38.340 38.340 38.432 -0.092 RESID 30 (N): H 8.630 8.630 8.936 -0.306 RESID 31 (S): N 114.290 114.290 114.124 0.166 RESID 31 (S): HA 4.560 4.560 4.417 0.143 RESID 31 (S): CA 57.500 57.500 59.432 -1.932 RESID 31 (S): CB 63.480 63.480 63.573 -0.093 RESID 31 (S): H 8.090 8.090 8.411 -0.321 RESID 32 (S): HA 4.560 4.560 4.457 0.103 RESID 32 (S): CA 58.140 58.140 59.331 -1.191 RESID 32 (S): CB 63.730 63.730 63.725 0.005 RESID 33 (T): N 114.160 114.160 118.929 -4.769 RESID 33 (T): HA 4.300 4.300 4.239 0.061 RESID 33 (T): CA 63.620 63.620 63.309 0.311 RESID 33 (T): CB 69.530 69.530 69.526 0.004 RESID 33 (T): H 8.000 8.000 8.195 -0.195 RESID 34 (I): N 121.090 121.090 124.907 -3.817 RESID 34 (I): HA 4.300 4.300 4.264 0.036 RESID 34 (I): CA 61.920 61.920 59.572 2.348 RESID 34 (I): CB 38.080 38.080 35.457 2.623 RESID 34 (I): H 7.980 7.980 8.445 -0.465 RESID 35 (I): N 126.230 126.230 119.999 6.231 RESID 35 (I): HA 4.220 4.220 4.348 -0.128 RESID 35 (I): CA 61.720 61.720 59.357 2.363 RESID 35 (I): CB 38.790 38.790 41.508 -2.718 RESID 35 (I): H 8.810 8.810 7.418 1.392 RESID 36 (G): CA 45.520 45.520 46.042 -0.522 RESID 37 (Y): N 120.400 120.400 125.142 -4.742 RESID 37 (Y): HA 5.070 5.070 4.425 0.645 RESID 37 (Y): CA 57.930 57.930 58.488 -0.558 RESID 37 (Y): CB 38.950 38.950 40.248 -1.298 RESID 37 (Y): H 7.340 7.340 7.950 -0.610 RESID 38 (R): HA 5.150 5.150 4.746 0.404 RESID 38 (R): CA 54.450 54.450 54.596 -0.146 RESID 38 (R): CB 31.530 31.530 33.126 -1.596 RESID 39 (I): N 129.570 129.570 122.898 6.672 RESID 39 (I): HA 5.060 5.060 4.460 0.600 RESID 39 (I): CA 60.030 60.030 59.954 0.076 RESID 39 (I): CB 40.780 40.780 39.257 1.523 RESID 39 (I): H 9.040 9.040 7.892 1.148 RESID 40 (T): N 120.430 120.430 118.489 1.941 RESID 40 (T): HA 5.210 5.210 4.602 0.608 RESID 40 (T): CA 61.130 61.130 61.592 -0.462 RESID 40 (T): CB 71.090 71.090 71.631 -0.541 RESID 40 (T): H 8.880 8.880 7.938 0.942 RESID 41 (V): HA 5.030 5.030 4.558 0.472 RESID 41 (V): CA 61.280 61.280 60.154 1.126 RESID 41 (V): CB 33.800 33.800 34.592 -0.792 RESID 41 (V): H 8.820 8.820 8.521 0.299 RESID 42 (V): N 127.670 127.670 127.509 0.161 RESID 42 (V): HA 4.650 4.650 4.357 0.293 RESID 42 (V): CA 60.320 60.320 60.234 0.085 RESID 42 (V): CB 35.800 35.800 35.926 -0.126 RESID 42 (V): H 9.100 9.100 9.262 -0.162 RESID 43 (A): N 131.340 131.340 129.262 2.078 RESID 43 (A): HA 4.410 4.410 3.827 0.583 RESID 43 (A): CA 52.420 52.420 50.938 1.482 RESID 43 (A): CB 18.750 18.750 19.572 -0.822 RESID 43 (A): H 9.420 9.420 8.556 0.864 RESID 44 (A): N 126.040 126.040 125.760 0.280 RESID 44 (A): HA 4.120 4.120 4.343 -0.223 RESID 44 (A): CA 53.790 53.790 52.800 0.990 RESID 44 (A): CB 18.680 18.680 19.616 -0.936 RESID 44 (A): H 8.260 8.260 7.923 0.337 RESID 45 (G): CA 45.620 45.620 44.905 0.715 RESID 45 (G): H 8.700 8.700 8.307 0.393 RESID 46 (E): N 119.650 119.650 118.620 1.030 RESID 46 (E): HA 4.470 4.470 4.429 0.041 RESID 46 (E): CA 55.870 55.870 55.198 0.672 RESID 46 (E): CB 30.520 30.520 31.778 -1.258 RESID 46 (E): H 8.110 8.110 7.326 0.784 RESID 47 (G): N 107.160 107.160 109.843 -2.683 RESID 47 (G): CA 45.910 45.910 45.812 0.098 RESID 47 (G): H 8.400 8.400 8.664 -0.264 RESID 48 (I): N 120.010 120.010 121.063 -1.053 RESID 48 (I): HA 4.620 4.620 4.324 0.296 RESID 48 (I): CA 58.500 58.500 57.983 0.516 RESID 48 (I): CB 39.400 39.400 41.329 -1.929 RESID 48 (I): H 7.440 7.440 7.431 0.009 RESID 49 (P): HA 4.530 4.530 4.509 0.021 RESID 49 (P): CA 63.590 63.590 62.213 1.377 RESID 49 (P): CB 31.880 31.880 32.188 -0.308 RESID 50 (I): N 122.120 122.120 119.633 2.487 RESID 50 (I): HA 4.150 4.150 3.958 0.192 RESID 50 (I): CA 63.310 63.310 61.616 1.694 RESID 50 (I): CB 38.020 38.020 38.728 -0.708 RESID 50 (I): H 8.720 8.720 7.973 0.747 RESID 51 (F): HA 4.770 4.770 4.529 0.241 RESID 51 (F): CA 57.900 57.900 57.843 0.057 RESID 51 (F): CB 41.870 41.870 39.629 2.241 RESID 52 (E): HA 5.350 5.350 4.170 1.180 RESID 52 (E): CA 55.140 55.140 55.435 -0.295 RESID 52 (E): CB 32.030 32.030 30.533 1.497 RESID 53 (D): N 122.750 122.750 121.493 1.257 RESID 53 (D): HA 5.000 5.000 4.849 0.151 RESID 53 (D): CA 52.950 52.950 53.161 -0.211 RESID 53 (D): CB 44.770 44.770 44.543 0.227 RESID 53 (D): H 8.850 8.850 7.970 0.880 RESID 54 (F): N 121.100 121.100 118.396 2.704 RESID 54 (F): HA 5.380 5.380 5.098 0.282 RESID 54 (F): CA 56.180 56.180 56.531 -0.351 RESID 54 (F): CB 42.110 42.110 40.992 1.118 RESID 54 (F): H 8.770 8.770 8.618 0.152 RESID 55 (V): N 125.760 125.760 123.076 2.684 RESID 55 (V): HA 4.320 4.320 4.432 -0.112 RESID 55 (V): CA 59.140 59.140 59.803 -0.663 RESID 55 (V): CB 34.940 34.940 36.568 -1.628 RESID 55 (V): H 8.290 8.290 8.208 0.082 RESID 56 (D): N 127.100 127.100 128.096 -0.996 RESID 56 (D): HA 4.560 4.560 4.618 -0.058 RESID 56 (D): CA 54.980 54.980 54.725 0.255 RESID 56 (D): CB 42.730 42.730 41.548 1.182 RESID 56 (D): H 8.460 8.460 8.591 -0.131 RESID 57 (S): N 119.630 119.630 117.864 1.766 RESID 57 (S): HA 4.330 4.330 4.622 -0.292 RESID 57 (S): CA 60.630 60.630 61.329 -0.699 RESID 57 (S): CB 62.680 62.680 63.547 -0.867 RESID 57 (S): H 8.260 8.260 8.803 -0.543 RESID 58 (S): N 117.030 117.030 114.830 2.200 RESID 58 (S): HA 4.400 4.400 4.294 0.106 RESID 58 (S): CA 60.430 60.430 60.806 -0.376 RESID 58 (S): CB 63.700 63.700 63.009 0.691 RESID 58 (S): H 9.080 9.080 8.074 1.006 RESID 59 (V): N 119.350 119.350 119.567 -0.217 RESID 59 (V): HA 3.790 3.790 3.899 -0.109 RESID 59 (V): CA 65.670 65.670 63.630 2.039 RESID 59 (V): CB 32.400 32.400 31.978 0.422 RESID 59 (V): H 7.570 7.570 7.392 0.178 RESID 60 (G): N 104.070 104.070 104.761 -0.691 RESID 60 (G): CA 44.430 44.430 45.402 -0.972 RESID 60 (G): H 6.120 6.120 7.637 -1.517 RESID 61 (Y): N 117.690 117.690 117.367 0.323 RESID 61 (Y): HA 5.030 5.030 4.579 0.451 RESID 61 (Y): CA 56.320 56.320 56.375 -0.055 RESID 61 (Y): CB 41.700 41.700 41.112 0.588 RESID 61 (Y): H 6.080 6.080 7.248 -1.168 RESID 62 (Y): N 126.650 126.650 124.438 2.212 RESID 62 (Y): HA 4.440 4.440 4.389 0.051 RESID 62 (Y): CA 58.560 58.560 57.466 1.094 RESID 62 (Y): CB 43.550 43.550 43.151 0.398 RESID 62 (Y): H 8.440 8.440 7.659 0.781 RESID 63 (T): N 122.160 122.160 117.717 4.443 RESID 63 (T): HA 4.780 4.780 4.775 0.005 RESID 63 (T): CA 61.610 61.610 60.565 1.045 RESID 63 (T): CB 69.810 69.810 70.548 -0.738 RESID 63 (T): H 7.380 7.380 6.920 0.460 RESID 64 (V): N 127.940 127.940 122.871 5.069 RESID 64 (V): HA 3.660 3.660 4.643 -0.983 RESID 64 (V): CA 61.840 61.840 60.757 1.083 RESID 64 (V): CB 31.840 31.840 32.510 -0.670 RESID 64 (V): H 8.860 8.860 8.208 0.652 RESID 65 (T): N 116.150 116.150 116.807 -0.657 RESID 65 (T): HA 4.640 4.640 4.965 -0.325 RESID 65 (T): CA 59.470 59.470 59.818 -0.348 RESID 65 (T): CB 71.160 71.160 70.744 0.416 RESID 65 (T): H 7.290 7.290 8.257 -0.967 RESID 66 (G): N 105.560 105.560 109.922 -4.362 RESID 66 (G): CA 45.860 45.860 44.873 0.987 RESID 66 (G): H 8.450 8.450 8.421 0.029 RESID 67 (L): N 119.080 119.080 120.898 -1.818 RESID 67 (L): HA 4.180 4.180 4.014 0.166 RESID 67 (L): CA 53.380 53.380 52.833 0.547 RESID 67 (L): CB 41.630 41.630 41.515 0.115 RESID 67 (L): H 7.850 7.850 7.555 0.295 RESID 68 (E): N 120.030 120.030 124.502 -4.472 RESID 68 (E): HA 4.920 4.920 4.292 0.628 RESID 68 (E): CA 52.510 52.510 55.139 -2.629 RESID 68 (E): CB 31.040 31.040 29.018 2.022 RESID 68 (E): H 8.500 8.500 8.355 0.145 RESID 69 (P): HA 4.470 4.470 4.422 0.048 RESID 69 (P): CA 62.740 62.740 63.090 -0.350 RESID 69 (P): CB 31.410 31.410 32.249 -0.839 RESID 70 (G): N 106.940 106.940 109.000 -2.060 RESID 70 (G): CA 45.830 45.830 45.624 0.206 RESID 70 (G): H 8.500 8.500 8.810 -0.310 RESID 71 (I): N 120.080 120.080 120.935 -0.855 RESID 71 (I): HA 4.080 4.080 4.229 -0.149 RESID 71 (I): CA 58.710 58.710 59.957 -1.247 RESID 71 (I): CB 40.410 40.410 40.208 0.202 RESID 71 (I): H 7.510 7.510 7.498 0.012 RESID 72 (D): N 124.920 124.920 127.473 -2.553 RESID 72 (D): HA 4.930 4.930 4.605 0.325 RESID 72 (D): CA 54.260 54.260 53.822 0.438 RESID 72 (D): CB 41.120 41.120 41.249 -0.129 RESID 72 (D): H 8.190 8.190 8.526 -0.336 RESID 73 (Y): N 122.440 122.440 125.350 -2.910 RESID 73 (Y): HA 5.070 5.070 4.788 0.282 RESID 73 (Y): CA 57.390 57.390 57.727 -0.337 RESID 73 (Y): CB 40.550 40.550 40.633 -0.083 RESID 73 (Y): H 9.310 9.310 8.394 0.916 RESID 74 (D): N 122.980 122.980 126.274 -3.294 RESID 74 (D): HA 5.220 5.220 4.967 0.253 RESID 74 (D): CA 53.900 53.900 54.301 -0.401 RESID 74 (D): CB 42.120 42.120 41.809 0.311 RESID 74 (D): H 9.290 9.290 9.034 0.256 RESID 75 (I): N 124.270 124.270 119.823 4.447 RESID 75 (I): HA 5.470 5.470 5.020 0.450 RESID 75 (I): CA 58.400 58.400 58.340 0.060 RESID 75 (I): CB 40.900 40.900 40.895 0.005 RESID 75 (I): H 8.810 8.810 8.428 0.382 RESID 76 (S): N 121.300 121.300 116.211 5.089 RESID 76 (S): HA 5.800 5.800 4.734 1.066 RESID 76 (S): CA 56.340 56.340 58.037 -1.697 RESID 76 (S): CB 66.180 66.180 64.760 1.420 RESID 76 (S): H 8.760 8.760 8.451 0.309 RESID 77 (V): N 124.740 124.740 123.901 0.839 RESID 77 (V): HA 4.760 4.760 4.214 0.546 RESID 77 (V): CA 61.190 61.190 61.686 -0.496 RESID 77 (V): CB 33.270 33.270 31.915 1.355 RESID 77 (V): H 9.420 9.420 8.361 1.059 RESID 78 (I): N 126.300 126.300 128.785 -2.485 RESID 78 (I): HA 4.710 4.710 4.273 0.437 RESID 78 (I): CA 61.160 61.160 61.243 -0.083 RESID 78 (I): CB 41.050 41.050 38.416 2.634 RESID 78 (I): H 9.370 9.370 8.201 1.169 RESID 79 (T): N 122.350 122.350 123.355 -1.005 RESID 79 (T): HA 4.280 4.280 4.563 -0.283 RESID 79 (T): CA 64.260 64.260 61.802 2.458 RESID 79 (T): CB 69.130 69.130 69.411 -0.281 RESID 79 (T): H 8.550 8.550 8.432 0.118 RESID 80 (L): N 128.900 128.900 129.769 -0.869 RESID 80 (L): HA 4.730 4.730 4.683 0.047 RESID 80 (L): CA 54.060 54.060 54.206 -0.146 RESID 80 (L): CB 41.470 41.470 43.409 -1.939 RESID 80 (L): H 8.660 8.660 8.862 -0.202 RESID 81 (I): N 121.640 121.640 118.593 3.047 RESID 81 (I): HA 4.870 4.870 4.449 0.421 RESID 81 (I): CA 59.300 59.300 59.689 -0.389 RESID 81 (I): CB 40.510 40.510 41.383 -0.873 RESID 81 (I): H 8.350 8.350 7.976 0.374 RESID 82 (N): N 123.240 123.240 120.992 2.248 RESID 82 (N): HA 4.640 4.640 4.519 0.121 RESID 82 (N): CA 53.450 53.450 55.285 -1.835 RESID 82 (N): CB 38.940 38.940 39.492 -0.552 RESID 82 (N): H 8.820 8.820 8.720 0.100 RESID 83 (G): N 112.680 112.680 108.524 4.156 RESID 83 (G): CA 45.420 45.420 44.730 0.690 RESID 83 (G): H 8.630 8.630 8.567 0.063 RESID 84 (G): N 108.560 108.560 111.574 -3.014 RESID 84 (G): CA 45.190 45.190 44.587 0.604 RESID 84 (G): H 8.280 8.280 8.325 -0.045 RESID 85 (E): N 120.690 120.690 122.271 -1.581 RESID 85 (E): HA 4.320 4.320 4.128 0.192 RESID 85 (E): CA 56.480 56.480 56.717 -0.237 RESID 85 (E): CB 30.480 30.480 29.894 0.586 RESID 85 (E): H 8.460 8.460 8.426 0.034 RESID 86 (S): N 116.860 116.860 120.449 -3.589 RESID 86 (S): HA 4.430 4.430 4.392 0.038 RESID 86 (S): CA 57.920 57.920 58.312 -0.392 RESID 86 (S): CB 63.720 63.720 63.685 0.035 RESID 86 (S): H 8.350 8.350 8.548 -0.198 RESID 87 (A): N 126.890 126.890 127.631 -0.741 RESID 87 (A): HA 4.580 4.580 4.266 0.314 RESID 87 (A): CA 50.450 50.450 51.715 -1.265 RESID 87 (A): CB 18.110 18.110 17.788 0.322 RESID 87 (A): H 8.240 8.240 8.215 0.025 RESID 88 (P): HA 4.470 4.470 4.499 -0.029 RESID 88 (P): CA 62.960 62.960 62.757 0.203 RESID 88 (P): CB 31.460 31.460 32.499 -1.039 RESID 89 (T): N 114.280 114.280 116.795 -2.515 RESID 89 (T): HA 4.340 4.340 4.464 -0.124 RESID 89 (T): CA 62.320 62.320 61.287 1.033 RESID 89 (T): CB 69.530 69.530 69.693 -0.163 RESID 89 (T): H 8.270 8.270 8.143 0.127 RESID 90 (T): N 116.290 116.290 113.881 2.409 RESID 90 (T): HA 4.330 4.330 4.608 -0.278 RESID 90 (T): CA 61.890 61.890 61.441 0.449 RESID 90 (T): CB 69.500 69.500 70.527 -1.027 RESID 90 (T): H 8.090 8.090 8.225 -0.135 RESID 91 (L): N 124.660 124.660 122.504 2.156 RESID 91 (L): HA 4.410 4.410 4.638 -0.228 RESID 91 (L): CA 55.590 55.590 53.905 1.685 RESID 91 (L): CB 41.600 41.600 42.522 -0.922 RESID 91 (L): H 8.290 8.290 8.117 0.173 RESID 92 (T): N 115.030 115.030 113.104 1.926 RESID 92 (T): HA 4.300 4.300 4.360 -0.060 RESID 92 (T): CA 61.890 61.890 61.629 0.261 RESID 92 (T): CB 69.500 69.500 69.602 -0.102 RESID 92 (T): H 8.100 8.100 8.059 0.041 RESID 93 (Q): N 123.200 123.200 123.026 0.174 RESID 93 (Q): HA 4.350 4.350 4.289 0.061 RESID 93 (Q): CA 55.720 55.720 56.155 -0.435 RESID 93 (Q): CB 29.050 29.050 29.110 -0.060 RESID 93 (Q): H 8.380 8.380 8.485 -0.105 RESID 94 (Q): N 122.720 122.720 124.865 -2.145 RESID 94 (Q): HA 4.400 4.400 4.609 -0.209 RESID 94 (Q): CA 55.780 55.780 54.979 0.801 RESID 94 (Q): CB 29.100 29.100 30.144 -1.044 RESID 94 (Q): H 8.480 8.480 8.590 -0.110 N HA C CA CB H RESID 5 (E): -1.656 0.052 ----- -0.228 1.707 0.094 RESID 6 (V): 0.474 -0.404 ----- -2.699 -2.946 -0.066 RESID 9 (L): 1.778 -0.005 ----- 0.196 -0.326 -0.366 RESID 11 (D): ----- 0.084 ----- 0.196 -3.088 ----- RESID 12 (L): 2.673 0.408 ----- -0.764 0.610 -0.869 RESID 13 (S): 2.898 -0.475 ----- -0.255 -0.027 0.641 RESID 14 (F): 0.766 0.634 ----- -0.285 -1.353 -0.152 RESID 15 (V): 1.275 0.189 ----- -1.889 1.753 0.485 RESID 16 (D): -1.735 -0.105 ----- -0.998 -0.604 -0.312 RESID 17 (I): -0.720 0.166 ----- 0.272 -0.839 0.143 RESID 18 (T): 0.824 0.336 ----- -0.304 0.265 0.600 RESID 19 (D): -5.516 -0.128 ----- -0.416 0.107 -0.128 RESID 20 (S): -5.571 -0.173 ----- 0.119 2.364 0.096 RESID 21 (S): 2.846 0.015 ----- -0.515 0.600 0.068 RESID 22 (I): -1.843 -0.470 ----- 1.126 0.319 0.289 RESID 23 (G): 0.794 ----- ----- 0.160 ----- -0.181 RESID 24 (L): -3.222 0.547 ----- -1.906 -0.116 0.950 RESID 25 (R): -3.646 0.304 ----- -1.002 -0.379 0.367 RESID 26 (W): -1.595 -0.220 ----- 0.624 0.370 0.527 RESID 27 (T): 0.954 0.040 ----- 1.200 -0.724 1.310 RESID 28 (P): ----- -0.003 ----- 0.041 -0.332 ----- RESID 29 (L): 1.966 -0.004 ----- -0.386 0.604 0.205 RESID 30 (N): -1.010 0.294 ----- -1.883 -0.092 -0.306 RESID 31 (S): 0.166 0.143 ----- -1.932 -0.093 -0.321 RESID 32 (S): ----- 0.103 ----- -1.191 0.005 ----- RESID 33 (T): -4.769 0.061 ----- 0.311 0.004 -0.195 RESID 34 (I): -3.817 0.036 ----- 2.348 2.623 -0.465 RESID 35 (I): 6.231 -0.128 ----- 2.363 -2.718 1.392 RESID 36 (G): ----- ----- ----- -0.522 ----- ----- RESID 37 (Y): -4.742 0.645 ----- -0.558 -1.298 -0.610 RESID 38 (R): ----- 0.404 ----- -0.146 -1.596 ----- RESID 39 (I): 6.672 0.600 ----- 0.076 1.523 1.148 RESID 40 (T): 1.941 0.608 ----- -0.462 -0.541 0.942 RESID 41 (V): ----- 0.472 ----- 1.126 -0.792 0.299 RESID 42 (V): 0.161 0.293 ----- 0.085 -0.126 -0.162 RESID 43 (A): 2.078 0.583 ----- 1.482 -0.822 0.864 RESID 44 (A): 0.280 -0.223 ----- 0.990 -0.936 0.337 RESID 45 (G): ----- ----- ----- 0.715 ----- 0.393 RESID 46 (E): 1.030 0.041 ----- 0.672 -1.258 0.784 RESID 47 (G): -2.683 ----- ----- 0.098 ----- -0.264 RESID 48 (I): -1.053 0.296 ----- 0.516 -1.929 0.009 RESID 49 (P): ----- 0.021 ----- 1.377 -0.308 ----- RESID 50 (I): 2.487 0.192 ----- 1.694 -0.708 0.747 RESID 51 (F): ----- 0.241 ----- 0.057 2.241 ----- RESID 52 (E): ----- 1.180 ----- -0.295 1.497 ----- RESID 53 (D): 1.257 0.151 ----- -0.211 0.227 0.880 RESID 54 (F): 2.704 0.282 ----- -0.351 1.118 0.152 RESID 55 (V): 2.684 -0.112 ----- -0.663 -1.628 0.082 RESID 56 (D): -0.996 -0.058 ----- 0.255 1.182 -0.131 RESID 57 (S): 1.766 -0.292 ----- -0.699 -0.867 -0.543 RESID 58 (S): 2.200 0.106 ----- -0.376 0.691 1.006 RESID 59 (V): -0.217 -0.109 ----- 2.039 0.422 0.178 RESID 60 (G): -0.691 ----- ----- -0.972 ----- -1.517 RESID 61 (Y): 0.323 0.451 ----- -0.055 0.588 -1.168 RESID 62 (Y): 2.212 0.051 ----- 1.094 0.398 0.781 RESID 63 (T): 4.443 0.005 ----- 1.045 -0.738 0.460 RESID 64 (V): 5.069 -0.983 ----- 1.083 -0.670 0.652 RESID 65 (T): -0.657 -0.325 ----- -0.348 0.416 -0.967 RESID 66 (G): -4.362 ----- ----- 0.987 ----- 0.029 RESID 67 (L): -1.818 0.166 ----- 0.547 0.115 0.295 RESID 68 (E): -4.472 0.628 ----- -2.629 2.022 0.145 RESID 69 (P): ----- 0.048 ----- -0.350 -0.839 ----- RESID 70 (G): -2.060 ----- ----- 0.206 ----- -0.310 RESID 71 (I): -0.855 -0.149 ----- -1.247 0.202 0.012 RESID 72 (D): -2.553 0.325 ----- 0.438 -0.129 -0.336 RESID 73 (Y): -2.910 0.282 ----- -0.337 -0.083 0.916 RESID 74 (D): -3.294 0.253 ----- -0.401 0.311 0.256 RESID 75 (I): 4.447 0.450 ----- 0.060 0.005 0.382 RESID 76 (S): 5.089 1.066 ----- -1.697 1.420 0.309 RESID 77 (V): 0.839 0.546 ----- -0.496 1.355 1.059 RESID 78 (I): -2.485 0.437 ----- -0.083 2.634 1.169 RESID 79 (T): -1.005 -0.283 ----- 2.458 -0.281 0.118 RESID 80 (L): -0.869 0.047 ----- -0.146 -1.939 -0.202 RESID 81 (I): 3.047 0.421 ----- -0.389 -0.873 0.374 RESID 82 (N): 2.248 0.121 ----- -1.835 -0.552 0.100 RESID 83 (G): 4.156 ----- ----- 0.690 ----- 0.063 RESID 84 (G): -3.014 ----- ----- 0.604 ----- -0.045 RESID 85 (E): -1.581 0.192 ----- -0.237 0.586 0.034 RESID 86 (S): -3.589 0.038 ----- -0.392 0.035 -0.198 RESID 87 (A): -0.741 0.314 ----- -1.265 0.322 0.025 RESID 88 (P): ----- -0.029 ----- 0.203 -1.039 ----- RESID 89 (T): -2.515 -0.124 ----- 1.033 -0.163 0.127 RESID 90 (T): 2.409 -0.278 ----- 0.449 -1.027 -0.135 RESID 91 (L): 2.156 -0.228 ----- 1.685 -0.922 0.173 RESID 92 (T): 1.926 -0.060 ----- 0.261 -0.102 0.041 RESID 93 (Q): 0.174 0.061 ----- -0.435 -0.060 -0.105 RESID 94 (Q): -2.145 -0.209 ----- 0.801 -1.044 -0.110 DATA CS_STAT_INFO N RMS: 2.796 ppm Count: 75 Average Difference: -0.014 +/- 2.815 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 94 Average Difference: -0.099 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 88 Average Difference: 0.008 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 79 Average Difference: 0.082 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 77 Average Difference: -0.160 +/- 0.549 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.627 -0.227 RESID 4 (S): CA 58.290 58.290 58.616 -0.326 RESID 4 (S): CB 63.790 63.790 63.713 0.077 RESID 5 (E): N 121.960 121.960 125.580 -3.620 RESID 5 (E): HA 4.410 4.410 4.732 -0.322 RESID 5 (E): CA 55.610 55.610 56.239 -0.629 RESID 5 (E): CB 31.950 31.950 30.416 1.534 RESID 5 (E): H 8.450 8.450 8.616 -0.166 RESID 6 (V): N 122.170 122.170 120.562 1.608 RESID 6 (V): HA 4.070 4.070 4.633 -0.563 RESID 6 (V): CA 56.380 56.380 58.475 -2.095 RESID 6 (V): CB 29.500 29.500 33.464 -3.963 RESID 6 (V): H 8.260 8.260 8.298 -0.038 RESID 9 (L): N 123.830 123.830 121.080 2.750 RESID 9 (L): HA 4.490 4.490 4.514 -0.024 RESID 9 (L): CA 54.820 54.820 54.222 0.598 RESID 9 (L): CB 41.930 41.930 42.951 -1.021 RESID 9 (L): H 7.770 7.770 7.521 0.249 RESID 11 (D): HA 4.730 4.730 4.805 -0.075 RESID 11 (D): CA 53.060 53.060 53.561 -0.501 RESID 11 (D): CB 38.110 38.110 41.963 -3.853 RESID 12 (L): N 122.730 122.730 122.124 0.606 RESID 12 (L): HA 4.660 4.660 4.231 0.429 RESID 12 (L): CA 55.130 55.130 55.813 -0.683 RESID 12 (L): CB 43.390 43.390 42.846 0.544 RESID 12 (L): H 7.420 7.420 8.352 -0.932 RESID 13 (S): N 120.760 120.760 119.636 1.124 RESID 13 (S): HA 4.270 4.270 4.648 -0.378 RESID 13 (S): CA 56.880 56.880 57.074 -0.194 RESID 13 (S): CB 65.890 65.890 65.998 -0.108 RESID 13 (S): H 9.020 9.020 8.041 0.979 RESID 14 (F): N 119.920 119.920 119.899 0.021 RESID 14 (F): HA 5.510 5.510 5.036 0.474 RESID 14 (F): CA 56.760 56.760 56.408 0.352 RESID 14 (F): CB 39.930 39.930 41.936 -2.006 RESID 14 (F): H 8.370 8.370 8.638 -0.268 RESID 15 (V): N 117.820 117.820 117.031 0.789 RESID 15 (V): HA 4.680 4.680 4.537 0.143 RESID 15 (V): CA 58.880 58.880 60.426 -1.546 RESID 15 (V): CB 36.900 36.900 35.552 1.348 RESID 15 (V): H 9.100 9.100 8.492 0.608 RESID 16 (D): N 116.850 116.850 118.755 -1.905 RESID 16 (D): HA 4.190 4.190 4.256 -0.066 RESID 16 (D): CA 54.550 54.550 55.439 -0.889 RESID 16 (D): CB 38.920 38.920 39.565 -0.645 RESID 16 (D): H 8.520 8.520 8.779 -0.259 RESID 17 (I): N 118.600 118.600 119.651 -1.051 RESID 17 (I): HA 4.150 4.150 3.952 0.198 RESID 17 (I): CA 63.190 63.190 62.668 0.522 RESID 17 (I): CB 37.770 37.770 38.215 -0.445 RESID 17 (I): H 8.150 8.150 7.948 0.202 RESID 18 (T): N 122.160 122.160 122.176 -0.016 RESID 18 (T): HA 4.910 4.910 4.562 0.348 RESID 18 (T): CA 60.570 60.570 60.517 0.053 RESID 18 (T): CB 70.600 70.600 70.478 0.121 RESID 18 (T): H 8.740 8.740 8.328 0.412 RESID 19 (D): N 115.600 115.600 121.932 -6.332 RESID 19 (D): HA 4.480 4.480 4.527 -0.047 RESID 19 (D): CA 54.880 54.880 55.855 -0.975 RESID 19 (D): CB 40.430 40.430 40.202 0.228 RESID 19 (D): H 8.450 8.450 8.583 -0.133 RESID 20 (S): N 108.500 108.500 113.920 -5.420 RESID 20 (S): HA 4.620 4.620 4.627 -0.007 RESID 20 (S): CA 57.660 57.660 57.783 -0.123 RESID 20 (S): CB 66.090 66.090 63.649 2.441 RESID 20 (S): H 8.120 8.120 8.011 0.109 RESID 21 (S): N 116.590 116.590 114.863 1.727 RESID 21 (S): HA 5.230 5.230 5.307 -0.077 RESID 21 (S): CA 56.730 56.730 57.461 -0.731 RESID 21 (S): CB 66.730 66.730 65.381 1.349 RESID 21 (S): H 7.530 7.530 7.532 -0.002 RESID 22 (I): N 113.850 113.850 116.767 -2.917 RESID 22 (I): HA 4.490 4.490 4.741 -0.251 RESID 22 (I): CA 60.320 60.320 58.966 1.354 RESID 22 (I): CB 42.650 42.650 41.774 0.876 RESID 22 (I): H 8.210 8.210 7.999 0.211 RESID 23 (G): N 112.950 112.950 112.972 -0.022 RESID 23 (G): CA 44.110 44.110 43.914 0.196 RESID 23 (G): H 8.300 8.300 8.421 -0.121 RESID 24 (L): N 123.740 123.740 126.222 -2.482 RESID 24 (L): HA 4.820 4.820 4.355 0.465 RESID 24 (L): CA 53.930 53.930 55.578 -1.648 RESID 24 (L): CB 42.470 42.470 42.064 0.406 RESID 24 (L): H 8.820 8.820 7.832 0.988 RESID 25 (R): N 119.980 119.980 124.702 -4.722 RESID 25 (R): HA 4.890 4.890 4.554 0.336 RESID 25 (R): CA 54.040 54.040 54.999 -0.959 RESID 25 (R): CB 33.850 33.850 34.402 -0.552 RESID 25 (R): H 8.570 8.570 8.096 0.474 RESID 26 (W): N 122.480 122.480 124.771 -2.291 RESID 26 (W): HA 4.840 4.840 5.051 -0.211 RESID 26 (W): CA 56.790 56.790 55.713 1.077 RESID 26 (W): CB 31.460 31.460 30.338 1.122 RESID 26 (W): H 7.960 7.960 7.413 0.547 RESID 27 (T): N 119.820 119.820 121.773 -1.953 RESID 27 (T): HA 4.750 4.750 4.317 0.433 RESID 27 (T): CA 60.690 60.690 61.889 -1.199 RESID 27 (T): CB 68.460 68.460 68.509 -0.049 RESID 27 (T): H 9.780 9.780 8.628 1.152 RESID 28 (P): HA 4.470 4.470 4.453 0.017 RESID 28 (P): CA 63.260 63.260 63.117 0.143 RESID 28 (P): CB 31.980 31.980 32.234 -0.254 RESID 29 (L): N 124.220 124.220 121.004 3.216 RESID 29 (L): HA 4.490 4.490 4.561 -0.071 RESID 29 (L): CA 54.150 54.150 53.993 0.157 RESID 29 (L): CB 43.040 43.040 42.972 0.068 RESID 29 (L): H 8.570 8.570 8.274 0.296 RESID 30 (N): N 119.950 119.950 121.631 -1.681 RESID 30 (N): HA 4.700 4.700 4.408 0.292 RESID 30 (N): CA 53.570 53.570 55.512 -1.942 RESID 30 (N): CB 38.340 38.340 38.512 -0.172 RESID 30 (N): H 8.630 8.630 9.037 -0.407 RESID 31 (S): N 114.290 114.290 113.704 0.586 RESID 31 (S): HA 4.560 4.560 4.474 0.086 RESID 31 (S): CA 57.500 57.500 59.715 -2.215 RESID 31 (S): CB 63.480 63.480 63.512 -0.032 RESID 31 (S): H 8.090 8.090 8.445 -0.355 RESID 32 (S): HA 4.560 4.560 4.344 0.216 RESID 32 (S): CA 58.140 58.140 59.538 -1.398 RESID 32 (S): CB 63.730 63.730 63.595 0.135 RESID 33 (T): N 114.160 114.160 119.741 -5.581 RESID 33 (T): HA 4.300 4.300 4.213 0.087 RESID 33 (T): CA 63.620 63.620 63.804 -0.184 RESID 33 (T): CB 69.530 69.530 69.539 -0.009 RESID 33 (T): H 8.000 8.000 8.133 -0.133 RESID 34 (I): N 121.090 121.090 125.669 -4.579 RESID 34 (I): HA 4.300 4.300 4.169 0.131 RESID 34 (I): CA 61.920 61.920 60.126 1.794 RESID 34 (I): CB 38.080 38.080 36.000 2.080 RESID 34 (I): H 7.980 7.980 8.453 -0.473 RESID 35 (I): N 126.230 126.230 120.537 5.693 RESID 35 (I): HA 4.220 4.220 4.261 -0.041 RESID 35 (I): CA 61.720 61.720 59.461 2.259 RESID 35 (I): CB 38.790 38.790 41.168 -2.378 RESID 35 (I): H 8.810 8.810 7.515 1.295 RESID 36 (G): CA 45.520 45.520 45.378 0.142 RESID 37 (Y): N 120.400 120.400 122.074 -1.674 RESID 37 (Y): HA 5.070 5.070 4.713 0.357 RESID 37 (Y): CA 57.930 57.930 56.474 1.456 RESID 37 (Y): CB 38.950 38.950 40.615 -1.665 RESID 37 (Y): H 7.340 7.340 7.817 -0.477 RESID 38 (R): HA 5.150 5.150 5.009 0.141 RESID 38 (R): CA 54.450 54.450 54.566 -0.116 RESID 38 (R): CB 31.530 31.530 31.801 -0.271 RESID 39 (I): N 129.570 129.570 124.608 4.962 RESID 39 (I): HA 5.060 5.060 4.475 0.585 RESID 39 (I): CA 60.030 60.030 60.227 -0.197 RESID 39 (I): CB 40.780 40.780 38.248 2.531 RESID 39 (I): H 9.040 9.040 8.409 0.631 RESID 40 (T): N 120.430 120.430 123.415 -2.985 RESID 40 (T): HA 5.210 5.210 4.567 0.643 RESID 40 (T): CA 61.130 61.130 62.047 -0.917 RESID 40 (T): CB 71.090 71.090 70.168 0.922 RESID 40 (T): H 8.880 8.880 7.947 0.933 RESID 41 (V): HA 5.030 5.030 4.561 0.469 RESID 41 (V): CA 61.280 61.280 60.009 1.271 RESID 41 (V): CB 33.800 33.800 34.415 -0.615 RESID 41 (V): H 8.820 8.820 8.413 0.407 RESID 42 (V): N 127.670 127.670 126.714 0.956 RESID 42 (V): HA 4.650 4.650 4.374 0.276 RESID 42 (V): CA 60.320 60.320 60.568 -0.248 RESID 42 (V): CB 35.800 35.800 36.453 -0.653 RESID 42 (V): H 9.100 9.100 9.293 -0.193 RESID 43 (A): N 131.340 131.340 129.117 2.223 RESID 43 (A): HA 4.410 4.410 4.102 0.308 RESID 43 (A): CA 52.420 52.420 50.764 1.656 RESID 43 (A): CB 18.750 18.750 19.601 -0.851 RESID 43 (A): H 9.420 9.420 8.468 0.952 RESID 44 (A): N 126.040 126.040 126.334 -0.294 RESID 44 (A): HA 4.120 4.120 4.363 -0.243 RESID 44 (A): CA 53.790 53.790 52.964 0.826 RESID 44 (A): CB 18.680 18.680 19.588 -0.908 RESID 44 (A): H 8.260 8.260 8.028 0.232 RESID 45 (G): CA 45.620 45.620 44.990 0.630 RESID 45 (G): H 8.700 8.700 8.195 0.505 RESID 46 (E): N 119.650 119.650 118.589 1.061 RESID 46 (E): HA 4.470 4.470 4.464 0.006 RESID 46 (E): CA 55.870 55.870 55.087 0.783 RESID 46 (E): CB 30.520 30.520 31.792 -1.272 RESID 46 (E): H 8.110 8.110 7.223 0.887 RESID 47 (G): N 107.160 107.160 109.704 -2.544 RESID 47 (G): CA 45.910 45.910 45.873 0.037 RESID 47 (G): H 8.400 8.400 8.674 -0.274 RESID 48 (I): N 120.010 120.010 121.256 -1.246 RESID 48 (I): HA 4.620 4.620 4.358 0.262 RESID 48 (I): CA 58.500 58.500 57.910 0.590 RESID 48 (I): CB 39.400 39.400 41.315 -1.915 RESID 48 (I): H 7.440 7.440 7.424 0.016 RESID 49 (P): HA 4.530 4.530 4.625 -0.095 RESID 49 (P): CA 63.590 63.590 62.180 1.410 RESID 49 (P): CB 31.880 31.880 32.196 -0.316 RESID 50 (I): N 122.120 122.120 120.133 1.987 RESID 50 (I): HA 4.150 4.150 4.080 0.070 RESID 50 (I): CA 63.310 63.310 61.544 1.766 RESID 50 (I): CB 38.020 38.020 38.713 -0.693 RESID 50 (I): H 8.720 8.720 8.164 0.556 RESID 51 (F): HA 4.770 4.770 4.529 0.241 RESID 51 (F): CA 57.900 57.900 58.129 -0.229 RESID 51 (F): CB 41.870 41.870 39.559 2.311 RESID 52 (E): HA 5.350 5.350 4.323 1.027 RESID 52 (E): CA 55.140 55.140 56.190 -1.050 RESID 52 (E): CB 32.030 32.030 30.617 1.413 RESID 53 (D): N 122.750 122.750 119.361 3.389 RESID 53 (D): HA 5.000 5.000 4.765 0.235 RESID 53 (D): CA 52.950 52.950 53.270 -0.320 RESID 53 (D): CB 44.770 44.770 44.273 0.497 RESID 53 (D): H 8.850 8.850 7.862 0.988 RESID 54 (F): N 121.100 121.100 121.234 -0.134 RESID 54 (F): HA 5.380 5.380 4.755 0.625 RESID 54 (F): CA 56.180 56.180 57.121 -0.941 RESID 54 (F): CB 42.110 42.110 40.090 2.020 RESID 54 (F): H 8.770 8.770 8.632 0.138 RESID 55 (V): N 125.760 125.760 124.464 1.296 RESID 55 (V): HA 4.320 4.320 4.368 -0.048 RESID 55 (V): CA 59.140 59.140 59.516 -0.376 RESID 55 (V): CB 34.940 34.940 36.465 -1.526 RESID 55 (V): H 8.290 8.290 8.178 0.112 RESID 56 (D): N 127.100 127.100 127.515 -0.415 RESID 56 (D): HA 4.560 4.560 4.469 0.091 RESID 56 (D): CA 54.980 54.980 54.374 0.606 RESID 56 (D): CB 42.730 42.730 41.543 1.187 RESID 56 (D): H 8.460 8.460 8.508 -0.048 RESID 57 (S): N 119.630 119.630 116.565 3.065 RESID 57 (S): HA 4.330 4.330 4.074 0.256 RESID 57 (S): CA 60.630 60.630 61.288 -0.657 RESID 57 (S): CB 62.680 62.680 63.022 -0.342 RESID 57 (S): H 8.260 8.260 8.472 -0.212 RESID 58 (S): N 117.030 117.030 115.833 1.197 RESID 58 (S): HA 4.400 4.400 4.193 0.207 RESID 58 (S): CA 60.430 60.430 60.847 -0.417 RESID 58 (S): CB 63.700 63.700 62.706 0.994 RESID 58 (S): H 9.080 9.080 8.352 0.728 RESID 59 (V): N 119.350 119.350 118.213 1.137 RESID 59 (V): HA 3.790 3.790 3.420 0.370 RESID 59 (V): CA 65.670 65.670 64.540 1.130 RESID 59 (V): CB 32.400 32.400 31.397 1.003 RESID 59 (V): H 7.570 7.570 7.218 0.352 RESID 60 (G): N 104.070 104.070 106.270 -2.200 RESID 60 (G): CA 44.430 44.430 46.044 -1.614 RESID 60 (G): H 6.120 6.120 7.669 -1.549 RESID 61 (Y): N 117.690 117.690 118.243 -0.553 RESID 61 (Y): HA 5.030 5.030 4.911 0.119 RESID 61 (Y): CA 56.320 56.320 54.040 2.280 RESID 61 (Y): CB 41.700 41.700 40.542 1.158 RESID 61 (Y): H 6.080 6.080 6.908 -0.828 RESID 62 (Y): N 126.650 126.650 120.348 6.302 RESID 62 (Y): HA 4.440 4.440 4.863 -0.423 RESID 62 (Y): CA 58.560 58.560 57.529 1.030 RESID 62 (Y): CB 43.550 43.550 43.127 0.423 RESID 62 (Y): H 8.440 8.440 8.935 -0.495 RESID 63 (T): N 122.160 122.160 117.798 4.362 RESID 63 (T): HA 4.780 4.780 4.634 0.146 RESID 63 (T): CA 61.610 61.610 61.161 0.449 RESID 63 (T): CB 69.810 69.810 70.025 -0.215 RESID 63 (T): H 7.380 7.380 7.081 0.299 RESID 64 (V): N 127.940 127.940 123.125 4.815 RESID 64 (V): HA 3.660 3.660 4.672 -1.012 RESID 64 (V): CA 61.840 61.840 61.220 0.620 RESID 64 (V): CB 31.840 31.840 32.783 -0.943 RESID 64 (V): H 8.860 8.860 8.116 0.744 RESID 65 (T): N 116.150 116.150 116.056 0.094 RESID 65 (T): HA 4.640 4.640 5.144 -0.504 RESID 65 (T): CA 59.470 59.470 59.325 0.145 RESID 65 (T): CB 71.160 71.160 71.228 -0.068 RESID 65 (T): H 7.290 7.290 8.184 -0.894 RESID 66 (G): N 105.560 105.560 108.418 -2.858 RESID 66 (G): CA 45.860 45.860 44.824 1.036 RESID 66 (G): H 8.450 8.450 8.327 0.123 RESID 67 (L): N 119.080 119.080 120.958 -1.878 RESID 67 (L): HA 4.180 4.180 3.881 0.299 RESID 67 (L): CA 53.380 53.380 52.792 0.588 RESID 67 (L): CB 41.630 41.630 41.038 0.592 RESID 67 (L): H 7.850 7.850 8.039 -0.189 RESID 68 (E): N 120.030 120.030 124.052 -4.022 RESID 68 (E): HA 4.920 4.920 4.289 0.631 RESID 68 (E): CA 52.510 52.510 55.104 -2.594 RESID 68 (E): CB 31.040 31.040 29.013 2.027 RESID 68 (E): H 8.500 8.500 8.383 0.117 RESID 69 (P): HA 4.470 4.470 4.453 0.017 RESID 69 (P): CA 62.740 62.740 63.240 -0.500 RESID 69 (P): CB 31.410 31.410 32.084 -0.674 RESID 70 (G): N 106.940 106.940 108.920 -1.980 RESID 70 (G): CA 45.830 45.830 45.628 0.202 RESID 70 (G): H 8.500 8.500 8.824 -0.324 RESID 71 (I): N 120.080 120.080 121.422 -1.342 RESID 71 (I): HA 4.080 4.080 4.170 -0.090 RESID 71 (I): CA 58.710 58.710 60.161 -1.451 RESID 71 (I): CB 40.410 40.410 39.639 0.771 RESID 71 (I): H 7.510 7.510 7.451 0.059 RESID 72 (D): N 124.920 124.920 126.629 -1.709 RESID 72 (D): HA 4.930 4.930 4.645 0.285 RESID 72 (D): CA 54.260 54.260 53.464 0.796 RESID 72 (D): CB 41.120 41.120 41.477 -0.357 RESID 72 (D): H 8.190 8.190 8.454 -0.265 RESID 73 (Y): N 122.440 122.440 124.969 -2.529 RESID 73 (Y): HA 5.070 5.070 4.814 0.256 RESID 73 (Y): CA 57.390 57.390 57.630 -0.240 RESID 73 (Y): CB 40.550 40.550 40.609 -0.059 RESID 73 (Y): H 9.310 9.310 8.532 0.778 RESID 74 (D): N 122.980 122.980 125.039 -2.059 RESID 74 (D): HA 5.220 5.220 4.923 0.297 RESID 74 (D): CA 53.900 53.900 54.197 -0.297 RESID 74 (D): CB 42.120 42.120 41.706 0.414 RESID 74 (D): H 9.290 9.290 8.911 0.379 RESID 75 (I): N 124.270 124.270 120.424 3.846 RESID 75 (I): HA 5.470 5.470 4.756 0.714 RESID 75 (I): CA 58.400 58.400 58.184 0.216 RESID 75 (I): CB 40.900 40.900 40.636 0.265 RESID 75 (I): H 8.810 8.810 8.310 0.500 RESID 76 (S): N 121.300 121.300 116.832 4.468 RESID 76 (S): HA 5.800 5.800 4.625 1.175 RESID 76 (S): CA 56.340 56.340 57.742 -1.402 RESID 76 (S): CB 66.180 66.180 64.362 1.817 RESID 76 (S): H 8.760 8.760 8.533 0.227 RESID 77 (V): N 124.740 124.740 128.157 -3.417 RESID 77 (V): HA 4.760 4.760 4.157 0.603 RESID 77 (V): CA 61.190 61.190 61.552 -0.362 RESID 77 (V): CB 33.270 33.270 30.785 2.486 RESID 77 (V): H 9.420 9.420 8.454 0.966 RESID 78 (I): N 126.300 126.300 129.791 -3.491 RESID 78 (I): HA 4.710 4.710 4.086 0.624 RESID 78 (I): CA 61.160 61.160 61.041 0.119 RESID 78 (I): CB 41.050 41.050 37.921 3.129 RESID 78 (I): H 9.370 9.370 8.094 1.276 RESID 79 (T): N 122.350 122.350 123.381 -1.031 RESID 79 (T): HA 4.280 4.280 4.262 0.018 RESID 79 (T): CA 64.260 64.260 61.789 2.471 RESID 79 (T): CB 69.130 69.130 69.383 -0.253 RESID 79 (T): H 8.550 8.550 8.380 0.170 RESID 80 (L): N 128.900 128.900 130.078 -1.178 RESID 80 (L): HA 4.730 4.730 4.652 0.078 RESID 80 (L): CA 54.060 54.060 54.260 -0.200 RESID 80 (L): CB 41.470 41.470 43.216 -1.746 RESID 80 (L): H 8.660 8.660 8.442 0.218 RESID 81 (I): N 121.640 121.640 120.481 1.159 RESID 81 (I): HA 4.870 4.870 4.433 0.437 RESID 81 (I): CA 59.300 59.300 60.159 -0.859 RESID 81 (I): CB 40.510 40.510 41.527 -1.017 RESID 81 (I): H 8.350 8.350 8.125 0.225 RESID 82 (N): N 123.240 123.240 123.414 -0.174 RESID 82 (N): HA 4.640 4.640 4.568 0.072 RESID 82 (N): CA 53.450 53.450 54.761 -1.311 RESID 82 (N): CB 38.940 38.940 39.432 -0.492 RESID 82 (N): H 8.820 8.820 8.804 0.016 RESID 83 (G): N 112.680 112.680 108.314 4.366 RESID 83 (G): CA 45.420 45.420 44.513 0.907 RESID 83 (G): H 8.630 8.630 8.382 0.248 RESID 84 (G): N 108.560 108.560 108.180 0.380 RESID 84 (G): CA 45.190 45.190 44.357 0.833 RESID 84 (G): H 8.280 8.280 8.285 -0.005 RESID 85 (E): N 120.690 120.690 118.957 1.733 RESID 85 (E): HA 4.320 4.320 4.174 0.146 RESID 85 (E): CA 56.480 56.480 56.601 -0.121 RESID 85 (E): CB 30.480 30.480 30.033 0.447 RESID 85 (E): H 8.460 8.460 8.314 0.146 RESID 86 (S): N 116.860 116.860 118.059 -1.199 RESID 86 (S): HA 4.430 4.430 4.236 0.194 RESID 86 (S): CA 57.920 57.920 58.994 -1.074 RESID 86 (S): CB 63.720 63.720 63.133 0.587 RESID 86 (S): H 8.350 8.350 8.368 -0.018 RESID 87 (A): N 126.890 126.890 127.666 -0.776 RESID 87 (A): HA 4.580 4.580 4.631 -0.051 RESID 87 (A): CA 50.450 50.450 51.070 -0.620 RESID 87 (A): CB 18.110 18.110 18.861 -0.751 RESID 87 (A): H 8.240 8.240 8.148 0.092 RESID 88 (P): HA 4.470 4.470 4.541 -0.071 RESID 88 (P): CA 62.960 62.960 63.270 -0.310 RESID 88 (P): CB 31.460 31.460 32.036 -0.576 RESID 89 (T): N 114.280 114.280 118.819 -4.539 RESID 89 (T): HA 4.340 4.340 4.623 -0.283 RESID 89 (T): CA 62.320 62.320 61.852 0.468 RESID 89 (T): CB 69.530 69.530 70.797 -1.267 RESID 89 (T): H 8.270 8.270 8.288 -0.018 RESID 90 (T): N 116.290 116.290 117.526 -1.236 RESID 90 (T): HA 4.330 4.330 4.498 -0.168 RESID 90 (T): CA 61.890 61.890 62.123 -0.233 RESID 90 (T): CB 69.500 69.500 70.197 -0.697 RESID 90 (T): H 8.090 8.090 8.194 -0.104 RESID 91 (L): N 124.660 124.660 126.418 -1.758 RESID 91 (L): HA 4.410 4.410 4.606 -0.196 RESID 91 (L): CA 55.590 55.590 54.444 1.146 RESID 91 (L): CB 41.600 41.600 42.869 -1.269 RESID 91 (L): H 8.290 8.290 8.298 -0.008 RESID 92 (T): N 115.030 115.030 116.330 -1.300 RESID 92 (T): HA 4.300 4.300 4.358 -0.058 RESID 92 (T): CA 61.890 61.890 61.953 -0.063 RESID 92 (T): CB 69.500 69.500 69.635 -0.135 RESID 92 (T): H 8.100 8.100 8.333 -0.233 RESID 93 (Q): N 123.200 123.200 124.281 -1.081 RESID 93 (Q): HA 4.350 4.350 4.313 0.037 RESID 93 (Q): CA 55.720 55.720 56.473 -0.753 RESID 93 (Q): CB 29.050 29.050 29.139 -0.089 RESID 93 (Q): H 8.380 8.380 8.517 -0.137 RESID 94 (Q): N 122.720 122.720 120.011 2.709 RESID 94 (Q): HA 4.400 4.400 4.055 0.345 RESID 94 (Q): CA 55.780 55.780 56.792 -1.012 RESID 94 (Q): CB 29.100 29.100 27.911 1.189 RESID 94 (Q): H 8.480 8.480 8.494 -0.014 N HA C CA CB H RESID 5 (E): -3.620 -0.322 ----- -0.629 1.534 -0.166 RESID 6 (V): 1.608 -0.563 ----- -2.095 -3.963 -0.038 RESID 9 (L): 2.750 -0.024 ----- 0.598 -1.021 0.249 RESID 11 (D): ----- -0.075 ----- -0.501 -3.853 ----- RESID 12 (L): 0.606 0.429 ----- -0.683 0.544 -0.932 RESID 13 (S): 1.124 -0.378 ----- -0.194 -0.108 0.979 RESID 14 (F): 0.021 0.474 ----- 0.352 -2.006 -0.268 RESID 15 (V): 0.789 0.143 ----- -1.546 1.348 0.608 RESID 16 (D): -1.905 -0.066 ----- -0.889 -0.645 -0.259 RESID 17 (I): -1.051 0.198 ----- 0.522 -0.445 0.202 RESID 18 (T): -0.016 0.348 ----- 0.053 0.121 0.412 RESID 19 (D): -6.332 -0.047 ----- -0.975 0.228 -0.133 RESID 20 (S): -5.420 -0.007 ----- -0.123 2.441 0.109 RESID 21 (S): 1.727 -0.077 ----- -0.731 1.349 -0.002 RESID 22 (I): -2.917 -0.251 ----- 1.354 0.876 0.211 RESID 23 (G): -0.022 ----- ----- 0.196 ----- -0.121 RESID 24 (L): -2.482 0.465 ----- -1.648 0.406 0.988 RESID 25 (R): -4.722 0.336 ----- -0.959 -0.552 0.474 RESID 26 (W): -2.291 -0.211 ----- 1.077 1.122 0.547 RESID 27 (T): -1.953 0.433 ----- -1.199 -0.049 1.152 RESID 28 (P): ----- 0.017 ----- 0.143 -0.254 ----- RESID 29 (L): 3.216 -0.071 ----- 0.157 0.068 0.296 RESID 30 (N): -1.681 0.292 ----- -1.942 -0.172 -0.407 RESID 31 (S): 0.586 0.086 ----- -2.215 -0.032 -0.355 RESID 32 (S): ----- 0.216 ----- -1.398 0.135 ----- RESID 33 (T): -5.581 0.087 ----- -0.184 -0.009 -0.133 RESID 34 (I): -4.579 0.131 ----- 1.794 2.080 -0.473 RESID 35 (I): 5.693 -0.041 ----- 2.259 -2.378 1.295 RESID 36 (G): ----- ----- ----- 0.142 ----- ----- RESID 37 (Y): -1.674 0.357 ----- 1.456 -1.665 -0.477 RESID 38 (R): ----- 0.141 ----- -0.116 -0.271 ----- RESID 39 (I): 4.962 0.585 ----- -0.197 2.531 0.631 RESID 40 (T): -2.985 0.643 ----- -0.917 0.922 0.933 RESID 41 (V): ----- 0.469 ----- 1.271 -0.615 0.407 RESID 42 (V): 0.956 0.276 ----- -0.248 -0.653 -0.193 RESID 43 (A): 2.223 0.308 ----- 1.656 -0.851 0.952 RESID 44 (A): -0.294 -0.243 ----- 0.826 -0.908 0.232 RESID 45 (G): ----- ----- ----- 0.630 ----- 0.505 RESID 46 (E): 1.061 0.006 ----- 0.783 -1.272 0.887 RESID 47 (G): -2.544 ----- ----- 0.037 ----- -0.274 RESID 48 (I): -1.246 0.262 ----- 0.590 -1.915 0.016 RESID 49 (P): ----- -0.095 ----- 1.410 -0.316 ----- RESID 50 (I): 1.987 0.070 ----- 1.766 -0.693 0.556 RESID 51 (F): ----- 0.241 ----- -0.229 2.311 ----- RESID 52 (E): ----- 1.027 ----- -1.050 1.413 ----- RESID 53 (D): 3.389 0.235 ----- -0.320 0.497 0.988 RESID 54 (F): -0.134 0.625 ----- -0.941 2.020 0.138 RESID 55 (V): 1.296 -0.048 ----- -0.376 -1.526 0.112 RESID 56 (D): -0.415 0.091 ----- 0.606 1.187 -0.048 RESID 57 (S): 3.065 0.256 ----- -0.657 -0.342 -0.212 RESID 58 (S): 1.197 0.207 ----- -0.417 0.994 0.728 RESID 59 (V): 1.137 0.370 ----- 1.130 1.003 0.352 RESID 60 (G): -2.200 ----- ----- -1.614 ----- -1.549 RESID 61 (Y): -0.553 0.119 ----- 2.280 1.158 -0.828 RESID 62 (Y): 6.302 -0.423 ----- 1.030 0.423 -0.495 RESID 63 (T): 4.362 0.146 ----- 0.449 -0.215 0.299 RESID 64 (V): 4.815 -1.012 ----- 0.620 -0.943 0.744 RESID 65 (T): 0.094 -0.504 ----- 0.145 -0.068 -0.894 RESID 66 (G): -2.858 ----- ----- 1.036 ----- 0.123 RESID 67 (L): -1.878 0.299 ----- 0.588 0.592 -0.189 RESID 68 (E): -4.022 0.631 ----- -2.594 2.027 0.117 RESID 69 (P): ----- 0.017 ----- -0.500 -0.674 ----- RESID 70 (G): -1.980 ----- ----- 0.202 ----- -0.324 RESID 71 (I): -1.342 -0.090 ----- -1.451 0.771 0.059 RESID 72 (D): -1.709 0.285 ----- 0.796 -0.357 -0.265 RESID 73 (Y): -2.529 0.256 ----- -0.240 -0.059 0.778 RESID 74 (D): -2.059 0.297 ----- -0.297 0.414 0.379 RESID 75 (I): 3.846 0.714 ----- 0.216 0.265 0.500 RESID 76 (S): 4.468 1.175 ----- -1.402 1.817 0.227 RESID 77 (V): -3.417 0.603 ----- -0.362 2.486 0.966 RESID 78 (I): -3.491 0.624 ----- 0.119 3.129 1.276 RESID 79 (T): -1.031 0.018 ----- 2.471 -0.253 0.170 RESID 80 (L): -1.178 0.078 ----- -0.200 -1.746 0.218 RESID 81 (I): 1.159 0.437 ----- -0.859 -1.017 0.225 RESID 82 (N): -0.174 0.072 ----- -1.311 -0.492 0.016 RESID 83 (G): 4.366 ----- ----- 0.907 ----- 0.248 RESID 84 (G): 0.380 ----- ----- 0.833 ----- -0.005 RESID 85 (E): 1.733 0.146 ----- -0.121 0.447 0.146 RESID 86 (S): -1.199 0.194 ----- -1.074 0.587 -0.018 RESID 87 (A): -0.776 -0.051 ----- -0.620 -0.751 0.092 RESID 88 (P): ----- -0.071 ----- -0.310 -0.576 ----- RESID 89 (T): -4.539 -0.283 ----- 0.468 -1.267 -0.018 RESID 90 (T): -1.236 -0.168 ----- -0.233 -0.697 -0.104 RESID 91 (L): -1.758 -0.196 ----- 1.146 -1.269 -0.008 RESID 92 (T): -1.300 -0.058 ----- -0.063 -0.135 -0.233 RESID 93 (Q): -1.081 0.037 ----- -0.753 -0.089 -0.137 RESID 94 (Q): 2.709 0.345 ----- -1.012 1.189 -0.014 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 75 Average Difference: 0.301 +/- 2.793 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 94 Average Difference: -0.120 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 88 Average Difference: 0.052 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 79 Average Difference: -0.043 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 77 Average Difference: -0.155 +/- 0.522 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.505 -0.105 RESID 4 (S): CA 58.290 58.290 58.788 -0.498 RESID 4 (S): CB 63.790 63.790 63.658 0.132 RESID 5 (E): N 121.960 121.960 121.722 0.238 RESID 5 (E): HA 4.410 4.410 4.334 0.076 RESID 5 (E): CA 55.610 55.610 56.786 -1.176 RESID 5 (E): CB 31.950 31.950 30.517 1.433 RESID 5 (E): H 8.450 8.450 8.114 0.336 RESID 6 (V): N 122.170 122.170 124.243 -2.073 RESID 6 (V): HA 4.070 4.070 4.555 -0.485 RESID 6 (V): CA 56.380 56.380 59.104 -2.724 RESID 6 (V): CB 29.500 29.500 34.785 -5.285 RESID 6 (V): H 8.260 8.260 8.234 0.026 RESID 9 (L): N 123.830 123.830 127.415 -3.585 RESID 9 (L): HA 4.490 4.490 4.867 -0.377 RESID 9 (L): CA 54.820 54.820 54.943 -0.123 RESID 9 (L): CB 41.930 41.930 42.593 -0.663 RESID 9 (L): H 7.770 7.770 8.511 -0.741 RESID 11 (D): HA 4.730 4.730 4.678 0.052 RESID 11 (D): CA 53.060 53.060 52.996 0.064 RESID 11 (D): CB 38.110 38.110 41.621 -3.511 RESID 12 (L): N 122.730 122.730 121.025 1.705 RESID 12 (L): HA 4.660 4.660 4.302 0.358 RESID 12 (L): CA 55.130 55.130 56.022 -0.892 RESID 12 (L): CB 43.390 43.390 42.641 0.749 RESID 12 (L): H 7.420 7.420 8.345 -0.925 RESID 13 (S): N 120.760 120.760 120.388 0.372 RESID 13 (S): HA 4.270 4.270 4.797 -0.527 RESID 13 (S): CA 56.880 56.880 57.123 -0.243 RESID 13 (S): CB 65.890 65.890 66.291 -0.401 RESID 13 (S): H 9.020 9.020 8.228 0.792 RESID 14 (F): N 119.920 119.920 119.783 0.137 RESID 14 (F): HA 5.510 5.510 4.868 0.642 RESID 14 (F): CA 56.760 56.760 56.820 -0.060 RESID 14 (F): CB 39.930 39.930 41.562 -1.631 RESID 14 (F): H 8.370 8.370 8.769 -0.399 RESID 15 (V): N 117.820 117.820 117.004 0.816 RESID 15 (V): HA 4.680 4.680 4.595 0.085 RESID 15 (V): CA 58.880 58.880 60.471 -1.591 RESID 15 (V): CB 36.900 36.900 35.192 1.708 RESID 15 (V): H 9.100 9.100 8.491 0.609 RESID 16 (D): N 116.850 116.850 118.183 -1.333 RESID 16 (D): HA 4.190 4.190 4.276 -0.086 RESID 16 (D): CA 54.550 54.550 55.614 -1.064 RESID 16 (D): CB 38.920 38.920 39.498 -0.578 RESID 16 (D): H 8.520 8.520 8.843 -0.323 RESID 17 (I): N 118.600 118.600 119.263 -0.663 RESID 17 (I): HA 4.150 4.150 3.956 0.194 RESID 17 (I): CA 63.190 63.190 63.236 -0.046 RESID 17 (I): CB 37.770 37.770 38.680 -0.910 RESID 17 (I): H 8.150 8.150 7.979 0.171 RESID 18 (T): N 122.160 122.160 122.350 -0.190 RESID 18 (T): HA 4.910 4.910 4.639 0.271 RESID 18 (T): CA 60.570 60.570 61.562 -0.992 RESID 18 (T): CB 70.600 70.600 70.343 0.257 RESID 18 (T): H 8.740 8.740 7.848 0.892 RESID 19 (D): N 115.600 115.600 120.192 -4.592 RESID 19 (D): HA 4.480 4.480 4.673 -0.193 RESID 19 (D): CA 54.880 54.880 55.649 -0.769 RESID 19 (D): CB 40.430 40.430 40.836 -0.406 RESID 19 (D): H 8.450 8.450 8.377 0.073 RESID 20 (S): N 108.500 108.500 113.521 -5.021 RESID 20 (S): HA 4.620 4.620 4.725 -0.105 RESID 20 (S): CA 57.660 57.660 57.443 0.217 RESID 20 (S): CB 66.090 66.090 64.200 1.890 RESID 20 (S): H 8.120 8.120 7.919 0.201 RESID 21 (S): N 116.590 116.590 115.087 1.503 RESID 21 (S): HA 5.230 5.230 5.605 -0.375 RESID 21 (S): CA 56.730 56.730 57.631 -0.901 RESID 21 (S): CB 66.730 66.730 66.890 -0.160 RESID 21 (S): H 7.530 7.530 7.564 -0.034 RESID 22 (I): N 113.850 113.850 115.769 -1.919 RESID 22 (I): HA 4.490 4.490 5.037 -0.547 RESID 22 (I): CA 60.320 60.320 59.113 1.207 RESID 22 (I): CB 42.650 42.650 42.431 0.219 RESID 22 (I): H 8.210 8.210 8.229 -0.019 RESID 23 (G): N 112.950 112.950 111.615 1.335 RESID 23 (G): CA 44.110 44.110 44.106 0.004 RESID 23 (G): H 8.300 8.300 8.755 -0.455 RESID 24 (L): N 123.740 123.740 125.866 -2.126 RESID 24 (L): HA 4.820 4.820 4.241 0.579 RESID 24 (L): CA 53.930 53.930 55.525 -1.595 RESID 24 (L): CB 42.470 42.470 42.116 0.354 RESID 24 (L): H 8.820 8.820 7.862 0.958 RESID 25 (R): N 119.980 119.980 124.150 -4.170 RESID 25 (R): HA 4.890 4.890 4.420 0.470 RESID 25 (R): CA 54.040 54.040 54.938 -0.898 RESID 25 (R): CB 33.850 33.850 34.457 -0.607 RESID 25 (R): H 8.570 8.570 7.951 0.619 RESID 26 (W): N 122.480 122.480 123.776 -1.296 RESID 26 (W): HA 4.840 4.840 5.020 -0.180 RESID 26 (W): CA 56.790 56.790 56.081 0.709 RESID 26 (W): CB 31.460 31.460 31.015 0.445 RESID 26 (W): H 7.960 7.960 7.382 0.578 RESID 27 (T): N 119.820 119.820 117.221 2.599 RESID 27 (T): HA 4.750 4.750 4.693 0.057 RESID 27 (T): CA 60.690 60.690 59.715 0.975 RESID 27 (T): CB 68.460 68.460 68.980 -0.520 RESID 27 (T): H 9.780 9.780 8.277 1.503 RESID 28 (P): HA 4.470 4.470 4.441 0.029 RESID 28 (P): CA 63.260 63.260 63.238 0.022 RESID 28 (P): CB 31.980 31.980 32.311 -0.331 RESID 29 (L): N 124.220 124.220 122.635 1.585 RESID 29 (L): HA 4.490 4.490 4.464 0.026 RESID 29 (L): CA 54.150 54.150 54.858 -0.708 RESID 29 (L): CB 43.040 43.040 42.200 0.840 RESID 29 (L): H 8.570 8.570 8.273 0.297 RESID 30 (N): N 119.950 119.950 121.012 -1.062 RESID 30 (N): HA 4.700 4.700 4.415 0.285 RESID 30 (N): CA 53.570 53.570 55.493 -1.923 RESID 30 (N): CB 38.340 38.340 38.643 -0.303 RESID 30 (N): H 8.630 8.630 8.896 -0.266 RESID 31 (S): N 114.290 114.290 115.144 -0.854 RESID 31 (S): HA 4.560 4.560 4.479 0.081 RESID 31 (S): CA 57.500 57.500 59.411 -1.911 RESID 31 (S): CB 63.480 63.480 63.404 0.076 RESID 31 (S): H 8.090 8.090 8.399 -0.309 RESID 32 (S): HA 4.560 4.560 4.419 0.141 RESID 32 (S): CA 58.140 58.140 58.595 -0.455 RESID 32 (S): CB 63.730 63.730 63.905 -0.175 RESID 33 (T): N 114.160 114.160 118.336 -4.176 RESID 33 (T): HA 4.300 4.300 4.210 0.090 RESID 33 (T): CA 63.620 63.620 63.376 0.244 RESID 33 (T): CB 69.530 69.530 69.285 0.245 RESID 33 (T): H 8.000 8.000 8.176 -0.176 RESID 34 (I): N 121.090 121.090 126.946 -5.856 RESID 34 (I): HA 4.300 4.300 4.271 0.029 RESID 34 (I): CA 61.920 61.920 60.318 1.602 RESID 34 (I): CB 38.080 38.080 36.061 2.019 RESID 34 (I): H 7.980 7.980 8.436 -0.456 RESID 35 (I): N 126.230 126.230 121.172 5.058 RESID 35 (I): HA 4.220 4.220 4.393 -0.173 RESID 35 (I): CA 61.720 61.720 58.739 2.981 RESID 35 (I): CB 38.790 38.790 41.301 -2.511 RESID 35 (I): H 8.810 8.810 7.332 1.478 RESID 36 (G): CA 45.520 45.520 45.701 -0.181 RESID 37 (Y): N 120.400 120.400 124.029 -3.629 RESID 37 (Y): HA 5.070 5.070 4.615 0.455 RESID 37 (Y): CA 57.930 57.930 57.557 0.373 RESID 37 (Y): CB 38.950 38.950 41.535 -2.586 RESID 37 (Y): H 7.340 7.340 8.360 -1.020 RESID 38 (R): HA 5.150 5.150 4.830 0.320 RESID 38 (R): CA 54.450 54.450 54.646 -0.196 RESID 38 (R): CB 31.530 31.530 33.490 -1.960 RESID 39 (I): N 129.570 129.570 124.122 5.448 RESID 39 (I): HA 5.060 5.060 4.498 0.562 RESID 39 (I): CA 60.030 60.030 59.953 0.077 RESID 39 (I): CB 40.780 40.780 38.406 2.374 RESID 39 (I): H 9.040 9.040 8.080 0.960 RESID 40 (T): N 120.430 120.430 122.970 -2.540 RESID 40 (T): HA 5.210 5.210 4.575 0.635 RESID 40 (T): CA 61.130 61.130 62.253 -1.123 RESID 40 (T): CB 71.090 71.090 70.336 0.754 RESID 40 (T): H 8.880 8.880 8.093 0.787 RESID 41 (V): HA 5.030 5.030 4.551 0.479 RESID 41 (V): CA 61.280 61.280 60.168 1.112 RESID 41 (V): CB 33.800 33.800 35.155 -1.355 RESID 41 (V): H 8.820 8.820 8.510 0.310 RESID 42 (V): N 127.670 127.670 126.721 0.949 RESID 42 (V): HA 4.650 4.650 4.348 0.302 RESID 42 (V): CA 60.320 60.320 60.191 0.129 RESID 42 (V): CB 35.800 35.800 36.248 -0.448 RESID 42 (V): H 9.100 9.100 9.224 -0.124 RESID 43 (A): N 131.340 131.340 128.422 2.918 RESID 43 (A): HA 4.410 4.410 3.729 0.681 RESID 43 (A): CA 52.420 52.420 50.826 1.594 RESID 43 (A): CB 18.750 18.750 19.801 -1.051 RESID 43 (A): H 9.420 9.420 8.454 0.966 RESID 44 (A): N 126.040 126.040 125.491 0.549 RESID 44 (A): HA 4.120 4.120 4.235 -0.115 RESID 44 (A): CA 53.790 53.790 53.487 0.303 RESID 44 (A): CB 18.680 18.680 19.859 -1.179 RESID 44 (A): H 8.260 8.260 7.901 0.359 RESID 45 (G): CA 45.620 45.620 45.531 0.089 RESID 45 (G): H 8.700 8.700 7.833 0.867 RESID 46 (E): N 119.650 119.650 119.541 0.109 RESID 46 (E): HA 4.470 4.470 4.423 0.047 RESID 46 (E): CA 55.870 55.870 55.619 0.251 RESID 46 (E): CB 30.520 30.520 29.859 0.661 RESID 46 (E): H 8.110 8.110 7.470 0.640 RESID 47 (G): N 107.160 107.160 110.747 -3.587 RESID 47 (G): CA 45.910 45.910 45.991 -0.081 RESID 47 (G): H 8.400 8.400 8.692 -0.292 RESID 48 (I): N 120.010 120.010 121.473 -1.463 RESID 48 (I): HA 4.620 4.620 4.418 0.202 RESID 48 (I): CA 58.500 58.500 57.636 0.863 RESID 48 (I): CB 39.400 39.400 39.833 -0.433 RESID 48 (I): H 7.440 7.440 7.607 -0.167 RESID 49 (P): HA 4.530 4.530 4.586 -0.056 RESID 49 (P): CA 63.590 63.590 62.091 1.499 RESID 49 (P): CB 31.880 31.880 32.727 -0.847 RESID 50 (I): N 122.120 122.120 119.880 2.240 RESID 50 (I): HA 4.150 4.150 4.034 0.116 RESID 50 (I): CA 63.310 63.310 61.153 2.157 RESID 50 (I): CB 38.020 38.020 38.897 -0.877 RESID 50 (I): H 8.720 8.720 8.022 0.698 RESID 51 (F): HA 4.770 4.770 4.339 0.431 RESID 51 (F): CA 57.900 57.900 58.443 -0.543 RESID 51 (F): CB 41.870 41.870 39.606 2.264 RESID 52 (E): HA 5.350 5.350 4.271 1.079 RESID 52 (E): CA 55.140 55.140 55.754 -0.614 RESID 52 (E): CB 32.030 32.030 31.360 0.670 RESID 53 (D): N 122.750 122.750 120.839 1.911 RESID 53 (D): HA 5.000 5.000 4.802 0.198 RESID 53 (D): CA 52.950 52.950 52.626 0.324 RESID 53 (D): CB 44.770 44.770 44.685 0.085 RESID 53 (D): H 8.850 8.850 7.736 1.114 RESID 54 (F): N 121.100 121.100 117.748 3.352 RESID 54 (F): HA 5.380 5.380 5.293 0.087 RESID 54 (F): CA 56.180 56.180 56.244 -0.064 RESID 54 (F): CB 42.110 42.110 41.315 0.796 RESID 54 (F): H 8.770 8.770 8.608 0.162 RESID 55 (V): N 125.760 125.760 123.597 2.163 RESID 55 (V): HA 4.320 4.320 4.535 -0.215 RESID 55 (V): CA 59.140 59.140 59.762 -0.622 RESID 55 (V): CB 34.940 34.940 35.849 -0.909 RESID 55 (V): H 8.290 8.290 8.515 -0.225 RESID 56 (D): N 127.100 127.100 128.887 -1.787 RESID 56 (D): HA 4.560 4.560 4.602 -0.042 RESID 56 (D): CA 54.980 54.980 54.982 -0.002 RESID 56 (D): CB 42.730 42.730 41.579 1.151 RESID 56 (D): H 8.460 8.460 8.782 -0.322 RESID 57 (S): N 119.630 119.630 118.114 1.516 RESID 57 (S): HA 4.330 4.330 4.598 -0.268 RESID 57 (S): CA 60.630 60.630 61.288 -0.658 RESID 57 (S): CB 62.680 62.680 63.428 -0.749 RESID 57 (S): H 8.260 8.260 8.773 -0.513 RESID 58 (S): N 117.030 117.030 114.826 2.204 RESID 58 (S): HA 4.400 4.400 4.315 0.085 RESID 58 (S): CA 60.430 60.430 60.528 -0.098 RESID 58 (S): CB 63.700 63.700 63.161 0.539 RESID 58 (S): H 9.080 9.080 8.131 0.949 RESID 59 (V): N 119.350 119.350 120.373 -1.023 RESID 59 (V): HA 3.790 3.790 3.920 -0.130 RESID 59 (V): CA 65.670 65.670 64.284 1.385 RESID 59 (V): CB 32.400 32.400 32.069 0.331 RESID 59 (V): H 7.570 7.570 7.574 -0.004 RESID 60 (G): N 104.070 104.070 106.300 -2.230 RESID 60 (G): CA 44.430 44.430 45.492 -1.062 RESID 60 (G): H 6.120 6.120 7.834 -1.714 RESID 61 (Y): N 117.690 117.690 117.381 0.309 RESID 61 (Y): HA 5.030 5.030 4.566 0.464 RESID 61 (Y): CA 56.320 56.320 56.302 0.018 RESID 61 (Y): CB 41.700 41.700 40.976 0.724 RESID 61 (Y): H 6.080 6.080 7.248 -1.168 RESID 62 (Y): N 126.650 126.650 124.671 1.979 RESID 62 (Y): HA 4.440 4.440 4.311 0.129 RESID 62 (Y): CA 58.560 58.560 57.396 1.164 RESID 62 (Y): CB 43.550 43.550 43.178 0.372 RESID 62 (Y): H 8.440 8.440 7.794 0.646 RESID 63 (T): N 122.160 122.160 118.634 3.526 RESID 63 (T): HA 4.780 4.780 4.788 -0.008 RESID 63 (T): CA 61.610 61.610 60.302 1.308 RESID 63 (T): CB 69.810 69.810 70.544 -0.734 RESID 63 (T): H 7.380 7.380 6.947 0.433 RESID 64 (V): N 127.940 127.940 124.587 3.353 RESID 64 (V): HA 3.660 3.660 4.628 -0.968 RESID 64 (V): CA 61.840 61.840 60.037 1.803 RESID 64 (V): CB 31.840 31.840 33.239 -1.399 RESID 64 (V): H 8.860 8.860 8.302 0.558 RESID 65 (T): N 116.150 116.150 115.296 0.854 RESID 65 (T): HA 4.640 4.640 5.207 -0.567 RESID 65 (T): CA 59.470 59.470 60.138 -0.668 RESID 65 (T): CB 71.160 71.160 71.544 -0.384 RESID 65 (T): H 7.290 7.290 8.205 -0.915 RESID 66 (G): N 105.560 105.560 109.957 -4.397 RESID 66 (G): CA 45.860 45.860 44.950 0.910 RESID 66 (G): H 8.450 8.450 8.524 -0.074 RESID 67 (L): N 119.080 119.080 120.916 -1.836 RESID 67 (L): HA 4.180 4.180 3.912 0.268 RESID 67 (L): CA 53.380 53.380 52.797 0.583 RESID 67 (L): CB 41.630 41.630 41.375 0.255 RESID 67 (L): H 7.850 7.850 7.585 0.265 RESID 68 (E): N 120.030 120.030 124.452 -4.422 RESID 68 (E): HA 4.920 4.920 4.237 0.683 RESID 68 (E): CA 52.510 52.510 55.252 -2.742 RESID 68 (E): CB 31.040 31.040 28.948 2.092 RESID 68 (E): H 8.500 8.500 7.941 0.559 RESID 69 (P): HA 4.470 4.470 4.442 0.028 RESID 69 (P): CA 62.740 62.740 63.106 -0.366 RESID 69 (P): CB 31.410 31.410 32.094 -0.684 RESID 70 (G): N 106.940 106.940 110.016 -3.076 RESID 70 (G): CA 45.830 45.830 45.444 0.386 RESID 70 (G): H 8.500 8.500 8.801 -0.301 RESID 71 (I): N 120.080 120.080 120.376 -0.296 RESID 71 (I): HA 4.080 4.080 4.273 -0.193 RESID 71 (I): CA 58.710 58.710 59.985 -1.275 RESID 71 (I): CB 40.410 40.410 40.631 -0.221 RESID 71 (I): H 7.510 7.510 7.559 -0.049 RESID 72 (D): N 124.920 124.920 126.503 -1.583 RESID 72 (D): HA 4.930 4.930 4.664 0.266 RESID 72 (D): CA 54.260 54.260 53.597 0.663 RESID 72 (D): CB 41.120 41.120 41.262 -0.142 RESID 72 (D): H 8.190 8.190 8.529 -0.339 RESID 73 (Y): N 122.440 122.440 125.251 -2.811 RESID 73 (Y): HA 5.070 5.070 4.754 0.316 RESID 73 (Y): CA 57.390 57.390 57.746 -0.356 RESID 73 (Y): CB 40.550 40.550 40.466 0.084 RESID 73 (Y): H 9.310 9.310 8.388 0.922 RESID 74 (D): N 122.980 122.980 124.985 -2.005 RESID 74 (D): HA 5.220 5.220 4.882 0.338 RESID 74 (D): CA 53.900 53.900 54.108 -0.208 RESID 74 (D): CB 42.120 42.120 41.526 0.594 RESID 74 (D): H 9.290 9.290 8.799 0.491 RESID 75 (I): N 124.270 124.270 119.764 4.506 RESID 75 (I): HA 5.470 5.470 4.726 0.744 RESID 75 (I): CA 58.400 58.400 58.404 -0.004 RESID 75 (I): CB 40.900 40.900 40.476 0.424 RESID 75 (I): H 8.810 8.810 8.325 0.485 RESID 76 (S): N 121.300 121.300 116.867 4.433 RESID 76 (S): HA 5.800 5.800 4.632 1.168 RESID 76 (S): CA 56.340 56.340 58.403 -2.063 RESID 76 (S): CB 66.180 66.180 65.212 0.968 RESID 76 (S): H 8.760 8.760 8.578 0.182 RESID 77 (V): N 124.740 124.740 125.478 -0.738 RESID 77 (V): HA 4.760 4.760 4.141 0.619 RESID 77 (V): CA 61.190 61.190 61.397 -0.207 RESID 77 (V): CB 33.270 33.270 31.327 1.943 RESID 77 (V): H 9.420 9.420 8.451 0.969 RESID 78 (I): N 126.300 126.300 129.266 -2.966 RESID 78 (I): HA 4.710 4.710 4.154 0.556 RESID 78 (I): CA 61.160 61.160 60.925 0.235 RESID 78 (I): CB 41.050 41.050 38.770 2.280 RESID 78 (I): H 9.370 9.370 8.157 1.213 RESID 79 (T): N 122.350 122.350 123.465 -1.115 RESID 79 (T): HA 4.280 4.280 4.545 -0.265 RESID 79 (T): CA 64.260 64.260 61.854 2.406 RESID 79 (T): CB 69.130 69.130 69.444 -0.314 RESID 79 (T): H 8.550 8.550 8.476 0.074 RESID 80 (L): N 128.900 128.900 129.754 -0.854 RESID 80 (L): HA 4.730 4.730 4.695 0.035 RESID 80 (L): CA 54.060 54.060 54.283 -0.223 RESID 80 (L): CB 41.470 41.470 44.007 -2.537 RESID 80 (L): H 8.660 8.660 8.796 -0.136 RESID 81 (I): N 121.640 121.640 119.030 2.610 RESID 81 (I): HA 4.870 4.870 4.376 0.494 RESID 81 (I): CA 59.300 59.300 59.892 -0.592 RESID 81 (I): CB 40.510 40.510 41.266 -0.756 RESID 81 (I): H 8.350 8.350 8.194 0.156 RESID 82 (N): N 123.240 123.240 124.691 -1.451 RESID 82 (N): HA 4.640 4.640 4.464 0.176 RESID 82 (N): CA 53.450 53.450 55.130 -1.680 RESID 82 (N): CB 38.940 38.940 38.828 0.112 RESID 82 (N): H 8.820 8.820 8.837 -0.017 RESID 83 (G): N 112.680 112.680 110.033 2.647 RESID 83 (G): CA 45.420 45.420 45.655 -0.235 RESID 83 (G): H 8.630 8.630 8.161 0.469 RESID 84 (G): N 108.560 108.560 110.869 -2.309 RESID 84 (G): CA 45.190 45.190 45.193 -0.003 RESID 84 (G): H 8.280 8.280 8.504 -0.224 RESID 85 (E): N 120.690 120.690 122.470 -1.780 RESID 85 (E): HA 4.320 4.320 4.532 -0.212 RESID 85 (E): CA 56.480 56.480 55.682 0.798 RESID 85 (E): CB 30.480 30.480 31.647 -1.167 RESID 85 (E): H 8.460 8.460 8.534 -0.074 RESID 86 (S): N 116.860 116.860 119.992 -3.132 RESID 86 (S): HA 4.430 4.430 4.409 0.021 RESID 86 (S): CA 57.920 57.920 58.288 -0.368 RESID 86 (S): CB 63.720 63.720 63.747 -0.027 RESID 86 (S): H 8.350 8.350 8.515 -0.165 RESID 87 (A): N 126.890 126.890 121.651 5.239 RESID 87 (A): HA 4.580 4.580 4.197 0.383 RESID 87 (A): CA 50.450 50.450 51.856 -1.406 RESID 87 (A): CB 18.110 18.110 16.974 1.136 RESID 87 (A): H 8.240 8.240 8.525 -0.285 RESID 88 (P): HA 4.470 4.470 4.492 -0.022 RESID 88 (P): CA 62.960 62.960 62.495 0.465 RESID 88 (P): CB 31.460 31.460 32.204 -0.744 RESID 89 (T): N 114.280 114.280 118.829 -4.549 RESID 89 (T): HA 4.340 4.340 4.551 -0.211 RESID 89 (T): CA 62.320 62.320 62.782 -0.462 RESID 89 (T): CB 69.530 69.530 69.252 0.278 RESID 89 (T): H 8.270 8.270 8.370 -0.100 RESID 90 (T): N 116.290 116.290 118.174 -1.884 RESID 90 (T): HA 4.330 4.330 4.478 -0.148 RESID 90 (T): CA 61.890 61.890 61.561 0.329 RESID 90 (T): CB 69.500 69.500 69.940 -0.440 RESID 90 (T): H 8.090 8.090 8.275 -0.185 RESID 91 (L): N 124.660 124.660 125.544 -0.884 RESID 91 (L): HA 4.410 4.410 4.495 -0.085 RESID 91 (L): CA 55.590 55.590 55.034 0.556 RESID 91 (L): CB 41.600 41.600 42.613 -1.013 RESID 91 (L): H 8.290 8.290 8.328 -0.038 RESID 92 (T): N 115.030 115.030 114.277 0.753 RESID 92 (T): HA 4.300 4.300 4.300 0.000 RESID 92 (T): CA 61.890 61.890 61.521 0.369 RESID 92 (T): CB 69.500 69.500 69.707 -0.207 RESID 92 (T): H 8.100 8.100 8.069 0.031 RESID 93 (Q): N 123.200 123.200 121.251 1.949 RESID 93 (Q): HA 4.350 4.350 4.171 0.179 RESID 93 (Q): CA 55.720 55.720 56.806 -1.086 RESID 93 (Q): CB 29.050 29.050 28.851 0.199 RESID 93 (Q): H 8.380 8.380 8.432 -0.052 RESID 94 (Q): N 122.720 122.720 125.336 -2.616 RESID 94 (Q): HA 4.400 4.400 4.149 0.251 RESID 94 (Q): CA 55.780 55.780 57.326 -1.546 RESID 94 (Q): CB 29.100 29.100 28.937 0.163 RESID 94 (Q): H 8.480 8.480 8.701 -0.221 N HA C CA CB H RESID 5 (E): 0.238 0.076 ----- -1.176 1.433 0.336 RESID 6 (V): -2.073 -0.485 ----- -2.724 -5.285 0.026 RESID 9 (L): -3.585 -0.377 ----- -0.123 -0.663 -0.741 RESID 11 (D): ----- 0.052 ----- 0.064 -3.511 ----- RESID 12 (L): 1.705 0.358 ----- -0.892 0.749 -0.925 RESID 13 (S): 0.372 -0.527 ----- -0.243 -0.401 0.792 RESID 14 (F): 0.137 0.642 ----- -0.060 -1.631 -0.399 RESID 15 (V): 0.816 0.085 ----- -1.591 1.708 0.609 RESID 16 (D): -1.333 -0.086 ----- -1.064 -0.578 -0.323 RESID 17 (I): -0.663 0.194 ----- -0.046 -0.910 0.171 RESID 18 (T): -0.190 0.271 ----- -0.992 0.257 0.892 RESID 19 (D): -4.592 -0.193 ----- -0.769 -0.406 0.073 RESID 20 (S): -5.021 -0.105 ----- 0.217 1.890 0.201 RESID 21 (S): 1.503 -0.375 ----- -0.901 -0.160 -0.034 RESID 22 (I): -1.919 -0.547 ----- 1.207 0.219 -0.019 RESID 23 (G): 1.335 ----- ----- 0.004 ----- -0.455 RESID 24 (L): -2.126 0.579 ----- -1.595 0.354 0.958 RESID 25 (R): -4.170 0.470 ----- -0.898 -0.607 0.619 RESID 26 (W): -1.296 -0.180 ----- 0.709 0.445 0.578 RESID 27 (T): 2.599 0.057 ----- 0.975 -0.520 1.503 RESID 28 (P): ----- 0.029 ----- 0.022 -0.331 ----- RESID 29 (L): 1.585 0.026 ----- -0.708 0.840 0.297 RESID 30 (N): -1.062 0.285 ----- -1.923 -0.303 -0.266 RESID 31 (S): -0.854 0.081 ----- -1.911 0.076 -0.309 RESID 32 (S): ----- 0.141 ----- -0.455 -0.175 ----- RESID 33 (T): -4.176 0.090 ----- 0.244 0.245 -0.176 RESID 34 (I): -5.856 0.029 ----- 1.602 2.019 -0.456 RESID 35 (I): 5.058 -0.173 ----- 2.981 -2.511 1.478 RESID 36 (G): ----- ----- ----- -0.181 ----- ----- RESID 37 (Y): -3.629 0.455 ----- 0.373 -2.586 -1.020 RESID 38 (R): ----- 0.320 ----- -0.196 -1.960 ----- RESID 39 (I): 5.448 0.562 ----- 0.077 2.374 0.960 RESID 40 (T): -2.540 0.635 ----- -1.123 0.754 0.787 RESID 41 (V): ----- 0.479 ----- 1.112 -1.355 0.310 RESID 42 (V): 0.949 0.302 ----- 0.129 -0.448 -0.124 RESID 43 (A): 2.918 0.681 ----- 1.594 -1.051 0.966 RESID 44 (A): 0.549 -0.115 ----- 0.303 -1.179 0.359 RESID 45 (G): ----- ----- ----- 0.089 ----- 0.867 RESID 46 (E): 0.109 0.047 ----- 0.251 0.661 0.640 RESID 47 (G): -3.587 ----- ----- -0.081 ----- -0.292 RESID 48 (I): -1.463 0.202 ----- 0.863 -0.433 -0.167 RESID 49 (P): ----- -0.056 ----- 1.499 -0.847 ----- RESID 50 (I): 2.240 0.116 ----- 2.157 -0.877 0.698 RESID 51 (F): ----- 0.431 ----- -0.543 2.264 ----- RESID 52 (E): ----- 1.079 ----- -0.614 0.670 ----- RESID 53 (D): 1.911 0.198 ----- 0.324 0.085 1.114 RESID 54 (F): 3.352 0.087 ----- -0.064 0.796 0.162 RESID 55 (V): 2.163 -0.215 ----- -0.622 -0.909 -0.225 RESID 56 (D): -1.787 -0.042 ----- -0.002 1.151 -0.322 RESID 57 (S): 1.516 -0.268 ----- -0.658 -0.749 -0.513 RESID 58 (S): 2.204 0.085 ----- -0.098 0.539 0.949 RESID 59 (V): -1.023 -0.130 ----- 1.385 0.331 -0.004 RESID 60 (G): -2.230 ----- ----- -1.062 ----- -1.714 RESID 61 (Y): 0.309 0.464 ----- 0.018 0.724 -1.168 RESID 62 (Y): 1.979 0.129 ----- 1.164 0.372 0.646 RESID 63 (T): 3.526 -0.008 ----- 1.308 -0.734 0.433 RESID 64 (V): 3.353 -0.968 ----- 1.803 -1.399 0.558 RESID 65 (T): 0.854 -0.567 ----- -0.668 -0.384 -0.915 RESID 66 (G): -4.397 ----- ----- 0.910 ----- -0.074 RESID 67 (L): -1.836 0.268 ----- 0.583 0.255 0.265 RESID 68 (E): -4.422 0.683 ----- -2.742 2.092 0.559 RESID 69 (P): ----- 0.028 ----- -0.366 -0.684 ----- RESID 70 (G): -3.076 ----- ----- 0.386 ----- -0.301 RESID 71 (I): -0.296 -0.193 ----- -1.275 -0.221 -0.049 RESID 72 (D): -1.583 0.266 ----- 0.663 -0.142 -0.339 RESID 73 (Y): -2.811 0.316 ----- -0.356 0.084 0.922 RESID 74 (D): -2.005 0.338 ----- -0.208 0.594 0.491 RESID 75 (I): 4.506 0.744 ----- -0.004 0.424 0.485 RESID 76 (S): 4.433 1.168 ----- -2.063 0.968 0.182 RESID 77 (V): -0.738 0.619 ----- -0.207 1.943 0.969 RESID 78 (I): -2.966 0.556 ----- 0.235 2.280 1.213 RESID 79 (T): -1.115 -0.265 ----- 2.406 -0.314 0.074 RESID 80 (L): -0.854 0.035 ----- -0.223 -2.537 -0.136 RESID 81 (I): 2.610 0.494 ----- -0.592 -0.756 0.156 RESID 82 (N): -1.451 0.176 ----- -1.680 0.112 -0.017 RESID 83 (G): 2.647 ----- ----- -0.235 ----- 0.469 RESID 84 (G): -2.309 ----- ----- -0.003 ----- -0.224 RESID 85 (E): -1.780 -0.212 ----- 0.798 -1.167 -0.074 RESID 86 (S): -3.132 0.021 ----- -0.368 -0.027 -0.165 RESID 87 (A): 5.239 0.383 ----- -1.406 1.136 -0.285 RESID 88 (P): ----- -0.022 ----- 0.465 -0.744 ----- RESID 89 (T): -4.549 -0.211 ----- -0.462 0.278 -0.100 RESID 90 (T): -1.884 -0.148 ----- 0.329 -0.440 -0.185 RESID 91 (L): -0.884 -0.085 ----- 0.556 -1.013 -0.038 RESID 92 (T): 0.753 0.000 ----- 0.369 -0.207 0.031 RESID 93 (Q): 1.949 0.179 ----- -1.086 0.199 -0.052 RESID 94 (Q): -2.616 0.251 ----- -1.546 0.163 -0.221 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 75 Average Difference: 0.387 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 94 Average Difference: -0.106 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 88 Average Difference: 0.104 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 79 Average Difference: 0.121 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 77 Average Difference: -0.142 +/- 0.606 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (S): HA 4.400 4.400 4.284 0.116 RESID 4 (S): CA 58.290 58.290 59.644 -1.354 RESID 4 (S): CB 63.790 63.790 63.622 0.168 RESID 5 (E): N 121.960 121.960 120.200 1.760 RESID 5 (E): HA 4.410 4.410 4.592 -0.182 RESID 5 (E): CA 55.610 55.610 55.948 -0.338 RESID 5 (E): CB 31.950 31.950 29.604 2.346 RESID 5 (E): H 8.450 8.450 8.372 0.078 RESID 6 (V): N 122.170 122.170 121.410 0.760 RESID 6 (V): HA 4.070 4.070 4.508 -0.438 RESID 6 (V): CA 56.380 56.380 58.818 -2.438 RESID 6 (V): CB 29.500 29.500 32.220 -2.720 RESID 6 (V): H 8.260 8.260 7.779 0.481 RESID 9 (L): N 123.830 123.830 120.397 3.433 RESID 9 (L): HA 4.490 4.490 4.856 -0.366 RESID 9 (L): CA 54.820 54.820 54.650 0.170 RESID 9 (L): CB 41.930 41.930 42.995 -1.065 RESID 9 (L): H 7.770 7.770 8.198 -0.428 RESID 11 (D): HA 4.730 4.730 4.653 0.077 RESID 11 (D): CA 53.060 53.060 53.028 0.032 RESID 11 (D): CB 38.110 38.110 41.100 -2.990 RESID 12 (L): N 122.730 122.730 120.753 1.977 RESID 12 (L): HA 4.660 4.660 4.304 0.356 RESID 12 (L): CA 55.130 55.130 55.932 -0.802 RESID 12 (L): CB 43.390 43.390 42.704 0.686 RESID 12 (L): H 7.420 7.420 8.331 -0.911 RESID 13 (S): N 120.760 120.760 119.719 1.041 RESID 13 (S): HA 4.270 4.270 4.656 -0.386 RESID 13 (S): CA 56.880 56.880 57.324 -0.444 RESID 13 (S): CB 65.890 65.890 66.033 -0.143 RESID 13 (S): H 9.020 9.020 8.067 0.953 RESID 14 (F): N 119.920 119.920 119.695 0.225 RESID 14 (F): HA 5.510 5.510 4.912 0.598 RESID 14 (F): CA 56.760 56.760 56.671 0.089 RESID 14 (F): CB 39.930 39.930 41.453 -1.523 RESID 14 (F): H 8.370 8.370 8.570 -0.200 RESID 15 (V): N 117.820 117.820 116.145 1.675 RESID 15 (V): HA 4.680 4.680 4.481 0.199 RESID 15 (V): CA 58.880 58.880 60.582 -1.702 RESID 15 (V): CB 36.900 36.900 35.014 1.886 RESID 15 (V): H 9.100 9.100 8.610 0.490 RESID 16 (D): N 116.850 116.850 118.215 -1.365 RESID 16 (D): HA 4.190 4.190 4.273 -0.083 RESID 16 (D): CA 54.550 54.550 55.531 -0.981 RESID 16 (D): CB 38.920 38.920 39.453 -0.533 RESID 16 (D): H 8.520 8.520 8.816 -0.296 RESID 17 (I): N 118.600 118.600 119.163 -0.563 RESID 17 (I): HA 4.150 4.150 3.895 0.255 RESID 17 (I): CA 63.190 63.190 62.983 0.207 RESID 17 (I): CB 37.770 37.770 38.382 -0.612 RESID 17 (I): H 8.150 8.150 7.948 0.202 RESID 18 (T): N 122.160 122.160 122.446 -0.286 RESID 18 (T): HA 4.910 4.910 4.604 0.306 RESID 18 (T): CA 60.570 60.570 61.449 -0.879 RESID 18 (T): CB 70.600 70.600 70.156 0.444 RESID 18 (T): H 8.740 8.740 7.956 0.784 RESID 19 (D): N 115.600 115.600 121.069 -5.469 RESID 19 (D): HA 4.480 4.480 4.555 -0.075 RESID 19 (D): CA 54.880 54.880 56.049 -1.169 RESID 19 (D): CB 40.430 40.430 40.644 -0.214 RESID 19 (D): H 8.450 8.450 8.378 0.072 RESID 20 (S): N 108.500 108.500 113.967 -5.467 RESID 20 (S): HA 4.620 4.620 4.639 -0.019 RESID 20 (S): CA 57.660 57.660 58.166 -0.506 RESID 20 (S): CB 66.090 66.090 64.125 1.965 RESID 20 (S): H 8.120 8.120 7.927 0.193 RESID 21 (S): N 116.590 116.590 116.203 0.387 RESID 21 (S): HA 5.230 5.230 5.102 0.128 RESID 21 (S): CA 56.730 56.730 57.846 -1.116 RESID 21 (S): CB 66.730 66.730 66.012 0.718 RESID 21 (S): H 7.530 7.530 7.731 -0.201 RESID 22 (I): N 113.850 113.850 117.969 -4.119 RESID 22 (I): HA 4.490 4.490 4.713 -0.223 RESID 22 (I): CA 60.320 60.320 58.867 1.453 RESID 22 (I): CB 42.650 42.650 41.672 0.978 RESID 22 (I): H 8.210 8.210 7.877 0.333 RESID 23 (G): N 112.950 112.950 112.661 0.289 RESID 23 (G): CA 44.110 44.110 43.959 0.151 RESID 23 (G): H 8.300 8.300 8.457 -0.157 RESID 24 (L): N 123.740 123.740 126.034 -2.294 RESID 24 (L): HA 4.820 4.820 4.217 0.603 RESID 24 (L): CA 53.930 53.930 55.627 -1.696 RESID 24 (L): CB 42.470 42.470 41.956 0.514 RESID 24 (L): H 8.820 8.820 7.893 0.927 RESID 25 (R): N 119.980 119.980 124.921 -4.941 RESID 25 (R): HA 4.890 4.890 4.948 -0.058 RESID 25 (R): CA 54.040 54.040 54.881 -0.841 RESID 25 (R): CB 33.850 33.850 34.502 -0.652 RESID 25 (R): H 8.570 8.570 8.059 0.511 RESID 26 (W): N 122.480 122.480 124.481 -2.001 RESID 26 (W): HA 4.840 4.840 5.068 -0.228 RESID 26 (W): CA 56.790 56.790 55.975 0.815 RESID 26 (W): CB 31.460 31.460 31.257 0.203 RESID 26 (W): H 7.960 7.960 8.575 -0.615 RESID 27 (T): N 119.820 119.820 118.161 1.659 RESID 27 (T): HA 4.750 4.750 4.617 0.133 RESID 27 (T): CA 60.690 60.690 59.988 0.702 RESID 27 (T): CB 68.460 68.460 68.546 -0.086 RESID 27 (T): H 9.780 9.780 8.578 1.202 RESID 28 (P): HA 4.470 4.470 4.555 -0.085 RESID 28 (P): CA 63.260 63.260 63.299 -0.039 RESID 28 (P): CB 31.980 31.980 32.307 -0.327 RESID 29 (L): N 124.220 124.220 121.597 2.623 RESID 29 (L): HA 4.490 4.490 4.525 -0.035 RESID 29 (L): CA 54.150 54.150 53.994 0.156 RESID 29 (L): CB 43.040 43.040 42.871 0.169 RESID 29 (L): H 8.570 8.570 8.376 0.194 RESID 30 (N): N 119.950 119.950 121.631 -1.681 RESID 30 (N): HA 4.700 4.700 4.453 0.247 RESID 30 (N): CA 53.570 53.570 55.548 -1.978 RESID 30 (N): CB 38.340 38.340 38.605 -0.265 RESID 30 (N): H 8.630 8.630 8.948 -0.318 RESID 31 (S): N 114.290 114.290 114.587 -0.297 RESID 31 (S): HA 4.560 4.560 4.556 0.004 RESID 31 (S): CA 57.500 57.500 58.854 -1.354 RESID 31 (S): CB 63.480 63.480 63.664 -0.185 RESID 31 (S): H 8.090 8.090 8.259 -0.169 RESID 32 (S): HA 4.560 4.560 4.414 0.146 RESID 32 (S): CA 58.140 58.140 58.763 -0.623 RESID 32 (S): CB 63.730 63.730 63.949 -0.219 RESID 33 (T): N 114.160 114.160 120.090 -5.930 RESID 33 (T): HA 4.300 4.300 4.220 0.080 RESID 33 (T): CA 63.620 63.620 63.286 0.334 RESID 33 (T): CB 69.530 69.530 69.436 0.094 RESID 33 (T): H 8.000 8.000 8.255 -0.255 RESID 34 (I): N 121.090 121.090 124.763 -3.673 RESID 34 (I): HA 4.300 4.300 4.243 0.057 RESID 34 (I): CA 61.920 61.920 59.509 2.411 RESID 34 (I): CB 38.080 38.080 35.794 2.286 RESID 34 (I): H 7.980 7.980 8.395 -0.415 RESID 35 (I): N 126.230 126.230 120.535 5.695 RESID 35 (I): HA 4.220 4.220 4.300 -0.080 RESID 35 (I): CA 61.720 61.720 59.434 2.287 RESID 35 (I): CB 38.790 38.790 41.307 -2.517 RESID 35 (I): H 8.810 8.810 7.523 1.287 RESID 36 (G): CA 45.520 45.520 45.498 0.022 RESID 37 (Y): N 120.400 120.400 123.199 -2.799 RESID 37 (Y): HA 5.070 5.070 4.885 0.185 RESID 37 (Y): CA 57.930 57.930 55.763 2.167 RESID 37 (Y): CB 38.950 38.950 40.612 -1.662 RESID 37 (Y): H 7.340 7.340 7.699 -0.359 RESID 38 (R): HA 5.150 5.150 4.897 0.253 RESID 38 (R): CA 54.450 54.450 54.278 0.172 RESID 38 (R): CB 31.530 31.530 32.988 -1.458 RESID 39 (I): N 129.570 129.570 125.193 4.377 RESID 39 (I): HA 5.060 5.060 4.458 0.602 RESID 39 (I): CA 60.030 60.030 60.329 -0.299 RESID 39 (I): CB 40.780 40.780 38.674 2.106 RESID 39 (I): H 9.040 9.040 8.499 0.541 RESID 40 (T): N 120.430 120.430 123.156 -2.726 RESID 40 (T): HA 5.210 5.210 4.604 0.606 RESID 40 (T): CA 61.130 61.130 61.918 -0.788 RESID 40 (T): CB 71.090 71.090 70.137 0.953 RESID 40 (T): H 8.880 8.880 8.079 0.801 RESID 41 (V): HA 5.030 5.030 4.571 0.459 RESID 41 (V): CA 61.280 61.280 59.535 1.746 RESID 41 (V): CB 33.800 33.800 34.297 -0.497 RESID 41 (V): H 8.820 8.820 8.511 0.309 RESID 42 (V): N 127.670 127.670 126.396 1.274 RESID 42 (V): HA 4.650 4.650 4.343 0.307 RESID 42 (V): CA 60.320 60.320 60.281 0.039 RESID 42 (V): CB 35.800 35.800 36.092 -0.292 RESID 42 (V): H 9.100 9.100 9.312 -0.212 RESID 43 (A): N 131.340 131.340 128.711 2.629 RESID 43 (A): HA 4.410 4.410 3.985 0.425 RESID 43 (A): CA 52.420 52.420 50.910 1.510 RESID 43 (A): CB 18.750 18.750 19.633 -0.883 RESID 43 (A): H 9.420 9.420 8.547 0.873 RESID 44 (A): N 126.040 126.040 126.308 -0.268 RESID 44 (A): HA 4.120 4.120 4.363 -0.243 RESID 44 (A): CA 53.790 53.790 52.892 0.898 RESID 44 (A): CB 18.680 18.680 19.434 -0.754 RESID 44 (A): H 8.260 8.260 8.133 0.127 RESID 45 (G): CA 45.620 45.620 44.467 1.153 RESID 45 (G): H 8.700 8.700 7.958 0.742 RESID 46 (E): N 119.650 119.650 119.536 0.114 RESID 46 (E): HA 4.470 4.470 4.517 -0.047 RESID 46 (E): CA 55.870 55.870 55.334 0.535 RESID 46 (E): CB 30.520 30.520 32.069 -1.550 RESID 46 (E): H 8.110 8.110 7.197 0.913 RESID 47 (G): N 107.160 107.160 108.858 -1.698 RESID 47 (G): CA 45.910 45.910 45.788 0.122 RESID 47 (G): H 8.400 8.400 8.645 -0.245 RESID 48 (I): N 120.010 120.010 120.802 -0.792 RESID 48 (I): HA 4.620 4.620 4.376 0.244 RESID 48 (I): CA 58.500 58.500 57.876 0.624 RESID 48 (I): CB 39.400 39.400 41.317 -1.917 RESID 48 (I): H 7.440 7.440 7.455 -0.015 RESID 49 (P): HA 4.530 4.530 4.576 -0.046 RESID 49 (P): CA 63.590 63.590 62.194 1.396 RESID 49 (P): CB 31.880 31.880 32.264 -0.385 RESID 50 (I): N 122.120 122.120 120.229 1.891 RESID 50 (I): HA 4.150 4.150 4.050 0.100 RESID 50 (I): CA 63.310 63.310 61.573 1.737 RESID 50 (I): CB 38.020 38.020 38.688 -0.668 RESID 50 (I): H 8.720 8.720 8.173 0.547 RESID 51 (F): HA 4.770 4.770 4.525 0.245 RESID 51 (F): CA 57.900 57.900 58.186 -0.286 RESID 51 (F): CB 41.870 41.870 39.466 2.404 RESID 52 (E): HA 5.350 5.350 4.233 1.117 RESID 52 (E): CA 55.140 55.140 56.165 -1.025 RESID 52 (E): CB 32.030 32.030 30.450 1.580 RESID 53 (D): N 122.750 122.750 118.523 4.227 RESID 53 (D): HA 5.000 5.000 4.804 0.196 RESID 53 (D): CA 52.950 52.950 53.122 -0.172 RESID 53 (D): CB 44.770 44.770 44.318 0.452 RESID 53 (D): H 8.850 8.850 7.711 1.139 RESID 54 (F): N 121.100 121.100 120.674 0.426 RESID 54 (F): HA 5.380 5.380 5.361 0.019 RESID 54 (F): CA 56.180 56.180 56.658 -0.478 RESID 54 (F): CB 42.110 42.110 40.927 1.183 RESID 54 (F): H 8.770 8.770 8.628 0.142 RESID 55 (V): N 125.760 125.760 123.878 1.882 RESID 55 (V): HA 4.320 4.320 4.385 -0.065 RESID 55 (V): CA 59.140 59.140 59.520 -0.381 RESID 55 (V): CB 34.940 34.940 35.841 -0.901 RESID 55 (V): H 8.290 8.290 8.217 0.073 RESID 56 (D): N 127.100 127.100 127.032 0.068 RESID 56 (D): HA 4.560 4.560 4.444 0.116 RESID 56 (D): CA 54.980 54.980 54.946 0.034 RESID 56 (D): CB 42.730 42.730 41.658 1.072 RESID 56 (D): H 8.460 8.460 8.585 -0.125 RESID 57 (S): N 119.630 119.630 117.029 2.601 RESID 57 (S): HA 4.330 4.330 3.946 0.384 RESID 57 (S): CA 60.630 60.630 60.483 0.147 RESID 57 (S): CB 62.680 62.680 63.202 -0.522 RESID 57 (S): H 8.260 8.260 8.456 -0.196 RESID 58 (S): N 117.030 117.030 115.529 1.501 RESID 58 (S): HA 4.400 4.400 4.248 0.152 RESID 58 (S): CA 60.430 60.430 60.207 0.223 RESID 58 (S): CB 63.700 63.700 63.070 0.630 RESID 58 (S): H 9.080 9.080 8.027 1.053 RESID 59 (V): N 119.350 119.350 121.828 -2.478 RESID 59 (V): HA 3.790 3.790 3.766 0.024 RESID 59 (V): CA 65.670 65.670 61.972 3.698 RESID 59 (V): CB 32.400 32.400 30.141 2.259 RESID 59 (V): H 7.570 7.570 7.233 0.337 RESID 60 (G): N 104.070 104.070 116.362 -12.292 RESID 60 (G): CA 44.430 44.430 45.287 -0.857 RESID 60 (G): H 6.120 6.120 8.420 -2.300 RESID 61 (Y): N 117.690 117.690 113.253 4.437 RESID 61 (Y): HA 5.030 5.030 4.937 0.093 RESID 61 (Y): CA 56.320 56.320 55.069 1.251 RESID 61 (Y): CB 41.700 41.700 40.092 1.608 RESID 61 (Y): H 6.080 6.080 7.106 -1.026 RESID 62 (Y): N 126.650 126.650 121.037 5.613 RESID 62 (Y): HA 4.440 4.440 4.807 -0.367 RESID 62 (Y): CA 58.560 58.560 57.917 0.643 RESID 62 (Y): CB 43.550 43.550 43.169 0.381 RESID 62 (Y): H 8.440 8.440 8.933 -0.493 RESID 63 (T): N 122.160 122.160 119.618 2.542 RESID 63 (T): HA 4.780 4.780 4.665 0.115 RESID 63 (T): CA 61.610 61.610 60.874 0.736 RESID 63 (T): CB 69.810 69.810 69.850 -0.040 RESID 63 (T): H 7.380 7.380 7.332 0.048 RESID 64 (V): N 127.940 127.940 124.544 3.396 RESID 64 (V): HA 3.660 3.660 4.658 -0.998 RESID 64 (V): CA 61.840 61.840 60.964 0.876 RESID 64 (V): CB 31.840 31.840 32.318 -0.478 RESID 64 (V): H 8.860 8.860 8.210 0.650 RESID 65 (T): N 116.150 116.150 116.450 -0.300 RESID 65 (T): HA 4.640 4.640 5.028 -0.388 RESID 65 (T): CA 59.470 59.470 59.697 -0.227 RESID 65 (T): CB 71.160 71.160 70.964 0.196 RESID 65 (T): H 7.290 7.290 8.149 -0.859 RESID 66 (G): N 105.560 105.560 108.592 -3.032 RESID 66 (G): CA 45.860 45.860 44.866 0.994 RESID 66 (G): H 8.450 8.450 8.341 0.109 RESID 67 (L): N 119.080 119.080 120.995 -1.915 RESID 67 (L): HA 4.180 4.180 3.899 0.281 RESID 67 (L): CA 53.380 53.380 52.670 0.710 RESID 67 (L): CB 41.630 41.630 40.858 0.772 RESID 67 (L): H 7.850 7.850 7.617 0.233 RESID 68 (E): N 120.030 120.030 123.766 -3.736 RESID 68 (E): HA 4.920 4.920 4.311 0.609 RESID 68 (E): CA 52.510 52.510 55.410 -2.900 RESID 68 (E): CB 31.040 31.040 29.153 1.887 RESID 68 (E): H 8.500 8.500 8.385 0.115 RESID 69 (P): HA 4.470 4.470 4.447 0.023 RESID 69 (P): CA 62.740 62.740 63.222 -0.482 RESID 69 (P): CB 31.410 31.410 32.077 -0.667 RESID 70 (G): N 106.940 106.940 109.136 -2.196 RESID 70 (G): CA 45.830 45.830 45.624 0.206 RESID 70 (G): H 8.500 8.500 8.833 -0.333 RESID 71 (I): N 120.080 120.080 121.772 -1.692 RESID 71 (I): HA 4.080 4.080 4.168 -0.088 RESID 71 (I): CA 58.710 58.710 60.141 -1.431 RESID 71 (I): CB 40.410 40.410 39.501 0.909 RESID 71 (I): H 7.510 7.510 7.460 0.050 RESID 72 (D): N 124.920 124.920 127.626 -2.706 RESID 72 (D): HA 4.930 4.930 4.606 0.324 RESID 72 (D): CA 54.260 54.260 53.721 0.539 RESID 72 (D): CB 41.120 41.120 41.515 -0.395 RESID 72 (D): H 8.190 8.190 8.507 -0.317 RESID 73 (Y): N 122.440 122.440 124.826 -2.386 RESID 73 (Y): HA 5.070 5.070 4.799 0.271 RESID 73 (Y): CA 57.390 57.390 57.645 -0.256 RESID 73 (Y): CB 40.550 40.550 40.763 -0.213 RESID 73 (Y): H 9.310 9.310 8.487 0.823 RESID 74 (D): N 122.980 122.980 124.936 -1.956 RESID 74 (D): HA 5.220 5.220 4.905 0.315 RESID 74 (D): CA 53.900 53.900 54.130 -0.230 RESID 74 (D): CB 42.120 42.120 41.439 0.681 RESID 74 (D): H 9.290 9.290 8.894 0.396 RESID 75 (I): N 124.270 124.270 120.092 4.178 RESID 75 (I): HA 5.470 5.470 4.943 0.527 RESID 75 (I): CA 58.400 58.400 58.316 0.084 RESID 75 (I): CB 40.900 40.900 40.582 0.318 RESID 75 (I): H 8.810 8.810 8.301 0.509 RESID 76 (S): N 121.300 121.300 116.284 5.016 RESID 76 (S): HA 5.800 5.800 4.726 1.074 RESID 76 (S): CA 56.340 56.340 57.726 -1.386 RESID 76 (S): CB 66.180 66.180 64.826 1.353 RESID 76 (S): H 8.760 8.760 8.636 0.124 RESID 77 (V): N 124.740 124.740 124.541 0.199 RESID 77 (V): HA 4.760 4.760 4.213 0.547 RESID 77 (V): CA 61.190 61.190 61.874 -0.684 RESID 77 (V): CB 33.270 33.270 32.364 0.906 RESID 77 (V): H 9.420 9.420 8.434 0.986 RESID 78 (I): N 126.300 126.300 128.721 -2.421 RESID 78 (I): HA 4.710 4.710 4.225 0.485 RESID 78 (I): CA 61.160 61.160 60.341 0.819 RESID 78 (I): CB 41.050 41.050 39.201 1.849 RESID 78 (I): H 9.370 9.370 8.349 1.021 RESID 79 (T): N 122.350 122.350 122.926 -0.576 RESID 79 (T): HA 4.280 4.280 4.160 0.120 RESID 79 (T): CA 64.260 64.260 61.563 2.697 RESID 79 (T): CB 69.130 69.130 69.439 -0.309 RESID 79 (T): H 8.550 8.550 8.346 0.204 RESID 80 (L): N 128.900 128.900 130.050 -1.150 RESID 80 (L): HA 4.730 4.730 4.644 0.086 RESID 80 (L): CA 54.060 54.060 54.573 -0.513 RESID 80 (L): CB 41.470 41.470 44.374 -2.904 RESID 80 (L): H 8.660 8.660 8.297 0.363 RESID 81 (I): N 121.640 121.640 121.141 0.499 RESID 81 (I): HA 4.870 4.870 4.557 0.313 RESID 81 (I): CA 59.300 59.300 60.075 -0.775 RESID 81 (I): CB 40.510 40.510 41.511 -1.001 RESID 81 (I): H 8.350 8.350 7.922 0.428 RESID 82 (N): N 123.240 123.240 121.255 1.985 RESID 82 (N): HA 4.640 4.640 4.594 0.046 RESID 82 (N): CA 53.450 53.450 54.311 -0.861 RESID 82 (N): CB 38.940 38.940 39.310 -0.370 RESID 82 (N): H 8.820 8.820 8.720 0.100 RESID 83 (G): N 112.680 112.680 108.593 4.087 RESID 83 (G): CA 45.420 45.420 44.691 0.729 RESID 83 (G): H 8.630 8.630 8.434 0.196 RESID 84 (G): N 108.560 108.560 109.770 -1.210 RESID 84 (G): CA 45.190 45.190 44.708 0.482 RESID 84 (G): H 8.280 8.280 8.424 -0.144 RESID 85 (E): N 120.690 120.690 120.789 -0.099 RESID 85 (E): HA 4.320 4.320 4.227 0.093 RESID 85 (E): CA 56.480 56.480 56.997 -0.517 RESID 85 (E): CB 30.480 30.480 30.137 0.343 RESID 85 (E): H 8.460 8.460 8.415 0.045 RESID 86 (S): N 116.860 116.860 118.108 -1.248 RESID 86 (S): HA 4.430 4.430 4.358 0.072 RESID 86 (S): CA 57.920 57.920 59.469 -1.549 RESID 86 (S): CB 63.720 63.720 63.544 0.177 RESID 86 (S): H 8.350 8.350 8.373 -0.023 RESID 87 (A): N 126.890 126.890 127.700 -0.810 RESID 87 (A): HA 4.580 4.580 4.336 0.244 RESID 87 (A): CA 50.450 50.450 52.652 -2.202 RESID 87 (A): CB 18.110 18.110 17.668 0.442 RESID 87 (A): H 8.240 8.240 8.485 -0.245 RESID 88 (P): HA 4.470 4.470 4.297 0.173 RESID 88 (P): CA 62.960 62.960 63.921 -0.961 RESID 88 (P): CB 31.460 31.460 31.818 -0.358 RESID 89 (T): N 114.280 114.280 113.639 0.641 RESID 89 (T): HA 4.340 4.340 4.564 -0.224 RESID 89 (T): CA 62.320 62.320 61.807 0.513 RESID 89 (T): CB 69.530 69.530 70.168 -0.638 RESID 89 (T): H 8.270 8.270 7.643 0.627 RESID 90 (T): N 116.290 116.290 116.392 -0.102 RESID 90 (T): HA 4.330 4.330 4.522 -0.192 RESID 90 (T): CA 61.890 61.890 60.980 0.910 RESID 90 (T): CB 69.500 69.500 70.344 -0.844 RESID 90 (T): H 8.090 8.090 8.114 -0.024 RESID 91 (L): N 124.660 124.660 123.406 1.254 RESID 91 (L): HA 4.410 4.410 4.635 -0.225 RESID 91 (L): CA 55.590 55.590 54.685 0.904 RESID 91 (L): CB 41.600 41.600 42.332 -0.732 RESID 91 (L): H 8.290 8.290 8.455 -0.165 RESID 92 (T): N 115.030 115.030 116.905 -1.875 RESID 92 (T): HA 4.300 4.300 4.454 -0.154 RESID 92 (T): CA 61.890 61.890 61.292 0.598 RESID 92 (T): CB 69.500 69.500 69.868 -0.368 RESID 92 (T): H 8.100 8.100 8.338 -0.238 RESID 93 (Q): N 123.200 123.200 121.433 1.767 RESID 93 (Q): HA 4.350 4.350 4.319 0.031 RESID 93 (Q): CA 55.720 55.720 56.322 -0.602 RESID 93 (Q): CB 29.050 29.050 29.254 -0.204 RESID 93 (Q): H 8.380 8.380 8.436 -0.056 RESID 94 (Q): N 122.720 122.720 119.464 3.256 RESID 94 (Q): HA 4.400 4.400 3.994 0.406 RESID 94 (Q): CA 55.780 55.780 57.088 -1.308 RESID 94 (Q): CB 29.100 29.100 27.796 1.304 RESID 94 (Q): H 8.480 8.480 8.607 -0.127 N HA C CA CB H RESID 5 (E): 1.760 -0.182 ----- -0.338 2.346 0.078 RESID 6 (V): 0.760 -0.438 ----- -2.438 -2.720 0.481 RESID 9 (L): 3.433 -0.366 ----- 0.170 -1.065 -0.428 RESID 11 (D): ----- 0.077 ----- 0.032 -2.990 ----- RESID 12 (L): 1.977 0.356 ----- -0.802 0.686 -0.911 RESID 13 (S): 1.041 -0.386 ----- -0.444 -0.143 0.953 RESID 14 (F): 0.225 0.598 ----- 0.089 -1.523 -0.200 RESID 15 (V): 1.675 0.199 ----- -1.702 1.886 0.490 RESID 16 (D): -1.365 -0.083 ----- -0.981 -0.533 -0.296 RESID 17 (I): -0.563 0.255 ----- 0.207 -0.612 0.202 RESID 18 (T): -0.286 0.306 ----- -0.879 0.444 0.784 RESID 19 (D): -5.469 -0.075 ----- -1.169 -0.214 0.072 RESID 20 (S): -5.467 -0.019 ----- -0.506 1.965 0.193 RESID 21 (S): 0.387 0.128 ----- -1.116 0.718 -0.201 RESID 22 (I): -4.119 -0.223 ----- 1.453 0.978 0.333 RESID 23 (G): 0.289 ----- ----- 0.151 ----- -0.157 RESID 24 (L): -2.294 0.603 ----- -1.696 0.514 0.927 RESID 25 (R): -4.941 -0.058 ----- -0.841 -0.652 0.511 RESID 26 (W): -2.001 -0.228 ----- 0.815 0.203 -0.615 RESID 27 (T): 1.659 0.133 ----- 0.702 -0.086 1.202 RESID 28 (P): ----- -0.085 ----- -0.039 -0.327 ----- RESID 29 (L): 2.623 -0.035 ----- 0.156 0.169 0.194 RESID 30 (N): -1.681 0.247 ----- -1.978 -0.265 -0.318 RESID 31 (S): -0.297 0.004 ----- -1.354 -0.185 -0.169 RESID 32 (S): ----- 0.146 ----- -0.623 -0.219 ----- RESID 33 (T): -5.930 0.080 ----- 0.334 0.094 -0.255 RESID 34 (I): -3.673 0.057 ----- 2.411 2.286 -0.415 RESID 35 (I): 5.695 -0.080 ----- 2.287 -2.517 1.287 RESID 36 (G): ----- ----- ----- 0.022 ----- ----- RESID 37 (Y): -2.799 0.185 ----- 2.167 -1.662 -0.359 RESID 38 (R): ----- 0.253 ----- 0.172 -1.458 ----- RESID 39 (I): 4.377 0.602 ----- -0.299 2.106 0.541 RESID 40 (T): -2.726 0.606 ----- -0.788 0.953 0.801 RESID 41 (V): ----- 0.459 ----- 1.746 -0.497 0.309 RESID 42 (V): 1.274 0.307 ----- 0.039 -0.292 -0.212 RESID 43 (A): 2.629 0.425 ----- 1.510 -0.883 0.873 RESID 44 (A): -0.268 -0.243 ----- 0.898 -0.754 0.127 RESID 45 (G): ----- ----- ----- 1.153 ----- 0.742 RESID 46 (E): 0.114 -0.047 ----- 0.535 -1.550 0.913 RESID 47 (G): -1.698 ----- ----- 0.122 ----- -0.245 RESID 48 (I): -0.792 0.244 ----- 0.624 -1.917 -0.015 RESID 49 (P): ----- -0.046 ----- 1.396 -0.385 ----- RESID 50 (I): 1.891 0.100 ----- 1.737 -0.668 0.547 RESID 51 (F): ----- 0.245 ----- -0.286 2.404 ----- RESID 52 (E): ----- 1.117 ----- -1.025 1.580 ----- RESID 53 (D): 4.227 0.196 ----- -0.172 0.452 1.139 RESID 54 (F): 0.426 0.019 ----- -0.478 1.183 0.142 RESID 55 (V): 1.882 -0.065 ----- -0.381 -0.901 0.073 RESID 56 (D): 0.068 0.116 ----- 0.034 1.072 -0.125 RESID 57 (S): 2.601 0.384 ----- 0.147 -0.522 -0.196 RESID 58 (S): 1.501 0.152 ----- 0.223 0.630 1.053 RESID 59 (V): -2.478 0.024 ----- 3.698 2.259 0.337 RESID 60 (G): -12.292 ----- ----- -0.857 ----- -2.300 RESID 61 (Y): 4.437 0.093 ----- 1.251 1.608 -1.026 RESID 62 (Y): 5.613 -0.367 ----- 0.643 0.381 -0.493 RESID 63 (T): 2.542 0.115 ----- 0.736 -0.040 0.048 RESID 64 (V): 3.396 -0.998 ----- 0.876 -0.478 0.650 RESID 65 (T): -0.300 -0.388 ----- -0.227 0.196 -0.859 RESID 66 (G): -3.032 ----- ----- 0.994 ----- 0.109 RESID 67 (L): -1.915 0.281 ----- 0.710 0.772 0.233 RESID 68 (E): -3.736 0.609 ----- -2.900 1.887 0.115 RESID 69 (P): ----- 0.023 ----- -0.482 -0.667 ----- RESID 70 (G): -2.196 ----- ----- 0.206 ----- -0.333 RESID 71 (I): -1.692 -0.088 ----- -1.431 0.909 0.050 RESID 72 (D): -2.706 0.324 ----- 0.539 -0.395 -0.317 RESID 73 (Y): -2.386 0.271 ----- -0.256 -0.213 0.823 RESID 74 (D): -1.956 0.315 ----- -0.230 0.681 0.396 RESID 75 (I): 4.178 0.527 ----- 0.084 0.318 0.509 RESID 76 (S): 5.016 1.074 ----- -1.386 1.353 0.124 RESID 77 (V): 0.199 0.547 ----- -0.684 0.906 0.986 RESID 78 (I): -2.421 0.485 ----- 0.819 1.849 1.021 RESID 79 (T): -0.576 0.120 ----- 2.697 -0.309 0.204 RESID 80 (L): -1.150 0.086 ----- -0.513 -2.904 0.363 RESID 81 (I): 0.499 0.313 ----- -0.775 -1.001 0.428 RESID 82 (N): 1.985 0.046 ----- -0.861 -0.370 0.100 RESID 83 (G): 4.087 ----- ----- 0.729 ----- 0.196 RESID 84 (G): -1.210 ----- ----- 0.482 ----- -0.144 RESID 85 (E): -0.099 0.093 ----- -0.517 0.343 0.045 RESID 86 (S): -1.248 0.072 ----- -1.549 0.177 -0.023 RESID 87 (A): -0.810 0.244 ----- -2.202 0.442 -0.245 RESID 88 (P): ----- 0.173 ----- -0.961 -0.358 ----- RESID 89 (T): 0.641 -0.224 ----- 0.513 -0.638 0.627 RESID 90 (T): -0.102 -0.192 ----- 0.910 -0.844 -0.024 RESID 91 (L): 1.254 -0.225 ----- 0.904 -0.732 -0.165 RESID 92 (T): -1.875 -0.154 ----- 0.598 -0.368 -0.238 RESID 93 (Q): 1.767 0.031 ----- -0.602 -0.204 -0.056 RESID 94 (Q): 3.256 0.406 ----- -1.308 1.304 -0.127 DATA CS_STAT_INFO N RMS: 3.017 ppm Count: 75 Average Difference: 0.122 +/- 3.034 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 94 Average Difference: -0.105 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 88 Average Difference: 0.008 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 79 Average Difference: -0.040 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 77 Average Difference: -0.141 +/- 0.578 ppm