For BMRB entry 25460: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 111.902 -1.182 RESID 8 (G): C 174.650 174.650 174.563 0.087 RESID 8 (G): CA 45.470 45.470 44.739 0.731 RESID 8 (G): H 8.462 8.462 8.110 0.352 RESID 9 (R): N 120.430 120.430 124.166 -3.736 RESID 9 (R): HA 4.318 4.318 4.363 -0.045 RESID 9 (R): C 176.790 176.790 175.062 1.728 RESID 9 (R): CA 56.340 56.340 55.796 0.544 RESID 9 (R): CB 30.530 30.530 29.591 0.939 RESID 9 (R): H 8.206 8.206 8.478 -0.272 RESID 10 (E): N 121.220 121.220 122.490 -1.270 RESID 10 (E): HA 4.210 4.210 4.409 -0.199 RESID 10 (E): C 176.600 176.600 175.917 0.683 RESID 10 (E): CA 57.270 57.270 55.128 2.142 RESID 10 (E): CB 29.780 29.780 30.518 -0.738 RESID 10 (E): H 8.562 8.562 7.960 0.602 RESID 11 (N): N 118.900 118.900 124.491 -5.591 RESID 11 (N): HA 4.670 4.670 4.651 0.019 RESID 11 (N): C 175.420 175.420 174.003 1.417 RESID 11 (N): CA 53.450 53.450 52.847 0.603 RESID 11 (N): CB 38.710 38.710 38.007 0.703 RESID 11 (N): H 8.337 8.337 8.737 -0.400 RESID 12 (L): N 121.830 121.830 124.042 -2.212 RESID 12 (L): HA 4.192 4.192 4.040 0.152 RESID 12 (L): C 177.290 177.290 175.493 1.797 RESID 12 (L): CA 55.630 55.630 54.291 1.339 RESID 12 (L): CB 42.260 42.260 42.609 -0.349 RESID 12 (L): H 7.988 7.988 7.310 0.678 RESID 13 (Y): N 119.550 119.550 123.813 -4.263 RESID 13 (Y): HA 4.498 4.498 4.385 0.113 RESID 13 (Y): C 175.950 175.950 175.903 0.047 RESID 13 (Y): CA 57.930 57.930 56.619 1.311 RESID 13 (Y): CB 38.590 38.590 37.633 0.957 RESID 13 (Y): H 7.966 7.966 8.011 -0.045 RESID 14 (F): N 121.130 121.130 124.980 -3.850 RESID 14 (F): HA 4.524 4.524 4.440 0.084 RESID 14 (F): C 175.820 175.820 176.348 -0.528 RESID 14 (F): CA 57.950 57.950 59.457 -1.507 RESID 14 (F): CB 39.510 39.510 39.710 -0.200 RESID 14 (F): H 8.006 8.006 8.534 -0.528 RESID 15 (Q): N 121.840 121.840 123.927 -2.087 RESID 15 (Q): HA 4.185 4.185 4.547 -0.362 RESID 15 (Q): C 176.420 176.420 175.036 1.384 RESID 15 (Q): CA 56.180 56.180 55.369 0.811 RESID 15 (Q): CB 29.110 29.110 30.521 -1.411 RESID 15 (Q): H 8.217 8.217 8.876 -0.659 RESID 16 (G): N 108.430 108.430 115.563 -7.133 RESID 16 (G): C 174.140 174.140 174.332 -0.192 RESID 16 (G): CA 45.310 45.310 44.605 0.705 RESID 16 (G): H 7.907 7.907 8.870 -0.963 RESID 17 (H): N 117.990 117.990 120.725 -2.735 RESID 17 (H): HA 3.877 3.877 4.759 -0.882 RESID 17 (H): C 174.610 174.610 174.203 0.407 RESID 17 (H): CA 55.430 55.430 55.307 0.123 RESID 17 (H): CB 29.280 29.280 28.288 0.992 RESID 17 (H): H 8.250 8.250 7.724 0.526 RESID 18 (M): N 121.430 121.430 123.544 -2.114 RESID 18 (M): HA 4.395 4.395 4.596 -0.201 RESID 18 (M): C 175.750 175.750 174.333 1.417 RESID 18 (M): CA 55.660 55.660 54.976 0.684 RESID 18 (M): CB 32.740 32.740 34.613 -1.873 RESID 18 (M): H 8.320 8.320 8.019 0.301 RESID 19 (A): N 125.550 125.550 123.559 1.991 RESID 19 (A): HA 4.272 4.272 4.632 -0.360 RESID 19 (A): C 176.950 176.950 176.011 0.939 RESID 19 (A): CA 52.260 52.260 51.535 0.725 RESID 19 (A): CB 19.130 19.130 20.002 -0.872 RESID 19 (A): H 8.262 8.262 8.529 -0.267 RESID 20 (A): N 124.430 124.430 121.420 3.010 RESID 20 (A): HA 4.536 4.536 4.165 0.371 RESID 20 (A): C 175.390 175.390 175.813 -0.423 RESID 20 (A): CA 50.100 50.100 51.781 -1.681 RESID 20 (A): CB 18.420 18.420 17.713 0.707 RESID 20 (A): H 8.083 8.083 7.444 0.639 RESID 21 (P): HA 4.450 4.450 4.324 0.126 RESID 21 (P): C 175.770 175.770 176.306 -0.536 RESID 21 (P): CA 55.520 55.520 63.765 -8.245 RESID 21 (P): CB 32.960 32.960 32.557 0.403 RESID 22 (A): N 124.420 124.420 121.926 2.494 RESID 22 (A): HA 4.333 4.333 4.592 -0.259 RESID 22 (A): C 176.920 176.920 176.702 0.218 RESID 22 (A): CA 52.350 52.350 51.266 1.085 RESID 22 (A): CB 19.190 19.190 20.596 -1.406 RESID 22 (A): H 8.235 8.235 7.479 0.756 RESID 23 (R): N 120.140 120.140 120.988 -0.848 RESID 23 (R): HA 4.343 4.343 4.586 -0.243 RESID 23 (R): C 176.220 176.220 175.300 0.920 RESID 23 (R): CA 57.000 57.000 56.183 0.817 RESID 23 (R): CB 33.490 33.490 33.857 -0.367 RESID 23 (R): H 9.271 9.271 9.117 0.154 RESID 24 (F): N 119.130 119.130 117.640 1.490 RESID 24 (F): HA 5.382 5.382 5.585 -0.203 RESID 24 (F): C 175.910 175.910 174.389 1.521 RESID 24 (F): CA 56.850 56.850 56.421 0.429 RESID 24 (F): CB 43.560 43.560 44.062 -0.502 RESID 24 (F): H 9.270 9.270 8.612 0.658 RESID 25 (C): N 116.300 116.300 118.407 -2.107 RESID 25 (C): HA 5.319 5.319 5.391 -0.072 RESID 25 (C): C 172.990 172.990 173.874 -0.884 RESID 25 (C): CA 54.200 54.200 57.875 -3.675 RESID 25 (C): CB 39.740 39.740 30.235 9.505 RESID 25 (C): H 9.254 9.254 9.243 0.011 RESID 26 (V): N 126.290 126.290 123.252 3.038 RESID 26 (V): HA 4.382 4.382 4.182 0.200 RESID 26 (V): C 174.520 174.520 174.749 -0.229 RESID 26 (V): CA 60.740 60.740 61.004 -0.264 RESID 26 (V): CB 32.380 32.380 32.130 0.250 RESID 26 (V): H 9.512 9.512 9.021 0.491 RESID 27 (Y): N 123.620 123.620 126.923 -3.303 RESID 27 (Y): HA 5.144 5.144 5.448 -0.304 RESID 27 (Y): C 175.400 175.400 175.359 0.041 RESID 27 (Y): CA 57.100 57.100 56.210 0.890 RESID 27 (Y): CB 40.860 40.860 40.355 0.505 RESID 27 (Y): H 8.240 8.240 8.856 -0.616 RESID 28 (Y): N 119.740 119.740 119.051 0.689 RESID 28 (Y): HA 5.273 5.273 5.298 -0.025 RESID 28 (Y): C 174.590 174.590 174.692 -0.102 RESID 28 (Y): CA 56.900 56.900 56.310 0.590 RESID 28 (Y): CB 44.090 44.090 42.952 1.138 RESID 28 (Y): H 9.448 9.448 9.230 0.218 RESID 29 (D): N 118.650 118.650 122.842 -4.192 RESID 29 (D): HA 5.255 5.255 5.282 -0.027 RESID 29 (D): C 177.670 177.670 176.191 1.479 RESID 29 (D): CA 52.800 52.800 53.827 -1.027 RESID 29 (D): CB 41.350 41.350 42.277 -0.927 RESID 29 (D): H 8.995 8.995 9.050 -0.055 RESID 30 (G): N 114.740 114.740 116.187 -1.447 RESID 30 (G): C 173.320 173.320 172.353 0.967 RESID 30 (G): CA 44.110 44.110 45.124 -1.014 RESID 30 (G): H 9.046 9.046 9.055 -0.009 RESID 31 (H): N 113.880 113.880 114.944 -1.064 RESID 31 (H): HA 4.493 4.493 4.700 -0.207 RESID 31 (H): C 175.230 175.230 175.485 -0.255 RESID 31 (H): CA 55.980 55.980 55.548 0.432 RESID 31 (H): CB 30.630 30.630 30.383 0.247 RESID 31 (H): H 8.306 8.306 8.299 0.007 RESID 32 (L): N 124.060 124.060 125.006 -0.946 RESID 32 (L): HA 4.824 4.824 4.550 0.274 RESID 32 (L): C 176.030 176.030 175.494 0.536 RESID 32 (L): CA 52.080 52.080 51.443 0.637 RESID 32 (L): CB 41.540 41.540 42.929 -1.389 RESID 32 (L): H 8.477 8.477 7.644 0.833 RESID 33 (P): HA 3.753 3.753 4.130 -0.377 RESID 33 (P): C 177.880 177.880 176.877 1.003 RESID 33 (P): CA 65.500 65.500 64.627 0.873 RESID 33 (P): CB 31.770 31.770 31.946 -0.176 RESID 34 (A): N 115.220 115.220 118.244 -3.024 RESID 34 (A): HA 4.193 4.193 4.222 -0.029 RESID 34 (A): C 179.120 179.120 178.969 0.151 RESID 34 (A): CA 54.610 54.610 53.781 0.829 RESID 34 (A): CB 19.430 19.430 19.196 0.234 RESID 34 (A): H 8.193 8.193 7.585 0.608 RESID 35 (T): N 102.120 102.120 112.831 -10.711 RESID 35 (T): HA 4.597 4.597 4.236 0.361 RESID 35 (T): C 175.610 175.610 174.917 0.693 RESID 35 (T): CA 60.400 60.400 62.384 -1.984 RESID 35 (T): CB 70.550 70.550 69.054 1.496 RESID 35 (T): H 7.187 7.187 7.493 -0.306 RESID 36 (R): N 122.520 122.520 122.877 -0.357 RESID 36 (R): HA 4.763 4.763 4.518 0.245 RESID 36 (R): C 175.220 175.220 175.926 -0.706 RESID 36 (R): CA 56.090 56.090 54.792 1.298 RESID 36 (R): CB 29.880 29.880 30.091 -0.211 RESID 36 (R): H 7.918 7.918 7.563 0.355 RESID 37 (V): N 122.110 122.110 126.010 -3.900 RESID 37 (V): HA 4.341 4.341 4.286 0.055 RESID 37 (V): C 175.690 175.690 175.312 0.378 RESID 37 (V): CA 61.330 61.330 60.728 0.602 RESID 37 (V): CB 35.050 35.050 32.654 2.396 RESID 37 (V): H 8.603 8.603 8.841 -0.238 RESID 38 (L): N 130.470 130.470 130.252 0.218 RESID 38 (L): HA 3.769 3.769 4.094 -0.325 RESID 38 (L): C 176.510 176.510 176.083 0.427 RESID 38 (L): CA 57.370 57.370 56.397 0.973 RESID 38 (L): CB 41.820 41.820 41.522 0.298 RESID 38 (L): H 8.708 8.708 8.875 -0.167 RESID 39 (L): N 126.440 126.440 129.150 -2.710 RESID 39 (L): HA 4.627 4.627 4.355 0.272 RESID 39 (L): C 176.800 176.800 177.266 -0.466 RESID 39 (L): CA 55.730 55.730 56.085 -0.355 RESID 39 (L): CB 42.330 42.330 42.954 -0.624 RESID 39 (L): H 9.254 9.254 9.015 0.239 RESID 40 (M): N 114.550 114.550 111.169 3.381 RESID 40 (M): HA 4.471 4.471 4.663 -0.192 RESID 40 (M): C 173.750 173.750 173.575 0.175 RESID 40 (M): CA 56.040 56.040 54.855 1.185 RESID 40 (M): CB 36.880 36.880 35.033 1.847 RESID 40 (M): H 7.054 7.054 7.525 -0.471 RESID 41 (Y): N 123.270 123.270 118.996 4.274 RESID 41 (Y): HA 4.813 4.813 5.636 -0.823 RESID 41 (Y): C 175.680 175.680 176.326 -0.646 RESID 41 (Y): CA 57.940 57.940 57.278 0.662 RESID 41 (Y): CB 39.460 39.460 39.882 -0.422 RESID 41 (Y): H 8.563 8.563 8.446 0.117 RESID 42 (V): N 123.930 123.930 122.295 1.635 RESID 42 (V): HA 4.409 4.409 4.469 -0.060 RESID 42 (V): C 175.600 175.600 174.543 1.057 RESID 42 (V): CA 61.480 61.480 60.998 0.481 RESID 42 (V): CB 35.310 35.310 35.384 -0.074 RESID 42 (V): H 9.442 9.442 9.296 0.146 RESID 43 (R): N 129.290 129.290 126.791 2.499 RESID 43 (R): HA 3.924 3.924 4.220 -0.296 RESID 43 (R): C 177.010 177.010 176.134 0.876 RESID 43 (R): CA 56.760 56.760 54.782 1.978 RESID 43 (R): CB 29.980 29.980 30.381 -0.401 RESID 43 (R): H 8.940 8.940 8.894 0.046 RESID 44 (I): N 128.260 128.260 127.104 1.156 RESID 44 (I): HA 3.686 3.686 3.909 -0.223 RESID 44 (I): C 177.020 177.020 176.245 0.775 RESID 44 (I): CA 64.930 64.930 62.879 2.051 RESID 44 (I): CB 37.240 37.240 37.087 0.153 RESID 44 (I): H 8.345 8.345 8.421 -0.076 RESID 45 (G): N 115.530 115.530 115.359 0.171 RESID 45 (G): C 174.860 174.860 173.973 0.887 RESID 45 (G): CA 44.240 44.240 44.897 -0.657 RESID 45 (G): H 9.423 9.423 9.072 0.351 RESID 46 (T): N 111.410 111.410 112.839 -1.429 RESID 46 (T): HA 4.974 4.974 4.750 0.224 RESID 46 (T): C 172.310 172.310 173.638 -1.328 RESID 46 (T): CA 60.280 60.280 59.755 0.525 RESID 46 (T): CB 72.160 72.160 71.549 0.611 RESID 46 (T): H 7.925 7.925 7.898 0.027 RESID 47 (T): N 109.430 109.430 113.161 -3.731 RESID 47 (T): HA 5.383 5.383 5.253 0.130 RESID 47 (T): C 174.560 174.560 173.939 0.621 RESID 47 (T): CA 59.240 59.240 60.343 -1.103 RESID 47 (T): CB 71.840 71.840 70.630 1.210 RESID 47 (T): H 7.784 7.784 8.210 -0.426 RESID 48 (A): N 122.630 122.630 125.974 -3.344 RESID 48 (A): HA 4.658 4.658 4.682 -0.024 RESID 48 (A): C 175.620 175.620 175.340 0.280 RESID 48 (A): CA 51.600 51.600 51.892 -0.292 RESID 48 (A): CB 24.410 24.410 21.999 2.411 RESID 48 (A): H 8.681 8.681 9.032 -0.351 RESID 49 (T): N 116.020 116.020 117.746 -1.726 RESID 49 (T): HA 4.914 4.914 5.042 -0.128 RESID 49 (T): C 174.400 174.400 174.203 0.197 RESID 49 (T): CA 62.320 62.320 61.861 0.459 RESID 49 (T): CB 69.260 69.260 68.777 0.483 RESID 49 (T): H 8.347 8.347 8.393 -0.046 RESID 50 (I): N 126.050 126.050 128.795 -2.745 RESID 50 (I): HA 4.436 4.436 4.281 0.155 RESID 50 (I): C 175.080 175.080 175.525 -0.445 RESID 50 (I): CA 59.510 59.510 59.090 0.420 RESID 50 (I): CB 40.670 40.670 38.727 1.943 RESID 50 (I): H 9.199 9.199 9.057 0.142 RESID 51 (T): N 120.630 120.630 123.521 -2.891 RESID 51 (T): HA 5.312 5.312 5.484 -0.172 RESID 51 (T): C 174.250 174.250 173.304 0.946 RESID 51 (T): CA 61.030 61.030 61.155 -0.125 RESID 51 (T): CB 69.850 69.850 69.904 -0.054 RESID 51 (T): H 8.500 8.500 8.707 -0.207 RESID 52 (A): N 127.710 127.710 127.821 -0.111 RESID 52 (A): HA 4.711 4.711 4.879 -0.168 RESID 52 (A): C 176.530 176.530 176.807 -0.277 RESID 52 (A): CA 51.980 51.980 51.788 0.193 RESID 52 (A): CB 22.720 22.720 21.869 0.851 RESID 52 (A): H 9.202 9.202 9.255 -0.053 RESID 53 (R): N 118.780 118.780 122.163 -3.383 RESID 53 (R): HA 3.856 3.856 3.978 -0.122 RESID 53 (R): C 177.070 177.070 175.899 1.171 RESID 53 (R): CA 57.030 57.030 56.509 0.521 RESID 53 (R): CB 27.040 27.040 28.098 -1.058 RESID 53 (R): H 9.303 9.303 9.198 0.105 RESID 54 (G): N 104.070 104.070 103.477 0.593 RESID 54 (G): C 174.110 174.110 173.870 0.240 RESID 54 (G): CA 45.360 45.360 45.047 0.313 RESID 54 (G): H 8.714 8.714 8.437 0.277 RESID 55 (H): N 119.170 119.170 120.171 -1.001 RESID 55 (H): HA 4.776 4.776 4.610 0.166 RESID 55 (H): C 172.310 172.310 173.479 -1.169 RESID 55 (H): CA 54.030 54.030 55.300 -1.270 RESID 55 (H): CB 32.100 32.100 31.688 0.412 RESID 55 (H): H 8.227 8.227 8.170 0.057 RESID 56 (E): N 119.640 119.640 121.982 -2.342 RESID 56 (E): HA 5.087 5.087 4.955 0.132 RESID 56 (E): C 176.150 176.150 175.422 0.728 RESID 56 (E): CA 55.090 55.090 55.327 -0.237 RESID 56 (E): CB 31.780 31.780 31.056 0.724 RESID 56 (E): H 8.024 8.024 8.593 -0.569 RESID 57 (F): N 121.660 121.660 125.275 -3.615 RESID 57 (F): HA 4.774 4.774 4.715 0.059 RESID 57 (F): C 173.930 173.930 174.480 -0.550 RESID 57 (F): CA 56.470 56.470 56.687 -0.217 RESID 57 (F): CB 41.450 41.450 40.955 0.495 RESID 57 (F): H 9.219 9.219 9.378 -0.159 RESID 58 (E): N 125.630 125.630 126.785 -1.155 RESID 58 (E): HA 5.224 5.224 4.807 0.417 RESID 58 (E): C 175.820 175.820 175.761 0.059 RESID 58 (E): CA 55.460 55.460 55.350 0.110 RESID 58 (E): CB 29.950 29.950 29.864 0.086 RESID 58 (E): H 8.597 8.597 8.977 -0.380 RESID 59 (V): N 120.690 120.690 122.303 -1.613 RESID 59 (V): HA 5.415 5.415 4.587 0.828 RESID 59 (V): C 174.790 174.790 173.874 0.916 RESID 59 (V): CA 58.550 58.550 59.456 -0.906 RESID 59 (V): CB 34.150 34.150 35.305 -1.155 RESID 59 (V): H 8.809 8.809 9.034 -0.225 RESID 60 (E): N 118.570 118.570 123.325 -4.755 RESID 60 (E): HA 4.617 4.617 4.828 -0.211 RESID 60 (E): C 176.050 176.050 175.510 0.540 RESID 60 (E): CA 54.180 54.180 54.169 0.011 RESID 60 (E): CB 32.050 32.050 32.596 -0.546 RESID 60 (E): H 8.024 8.024 8.795 -0.771 RESID 61 (A): N 132.630 132.630 131.461 1.169 RESID 61 (A): HA 4.699 4.699 4.634 0.065 RESID 61 (A): C 176.260 176.260 176.505 -0.245 RESID 61 (A): CA 50.520 50.520 51.539 -1.019 RESID 61 (A): CB 17.710 17.710 18.594 -0.884 RESID 61 (A): H 8.230 8.230 8.847 -0.617 RESID 62 (K): N 126.080 126.080 121.191 4.889 RESID 62 (K): HA 3.998 3.998 4.348 -0.350 RESID 62 (K): C 177.030 177.030 175.994 1.036 RESID 62 (K): CA 59.590 59.590 56.682 2.908 RESID 62 (K): CB 34.540 34.540 33.158 1.382 RESID 62 (K): H 9.070 9.070 8.001 1.069 RESID 63 (D): N 110.550 110.550 119.436 -8.886 RESID 63 (D): HA 4.386 4.386 4.797 -0.411 RESID 63 (D): C 175.810 175.810 176.608 -0.798 RESID 63 (D): CA 53.150 53.150 52.874 0.276 RESID 63 (D): CB 41.250 41.250 43.521 -2.271 RESID 63 (D): H 7.507 7.507 7.846 -0.339 RESID 64 (Q): N 112.740 112.740 121.979 -9.239 RESID 64 (Q): HA 4.100 4.100 4.197 -0.097 RESID 64 (Q): C 175.950 175.950 175.708 0.242 RESID 64 (Q): CA 57.690 57.690 57.640 0.050 RESID 64 (Q): CB 27.840 27.840 28.303 -0.463 RESID 64 (Q): H 8.410 8.410 8.765 -0.355 RESID 65 (N): N 117.790 117.790 116.940 0.850 RESID 65 (N): HA 4.579 4.579 4.862 -0.283 RESID 65 (N): C 177.250 177.250 175.028 2.222 RESID 65 (N): CA 55.120 55.120 53.976 1.144 RESID 65 (N): CB 37.910 37.910 40.097 -2.187 RESID 65 (N): H 8.747 8.747 8.496 0.251 RESID 66 (C): N 112.640 112.640 116.577 -3.937 RESID 66 (C): HA 4.425 4.425 4.182 0.243 RESID 66 (C): C 174.970 174.970 174.206 0.764 RESID 66 (C): CA 55.130 55.130 58.745 -3.615 RESID 66 (C): CB 36.160 36.160 24.791 11.369 RESID 66 (C): H 8.527 8.527 7.693 0.834 RESID 67 (K): N 116.240 116.240 120.344 -4.104 RESID 67 (K): HA 4.177 4.177 4.105 0.072 RESID 67 (K): C 178.480 178.480 176.390 2.090 RESID 67 (K): CA 56.860 56.860 55.789 1.071 RESID 67 (K): CB 32.120 32.120 31.929 0.191 RESID 67 (K): H 8.014 8.014 7.926 0.088 RESID 68 (V): N 126.980 126.980 128.013 -1.033 RESID 68 (V): HA 3.675 3.675 4.114 -0.439 RESID 68 (V): C 174.460 174.460 174.192 0.268 RESID 68 (V): CA 64.750 64.750 61.914 2.836 RESID 68 (V): CB 30.160 30.160 32.122 -1.962 RESID 68 (V): H 8.967 8.967 8.080 0.887 RESID 69 (I): N 132.540 132.540 129.467 3.073 RESID 69 (I): HA 4.179 4.179 4.676 -0.497 RESID 69 (I): C 175.060 175.060 175.079 -0.019 RESID 69 (I): CA 60.560 60.560 59.648 0.912 RESID 69 (I): CB 41.490 41.490 40.739 0.751 RESID 69 (I): H 8.689 8.689 7.738 0.951 RESID 70 (L): N 125.290 125.290 127.500 -2.210 RESID 70 (L): HA 5.298 5.298 4.783 0.515 RESID 70 (L): C 180.800 180.800 179.112 1.688 RESID 70 (L): CA 53.190 53.190 54.627 -1.437 RESID 70 (L): CB 41.150 41.150 43.008 -1.858 RESID 70 (L): H 8.829 8.829 9.258 -0.429 RESID 71 (T): N 115.510 115.510 115.493 0.017 RESID 71 (T): HA 4.094 4.094 4.088 0.006 RESID 71 (T): C 176.240 176.240 175.393 0.847 RESID 71 (T): CA 63.950 63.950 65.647 -1.697 RESID 71 (T): CB 68.280 68.280 68.580 -0.300 RESID 71 (T): H 8.546 8.546 8.521 0.025 RESID 72 (N): N 117.010 117.010 116.866 0.144 RESID 72 (N): HA 4.564 4.564 4.788 -0.224 RESID 72 (N): C 177.340 177.340 176.035 1.305 RESID 72 (N): CA 52.710 52.710 52.689 0.021 RESID 72 (N): CB 37.220 37.220 38.607 -1.387 RESID 72 (N): H 8.162 8.162 7.872 0.290 RESID 73 (G): N 106.660 106.660 107.422 -0.762 RESID 73 (G): C 175.020 175.020 173.944 1.076 RESID 73 (G): CA 45.700 45.700 45.045 0.655 RESID 73 (G): H 7.985 7.985 8.227 -0.242 RESID 74 (K): N 120.730 120.730 120.281 0.449 RESID 74 (K): HA 4.298 4.298 4.455 -0.157 RESID 74 (K): C 175.720 175.720 176.444 -0.724 RESID 74 (K): CA 55.730 55.730 55.672 0.058 RESID 74 (K): CB 32.490 32.490 33.077 -0.587 RESID 74 (K): H 7.820 7.820 7.731 0.089 RESID 75 (Q): N 119.590 119.590 119.655 -0.065 RESID 75 (Q): HA 4.156 4.156 4.602 -0.446 RESID 75 (Q): C 176.490 176.490 176.006 0.484 RESID 75 (Q): CA 55.580 55.580 55.308 0.272 RESID 75 (Q): CB 29.020 29.020 30.003 -0.983 RESID 75 (Q): H 8.273 8.273 8.492 -0.219 RESID 76 (A): N 129.340 129.340 125.766 3.574 RESID 76 (A): HA 4.166 4.166 4.435 -0.269 RESID 76 (A): C 174.920 174.920 175.697 -0.777 RESID 76 (A): CA 50.080 50.080 50.305 -0.225 RESID 76 (A): CB 17.880 17.880 18.021 -0.141 RESID 76 (A): H 8.698 8.698 8.285 0.413 RESID 77 (P): HA 4.237 4.237 4.228 0.009 RESID 77 (P): C 178.170 178.170 176.740 1.430 RESID 77 (P): CA 62.170 62.170 62.180 -0.010 RESID 77 (P): CB 31.470 31.470 31.614 -0.144 RESID 78 (D): N 121.040 121.040 119.259 1.781 RESID 78 (D): HA 4.217 4.217 4.341 -0.124 RESID 78 (D): C 176.610 176.610 176.314 0.296 RESID 78 (D): CA 56.500 56.500 55.855 0.645 RESID 78 (D): CB 40.530 40.530 40.964 -0.434 RESID 78 (D): H 8.607 8.607 8.492 0.115 RESID 79 (W): N 114.440 114.440 113.554 0.886 RESID 79 (W): HA 4.492 4.492 4.642 -0.150 RESID 79 (W): C 175.280 175.280 175.135 0.145 RESID 79 (W): CA 54.630 54.630 55.566 -0.937 RESID 79 (W): CB 29.140 29.140 29.109 0.031 RESID 79 (W): H 6.768 6.768 7.501 -0.733 RESID 80 (L): N 123.450 123.450 124.024 -0.574 RESID 80 (L): HA 4.761 4.761 4.886 -0.125 RESID 80 (L): C 174.270 174.270 175.440 -1.170 RESID 80 (L): CA 54.850 54.850 53.455 1.395 RESID 80 (L): CB 41.890 41.890 41.532 0.358 RESID 80 (L): H 6.577 6.577 6.854 -0.277 RESID 81 (A): N 130.910 130.910 130.042 0.868 RESID 81 (A): HA 4.667 4.667 4.679 -0.012 RESID 81 (A): C 175.210 175.210 175.391 -0.181 RESID 81 (A): CA 50.310 50.310 50.628 -0.318 RESID 81 (A): CB 23.270 23.270 22.300 0.970 RESID 81 (A): H 9.037 9.037 8.902 0.135 RESID 82 (A): N 119.120 119.120 124.060 -4.940 RESID 82 (A): HA 5.677 5.677 5.142 0.535 RESID 82 (A): C 177.280 177.280 176.142 1.138 RESID 82 (A): CA 51.010 51.010 51.259 -0.249 RESID 82 (A): CB 22.240 22.240 21.140 1.100 RESID 82 (A): H 8.159 8.159 8.337 -0.178 RESID 83 (E): N 116.910 116.910 122.818 -5.908 RESID 83 (E): HA 4.938 4.938 4.886 0.052 RESID 83 (E): C 172.560 172.560 174.302 -1.742 RESID 83 (E): CA 53.010 53.010 52.598 0.412 RESID 83 (E): CB 32.470 32.470 31.697 0.773 RESID 83 (E): H 8.614 8.614 8.390 0.224 RESID 84 (P): HA 5.513 5.513 4.546 0.967 RESID 84 (P): C 177.340 177.340 175.961 1.379 RESID 84 (P): CA 62.930 62.930 63.420 -0.490 RESID 84 (P): CB 32.420 32.420 31.899 0.521 N HA C CA CB H RESID 9 (R): -3.736 -0.045 1.728 0.544 0.939 -0.272 RESID 10 (E): -1.270 -0.199 0.683 2.142 -0.738 0.602 RESID 11 (N): -5.591 0.019 1.417 0.603 0.703 -0.400 RESID 12 (L): -2.212 0.152 1.797 1.339 -0.349 0.678 RESID 13 (Y): -4.263 0.113 0.047 1.311 0.957 -0.045 RESID 14 (F): -3.850 0.084 -0.528 -1.507 -0.200 -0.528 RESID 15 (Q): -2.087 -0.362 1.384 0.811 -1.411 -0.659 RESID 16 (G): -7.133 ----- -0.192 0.705 ----- -0.963 RESID 17 (H): -2.735 -0.882 0.407 0.123 0.992 0.526 RESID 18 (M): -2.114 -0.201 1.417 0.684 -1.873 0.301 RESID 19 (A): 1.991 -0.360 0.939 0.725 -0.872 -0.267 RESID 20 (A): 3.010 0.371 -0.423 -1.681 0.707 0.639 RESID 21 (P): ----- 0.126 -0.536 -8.245 0.403 ----- RESID 22 (A): 2.494 -0.259 0.218 1.085 -1.406 0.756 RESID 23 (R): -0.848 -0.243 0.920 0.817 -0.367 0.154 RESID 24 (F): 1.490 -0.203 1.521 0.429 -0.502 0.658 RESID 25 (C): -2.107 -0.072 -0.884 -3.675 9.505 0.011 RESID 26 (V): 3.038 0.200 -0.229 -0.264 0.250 0.491 RESID 27 (Y): -3.303 -0.304 0.041 0.890 0.505 -0.616 RESID 28 (Y): 0.689 -0.025 -0.102 0.590 1.138 0.218 RESID 29 (D): -4.192 -0.027 1.479 -1.027 -0.927 -0.055 RESID 30 (G): -1.447 ----- 0.967 -1.014 ----- -0.009 RESID 31 (H): -1.064 -0.207 -0.255 0.432 0.247 0.007 RESID 32 (L): -0.946 0.274 0.536 0.637 -1.389 0.833 RESID 33 (P): ----- -0.377 1.003 0.873 -0.176 ----- RESID 34 (A): -3.024 -0.029 0.151 0.829 0.234 0.608 RESID 35 (T): -10.711 0.361 0.693 -1.984 1.496 -0.306 RESID 36 (R): -0.357 0.245 -0.706 1.298 -0.211 0.355 RESID 37 (V): -3.900 0.055 0.378 0.602 2.396 -0.238 RESID 38 (L): 0.218 -0.325 0.427 0.973 0.298 -0.167 RESID 39 (L): -2.710 0.272 -0.466 -0.355 -0.624 0.239 RESID 40 (M): 3.381 -0.192 0.175 1.185 1.847 -0.471 RESID 41 (Y): 4.274 -0.823 -0.646 0.662 -0.422 0.117 RESID 42 (V): 1.635 -0.060 1.057 0.481 -0.074 0.146 RESID 43 (R): 2.499 -0.296 0.876 1.978 -0.401 0.046 RESID 44 (I): 1.156 -0.223 0.775 2.051 0.153 -0.076 RESID 45 (G): 0.171 ----- 0.887 -0.657 ----- 0.351 RESID 46 (T): -1.429 0.224 -1.328 0.525 0.611 0.027 RESID 47 (T): -3.731 0.130 0.621 -1.103 1.210 -0.426 RESID 48 (A): -3.344 -0.024 0.280 -0.292 2.411 -0.351 RESID 49 (T): -1.726 -0.128 0.197 0.459 0.483 -0.046 RESID 50 (I): -2.745 0.155 -0.445 0.420 1.943 0.142 RESID 51 (T): -2.891 -0.172 0.946 -0.125 -0.054 -0.207 RESID 52 (A): -0.111 -0.168 -0.277 0.193 0.851 -0.053 RESID 53 (R): -3.383 -0.122 1.171 0.521 -1.058 0.105 RESID 54 (G): 0.593 ----- 0.240 0.313 ----- 0.277 RESID 55 (H): -1.001 0.166 -1.169 -1.270 0.412 0.057 RESID 56 (E): -2.342 0.132 0.728 -0.237 0.724 -0.569 RESID 57 (F): -3.615 0.059 -0.550 -0.217 0.495 -0.159 RESID 58 (E): -1.155 0.417 0.059 0.110 0.086 -0.380 RESID 59 (V): -1.613 0.828 0.916 -0.906 -1.155 -0.225 RESID 60 (E): -4.755 -0.211 0.540 0.011 -0.546 -0.771 RESID 61 (A): 1.169 0.065 -0.245 -1.019 -0.884 -0.617 RESID 62 (K): 4.889 -0.350 1.036 2.908 1.382 1.069 RESID 63 (D): -8.886 -0.411 -0.798 0.276 -2.271 -0.339 RESID 64 (Q): -9.239 -0.097 0.242 0.050 -0.463 -0.355 RESID 65 (N): 0.850 -0.283 2.222 1.144 -2.187 0.251 RESID 66 (C): -3.937 0.243 0.764 -3.615 11.369 0.834 RESID 67 (K): -4.104 0.072 2.090 1.071 0.191 0.088 RESID 68 (V): -1.033 -0.439 0.268 2.836 -1.962 0.887 RESID 69 (I): 3.073 -0.497 -0.019 0.912 0.751 0.951 RESID 70 (L): -2.210 0.515 1.688 -1.437 -1.858 -0.429 RESID 71 (T): 0.017 0.006 0.847 -1.697 -0.300 0.025 RESID 72 (N): 0.144 -0.224 1.305 0.021 -1.387 0.290 RESID 73 (G): -0.762 ----- 1.076 0.655 ----- -0.242 RESID 74 (K): 0.449 -0.157 -0.724 0.058 -0.587 0.089 RESID 75 (Q): -0.065 -0.446 0.484 0.272 -0.983 -0.219 RESID 76 (A): 3.574 -0.269 -0.777 -0.225 -0.141 0.413 RESID 77 (P): ----- 0.009 1.430 -0.010 -0.144 ----- RESID 78 (D): 1.781 -0.124 0.296 0.645 -0.434 0.115 RESID 79 (W): 0.886 -0.150 0.145 -0.937 0.031 -0.733 RESID 80 (L): -0.574 -0.125 -1.170 1.395 0.358 -0.277 RESID 81 (A): 0.868 -0.012 -0.181 -0.318 0.970 0.135 RESID 82 (A): -4.940 0.535 1.138 -0.249 1.100 -0.178 RESID 83 (E): -5.908 0.052 -1.742 0.412 0.773 0.224 RESID 84 (P): ----- 0.967 1.379 -0.490 0.521 ----- DATA CS_STAT_INFO N RMS: 3.369 ppm Count: 73 Average Difference: 1.396 +/- 3.088 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 82 Average Difference: -0.001 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 77 Average Difference: -0.386 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 1.492 ppm Count: 77 Average Difference: -0.080 +/- 1.499 ppm DATA CS_STAT_INFO CB RMS: 2.032 ppm Count: 71 Average Difference: -0.297 +/- 2.025 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 73 Average Difference: -0.033 +/- 0.444 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 109.707 1.013 RESID 8 (G): C 174.650 174.650 174.141 0.509 RESID 8 (G): CA 45.470 45.470 44.948 0.522 RESID 8 (G): H 8.462 8.462 8.594 -0.132 RESID 9 (R): N 120.430 120.430 121.268 -0.838 RESID 9 (R): HA 4.318 4.318 4.438 -0.120 RESID 9 (R): C 176.790 176.790 175.550 1.240 RESID 9 (R): CA 56.340 56.340 55.702 0.638 RESID 9 (R): CB 30.530 30.530 31.054 -0.524 RESID 9 (R): H 8.206 8.206 8.025 0.181 RESID 10 (E): N 121.220 121.220 120.148 1.072 RESID 10 (E): HA 4.210 4.210 4.324 -0.114 RESID 10 (E): C 176.600 176.600 175.560 1.040 RESID 10 (E): CA 57.270 57.270 56.364 0.906 RESID 10 (E): CB 29.780 29.780 30.388 -0.608 RESID 10 (E): H 8.562 8.562 8.042 0.520 RESID 11 (N): N 118.900 118.900 119.219 -0.319 RESID 11 (N): HA 4.670 4.670 4.881 -0.211 RESID 11 (N): C 175.420 175.420 175.030 0.390 RESID 11 (N): CA 53.450 53.450 52.996 0.454 RESID 11 (N): CB 38.710 38.710 39.595 -0.885 RESID 11 (N): H 8.337 8.337 8.508 -0.171 RESID 12 (L): N 121.830 121.830 125.251 -3.421 RESID 12 (L): HA 4.192 4.192 4.533 -0.341 RESID 12 (L): C 177.290 177.290 175.756 1.534 RESID 12 (L): CA 55.630 55.630 54.692 0.938 RESID 12 (L): CB 42.260 42.260 41.245 1.015 RESID 12 (L): H 7.988 7.988 8.642 -0.654 RESID 13 (Y): N 119.550 119.550 124.976 -5.426 RESID 13 (Y): HA 4.498 4.498 4.502 -0.004 RESID 13 (Y): C 175.950 175.950 175.833 0.117 RESID 13 (Y): CA 57.930 57.930 57.742 0.188 RESID 13 (Y): CB 38.590 38.590 39.536 -0.946 RESID 13 (Y): H 7.966 7.966 8.217 -0.251 RESID 14 (F): N 121.130 121.130 122.718 -1.588 RESID 14 (F): HA 4.524 4.524 4.996 -0.472 RESID 14 (F): C 175.820 175.820 174.252 1.568 RESID 14 (F): CA 57.950 57.950 56.211 1.739 RESID 14 (F): CB 39.510 39.510 40.593 -1.083 RESID 14 (F): H 8.006 8.006 7.852 0.154 RESID 15 (Q): N 121.840 121.840 120.939 0.901 RESID 15 (Q): HA 4.185 4.185 4.507 -0.322 RESID 15 (Q): C 176.420 176.420 175.654 0.766 RESID 15 (Q): CA 56.180 56.180 55.813 0.367 RESID 15 (Q): CB 29.110 29.110 30.091 -0.981 RESID 15 (Q): H 8.217 8.217 8.754 -0.537 RESID 16 (G): N 108.430 108.430 113.339 -4.909 RESID 16 (G): C 174.140 174.140 173.963 0.177 RESID 16 (G): CA 45.310 45.310 44.621 0.689 RESID 16 (G): H 7.907 7.907 8.676 -0.769 RESID 17 (H): N 117.990 117.990 124.873 -6.883 RESID 17 (H): HA 3.877 3.877 4.528 -0.651 RESID 17 (H): C 174.610 174.610 174.790 -0.180 RESID 17 (H): CA 55.430 55.430 55.918 -0.488 RESID 17 (H): CB 29.280 29.280 30.610 -1.330 RESID 17 (H): H 8.250 8.250 8.001 0.249 RESID 18 (M): N 121.430 121.430 125.570 -4.140 RESID 18 (M): HA 4.395 4.395 4.600 -0.205 RESID 18 (M): C 175.750 175.750 175.702 0.048 RESID 18 (M): CA 55.660 55.660 54.620 1.040 RESID 18 (M): CB 32.740 32.740 34.392 -1.652 RESID 18 (M): H 8.320 8.320 8.440 -0.120 RESID 19 (A): N 125.550 125.550 128.129 -2.579 RESID 19 (A): HA 4.272 4.272 4.610 -0.338 RESID 19 (A): C 176.950 176.950 176.182 0.768 RESID 19 (A): CA 52.260 52.260 51.656 0.604 RESID 19 (A): CB 19.130 19.130 18.121 1.009 RESID 19 (A): H 8.262 8.262 8.782 -0.520 RESID 20 (A): N 124.430 124.430 126.786 -2.356 RESID 20 (A): HA 4.536 4.536 4.707 -0.171 RESID 20 (A): C 175.390 175.390 175.442 -0.052 RESID 20 (A): CA 50.100 50.100 49.485 0.615 RESID 20 (A): CB 18.420 18.420 19.362 -0.942 RESID 20 (A): H 8.083 8.083 7.474 0.609 RESID 21 (P): HA 4.450 4.450 4.295 0.155 RESID 21 (P): C 175.770 175.770 176.149 -0.379 RESID 21 (P): CA 55.520 55.520 64.233 -8.713 RESID 21 (P): CB 32.960 32.960 32.063 0.897 RESID 22 (A): N 124.420 124.420 122.104 2.316 RESID 22 (A): HA 4.333 4.333 4.505 -0.172 RESID 22 (A): C 176.920 176.920 177.077 -0.157 RESID 22 (A): CA 52.350 52.350 51.511 0.839 RESID 22 (A): CB 19.190 19.190 19.389 -0.199 RESID 22 (A): H 8.235 8.235 7.860 0.375 RESID 23 (R): N 120.140 120.140 121.369 -1.229 RESID 23 (R): HA 4.343 4.343 4.472 -0.129 RESID 23 (R): C 176.220 176.220 175.157 1.063 RESID 23 (R): CA 57.000 57.000 55.920 1.080 RESID 23 (R): CB 33.490 33.490 31.885 1.605 RESID 23 (R): H 9.271 9.271 8.779 0.492 RESID 24 (F): N 119.130 119.130 117.748 1.382 RESID 24 (F): HA 5.382 5.382 5.659 -0.277 RESID 24 (F): C 175.910 175.910 174.514 1.396 RESID 24 (F): CA 56.850 56.850 56.697 0.153 RESID 24 (F): CB 43.560 43.560 43.853 -0.293 RESID 24 (F): H 9.270 9.270 8.015 1.255 RESID 25 (C): N 116.300 116.300 119.599 -3.299 RESID 25 (C): HA 5.319 5.319 5.325 -0.006 RESID 25 (C): C 172.990 172.990 174.009 -1.019 RESID 25 (C): CA 54.200 54.200 57.937 -3.737 RESID 25 (C): CB 39.740 39.740 29.620 10.120 RESID 25 (C): H 9.254 9.254 9.106 0.148 RESID 26 (V): N 126.290 126.290 123.127 3.163 RESID 26 (V): HA 4.382 4.382 4.216 0.166 RESID 26 (V): C 174.520 174.520 174.985 -0.465 RESID 26 (V): CA 60.740 60.740 60.704 0.036 RESID 26 (V): CB 32.380 32.380 31.646 0.734 RESID 26 (V): H 9.512 9.512 9.115 0.397 RESID 27 (Y): N 123.620 123.620 127.287 -3.667 RESID 27 (Y): HA 5.144 5.144 5.440 -0.296 RESID 27 (Y): C 175.400 175.400 175.179 0.221 RESID 27 (Y): CA 57.100 57.100 56.026 1.075 RESID 27 (Y): CB 40.860 40.860 40.600 0.260 RESID 27 (Y): H 8.240 8.240 8.963 -0.723 RESID 28 (Y): N 119.740 119.740 120.237 -0.497 RESID 28 (Y): HA 5.273 5.273 5.430 -0.157 RESID 28 (Y): C 174.590 174.590 174.659 -0.069 RESID 28 (Y): CA 56.900 56.900 56.218 0.682 RESID 28 (Y): CB 44.090 44.090 42.750 1.340 RESID 28 (Y): H 9.448 9.448 9.253 0.195 RESID 29 (D): N 118.650 118.650 122.860 -4.210 RESID 29 (D): HA 5.255 5.255 5.316 -0.061 RESID 29 (D): C 177.670 177.670 175.973 1.697 RESID 29 (D): CA 52.800 52.800 53.187 -0.387 RESID 29 (D): CB 41.350 41.350 42.084 -0.734 RESID 29 (D): H 8.995 8.995 9.049 -0.054 RESID 30 (G): N 114.740 114.740 115.758 -1.018 RESID 30 (G): C 173.320 173.320 172.745 0.575 RESID 30 (G): CA 44.110 44.110 45.312 -1.202 RESID 30 (G): H 9.046 9.046 9.001 0.045 RESID 31 (H): N 113.880 113.880 116.051 -2.171 RESID 31 (H): HA 4.493 4.493 4.707 -0.214 RESID 31 (H): C 175.230 175.230 174.494 0.736 RESID 31 (H): CA 55.980 55.980 55.510 0.471 RESID 31 (H): CB 30.630 30.630 30.310 0.320 RESID 31 (H): H 8.306 8.306 8.536 -0.230 RESID 32 (L): N 124.060 124.060 123.832 0.228 RESID 32 (L): HA 4.824 4.824 4.659 0.165 RESID 32 (L): C 176.030 176.030 175.010 1.020 RESID 32 (L): CA 52.080 52.080 50.344 1.736 RESID 32 (L): CB 41.540 41.540 44.179 -2.639 RESID 32 (L): H 8.477 8.477 7.465 1.012 RESID 33 (P): HA 3.753 3.753 4.225 -0.472 RESID 33 (P): C 177.880 177.880 177.634 0.246 RESID 33 (P): CA 65.500 65.500 64.506 0.994 RESID 33 (P): CB 31.770 31.770 32.012 -0.242 RESID 34 (A): N 115.220 115.220 120.429 -5.209 RESID 34 (A): HA 4.193 4.193 4.390 -0.197 RESID 34 (A): C 179.120 179.120 178.275 0.845 RESID 34 (A): CA 54.610 54.610 54.355 0.255 RESID 34 (A): CB 19.430 19.430 18.966 0.464 RESID 34 (A): H 8.193 8.193 7.990 0.203 RESID 35 (T): N 102.120 102.120 110.107 -7.987 RESID 35 (T): HA 4.597 4.597 4.340 0.257 RESID 35 (T): C 175.610 175.610 175.078 0.532 RESID 35 (T): CA 60.400 60.400 61.070 -0.670 RESID 35 (T): CB 70.550 70.550 69.462 1.088 RESID 35 (T): H 7.187 7.187 7.496 -0.309 RESID 36 (R): N 122.520 122.520 122.990 -0.470 RESID 36 (R): HA 4.763 4.763 4.451 0.312 RESID 36 (R): C 175.220 175.220 175.082 0.138 RESID 36 (R): CA 56.090 56.090 55.169 0.921 RESID 36 (R): CB 29.880 29.880 30.175 -0.295 RESID 36 (R): H 7.918 7.918 7.487 0.431 RESID 37 (V): N 122.110 122.110 125.303 -3.193 RESID 37 (V): HA 4.341 4.341 4.295 0.046 RESID 37 (V): C 175.690 175.690 175.112 0.578 RESID 37 (V): CA 61.330 61.330 60.834 0.496 RESID 37 (V): CB 35.050 35.050 32.597 2.453 RESID 37 (V): H 8.603 8.603 8.912 -0.309 RESID 38 (L): N 130.470 130.470 130.406 0.064 RESID 38 (L): HA 3.769 3.769 4.143 -0.374 RESID 38 (L): C 176.510 176.510 176.048 0.462 RESID 38 (L): CA 57.370 57.370 56.089 1.281 RESID 38 (L): CB 41.820 41.820 41.351 0.469 RESID 38 (L): H 8.708 8.708 8.859 -0.151 RESID 39 (L): N 126.440 126.440 129.333 -2.893 RESID 39 (L): HA 4.627 4.627 4.337 0.290 RESID 39 (L): C 176.800 176.800 177.238 -0.438 RESID 39 (L): CA 55.730 55.730 56.135 -0.405 RESID 39 (L): CB 42.330 42.330 42.922 -0.592 RESID 39 (L): H 9.254 9.254 9.000 0.254 RESID 40 (M): N 114.550 114.550 111.173 3.377 RESID 40 (M): HA 4.471 4.471 4.621 -0.150 RESID 40 (M): C 173.750 173.750 173.492 0.258 RESID 40 (M): CA 56.040 56.040 54.808 1.232 RESID 40 (M): CB 36.880 36.880 35.084 1.796 RESID 40 (M): H 7.054 7.054 7.491 -0.437 RESID 41 (Y): N 123.270 123.270 118.981 4.289 RESID 41 (Y): HA 4.813 4.813 5.597 -0.784 RESID 41 (Y): C 175.680 175.680 176.097 -0.417 RESID 41 (Y): CA 57.940 57.940 56.733 1.207 RESID 41 (Y): CB 39.460 39.460 39.778 -0.318 RESID 41 (Y): H 8.563 8.563 8.439 0.124 RESID 42 (V): N 123.930 123.930 122.758 1.172 RESID 42 (V): HA 4.409 4.409 4.483 -0.074 RESID 42 (V): C 175.600 175.600 175.378 0.222 RESID 42 (V): CA 61.480 61.480 60.803 0.677 RESID 42 (V): CB 35.310 35.310 34.469 0.841 RESID 42 (V): H 9.442 9.442 9.291 0.151 RESID 43 (R): N 129.290 129.290 127.795 1.495 RESID 43 (R): HA 3.924 3.924 4.101 -0.177 RESID 43 (R): C 177.010 177.010 176.416 0.594 RESID 43 (R): CA 56.760 56.760 54.719 2.041 RESID 43 (R): CB 29.980 29.980 30.061 -0.081 RESID 43 (R): H 8.940 8.940 8.827 0.113 RESID 44 (I): N 128.260 128.260 127.190 1.070 RESID 44 (I): HA 3.686 3.686 3.674 0.012 RESID 44 (I): C 177.020 177.020 176.183 0.837 RESID 44 (I): CA 64.930 64.930 62.030 2.900 RESID 44 (I): CB 37.240 37.240 35.532 1.708 RESID 44 (I): H 8.345 8.345 8.378 -0.033 RESID 45 (G): N 115.530 115.530 114.706 0.824 RESID 45 (G): C 174.860 174.860 173.186 1.674 RESID 45 (G): CA 44.240 44.240 44.663 -0.423 RESID 45 (G): H 9.423 9.423 8.948 0.475 RESID 46 (T): N 111.410 111.410 112.377 -0.967 RESID 46 (T): HA 4.974 4.974 4.716 0.258 RESID 46 (T): C 172.310 172.310 173.428 -1.118 RESID 46 (T): CA 60.280 60.280 59.363 0.917 RESID 46 (T): CB 72.160 72.160 71.499 0.661 RESID 46 (T): H 7.925 7.925 7.853 0.072 RESID 47 (T): N 109.430 109.430 113.336 -3.906 RESID 47 (T): HA 5.383 5.383 5.246 0.137 RESID 47 (T): C 174.560 174.560 173.984 0.576 RESID 47 (T): CA 59.240 59.240 60.315 -1.075 RESID 47 (T): CB 71.840 71.840 70.601 1.239 RESID 47 (T): H 7.784 7.784 8.354 -0.570 RESID 48 (A): N 122.630 122.630 123.651 -1.021 RESID 48 (A): HA 4.658 4.658 4.585 0.073 RESID 48 (A): C 175.620 175.620 175.234 0.386 RESID 48 (A): CA 51.600 51.600 51.664 -0.064 RESID 48 (A): CB 24.410 24.410 22.073 2.337 RESID 48 (A): H 8.681 8.681 8.914 -0.233 RESID 49 (T): N 116.020 116.020 118.571 -2.551 RESID 49 (T): HA 4.914 4.914 4.718 0.196 RESID 49 (T): C 174.400 174.400 174.267 0.133 RESID 49 (T): CA 62.320 62.320 61.666 0.653 RESID 49 (T): CB 69.260 69.260 69.059 0.201 RESID 49 (T): H 8.347 8.347 8.360 -0.013 RESID 50 (I): N 126.050 126.050 129.699 -3.649 RESID 50 (I): HA 4.436 4.436 4.296 0.140 RESID 50 (I): C 175.080 175.080 175.478 -0.398 RESID 50 (I): CA 59.510 59.510 58.809 0.701 RESID 50 (I): CB 40.670 40.670 38.713 1.957 RESID 50 (I): H 9.199 9.199 9.046 0.153 RESID 51 (T): N 120.630 120.630 123.262 -2.632 RESID 51 (T): HA 5.312 5.312 5.483 -0.171 RESID 51 (T): C 174.250 174.250 173.298 0.952 RESID 51 (T): CA 61.030 61.030 61.213 -0.183 RESID 51 (T): CB 69.850 69.850 69.469 0.381 RESID 51 (T): H 8.500 8.500 8.615 -0.115 RESID 52 (A): N 127.710 127.710 127.397 0.313 RESID 52 (A): HA 4.711 4.711 4.868 -0.157 RESID 52 (A): C 176.530 176.530 177.197 -0.667 RESID 52 (A): CA 51.980 51.980 51.523 0.457 RESID 52 (A): CB 22.720 22.720 22.209 0.511 RESID 52 (A): H 9.202 9.202 9.310 -0.108 RESID 53 (R): N 118.780 118.780 122.069 -3.289 RESID 53 (R): HA 3.856 3.856 3.908 -0.052 RESID 53 (R): C 177.070 177.070 175.734 1.336 RESID 53 (R): CA 57.030 57.030 56.577 0.453 RESID 53 (R): CB 27.040 27.040 27.942 -0.902 RESID 53 (R): H 9.303 9.303 9.175 0.128 RESID 54 (G): N 104.070 104.070 103.240 0.830 RESID 54 (G): C 174.110 174.110 173.883 0.227 RESID 54 (G): CA 45.360 45.360 44.974 0.386 RESID 54 (G): H 8.714 8.714 8.390 0.324 RESID 55 (H): N 119.170 119.170 120.377 -1.207 RESID 55 (H): HA 4.776 4.776 4.612 0.164 RESID 55 (H): C 172.310 172.310 173.657 -1.347 RESID 55 (H): CA 54.030 54.030 55.161 -1.131 RESID 55 (H): CB 32.100 32.100 31.241 0.858 RESID 55 (H): H 8.227 8.227 8.096 0.131 RESID 56 (E): N 119.640 119.640 121.984 -2.344 RESID 56 (E): HA 5.087 5.087 5.088 -0.001 RESID 56 (E): C 176.150 176.150 175.606 0.544 RESID 56 (E): CA 55.090 55.090 55.228 -0.138 RESID 56 (E): CB 31.780 31.780 30.761 1.019 RESID 56 (E): H 8.024 8.024 8.631 -0.607 RESID 57 (F): N 121.660 121.660 125.060 -3.400 RESID 57 (F): HA 4.774 4.774 4.708 0.066 RESID 57 (F): C 173.930 173.930 174.788 -0.858 RESID 57 (F): CA 56.470 56.470 56.814 -0.344 RESID 57 (F): CB 41.450 41.450 40.228 1.222 RESID 57 (F): H 9.219 9.219 9.333 -0.114 RESID 58 (E): N 125.630 125.630 126.620 -0.990 RESID 58 (E): HA 5.224 5.224 4.771 0.453 RESID 58 (E): C 175.820 175.820 175.774 0.046 RESID 58 (E): CA 55.460 55.460 55.352 0.108 RESID 58 (E): CB 29.950 29.950 29.751 0.199 RESID 58 (E): H 8.597 8.597 8.954 -0.357 RESID 59 (V): N 120.690 120.690 120.474 0.216 RESID 59 (V): HA 5.415 5.415 4.802 0.613 RESID 59 (V): C 174.790 174.790 174.034 0.756 RESID 59 (V): CA 58.550 58.550 59.435 -0.885 RESID 59 (V): CB 34.150 34.150 34.830 -0.679 RESID 59 (V): H 8.809 8.809 9.160 -0.351 RESID 60 (E): N 118.570 118.570 124.091 -5.521 RESID 60 (E): HA 4.617 4.617 4.642 -0.025 RESID 60 (E): C 176.050 176.050 175.458 0.592 RESID 60 (E): CA 54.180 54.180 54.237 -0.057 RESID 60 (E): CB 32.050 32.050 32.607 -0.557 RESID 60 (E): H 8.024 8.024 8.958 -0.934 RESID 61 (A): N 132.630 132.630 131.976 0.654 RESID 61 (A): HA 4.699 4.699 4.596 0.103 RESID 61 (A): C 176.260 176.260 176.872 -0.612 RESID 61 (A): CA 50.520 50.520 51.337 -0.817 RESID 61 (A): CB 17.710 17.710 18.565 -0.855 RESID 61 (A): H 8.230 8.230 8.943 -0.713 RESID 62 (K): N 126.080 126.080 123.228 2.852 RESID 62 (K): HA 3.998 3.998 4.112 -0.114 RESID 62 (K): C 177.030 177.030 176.424 0.606 RESID 62 (K): CA 59.590 59.590 58.685 0.905 RESID 62 (K): CB 34.540 34.540 32.978 1.562 RESID 62 (K): H 9.070 9.070 7.849 1.221 RESID 63 (D): N 110.550 110.550 115.833 -5.283 RESID 63 (D): HA 4.386 4.386 4.893 -0.507 RESID 63 (D): C 175.810 175.810 176.847 -1.037 RESID 63 (D): CA 53.150 53.150 52.250 0.900 RESID 63 (D): CB 41.250 41.250 43.955 -2.705 RESID 63 (D): H 7.507 7.507 7.641 -0.134 RESID 64 (Q): N 112.740 112.740 122.527 -9.787 RESID 64 (Q): HA 4.100 4.100 4.050 0.050 RESID 64 (Q): C 175.950 175.950 176.274 -0.324 RESID 64 (Q): CA 57.690 57.690 57.687 0.003 RESID 64 (Q): CB 27.840 27.840 28.290 -0.450 RESID 64 (Q): H 8.410 8.410 8.775 -0.365 RESID 65 (N): N 117.790 117.790 117.941 -0.151 RESID 65 (N): HA 4.579 4.579 4.661 -0.082 RESID 65 (N): C 177.250 177.250 175.768 1.482 RESID 65 (N): CA 55.120 55.120 54.230 0.890 RESID 65 (N): CB 37.910 37.910 39.626 -1.716 RESID 65 (N): H 8.747 8.747 8.324 0.423 RESID 66 (C): N 112.640 112.640 116.272 -3.632 RESID 66 (C): HA 4.425 4.425 4.166 0.259 RESID 66 (C): C 174.970 174.970 173.890 1.080 RESID 66 (C): CA 55.130 55.130 58.790 -3.660 RESID 66 (C): CB 36.160 36.160 24.570 11.590 RESID 66 (C): H 8.527 8.527 7.885 0.642 RESID 67 (K): N 116.240 116.240 120.531 -4.291 RESID 67 (K): HA 4.177 4.177 4.157 0.020 RESID 67 (K): C 178.480 178.480 176.343 2.137 RESID 67 (K): CA 56.860 56.860 55.544 1.315 RESID 67 (K): CB 32.120 32.120 31.648 0.472 RESID 67 (K): H 8.014 8.014 7.898 0.116 RESID 68 (V): N 126.980 126.980 127.400 -0.420 RESID 68 (V): HA 3.675 3.675 3.974 -0.299 RESID 68 (V): C 174.460 174.460 174.632 -0.172 RESID 68 (V): CA 64.750 64.750 63.310 1.440 RESID 68 (V): CB 30.160 30.160 31.970 -1.810 RESID 68 (V): H 8.967 8.967 7.990 0.977 RESID 69 (I): N 132.540 132.540 128.510 4.030 RESID 69 (I): HA 4.179 4.179 4.606 -0.427 RESID 69 (I): C 175.060 175.060 174.809 0.251 RESID 69 (I): CA 60.560 60.560 59.733 0.827 RESID 69 (I): CB 41.490 41.490 40.916 0.574 RESID 69 (I): H 8.689 8.689 7.970 0.719 RESID 70 (L): N 125.290 125.290 127.228 -1.938 RESID 70 (L): HA 5.298 5.298 5.047 0.251 RESID 70 (L): C 180.800 180.800 178.937 1.863 RESID 70 (L): CA 53.190 53.190 54.035 -0.845 RESID 70 (L): CB 41.150 41.150 43.355 -2.205 RESID 70 (L): H 8.829 8.829 9.297 -0.468 RESID 71 (T): N 115.510 115.510 113.747 1.763 RESID 71 (T): HA 4.094 4.094 4.249 -0.155 RESID 71 (T): C 176.240 176.240 175.827 0.413 RESID 71 (T): CA 63.950 63.950 64.594 -0.644 RESID 71 (T): CB 68.280 68.280 68.778 -0.498 RESID 71 (T): H 8.546 8.546 8.808 -0.262 RESID 72 (N): N 117.010 117.010 118.420 -1.410 RESID 72 (N): HA 4.564 4.564 4.757 -0.193 RESID 72 (N): C 177.340 177.340 175.663 1.677 RESID 72 (N): CA 52.710 52.710 53.407 -0.697 RESID 72 (N): CB 37.220 37.220 38.740 -1.520 RESID 72 (N): H 8.162 8.162 8.188 -0.026 RESID 73 (G): N 106.660 106.660 107.944 -1.284 RESID 73 (G): C 175.020 175.020 173.753 1.267 RESID 73 (G): CA 45.700 45.700 45.420 0.280 RESID 73 (G): H 7.985 7.985 7.978 0.007 RESID 74 (K): N 120.730 120.730 119.617 1.113 RESID 74 (K): HA 4.298 4.298 4.513 -0.215 RESID 74 (K): C 175.720 175.720 176.239 -0.519 RESID 74 (K): CA 55.730 55.730 54.806 0.924 RESID 74 (K): CB 32.490 32.490 33.403 -0.913 RESID 74 (K): H 7.820 7.820 7.717 0.103 RESID 75 (Q): N 119.590 119.590 120.804 -1.214 RESID 75 (Q): HA 4.156 4.156 4.711 -0.555 RESID 75 (Q): C 176.490 176.490 174.742 1.748 RESID 75 (Q): CA 55.580 55.580 54.861 0.719 RESID 75 (Q): CB 29.020 29.020 29.385 -0.365 RESID 75 (Q): H 8.273 8.273 8.788 -0.515 RESID 76 (A): N 129.340 129.340 121.209 8.131 RESID 76 (A): HA 4.166 4.166 3.943 0.223 RESID 76 (A): C 174.920 174.920 174.911 0.009 RESID 76 (A): CA 50.080 50.080 51.465 -1.385 RESID 76 (A): CB 17.880 17.880 17.645 0.235 RESID 76 (A): H 8.698 8.698 7.640 1.058 RESID 77 (P): HA 4.237 4.237 4.382 -0.145 RESID 77 (P): C 178.170 178.170 177.003 1.167 RESID 77 (P): CA 62.170 62.170 61.707 0.463 RESID 77 (P): CB 31.470 31.470 31.435 0.035 RESID 78 (D): N 121.040 121.040 117.284 3.756 RESID 78 (D): HA 4.217 4.217 4.311 -0.094 RESID 78 (D): C 176.610 176.610 175.728 0.882 RESID 78 (D): CA 56.500 56.500 55.863 0.637 RESID 78 (D): CB 40.530 40.530 40.405 0.125 RESID 78 (D): H 8.607 8.607 8.597 0.010 RESID 79 (W): N 114.440 114.440 114.037 0.403 RESID 79 (W): HA 4.492 4.492 4.844 -0.352 RESID 79 (W): C 175.280 175.280 174.699 0.581 RESID 79 (W): CA 54.630 54.630 55.046 -0.416 RESID 79 (W): CB 29.140 29.140 29.910 -0.770 RESID 79 (W): H 6.768 6.768 7.080 -0.312 RESID 80 (L): N 123.450 123.450 124.834 -1.384 RESID 80 (L): HA 4.761 4.761 4.960 -0.199 RESID 80 (L): C 174.270 174.270 175.314 -1.044 RESID 80 (L): CA 54.850 54.850 53.642 1.208 RESID 80 (L): CB 41.890 41.890 41.875 0.015 RESID 80 (L): H 6.577 6.577 6.974 -0.397 RESID 81 (A): N 130.910 130.910 130.037 0.873 RESID 81 (A): HA 4.667 4.667 4.682 -0.015 RESID 81 (A): C 175.210 175.210 175.279 -0.069 RESID 81 (A): CA 50.310 50.310 50.570 -0.260 RESID 81 (A): CB 23.270 23.270 22.507 0.763 RESID 81 (A): H 9.037 9.037 9.030 0.007 RESID 82 (A): N 119.120 119.120 124.788 -5.668 RESID 82 (A): HA 5.677 5.677 5.220 0.457 RESID 82 (A): C 177.280 177.280 176.577 0.703 RESID 82 (A): CA 51.010 51.010 50.905 0.105 RESID 82 (A): CB 22.240 22.240 21.100 1.140 RESID 82 (A): H 8.159 8.159 8.398 -0.239 RESID 83 (E): N 116.910 116.910 122.497 -5.587 RESID 83 (E): HA 4.938 4.938 4.854 0.084 RESID 83 (E): C 172.560 172.560 174.098 -1.538 RESID 83 (E): CA 53.010 53.010 52.784 0.226 RESID 83 (E): CB 32.470 32.470 32.120 0.350 RESID 83 (E): H 8.614 8.614 8.523 0.091 RESID 84 (P): HA 5.513 5.513 4.491 1.022 RESID 84 (P): C 177.340 177.340 175.904 1.436 RESID 84 (P): CA 62.930 62.930 63.449 -0.519 RESID 84 (P): CB 32.420 32.420 31.936 0.484 N HA C CA CB H RESID 9 (R): -0.838 -0.120 1.240 0.638 -0.524 0.181 RESID 10 (E): 1.072 -0.114 1.040 0.906 -0.608 0.520 RESID 11 (N): -0.319 -0.211 0.390 0.454 -0.885 -0.171 RESID 12 (L): -3.421 -0.341 1.534 0.938 1.015 -0.654 RESID 13 (Y): -5.426 -0.004 0.117 0.188 -0.946 -0.251 RESID 14 (F): -1.588 -0.472 1.568 1.739 -1.083 0.154 RESID 15 (Q): 0.901 -0.322 0.766 0.367 -0.981 -0.537 RESID 16 (G): -4.909 ----- 0.177 0.689 ----- -0.769 RESID 17 (H): -6.883 -0.651 -0.180 -0.488 -1.330 0.249 RESID 18 (M): -4.140 -0.205 0.048 1.040 -1.652 -0.120 RESID 19 (A): -2.579 -0.338 0.768 0.604 1.009 -0.520 RESID 20 (A): -2.356 -0.171 -0.052 0.615 -0.942 0.609 RESID 21 (P): ----- 0.155 -0.379 -8.713 0.897 ----- RESID 22 (A): 2.316 -0.172 -0.157 0.839 -0.199 0.375 RESID 23 (R): -1.229 -0.129 1.063 1.080 1.605 0.492 RESID 24 (F): 1.382 -0.277 1.396 0.153 -0.293 1.255 RESID 25 (C): -3.299 -0.006 -1.019 -3.737 10.120 0.148 RESID 26 (V): 3.163 0.166 -0.465 0.036 0.734 0.397 RESID 27 (Y): -3.667 -0.296 0.221 1.075 0.260 -0.723 RESID 28 (Y): -0.497 -0.157 -0.069 0.682 1.340 0.195 RESID 29 (D): -4.210 -0.061 1.697 -0.387 -0.734 -0.054 RESID 30 (G): -1.018 ----- 0.575 -1.202 ----- 0.045 RESID 31 (H): -2.171 -0.214 0.736 0.471 0.320 -0.230 RESID 32 (L): 0.228 0.165 1.020 1.736 -2.639 1.012 RESID 33 (P): ----- -0.472 0.246 0.994 -0.242 ----- RESID 34 (A): -5.209 -0.197 0.845 0.255 0.464 0.203 RESID 35 (T): -7.987 0.257 0.532 -0.670 1.088 -0.309 RESID 36 (R): -0.470 0.312 0.138 0.921 -0.295 0.431 RESID 37 (V): -3.193 0.046 0.578 0.496 2.453 -0.309 RESID 38 (L): 0.064 -0.374 0.462 1.281 0.469 -0.151 RESID 39 (L): -2.893 0.290 -0.438 -0.405 -0.592 0.254 RESID 40 (M): 3.377 -0.150 0.258 1.232 1.796 -0.437 RESID 41 (Y): 4.289 -0.784 -0.417 1.207 -0.318 0.124 RESID 42 (V): 1.172 -0.074 0.222 0.677 0.841 0.151 RESID 43 (R): 1.495 -0.177 0.594 2.041 -0.081 0.113 RESID 44 (I): 1.070 0.012 0.837 2.900 1.708 -0.033 RESID 45 (G): 0.824 ----- 1.674 -0.423 ----- 0.475 RESID 46 (T): -0.967 0.258 -1.118 0.917 0.661 0.072 RESID 47 (T): -3.906 0.137 0.576 -1.075 1.239 -0.570 RESID 48 (A): -1.021 0.073 0.386 -0.064 2.337 -0.233 RESID 49 (T): -2.551 0.196 0.133 0.653 0.201 -0.013 RESID 50 (I): -3.649 0.140 -0.398 0.701 1.957 0.153 RESID 51 (T): -2.632 -0.171 0.952 -0.183 0.381 -0.115 RESID 52 (A): 0.313 -0.157 -0.667 0.457 0.511 -0.108 RESID 53 (R): -3.289 -0.052 1.336 0.453 -0.902 0.128 RESID 54 (G): 0.830 ----- 0.227 0.386 ----- 0.324 RESID 55 (H): -1.207 0.164 -1.347 -1.131 0.858 0.131 RESID 56 (E): -2.344 -0.001 0.544 -0.138 1.019 -0.607 RESID 57 (F): -3.400 0.066 -0.858 -0.344 1.222 -0.114 RESID 58 (E): -0.990 0.453 0.046 0.108 0.199 -0.357 RESID 59 (V): 0.216 0.613 0.756 -0.885 -0.679 -0.351 RESID 60 (E): -5.521 -0.025 0.592 -0.057 -0.557 -0.934 RESID 61 (A): 0.654 0.103 -0.612 -0.817 -0.855 -0.713 RESID 62 (K): 2.852 -0.114 0.606 0.905 1.562 1.221 RESID 63 (D): -5.283 -0.507 -1.037 0.900 -2.705 -0.134 RESID 64 (Q): -9.787 0.050 -0.324 0.003 -0.450 -0.365 RESID 65 (N): -0.151 -0.082 1.482 0.890 -1.716 0.423 RESID 66 (C): -3.632 0.259 1.080 -3.660 11.590 0.642 RESID 67 (K): -4.291 0.020 2.137 1.315 0.472 0.116 RESID 68 (V): -0.420 -0.299 -0.172 1.440 -1.810 0.977 RESID 69 (I): 4.030 -0.427 0.251 0.827 0.574 0.719 RESID 70 (L): -1.938 0.251 1.863 -0.845 -2.205 -0.468 RESID 71 (T): 1.763 -0.155 0.413 -0.644 -0.498 -0.262 RESID 72 (N): -1.410 -0.193 1.677 -0.697 -1.520 -0.026 RESID 73 (G): -1.284 ----- 1.267 0.280 ----- 0.007 RESID 74 (K): 1.113 -0.215 -0.519 0.924 -0.913 0.103 RESID 75 (Q): -1.214 -0.555 1.748 0.719 -0.365 -0.515 RESID 76 (A): 8.131 0.223 0.009 -1.385 0.235 1.058 RESID 77 (P): ----- -0.145 1.167 0.463 0.035 ----- RESID 78 (D): 3.756 -0.094 0.882 0.637 0.125 0.010 RESID 79 (W): 0.403 -0.352 0.581 -0.416 -0.770 -0.312 RESID 80 (L): -1.384 -0.199 -1.044 1.208 0.015 -0.397 RESID 81 (A): 0.873 -0.015 -0.069 -0.260 0.763 0.007 RESID 82 (A): -5.668 0.457 0.703 0.105 1.140 -0.239 RESID 83 (E): -5.587 0.084 -1.538 0.226 0.350 0.091 RESID 84 (P): ----- 1.022 1.436 -0.519 0.484 ----- DATA CS_STAT_INFO N RMS: 3.322 ppm Count: 73 Average Difference: 1.295 +/- 3.080 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 82 Average Difference: 0.025 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 77 Average Difference: -0.405 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 1.448 ppm Count: 77 Average Difference: -0.158 +/- 1.449 ppm DATA CS_STAT_INFO CB RMS: 2.132 ppm Count: 71 Average Difference: -0.335 +/- 2.120 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 73 Average Difference: -0.018 +/- 0.464 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 111.213 -0.493 RESID 8 (G): C 174.650 174.650 174.068 0.582 RESID 8 (G): CA 45.470 45.470 44.731 0.739 RESID 8 (G): H 8.462 8.462 8.494 -0.032 RESID 9 (R): N 120.430 120.430 120.441 -0.011 RESID 9 (R): HA 4.318 4.318 4.423 -0.105 RESID 9 (R): C 176.790 176.790 176.128 0.662 RESID 9 (R): CA 56.340 56.340 55.704 0.636 RESID 9 (R): CB 30.530 30.530 30.728 -0.198 RESID 9 (R): H 8.206 8.206 8.619 -0.413 RESID 10 (E): N 121.220 121.220 120.022 1.198 RESID 10 (E): HA 4.210 4.210 4.111 0.099 RESID 10 (E): C 176.600 176.600 176.248 0.352 RESID 10 (E): CA 57.270 57.270 56.916 0.354 RESID 10 (E): CB 29.780 29.780 29.412 0.368 RESID 10 (E): H 8.562 8.562 8.564 -0.002 RESID 11 (N): N 118.900 118.900 117.215 1.685 RESID 11 (N): HA 4.670 4.670 4.353 0.317 RESID 11 (N): C 175.420 175.420 174.653 0.767 RESID 11 (N): CA 53.450 53.450 53.776 -0.326 RESID 11 (N): CB 38.710 38.710 38.827 -0.117 RESID 11 (N): H 8.337 8.337 7.870 0.467 RESID 12 (L): N 121.830 121.830 122.614 -0.784 RESID 12 (L): HA 4.192 4.192 4.185 0.007 RESID 12 (L): C 177.290 177.290 175.059 2.231 RESID 12 (L): CA 55.630 55.630 53.877 1.754 RESID 12 (L): CB 42.260 42.260 41.589 0.671 RESID 12 (L): H 7.988 7.988 6.994 0.994 RESID 13 (Y): N 119.550 119.550 126.767 -7.217 RESID 13 (Y): HA 4.498 4.498 4.254 0.244 RESID 13 (Y): C 175.950 175.950 176.034 -0.084 RESID 13 (Y): CA 57.930 57.930 58.123 -0.193 RESID 13 (Y): CB 38.590 38.590 37.683 0.907 RESID 13 (Y): H 7.966 7.966 7.865 0.101 RESID 14 (F): N 121.130 121.130 123.301 -2.171 RESID 14 (F): HA 4.524 4.524 4.419 0.105 RESID 14 (F): C 175.820 175.820 176.440 -0.620 RESID 14 (F): CA 57.950 57.950 58.672 -0.722 RESID 14 (F): CB 39.510 39.510 39.361 0.149 RESID 14 (F): H 8.006 8.006 8.530 -0.524 RESID 15 (Q): N 121.840 121.840 126.118 -4.278 RESID 15 (Q): HA 4.185 4.185 4.319 -0.134 RESID 15 (Q): C 176.420 176.420 176.441 -0.021 RESID 15 (Q): CA 56.180 56.180 56.005 0.174 RESID 15 (Q): CB 29.110 29.110 27.333 1.777 RESID 15 (Q): H 8.217 8.217 8.865 -0.648 RESID 16 (G): N 108.430 108.430 110.256 -1.826 RESID 16 (G): C 174.140 174.140 173.004 1.136 RESID 16 (G): CA 45.310 45.310 44.362 0.948 RESID 16 (G): H 7.907 7.907 7.938 -0.031 RESID 17 (H): N 117.990 117.990 120.819 -2.829 RESID 17 (H): HA 3.877 3.877 4.516 -0.639 RESID 17 (H): C 174.610 174.610 174.672 -0.062 RESID 17 (H): CA 55.430 55.430 55.947 -0.516 RESID 17 (H): CB 29.280 29.280 29.965 -0.685 RESID 17 (H): H 8.250 8.250 8.454 -0.204 RESID 18 (M): N 121.430 121.430 128.590 -7.160 RESID 18 (M): HA 4.395 4.395 4.417 -0.022 RESID 18 (M): C 175.750 175.750 174.525 1.225 RESID 18 (M): CA 55.660 55.660 54.221 1.438 RESID 18 (M): CB 32.740 32.740 31.774 0.966 RESID 18 (M): H 8.320 8.320 8.424 -0.104 RESID 19 (A): N 125.550 125.550 129.623 -4.073 RESID 19 (A): HA 4.272 4.272 4.320 -0.048 RESID 19 (A): C 176.950 176.950 177.003 -0.053 RESID 19 (A): CA 52.260 52.260 51.554 0.706 RESID 19 (A): CB 19.130 19.130 19.020 0.110 RESID 19 (A): H 8.262 8.262 8.162 0.100 RESID 20 (A): N 124.430 124.430 128.894 -4.464 RESID 20 (A): HA 4.536 4.536 4.170 0.366 RESID 20 (A): C 175.390 175.390 176.883 -1.493 RESID 20 (A): CA 50.100 50.100 50.860 -0.760 RESID 20 (A): CB 18.420 18.420 18.572 -0.152 RESID 20 (A): H 8.083 8.083 8.327 -0.244 RESID 21 (P): HA 4.450 4.450 4.381 0.069 RESID 21 (P): C 175.770 175.770 175.982 -0.212 RESID 21 (P): CA 55.520 55.520 63.432 -7.912 RESID 21 (P): CB 32.960 32.960 32.117 0.843 RESID 22 (A): N 124.420 124.420 122.004 2.416 RESID 22 (A): HA 4.333 4.333 4.378 -0.045 RESID 22 (A): C 176.920 176.920 177.551 -0.631 RESID 22 (A): CA 52.350 52.350 51.820 0.530 RESID 22 (A): CB 19.190 19.190 20.003 -0.813 RESID 22 (A): H 8.235 8.235 7.405 0.830 RESID 23 (R): N 120.140 120.140 121.341 -1.201 RESID 23 (R): HA 4.343 4.343 4.323 0.020 RESID 23 (R): C 176.220 176.220 175.833 0.387 RESID 23 (R): CA 57.000 57.000 57.885 -0.885 RESID 23 (R): CB 33.490 33.490 31.846 1.644 RESID 23 (R): H 9.271 9.271 8.934 0.337 RESID 24 (F): N 119.130 119.130 115.350 3.780 RESID 24 (F): HA 5.382 5.382 5.420 -0.038 RESID 24 (F): C 175.910 175.910 174.122 1.788 RESID 24 (F): CA 56.850 56.850 56.391 0.459 RESID 24 (F): CB 43.560 43.560 43.661 -0.101 RESID 24 (F): H 9.270 9.270 7.764 1.506 RESID 25 (C): N 116.300 116.300 119.571 -3.271 RESID 25 (C): HA 5.319 5.319 5.370 -0.051 RESID 25 (C): C 172.990 172.990 174.345 -1.355 RESID 25 (C): CA 54.200 54.200 58.072 -3.872 RESID 25 (C): CB 39.740 39.740 28.499 11.241 RESID 25 (C): H 9.254 9.254 9.188 0.066 RESID 26 (V): N 126.290 126.290 124.910 1.380 RESID 26 (V): HA 4.382 4.382 4.567 -0.185 RESID 26 (V): C 174.520 174.520 175.087 -0.567 RESID 26 (V): CA 60.740 60.740 61.433 -0.693 RESID 26 (V): CB 32.380 32.380 32.741 -0.361 RESID 26 (V): H 9.512 9.512 9.111 0.401 RESID 27 (Y): N 123.620 123.620 126.588 -2.968 RESID 27 (Y): HA 5.144 5.144 5.638 -0.494 RESID 27 (Y): C 175.400 175.400 175.357 0.043 RESID 27 (Y): CA 57.100 57.100 56.010 1.090 RESID 27 (Y): CB 40.860 40.860 40.592 0.268 RESID 27 (Y): H 8.240 8.240 8.734 -0.494 RESID 28 (Y): N 119.740 119.740 119.023 0.717 RESID 28 (Y): HA 5.273 5.273 5.360 -0.087 RESID 28 (Y): C 174.590 174.590 174.717 -0.127 RESID 28 (Y): CA 56.900 56.900 56.322 0.578 RESID 28 (Y): CB 44.090 44.090 42.943 1.147 RESID 28 (Y): H 9.448 9.448 9.273 0.175 RESID 29 (D): N 118.650 118.650 123.118 -4.468 RESID 29 (D): HA 5.255 5.255 5.003 0.252 RESID 29 (D): C 177.670 177.670 175.954 1.716 RESID 29 (D): CA 52.800 52.800 54.240 -1.440 RESID 29 (D): CB 41.350 41.350 41.890 -0.540 RESID 29 (D): H 8.995 8.995 9.032 -0.037 RESID 30 (G): N 114.740 114.740 115.385 -0.645 RESID 30 (G): C 173.320 173.320 172.467 0.853 RESID 30 (G): CA 44.110 44.110 44.876 -0.766 RESID 30 (G): H 9.046 9.046 9.111 -0.065 RESID 31 (H): N 113.880 113.880 119.772 -5.892 RESID 31 (H): HA 4.493 4.493 4.596 -0.103 RESID 31 (H): C 175.230 175.230 174.580 0.650 RESID 31 (H): CA 55.980 55.980 56.752 -0.772 RESID 31 (H): CB 30.630 30.630 30.522 0.108 RESID 31 (H): H 8.306 8.306 8.604 -0.298 RESID 32 (L): N 124.060 124.060 121.727 2.333 RESID 32 (L): HA 4.824 4.824 4.724 0.100 RESID 32 (L): C 176.030 176.030 175.631 0.399 RESID 32 (L): CA 52.080 52.080 51.032 1.048 RESID 32 (L): CB 41.540 41.540 43.382 -1.842 RESID 32 (L): H 8.477 8.477 7.729 0.748 RESID 33 (P): HA 3.753 3.753 4.218 -0.465 RESID 33 (P): C 177.880 177.880 176.957 0.923 RESID 33 (P): CA 65.500 65.500 64.583 0.917 RESID 33 (P): CB 31.770 31.770 31.921 -0.151 RESID 34 (A): N 115.220 115.220 118.036 -2.816 RESID 34 (A): HA 4.193 4.193 4.420 -0.227 RESID 34 (A): C 179.120 179.120 178.201 0.919 RESID 34 (A): CA 54.610 54.610 53.370 1.240 RESID 34 (A): CB 19.430 19.430 19.767 -0.338 RESID 34 (A): H 8.193 8.193 7.888 0.305 RESID 35 (T): N 102.120 102.120 112.160 -10.040 RESID 35 (T): HA 4.597 4.597 4.448 0.149 RESID 35 (T): C 175.610 175.610 174.974 0.636 RESID 35 (T): CA 60.400 60.400 61.913 -1.513 RESID 35 (T): CB 70.550 70.550 70.846 -0.296 RESID 35 (T): H 7.187 7.187 7.614 -0.427 RESID 36 (R): N 122.520 122.520 124.073 -1.553 RESID 36 (R): HA 4.763 4.763 4.474 0.289 RESID 36 (R): C 175.220 175.220 176.364 -1.144 RESID 36 (R): CA 56.090 56.090 55.989 0.101 RESID 36 (R): CB 29.880 29.880 30.143 -0.263 RESID 36 (R): H 7.918 7.918 7.975 -0.057 RESID 37 (V): N 122.110 122.110 125.869 -3.759 RESID 37 (V): HA 4.341 4.341 4.323 0.018 RESID 37 (V): C 175.690 175.690 175.281 0.409 RESID 37 (V): CA 61.330 61.330 60.570 0.760 RESID 37 (V): CB 35.050 35.050 32.616 2.434 RESID 37 (V): H 8.603 8.603 8.793 -0.190 RESID 38 (L): N 130.470 130.470 130.117 0.353 RESID 38 (L): HA 3.769 3.769 3.916 -0.147 RESID 38 (L): C 176.510 176.510 175.883 0.627 RESID 38 (L): CA 57.370 57.370 56.337 1.033 RESID 38 (L): CB 41.820 41.820 41.363 0.457 RESID 38 (L): H 8.708 8.708 8.889 -0.181 RESID 39 (L): N 126.440 126.440 128.881 -2.441 RESID 39 (L): HA 4.627 4.627 4.337 0.290 RESID 39 (L): C 176.800 176.800 177.108 -0.308 RESID 39 (L): CA 55.730 55.730 55.875 -0.145 RESID 39 (L): CB 42.330 42.330 42.974 -0.644 RESID 39 (L): H 9.254 9.254 8.984 0.270 RESID 40 (M): N 114.550 114.550 111.637 2.913 RESID 40 (M): HA 4.471 4.471 4.443 0.028 RESID 40 (M): C 173.750 173.750 173.546 0.204 RESID 40 (M): CA 56.040 56.040 54.650 1.390 RESID 40 (M): CB 36.880 36.880 34.944 1.936 RESID 40 (M): H 7.054 7.054 7.456 -0.402 RESID 41 (Y): N 123.270 123.270 119.528 3.742 RESID 41 (Y): HA 4.813 4.813 4.601 0.212 RESID 41 (Y): C 175.680 175.680 175.909 -0.229 RESID 41 (Y): CA 57.940 57.940 57.752 0.188 RESID 41 (Y): CB 39.460 39.460 37.909 1.551 RESID 41 (Y): H 8.563 8.563 8.317 0.246 RESID 42 (V): N 123.930 123.930 125.166 -1.236 RESID 42 (V): HA 4.409 4.409 4.476 -0.067 RESID 42 (V): C 175.600 175.600 175.455 0.145 RESID 42 (V): CA 61.480 61.480 61.150 0.330 RESID 42 (V): CB 35.310 35.310 33.817 1.493 RESID 42 (V): H 9.442 9.442 9.221 0.221 RESID 43 (R): N 129.290 129.290 128.321 0.969 RESID 43 (R): HA 3.924 3.924 4.324 -0.400 RESID 43 (R): C 177.010 177.010 176.606 0.404 RESID 43 (R): CA 56.760 56.760 56.160 0.600 RESID 43 (R): CB 29.980 29.980 30.544 -0.564 RESID 43 (R): H 8.940 8.940 8.997 -0.057 RESID 44 (I): N 128.260 128.260 126.130 2.130 RESID 44 (I): HA 3.686 3.686 4.068 -0.382 RESID 44 (I): C 177.020 177.020 177.091 -0.071 RESID 44 (I): CA 64.930 64.930 61.742 3.188 RESID 44 (I): CB 37.240 37.240 35.487 1.753 RESID 44 (I): H 8.345 8.345 8.226 0.119 RESID 45 (G): N 115.530 115.530 116.632 -1.102 RESID 45 (G): C 174.860 174.860 173.912 0.948 RESID 45 (G): CA 44.240 44.240 44.933 -0.693 RESID 45 (G): H 9.423 9.423 9.208 0.215 RESID 46 (T): N 111.410 111.410 114.596 -3.186 RESID 46 (T): HA 4.974 4.974 4.709 0.265 RESID 46 (T): C 172.310 172.310 172.813 -0.503 RESID 46 (T): CA 60.280 60.280 60.431 -0.151 RESID 46 (T): CB 72.160 72.160 71.316 0.844 RESID 46 (T): H 7.925 7.925 7.909 0.016 RESID 47 (T): N 109.430 109.430 113.271 -3.841 RESID 47 (T): HA 5.383 5.383 5.355 0.028 RESID 47 (T): C 174.560 174.560 173.849 0.711 RESID 47 (T): CA 59.240 59.240 59.880 -0.640 RESID 47 (T): CB 71.840 71.840 70.916 0.924 RESID 47 (T): H 7.784 7.784 8.237 -0.453 RESID 48 (A): N 122.630 122.630 124.700 -2.070 RESID 48 (A): HA 4.658 4.658 4.650 0.008 RESID 48 (A): C 175.620 175.620 175.350 0.270 RESID 48 (A): CA 51.600 51.600 51.923 -0.323 RESID 48 (A): CB 24.410 24.410 21.908 2.502 RESID 48 (A): H 8.681 8.681 8.999 -0.318 RESID 49 (T): N 116.020 116.020 117.614 -1.594 RESID 49 (T): HA 4.914 4.914 5.135 -0.221 RESID 49 (T): C 174.400 174.400 174.028 0.372 RESID 49 (T): CA 62.320 62.320 61.859 0.461 RESID 49 (T): CB 69.260 69.260 68.710 0.550 RESID 49 (T): H 8.347 8.347 8.363 -0.016 RESID 50 (I): N 126.050 126.050 128.729 -2.679 RESID 50 (I): HA 4.436 4.436 4.286 0.150 RESID 50 (I): C 175.080 175.080 175.490 -0.410 RESID 50 (I): CA 59.510 59.510 59.075 0.435 RESID 50 (I): CB 40.670 40.670 38.997 1.673 RESID 50 (I): H 9.199 9.199 9.036 0.163 RESID 51 (T): N 120.630 120.630 122.458 -1.828 RESID 51 (T): HA 5.312 5.312 5.529 -0.217 RESID 51 (T): C 174.250 174.250 173.394 0.856 RESID 51 (T): CA 61.030 61.030 61.203 -0.173 RESID 51 (T): CB 69.850 69.850 70.336 -0.486 RESID 51 (T): H 8.500 8.500 8.536 -0.036 RESID 52 (A): N 127.710 127.710 127.718 -0.008 RESID 52 (A): HA 4.711 4.711 4.948 -0.237 RESID 52 (A): C 176.530 176.530 176.800 -0.270 RESID 52 (A): CA 51.980 51.980 51.499 0.481 RESID 52 (A): CB 22.720 22.720 21.716 1.004 RESID 52 (A): H 9.202 9.202 9.133 0.069 RESID 53 (R): N 118.780 118.780 122.320 -3.540 RESID 53 (R): HA 3.856 3.856 3.964 -0.108 RESID 53 (R): C 177.070 177.070 175.949 1.121 RESID 53 (R): CA 57.030 57.030 56.718 0.312 RESID 53 (R): CB 27.040 27.040 27.889 -0.848 RESID 53 (R): H 9.303 9.303 9.239 0.064 RESID 54 (G): N 104.070 104.070 103.076 0.994 RESID 54 (G): C 174.110 174.110 174.110 0.000 RESID 54 (G): CA 45.360 45.360 45.062 0.298 RESID 54 (G): H 8.714 8.714 8.450 0.264 RESID 55 (H): N 119.170 119.170 121.524 -2.354 RESID 55 (H): HA 4.776 4.776 4.350 0.426 RESID 55 (H): C 172.310 172.310 173.764 -1.454 RESID 55 (H): CA 54.030 54.030 55.880 -1.850 RESID 55 (H): CB 32.100 32.100 30.175 1.925 RESID 55 (H): H 8.227 8.227 8.377 -0.150 RESID 56 (E): N 119.640 119.640 123.721 -4.081 RESID 56 (E): HA 5.087 5.087 5.116 -0.029 RESID 56 (E): C 176.150 176.150 175.438 0.712 RESID 56 (E): CA 55.090 55.090 54.830 0.260 RESID 56 (E): CB 31.780 31.780 30.641 1.139 RESID 56 (E): H 8.024 8.024 8.578 -0.554 RESID 57 (F): N 121.660 121.660 125.522 -3.862 RESID 57 (F): HA 4.774 4.774 4.696 0.078 RESID 57 (F): C 173.930 173.930 174.804 -0.874 RESID 57 (F): CA 56.470 56.470 56.617 -0.147 RESID 57 (F): CB 41.450 41.450 40.815 0.635 RESID 57 (F): H 9.219 9.219 9.224 -0.005 RESID 58 (E): N 125.630 125.630 126.389 -0.759 RESID 58 (E): HA 5.224 5.224 4.706 0.518 RESID 58 (E): C 175.820 175.820 175.717 0.103 RESID 58 (E): CA 55.460 55.460 55.611 -0.151 RESID 58 (E): CB 29.950 29.950 29.672 0.278 RESID 58 (E): H 8.597 8.597 9.007 -0.410 RESID 59 (V): N 120.690 120.690 120.403 0.287 RESID 59 (V): HA 5.415 5.415 4.648 0.767 RESID 59 (V): C 174.790 174.790 173.798 0.992 RESID 59 (V): CA 58.550 58.550 59.223 -0.673 RESID 59 (V): CB 34.150 34.150 35.247 -1.097 RESID 59 (V): H 8.809 8.809 9.104 -0.295 RESID 60 (E): N 118.570 118.570 123.431 -4.861 RESID 60 (E): HA 4.617 4.617 4.888 -0.271 RESID 60 (E): C 176.050 176.050 175.462 0.588 RESID 60 (E): CA 54.180 54.180 54.372 -0.192 RESID 60 (E): CB 32.050 32.050 32.369 -0.319 RESID 60 (E): H 8.024 8.024 8.873 -0.849 RESID 61 (A): N 132.630 132.630 132.039 0.591 RESID 61 (A): HA 4.699 4.699 4.756 -0.057 RESID 61 (A): C 176.260 176.260 177.094 -0.834 RESID 61 (A): CA 50.520 50.520 50.814 -0.294 RESID 61 (A): CB 17.710 17.710 18.411 -0.701 RESID 61 (A): H 8.230 8.230 8.844 -0.614 RESID 62 (K): N 126.080 126.080 121.681 4.399 RESID 62 (K): HA 3.998 3.998 4.092 -0.094 RESID 62 (K): C 177.030 177.030 176.105 0.925 RESID 62 (K): CA 59.590 59.590 58.518 1.072 RESID 62 (K): CB 34.540 34.540 32.713 1.827 RESID 62 (K): H 9.070 9.070 7.866 1.204 RESID 63 (D): N 110.550 110.550 115.251 -4.701 RESID 63 (D): HA 4.386 4.386 4.635 -0.249 RESID 63 (D): C 175.810 175.810 175.938 -0.128 RESID 63 (D): CA 53.150 53.150 52.823 0.327 RESID 63 (D): CB 41.250 41.250 43.603 -2.353 RESID 63 (D): H 7.507 7.507 7.516 -0.009 RESID 64 (Q): N 112.740 112.740 119.241 -6.501 RESID 64 (Q): HA 4.100 4.100 4.094 0.006 RESID 64 (Q): C 175.950 175.950 176.431 -0.481 RESID 64 (Q): CA 57.690 57.690 57.228 0.462 RESID 64 (Q): CB 27.840 27.840 28.205 -0.365 RESID 64 (Q): H 8.410 8.410 8.568 -0.158 RESID 65 (N): N 117.790 117.790 116.861 0.929 RESID 65 (N): HA 4.579 4.579 4.676 -0.097 RESID 65 (N): C 177.250 177.250 175.472 1.778 RESID 65 (N): CA 55.120 55.120 53.727 1.393 RESID 65 (N): CB 37.910 37.910 39.442 -1.532 RESID 65 (N): H 8.747 8.747 8.350 0.397 RESID 66 (C): N 112.640 112.640 114.533 -1.893 RESID 66 (C): HA 4.425 4.425 4.172 0.253 RESID 66 (C): C 174.970 174.970 174.120 0.850 RESID 66 (C): CA 55.130 55.130 58.785 -3.655 RESID 66 (C): CB 36.160 36.160 24.813 11.347 RESID 66 (C): H 8.527 8.527 7.760 0.767 RESID 67 (K): N 116.240 116.240 119.658 -3.418 RESID 67 (K): HA 4.177 4.177 4.344 -0.167 RESID 67 (K): C 178.480 178.480 175.931 2.549 RESID 67 (K): CA 56.860 56.860 54.962 1.898 RESID 67 (K): CB 32.120 32.120 31.568 0.552 RESID 67 (K): H 8.014 8.014 7.961 0.053 RESID 68 (V): N 126.980 126.980 126.854 0.126 RESID 68 (V): HA 3.675 3.675 3.973 -0.298 RESID 68 (V): C 174.460 174.460 174.534 -0.074 RESID 68 (V): CA 64.750 64.750 62.924 1.826 RESID 68 (V): CB 30.160 30.160 32.360 -2.200 RESID 68 (V): H 8.967 8.967 7.935 1.032 RESID 69 (I): N 132.540 132.540 129.539 3.001 RESID 69 (I): HA 4.179 4.179 4.566 -0.387 RESID 69 (I): C 175.060 175.060 174.715 0.345 RESID 69 (I): CA 60.560 60.560 59.757 0.803 RESID 69 (I): CB 41.490 41.490 41.297 0.193 RESID 69 (I): H 8.689 8.689 7.695 0.994 RESID 70 (L): N 125.290 125.290 127.163 -1.873 RESID 70 (L): HA 5.298 5.298 4.728 0.570 RESID 70 (L): C 180.800 180.800 179.075 1.725 RESID 70 (L): CA 53.190 53.190 54.897 -1.707 RESID 70 (L): CB 41.150 41.150 42.761 -1.611 RESID 70 (L): H 8.829 8.829 9.230 -0.401 RESID 71 (T): N 115.510 115.510 115.336 0.174 RESID 71 (T): HA 4.094 4.094 4.116 -0.022 RESID 71 (T): C 176.240 176.240 175.864 0.376 RESID 71 (T): CA 63.950 63.950 65.089 -1.139 RESID 71 (T): CB 68.280 68.280 68.565 -0.285 RESID 71 (T): H 8.546 8.546 8.537 0.009 RESID 72 (N): N 117.010 117.010 118.730 -1.720 RESID 72 (N): HA 4.564 4.564 4.734 -0.170 RESID 72 (N): C 177.340 177.340 175.921 1.419 RESID 72 (N): CA 52.710 52.710 53.553 -0.843 RESID 72 (N): CB 37.220 37.220 38.846 -1.626 RESID 72 (N): H 8.162 8.162 8.186 -0.024 RESID 73 (G): N 106.660 106.660 107.934 -1.274 RESID 73 (G): C 175.020 175.020 173.745 1.275 RESID 73 (G): CA 45.700 45.700 45.281 0.419 RESID 73 (G): H 7.985 7.985 8.045 -0.060 RESID 74 (K): N 120.730 120.730 120.246 0.484 RESID 74 (K): HA 4.298 4.298 4.653 -0.355 RESID 74 (K): C 175.720 175.720 175.539 0.181 RESID 74 (K): CA 55.730 55.730 54.331 1.399 RESID 74 (K): CB 32.490 32.490 33.963 -1.473 RESID 74 (K): H 7.820 7.820 7.573 0.247 RESID 75 (Q): N 119.590 119.590 120.685 -1.095 RESID 75 (Q): HA 4.156 4.156 4.511 -0.354 RESID 75 (Q): C 176.490 176.490 175.526 0.964 RESID 75 (Q): CA 55.580 55.580 55.140 0.440 RESID 75 (Q): CB 29.020 29.020 30.528 -1.508 RESID 75 (Q): H 8.273 8.273 8.606 -0.333 RESID 76 (A): N 129.340 129.340 128.030 1.310 RESID 76 (A): HA 4.166 4.166 4.435 -0.269 RESID 76 (A): C 174.920 174.920 175.533 -0.613 RESID 76 (A): CA 50.080 50.080 50.017 0.064 RESID 76 (A): CB 17.880 17.880 18.151 -0.271 RESID 76 (A): H 8.698 8.698 8.066 0.632 RESID 77 (P): HA 4.237 4.237 4.320 -0.083 RESID 77 (P): C 178.170 178.170 176.816 1.354 RESID 77 (P): CA 62.170 62.170 61.833 0.337 RESID 77 (P): CB 31.470 31.470 31.736 -0.266 RESID 78 (D): N 121.040 121.040 119.930 1.110 RESID 78 (D): HA 4.217 4.217 4.319 -0.102 RESID 78 (D): C 176.610 176.610 177.371 -0.761 RESID 78 (D): CA 56.500 56.500 57.309 -0.809 RESID 78 (D): CB 40.530 40.530 40.630 -0.100 RESID 78 (D): H 8.607 8.607 8.596 0.011 RESID 79 (W): N 114.440 114.440 115.156 -0.716 RESID 79 (W): HA 4.492 4.492 4.537 -0.045 RESID 79 (W): C 175.280 175.280 175.311 -0.031 RESID 79 (W): CA 54.630 54.630 56.283 -1.653 RESID 79 (W): CB 29.140 29.140 28.951 0.189 RESID 79 (W): H 6.768 6.768 7.698 -0.930 RESID 80 (L): N 123.450 123.450 123.691 -0.241 RESID 80 (L): HA 4.761 4.761 4.854 -0.093 RESID 80 (L): C 174.270 174.270 175.537 -1.267 RESID 80 (L): CA 54.850 54.850 53.586 1.264 RESID 80 (L): CB 41.890 41.890 41.220 0.670 RESID 80 (L): H 6.577 6.577 6.919 -0.342 RESID 81 (A): N 130.910 130.910 130.265 0.645 RESID 81 (A): HA 4.667 4.667 4.681 -0.014 RESID 81 (A): C 175.210 175.210 175.412 -0.202 RESID 81 (A): CA 50.310 50.310 50.757 -0.447 RESID 81 (A): CB 23.270 23.270 22.046 1.224 RESID 81 (A): H 9.037 9.037 8.868 0.169 RESID 82 (A): N 119.120 119.120 125.125 -6.005 RESID 82 (A): HA 5.677 5.677 5.259 0.418 RESID 82 (A): C 177.280 177.280 176.156 1.124 RESID 82 (A): CA 51.010 51.010 50.871 0.139 RESID 82 (A): CB 22.240 22.240 21.003 1.237 RESID 82 (A): H 8.159 8.159 8.339 -0.180 RESID 83 (E): N 116.910 116.910 122.704 -5.794 RESID 83 (E): HA 4.938 4.938 4.896 0.042 RESID 83 (E): C 172.560 172.560 174.473 -1.913 RESID 83 (E): CA 53.010 53.010 52.643 0.367 RESID 83 (E): CB 32.470 32.470 31.986 0.484 RESID 83 (E): H 8.614 8.614 8.491 0.123 RESID 84 (P): HA 5.513 5.513 4.533 0.980 RESID 84 (P): C 177.340 177.340 175.769 1.571 RESID 84 (P): CA 62.930 62.930 63.605 -0.675 RESID 84 (P): CB 32.420 32.420 32.127 0.293 N HA C CA CB H RESID 9 (R): -0.011 -0.105 0.662 0.636 -0.198 -0.413 RESID 10 (E): 1.198 0.099 0.352 0.354 0.368 -0.002 RESID 11 (N): 1.685 0.317 0.767 -0.326 -0.117 0.467 RESID 12 (L): -0.784 0.007 2.231 1.754 0.671 0.994 RESID 13 (Y): -7.217 0.244 -0.084 -0.193 0.907 0.101 RESID 14 (F): -2.171 0.105 -0.620 -0.722 0.149 -0.524 RESID 15 (Q): -4.278 -0.134 -0.021 0.174 1.777 -0.648 RESID 16 (G): -1.826 ----- 1.136 0.948 ----- -0.031 RESID 17 (H): -2.829 -0.639 -0.062 -0.516 -0.685 -0.204 RESID 18 (M): -7.160 -0.022 1.225 1.438 0.966 -0.104 RESID 19 (A): -4.073 -0.048 -0.053 0.706 0.110 0.100 RESID 20 (A): -4.464 0.366 -1.493 -0.760 -0.152 -0.244 RESID 21 (P): ----- 0.069 -0.212 -7.912 0.843 ----- RESID 22 (A): 2.416 -0.045 -0.631 0.530 -0.813 0.830 RESID 23 (R): -1.201 0.020 0.387 -0.885 1.644 0.337 RESID 24 (F): 3.780 -0.038 1.788 0.459 -0.101 1.506 RESID 25 (C): -3.271 -0.051 -1.355 -3.872 11.241 0.066 RESID 26 (V): 1.380 -0.185 -0.567 -0.693 -0.361 0.401 RESID 27 (Y): -2.968 -0.494 0.043 1.090 0.268 -0.494 RESID 28 (Y): 0.717 -0.087 -0.127 0.578 1.147 0.175 RESID 29 (D): -4.468 0.252 1.716 -1.440 -0.540 -0.037 RESID 30 (G): -0.645 ----- 0.853 -0.766 ----- -0.065 RESID 31 (H): -5.892 -0.103 0.650 -0.772 0.108 -0.298 RESID 32 (L): 2.333 0.100 0.399 1.048 -1.842 0.748 RESID 33 (P): ----- -0.465 0.923 0.917 -0.151 ----- RESID 34 (A): -2.816 -0.227 0.919 1.240 -0.338 0.305 RESID 35 (T): -10.040 0.149 0.636 -1.513 -0.296 -0.427 RESID 36 (R): -1.553 0.289 -1.144 0.101 -0.263 -0.057 RESID 37 (V): -3.759 0.018 0.409 0.760 2.434 -0.190 RESID 38 (L): 0.353 -0.147 0.627 1.033 0.457 -0.181 RESID 39 (L): -2.441 0.290 -0.308 -0.145 -0.644 0.270 RESID 40 (M): 2.913 0.028 0.204 1.390 1.936 -0.402 RESID 41 (Y): 3.742 0.212 -0.229 0.188 1.551 0.246 RESID 42 (V): -1.236 -0.067 0.145 0.330 1.493 0.221 RESID 43 (R): 0.969 -0.400 0.404 0.600 -0.564 -0.057 RESID 44 (I): 2.130 -0.382 -0.071 3.188 1.753 0.119 RESID 45 (G): -1.102 ----- 0.948 -0.693 ----- 0.215 RESID 46 (T): -3.186 0.265 -0.503 -0.151 0.844 0.016 RESID 47 (T): -3.841 0.028 0.711 -0.640 0.924 -0.453 RESID 48 (A): -2.070 0.008 0.270 -0.323 2.502 -0.318 RESID 49 (T): -1.594 -0.221 0.372 0.461 0.550 -0.016 RESID 50 (I): -2.679 0.150 -0.410 0.435 1.673 0.163 RESID 51 (T): -1.828 -0.217 0.856 -0.173 -0.486 -0.036 RESID 52 (A): -0.008 -0.237 -0.270 0.481 1.004 0.069 RESID 53 (R): -3.540 -0.108 1.121 0.312 -0.848 0.064 RESID 54 (G): 0.994 ----- 0.000 0.298 ----- 0.264 RESID 55 (H): -2.354 0.426 -1.454 -1.850 1.925 -0.150 RESID 56 (E): -4.081 -0.029 0.712 0.260 1.139 -0.554 RESID 57 (F): -3.862 0.078 -0.874 -0.147 0.635 -0.005 RESID 58 (E): -0.759 0.518 0.103 -0.151 0.278 -0.410 RESID 59 (V): 0.287 0.767 0.992 -0.673 -1.097 -0.295 RESID 60 (E): -4.861 -0.271 0.588 -0.192 -0.319 -0.849 RESID 61 (A): 0.591 -0.057 -0.834 -0.294 -0.701 -0.614 RESID 62 (K): 4.399 -0.094 0.925 1.072 1.827 1.204 RESID 63 (D): -4.701 -0.249 -0.128 0.327 -2.353 -0.009 RESID 64 (Q): -6.501 0.006 -0.481 0.462 -0.365 -0.158 RESID 65 (N): 0.929 -0.097 1.778 1.393 -1.532 0.397 RESID 66 (C): -1.893 0.253 0.850 -3.655 11.347 0.767 RESID 67 (K): -3.418 -0.167 2.549 1.898 0.552 0.053 RESID 68 (V): 0.126 -0.298 -0.074 1.826 -2.200 1.032 RESID 69 (I): 3.001 -0.387 0.345 0.803 0.193 0.994 RESID 70 (L): -1.873 0.570 1.725 -1.707 -1.611 -0.401 RESID 71 (T): 0.174 -0.022 0.376 -1.139 -0.285 0.009 RESID 72 (N): -1.720 -0.170 1.419 -0.843 -1.626 -0.024 RESID 73 (G): -1.274 ----- 1.275 0.419 ----- -0.060 RESID 74 (K): 0.484 -0.355 0.181 1.399 -1.473 0.247 RESID 75 (Q): -1.095 -0.354 0.964 0.440 -1.508 -0.333 RESID 76 (A): 1.310 -0.269 -0.613 0.064 -0.271 0.632 RESID 77 (P): ----- -0.083 1.354 0.337 -0.266 ----- RESID 78 (D): 1.110 -0.102 -0.761 -0.809 -0.100 0.011 RESID 79 (W): -0.716 -0.045 -0.031 -1.653 0.189 -0.930 RESID 80 (L): -0.241 -0.093 -1.267 1.264 0.670 -0.342 RESID 81 (A): 0.645 -0.014 -0.202 -0.447 1.224 0.169 RESID 82 (A): -6.005 0.418 1.124 0.139 1.237 -0.180 RESID 83 (E): -5.794 0.042 -1.913 0.367 0.484 0.123 RESID 84 (P): ----- 0.980 1.571 -0.675 0.293 ----- DATA CS_STAT_INFO N RMS: 3.216 ppm Count: 73 Average Difference: 1.492 +/- 2.868 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 82 Average Difference: -0.033 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 77 Average Difference: -0.304 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 1.427 ppm Count: 77 Average Difference: 0.027 +/- 1.436 ppm DATA CS_STAT_INFO CB RMS: 2.187 ppm Count: 71 Average Difference: -0.496 +/- 2.145 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 73 Average Difference: -0.038 +/- 0.459 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 109.642 1.078 RESID 8 (G): C 174.650 174.650 173.119 1.531 RESID 8 (G): CA 45.470 45.470 44.406 1.064 RESID 8 (G): H 8.462 8.462 8.248 0.214 RESID 9 (R): N 120.430 120.430 122.443 -2.013 RESID 9 (R): HA 4.318 4.318 4.282 0.036 RESID 9 (R): C 176.790 176.790 175.748 1.042 RESID 9 (R): CA 56.340 56.340 55.767 0.573 RESID 9 (R): CB 30.530 30.530 30.117 0.413 RESID 9 (R): H 8.206 8.206 8.600 -0.394 RESID 10 (E): N 121.220 121.220 124.406 -3.186 RESID 10 (E): HA 4.210 4.210 4.362 -0.152 RESID 10 (E): C 176.600 176.600 175.967 0.633 RESID 10 (E): CA 57.270 57.270 56.338 0.932 RESID 10 (E): CB 29.780 29.780 29.593 0.187 RESID 10 (E): H 8.562 8.562 8.178 0.384 RESID 11 (N): N 118.900 118.900 123.171 -4.271 RESID 11 (N): HA 4.670 4.670 4.784 -0.114 RESID 11 (N): C 175.420 175.420 174.674 0.746 RESID 11 (N): CA 53.450 53.450 52.984 0.466 RESID 11 (N): CB 38.710 38.710 39.238 -0.528 RESID 11 (N): H 8.337 8.337 8.539 -0.202 RESID 12 (L): N 121.830 121.830 125.468 -3.638 RESID 12 (L): HA 4.192 4.192 4.281 -0.089 RESID 12 (L): C 177.290 177.290 176.274 1.016 RESID 12 (L): CA 55.630 55.630 55.581 0.049 RESID 12 (L): CB 42.260 42.260 42.093 0.168 RESID 12 (L): H 7.988 7.988 8.296 -0.308 RESID 13 (Y): N 119.550 119.550 125.666 -6.116 RESID 13 (Y): HA 4.498 4.498 4.472 0.026 RESID 13 (Y): C 175.950 175.950 175.698 0.252 RESID 13 (Y): CA 57.930 57.930 56.508 1.423 RESID 13 (Y): CB 38.590 38.590 40.425 -1.835 RESID 13 (Y): H 7.966 7.966 8.133 -0.167 RESID 14 (F): N 121.130 121.130 121.018 0.112 RESID 14 (F): HA 4.524 4.524 4.355 0.169 RESID 14 (F): C 175.820 175.820 175.701 0.119 RESID 14 (F): CA 57.950 57.950 58.199 -0.249 RESID 14 (F): CB 39.510 39.510 37.893 1.617 RESID 14 (F): H 8.006 8.006 7.814 0.192 RESID 15 (Q): N 121.840 121.840 124.645 -2.805 RESID 15 (Q): HA 4.185 4.185 4.429 -0.244 RESID 15 (Q): C 176.420 176.420 175.888 0.532 RESID 15 (Q): CA 56.180 56.180 55.671 0.509 RESID 15 (Q): CB 29.110 29.110 27.387 1.723 RESID 15 (Q): H 8.217 8.217 8.531 -0.314 RESID 16 (G): N 108.430 108.430 111.952 -3.522 RESID 16 (G): C 174.140 174.140 173.413 0.727 RESID 16 (G): CA 45.310 45.310 45.110 0.200 RESID 16 (G): H 7.907 7.907 7.830 0.077 RESID 17 (H): N 117.990 117.990 121.640 -3.650 RESID 17 (H): HA 3.877 3.877 4.644 -0.767 RESID 17 (H): C 174.610 174.610 176.170 -1.560 RESID 17 (H): CA 55.430 55.430 56.053 -0.623 RESID 17 (H): CB 29.280 29.280 31.435 -2.155 RESID 17 (H): H 8.250 8.250 8.431 -0.181 RESID 18 (M): N 121.430 121.430 123.227 -1.797 RESID 18 (M): HA 4.395 4.395 4.435 -0.040 RESID 18 (M): C 175.750 175.750 175.269 0.481 RESID 18 (M): CA 55.660 55.660 54.853 0.807 RESID 18 (M): CB 32.740 32.740 32.429 0.311 RESID 18 (M): H 8.320 8.320 8.532 -0.212 RESID 19 (A): N 125.550 125.550 129.197 -3.647 RESID 19 (A): HA 4.272 4.272 4.310 -0.038 RESID 19 (A): C 176.950 176.950 177.011 -0.061 RESID 19 (A): CA 52.260 52.260 52.170 0.090 RESID 19 (A): CB 19.130 19.130 19.197 -0.067 RESID 19 (A): H 8.262 8.262 8.057 0.205 RESID 20 (A): N 124.430 124.430 128.430 -4.000 RESID 20 (A): HA 4.536 4.536 4.309 0.227 RESID 20 (A): C 175.390 175.390 176.914 -1.524 RESID 20 (A): CA 50.100 50.100 50.749 -0.650 RESID 20 (A): CB 18.420 18.420 18.614 -0.194 RESID 20 (A): H 8.083 8.083 8.293 -0.210 RESID 21 (P): HA 4.450 4.450 4.271 0.179 RESID 21 (P): C 175.770 175.770 176.096 -0.326 RESID 21 (P): CA 55.520 55.520 63.552 -8.032 RESID 21 (P): CB 32.960 32.960 32.250 0.710 RESID 22 (A): N 124.420 124.420 121.550 2.870 RESID 22 (A): HA 4.333 4.333 4.485 -0.152 RESID 22 (A): C 176.920 176.920 177.296 -0.376 RESID 22 (A): CA 52.350 52.350 51.630 0.720 RESID 22 (A): CB 19.190 19.190 19.938 -0.748 RESID 22 (A): H 8.235 8.235 7.536 0.699 RESID 23 (R): N 120.140 120.140 120.733 -0.593 RESID 23 (R): HA 4.343 4.343 4.604 -0.261 RESID 23 (R): C 176.220 176.220 176.215 0.005 RESID 23 (R): CA 57.000 57.000 57.133 -0.133 RESID 23 (R): CB 33.490 33.490 32.968 0.523 RESID 23 (R): H 9.271 9.271 9.127 0.144 RESID 24 (F): N 119.130 119.130 117.653 1.477 RESID 24 (F): HA 5.382 5.382 5.673 -0.291 RESID 24 (F): C 175.910 175.910 174.454 1.456 RESID 24 (F): CA 56.850 56.850 56.314 0.536 RESID 24 (F): CB 43.560 43.560 43.832 -0.272 RESID 24 (F): H 9.270 9.270 8.683 0.587 RESID 25 (C): N 116.300 116.300 118.585 -2.285 RESID 25 (C): HA 5.319 5.319 5.455 -0.136 RESID 25 (C): C 172.990 172.990 174.115 -1.125 RESID 25 (C): CA 54.200 54.200 57.829 -3.629 RESID 25 (C): CB 39.740 39.740 29.734 10.006 RESID 25 (C): H 9.254 9.254 9.354 -0.100 RESID 26 (V): N 126.290 126.290 123.021 3.269 RESID 26 (V): HA 4.382 4.382 4.387 -0.005 RESID 26 (V): C 174.520 174.520 174.986 -0.466 RESID 26 (V): CA 60.740 60.740 61.015 -0.275 RESID 26 (V): CB 32.380 32.380 32.534 -0.154 RESID 26 (V): H 9.512 9.512 8.910 0.602 RESID 27 (Y): N 123.620 123.620 126.353 -2.733 RESID 27 (Y): HA 5.144 5.144 5.695 -0.551 RESID 27 (Y): C 175.400 175.400 175.408 -0.008 RESID 27 (Y): CA 57.100 57.100 55.570 1.530 RESID 27 (Y): CB 40.860 40.860 40.383 0.478 RESID 27 (Y): H 8.240 8.240 9.029 -0.789 RESID 28 (Y): N 119.740 119.740 119.745 -0.005 RESID 28 (Y): HA 5.273 5.273 5.216 0.057 RESID 28 (Y): C 174.590 174.590 174.627 -0.037 RESID 28 (Y): CA 56.900 56.900 56.272 0.628 RESID 28 (Y): CB 44.090 44.090 42.745 1.345 RESID 28 (Y): H 9.448 9.448 9.261 0.187 RESID 29 (D): N 118.650 118.650 122.754 -4.104 RESID 29 (D): HA 5.255 5.255 4.991 0.264 RESID 29 (D): C 177.670 177.670 176.070 1.600 RESID 29 (D): CA 52.800 52.800 54.291 -1.491 RESID 29 (D): CB 41.350 41.350 41.461 -0.111 RESID 29 (D): H 8.995 8.995 9.070 -0.075 RESID 30 (G): N 114.740 114.740 115.933 -1.193 RESID 30 (G): C 173.320 173.320 172.904 0.416 RESID 30 (G): CA 44.110 44.110 45.105 -0.995 RESID 30 (G): H 9.046 9.046 8.841 0.205 RESID 31 (H): N 113.880 113.880 116.300 -2.420 RESID 31 (H): HA 4.493 4.493 4.595 -0.102 RESID 31 (H): C 175.230 175.230 174.503 0.727 RESID 31 (H): CA 55.980 55.980 55.694 0.286 RESID 31 (H): CB 30.630 30.630 29.973 0.657 RESID 31 (H): H 8.306 8.306 8.454 -0.148 RESID 32 (L): N 124.060 124.060 123.128 0.932 RESID 32 (L): HA 4.824 4.824 4.600 0.224 RESID 32 (L): C 176.030 176.030 176.135 -0.105 RESID 32 (L): CA 52.080 52.080 50.539 1.541 RESID 32 (L): CB 41.540 41.540 43.377 -1.837 RESID 32 (L): H 8.477 8.477 7.440 1.037 RESID 33 (P): HA 3.753 3.753 4.143 -0.390 RESID 33 (P): C 177.880 177.880 177.523 0.357 RESID 33 (P): CA 65.500 65.500 65.046 0.454 RESID 33 (P): CB 31.770 31.770 31.720 0.051 RESID 34 (A): N 115.220 115.220 117.912 -2.692 RESID 34 (A): HA 4.193 4.193 4.292 -0.099 RESID 34 (A): C 179.120 179.120 177.943 1.177 RESID 34 (A): CA 54.610 54.610 53.376 1.234 RESID 34 (A): CB 19.430 19.430 18.769 0.661 RESID 34 (A): H 8.193 8.193 8.119 0.074 RESID 35 (T): N 102.120 102.120 112.174 -10.054 RESID 35 (T): HA 4.597 4.597 4.436 0.161 RESID 35 (T): C 175.610 175.610 173.640 1.970 RESID 35 (T): CA 60.400 60.400 61.729 -1.329 RESID 35 (T): CB 70.550 70.550 70.087 0.464 RESID 35 (T): H 7.187 7.187 7.766 -0.579 RESID 36 (R): N 122.520 122.520 122.337 0.183 RESID 36 (R): HA 4.763 4.763 4.946 -0.183 RESID 36 (R): C 175.220 175.220 175.621 -0.401 RESID 36 (R): CA 56.090 56.090 54.985 1.105 RESID 36 (R): CB 29.880 29.880 31.189 -1.308 RESID 36 (R): H 7.918 7.918 7.606 0.312 RESID 37 (V): N 122.110 122.110 124.657 -2.547 RESID 37 (V): HA 4.341 4.341 4.271 0.070 RESID 37 (V): C 175.690 175.690 175.263 0.427 RESID 37 (V): CA 61.330 61.330 60.584 0.746 RESID 37 (V): CB 35.050 35.050 32.916 2.134 RESID 37 (V): H 8.603 8.603 8.588 0.015 RESID 38 (L): N 130.470 130.470 129.906 0.564 RESID 38 (L): HA 3.769 3.769 3.997 -0.228 RESID 38 (L): C 176.510 176.510 175.971 0.539 RESID 38 (L): CA 57.370 57.370 56.312 1.058 RESID 38 (L): CB 41.820 41.820 41.405 0.415 RESID 38 (L): H 8.708 8.708 8.854 -0.146 RESID 39 (L): N 126.440 126.440 128.884 -2.444 RESID 39 (L): HA 4.627 4.627 4.374 0.253 RESID 39 (L): C 176.800 176.800 177.156 -0.356 RESID 39 (L): CA 55.730 55.730 55.946 -0.216 RESID 39 (L): CB 42.330 42.330 43.063 -0.733 RESID 39 (L): H 9.254 9.254 9.021 0.233 RESID 40 (M): N 114.550 114.550 111.394 3.156 RESID 40 (M): HA 4.471 4.471 4.687 -0.216 RESID 40 (M): C 173.750 173.750 173.526 0.224 RESID 40 (M): CA 56.040 56.040 54.831 1.210 RESID 40 (M): CB 36.880 36.880 35.347 1.532 RESID 40 (M): H 7.054 7.054 7.499 -0.445 RESID 41 (Y): N 123.270 123.270 119.279 3.991 RESID 41 (Y): HA 4.813 4.813 5.709 -0.896 RESID 41 (Y): C 175.680 175.680 175.751 -0.071 RESID 41 (Y): CA 57.940 57.940 56.942 0.998 RESID 41 (Y): CB 39.460 39.460 39.775 -0.315 RESID 41 (Y): H 8.563 8.563 8.613 -0.050 RESID 42 (V): N 123.930 123.930 121.191 2.739 RESID 42 (V): HA 4.409 4.409 4.470 -0.061 RESID 42 (V): C 175.600 175.600 174.897 0.703 RESID 42 (V): CA 61.480 61.480 60.958 0.522 RESID 42 (V): CB 35.310 35.310 35.052 0.258 RESID 42 (V): H 9.442 9.442 9.290 0.152 RESID 43 (R): N 129.290 129.290 124.741 4.549 RESID 43 (R): HA 3.924 3.924 4.578 -0.654 RESID 43 (R): C 177.010 177.010 177.035 -0.025 RESID 43 (R): CA 56.760 56.760 54.478 2.282 RESID 43 (R): CB 29.980 29.980 30.471 -0.491 RESID 43 (R): H 8.940 8.940 8.515 0.425 RESID 44 (I): N 128.260 128.260 123.965 4.295 RESID 44 (I): HA 3.686 3.686 3.887 -0.201 RESID 44 (I): C 177.020 177.020 177.202 -0.182 RESID 44 (I): CA 64.930 64.930 62.256 2.674 RESID 44 (I): CB 37.240 37.240 35.199 2.041 RESID 44 (I): H 8.345 8.345 8.288 0.057 RESID 45 (G): N 115.530 115.530 116.693 -1.163 RESID 45 (G): C 174.860 174.860 173.838 1.022 RESID 45 (G): CA 44.240 44.240 44.733 -0.492 RESID 45 (G): H 9.423 9.423 9.086 0.337 RESID 46 (T): N 111.410 111.410 113.589 -2.179 RESID 46 (T): HA 4.974 4.974 4.687 0.287 RESID 46 (T): C 172.310 172.310 173.803 -1.493 RESID 46 (T): CA 60.280 60.280 60.276 0.004 RESID 46 (T): CB 72.160 72.160 70.786 1.374 RESID 46 (T): H 7.925 7.925 7.990 -0.065 RESID 47 (T): N 109.430 109.430 112.969 -3.539 RESID 47 (T): HA 5.383 5.383 5.093 0.290 RESID 47 (T): C 174.560 174.560 173.716 0.844 RESID 47 (T): CA 59.240 59.240 60.365 -1.125 RESID 47 (T): CB 71.840 71.840 70.445 1.395 RESID 47 (T): H 7.784 7.784 8.261 -0.477 RESID 48 (A): N 122.630 122.630 126.148 -3.518 RESID 48 (A): HA 4.658 4.658 4.698 -0.040 RESID 48 (A): C 175.620 175.620 175.602 0.018 RESID 48 (A): CA 51.600 51.600 51.199 0.401 RESID 48 (A): CB 24.410 24.410 22.210 2.200 RESID 48 (A): H 8.681 8.681 8.937 -0.256 RESID 49 (T): N 116.020 116.020 119.076 -3.056 RESID 49 (T): HA 4.914 4.914 4.794 0.120 RESID 49 (T): C 174.400 174.400 173.679 0.721 RESID 49 (T): CA 62.320 62.320 62.067 0.253 RESID 49 (T): CB 69.260 69.260 68.352 0.908 RESID 49 (T): H 8.347 8.347 8.436 -0.089 RESID 50 (I): N 126.050 126.050 128.709 -2.659 RESID 50 (I): HA 4.436 4.436 4.271 0.165 RESID 50 (I): C 175.080 175.080 175.461 -0.381 RESID 50 (I): CA 59.510 59.510 58.958 0.552 RESID 50 (I): CB 40.670 40.670 38.943 1.727 RESID 50 (I): H 9.199 9.199 9.044 0.155 RESID 51 (T): N 120.630 120.630 122.546 -1.916 RESID 51 (T): HA 5.312 5.312 5.497 -0.185 RESID 51 (T): C 174.250 174.250 173.399 0.851 RESID 51 (T): CA 61.030 61.030 61.358 -0.328 RESID 51 (T): CB 69.850 69.850 70.171 -0.321 RESID 51 (T): H 8.500 8.500 8.583 -0.083 RESID 52 (A): N 127.710 127.710 127.586 0.124 RESID 52 (A): HA 4.711 4.711 4.986 -0.275 RESID 52 (A): C 176.530 176.530 176.967 -0.437 RESID 52 (A): CA 51.980 51.980 51.279 0.701 RESID 52 (A): CB 22.720 22.720 21.751 0.969 RESID 52 (A): H 9.202 9.202 9.243 -0.041 RESID 53 (R): N 118.780 118.780 122.238 -3.458 RESID 53 (R): HA 3.856 3.856 4.000 -0.144 RESID 53 (R): C 177.070 177.070 175.883 1.187 RESID 53 (R): CA 57.030 57.030 56.679 0.351 RESID 53 (R): CB 27.040 27.040 27.954 -0.914 RESID 53 (R): H 9.303 9.303 9.250 0.053 RESID 54 (G): N 104.070 104.070 103.642 0.428 RESID 54 (G): C 174.110 174.110 173.706 0.404 RESID 54 (G): CA 45.360 45.360 45.027 0.333 RESID 54 (G): H 8.714 8.714 8.486 0.228 RESID 55 (H): N 119.170 119.170 119.434 -0.264 RESID 55 (H): HA 4.776 4.776 4.632 0.144 RESID 55 (H): C 172.310 172.310 173.564 -1.254 RESID 55 (H): CA 54.030 54.030 54.993 -0.963 RESID 55 (H): CB 32.100 32.100 31.890 0.210 RESID 55 (H): H 8.227 8.227 8.258 -0.031 RESID 56 (E): N 119.640 119.640 121.613 -1.973 RESID 56 (E): HA 5.087 5.087 5.066 0.021 RESID 56 (E): C 176.150 176.150 175.467 0.683 RESID 56 (E): CA 55.090 55.090 55.532 -0.443 RESID 56 (E): CB 31.780 31.780 31.021 0.759 RESID 56 (E): H 8.024 8.024 8.574 -0.550 RESID 57 (F): N 121.660 121.660 124.541 -2.881 RESID 57 (F): HA 4.774 4.774 4.743 0.031 RESID 57 (F): C 173.930 173.930 174.378 -0.448 RESID 57 (F): CA 56.470 56.470 56.855 -0.385 RESID 57 (F): CB 41.450 41.450 41.658 -0.208 RESID 57 (F): H 9.219 9.219 9.298 -0.079 RESID 58 (E): N 125.630 125.630 126.608 -0.978 RESID 58 (E): HA 5.224 5.224 5.170 0.054 RESID 58 (E): C 175.820 175.820 175.863 -0.043 RESID 58 (E): CA 55.460 55.460 54.939 0.521 RESID 58 (E): CB 29.950 29.950 29.952 -0.002 RESID 58 (E): H 8.597 8.597 8.894 -0.297 RESID 59 (V): N 120.690 120.690 120.818 -0.128 RESID 59 (V): HA 5.415 5.415 4.977 0.438 RESID 59 (V): C 174.790 174.790 174.099 0.691 RESID 59 (V): CA 58.550 58.550 59.035 -0.485 RESID 59 (V): CB 34.150 34.150 36.004 -1.854 RESID 59 (V): H 8.809 8.809 9.138 -0.329 RESID 60 (E): N 118.570 118.570 119.692 -1.122 RESID 60 (E): HA 4.617 4.617 4.941 -0.324 RESID 60 (E): C 176.050 176.050 175.789 0.261 RESID 60 (E): CA 54.180 54.180 53.854 0.326 RESID 60 (E): CB 32.050 32.050 31.700 0.350 RESID 60 (E): H 8.024 8.024 9.129 -1.105 RESID 61 (A): N 132.630 132.630 129.614 3.016 RESID 61 (A): HA 4.699 4.699 4.666 0.033 RESID 61 (A): C 176.260 176.260 176.761 -0.501 RESID 61 (A): CA 50.520 50.520 50.846 -0.327 RESID 61 (A): CB 17.710 17.710 18.036 -0.326 RESID 61 (A): H 8.230 8.230 8.974 -0.744 RESID 62 (K): N 126.080 126.080 119.835 6.245 RESID 62 (K): HA 3.998 3.998 4.152 -0.154 RESID 62 (K): C 177.030 177.030 176.076 0.954 RESID 62 (K): CA 59.590 59.590 57.691 1.899 RESID 62 (K): CB 34.540 34.540 32.654 1.886 RESID 62 (K): H 9.070 9.070 7.771 1.299 RESID 63 (D): N 110.550 110.550 118.656 -8.106 RESID 63 (D): HA 4.386 4.386 4.785 -0.399 RESID 63 (D): C 175.810 175.810 176.614 -0.804 RESID 63 (D): CA 53.150 53.150 52.287 0.863 RESID 63 (D): CB 41.250 41.250 43.309 -2.059 RESID 63 (D): H 7.507 7.507 7.609 -0.102 RESID 64 (Q): N 112.740 112.740 123.306 -10.566 RESID 64 (Q): HA 4.100 4.100 4.191 -0.090 RESID 64 (Q): C 175.950 175.950 175.303 0.647 RESID 64 (Q): CA 57.690 57.690 57.600 0.090 RESID 64 (Q): CB 27.840 27.840 28.108 -0.268 RESID 64 (Q): H 8.410 8.410 8.801 -0.391 RESID 65 (N): N 117.790 117.790 116.714 1.076 RESID 65 (N): HA 4.579 4.579 4.902 -0.323 RESID 65 (N): C 177.250 177.250 174.564 2.686 RESID 65 (N): CA 55.120 55.120 52.586 2.534 RESID 65 (N): CB 37.910 37.910 41.093 -3.183 RESID 65 (N): H 8.747 8.747 7.863 0.884 RESID 66 (C): N 112.640 112.640 116.853 -4.213 RESID 66 (C): HA 4.425 4.425 4.199 0.226 RESID 66 (C): C 174.970 174.970 174.297 0.673 RESID 66 (C): CA 55.130 55.130 58.720 -3.590 RESID 66 (C): CB 36.160 36.160 24.594 11.566 RESID 66 (C): H 8.527 8.527 7.953 0.574 RESID 67 (K): N 116.240 116.240 120.802 -4.562 RESID 67 (K): HA 4.177 4.177 4.284 -0.107 RESID 67 (K): C 178.480 178.480 176.005 2.475 RESID 67 (K): CA 56.860 56.860 54.659 2.201 RESID 67 (K): CB 32.120 32.120 31.189 0.931 RESID 67 (K): H 8.014 8.014 8.172 -0.158 RESID 68 (V): N 126.980 126.980 126.090 0.890 RESID 68 (V): HA 3.675 3.675 3.957 -0.282 RESID 68 (V): C 174.460 174.460 174.695 -0.235 RESID 68 (V): CA 64.750 64.750 62.712 2.038 RESID 68 (V): CB 30.160 30.160 31.695 -1.535 RESID 68 (V): H 8.967 8.967 7.782 1.185 RESID 69 (I): N 132.540 132.540 128.521 4.019 RESID 69 (I): HA 4.179 4.179 4.347 -0.168 RESID 69 (I): C 175.060 175.060 174.766 0.294 RESID 69 (I): CA 60.560 60.560 59.597 0.963 RESID 69 (I): CB 41.490 41.490 41.880 -0.390 RESID 69 (I): H 8.689 8.689 7.872 0.817 RESID 70 (L): N 125.290 125.290 125.321 -0.031 RESID 70 (L): HA 5.298 5.298 4.642 0.656 RESID 70 (L): C 180.800 180.800 179.101 1.699 RESID 70 (L): CA 53.190 53.190 55.535 -2.345 RESID 70 (L): CB 41.150 41.150 42.816 -1.666 RESID 70 (L): H 8.829 8.829 9.164 -0.335 RESID 71 (T): N 115.510 115.510 114.528 0.982 RESID 71 (T): HA 4.094 4.094 4.417 -0.323 RESID 71 (T): C 176.240 176.240 175.721 0.519 RESID 71 (T): CA 63.950 63.950 64.572 -0.622 RESID 71 (T): CB 68.280 68.280 68.709 -0.429 RESID 71 (T): H 8.546 8.546 8.845 -0.298 RESID 72 (N): N 117.010 117.010 118.945 -1.935 RESID 72 (N): HA 4.564 4.564 4.732 -0.168 RESID 72 (N): C 177.340 177.340 176.059 1.281 RESID 72 (N): CA 52.710 52.710 53.460 -0.750 RESID 72 (N): CB 37.220 37.220 38.474 -1.254 RESID 72 (N): H 8.162 8.162 8.235 -0.073 RESID 73 (G): N 106.660 106.660 106.712 -0.052 RESID 73 (G): C 175.020 175.020 173.588 1.432 RESID 73 (G): CA 45.700 45.700 45.172 0.528 RESID 73 (G): H 7.985 7.985 7.830 0.155 RESID 74 (K): N 120.730 120.730 119.691 1.039 RESID 74 (K): HA 4.298 4.298 4.524 -0.226 RESID 74 (K): C 175.720 175.720 175.423 0.297 RESID 74 (K): CA 55.730 55.730 54.419 1.311 RESID 74 (K): CB 32.490 32.490 33.866 -1.376 RESID 74 (K): H 7.820 7.820 7.647 0.173 RESID 75 (Q): N 119.590 119.590 121.712 -2.122 RESID 75 (Q): HA 4.156 4.156 4.143 0.013 RESID 75 (Q): C 176.490 176.490 175.601 0.889 RESID 75 (Q): CA 55.580 55.580 56.184 -0.604 RESID 75 (Q): CB 29.020 29.020 29.505 -0.485 RESID 75 (Q): H 8.273 8.273 8.671 -0.398 RESID 76 (A): N 129.340 129.340 129.884 -0.544 RESID 76 (A): HA 4.166 4.166 4.363 -0.197 RESID 76 (A): C 174.920 174.920 175.348 -0.428 RESID 76 (A): CA 50.080 50.080 50.481 -0.401 RESID 76 (A): CB 17.880 17.880 17.870 0.010 RESID 76 (A): H 8.698 8.698 8.115 0.583 RESID 77 (P): HA 4.237 4.237 4.055 0.182 RESID 77 (P): C 178.170 178.170 177.271 0.899 RESID 77 (P): CA 62.170 62.170 63.012 -0.842 RESID 77 (P): CB 31.470 31.470 31.462 0.008 RESID 78 (D): N 121.040 121.040 122.248 -1.208 RESID 78 (D): HA 4.217 4.217 4.203 0.014 RESID 78 (D): C 176.610 176.610 176.869 -0.259 RESID 78 (D): CA 56.500 56.500 56.627 -0.126 RESID 78 (D): CB 40.530 40.530 40.355 0.175 RESID 78 (D): H 8.607 8.607 8.409 0.198 RESID 79 (W): N 114.440 114.440 113.379 1.061 RESID 79 (W): HA 4.492 4.492 4.630 -0.138 RESID 79 (W): C 175.280 175.280 175.470 -0.190 RESID 79 (W): CA 54.630 54.630 55.782 -1.153 RESID 79 (W): CB 29.140 29.140 29.160 -0.020 RESID 79 (W): H 6.768 6.768 7.473 -0.705 RESID 80 (L): N 123.450 123.450 124.280 -0.830 RESID 80 (L): HA 4.761 4.761 4.727 0.034 RESID 80 (L): C 174.270 174.270 175.355 -1.085 RESID 80 (L): CA 54.850 54.850 53.587 1.263 RESID 80 (L): CB 41.890 41.890 40.925 0.965 RESID 80 (L): H 6.577 6.577 6.844 -0.267 RESID 81 (A): N 130.910 130.910 130.245 0.665 RESID 81 (A): HA 4.667 4.667 4.627 0.040 RESID 81 (A): C 175.210 175.210 175.263 -0.053 RESID 81 (A): CA 50.310 50.310 50.795 -0.485 RESID 81 (A): CB 23.270 23.270 21.853 1.417 RESID 81 (A): H 9.037 9.037 8.749 0.288 RESID 82 (A): N 119.120 119.120 126.731 -7.611 RESID 82 (A): HA 5.677 5.677 5.264 0.413 RESID 82 (A): C 177.280 177.280 175.904 1.376 RESID 82 (A): CA 51.010 51.010 50.386 0.624 RESID 82 (A): CB 22.240 22.240 21.072 1.168 RESID 82 (A): H 8.159 8.159 8.364 -0.205 RESID 83 (E): N 116.910 116.910 121.861 -4.951 RESID 83 (E): HA 4.938 4.938 4.947 -0.009 RESID 83 (E): C 172.560 172.560 174.212 -1.652 RESID 83 (E): CA 53.010 53.010 52.202 0.808 RESID 83 (E): CB 32.470 32.470 30.903 1.567 RESID 83 (E): H 8.614 8.614 8.446 0.168 RESID 84 (P): HA 5.513 5.513 4.607 0.906 RESID 84 (P): C 177.340 177.340 175.692 1.648 RESID 84 (P): CA 62.930 62.930 63.649 -0.719 RESID 84 (P): CB 32.420 32.420 31.637 0.783 N HA C CA CB H RESID 9 (R): -2.013 0.036 1.042 0.573 0.413 -0.394 RESID 10 (E): -3.186 -0.152 0.633 0.932 0.187 0.384 RESID 11 (N): -4.271 -0.114 0.746 0.466 -0.528 -0.202 RESID 12 (L): -3.638 -0.089 1.016 0.049 0.168 -0.308 RESID 13 (Y): -6.116 0.026 0.252 1.423 -1.835 -0.167 RESID 14 (F): 0.112 0.169 0.119 -0.249 1.617 0.192 RESID 15 (Q): -2.805 -0.244 0.532 0.509 1.723 -0.314 RESID 16 (G): -3.522 ----- 0.727 0.200 ----- 0.077 RESID 17 (H): -3.650 -0.767 -1.560 -0.623 -2.155 -0.181 RESID 18 (M): -1.797 -0.040 0.481 0.807 0.311 -0.212 RESID 19 (A): -3.647 -0.038 -0.061 0.090 -0.067 0.205 RESID 20 (A): -4.000 0.227 -1.524 -0.650 -0.194 -0.210 RESID 21 (P): ----- 0.179 -0.326 -8.032 0.710 ----- RESID 22 (A): 2.870 -0.152 -0.376 0.720 -0.748 0.699 RESID 23 (R): -0.593 -0.261 0.005 -0.133 0.523 0.144 RESID 24 (F): 1.477 -0.291 1.456 0.536 -0.272 0.587 RESID 25 (C): -2.285 -0.136 -1.125 -3.629 10.006 -0.100 RESID 26 (V): 3.269 -0.005 -0.466 -0.275 -0.154 0.602 RESID 27 (Y): -2.733 -0.551 -0.008 1.530 0.478 -0.789 RESID 28 (Y): -0.005 0.057 -0.037 0.628 1.345 0.187 RESID 29 (D): -4.104 0.264 1.600 -1.491 -0.111 -0.075 RESID 30 (G): -1.193 ----- 0.416 -0.995 ----- 0.205 RESID 31 (H): -2.420 -0.102 0.727 0.286 0.657 -0.148 RESID 32 (L): 0.932 0.224 -0.105 1.541 -1.837 1.037 RESID 33 (P): ----- -0.390 0.357 0.454 0.051 ----- RESID 34 (A): -2.692 -0.099 1.177 1.234 0.661 0.074 RESID 35 (T): -10.054 0.161 1.970 -1.329 0.464 -0.579 RESID 36 (R): 0.183 -0.183 -0.401 1.105 -1.308 0.312 RESID 37 (V): -2.547 0.070 0.427 0.746 2.134 0.015 RESID 38 (L): 0.564 -0.228 0.539 1.058 0.415 -0.146 RESID 39 (L): -2.444 0.253 -0.356 -0.216 -0.733 0.233 RESID 40 (M): 3.156 -0.216 0.224 1.210 1.532 -0.445 RESID 41 (Y): 3.991 -0.896 -0.071 0.998 -0.315 -0.050 RESID 42 (V): 2.739 -0.061 0.703 0.522 0.258 0.152 RESID 43 (R): 4.549 -0.654 -0.025 2.282 -0.491 0.425 RESID 44 (I): 4.295 -0.201 -0.182 2.674 2.041 0.057 RESID 45 (G): -1.163 ----- 1.022 -0.492 ----- 0.337 RESID 46 (T): -2.179 0.287 -1.493 0.004 1.374 -0.065 RESID 47 (T): -3.539 0.290 0.844 -1.125 1.395 -0.477 RESID 48 (A): -3.518 -0.040 0.018 0.401 2.200 -0.256 RESID 49 (T): -3.056 0.120 0.721 0.253 0.908 -0.089 RESID 50 (I): -2.659 0.165 -0.381 0.552 1.727 0.155 RESID 51 (T): -1.916 -0.185 0.851 -0.328 -0.321 -0.083 RESID 52 (A): 0.124 -0.275 -0.437 0.701 0.969 -0.041 RESID 53 (R): -3.458 -0.144 1.187 0.351 -0.914 0.053 RESID 54 (G): 0.428 ----- 0.404 0.333 ----- 0.228 RESID 55 (H): -0.264 0.144 -1.254 -0.963 0.210 -0.031 RESID 56 (E): -1.973 0.021 0.683 -0.443 0.759 -0.550 RESID 57 (F): -2.881 0.031 -0.448 -0.385 -0.208 -0.079 RESID 58 (E): -0.978 0.054 -0.043 0.521 -0.002 -0.297 RESID 59 (V): -0.128 0.438 0.691 -0.485 -1.854 -0.329 RESID 60 (E): -1.122 -0.324 0.261 0.326 0.350 -1.105 RESID 61 (A): 3.016 0.033 -0.501 -0.327 -0.326 -0.744 RESID 62 (K): 6.245 -0.154 0.954 1.899 1.886 1.299 RESID 63 (D): -8.106 -0.399 -0.804 0.863 -2.059 -0.102 RESID 64 (Q): -10.566 -0.090 0.647 0.090 -0.268 -0.391 RESID 65 (N): 1.076 -0.323 2.686 2.534 -3.183 0.884 RESID 66 (C): -4.213 0.226 0.673 -3.590 11.566 0.574 RESID 67 (K): -4.562 -0.107 2.475 2.201 0.931 -0.158 RESID 68 (V): 0.890 -0.282 -0.235 2.038 -1.535 1.185 RESID 69 (I): 4.019 -0.168 0.294 0.963 -0.390 0.817 RESID 70 (L): -0.031 0.656 1.699 -2.345 -1.666 -0.335 RESID 71 (T): 0.982 -0.323 0.519 -0.622 -0.429 -0.298 RESID 72 (N): -1.935 -0.168 1.281 -0.750 -1.254 -0.073 RESID 73 (G): -0.052 ----- 1.432 0.528 ----- 0.155 RESID 74 (K): 1.039 -0.226 0.297 1.311 -1.376 0.173 RESID 75 (Q): -2.122 0.013 0.889 -0.604 -0.485 -0.398 RESID 76 (A): -0.544 -0.197 -0.428 -0.401 0.010 0.583 RESID 77 (P): ----- 0.182 0.899 -0.842 0.008 ----- RESID 78 (D): -1.208 0.014 -0.259 -0.126 0.175 0.198 RESID 79 (W): 1.061 -0.138 -0.190 -1.153 -0.020 -0.705 RESID 80 (L): -0.830 0.034 -1.085 1.263 0.965 -0.267 RESID 81 (A): 0.665 0.040 -0.053 -0.485 1.417 0.288 RESID 82 (A): -7.611 0.413 1.376 0.624 1.168 -0.205 RESID 83 (E): -4.951 -0.009 -1.652 0.808 1.567 0.168 RESID 84 (P): ----- 0.906 1.648 -0.719 0.783 ----- DATA CS_STAT_INFO N RMS: 3.432 ppm Count: 73 Average Difference: 1.322 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 82 Average Difference: 0.011 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 77 Average Difference: -0.328 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 1.476 ppm Count: 77 Average Difference: -0.109 +/- 1.482 ppm DATA CS_STAT_INFO CB RMS: 2.137 ppm Count: 71 Average Difference: -0.409 +/- 2.112 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 73 Average Difference: -0.021 +/- 0.443 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 111.254 -0.534 RESID 8 (G): C 174.650 174.650 173.734 0.916 RESID 8 (G): CA 45.470 45.470 45.017 0.454 RESID 8 (G): H 8.462 8.462 8.481 -0.019 RESID 9 (R): N 120.430 120.430 121.903 -1.473 RESID 9 (R): HA 4.318 4.318 4.372 -0.054 RESID 9 (R): C 176.790 176.790 175.976 0.814 RESID 9 (R): CA 56.340 56.340 55.802 0.538 RESID 9 (R): CB 30.530 30.530 30.442 0.088 RESID 9 (R): H 8.206 8.206 8.373 -0.167 RESID 10 (E): N 121.220 121.220 121.162 0.058 RESID 10 (E): HA 4.210 4.210 4.207 0.003 RESID 10 (E): C 176.600 176.600 175.270 1.330 RESID 10 (E): CA 57.270 57.270 56.373 0.896 RESID 10 (E): CB 29.780 29.780 29.061 0.719 RESID 10 (E): H 8.562 8.562 8.121 0.441 RESID 11 (N): N 118.900 118.900 123.675 -4.775 RESID 11 (N): HA 4.670 4.670 4.755 -0.085 RESID 11 (N): C 175.420 175.420 174.861 0.559 RESID 11 (N): CA 53.450 53.450 52.599 0.851 RESID 11 (N): CB 38.710 38.710 39.417 -0.707 RESID 11 (N): H 8.337 8.337 8.194 0.143 RESID 12 (L): N 121.830 121.830 126.943 -5.113 RESID 12 (L): HA 4.192 4.192 4.039 0.153 RESID 12 (L): C 177.290 177.290 175.427 1.863 RESID 12 (L): CA 55.630 55.630 54.683 0.947 RESID 12 (L): CB 42.260 42.260 39.677 2.583 RESID 12 (L): H 7.988 7.988 8.360 -0.372 RESID 13 (Y): N 119.550 119.550 126.241 -6.691 RESID 13 (Y): HA 4.498 4.498 4.506 -0.008 RESID 13 (Y): C 175.950 175.950 174.600 1.350 RESID 13 (Y): CA 57.930 57.930 57.031 0.899 RESID 13 (Y): CB 38.590 38.590 39.603 -1.013 RESID 13 (Y): H 7.966 7.966 8.032 -0.066 RESID 14 (F): N 121.130 121.130 127.903 -6.773 RESID 14 (F): HA 4.524 4.524 4.407 0.117 RESID 14 (F): C 175.820 175.820 175.352 0.468 RESID 14 (F): CA 57.950 57.950 57.291 0.659 RESID 14 (F): CB 39.510 39.510 38.979 0.531 RESID 14 (F): H 8.006 8.006 8.554 -0.548 RESID 15 (Q): N 121.840 121.840 126.373 -4.533 RESID 15 (Q): HA 4.185 4.185 4.459 -0.274 RESID 15 (Q): C 176.420 176.420 177.065 -0.645 RESID 15 (Q): CA 56.180 56.180 55.198 0.982 RESID 15 (Q): CB 29.110 29.110 28.322 0.788 RESID 15 (Q): H 8.217 8.217 8.539 -0.322 RESID 16 (G): N 108.430 108.430 116.640 -8.210 RESID 16 (G): C 174.140 174.140 174.410 -0.270 RESID 16 (G): CA 45.310 45.310 45.268 0.042 RESID 16 (G): H 7.907 7.907 8.643 -0.736 RESID 17 (H): N 117.990 117.990 120.822 -2.832 RESID 17 (H): HA 3.877 3.877 4.544 -0.667 RESID 17 (H): C 174.610 174.610 175.119 -0.509 RESID 17 (H): CA 55.430 55.430 57.601 -2.171 RESID 17 (H): CB 29.280 29.280 30.736 -1.456 RESID 17 (H): H 8.250 8.250 8.141 0.109 RESID 18 (M): N 121.430 121.430 119.548 1.882 RESID 18 (M): HA 4.395 4.395 4.611 -0.216 RESID 18 (M): C 175.750 175.750 175.078 0.672 RESID 18 (M): CA 55.660 55.660 54.574 1.086 RESID 18 (M): CB 32.740 32.740 34.459 -1.719 RESID 18 (M): H 8.320 8.320 7.588 0.732 RESID 19 (A): N 125.550 125.550 125.251 0.299 RESID 19 (A): HA 4.272 4.272 4.453 -0.181 RESID 19 (A): C 176.950 176.950 175.989 0.961 RESID 19 (A): CA 52.260 52.260 52.295 -0.035 RESID 19 (A): CB 19.130 19.130 18.840 0.290 RESID 19 (A): H 8.262 8.262 8.606 -0.344 RESID 20 (A): N 124.430 124.430 122.308 2.122 RESID 20 (A): HA 4.536 4.536 4.721 -0.185 RESID 20 (A): C 175.390 175.390 174.622 0.768 RESID 20 (A): CA 50.100 50.100 49.480 0.620 RESID 20 (A): CB 18.420 18.420 20.437 -2.017 RESID 20 (A): H 8.083 8.083 7.511 0.572 RESID 21 (P): HA 4.450 4.450 4.631 -0.181 RESID 21 (P): C 175.770 175.770 175.569 0.201 RESID 21 (P): CA 55.520 55.520 62.684 -7.163 RESID 21 (P): CB 32.960 32.960 32.685 0.275 RESID 22 (A): N 124.420 124.420 126.882 -2.462 RESID 22 (A): HA 4.333 4.333 4.377 -0.044 RESID 22 (A): C 176.920 176.920 176.975 -0.055 RESID 22 (A): CA 52.350 52.350 51.837 0.513 RESID 22 (A): CB 19.190 19.190 20.638 -1.448 RESID 22 (A): H 8.235 8.235 8.267 -0.032 RESID 23 (R): N 120.140 120.140 119.597 0.543 RESID 23 (R): HA 4.343 4.343 4.452 -0.109 RESID 23 (R): C 176.220 176.220 174.784 1.436 RESID 23 (R): CA 57.000 57.000 56.953 0.047 RESID 23 (R): CB 33.490 33.490 31.403 2.087 RESID 23 (R): H 9.271 9.271 8.493 0.778 RESID 24 (F): N 119.130 119.130 116.086 3.044 RESID 24 (F): HA 5.382 5.382 5.520 -0.138 RESID 24 (F): C 175.910 175.910 174.329 1.581 RESID 24 (F): CA 56.850 56.850 56.523 0.327 RESID 24 (F): CB 43.560 43.560 43.751 -0.190 RESID 24 (F): H 9.270 9.270 7.753 1.517 RESID 25 (C): N 116.300 116.300 118.612 -2.312 RESID 25 (C): HA 5.319 5.319 5.342 -0.023 RESID 25 (C): C 172.990 172.990 173.772 -0.782 RESID 25 (C): CA 54.200 54.200 57.957 -3.757 RESID 25 (C): CB 39.740 39.740 30.480 9.260 RESID 25 (C): H 9.254 9.254 9.353 -0.099 RESID 26 (V): N 126.290 126.290 123.180 3.110 RESID 26 (V): HA 4.382 4.382 4.328 0.054 RESID 26 (V): C 174.520 174.520 175.041 -0.521 RESID 26 (V): CA 60.740 60.740 60.987 -0.247 RESID 26 (V): CB 32.380 32.380 31.624 0.756 RESID 26 (V): H 9.512 9.512 9.110 0.402 RESID 27 (Y): N 123.620 123.620 127.767 -4.147 RESID 27 (Y): HA 5.144 5.144 5.475 -0.331 RESID 27 (Y): C 175.400 175.400 175.291 0.109 RESID 27 (Y): CA 57.100 57.100 56.228 0.872 RESID 27 (Y): CB 40.860 40.860 40.488 0.372 RESID 27 (Y): H 8.240 8.240 8.985 -0.745 RESID 28 (Y): N 119.740 119.740 119.599 0.141 RESID 28 (Y): HA 5.273 5.273 5.303 -0.030 RESID 28 (Y): C 174.590 174.590 174.901 -0.311 RESID 28 (Y): CA 56.900 56.900 56.391 0.509 RESID 28 (Y): CB 44.090 44.090 42.916 1.174 RESID 28 (Y): H 9.448 9.448 9.303 0.145 RESID 29 (D): N 118.650 118.650 123.233 -4.583 RESID 29 (D): HA 5.255 5.255 5.033 0.222 RESID 29 (D): C 177.670 177.670 176.292 1.378 RESID 29 (D): CA 52.800 52.800 54.459 -1.659 RESID 29 (D): CB 41.350 41.350 41.557 -0.207 RESID 29 (D): H 8.995 8.995 9.068 -0.073 RESID 30 (G): N 114.740 114.740 116.291 -1.551 RESID 30 (G): C 173.320 173.320 172.855 0.465 RESID 30 (G): CA 44.110 44.110 44.932 -0.822 RESID 30 (G): H 9.046 9.046 9.161 -0.115 RESID 31 (H): N 113.880 113.880 117.260 -3.380 RESID 31 (H): HA 4.493 4.493 4.645 -0.152 RESID 31 (H): C 175.230 175.230 173.788 1.442 RESID 31 (H): CA 55.980 55.980 55.396 0.584 RESID 31 (H): CB 30.630 30.630 29.690 0.940 RESID 31 (H): H 8.306 8.306 8.396 -0.090 RESID 32 (L): N 124.060 124.060 122.965 1.095 RESID 32 (L): HA 4.824 4.824 4.689 0.135 RESID 32 (L): C 176.030 176.030 175.369 0.661 RESID 32 (L): CA 52.080 52.080 50.559 1.521 RESID 32 (L): CB 41.540 41.540 43.963 -2.423 RESID 32 (L): H 8.477 8.477 7.364 1.113 RESID 33 (P): HA 3.753 3.753 4.010 -0.257 RESID 33 (P): C 177.880 177.880 178.096 -0.216 RESID 33 (P): CA 65.500 65.500 65.560 -0.060 RESID 33 (P): CB 31.770 31.770 31.525 0.245 RESID 34 (A): N 115.220 115.220 116.774 -1.554 RESID 34 (A): HA 4.193 4.193 4.178 0.015 RESID 34 (A): C 179.120 179.120 178.758 0.362 RESID 34 (A): CA 54.610 54.610 54.092 0.518 RESID 34 (A): CB 19.430 19.430 18.754 0.676 RESID 34 (A): H 8.193 8.193 7.871 0.322 RESID 35 (T): N 102.120 102.120 112.225 -10.105 RESID 35 (T): HA 4.597 4.597 4.408 0.189 RESID 35 (T): C 175.610 175.610 174.938 0.672 RESID 35 (T): CA 60.400 60.400 62.186 -1.786 RESID 35 (T): CB 70.550 70.550 69.696 0.854 RESID 35 (T): H 7.187 7.187 7.536 -0.349 RESID 36 (R): N 122.520 122.520 122.040 0.480 RESID 36 (R): HA 4.763 4.763 4.604 0.159 RESID 36 (R): C 175.220 175.220 175.983 -0.763 RESID 36 (R): CA 56.090 56.090 55.993 0.097 RESID 36 (R): CB 29.880 29.880 30.590 -0.710 RESID 36 (R): H 7.918 7.918 7.820 0.098 RESID 37 (V): N 122.110 122.110 124.539 -2.429 RESID 37 (V): HA 4.341 4.341 4.448 -0.107 RESID 37 (V): C 175.690 175.690 175.068 0.622 RESID 37 (V): CA 61.330 61.330 60.640 0.690 RESID 37 (V): CB 35.050 35.050 34.914 0.136 RESID 37 (V): H 8.603 8.603 8.748 -0.145 RESID 38 (L): N 130.470 130.470 129.494 0.976 RESID 38 (L): HA 3.769 3.769 3.965 -0.196 RESID 38 (L): C 176.510 176.510 175.936 0.574 RESID 38 (L): CA 57.370 57.370 56.370 1.000 RESID 38 (L): CB 41.820 41.820 41.507 0.313 RESID 38 (L): H 8.708 8.708 8.836 -0.128 RESID 39 (L): N 126.440 126.440 128.836 -2.396 RESID 39 (L): HA 4.627 4.627 4.361 0.266 RESID 39 (L): C 176.800 176.800 177.213 -0.413 RESID 39 (L): CA 55.730 55.730 56.086 -0.356 RESID 39 (L): CB 42.330 42.330 43.007 -0.676 RESID 39 (L): H 9.254 9.254 8.994 0.260 RESID 40 (M): N 114.550 114.550 111.251 3.299 RESID 40 (M): HA 4.471 4.471 4.616 -0.145 RESID 40 (M): C 173.750 173.750 173.539 0.211 RESID 40 (M): CA 56.040 56.040 54.823 1.217 RESID 40 (M): CB 36.880 36.880 35.104 1.776 RESID 40 (M): H 7.054 7.054 7.498 -0.444 RESID 41 (Y): N 123.270 123.270 119.200 4.070 RESID 41 (Y): HA 4.813 4.813 5.612 -0.799 RESID 41 (Y): C 175.680 175.680 176.163 -0.483 RESID 41 (Y): CA 57.940 57.940 57.073 0.867 RESID 41 (Y): CB 39.460 39.460 39.388 0.072 RESID 41 (Y): H 8.563 8.563 8.488 0.075 RESID 42 (V): N 123.930 123.930 123.294 0.636 RESID 42 (V): HA 4.409 4.409 4.581 -0.172 RESID 42 (V): C 175.600 175.600 174.651 0.949 RESID 42 (V): CA 61.480 61.480 60.735 0.745 RESID 42 (V): CB 35.310 35.310 35.623 -0.313 RESID 42 (V): H 9.442 9.442 9.382 0.060 RESID 43 (R): N 129.290 129.290 126.951 2.339 RESID 43 (R): HA 3.924 3.924 4.163 -0.239 RESID 43 (R): C 177.010 177.010 176.182 0.828 RESID 43 (R): CA 56.760 56.760 55.556 1.204 RESID 43 (R): CB 29.980 29.980 31.080 -1.100 RESID 43 (R): H 8.940 8.940 8.729 0.210 RESID 44 (I): N 128.260 128.260 126.094 2.166 RESID 44 (I): HA 3.686 3.686 3.924 -0.238 RESID 44 (I): C 177.020 177.020 176.105 0.915 RESID 44 (I): CA 64.930 64.930 62.608 2.322 RESID 44 (I): CB 37.240 37.240 36.542 0.698 RESID 44 (I): H 8.345 8.345 8.544 -0.199 RESID 45 (G): N 115.530 115.530 115.594 -0.064 RESID 45 (G): C 174.860 174.860 173.531 1.329 RESID 45 (G): CA 44.240 44.240 44.736 -0.496 RESID 45 (G): H 9.423 9.423 9.039 0.384 RESID 46 (T): N 111.410 111.410 113.767 -2.357 RESID 46 (T): HA 4.974 4.974 4.713 0.261 RESID 46 (T): C 172.310 172.310 173.374 -1.064 RESID 46 (T): CA 60.280 60.280 59.768 0.512 RESID 46 (T): CB 72.160 72.160 71.350 0.811 RESID 46 (T): H 7.925 7.925 7.900 0.025 RESID 47 (T): N 109.430 109.430 112.872 -3.442 RESID 47 (T): HA 5.383 5.383 5.343 0.040 RESID 47 (T): C 174.560 174.560 173.982 0.578 RESID 47 (T): CA 59.240 59.240 60.108 -0.868 RESID 47 (T): CB 71.840 71.840 70.861 0.980 RESID 47 (T): H 7.784 7.784 8.302 -0.518 RESID 48 (A): N 122.630 122.630 124.264 -1.634 RESID 48 (A): HA 4.658 4.658 4.581 0.077 RESID 48 (A): C 175.620 175.620 175.130 0.490 RESID 48 (A): CA 51.600 51.600 51.714 -0.114 RESID 48 (A): CB 24.410 24.410 22.162 2.248 RESID 48 (A): H 8.681 8.681 8.824 -0.143 RESID 49 (T): N 116.020 116.020 118.419 -2.399 RESID 49 (T): HA 4.914 4.914 4.588 0.326 RESID 49 (T): C 174.400 174.400 173.983 0.417 RESID 49 (T): CA 62.320 62.320 62.577 -0.257 RESID 49 (T): CB 69.260 69.260 68.714 0.546 RESID 49 (T): H 8.347 8.347 8.387 -0.040 RESID 50 (I): N 126.050 126.050 129.072 -3.022 RESID 50 (I): HA 4.436 4.436 4.259 0.177 RESID 50 (I): C 175.080 175.080 175.630 -0.550 RESID 50 (I): CA 59.510 59.510 58.818 0.692 RESID 50 (I): CB 40.670 40.670 38.972 1.698 RESID 50 (I): H 9.199 9.199 9.066 0.133 RESID 51 (T): N 120.630 120.630 122.382 -1.752 RESID 51 (T): HA 5.312 5.312 5.368 -0.056 RESID 51 (T): C 174.250 174.250 173.289 0.961 RESID 51 (T): CA 61.030 61.030 61.204 -0.174 RESID 51 (T): CB 69.850 69.850 69.789 0.061 RESID 51 (T): H 8.500 8.500 8.592 -0.092 RESID 52 (A): N 127.710 127.710 127.406 0.304 RESID 52 (A): HA 4.711 4.711 4.880 -0.169 RESID 52 (A): C 176.530 176.530 176.788 -0.258 RESID 52 (A): CA 51.980 51.980 51.834 0.146 RESID 52 (A): CB 22.720 22.720 22.052 0.667 RESID 52 (A): H 9.202 9.202 9.337 -0.135 RESID 53 (R): N 118.780 118.780 122.149 -3.369 RESID 53 (R): HA 3.856 3.856 3.931 -0.075 RESID 53 (R): C 177.070 177.070 175.845 1.225 RESID 53 (R): CA 57.030 57.030 56.597 0.433 RESID 53 (R): CB 27.040 27.040 27.936 -0.896 RESID 53 (R): H 9.303 9.303 9.187 0.116 RESID 54 (G): N 104.070 104.070 103.322 0.748 RESID 54 (G): C 174.110 174.110 173.503 0.607 RESID 54 (G): CA 45.360 45.360 44.827 0.533 RESID 54 (G): H 8.714 8.714 8.364 0.350 RESID 55 (H): N 119.170 119.170 119.614 -0.444 RESID 55 (H): HA 4.776 4.776 4.638 0.138 RESID 55 (H): C 172.310 172.310 173.290 -0.980 RESID 55 (H): CA 54.030 54.030 54.958 -0.928 RESID 55 (H): CB 32.100 32.100 32.118 -0.018 RESID 55 (H): H 8.227 8.227 8.082 0.145 RESID 56 (E): N 119.640 119.640 122.724 -3.084 RESID 56 (E): HA 5.087 5.087 5.019 0.068 RESID 56 (E): C 176.150 176.150 175.579 0.571 RESID 56 (E): CA 55.090 55.090 55.470 -0.380 RESID 56 (E): CB 31.780 31.780 30.526 1.254 RESID 56 (E): H 8.024 8.024 8.602 -0.578 RESID 57 (F): N 121.660 121.660 124.340 -2.680 RESID 57 (F): HA 4.774 4.774 4.737 0.037 RESID 57 (F): C 173.930 173.930 174.593 -0.663 RESID 57 (F): CA 56.470 56.470 56.649 -0.179 RESID 57 (F): CB 41.450 41.450 42.064 -0.614 RESID 57 (F): H 9.219 9.219 9.295 -0.076 RESID 58 (E): N 125.630 125.630 126.927 -1.297 RESID 58 (E): HA 5.224 5.224 4.936 0.288 RESID 58 (E): C 175.820 175.820 175.850 -0.030 RESID 58 (E): CA 55.460 55.460 55.329 0.131 RESID 58 (E): CB 29.950 29.950 30.364 -0.414 RESID 58 (E): H 8.597 8.597 8.923 -0.326 RESID 59 (V): N 120.690 120.690 121.290 -0.600 RESID 59 (V): HA 5.415 5.415 4.565 0.850 RESID 59 (V): C 174.790 174.790 173.949 0.841 RESID 59 (V): CA 58.550 58.550 59.996 -1.446 RESID 59 (V): CB 34.150 34.150 34.119 0.031 RESID 59 (V): H 8.809 8.809 8.870 -0.061 RESID 60 (E): N 118.570 118.570 125.278 -6.708 RESID 60 (E): HA 4.617 4.617 4.786 -0.169 RESID 60 (E): C 176.050 176.050 175.495 0.555 RESID 60 (E): CA 54.180 54.180 54.292 -0.112 RESID 60 (E): CB 32.050 32.050 32.041 0.009 RESID 60 (E): H 8.024 8.024 8.857 -0.833 RESID 61 (A): N 132.630 132.630 131.415 1.215 RESID 61 (A): HA 4.699 4.699 4.602 0.097 RESID 61 (A): C 176.260 176.260 176.683 -0.423 RESID 61 (A): CA 50.520 50.520 51.785 -1.265 RESID 61 (A): CB 17.710 17.710 19.088 -1.378 RESID 61 (A): H 8.230 8.230 8.688 -0.458 RESID 62 (K): N 126.080 126.080 122.108 3.972 RESID 62 (K): HA 3.998 3.998 4.297 -0.299 RESID 62 (K): C 177.030 177.030 176.331 0.699 RESID 62 (K): CA 59.590 59.590 56.754 2.836 RESID 62 (K): CB 34.540 34.540 33.268 1.272 RESID 62 (K): H 9.070 9.070 8.242 0.828 RESID 63 (D): N 110.550 110.550 117.976 -7.426 RESID 63 (D): HA 4.386 4.386 4.711 -0.325 RESID 63 (D): C 175.810 175.810 175.930 -0.120 RESID 63 (D): CA 53.150 53.150 53.048 0.102 RESID 63 (D): CB 41.250 41.250 43.468 -2.218 RESID 63 (D): H 7.507 7.507 7.716 -0.209 RESID 64 (Q): N 112.740 112.740 118.868 -6.128 RESID 64 (Q): HA 4.100 4.100 4.202 -0.102 RESID 64 (Q): C 175.950 175.950 175.668 0.282 RESID 64 (Q): CA 57.690 57.690 57.418 0.272 RESID 64 (Q): CB 27.840 27.840 28.525 -0.685 RESID 64 (Q): H 8.410 8.410 8.624 -0.214 RESID 65 (N): N 117.790 117.790 117.600 0.190 RESID 65 (N): HA 4.579 4.579 4.937 -0.358 RESID 65 (N): C 177.250 177.250 174.442 2.808 RESID 65 (N): CA 55.120 55.120 53.772 1.348 RESID 65 (N): CB 37.910 37.910 39.881 -1.971 RESID 65 (N): H 8.747 8.747 8.489 0.259 RESID 66 (C): N 112.640 112.640 116.002 -3.362 RESID 66 (C): HA 4.425 4.425 4.217 0.208 RESID 66 (C): C 174.970 174.970 174.412 0.558 RESID 66 (C): CA 55.130 55.130 58.686 -3.556 RESID 66 (C): CB 36.160 36.160 25.053 11.107 RESID 66 (C): H 8.527 8.527 7.685 0.842 RESID 67 (K): N 116.240 116.240 120.969 -4.729 RESID 67 (K): HA 4.177 4.177 4.329 -0.152 RESID 67 (K): C 178.480 178.480 176.033 2.447 RESID 67 (K): CA 56.860 56.860 54.528 2.332 RESID 67 (K): CB 32.120 32.120 31.439 0.681 RESID 67 (K): H 8.014 8.014 8.206 -0.192 RESID 68 (V): N 126.980 126.980 126.053 0.927 RESID 68 (V): HA 3.675 3.675 3.987 -0.312 RESID 68 (V): C 174.460 174.460 174.541 -0.081 RESID 68 (V): CA 64.750 64.750 62.820 1.930 RESID 68 (V): CB 30.160 30.160 31.707 -1.548 RESID 68 (V): H 8.967 8.967 7.826 1.141 RESID 69 (I): N 132.540 132.540 128.355 4.185 RESID 69 (I): HA 4.179 4.179 4.533 -0.354 RESID 69 (I): C 175.060 175.060 174.888 0.172 RESID 69 (I): CA 60.560 60.560 59.630 0.930 RESID 69 (I): CB 41.490 41.490 41.275 0.215 RESID 69 (I): H 8.689 8.689 7.755 0.934 RESID 70 (L): N 125.290 125.290 126.578 -1.288 RESID 70 (L): HA 5.298 5.298 4.918 0.380 RESID 70 (L): C 180.800 180.800 178.874 1.926 RESID 70 (L): CA 53.190 53.190 54.294 -1.104 RESID 70 (L): CB 41.150 41.150 43.109 -1.959 RESID 70 (L): H 8.829 8.829 9.318 -0.489 RESID 71 (T): N 115.510 115.510 114.052 1.458 RESID 71 (T): HA 4.094 4.094 4.127 -0.033 RESID 71 (T): C 176.240 176.240 175.669 0.571 RESID 71 (T): CA 63.950 63.950 64.838 -0.888 RESID 71 (T): CB 68.280 68.280 68.654 -0.374 RESID 71 (T): H 8.546 8.546 8.715 -0.169 RESID 72 (N): N 117.010 117.010 118.632 -1.622 RESID 72 (N): HA 4.564 4.564 4.756 -0.192 RESID 72 (N): C 177.340 177.340 175.763 1.577 RESID 72 (N): CA 52.710 52.710 53.539 -0.829 RESID 72 (N): CB 37.220 37.220 38.696 -1.476 RESID 72 (N): H 8.162 8.162 8.158 0.004 RESID 73 (G): N 106.660 106.660 108.431 -1.771 RESID 73 (G): C 175.020 175.020 173.648 1.372 RESID 73 (G): CA 45.700 45.700 45.407 0.292 RESID 73 (G): H 7.985 7.985 7.935 0.050 RESID 74 (K): N 120.730 120.730 119.674 1.056 RESID 74 (K): HA 4.298 4.298 4.523 -0.225 RESID 74 (K): C 175.720 175.720 175.587 0.133 RESID 74 (K): CA 55.730 55.730 54.281 1.449 RESID 74 (K): CB 32.490 32.490 33.809 -1.319 RESID 74 (K): H 7.820 7.820 7.417 0.403 RESID 75 (Q): N 119.590 119.590 123.401 -3.811 RESID 75 (Q): HA 4.156 4.156 4.339 -0.183 RESID 75 (Q): C 176.490 176.490 174.843 1.647 RESID 75 (Q): CA 55.580 55.580 55.060 0.520 RESID 75 (Q): CB 29.020 29.020 28.855 0.165 RESID 75 (Q): H 8.273 8.273 8.846 -0.573 RESID 76 (A): N 129.340 129.340 120.503 8.837 RESID 76 (A): HA 4.166 4.166 3.939 0.227 RESID 76 (A): C 174.920 174.920 174.651 0.269 RESID 76 (A): CA 50.080 50.080 51.762 -1.682 RESID 76 (A): CB 17.880 17.880 17.485 0.395 RESID 76 (A): H 8.698 8.698 7.574 1.124 RESID 77 (P): HA 4.237 4.237 4.371 -0.134 RESID 77 (P): C 178.170 178.170 176.759 1.411 RESID 77 (P): CA 62.170 62.170 61.719 0.451 RESID 77 (P): CB 31.470 31.470 31.610 -0.140 RESID 78 (D): N 121.040 121.040 120.281 0.759 RESID 78 (D): HA 4.217 4.217 4.278 -0.061 RESID 78 (D): C 176.610 176.610 177.065 -0.455 RESID 78 (D): CA 56.500 56.500 56.531 -0.031 RESID 78 (D): CB 40.530 40.530 40.830 -0.300 RESID 78 (D): H 8.607 8.607 8.539 0.068 RESID 79 (W): N 114.440 114.440 114.412 0.028 RESID 79 (W): HA 4.492 4.492 4.717 -0.225 RESID 79 (W): C 175.280 175.280 175.473 -0.193 RESID 79 (W): CA 54.630 54.630 55.703 -1.073 RESID 79 (W): CB 29.140 29.140 29.020 0.119 RESID 79 (W): H 6.768 6.768 7.704 -0.936 RESID 80 (L): N 123.450 123.450 123.920 -0.470 RESID 80 (L): HA 4.761 4.761 4.873 -0.112 RESID 80 (L): C 174.270 174.270 175.528 -1.258 RESID 80 (L): CA 54.850 54.850 53.757 1.093 RESID 80 (L): CB 41.890 41.890 41.377 0.513 RESID 80 (L): H 6.577 6.577 6.953 -0.376 RESID 81 (A): N 130.910 130.910 130.199 0.711 RESID 81 (A): HA 4.667 4.667 4.712 -0.045 RESID 81 (A): C 175.210 175.210 175.347 -0.137 RESID 81 (A): CA 50.310 50.310 50.642 -0.332 RESID 81 (A): CB 23.270 23.270 22.535 0.735 RESID 81 (A): H 9.037 9.037 8.837 0.200 RESID 82 (A): N 119.120 119.120 124.585 -5.465 RESID 82 (A): HA 5.677 5.677 5.344 0.333 RESID 82 (A): C 177.280 177.280 175.897 1.383 RESID 82 (A): CA 51.010 51.010 50.903 0.107 RESID 82 (A): CB 22.240 22.240 21.386 0.854 RESID 82 (A): H 8.159 8.159 8.326 -0.167 RESID 83 (E): N 116.910 116.910 122.243 -5.333 RESID 83 (E): HA 4.938 4.938 4.931 0.007 RESID 83 (E): C 172.560 172.560 174.315 -1.755 RESID 83 (E): CA 53.010 53.010 52.437 0.573 RESID 83 (E): CB 32.470 32.470 31.182 1.288 RESID 83 (E): H 8.614 8.614 8.528 0.086 RESID 84 (P): HA 5.513 5.513 4.690 0.823 RESID 84 (P): C 177.340 177.340 175.749 1.591 RESID 84 (P): CA 62.930 62.930 63.504 -0.574 RESID 84 (P): CB 32.420 32.420 32.253 0.167 N HA C CA CB H RESID 9 (R): -1.473 -0.054 0.814 0.538 0.088 -0.167 RESID 10 (E): 0.058 0.003 1.330 0.896 0.719 0.441 RESID 11 (N): -4.775 -0.085 0.559 0.851 -0.707 0.143 RESID 12 (L): -5.113 0.153 1.863 0.947 2.583 -0.372 RESID 13 (Y): -6.691 -0.008 1.350 0.899 -1.013 -0.066 RESID 14 (F): -6.773 0.117 0.468 0.659 0.531 -0.548 RESID 15 (Q): -4.533 -0.274 -0.645 0.982 0.788 -0.322 RESID 16 (G): -8.210 ----- -0.270 0.042 ----- -0.736 RESID 17 (H): -2.832 -0.667 -0.509 -2.171 -1.456 0.109 RESID 18 (M): 1.882 -0.216 0.672 1.086 -1.719 0.732 RESID 19 (A): 0.299 -0.181 0.961 -0.035 0.290 -0.344 RESID 20 (A): 2.122 -0.185 0.768 0.620 -2.017 0.572 RESID 21 (P): ----- -0.181 0.201 -7.163 0.275 ----- RESID 22 (A): -2.462 -0.044 -0.055 0.513 -1.448 -0.032 RESID 23 (R): 0.543 -0.109 1.436 0.047 2.087 0.778 RESID 24 (F): 3.044 -0.138 1.581 0.327 -0.190 1.517 RESID 25 (C): -2.312 -0.023 -0.782 -3.757 9.260 -0.099 RESID 26 (V): 3.110 0.054 -0.521 -0.247 0.756 0.402 RESID 27 (Y): -4.147 -0.331 0.109 0.872 0.372 -0.745 RESID 28 (Y): 0.141 -0.030 -0.311 0.509 1.174 0.145 RESID 29 (D): -4.583 0.222 1.378 -1.659 -0.207 -0.073 RESID 30 (G): -1.551 ----- 0.465 -0.822 ----- -0.115 RESID 31 (H): -3.380 -0.152 1.442 0.584 0.940 -0.090 RESID 32 (L): 1.095 0.135 0.661 1.521 -2.423 1.113 RESID 33 (P): ----- -0.257 -0.216 -0.060 0.245 ----- RESID 34 (A): -1.554 0.015 0.362 0.518 0.676 0.322 RESID 35 (T): -10.105 0.189 0.672 -1.786 0.854 -0.349 RESID 36 (R): 0.480 0.159 -0.763 0.097 -0.710 0.098 RESID 37 (V): -2.429 -0.107 0.622 0.690 0.136 -0.145 RESID 38 (L): 0.976 -0.196 0.574 1.000 0.313 -0.128 RESID 39 (L): -2.396 0.266 -0.413 -0.356 -0.676 0.260 RESID 40 (M): 3.299 -0.145 0.211 1.217 1.776 -0.444 RESID 41 (Y): 4.070 -0.799 -0.483 0.867 0.072 0.075 RESID 42 (V): 0.636 -0.172 0.949 0.745 -0.313 0.060 RESID 43 (R): 2.339 -0.239 0.828 1.204 -1.100 0.210 RESID 44 (I): 2.166 -0.238 0.915 2.322 0.698 -0.199 RESID 45 (G): -0.064 ----- 1.329 -0.496 ----- 0.384 RESID 46 (T): -2.357 0.261 -1.064 0.512 0.811 0.025 RESID 47 (T): -3.442 0.040 0.578 -0.868 0.980 -0.518 RESID 48 (A): -1.634 0.077 0.490 -0.114 2.248 -0.143 RESID 49 (T): -2.399 0.326 0.417 -0.257 0.546 -0.040 RESID 50 (I): -3.022 0.177 -0.550 0.692 1.698 0.133 RESID 51 (T): -1.752 -0.056 0.961 -0.174 0.061 -0.092 RESID 52 (A): 0.304 -0.169 -0.258 0.146 0.667 -0.135 RESID 53 (R): -3.369 -0.075 1.225 0.433 -0.896 0.116 RESID 54 (G): 0.748 ----- 0.607 0.533 ----- 0.350 RESID 55 (H): -0.444 0.138 -0.980 -0.928 -0.018 0.145 RESID 56 (E): -3.084 0.068 0.571 -0.380 1.254 -0.578 RESID 57 (F): -2.680 0.037 -0.663 -0.179 -0.614 -0.076 RESID 58 (E): -1.297 0.288 -0.030 0.131 -0.414 -0.326 RESID 59 (V): -0.600 0.850 0.841 -1.446 0.031 -0.061 RESID 60 (E): -6.708 -0.169 0.555 -0.112 0.009 -0.833 RESID 61 (A): 1.215 0.097 -0.423 -1.265 -1.378 -0.458 RESID 62 (K): 3.972 -0.299 0.699 2.836 1.272 0.828 RESID 63 (D): -7.426 -0.325 -0.120 0.102 -2.218 -0.209 RESID 64 (Q): -6.128 -0.102 0.282 0.272 -0.685 -0.214 RESID 65 (N): 0.190 -0.358 2.808 1.348 -1.971 0.259 RESID 66 (C): -3.362 0.208 0.558 -3.556 11.107 0.842 RESID 67 (K): -4.729 -0.152 2.447 2.332 0.681 -0.192 RESID 68 (V): 0.927 -0.312 -0.081 1.930 -1.548 1.141 RESID 69 (I): 4.185 -0.354 0.172 0.930 0.215 0.934 RESID 70 (L): -1.288 0.380 1.926 -1.104 -1.959 -0.489 RESID 71 (T): 1.458 -0.033 0.571 -0.888 -0.374 -0.169 RESID 72 (N): -1.622 -0.192 1.577 -0.829 -1.476 0.004 RESID 73 (G): -1.771 ----- 1.372 0.292 ----- 0.050 RESID 74 (K): 1.056 -0.225 0.133 1.449 -1.319 0.403 RESID 75 (Q): -3.811 -0.183 1.647 0.520 0.165 -0.573 RESID 76 (A): 8.837 0.227 0.269 -1.682 0.395 1.124 RESID 77 (P): ----- -0.134 1.411 0.451 -0.140 ----- RESID 78 (D): 0.759 -0.061 -0.455 -0.031 -0.300 0.068 RESID 79 (W): 0.028 -0.225 -0.193 -1.073 0.119 -0.936 RESID 80 (L): -0.470 -0.112 -1.258 1.093 0.513 -0.376 RESID 81 (A): 0.711 -0.045 -0.137 -0.332 0.735 0.200 RESID 82 (A): -5.465 0.333 1.383 0.107 0.854 -0.167 RESID 83 (E): -5.333 0.007 -1.755 0.573 1.288 0.086 RESID 84 (P): ----- 0.823 1.591 -0.574 0.167 ----- DATA CS_STAT_INFO N RMS: 3.558 ppm Count: 73 Average Difference: 1.362 +/- 3.310 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 82 Average Difference: -0.004 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 77 Average Difference: -0.462 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 77 Average Difference: -0.043 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 2.025 ppm Count: 71 Average Difference: -0.298 +/- 2.017 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 73 Average Difference: -0.034 +/- 0.481 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 109.973 0.747 RESID 8 (G): C 174.650 174.650 174.104 0.546 RESID 8 (G): CA 45.470 45.470 44.743 0.727 RESID 8 (G): H 8.462 8.462 8.341 0.121 RESID 9 (R): N 120.430 120.430 122.282 -1.852 RESID 9 (R): HA 4.318 4.318 4.350 -0.032 RESID 9 (R): C 176.790 176.790 175.515 1.275 RESID 9 (R): CA 56.340 56.340 56.126 0.214 RESID 9 (R): CB 30.530 30.530 29.474 1.056 RESID 9 (R): H 8.206 8.206 8.405 -0.199 RESID 10 (E): N 121.220 121.220 119.589 1.631 RESID 10 (E): HA 4.210 4.210 4.520 -0.310 RESID 10 (E): C 176.600 176.600 176.316 0.284 RESID 10 (E): CA 57.270 57.270 55.461 1.810 RESID 10 (E): CB 29.780 29.780 30.163 -0.383 RESID 10 (E): H 8.562 8.562 8.131 0.431 RESID 11 (N): N 118.900 118.900 119.501 -0.601 RESID 11 (N): HA 4.670 4.670 4.527 0.143 RESID 11 (N): C 175.420 175.420 174.973 0.447 RESID 11 (N): CA 53.450 53.450 55.060 -1.610 RESID 11 (N): CB 38.710 38.710 38.905 -0.195 RESID 11 (N): H 8.337 8.337 8.204 0.133 RESID 12 (L): N 121.830 121.830 118.717 3.113 RESID 12 (L): HA 4.192 4.192 4.503 -0.311 RESID 12 (L): C 177.290 177.290 175.033 2.257 RESID 12 (L): CA 55.630 55.630 54.482 1.148 RESID 12 (L): CB 42.260 42.260 42.124 0.136 RESID 12 (L): H 7.988 7.988 7.525 0.463 RESID 13 (Y): N 119.550 119.550 125.371 -5.821 RESID 13 (Y): HA 4.498 4.498 4.763 -0.265 RESID 13 (Y): C 175.950 175.950 174.150 1.800 RESID 13 (Y): CA 57.930 57.930 57.597 0.333 RESID 13 (Y): CB 38.590 38.590 40.488 -1.898 RESID 13 (Y): H 7.966 7.966 8.344 -0.378 RESID 14 (F): N 121.130 121.130 129.203 -8.073 RESID 14 (F): HA 4.524 4.524 4.587 -0.063 RESID 14 (F): C 175.820 175.820 174.154 1.666 RESID 14 (F): CA 57.950 57.950 57.590 0.360 RESID 14 (F): CB 39.510 39.510 39.666 -0.157 RESID 14 (F): H 8.006 8.006 8.459 -0.453 RESID 15 (Q): N 121.840 121.840 128.216 -6.376 RESID 15 (Q): HA 4.185 4.185 4.426 -0.241 RESID 15 (Q): C 176.420 176.420 174.112 2.308 RESID 15 (Q): CA 56.180 56.180 54.961 1.219 RESID 15 (Q): CB 29.110 29.110 30.307 -1.197 RESID 15 (Q): H 8.217 8.217 8.377 -0.160 RESID 16 (G): N 108.430 108.430 110.626 -2.196 RESID 16 (G): C 174.140 174.140 173.458 0.682 RESID 16 (G): CA 45.310 45.310 45.252 0.058 RESID 16 (G): H 7.907 7.907 7.852 0.055 RESID 17 (H): N 117.990 117.990 118.377 -0.387 RESID 17 (H): HA 3.877 3.877 4.803 -0.926 RESID 17 (H): C 174.610 174.610 175.034 -0.424 RESID 17 (H): CA 55.430 55.430 56.325 -0.895 RESID 17 (H): CB 29.280 29.280 30.278 -0.998 RESID 17 (H): H 8.250 8.250 8.570 -0.320 RESID 18 (M): N 121.430 121.430 117.887 3.543 RESID 18 (M): HA 4.395 4.395 4.785 -0.390 RESID 18 (M): C 175.750 175.750 175.400 0.350 RESID 18 (M): CA 55.660 55.660 53.890 1.770 RESID 18 (M): CB 32.740 32.740 34.715 -1.975 RESID 18 (M): H 8.320 8.320 7.669 0.651 RESID 19 (A): N 125.550 125.550 123.625 1.925 RESID 19 (A): HA 4.272 4.272 4.521 -0.249 RESID 19 (A): C 176.950 176.950 176.640 0.310 RESID 19 (A): CA 52.260 52.260 51.583 0.677 RESID 19 (A): CB 19.130 19.130 17.415 1.716 RESID 19 (A): H 8.262 8.262 8.429 -0.167 RESID 20 (A): N 124.430 124.430 126.796 -2.366 RESID 20 (A): HA 4.536 4.536 3.994 0.542 RESID 20 (A): C 175.390 175.390 175.694 -0.304 RESID 20 (A): CA 50.100 50.100 51.225 -1.125 RESID 20 (A): CB 18.420 18.420 17.973 0.447 RESID 20 (A): H 8.083 8.083 7.666 0.417 RESID 21 (P): HA 4.450 4.450 4.373 0.077 RESID 21 (P): C 175.770 175.770 175.814 -0.044 RESID 21 (P): CA 55.520 55.520 62.541 -7.021 RESID 21 (P): CB 32.960 32.960 32.779 0.180 RESID 22 (A): N 124.420 124.420 123.739 0.681 RESID 22 (A): HA 4.333 4.333 4.275 0.058 RESID 22 (A): C 176.920 176.920 177.600 -0.680 RESID 22 (A): CA 52.350 52.350 52.532 -0.183 RESID 22 (A): CB 19.190 19.190 19.535 -0.345 RESID 22 (A): H 8.235 8.235 8.198 0.037 RESID 23 (R): N 120.140 120.140 122.418 -2.278 RESID 23 (R): HA 4.343 4.343 4.170 0.173 RESID 23 (R): C 176.220 176.220 175.310 0.910 RESID 23 (R): CA 57.000 57.000 57.874 -0.874 RESID 23 (R): CB 33.490 33.490 31.265 2.225 RESID 23 (R): H 9.271 9.271 8.653 0.618 RESID 24 (F): N 119.130 119.130 114.839 4.291 RESID 24 (F): HA 5.382 5.382 5.530 -0.148 RESID 24 (F): C 175.910 175.910 174.626 1.284 RESID 24 (F): CA 56.850 56.850 56.444 0.406 RESID 24 (F): CB 43.560 43.560 43.440 0.120 RESID 24 (F): H 9.270 9.270 7.599 1.671 RESID 25 (C): N 116.300 116.300 119.109 -2.809 RESID 25 (C): HA 5.319 5.319 5.390 -0.071 RESID 25 (C): C 172.990 172.990 173.143 -0.153 RESID 25 (C): CA 54.200 54.200 57.009 -2.809 RESID 25 (C): CB 39.740 39.740 29.738 10.002 RESID 25 (C): H 9.254 9.254 9.199 0.055 RESID 26 (V): N 126.290 126.290 126.998 -0.708 RESID 26 (V): HA 4.382 4.382 4.620 -0.238 RESID 26 (V): C 174.520 174.520 174.606 -0.086 RESID 26 (V): CA 60.740 60.740 60.404 0.336 RESID 26 (V): CB 32.380 32.380 32.865 -0.485 RESID 26 (V): H 9.512 9.512 8.982 0.530 RESID 27 (Y): N 123.620 123.620 126.048 -2.428 RESID 27 (Y): HA 5.144 5.144 5.623 -0.479 RESID 27 (Y): C 175.400 175.400 175.297 0.103 RESID 27 (Y): CA 57.100 57.100 55.733 1.367 RESID 27 (Y): CB 40.860 40.860 40.692 0.168 RESID 27 (Y): H 8.240 8.240 8.999 -0.759 RESID 28 (Y): N 119.740 119.740 119.918 -0.178 RESID 28 (Y): HA 5.273 5.273 5.242 0.031 RESID 28 (Y): C 174.590 174.590 174.813 -0.223 RESID 28 (Y): CA 56.900 56.900 56.336 0.564 RESID 28 (Y): CB 44.090 44.090 42.823 1.267 RESID 28 (Y): H 9.448 9.448 9.325 0.123 RESID 29 (D): N 118.650 118.650 122.771 -4.121 RESID 29 (D): HA 5.255 5.255 5.009 0.246 RESID 29 (D): C 177.670 177.670 176.151 1.519 RESID 29 (D): CA 52.800 52.800 54.463 -1.663 RESID 29 (D): CB 41.350 41.350 42.125 -0.775 RESID 29 (D): H 8.995 8.995 9.133 -0.138 RESID 30 (G): N 114.740 114.740 114.697 0.043 RESID 30 (G): C 173.320 173.320 172.622 0.698 RESID 30 (G): CA 44.110 44.110 44.991 -0.881 RESID 30 (G): H 9.046 9.046 9.035 0.011 RESID 31 (H): N 113.880 113.880 117.070 -3.190 RESID 31 (H): HA 4.493 4.493 4.595 -0.102 RESID 31 (H): C 175.230 175.230 174.809 0.421 RESID 31 (H): CA 55.980 55.980 55.802 0.178 RESID 31 (H): CB 30.630 30.630 30.228 0.402 RESID 31 (H): H 8.306 8.306 8.574 -0.268 RESID 32 (L): N 124.060 124.060 123.419 0.641 RESID 32 (L): HA 4.824 4.824 4.559 0.265 RESID 32 (L): C 176.030 176.030 175.350 0.680 RESID 32 (L): CA 52.080 52.080 50.552 1.528 RESID 32 (L): CB 41.540 41.540 43.655 -2.115 RESID 32 (L): H 8.477 8.477 7.490 0.987 RESID 33 (P): HA 3.753 3.753 4.247 -0.494 RESID 33 (P): C 177.880 177.880 176.515 1.365 RESID 33 (P): CA 65.500 65.500 64.121 1.379 RESID 33 (P): CB 31.770 31.770 31.868 -0.098 RESID 34 (A): N 115.220 115.220 121.973 -6.753 RESID 34 (A): HA 4.193 4.193 4.230 -0.037 RESID 34 (A): C 179.120 179.120 178.317 0.803 RESID 34 (A): CA 54.610 54.610 54.423 0.187 RESID 34 (A): CB 19.430 19.430 19.228 0.202 RESID 34 (A): H 8.193 8.193 7.825 0.368 RESID 35 (T): N 102.120 102.120 109.518 -7.398 RESID 35 (T): HA 4.597 4.597 4.425 0.172 RESID 35 (T): C 175.610 175.610 174.886 0.724 RESID 35 (T): CA 60.400 60.400 60.869 -0.469 RESID 35 (T): CB 70.550 70.550 69.118 1.431 RESID 35 (T): H 7.187 7.187 7.711 -0.524 RESID 36 (R): N 122.520 122.520 122.856 -0.336 RESID 36 (R): HA 4.763 4.763 4.541 0.222 RESID 36 (R): C 175.220 175.220 175.437 -0.217 RESID 36 (R): CA 56.090 56.090 55.186 0.904 RESID 36 (R): CB 29.880 29.880 30.502 -0.622 RESID 36 (R): H 7.918 7.918 7.454 0.464 RESID 37 (V): N 122.110 122.110 122.564 -0.454 RESID 37 (V): HA 4.341 4.341 4.324 0.017 RESID 37 (V): C 175.690 175.690 175.314 0.376 RESID 37 (V): CA 61.330 61.330 61.075 0.255 RESID 37 (V): CB 35.050 35.050 33.625 1.425 RESID 37 (V): H 8.603 8.603 8.667 -0.064 RESID 38 (L): N 130.470 130.470 129.598 0.872 RESID 38 (L): HA 3.769 3.769 4.120 -0.351 RESID 38 (L): C 176.510 176.510 175.956 0.554 RESID 38 (L): CA 57.370 57.370 56.546 0.824 RESID 38 (L): CB 41.820 41.820 41.698 0.122 RESID 38 (L): H 8.708 8.708 8.874 -0.166 RESID 39 (L): N 126.440 126.440 128.342 -1.902 RESID 39 (L): HA 4.627 4.627 4.445 0.182 RESID 39 (L): C 176.800 176.800 177.046 -0.246 RESID 39 (L): CA 55.730 55.730 55.824 -0.094 RESID 39 (L): CB 42.330 42.330 43.213 -0.883 RESID 39 (L): H 9.254 9.254 9.011 0.243 RESID 40 (M): N 114.550 114.550 113.631 0.919 RESID 40 (M): HA 4.471 4.471 4.677 -0.206 RESID 40 (M): C 173.750 173.750 173.690 0.060 RESID 40 (M): CA 56.040 56.040 54.820 1.220 RESID 40 (M): CB 36.880 36.880 37.690 -0.810 RESID 40 (M): H 7.054 7.054 7.509 -0.455 RESID 41 (Y): N 123.270 123.270 119.354 3.916 RESID 41 (Y): HA 4.813 4.813 5.576 -0.763 RESID 41 (Y): C 175.680 175.680 175.856 -0.176 RESID 41 (Y): CA 57.940 57.940 56.792 1.148 RESID 41 (Y): CB 39.460 39.460 40.069 -0.609 RESID 41 (Y): H 8.563 8.563 8.518 0.045 RESID 42 (V): N 123.930 123.930 122.904 1.026 RESID 42 (V): HA 4.409 4.409 4.490 -0.081 RESID 42 (V): C 175.600 175.600 174.754 0.846 RESID 42 (V): CA 61.480 61.480 60.969 0.511 RESID 42 (V): CB 35.310 35.310 35.380 -0.070 RESID 42 (V): H 9.442 9.442 9.329 0.113 RESID 43 (R): N 129.290 129.290 126.845 2.445 RESID 43 (R): HA 3.924 3.924 4.389 -0.465 RESID 43 (R): C 177.010 177.010 176.492 0.518 RESID 43 (R): CA 56.760 56.760 55.289 1.471 RESID 43 (R): CB 29.980 29.980 30.504 -0.524 RESID 43 (R): H 8.940 8.940 8.799 0.141 RESID 44 (I): N 128.260 128.260 126.766 1.494 RESID 44 (I): HA 3.686 3.686 3.910 -0.224 RESID 44 (I): C 177.020 177.020 176.833 0.187 RESID 44 (I): CA 64.930 64.930 62.219 2.711 RESID 44 (I): CB 37.240 37.240 35.339 1.901 RESID 44 (I): H 8.345 8.345 8.374 -0.029 RESID 45 (G): N 115.530 115.530 116.642 -1.112 RESID 45 (G): C 174.860 174.860 173.994 0.866 RESID 45 (G): CA 44.240 44.240 44.867 -0.627 RESID 45 (G): H 9.423 9.423 9.219 0.204 RESID 46 (T): N 111.410 111.410 114.234 -2.824 RESID 46 (T): HA 4.974 4.974 4.722 0.252 RESID 46 (T): C 172.310 172.310 173.878 -1.568 RESID 46 (T): CA 60.280 60.280 60.191 0.089 RESID 46 (T): CB 72.160 72.160 71.251 0.909 RESID 46 (T): H 7.925 7.925 8.039 -0.114 RESID 47 (T): N 109.430 109.430 112.130 -2.700 RESID 47 (T): HA 5.383 5.383 5.210 0.173 RESID 47 (T): C 174.560 174.560 173.838 0.722 RESID 47 (T): CA 59.240 59.240 60.307 -1.067 RESID 47 (T): CB 71.840 71.840 70.693 1.147 RESID 47 (T): H 7.784 7.784 8.321 -0.537 RESID 48 (A): N 122.630 122.630 124.912 -2.282 RESID 48 (A): HA 4.658 4.658 4.673 -0.015 RESID 48 (A): C 175.620 175.620 175.188 0.432 RESID 48 (A): CA 51.600 51.600 51.756 -0.156 RESID 48 (A): CB 24.410 24.410 21.522 2.888 RESID 48 (A): H 8.681 8.681 8.860 -0.179 RESID 49 (T): N 116.020 116.020 117.607 -1.587 RESID 49 (T): HA 4.914 4.914 4.892 0.022 RESID 49 (T): C 174.400 174.400 173.742 0.658 RESID 49 (T): CA 62.320 62.320 61.607 0.713 RESID 49 (T): CB 69.260 69.260 68.739 0.521 RESID 49 (T): H 8.347 8.347 8.459 -0.112 RESID 50 (I): N 126.050 126.050 128.340 -2.290 RESID 50 (I): HA 4.436 4.436 4.333 0.103 RESID 50 (I): C 175.080 175.080 175.435 -0.355 RESID 50 (I): CA 59.510 59.510 58.608 0.902 RESID 50 (I): CB 40.670 40.670 39.135 1.536 RESID 50 (I): H 9.199 9.199 8.970 0.229 RESID 51 (T): N 120.630 120.630 122.557 -1.927 RESID 51 (T): HA 5.312 5.312 5.323 -0.011 RESID 51 (T): C 174.250 174.250 173.287 0.963 RESID 51 (T): CA 61.030 61.030 61.157 -0.127 RESID 51 (T): CB 69.850 69.850 70.030 -0.180 RESID 51 (T): H 8.500 8.500 8.611 -0.111 RESID 52 (A): N 127.710 127.710 128.009 -0.299 RESID 52 (A): HA 4.711 4.711 4.873 -0.162 RESID 52 (A): C 176.530 176.530 176.723 -0.193 RESID 52 (A): CA 51.980 51.980 51.938 0.042 RESID 52 (A): CB 22.720 22.720 21.913 0.807 RESID 52 (A): H 9.202 9.202 9.344 -0.142 RESID 53 (R): N 118.780 118.780 122.186 -3.406 RESID 53 (R): HA 3.856 3.856 3.937 -0.081 RESID 53 (R): C 177.070 177.070 175.909 1.161 RESID 53 (R): CA 57.030 57.030 56.630 0.400 RESID 53 (R): CB 27.040 27.040 27.874 -0.834 RESID 53 (R): H 9.303 9.303 9.199 0.104 RESID 54 (G): N 104.070 104.070 103.317 0.753 RESID 54 (G): C 174.110 174.110 173.632 0.478 RESID 54 (G): CA 45.360 45.360 44.862 0.498 RESID 54 (G): H 8.714 8.714 8.380 0.334 RESID 55 (H): N 119.170 119.170 119.745 -0.575 RESID 55 (H): HA 4.776 4.776 4.588 0.188 RESID 55 (H): C 172.310 172.310 173.243 -0.933 RESID 55 (H): CA 54.030 54.030 54.918 -0.888 RESID 55 (H): CB 32.100 32.100 31.882 0.218 RESID 55 (H): H 8.227 8.227 8.221 0.006 RESID 56 (E): N 119.640 119.640 123.333 -3.693 RESID 56 (E): HA 5.087 5.087 5.091 -0.004 RESID 56 (E): C 176.150 176.150 175.476 0.674 RESID 56 (E): CA 55.090 55.090 55.139 -0.049 RESID 56 (E): CB 31.780 31.780 30.503 1.277 RESID 56 (E): H 8.024 8.024 8.641 -0.617 RESID 57 (F): N 121.660 121.660 125.152 -3.492 RESID 57 (F): HA 4.774 4.774 4.678 0.096 RESID 57 (F): C 173.930 173.930 174.862 -0.932 RESID 57 (F): CA 56.470 56.470 56.822 -0.352 RESID 57 (F): CB 41.450 41.450 40.108 1.342 RESID 57 (F): H 9.219 9.219 9.178 0.041 RESID 58 (E): N 125.630 125.630 126.391 -0.761 RESID 58 (E): HA 5.224 5.224 4.842 0.382 RESID 58 (E): C 175.820 175.820 175.952 -0.132 RESID 58 (E): CA 55.460 55.460 55.195 0.265 RESID 58 (E): CB 29.950 29.950 29.800 0.150 RESID 58 (E): H 8.597 8.597 8.962 -0.365 RESID 59 (V): N 120.690 120.690 120.750 -0.060 RESID 59 (V): HA 5.415 5.415 4.493 0.922 RESID 59 (V): C 174.790 174.790 174.198 0.592 RESID 59 (V): CA 58.550 58.550 60.027 -1.477 RESID 59 (V): CB 34.150 34.150 34.349 -0.199 RESID 59 (V): H 8.809 8.809 8.963 -0.154 RESID 60 (E): N 118.570 118.570 123.889 -5.319 RESID 60 (E): HA 4.617 4.617 4.646 -0.029 RESID 60 (E): C 176.050 176.050 175.306 0.744 RESID 60 (E): CA 54.180 54.180 54.544 -0.363 RESID 60 (E): CB 32.050 32.050 31.969 0.081 RESID 60 (E): H 8.024 8.024 8.598 -0.574 RESID 61 (A): N 132.630 132.630 131.644 0.986 RESID 61 (A): HA 4.699 4.699 4.745 -0.046 RESID 61 (A): C 176.260 176.260 176.829 -0.569 RESID 61 (A): CA 50.520 50.520 50.720 -0.200 RESID 61 (A): CB 17.710 17.710 18.447 -0.737 RESID 61 (A): H 8.230 8.230 8.848 -0.618 RESID 62 (K): N 126.080 126.080 120.794 5.286 RESID 62 (K): HA 3.998 3.998 4.241 -0.243 RESID 62 (K): C 177.030 177.030 176.125 0.905 RESID 62 (K): CA 59.590 59.590 57.197 2.393 RESID 62 (K): CB 34.540 34.540 32.835 1.705 RESID 62 (K): H 9.070 9.070 7.866 1.204 RESID 63 (D): N 110.550 110.550 119.110 -8.560 RESID 63 (D): HA 4.386 4.386 4.802 -0.416 RESID 63 (D): C 175.810 175.810 176.568 -0.758 RESID 63 (D): CA 53.150 53.150 52.688 0.462 RESID 63 (D): CB 41.250 41.250 43.861 -2.611 RESID 63 (D): H 7.507 7.507 7.704 -0.197 RESID 64 (Q): N 112.740 112.740 122.371 -9.631 RESID 64 (Q): HA 4.100 4.100 4.072 0.028 RESID 64 (Q): C 175.950 175.950 175.955 -0.005 RESID 64 (Q): CA 57.690 57.690 57.954 -0.264 RESID 64 (Q): CB 27.840 27.840 28.155 -0.315 RESID 64 (Q): H 8.410 8.410 8.776 -0.366 RESID 65 (N): N 117.790 117.790 117.638 0.152 RESID 65 (N): HA 4.579 4.579 4.646 -0.067 RESID 65 (N): C 177.250 177.250 175.683 1.567 RESID 65 (N): CA 55.120 55.120 54.169 0.951 RESID 65 (N): CB 37.910 37.910 39.535 -1.625 RESID 65 (N): H 8.747 8.747 8.270 0.477 RESID 66 (C): N 112.640 112.640 116.192 -3.552 RESID 66 (C): HA 4.425 4.425 4.216 0.209 RESID 66 (C): C 174.970 174.970 174.217 0.753 RESID 66 (C): CA 55.130 55.130 58.958 -3.828 RESID 66 (C): CB 36.160 36.160 24.714 11.446 RESID 66 (C): H 8.527 8.527 7.773 0.754 RESID 67 (K): N 116.240 116.240 121.196 -4.956 RESID 67 (K): HA 4.177 4.177 4.143 0.034 RESID 67 (K): C 178.480 178.480 176.138 2.342 RESID 67 (K): CA 56.860 56.860 55.677 1.183 RESID 67 (K): CB 32.120 32.120 31.496 0.624 RESID 67 (K): H 8.014 8.014 7.975 0.039 RESID 68 (V): N 126.980 126.980 127.451 -0.471 RESID 68 (V): HA 3.675 3.675 4.417 -0.742 RESID 68 (V): C 174.460 174.460 174.211 0.249 RESID 68 (V): CA 64.750 64.750 61.198 3.552 RESID 68 (V): CB 30.160 30.160 32.358 -2.199 RESID 68 (V): H 8.967 8.967 7.911 1.056 RESID 69 (I): N 132.540 132.540 128.859 3.681 RESID 69 (I): HA 4.179 4.179 4.566 -0.387 RESID 69 (I): C 175.060 175.060 175.315 -0.255 RESID 69 (I): CA 60.560 60.560 59.548 1.012 RESID 69 (I): CB 41.490 41.490 40.930 0.560 RESID 69 (I): H 8.689 8.689 7.652 1.037 RESID 70 (L): N 125.290 125.290 124.476 0.814 RESID 70 (L): HA 5.298 5.298 4.683 0.615 RESID 70 (L): C 180.800 180.800 179.144 1.656 RESID 70 (L): CA 53.190 53.190 54.983 -1.793 RESID 70 (L): CB 41.150 41.150 42.461 -1.311 RESID 70 (L): H 8.829 8.829 9.063 -0.234 RESID 71 (T): N 115.510 115.510 114.131 1.379 RESID 71 (T): HA 4.094 4.094 4.156 -0.062 RESID 71 (T): C 176.240 176.240 175.862 0.378 RESID 71 (T): CA 63.950 63.950 65.299 -1.349 RESID 71 (T): CB 68.280 68.280 68.737 -0.457 RESID 71 (T): H 8.546 8.546 8.911 -0.365 RESID 72 (N): N 117.010 117.010 118.495 -1.485 RESID 72 (N): HA 4.564 4.564 4.740 -0.176 RESID 72 (N): C 177.340 177.340 175.919 1.421 RESID 72 (N): CA 52.710 52.710 53.352 -0.642 RESID 72 (N): CB 37.220 37.220 38.641 -1.421 RESID 72 (N): H 8.162 8.162 8.203 -0.041 RESID 73 (G): N 106.660 106.660 107.998 -1.338 RESID 73 (G): C 175.020 175.020 173.695 1.325 RESID 73 (G): CA 45.700 45.700 45.464 0.236 RESID 73 (G): H 7.985 7.985 8.063 -0.078 RESID 74 (K): N 120.730 120.730 119.594 1.136 RESID 74 (K): HA 4.298 4.298 4.577 -0.279 RESID 74 (K): C 175.720 175.720 176.085 -0.365 RESID 74 (K): CA 55.730 55.730 54.577 1.153 RESID 74 (K): CB 32.490 32.490 33.574 -1.084 RESID 74 (K): H 7.820 7.820 7.731 0.089 RESID 75 (Q): N 119.590 119.590 120.650 -1.060 RESID 75 (Q): HA 4.156 4.156 4.195 -0.039 RESID 75 (Q): C 176.490 176.490 175.831 0.659 RESID 75 (Q): CA 55.580 55.580 56.437 -0.857 RESID 75 (Q): CB 29.020 29.020 29.566 -0.546 RESID 75 (Q): H 8.273 8.273 8.572 -0.299 RESID 76 (A): N 129.340 129.340 126.158 3.182 RESID 76 (A): HA 4.166 4.166 4.398 -0.232 RESID 76 (A): C 174.920 174.920 175.375 -0.455 RESID 76 (A): CA 50.080 50.080 49.807 0.273 RESID 76 (A): CB 17.880 17.880 18.146 -0.266 RESID 76 (A): H 8.698 8.698 8.420 0.278 RESID 77 (P): HA 4.237 4.237 4.057 0.180 RESID 77 (P): C 178.170 178.170 176.672 1.498 RESID 77 (P): CA 62.170 62.170 62.101 0.069 RESID 77 (P): CB 31.470 31.470 31.169 0.301 RESID 78 (D): N 121.040 121.040 120.608 0.432 RESID 78 (D): HA 4.217 4.217 4.325 -0.108 RESID 78 (D): C 176.610 176.610 176.484 0.126 RESID 78 (D): CA 56.500 56.500 56.574 -0.074 RESID 78 (D): CB 40.530 40.530 40.712 -0.183 RESID 78 (D): H 8.607 8.607 8.529 0.078 RESID 79 (W): N 114.440 114.440 114.420 0.020 RESID 79 (W): HA 4.492 4.492 4.621 -0.129 RESID 79 (W): C 175.280 175.280 174.902 0.378 RESID 79 (W): CA 54.630 54.630 55.722 -1.092 RESID 79 (W): CB 29.140 29.140 29.004 0.136 RESID 79 (W): H 6.768 6.768 7.469 -0.701 RESID 80 (L): N 123.450 123.450 124.188 -0.738 RESID 80 (L): HA 4.761 4.761 4.839 -0.078 RESID 80 (L): C 174.270 174.270 175.578 -1.308 RESID 80 (L): CA 54.850 54.850 53.650 1.200 RESID 80 (L): CB 41.890 41.890 41.751 0.139 RESID 80 (L): H 6.577 6.577 6.794 -0.217 RESID 81 (A): N 130.910 130.910 130.334 0.576 RESID 81 (A): HA 4.667 4.667 4.699 -0.032 RESID 81 (A): C 175.210 175.210 175.491 -0.281 RESID 81 (A): CA 50.310 50.310 50.880 -0.570 RESID 81 (A): CB 23.270 23.270 21.721 1.549 RESID 81 (A): H 9.037 9.037 9.062 -0.025 RESID 82 (A): N 119.120 119.120 126.018 -6.898 RESID 82 (A): HA 5.677 5.677 5.111 0.566 RESID 82 (A): C 177.280 177.280 176.203 1.077 RESID 82 (A): CA 51.010 51.010 50.557 0.453 RESID 82 (A): CB 22.240 22.240 21.219 1.021 RESID 82 (A): H 8.159 8.159 8.477 -0.318 RESID 83 (E): N 116.910 116.910 122.505 -5.595 RESID 83 (E): HA 4.938 4.938 4.846 0.092 RESID 83 (E): C 172.560 172.560 174.406 -1.846 RESID 83 (E): CA 53.010 53.010 52.564 0.446 RESID 83 (E): CB 32.470 32.470 32.976 -0.506 RESID 83 (E): H 8.614 8.614 8.559 0.055 RESID 84 (P): HA 5.513 5.513 4.565 0.948 RESID 84 (P): C 177.340 177.340 175.630 1.710 RESID 84 (P): CA 62.930 62.930 63.066 -0.137 RESID 84 (P): CB 32.420 32.420 32.072 0.348 N HA C CA CB H RESID 9 (R): -1.852 -0.032 1.275 0.214 1.056 -0.199 RESID 10 (E): 1.631 -0.310 0.284 1.810 -0.383 0.431 RESID 11 (N): -0.601 0.143 0.447 -1.610 -0.195 0.133 RESID 12 (L): 3.113 -0.311 2.257 1.148 0.136 0.463 RESID 13 (Y): -5.821 -0.265 1.800 0.333 -1.898 -0.378 RESID 14 (F): -8.073 -0.063 1.666 0.360 -0.157 -0.453 RESID 15 (Q): -6.376 -0.241 2.308 1.219 -1.197 -0.160 RESID 16 (G): -2.196 ----- 0.682 0.058 ----- 0.055 RESID 17 (H): -0.387 -0.926 -0.424 -0.895 -0.998 -0.320 RESID 18 (M): 3.543 -0.390 0.350 1.770 -1.975 0.651 RESID 19 (A): 1.925 -0.249 0.310 0.677 1.716 -0.167 RESID 20 (A): -2.366 0.542 -0.304 -1.125 0.447 0.417 RESID 21 (P): ----- 0.077 -0.044 -7.021 0.180 ----- RESID 22 (A): 0.681 0.058 -0.680 -0.183 -0.345 0.037 RESID 23 (R): -2.278 0.173 0.910 -0.874 2.225 0.618 RESID 24 (F): 4.291 -0.148 1.284 0.406 0.120 1.671 RESID 25 (C): -2.809 -0.071 -0.153 -2.809 10.002 0.055 RESID 26 (V): -0.708 -0.238 -0.086 0.336 -0.485 0.530 RESID 27 (Y): -2.428 -0.479 0.103 1.367 0.168 -0.759 RESID 28 (Y): -0.178 0.031 -0.223 0.564 1.267 0.123 RESID 29 (D): -4.121 0.246 1.519 -1.663 -0.775 -0.138 RESID 30 (G): 0.043 ----- 0.698 -0.881 ----- 0.011 RESID 31 (H): -3.190 -0.102 0.421 0.178 0.402 -0.268 RESID 32 (L): 0.641 0.265 0.680 1.528 -2.115 0.987 RESID 33 (P): ----- -0.494 1.365 1.379 -0.098 ----- RESID 34 (A): -6.753 -0.037 0.803 0.187 0.202 0.368 RESID 35 (T): -7.398 0.172 0.724 -0.469 1.431 -0.524 RESID 36 (R): -0.336 0.222 -0.217 0.904 -0.622 0.464 RESID 37 (V): -0.454 0.017 0.376 0.255 1.425 -0.064 RESID 38 (L): 0.872 -0.351 0.554 0.824 0.122 -0.166 RESID 39 (L): -1.902 0.182 -0.246 -0.094 -0.883 0.243 RESID 40 (M): 0.919 -0.206 0.060 1.220 -0.810 -0.455 RESID 41 (Y): 3.916 -0.763 -0.176 1.148 -0.609 0.045 RESID 42 (V): 1.026 -0.081 0.846 0.511 -0.070 0.113 RESID 43 (R): 2.445 -0.465 0.518 1.471 -0.524 0.141 RESID 44 (I): 1.494 -0.224 0.187 2.711 1.901 -0.029 RESID 45 (G): -1.112 ----- 0.866 -0.627 ----- 0.204 RESID 46 (T): -2.824 0.252 -1.568 0.089 0.909 -0.114 RESID 47 (T): -2.700 0.173 0.722 -1.067 1.147 -0.537 RESID 48 (A): -2.282 -0.015 0.432 -0.156 2.888 -0.179 RESID 49 (T): -1.587 0.022 0.658 0.713 0.521 -0.112 RESID 50 (I): -2.290 0.103 -0.355 0.902 1.536 0.229 RESID 51 (T): -1.927 -0.011 0.963 -0.127 -0.180 -0.111 RESID 52 (A): -0.299 -0.162 -0.193 0.042 0.807 -0.142 RESID 53 (R): -3.406 -0.081 1.161 0.400 -0.834 0.104 RESID 54 (G): 0.753 ----- 0.478 0.498 ----- 0.334 RESID 55 (H): -0.575 0.188 -0.933 -0.888 0.218 0.006 RESID 56 (E): -3.693 -0.004 0.674 -0.049 1.277 -0.617 RESID 57 (F): -3.492 0.096 -0.932 -0.352 1.342 0.041 RESID 58 (E): -0.761 0.382 -0.132 0.265 0.150 -0.365 RESID 59 (V): -0.060 0.922 0.592 -1.477 -0.199 -0.154 RESID 60 (E): -5.319 -0.029 0.744 -0.363 0.081 -0.574 RESID 61 (A): 0.986 -0.046 -0.569 -0.200 -0.737 -0.618 RESID 62 (K): 5.286 -0.243 0.905 2.393 1.705 1.204 RESID 63 (D): -8.560 -0.416 -0.758 0.462 -2.611 -0.197 RESID 64 (Q): -9.631 0.028 -0.005 -0.264 -0.315 -0.366 RESID 65 (N): 0.152 -0.067 1.567 0.951 -1.625 0.477 RESID 66 (C): -3.552 0.209 0.753 -3.828 11.446 0.754 RESID 67 (K): -4.956 0.034 2.342 1.183 0.624 0.039 RESID 68 (V): -0.471 -0.742 0.249 3.552 -2.199 1.056 RESID 69 (I): 3.681 -0.387 -0.255 1.012 0.560 1.037 RESID 70 (L): 0.814 0.615 1.656 -1.793 -1.311 -0.234 RESID 71 (T): 1.379 -0.062 0.378 -1.349 -0.457 -0.365 RESID 72 (N): -1.485 -0.176 1.421 -0.642 -1.421 -0.041 RESID 73 (G): -1.338 ----- 1.325 0.236 ----- -0.078 RESID 74 (K): 1.136 -0.279 -0.365 1.153 -1.084 0.089 RESID 75 (Q): -1.060 -0.039 0.659 -0.857 -0.546 -0.299 RESID 76 (A): 3.182 -0.232 -0.455 0.273 -0.266 0.278 RESID 77 (P): ----- 0.180 1.498 0.069 0.301 ----- RESID 78 (D): 0.432 -0.108 0.126 -0.074 -0.183 0.078 RESID 79 (W): 0.020 -0.129 0.378 -1.092 0.136 -0.701 RESID 80 (L): -0.738 -0.078 -1.308 1.200 0.139 -0.217 RESID 81 (A): 0.576 -0.032 -0.281 -0.570 1.549 -0.025 RESID 82 (A): -6.898 0.566 1.077 0.453 1.021 -0.318 RESID 83 (E): -5.595 0.092 -1.846 0.446 -0.506 0.055 RESID 84 (P): ----- 0.948 1.710 -0.137 0.348 ----- DATA CS_STAT_INFO N RMS: 3.362 ppm Count: 73 Average Difference: 1.249 +/- 3.143 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 82 Average Difference: -0.004 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.956 ppm Count: 77 Average Difference: -0.439 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 1.405 ppm Count: 77 Average Difference: -0.079 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 2.103 ppm Count: 71 Average Difference: -0.322 +/- 2.093 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 73 Average Difference: -0.044 +/- 0.456 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 110.067 0.653 RESID 8 (G): C 174.650 174.650 173.815 0.835 RESID 8 (G): CA 45.470 45.470 45.329 0.141 RESID 8 (G): H 8.462 8.462 8.644 -0.182 RESID 9 (R): N 120.430 120.430 121.328 -0.898 RESID 9 (R): HA 4.318 4.318 3.968 0.350 RESID 9 (R): C 176.790 176.790 174.634 2.156 RESID 9 (R): CA 56.340 56.340 56.785 -0.445 RESID 9 (R): CB 30.530 30.530 29.273 1.257 RESID 9 (R): H 8.206 8.206 8.213 -0.007 RESID 10 (E): N 121.220 121.220 120.612 0.608 RESID 10 (E): HA 4.210 4.210 4.503 -0.293 RESID 10 (E): C 176.600 176.600 175.217 1.383 RESID 10 (E): CA 57.270 57.270 54.415 2.855 RESID 10 (E): CB 29.780 29.780 32.466 -2.686 RESID 10 (E): H 8.562 8.562 8.215 0.347 RESID 11 (N): N 118.900 118.900 117.429 1.471 RESID 11 (N): HA 4.670 4.670 4.596 0.074 RESID 11 (N): C 175.420 175.420 175.162 0.258 RESID 11 (N): CA 53.450 53.450 54.769 -1.319 RESID 11 (N): CB 38.710 38.710 38.976 -0.266 RESID 11 (N): H 8.337 8.337 8.344 -0.007 RESID 12 (L): N 121.830 121.830 119.424 2.406 RESID 12 (L): HA 4.192 4.192 4.315 -0.123 RESID 12 (L): C 177.290 177.290 175.474 1.816 RESID 12 (L): CA 55.630 55.630 54.097 1.533 RESID 12 (L): CB 42.260 42.260 43.178 -0.918 RESID 12 (L): H 7.988 7.988 7.775 0.213 RESID 13 (Y): N 119.550 119.550 122.401 -2.851 RESID 13 (Y): HA 4.498 4.498 4.572 -0.074 RESID 13 (Y): C 175.950 175.950 175.424 0.526 RESID 13 (Y): CA 57.930 57.930 56.547 1.383 RESID 13 (Y): CB 38.590 38.590 37.068 1.522 RESID 13 (Y): H 7.966 7.966 8.472 -0.506 RESID 14 (F): N 121.130 121.130 123.450 -2.320 RESID 14 (F): HA 4.524 4.524 4.537 -0.013 RESID 14 (F): C 175.820 175.820 176.854 -1.034 RESID 14 (F): CA 57.950 57.950 59.353 -1.403 RESID 14 (F): CB 39.510 39.510 38.974 0.536 RESID 14 (F): H 8.006 8.006 8.204 -0.198 RESID 15 (Q): N 121.840 121.840 119.543 2.297 RESID 15 (Q): HA 4.185 4.185 4.019 0.166 RESID 15 (Q): C 176.420 176.420 176.067 0.353 RESID 15 (Q): CA 56.180 56.180 56.782 -0.602 RESID 15 (Q): CB 29.110 29.110 26.344 2.766 RESID 15 (Q): H 8.217 8.217 9.081 -0.864 RESID 16 (G): N 108.430 108.430 106.532 1.898 RESID 16 (G): C 174.140 174.140 174.310 -0.170 RESID 16 (G): CA 45.310 45.310 45.760 -0.450 RESID 16 (G): H 7.907 7.907 7.984 -0.077 RESID 17 (H): N 117.990 117.990 117.357 0.633 RESID 17 (H): HA 3.877 3.877 4.710 -0.833 RESID 17 (H): C 174.610 174.610 174.336 0.274 RESID 17 (H): CA 55.430 55.430 55.481 -0.051 RESID 17 (H): CB 29.280 29.280 32.316 -3.036 RESID 17 (H): H 8.250 8.250 7.853 0.397 RESID 18 (M): N 121.430 121.430 120.872 0.558 RESID 18 (M): HA 4.395 4.395 4.530 -0.135 RESID 18 (M): C 175.750 175.750 176.254 -0.504 RESID 18 (M): CA 55.660 55.660 55.260 0.400 RESID 18 (M): CB 32.740 32.740 33.194 -0.454 RESID 18 (M): H 8.320 8.320 7.948 0.372 RESID 19 (A): N 125.550 125.550 122.588 2.962 RESID 19 (A): HA 4.272 4.272 4.650 -0.378 RESID 19 (A): C 176.950 176.950 176.904 0.046 RESID 19 (A): CA 52.260 52.260 51.336 0.924 RESID 19 (A): CB 19.130 19.130 19.219 -0.089 RESID 19 (A): H 8.262 8.262 8.314 -0.052 RESID 20 (A): N 124.430 124.430 122.996 1.434 RESID 20 (A): HA 4.536 4.536 4.505 0.031 RESID 20 (A): C 175.390 175.390 175.738 -0.348 RESID 20 (A): CA 50.100 50.100 50.581 -0.481 RESID 20 (A): CB 18.420 18.420 18.592 -0.172 RESID 20 (A): H 8.083 8.083 7.776 0.307 RESID 21 (P): HA 4.450 4.450 4.175 0.275 RESID 21 (P): C 175.770 175.770 176.149 -0.379 RESID 21 (P): CA 55.520 55.520 63.506 -7.986 RESID 21 (P): CB 32.960 32.960 31.925 1.035 RESID 22 (A): N 124.420 124.420 126.544 -2.124 RESID 22 (A): HA 4.333 4.333 4.328 0.005 RESID 22 (A): C 176.920 176.920 177.518 -0.598 RESID 22 (A): CA 52.350 52.350 52.351 -0.001 RESID 22 (A): CB 19.190 19.190 19.533 -0.343 RESID 22 (A): H 8.235 8.235 8.133 0.102 RESID 23 (R): N 120.140 120.140 122.100 -1.960 RESID 23 (R): HA 4.343 4.343 4.195 0.148 RESID 23 (R): C 176.220 176.220 175.239 0.981 RESID 23 (R): CA 57.000 57.000 57.439 -0.439 RESID 23 (R): CB 33.490 33.490 31.305 2.185 RESID 23 (R): H 9.271 9.271 8.575 0.696 RESID 24 (F): N 119.130 119.130 115.611 3.519 RESID 24 (F): HA 5.382 5.382 5.320 0.062 RESID 24 (F): C 175.910 175.910 174.587 1.323 RESID 24 (F): CA 56.850 56.850 56.807 0.043 RESID 24 (F): CB 43.560 43.560 43.196 0.364 RESID 24 (F): H 9.270 9.270 7.444 1.826 RESID 25 (C): N 116.300 116.300 118.799 -2.499 RESID 25 (C): HA 5.319 5.319 5.552 -0.233 RESID 25 (C): C 172.990 172.990 172.968 0.022 RESID 25 (C): CA 54.200 54.200 57.229 -3.029 RESID 25 (C): CB 39.740 39.740 30.070 9.670 RESID 25 (C): H 9.254 9.254 9.298 -0.044 RESID 26 (V): N 126.290 126.290 125.452 0.838 RESID 26 (V): HA 4.382 4.382 4.793 -0.411 RESID 26 (V): C 174.520 174.520 174.325 0.195 RESID 26 (V): CA 60.740 60.740 59.899 0.841 RESID 26 (V): CB 32.380 32.380 34.148 -1.768 RESID 26 (V): H 9.512 9.512 8.994 0.518 RESID 27 (Y): N 123.620 123.620 123.453 0.167 RESID 27 (Y): HA 5.144 5.144 5.607 -0.463 RESID 27 (Y): C 175.400 175.400 175.198 0.202 RESID 27 (Y): CA 57.100 57.100 55.621 1.479 RESID 27 (Y): CB 40.860 40.860 40.872 -0.012 RESID 27 (Y): H 8.240 8.240 8.788 -0.548 RESID 28 (Y): N 119.740 119.740 120.310 -0.570 RESID 28 (Y): HA 5.273 5.273 5.223 0.050 RESID 28 (Y): C 174.590 174.590 174.584 0.006 RESID 28 (Y): CA 56.900 56.900 56.278 0.622 RESID 28 (Y): CB 44.090 44.090 42.939 1.151 RESID 28 (Y): H 9.448 9.448 9.265 0.183 RESID 29 (D): N 118.650 118.650 122.480 -3.830 RESID 29 (D): HA 5.255 5.255 5.036 0.219 RESID 29 (D): C 177.670 177.670 176.093 1.577 RESID 29 (D): CA 52.800 52.800 54.084 -1.284 RESID 29 (D): CB 41.350 41.350 41.761 -0.411 RESID 29 (D): H 8.995 8.995 9.023 -0.028 RESID 30 (G): N 114.740 114.740 116.079 -1.339 RESID 30 (G): C 173.320 173.320 173.564 -0.244 RESID 30 (G): CA 44.110 44.110 44.795 -0.685 RESID 30 (G): H 9.046 9.046 9.084 -0.038 RESID 31 (H): N 113.880 113.880 118.095 -4.215 RESID 31 (H): HA 4.493 4.493 4.518 -0.025 RESID 31 (H): C 175.230 175.230 174.040 1.190 RESID 31 (H): CA 55.980 55.980 55.927 0.053 RESID 31 (H): CB 30.630 30.630 30.258 0.372 RESID 31 (H): H 8.306 8.306 8.370 -0.064 RESID 32 (L): N 124.060 124.060 123.231 0.829 RESID 32 (L): HA 4.824 4.824 4.742 0.082 RESID 32 (L): C 176.030 176.030 175.274 0.756 RESID 32 (L): CA 52.080 52.080 51.795 0.285 RESID 32 (L): CB 41.540 41.540 42.306 -0.766 RESID 32 (L): H 8.477 8.477 7.644 0.833 RESID 33 (P): HA 3.753 3.753 3.962 -0.209 RESID 33 (P): C 177.880 177.880 177.899 -0.019 RESID 33 (P): CA 65.500 65.500 65.777 -0.277 RESID 33 (P): CB 31.770 31.770 31.687 0.083 RESID 34 (A): N 115.220 115.220 115.751 -0.531 RESID 34 (A): HA 4.193 4.193 4.239 -0.046 RESID 34 (A): C 179.120 179.120 178.769 0.351 RESID 34 (A): CA 54.610 54.610 54.125 0.485 RESID 34 (A): CB 19.430 19.430 18.757 0.673 RESID 34 (A): H 8.193 8.193 8.579 -0.386 RESID 35 (T): N 102.120 102.120 113.498 -11.378 RESID 35 (T): HA 4.597 4.597 4.301 0.296 RESID 35 (T): C 175.610 175.610 175.066 0.544 RESID 35 (T): CA 60.400 60.400 62.368 -1.968 RESID 35 (T): CB 70.550 70.550 69.171 1.379 RESID 35 (T): H 7.187 7.187 7.583 -0.396 RESID 36 (R): N 122.520 122.520 121.973 0.547 RESID 36 (R): HA 4.763 4.763 4.575 0.188 RESID 36 (R): C 175.220 175.220 175.570 -0.350 RESID 36 (R): CA 56.090 56.090 55.501 0.589 RESID 36 (R): CB 29.880 29.880 31.325 -1.445 RESID 36 (R): H 7.918 7.918 7.545 0.373 RESID 37 (V): N 122.110 122.110 120.975 1.135 RESID 37 (V): HA 4.341 4.341 4.357 -0.016 RESID 37 (V): C 175.690 175.690 175.657 0.033 RESID 37 (V): CA 61.330 61.330 60.438 0.892 RESID 37 (V): CB 35.050 35.050 33.520 1.530 RESID 37 (V): H 8.603 8.603 8.329 0.274 RESID 38 (L): N 130.470 130.470 128.250 2.220 RESID 38 (L): HA 3.769 3.769 4.148 -0.379 RESID 38 (L): C 176.510 176.510 175.709 0.801 RESID 38 (L): CA 57.370 57.370 55.928 1.442 RESID 38 (L): CB 41.820 41.820 41.795 0.025 RESID 38 (L): H 8.708 8.708 8.657 0.051 RESID 39 (L): N 126.440 126.440 127.433 -0.993 RESID 39 (L): HA 4.627 4.627 4.494 0.133 RESID 39 (L): C 176.800 176.800 176.477 0.323 RESID 39 (L): CA 55.730 55.730 55.564 0.166 RESID 39 (L): CB 42.330 42.330 43.081 -0.751 RESID 39 (L): H 9.254 9.254 8.773 0.481 RESID 40 (M): N 114.550 114.550 113.918 0.632 RESID 40 (M): HA 4.471 4.471 4.697 -0.226 RESID 40 (M): C 173.750 173.750 173.716 0.034 RESID 40 (M): CA 56.040 56.040 54.953 1.087 RESID 40 (M): CB 36.880 36.880 37.488 -0.608 RESID 40 (M): H 7.054 7.054 7.448 -0.394 RESID 41 (Y): N 123.270 123.270 119.253 4.017 RESID 41 (Y): HA 4.813 4.813 5.530 -0.717 RESID 41 (Y): C 175.680 175.680 175.616 0.064 RESID 41 (Y): CA 57.940 57.940 56.686 1.254 RESID 41 (Y): CB 39.460 39.460 40.691 -1.231 RESID 41 (Y): H 8.563 8.563 8.411 0.152 RESID 42 (V): N 123.930 123.930 121.391 2.539 RESID 42 (V): HA 4.409 4.409 4.627 -0.218 RESID 42 (V): C 175.600 175.600 174.185 1.415 RESID 42 (V): CA 61.480 61.480 60.915 0.565 RESID 42 (V): CB 35.310 35.310 36.267 -0.957 RESID 42 (V): H 9.442 9.442 9.468 -0.026 RESID 43 (R): N 129.290 129.290 125.612 3.678 RESID 43 (R): HA 3.924 3.924 4.622 -0.698 RESID 43 (R): C 177.010 177.010 176.382 0.628 RESID 43 (R): CA 56.760 56.760 55.796 0.964 RESID 43 (R): CB 29.980 29.980 31.663 -1.683 RESID 43 (R): H 8.940 8.940 8.901 0.039 RESID 44 (I): N 128.260 128.260 125.249 3.011 RESID 44 (I): HA 3.686 3.686 3.727 -0.041 RESID 44 (I): C 177.020 177.020 176.680 0.340 RESID 44 (I): CA 64.930 64.930 62.527 2.403 RESID 44 (I): CB 37.240 37.240 35.799 1.441 RESID 44 (I): H 8.345 8.345 8.276 0.069 RESID 45 (G): N 115.530 115.530 116.537 -1.007 RESID 45 (G): C 174.860 174.860 173.933 0.927 RESID 45 (G): CA 44.240 44.240 44.985 -0.745 RESID 45 (G): H 9.423 9.423 9.137 0.286 RESID 46 (T): N 111.410 111.410 114.183 -2.773 RESID 46 (T): HA 4.974 4.974 4.743 0.231 RESID 46 (T): C 172.310 172.310 174.118 -1.808 RESID 46 (T): CA 60.280 60.280 59.792 0.488 RESID 46 (T): CB 72.160 72.160 71.060 1.100 RESID 46 (T): H 7.925 7.925 7.844 0.081 RESID 47 (T): N 109.430 109.430 111.890 -2.460 RESID 47 (T): HA 5.383 5.383 5.108 0.275 RESID 47 (T): C 174.560 174.560 173.970 0.590 RESID 47 (T): CA 59.240 59.240 60.219 -0.979 RESID 47 (T): CB 71.840 71.840 70.914 0.926 RESID 47 (T): H 7.784 7.784 8.241 -0.457 RESID 48 (A): N 122.630 122.630 122.964 -0.334 RESID 48 (A): HA 4.658 4.658 4.581 0.077 RESID 48 (A): C 175.620 175.620 175.410 0.210 RESID 48 (A): CA 51.600 51.600 51.714 -0.114 RESID 48 (A): CB 24.410 24.410 22.169 2.241 RESID 48 (A): H 8.681 8.681 8.952 -0.271 RESID 49 (T): N 116.020 116.020 117.953 -1.933 RESID 49 (T): HA 4.914 4.914 4.860 0.054 RESID 49 (T): C 174.400 174.400 174.006 0.394 RESID 49 (T): CA 62.320 62.320 62.361 -0.041 RESID 49 (T): CB 69.260 69.260 68.737 0.523 RESID 49 (T): H 8.347 8.347 8.331 0.016 RESID 50 (I): N 126.050 126.050 128.885 -2.835 RESID 50 (I): HA 4.436 4.436 4.276 0.160 RESID 50 (I): C 175.080 175.080 175.474 -0.394 RESID 50 (I): CA 59.510 59.510 58.828 0.682 RESID 50 (I): CB 40.670 40.670 38.985 1.685 RESID 50 (I): H 9.199 9.199 9.132 0.067 RESID 51 (T): N 120.630 120.630 122.400 -1.770 RESID 51 (T): HA 5.312 5.312 5.447 -0.135 RESID 51 (T): C 174.250 174.250 173.197 1.053 RESID 51 (T): CA 61.030 61.030 61.334 -0.304 RESID 51 (T): CB 69.850 69.850 70.046 -0.196 RESID 51 (T): H 8.500 8.500 8.575 -0.075 RESID 52 (A): N 127.710 127.710 127.369 0.341 RESID 52 (A): HA 4.711 4.711 4.882 -0.171 RESID 52 (A): C 176.530 176.530 176.872 -0.342 RESID 52 (A): CA 51.980 51.980 51.858 0.122 RESID 52 (A): CB 22.720 22.720 21.913 0.807 RESID 52 (A): H 9.202 9.202 9.165 0.037 RESID 53 (R): N 118.780 118.780 122.302 -3.522 RESID 53 (R): HA 3.856 3.856 3.986 -0.130 RESID 53 (R): C 177.070 177.070 175.907 1.163 RESID 53 (R): CA 57.030 57.030 56.583 0.447 RESID 53 (R): CB 27.040 27.040 27.995 -0.955 RESID 53 (R): H 9.303 9.303 9.200 0.103 RESID 54 (G): N 104.070 104.070 103.363 0.707 RESID 54 (G): C 174.110 174.110 173.883 0.227 RESID 54 (G): CA 45.360 45.360 45.076 0.284 RESID 54 (G): H 8.714 8.714 8.449 0.265 RESID 55 (H): N 119.170 119.170 120.713 -1.543 RESID 55 (H): HA 4.776 4.776 4.470 0.306 RESID 55 (H): C 172.310 172.310 173.589 -1.279 RESID 55 (H): CA 54.030 54.030 55.426 -1.396 RESID 55 (H): CB 32.100 32.100 30.735 1.365 RESID 55 (H): H 8.227 8.227 8.150 0.077 RESID 56 (E): N 119.640 119.640 123.627 -3.987 RESID 56 (E): HA 5.087 5.087 4.915 0.172 RESID 56 (E): C 176.150 176.150 175.426 0.724 RESID 56 (E): CA 55.090 55.090 55.163 -0.073 RESID 56 (E): CB 31.780 31.780 30.394 1.386 RESID 56 (E): H 8.024 8.024 8.636 -0.612 RESID 57 (F): N 121.660 121.660 125.333 -3.673 RESID 57 (F): HA 4.774 4.774 4.691 0.083 RESID 57 (F): C 173.930 173.930 174.754 -0.824 RESID 57 (F): CA 56.470 56.470 56.791 -0.321 RESID 57 (F): CB 41.450 41.450 40.209 1.241 RESID 57 (F): H 9.219 9.219 9.162 0.057 RESID 58 (E): N 125.630 125.630 126.363 -0.733 RESID 58 (E): HA 5.224 5.224 4.759 0.465 RESID 58 (E): C 175.820 175.820 175.767 0.053 RESID 58 (E): CA 55.460 55.460 55.351 0.109 RESID 58 (E): CB 29.950 29.950 29.826 0.124 RESID 58 (E): H 8.597 8.597 8.967 -0.370 RESID 59 (V): N 120.690 120.690 120.420 0.270 RESID 59 (V): HA 5.415 5.415 4.617 0.798 RESID 59 (V): C 174.790 174.790 174.004 0.786 RESID 59 (V): CA 58.550 58.550 59.397 -0.847 RESID 59 (V): CB 34.150 34.150 34.725 -0.575 RESID 59 (V): H 8.809 8.809 9.092 -0.283 RESID 60 (E): N 118.570 118.570 122.696 -4.126 RESID 60 (E): HA 4.617 4.617 4.670 -0.053 RESID 60 (E): C 176.050 176.050 175.378 0.672 RESID 60 (E): CA 54.180 54.180 54.179 0.001 RESID 60 (E): CB 32.050 32.050 33.167 -1.117 RESID 60 (E): H 8.024 8.024 8.604 -0.580 RESID 61 (A): N 132.630 132.630 132.492 0.138 RESID 61 (A): HA 4.699 4.699 4.561 0.138 RESID 61 (A): C 176.260 176.260 177.567 -1.307 RESID 61 (A): CA 50.520 50.520 51.733 -1.213 RESID 61 (A): CB 17.710 17.710 18.851 -1.141 RESID 61 (A): H 8.230 8.230 9.058 -0.828 RESID 62 (K): N 126.080 126.080 123.705 2.375 RESID 62 (K): HA 3.998 3.998 4.127 -0.129 RESID 62 (K): C 177.030 177.030 176.826 0.204 RESID 62 (K): CA 59.590 59.590 58.606 0.984 RESID 62 (K): CB 34.540 34.540 32.894 1.646 RESID 62 (K): H 9.070 9.070 8.094 0.976 RESID 63 (D): N 110.550 110.550 112.897 -2.347 RESID 63 (D): HA 4.386 4.386 4.781 -0.395 RESID 63 (D): C 175.810 175.810 176.126 -0.316 RESID 63 (D): CA 53.150 53.150 53.213 -0.063 RESID 63 (D): CB 41.250 41.250 42.775 -1.525 RESID 63 (D): H 7.507 7.507 7.871 -0.364 RESID 64 (Q): N 112.740 112.740 118.479 -5.739 RESID 64 (Q): HA 4.100 4.100 4.100 -0.000 RESID 64 (Q): C 175.950 175.950 176.508 -0.558 RESID 64 (Q): CA 57.690 57.690 58.344 -0.654 RESID 64 (Q): CB 27.840 27.840 28.712 -0.872 RESID 64 (Q): H 8.410 8.410 8.662 -0.252 RESID 65 (N): N 117.790 117.790 115.477 2.313 RESID 65 (N): HA 4.579 4.579 4.709 -0.130 RESID 65 (N): C 177.250 177.250 174.937 2.313 RESID 65 (N): CA 55.120 55.120 54.384 0.736 RESID 65 (N): CB 37.910 37.910 39.417 -1.507 RESID 65 (N): H 8.747 8.747 7.769 0.978 RESID 66 (C): N 112.640 112.640 115.487 -2.847 RESID 66 (C): HA 4.425 4.425 4.193 0.232 RESID 66 (C): C 174.970 174.970 173.848 1.122 RESID 66 (C): CA 55.130 55.130 59.250 -4.120 RESID 66 (C): CB 36.160 36.160 25.132 11.028 RESID 66 (C): H 8.527 8.527 7.713 0.814 RESID 67 (K): N 116.240 116.240 121.556 -5.316 RESID 67 (K): HA 4.177 4.177 4.474 -0.297 RESID 67 (K): C 178.480 178.480 175.760 2.720 RESID 67 (K): CA 56.860 56.860 54.583 2.277 RESID 67 (K): CB 32.120 32.120 33.859 -1.739 RESID 67 (K): H 8.014 8.014 8.226 -0.212 RESID 68 (V): N 126.980 126.980 128.191 -1.211 RESID 68 (V): HA 3.675 3.675 4.164 -0.489 RESID 68 (V): C 174.460 174.460 174.208 0.252 RESID 68 (V): CA 64.750 64.750 61.809 2.942 RESID 68 (V): CB 30.160 30.160 31.846 -1.687 RESID 68 (V): H 8.967 8.967 8.745 0.222 RESID 69 (I): N 132.540 132.540 129.421 3.119 RESID 69 (I): HA 4.179 4.179 4.664 -0.485 RESID 69 (I): C 175.060 175.060 175.355 -0.295 RESID 69 (I): CA 60.560 60.560 59.731 0.829 RESID 69 (I): CB 41.490 41.490 40.237 1.253 RESID 69 (I): H 8.689 8.689 7.812 0.877 RESID 70 (L): N 125.290 125.290 125.164 0.126 RESID 70 (L): HA 5.298 5.298 4.780 0.518 RESID 70 (L): C 180.800 180.800 179.276 1.524 RESID 70 (L): CA 53.190 53.190 54.597 -1.407 RESID 70 (L): CB 41.150 41.150 42.493 -1.343 RESID 70 (L): H 8.829 8.829 9.257 -0.428 RESID 71 (T): N 115.510 115.510 112.702 2.808 RESID 71 (T): HA 4.094 4.094 4.186 -0.092 RESID 71 (T): C 176.240 176.240 175.827 0.413 RESID 71 (T): CA 63.950 63.950 64.858 -0.908 RESID 71 (T): CB 68.280 68.280 68.685 -0.405 RESID 71 (T): H 8.546 8.546 8.709 -0.163 RESID 72 (N): N 117.010 117.010 118.571 -1.561 RESID 72 (N): HA 4.564 4.564 4.744 -0.180 RESID 72 (N): C 177.340 177.340 175.835 1.505 RESID 72 (N): CA 52.710 52.710 53.580 -0.870 RESID 72 (N): CB 37.220 37.220 38.683 -1.463 RESID 72 (N): H 8.162 8.162 8.219 -0.057 RESID 73 (G): N 106.660 106.660 107.265 -0.605 RESID 73 (G): C 175.020 175.020 173.616 1.404 RESID 73 (G): CA 45.700 45.700 45.568 0.133 RESID 73 (G): H 7.985 7.985 7.800 0.185 RESID 74 (K): N 120.730 120.730 119.614 1.116 RESID 74 (K): HA 4.298 4.298 4.573 -0.275 RESID 74 (K): C 175.720 175.720 175.818 -0.098 RESID 74 (K): CA 55.730 55.730 54.608 1.121 RESID 74 (K): CB 32.490 32.490 33.536 -1.046 RESID 74 (K): H 7.820 7.820 7.968 -0.148 RESID 75 (Q): N 119.590 119.590 121.425 -1.835 RESID 75 (Q): HA 4.156 4.156 4.587 -0.431 RESID 75 (Q): C 176.490 176.490 176.057 0.433 RESID 75 (Q): CA 55.580 55.580 55.863 -0.283 RESID 75 (Q): CB 29.020 29.020 28.971 0.049 RESID 75 (Q): H 8.273 8.273 8.662 -0.389 RESID 76 (A): N 129.340 129.340 129.320 0.020 RESID 76 (A): HA 4.166 4.166 4.278 -0.112 RESID 76 (A): C 174.920 174.920 175.496 -0.576 RESID 76 (A): CA 50.080 50.080 50.701 -0.621 RESID 76 (A): CB 17.880 17.880 17.955 -0.075 RESID 76 (A): H 8.698 8.698 8.408 0.290 RESID 77 (P): HA 4.237 4.237 4.213 0.024 RESID 77 (P): C 178.170 178.170 177.594 0.576 RESID 77 (P): CA 62.170 62.170 62.960 -0.790 RESID 77 (P): CB 31.470 31.470 31.928 -0.458 RESID 78 (D): N 121.040 121.040 121.821 -0.781 RESID 78 (D): HA 4.217 4.217 4.259 -0.042 RESID 78 (D): C 176.610 176.610 176.958 -0.348 RESID 78 (D): CA 56.500 56.500 56.996 -0.496 RESID 78 (D): CB 40.530 40.530 40.574 -0.044 RESID 78 (D): H 8.607 8.607 8.552 0.055 RESID 79 (W): N 114.440 114.440 113.257 1.183 RESID 79 (W): HA 4.492 4.492 4.555 -0.063 RESID 79 (W): C 175.280 175.280 175.700 -0.420 RESID 79 (W): CA 54.630 54.630 55.584 -0.954 RESID 79 (W): CB 29.140 29.140 29.188 -0.048 RESID 79 (W): H 6.768 6.768 7.546 -0.778 RESID 80 (L): N 123.450 123.450 124.556 -1.106 RESID 80 (L): HA 4.761 4.761 4.686 0.075 RESID 80 (L): C 174.270 174.270 175.174 -0.904 RESID 80 (L): CA 54.850 54.850 53.449 1.401 RESID 80 (L): CB 41.890 41.890 40.878 1.012 RESID 80 (L): H 6.577 6.577 7.148 -0.571 RESID 81 (A): N 130.910 130.910 130.244 0.666 RESID 81 (A): HA 4.667 4.667 4.659 0.008 RESID 81 (A): C 175.210 175.210 175.454 -0.244 RESID 81 (A): CA 50.310 50.310 50.760 -0.450 RESID 81 (A): CB 23.270 23.270 21.331 1.938 RESID 81 (A): H 9.037 9.037 8.812 0.225 RESID 82 (A): N 119.120 119.120 127.627 -8.507 RESID 82 (A): HA 5.677 5.677 4.923 0.754 RESID 82 (A): C 177.280 177.280 176.480 0.800 RESID 82 (A): CA 51.010 51.010 50.440 0.570 RESID 82 (A): CB 22.240 22.240 20.615 1.625 RESID 82 (A): H 8.159 8.159 8.565 -0.406 RESID 83 (E): N 116.910 116.910 122.235 -5.325 RESID 83 (E): HA 4.938 4.938 4.910 0.028 RESID 83 (E): C 172.560 172.560 174.299 -1.739 RESID 83 (E): CA 53.010 53.010 52.735 0.275 RESID 83 (E): CB 32.470 32.470 32.344 0.126 RESID 83 (E): H 8.614 8.614 8.620 -0.006 RESID 84 (P): HA 5.513 5.513 4.463 1.050 RESID 84 (P): C 177.340 177.340 175.733 1.607 RESID 84 (P): CA 62.930 62.930 62.995 -0.065 RESID 84 (P): CB 32.420 32.420 31.875 0.545 N HA C CA CB H RESID 9 (R): -0.898 0.350 2.156 -0.445 1.257 -0.007 RESID 10 (E): 0.608 -0.293 1.383 2.855 -2.686 0.347 RESID 11 (N): 1.471 0.074 0.258 -1.319 -0.266 -0.007 RESID 12 (L): 2.406 -0.123 1.816 1.533 -0.918 0.213 RESID 13 (Y): -2.851 -0.074 0.526 1.383 1.522 -0.506 RESID 14 (F): -2.320 -0.013 -1.034 -1.403 0.536 -0.198 RESID 15 (Q): 2.297 0.166 0.353 -0.602 2.766 -0.864 RESID 16 (G): 1.898 ----- -0.170 -0.450 ----- -0.077 RESID 17 (H): 0.633 -0.833 0.274 -0.051 -3.036 0.397 RESID 18 (M): 0.558 -0.135 -0.504 0.400 -0.454 0.372 RESID 19 (A): 2.962 -0.378 0.046 0.924 -0.089 -0.052 RESID 20 (A): 1.434 0.031 -0.348 -0.481 -0.172 0.307 RESID 21 (P): ----- 0.275 -0.379 -7.986 1.035 ----- RESID 22 (A): -2.124 0.005 -0.598 -0.001 -0.343 0.102 RESID 23 (R): -1.960 0.148 0.981 -0.439 2.185 0.696 RESID 24 (F): 3.519 0.062 1.323 0.043 0.364 1.826 RESID 25 (C): -2.499 -0.233 0.022 -3.029 9.670 -0.044 RESID 26 (V): 0.838 -0.411 0.195 0.841 -1.768 0.518 RESID 27 (Y): 0.167 -0.463 0.202 1.479 -0.012 -0.548 RESID 28 (Y): -0.570 0.050 0.006 0.622 1.151 0.183 RESID 29 (D): -3.830 0.219 1.577 -1.284 -0.411 -0.028 RESID 30 (G): -1.339 ----- -0.244 -0.685 ----- -0.038 RESID 31 (H): -4.215 -0.025 1.190 0.053 0.372 -0.064 RESID 32 (L): 0.829 0.082 0.756 0.285 -0.766 0.833 RESID 33 (P): ----- -0.209 -0.019 -0.277 0.083 ----- RESID 34 (A): -0.531 -0.046 0.351 0.485 0.673 -0.386 RESID 35 (T): -11.378 0.296 0.544 -1.968 1.379 -0.396 RESID 36 (R): 0.547 0.188 -0.350 0.589 -1.445 0.373 RESID 37 (V): 1.135 -0.016 0.033 0.892 1.530 0.274 RESID 38 (L): 2.220 -0.379 0.801 1.442 0.025 0.051 RESID 39 (L): -0.993 0.133 0.323 0.166 -0.751 0.481 RESID 40 (M): 0.632 -0.226 0.034 1.087 -0.608 -0.394 RESID 41 (Y): 4.017 -0.717 0.064 1.254 -1.231 0.152 RESID 42 (V): 2.539 -0.218 1.415 0.565 -0.957 -0.026 RESID 43 (R): 3.678 -0.698 0.628 0.964 -1.683 0.039 RESID 44 (I): 3.011 -0.041 0.340 2.403 1.441 0.069 RESID 45 (G): -1.007 ----- 0.927 -0.745 ----- 0.286 RESID 46 (T): -2.773 0.231 -1.808 0.488 1.100 0.081 RESID 47 (T): -2.460 0.275 0.590 -0.979 0.926 -0.457 RESID 48 (A): -0.334 0.077 0.210 -0.114 2.241 -0.271 RESID 49 (T): -1.933 0.054 0.394 -0.041 0.523 0.016 RESID 50 (I): -2.835 0.160 -0.394 0.682 1.685 0.067 RESID 51 (T): -1.770 -0.135 1.053 -0.304 -0.196 -0.075 RESID 52 (A): 0.341 -0.171 -0.342 0.122 0.807 0.037 RESID 53 (R): -3.522 -0.130 1.163 0.447 -0.955 0.103 RESID 54 (G): 0.707 ----- 0.227 0.284 ----- 0.265 RESID 55 (H): -1.543 0.306 -1.279 -1.396 1.365 0.077 RESID 56 (E): -3.987 0.172 0.724 -0.073 1.386 -0.612 RESID 57 (F): -3.673 0.083 -0.824 -0.321 1.241 0.057 RESID 58 (E): -0.733 0.465 0.053 0.109 0.124 -0.370 RESID 59 (V): 0.270 0.798 0.786 -0.847 -0.575 -0.283 RESID 60 (E): -4.126 -0.053 0.672 0.001 -1.117 -0.580 RESID 61 (A): 0.138 0.138 -1.307 -1.213 -1.141 -0.828 RESID 62 (K): 2.375 -0.129 0.204 0.984 1.646 0.976 RESID 63 (D): -2.347 -0.395 -0.316 -0.063 -1.525 -0.364 RESID 64 (Q): -5.739 -0.000 -0.558 -0.654 -0.872 -0.252 RESID 65 (N): 2.313 -0.130 2.313 0.736 -1.507 0.978 RESID 66 (C): -2.847 0.232 1.122 -4.120 11.028 0.814 RESID 67 (K): -5.316 -0.297 2.720 2.277 -1.739 -0.212 RESID 68 (V): -1.211 -0.489 0.252 2.942 -1.687 0.222 RESID 69 (I): 3.119 -0.485 -0.295 0.829 1.253 0.877 RESID 70 (L): 0.126 0.518 1.524 -1.407 -1.343 -0.428 RESID 71 (T): 2.808 -0.092 0.413 -0.908 -0.405 -0.163 RESID 72 (N): -1.561 -0.180 1.505 -0.870 -1.463 -0.057 RESID 73 (G): -0.605 ----- 1.404 0.133 ----- 0.185 RESID 74 (K): 1.116 -0.275 -0.098 1.121 -1.046 -0.148 RESID 75 (Q): -1.835 -0.431 0.433 -0.283 0.049 -0.389 RESID 76 (A): 0.020 -0.112 -0.576 -0.621 -0.075 0.290 RESID 77 (P): ----- 0.024 0.576 -0.790 -0.458 ----- RESID 78 (D): -0.781 -0.042 -0.348 -0.496 -0.044 0.055 RESID 79 (W): 1.183 -0.063 -0.420 -0.954 -0.048 -0.778 RESID 80 (L): -1.106 0.075 -0.904 1.401 1.012 -0.571 RESID 81 (A): 0.666 0.008 -0.244 -0.450 1.938 0.225 RESID 82 (A): -8.507 0.754 0.800 0.570 1.625 -0.406 RESID 83 (E): -5.325 0.028 -1.739 0.275 0.126 -0.006 RESID 84 (P): ----- 1.050 1.607 -0.065 0.545 ----- DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 73 Average Difference: 0.687 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 82 Average Difference: -0.023 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 77 Average Difference: -0.325 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.459 ppm Count: 77 Average Difference: 0.056 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 2.122 ppm Count: 71 Average Difference: -0.321 +/- 2.113 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 73 Average Difference: -0.024 +/- 0.457 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 109.841 0.879 RESID 8 (G): C 174.650 174.650 173.584 1.066 RESID 8 (G): CA 45.470 45.470 44.909 0.561 RESID 8 (G): H 8.462 8.462 8.235 0.227 RESID 9 (R): N 120.430 120.430 123.337 -2.907 RESID 9 (R): HA 4.318 4.318 4.449 -0.131 RESID 9 (R): C 176.790 176.790 175.330 1.460 RESID 9 (R): CA 56.340 56.340 55.356 0.984 RESID 9 (R): CB 30.530 30.530 30.906 -0.376 RESID 9 (R): H 8.206 8.206 8.507 -0.301 RESID 10 (E): N 121.220 121.220 125.122 -3.902 RESID 10 (E): HA 4.210 4.210 4.110 0.100 RESID 10 (E): C 176.600 176.600 175.960 0.640 RESID 10 (E): CA 57.270 57.270 56.934 0.336 RESID 10 (E): CB 29.780 29.780 28.874 0.906 RESID 10 (E): H 8.562 8.562 8.757 -0.195 RESID 11 (N): N 118.900 118.900 121.180 -2.280 RESID 11 (N): HA 4.670 4.670 4.285 0.385 RESID 11 (N): C 175.420 175.420 174.241 1.179 RESID 11 (N): CA 53.450 53.450 52.574 0.876 RESID 11 (N): CB 38.710 38.710 38.615 0.094 RESID 11 (N): H 8.337 8.337 8.516 -0.179 RESID 12 (L): N 121.830 121.830 122.066 -0.236 RESID 12 (L): HA 4.192 4.192 4.145 0.047 RESID 12 (L): C 177.290 177.290 174.763 2.527 RESID 12 (L): CA 55.630 55.630 54.186 1.444 RESID 12 (L): CB 42.260 42.260 40.841 1.419 RESID 12 (L): H 7.988 7.988 7.314 0.674 RESID 13 (Y): N 119.550 119.550 126.169 -6.619 RESID 13 (Y): HA 4.498 4.498 4.529 -0.031 RESID 13 (Y): C 175.950 175.950 175.711 0.239 RESID 13 (Y): CA 57.930 57.930 57.090 0.840 RESID 13 (Y): CB 38.590 38.590 38.683 -0.093 RESID 13 (Y): H 7.966 7.966 7.754 0.212 RESID 14 (F): N 121.130 121.130 124.741 -3.611 RESID 14 (F): HA 4.524 4.524 4.523 0.001 RESID 14 (F): C 175.820 175.820 176.114 -0.294 RESID 14 (F): CA 57.950 57.950 58.054 -0.104 RESID 14 (F): CB 39.510 39.510 38.928 0.582 RESID 14 (F): H 8.006 8.006 8.986 -0.980 RESID 15 (Q): N 121.840 121.840 126.710 -4.870 RESID 15 (Q): HA 4.185 4.185 4.593 -0.408 RESID 15 (Q): C 176.420 176.420 175.582 0.838 RESID 15 (Q): CA 56.180 56.180 55.258 0.922 RESID 15 (Q): CB 29.110 29.110 28.223 0.887 RESID 15 (Q): H 8.217 8.217 8.927 -0.710 RESID 16 (G): N 108.430 108.430 110.852 -2.422 RESID 16 (G): C 174.140 174.140 174.426 -0.286 RESID 16 (G): CA 45.310 45.310 45.043 0.267 RESID 16 (G): H 7.907 7.907 8.498 -0.591 RESID 17 (H): N 117.990 117.990 120.627 -2.637 RESID 17 (H): HA 3.877 3.877 4.532 -0.655 RESID 17 (H): C 174.610 174.610 174.359 0.251 RESID 17 (H): CA 55.430 55.430 56.314 -0.884 RESID 17 (H): CB 29.280 29.280 28.930 0.350 RESID 17 (H): H 8.250 8.250 8.120 0.130 RESID 18 (M): N 121.430 121.430 123.760 -2.330 RESID 18 (M): HA 4.395 4.395 4.746 -0.351 RESID 18 (M): C 175.750 175.750 175.492 0.258 RESID 18 (M): CA 55.660 55.660 53.809 1.851 RESID 18 (M): CB 32.740 32.740 34.683 -1.943 RESID 18 (M): H 8.320 8.320 8.169 0.151 RESID 19 (A): N 125.550 125.550 123.483 2.067 RESID 19 (A): HA 4.272 4.272 4.416 -0.144 RESID 19 (A): C 176.950 176.950 176.942 0.008 RESID 19 (A): CA 52.260 52.260 52.198 0.062 RESID 19 (A): CB 19.130 19.130 18.407 0.723 RESID 19 (A): H 8.262 8.262 8.504 -0.242 RESID 20 (A): N 124.430 124.430 120.344 4.086 RESID 20 (A): HA 4.536 4.536 4.158 0.378 RESID 20 (A): C 175.390 175.390 174.790 0.600 RESID 20 (A): CA 50.100 50.100 51.428 -1.329 RESID 20 (A): CB 18.420 18.420 18.108 0.312 RESID 20 (A): H 8.083 8.083 7.693 0.390 RESID 21 (P): HA 4.450 4.450 4.387 0.063 RESID 21 (P): C 175.770 175.770 175.961 -0.191 RESID 21 (P): CA 55.520 55.520 63.039 -7.519 RESID 21 (P): CB 32.960 32.960 32.285 0.675 RESID 22 (A): N 124.420 124.420 126.754 -2.334 RESID 22 (A): HA 4.333 4.333 4.282 0.051 RESID 22 (A): C 176.920 176.920 177.379 -0.459 RESID 22 (A): CA 52.350 52.350 52.252 0.098 RESID 22 (A): CB 19.190 19.190 19.680 -0.490 RESID 22 (A): H 8.235 8.235 8.263 -0.028 RESID 23 (R): N 120.140 120.140 121.323 -1.183 RESID 23 (R): HA 4.343 4.343 4.392 -0.049 RESID 23 (R): C 176.220 176.220 176.290 -0.070 RESID 23 (R): CA 57.000 57.000 58.115 -1.115 RESID 23 (R): CB 33.490 33.490 31.972 1.518 RESID 23 (R): H 9.271 9.271 8.912 0.359 RESID 24 (F): N 119.130 119.130 116.169 2.961 RESID 24 (F): HA 5.382 5.382 5.532 -0.150 RESID 24 (F): C 175.910 175.910 174.183 1.727 RESID 24 (F): CA 56.850 56.850 56.630 0.220 RESID 24 (F): CB 43.560 43.560 44.056 -0.496 RESID 24 (F): H 9.270 9.270 8.030 1.240 RESID 25 (C): N 116.300 116.300 119.176 -2.876 RESID 25 (C): HA 5.319 5.319 5.151 0.168 RESID 25 (C): C 172.990 172.990 173.931 -0.941 RESID 25 (C): CA 54.200 54.200 57.972 -3.772 RESID 25 (C): CB 39.740 39.740 29.256 10.483 RESID 25 (C): H 9.254 9.254 9.115 0.139 RESID 26 (V): N 126.290 126.290 124.140 2.150 RESID 26 (V): HA 4.382 4.382 4.123 0.259 RESID 26 (V): C 174.520 174.520 174.741 -0.221 RESID 26 (V): CA 60.740 60.740 61.211 -0.471 RESID 26 (V): CB 32.380 32.380 32.112 0.268 RESID 26 (V): H 9.512 9.512 9.032 0.480 RESID 27 (Y): N 123.620 123.620 126.462 -2.842 RESID 27 (Y): HA 5.144 5.144 5.547 -0.403 RESID 27 (Y): C 175.400 175.400 175.342 0.058 RESID 27 (Y): CA 57.100 57.100 55.870 1.230 RESID 27 (Y): CB 40.860 40.860 40.715 0.145 RESID 27 (Y): H 8.240 8.240 8.819 -0.579 RESID 28 (Y): N 119.740 119.740 119.837 -0.097 RESID 28 (Y): HA 5.273 5.273 5.274 -0.001 RESID 28 (Y): C 174.590 174.590 174.731 -0.141 RESID 28 (Y): CA 56.900 56.900 56.391 0.509 RESID 28 (Y): CB 44.090 44.090 42.694 1.396 RESID 28 (Y): H 9.448 9.448 9.362 0.086 RESID 29 (D): N 118.650 118.650 123.078 -4.428 RESID 29 (D): HA 5.255 5.255 5.172 0.083 RESID 29 (D): C 177.670 177.670 175.895 1.775 RESID 29 (D): CA 52.800 52.800 53.349 -0.549 RESID 29 (D): CB 41.350 41.350 41.331 0.019 RESID 29 (D): H 8.995 8.995 9.196 -0.201 RESID 30 (G): N 114.740 114.740 115.444 -0.704 RESID 30 (G): C 173.320 173.320 172.874 0.446 RESID 30 (G): CA 44.110 44.110 45.206 -1.095 RESID 30 (G): H 9.046 9.046 8.846 0.200 RESID 31 (H): N 113.880 113.880 120.411 -6.531 RESID 31 (H): HA 4.493 4.493 4.539 -0.046 RESID 31 (H): C 175.230 175.230 174.121 1.109 RESID 31 (H): CA 55.980 55.980 57.386 -1.406 RESID 31 (H): CB 30.630 30.630 30.121 0.509 RESID 31 (H): H 8.306 8.306 8.642 -0.336 RESID 32 (L): N 124.060 124.060 119.013 5.047 RESID 32 (L): HA 4.824 4.824 4.675 0.149 RESID 32 (L): C 176.030 176.030 175.168 0.862 RESID 32 (L): CA 52.080 52.080 51.160 0.920 RESID 32 (L): CB 41.540 41.540 45.187 -3.647 RESID 32 (L): H 8.477 8.477 7.631 0.846 RESID 33 (P): HA 3.753 3.753 4.312 -0.559 RESID 33 (P): C 177.880 177.880 176.377 1.503 RESID 33 (P): CA 65.500 65.500 64.502 0.998 RESID 33 (P): CB 31.770 31.770 32.025 -0.255 RESID 34 (A): N 115.220 115.220 116.340 -1.120 RESID 34 (A): HA 4.193 4.193 4.313 -0.120 RESID 34 (A): C 179.120 179.120 177.890 1.230 RESID 34 (A): CA 54.610 54.610 52.709 1.901 RESID 34 (A): CB 19.430 19.430 19.341 0.089 RESID 34 (A): H 8.193 8.193 7.560 0.633 RESID 35 (T): N 102.120 102.120 112.855 -10.735 RESID 35 (T): HA 4.597 4.597 4.443 0.154 RESID 35 (T): C 175.610 175.610 174.067 1.543 RESID 35 (T): CA 60.400 60.400 61.291 -0.891 RESID 35 (T): CB 70.550 70.550 69.732 0.818 RESID 35 (T): H 7.187 7.187 7.910 -0.723 RESID 36 (R): N 122.520 122.520 121.904 0.616 RESID 36 (R): HA 4.763 4.763 4.801 -0.038 RESID 36 (R): C 175.220 175.220 175.189 0.031 RESID 36 (R): CA 56.090 56.090 54.843 1.247 RESID 36 (R): CB 29.880 29.880 30.866 -0.986 RESID 36 (R): H 7.918 7.918 7.546 0.372 RESID 37 (V): N 122.110 122.110 123.925 -1.815 RESID 37 (V): HA 4.341 4.341 4.342 -0.001 RESID 37 (V): C 175.690 175.690 174.993 0.697 RESID 37 (V): CA 61.330 61.330 60.775 0.555 RESID 37 (V): CB 35.050 35.050 34.926 0.124 RESID 37 (V): H 8.603 8.603 8.744 -0.141 RESID 38 (L): N 130.470 130.470 128.963 1.507 RESID 38 (L): HA 3.769 3.769 4.041 -0.272 RESID 38 (L): C 176.510 176.510 175.888 0.622 RESID 38 (L): CA 57.370 57.370 56.270 1.100 RESID 38 (L): CB 41.820 41.820 41.366 0.454 RESID 38 (L): H 8.708 8.708 8.766 -0.058 RESID 39 (L): N 126.440 126.440 129.155 -2.715 RESID 39 (L): HA 4.627 4.627 4.360 0.267 RESID 39 (L): C 176.800 176.800 177.299 -0.499 RESID 39 (L): CA 55.730 55.730 56.132 -0.402 RESID 39 (L): CB 42.330 42.330 42.968 -0.638 RESID 39 (L): H 9.254 9.254 8.998 0.256 RESID 40 (M): N 114.550 114.550 111.146 3.404 RESID 40 (M): HA 4.471 4.471 4.708 -0.237 RESID 40 (M): C 173.750 173.750 173.632 0.118 RESID 40 (M): CA 56.040 56.040 54.928 1.112 RESID 40 (M): CB 36.880 36.880 34.970 1.910 RESID 40 (M): H 7.054 7.054 7.547 -0.493 RESID 41 (Y): N 123.270 123.270 118.794 4.476 RESID 41 (Y): HA 4.813 4.813 5.609 -0.796 RESID 41 (Y): C 175.680 175.680 176.328 -0.648 RESID 41 (Y): CA 57.940 57.940 56.822 1.118 RESID 41 (Y): CB 39.460 39.460 39.705 -0.245 RESID 41 (Y): H 8.563 8.563 8.493 0.070 RESID 42 (V): N 123.930 123.930 122.345 1.585 RESID 42 (V): HA 4.409 4.409 4.536 -0.127 RESID 42 (V): C 175.600 175.600 174.924 0.676 RESID 42 (V): CA 61.480 61.480 61.123 0.356 RESID 42 (V): CB 35.310 35.310 35.140 0.170 RESID 42 (V): H 9.442 9.442 9.241 0.201 RESID 43 (R): N 129.290 129.290 127.601 1.689 RESID 43 (R): HA 3.924 3.924 4.221 -0.297 RESID 43 (R): C 177.010 177.010 176.481 0.529 RESID 43 (R): CA 56.760 56.760 55.350 1.410 RESID 43 (R): CB 29.980 29.980 30.365 -0.385 RESID 43 (R): H 8.940 8.940 8.936 0.004 RESID 44 (I): N 128.260 128.260 126.769 1.491 RESID 44 (I): HA 3.686 3.686 3.894 -0.208 RESID 44 (I): C 177.020 177.020 176.865 0.155 RESID 44 (I): CA 64.930 64.930 61.922 3.008 RESID 44 (I): CB 37.240 37.240 35.279 1.961 RESID 44 (I): H 8.345 8.345 8.300 0.045 RESID 45 (G): N 115.530 115.530 116.605 -1.075 RESID 45 (G): C 174.860 174.860 173.778 1.082 RESID 45 (G): CA 44.240 44.240 44.896 -0.656 RESID 45 (G): H 9.423 9.423 9.186 0.237 RESID 46 (T): N 111.410 111.410 113.908 -2.498 RESID 46 (T): HA 4.974 4.974 4.751 0.223 RESID 46 (T): C 172.310 172.310 173.851 -1.541 RESID 46 (T): CA 60.280 60.280 59.736 0.544 RESID 46 (T): CB 72.160 72.160 71.376 0.784 RESID 46 (T): H 7.925 7.925 7.903 0.022 RESID 47 (T): N 109.430 109.430 112.018 -2.588 RESID 47 (T): HA 5.383 5.383 5.305 0.078 RESID 47 (T): C 174.560 174.560 174.099 0.461 RESID 47 (T): CA 59.240 59.240 60.068 -0.828 RESID 47 (T): CB 71.840 71.840 70.837 1.003 RESID 47 (T): H 7.784 7.784 8.253 -0.469 RESID 48 (A): N 122.630 122.630 124.775 -2.145 RESID 48 (A): HA 4.658 4.658 4.652 0.006 RESID 48 (A): C 175.620 175.620 175.264 0.356 RESID 48 (A): CA 51.600 51.600 51.795 -0.195 RESID 48 (A): CB 24.410 24.410 22.362 2.048 RESID 48 (A): H 8.681 8.681 8.880 -0.199 RESID 49 (T): N 116.020 116.020 118.427 -2.407 RESID 49 (T): HA 4.914 4.914 4.906 0.008 RESID 49 (T): C 174.400 174.400 173.999 0.401 RESID 49 (T): CA 62.320 62.320 62.071 0.249 RESID 49 (T): CB 69.260 69.260 69.204 0.056 RESID 49 (T): H 8.347 8.347 8.375 -0.028 RESID 50 (I): N 126.050 126.050 128.444 -2.394 RESID 50 (I): HA 4.436 4.436 4.346 0.090 RESID 50 (I): C 175.080 175.080 175.622 -0.542 RESID 50 (I): CA 59.510 59.510 58.812 0.698 RESID 50 (I): CB 40.670 40.670 39.283 1.387 RESID 50 (I): H 9.199 9.199 9.102 0.097 RESID 51 (T): N 120.630 120.630 122.566 -1.936 RESID 51 (T): HA 5.312 5.312 5.518 -0.206 RESID 51 (T): C 174.250 174.250 173.246 1.004 RESID 51 (T): CA 61.030 61.030 61.094 -0.064 RESID 51 (T): CB 69.850 69.850 70.247 -0.397 RESID 51 (T): H 8.500 8.500 8.636 -0.136 RESID 52 (A): N 127.710 127.710 127.803 -0.093 RESID 52 (A): HA 4.711 4.711 4.852 -0.141 RESID 52 (A): C 176.530 176.530 176.756 -0.226 RESID 52 (A): CA 51.980 51.980 51.835 0.145 RESID 52 (A): CB 22.720 22.720 21.806 0.914 RESID 52 (A): H 9.202 9.202 9.194 0.008 RESID 53 (R): N 118.780 118.780 122.120 -3.340 RESID 53 (R): HA 3.856 3.856 3.986 -0.130 RESID 53 (R): C 177.070 177.070 175.948 1.122 RESID 53 (R): CA 57.030 57.030 56.557 0.473 RESID 53 (R): CB 27.040 27.040 28.039 -0.999 RESID 53 (R): H 9.303 9.303 9.154 0.149 RESID 54 (G): N 104.070 104.070 103.212 0.858 RESID 54 (G): C 174.110 174.110 173.936 0.174 RESID 54 (G): CA 45.360 45.360 45.122 0.238 RESID 54 (G): H 8.714 8.714 8.451 0.263 RESID 55 (H): N 119.170 119.170 120.856 -1.686 RESID 55 (H): HA 4.776 4.776 4.455 0.321 RESID 55 (H): C 172.310 172.310 173.568 -1.258 RESID 55 (H): CA 54.030 54.030 55.509 -1.479 RESID 55 (H): CB 32.100 32.100 30.726 1.374 RESID 55 (H): H 8.227 8.227 8.126 0.101 RESID 56 (E): N 119.640 119.640 123.583 -3.943 RESID 56 (E): HA 5.087 5.087 5.009 0.078 RESID 56 (E): C 176.150 176.150 175.459 0.691 RESID 56 (E): CA 55.090 55.090 55.081 0.009 RESID 56 (E): CB 31.780 31.780 30.506 1.274 RESID 56 (E): H 8.024 8.024 8.613 -0.589 RESID 57 (F): N 121.660 121.660 126.007 -4.347 RESID 57 (F): HA 4.774 4.774 4.664 0.110 RESID 57 (F): C 173.930 173.930 174.875 -0.945 RESID 57 (F): CA 56.470 56.470 56.720 -0.250 RESID 57 (F): CB 41.450 41.450 40.366 1.084 RESID 57 (F): H 9.219 9.219 9.262 -0.043 RESID 58 (E): N 125.630 125.630 127.052 -1.422 RESID 58 (E): HA 5.224 5.224 4.743 0.481 RESID 58 (E): C 175.820 175.820 175.762 0.058 RESID 58 (E): CA 55.460 55.460 55.000 0.460 RESID 58 (E): CB 29.950 29.950 29.882 0.068 RESID 58 (E): H 8.597 8.597 9.039 -0.442 RESID 59 (V): N 120.690 120.690 122.034 -1.344 RESID 59 (V): HA 5.415 5.415 4.525 0.890 RESID 59 (V): C 174.790 174.790 174.032 0.758 RESID 59 (V): CA 58.550 58.550 59.968 -1.418 RESID 59 (V): CB 34.150 34.150 34.226 -0.076 RESID 59 (V): H 8.809 8.809 8.986 -0.177 RESID 60 (E): N 118.570 118.570 126.401 -7.831 RESID 60 (E): HA 4.617 4.617 4.623 -0.006 RESID 60 (E): C 176.050 176.050 175.565 0.485 RESID 60 (E): CA 54.180 54.180 54.539 -0.359 RESID 60 (E): CB 32.050 32.050 31.578 0.472 RESID 60 (E): H 8.024 8.024 8.416 -0.392 RESID 61 (A): N 132.630 132.630 131.444 1.186 RESID 61 (A): HA 4.699 4.699 4.701 -0.002 RESID 61 (A): C 176.260 176.260 176.907 -0.647 RESID 61 (A): CA 50.520 50.520 50.970 -0.450 RESID 61 (A): CB 17.710 17.710 18.512 -0.802 RESID 61 (A): H 8.230 8.230 8.827 -0.597 RESID 62 (K): N 126.080 126.080 121.441 4.639 RESID 62 (K): HA 3.998 3.998 4.208 -0.210 RESID 62 (K): C 177.030 177.030 176.340 0.690 RESID 62 (K): CA 59.590 59.590 57.266 2.324 RESID 62 (K): CB 34.540 34.540 32.801 1.739 RESID 62 (K): H 9.070 9.070 8.007 1.063 RESID 63 (D): N 110.550 110.550 118.915 -8.365 RESID 63 (D): HA 4.386 4.386 4.806 -0.420 RESID 63 (D): C 175.810 175.810 175.914 -0.104 RESID 63 (D): CA 53.150 53.150 53.178 -0.028 RESID 63 (D): CB 41.250 41.250 43.926 -2.676 RESID 63 (D): H 7.507 7.507 7.724 -0.217 RESID 64 (Q): N 112.740 112.740 122.151 -9.411 RESID 64 (Q): HA 4.100 4.100 4.168 -0.068 RESID 64 (Q): C 175.950 175.950 175.872 0.078 RESID 64 (Q): CA 57.690 57.690 56.955 0.736 RESID 64 (Q): CB 27.840 27.840 27.874 -0.034 RESID 64 (Q): H 8.410 8.410 8.756 -0.346 RESID 65 (N): N 117.790 117.790 116.428 1.362 RESID 65 (N): HA 4.579 4.579 4.884 -0.305 RESID 65 (N): C 177.250 177.250 174.804 2.446 RESID 65 (N): CA 55.120 55.120 53.312 1.808 RESID 65 (N): CB 37.910 37.910 39.952 -2.042 RESID 65 (N): H 8.747 8.747 7.948 0.799 RESID 66 (C): N 112.640 112.640 114.999 -2.359 RESID 66 (C): HA 4.425 4.425 4.099 0.326 RESID 66 (C): C 174.970 174.970 174.365 0.605 RESID 66 (C): CA 55.130 55.130 58.884 -3.754 RESID 66 (C): CB 36.160 36.160 24.698 11.462 RESID 66 (C): H 8.527 8.527 7.959 0.568 RESID 67 (K): N 116.240 116.240 121.167 -4.927 RESID 67 (K): HA 4.177 4.177 4.359 -0.182 RESID 67 (K): C 178.480 178.480 175.224 3.256 RESID 67 (K): CA 56.860 56.860 55.103 1.757 RESID 67 (K): CB 32.120 32.120 31.266 0.854 RESID 67 (K): H 8.014 8.014 7.799 0.215 RESID 68 (V): N 126.980 126.980 125.891 1.089 RESID 68 (V): HA 3.675 3.675 4.535 -0.860 RESID 68 (V): C 174.460 174.460 174.536 -0.076 RESID 68 (V): CA 64.750 64.750 61.555 3.195 RESID 68 (V): CB 30.160 30.160 32.979 -2.819 RESID 68 (V): H 8.967 8.967 7.737 1.230 RESID 69 (I): N 132.540 132.540 129.767 2.773 RESID 69 (I): HA 4.179 4.179 4.596 -0.417 RESID 69 (I): C 175.060 175.060 175.224 -0.164 RESID 69 (I): CA 60.560 60.560 59.567 0.993 RESID 69 (I): CB 41.490 41.490 40.650 0.840 RESID 69 (I): H 8.689 8.689 7.892 0.797 RESID 70 (L): N 125.290 125.290 128.268 -2.978 RESID 70 (L): HA 5.298 5.298 4.774 0.524 RESID 70 (L): C 180.800 180.800 179.196 1.604 RESID 70 (L): CA 53.190 53.190 54.814 -1.624 RESID 70 (L): CB 41.150 41.150 42.802 -1.652 RESID 70 (L): H 8.829 8.829 9.187 -0.358 RESID 71 (T): N 115.510 115.510 116.283 -0.773 RESID 71 (T): HA 4.094 4.094 4.104 -0.010 RESID 71 (T): C 176.240 176.240 175.696 0.544 RESID 71 (T): CA 63.950 63.950 65.384 -1.434 RESID 71 (T): CB 68.280 68.280 68.511 -0.231 RESID 71 (T): H 8.546 8.546 8.595 -0.049 RESID 72 (N): N 117.010 117.010 118.447 -1.437 RESID 72 (N): HA 4.564 4.564 4.791 -0.227 RESID 72 (N): C 177.340 177.340 175.693 1.647 RESID 72 (N): CA 52.710 52.710 53.395 -0.685 RESID 72 (N): CB 37.220 37.220 38.935 -1.715 RESID 72 (N): H 8.162 8.162 8.129 0.033 RESID 73 (G): N 106.660 106.660 108.434 -1.774 RESID 73 (G): C 175.020 175.020 173.813 1.207 RESID 73 (G): CA 45.700 45.700 45.238 0.462 RESID 73 (G): H 7.985 7.985 8.064 -0.079 RESID 74 (K): N 120.730 120.730 120.068 0.662 RESID 74 (K): HA 4.298 4.298 4.475 -0.177 RESID 74 (K): C 175.720 175.720 176.509 -0.789 RESID 74 (K): CA 55.730 55.730 54.859 0.870 RESID 74 (K): CB 32.490 32.490 33.085 -0.595 RESID 74 (K): H 7.820 7.820 7.600 0.220 RESID 75 (Q): N 119.590 119.590 121.699 -2.109 RESID 75 (Q): HA 4.156 4.156 4.328 -0.172 RESID 75 (Q): C 176.490 176.490 174.910 1.580 RESID 75 (Q): CA 55.580 55.580 55.166 0.414 RESID 75 (Q): CB 29.020 29.020 28.790 0.230 RESID 75 (Q): H 8.273 8.273 8.760 -0.487 RESID 76 (A): N 129.340 129.340 120.937 8.403 RESID 76 (A): HA 4.166 4.166 4.014 0.152 RESID 76 (A): C 174.920 174.920 174.422 0.498 RESID 76 (A): CA 50.080 50.080 51.626 -1.546 RESID 76 (A): CB 17.880 17.880 17.800 0.080 RESID 76 (A): H 8.698 8.698 7.539 1.159 RESID 77 (P): HA 4.237 4.237 4.134 0.103 RESID 77 (P): C 178.170 178.170 176.661 1.509 RESID 77 (P): CA 62.170 62.170 61.871 0.299 RESID 77 (P): CB 31.470 31.470 31.104 0.366 RESID 78 (D): N 121.040 121.040 121.064 -0.024 RESID 78 (D): HA 4.217 4.217 4.316 -0.099 RESID 78 (D): C 176.610 176.610 177.265 -0.655 RESID 78 (D): CA 56.500 56.500 56.922 -0.422 RESID 78 (D): CB 40.530 40.530 40.588 -0.058 RESID 78 (D): H 8.607 8.607 8.552 0.055 RESID 79 (W): N 114.440 114.440 114.681 -0.241 RESID 79 (W): HA 4.492 4.492 4.633 -0.141 RESID 79 (W): C 175.280 175.280 175.133 0.147 RESID 79 (W): CA 54.630 54.630 55.774 -1.144 RESID 79 (W): CB 29.140 29.140 28.965 0.175 RESID 79 (W): H 6.768 6.768 7.551 -0.783 RESID 80 (L): N 123.450 123.450 124.376 -0.926 RESID 80 (L): HA 4.761 4.761 4.898 -0.137 RESID 80 (L): C 174.270 174.270 175.636 -1.366 RESID 80 (L): CA 54.850 54.850 53.692 1.158 RESID 80 (L): CB 41.890 41.890 41.250 0.640 RESID 80 (L): H 6.577 6.577 6.835 -0.258 RESID 81 (A): N 130.910 130.910 130.254 0.656 RESID 81 (A): HA 4.667 4.667 4.705 -0.038 RESID 81 (A): C 175.210 175.210 175.440 -0.230 RESID 81 (A): CA 50.310 50.310 50.790 -0.480 RESID 81 (A): CB 23.270 23.270 22.163 1.107 RESID 81 (A): H 9.037 9.037 8.973 0.064 RESID 82 (A): N 119.120 119.120 125.021 -5.901 RESID 82 (A): HA 5.677 5.677 5.469 0.208 RESID 82 (A): C 177.280 177.280 176.271 1.009 RESID 82 (A): CA 51.010 51.010 50.792 0.218 RESID 82 (A): CB 22.240 22.240 21.948 0.292 RESID 82 (A): H 8.159 8.159 8.359 -0.200 RESID 83 (E): N 116.910 116.910 120.808 -3.898 RESID 83 (E): HA 4.938 4.938 4.858 0.080 RESID 83 (E): C 172.560 172.560 173.961 -1.401 RESID 83 (E): CA 53.010 53.010 52.708 0.302 RESID 83 (E): CB 32.470 32.470 31.445 1.025 RESID 83 (E): H 8.614 8.614 8.567 0.047 RESID 84 (P): HA 5.513 5.513 4.588 0.925 RESID 84 (P): C 177.340 177.340 175.731 1.609 RESID 84 (P): CA 62.930 62.930 63.432 -0.502 RESID 84 (P): CB 32.420 32.420 32.092 0.328 N HA C CA CB H RESID 9 (R): -2.907 -0.131 1.460 0.984 -0.376 -0.301 RESID 10 (E): -3.902 0.100 0.640 0.336 0.906 -0.195 RESID 11 (N): -2.280 0.385 1.179 0.876 0.094 -0.179 RESID 12 (L): -0.236 0.047 2.527 1.444 1.419 0.674 RESID 13 (Y): -6.619 -0.031 0.239 0.840 -0.093 0.212 RESID 14 (F): -3.611 0.001 -0.294 -0.104 0.582 -0.980 RESID 15 (Q): -4.870 -0.408 0.838 0.922 0.887 -0.710 RESID 16 (G): -2.422 ----- -0.286 0.267 ----- -0.591 RESID 17 (H): -2.637 -0.655 0.251 -0.884 0.350 0.130 RESID 18 (M): -2.330 -0.351 0.258 1.851 -1.943 0.151 RESID 19 (A): 2.067 -0.144 0.008 0.062 0.723 -0.242 RESID 20 (A): 4.086 0.378 0.600 -1.329 0.312 0.390 RESID 21 (P): ----- 0.063 -0.191 -7.519 0.675 ----- RESID 22 (A): -2.334 0.051 -0.459 0.098 -0.490 -0.028 RESID 23 (R): -1.183 -0.049 -0.070 -1.115 1.518 0.359 RESID 24 (F): 2.961 -0.150 1.727 0.220 -0.496 1.240 RESID 25 (C): -2.876 0.168 -0.941 -3.772 10.483 0.139 RESID 26 (V): 2.150 0.259 -0.221 -0.471 0.268 0.480 RESID 27 (Y): -2.842 -0.403 0.058 1.230 0.145 -0.579 RESID 28 (Y): -0.097 -0.001 -0.141 0.509 1.396 0.086 RESID 29 (D): -4.428 0.083 1.775 -0.549 0.019 -0.201 RESID 30 (G): -0.704 ----- 0.446 -1.095 ----- 0.200 RESID 31 (H): -6.531 -0.046 1.109 -1.406 0.509 -0.336 RESID 32 (L): 5.047 0.149 0.862 0.920 -3.647 0.846 RESID 33 (P): ----- -0.559 1.503 0.998 -0.255 ----- RESID 34 (A): -1.120 -0.120 1.230 1.901 0.089 0.633 RESID 35 (T): -10.735 0.154 1.543 -0.891 0.818 -0.723 RESID 36 (R): 0.616 -0.038 0.031 1.247 -0.986 0.372 RESID 37 (V): -1.815 -0.001 0.697 0.555 0.124 -0.141 RESID 38 (L): 1.507 -0.272 0.622 1.100 0.454 -0.058 RESID 39 (L): -2.715 0.267 -0.499 -0.402 -0.638 0.256 RESID 40 (M): 3.404 -0.237 0.118 1.112 1.910 -0.493 RESID 41 (Y): 4.476 -0.796 -0.648 1.118 -0.245 0.070 RESID 42 (V): 1.585 -0.127 0.676 0.356 0.170 0.201 RESID 43 (R): 1.689 -0.297 0.529 1.410 -0.385 0.004 RESID 44 (I): 1.491 -0.208 0.155 3.008 1.961 0.045 RESID 45 (G): -1.075 ----- 1.082 -0.656 ----- 0.237 RESID 46 (T): -2.498 0.223 -1.541 0.544 0.784 0.022 RESID 47 (T): -2.588 0.078 0.461 -0.828 1.003 -0.469 RESID 48 (A): -2.145 0.006 0.356 -0.195 2.048 -0.199 RESID 49 (T): -2.407 0.008 0.401 0.249 0.056 -0.028 RESID 50 (I): -2.394 0.090 -0.542 0.698 1.387 0.097 RESID 51 (T): -1.936 -0.206 1.004 -0.064 -0.397 -0.136 RESID 52 (A): -0.093 -0.141 -0.226 0.145 0.914 0.008 RESID 53 (R): -3.340 -0.130 1.122 0.473 -0.999 0.149 RESID 54 (G): 0.858 ----- 0.174 0.238 ----- 0.263 RESID 55 (H): -1.686 0.321 -1.258 -1.479 1.374 0.101 RESID 56 (E): -3.943 0.078 0.691 0.009 1.274 -0.589 RESID 57 (F): -4.347 0.110 -0.945 -0.250 1.084 -0.043 RESID 58 (E): -1.422 0.481 0.058 0.460 0.068 -0.442 RESID 59 (V): -1.344 0.890 0.758 -1.418 -0.076 -0.177 RESID 60 (E): -7.831 -0.006 0.485 -0.359 0.472 -0.392 RESID 61 (A): 1.186 -0.002 -0.647 -0.450 -0.802 -0.597 RESID 62 (K): 4.639 -0.210 0.690 2.324 1.739 1.063 RESID 63 (D): -8.365 -0.420 -0.104 -0.028 -2.676 -0.217 RESID 64 (Q): -9.411 -0.068 0.078 0.736 -0.034 -0.346 RESID 65 (N): 1.362 -0.305 2.446 1.808 -2.042 0.799 RESID 66 (C): -2.359 0.326 0.605 -3.754 11.462 0.568 RESID 67 (K): -4.927 -0.182 3.256 1.757 0.854 0.215 RESID 68 (V): 1.089 -0.860 -0.076 3.195 -2.819 1.230 RESID 69 (I): 2.773 -0.417 -0.164 0.993 0.840 0.797 RESID 70 (L): -2.978 0.524 1.604 -1.624 -1.652 -0.358 RESID 71 (T): -0.773 -0.010 0.544 -1.434 -0.231 -0.049 RESID 72 (N): -1.437 -0.227 1.647 -0.685 -1.715 0.033 RESID 73 (G): -1.774 ----- 1.207 0.462 ----- -0.079 RESID 74 (K): 0.662 -0.177 -0.789 0.870 -0.595 0.220 RESID 75 (Q): -2.109 -0.172 1.580 0.414 0.230 -0.487 RESID 76 (A): 8.403 0.152 0.498 -1.546 0.080 1.159 RESID 77 (P): ----- 0.103 1.509 0.299 0.366 ----- RESID 78 (D): -0.024 -0.099 -0.655 -0.422 -0.058 0.055 RESID 79 (W): -0.241 -0.141 0.147 -1.144 0.175 -0.783 RESID 80 (L): -0.926 -0.137 -1.366 1.158 0.640 -0.258 RESID 81 (A): 0.656 -0.038 -0.230 -0.480 1.107 0.064 RESID 82 (A): -5.901 0.208 1.009 0.218 0.292 -0.200 RESID 83 (E): -3.898 0.080 -1.401 0.302 1.025 0.047 RESID 84 (P): ----- 0.925 1.609 -0.502 0.328 ----- DATA CS_STAT_INFO N RMS: 3.617 ppm Count: 73 Average Difference: 1.367 +/- 3.372 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 82 Average Difference: 0.000 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 77 Average Difference: -0.435 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 1.484 ppm Count: 77 Average Difference: -0.057 +/- 1.492 ppm DATA CS_STAT_INFO CB RMS: 2.146 ppm Count: 71 Average Difference: -0.447 +/- 2.114 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 73 Average Difference: -0.031 +/- 0.468 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 110.573 0.147 RESID 8 (G): C 174.650 174.650 174.594 0.056 RESID 8 (G): CA 45.470 45.470 44.865 0.605 RESID 8 (G): H 8.462 8.462 8.161 0.301 RESID 9 (R): N 120.430 120.430 121.755 -1.325 RESID 9 (R): HA 4.318 4.318 4.377 -0.059 RESID 9 (R): C 176.790 176.790 175.292 1.498 RESID 9 (R): CA 56.340 56.340 55.346 0.994 RESID 9 (R): CB 30.530 30.530 29.400 1.130 RESID 9 (R): H 8.206 8.206 8.041 0.165 RESID 10 (E): N 121.220 121.220 121.090 0.130 RESID 10 (E): HA 4.210 4.210 4.010 0.200 RESID 10 (E): C 176.600 176.600 175.721 0.879 RESID 10 (E): CA 57.270 57.270 57.158 0.112 RESID 10 (E): CB 29.780 29.780 28.552 1.228 RESID 10 (E): H 8.562 8.562 8.339 0.223 RESID 11 (N): N 118.900 118.900 118.012 0.888 RESID 11 (N): HA 4.670 4.670 4.675 -0.005 RESID 11 (N): C 175.420 175.420 174.185 1.235 RESID 11 (N): CA 53.450 53.450 52.640 0.810 RESID 11 (N): CB 38.710 38.710 39.369 -0.659 RESID 11 (N): H 8.337 8.337 8.374 -0.037 RESID 12 (L): N 121.830 121.830 121.890 -0.060 RESID 12 (L): HA 4.192 4.192 4.483 -0.291 RESID 12 (L): C 177.290 177.290 176.036 1.254 RESID 12 (L): CA 55.630 55.630 54.362 1.268 RESID 12 (L): CB 42.260 42.260 42.220 0.040 RESID 12 (L): H 7.988 7.988 7.516 0.472 RESID 13 (Y): N 119.550 119.550 125.126 -5.576 RESID 13 (Y): HA 4.498 4.498 4.603 -0.105 RESID 13 (Y): C 175.950 175.950 175.474 0.476 RESID 13 (Y): CA 57.930 57.930 58.718 -0.788 RESID 13 (Y): CB 38.590 38.590 37.718 0.872 RESID 13 (Y): H 7.966 7.966 8.833 -0.867 RESID 14 (F): N 121.130 121.130 122.877 -1.747 RESID 14 (F): HA 4.524 4.524 4.775 -0.251 RESID 14 (F): C 175.820 175.820 174.493 1.327 RESID 14 (F): CA 57.950 57.950 57.319 0.631 RESID 14 (F): CB 39.510 39.510 41.943 -2.433 RESID 14 (F): H 8.006 8.006 8.109 -0.103 RESID 15 (Q): N 121.840 121.840 126.045 -4.205 RESID 15 (Q): HA 4.185 4.185 4.347 -0.162 RESID 15 (Q): C 176.420 176.420 175.498 0.922 RESID 15 (Q): CA 56.180 56.180 55.494 0.686 RESID 15 (Q): CB 29.110 29.110 27.838 1.272 RESID 15 (Q): H 8.217 8.217 8.113 0.104 RESID 16 (G): N 108.430 108.430 114.406 -5.976 RESID 16 (G): C 174.140 174.140 173.242 0.898 RESID 16 (G): CA 45.310 45.310 44.816 0.494 RESID 16 (G): H 7.907 7.907 8.150 -0.243 RESID 17 (H): N 117.990 117.990 119.285 -1.295 RESID 17 (H): HA 3.877 3.877 4.771 -0.894 RESID 17 (H): C 174.610 174.610 173.870 0.740 RESID 17 (H): CA 55.430 55.430 55.717 -0.287 RESID 17 (H): CB 29.280 29.280 31.323 -2.043 RESID 17 (H): H 8.250 8.250 8.548 -0.298 RESID 18 (M): N 121.430 121.430 125.293 -3.863 RESID 18 (M): HA 4.395 4.395 4.814 -0.419 RESID 18 (M): C 175.750 175.750 174.669 1.081 RESID 18 (M): CA 55.660 55.660 55.000 0.660 RESID 18 (M): CB 32.740 32.740 34.336 -1.596 RESID 18 (M): H 8.320 8.320 8.277 0.043 RESID 19 (A): N 125.550 125.550 128.926 -3.376 RESID 19 (A): HA 4.272 4.272 4.270 0.002 RESID 19 (A): C 176.950 176.950 176.293 0.657 RESID 19 (A): CA 52.260 52.260 51.866 0.394 RESID 19 (A): CB 19.130 19.130 18.575 0.555 RESID 19 (A): H 8.262 8.262 8.739 -0.477 RESID 20 (A): N 124.430 124.430 119.372 5.058 RESID 20 (A): HA 4.536 4.536 4.049 0.487 RESID 20 (A): C 175.390 175.390 175.435 -0.045 RESID 20 (A): CA 50.100 50.100 51.390 -1.290 RESID 20 (A): CB 18.420 18.420 16.790 1.630 RESID 20 (A): H 8.083 8.083 8.154 -0.071 RESID 21 (P): HA 4.450 4.450 4.277 0.173 RESID 21 (P): C 175.770 175.770 176.692 -0.922 RESID 21 (P): CA 55.520 55.520 64.441 -8.921 RESID 21 (P): CB 32.960 32.960 32.110 0.850 RESID 22 (A): N 124.420 124.420 120.396 4.024 RESID 22 (A): HA 4.333 4.333 4.283 0.050 RESID 22 (A): C 176.920 176.920 177.118 -0.198 RESID 22 (A): CA 52.350 52.350 52.324 0.026 RESID 22 (A): CB 19.190 19.190 19.153 0.037 RESID 22 (A): H 8.235 8.235 8.260 -0.025 RESID 23 (R): N 120.140 120.140 121.630 -1.490 RESID 23 (R): HA 4.343 4.343 4.512 -0.169 RESID 23 (R): C 176.220 176.220 174.831 1.389 RESID 23 (R): CA 57.000 57.000 55.793 1.207 RESID 23 (R): CB 33.490 33.490 31.505 1.985 RESID 23 (R): H 9.271 9.271 8.681 0.590 RESID 24 (F): N 119.130 119.130 117.981 1.149 RESID 24 (F): HA 5.382 5.382 5.646 -0.264 RESID 24 (F): C 175.910 175.910 174.229 1.681 RESID 24 (F): CA 56.850 56.850 56.372 0.478 RESID 24 (F): CB 43.560 43.560 43.805 -0.245 RESID 24 (F): H 9.270 9.270 7.841 1.429 RESID 25 (C): N 116.300 116.300 119.075 -2.775 RESID 25 (C): HA 5.319 5.319 5.359 -0.040 RESID 25 (C): C 172.990 172.990 173.863 -0.873 RESID 25 (C): CA 54.200 54.200 57.694 -3.494 RESID 25 (C): CB 39.740 39.740 30.504 9.236 RESID 25 (C): H 9.254 9.254 9.335 -0.081 RESID 26 (V): N 126.290 126.290 121.625 4.665 RESID 26 (V): HA 4.382 4.382 4.510 -0.128 RESID 26 (V): C 174.520 174.520 174.849 -0.329 RESID 26 (V): CA 60.740 60.740 60.941 -0.201 RESID 26 (V): CB 32.380 32.380 32.813 -0.433 RESID 26 (V): H 9.512 9.512 9.101 0.411 RESID 27 (Y): N 123.620 123.620 126.304 -2.684 RESID 27 (Y): HA 5.144 5.144 5.467 -0.323 RESID 27 (Y): C 175.400 175.400 175.244 0.156 RESID 27 (Y): CA 57.100 57.100 55.930 1.170 RESID 27 (Y): CB 40.860 40.860 40.160 0.700 RESID 27 (Y): H 8.240 8.240 9.084 -0.844 RESID 28 (Y): N 119.740 119.740 120.261 -0.521 RESID 28 (Y): HA 5.273 5.273 5.295 -0.022 RESID 28 (Y): C 174.590 174.590 174.551 0.039 RESID 28 (Y): CA 56.900 56.900 56.269 0.631 RESID 28 (Y): CB 44.090 44.090 42.977 1.113 RESID 28 (Y): H 9.448 9.448 9.306 0.142 RESID 29 (D): N 118.650 118.650 122.648 -3.998 RESID 29 (D): HA 5.255 5.255 4.998 0.257 RESID 29 (D): C 177.670 177.670 176.019 1.651 RESID 29 (D): CA 52.800 52.800 54.140 -1.340 RESID 29 (D): CB 41.350 41.350 41.818 -0.468 RESID 29 (D): H 8.995 8.995 9.070 -0.075 RESID 30 (G): N 114.740 114.740 114.149 0.591 RESID 30 (G): C 173.320 173.320 172.492 0.828 RESID 30 (G): CA 44.110 44.110 44.993 -0.883 RESID 30 (G): H 9.046 9.046 8.922 0.124 RESID 31 (H): N 113.880 113.880 116.985 -3.105 RESID 31 (H): HA 4.493 4.493 4.659 -0.166 RESID 31 (H): C 175.230 175.230 174.299 0.931 RESID 31 (H): CA 55.980 55.980 55.407 0.573 RESID 31 (H): CB 30.630 30.630 30.108 0.522 RESID 31 (H): H 8.306 8.306 8.539 -0.233 RESID 32 (L): N 124.060 124.060 123.041 1.019 RESID 32 (L): HA 4.824 4.824 4.694 0.130 RESID 32 (L): C 176.030 176.030 175.627 0.403 RESID 32 (L): CA 52.080 52.080 50.428 1.652 RESID 32 (L): CB 41.540 41.540 44.242 -2.702 RESID 32 (L): H 8.477 8.477 7.549 0.928 RESID 33 (P): HA 3.753 3.753 4.181 -0.428 RESID 33 (P): C 177.880 177.880 177.853 0.027 RESID 33 (P): CA 65.500 65.500 64.794 0.705 RESID 33 (P): CB 31.770 31.770 31.619 0.151 RESID 34 (A): N 115.220 115.220 119.810 -4.590 RESID 34 (A): HA 4.193 4.193 4.268 -0.075 RESID 34 (A): C 179.120 179.120 179.109 0.011 RESID 34 (A): CA 54.610 54.610 54.225 0.385 RESID 34 (A): CB 19.430 19.430 18.745 0.685 RESID 34 (A): H 8.193 8.193 8.173 0.020 RESID 35 (T): N 102.120 102.120 112.031 -9.911 RESID 35 (T): HA 4.597 4.597 4.452 0.145 RESID 35 (T): C 175.610 175.610 173.451 2.159 RESID 35 (T): CA 60.400 60.400 60.697 -0.297 RESID 35 (T): CB 70.550 70.550 69.165 1.385 RESID 35 (T): H 7.187 7.187 7.645 -0.458 RESID 36 (R): N 122.520 122.520 122.472 0.048 RESID 36 (R): HA 4.763 4.763 4.761 0.002 RESID 36 (R): C 175.220 175.220 175.430 -0.210 RESID 36 (R): CA 56.090 56.090 54.598 1.492 RESID 36 (R): CB 29.880 29.880 29.812 0.068 RESID 36 (R): H 7.918 7.918 7.558 0.360 RESID 37 (V): N 122.110 122.110 126.251 -4.141 RESID 37 (V): HA 4.341 4.341 4.307 0.034 RESID 37 (V): C 175.690 175.690 175.171 0.519 RESID 37 (V): CA 61.330 61.330 60.565 0.765 RESID 37 (V): CB 35.050 35.050 32.854 2.196 RESID 37 (V): H 8.603 8.603 8.922 -0.319 RESID 38 (L): N 130.470 130.470 130.118 0.352 RESID 38 (L): HA 3.769 3.769 4.030 -0.261 RESID 38 (L): C 176.510 176.510 175.924 0.586 RESID 38 (L): CA 57.370 57.370 56.234 1.136 RESID 38 (L): CB 41.820 41.820 41.250 0.570 RESID 38 (L): H 8.708 8.708 8.906 -0.198 RESID 39 (L): N 126.440 126.440 129.143 -2.703 RESID 39 (L): HA 4.627 4.627 4.339 0.288 RESID 39 (L): C 176.800 176.800 177.161 -0.361 RESID 39 (L): CA 55.730 55.730 56.035 -0.305 RESID 39 (L): CB 42.330 42.330 43.002 -0.672 RESID 39 (L): H 9.254 9.254 8.959 0.295 RESID 40 (M): N 114.550 114.550 111.192 3.358 RESID 40 (M): HA 4.471 4.471 4.597 -0.126 RESID 40 (M): C 173.750 173.750 173.502 0.248 RESID 40 (M): CA 56.040 56.040 54.762 1.278 RESID 40 (M): CB 36.880 36.880 35.127 1.753 RESID 40 (M): H 7.054 7.054 7.490 -0.436 RESID 41 (Y): N 123.270 123.270 118.608 4.662 RESID 41 (Y): HA 4.813 4.813 5.744 -0.931 RESID 41 (Y): C 175.680 175.680 176.359 -0.679 RESID 41 (Y): CA 57.940 57.940 57.031 0.909 RESID 41 (Y): CB 39.460 39.460 40.296 -0.836 RESID 41 (Y): H 8.563 8.563 8.400 0.163 RESID 42 (V): N 123.930 123.930 121.348 2.582 RESID 42 (V): HA 4.409 4.409 4.448 -0.039 RESID 42 (V): C 175.600 175.600 174.404 1.196 RESID 42 (V): CA 61.480 61.480 60.929 0.551 RESID 42 (V): CB 35.310 35.310 35.879 -0.569 RESID 42 (V): H 9.442 9.442 9.358 0.084 RESID 43 (R): N 129.290 129.290 126.500 2.790 RESID 43 (R): HA 3.924 3.924 4.436 -0.512 RESID 43 (R): C 177.010 177.010 176.179 0.831 RESID 43 (R): CA 56.760 56.760 54.522 2.238 RESID 43 (R): CB 29.980 29.980 30.652 -0.672 RESID 43 (R): H 8.940 8.940 8.717 0.223 RESID 44 (I): N 128.260 128.260 127.279 0.981 RESID 44 (I): HA 3.686 3.686 3.662 0.024 RESID 44 (I): C 177.020 177.020 176.615 0.405 RESID 44 (I): CA 64.930 64.930 63.540 1.390 RESID 44 (I): CB 37.240 37.240 37.264 -0.024 RESID 44 (I): H 8.345 8.345 8.521 -0.176 RESID 45 (G): N 115.530 115.530 116.107 -0.577 RESID 45 (G): C 174.860 174.860 173.895 0.965 RESID 45 (G): CA 44.240 44.240 44.721 -0.481 RESID 45 (G): H 9.423 9.423 8.779 0.644 RESID 46 (T): N 111.410 111.410 113.645 -2.235 RESID 46 (T): HA 4.974 4.974 4.758 0.216 RESID 46 (T): C 172.310 172.310 173.575 -1.265 RESID 46 (T): CA 60.280 60.280 59.546 0.734 RESID 46 (T): CB 72.160 72.160 71.482 0.678 RESID 46 (T): H 7.925 7.925 7.874 0.051 RESID 47 (T): N 109.430 109.430 112.414 -2.984 RESID 47 (T): HA 5.383 5.383 5.150 0.233 RESID 47 (T): C 174.560 174.560 174.042 0.518 RESID 47 (T): CA 59.240 59.240 60.179 -0.939 RESID 47 (T): CB 71.840 71.840 70.740 1.100 RESID 47 (T): H 7.784 7.784 8.281 -0.497 RESID 48 (A): N 122.630 122.630 124.713 -2.083 RESID 48 (A): HA 4.658 4.658 4.614 0.044 RESID 48 (A): C 175.620 175.620 175.316 0.304 RESID 48 (A): CA 51.600 51.600 51.788 -0.188 RESID 48 (A): CB 24.410 24.410 22.178 2.232 RESID 48 (A): H 8.681 8.681 8.903 -0.222 RESID 49 (T): N 116.020 116.020 119.416 -3.396 RESID 49 (T): HA 4.914 4.914 4.930 -0.016 RESID 49 (T): C 174.400 174.400 173.978 0.422 RESID 49 (T): CA 62.320 62.320 62.088 0.232 RESID 49 (T): CB 69.260 69.260 69.153 0.106 RESID 49 (T): H 8.347 8.347 8.370 -0.023 RESID 50 (I): N 126.050 126.050 128.886 -2.836 RESID 50 (I): HA 4.436 4.436 4.263 0.173 RESID 50 (I): C 175.080 175.080 175.584 -0.504 RESID 50 (I): CA 59.510 59.510 58.541 0.969 RESID 50 (I): CB 40.670 40.670 38.979 1.691 RESID 50 (I): H 9.199 9.199 9.099 0.100 RESID 51 (T): N 120.630 120.630 122.318 -1.688 RESID 51 (T): HA 5.312 5.312 5.663 -0.351 RESID 51 (T): C 174.250 174.250 173.338 0.912 RESID 51 (T): CA 61.030 61.030 61.168 -0.138 RESID 51 (T): CB 69.850 69.850 70.186 -0.336 RESID 51 (T): H 8.500 8.500 8.531 -0.031 RESID 52 (A): N 127.710 127.710 127.446 0.264 RESID 52 (A): HA 4.711 4.711 4.914 -0.203 RESID 52 (A): C 176.530 176.530 176.947 -0.417 RESID 52 (A): CA 51.980 51.980 51.683 0.297 RESID 52 (A): CB 22.720 22.720 21.931 0.789 RESID 52 (A): H 9.202 9.202 9.248 -0.046 RESID 53 (R): N 118.780 118.780 122.359 -3.579 RESID 53 (R): HA 3.856 3.856 3.989 -0.133 RESID 53 (R): C 177.070 177.070 175.931 1.139 RESID 53 (R): CA 57.030 57.030 56.669 0.361 RESID 53 (R): CB 27.040 27.040 27.923 -0.883 RESID 53 (R): H 9.303 9.303 9.224 0.079 RESID 54 (G): N 104.070 104.070 103.267 0.803 RESID 54 (G): C 174.110 174.110 173.873 0.237 RESID 54 (G): CA 45.360 45.360 45.099 0.261 RESID 54 (G): H 8.714 8.714 8.494 0.220 RESID 55 (H): N 119.170 119.170 120.466 -1.296 RESID 55 (H): HA 4.776 4.776 4.532 0.244 RESID 55 (H): C 172.310 172.310 173.738 -1.428 RESID 55 (H): CA 54.030 54.030 55.094 -1.064 RESID 55 (H): CB 32.100 32.100 31.087 1.014 RESID 55 (H): H 8.227 8.227 8.296 -0.069 RESID 56 (E): N 119.640 119.640 122.745 -3.105 RESID 56 (E): HA 5.087 5.087 4.976 0.111 RESID 56 (E): C 176.150 176.150 175.604 0.546 RESID 56 (E): CA 55.090 55.090 55.721 -0.631 RESID 56 (E): CB 31.780 31.780 30.493 1.287 RESID 56 (E): H 8.024 8.024 8.629 -0.605 RESID 57 (F): N 121.660 121.660 124.395 -2.735 RESID 57 (F): HA 4.774 4.774 4.733 0.041 RESID 57 (F): C 173.930 173.930 174.761 -0.831 RESID 57 (F): CA 56.470 56.470 56.809 -0.339 RESID 57 (F): CB 41.450 41.450 41.290 0.160 RESID 57 (F): H 9.219 9.219 9.303 -0.084 RESID 58 (E): N 125.630 125.630 126.672 -1.042 RESID 58 (E): HA 5.224 5.224 4.651 0.573 RESID 58 (E): C 175.820 175.820 175.708 0.112 RESID 58 (E): CA 55.460 55.460 55.702 -0.242 RESID 58 (E): CB 29.950 29.950 29.881 0.069 RESID 58 (E): H 8.597 8.597 8.983 -0.386 RESID 59 (V): N 120.690 120.690 122.757 -2.067 RESID 59 (V): HA 5.415 5.415 4.563 0.852 RESID 59 (V): C 174.790 174.790 174.253 0.537 RESID 59 (V): CA 58.550 58.550 59.574 -1.024 RESID 59 (V): CB 34.150 34.150 34.685 -0.535 RESID 59 (V): H 8.809 8.809 8.902 -0.093 RESID 60 (E): N 118.570 118.570 121.731 -3.161 RESID 60 (E): HA 4.617 4.617 4.786 -0.169 RESID 60 (E): C 176.050 176.050 175.372 0.678 RESID 60 (E): CA 54.180 54.180 53.781 0.399 RESID 60 (E): CB 32.050 32.050 31.125 0.925 RESID 60 (E): H 8.024 8.024 9.000 -0.976 RESID 61 (A): N 132.630 132.630 129.564 3.066 RESID 61 (A): HA 4.699 4.699 4.433 0.266 RESID 61 (A): C 176.260 176.260 177.173 -0.913 RESID 61 (A): CA 50.520 50.520 52.061 -1.541 RESID 61 (A): CB 17.710 17.710 19.666 -1.956 RESID 61 (A): H 8.230 8.230 8.649 -0.419 RESID 62 (K): N 126.080 126.080 124.437 1.643 RESID 62 (K): HA 3.998 3.998 4.507 -0.509 RESID 62 (K): C 177.030 177.030 176.607 0.423 RESID 62 (K): CA 59.590 59.590 56.937 2.653 RESID 62 (K): CB 34.540 34.540 33.337 1.203 RESID 62 (K): H 9.070 9.070 8.322 0.748 RESID 63 (D): N 110.550 110.550 119.021 -8.471 RESID 63 (D): HA 4.386 4.386 4.834 -0.448 RESID 63 (D): C 175.810 175.810 176.810 -1.000 RESID 63 (D): CA 53.150 53.150 52.478 0.672 RESID 63 (D): CB 41.250 41.250 43.684 -2.434 RESID 63 (D): H 7.507 7.507 8.101 -0.594 RESID 64 (Q): N 112.740 112.740 121.674 -8.934 RESID 64 (Q): HA 4.100 4.100 4.125 -0.025 RESID 64 (Q): C 175.950 175.950 175.882 0.068 RESID 64 (Q): CA 57.690 57.690 57.688 0.002 RESID 64 (Q): CB 27.840 27.840 28.268 -0.428 RESID 64 (Q): H 8.410 8.410 8.710 -0.300 RESID 65 (N): N 117.790 117.790 115.990 1.800 RESID 65 (N): HA 4.579 4.579 4.930 -0.351 RESID 65 (N): C 177.250 177.250 174.520 2.730 RESID 65 (N): CA 55.120 55.120 53.446 1.674 RESID 65 (N): CB 37.910 37.910 40.009 -2.099 RESID 65 (N): H 8.747 8.747 8.083 0.664 RESID 66 (C): N 112.640 112.640 116.068 -3.428 RESID 66 (C): HA 4.425 4.425 4.172 0.253 RESID 66 (C): C 174.970 174.970 174.114 0.856 RESID 66 (C): CA 55.130 55.130 59.246 -4.116 RESID 66 (C): CB 36.160 36.160 24.825 11.335 RESID 66 (C): H 8.527 8.527 7.721 0.806 RESID 67 (K): N 116.240 116.240 121.891 -5.651 RESID 67 (K): HA 4.177 4.177 4.483 -0.306 RESID 67 (K): C 178.480 178.480 175.836 2.644 RESID 67 (K): CA 56.860 56.860 54.281 2.579 RESID 67 (K): CB 32.120 32.120 33.261 -1.141 RESID 67 (K): H 8.014 8.014 8.028 -0.014 RESID 68 (V): N 126.980 126.980 127.426 -0.446 RESID 68 (V): HA 3.675 3.675 4.194 -0.519 RESID 68 (V): C 174.460 174.460 174.007 0.453 RESID 68 (V): CA 64.750 64.750 61.346 3.404 RESID 68 (V): CB 30.160 30.160 31.843 -1.683 RESID 68 (V): H 8.967 8.967 8.694 0.273 RESID 69 (I): N 132.540 132.540 128.723 3.817 RESID 69 (I): HA 4.179 4.179 4.474 -0.295 RESID 69 (I): C 175.060 175.060 175.260 -0.200 RESID 69 (I): CA 60.560 60.560 59.759 0.801 RESID 69 (I): CB 41.490 41.490 40.243 1.247 RESID 69 (I): H 8.689 8.689 7.822 0.867 RESID 70 (L): N 125.290 125.290 126.207 -0.917 RESID 70 (L): HA 5.298 5.298 4.725 0.573 RESID 70 (L): C 180.800 180.800 179.188 1.612 RESID 70 (L): CA 53.190 53.190 54.873 -1.683 RESID 70 (L): CB 41.150 41.150 42.505 -1.355 RESID 70 (L): H 8.829 8.829 9.297 -0.468 RESID 71 (T): N 115.510 115.510 112.860 2.650 RESID 71 (T): HA 4.094 4.094 4.442 -0.348 RESID 71 (T): C 176.240 176.240 175.858 0.382 RESID 71 (T): CA 63.950 63.950 64.572 -0.622 RESID 71 (T): CB 68.280 68.280 68.601 -0.321 RESID 71 (T): H 8.546 8.546 8.579 -0.033 RESID 72 (N): N 117.010 117.010 118.770 -1.760 RESID 72 (N): HA 4.564 4.564 4.712 -0.148 RESID 72 (N): C 177.340 177.340 175.947 1.393 RESID 72 (N): CA 52.710 52.710 53.477 -0.767 RESID 72 (N): CB 37.220 37.220 39.017 -1.796 RESID 72 (N): H 8.162 8.162 8.279 -0.117 RESID 73 (G): N 106.660 106.660 106.521 0.139 RESID 73 (G): C 175.020 175.020 173.623 1.397 RESID 73 (G): CA 45.700 45.700 45.460 0.240 RESID 73 (G): H 7.985 7.985 8.081 -0.096 RESID 74 (K): N 120.730 120.730 119.619 1.111 RESID 74 (K): HA 4.298 4.298 4.645 -0.347 RESID 74 (K): C 175.720 175.720 175.717 0.003 RESID 74 (K): CA 55.730 55.730 54.354 1.376 RESID 74 (K): CB 32.490 32.490 33.810 -1.320 RESID 74 (K): H 7.820 7.820 7.970 -0.150 RESID 75 (Q): N 119.590 119.590 120.207 -0.617 RESID 75 (Q): HA 4.156 4.156 4.711 -0.555 RESID 75 (Q): C 176.490 176.490 175.876 0.614 RESID 75 (Q): CA 55.580 55.580 55.619 -0.039 RESID 75 (Q): CB 29.020 29.020 30.169 -1.149 RESID 75 (Q): H 8.273 8.273 8.563 -0.290 RESID 76 (A): N 129.340 129.340 123.858 5.482 RESID 76 (A): HA 4.166 4.166 4.448 -0.282 RESID 76 (A): C 174.920 174.920 175.592 -0.672 RESID 76 (A): CA 50.080 50.080 50.019 0.061 RESID 76 (A): CB 17.880 17.880 18.181 -0.301 RESID 76 (A): H 8.698 8.698 8.042 0.656 RESID 77 (P): HA 4.237 4.237 4.252 -0.015 RESID 77 (P): C 178.170 178.170 177.105 1.065 RESID 77 (P): CA 62.170 62.170 61.933 0.237 RESID 77 (P): CB 31.470 31.470 31.658 -0.188 RESID 78 (D): N 121.040 121.040 120.444 0.596 RESID 78 (D): HA 4.217 4.217 4.174 0.043 RESID 78 (D): C 176.610 176.610 176.898 -0.288 RESID 78 (D): CA 56.500 56.500 56.944 -0.444 RESID 78 (D): CB 40.530 40.530 40.276 0.254 RESID 78 (D): H 8.607 8.607 8.533 0.074 RESID 79 (W): N 114.440 114.440 114.559 -0.119 RESID 79 (W): HA 4.492 4.492 4.523 -0.031 RESID 79 (W): C 175.280 175.280 175.278 0.002 RESID 79 (W): CA 54.630 54.630 56.712 -2.082 RESID 79 (W): CB 29.140 29.140 29.192 -0.052 RESID 79 (W): H 6.768 6.768 7.646 -0.878 RESID 80 (L): N 123.450 123.450 123.442 0.008 RESID 80 (L): HA 4.761 4.761 4.672 0.089 RESID 80 (L): C 174.270 174.270 175.252 -0.982 RESID 80 (L): CA 54.850 54.850 53.657 1.194 RESID 80 (L): CB 41.890 41.890 41.210 0.680 RESID 80 (L): H 6.577 6.577 6.841 -0.264 RESID 81 (A): N 130.910 130.910 129.962 0.948 RESID 81 (A): HA 4.667 4.667 4.658 0.009 RESID 81 (A): C 175.210 175.210 175.087 0.123 RESID 81 (A): CA 50.310 50.310 50.500 -0.190 RESID 81 (A): CB 23.270 23.270 22.927 0.343 RESID 81 (A): H 9.037 9.037 8.773 0.264 RESID 82 (A): N 119.120 119.120 125.240 -6.120 RESID 82 (A): HA 5.677 5.677 5.288 0.389 RESID 82 (A): C 177.280 177.280 175.859 1.421 RESID 82 (A): CA 51.010 51.010 50.468 0.542 RESID 82 (A): CB 22.240 22.240 20.858 1.382 RESID 82 (A): H 8.159 8.159 8.317 -0.158 RESID 83 (E): N 116.910 116.910 122.098 -5.188 RESID 83 (E): HA 4.938 4.938 4.955 -0.017 RESID 83 (E): C 172.560 172.560 173.903 -1.343 RESID 83 (E): CA 53.010 53.010 52.487 0.523 RESID 83 (E): CB 32.470 32.470 30.881 1.589 RESID 83 (E): H 8.614 8.614 8.614 0.000 RESID 84 (P): HA 5.513 5.513 4.393 1.120 RESID 84 (P): C 177.340 177.340 175.923 1.417 RESID 84 (P): CA 62.930 62.930 63.736 -0.806 RESID 84 (P): CB 32.420 32.420 31.849 0.571 N HA C CA CB H RESID 9 (R): -1.325 -0.059 1.498 0.994 1.130 0.165 RESID 10 (E): 0.130 0.200 0.879 0.112 1.228 0.223 RESID 11 (N): 0.888 -0.005 1.235 0.810 -0.659 -0.037 RESID 12 (L): -0.060 -0.291 1.254 1.268 0.040 0.472 RESID 13 (Y): -5.576 -0.105 0.476 -0.788 0.872 -0.867 RESID 14 (F): -1.747 -0.251 1.327 0.631 -2.433 -0.103 RESID 15 (Q): -4.205 -0.162 0.922 0.686 1.272 0.104 RESID 16 (G): -5.976 ----- 0.898 0.494 ----- -0.243 RESID 17 (H): -1.295 -0.894 0.740 -0.287 -2.043 -0.298 RESID 18 (M): -3.863 -0.419 1.081 0.660 -1.596 0.043 RESID 19 (A): -3.376 0.002 0.657 0.394 0.555 -0.477 RESID 20 (A): 5.058 0.487 -0.045 -1.290 1.630 -0.071 RESID 21 (P): ----- 0.173 -0.922 -8.921 0.850 ----- RESID 22 (A): 4.024 0.050 -0.198 0.026 0.037 -0.025 RESID 23 (R): -1.490 -0.169 1.389 1.207 1.985 0.590 RESID 24 (F): 1.149 -0.264 1.681 0.478 -0.245 1.429 RESID 25 (C): -2.775 -0.040 -0.873 -3.494 9.236 -0.081 RESID 26 (V): 4.665 -0.128 -0.329 -0.201 -0.433 0.411 RESID 27 (Y): -2.684 -0.323 0.156 1.170 0.700 -0.844 RESID 28 (Y): -0.521 -0.022 0.039 0.631 1.113 0.142 RESID 29 (D): -3.998 0.257 1.651 -1.340 -0.468 -0.075 RESID 30 (G): 0.591 ----- 0.828 -0.883 ----- 0.124 RESID 31 (H): -3.105 -0.166 0.931 0.573 0.522 -0.233 RESID 32 (L): 1.019 0.130 0.403 1.652 -2.702 0.928 RESID 33 (P): ----- -0.428 0.027 0.705 0.151 ----- RESID 34 (A): -4.590 -0.075 0.011 0.385 0.685 0.020 RESID 35 (T): -9.911 0.145 2.159 -0.297 1.385 -0.458 RESID 36 (R): 0.048 0.002 -0.210 1.492 0.068 0.360 RESID 37 (V): -4.141 0.034 0.519 0.765 2.196 -0.319 RESID 38 (L): 0.352 -0.261 0.586 1.136 0.570 -0.198 RESID 39 (L): -2.703 0.288 -0.361 -0.305 -0.672 0.295 RESID 40 (M): 3.358 -0.126 0.248 1.278 1.753 -0.436 RESID 41 (Y): 4.662 -0.931 -0.679 0.909 -0.836 0.163 RESID 42 (V): 2.582 -0.039 1.196 0.551 -0.569 0.084 RESID 43 (R): 2.790 -0.512 0.831 2.238 -0.672 0.223 RESID 44 (I): 0.981 0.024 0.405 1.390 -0.024 -0.176 RESID 45 (G): -0.577 ----- 0.965 -0.481 ----- 0.644 RESID 46 (T): -2.235 0.216 -1.265 0.734 0.678 0.051 RESID 47 (T): -2.984 0.233 0.518 -0.939 1.100 -0.497 RESID 48 (A): -2.083 0.044 0.304 -0.188 2.232 -0.222 RESID 49 (T): -3.396 -0.016 0.422 0.232 0.106 -0.023 RESID 50 (I): -2.836 0.173 -0.504 0.969 1.691 0.100 RESID 51 (T): -1.688 -0.351 0.912 -0.138 -0.336 -0.031 RESID 52 (A): 0.264 -0.203 -0.417 0.297 0.789 -0.046 RESID 53 (R): -3.579 -0.133 1.139 0.361 -0.883 0.079 RESID 54 (G): 0.803 ----- 0.237 0.261 ----- 0.220 RESID 55 (H): -1.296 0.244 -1.428 -1.064 1.014 -0.069 RESID 56 (E): -3.105 0.111 0.546 -0.631 1.287 -0.605 RESID 57 (F): -2.735 0.041 -0.831 -0.339 0.160 -0.084 RESID 58 (E): -1.042 0.573 0.112 -0.242 0.069 -0.386 RESID 59 (V): -2.067 0.852 0.537 -1.024 -0.535 -0.093 RESID 60 (E): -3.161 -0.169 0.678 0.399 0.925 -0.976 RESID 61 (A): 3.066 0.266 -0.913 -1.541 -1.956 -0.419 RESID 62 (K): 1.643 -0.509 0.423 2.653 1.203 0.748 RESID 63 (D): -8.471 -0.448 -1.000 0.672 -2.434 -0.594 RESID 64 (Q): -8.934 -0.025 0.068 0.002 -0.428 -0.300 RESID 65 (N): 1.800 -0.351 2.730 1.674 -2.099 0.664 RESID 66 (C): -3.428 0.253 0.856 -4.116 11.335 0.806 RESID 67 (K): -5.651 -0.306 2.644 2.579 -1.141 -0.014 RESID 68 (V): -0.446 -0.519 0.453 3.404 -1.683 0.273 RESID 69 (I): 3.817 -0.295 -0.200 0.801 1.247 0.867 RESID 70 (L): -0.917 0.573 1.612 -1.683 -1.355 -0.468 RESID 71 (T): 2.650 -0.348 0.382 -0.622 -0.321 -0.033 RESID 72 (N): -1.760 -0.148 1.393 -0.767 -1.796 -0.117 RESID 73 (G): 0.139 ----- 1.397 0.240 ----- -0.096 RESID 74 (K): 1.111 -0.347 0.003 1.376 -1.320 -0.150 RESID 75 (Q): -0.617 -0.555 0.614 -0.039 -1.149 -0.290 RESID 76 (A): 5.482 -0.282 -0.672 0.061 -0.301 0.656 RESID 77 (P): ----- -0.015 1.065 0.237 -0.188 ----- RESID 78 (D): 0.596 0.043 -0.288 -0.444 0.254 0.074 RESID 79 (W): -0.119 -0.031 0.002 -2.082 -0.052 -0.878 RESID 80 (L): 0.008 0.089 -0.982 1.194 0.680 -0.264 RESID 81 (A): 0.948 0.009 0.123 -0.190 0.343 0.264 RESID 82 (A): -6.120 0.389 1.421 0.542 1.382 -0.158 RESID 83 (E): -5.188 -0.017 -1.343 0.523 1.589 0.000 RESID 84 (P): ----- 1.120 1.417 -0.806 0.571 ----- DATA CS_STAT_INFO N RMS: 3.396 ppm Count: 73 Average Difference: 1.137 +/- 3.222 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 82 Average Difference: 0.013 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 77 Average Difference: -0.436 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.574 ppm Count: 77 Average Difference: -0.095 +/- 1.581 ppm DATA CS_STAT_INFO CB RMS: 2.097 ppm Count: 71 Average Difference: -0.356 +/- 2.081 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 73 Average Difference: 0.003 +/- 0.437 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 109.373 1.347 RESID 8 (G): C 174.650 174.650 173.586 1.064 RESID 8 (G): CA 45.470 45.470 44.528 0.942 RESID 8 (G): H 8.462 8.462 8.730 -0.268 RESID 9 (R): N 120.430 120.430 120.662 -0.232 RESID 9 (R): HA 4.318 4.318 4.528 -0.210 RESID 9 (R): C 176.790 176.790 175.338 1.452 RESID 9 (R): CA 56.340 56.340 55.707 0.633 RESID 9 (R): CB 30.530 30.530 30.843 -0.313 RESID 9 (R): H 8.206 8.206 8.130 0.076 RESID 10 (E): N 121.220 121.220 121.730 -0.510 RESID 10 (E): HA 4.210 4.210 4.254 -0.044 RESID 10 (E): C 176.600 176.600 175.314 1.286 RESID 10 (E): CA 57.270 57.270 56.726 0.544 RESID 10 (E): CB 29.780 29.780 28.664 1.116 RESID 10 (E): H 8.562 8.562 8.055 0.507 RESID 11 (N): N 118.900 118.900 126.106 -7.206 RESID 11 (N): HA 4.670 4.670 4.840 -0.170 RESID 11 (N): C 175.420 175.420 173.978 1.442 RESID 11 (N): CA 53.450 53.450 52.770 0.680 RESID 11 (N): CB 38.710 38.710 39.439 -0.729 RESID 11 (N): H 8.337 8.337 8.375 -0.038 RESID 12 (L): N 121.830 121.830 126.384 -4.554 RESID 12 (L): HA 4.192 4.192 4.297 -0.105 RESID 12 (L): C 177.290 177.290 176.047 1.243 RESID 12 (L): CA 55.630 55.630 55.026 0.605 RESID 12 (L): CB 42.260 42.260 42.068 0.192 RESID 12 (L): H 7.988 7.988 8.282 -0.294 RESID 13 (Y): N 119.550 119.550 124.590 -5.040 RESID 13 (Y): HA 4.498 4.498 4.397 0.101 RESID 13 (Y): C 175.950 175.950 175.250 0.700 RESID 13 (Y): CA 57.930 57.930 56.821 1.109 RESID 13 (Y): CB 38.590 38.590 37.992 0.598 RESID 13 (Y): H 7.966 7.966 8.194 -0.228 RESID 14 (F): N 121.130 121.130 123.070 -1.940 RESID 14 (F): HA 4.524 4.524 4.632 -0.108 RESID 14 (F): C 175.820 175.820 175.872 -0.052 RESID 14 (F): CA 57.950 57.950 56.009 1.941 RESID 14 (F): CB 39.510 39.510 38.388 1.123 RESID 14 (F): H 8.006 8.006 8.126 -0.120 RESID 15 (Q): N 121.840 121.840 124.492 -2.652 RESID 15 (Q): HA 4.185 4.185 4.334 -0.149 RESID 15 (Q): C 176.420 176.420 174.982 1.438 RESID 15 (Q): CA 56.180 56.180 55.022 1.158 RESID 15 (Q): CB 29.110 29.110 26.492 2.618 RESID 15 (Q): H 8.217 8.217 8.646 -0.429 RESID 16 (G): N 108.430 108.430 110.017 -1.587 RESID 16 (G): C 174.140 174.140 173.501 0.639 RESID 16 (G): CA 45.310 45.310 44.534 0.776 RESID 16 (G): H 7.907 7.907 7.860 0.047 RESID 17 (H): N 117.990 117.990 125.807 -7.817 RESID 17 (H): HA 3.877 3.877 4.521 -0.644 RESID 17 (H): C 174.610 174.610 174.848 -0.238 RESID 17 (H): CA 55.430 55.430 55.693 -0.263 RESID 17 (H): CB 29.280 29.280 29.850 -0.570 RESID 17 (H): H 8.250 8.250 8.210 0.040 RESID 18 (M): N 121.430 121.430 123.145 -1.715 RESID 18 (M): HA 4.395 4.395 4.707 -0.312 RESID 18 (M): C 175.750 175.750 176.396 -0.646 RESID 18 (M): CA 55.660 55.660 54.562 1.098 RESID 18 (M): CB 32.740 32.740 33.747 -1.007 RESID 18 (M): H 8.320 8.320 8.644 -0.324 RESID 19 (A): N 125.550 125.550 124.597 0.953 RESID 19 (A): HA 4.272 4.272 4.473 -0.201 RESID 19 (A): C 176.950 176.950 176.092 0.858 RESID 19 (A): CA 52.260 52.260 51.810 0.450 RESID 19 (A): CB 19.130 19.130 18.863 0.267 RESID 19 (A): H 8.262 8.262 8.643 -0.381 RESID 20 (A): N 124.430 124.430 119.706 4.724 RESID 20 (A): HA 4.536 4.536 4.118 0.418 RESID 20 (A): C 175.390 175.390 175.705 -0.315 RESID 20 (A): CA 50.100 50.100 51.574 -1.474 RESID 20 (A): CB 18.420 18.420 17.122 1.298 RESID 20 (A): H 8.083 8.083 7.973 0.110 RESID 21 (P): HA 4.450 4.450 4.343 0.107 RESID 21 (P): C 175.770 175.770 176.081 -0.311 RESID 21 (P): CA 55.520 55.520 63.932 -8.412 RESID 21 (P): CB 32.960 32.960 32.063 0.897 RESID 22 (A): N 124.420 124.420 120.630 3.790 RESID 22 (A): HA 4.333 4.333 4.801 -0.468 RESID 22 (A): C 176.920 176.920 175.730 1.190 RESID 22 (A): CA 52.350 52.350 51.451 0.899 RESID 22 (A): CB 19.190 19.190 21.830 -2.640 RESID 22 (A): H 8.235 8.235 7.401 0.834 RESID 23 (R): N 120.140 120.140 120.312 -0.172 RESID 23 (R): HA 4.343 4.343 4.556 -0.213 RESID 23 (R): C 176.220 176.220 176.001 0.219 RESID 23 (R): CA 57.000 57.000 56.745 0.255 RESID 23 (R): CB 33.490 33.490 32.958 0.532 RESID 23 (R): H 9.271 9.271 9.012 0.259 RESID 24 (F): N 119.130 119.130 117.900 1.230 RESID 24 (F): HA 5.382 5.382 5.370 0.012 RESID 24 (F): C 175.910 175.910 174.374 1.536 RESID 24 (F): CA 56.850 56.850 56.793 0.057 RESID 24 (F): CB 43.560 43.560 43.892 -0.332 RESID 24 (F): H 9.270 9.270 8.443 0.827 RESID 25 (C): N 116.300 116.300 118.691 -2.391 RESID 25 (C): HA 5.319 5.319 5.325 -0.006 RESID 25 (C): C 172.990 172.990 173.963 -0.973 RESID 25 (C): CA 54.200 54.200 58.081 -3.881 RESID 25 (C): CB 39.740 39.740 30.072 9.668 RESID 25 (C): H 9.254 9.254 9.214 0.040 RESID 26 (V): N 126.290 126.290 123.571 2.719 RESID 26 (V): HA 4.382 4.382 4.332 0.050 RESID 26 (V): C 174.520 174.520 175.078 -0.558 RESID 26 (V): CA 60.740 60.740 60.999 -0.259 RESID 26 (V): CB 32.380 32.380 31.515 0.866 RESID 26 (V): H 9.512 9.512 9.136 0.376 RESID 27 (Y): N 123.620 123.620 127.828 -4.208 RESID 27 (Y): HA 5.144 5.144 5.360 -0.216 RESID 27 (Y): C 175.400 175.400 175.168 0.232 RESID 27 (Y): CA 57.100 57.100 56.362 0.738 RESID 27 (Y): CB 40.860 40.860 40.602 0.258 RESID 27 (Y): H 8.240 8.240 8.976 -0.736 RESID 28 (Y): N 119.740 119.740 118.634 1.106 RESID 28 (Y): HA 5.273 5.273 5.350 -0.077 RESID 28 (Y): C 174.590 174.590 174.733 -0.143 RESID 28 (Y): CA 56.900 56.900 56.309 0.591 RESID 28 (Y): CB 44.090 44.090 42.949 1.141 RESID 28 (Y): H 9.448 9.448 9.285 0.163 RESID 29 (D): N 118.650 118.650 122.425 -3.775 RESID 29 (D): HA 5.255 5.255 5.069 0.186 RESID 29 (D): C 177.670 177.670 175.699 1.971 RESID 29 (D): CA 52.800 52.800 53.841 -1.041 RESID 29 (D): CB 41.350 41.350 42.533 -1.183 RESID 29 (D): H 8.995 8.995 9.070 -0.075 RESID 30 (G): N 114.740 114.740 115.630 -0.890 RESID 30 (G): C 173.320 173.320 172.459 0.861 RESID 30 (G): CA 44.110 44.110 45.263 -1.153 RESID 30 (G): H 9.046 9.046 9.108 -0.062 RESID 31 (H): N 113.880 113.880 115.956 -2.076 RESID 31 (H): HA 4.493 4.493 4.711 -0.218 RESID 31 (H): C 175.230 175.230 174.078 1.152 RESID 31 (H): CA 55.980 55.980 55.311 0.669 RESID 31 (H): CB 30.630 30.630 29.758 0.872 RESID 31 (H): H 8.306 8.306 8.641 -0.335 RESID 32 (L): N 124.060 124.060 123.133 0.927 RESID 32 (L): HA 4.824 4.824 4.582 0.242 RESID 32 (L): C 176.030 176.030 175.450 0.580 RESID 32 (L): CA 52.080 52.080 50.986 1.094 RESID 32 (L): CB 41.540 41.540 43.696 -2.156 RESID 32 (L): H 8.477 8.477 7.458 1.019 RESID 33 (P): HA 3.753 3.753 4.219 -0.466 RESID 33 (P): C 177.880 177.880 176.414 1.466 RESID 33 (P): CA 65.500 65.500 64.252 1.248 RESID 33 (P): CB 31.770 31.770 32.090 -0.320 RESID 34 (A): N 115.220 115.220 121.716 -6.496 RESID 34 (A): HA 4.193 4.193 4.302 -0.109 RESID 34 (A): C 179.120 179.120 178.767 0.353 RESID 34 (A): CA 54.610 54.610 54.428 0.181 RESID 34 (A): CB 19.430 19.430 19.160 0.270 RESID 34 (A): H 8.193 8.193 7.860 0.333 RESID 35 (T): N 102.120 102.120 114.578 -12.458 RESID 35 (T): HA 4.597 4.597 4.236 0.361 RESID 35 (T): C 175.610 175.610 174.291 1.319 RESID 35 (T): CA 60.400 60.400 61.967 -1.567 RESID 35 (T): CB 70.550 70.550 68.355 2.195 RESID 35 (T): H 7.187 7.187 7.992 -0.805 RESID 36 (R): N 122.520 122.520 122.014 0.506 RESID 36 (R): HA 4.763 4.763 4.472 0.291 RESID 36 (R): C 175.220 175.220 175.731 -0.511 RESID 36 (R): CA 56.090 56.090 54.339 1.751 RESID 36 (R): CB 29.880 29.880 30.190 -0.310 RESID 36 (R): H 7.918 7.918 7.328 0.590 RESID 37 (V): N 122.110 122.110 124.519 -2.409 RESID 37 (V): HA 4.341 4.341 4.275 0.066 RESID 37 (V): C 175.690 175.690 175.540 0.150 RESID 37 (V): CA 61.330 61.330 61.360 -0.030 RESID 37 (V): CB 35.050 35.050 33.109 1.941 RESID 37 (V): H 8.603 8.603 8.938 -0.335 RESID 38 (L): N 130.470 130.470 129.934 0.536 RESID 38 (L): HA 3.769 3.769 4.117 -0.348 RESID 38 (L): C 176.510 176.510 175.870 0.640 RESID 38 (L): CA 57.370 57.370 56.416 0.954 RESID 38 (L): CB 41.820 41.820 41.741 0.079 RESID 38 (L): H 8.708 8.708 8.806 -0.098 RESID 39 (L): N 126.440 126.440 128.729 -2.289 RESID 39 (L): HA 4.627 4.627 4.382 0.245 RESID 39 (L): C 176.800 176.800 177.057 -0.257 RESID 39 (L): CA 55.730 55.730 55.806 -0.076 RESID 39 (L): CB 42.330 42.330 43.090 -0.760 RESID 39 (L): H 9.254 9.254 9.011 0.243 RESID 40 (M): N 114.550 114.550 111.496 3.054 RESID 40 (M): HA 4.471 4.471 4.488 -0.017 RESID 40 (M): C 173.750 173.750 173.495 0.255 RESID 40 (M): CA 56.040 56.040 54.754 1.286 RESID 40 (M): CB 36.880 36.880 34.972 1.908 RESID 40 (M): H 7.054 7.054 7.465 -0.411 RESID 41 (Y): N 123.270 123.270 118.824 4.446 RESID 41 (Y): HA 4.813 4.813 5.654 -0.841 RESID 41 (Y): C 175.680 175.680 176.386 -0.706 RESID 41 (Y): CA 57.940 57.940 57.163 0.777 RESID 41 (Y): CB 39.460 39.460 39.804 -0.344 RESID 41 (Y): H 8.563 8.563 8.315 0.248 RESID 42 (V): N 123.930 123.930 122.063 1.867 RESID 42 (V): HA 4.409 4.409 4.476 -0.068 RESID 42 (V): C 175.600 175.600 174.716 0.884 RESID 42 (V): CA 61.480 61.480 61.044 0.436 RESID 42 (V): CB 35.310 35.310 35.190 0.120 RESID 42 (V): H 9.442 9.442 9.304 0.138 RESID 43 (R): N 129.290 129.290 127.586 1.704 RESID 43 (R): HA 3.924 3.924 3.825 0.099 RESID 43 (R): C 177.010 177.010 176.113 0.897 RESID 43 (R): CA 56.760 56.760 54.870 1.890 RESID 43 (R): CB 29.980 29.980 29.842 0.138 RESID 43 (R): H 8.940 8.940 8.895 0.045 RESID 44 (I): N 128.260 128.260 127.072 1.188 RESID 44 (I): HA 3.686 3.686 4.025 -0.339 RESID 44 (I): C 177.020 177.020 176.661 0.359 RESID 44 (I): CA 64.930 64.930 63.113 1.817 RESID 44 (I): CB 37.240 37.240 36.983 0.257 RESID 44 (I): H 8.345 8.345 8.323 0.022 RESID 45 (G): N 115.530 115.530 116.141 -0.611 RESID 45 (G): C 174.860 174.860 174.029 0.831 RESID 45 (G): CA 44.240 44.240 44.915 -0.675 RESID 45 (G): H 9.423 9.423 9.089 0.334 RESID 46 (T): N 111.410 111.410 113.057 -1.647 RESID 46 (T): HA 4.974 4.974 4.793 0.181 RESID 46 (T): C 172.310 172.310 173.141 -0.831 RESID 46 (T): CA 60.280 60.280 59.998 0.282 RESID 46 (T): CB 72.160 72.160 70.658 1.502 RESID 46 (T): H 7.925 7.925 7.822 0.103 RESID 47 (T): N 109.430 109.430 111.313 -1.883 RESID 47 (T): HA 5.383 5.383 5.202 0.181 RESID 47 (T): C 174.560 174.560 174.153 0.407 RESID 47 (T): CA 59.240 59.240 59.903 -0.663 RESID 47 (T): CB 71.840 71.840 70.976 0.864 RESID 47 (T): H 7.784 7.784 8.130 -0.346 RESID 48 (A): N 122.630 122.630 123.532 -0.902 RESID 48 (A): HA 4.658 4.658 4.629 0.029 RESID 48 (A): C 175.620 175.620 175.210 0.410 RESID 48 (A): CA 51.600 51.600 51.756 -0.156 RESID 48 (A): CB 24.410 24.410 21.954 2.456 RESID 48 (A): H 8.681 8.681 8.867 -0.186 RESID 49 (T): N 116.020 116.020 118.403 -2.383 RESID 49 (T): HA 4.914 4.914 5.072 -0.158 RESID 49 (T): C 174.400 174.400 174.061 0.339 RESID 49 (T): CA 62.320 62.320 62.022 0.298 RESID 49 (T): CB 69.260 69.260 69.257 0.003 RESID 49 (T): H 8.347 8.347 8.347 0.000 RESID 50 (I): N 126.050 126.050 128.802 -2.752 RESID 50 (I): HA 4.436 4.436 4.278 0.158 RESID 50 (I): C 175.080 175.080 175.377 -0.297 RESID 50 (I): CA 59.510 59.510 58.901 0.609 RESID 50 (I): CB 40.670 40.670 39.228 1.442 RESID 50 (I): H 9.199 9.199 9.071 0.128 RESID 51 (T): N 120.630 120.630 122.778 -2.148 RESID 51 (T): HA 5.312 5.312 5.559 -0.247 RESID 51 (T): C 174.250 174.250 173.392 0.858 RESID 51 (T): CA 61.030 61.030 61.324 -0.294 RESID 51 (T): CB 69.850 69.850 69.956 -0.106 RESID 51 (T): H 8.500 8.500 8.589 -0.089 RESID 52 (A): N 127.710 127.710 127.525 0.185 RESID 52 (A): HA 4.711 4.711 4.992 -0.281 RESID 52 (A): C 176.530 176.530 176.982 -0.452 RESID 52 (A): CA 51.980 51.980 51.122 0.858 RESID 52 (A): CB 22.720 22.720 21.768 0.952 RESID 52 (A): H 9.202 9.202 9.197 0.005 RESID 53 (R): N 118.780 118.780 122.055 -3.275 RESID 53 (R): HA 3.856 3.856 3.977 -0.121 RESID 53 (R): C 177.070 177.070 175.866 1.204 RESID 53 (R): CA 57.030 57.030 56.684 0.346 RESID 53 (R): CB 27.040 27.040 27.831 -0.790 RESID 53 (R): H 9.303 9.303 9.238 0.065 RESID 54 (G): N 104.070 104.070 103.617 0.453 RESID 54 (G): C 174.110 174.110 173.787 0.323 RESID 54 (G): CA 45.360 45.360 45.047 0.313 RESID 54 (G): H 8.714 8.714 8.504 0.210 RESID 55 (H): N 119.170 119.170 119.540 -0.370 RESID 55 (H): HA 4.776 4.776 4.664 0.112 RESID 55 (H): C 172.310 172.310 173.556 -1.246 RESID 55 (H): CA 54.030 54.030 55.205 -1.175 RESID 55 (H): CB 32.100 32.100 32.112 -0.012 RESID 55 (H): H 8.227 8.227 8.291 -0.064 RESID 56 (E): N 119.640 119.640 120.913 -1.273 RESID 56 (E): HA 5.087 5.087 5.018 0.069 RESID 56 (E): C 176.150 176.150 175.397 0.753 RESID 56 (E): CA 55.090 55.090 55.343 -0.253 RESID 56 (E): CB 31.780 31.780 31.152 0.628 RESID 56 (E): H 8.024 8.024 8.531 -0.507 RESID 57 (F): N 121.660 121.660 124.169 -2.509 RESID 57 (F): HA 4.774 4.774 4.770 0.004 RESID 57 (F): C 173.930 173.930 174.502 -0.572 RESID 57 (F): CA 56.470 56.470 56.774 -0.304 RESID 57 (F): CB 41.450 41.450 41.138 0.312 RESID 57 (F): H 9.219 9.219 9.345 -0.126 RESID 58 (E): N 125.630 125.630 126.475 -0.845 RESID 58 (E): HA 5.224 5.224 4.623 0.601 RESID 58 (E): C 175.820 175.820 175.732 0.088 RESID 58 (E): CA 55.460 55.460 55.769 -0.309 RESID 58 (E): CB 29.950 29.950 29.529 0.421 RESID 58 (E): H 8.597 8.597 8.952 -0.355 RESID 59 (V): N 120.690 120.690 120.538 0.152 RESID 59 (V): HA 5.415 5.415 4.519 0.896 RESID 59 (V): C 174.790 174.790 174.133 0.657 RESID 59 (V): CA 58.550 58.550 59.831 -1.280 RESID 59 (V): CB 34.150 34.150 34.705 -0.555 RESID 59 (V): H 8.809 8.809 8.885 -0.076 RESID 60 (E): N 118.570 118.570 123.178 -4.608 RESID 60 (E): HA 4.617 4.617 4.664 -0.047 RESID 60 (E): C 176.050 176.050 175.462 0.588 RESID 60 (E): CA 54.180 54.180 54.378 -0.198 RESID 60 (E): CB 32.050 32.050 32.461 -0.411 RESID 60 (E): H 8.024 8.024 8.827 -0.803 RESID 61 (A): N 132.630 132.630 131.815 0.815 RESID 61 (A): HA 4.699 4.699 4.700 -0.001 RESID 61 (A): C 176.260 176.260 176.611 -0.351 RESID 61 (A): CA 50.520 50.520 51.261 -0.741 RESID 61 (A): CB 17.710 17.710 18.357 -0.647 RESID 61 (A): H 8.230 8.230 8.809 -0.579 RESID 62 (K): N 126.080 126.080 120.843 5.237 RESID 62 (K): HA 3.998 3.998 4.265 -0.267 RESID 62 (K): C 177.030 177.030 176.230 0.800 RESID 62 (K): CA 59.590 59.590 57.063 2.527 RESID 62 (K): CB 34.540 34.540 32.974 1.567 RESID 62 (K): H 9.070 9.070 7.889 1.181 RESID 63 (D): N 110.550 110.550 118.789 -8.239 RESID 63 (D): HA 4.386 4.386 4.868 -0.482 RESID 63 (D): C 175.810 175.810 176.495 -0.685 RESID 63 (D): CA 53.150 53.150 52.620 0.530 RESID 63 (D): CB 41.250 41.250 43.112 -1.862 RESID 63 (D): H 7.507 7.507 7.882 -0.375 RESID 64 (Q): N 112.740 112.740 123.629 -10.889 RESID 64 (Q): HA 4.100 4.100 4.271 -0.171 RESID 64 (Q): C 175.950 175.950 175.607 0.343 RESID 64 (Q): CA 57.690 57.690 57.493 0.196 RESID 64 (Q): CB 27.840 27.840 28.565 -0.725 RESID 64 (Q): H 8.410 8.410 8.833 -0.423 RESID 65 (N): N 117.790 117.790 117.687 0.103 RESID 65 (N): HA 4.579 4.579 4.836 -0.257 RESID 65 (N): C 177.250 177.250 174.255 2.995 RESID 65 (N): CA 55.120 55.120 52.251 2.869 RESID 65 (N): CB 37.910 37.910 39.709 -1.799 RESID 65 (N): H 8.747 8.747 7.987 0.760 RESID 66 (C): N 112.640 112.640 117.378 -4.738 RESID 66 (C): HA 4.425 4.425 4.236 0.189 RESID 66 (C): C 174.970 174.970 174.175 0.795 RESID 66 (C): CA 55.130 55.130 58.597 -3.467 RESID 66 (C): CB 36.160 36.160 24.547 11.613 RESID 66 (C): H 8.527 8.527 7.765 0.762 RESID 67 (K): N 116.240 116.240 121.320 -5.080 RESID 67 (K): HA 4.177 4.177 4.200 -0.023 RESID 67 (K): C 178.480 178.480 176.288 2.192 RESID 67 (K): CA 56.860 56.860 55.388 1.472 RESID 67 (K): CB 32.120 32.120 32.031 0.090 RESID 67 (K): H 8.014 8.014 8.089 -0.075 RESID 68 (V): N 126.980 126.980 128.620 -1.640 RESID 68 (V): HA 3.675 3.675 4.143 -0.468 RESID 68 (V): C 174.460 174.460 174.236 0.224 RESID 68 (V): CA 64.750 64.750 61.962 2.788 RESID 68 (V): CB 30.160 30.160 31.890 -1.730 RESID 68 (V): H 8.967 8.967 8.325 0.642 RESID 69 (I): N 132.540 132.540 127.735 4.805 RESID 69 (I): HA 4.179 4.179 4.657 -0.478 RESID 69 (I): C 175.060 175.060 175.216 -0.156 RESID 69 (I): CA 60.560 60.560 59.549 1.011 RESID 69 (I): CB 41.490 41.490 41.220 0.270 RESID 69 (I): H 8.689 8.689 7.810 0.879 RESID 70 (L): N 125.290 125.290 124.408 0.882 RESID 70 (L): HA 5.298 5.298 4.768 0.530 RESID 70 (L): C 180.800 180.800 178.432 2.368 RESID 70 (L): CA 53.190 53.190 54.396 -1.206 RESID 70 (L): CB 41.150 41.150 43.073 -1.923 RESID 70 (L): H 8.829 8.829 9.056 -0.227 RESID 71 (T): N 115.510 115.510 112.904 2.606 RESID 71 (T): HA 4.094 4.094 4.187 -0.093 RESID 71 (T): C 176.240 176.240 175.949 0.291 RESID 71 (T): CA 63.950 63.950 65.068 -1.118 RESID 71 (T): CB 68.280 68.280 68.787 -0.507 RESID 71 (T): H 8.546 8.546 8.249 0.297 RESID 72 (N): N 117.010 117.010 118.141 -1.131 RESID 72 (N): HA 4.564 4.564 4.703 -0.139 RESID 72 (N): C 177.340 177.340 176.125 1.215 RESID 72 (N): CA 52.710 52.710 52.843 -0.133 RESID 72 (N): CB 37.220 37.220 37.577 -0.357 RESID 72 (N): H 8.162 8.162 8.120 0.042 RESID 73 (G): N 106.660 106.660 107.180 -0.520 RESID 73 (G): C 175.020 175.020 174.047 0.973 RESID 73 (G): CA 45.700 45.700 45.192 0.508 RESID 73 (G): H 7.985 7.985 7.636 0.349 RESID 74 (K): N 120.730 120.730 121.107 -0.377 RESID 74 (K): HA 4.298 4.298 4.659 -0.361 RESID 74 (K): C 175.720 175.720 176.073 -0.353 RESID 74 (K): CA 55.730 55.730 54.042 1.688 RESID 74 (K): CB 32.490 32.490 33.591 -1.101 RESID 74 (K): H 7.820 7.820 8.364 -0.544 RESID 75 (Q): N 119.590 119.590 120.621 -1.031 RESID 75 (Q): HA 4.156 4.156 4.337 -0.181 RESID 75 (Q): C 176.490 176.490 176.136 0.354 RESID 75 (Q): CA 55.580 55.580 56.346 -0.766 RESID 75 (Q): CB 29.020 29.020 28.825 0.196 RESID 75 (Q): H 8.273 8.273 8.635 -0.362 RESID 76 (A): N 129.340 129.340 129.252 0.088 RESID 76 (A): HA 4.166 4.166 4.389 -0.223 RESID 76 (A): C 174.920 174.920 175.504 -0.584 RESID 76 (A): CA 50.080 50.080 50.487 -0.407 RESID 76 (A): CB 17.880 17.880 18.035 -0.155 RESID 76 (A): H 8.698 8.698 8.156 0.542 RESID 77 (P): HA 4.237 4.237 4.105 0.132 RESID 77 (P): C 178.170 178.170 177.148 1.022 RESID 77 (P): CA 62.170 62.170 63.003 -0.833 RESID 77 (P): CB 31.470 31.470 31.593 -0.123 RESID 78 (D): N 121.040 121.040 120.679 0.361 RESID 78 (D): HA 4.217 4.217 4.303 -0.086 RESID 78 (D): C 176.610 176.610 177.344 -0.734 RESID 78 (D): CA 56.500 56.500 56.214 0.286 RESID 78 (D): CB 40.530 40.530 40.517 0.014 RESID 78 (D): H 8.607 8.607 8.452 0.155 RESID 79 (W): N 114.440 114.440 114.570 -0.130 RESID 79 (W): HA 4.492 4.492 4.615 -0.123 RESID 79 (W): C 175.280 175.280 175.127 0.153 RESID 79 (W): CA 54.630 54.630 55.687 -1.057 RESID 79 (W): CB 29.140 29.140 29.069 0.071 RESID 79 (W): H 6.768 6.768 7.469 -0.701 RESID 80 (L): N 123.450 123.450 123.422 0.028 RESID 80 (L): HA 4.761 4.761 4.815 -0.054 RESID 80 (L): C 174.270 174.270 175.482 -1.212 RESID 80 (L): CA 54.850 54.850 53.737 1.113 RESID 80 (L): CB 41.890 41.890 42.234 -0.344 RESID 80 (L): H 6.577 6.577 6.831 -0.254 RESID 81 (A): N 130.910 130.910 129.639 1.271 RESID 81 (A): HA 4.667 4.667 4.721 -0.054 RESID 81 (A): C 175.210 175.210 175.277 -0.067 RESID 81 (A): CA 50.310 50.310 50.541 -0.231 RESID 81 (A): CB 23.270 23.270 22.564 0.706 RESID 81 (A): H 9.037 9.037 8.977 0.060 RESID 82 (A): N 119.120 119.120 124.113 -4.993 RESID 82 (A): HA 5.677 5.677 5.256 0.421 RESID 82 (A): C 177.280 177.280 176.182 1.098 RESID 82 (A): CA 51.010 51.010 51.289 -0.279 RESID 82 (A): CB 22.240 22.240 21.441 0.799 RESID 82 (A): H 8.159 8.159 8.304 -0.145 RESID 83 (E): N 116.910 116.910 122.259 -5.349 RESID 83 (E): HA 4.938 4.938 4.935 0.003 RESID 83 (E): C 172.560 172.560 174.205 -1.645 RESID 83 (E): CA 53.010 53.010 52.543 0.467 RESID 83 (E): CB 32.470 32.470 31.353 1.117 RESID 83 (E): H 8.614 8.614 8.691 -0.077 RESID 84 (P): HA 5.513 5.513 4.667 0.846 RESID 84 (P): C 177.340 177.340 175.728 1.612 RESID 84 (P): CA 62.930 62.930 63.652 -0.722 RESID 84 (P): CB 32.420 32.420 32.028 0.392 N HA C CA CB H RESID 9 (R): -0.232 -0.210 1.452 0.633 -0.313 0.076 RESID 10 (E): -0.510 -0.044 1.286 0.544 1.116 0.507 RESID 11 (N): -7.206 -0.170 1.442 0.680 -0.729 -0.038 RESID 12 (L): -4.554 -0.105 1.243 0.605 0.192 -0.294 RESID 13 (Y): -5.040 0.101 0.700 1.109 0.598 -0.228 RESID 14 (F): -1.940 -0.108 -0.052 1.941 1.123 -0.120 RESID 15 (Q): -2.652 -0.149 1.438 1.158 2.618 -0.429 RESID 16 (G): -1.587 ----- 0.639 0.776 ----- 0.047 RESID 17 (H): -7.817 -0.644 -0.238 -0.263 -0.570 0.040 RESID 18 (M): -1.715 -0.312 -0.646 1.098 -1.007 -0.324 RESID 19 (A): 0.953 -0.201 0.858 0.450 0.267 -0.381 RESID 20 (A): 4.724 0.418 -0.315 -1.474 1.298 0.110 RESID 21 (P): ----- 0.107 -0.311 -8.412 0.897 ----- RESID 22 (A): 3.790 -0.468 1.190 0.899 -2.640 0.834 RESID 23 (R): -0.172 -0.213 0.219 0.255 0.532 0.259 RESID 24 (F): 1.230 0.012 1.536 0.057 -0.332 0.827 RESID 25 (C): -2.391 -0.006 -0.973 -3.881 9.668 0.040 RESID 26 (V): 2.719 0.050 -0.558 -0.259 0.866 0.376 RESID 27 (Y): -4.208 -0.216 0.232 0.738 0.258 -0.736 RESID 28 (Y): 1.106 -0.077 -0.143 0.591 1.141 0.163 RESID 29 (D): -3.775 0.186 1.971 -1.041 -1.183 -0.075 RESID 30 (G): -0.890 ----- 0.861 -1.153 ----- -0.062 RESID 31 (H): -2.076 -0.218 1.152 0.669 0.872 -0.335 RESID 32 (L): 0.927 0.242 0.580 1.094 -2.156 1.019 RESID 33 (P): ----- -0.466 1.466 1.248 -0.320 ----- RESID 34 (A): -6.496 -0.109 0.353 0.181 0.270 0.333 RESID 35 (T): -12.458 0.361 1.319 -1.567 2.195 -0.805 RESID 36 (R): 0.506 0.291 -0.511 1.751 -0.310 0.590 RESID 37 (V): -2.409 0.066 0.150 -0.030 1.941 -0.335 RESID 38 (L): 0.536 -0.348 0.640 0.954 0.079 -0.098 RESID 39 (L): -2.289 0.245 -0.257 -0.076 -0.760 0.243 RESID 40 (M): 3.054 -0.017 0.255 1.286 1.908 -0.411 RESID 41 (Y): 4.446 -0.841 -0.706 0.777 -0.344 0.248 RESID 42 (V): 1.867 -0.068 0.884 0.436 0.120 0.138 RESID 43 (R): 1.704 0.099 0.897 1.890 0.138 0.045 RESID 44 (I): 1.188 -0.339 0.359 1.817 0.257 0.022 RESID 45 (G): -0.611 ----- 0.831 -0.675 ----- 0.334 RESID 46 (T): -1.647 0.181 -0.831 0.282 1.502 0.103 RESID 47 (T): -1.883 0.181 0.407 -0.663 0.864 -0.346 RESID 48 (A): -0.902 0.029 0.410 -0.156 2.456 -0.186 RESID 49 (T): -2.383 -0.158 0.339 0.298 0.003 0.000 RESID 50 (I): -2.752 0.158 -0.297 0.609 1.442 0.128 RESID 51 (T): -2.148 -0.247 0.858 -0.294 -0.106 -0.089 RESID 52 (A): 0.185 -0.281 -0.452 0.858 0.952 0.005 RESID 53 (R): -3.275 -0.121 1.204 0.346 -0.790 0.065 RESID 54 (G): 0.453 ----- 0.323 0.313 ----- 0.210 RESID 55 (H): -0.370 0.112 -1.246 -1.175 -0.012 -0.064 RESID 56 (E): -1.273 0.069 0.753 -0.253 0.628 -0.507 RESID 57 (F): -2.509 0.004 -0.572 -0.304 0.312 -0.126 RESID 58 (E): -0.845 0.601 0.088 -0.309 0.421 -0.355 RESID 59 (V): 0.152 0.896 0.657 -1.280 -0.555 -0.076 RESID 60 (E): -4.608 -0.047 0.588 -0.198 -0.411 -0.803 RESID 61 (A): 0.815 -0.001 -0.351 -0.741 -0.647 -0.579 RESID 62 (K): 5.237 -0.267 0.800 2.527 1.567 1.181 RESID 63 (D): -8.239 -0.482 -0.685 0.530 -1.862 -0.375 RESID 64 (Q): -10.889 -0.171 0.343 0.196 -0.725 -0.423 RESID 65 (N): 0.103 -0.257 2.995 2.869 -1.799 0.760 RESID 66 (C): -4.738 0.189 0.795 -3.467 11.613 0.762 RESID 67 (K): -5.080 -0.023 2.192 1.472 0.090 -0.075 RESID 68 (V): -1.640 -0.468 0.224 2.788 -1.730 0.642 RESID 69 (I): 4.805 -0.478 -0.156 1.011 0.270 0.879 RESID 70 (L): 0.882 0.530 2.368 -1.206 -1.923 -0.227 RESID 71 (T): 2.606 -0.093 0.291 -1.118 -0.507 0.297 RESID 72 (N): -1.131 -0.139 1.215 -0.133 -0.357 0.042 RESID 73 (G): -0.520 ----- 0.973 0.508 ----- 0.349 RESID 74 (K): -0.377 -0.361 -0.353 1.688 -1.101 -0.544 RESID 75 (Q): -1.031 -0.181 0.354 -0.766 0.196 -0.362 RESID 76 (A): 0.088 -0.223 -0.584 -0.407 -0.155 0.542 RESID 77 (P): ----- 0.132 1.022 -0.833 -0.123 ----- RESID 78 (D): 0.361 -0.086 -0.734 0.286 0.014 0.155 RESID 79 (W): -0.130 -0.123 0.153 -1.057 0.071 -0.701 RESID 80 (L): 0.028 -0.054 -1.212 1.113 -0.344 -0.254 RESID 81 (A): 1.271 -0.054 -0.067 -0.231 0.706 0.060 RESID 82 (A): -4.993 0.421 1.098 -0.279 0.799 -0.145 RESID 83 (E): -5.349 0.003 -1.645 0.467 1.117 -0.077 RESID 84 (P): ----- 0.846 1.612 -0.722 0.392 ----- DATA CS_STAT_INFO N RMS: 3.580 ppm Count: 73 Average Difference: 1.269 +/- 3.370 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 82 Average Difference: 0.011 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 77 Average Difference: -0.431 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.516 ppm Count: 77 Average Difference: -0.108 +/- 1.522 ppm DATA CS_STAT_INFO CB RMS: 2.080 ppm Count: 71 Average Difference: -0.422 +/- 2.051 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 73 Average Difference: -0.016 +/- 0.428 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 112.177 -1.457 RESID 8 (G): C 174.650 174.650 173.829 0.821 RESID 8 (G): CA 45.470 45.470 44.826 0.644 RESID 8 (G): H 8.462 8.462 8.803 -0.341 RESID 9 (R): N 120.430 120.430 121.611 -1.181 RESID 9 (R): HA 4.318 4.318 4.466 -0.148 RESID 9 (R): C 176.790 176.790 175.280 1.510 RESID 9 (R): CA 56.340 56.340 55.466 0.874 RESID 9 (R): CB 30.530 30.530 30.397 0.133 RESID 9 (R): H 8.206 8.206 7.715 0.491 RESID 10 (E): N 121.220 121.220 122.292 -1.072 RESID 10 (E): HA 4.210 4.210 4.462 -0.252 RESID 10 (E): C 176.600 176.600 175.921 0.679 RESID 10 (E): CA 57.270 57.270 56.136 1.134 RESID 10 (E): CB 29.780 29.780 30.944 -1.164 RESID 10 (E): H 8.562 8.562 8.440 0.122 RESID 11 (N): N 118.900 118.900 122.685 -3.785 RESID 11 (N): HA 4.670 4.670 4.668 0.002 RESID 11 (N): C 175.420 175.420 173.789 1.631 RESID 11 (N): CA 53.450 53.450 53.265 0.185 RESID 11 (N): CB 38.710 38.710 38.649 0.061 RESID 11 (N): H 8.337 8.337 8.589 -0.252 RESID 12 (L): N 121.830 121.830 125.278 -3.448 RESID 12 (L): HA 4.192 4.192 4.250 -0.058 RESID 12 (L): C 177.290 177.290 175.764 1.526 RESID 12 (L): CA 55.630 55.630 54.355 1.275 RESID 12 (L): CB 42.260 42.260 40.610 1.650 RESID 12 (L): H 7.988 7.988 8.187 -0.199 RESID 13 (Y): N 119.550 119.550 127.087 -7.537 RESID 13 (Y): HA 4.498 4.498 4.116 0.382 RESID 13 (Y): C 175.950 175.950 175.411 0.539 RESID 13 (Y): CA 57.930 57.930 56.609 1.321 RESID 13 (Y): CB 38.590 38.590 36.520 2.070 RESID 13 (Y): H 7.966 7.966 8.763 -0.797 RESID 14 (F): N 121.130 121.130 118.003 3.127 RESID 14 (F): HA 4.524 4.524 4.057 0.467 RESID 14 (F): C 175.820 175.820 175.564 0.256 RESID 14 (F): CA 57.950 57.950 60.936 -2.986 RESID 14 (F): CB 39.510 39.510 37.087 2.423 RESID 14 (F): H 8.006 8.006 7.904 0.102 RESID 15 (Q): N 121.840 121.840 122.587 -0.747 RESID 15 (Q): HA 4.185 4.185 4.229 -0.044 RESID 15 (Q): C 176.420 176.420 176.420 0.000 RESID 15 (Q): CA 56.180 56.180 56.728 -0.548 RESID 15 (Q): CB 29.110 29.110 27.931 1.179 RESID 15 (Q): H 8.217 8.217 8.240 -0.023 RESID 16 (G): N 108.430 108.430 114.500 -6.070 RESID 16 (G): C 174.140 174.140 173.704 0.436 RESID 16 (G): CA 45.310 45.310 44.850 0.460 RESID 16 (G): H 7.907 7.907 8.316 -0.409 RESID 17 (H): N 117.990 117.990 118.541 -0.551 RESID 17 (H): HA 3.877 3.877 4.757 -0.880 RESID 17 (H): C 174.610 174.610 173.838 0.772 RESID 17 (H): CA 55.430 55.430 54.688 0.742 RESID 17 (H): CB 29.280 29.280 32.663 -3.382 RESID 17 (H): H 8.250 8.250 8.142 0.108 RESID 18 (M): N 121.430 121.430 121.055 0.375 RESID 18 (M): HA 4.395 4.395 4.387 0.008 RESID 18 (M): C 175.750 175.750 176.189 -0.439 RESID 18 (M): CA 55.660 55.660 55.943 -0.283 RESID 18 (M): CB 32.740 32.740 32.957 -0.217 RESID 18 (M): H 8.320 8.320 7.832 0.488 RESID 19 (A): N 125.550 125.550 129.916 -4.366 RESID 19 (A): HA 4.272 4.272 4.575 -0.303 RESID 19 (A): C 176.950 176.950 176.689 0.261 RESID 19 (A): CA 52.260 52.260 51.813 0.447 RESID 19 (A): CB 19.130 19.130 17.737 1.393 RESID 19 (A): H 8.262 8.262 8.765 -0.503 RESID 20 (A): N 124.430 124.430 120.674 3.756 RESID 20 (A): HA 4.536 4.536 4.302 0.234 RESID 20 (A): C 175.390 175.390 175.768 -0.378 RESID 20 (A): CA 50.100 50.100 52.049 -1.949 RESID 20 (A): CB 18.420 18.420 17.383 1.037 RESID 20 (A): H 8.083 8.083 7.734 0.349 RESID 21 (P): HA 4.450 4.450 4.283 0.167 RESID 21 (P): C 175.770 175.770 176.055 -0.285 RESID 21 (P): CA 55.520 55.520 63.644 -8.124 RESID 21 (P): CB 32.960 32.960 32.417 0.543 RESID 22 (A): N 124.420 124.420 121.230 3.190 RESID 22 (A): HA 4.333 4.333 4.392 -0.059 RESID 22 (A): C 176.920 176.920 177.123 -0.203 RESID 22 (A): CA 52.350 52.350 51.607 0.743 RESID 22 (A): CB 19.190 19.190 20.014 -0.824 RESID 22 (A): H 8.235 8.235 7.399 0.836 RESID 23 (R): N 120.140 120.140 121.804 -1.664 RESID 23 (R): HA 4.343 4.343 4.271 0.072 RESID 23 (R): C 176.220 176.220 176.222 -0.002 RESID 23 (R): CA 57.000 57.000 57.233 -0.233 RESID 23 (R): CB 33.490 33.490 31.698 1.792 RESID 23 (R): H 9.271 9.271 9.147 0.124 RESID 24 (F): N 119.130 119.130 114.694 4.436 RESID 24 (F): HA 5.382 5.382 5.470 -0.088 RESID 24 (F): C 175.910 175.910 174.511 1.399 RESID 24 (F): CA 56.850 56.850 56.456 0.394 RESID 24 (F): CB 43.560 43.560 43.659 -0.099 RESID 24 (F): H 9.270 9.270 7.878 1.392 RESID 25 (C): N 116.300 116.300 118.941 -2.641 RESID 25 (C): HA 5.319 5.319 5.242 0.077 RESID 25 (C): C 172.990 172.990 174.221 -1.231 RESID 25 (C): CA 54.200 54.200 57.888 -3.688 RESID 25 (C): CB 39.740 39.740 28.816 10.924 RESID 25 (C): H 9.254 9.254 9.068 0.186 RESID 26 (V): N 126.290 126.290 124.087 2.203 RESID 26 (V): HA 4.382 4.382 3.988 0.394 RESID 26 (V): C 174.520 174.520 174.749 -0.229 RESID 26 (V): CA 60.740 60.740 61.428 -0.688 RESID 26 (V): CB 32.380 32.380 31.743 0.637 RESID 26 (V): H 9.512 9.512 8.926 0.586 RESID 27 (Y): N 123.620 123.620 126.948 -3.328 RESID 27 (Y): HA 5.144 5.144 5.536 -0.392 RESID 27 (Y): C 175.400 175.400 175.319 0.081 RESID 27 (Y): CA 57.100 57.100 55.734 1.366 RESID 27 (Y): CB 40.860 40.860 40.644 0.216 RESID 27 (Y): H 8.240 8.240 8.606 -0.366 RESID 28 (Y): N 119.740 119.740 119.726 0.014 RESID 28 (Y): HA 5.273 5.273 5.311 -0.038 RESID 28 (Y): C 174.590 174.590 174.845 -0.255 RESID 28 (Y): CA 56.900 56.900 56.136 0.764 RESID 28 (Y): CB 44.090 44.090 42.321 1.769 RESID 28 (Y): H 9.448 9.448 9.186 0.262 RESID 29 (D): N 118.650 118.650 122.994 -4.344 RESID 29 (D): HA 5.255 5.255 5.093 0.162 RESID 29 (D): C 177.670 177.670 175.998 1.672 RESID 29 (D): CA 52.800 52.800 53.534 -0.734 RESID 29 (D): CB 41.350 41.350 41.337 0.013 RESID 29 (D): H 8.995 8.995 9.090 -0.095 RESID 30 (G): N 114.740 114.740 116.126 -1.386 RESID 30 (G): C 173.320 173.320 173.047 0.273 RESID 30 (G): CA 44.110 44.110 45.196 -1.086 RESID 30 (G): H 9.046 9.046 8.884 0.162 RESID 31 (H): N 113.880 113.880 116.753 -2.873 RESID 31 (H): HA 4.493 4.493 4.579 -0.086 RESID 31 (H): C 175.230 175.230 174.527 0.703 RESID 31 (H): CA 55.980 55.980 55.730 0.250 RESID 31 (H): CB 30.630 30.630 29.898 0.732 RESID 31 (H): H 8.306 8.306 8.370 -0.064 RESID 32 (L): N 124.060 124.060 123.395 0.665 RESID 32 (L): HA 4.824 4.824 4.603 0.221 RESID 32 (L): C 176.030 176.030 175.985 0.045 RESID 32 (L): CA 52.080 52.080 50.515 1.565 RESID 32 (L): CB 41.540 41.540 43.228 -1.688 RESID 32 (L): H 8.477 8.477 7.469 1.008 RESID 33 (P): HA 3.753 3.753 4.148 -0.395 RESID 33 (P): C 177.880 177.880 177.602 0.278 RESID 33 (P): CA 65.500 65.500 64.861 0.639 RESID 33 (P): CB 31.770 31.770 31.771 -0.001 RESID 34 (A): N 115.220 115.220 117.494 -2.274 RESID 34 (A): HA 4.193 4.193 4.435 -0.242 RESID 34 (A): C 179.120 179.120 178.408 0.712 RESID 34 (A): CA 54.610 54.610 53.499 1.111 RESID 34 (A): CB 19.430 19.430 19.131 0.299 RESID 34 (A): H 8.193 8.193 7.989 0.204 RESID 35 (T): N 102.120 102.120 112.675 -10.555 RESID 35 (T): HA 4.597 4.597 4.358 0.239 RESID 35 (T): C 175.610 175.610 173.815 1.795 RESID 35 (T): CA 60.400 60.400 61.018 -0.618 RESID 35 (T): CB 70.550 70.550 69.169 1.381 RESID 35 (T): H 7.187 7.187 7.728 -0.541 RESID 36 (R): N 122.520 122.520 121.843 0.677 RESID 36 (R): HA 4.763 4.763 4.565 0.198 RESID 36 (R): C 175.220 175.220 175.549 -0.329 RESID 36 (R): CA 56.090 56.090 54.587 1.503 RESID 36 (R): CB 29.880 29.880 29.774 0.106 RESID 36 (R): H 7.918 7.918 7.570 0.348 RESID 37 (V): N 122.110 122.110 125.506 -3.396 RESID 37 (V): HA 4.341 4.341 4.196 0.145 RESID 37 (V): C 175.690 175.690 175.373 0.317 RESID 37 (V): CA 61.330 61.330 61.605 -0.275 RESID 37 (V): CB 35.050 35.050 32.606 2.444 RESID 37 (V): H 8.603 8.603 8.802 -0.199 RESID 38 (L): N 130.470 130.470 130.501 -0.031 RESID 38 (L): HA 3.769 3.769 4.264 -0.495 RESID 38 (L): C 176.510 176.510 175.932 0.578 RESID 38 (L): CA 57.370 57.370 56.515 0.855 RESID 38 (L): CB 41.820 41.820 41.389 0.431 RESID 38 (L): H 8.708 8.708 8.846 -0.138 RESID 39 (L): N 126.440 126.440 129.180 -2.740 RESID 39 (L): HA 4.627 4.627 4.376 0.251 RESID 39 (L): C 176.800 176.800 177.361 -0.561 RESID 39 (L): CA 55.730 55.730 56.188 -0.458 RESID 39 (L): CB 42.330 42.330 42.963 -0.633 RESID 39 (L): H 9.254 9.254 9.104 0.150 RESID 40 (M): N 114.550 114.550 111.326 3.224 RESID 40 (M): HA 4.471 4.471 4.665 -0.194 RESID 40 (M): C 173.750 173.750 173.594 0.156 RESID 40 (M): CA 56.040 56.040 54.857 1.183 RESID 40 (M): CB 36.880 36.880 35.057 1.823 RESID 40 (M): H 7.054 7.054 7.534 -0.480 RESID 41 (Y): N 123.270 123.270 119.506 3.764 RESID 41 (Y): HA 4.813 4.813 5.344 -0.531 RESID 41 (Y): C 175.680 175.680 176.099 -0.419 RESID 41 (Y): CA 57.940 57.940 57.128 0.812 RESID 41 (Y): CB 39.460 39.460 38.651 0.809 RESID 41 (Y): H 8.563 8.563 8.459 0.104 RESID 42 (V): N 123.930 123.930 124.536 -0.606 RESID 42 (V): HA 4.409 4.409 4.460 -0.051 RESID 42 (V): C 175.600 175.600 175.292 0.308 RESID 42 (V): CA 61.480 61.480 61.276 0.204 RESID 42 (V): CB 35.310 35.310 34.105 1.205 RESID 42 (V): H 9.442 9.442 9.061 0.381 RESID 43 (R): N 129.290 129.290 128.159 1.131 RESID 43 (R): HA 3.924 3.924 4.403 -0.479 RESID 43 (R): C 177.010 177.010 176.717 0.293 RESID 43 (R): CA 56.760 56.760 55.676 1.084 RESID 43 (R): CB 29.980 29.980 30.492 -0.512 RESID 43 (R): H 8.940 8.940 8.976 -0.036 RESID 44 (I): N 128.260 128.260 126.491 1.769 RESID 44 (I): HA 3.686 3.686 3.710 -0.024 RESID 44 (I): C 177.020 177.020 176.874 0.146 RESID 44 (I): CA 64.930 64.930 62.775 2.155 RESID 44 (I): CB 37.240 37.240 35.285 1.954 RESID 44 (I): H 8.345 8.345 8.305 0.040 RESID 45 (G): N 115.530 115.530 116.502 -0.972 RESID 45 (G): C 174.860 174.860 173.930 0.930 RESID 45 (G): CA 44.240 44.240 44.805 -0.565 RESID 45 (G): H 9.423 9.423 9.070 0.353 RESID 46 (T): N 111.410 111.410 113.398 -1.988 RESID 46 (T): HA 4.974 4.974 4.657 0.317 RESID 46 (T): C 172.310 172.310 173.773 -1.463 RESID 46 (T): CA 60.280 60.280 60.089 0.191 RESID 46 (T): CB 72.160 72.160 70.929 1.231 RESID 46 (T): H 7.925 7.925 7.927 -0.002 RESID 47 (T): N 109.430 109.430 112.741 -3.311 RESID 47 (T): HA 5.383 5.383 5.146 0.237 RESID 47 (T): C 174.560 174.560 173.990 0.570 RESID 47 (T): CA 59.240 59.240 60.433 -1.193 RESID 47 (T): CB 71.840 71.840 70.647 1.193 RESID 47 (T): H 7.784 7.784 8.264 -0.480 RESID 48 (A): N 122.630 122.630 126.337 -3.707 RESID 48 (A): HA 4.658 4.658 4.700 -0.042 RESID 48 (A): C 175.620 175.620 175.419 0.201 RESID 48 (A): CA 51.600 51.600 51.660 -0.060 RESID 48 (A): CB 24.410 24.410 22.038 2.372 RESID 48 (A): H 8.681 8.681 9.089 -0.408 RESID 49 (T): N 116.020 116.020 117.971 -1.951 RESID 49 (T): HA 4.914 4.914 4.851 0.063 RESID 49 (T): C 174.400 174.400 173.780 0.620 RESID 49 (T): CA 62.320 62.320 61.863 0.457 RESID 49 (T): CB 69.260 69.260 68.922 0.338 RESID 49 (T): H 8.347 8.347 8.447 -0.100 RESID 50 (I): N 126.050 126.050 128.818 -2.768 RESID 50 (I): HA 4.436 4.436 4.254 0.182 RESID 50 (I): C 175.080 175.080 175.389 -0.309 RESID 50 (I): CA 59.510 59.510 58.878 0.632 RESID 50 (I): CB 40.670 40.670 39.157 1.513 RESID 50 (I): H 9.199 9.199 9.101 0.098 RESID 51 (T): N 120.630 120.630 122.546 -1.916 RESID 51 (T): HA 5.312 5.312 5.491 -0.179 RESID 51 (T): C 174.250 174.250 173.249 1.001 RESID 51 (T): CA 61.030 61.030 61.328 -0.298 RESID 51 (T): CB 69.850 69.850 69.946 -0.096 RESID 51 (T): H 8.500 8.500 8.570 -0.070 RESID 52 (A): N 127.710 127.710 127.124 0.586 RESID 52 (A): HA 4.711 4.711 4.820 -0.109 RESID 52 (A): C 176.530 176.530 176.776 -0.246 RESID 52 (A): CA 51.980 51.980 51.507 0.473 RESID 52 (A): CB 22.720 22.720 22.324 0.396 RESID 52 (A): H 9.202 9.202 9.326 -0.124 RESID 53 (R): N 118.780 118.780 122.647 -3.867 RESID 53 (R): HA 3.856 3.856 3.973 -0.117 RESID 53 (R): C 177.070 177.070 176.240 0.830 RESID 53 (R): CA 57.030 57.030 57.537 -0.507 RESID 53 (R): CB 27.040 27.040 28.477 -1.437 RESID 53 (R): H 9.303 9.303 9.458 -0.155 RESID 54 (G): N 104.070 104.070 104.424 -0.354 RESID 54 (G): C 174.110 174.110 174.363 -0.253 RESID 54 (G): CA 45.360 45.360 45.031 0.329 RESID 54 (G): H 8.714 8.714 8.509 0.205 RESID 55 (H): N 119.170 119.170 120.960 -1.790 RESID 55 (H): HA 4.776 4.776 4.588 0.188 RESID 55 (H): C 172.310 172.310 173.613 -1.303 RESID 55 (H): CA 54.030 54.030 55.495 -1.465 RESID 55 (H): CB 32.100 32.100 31.380 0.720 RESID 55 (H): H 8.227 8.227 8.199 0.028 RESID 56 (E): N 119.640 119.640 122.111 -2.471 RESID 56 (E): HA 5.087 5.087 5.201 -0.114 RESID 56 (E): C 176.150 176.150 175.516 0.634 RESID 56 (E): CA 55.090 55.090 55.242 -0.152 RESID 56 (E): CB 31.780 31.780 31.040 0.740 RESID 56 (E): H 8.024 8.024 8.580 -0.556 RESID 57 (F): N 121.660 121.660 124.306 -2.646 RESID 57 (F): HA 4.774 4.774 4.759 0.015 RESID 57 (F): C 173.930 173.930 174.551 -0.621 RESID 57 (F): CA 56.470 56.470 56.654 -0.184 RESID 57 (F): CB 41.450 41.450 41.766 -0.315 RESID 57 (F): H 9.219 9.219 9.360 -0.141 RESID 58 (E): N 125.630 125.630 126.954 -1.324 RESID 58 (E): HA 5.224 5.224 4.843 0.381 RESID 58 (E): C 175.820 175.820 175.698 0.122 RESID 58 (E): CA 55.460 55.460 55.646 -0.186 RESID 58 (E): CB 29.950 29.950 30.298 -0.348 RESID 58 (E): H 8.597 8.597 8.991 -0.394 RESID 59 (V): N 120.690 120.690 120.775 -0.085 RESID 59 (V): HA 5.415 5.415 4.546 0.869 RESID 59 (V): C 174.790 174.790 173.608 1.182 RESID 59 (V): CA 58.550 58.550 59.579 -1.029 RESID 59 (V): CB 34.150 34.150 35.151 -1.001 RESID 59 (V): H 8.809 8.809 8.950 -0.141 RESID 60 (E): N 118.570 118.570 122.511 -3.941 RESID 60 (E): HA 4.617 4.617 4.927 -0.310 RESID 60 (E): C 176.050 176.050 175.476 0.574 RESID 60 (E): CA 54.180 54.180 54.045 0.135 RESID 60 (E): CB 32.050 32.050 33.538 -1.488 RESID 60 (E): H 8.024 8.024 8.643 -0.619 RESID 61 (A): N 132.630 132.630 131.896 0.734 RESID 61 (A): HA 4.699 4.699 4.508 0.191 RESID 61 (A): C 176.260 176.260 177.529 -1.269 RESID 61 (A): CA 50.520 50.520 51.942 -1.422 RESID 61 (A): CB 17.710 17.710 18.737 -1.027 RESID 61 (A): H 8.230 8.230 8.979 -0.749 RESID 62 (K): N 126.080 126.080 123.770 2.310 RESID 62 (K): HA 3.998 3.998 4.209 -0.211 RESID 62 (K): C 177.030 177.030 176.992 0.038 RESID 62 (K): CA 59.590 59.590 58.313 1.277 RESID 62 (K): CB 34.540 34.540 32.936 1.604 RESID 62 (K): H 9.070 9.070 8.262 0.808 RESID 63 (D): N 110.550 110.550 117.443 -6.893 RESID 63 (D): HA 4.386 4.386 4.899 -0.513 RESID 63 (D): C 175.810 175.810 176.078 -0.268 RESID 63 (D): CA 53.150 53.150 52.589 0.561 RESID 63 (D): CB 41.250 41.250 43.627 -2.377 RESID 63 (D): H 7.507 7.507 7.562 -0.055 RESID 64 (Q): N 112.740 112.740 122.159 -9.419 RESID 64 (Q): HA 4.100 4.100 4.153 -0.053 RESID 64 (Q): C 175.950 175.950 175.973 -0.023 RESID 64 (Q): CA 57.690 57.690 57.201 0.489 RESID 64 (Q): CB 27.840 27.840 27.887 -0.047 RESID 64 (Q): H 8.410 8.410 8.816 -0.406 RESID 65 (N): N 117.790 117.790 117.180 0.610 RESID 65 (N): HA 4.579 4.579 4.756 -0.177 RESID 65 (N): C 177.250 177.250 174.690 2.560 RESID 65 (N): CA 55.120 55.120 52.761 2.359 RESID 65 (N): CB 37.910 37.910 40.064 -2.154 RESID 65 (N): H 8.747 8.747 8.112 0.635 RESID 66 (C): N 112.640 112.640 116.372 -3.732 RESID 66 (C): HA 4.425 4.425 4.159 0.266 RESID 66 (C): C 174.970 174.970 174.055 0.915 RESID 66 (C): CA 55.130 55.130 59.045 -3.916 RESID 66 (C): CB 36.160 36.160 24.504 11.656 RESID 66 (C): H 8.527 8.527 7.896 0.631 RESID 67 (K): N 116.240 116.240 122.499 -6.259 RESID 67 (K): HA 4.177 4.177 4.497 -0.320 RESID 67 (K): C 178.480 178.480 175.146 3.334 RESID 67 (K): CA 56.860 56.860 54.507 2.353 RESID 67 (K): CB 32.120 32.120 32.148 -0.028 RESID 67 (K): H 8.014 8.014 7.866 0.148 RESID 68 (V): N 126.980 126.980 126.993 -0.013 RESID 68 (V): HA 3.675 3.675 4.683 -1.008 RESID 68 (V): C 174.460 174.460 174.093 0.367 RESID 68 (V): CA 64.750 64.750 60.947 3.803 RESID 68 (V): CB 30.160 30.160 32.416 -2.256 RESID 68 (V): H 8.967 8.967 8.187 0.780 RESID 69 (I): N 132.540 132.540 129.257 3.283 RESID 69 (I): HA 4.179 4.179 4.647 -0.468 RESID 69 (I): C 175.060 175.060 175.337 -0.277 RESID 69 (I): CA 60.560 60.560 59.596 0.964 RESID 69 (I): CB 41.490 41.490 40.998 0.492 RESID 69 (I): H 8.689 8.689 7.861 0.828 RESID 70 (L): N 125.290 125.290 125.148 0.142 RESID 70 (L): HA 5.298 5.298 4.592 0.706 RESID 70 (L): C 180.800 180.800 179.102 1.698 RESID 70 (L): CA 53.190 53.190 55.341 -2.151 RESID 70 (L): CB 41.150 41.150 42.203 -1.053 RESID 70 (L): H 8.829 8.829 9.210 -0.381 RESID 71 (T): N 115.510 115.510 112.920 2.590 RESID 71 (T): HA 4.094 4.094 4.253 -0.159 RESID 71 (T): C 176.240 176.240 175.805 0.435 RESID 71 (T): CA 63.950 63.950 64.828 -0.878 RESID 71 (T): CB 68.280 68.280 68.722 -0.441 RESID 71 (T): H 8.546 8.546 8.441 0.105 RESID 72 (N): N 117.010 117.010 118.643 -1.633 RESID 72 (N): HA 4.564 4.564 4.725 -0.161 RESID 72 (N): C 177.340 177.340 176.068 1.272 RESID 72 (N): CA 52.710 52.710 53.710 -1.000 RESID 72 (N): CB 37.220 37.220 38.778 -1.558 RESID 72 (N): H 8.162 8.162 8.296 -0.134 RESID 73 (G): N 106.660 106.660 106.911 -0.251 RESID 73 (G): C 175.020 175.020 173.647 1.373 RESID 73 (G): CA 45.700 45.700 45.423 0.277 RESID 73 (G): H 7.985 7.985 7.849 0.136 RESID 74 (K): N 120.730 120.730 119.556 1.174 RESID 74 (K): HA 4.298 4.298 4.605 -0.307 RESID 74 (K): C 175.720 175.720 175.788 -0.068 RESID 74 (K): CA 55.730 55.730 54.411 1.319 RESID 74 (K): CB 32.490 32.490 33.472 -0.982 RESID 74 (K): H 7.820 7.820 8.007 -0.187 RESID 75 (Q): N 119.590 119.590 120.732 -1.142 RESID 75 (Q): HA 4.156 4.156 4.415 -0.259 RESID 75 (Q): C 176.490 176.490 176.054 0.436 RESID 75 (Q): CA 55.580 55.580 55.716 -0.136 RESID 75 (Q): CB 29.020 29.020 29.959 -0.939 RESID 75 (Q): H 8.273 8.273 8.601 -0.328 RESID 76 (A): N 129.340 129.340 126.360 2.980 RESID 76 (A): HA 4.166 4.166 4.305 -0.139 RESID 76 (A): C 174.920 174.920 175.872 -0.952 RESID 76 (A): CA 50.080 50.080 50.477 -0.397 RESID 76 (A): CB 17.880 17.880 18.126 -0.246 RESID 76 (A): H 8.698 8.698 8.020 0.678 RESID 77 (P): HA 4.237 4.237 4.365 -0.128 RESID 77 (P): C 178.170 178.170 176.683 1.487 RESID 77 (P): CA 62.170 62.170 61.963 0.207 RESID 77 (P): CB 31.470 31.470 31.863 -0.393 RESID 78 (D): N 121.040 121.040 120.244 0.796 RESID 78 (D): HA 4.217 4.217 4.227 -0.010 RESID 78 (D): C 176.610 176.610 176.812 -0.202 RESID 78 (D): CA 56.500 56.500 57.122 -0.622 RESID 78 (D): CB 40.530 40.530 40.547 -0.018 RESID 78 (D): H 8.607 8.607 8.536 0.071 RESID 79 (W): N 114.440 114.440 114.551 -0.111 RESID 79 (W): HA 4.492 4.492 4.657 -0.165 RESID 79 (W): C 175.280 175.280 175.609 -0.329 RESID 79 (W): CA 54.630 54.630 56.013 -1.383 RESID 79 (W): CB 29.140 29.140 29.261 -0.121 RESID 79 (W): H 6.768 6.768 7.581 -0.813 RESID 80 (L): N 123.450 123.450 123.881 -0.431 RESID 80 (L): HA 4.761 4.761 4.749 0.012 RESID 80 (L): C 174.270 174.270 175.521 -1.251 RESID 80 (L): CA 54.850 54.850 53.630 1.220 RESID 80 (L): CB 41.890 41.890 41.277 0.613 RESID 80 (L): H 6.577 6.577 6.826 -0.249 RESID 81 (A): N 130.910 130.910 130.469 0.441 RESID 81 (A): HA 4.667 4.667 4.697 -0.030 RESID 81 (A): C 175.210 175.210 175.456 -0.246 RESID 81 (A): CA 50.310 50.310 50.886 -0.576 RESID 81 (A): CB 23.270 23.270 21.744 1.526 RESID 81 (A): H 9.037 9.037 8.889 0.148 RESID 82 (A): N 119.120 119.120 126.212 -7.092 RESID 82 (A): HA 5.677 5.677 5.037 0.640 RESID 82 (A): C 177.280 177.280 176.293 0.987 RESID 82 (A): CA 51.010 51.010 50.252 0.758 RESID 82 (A): CB 22.240 22.240 21.378 0.862 RESID 82 (A): H 8.159 8.159 8.455 -0.296 RESID 83 (E): N 116.910 116.910 122.767 -5.857 RESID 83 (E): HA 4.938 4.938 4.886 0.052 RESID 83 (E): C 172.560 172.560 174.488 -1.928 RESID 83 (E): CA 53.010 53.010 52.667 0.342 RESID 83 (E): CB 32.470 32.470 32.708 -0.238 RESID 83 (E): H 8.614 8.614 8.449 0.165 RESID 84 (P): HA 5.513 5.513 4.593 0.920 RESID 84 (P): C 177.340 177.340 175.922 1.418 RESID 84 (P): CA 62.930 62.930 63.291 -0.361 RESID 84 (P): CB 32.420 32.420 31.918 0.502 N HA C CA CB H RESID 9 (R): -1.181 -0.148 1.510 0.874 0.133 0.491 RESID 10 (E): -1.072 -0.252 0.679 1.134 -1.164 0.122 RESID 11 (N): -3.785 0.002 1.631 0.185 0.061 -0.252 RESID 12 (L): -3.448 -0.058 1.526 1.275 1.650 -0.199 RESID 13 (Y): -7.537 0.382 0.539 1.321 2.070 -0.797 RESID 14 (F): 3.127 0.467 0.256 -2.986 2.423 0.102 RESID 15 (Q): -0.747 -0.044 0.000 -0.548 1.179 -0.023 RESID 16 (G): -6.070 ----- 0.436 0.460 ----- -0.409 RESID 17 (H): -0.551 -0.880 0.772 0.742 -3.382 0.108 RESID 18 (M): 0.375 0.008 -0.439 -0.283 -0.217 0.488 RESID 19 (A): -4.366 -0.303 0.261 0.447 1.393 -0.503 RESID 20 (A): 3.756 0.234 -0.378 -1.949 1.037 0.349 RESID 21 (P): ----- 0.167 -0.285 -8.124 0.543 ----- RESID 22 (A): 3.190 -0.059 -0.203 0.743 -0.824 0.836 RESID 23 (R): -1.664 0.072 -0.002 -0.233 1.792 0.124 RESID 24 (F): 4.436 -0.088 1.399 0.394 -0.099 1.392 RESID 25 (C): -2.641 0.077 -1.231 -3.688 10.924 0.186 RESID 26 (V): 2.203 0.394 -0.229 -0.688 0.637 0.586 RESID 27 (Y): -3.328 -0.392 0.081 1.366 0.216 -0.366 RESID 28 (Y): 0.014 -0.038 -0.255 0.764 1.769 0.262 RESID 29 (D): -4.344 0.162 1.672 -0.734 0.013 -0.095 RESID 30 (G): -1.386 ----- 0.273 -1.086 ----- 0.162 RESID 31 (H): -2.873 -0.086 0.703 0.250 0.732 -0.064 RESID 32 (L): 0.665 0.221 0.045 1.565 -1.688 1.008 RESID 33 (P): ----- -0.395 0.278 0.639 -0.001 ----- RESID 34 (A): -2.274 -0.242 0.712 1.111 0.299 0.204 RESID 35 (T): -10.555 0.239 1.795 -0.618 1.381 -0.541 RESID 36 (R): 0.677 0.198 -0.329 1.503 0.106 0.348 RESID 37 (V): -3.396 0.145 0.317 -0.275 2.444 -0.199 RESID 38 (L): -0.031 -0.495 0.578 0.855 0.431 -0.138 RESID 39 (L): -2.740 0.251 -0.561 -0.458 -0.633 0.150 RESID 40 (M): 3.224 -0.194 0.156 1.183 1.823 -0.480 RESID 41 (Y): 3.764 -0.531 -0.419 0.812 0.809 0.104 RESID 42 (V): -0.606 -0.051 0.308 0.204 1.205 0.381 RESID 43 (R): 1.131 -0.479 0.293 1.084 -0.512 -0.036 RESID 44 (I): 1.769 -0.024 0.146 2.155 1.954 0.040 RESID 45 (G): -0.972 ----- 0.930 -0.565 ----- 0.353 RESID 46 (T): -1.988 0.317 -1.463 0.191 1.231 -0.002 RESID 47 (T): -3.311 0.237 0.570 -1.193 1.193 -0.480 RESID 48 (A): -3.707 -0.042 0.201 -0.060 2.372 -0.408 RESID 49 (T): -1.951 0.063 0.620 0.457 0.338 -0.100 RESID 50 (I): -2.768 0.182 -0.309 0.632 1.513 0.098 RESID 51 (T): -1.916 -0.179 1.001 -0.298 -0.096 -0.070 RESID 52 (A): 0.586 -0.109 -0.246 0.473 0.396 -0.124 RESID 53 (R): -3.867 -0.117 0.830 -0.507 -1.437 -0.155 RESID 54 (G): -0.354 ----- -0.253 0.329 ----- 0.205 RESID 55 (H): -1.790 0.188 -1.303 -1.465 0.720 0.028 RESID 56 (E): -2.471 -0.114 0.634 -0.152 0.740 -0.556 RESID 57 (F): -2.646 0.015 -0.621 -0.184 -0.315 -0.141 RESID 58 (E): -1.324 0.381 0.122 -0.186 -0.348 -0.394 RESID 59 (V): -0.085 0.869 1.182 -1.029 -1.001 -0.141 RESID 60 (E): -3.941 -0.310 0.574 0.135 -1.488 -0.619 RESID 61 (A): 0.734 0.191 -1.269 -1.422 -1.027 -0.749 RESID 62 (K): 2.310 -0.211 0.038 1.277 1.604 0.808 RESID 63 (D): -6.893 -0.513 -0.268 0.561 -2.377 -0.055 RESID 64 (Q): -9.419 -0.053 -0.023 0.489 -0.047 -0.406 RESID 65 (N): 0.610 -0.177 2.560 2.359 -2.154 0.635 RESID 66 (C): -3.732 0.266 0.915 -3.916 11.656 0.631 RESID 67 (K): -6.259 -0.320 3.334 2.353 -0.028 0.148 RESID 68 (V): -0.013 -1.008 0.367 3.803 -2.256 0.780 RESID 69 (I): 3.283 -0.468 -0.277 0.964 0.492 0.828 RESID 70 (L): 0.142 0.706 1.698 -2.151 -1.053 -0.381 RESID 71 (T): 2.590 -0.159 0.435 -0.878 -0.441 0.105 RESID 72 (N): -1.633 -0.161 1.272 -1.000 -1.558 -0.134 RESID 73 (G): -0.251 ----- 1.373 0.277 ----- 0.136 RESID 74 (K): 1.174 -0.307 -0.068 1.319 -0.982 -0.187 RESID 75 (Q): -1.142 -0.259 0.436 -0.136 -0.939 -0.328 RESID 76 (A): 2.980 -0.139 -0.952 -0.397 -0.246 0.678 RESID 77 (P): ----- -0.128 1.487 0.207 -0.393 ----- RESID 78 (D): 0.796 -0.010 -0.202 -0.622 -0.018 0.071 RESID 79 (W): -0.111 -0.165 -0.329 -1.383 -0.121 -0.813 RESID 80 (L): -0.431 0.012 -1.251 1.220 0.613 -0.249 RESID 81 (A): 0.441 -0.030 -0.246 -0.576 1.526 0.148 RESID 82 (A): -7.092 0.640 0.987 0.758 0.862 -0.296 RESID 83 (E): -5.857 0.052 -1.928 0.342 -0.238 0.165 RESID 84 (P): ----- 0.920 1.418 -0.361 0.502 ----- DATA CS_STAT_INFO N RMS: 3.363 ppm Count: 73 Average Difference: 1.342 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 82 Average Difference: -0.014 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 77 Average Difference: -0.322 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 1.556 ppm Count: 77 Average Difference: 0.004 +/- 1.566 ppm DATA CS_STAT_INFO CB RMS: 2.255 ppm Count: 71 Average Difference: -0.503 +/- 2.214 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 73 Average Difference: -0.028 +/- 0.437 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 113.998 -3.278 RESID 8 (G): C 174.650 174.650 173.675 0.975 RESID 8 (G): CA 45.470 45.470 45.955 -0.485 RESID 8 (G): H 8.462 8.462 8.508 -0.046 RESID 9 (R): N 120.430 120.430 124.485 -4.055 RESID 9 (R): HA 4.318 4.318 4.563 -0.245 RESID 9 (R): C 176.790 176.790 175.333 1.457 RESID 9 (R): CA 56.340 56.340 55.611 0.729 RESID 9 (R): CB 30.530 30.530 28.689 1.841 RESID 9 (R): H 8.206 8.206 8.381 -0.175 RESID 10 (E): N 121.220 121.220 123.575 -2.355 RESID 10 (E): HA 4.210 4.210 4.436 -0.227 RESID 10 (E): C 176.600 176.600 174.755 1.845 RESID 10 (E): CA 57.270 57.270 56.699 0.571 RESID 10 (E): CB 29.780 29.780 31.133 -1.353 RESID 10 (E): H 8.562 8.562 8.055 0.507 RESID 11 (N): N 118.900 118.900 124.294 -5.394 RESID 11 (N): HA 4.670 4.670 4.824 -0.154 RESID 11 (N): C 175.420 175.420 174.131 1.289 RESID 11 (N): CA 53.450 53.450 52.561 0.889 RESID 11 (N): CB 38.710 38.710 38.744 -0.034 RESID 11 (N): H 8.337 8.337 8.418 -0.081 RESID 12 (L): N 121.830 121.830 125.837 -4.007 RESID 12 (L): HA 4.192 4.192 3.970 0.222 RESID 12 (L): C 177.290 177.290 175.815 1.475 RESID 12 (L): CA 55.630 55.630 55.183 0.447 RESID 12 (L): CB 42.260 42.260 41.829 0.431 RESID 12 (L): H 7.988 7.988 7.987 0.001 RESID 13 (Y): N 119.550 119.550 125.505 -5.955 RESID 13 (Y): HA 4.498 4.498 4.304 0.194 RESID 13 (Y): C 175.950 175.950 175.923 0.027 RESID 13 (Y): CA 57.930 57.930 58.052 -0.122 RESID 13 (Y): CB 38.590 38.590 39.256 -0.666 RESID 13 (Y): H 7.966 7.966 7.940 0.026 RESID 14 (F): N 121.130 121.130 123.865 -2.735 RESID 14 (F): HA 4.524 4.524 4.815 -0.291 RESID 14 (F): C 175.820 175.820 175.088 0.732 RESID 14 (F): CA 57.950 57.950 57.313 0.637 RESID 14 (F): CB 39.510 39.510 39.243 0.267 RESID 14 (F): H 8.006 8.006 8.539 -0.533 RESID 15 (Q): N 121.840 121.840 124.321 -2.481 RESID 15 (Q): HA 4.185 4.185 4.449 -0.264 RESID 15 (Q): C 176.420 176.420 175.444 0.976 RESID 15 (Q): CA 56.180 56.180 55.747 0.433 RESID 15 (Q): CB 29.110 29.110 29.948 -0.838 RESID 15 (Q): H 8.217 8.217 8.661 -0.444 RESID 16 (G): N 108.430 108.430 115.155 -6.725 RESID 16 (G): C 174.140 174.140 173.433 0.707 RESID 16 (G): CA 45.310 45.310 45.376 -0.066 RESID 16 (G): H 7.907 7.907 8.739 -0.832 RESID 17 (H): N 117.990 117.990 116.588 1.402 RESID 17 (H): HA 3.877 3.877 4.888 -1.011 RESID 17 (H): C 174.610 174.610 173.667 0.943 RESID 17 (H): CA 55.430 55.430 55.108 0.322 RESID 17 (H): CB 29.280 29.280 30.773 -1.493 RESID 17 (H): H 8.250 8.250 7.781 0.469 RESID 18 (M): N 121.430 121.430 120.363 1.067 RESID 18 (M): HA 4.395 4.395 4.728 -0.333 RESID 18 (M): C 175.750 175.750 175.692 0.058 RESID 18 (M): CA 55.660 55.660 55.030 0.630 RESID 18 (M): CB 32.740 32.740 34.405 -1.665 RESID 18 (M): H 8.320 8.320 8.555 -0.235 RESID 19 (A): N 125.550 125.550 128.213 -2.663 RESID 19 (A): HA 4.272 4.272 4.564 -0.292 RESID 19 (A): C 176.950 176.950 176.401 0.549 RESID 19 (A): CA 52.260 52.260 51.052 1.208 RESID 19 (A): CB 19.130 19.130 17.408 1.722 RESID 19 (A): H 8.262 8.262 8.906 -0.644 RESID 20 (A): N 124.430 124.430 121.867 2.563 RESID 20 (A): HA 4.536 4.536 4.206 0.330 RESID 20 (A): C 175.390 175.390 174.839 0.551 RESID 20 (A): CA 50.100 50.100 51.739 -1.639 RESID 20 (A): CB 18.420 18.420 17.956 0.464 RESID 20 (A): H 8.083 8.083 7.389 0.694 RESID 21 (P): HA 4.450 4.450 4.499 -0.049 RESID 21 (P): C 175.770 175.770 175.687 0.083 RESID 21 (P): CA 55.520 55.520 62.775 -7.255 RESID 21 (P): CB 32.960 32.960 30.341 2.619 RESID 22 (A): N 124.420 124.420 128.002 -3.582 RESID 22 (A): HA 4.333 4.333 4.242 0.091 RESID 22 (A): C 176.920 176.920 176.942 -0.022 RESID 22 (A): CA 52.350 52.350 52.219 0.131 RESID 22 (A): CB 19.190 19.190 20.545 -1.355 RESID 22 (A): H 8.235 8.235 7.836 0.399 RESID 23 (R): N 120.140 120.140 119.075 1.065 RESID 23 (R): HA 4.343 4.343 4.389 -0.046 RESID 23 (R): C 176.220 176.220 174.735 1.485 RESID 23 (R): CA 57.000 57.000 56.053 0.946 RESID 23 (R): CB 33.490 33.490 31.436 2.054 RESID 23 (R): H 9.271 9.271 8.730 0.541 RESID 24 (F): N 119.130 119.130 117.507 1.623 RESID 24 (F): HA 5.382 5.382 5.593 -0.211 RESID 24 (F): C 175.910 175.910 174.636 1.274 RESID 24 (F): CA 56.850 56.850 56.753 0.097 RESID 24 (F): CB 43.560 43.560 43.732 -0.172 RESID 24 (F): H 9.270 9.270 7.962 1.308 RESID 25 (C): N 116.300 116.300 119.029 -2.729 RESID 25 (C): HA 5.319 5.319 5.608 -0.289 RESID 25 (C): C 172.990 172.990 173.789 -0.799 RESID 25 (C): CA 54.200 54.200 57.850 -3.650 RESID 25 (C): CB 39.740 39.740 30.849 8.890 RESID 25 (C): H 9.254 9.254 9.303 -0.049 RESID 26 (V): N 126.290 126.290 119.682 6.608 RESID 26 (V): HA 4.382 4.382 4.764 -0.382 RESID 26 (V): C 174.520 174.520 174.489 0.031 RESID 26 (V): CA 60.740 60.740 59.937 0.803 RESID 26 (V): CB 32.380 32.380 32.024 0.356 RESID 26 (V): H 9.512 9.512 9.119 0.393 RESID 27 (Y): N 123.620 123.620 126.809 -3.189 RESID 27 (Y): HA 5.144 5.144 5.571 -0.427 RESID 27 (Y): C 175.400 175.400 175.361 0.039 RESID 27 (Y): CA 57.100 57.100 56.286 0.814 RESID 27 (Y): CB 40.860 40.860 40.951 -0.091 RESID 27 (Y): H 8.240 8.240 8.727 -0.487 RESID 28 (Y): N 119.740 119.740 119.957 -0.217 RESID 28 (Y): HA 5.273 5.273 5.328 -0.055 RESID 28 (Y): C 174.590 174.590 175.042 -0.452 RESID 28 (Y): CA 56.900 56.900 56.251 0.649 RESID 28 (Y): CB 44.090 44.090 42.410 1.681 RESID 28 (Y): H 9.448 9.448 9.405 0.043 RESID 29 (D): N 118.650 118.650 123.032 -4.382 RESID 29 (D): HA 5.255 5.255 5.043 0.212 RESID 29 (D): C 177.670 177.670 176.089 1.581 RESID 29 (D): CA 52.800 52.800 54.514 -1.714 RESID 29 (D): CB 41.350 41.350 41.694 -0.344 RESID 29 (D): H 8.995 8.995 9.036 -0.041 RESID 30 (G): N 114.740 114.740 114.433 0.307 RESID 30 (G): C 173.320 173.320 172.577 0.743 RESID 30 (G): CA 44.110 44.110 45.062 -0.952 RESID 30 (G): H 9.046 9.046 8.797 0.249 RESID 31 (H): N 113.880 113.880 116.451 -2.571 RESID 31 (H): HA 4.493 4.493 4.610 -0.117 RESID 31 (H): C 175.230 175.230 174.226 1.004 RESID 31 (H): CA 55.980 55.980 55.450 0.530 RESID 31 (H): CB 30.630 30.630 30.073 0.557 RESID 31 (H): H 8.306 8.306 8.533 -0.227 RESID 32 (L): N 124.060 124.060 122.662 1.398 RESID 32 (L): HA 4.824 4.824 4.482 0.342 RESID 32 (L): C 176.030 176.030 175.654 0.376 RESID 32 (L): CA 52.080 52.080 50.709 1.371 RESID 32 (L): CB 41.540 41.540 42.882 -1.342 RESID 32 (L): H 8.477 8.477 7.565 0.912 RESID 33 (P): HA 3.753 3.753 4.018 -0.265 RESID 33 (P): C 177.880 177.880 177.790 0.090 RESID 33 (P): CA 65.500 65.500 65.321 0.179 RESID 33 (P): CB 31.770 31.770 31.803 -0.033 RESID 34 (A): N 115.220 115.220 118.701 -3.481 RESID 34 (A): HA 4.193 4.193 4.223 -0.030 RESID 34 (A): C 179.120 179.120 178.999 0.121 RESID 34 (A): CA 54.610 54.610 53.915 0.695 RESID 34 (A): CB 19.430 19.430 18.406 1.024 RESID 34 (A): H 8.193 8.193 7.707 0.486 RESID 35 (T): N 102.120 102.120 113.320 -11.200 RESID 35 (T): HA 4.597 4.597 4.273 0.324 RESID 35 (T): C 175.610 175.610 174.668 0.942 RESID 35 (T): CA 60.400 60.400 62.294 -1.894 RESID 35 (T): CB 70.550 70.550 68.639 1.911 RESID 35 (T): H 7.187 7.187 7.812 -0.625 RESID 36 (R): N 122.520 122.520 121.000 1.520 RESID 36 (R): HA 4.763 4.763 4.589 0.174 RESID 36 (R): C 175.220 175.220 175.912 -0.692 RESID 36 (R): CA 56.090 56.090 55.380 0.710 RESID 36 (R): CB 29.880 29.880 31.268 -1.388 RESID 36 (R): H 7.918 7.918 7.465 0.453 RESID 37 (V): N 122.110 122.110 123.373 -1.263 RESID 37 (V): HA 4.341 4.341 4.450 -0.109 RESID 37 (V): C 175.690 175.690 174.907 0.783 RESID 37 (V): CA 61.330 61.330 60.272 1.058 RESID 37 (V): CB 35.050 35.050 33.374 1.676 RESID 37 (V): H 8.603 8.603 8.818 -0.215 RESID 38 (L): N 130.470 130.470 130.309 0.161 RESID 38 (L): HA 3.769 3.769 4.006 -0.237 RESID 38 (L): C 176.510 176.510 176.286 0.224 RESID 38 (L): CA 57.370 57.370 55.823 1.547 RESID 38 (L): CB 41.820 41.820 41.122 0.698 RESID 38 (L): H 8.708 8.708 8.883 -0.175 RESID 39 (L): N 126.440 126.440 129.510 -3.070 RESID 39 (L): HA 4.627 4.627 4.261 0.366 RESID 39 (L): C 176.800 176.800 177.285 -0.485 RESID 39 (L): CA 55.730 55.730 56.452 -0.722 RESID 39 (L): CB 42.330 42.330 42.807 -0.477 RESID 39 (L): H 9.254 9.254 9.061 0.193 RESID 40 (M): N 114.550 114.550 111.201 3.349 RESID 40 (M): HA 4.471 4.471 4.593 -0.122 RESID 40 (M): C 173.750 173.750 173.667 0.083 RESID 40 (M): CA 56.040 56.040 54.615 1.425 RESID 40 (M): CB 36.880 36.880 35.150 1.730 RESID 40 (M): H 7.054 7.054 7.482 -0.428 RESID 41 (Y): N 123.270 123.270 118.537 4.733 RESID 41 (Y): HA 4.813 4.813 5.606 -0.793 RESID 41 (Y): C 175.680 175.680 176.513 -0.833 RESID 41 (Y): CA 57.940 57.940 57.370 0.570 RESID 41 (Y): CB 39.460 39.460 39.894 -0.434 RESID 41 (Y): H 8.563 8.563 8.372 0.191 RESID 42 (V): N 123.930 123.930 121.807 2.123 RESID 42 (V): HA 4.409 4.409 4.482 -0.073 RESID 42 (V): C 175.600 175.600 174.781 0.819 RESID 42 (V): CA 61.480 61.480 61.019 0.461 RESID 42 (V): CB 35.310 35.310 35.351 -0.041 RESID 42 (V): H 9.442 9.442 9.369 0.073 RESID 43 (R): N 129.290 129.290 128.259 1.031 RESID 43 (R): HA 3.924 3.924 4.017 -0.093 RESID 43 (R): C 177.010 177.010 176.079 0.931 RESID 43 (R): CA 56.760 56.760 55.506 1.254 RESID 43 (R): CB 29.980 29.980 29.970 0.011 RESID 43 (R): H 8.940 8.940 8.917 0.023 RESID 44 (I): N 128.260 128.260 127.133 1.127 RESID 44 (I): HA 3.686 3.686 3.792 -0.106 RESID 44 (I): C 177.020 177.020 176.109 0.911 RESID 44 (I): CA 64.930 64.930 62.947 1.983 RESID 44 (I): CB 37.240 37.240 37.008 0.232 RESID 44 (I): H 8.345 8.345 8.333 0.012 RESID 45 (G): N 115.530 115.530 114.887 0.643 RESID 45 (G): C 174.860 174.860 173.542 1.318 RESID 45 (G): CA 44.240 44.240 44.638 -0.397 RESID 45 (G): H 9.423 9.423 9.057 0.366 RESID 46 (T): N 111.410 111.410 113.237 -1.827 RESID 46 (T): HA 4.974 4.974 4.734 0.240 RESID 46 (T): C 172.310 172.310 173.713 -1.403 RESID 46 (T): CA 60.280 60.280 59.611 0.669 RESID 46 (T): CB 72.160 72.160 71.094 1.066 RESID 46 (T): H 7.925 7.925 7.977 -0.052 RESID 47 (T): N 109.430 109.430 112.175 -2.745 RESID 47 (T): HA 5.383 5.383 5.161 0.222 RESID 47 (T): C 174.560 174.560 173.763 0.797 RESID 47 (T): CA 59.240 59.240 60.351 -1.111 RESID 47 (T): CB 71.840 71.840 70.650 1.190 RESID 47 (T): H 7.784 7.784 8.336 -0.552 RESID 48 (A): N 122.630 122.630 124.181 -1.551 RESID 48 (A): HA 4.658 4.658 4.677 -0.019 RESID 48 (A): C 175.620 175.620 175.140 0.480 RESID 48 (A): CA 51.600 51.600 51.907 -0.307 RESID 48 (A): CB 24.410 24.410 22.085 2.325 RESID 48 (A): H 8.681 8.681 8.824 -0.143 RESID 49 (T): N 116.020 116.020 118.209 -2.189 RESID 49 (T): HA 4.914 4.914 4.934 -0.020 RESID 49 (T): C 174.400 174.400 174.008 0.392 RESID 49 (T): CA 62.320 62.320 61.998 0.322 RESID 49 (T): CB 69.260 69.260 69.107 0.153 RESID 49 (T): H 8.347 8.347 8.374 -0.027 RESID 50 (I): N 126.050 126.050 128.941 -2.891 RESID 50 (I): HA 4.436 4.436 4.278 0.158 RESID 50 (I): C 175.080 175.080 175.719 -0.639 RESID 50 (I): CA 59.510 59.510 59.158 0.352 RESID 50 (I): CB 40.670 40.670 39.109 1.561 RESID 50 (I): H 9.199 9.199 9.046 0.154 RESID 51 (T): N 120.630 120.630 122.491 -1.861 RESID 51 (T): HA 5.312 5.312 5.461 -0.149 RESID 51 (T): C 174.250 174.250 173.381 0.869 RESID 51 (T): CA 61.030 61.030 61.298 -0.268 RESID 51 (T): CB 69.850 69.850 70.205 -0.355 RESID 51 (T): H 8.500 8.500 8.578 -0.078 RESID 52 (A): N 127.710 127.710 127.410 0.300 RESID 52 (A): HA 4.711 4.711 4.986 -0.275 RESID 52 (A): C 176.530 176.530 176.875 -0.345 RESID 52 (A): CA 51.980 51.980 50.949 1.031 RESID 52 (A): CB 22.720 22.720 21.602 1.118 RESID 52 (A): H 9.202 9.202 9.156 0.046 RESID 53 (R): N 118.780 118.780 122.359 -3.579 RESID 53 (R): HA 3.856 3.856 3.862 -0.006 RESID 53 (R): C 177.070 177.070 175.582 1.488 RESID 53 (R): CA 57.030 57.030 56.569 0.461 RESID 53 (R): CB 27.040 27.040 27.759 -0.719 RESID 53 (R): H 9.303 9.303 9.231 0.072 RESID 54 (G): N 104.070 104.070 102.989 1.081 RESID 54 (G): C 174.110 174.110 174.141 -0.031 RESID 54 (G): CA 45.360 45.360 44.938 0.422 RESID 54 (G): H 8.714 8.714 8.320 0.394 RESID 55 (H): N 119.170 119.170 121.582 -2.412 RESID 55 (H): HA 4.776 4.776 4.432 0.344 RESID 55 (H): C 172.310 172.310 173.937 -1.627 RESID 55 (H): CA 54.030 54.030 55.867 -1.837 RESID 55 (H): CB 32.100 32.100 30.141 1.959 RESID 55 (H): H 8.227 8.227 8.127 0.100 RESID 56 (E): N 119.640 119.640 122.845 -3.205 RESID 56 (E): HA 5.087 5.087 5.062 0.025 RESID 56 (E): C 176.150 176.150 175.627 0.523 RESID 56 (E): CA 55.090 55.090 55.090 -0.000 RESID 56 (E): CB 31.780 31.780 31.016 0.764 RESID 56 (E): H 8.024 8.024 8.571 -0.547 RESID 57 (F): N 121.660 121.660 124.704 -3.044 RESID 57 (F): HA 4.774 4.774 4.754 0.020 RESID 57 (F): C 173.930 173.930 174.702 -0.772 RESID 57 (F): CA 56.470 56.470 56.595 -0.125 RESID 57 (F): CB 41.450 41.450 40.490 0.960 RESID 57 (F): H 9.219 9.219 9.265 -0.046 RESID 58 (E): N 125.630 125.630 127.090 -1.460 RESID 58 (E): HA 5.224 5.224 4.551 0.673 RESID 58 (E): C 175.820 175.820 175.638 0.182 RESID 58 (E): CA 55.460 55.460 55.812 -0.352 RESID 58 (E): CB 29.950 29.950 29.649 0.301 RESID 58 (E): H 8.597 8.597 9.052 -0.455 RESID 59 (V): N 120.690 120.690 121.582 -0.892 RESID 59 (V): HA 5.415 5.415 4.621 0.794 RESID 59 (V): C 174.790 174.790 173.952 0.838 RESID 59 (V): CA 58.550 58.550 59.465 -0.915 RESID 59 (V): CB 34.150 34.150 34.833 -0.683 RESID 59 (V): H 8.809 8.809 8.986 -0.177 RESID 60 (E): N 118.570 118.570 124.695 -6.125 RESID 60 (E): HA 4.617 4.617 4.664 -0.047 RESID 60 (E): C 176.050 176.050 174.959 1.091 RESID 60 (E): CA 54.180 54.180 54.436 -0.256 RESID 60 (E): CB 32.050 32.050 32.345 -0.295 RESID 60 (E): H 8.024 8.024 9.011 -0.987 RESID 61 (A): N 132.630 132.630 130.520 2.110 RESID 61 (A): HA 4.699 4.699 4.881 -0.182 RESID 61 (A): C 176.260 176.260 176.820 -0.560 RESID 61 (A): CA 50.520 50.520 50.702 -0.182 RESID 61 (A): CB 17.710 17.710 19.901 -2.191 RESID 61 (A): H 8.230 8.230 8.782 -0.552 RESID 62 (K): N 126.080 126.080 123.141 2.939 RESID 62 (K): HA 3.998 3.998 4.316 -0.318 RESID 62 (K): C 177.030 177.030 176.094 0.936 RESID 62 (K): CA 59.590 59.590 57.352 2.238 RESID 62 (K): CB 34.540 34.540 33.429 1.111 RESID 62 (K): H 9.070 9.070 8.185 0.885 RESID 63 (D): N 110.550 110.550 117.650 -7.100 RESID 63 (D): HA 4.386 4.386 4.682 -0.296 RESID 63 (D): C 175.810 175.810 176.203 -0.393 RESID 63 (D): CA 53.150 53.150 52.591 0.559 RESID 63 (D): CB 41.250 41.250 43.416 -2.166 RESID 63 (D): H 7.507 7.507 7.911 -0.404 RESID 64 (Q): N 112.740 112.740 115.859 -3.119 RESID 64 (Q): HA 4.100 4.100 4.235 -0.135 RESID 64 (Q): C 175.950 175.950 175.937 0.013 RESID 64 (Q): CA 57.690 57.690 56.971 0.718 RESID 64 (Q): CB 27.840 27.840 28.077 -0.237 RESID 64 (Q): H 8.410 8.410 8.611 -0.201 RESID 65 (N): N 117.790 117.790 117.026 0.764 RESID 65 (N): HA 4.579 4.579 4.730 -0.151 RESID 65 (N): C 177.250 177.250 174.984 2.266 RESID 65 (N): CA 55.120 55.120 54.296 0.824 RESID 65 (N): CB 37.910 37.910 40.057 -2.147 RESID 65 (N): H 8.747 8.747 8.500 0.247 RESID 66 (C): N 112.640 112.640 116.545 -3.905 RESID 66 (C): HA 4.425 4.425 4.217 0.208 RESID 66 (C): C 174.970 174.970 174.161 0.809 RESID 66 (C): CA 55.130 55.130 58.926 -3.796 RESID 66 (C): CB 36.160 36.160 24.525 11.635 RESID 66 (C): H 8.527 8.527 7.673 0.854 RESID 67 (K): N 116.240 116.240 122.109 -5.869 RESID 67 (K): HA 4.177 4.177 4.153 0.024 RESID 67 (K): C 178.480 178.480 175.912 2.568 RESID 67 (K): CA 56.860 56.860 55.640 1.220 RESID 67 (K): CB 32.120 32.120 32.207 -0.087 RESID 67 (K): H 8.014 8.014 7.907 0.107 RESID 68 (V): N 126.980 126.980 127.355 -0.375 RESID 68 (V): HA 3.675 3.675 4.513 -0.838 RESID 68 (V): C 174.460 174.460 174.303 0.157 RESID 68 (V): CA 64.750 64.750 61.056 3.694 RESID 68 (V): CB 30.160 30.160 32.579 -2.419 RESID 68 (V): H 8.967 8.967 8.151 0.816 RESID 69 (I): N 132.540 132.540 129.747 2.793 RESID 69 (I): HA 4.179 4.179 4.490 -0.311 RESID 69 (I): C 175.060 175.060 174.997 0.063 RESID 69 (I): CA 60.560 60.560 59.994 0.566 RESID 69 (I): CB 41.490 41.490 39.979 1.511 RESID 69 (I): H 8.689 8.689 8.134 0.555 RESID 70 (L): N 125.290 125.290 127.811 -2.521 RESID 70 (L): HA 5.298 5.298 4.863 0.435 RESID 70 (L): C 180.800 180.800 179.127 1.673 RESID 70 (L): CA 53.190 53.190 54.760 -1.570 RESID 70 (L): CB 41.150 41.150 42.964 -1.814 RESID 70 (L): H 8.829 8.829 9.272 -0.443 RESID 71 (T): N 115.510 115.510 114.450 1.060 RESID 71 (T): HA 4.094 4.094 4.127 -0.033 RESID 71 (T): C 176.240 176.240 175.522 0.718 RESID 71 (T): CA 63.950 63.950 65.000 -1.050 RESID 71 (T): CB 68.280 68.280 68.738 -0.458 RESID 71 (T): H 8.546 8.546 8.633 -0.087 RESID 72 (N): N 117.010 117.010 118.163 -1.153 RESID 72 (N): HA 4.564 4.564 4.822 -0.258 RESID 72 (N): C 177.340 177.340 175.718 1.622 RESID 72 (N): CA 52.710 52.710 52.931 -0.221 RESID 72 (N): CB 37.220 37.220 38.194 -0.974 RESID 72 (N): H 8.162 8.162 7.958 0.204 RESID 73 (G): N 106.660 106.660 108.393 -1.733 RESID 73 (G): C 175.020 175.020 173.713 1.307 RESID 73 (G): CA 45.700 45.700 45.564 0.136 RESID 73 (G): H 7.985 7.985 8.176 -0.191 RESID 74 (K): N 120.730 120.730 120.113 0.617 RESID 74 (K): HA 4.298 4.298 4.524 -0.226 RESID 74 (K): C 175.720 175.720 176.163 -0.443 RESID 74 (K): CA 55.730 55.730 54.474 1.256 RESID 74 (K): CB 32.490 32.490 33.312 -0.822 RESID 74 (K): H 7.820 7.820 7.576 0.244 RESID 75 (Q): N 119.590 119.590 123.081 -3.491 RESID 75 (Q): HA 4.156 4.156 4.593 -0.437 RESID 75 (Q): C 176.490 176.490 174.966 1.524 RESID 75 (Q): CA 55.580 55.580 54.773 0.808 RESID 75 (Q): CB 29.020 29.020 27.871 1.149 RESID 75 (Q): H 8.273 8.273 8.806 -0.533 RESID 76 (A): N 129.340 129.340 121.620 7.720 RESID 76 (A): HA 4.166 4.166 4.005 0.161 RESID 76 (A): C 174.920 174.920 174.771 0.149 RESID 76 (A): CA 50.080 50.080 51.807 -1.727 RESID 76 (A): CB 17.880 17.880 17.405 0.475 RESID 76 (A): H 8.698 8.698 7.219 1.479 RESID 77 (P): HA 4.237 4.237 4.406 -0.169 RESID 77 (P): C 178.170 178.170 176.948 1.222 RESID 77 (P): CA 62.170 62.170 61.688 0.482 RESID 77 (P): CB 31.470 31.470 31.510 -0.040 RESID 78 (D): N 121.040 121.040 119.183 1.857 RESID 78 (D): HA 4.217 4.217 4.278 -0.061 RESID 78 (D): C 176.610 176.610 176.142 0.468 RESID 78 (D): CA 56.500 56.500 56.004 0.496 RESID 78 (D): CB 40.530 40.530 40.304 0.226 RESID 78 (D): H 8.607 8.607 8.616 -0.009 RESID 79 (W): N 114.440 114.440 115.162 -0.722 RESID 79 (W): HA 4.492 4.492 4.796 -0.304 RESID 79 (W): C 175.280 175.280 174.600 0.680 RESID 79 (W): CA 54.630 54.630 55.450 -0.820 RESID 79 (W): CB 29.140 29.140 29.574 -0.434 RESID 79 (W): H 6.768 6.768 7.447 -0.679 RESID 80 (L): N 123.450 123.450 123.723 -0.273 RESID 80 (L): HA 4.761 4.761 4.852 -0.091 RESID 80 (L): C 174.270 174.270 175.516 -1.246 RESID 80 (L): CA 54.850 54.850 53.838 1.012 RESID 80 (L): CB 41.890 41.890 42.262 -0.372 RESID 80 (L): H 6.577 6.577 6.967 -0.390 RESID 81 (A): N 130.910 130.910 129.576 1.334 RESID 81 (A): HA 4.667 4.667 4.720 -0.053 RESID 81 (A): C 175.210 175.210 175.309 -0.099 RESID 81 (A): CA 50.310 50.310 50.620 -0.310 RESID 81 (A): CB 23.270 23.270 22.679 0.591 RESID 81 (A): H 9.037 9.037 8.895 0.142 RESID 82 (A): N 119.120 119.120 124.237 -5.117 RESID 82 (A): HA 5.677 5.677 5.365 0.312 RESID 82 (A): C 177.280 177.280 176.500 0.780 RESID 82 (A): CA 51.010 51.010 51.134 -0.124 RESID 82 (A): CB 22.240 22.240 21.180 1.060 RESID 82 (A): H 8.159 8.159 8.406 -0.247 RESID 83 (E): N 116.910 116.910 123.023 -6.113 RESID 83 (E): HA 4.938 4.938 4.893 0.045 RESID 83 (E): C 172.560 172.560 174.233 -1.673 RESID 83 (E): CA 53.010 53.010 52.709 0.300 RESID 83 (E): CB 32.470 32.470 31.517 0.953 RESID 83 (E): H 8.614 8.614 8.690 -0.076 RESID 84 (P): HA 5.513 5.513 4.704 0.809 RESID 84 (P): C 177.340 177.340 175.812 1.528 RESID 84 (P): CA 62.930 62.930 63.593 -0.663 RESID 84 (P): CB 32.420 32.420 32.099 0.321 N HA C CA CB H RESID 9 (R): -4.055 -0.245 1.457 0.729 1.841 -0.175 RESID 10 (E): -2.355 -0.227 1.845 0.571 -1.353 0.507 RESID 11 (N): -5.394 -0.154 1.289 0.889 -0.034 -0.081 RESID 12 (L): -4.007 0.222 1.475 0.447 0.431 0.001 RESID 13 (Y): -5.955 0.194 0.027 -0.122 -0.666 0.026 RESID 14 (F): -2.735 -0.291 0.732 0.637 0.267 -0.533 RESID 15 (Q): -2.481 -0.264 0.976 0.433 -0.838 -0.444 RESID 16 (G): -6.725 ----- 0.707 -0.066 ----- -0.832 RESID 17 (H): 1.402 -1.011 0.943 0.322 -1.493 0.469 RESID 18 (M): 1.067 -0.333 0.058 0.630 -1.665 -0.235 RESID 19 (A): -2.663 -0.292 0.549 1.208 1.722 -0.644 RESID 20 (A): 2.563 0.330 0.551 -1.639 0.464 0.694 RESID 21 (P): ----- -0.049 0.083 -7.255 2.619 ----- RESID 22 (A): -3.582 0.091 -0.022 0.131 -1.355 0.399 RESID 23 (R): 1.065 -0.046 1.485 0.946 2.054 0.541 RESID 24 (F): 1.623 -0.211 1.274 0.097 -0.172 1.308 RESID 25 (C): -2.729 -0.289 -0.799 -3.650 8.890 -0.049 RESID 26 (V): 6.608 -0.382 0.031 0.803 0.356 0.393 RESID 27 (Y): -3.189 -0.427 0.039 0.814 -0.091 -0.487 RESID 28 (Y): -0.217 -0.055 -0.452 0.649 1.681 0.043 RESID 29 (D): -4.382 0.212 1.581 -1.714 -0.344 -0.041 RESID 30 (G): 0.307 ----- 0.743 -0.952 ----- 0.249 RESID 31 (H): -2.571 -0.117 1.004 0.530 0.557 -0.227 RESID 32 (L): 1.398 0.342 0.376 1.371 -1.342 0.912 RESID 33 (P): ----- -0.265 0.090 0.179 -0.033 ----- RESID 34 (A): -3.481 -0.030 0.121 0.695 1.024 0.486 RESID 35 (T): -11.200 0.324 0.942 -1.894 1.911 -0.625 RESID 36 (R): 1.520 0.174 -0.692 0.710 -1.388 0.453 RESID 37 (V): -1.263 -0.109 0.783 1.058 1.676 -0.215 RESID 38 (L): 0.161 -0.237 0.224 1.547 0.698 -0.175 RESID 39 (L): -3.070 0.366 -0.485 -0.722 -0.477 0.193 RESID 40 (M): 3.349 -0.122 0.083 1.425 1.730 -0.428 RESID 41 (Y): 4.733 -0.793 -0.833 0.570 -0.434 0.191 RESID 42 (V): 2.123 -0.073 0.819 0.461 -0.041 0.073 RESID 43 (R): 1.031 -0.093 0.931 1.254 0.011 0.023 RESID 44 (I): 1.127 -0.106 0.911 1.983 0.232 0.012 RESID 45 (G): 0.643 ----- 1.318 -0.397 ----- 0.366 RESID 46 (T): -1.827 0.240 -1.403 0.669 1.066 -0.052 RESID 47 (T): -2.745 0.222 0.797 -1.111 1.190 -0.552 RESID 48 (A): -1.551 -0.019 0.480 -0.307 2.325 -0.143 RESID 49 (T): -2.189 -0.020 0.392 0.322 0.153 -0.027 RESID 50 (I): -2.891 0.158 -0.639 0.352 1.561 0.154 RESID 51 (T): -1.861 -0.149 0.869 -0.268 -0.355 -0.078 RESID 52 (A): 0.300 -0.275 -0.345 1.031 1.118 0.046 RESID 53 (R): -3.579 -0.006 1.488 0.461 -0.719 0.072 RESID 54 (G): 1.081 ----- -0.031 0.422 ----- 0.394 RESID 55 (H): -2.412 0.344 -1.627 -1.837 1.959 0.100 RESID 56 (E): -3.205 0.025 0.523 -0.000 0.764 -0.547 RESID 57 (F): -3.044 0.020 -0.772 -0.125 0.960 -0.046 RESID 58 (E): -1.460 0.673 0.182 -0.352 0.301 -0.455 RESID 59 (V): -0.892 0.794 0.838 -0.915 -0.683 -0.177 RESID 60 (E): -6.125 -0.047 1.091 -0.256 -0.295 -0.987 RESID 61 (A): 2.110 -0.182 -0.560 -0.182 -2.191 -0.552 RESID 62 (K): 2.939 -0.318 0.936 2.238 1.111 0.885 RESID 63 (D): -7.100 -0.296 -0.393 0.559 -2.166 -0.404 RESID 64 (Q): -3.119 -0.135 0.013 0.718 -0.237 -0.201 RESID 65 (N): 0.764 -0.151 2.266 0.824 -2.147 0.247 RESID 66 (C): -3.905 0.208 0.809 -3.796 11.635 0.854 RESID 67 (K): -5.869 0.024 2.568 1.220 -0.087 0.107 RESID 68 (V): -0.375 -0.838 0.157 3.694 -2.419 0.816 RESID 69 (I): 2.793 -0.311 0.063 0.566 1.511 0.555 RESID 70 (L): -2.521 0.435 1.673 -1.570 -1.814 -0.443 RESID 71 (T): 1.060 -0.033 0.718 -1.050 -0.458 -0.087 RESID 72 (N): -1.153 -0.258 1.622 -0.221 -0.974 0.204 RESID 73 (G): -1.733 ----- 1.307 0.136 ----- -0.191 RESID 74 (K): 0.617 -0.226 -0.443 1.256 -0.822 0.244 RESID 75 (Q): -3.491 -0.437 1.524 0.808 1.149 -0.533 RESID 76 (A): 7.720 0.161 0.149 -1.727 0.475 1.479 RESID 77 (P): ----- -0.169 1.222 0.482 -0.040 ----- RESID 78 (D): 1.857 -0.061 0.468 0.496 0.226 -0.009 RESID 79 (W): -0.722 -0.304 0.680 -0.820 -0.434 -0.679 RESID 80 (L): -0.273 -0.091 -1.246 1.012 -0.372 -0.390 RESID 81 (A): 1.334 -0.053 -0.099 -0.310 0.591 0.142 RESID 82 (A): -5.117 0.312 0.780 -0.124 1.060 -0.247 RESID 83 (E): -6.113 0.045 -1.673 0.300 0.953 -0.076 RESID 84 (P): ----- 0.809 1.528 -0.663 0.321 ----- DATA CS_STAT_INFO N RMS: 3.474 ppm Count: 73 Average Difference: 1.333 +/- 3.230 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 82 Average Difference: 0.008 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 77 Average Difference: -0.481 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 1.418 ppm Count: 77 Average Difference: -0.054 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 2.097 ppm Count: 71 Average Difference: -0.432 +/- 2.066 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 73 Average Difference: -0.021 +/- 0.472 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 112.117 -1.397 RESID 8 (G): C 174.650 174.650 174.032 0.618 RESID 8 (G): CA 45.470 45.470 44.960 0.510 RESID 8 (G): H 8.462 8.462 8.496 -0.034 RESID 9 (R): N 120.430 120.430 124.791 -4.361 RESID 9 (R): HA 4.318 4.318 4.371 -0.053 RESID 9 (R): C 176.790 176.790 175.223 1.567 RESID 9 (R): CA 56.340 56.340 55.834 0.506 RESID 9 (R): CB 30.530 30.530 29.736 0.794 RESID 9 (R): H 8.206 8.206 8.627 -0.421 RESID 10 (E): N 121.220 121.220 121.987 -0.767 RESID 10 (E): HA 4.210 4.210 4.435 -0.225 RESID 10 (E): C 176.600 176.600 175.342 1.258 RESID 10 (E): CA 57.270 57.270 55.855 1.415 RESID 10 (E): CB 29.780 29.780 30.415 -0.635 RESID 10 (E): H 8.562 8.562 7.983 0.579 RESID 11 (N): N 118.900 118.900 121.441 -2.541 RESID 11 (N): HA 4.670 4.670 4.216 0.454 RESID 11 (N): C 175.420 175.420 174.869 0.551 RESID 11 (N): CA 53.450 53.450 52.018 1.432 RESID 11 (N): CB 38.710 38.710 38.557 0.153 RESID 11 (N): H 8.337 8.337 8.605 -0.268 RESID 12 (L): N 121.830 121.830 123.016 -1.186 RESID 12 (L): HA 4.192 4.192 3.893 0.299 RESID 12 (L): C 177.290 177.290 175.676 1.614 RESID 12 (L): CA 55.630 55.630 54.222 1.408 RESID 12 (L): CB 42.260 42.260 39.911 2.349 RESID 12 (L): H 7.988 7.988 7.420 0.568 RESID 13 (Y): N 119.550 119.550 119.811 -0.261 RESID 13 (Y): HA 4.498 4.498 3.996 0.502 RESID 13 (Y): C 175.950 175.950 175.883 0.067 RESID 13 (Y): CA 57.930 57.930 58.746 -0.816 RESID 13 (Y): CB 38.590 38.590 36.196 2.394 RESID 13 (Y): H 7.966 7.966 7.174 0.792 RESID 14 (F): N 121.130 121.130 124.080 -2.950 RESID 14 (F): HA 4.524 4.524 4.378 0.146 RESID 14 (F): C 175.820 175.820 175.762 0.058 RESID 14 (F): CA 57.950 57.950 59.026 -1.076 RESID 14 (F): CB 39.510 39.510 37.513 1.997 RESID 14 (F): H 8.006 8.006 8.650 -0.644 RESID 15 (Q): N 121.840 121.840 121.750 0.090 RESID 15 (Q): HA 4.185 4.185 4.688 -0.503 RESID 15 (Q): C 176.420 176.420 175.831 0.589 RESID 15 (Q): CA 56.180 56.180 55.130 1.050 RESID 15 (Q): CB 29.110 29.110 30.677 -1.567 RESID 15 (Q): H 8.217 8.217 7.788 0.429 RESID 16 (G): N 108.430 108.430 111.473 -3.043 RESID 16 (G): C 174.140 174.140 174.524 -0.384 RESID 16 (G): CA 45.310 45.310 45.547 -0.237 RESID 16 (G): H 7.907 7.907 9.039 -1.132 RESID 17 (H): N 117.990 117.990 115.989 2.001 RESID 17 (H): HA 3.877 3.877 4.142 -0.265 RESID 17 (H): C 174.610 174.610 173.626 0.984 RESID 17 (H): CA 55.430 55.430 56.570 -1.140 RESID 17 (H): CB 29.280 29.280 28.211 1.069 RESID 17 (H): H 8.250 8.250 7.838 0.412 RESID 18 (M): N 121.430 121.430 124.441 -3.011 RESID 18 (M): HA 4.395 4.395 4.684 -0.289 RESID 18 (M): C 175.750 175.750 174.529 1.221 RESID 18 (M): CA 55.660 55.660 54.644 1.016 RESID 18 (M): CB 32.740 32.740 34.832 -2.092 RESID 18 (M): H 8.320 8.320 8.114 0.206 RESID 19 (A): N 125.550 125.550 123.511 2.039 RESID 19 (A): HA 4.272 4.272 4.310 -0.038 RESID 19 (A): C 176.950 176.950 176.678 0.272 RESID 19 (A): CA 52.260 52.260 51.837 0.423 RESID 19 (A): CB 19.130 19.130 17.852 1.278 RESID 19 (A): H 8.262 8.262 8.529 -0.267 RESID 20 (A): N 124.430 124.430 120.677 3.753 RESID 20 (A): HA 4.536 4.536 4.043 0.493 RESID 20 (A): C 175.390 175.390 175.599 -0.209 RESID 20 (A): CA 50.100 50.100 52.011 -1.911 RESID 20 (A): CB 18.420 18.420 16.924 1.496 RESID 20 (A): H 8.083 8.083 7.842 0.241 RESID 21 (P): HA 4.450 4.450 4.249 0.201 RESID 21 (P): C 175.770 175.770 176.558 -0.788 RESID 21 (P): CA 55.520 55.520 63.883 -8.363 RESID 21 (P): CB 32.960 32.960 32.164 0.796 RESID 22 (A): N 124.420 124.420 119.995 4.425 RESID 22 (A): HA 4.333 4.333 4.424 -0.091 RESID 22 (A): C 176.920 176.920 177.105 -0.185 RESID 22 (A): CA 52.350 52.350 51.630 0.720 RESID 22 (A): CB 19.190 19.190 19.152 0.038 RESID 22 (A): H 8.235 8.235 7.603 0.632 RESID 23 (R): N 120.140 120.140 122.195 -2.055 RESID 23 (R): HA 4.343 4.343 4.480 -0.137 RESID 23 (R): C 176.220 176.220 175.385 0.835 RESID 23 (R): CA 57.000 57.000 56.361 0.639 RESID 23 (R): CB 33.490 33.490 32.549 0.941 RESID 23 (R): H 9.271 9.271 8.938 0.333 RESID 24 (F): N 119.130 119.130 117.738 1.392 RESID 24 (F): HA 5.382 5.382 5.466 -0.084 RESID 24 (F): C 175.910 175.910 174.180 1.730 RESID 24 (F): CA 56.850 56.850 56.611 0.239 RESID 24 (F): CB 43.560 43.560 44.011 -0.451 RESID 24 (F): H 9.270 9.270 8.216 1.054 RESID 25 (C): N 116.300 116.300 118.944 -2.644 RESID 25 (C): HA 5.319 5.319 5.344 -0.025 RESID 25 (C): C 172.990 172.990 174.005 -1.015 RESID 25 (C): CA 54.200 54.200 57.880 -3.680 RESID 25 (C): CB 39.740 39.740 30.169 9.571 RESID 25 (C): H 9.254 9.254 9.402 -0.148 RESID 26 (V): N 126.290 126.290 123.688 2.602 RESID 26 (V): HA 4.382 4.382 4.439 -0.057 RESID 26 (V): C 174.520 174.520 175.035 -0.515 RESID 26 (V): CA 60.740 60.740 61.359 -0.619 RESID 26 (V): CB 32.380 32.380 32.294 0.086 RESID 26 (V): H 9.512 9.512 9.113 0.399 RESID 27 (Y): N 123.620 123.620 127.088 -3.468 RESID 27 (Y): HA 5.144 5.144 5.488 -0.344 RESID 27 (Y): C 175.400 175.400 175.351 0.049 RESID 27 (Y): CA 57.100 57.100 56.261 0.839 RESID 27 (Y): CB 40.860 40.860 40.200 0.660 RESID 27 (Y): H 8.240 8.240 9.104 -0.864 RESID 28 (Y): N 119.740 119.740 119.482 0.258 RESID 28 (Y): HA 5.273 5.273 5.297 -0.024 RESID 28 (Y): C 174.590 174.590 174.699 -0.109 RESID 28 (Y): CA 56.900 56.900 56.426 0.474 RESID 28 (Y): CB 44.090 44.090 42.935 1.155 RESID 28 (Y): H 9.448 9.448 9.329 0.119 RESID 29 (D): N 118.650 118.650 122.804 -4.154 RESID 29 (D): HA 5.255 5.255 5.175 0.080 RESID 29 (D): C 177.670 177.670 175.604 2.066 RESID 29 (D): CA 52.800 52.800 53.629 -0.829 RESID 29 (D): CB 41.350 41.350 42.500 -1.150 RESID 29 (D): H 8.995 8.995 9.154 -0.159 RESID 30 (G): N 114.740 114.740 114.966 -0.226 RESID 30 (G): C 173.320 173.320 173.105 0.215 RESID 30 (G): CA 44.110 44.110 45.359 -1.249 RESID 30 (G): H 9.046 9.046 9.214 -0.168 RESID 31 (H): N 113.880 113.880 120.245 -6.365 RESID 31 (H): HA 4.493 4.493 4.685 -0.192 RESID 31 (H): C 175.230 175.230 174.246 0.984 RESID 31 (H): CA 55.980 55.980 56.558 -0.578 RESID 31 (H): CB 30.630 30.630 30.169 0.460 RESID 31 (H): H 8.306 8.306 8.815 -0.509 RESID 32 (L): N 124.060 124.060 122.031 2.029 RESID 32 (L): HA 4.824 4.824 4.687 0.137 RESID 32 (L): C 176.030 176.030 175.620 0.410 RESID 32 (L): CA 52.080 52.080 50.596 1.484 RESID 32 (L): CB 41.540 41.540 43.970 -2.430 RESID 32 (L): H 8.477 8.477 7.753 0.724 RESID 33 (P): HA 3.753 3.753 4.255 -0.502 RESID 33 (P): C 177.880 177.880 176.794 1.086 RESID 33 (P): CA 65.500 65.500 64.744 0.756 RESID 33 (P): CB 31.770 31.770 31.855 -0.085 RESID 34 (A): N 115.220 115.220 116.831 -1.611 RESID 34 (A): HA 4.193 4.193 4.406 -0.213 RESID 34 (A): C 179.120 179.120 178.107 1.013 RESID 34 (A): CA 54.610 54.610 53.369 1.241 RESID 34 (A): CB 19.430 19.430 19.803 -0.373 RESID 34 (A): H 8.193 8.193 7.844 0.349 RESID 35 (T): N 102.120 102.120 113.615 -11.495 RESID 35 (T): HA 4.597 4.597 4.497 0.100 RESID 35 (T): C 175.610 175.610 174.468 1.142 RESID 35 (T): CA 60.400 60.400 61.773 -1.373 RESID 35 (T): CB 70.550 70.550 70.082 0.468 RESID 35 (T): H 7.187 7.187 7.760 -0.573 RESID 36 (R): N 122.520 122.520 122.461 0.059 RESID 36 (R): HA 4.763 4.763 4.469 0.294 RESID 36 (R): C 175.220 175.220 175.597 -0.377 RESID 36 (R): CA 56.090 56.090 54.264 1.826 RESID 36 (R): CB 29.880 29.880 31.133 -1.252 RESID 36 (R): H 7.918 7.918 7.620 0.298 RESID 37 (V): N 122.110 122.110 121.791 0.319 RESID 37 (V): HA 4.341 4.341 4.329 0.013 RESID 37 (V): C 175.690 175.690 175.290 0.400 RESID 37 (V): CA 61.330 61.330 60.549 0.781 RESID 37 (V): CB 35.050 35.050 33.182 1.868 RESID 37 (V): H 8.603 8.603 8.883 -0.280 RESID 38 (L): N 130.470 130.470 129.612 0.858 RESID 38 (L): HA 3.769 3.769 4.012 -0.243 RESID 38 (L): C 176.510 176.510 175.828 0.682 RESID 38 (L): CA 57.370 57.370 56.198 1.172 RESID 38 (L): CB 41.820 41.820 41.307 0.513 RESID 38 (L): H 8.708 8.708 8.826 -0.118 RESID 39 (L): N 126.440 126.440 129.159 -2.719 RESID 39 (L): HA 4.627 4.627 4.341 0.286 RESID 39 (L): C 176.800 176.800 177.147 -0.347 RESID 39 (L): CA 55.730 55.730 55.949 -0.219 RESID 39 (L): CB 42.330 42.330 43.020 -0.690 RESID 39 (L): H 9.254 9.254 8.949 0.305 RESID 40 (M): N 114.550 114.550 111.409 3.141 RESID 40 (M): HA 4.471 4.471 4.573 -0.102 RESID 40 (M): C 173.750 173.750 173.473 0.277 RESID 40 (M): CA 56.040 56.040 54.736 1.304 RESID 40 (M): CB 36.880 36.880 35.307 1.573 RESID 40 (M): H 7.054 7.054 7.491 -0.437 RESID 41 (Y): N 123.270 123.270 118.979 4.291 RESID 41 (Y): HA 4.813 4.813 5.509 -0.696 RESID 41 (Y): C 175.680 175.680 176.146 -0.466 RESID 41 (Y): CA 57.940 57.940 57.187 0.753 RESID 41 (Y): CB 39.460 39.460 39.719 -0.259 RESID 41 (Y): H 8.563 8.563 8.421 0.142 RESID 42 (V): N 123.930 123.930 123.020 0.910 RESID 42 (V): HA 4.409 4.409 4.523 -0.114 RESID 42 (V): C 175.600 175.600 174.742 0.858 RESID 42 (V): CA 61.480 61.480 60.734 0.746 RESID 42 (V): CB 35.310 35.310 35.586 -0.276 RESID 42 (V): H 9.442 9.442 9.454 -0.012 RESID 43 (R): N 129.290 129.290 126.941 2.349 RESID 43 (R): HA 3.924 3.924 4.187 -0.263 RESID 43 (R): C 177.010 177.010 176.192 0.818 RESID 43 (R): CA 56.760 56.760 54.912 1.848 RESID 43 (R): CB 29.980 29.980 30.318 -0.338 RESID 43 (R): H 8.940 8.940 8.914 0.026 RESID 44 (I): N 128.260 128.260 127.576 0.684 RESID 44 (I): HA 3.686 3.686 3.647 0.039 RESID 44 (I): C 177.020 177.020 176.549 0.471 RESID 44 (I): CA 64.930 64.930 63.755 1.175 RESID 44 (I): CB 37.240 37.240 37.199 0.041 RESID 44 (I): H 8.345 8.345 8.296 0.049 RESID 45 (G): N 115.530 115.530 115.843 -0.313 RESID 45 (G): C 174.860 174.860 174.011 0.849 RESID 45 (G): CA 44.240 44.240 44.744 -0.504 RESID 45 (G): H 9.423 9.423 8.884 0.539 RESID 46 (T): N 111.410 111.410 114.460 -3.050 RESID 46 (T): HA 4.974 4.974 4.702 0.272 RESID 46 (T): C 172.310 172.310 173.751 -1.441 RESID 46 (T): CA 60.280 60.280 60.422 -0.142 RESID 46 (T): CB 72.160 72.160 71.142 1.018 RESID 46 (T): H 7.925 7.925 7.973 -0.048 RESID 47 (T): N 109.430 109.430 113.316 -3.886 RESID 47 (T): HA 5.383 5.383 5.156 0.227 RESID 47 (T): C 174.560 174.560 174.070 0.490 RESID 47 (T): CA 59.240 59.240 60.490 -1.250 RESID 47 (T): CB 71.840 71.840 70.418 1.422 RESID 47 (T): H 7.784 7.784 8.298 -0.514 RESID 48 (A): N 122.630 122.630 124.751 -2.121 RESID 48 (A): HA 4.658 4.658 4.564 0.094 RESID 48 (A): C 175.620 175.620 175.406 0.214 RESID 48 (A): CA 51.600 51.600 51.566 0.034 RESID 48 (A): CB 24.410 24.410 21.960 2.450 RESID 48 (A): H 8.681 8.681 8.789 -0.108 RESID 49 (T): N 116.020 116.020 117.571 -1.551 RESID 49 (T): HA 4.914 4.914 5.116 -0.202 RESID 49 (T): C 174.400 174.400 173.908 0.492 RESID 49 (T): CA 62.320 62.320 61.820 0.500 RESID 49 (T): CB 69.260 69.260 68.988 0.272 RESID 49 (T): H 8.347 8.347 8.293 0.054 RESID 50 (I): N 126.050 126.050 128.612 -2.562 RESID 50 (I): HA 4.436 4.436 4.312 0.124 RESID 50 (I): C 175.080 175.080 175.556 -0.476 RESID 50 (I): CA 59.510 59.510 58.967 0.543 RESID 50 (I): CB 40.670 40.670 38.932 1.738 RESID 50 (I): H 9.199 9.199 9.046 0.153 RESID 51 (T): N 120.630 120.630 122.431 -1.801 RESID 51 (T): HA 5.312 5.312 5.471 -0.159 RESID 51 (T): C 174.250 174.250 173.425 0.825 RESID 51 (T): CA 61.030 61.030 61.275 -0.245 RESID 51 (T): CB 69.850 69.850 70.266 -0.417 RESID 51 (T): H 8.500 8.500 8.554 -0.054 RESID 52 (A): N 127.710 127.710 127.999 -0.289 RESID 52 (A): HA 4.711 4.711 4.924 -0.213 RESID 52 (A): C 176.530 176.530 176.689 -0.159 RESID 52 (A): CA 51.980 51.980 51.807 0.173 RESID 52 (A): CB 22.720 22.720 21.757 0.963 RESID 52 (A): H 9.202 9.202 9.200 0.002 RESID 53 (R): N 118.780 118.780 122.202 -3.422 RESID 53 (R): HA 3.856 3.856 3.985 -0.129 RESID 53 (R): C 177.070 177.070 175.911 1.159 RESID 53 (R): CA 57.030 57.030 56.643 0.387 RESID 53 (R): CB 27.040 27.040 28.097 -1.057 RESID 53 (R): H 9.303 9.303 9.216 0.087 RESID 54 (G): N 104.070 104.070 103.116 0.954 RESID 54 (G): C 174.110 174.110 173.936 0.174 RESID 54 (G): CA 45.360 45.360 44.948 0.412 RESID 54 (G): H 8.714 8.714 8.396 0.318 RESID 55 (H): N 119.170 119.170 120.987 -1.817 RESID 55 (H): HA 4.776 4.776 4.525 0.251 RESID 55 (H): C 172.310 172.310 173.571 -1.261 RESID 55 (H): CA 54.030 54.030 55.410 -1.380 RESID 55 (H): CB 32.100 32.100 30.840 1.260 RESID 55 (H): H 8.227 8.227 8.242 -0.015 RESID 56 (E): N 119.640 119.640 123.074 -3.434 RESID 56 (E): HA 5.087 5.087 5.154 -0.067 RESID 56 (E): C 176.150 176.150 175.448 0.702 RESID 56 (E): CA 55.090 55.090 54.906 0.184 RESID 56 (E): CB 31.780 31.780 30.631 1.149 RESID 56 (E): H 8.024 8.024 8.605 -0.581 RESID 57 (F): N 121.660 121.660 124.976 -3.316 RESID 57 (F): HA 4.774 4.774 4.672 0.102 RESID 57 (F): C 173.930 173.930 174.841 -0.911 RESID 57 (F): CA 56.470 56.470 56.703 -0.232 RESID 57 (F): CB 41.450 41.450 40.867 0.584 RESID 57 (F): H 9.219 9.219 9.240 -0.021 RESID 58 (E): N 125.630 125.630 126.482 -0.852 RESID 58 (E): HA 5.224 5.224 5.115 0.109 RESID 58 (E): C 175.820 175.820 176.024 -0.204 RESID 58 (E): CA 55.460 55.460 55.015 0.445 RESID 58 (E): CB 29.950 29.950 30.665 -0.715 RESID 58 (E): H 8.597 8.597 8.974 -0.377 RESID 59 (V): N 120.690 120.690 121.300 -0.610 RESID 59 (V): HA 5.415 5.415 4.489 0.925 RESID 59 (V): C 174.790 174.790 173.966 0.824 RESID 59 (V): CA 58.550 58.550 60.088 -1.538 RESID 59 (V): CB 34.150 34.150 34.278 -0.128 RESID 59 (V): H 8.809 8.809 9.090 -0.281 RESID 60 (E): N 118.570 118.570 123.654 -5.084 RESID 60 (E): HA 4.617 4.617 4.859 -0.242 RESID 60 (E): C 176.050 176.050 174.891 1.159 RESID 60 (E): CA 54.180 54.180 54.325 -0.145 RESID 60 (E): CB 32.050 32.050 32.888 -0.838 RESID 60 (E): H 8.024 8.024 8.741 -0.717 RESID 61 (A): N 132.630 132.630 131.654 0.976 RESID 61 (A): HA 4.699 4.699 4.528 0.171 RESID 61 (A): C 176.260 176.260 176.960 -0.700 RESID 61 (A): CA 50.520 50.520 52.300 -1.780 RESID 61 (A): CB 17.710 17.710 19.368 -1.658 RESID 61 (A): H 8.230 8.230 8.873 -0.643 RESID 62 (K): N 126.080 126.080 125.251 0.829 RESID 62 (K): HA 3.998 3.998 4.359 -0.361 RESID 62 (K): C 177.030 177.030 176.827 0.203 RESID 62 (K): CA 59.590 59.590 57.720 1.870 RESID 62 (K): CB 34.540 34.540 33.273 1.267 RESID 62 (K): H 9.070 9.070 8.034 1.036 RESID 63 (D): N 110.550 110.550 118.822 -8.272 RESID 63 (D): HA 4.386 4.386 4.751 -0.365 RESID 63 (D): C 175.810 175.810 176.727 -0.917 RESID 63 (D): CA 53.150 53.150 52.611 0.540 RESID 63 (D): CB 41.250 41.250 43.377 -2.127 RESID 63 (D): H 7.507 7.507 7.652 -0.145 RESID 64 (Q): N 112.740 112.740 120.197 -7.457 RESID 64 (Q): HA 4.100 4.100 4.240 -0.140 RESID 64 (Q): C 175.950 175.950 175.608 0.342 RESID 64 (Q): CA 57.690 57.690 57.075 0.615 RESID 64 (Q): CB 27.840 27.840 28.124 -0.284 RESID 64 (Q): H 8.410 8.410 8.662 -0.252 RESID 65 (N): N 117.790 117.790 117.395 0.395 RESID 65 (N): HA 4.579 4.579 4.779 -0.200 RESID 65 (N): C 177.250 177.250 174.828 2.422 RESID 65 (N): CA 55.120 55.120 54.024 1.096 RESID 65 (N): CB 37.910 37.910 39.845 -1.935 RESID 65 (N): H 8.747 8.747 8.242 0.505 RESID 66 (C): N 112.640 112.640 116.052 -3.412 RESID 66 (C): HA 4.425 4.425 4.171 0.254 RESID 66 (C): C 174.970 174.970 174.165 0.805 RESID 66 (C): CA 55.130 55.130 58.715 -3.585 RESID 66 (C): CB 36.160 36.160 24.815 11.345 RESID 66 (C): H 8.527 8.527 7.609 0.918 RESID 67 (K): N 116.240 116.240 121.010 -4.770 RESID 67 (K): HA 4.177 4.177 4.107 0.070 RESID 67 (K): C 178.480 178.480 175.727 2.753 RESID 67 (K): CA 56.860 56.860 55.993 0.867 RESID 67 (K): CB 32.120 32.120 31.703 0.417 RESID 67 (K): H 8.014 8.014 7.994 0.020 RESID 68 (V): N 126.980 126.980 126.514 0.466 RESID 68 (V): HA 3.675 3.675 4.354 -0.679 RESID 68 (V): C 174.460 174.460 174.366 0.094 RESID 68 (V): CA 64.750 64.750 60.613 4.137 RESID 68 (V): CB 30.160 30.160 33.111 -2.951 RESID 68 (V): H 8.967 8.967 7.895 1.072 RESID 69 (I): N 132.540 132.540 128.903 3.637 RESID 69 (I): HA 4.179 4.179 4.513 -0.334 RESID 69 (I): C 175.060 175.060 175.243 -0.183 RESID 69 (I): CA 60.560 60.560 59.705 0.855 RESID 69 (I): CB 41.490 41.490 40.700 0.790 RESID 69 (I): H 8.689 8.689 7.881 0.808 RESID 70 (L): N 125.290 125.290 126.487 -1.197 RESID 70 (L): HA 5.298 5.298 4.722 0.576 RESID 70 (L): C 180.800 180.800 179.029 1.771 RESID 70 (L): CA 53.190 53.190 54.747 -1.557 RESID 70 (L): CB 41.150 41.150 42.694 -1.544 RESID 70 (L): H 8.829 8.829 9.280 -0.451 RESID 71 (T): N 115.510 115.510 115.173 0.337 RESID 71 (T): HA 4.094 4.094 4.113 -0.019 RESID 71 (T): C 176.240 176.240 175.704 0.536 RESID 71 (T): CA 63.950 63.950 65.210 -1.260 RESID 71 (T): CB 68.280 68.280 68.556 -0.276 RESID 71 (T): H 8.546 8.546 8.769 -0.223 RESID 72 (N): N 117.010 117.010 119.205 -2.195 RESID 72 (N): HA 4.564 4.564 4.705 -0.141 RESID 72 (N): C 177.340 177.340 176.069 1.271 RESID 72 (N): CA 52.710 52.710 53.455 -0.745 RESID 72 (N): CB 37.220 37.220 38.345 -1.125 RESID 72 (N): H 8.162 8.162 8.186 -0.024 RESID 73 (G): N 106.660 106.660 107.046 -0.386 RESID 73 (G): C 175.020 175.020 173.686 1.334 RESID 73 (G): CA 45.700 45.700 45.183 0.517 RESID 73 (G): H 7.985 7.985 7.907 0.078 RESID 74 (K): N 120.730 120.730 119.871 0.859 RESID 74 (K): HA 4.298 4.298 4.615 -0.317 RESID 74 (K): C 175.720 175.720 176.197 -0.477 RESID 74 (K): CA 55.730 55.730 53.996 1.734 RESID 74 (K): CB 32.490 32.490 33.913 -1.423 RESID 74 (K): H 7.820 7.820 7.484 0.336 RESID 75 (Q): N 119.590 119.590 121.469 -1.879 RESID 75 (Q): HA 4.156 4.156 4.313 -0.157 RESID 75 (Q): C 176.490 176.490 174.801 1.689 RESID 75 (Q): CA 55.580 55.580 55.419 0.161 RESID 75 (Q): CB 29.020 29.020 28.783 0.237 RESID 75 (Q): H 8.273 8.273 8.845 -0.572 RESID 76 (A): N 129.340 129.340 119.728 9.612 RESID 76 (A): HA 4.166 4.166 4.017 0.149 RESID 76 (A): C 174.920 174.920 174.730 0.190 RESID 76 (A): CA 50.080 50.080 51.672 -1.592 RESID 76 (A): CB 17.880 17.880 17.661 0.219 RESID 76 (A): H 8.698 8.698 7.538 1.160 RESID 77 (P): HA 4.237 4.237 4.309 -0.072 RESID 77 (P): C 178.170 178.170 176.579 1.591 RESID 77 (P): CA 62.170 62.170 61.950 0.220 RESID 77 (P): CB 31.470 31.470 31.375 0.095 RESID 78 (D): N 121.040 121.040 121.014 0.026 RESID 78 (D): HA 4.217 4.217 4.414 -0.197 RESID 78 (D): C 176.610 176.610 177.446 -0.836 RESID 78 (D): CA 56.500 56.500 56.861 -0.361 RESID 78 (D): CB 40.530 40.530 40.859 -0.329 RESID 78 (D): H 8.607 8.607 8.644 -0.037 RESID 79 (W): N 114.440 114.440 115.937 -1.497 RESID 79 (W): HA 4.492 4.492 4.801 -0.309 RESID 79 (W): C 175.280 175.280 174.800 0.480 RESID 79 (W): CA 54.630 54.630 55.566 -0.936 RESID 79 (W): CB 29.140 29.140 28.522 0.618 RESID 79 (W): H 6.768 6.768 7.623 -0.855 RESID 80 (L): N 123.450 123.450 124.366 -0.916 RESID 80 (L): HA 4.761 4.761 4.871 -0.110 RESID 80 (L): C 174.270 174.270 175.398 -1.128 RESID 80 (L): CA 54.850 54.850 53.583 1.267 RESID 80 (L): CB 41.890 41.890 41.568 0.322 RESID 80 (L): H 6.577 6.577 6.928 -0.351 RESID 81 (A): N 130.910 130.910 129.993 0.917 RESID 81 (A): HA 4.667 4.667 4.678 -0.011 RESID 81 (A): C 175.210 175.210 175.267 -0.057 RESID 81 (A): CA 50.310 50.310 50.540 -0.230 RESID 81 (A): CB 23.270 23.270 22.517 0.753 RESID 81 (A): H 9.037 9.037 8.867 0.169 RESID 82 (A): N 119.120 119.120 123.937 -4.817 RESID 82 (A): HA 5.677 5.677 5.301 0.376 RESID 82 (A): C 177.280 177.280 176.575 0.705 RESID 82 (A): CA 51.010 51.010 51.118 -0.108 RESID 82 (A): CB 22.240 22.240 21.173 1.067 RESID 82 (A): H 8.159 8.159 8.345 -0.186 RESID 83 (E): N 116.910 116.910 123.309 -6.399 RESID 83 (E): HA 4.938 4.938 4.826 0.112 RESID 83 (E): C 172.560 172.560 174.446 -1.886 RESID 83 (E): CA 53.010 53.010 52.821 0.189 RESID 83 (E): CB 32.470 32.470 31.640 0.830 RESID 83 (E): H 8.614 8.614 8.700 -0.086 RESID 84 (P): HA 5.513 5.513 4.581 0.932 RESID 84 (P): C 177.340 177.340 175.880 1.460 RESID 84 (P): CA 62.930 62.930 63.627 -0.697 RESID 84 (P): CB 32.420 32.420 31.992 0.428 N HA C CA CB H RESID 9 (R): -4.361 -0.053 1.567 0.506 0.794 -0.421 RESID 10 (E): -0.767 -0.225 1.258 1.415 -0.635 0.579 RESID 11 (N): -2.541 0.454 0.551 1.432 0.153 -0.268 RESID 12 (L): -1.186 0.299 1.614 1.408 2.349 0.568 RESID 13 (Y): -0.261 0.502 0.067 -0.816 2.394 0.792 RESID 14 (F): -2.950 0.146 0.058 -1.076 1.997 -0.644 RESID 15 (Q): 0.090 -0.503 0.589 1.050 -1.567 0.429 RESID 16 (G): -3.043 ----- -0.384 -0.237 ----- -1.132 RESID 17 (H): 2.001 -0.265 0.984 -1.140 1.069 0.412 RESID 18 (M): -3.011 -0.289 1.221 1.016 -2.092 0.206 RESID 19 (A): 2.039 -0.038 0.272 0.423 1.278 -0.267 RESID 20 (A): 3.753 0.493 -0.209 -1.911 1.496 0.241 RESID 21 (P): ----- 0.201 -0.788 -8.363 0.796 ----- RESID 22 (A): 4.425 -0.091 -0.185 0.720 0.038 0.632 RESID 23 (R): -2.055 -0.137 0.835 0.639 0.941 0.333 RESID 24 (F): 1.392 -0.084 1.730 0.239 -0.451 1.054 RESID 25 (C): -2.644 -0.025 -1.015 -3.680 9.571 -0.148 RESID 26 (V): 2.602 -0.057 -0.515 -0.619 0.086 0.399 RESID 27 (Y): -3.468 -0.344 0.049 0.839 0.660 -0.864 RESID 28 (Y): 0.258 -0.024 -0.109 0.474 1.155 0.119 RESID 29 (D): -4.154 0.080 2.066 -0.829 -1.150 -0.159 RESID 30 (G): -0.226 ----- 0.215 -1.249 ----- -0.168 RESID 31 (H): -6.365 -0.192 0.984 -0.578 0.460 -0.509 RESID 32 (L): 2.029 0.137 0.410 1.484 -2.430 0.724 RESID 33 (P): ----- -0.502 1.086 0.756 -0.085 ----- RESID 34 (A): -1.611 -0.213 1.013 1.241 -0.373 0.349 RESID 35 (T): -11.495 0.100 1.142 -1.373 0.468 -0.573 RESID 36 (R): 0.059 0.294 -0.377 1.826 -1.252 0.298 RESID 37 (V): 0.319 0.013 0.400 0.781 1.868 -0.280 RESID 38 (L): 0.858 -0.243 0.682 1.172 0.513 -0.118 RESID 39 (L): -2.719 0.286 -0.347 -0.219 -0.690 0.305 RESID 40 (M): 3.141 -0.102 0.277 1.304 1.573 -0.437 RESID 41 (Y): 4.291 -0.696 -0.466 0.753 -0.259 0.142 RESID 42 (V): 0.910 -0.114 0.858 0.746 -0.276 -0.012 RESID 43 (R): 2.349 -0.263 0.818 1.848 -0.338 0.026 RESID 44 (I): 0.684 0.039 0.471 1.175 0.041 0.049 RESID 45 (G): -0.313 ----- 0.849 -0.504 ----- 0.539 RESID 46 (T): -3.050 0.272 -1.441 -0.142 1.018 -0.048 RESID 47 (T): -3.886 0.227 0.490 -1.250 1.422 -0.514 RESID 48 (A): -2.121 0.094 0.214 0.034 2.450 -0.108 RESID 49 (T): -1.551 -0.202 0.492 0.500 0.272 0.054 RESID 50 (I): -2.562 0.124 -0.476 0.543 1.738 0.153 RESID 51 (T): -1.801 -0.159 0.825 -0.245 -0.417 -0.054 RESID 52 (A): -0.289 -0.213 -0.159 0.173 0.963 0.002 RESID 53 (R): -3.422 -0.129 1.159 0.387 -1.057 0.087 RESID 54 (G): 0.954 ----- 0.174 0.412 ----- 0.318 RESID 55 (H): -1.817 0.251 -1.261 -1.380 1.260 -0.015 RESID 56 (E): -3.434 -0.067 0.702 0.184 1.149 -0.581 RESID 57 (F): -3.316 0.102 -0.911 -0.232 0.584 -0.021 RESID 58 (E): -0.852 0.109 -0.204 0.445 -0.715 -0.377 RESID 59 (V): -0.610 0.925 0.824 -1.538 -0.128 -0.281 RESID 60 (E): -5.084 -0.242 1.159 -0.145 -0.838 -0.717 RESID 61 (A): 0.976 0.171 -0.700 -1.780 -1.658 -0.643 RESID 62 (K): 0.829 -0.361 0.203 1.870 1.267 1.036 RESID 63 (D): -8.272 -0.365 -0.917 0.540 -2.127 -0.145 RESID 64 (Q): -7.457 -0.140 0.342 0.615 -0.284 -0.252 RESID 65 (N): 0.395 -0.200 2.422 1.096 -1.935 0.505 RESID 66 (C): -3.412 0.254 0.805 -3.585 11.345 0.918 RESID 67 (K): -4.770 0.070 2.753 0.867 0.417 0.020 RESID 68 (V): 0.466 -0.679 0.094 4.137 -2.951 1.072 RESID 69 (I): 3.637 -0.334 -0.183 0.855 0.790 0.808 RESID 70 (L): -1.197 0.576 1.771 -1.557 -1.544 -0.451 RESID 71 (T): 0.337 -0.019 0.536 -1.260 -0.276 -0.223 RESID 72 (N): -2.195 -0.141 1.271 -0.745 -1.125 -0.024 RESID 73 (G): -0.386 ----- 1.334 0.517 ----- 0.078 RESID 74 (K): 0.859 -0.317 -0.477 1.734 -1.423 0.336 RESID 75 (Q): -1.879 -0.157 1.689 0.161 0.237 -0.572 RESID 76 (A): 9.612 0.149 0.190 -1.592 0.219 1.160 RESID 77 (P): ----- -0.072 1.591 0.220 0.095 ----- RESID 78 (D): 0.026 -0.197 -0.836 -0.361 -0.329 -0.037 RESID 79 (W): -1.497 -0.309 0.480 -0.936 0.618 -0.855 RESID 80 (L): -0.916 -0.110 -1.128 1.267 0.322 -0.351 RESID 81 (A): 0.917 -0.011 -0.057 -0.230 0.753 0.169 RESID 82 (A): -4.817 0.376 0.705 -0.108 1.067 -0.186 RESID 83 (E): -6.399 0.112 -1.886 0.189 0.830 -0.086 RESID 84 (P): ----- 0.932 1.460 -0.697 0.428 ----- DATA CS_STAT_INFO N RMS: 3.356 ppm Count: 73 Average Difference: 1.114 +/- 3.188 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 82 Average Difference: -0.023 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 77 Average Difference: -0.407 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.547 ppm Count: 77 Average Difference: -0.002 +/- 1.557 ppm DATA CS_STAT_INFO CB RMS: 2.118 ppm Count: 71 Average Difference: -0.430 +/- 2.088 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 73 Average Difference: -0.032 +/- 0.489 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 110.571 0.149 RESID 8 (G): C 174.650 174.650 173.705 0.945 RESID 8 (G): CA 45.470 45.470 45.424 0.046 RESID 8 (G): H 8.462 8.462 8.494 -0.032 RESID 9 (R): N 120.430 120.430 123.294 -2.864 RESID 9 (R): HA 4.318 4.318 4.439 -0.121 RESID 9 (R): C 176.790 176.790 175.304 1.486 RESID 9 (R): CA 56.340 56.340 55.725 0.615 RESID 9 (R): CB 30.530 30.530 31.616 -1.086 RESID 9 (R): H 8.206 8.206 8.255 -0.049 RESID 10 (E): N 121.220 121.220 123.769 -2.549 RESID 10 (E): HA 4.210 4.210 4.290 -0.080 RESID 10 (E): C 176.600 176.600 176.366 0.234 RESID 10 (E): CA 57.270 57.270 56.570 0.700 RESID 10 (E): CB 29.780 29.780 29.574 0.206 RESID 10 (E): H 8.562 8.562 8.604 -0.042 RESID 11 (N): N 118.900 118.900 122.166 -3.266 RESID 11 (N): HA 4.670 4.670 4.682 -0.012 RESID 11 (N): C 175.420 175.420 174.381 1.039 RESID 11 (N): CA 53.450 53.450 53.349 0.101 RESID 11 (N): CB 38.710 38.710 38.898 -0.188 RESID 11 (N): H 8.337 8.337 8.671 -0.334 RESID 12 (L): N 121.830 121.830 120.746 1.084 RESID 12 (L): HA 4.192 4.192 4.372 -0.180 RESID 12 (L): C 177.290 177.290 174.656 2.634 RESID 12 (L): CA 55.630 55.630 53.914 1.716 RESID 12 (L): CB 42.260 42.260 41.673 0.587 RESID 12 (L): H 7.988 7.988 7.417 0.571 RESID 13 (Y): N 119.550 119.550 125.630 -6.080 RESID 13 (Y): HA 4.498 4.498 4.414 0.084 RESID 13 (Y): C 175.950 175.950 175.050 0.900 RESID 13 (Y): CA 57.930 57.930 57.866 0.064 RESID 13 (Y): CB 38.590 38.590 39.907 -1.317 RESID 13 (Y): H 7.966 7.966 8.042 -0.076 RESID 14 (F): N 121.130 121.130 124.591 -3.461 RESID 14 (F): HA 4.524 4.524 4.606 -0.082 RESID 14 (F): C 175.820 175.820 175.098 0.722 RESID 14 (F): CA 57.950 57.950 56.709 1.240 RESID 14 (F): CB 39.510 39.510 39.787 -0.277 RESID 14 (F): H 8.006 8.006 7.819 0.187 RESID 15 (Q): N 121.840 121.840 126.103 -4.263 RESID 15 (Q): HA 4.185 4.185 4.609 -0.424 RESID 15 (Q): C 176.420 176.420 175.777 0.643 RESID 15 (Q): CA 56.180 56.180 55.520 0.660 RESID 15 (Q): CB 29.110 29.110 28.347 0.763 RESID 15 (Q): H 8.217 8.217 8.951 -0.734 RESID 16 (G): N 108.430 108.430 113.427 -4.997 RESID 16 (G): C 174.140 174.140 172.890 1.250 RESID 16 (G): CA 45.310 45.310 45.193 0.117 RESID 16 (G): H 7.907 7.907 8.131 -0.224 RESID 17 (H): N 117.990 117.990 118.065 -0.075 RESID 17 (H): HA 3.877 3.877 4.856 -0.979 RESID 17 (H): C 174.610 174.610 174.318 0.292 RESID 17 (H): CA 55.430 55.430 54.532 0.897 RESID 17 (H): CB 29.280 29.280 31.235 -1.955 RESID 17 (H): H 8.250 8.250 7.755 0.495 RESID 18 (M): N 121.430 121.430 122.465 -1.035 RESID 18 (M): HA 4.395 4.395 4.647 -0.252 RESID 18 (M): C 175.750 175.750 176.068 -0.318 RESID 18 (M): CA 55.660 55.660 55.121 0.539 RESID 18 (M): CB 32.740 32.740 34.999 -2.259 RESID 18 (M): H 8.320 8.320 8.718 -0.398 RESID 19 (A): N 125.550 125.550 128.682 -3.132 RESID 19 (A): HA 4.272 4.272 4.583 -0.311 RESID 19 (A): C 176.950 176.950 176.625 0.325 RESID 19 (A): CA 52.260 52.260 51.236 1.024 RESID 19 (A): CB 19.130 19.130 17.728 1.402 RESID 19 (A): H 8.262 8.262 9.124 -0.862 RESID 20 (A): N 124.430 124.430 124.435 -0.005 RESID 20 (A): HA 4.536 4.536 4.063 0.473 RESID 20 (A): C 175.390 175.390 175.430 -0.040 RESID 20 (A): CA 50.100 50.100 51.584 -1.484 RESID 20 (A): CB 18.420 18.420 17.510 0.910 RESID 20 (A): H 8.083 8.083 8.130 -0.047 RESID 21 (P): HA 4.450 4.450 4.227 0.223 RESID 21 (P): C 175.770 175.770 176.802 -1.032 RESID 21 (P): CA 55.520 55.520 64.082 -8.562 RESID 21 (P): CB 32.960 32.960 32.148 0.812 RESID 22 (A): N 124.420 124.420 120.951 3.469 RESID 22 (A): HA 4.333 4.333 4.354 -0.021 RESID 22 (A): C 176.920 176.920 176.793 0.127 RESID 22 (A): CA 52.350 52.350 52.379 -0.029 RESID 22 (A): CB 19.190 19.190 19.195 -0.005 RESID 22 (A): H 8.235 8.235 7.731 0.504 RESID 23 (R): N 120.140 120.140 123.002 -2.862 RESID 23 (R): HA 4.343 4.343 4.546 -0.203 RESID 23 (R): C 176.220 176.220 175.178 1.042 RESID 23 (R): CA 57.000 57.000 55.666 1.334 RESID 23 (R): CB 33.490 33.490 32.627 0.863 RESID 23 (R): H 9.271 9.271 8.458 0.813 RESID 24 (F): N 119.130 119.130 117.750 1.380 RESID 24 (F): HA 5.382 5.382 5.767 -0.385 RESID 24 (F): C 175.910 175.910 174.598 1.312 RESID 24 (F): CA 56.850 56.850 56.287 0.563 RESID 24 (F): CB 43.560 43.560 43.835 -0.275 RESID 24 (F): H 9.270 9.270 8.407 0.863 RESID 25 (C): N 116.300 116.300 118.609 -2.309 RESID 25 (C): HA 5.319 5.319 5.401 -0.082 RESID 25 (C): C 172.990 172.990 173.029 -0.039 RESID 25 (C): CA 54.200 54.200 57.276 -3.075 RESID 25 (C): CB 39.740 39.740 30.692 9.048 RESID 25 (C): H 9.254 9.254 9.072 0.182 RESID 26 (V): N 126.290 126.290 125.165 1.125 RESID 26 (V): HA 4.382 4.382 4.458 -0.076 RESID 26 (V): C 174.520 174.520 174.198 0.322 RESID 26 (V): CA 60.740 60.740 60.507 0.233 RESID 26 (V): CB 32.380 32.380 33.119 -0.739 RESID 26 (V): H 9.512 9.512 8.961 0.551 RESID 27 (Y): N 123.620 123.620 125.624 -2.004 RESID 27 (Y): HA 5.144 5.144 5.517 -0.373 RESID 27 (Y): C 175.400 175.400 175.183 0.217 RESID 27 (Y): CA 57.100 57.100 55.437 1.663 RESID 27 (Y): CB 40.860 40.860 41.177 -0.317 RESID 27 (Y): H 8.240 8.240 8.697 -0.457 RESID 28 (Y): N 119.740 119.740 118.378 1.362 RESID 28 (Y): HA 5.273 5.273 5.344 -0.071 RESID 28 (Y): C 174.590 174.590 174.635 -0.045 RESID 28 (Y): CA 56.900 56.900 56.213 0.687 RESID 28 (Y): CB 44.090 44.090 42.657 1.433 RESID 28 (Y): H 9.448 9.448 9.190 0.258 RESID 29 (D): N 118.650 118.650 122.533 -3.883 RESID 29 (D): HA 5.255 5.255 5.366 -0.111 RESID 29 (D): C 177.670 177.670 175.840 1.830 RESID 29 (D): CA 52.800 52.800 53.422 -0.622 RESID 29 (D): CB 41.350 41.350 42.513 -1.163 RESID 29 (D): H 8.995 8.995 9.012 -0.017 RESID 30 (G): N 114.740 114.740 115.398 -0.658 RESID 30 (G): C 173.320 173.320 172.473 0.847 RESID 30 (G): CA 44.110 44.110 45.464 -1.354 RESID 30 (G): H 9.046 9.046 9.005 0.041 RESID 31 (H): N 113.880 113.880 115.527 -1.647 RESID 31 (H): HA 4.493 4.493 4.626 -0.133 RESID 31 (H): C 175.230 175.230 174.547 0.683 RESID 31 (H): CA 55.980 55.980 55.900 0.080 RESID 31 (H): CB 30.630 30.630 30.163 0.467 RESID 31 (H): H 8.306 8.306 8.607 -0.301 RESID 32 (L): N 124.060 124.060 121.846 2.214 RESID 32 (L): HA 4.824 4.824 4.631 0.193 RESID 32 (L): C 176.030 176.030 174.331 1.699 RESID 32 (L): CA 52.080 52.080 50.547 1.533 RESID 32 (L): CB 41.540 41.540 44.884 -3.344 RESID 32 (L): H 8.477 8.477 7.267 1.210 RESID 33 (P): HA 3.753 3.753 4.170 -0.417 RESID 33 (P): C 177.880 177.880 177.013 0.867 RESID 33 (P): CA 65.500 65.500 63.918 1.582 RESID 33 (P): CB 31.770 31.770 32.287 -0.517 RESID 34 (A): N 115.220 115.220 120.472 -5.252 RESID 34 (A): HA 4.193 4.193 4.364 -0.171 RESID 34 (A): C 179.120 179.120 178.212 0.908 RESID 34 (A): CA 54.610 54.610 53.819 0.791 RESID 34 (A): CB 19.430 19.430 19.138 0.292 RESID 34 (A): H 8.193 8.193 7.814 0.379 RESID 35 (T): N 102.120 102.120 110.218 -8.098 RESID 35 (T): HA 4.597 4.597 4.375 0.222 RESID 35 (T): C 175.610 175.610 175.178 0.432 RESID 35 (T): CA 60.400 60.400 61.028 -0.628 RESID 35 (T): CB 70.550 70.550 69.794 0.756 RESID 35 (T): H 7.187 7.187 7.479 -0.292 RESID 36 (R): N 122.520 122.520 122.075 0.445 RESID 36 (R): HA 4.763 4.763 4.394 0.369 RESID 36 (R): C 175.220 175.220 175.660 -0.440 RESID 36 (R): CA 56.090 56.090 54.858 1.232 RESID 36 (R): CB 29.880 29.880 31.212 -1.331 RESID 36 (R): H 7.918 7.918 7.439 0.479 RESID 37 (V): N 122.110 122.110 122.001 0.109 RESID 37 (V): HA 4.341 4.341 4.331 0.010 RESID 37 (V): C 175.690 175.690 174.978 0.712 RESID 37 (V): CA 61.330 61.330 60.611 0.720 RESID 37 (V): CB 35.050 35.050 32.664 2.386 RESID 37 (V): H 8.603 8.603 8.771 -0.168 RESID 38 (L): N 130.470 130.470 130.184 0.286 RESID 38 (L): HA 3.769 3.769 4.358 -0.589 RESID 38 (L): C 176.510 176.510 176.116 0.394 RESID 38 (L): CA 57.370 57.370 56.190 1.180 RESID 38 (L): CB 41.820 41.820 41.569 0.251 RESID 38 (L): H 8.708 8.708 8.891 -0.183 RESID 39 (L): N 126.440 126.440 129.134 -2.694 RESID 39 (L): HA 4.627 4.627 4.395 0.232 RESID 39 (L): C 176.800 176.800 177.293 -0.493 RESID 39 (L): CA 55.730 55.730 56.092 -0.362 RESID 39 (L): CB 42.330 42.330 42.977 -0.647 RESID 39 (L): H 9.254 9.254 9.051 0.203 RESID 40 (M): N 114.550 114.550 111.457 3.093 RESID 40 (M): HA 4.471 4.471 4.730 -0.259 RESID 40 (M): C 173.750 173.750 173.598 0.152 RESID 40 (M): CA 56.040 56.040 54.856 1.184 RESID 40 (M): CB 36.880 36.880 35.241 1.639 RESID 40 (M): H 7.054 7.054 7.538 -0.484 RESID 41 (Y): N 123.270 123.270 119.065 4.205 RESID 41 (Y): HA 4.813 4.813 5.770 -0.957 RESID 41 (Y): C 175.680 175.680 176.322 -0.642 RESID 41 (Y): CA 57.940 57.940 57.076 0.864 RESID 41 (Y): CB 39.460 39.460 39.908 -0.449 RESID 41 (Y): H 8.563 8.563 8.496 0.067 RESID 42 (V): N 123.930 123.930 122.333 1.597 RESID 42 (V): HA 4.409 4.409 4.436 -0.027 RESID 42 (V): C 175.600 175.600 174.655 0.945 RESID 42 (V): CA 61.480 61.480 60.900 0.580 RESID 42 (V): CB 35.310 35.310 35.296 0.014 RESID 42 (V): H 9.442 9.442 9.183 0.259 RESID 43 (R): N 129.290 129.290 127.127 2.163 RESID 43 (R): HA 3.924 3.924 4.275 -0.351 RESID 43 (R): C 177.010 177.010 176.169 0.841 RESID 43 (R): CA 56.760 56.760 55.359 1.401 RESID 43 (R): CB 29.980 29.980 30.055 -0.076 RESID 43 (R): H 8.940 8.940 8.924 0.016 RESID 44 (I): N 128.260 128.260 127.910 0.350 RESID 44 (I): HA 3.686 3.686 3.612 0.074 RESID 44 (I): C 177.020 177.020 176.487 0.533 RESID 44 (I): CA 64.930 64.930 63.655 1.275 RESID 44 (I): CB 37.240 37.240 37.297 -0.057 RESID 44 (I): H 8.345 8.345 8.594 -0.249 RESID 45 (G): N 115.530 115.530 115.468 0.062 RESID 45 (G): C 174.860 174.860 173.923 0.937 RESID 45 (G): CA 44.240 44.240 44.858 -0.618 RESID 45 (G): H 9.423 9.423 8.980 0.443 RESID 46 (T): N 111.410 111.410 112.188 -0.778 RESID 46 (T): HA 4.974 4.974 4.710 0.264 RESID 46 (T): C 172.310 172.310 173.277 -0.967 RESID 46 (T): CA 60.280 60.280 59.505 0.775 RESID 46 (T): CB 72.160 72.160 71.711 0.449 RESID 46 (T): H 7.925 7.925 7.851 0.074 RESID 47 (T): N 109.430 109.430 112.875 -3.445 RESID 47 (T): HA 5.383 5.383 5.230 0.153 RESID 47 (T): C 174.560 174.560 173.994 0.566 RESID 47 (T): CA 59.240 59.240 60.484 -1.244 RESID 47 (T): CB 71.840 71.840 70.495 1.345 RESID 47 (T): H 7.784 7.784 8.239 -0.455 RESID 48 (A): N 122.630 122.630 125.411 -2.781 RESID 48 (A): HA 4.658 4.658 4.641 0.017 RESID 48 (A): C 175.620 175.620 175.265 0.355 RESID 48 (A): CA 51.600 51.600 51.530 0.070 RESID 48 (A): CB 24.410 24.410 22.205 2.205 RESID 48 (A): H 8.681 8.681 8.993 -0.312 RESID 49 (T): N 116.020 116.020 117.231 -1.211 RESID 49 (T): HA 4.914 4.914 5.080 -0.166 RESID 49 (T): C 174.400 174.400 174.295 0.105 RESID 49 (T): CA 62.320 62.320 61.300 1.020 RESID 49 (T): CB 69.260 69.260 68.876 0.383 RESID 49 (T): H 8.347 8.347 8.522 -0.175 RESID 50 (I): N 126.050 126.050 128.598 -2.548 RESID 50 (I): HA 4.436 4.436 4.351 0.085 RESID 50 (I): C 175.080 175.080 175.488 -0.408 RESID 50 (I): CA 59.510 59.510 58.952 0.558 RESID 50 (I): CB 40.670 40.670 38.901 1.769 RESID 50 (I): H 9.199 9.199 8.928 0.271 RESID 51 (T): N 120.630 120.630 122.772 -2.142 RESID 51 (T): HA 5.312 5.312 5.341 -0.029 RESID 51 (T): C 174.250 174.250 173.242 1.008 RESID 51 (T): CA 61.030 61.030 61.067 -0.037 RESID 51 (T): CB 69.850 69.850 70.204 -0.354 RESID 51 (T): H 8.500 8.500 8.594 -0.094 RESID 52 (A): N 127.710 127.710 127.951 -0.241 RESID 52 (A): HA 4.711 4.711 4.871 -0.160 RESID 52 (A): C 176.530 176.530 176.700 -0.170 RESID 52 (A): CA 51.980 51.980 51.957 0.023 RESID 52 (A): CB 22.720 22.720 21.904 0.816 RESID 52 (A): H 9.202 9.202 9.205 -0.003 RESID 53 (R): N 118.780 118.780 122.227 -3.447 RESID 53 (R): HA 3.856 3.856 3.938 -0.082 RESID 53 (R): C 177.070 177.070 175.903 1.167 RESID 53 (R): CA 57.030 57.030 56.589 0.441 RESID 53 (R): CB 27.040 27.040 27.913 -0.873 RESID 53 (R): H 9.303 9.303 9.180 0.123 RESID 54 (G): N 104.070 104.070 103.073 0.997 RESID 54 (G): C 174.110 174.110 173.855 0.255 RESID 54 (G): CA 45.360 45.360 45.004 0.356 RESID 54 (G): H 8.714 8.714 8.387 0.327 RESID 55 (H): N 119.170 119.170 121.063 -1.893 RESID 55 (H): HA 4.776 4.776 4.499 0.277 RESID 55 (H): C 172.310 172.310 173.519 -1.209 RESID 55 (H): CA 54.030 54.030 55.233 -1.204 RESID 55 (H): CB 32.100 32.100 30.676 1.424 RESID 55 (H): H 8.227 8.227 8.281 -0.054 RESID 56 (E): N 119.640 119.640 124.085 -4.445 RESID 56 (E): HA 5.087 5.087 5.084 0.003 RESID 56 (E): C 176.150 176.150 175.461 0.689 RESID 56 (E): CA 55.090 55.090 54.935 0.155 RESID 56 (E): CB 31.780 31.780 30.434 1.346 RESID 56 (E): H 8.024 8.024 8.638 -0.614 RESID 57 (F): N 121.660 121.660 125.187 -3.527 RESID 57 (F): HA 4.774 4.774 4.672 0.102 RESID 57 (F): C 173.930 173.930 174.879 -0.949 RESID 57 (F): CA 56.470 56.470 56.522 -0.052 RESID 57 (F): CB 41.450 41.450 40.559 0.891 RESID 57 (F): H 9.219 9.219 9.175 0.044 RESID 58 (E): N 125.630 125.630 126.955 -1.325 RESID 58 (E): HA 5.224 5.224 4.978 0.246 RESID 58 (E): C 175.820 175.820 175.860 -0.040 RESID 58 (E): CA 55.460 55.460 55.468 -0.008 RESID 58 (E): CB 29.950 29.950 30.560 -0.610 RESID 58 (E): H 8.597 8.597 8.968 -0.371 RESID 59 (V): N 120.690 120.690 122.603 -1.913 RESID 59 (V): HA 5.415 5.415 4.470 0.945 RESID 59 (V): C 174.790 174.790 173.788 1.002 RESID 59 (V): CA 58.550 58.550 59.983 -1.433 RESID 59 (V): CB 34.150 34.150 34.878 -0.728 RESID 59 (V): H 8.809 8.809 9.026 -0.217 RESID 60 (E): N 118.570 118.570 124.032 -5.462 RESID 60 (E): HA 4.617 4.617 4.890 -0.273 RESID 60 (E): C 176.050 176.050 175.512 0.538 RESID 60 (E): CA 54.180 54.180 54.023 0.158 RESID 60 (E): CB 32.050 32.050 32.763 -0.713 RESID 60 (E): H 8.024 8.024 8.433 -0.409 RESID 61 (A): N 132.630 132.630 132.192 0.438 RESID 61 (A): HA 4.699 4.699 4.484 0.215 RESID 61 (A): C 176.260 176.260 177.295 -1.035 RESID 61 (A): CA 50.520 50.520 51.813 -1.293 RESID 61 (A): CB 17.710 17.710 18.920 -1.210 RESID 61 (A): H 8.230 8.230 8.903 -0.673 RESID 62 (K): N 126.080 126.080 124.523 1.557 RESID 62 (K): HA 3.998 3.998 4.136 -0.138 RESID 62 (K): C 177.030 177.030 176.896 0.134 RESID 62 (K): CA 59.590 59.590 58.049 1.541 RESID 62 (K): CB 34.540 34.540 32.790 1.750 RESID 62 (K): H 9.070 9.070 8.101 0.969 RESID 63 (D): N 110.550 110.550 116.972 -6.422 RESID 63 (D): HA 4.386 4.386 4.831 -0.445 RESID 63 (D): C 175.810 175.810 176.684 -0.874 RESID 63 (D): CA 53.150 53.150 52.436 0.714 RESID 63 (D): CB 41.250 41.250 43.636 -2.386 RESID 63 (D): H 7.507 7.507 7.850 -0.343 RESID 64 (Q): N 112.740 112.740 120.709 -7.969 RESID 64 (Q): HA 4.100 4.100 4.114 -0.014 RESID 64 (Q): C 175.950 175.950 175.808 0.142 RESID 64 (Q): CA 57.690 57.690 57.504 0.186 RESID 64 (Q): CB 27.840 27.840 27.793 0.047 RESID 64 (Q): H 8.410 8.410 8.734 -0.324 RESID 65 (N): N 117.790 117.790 116.582 1.208 RESID 65 (N): HA 4.579 4.579 4.742 -0.163 RESID 65 (N): C 177.250 177.250 175.198 2.052 RESID 65 (N): CA 55.120 55.120 52.643 2.477 RESID 65 (N): CB 37.910 37.910 39.563 -1.653 RESID 65 (N): H 8.747 8.747 7.935 0.812 RESID 66 (C): N 112.640 112.640 117.807 -5.167 RESID 66 (C): HA 4.425 4.425 4.174 0.251 RESID 66 (C): C 174.970 174.970 174.136 0.834 RESID 66 (C): CA 55.130 55.130 59.098 -3.968 RESID 66 (C): CB 36.160 36.160 24.512 11.648 RESID 66 (C): H 8.527 8.527 7.857 0.670 RESID 67 (K): N 116.240 116.240 122.540 -6.300 RESID 67 (K): HA 4.177 4.177 4.308 -0.131 RESID 67 (K): C 178.480 178.480 175.576 2.904 RESID 67 (K): CA 56.860 56.860 54.939 1.921 RESID 67 (K): CB 32.120 32.120 31.989 0.131 RESID 67 (K): H 8.014 8.014 7.928 0.086 RESID 68 (V): N 126.980 126.980 127.345 -0.365 RESID 68 (V): HA 3.675 3.675 4.165 -0.490 RESID 68 (V): C 174.460 174.460 174.108 0.352 RESID 68 (V): CA 64.750 64.750 61.786 2.964 RESID 68 (V): CB 30.160 30.160 31.629 -1.469 RESID 68 (V): H 8.967 8.967 7.854 1.113 RESID 69 (I): N 132.540 132.540 128.666 3.874 RESID 69 (I): HA 4.179 4.179 4.723 -0.544 RESID 69 (I): C 175.060 175.060 175.796 -0.736 RESID 69 (I): CA 60.560 60.560 59.601 0.959 RESID 69 (I): CB 41.490 41.490 40.543 0.947 RESID 69 (I): H 8.689 8.689 7.700 0.989 RESID 70 (L): N 125.290 125.290 127.080 -1.790 RESID 70 (L): HA 5.298 5.298 4.647 0.651 RESID 70 (L): C 180.800 180.800 179.235 1.565 RESID 70 (L): CA 53.190 53.190 55.184 -1.994 RESID 70 (L): CB 41.150 41.150 42.466 -1.316 RESID 70 (L): H 8.829 8.829 9.274 -0.445 RESID 71 (T): N 115.510 115.510 112.657 2.853 RESID 71 (T): HA 4.094 4.094 4.245 -0.151 RESID 71 (T): C 176.240 176.240 175.770 0.470 RESID 71 (T): CA 63.950 63.950 64.513 -0.562 RESID 71 (T): CB 68.280 68.280 68.633 -0.353 RESID 71 (T): H 8.546 8.546 8.426 0.120 RESID 72 (N): N 117.010 117.010 119.181 -2.171 RESID 72 (N): HA 4.564 4.564 4.754 -0.190 RESID 72 (N): C 177.340 177.340 175.955 1.385 RESID 72 (N): CA 52.710 52.710 53.302 -0.592 RESID 72 (N): CB 37.220 37.220 38.194 -0.974 RESID 72 (N): H 8.162 8.162 8.210 -0.048 RESID 73 (G): N 106.660 106.660 105.984 0.676 RESID 73 (G): C 175.020 175.020 173.545 1.475 RESID 73 (G): CA 45.700 45.700 45.656 0.044 RESID 73 (G): H 7.985 7.985 7.779 0.206 RESID 74 (K): N 120.730 120.730 118.972 1.758 RESID 74 (K): HA 4.298 4.298 4.663 -0.365 RESID 74 (K): C 175.720 175.720 175.684 0.036 RESID 74 (K): CA 55.730 55.730 54.224 1.506 RESID 74 (K): CB 32.490 32.490 34.115 -1.625 RESID 74 (K): H 7.820 7.820 7.936 -0.116 RESID 75 (Q): N 119.590 119.590 120.210 -0.620 RESID 75 (Q): HA 4.156 4.156 5.029 -0.873 RESID 75 (Q): C 176.490 176.490 175.943 0.547 RESID 75 (Q): CA 55.580 55.580 55.480 0.100 RESID 75 (Q): CB 29.020 29.020 30.362 -1.342 RESID 75 (Q): H 8.273 8.273 8.556 -0.283 RESID 76 (A): N 129.340 129.340 122.628 6.712 RESID 76 (A): HA 4.166 4.166 4.446 -0.280 RESID 76 (A): C 174.920 174.920 175.248 -0.328 RESID 76 (A): CA 50.080 50.080 49.736 0.344 RESID 76 (A): CB 17.880 17.880 18.020 -0.140 RESID 76 (A): H 8.698 8.698 8.305 0.393 RESID 77 (P): HA 4.237 4.237 4.095 0.142 RESID 77 (P): C 178.170 178.170 176.802 1.368 RESID 77 (P): CA 62.170 62.170 62.177 -0.007 RESID 77 (P): CB 31.470 31.470 31.237 0.233 RESID 78 (D): N 121.040 121.040 120.661 0.379 RESID 78 (D): HA 4.217 4.217 4.340 -0.123 RESID 78 (D): C 176.610 176.610 177.517 -0.907 RESID 78 (D): CA 56.500 56.500 57.264 -0.764 RESID 78 (D): CB 40.530 40.530 40.773 -0.243 RESID 78 (D): H 8.607 8.607 8.585 0.022 RESID 79 (W): N 114.440 114.440 114.860 -0.420 RESID 79 (W): HA 4.492 4.492 4.561 -0.069 RESID 79 (W): C 175.280 175.280 175.276 0.004 RESID 79 (W): CA 54.630 54.630 56.289 -1.659 RESID 79 (W): CB 29.140 29.140 29.094 0.046 RESID 79 (W): H 6.768 6.768 7.727 -0.959 RESID 80 (L): N 123.450 123.450 123.931 -0.481 RESID 80 (L): HA 4.761 4.761 4.931 -0.170 RESID 80 (L): C 174.270 174.270 175.588 -1.318 RESID 80 (L): CA 54.850 54.850 53.459 1.391 RESID 80 (L): CB 41.890 41.890 41.539 0.351 RESID 80 (L): H 6.577 6.577 6.793 -0.216 RESID 81 (A): N 130.910 130.910 130.169 0.741 RESID 81 (A): HA 4.667 4.667 4.663 0.004 RESID 81 (A): C 175.210 175.210 175.446 -0.236 RESID 81 (A): CA 50.310 50.310 50.800 -0.490 RESID 81 (A): CB 23.270 23.270 21.947 1.323 RESID 81 (A): H 9.037 9.037 9.039 -0.002 RESID 82 (A): N 119.120 119.120 124.694 -5.574 RESID 82 (A): HA 5.677 5.677 5.245 0.432 RESID 82 (A): C 177.280 177.280 175.825 1.455 RESID 82 (A): CA 51.010 51.010 50.586 0.424 RESID 82 (A): CB 22.240 22.240 21.616 0.623 RESID 82 (A): H 8.159 8.159 8.271 -0.112 RESID 83 (E): N 116.910 116.910 121.410 -4.500 RESID 83 (E): HA 4.938 4.938 4.865 0.073 RESID 83 (E): C 172.560 172.560 173.928 -1.368 RESID 83 (E): CA 53.010 53.010 52.649 0.361 RESID 83 (E): CB 32.470 32.470 31.988 0.482 RESID 83 (E): H 8.614 8.614 8.577 0.037 RESID 84 (P): HA 5.513 5.513 4.692 0.821 RESID 84 (P): C 177.340 177.340 175.668 1.672 RESID 84 (P): CA 62.930 62.930 63.247 -0.317 RESID 84 (P): CB 32.420 32.420 32.160 0.259 N HA C CA CB H RESID 9 (R): -2.864 -0.121 1.486 0.615 -1.086 -0.049 RESID 10 (E): -2.549 -0.080 0.234 0.700 0.206 -0.042 RESID 11 (N): -3.266 -0.012 1.039 0.101 -0.188 -0.334 RESID 12 (L): 1.084 -0.180 2.634 1.716 0.587 0.571 RESID 13 (Y): -6.080 0.084 0.900 0.064 -1.317 -0.076 RESID 14 (F): -3.461 -0.082 0.722 1.240 -0.277 0.187 RESID 15 (Q): -4.263 -0.424 0.643 0.660 0.763 -0.734 RESID 16 (G): -4.997 ----- 1.250 0.117 ----- -0.224 RESID 17 (H): -0.075 -0.979 0.292 0.897 -1.955 0.495 RESID 18 (M): -1.035 -0.252 -0.318 0.539 -2.259 -0.398 RESID 19 (A): -3.132 -0.311 0.325 1.024 1.402 -0.862 RESID 20 (A): -0.005 0.473 -0.040 -1.484 0.910 -0.047 RESID 21 (P): ----- 0.223 -1.032 -8.562 0.812 ----- RESID 22 (A): 3.469 -0.021 0.127 -0.029 -0.005 0.504 RESID 23 (R): -2.862 -0.203 1.042 1.334 0.863 0.813 RESID 24 (F): 1.380 -0.385 1.312 0.563 -0.275 0.863 RESID 25 (C): -2.309 -0.082 -0.039 -3.075 9.048 0.182 RESID 26 (V): 1.125 -0.076 0.322 0.233 -0.739 0.551 RESID 27 (Y): -2.004 -0.373 0.217 1.663 -0.317 -0.457 RESID 28 (Y): 1.362 -0.071 -0.045 0.687 1.433 0.258 RESID 29 (D): -3.883 -0.111 1.830 -0.622 -1.163 -0.017 RESID 30 (G): -0.658 ----- 0.847 -1.354 ----- 0.041 RESID 31 (H): -1.647 -0.133 0.683 0.080 0.467 -0.301 RESID 32 (L): 2.214 0.193 1.699 1.533 -3.344 1.210 RESID 33 (P): ----- -0.417 0.867 1.582 -0.517 ----- RESID 34 (A): -5.252 -0.171 0.908 0.791 0.292 0.379 RESID 35 (T): -8.098 0.222 0.432 -0.628 0.756 -0.292 RESID 36 (R): 0.445 0.369 -0.440 1.232 -1.331 0.479 RESID 37 (V): 0.109 0.010 0.712 0.720 2.386 -0.168 RESID 38 (L): 0.286 -0.589 0.394 1.180 0.251 -0.183 RESID 39 (L): -2.694 0.232 -0.493 -0.362 -0.647 0.203 RESID 40 (M): 3.093 -0.259 0.152 1.184 1.639 -0.484 RESID 41 (Y): 4.205 -0.957 -0.642 0.864 -0.449 0.067 RESID 42 (V): 1.597 -0.027 0.945 0.580 0.014 0.259 RESID 43 (R): 2.163 -0.351 0.841 1.401 -0.076 0.016 RESID 44 (I): 0.350 0.074 0.533 1.275 -0.057 -0.249 RESID 45 (G): 0.062 ----- 0.937 -0.618 ----- 0.443 RESID 46 (T): -0.778 0.264 -0.967 0.775 0.449 0.074 RESID 47 (T): -3.445 0.153 0.566 -1.244 1.345 -0.455 RESID 48 (A): -2.781 0.017 0.355 0.070 2.205 -0.312 RESID 49 (T): -1.211 -0.166 0.105 1.020 0.383 -0.175 RESID 50 (I): -2.548 0.085 -0.408 0.558 1.769 0.271 RESID 51 (T): -2.142 -0.029 1.008 -0.037 -0.354 -0.094 RESID 52 (A): -0.241 -0.160 -0.170 0.023 0.816 -0.003 RESID 53 (R): -3.447 -0.082 1.167 0.441 -0.873 0.123 RESID 54 (G): 0.997 ----- 0.255 0.356 ----- 0.327 RESID 55 (H): -1.893 0.277 -1.209 -1.204 1.424 -0.054 RESID 56 (E): -4.445 0.003 0.689 0.155 1.346 -0.614 RESID 57 (F): -3.527 0.102 -0.949 -0.052 0.891 0.044 RESID 58 (E): -1.325 0.246 -0.040 -0.008 -0.610 -0.371 RESID 59 (V): -1.913 0.945 1.002 -1.433 -0.728 -0.217 RESID 60 (E): -5.462 -0.273 0.538 0.158 -0.713 -0.409 RESID 61 (A): 0.438 0.215 -1.035 -1.293 -1.210 -0.673 RESID 62 (K): 1.557 -0.138 0.134 1.541 1.750 0.969 RESID 63 (D): -6.422 -0.445 -0.874 0.714 -2.386 -0.343 RESID 64 (Q): -7.969 -0.014 0.142 0.186 0.047 -0.324 RESID 65 (N): 1.208 -0.163 2.052 2.477 -1.653 0.812 RESID 66 (C): -5.167 0.251 0.834 -3.968 11.648 0.670 RESID 67 (K): -6.300 -0.131 2.904 1.921 0.131 0.086 RESID 68 (V): -0.365 -0.490 0.352 2.964 -1.469 1.113 RESID 69 (I): 3.874 -0.544 -0.736 0.959 0.947 0.989 RESID 70 (L): -1.790 0.651 1.565 -1.994 -1.316 -0.445 RESID 71 (T): 2.853 -0.151 0.470 -0.562 -0.353 0.120 RESID 72 (N): -2.171 -0.190 1.385 -0.592 -0.974 -0.048 RESID 73 (G): 0.676 ----- 1.475 0.044 ----- 0.206 RESID 74 (K): 1.758 -0.365 0.036 1.506 -1.625 -0.116 RESID 75 (Q): -0.620 -0.873 0.547 0.100 -1.342 -0.283 RESID 76 (A): 6.712 -0.280 -0.328 0.344 -0.140 0.393 RESID 77 (P): ----- 0.142 1.368 -0.007 0.233 ----- RESID 78 (D): 0.379 -0.123 -0.907 -0.764 -0.243 0.022 RESID 79 (W): -0.420 -0.069 0.004 -1.659 0.046 -0.959 RESID 80 (L): -0.481 -0.170 -1.318 1.391 0.351 -0.216 RESID 81 (A): 0.741 0.004 -0.236 -0.490 1.323 -0.002 RESID 82 (A): -5.574 0.432 1.455 0.424 0.623 -0.112 RESID 83 (E): -4.500 0.073 -1.368 0.361 0.482 0.037 RESID 84 (P): ----- 0.821 1.672 -0.317 0.259 ----- DATA CS_STAT_INFO N RMS: 3.199 ppm Count: 73 Average Difference: 1.285 +/- 2.950 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 82 Average Difference: 0.035 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 77 Average Difference: -0.438 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 1.515 ppm Count: 77 Average Difference: -0.140 +/- 1.518 ppm DATA CS_STAT_INFO CB RMS: 2.075 ppm Count: 71 Average Difference: -0.258 +/- 2.073 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 73 Average Difference: -0.036 +/- 0.453 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 111.012 -0.292 RESID 8 (G): C 174.650 174.650 173.296 1.354 RESID 8 (G): CA 45.470 45.470 45.427 0.043 RESID 8 (G): H 8.462 8.462 8.507 -0.045 RESID 9 (R): N 120.430 120.430 122.678 -2.248 RESID 9 (R): HA 4.318 4.318 4.348 -0.030 RESID 9 (R): C 176.790 176.790 175.279 1.511 RESID 9 (R): CA 56.340 56.340 56.008 0.332 RESID 9 (R): CB 30.530 30.530 29.608 0.923 RESID 9 (R): H 8.206 8.206 8.482 -0.276 RESID 10 (E): N 121.220 121.220 121.908 -0.688 RESID 10 (E): HA 4.210 4.210 4.332 -0.122 RESID 10 (E): C 176.600 176.600 175.533 1.067 RESID 10 (E): CA 57.270 57.270 56.059 1.211 RESID 10 (E): CB 29.780 29.780 30.374 -0.594 RESID 10 (E): H 8.562 8.562 8.007 0.555 RESID 11 (N): N 118.900 118.900 121.949 -3.049 RESID 11 (N): HA 4.670 4.670 4.579 0.091 RESID 11 (N): C 175.420 175.420 173.631 1.789 RESID 11 (N): CA 53.450 53.450 53.070 0.380 RESID 11 (N): CB 38.710 38.710 40.175 -1.466 RESID 11 (N): H 8.337 8.337 8.362 -0.025 RESID 12 (L): N 121.830 121.830 127.211 -5.381 RESID 12 (L): HA 4.192 4.192 3.888 0.304 RESID 12 (L): C 177.290 177.290 175.776 1.514 RESID 12 (L): CA 55.630 55.630 55.180 0.450 RESID 12 (L): CB 42.260 42.260 41.728 0.532 RESID 12 (L): H 7.988 7.988 8.070 -0.082 RESID 13 (Y): N 119.550 119.550 125.735 -6.185 RESID 13 (Y): HA 4.498 4.498 4.150 0.348 RESID 13 (Y): C 175.950 175.950 176.093 -0.143 RESID 13 (Y): CA 57.930 57.930 57.505 0.425 RESID 13 (Y): CB 38.590 38.590 38.800 -0.210 RESID 13 (Y): H 7.966 7.966 7.621 0.345 RESID 14 (F): N 121.130 121.130 123.929 -2.799 RESID 14 (F): HA 4.524 4.524 4.566 -0.042 RESID 14 (F): C 175.820 175.820 176.356 -0.536 RESID 14 (F): CA 57.950 57.950 57.994 -0.044 RESID 14 (F): CB 39.510 39.510 37.888 1.622 RESID 14 (F): H 8.006 8.006 8.539 -0.533 RESID 15 (Q): N 121.840 121.840 125.788 -3.948 RESID 15 (Q): HA 4.185 4.185 4.577 -0.392 RESID 15 (Q): C 176.420 176.420 175.742 0.678 RESID 15 (Q): CA 56.180 56.180 55.191 0.989 RESID 15 (Q): CB 29.110 29.110 28.508 0.602 RESID 15 (Q): H 8.217 8.217 8.572 -0.355 RESID 16 (G): N 108.430 108.430 108.918 -0.488 RESID 16 (G): C 174.140 174.140 174.258 -0.118 RESID 16 (G): CA 45.310 45.310 44.375 0.935 RESID 16 (G): H 7.907 7.907 8.319 -0.412 RESID 17 (H): N 117.990 117.990 122.337 -4.347 RESID 17 (H): HA 3.877 3.877 4.594 -0.717 RESID 17 (H): C 174.610 174.610 174.394 0.216 RESID 17 (H): CA 55.430 55.430 56.033 -0.604 RESID 17 (H): CB 29.280 29.280 28.758 0.522 RESID 17 (H): H 8.250 8.250 8.606 -0.356 RESID 18 (M): N 121.430 121.430 123.853 -2.423 RESID 18 (M): HA 4.395 4.395 4.565 -0.170 RESID 18 (M): C 175.750 175.750 176.107 -0.357 RESID 18 (M): CA 55.660 55.660 54.064 1.596 RESID 18 (M): CB 32.740 32.740 33.418 -0.678 RESID 18 (M): H 8.320 8.320 7.805 0.515 RESID 19 (A): N 125.550 125.550 121.138 4.412 RESID 19 (A): HA 4.272 4.272 4.283 -0.011 RESID 19 (A): C 176.950 176.950 176.090 0.860 RESID 19 (A): CA 52.260 52.260 52.402 -0.142 RESID 19 (A): CB 19.130 19.130 18.802 0.328 RESID 19 (A): H 8.262 8.262 8.282 -0.020 RESID 20 (A): N 124.430 124.430 118.575 5.855 RESID 20 (A): HA 4.536 4.536 4.022 0.514 RESID 20 (A): C 175.390 175.390 175.822 -0.432 RESID 20 (A): CA 50.100 50.100 51.873 -1.773 RESID 20 (A): CB 18.420 18.420 17.387 1.033 RESID 20 (A): H 8.083 8.083 7.563 0.520 RESID 21 (P): HA 4.450 4.450 4.286 0.164 RESID 21 (P): C 175.770 175.770 176.348 -0.578 RESID 21 (P): CA 55.520 55.520 64.195 -8.675 RESID 21 (P): CB 32.960 32.960 32.193 0.767 RESID 22 (A): N 124.420 124.420 119.385 5.035 RESID 22 (A): HA 4.333 4.333 4.398 -0.065 RESID 22 (A): C 176.920 176.920 176.181 0.739 RESID 22 (A): CA 52.350 52.350 51.059 1.291 RESID 22 (A): CB 19.190 19.190 20.830 -1.640 RESID 22 (A): H 8.235 8.235 7.352 0.883 RESID 23 (R): N 120.140 120.140 120.288 -0.148 RESID 23 (R): HA 4.343 4.343 4.513 -0.170 RESID 23 (R): C 176.220 176.220 175.788 0.432 RESID 23 (R): CA 57.000 57.000 56.433 0.567 RESID 23 (R): CB 33.490 33.490 32.982 0.508 RESID 23 (R): H 9.271 9.271 8.738 0.533 RESID 24 (F): N 119.130 119.130 117.536 1.594 RESID 24 (F): HA 5.382 5.382 5.719 -0.337 RESID 24 (F): C 175.910 175.910 174.328 1.582 RESID 24 (F): CA 56.850 56.850 56.120 0.730 RESID 24 (F): CB 43.560 43.560 43.479 0.081 RESID 24 (F): H 9.270 9.270 8.359 0.911 RESID 25 (C): N 116.300 116.300 119.379 -3.079 RESID 25 (C): HA 5.319 5.319 5.312 0.007 RESID 25 (C): C 172.990 172.990 174.205 -1.215 RESID 25 (C): CA 54.200 54.200 57.715 -3.515 RESID 25 (C): CB 39.740 39.740 29.461 10.279 RESID 25 (C): H 9.254 9.254 9.397 -0.143 RESID 26 (V): N 126.290 126.290 123.646 2.644 RESID 26 (V): HA 4.382 4.382 4.458 -0.076 RESID 26 (V): C 174.520 174.520 175.054 -0.534 RESID 26 (V): CA 60.740 60.740 61.250 -0.510 RESID 26 (V): CB 32.380 32.380 32.456 -0.076 RESID 26 (V): H 9.512 9.512 9.106 0.406 RESID 27 (Y): N 123.620 123.620 127.335 -3.715 RESID 27 (Y): HA 5.144 5.144 5.435 -0.291 RESID 27 (Y): C 175.400 175.400 175.218 0.182 RESID 27 (Y): CA 57.100 57.100 56.350 0.750 RESID 27 (Y): CB 40.860 40.860 40.138 0.722 RESID 27 (Y): H 8.240 8.240 8.869 -0.629 RESID 28 (Y): N 119.740 119.740 120.323 -0.583 RESID 28 (Y): HA 5.273 5.273 5.314 -0.041 RESID 28 (Y): C 174.590 174.590 174.717 -0.127 RESID 28 (Y): CA 56.900 56.900 56.416 0.484 RESID 28 (Y): CB 44.090 44.090 42.785 1.305 RESID 28 (Y): H 9.448 9.448 9.252 0.196 RESID 29 (D): N 118.650 118.650 123.455 -4.805 RESID 29 (D): HA 5.255 5.255 4.987 0.268 RESID 29 (D): C 177.670 177.670 175.992 1.678 RESID 29 (D): CA 52.800 52.800 54.467 -1.667 RESID 29 (D): CB 41.350 41.350 41.975 -0.625 RESID 29 (D): H 8.995 8.995 9.121 -0.126 RESID 30 (G): N 114.740 114.740 114.696 0.044 RESID 30 (G): C 173.320 173.320 172.323 0.997 RESID 30 (G): CA 44.110 44.110 45.045 -0.935 RESID 30 (G): H 9.046 9.046 9.020 0.026 RESID 31 (H): N 113.880 113.880 116.171 -2.291 RESID 31 (H): HA 4.493 4.493 4.632 -0.139 RESID 31 (H): C 175.230 175.230 174.709 0.521 RESID 31 (H): CA 55.980 55.980 55.508 0.472 RESID 31 (H): CB 30.630 30.630 30.380 0.250 RESID 31 (H): H 8.306 8.306 8.503 -0.197 RESID 32 (L): N 124.060 124.060 123.849 0.211 RESID 32 (L): HA 4.824 4.824 4.619 0.205 RESID 32 (L): C 176.030 176.030 176.230 -0.200 RESID 32 (L): CA 52.080 52.080 50.685 1.395 RESID 32 (L): CB 41.540 41.540 43.163 -1.623 RESID 32 (L): H 8.477 8.477 7.546 0.931 RESID 33 (P): HA 3.753 3.753 4.148 -0.395 RESID 33 (P): C 177.880 177.880 177.231 0.649 RESID 33 (P): CA 65.500 65.500 64.975 0.525 RESID 33 (P): CB 31.770 31.770 31.858 -0.088 RESID 34 (A): N 115.220 115.220 115.070 0.150 RESID 34 (A): HA 4.193 4.193 4.322 -0.129 RESID 34 (A): C 179.120 179.120 177.777 1.343 RESID 34 (A): CA 54.610 54.610 52.797 1.813 RESID 34 (A): CB 19.430 19.430 19.082 0.348 RESID 34 (A): H 8.193 8.193 7.803 0.390 RESID 35 (T): N 102.120 102.120 113.818 -11.698 RESID 35 (T): HA 4.597 4.597 4.515 0.082 RESID 35 (T): C 175.610 175.610 174.271 1.339 RESID 35 (T): CA 60.400 60.400 61.814 -1.414 RESID 35 (T): CB 70.550 70.550 70.140 0.410 RESID 35 (T): H 7.187 7.187 7.776 -0.589 RESID 36 (R): N 122.520 122.520 123.209 -0.689 RESID 36 (R): HA 4.763 4.763 4.868 -0.105 RESID 36 (R): C 175.220 175.220 174.982 0.238 RESID 36 (R): CA 56.090 56.090 54.382 1.708 RESID 36 (R): CB 29.880 29.880 30.782 -0.902 RESID 36 (R): H 7.918 7.918 7.598 0.320 RESID 37 (V): N 122.110 122.110 123.155 -1.045 RESID 37 (V): HA 4.341 4.341 4.380 -0.039 RESID 37 (V): C 175.690 175.690 175.071 0.619 RESID 37 (V): CA 61.330 61.330 60.828 0.502 RESID 37 (V): CB 35.050 35.050 34.382 0.668 RESID 37 (V): H 8.603 8.603 8.875 -0.272 RESID 38 (L): N 130.470 130.470 129.536 0.934 RESID 38 (L): HA 3.769 3.769 3.831 -0.062 RESID 38 (L): C 176.510 176.510 175.860 0.650 RESID 38 (L): CA 57.370 57.370 56.368 1.002 RESID 38 (L): CB 41.820 41.820 41.430 0.390 RESID 38 (L): H 8.708 8.708 8.881 -0.173 RESID 39 (L): N 126.440 126.440 128.706 -2.266 RESID 39 (L): HA 4.627 4.627 4.353 0.274 RESID 39 (L): C 176.800 176.800 177.102 -0.302 RESID 39 (L): CA 55.730 55.730 55.950 -0.220 RESID 39 (L): CB 42.330 42.330 43.012 -0.682 RESID 39 (L): H 9.254 9.254 8.991 0.263 RESID 40 (M): N 114.550 114.550 111.508 3.042 RESID 40 (M): HA 4.471 4.471 4.558 -0.087 RESID 40 (M): C 173.750 173.750 173.479 0.271 RESID 40 (M): CA 56.040 56.040 54.700 1.340 RESID 40 (M): CB 36.880 36.880 35.307 1.573 RESID 40 (M): H 7.054 7.054 7.429 -0.375 RESID 41 (Y): N 123.270 123.270 119.114 4.156 RESID 41 (Y): HA 4.813 4.813 5.583 -0.770 RESID 41 (Y): C 175.680 175.680 175.524 0.156 RESID 41 (Y): CA 57.940 57.940 57.128 0.812 RESID 41 (Y): CB 39.460 39.460 39.893 -0.433 RESID 41 (Y): H 8.563 8.563 8.486 0.077 RESID 42 (V): N 123.930 123.930 120.607 3.323 RESID 42 (V): HA 4.409 4.409 4.503 -0.094 RESID 42 (V): C 175.600 175.600 174.976 0.624 RESID 42 (V): CA 61.480 61.480 60.787 0.693 RESID 42 (V): CB 35.310 35.310 34.689 0.621 RESID 42 (V): H 9.442 9.442 9.195 0.247 RESID 43 (R): N 129.290 129.290 125.418 3.872 RESID 43 (R): HA 3.924 3.924 4.648 -0.724 RESID 43 (R): C 177.010 177.010 176.860 0.150 RESID 43 (R): CA 56.760 56.760 54.620 2.140 RESID 43 (R): CB 29.980 29.980 30.615 -0.635 RESID 43 (R): H 8.940 8.940 8.677 0.263 RESID 44 (I): N 128.260 128.260 124.641 3.619 RESID 44 (I): HA 3.686 3.686 4.044 -0.358 RESID 44 (I): C 177.020 177.020 176.972 0.048 RESID 44 (I): CA 64.930 64.930 62.056 2.874 RESID 44 (I): CB 37.240 37.240 35.524 1.716 RESID 44 (I): H 8.345 8.345 8.498 -0.153 RESID 45 (G): N 115.530 115.530 115.765 -0.235 RESID 45 (G): C 174.860 174.860 173.530 1.330 RESID 45 (G): CA 44.240 44.240 44.789 -0.549 RESID 45 (G): H 9.423 9.423 9.133 0.290 RESID 46 (T): N 111.410 111.410 113.487 -2.077 RESID 46 (T): HA 4.974 4.974 4.750 0.224 RESID 46 (T): C 172.310 172.310 173.590 -1.280 RESID 46 (T): CA 60.280 60.280 59.877 0.403 RESID 46 (T): CB 72.160 72.160 71.105 1.056 RESID 46 (T): H 7.925 7.925 8.012 -0.087 RESID 47 (T): N 109.430 109.430 112.883 -3.453 RESID 47 (T): HA 5.383 5.383 5.086 0.297 RESID 47 (T): C 174.560 174.560 173.865 0.695 RESID 47 (T): CA 59.240 59.240 60.373 -1.133 RESID 47 (T): CB 71.840 71.840 70.722 1.118 RESID 47 (T): H 7.784 7.784 8.309 -0.525 RESID 48 (A): N 122.630 122.630 123.542 -0.912 RESID 48 (A): HA 4.658 4.658 4.603 0.055 RESID 48 (A): C 175.620 175.620 175.210 0.410 RESID 48 (A): CA 51.600 51.600 51.790 -0.190 RESID 48 (A): CB 24.410 24.410 21.732 2.678 RESID 48 (A): H 8.681 8.681 8.800 -0.119 RESID 49 (T): N 116.020 116.020 119.837 -3.817 RESID 49 (T): HA 4.914 4.914 4.516 0.398 RESID 49 (T): C 174.400 174.400 173.887 0.513 RESID 49 (T): CA 62.320 62.320 62.496 -0.176 RESID 49 (T): CB 69.260 69.260 68.755 0.505 RESID 49 (T): H 8.347 8.347 8.425 -0.078 RESID 50 (I): N 126.050 126.050 128.483 -2.433 RESID 50 (I): HA 4.436 4.436 4.275 0.161 RESID 50 (I): C 175.080 175.080 175.823 -0.743 RESID 50 (I): CA 59.510 59.510 58.927 0.583 RESID 50 (I): CB 40.670 40.670 39.300 1.371 RESID 50 (I): H 9.199 9.199 8.984 0.215 RESID 51 (T): N 120.630 120.630 122.286 -1.656 RESID 51 (T): HA 5.312 5.312 5.586 -0.274 RESID 51 (T): C 174.250 174.250 173.295 0.955 RESID 51 (T): CA 61.030 61.030 61.014 0.015 RESID 51 (T): CB 69.850 69.850 70.350 -0.500 RESID 51 (T): H 8.500 8.500 8.549 -0.049 RESID 52 (A): N 127.710 127.710 127.812 -0.102 RESID 52 (A): HA 4.711 4.711 4.913 -0.202 RESID 52 (A): C 176.530 176.530 176.928 -0.398 RESID 52 (A): CA 51.980 51.980 51.601 0.379 RESID 52 (A): CB 22.720 22.720 21.846 0.874 RESID 52 (A): H 9.202 9.202 9.268 -0.066 RESID 53 (R): N 118.780 118.780 122.306 -3.526 RESID 53 (R): HA 3.856 3.856 3.974 -0.118 RESID 53 (R): C 177.070 177.070 175.919 1.151 RESID 53 (R): CA 57.030 57.030 56.717 0.313 RESID 53 (R): CB 27.040 27.040 27.884 -0.844 RESID 53 (R): H 9.303 9.303 9.232 0.071 RESID 54 (G): N 104.070 104.070 103.155 0.915 RESID 54 (G): C 174.110 174.110 173.979 0.131 RESID 54 (G): CA 45.360 45.360 45.026 0.334 RESID 54 (G): H 8.714 8.714 8.456 0.258 RESID 55 (H): N 119.170 119.170 120.616 -1.446 RESID 55 (H): HA 4.776 4.776 4.520 0.256 RESID 55 (H): C 172.310 172.310 173.674 -1.364 RESID 55 (H): CA 54.030 54.030 55.474 -1.444 RESID 55 (H): CB 32.100 32.100 31.063 1.037 RESID 55 (H): H 8.227 8.227 8.308 -0.081 RESID 56 (E): N 119.640 119.640 122.960 -3.320 RESID 56 (E): HA 5.087 5.087 5.145 -0.058 RESID 56 (E): C 176.150 176.150 175.503 0.647 RESID 56 (E): CA 55.090 55.090 55.097 -0.007 RESID 56 (E): CB 31.780 31.780 30.458 1.322 RESID 56 (E): H 8.024 8.024 8.587 -0.563 RESID 57 (F): N 121.660 121.660 125.015 -3.355 RESID 57 (F): HA 4.774 4.774 4.728 0.046 RESID 57 (F): C 173.930 173.930 174.872 -0.942 RESID 57 (F): CA 56.470 56.470 56.852 -0.382 RESID 57 (F): CB 41.450 41.450 40.551 0.899 RESID 57 (F): H 9.219 9.219 9.197 0.022 RESID 58 (E): N 125.630 125.630 126.770 -1.140 RESID 58 (E): HA 5.224 5.224 4.916 0.308 RESID 58 (E): C 175.820 175.820 175.846 -0.026 RESID 58 (E): CA 55.460 55.460 55.275 0.185 RESID 58 (E): CB 29.950 29.950 30.523 -0.573 RESID 58 (E): H 8.597 8.597 8.972 -0.375 RESID 59 (V): N 120.690 120.690 120.746 -0.056 RESID 59 (V): HA 5.415 5.415 4.679 0.736 RESID 59 (V): C 174.790 174.790 173.849 0.941 RESID 59 (V): CA 58.550 58.550 59.418 -0.868 RESID 59 (V): CB 34.150 34.150 34.533 -0.383 RESID 59 (V): H 8.809 8.809 9.099 -0.290 RESID 60 (E): N 118.570 118.570 122.165 -3.595 RESID 60 (E): HA 4.617 4.617 4.922 -0.305 RESID 60 (E): C 176.050 176.050 175.483 0.567 RESID 60 (E): CA 54.180 54.180 54.280 -0.100 RESID 60 (E): CB 32.050 32.050 33.391 -1.341 RESID 60 (E): H 8.024 8.024 8.858 -0.834 RESID 61 (A): N 132.630 132.630 132.024 0.606 RESID 61 (A): HA 4.699 4.699 4.696 0.003 RESID 61 (A): C 176.260 176.260 177.004 -0.744 RESID 61 (A): CA 50.520 50.520 51.251 -0.731 RESID 61 (A): CB 17.710 17.710 18.389 -0.679 RESID 61 (A): H 8.230 8.230 8.925 -0.695 RESID 62 (K): N 126.080 126.080 122.657 3.423 RESID 62 (K): HA 3.998 3.998 4.303 -0.305 RESID 62 (K): C 177.030 177.030 176.844 0.186 RESID 62 (K): CA 59.590 59.590 59.369 0.221 RESID 62 (K): CB 34.540 34.540 33.127 1.413 RESID 62 (K): H 9.070 9.070 7.875 1.195 RESID 63 (D): N 110.550 110.550 115.505 -4.955 RESID 63 (D): HA 4.386 4.386 4.845 -0.459 RESID 63 (D): C 175.810 175.810 176.960 -1.150 RESID 63 (D): CA 53.150 53.150 53.699 -0.549 RESID 63 (D): CB 41.250 41.250 44.115 -2.865 RESID 63 (D): H 7.507 7.507 8.027 -0.520 RESID 64 (Q): N 112.740 112.740 119.808 -7.068 RESID 64 (Q): HA 4.100 4.100 4.073 0.027 RESID 64 (Q): C 175.950 175.950 176.139 -0.189 RESID 64 (Q): CA 57.690 57.690 57.523 0.167 RESID 64 (Q): CB 27.840 27.840 27.867 -0.027 RESID 64 (Q): H 8.410 8.410 8.922 -0.512 RESID 65 (N): N 117.790 117.790 117.361 0.429 RESID 65 (N): HA 4.579 4.579 4.625 -0.046 RESID 65 (N): C 177.250 177.250 175.705 1.545 RESID 65 (N): CA 55.120 55.120 53.495 1.625 RESID 65 (N): CB 37.910 37.910 38.767 -0.857 RESID 65 (N): H 8.747 8.747 7.863 0.884 RESID 66 (C): N 112.640 112.640 116.538 -3.898 RESID 66 (C): HA 4.425 4.425 4.151 0.274 RESID 66 (C): C 174.970 174.970 173.949 1.021 RESID 66 (C): CA 55.130 55.130 59.108 -3.978 RESID 66 (C): CB 36.160 36.160 24.452 11.708 RESID 66 (C): H 8.527 8.527 7.974 0.553 RESID 67 (K): N 116.240 116.240 121.429 -5.189 RESID 67 (K): HA 4.177 4.177 4.111 0.066 RESID 67 (K): C 178.480 178.480 176.482 1.998 RESID 67 (K): CA 56.860 56.860 55.709 1.151 RESID 67 (K): CB 32.120 32.120 31.661 0.459 RESID 67 (K): H 8.014 8.014 7.999 0.015 RESID 68 (V): N 126.980 126.980 128.262 -1.282 RESID 68 (V): HA 3.675 3.675 4.085 -0.410 RESID 68 (V): C 174.460 174.460 174.280 0.180 RESID 68 (V): CA 64.750 64.750 62.129 2.621 RESID 68 (V): CB 30.160 30.160 31.948 -1.788 RESID 68 (V): H 8.967 8.967 8.108 0.859 RESID 69 (I): N 132.540 132.540 127.940 4.600 RESID 69 (I): HA 4.179 4.179 4.656 -0.477 RESID 69 (I): C 175.060 175.060 175.453 -0.393 RESID 69 (I): CA 60.560 60.560 59.631 0.929 RESID 69 (I): CB 41.490 41.490 40.156 1.334 RESID 69 (I): H 8.689 8.689 7.800 0.889 RESID 70 (L): N 125.290 125.290 126.692 -1.402 RESID 70 (L): HA 5.298 5.298 4.819 0.479 RESID 70 (L): C 180.800 180.800 179.283 1.517 RESID 70 (L): CA 53.190 53.190 54.615 -1.425 RESID 70 (L): CB 41.150 41.150 42.765 -1.615 RESID 70 (L): H 8.829 8.829 9.305 -0.476 RESID 71 (T): N 115.510 115.510 114.704 0.806 RESID 71 (T): HA 4.094 4.094 4.175 -0.081 RESID 71 (T): C 176.240 176.240 175.736 0.504 RESID 71 (T): CA 63.950 63.950 65.180 -1.230 RESID 71 (T): CB 68.280 68.280 68.519 -0.239 RESID 71 (T): H 8.546 8.546 8.832 -0.286 RESID 72 (N): N 117.010 117.010 118.725 -1.715 RESID 72 (N): HA 4.564 4.564 4.781 -0.217 RESID 72 (N): C 177.340 177.340 175.885 1.455 RESID 72 (N): CA 52.710 52.710 53.202 -0.492 RESID 72 (N): CB 37.220 37.220 38.493 -1.273 RESID 72 (N): H 8.162 8.162 8.146 0.016 RESID 73 (G): N 106.660 106.660 106.382 0.278 RESID 73 (G): C 175.020 175.020 173.497 1.523 RESID 73 (G): CA 45.700 45.700 45.631 0.069 RESID 73 (G): H 7.985 7.985 7.951 0.034 RESID 74 (K): N 120.730 120.730 118.694 2.036 RESID 74 (K): HA 4.298 4.298 4.695 -0.397 RESID 74 (K): C 175.720 175.720 175.300 0.420 RESID 74 (K): CA 55.730 55.730 53.935 1.795 RESID 74 (K): CB 32.490 32.490 34.709 -2.219 RESID 74 (K): H 7.820 7.820 7.974 -0.154 RESID 75 (Q): N 119.590 119.590 118.780 0.810 RESID 75 (Q): HA 4.156 4.156 4.940 -0.784 RESID 75 (Q): C 176.490 176.490 175.943 0.547 RESID 75 (Q): CA 55.580 55.580 54.779 0.801 RESID 75 (Q): CB 29.020 29.020 30.504 -1.484 RESID 75 (Q): H 8.273 8.273 8.366 -0.093 RESID 76 (A): N 129.340 129.340 124.210 5.130 RESID 76 (A): HA 4.166 4.166 4.410 -0.244 RESID 76 (A): C 174.920 174.920 175.573 -0.653 RESID 76 (A): CA 50.080 50.080 50.336 -0.256 RESID 76 (A): CB 17.880 17.880 18.001 -0.121 RESID 76 (A): H 8.698 8.698 8.097 0.601 RESID 77 (P): HA 4.237 4.237 4.176 0.061 RESID 77 (P): C 178.170 178.170 176.884 1.286 RESID 77 (P): CA 62.170 62.170 62.223 -0.053 RESID 77 (P): CB 31.470 31.470 31.594 -0.124 RESID 78 (D): N 121.040 121.040 119.588 1.452 RESID 78 (D): HA 4.217 4.217 4.241 -0.024 RESID 78 (D): C 176.610 176.610 176.084 0.526 RESID 78 (D): CA 56.500 56.500 56.268 0.232 RESID 78 (D): CB 40.530 40.530 40.926 -0.396 RESID 78 (D): H 8.607 8.607 8.449 0.158 RESID 79 (W): N 114.440 114.440 112.581 1.859 RESID 79 (W): HA 4.492 4.492 4.523 -0.031 RESID 79 (W): C 175.280 175.280 175.043 0.237 RESID 79 (W): CA 54.630 54.630 55.452 -0.822 RESID 79 (W): CB 29.140 29.140 29.295 -0.155 RESID 79 (W): H 6.768 6.768 7.268 -0.500 RESID 80 (L): N 123.450 123.450 123.939 -0.489 RESID 80 (L): HA 4.761 4.761 4.913 -0.152 RESID 80 (L): C 174.270 174.270 175.265 -0.995 RESID 80 (L): CA 54.850 54.850 53.464 1.386 RESID 80 (L): CB 41.890 41.890 41.559 0.331 RESID 80 (L): H 6.577 6.577 6.908 -0.331 RESID 81 (A): N 130.910 130.910 129.983 0.927 RESID 81 (A): HA 4.667 4.667 4.687 -0.020 RESID 81 (A): C 175.210 175.210 175.297 -0.087 RESID 81 (A): CA 50.310 50.310 50.472 -0.162 RESID 81 (A): CB 23.270 23.270 22.685 0.585 RESID 81 (A): H 9.037 9.037 8.811 0.226 RESID 82 (A): N 119.120 119.120 124.103 -4.983 RESID 82 (A): HA 5.677 5.677 4.671 1.006 RESID 82 (A): C 177.280 177.280 176.743 0.537 RESID 82 (A): CA 51.010 51.010 50.705 0.305 RESID 82 (A): CB 22.240 22.240 20.744 1.496 RESID 82 (A): H 8.159 8.159 8.329 -0.170 RESID 83 (E): N 116.910 116.910 123.834 -6.924 RESID 83 (E): HA 4.938 4.938 4.841 0.097 RESID 83 (E): C 172.560 172.560 174.445 -1.885 RESID 83 (E): CA 53.010 53.010 52.916 0.094 RESID 83 (E): CB 32.470 32.470 30.893 1.577 RESID 83 (E): H 8.614 8.614 8.788 -0.174 RESID 84 (P): HA 5.513 5.513 4.590 0.923 RESID 84 (P): C 177.340 177.340 176.112 1.228 RESID 84 (P): CA 62.930 62.930 63.775 -0.845 RESID 84 (P): CB 32.420 32.420 31.803 0.617 N HA C CA CB H RESID 9 (R): -2.248 -0.030 1.511 0.332 0.923 -0.276 RESID 10 (E): -0.688 -0.122 1.067 1.211 -0.594 0.555 RESID 11 (N): -3.049 0.091 1.789 0.380 -1.466 -0.025 RESID 12 (L): -5.381 0.304 1.514 0.450 0.532 -0.082 RESID 13 (Y): -6.185 0.348 -0.143 0.425 -0.210 0.345 RESID 14 (F): -2.799 -0.042 -0.536 -0.044 1.622 -0.533 RESID 15 (Q): -3.948 -0.392 0.678 0.989 0.602 -0.355 RESID 16 (G): -0.488 ----- -0.118 0.935 ----- -0.412 RESID 17 (H): -4.347 -0.717 0.216 -0.604 0.522 -0.356 RESID 18 (M): -2.423 -0.170 -0.357 1.596 -0.678 0.515 RESID 19 (A): 4.412 -0.011 0.860 -0.142 0.328 -0.020 RESID 20 (A): 5.855 0.514 -0.432 -1.773 1.033 0.520 RESID 21 (P): ----- 0.164 -0.578 -8.675 0.767 ----- RESID 22 (A): 5.035 -0.065 0.739 1.291 -1.640 0.883 RESID 23 (R): -0.148 -0.170 0.432 0.567 0.508 0.533 RESID 24 (F): 1.594 -0.337 1.582 0.730 0.081 0.911 RESID 25 (C): -3.079 0.007 -1.215 -3.515 10.279 -0.143 RESID 26 (V): 2.644 -0.076 -0.534 -0.510 -0.076 0.406 RESID 27 (Y): -3.715 -0.291 0.182 0.750 0.722 -0.629 RESID 28 (Y): -0.583 -0.041 -0.127 0.484 1.305 0.196 RESID 29 (D): -4.805 0.268 1.678 -1.667 -0.625 -0.126 RESID 30 (G): 0.044 ----- 0.997 -0.935 ----- 0.026 RESID 31 (H): -2.291 -0.139 0.521 0.472 0.250 -0.197 RESID 32 (L): 0.211 0.205 -0.200 1.395 -1.623 0.931 RESID 33 (P): ----- -0.395 0.649 0.525 -0.088 ----- RESID 34 (A): 0.150 -0.129 1.343 1.813 0.348 0.390 RESID 35 (T): -11.698 0.082 1.339 -1.414 0.410 -0.589 RESID 36 (R): -0.689 -0.105 0.238 1.708 -0.902 0.320 RESID 37 (V): -1.045 -0.039 0.619 0.502 0.668 -0.272 RESID 38 (L): 0.934 -0.062 0.650 1.002 0.390 -0.173 RESID 39 (L): -2.266 0.274 -0.302 -0.220 -0.682 0.263 RESID 40 (M): 3.042 -0.087 0.271 1.340 1.573 -0.375 RESID 41 (Y): 4.156 -0.770 0.156 0.812 -0.433 0.077 RESID 42 (V): 3.323 -0.094 0.624 0.693 0.621 0.247 RESID 43 (R): 3.872 -0.724 0.150 2.140 -0.635 0.263 RESID 44 (I): 3.619 -0.358 0.048 2.874 1.716 -0.153 RESID 45 (G): -0.235 ----- 1.330 -0.549 ----- 0.290 RESID 46 (T): -2.077 0.224 -1.280 0.403 1.056 -0.087 RESID 47 (T): -3.453 0.297 0.695 -1.133 1.118 -0.525 RESID 48 (A): -0.912 0.055 0.410 -0.190 2.678 -0.119 RESID 49 (T): -3.817 0.398 0.513 -0.176 0.505 -0.078 RESID 50 (I): -2.433 0.161 -0.743 0.583 1.371 0.215 RESID 51 (T): -1.656 -0.274 0.955 0.015 -0.500 -0.049 RESID 52 (A): -0.102 -0.202 -0.398 0.379 0.874 -0.066 RESID 53 (R): -3.526 -0.118 1.151 0.313 -0.844 0.071 RESID 54 (G): 0.915 ----- 0.131 0.334 ----- 0.258 RESID 55 (H): -1.446 0.256 -1.364 -1.444 1.037 -0.081 RESID 56 (E): -3.320 -0.058 0.647 -0.007 1.322 -0.563 RESID 57 (F): -3.355 0.046 -0.942 -0.382 0.899 0.022 RESID 58 (E): -1.140 0.308 -0.026 0.185 -0.573 -0.375 RESID 59 (V): -0.056 0.736 0.941 -0.868 -0.383 -0.290 RESID 60 (E): -3.595 -0.305 0.567 -0.100 -1.341 -0.834 RESID 61 (A): 0.606 0.003 -0.744 -0.731 -0.679 -0.695 RESID 62 (K): 3.423 -0.305 0.186 0.221 1.413 1.195 RESID 63 (D): -4.955 -0.459 -1.150 -0.549 -2.865 -0.520 RESID 64 (Q): -7.068 0.027 -0.189 0.167 -0.027 -0.512 RESID 65 (N): 0.429 -0.046 1.545 1.625 -0.857 0.884 RESID 66 (C): -3.898 0.274 1.021 -3.978 11.708 0.553 RESID 67 (K): -5.189 0.066 1.998 1.151 0.459 0.015 RESID 68 (V): -1.282 -0.410 0.180 2.621 -1.788 0.859 RESID 69 (I): 4.600 -0.477 -0.393 0.929 1.334 0.889 RESID 70 (L): -1.402 0.479 1.517 -1.425 -1.615 -0.476 RESID 71 (T): 0.806 -0.081 0.504 -1.230 -0.239 -0.286 RESID 72 (N): -1.715 -0.217 1.455 -0.492 -1.273 0.016 RESID 73 (G): 0.278 ----- 1.523 0.069 ----- 0.034 RESID 74 (K): 2.036 -0.397 0.420 1.795 -2.219 -0.154 RESID 75 (Q): 0.810 -0.784 0.547 0.801 -1.484 -0.093 RESID 76 (A): 5.130 -0.244 -0.653 -0.256 -0.121 0.601 RESID 77 (P): ----- 0.061 1.286 -0.053 -0.124 ----- RESID 78 (D): 1.452 -0.024 0.526 0.232 -0.396 0.158 RESID 79 (W): 1.859 -0.031 0.237 -0.822 -0.155 -0.500 RESID 80 (L): -0.489 -0.152 -0.995 1.386 0.331 -0.331 RESID 81 (A): 0.927 -0.020 -0.087 -0.162 0.585 0.226 RESID 82 (A): -4.983 1.006 0.537 0.305 1.496 -0.170 RESID 83 (E): -6.924 0.097 -1.885 0.094 1.577 -0.174 RESID 84 (P): ----- 0.923 1.228 -0.845 0.617 ----- DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 73 Average Difference: 0.946 +/- 3.283 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 82 Average Difference: 0.001 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 77 Average Difference: -0.362 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 1.520 ppm Count: 77 Average Difference: -0.054 +/- 1.529 ppm DATA CS_STAT_INFO CB RMS: 2.129 ppm Count: 71 Average Difference: -0.401 +/- 2.106 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 73 Average Difference: -0.026 +/- 0.445 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 109.808 0.912 RESID 8 (G): C 174.650 174.650 174.720 -0.070 RESID 8 (G): CA 45.470 45.470 45.176 0.294 RESID 8 (G): H 8.462 8.462 8.341 0.121 RESID 9 (R): N 120.430 120.430 122.967 -2.537 RESID 9 (R): HA 4.318 4.318 4.401 -0.083 RESID 9 (R): C 176.790 176.790 175.682 1.108 RESID 9 (R): CA 56.340 56.340 55.921 0.419 RESID 9 (R): CB 30.530 30.530 29.143 1.387 RESID 9 (R): H 8.206 8.206 8.562 -0.356 RESID 10 (E): N 121.220 121.220 123.070 -1.850 RESID 10 (E): HA 4.210 4.210 4.330 -0.120 RESID 10 (E): C 176.600 176.600 175.794 0.806 RESID 10 (E): CA 57.270 57.270 55.545 1.725 RESID 10 (E): CB 29.780 29.780 30.926 -1.146 RESID 10 (E): H 8.562 8.562 8.056 0.506 RESID 11 (N): N 118.900 118.900 117.715 1.185 RESID 11 (N): HA 4.670 4.670 4.737 -0.067 RESID 11 (N): C 175.420 175.420 173.453 1.967 RESID 11 (N): CA 53.450 53.450 52.534 0.916 RESID 11 (N): CB 38.710 38.710 39.834 -1.125 RESID 11 (N): H 8.337 8.337 8.369 -0.032 RESID 12 (L): N 121.830 121.830 124.163 -2.333 RESID 12 (L): HA 4.192 4.192 4.025 0.167 RESID 12 (L): C 177.290 177.290 175.177 2.113 RESID 12 (L): CA 55.630 55.630 54.739 0.891 RESID 12 (L): CB 42.260 42.260 39.841 2.419 RESID 12 (L): H 7.988 7.988 8.407 -0.419 RESID 13 (Y): N 119.550 119.550 125.405 -5.855 RESID 13 (Y): HA 4.498 4.498 4.366 0.132 RESID 13 (Y): C 175.950 175.950 174.734 1.216 RESID 13 (Y): CA 57.930 57.930 57.713 0.217 RESID 13 (Y): CB 38.590 38.590 39.655 -1.065 RESID 13 (Y): H 7.966 7.966 7.596 0.370 RESID 14 (F): N 121.130 121.130 124.938 -3.808 RESID 14 (F): HA 4.524 4.524 4.626 -0.102 RESID 14 (F): C 175.820 175.820 175.135 0.685 RESID 14 (F): CA 57.950 57.950 56.355 1.595 RESID 14 (F): CB 39.510 39.510 40.560 -1.050 RESID 14 (F): H 8.006 8.006 7.881 0.125 RESID 15 (Q): N 121.840 121.840 123.825 -1.985 RESID 15 (Q): HA 4.185 4.185 4.405 -0.220 RESID 15 (Q): C 176.420 176.420 175.886 0.534 RESID 15 (Q): CA 56.180 56.180 55.293 0.887 RESID 15 (Q): CB 29.110 29.110 28.552 0.558 RESID 15 (Q): H 8.217 8.217 8.743 -0.526 RESID 16 (G): N 108.430 108.430 112.533 -4.103 RESID 16 (G): C 174.140 174.140 174.043 0.097 RESID 16 (G): CA 45.310 45.310 44.576 0.734 RESID 16 (G): H 7.907 7.907 8.175 -0.268 RESID 17 (H): N 117.990 117.990 119.989 -1.999 RESID 17 (H): HA 3.877 3.877 4.585 -0.708 RESID 17 (H): C 174.610 174.610 174.289 0.321 RESID 17 (H): CA 55.430 55.430 56.468 -1.038 RESID 17 (H): CB 29.280 29.280 28.337 0.944 RESID 17 (H): H 8.250 8.250 8.448 -0.198 RESID 18 (M): N 121.430 121.430 124.289 -2.859 RESID 18 (M): HA 4.395 4.395 4.562 -0.167 RESID 18 (M): C 175.750 175.750 175.322 0.428 RESID 18 (M): CA 55.660 55.660 54.439 1.221 RESID 18 (M): CB 32.740 32.740 35.395 -2.655 RESID 18 (M): H 8.320 8.320 7.896 0.424 RESID 19 (A): N 125.550 125.550 123.959 1.591 RESID 19 (A): HA 4.272 4.272 4.640 -0.368 RESID 19 (A): C 176.950 176.950 175.830 1.120 RESID 19 (A): CA 52.260 52.260 50.993 1.267 RESID 19 (A): CB 19.130 19.130 17.689 1.440 RESID 19 (A): H 8.262 8.262 8.629 -0.367 RESID 20 (A): N 124.430 124.430 123.138 1.292 RESID 20 (A): HA 4.536 4.536 4.120 0.416 RESID 20 (A): C 175.390 175.390 175.724 -0.334 RESID 20 (A): CA 50.100 50.100 51.740 -1.640 RESID 20 (A): CB 18.420 18.420 17.531 0.889 RESID 20 (A): H 8.083 8.083 7.618 0.465 RESID 21 (P): HA 4.450 4.450 4.355 0.095 RESID 21 (P): C 175.770 175.770 176.585 -0.815 RESID 21 (P): CA 55.520 55.520 63.651 -8.132 RESID 21 (P): CB 32.960 32.960 32.165 0.795 RESID 22 (A): N 124.420 124.420 122.114 2.306 RESID 22 (A): HA 4.333 4.333 4.300 0.033 RESID 22 (A): C 176.920 176.920 177.560 -0.640 RESID 22 (A): CA 52.350 52.350 51.769 0.581 RESID 22 (A): CB 19.190 19.190 19.966 -0.776 RESID 22 (A): H 8.235 8.235 7.435 0.800 RESID 23 (R): N 120.140 120.140 119.891 0.249 RESID 23 (R): HA 4.343 4.343 4.303 0.040 RESID 23 (R): C 176.220 176.220 175.215 1.005 RESID 23 (R): CA 57.000 57.000 56.943 0.057 RESID 23 (R): CB 33.490 33.490 31.982 1.508 RESID 23 (R): H 9.271 9.271 8.581 0.690 RESID 24 (F): N 119.130 119.130 114.853 4.277 RESID 24 (F): HA 5.382 5.382 5.315 0.067 RESID 24 (F): C 175.910 175.910 174.497 1.413 RESID 24 (F): CA 56.850 56.850 56.726 0.124 RESID 24 (F): CB 43.560 43.560 43.551 0.009 RESID 24 (F): H 9.270 9.270 8.015 1.255 RESID 25 (C): N 116.300 116.300 118.848 -2.548 RESID 25 (C): HA 5.319 5.319 5.429 -0.110 RESID 25 (C): C 172.990 172.990 174.053 -1.063 RESID 25 (C): CA 54.200 54.200 57.695 -3.495 RESID 25 (C): CB 39.740 39.740 29.624 10.116 RESID 25 (C): H 9.254 9.254 9.349 -0.095 RESID 26 (V): N 126.290 126.290 123.238 3.052 RESID 26 (V): HA 4.382 4.382 4.332 0.050 RESID 26 (V): C 174.520 174.520 174.849 -0.329 RESID 26 (V): CA 60.740 60.740 61.071 -0.331 RESID 26 (V): CB 32.380 32.380 32.429 -0.049 RESID 26 (V): H 9.512 9.512 8.998 0.514 RESID 27 (Y): N 123.620 123.620 126.537 -2.917 RESID 27 (Y): HA 5.144 5.144 5.581 -0.437 RESID 27 (Y): C 175.400 175.400 175.269 0.131 RESID 27 (Y): CA 57.100 57.100 55.849 1.251 RESID 27 (Y): CB 40.860 40.860 40.671 0.189 RESID 27 (Y): H 8.240 8.240 8.906 -0.666 RESID 28 (Y): N 119.740 119.740 119.653 0.087 RESID 28 (Y): HA 5.273 5.273 5.386 -0.113 RESID 28 (Y): C 174.590 174.590 174.773 -0.183 RESID 28 (Y): CA 56.900 56.900 56.347 0.553 RESID 28 (Y): CB 44.090 44.090 42.942 1.148 RESID 28 (Y): H 9.448 9.448 9.275 0.173 RESID 29 (D): N 118.650 118.650 123.127 -4.477 RESID 29 (D): HA 5.255 5.255 5.037 0.218 RESID 29 (D): C 177.670 177.670 175.668 2.002 RESID 29 (D): CA 52.800 52.800 54.384 -1.584 RESID 29 (D): CB 41.350 41.350 41.721 -0.371 RESID 29 (D): H 8.995 8.995 9.081 -0.086 RESID 30 (G): N 114.740 114.740 114.961 -0.221 RESID 30 (G): C 173.320 173.320 172.201 1.119 RESID 30 (G): CA 44.110 44.110 45.241 -1.131 RESID 30 (G): H 9.046 9.046 8.934 0.112 RESID 31 (H): N 113.880 113.880 116.192 -2.312 RESID 31 (H): HA 4.493 4.493 4.728 -0.235 RESID 31 (H): C 175.230 175.230 174.391 0.839 RESID 31 (H): CA 55.980 55.980 55.657 0.323 RESID 31 (H): CB 30.630 30.630 30.090 0.540 RESID 31 (H): H 8.306 8.306 8.722 -0.416 RESID 32 (L): N 124.060 124.060 122.773 1.287 RESID 32 (L): HA 4.824 4.824 4.692 0.132 RESID 32 (L): C 176.030 176.030 175.424 0.606 RESID 32 (L): CA 52.080 52.080 50.603 1.477 RESID 32 (L): CB 41.540 41.540 43.339 -1.799 RESID 32 (L): H 8.477 8.477 7.551 0.926 RESID 33 (P): HA 3.753 3.753 4.089 -0.336 RESID 33 (P): C 177.880 177.880 177.785 0.095 RESID 33 (P): CA 65.500 65.500 65.376 0.124 RESID 33 (P): CB 31.770 31.770 31.618 0.152 RESID 34 (A): N 115.220 115.220 116.370 -1.150 RESID 34 (A): HA 4.193 4.193 4.219 -0.026 RESID 34 (A): C 179.120 179.120 178.458 0.662 RESID 34 (A): CA 54.610 54.610 53.830 0.780 RESID 34 (A): CB 19.430 19.430 18.710 0.720 RESID 34 (A): H 8.193 8.193 8.021 0.172 RESID 35 (T): N 102.120 102.120 111.691 -9.571 RESID 35 (T): HA 4.597 4.597 4.386 0.211 RESID 35 (T): C 175.610 175.610 174.054 1.556 RESID 35 (T): CA 60.400 60.400 61.454 -1.054 RESID 35 (T): CB 70.550 70.550 69.824 0.726 RESID 35 (T): H 7.187 7.187 7.681 -0.494 RESID 36 (R): N 122.520 122.520 121.748 0.772 RESID 36 (R): HA 4.763 4.763 4.665 0.098 RESID 36 (R): C 175.220 175.220 175.716 -0.496 RESID 36 (R): CA 56.090 56.090 55.585 0.505 RESID 36 (R): CB 29.880 29.880 30.636 -0.756 RESID 36 (R): H 7.918 7.918 7.520 0.398 RESID 37 (V): N 122.110 122.110 123.455 -1.345 RESID 37 (V): HA 4.341 4.341 4.215 0.126 RESID 37 (V): C 175.690 175.690 175.766 -0.076 RESID 37 (V): CA 61.330 61.330 61.668 -0.338 RESID 37 (V): CB 35.050 35.050 33.181 1.869 RESID 37 (V): H 8.603 8.603 8.671 -0.068 RESID 38 (L): N 130.470 130.470 128.861 1.609 RESID 38 (L): HA 3.769 3.769 3.963 -0.194 RESID 38 (L): C 176.510 176.510 175.842 0.668 RESID 38 (L): CA 57.370 57.370 55.960 1.410 RESID 38 (L): CB 41.820 41.820 41.843 -0.023 RESID 38 (L): H 8.708 8.708 8.545 0.163 RESID 39 (L): N 126.440 126.440 128.544 -2.104 RESID 39 (L): HA 4.627 4.627 4.379 0.248 RESID 39 (L): C 176.800 176.800 177.125 -0.325 RESID 39 (L): CA 55.730 55.730 55.994 -0.264 RESID 39 (L): CB 42.330 42.330 43.082 -0.752 RESID 39 (L): H 9.254 9.254 9.002 0.252 RESID 40 (M): N 114.550 114.550 111.369 3.181 RESID 40 (M): HA 4.471 4.471 4.618 -0.147 RESID 40 (M): C 173.750 173.750 173.522 0.228 RESID 40 (M): CA 56.040 56.040 54.823 1.217 RESID 40 (M): CB 36.880 36.880 35.186 1.694 RESID 40 (M): H 7.054 7.054 7.463 -0.409 RESID 41 (Y): N 123.270 123.270 119.028 4.242 RESID 41 (Y): HA 4.813 4.813 5.717 -0.904 RESID 41 (Y): C 175.680 175.680 176.218 -0.538 RESID 41 (Y): CA 57.940 57.940 57.033 0.907 RESID 41 (Y): CB 39.460 39.460 39.812 -0.352 RESID 41 (Y): H 8.563 8.563 8.444 0.119 RESID 42 (V): N 123.930 123.930 122.629 1.301 RESID 42 (V): HA 4.409 4.409 4.594 -0.185 RESID 42 (V): C 175.600 175.600 174.710 0.890 RESID 42 (V): CA 61.480 61.480 61.067 0.413 RESID 42 (V): CB 35.310 35.310 35.747 -0.437 RESID 42 (V): H 9.442 9.442 9.320 0.122 RESID 43 (R): N 129.290 129.290 126.814 2.476 RESID 43 (R): HA 3.924 3.924 4.421 -0.497 RESID 43 (R): C 177.010 177.010 176.682 0.328 RESID 43 (R): CA 56.760 56.760 55.597 1.163 RESID 43 (R): CB 29.980 29.980 31.283 -1.303 RESID 43 (R): H 8.940 8.940 8.864 0.076 RESID 44 (I): N 128.260 128.260 125.325 2.935 RESID 44 (I): HA 3.686 3.686 3.783 -0.097 RESID 44 (I): C 177.020 177.020 176.939 0.081 RESID 44 (I): CA 64.930 64.930 62.574 2.356 RESID 44 (I): CB 37.240 37.240 35.614 1.626 RESID 44 (I): H 8.345 8.345 8.202 0.143 RESID 45 (G): N 115.530 115.530 116.077 -0.547 RESID 45 (G): C 174.860 174.860 173.582 1.278 RESID 45 (G): CA 44.240 44.240 45.060 -0.820 RESID 45 (G): H 9.423 9.423 9.096 0.327 RESID 46 (T): N 111.410 111.410 112.660 -1.250 RESID 46 (T): HA 4.974 4.974 4.767 0.207 RESID 46 (T): C 172.310 172.310 173.563 -1.253 RESID 46 (T): CA 60.280 60.280 59.653 0.627 RESID 46 (T): CB 72.160 72.160 71.227 0.933 RESID 46 (T): H 7.925 7.925 7.860 0.065 RESID 47 (T): N 109.430 109.430 112.938 -3.508 RESID 47 (T): HA 5.383 5.383 5.228 0.155 RESID 47 (T): C 174.560 174.560 174.044 0.516 RESID 47 (T): CA 59.240 59.240 60.419 -1.179 RESID 47 (T): CB 71.840 71.840 70.471 1.369 RESID 47 (T): H 7.784 7.784 8.377 -0.593 RESID 48 (A): N 122.630 122.630 124.147 -1.517 RESID 48 (A): HA 4.658 4.658 4.634 0.024 RESID 48 (A): C 175.620 175.620 175.250 0.370 RESID 48 (A): CA 51.600 51.600 51.757 -0.157 RESID 48 (A): CB 24.410 24.410 22.207 2.203 RESID 48 (A): H 8.681 8.681 9.017 -0.336 RESID 49 (T): N 116.020 116.020 117.550 -1.530 RESID 49 (T): HA 4.914 4.914 4.945 -0.031 RESID 49 (T): C 174.400 174.400 174.069 0.331 RESID 49 (T): CA 62.320 62.320 62.254 0.066 RESID 49 (T): CB 69.260 69.260 68.967 0.293 RESID 49 (T): H 8.347 8.347 8.348 -0.001 RESID 50 (I): N 126.050 126.050 128.929 -2.879 RESID 50 (I): HA 4.436 4.436 4.213 0.223 RESID 50 (I): C 175.080 175.080 175.452 -0.372 RESID 50 (I): CA 59.510 59.510 59.246 0.264 RESID 50 (I): CB 40.670 40.670 39.070 1.600 RESID 50 (I): H 9.199 9.199 8.991 0.208 RESID 51 (T): N 120.630 120.630 122.353 -1.723 RESID 51 (T): HA 5.312 5.312 5.297 0.015 RESID 51 (T): C 174.250 174.250 173.263 0.987 RESID 51 (T): CA 61.030 61.030 61.269 -0.239 RESID 51 (T): CB 69.850 69.850 70.270 -0.420 RESID 51 (T): H 8.500 8.500 8.526 -0.026 RESID 52 (A): N 127.710 127.710 127.396 0.314 RESID 52 (A): HA 4.711 4.711 4.934 -0.223 RESID 52 (A): C 176.530 176.530 176.845 -0.315 RESID 52 (A): CA 51.980 51.980 51.143 0.837 RESID 52 (A): CB 22.720 22.720 21.634 1.086 RESID 52 (A): H 9.202 9.202 8.888 0.314 RESID 53 (R): N 118.780 118.780 122.353 -3.573 RESID 53 (R): HA 3.856 3.856 3.963 -0.107 RESID 53 (R): C 177.070 177.070 175.911 1.159 RESID 53 (R): CA 57.030 57.030 56.614 0.416 RESID 53 (R): CB 27.040 27.040 27.816 -0.776 RESID 53 (R): H 9.303 9.303 9.210 0.093 RESID 54 (G): N 104.070 104.070 103.096 0.974 RESID 54 (G): C 174.110 174.110 173.963 0.147 RESID 54 (G): CA 45.360 45.360 45.114 0.246 RESID 54 (G): H 8.714 8.714 8.441 0.273 RESID 55 (H): N 119.170 119.170 121.032 -1.862 RESID 55 (H): HA 4.776 4.776 4.413 0.363 RESID 55 (H): C 172.310 172.310 173.614 -1.304 RESID 55 (H): CA 54.030 54.030 55.308 -1.278 RESID 55 (H): CB 32.100 32.100 30.226 1.874 RESID 55 (H): H 8.227 8.227 8.339 -0.112 RESID 56 (E): N 119.640 119.640 124.321 -4.681 RESID 56 (E): HA 5.087 5.087 5.019 0.068 RESID 56 (E): C 176.150 176.150 175.473 0.677 RESID 56 (E): CA 55.090 55.090 55.002 0.089 RESID 56 (E): CB 31.780 31.780 30.765 1.014 RESID 56 (E): H 8.024 8.024 8.572 -0.548 RESID 57 (F): N 121.660 121.660 125.274 -3.614 RESID 57 (F): HA 4.774 4.774 4.711 0.063 RESID 57 (F): C 173.930 173.930 174.740 -0.810 RESID 57 (F): CA 56.470 56.470 56.364 0.107 RESID 57 (F): CB 41.450 41.450 40.935 0.515 RESID 57 (F): H 9.219 9.219 9.132 0.087 RESID 58 (E): N 125.630 125.630 126.154 -0.524 RESID 58 (E): HA 5.224 5.224 4.670 0.554 RESID 58 (E): C 175.820 175.820 175.544 0.276 RESID 58 (E): CA 55.460 55.460 55.829 -0.369 RESID 58 (E): CB 29.950 29.950 29.913 0.037 RESID 58 (E): H 8.597 8.597 9.036 -0.439 RESID 59 (V): N 120.690 120.690 121.462 -0.772 RESID 59 (V): HA 5.415 5.415 4.801 0.615 RESID 59 (V): C 174.790 174.790 173.620 1.170 RESID 59 (V): CA 58.550 58.550 59.200 -0.650 RESID 59 (V): CB 34.150 34.150 36.136 -1.986 RESID 59 (V): H 8.809 8.809 8.856 -0.047 RESID 60 (E): N 118.570 118.570 121.247 -2.677 RESID 60 (E): HA 4.617 4.617 4.941 -0.324 RESID 60 (E): C 176.050 176.050 175.647 0.403 RESID 60 (E): CA 54.180 54.180 53.471 0.709 RESID 60 (E): CB 32.050 32.050 33.395 -1.345 RESID 60 (E): H 8.024 8.024 8.698 -0.674 RESID 61 (A): N 132.630 132.630 131.695 0.935 RESID 61 (A): HA 4.699 4.699 4.610 0.089 RESID 61 (A): C 176.260 176.260 177.389 -1.129 RESID 61 (A): CA 50.520 50.520 51.927 -1.407 RESID 61 (A): CB 17.710 17.710 19.187 -1.477 RESID 61 (A): H 8.230 8.230 8.879 -0.649 RESID 62 (K): N 126.080 126.080 124.696 1.384 RESID 62 (K): HA 3.998 3.998 4.258 -0.260 RESID 62 (K): C 177.030 177.030 176.364 0.666 RESID 62 (K): CA 59.590 59.590 57.890 1.700 RESID 62 (K): CB 34.540 34.540 33.092 1.448 RESID 62 (K): H 9.070 9.070 8.262 0.807 RESID 63 (D): N 110.550 110.550 113.546 -2.996 RESID 63 (D): HA 4.386 4.386 4.672 -0.286 RESID 63 (D): C 175.810 175.810 175.383 0.427 RESID 63 (D): CA 53.150 53.150 52.937 0.213 RESID 63 (D): CB 41.250 41.250 42.665 -1.415 RESID 63 (D): H 7.507 7.507 7.738 -0.231 RESID 64 (Q): N 112.740 112.740 115.694 -2.954 RESID 64 (Q): HA 4.100 4.100 4.190 -0.090 RESID 64 (Q): C 175.950 175.950 175.981 -0.031 RESID 64 (Q): CA 57.690 57.690 57.478 0.212 RESID 64 (Q): CB 27.840 27.840 28.436 -0.596 RESID 64 (Q): H 8.410 8.410 8.451 -0.041 RESID 65 (N): N 117.790 117.790 115.885 1.905 RESID 65 (N): HA 4.579 4.579 4.771 -0.192 RESID 65 (N): C 177.250 177.250 174.715 2.535 RESID 65 (N): CA 55.120 55.120 53.980 1.140 RESID 65 (N): CB 37.910 37.910 39.785 -1.875 RESID 65 (N): H 8.747 8.747 8.585 0.162 RESID 66 (C): N 112.640 112.640 116.786 -4.146 RESID 66 (C): HA 4.425 4.425 4.182 0.243 RESID 66 (C): C 174.970 174.970 174.028 0.942 RESID 66 (C): CA 55.130 55.130 59.100 -3.970 RESID 66 (C): CB 36.160 36.160 24.511 11.649 RESID 66 (C): H 8.527 8.527 7.829 0.698 RESID 67 (K): N 116.240 116.240 121.313 -5.073 RESID 67 (K): HA 4.177 4.177 4.180 -0.003 RESID 67 (K): C 178.480 178.480 176.419 2.061 RESID 67 (K): CA 56.860 56.860 55.388 1.472 RESID 67 (K): CB 32.120 32.120 32.405 -0.285 RESID 67 (K): H 8.014 8.014 8.913 -0.899 RESID 68 (V): N 126.980 126.980 128.211 -1.231 RESID 68 (V): HA 3.675 3.675 4.114 -0.439 RESID 68 (V): C 174.460 174.460 174.259 0.201 RESID 68 (V): CA 64.750 64.750 62.119 2.631 RESID 68 (V): CB 30.160 30.160 32.030 -1.870 RESID 68 (V): H 8.967 8.967 8.482 0.485 RESID 69 (I): N 132.540 132.540 128.243 4.297 RESID 69 (I): HA 4.179 4.179 4.645 -0.466 RESID 69 (I): C 175.060 175.060 175.346 -0.286 RESID 69 (I): CA 60.560 60.560 59.459 1.101 RESID 69 (I): CB 41.490 41.490 40.745 0.745 RESID 69 (I): H 8.689 8.689 7.835 0.854 RESID 70 (L): N 125.290 125.290 127.121 -1.831 RESID 70 (L): HA 5.298 5.298 4.621 0.677 RESID 70 (L): C 180.800 180.800 179.338 1.462 RESID 70 (L): CA 53.190 53.190 55.709 -2.519 RESID 70 (L): CB 41.150 41.150 42.622 -1.472 RESID 70 (L): H 8.829 8.829 9.216 -0.387 RESID 71 (T): N 115.510 115.510 114.568 0.942 RESID 71 (T): HA 4.094 4.094 4.125 -0.031 RESID 71 (T): C 176.240 176.240 175.765 0.475 RESID 71 (T): CA 63.950 63.950 65.320 -1.370 RESID 71 (T): CB 68.280 68.280 68.457 -0.177 RESID 71 (T): H 8.546 8.546 8.795 -0.249 RESID 72 (N): N 117.010 117.010 118.633 -1.623 RESID 72 (N): HA 4.564 4.564 4.748 -0.184 RESID 72 (N): C 177.340 177.340 175.810 1.530 RESID 72 (N): CA 52.710 52.710 53.475 -0.765 RESID 72 (N): CB 37.220 37.220 38.688 -1.468 RESID 72 (N): H 8.162 8.162 8.190 -0.028 RESID 73 (G): N 106.660 106.660 107.434 -0.774 RESID 73 (G): C 175.020 175.020 173.520 1.500 RESID 73 (G): CA 45.700 45.700 45.648 0.052 RESID 73 (G): H 7.985 7.985 7.923 0.062 RESID 74 (K): N 120.730 120.730 118.968 1.762 RESID 74 (K): HA 4.298 4.298 4.613 -0.315 RESID 74 (K): C 175.720 175.720 175.737 -0.017 RESID 74 (K): CA 55.730 55.730 53.994 1.736 RESID 74 (K): CB 32.490 32.490 33.923 -1.433 RESID 74 (K): H 7.820 7.820 7.937 -0.117 RESID 75 (Q): N 119.590 119.590 120.800 -1.210 RESID 75 (Q): HA 4.156 4.156 4.456 -0.300 RESID 75 (Q): C 176.490 176.490 175.914 0.576 RESID 75 (Q): CA 55.580 55.580 56.356 -0.776 RESID 75 (Q): CB 29.020 29.020 29.452 -0.432 RESID 75 (Q): H 8.273 8.273 8.633 -0.360 RESID 76 (A): N 129.340 129.340 128.446 0.894 RESID 76 (A): HA 4.166 4.166 4.451 -0.285 RESID 76 (A): C 174.920 174.920 175.129 -0.209 RESID 76 (A): CA 50.080 50.080 50.101 -0.021 RESID 76 (A): CB 17.880 17.880 17.991 -0.111 RESID 76 (A): H 8.698 8.698 8.223 0.475 RESID 77 (P): HA 4.237 4.237 4.065 0.172 RESID 77 (P): C 178.170 178.170 176.688 1.482 RESID 77 (P): CA 62.170 62.170 62.606 -0.436 RESID 77 (P): CB 31.470 31.470 31.441 0.029 RESID 78 (D): N 121.040 121.040 119.532 1.508 RESID 78 (D): HA 4.217 4.217 4.326 -0.109 RESID 78 (D): C 176.610 176.610 176.511 0.099 RESID 78 (D): CA 56.500 56.500 56.142 0.358 RESID 78 (D): CB 40.530 40.530 41.039 -0.510 RESID 78 (D): H 8.607 8.607 8.478 0.129 RESID 79 (W): N 114.440 114.440 113.486 0.954 RESID 79 (W): HA 4.492 4.492 4.628 -0.136 RESID 79 (W): C 175.280 175.280 175.086 0.194 RESID 79 (W): CA 54.630 54.630 55.332 -0.702 RESID 79 (W): CB 29.140 29.140 29.168 -0.028 RESID 79 (W): H 6.768 6.768 7.276 -0.508 RESID 80 (L): N 123.450 123.450 124.579 -1.129 RESID 80 (L): HA 4.761 4.761 4.763 -0.002 RESID 80 (L): C 174.270 174.270 175.477 -1.207 RESID 80 (L): CA 54.850 54.850 53.670 1.180 RESID 80 (L): CB 41.890 41.890 41.418 0.472 RESID 80 (L): H 6.577 6.577 6.859 -0.282 RESID 81 (A): N 130.910 130.910 130.192 0.718 RESID 81 (A): HA 4.667 4.667 4.688 -0.021 RESID 81 (A): C 175.210 175.210 175.427 -0.217 RESID 81 (A): CA 50.310 50.310 50.753 -0.443 RESID 81 (A): CB 23.270 23.270 22.047 1.223 RESID 81 (A): H 9.037 9.037 8.962 0.075 RESID 82 (A): N 119.120 119.120 125.154 -6.034 RESID 82 (A): HA 5.677 5.677 5.134 0.543 RESID 82 (A): C 177.280 177.280 176.641 0.639 RESID 82 (A): CA 51.010 51.010 50.868 0.142 RESID 82 (A): CB 22.240 22.240 21.447 0.793 RESID 82 (A): H 8.159 8.159 8.400 -0.241 RESID 83 (E): N 116.910 116.910 123.106 -6.196 RESID 83 (E): HA 4.938 4.938 4.884 0.054 RESID 83 (E): C 172.560 172.560 174.385 -1.825 RESID 83 (E): CA 53.010 53.010 52.752 0.258 RESID 83 (E): CB 32.470 32.470 31.182 1.288 RESID 83 (E): H 8.614 8.614 8.675 -0.061 RESID 84 (P): HA 5.513 5.513 4.713 0.800 RESID 84 (P): C 177.340 177.340 175.951 1.389 RESID 84 (P): CA 62.930 62.930 62.985 -0.055 RESID 84 (P): CB 32.420 32.420 31.772 0.648 N HA C CA CB H RESID 9 (R): -2.537 -0.083 1.108 0.419 1.387 -0.356 RESID 10 (E): -1.850 -0.120 0.806 1.725 -1.146 0.506 RESID 11 (N): 1.185 -0.067 1.967 0.916 -1.125 -0.032 RESID 12 (L): -2.333 0.167 2.113 0.891 2.419 -0.419 RESID 13 (Y): -5.855 0.132 1.216 0.217 -1.065 0.370 RESID 14 (F): -3.808 -0.102 0.685 1.595 -1.050 0.125 RESID 15 (Q): -1.985 -0.220 0.534 0.887 0.558 -0.526 RESID 16 (G): -4.103 ----- 0.097 0.734 ----- -0.268 RESID 17 (H): -1.999 -0.708 0.321 -1.038 0.944 -0.198 RESID 18 (M): -2.859 -0.167 0.428 1.221 -2.655 0.424 RESID 19 (A): 1.591 -0.368 1.120 1.267 1.440 -0.367 RESID 20 (A): 1.292 0.416 -0.334 -1.640 0.889 0.465 RESID 21 (P): ----- 0.095 -0.815 -8.132 0.795 ----- RESID 22 (A): 2.306 0.033 -0.640 0.581 -0.776 0.800 RESID 23 (R): 0.249 0.040 1.005 0.057 1.508 0.690 RESID 24 (F): 4.277 0.067 1.413 0.124 0.009 1.255 RESID 25 (C): -2.548 -0.110 -1.063 -3.495 10.116 -0.095 RESID 26 (V): 3.052 0.050 -0.329 -0.331 -0.049 0.514 RESID 27 (Y): -2.917 -0.437 0.131 1.251 0.189 -0.666 RESID 28 (Y): 0.087 -0.113 -0.183 0.553 1.148 0.173 RESID 29 (D): -4.477 0.218 2.002 -1.584 -0.371 -0.086 RESID 30 (G): -0.221 ----- 1.119 -1.131 ----- 0.112 RESID 31 (H): -2.312 -0.235 0.839 0.323 0.540 -0.416 RESID 32 (L): 1.287 0.132 0.606 1.477 -1.799 0.926 RESID 33 (P): ----- -0.336 0.095 0.124 0.152 ----- RESID 34 (A): -1.150 -0.026 0.662 0.780 0.720 0.172 RESID 35 (T): -9.571 0.211 1.556 -1.054 0.726 -0.494 RESID 36 (R): 0.772 0.098 -0.496 0.505 -0.756 0.398 RESID 37 (V): -1.345 0.126 -0.076 -0.338 1.869 -0.068 RESID 38 (L): 1.609 -0.194 0.668 1.410 -0.023 0.163 RESID 39 (L): -2.104 0.248 -0.325 -0.264 -0.752 0.252 RESID 40 (M): 3.181 -0.147 0.228 1.217 1.694 -0.409 RESID 41 (Y): 4.242 -0.904 -0.538 0.907 -0.352 0.119 RESID 42 (V): 1.301 -0.185 0.890 0.413 -0.437 0.122 RESID 43 (R): 2.476 -0.497 0.328 1.163 -1.303 0.076 RESID 44 (I): 2.935 -0.097 0.081 2.356 1.626 0.143 RESID 45 (G): -0.547 ----- 1.278 -0.820 ----- 0.327 RESID 46 (T): -1.250 0.207 -1.253 0.627 0.933 0.065 RESID 47 (T): -3.508 0.155 0.516 -1.179 1.369 -0.593 RESID 48 (A): -1.517 0.024 0.370 -0.157 2.203 -0.336 RESID 49 (T): -1.530 -0.031 0.331 0.066 0.293 -0.001 RESID 50 (I): -2.879 0.223 -0.372 0.264 1.600 0.208 RESID 51 (T): -1.723 0.015 0.987 -0.239 -0.420 -0.026 RESID 52 (A): 0.314 -0.223 -0.315 0.837 1.086 0.314 RESID 53 (R): -3.573 -0.107 1.159 0.416 -0.776 0.093 RESID 54 (G): 0.974 ----- 0.147 0.246 ----- 0.273 RESID 55 (H): -1.862 0.363 -1.304 -1.278 1.874 -0.112 RESID 56 (E): -4.681 0.068 0.677 0.089 1.014 -0.548 RESID 57 (F): -3.614 0.063 -0.810 0.107 0.515 0.087 RESID 58 (E): -0.524 0.554 0.276 -0.369 0.037 -0.439 RESID 59 (V): -0.772 0.615 1.170 -0.650 -1.986 -0.047 RESID 60 (E): -2.677 -0.324 0.403 0.709 -1.345 -0.674 RESID 61 (A): 0.935 0.089 -1.129 -1.407 -1.477 -0.649 RESID 62 (K): 1.384 -0.260 0.666 1.700 1.448 0.807 RESID 63 (D): -2.996 -0.286 0.427 0.213 -1.415 -0.231 RESID 64 (Q): -2.954 -0.090 -0.031 0.212 -0.596 -0.041 RESID 65 (N): 1.905 -0.192 2.535 1.140 -1.875 0.162 RESID 66 (C): -4.146 0.243 0.942 -3.970 11.649 0.698 RESID 67 (K): -5.073 -0.003 2.061 1.472 -0.285 -0.899 RESID 68 (V): -1.231 -0.439 0.201 2.631 -1.870 0.485 RESID 69 (I): 4.297 -0.466 -0.286 1.101 0.745 0.854 RESID 70 (L): -1.831 0.677 1.462 -2.519 -1.472 -0.387 RESID 71 (T): 0.942 -0.031 0.475 -1.370 -0.177 -0.249 RESID 72 (N): -1.623 -0.184 1.530 -0.765 -1.468 -0.028 RESID 73 (G): -0.774 ----- 1.500 0.052 ----- 0.062 RESID 74 (K): 1.762 -0.315 -0.017 1.736 -1.433 -0.117 RESID 75 (Q): -1.210 -0.300 0.576 -0.776 -0.432 -0.360 RESID 76 (A): 0.894 -0.285 -0.209 -0.021 -0.111 0.475 RESID 77 (P): ----- 0.172 1.482 -0.436 0.029 ----- RESID 78 (D): 1.508 -0.109 0.099 0.358 -0.510 0.129 RESID 79 (W): 0.954 -0.136 0.194 -0.702 -0.028 -0.508 RESID 80 (L): -1.129 -0.002 -1.207 1.180 0.472 -0.282 RESID 81 (A): 0.718 -0.021 -0.217 -0.443 1.223 0.075 RESID 82 (A): -6.034 0.543 0.639 0.142 0.793 -0.241 RESID 83 (E): -6.196 0.054 -1.825 0.258 1.288 -0.061 RESID 84 (P): ----- 0.800 1.389 -0.055 0.648 ----- DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 73 Average Difference: 0.966 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 82 Average Difference: -0.010 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 77 Average Difference: -0.411 +/- 0.879 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 77 Average Difference: -0.036 +/- 1.493 ppm DATA CS_STAT_INFO CB RMS: 2.162 ppm Count: 71 Average Difference: -0.375 +/- 2.144 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 73 Average Difference: -0.025 +/- 0.425 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 112.314 -1.594 RESID 8 (G): C 174.650 174.650 173.367 1.283 RESID 8 (G): CA 45.470 45.470 45.437 0.033 RESID 8 (G): H 8.462 8.462 8.223 0.239 RESID 9 (R): N 120.430 120.430 121.383 -0.953 RESID 9 (R): HA 4.318 4.318 4.607 -0.289 RESID 9 (R): C 176.790 176.790 175.562 1.228 RESID 9 (R): CA 56.340 56.340 55.328 1.012 RESID 9 (R): CB 30.530 30.530 29.869 0.662 RESID 9 (R): H 8.206 8.206 8.080 0.126 RESID 10 (E): N 121.220 121.220 125.595 -4.375 RESID 10 (E): HA 4.210 4.210 4.495 -0.285 RESID 10 (E): C 176.600 176.600 175.122 1.478 RESID 10 (E): CA 57.270 57.270 56.336 0.934 RESID 10 (E): CB 29.780 29.780 29.788 -0.008 RESID 10 (E): H 8.562 8.562 8.958 -0.396 RESID 11 (N): N 118.900 118.900 119.776 -0.876 RESID 11 (N): HA 4.670 4.670 4.680 -0.010 RESID 11 (N): C 175.420 175.420 173.796 1.624 RESID 11 (N): CA 53.450 53.450 52.990 0.460 RESID 11 (N): CB 38.710 38.710 38.992 -0.282 RESID 11 (N): H 8.337 8.337 8.291 0.046 RESID 12 (L): N 121.830 121.830 124.663 -2.833 RESID 12 (L): HA 4.192 4.192 4.131 0.061 RESID 12 (L): C 177.290 177.290 175.644 1.646 RESID 12 (L): CA 55.630 55.630 53.513 2.117 RESID 12 (L): CB 42.260 42.260 41.587 0.673 RESID 12 (L): H 7.988 7.988 8.240 -0.252 RESID 13 (Y): N 119.550 119.550 125.352 -5.802 RESID 13 (Y): HA 4.498 4.498 4.035 0.463 RESID 13 (Y): C 175.950 175.950 175.704 0.246 RESID 13 (Y): CA 57.930 57.930 58.474 -0.544 RESID 13 (Y): CB 38.590 38.590 39.119 -0.529 RESID 13 (Y): H 7.966 7.966 8.175 -0.209 RESID 14 (F): N 121.130 121.130 127.753 -6.623 RESID 14 (F): HA 4.524 4.524 4.373 0.151 RESID 14 (F): C 175.820 175.820 175.272 0.548 RESID 14 (F): CA 57.950 57.950 58.729 -0.779 RESID 14 (F): CB 39.510 39.510 38.107 1.403 RESID 14 (F): H 8.006 8.006 8.281 -0.275 RESID 15 (Q): N 121.840 121.840 122.895 -1.055 RESID 15 (Q): HA 4.185 4.185 4.316 -0.131 RESID 15 (Q): C 176.420 176.420 175.249 1.171 RESID 15 (Q): CA 56.180 56.180 56.017 0.162 RESID 15 (Q): CB 29.110 29.110 30.003 -0.893 RESID 15 (Q): H 8.217 8.217 8.496 -0.279 RESID 16 (G): N 108.430 108.430 107.871 0.559 RESID 16 (G): C 174.140 174.140 173.372 0.768 RESID 16 (G): CA 45.310 45.310 45.398 -0.088 RESID 16 (G): H 7.907 7.907 7.398 0.509 RESID 17 (H): N 117.990 117.990 117.839 0.151 RESID 17 (H): HA 3.877 3.877 4.565 -0.688 RESID 17 (H): C 174.610 174.610 174.893 -0.283 RESID 17 (H): CA 55.430 55.430 57.672 -2.241 RESID 17 (H): CB 29.280 29.280 30.329 -1.049 RESID 17 (H): H 8.250 8.250 8.727 -0.477 RESID 18 (M): N 121.430 121.430 118.313 3.117 RESID 18 (M): HA 4.395 4.395 4.488 -0.093 RESID 18 (M): C 175.750 175.750 175.161 0.589 RESID 18 (M): CA 55.660 55.660 54.357 1.303 RESID 18 (M): CB 32.740 32.740 34.138 -1.398 RESID 18 (M): H 8.320 8.320 7.562 0.757 RESID 19 (A): N 125.550 125.550 126.281 -0.731 RESID 19 (A): HA 4.272 4.272 4.291 -0.019 RESID 19 (A): C 176.950 176.950 176.741 0.209 RESID 19 (A): CA 52.260 52.260 52.297 -0.037 RESID 19 (A): CB 19.130 19.130 18.335 0.795 RESID 19 (A): H 8.262 8.262 8.396 -0.134 RESID 20 (A): N 124.430 124.430 119.238 5.192 RESID 20 (A): HA 4.536 4.536 4.461 0.075 RESID 20 (A): C 175.390 175.390 175.783 -0.393 RESID 20 (A): CA 50.100 50.100 51.995 -1.895 RESID 20 (A): CB 18.420 18.420 16.876 1.544 RESID 20 (A): H 8.083 8.083 7.779 0.304 RESID 21 (P): HA 4.450 4.450 4.326 0.124 RESID 21 (P): C 175.770 175.770 175.698 0.072 RESID 21 (P): CA 55.520 55.520 63.524 -8.004 RESID 21 (P): CB 32.960 32.960 32.352 0.608 RESID 22 (A): N 124.420 124.420 121.582 2.838 RESID 22 (A): HA 4.333 4.333 4.605 -0.272 RESID 22 (A): C 176.920 176.920 176.156 0.764 RESID 22 (A): CA 52.350 52.350 51.012 1.338 RESID 22 (A): CB 19.190 19.190 21.046 -1.856 RESID 22 (A): H 8.235 8.235 7.382 0.853 RESID 23 (R): N 120.140 120.140 121.389 -1.249 RESID 23 (R): HA 4.343 4.343 4.584 -0.241 RESID 23 (R): C 176.220 176.220 175.528 0.692 RESID 23 (R): CA 57.000 57.000 56.173 0.827 RESID 23 (R): CB 33.490 33.490 33.722 -0.232 RESID 23 (R): H 9.271 9.271 9.107 0.164 RESID 24 (F): N 119.130 119.130 116.422 2.708 RESID 24 (F): HA 5.382 5.382 5.256 0.126 RESID 24 (F): C 175.910 175.910 174.163 1.747 RESID 24 (F): CA 56.850 56.850 56.543 0.307 RESID 24 (F): CB 43.560 43.560 43.879 -0.319 RESID 24 (F): H 9.270 9.270 7.949 1.321 RESID 25 (C): N 116.300 116.300 119.341 -3.041 RESID 25 (C): HA 5.319 5.319 5.504 -0.185 RESID 25 (C): C 172.990 172.990 174.345 -1.355 RESID 25 (C): CA 54.200 54.200 57.806 -3.606 RESID 25 (C): CB 39.740 39.740 29.000 10.740 RESID 25 (C): H 9.254 9.254 9.364 -0.110 RESID 26 (V): N 126.290 126.290 123.908 2.382 RESID 26 (V): HA 4.382 4.382 4.331 0.051 RESID 26 (V): C 174.520 174.520 174.814 -0.294 RESID 26 (V): CA 60.740 60.740 61.143 -0.403 RESID 26 (V): CB 32.380 32.380 32.323 0.057 RESID 26 (V): H 9.512 9.512 9.070 0.442 RESID 27 (Y): N 123.620 123.620 126.006 -2.386 RESID 27 (Y): HA 5.144 5.144 5.598 -0.454 RESID 27 (Y): C 175.400 175.400 175.283 0.117 RESID 27 (Y): CA 57.100 57.100 55.559 1.541 RESID 27 (Y): CB 40.860 40.860 40.531 0.329 RESID 27 (Y): H 8.240 8.240 8.934 -0.694 RESID 28 (Y): N 119.740 119.740 119.727 0.013 RESID 28 (Y): HA 5.273 5.273 5.214 0.059 RESID 28 (Y): C 174.590 174.590 174.732 -0.142 RESID 28 (Y): CA 56.900 56.900 56.122 0.778 RESID 28 (Y): CB 44.090 44.090 42.730 1.360 RESID 28 (Y): H 9.448 9.448 9.220 0.228 RESID 29 (D): N 118.650 118.650 122.325 -3.675 RESID 29 (D): HA 5.255 5.255 5.120 0.135 RESID 29 (D): C 177.670 177.670 175.791 1.879 RESID 29 (D): CA 52.800 52.800 54.018 -1.218 RESID 29 (D): CB 41.350 41.350 41.681 -0.331 RESID 29 (D): H 8.995 8.995 9.177 -0.182 RESID 30 (G): N 114.740 114.740 115.877 -1.137 RESID 30 (G): C 173.320 173.320 172.815 0.505 RESID 30 (G): CA 44.110 44.110 45.341 -1.231 RESID 30 (G): H 9.046 9.046 8.839 0.207 RESID 31 (H): N 113.880 113.880 115.570 -1.690 RESID 31 (H): HA 4.493 4.493 4.492 0.001 RESID 31 (H): C 175.230 175.230 174.835 0.395 RESID 31 (H): CA 55.980 55.980 56.365 -0.385 RESID 31 (H): CB 30.630 30.630 29.983 0.647 RESID 31 (H): H 8.306 8.306 8.372 -0.066 RESID 32 (L): N 124.060 124.060 122.250 1.810 RESID 32 (L): HA 4.824 4.824 4.606 0.218 RESID 32 (L): C 176.030 176.030 176.102 -0.072 RESID 32 (L): CA 52.080 52.080 50.563 1.517 RESID 32 (L): CB 41.540 41.540 43.372 -1.832 RESID 32 (L): H 8.477 8.477 7.234 1.243 RESID 33 (P): HA 3.753 3.753 4.212 -0.459 RESID 33 (P): C 177.880 177.880 176.777 1.103 RESID 33 (P): CA 65.500 65.500 64.702 0.798 RESID 33 (P): CB 31.770 31.770 31.795 -0.025 RESID 34 (A): N 115.220 115.220 118.190 -2.970 RESID 34 (A): HA 4.193 4.193 4.367 -0.174 RESID 34 (A): C 179.120 179.120 177.529 1.591 RESID 34 (A): CA 54.610 54.610 53.148 1.462 RESID 34 (A): CB 19.430 19.430 19.409 0.021 RESID 34 (A): H 8.193 8.193 7.948 0.245 RESID 35 (T): N 102.120 102.120 112.832 -10.712 RESID 35 (T): HA 4.597 4.597 4.407 0.190 RESID 35 (T): C 175.610 175.610 173.399 2.211 RESID 35 (T): CA 60.400 60.400 61.521 -1.121 RESID 35 (T): CB 70.550 70.550 69.871 0.679 RESID 35 (T): H 7.187 7.187 7.777 -0.590 RESID 36 (R): N 122.520 122.520 123.191 -0.671 RESID 36 (R): HA 4.763 4.763 4.661 0.102 RESID 36 (R): C 175.220 175.220 175.220 0.000 RESID 36 (R): CA 56.090 56.090 54.072 2.018 RESID 36 (R): CB 29.880 29.880 30.016 -0.136 RESID 36 (R): H 7.918 7.918 7.505 0.413 RESID 37 (V): N 122.110 122.110 125.612 -3.502 RESID 37 (V): HA 4.341 4.341 4.204 0.137 RESID 37 (V): C 175.690 175.690 175.430 0.260 RESID 37 (V): CA 61.330 61.330 60.903 0.427 RESID 37 (V): CB 35.050 35.050 32.623 2.427 RESID 37 (V): H 8.603 8.603 8.846 -0.243 RESID 38 (L): N 130.470 130.470 129.970 0.500 RESID 38 (L): HA 3.769 3.769 4.112 -0.343 RESID 38 (L): C 176.510 176.510 175.948 0.562 RESID 38 (L): CA 57.370 57.370 56.465 0.905 RESID 38 (L): CB 41.820 41.820 41.484 0.335 RESID 38 (L): H 8.708 8.708 8.798 -0.090 RESID 39 (L): N 126.440 126.440 128.651 -2.211 RESID 39 (L): HA 4.627 4.627 4.561 0.066 RESID 39 (L): C 176.800 176.800 176.804 -0.004 RESID 39 (L): CA 55.730 55.730 56.039 -0.309 RESID 39 (L): CB 42.330 42.330 43.215 -0.885 RESID 39 (L): H 9.254 9.254 9.054 0.200 RESID 40 (M): N 114.550 114.550 111.451 3.099 RESID 40 (M): HA 4.471 4.471 4.597 -0.126 RESID 40 (M): C 173.750 173.750 173.463 0.287 RESID 40 (M): CA 56.040 56.040 54.766 1.274 RESID 40 (M): CB 36.880 36.880 35.333 1.547 RESID 40 (M): H 7.054 7.054 7.519 -0.465 RESID 41 (Y): N 123.270 123.270 118.834 4.436 RESID 41 (Y): HA 4.813 4.813 5.401 -0.588 RESID 41 (Y): C 175.680 175.680 176.035 -0.355 RESID 41 (Y): CA 57.940 57.940 57.016 0.924 RESID 41 (Y): CB 39.460 39.460 40.249 -0.789 RESID 41 (Y): H 8.563 8.563 8.399 0.164 RESID 42 (V): N 123.930 123.930 122.254 1.676 RESID 42 (V): HA 4.409 4.409 4.531 -0.122 RESID 42 (V): C 175.600 175.600 175.277 0.323 RESID 42 (V): CA 61.480 61.480 61.069 0.411 RESID 42 (V): CB 35.310 35.310 34.324 0.986 RESID 42 (V): H 9.442 9.442 9.388 0.054 RESID 43 (R): N 129.290 129.290 128.460 0.830 RESID 43 (R): HA 3.924 3.924 4.315 -0.391 RESID 43 (R): C 177.010 177.010 176.539 0.471 RESID 43 (R): CA 56.760 56.760 55.923 0.837 RESID 43 (R): CB 29.980 29.980 31.085 -1.105 RESID 43 (R): H 8.940 8.940 8.895 0.045 RESID 44 (I): N 128.260 128.260 125.907 2.353 RESID 44 (I): HA 3.686 3.686 3.833 -0.147 RESID 44 (I): C 177.020 177.020 177.494 -0.474 RESID 44 (I): CA 64.930 64.930 62.124 2.806 RESID 44 (I): CB 37.240 37.240 35.407 1.833 RESID 44 (I): H 8.345 8.345 8.374 -0.029 RESID 45 (G): N 115.530 115.530 116.779 -1.249 RESID 45 (G): C 174.860 174.860 173.916 0.944 RESID 45 (G): CA 44.240 44.240 45.020 -0.780 RESID 45 (G): H 9.423 9.423 9.237 0.186 RESID 46 (T): N 111.410 111.410 113.946 -2.536 RESID 46 (T): HA 4.974 4.974 4.751 0.223 RESID 46 (T): C 172.310 172.310 173.761 -1.451 RESID 46 (T): CA 60.280 60.280 60.281 -0.001 RESID 46 (T): CB 72.160 72.160 71.437 0.723 RESID 46 (T): H 7.925 7.925 7.896 0.029 RESID 47 (T): N 109.430 109.430 113.381 -3.951 RESID 47 (T): HA 5.383 5.383 5.247 0.136 RESID 47 (T): C 174.560 174.560 174.011 0.549 RESID 47 (T): CA 59.240 59.240 60.189 -0.949 RESID 47 (T): CB 71.840 71.840 70.694 1.146 RESID 47 (T): H 7.784 7.784 8.324 -0.540 RESID 48 (A): N 122.630 122.630 124.503 -1.873 RESID 48 (A): HA 4.658 4.658 4.619 0.039 RESID 48 (A): C 175.620 175.620 175.334 0.286 RESID 48 (A): CA 51.600 51.600 51.387 0.213 RESID 48 (A): CB 24.410 24.410 22.116 2.294 RESID 48 (A): H 8.681 8.681 8.898 -0.217 RESID 49 (T): N 116.020 116.020 118.349 -2.329 RESID 49 (T): HA 4.914 4.914 4.677 0.237 RESID 49 (T): C 174.400 174.400 174.307 0.093 RESID 49 (T): CA 62.320 62.320 62.049 0.271 RESID 49 (T): CB 69.260 69.260 68.905 0.355 RESID 49 (T): H 8.347 8.347 8.407 -0.060 RESID 50 (I): N 126.050 126.050 130.062 -4.012 RESID 50 (I): HA 4.436 4.436 4.290 0.146 RESID 50 (I): C 175.080 175.080 175.537 -0.457 RESID 50 (I): CA 59.510 59.510 59.272 0.238 RESID 50 (I): CB 40.670 40.670 38.497 2.173 RESID 50 (I): H 9.199 9.199 8.881 0.318 RESID 51 (T): N 120.630 120.630 123.842 -3.212 RESID 51 (T): HA 5.312 5.312 5.132 0.180 RESID 51 (T): C 174.250 174.250 173.325 0.925 RESID 51 (T): CA 61.030 61.030 61.307 -0.277 RESID 51 (T): CB 69.850 69.850 69.703 0.147 RESID 51 (T): H 8.500 8.500 8.680 -0.180 RESID 52 (A): N 127.710 127.710 127.823 -0.113 RESID 52 (A): HA 4.711 4.711 4.927 -0.216 RESID 52 (A): C 176.530 176.530 176.873 -0.343 RESID 52 (A): CA 51.980 51.980 51.493 0.487 RESID 52 (A): CB 22.720 22.720 21.625 1.095 RESID 52 (A): H 9.202 9.202 9.130 0.072 RESID 53 (R): N 118.780 118.780 122.450 -3.670 RESID 53 (R): HA 3.856 3.856 4.014 -0.158 RESID 53 (R): C 177.070 177.070 175.882 1.188 RESID 53 (R): CA 57.030 57.030 56.670 0.360 RESID 53 (R): CB 27.040 27.040 28.087 -1.047 RESID 53 (R): H 9.303 9.303 9.238 0.065 RESID 54 (G): N 104.070 104.070 103.400 0.670 RESID 54 (G): C 174.110 174.110 173.624 0.486 RESID 54 (G): CA 45.360 45.360 44.909 0.451 RESID 54 (G): H 8.714 8.714 8.395 0.319 RESID 55 (H): N 119.170 119.170 120.967 -1.797 RESID 55 (H): HA 4.776 4.776 4.619 0.157 RESID 55 (H): C 172.310 172.310 173.240 -0.930 RESID 55 (H): CA 54.030 54.030 55.017 -0.987 RESID 55 (H): CB 32.100 32.100 31.206 0.894 RESID 55 (H): H 8.227 8.227 8.145 0.082 RESID 56 (E): N 119.640 119.640 123.305 -3.665 RESID 56 (E): HA 5.087 5.087 5.185 -0.098 RESID 56 (E): C 176.150 176.150 175.285 0.865 RESID 56 (E): CA 55.090 55.090 53.980 1.110 RESID 56 (E): CB 31.780 31.780 30.349 1.431 RESID 56 (E): H 8.024 8.024 8.517 -0.493 RESID 57 (F): N 121.660 121.660 124.825 -3.165 RESID 57 (F): HA 4.774 4.774 4.694 0.080 RESID 57 (F): C 173.930 173.930 175.039 -1.109 RESID 57 (F): CA 56.470 56.470 56.577 -0.107 RESID 57 (F): CB 41.450 41.450 40.998 0.452 RESID 57 (F): H 9.219 9.219 9.201 0.018 RESID 58 (E): N 125.630 125.630 126.698 -1.068 RESID 58 (E): HA 5.224 5.224 4.664 0.560 RESID 58 (E): C 175.820 175.820 175.684 0.136 RESID 58 (E): CA 55.460 55.460 55.666 -0.206 RESID 58 (E): CB 29.950 29.950 29.650 0.300 RESID 58 (E): H 8.597 8.597 9.034 -0.437 RESID 59 (V): N 120.690 120.690 121.984 -1.294 RESID 59 (V): HA 5.415 5.415 4.876 0.539 RESID 59 (V): C 174.790 174.790 174.003 0.787 RESID 59 (V): CA 58.550 58.550 59.424 -0.874 RESID 59 (V): CB 34.150 34.150 35.276 -1.126 RESID 59 (V): H 8.809 8.809 9.024 -0.215 RESID 60 (E): N 118.570 118.570 124.455 -5.885 RESID 60 (E): HA 4.617 4.617 4.841 -0.224 RESID 60 (E): C 176.050 176.050 175.828 0.222 RESID 60 (E): CA 54.180 54.180 53.860 0.320 RESID 60 (E): CB 32.050 32.050 32.804 -0.754 RESID 60 (E): H 8.024 8.024 8.702 -0.678 RESID 61 (A): N 132.630 132.630 131.983 0.647 RESID 61 (A): HA 4.699 4.699 4.592 0.107 RESID 61 (A): C 176.260 176.260 177.082 -0.822 RESID 61 (A): CA 50.520 50.520 51.500 -0.980 RESID 61 (A): CB 17.710 17.710 18.248 -0.538 RESID 61 (A): H 8.230 8.230 8.885 -0.655 RESID 62 (K): N 126.080 126.080 122.881 3.199 RESID 62 (K): HA 3.998 3.998 4.146 -0.148 RESID 62 (K): C 177.030 177.030 176.777 0.253 RESID 62 (K): CA 59.590 59.590 58.789 0.801 RESID 62 (K): CB 34.540 34.540 32.870 1.670 RESID 62 (K): H 9.070 9.070 7.930 1.140 RESID 63 (D): N 110.550 110.550 116.499 -5.949 RESID 63 (D): HA 4.386 4.386 4.836 -0.450 RESID 63 (D): C 175.810 175.810 176.545 -0.735 RESID 63 (D): CA 53.150 53.150 52.582 0.568 RESID 63 (D): CB 41.250 41.250 43.289 -2.039 RESID 63 (D): H 7.507 7.507 8.076 -0.569 RESID 64 (Q): N 112.740 112.740 120.885 -8.145 RESID 64 (Q): HA 4.100 4.100 4.196 -0.096 RESID 64 (Q): C 175.950 175.950 176.237 -0.287 RESID 64 (Q): CA 57.690 57.690 57.293 0.397 RESID 64 (Q): CB 27.840 27.840 28.518 -0.678 RESID 64 (Q): H 8.410 8.410 8.803 -0.393 RESID 65 (N): N 117.790 117.790 117.414 0.376 RESID 65 (N): HA 4.579 4.579 4.704 -0.125 RESID 65 (N): C 177.250 177.250 174.963 2.287 RESID 65 (N): CA 55.120 55.120 53.845 1.275 RESID 65 (N): CB 37.910 37.910 39.987 -2.077 RESID 65 (N): H 8.747 8.747 7.985 0.762 RESID 66 (C): N 112.640 112.640 116.141 -3.501 RESID 66 (C): HA 4.425 4.425 4.215 0.210 RESID 66 (C): C 174.970 174.970 173.700 1.270 RESID 66 (C): CA 55.130 55.130 59.076 -3.946 RESID 66 (C): CB 36.160 36.160 24.725 11.435 RESID 66 (C): H 8.527 8.527 7.834 0.693 RESID 67 (K): N 116.240 116.240 120.997 -4.757 RESID 67 (K): HA 4.177 4.177 4.484 -0.307 RESID 67 (K): C 178.480 178.480 176.162 2.318 RESID 67 (K): CA 56.860 56.860 54.411 2.449 RESID 67 (K): CB 32.120 32.120 33.887 -1.767 RESID 67 (K): H 8.014 8.014 8.200 -0.186 RESID 68 (V): N 126.980 126.980 126.472 0.508 RESID 68 (V): HA 3.675 3.675 4.240 -0.565 RESID 68 (V): C 174.460 174.460 174.482 -0.022 RESID 68 (V): CA 64.750 64.750 61.751 2.999 RESID 68 (V): CB 30.160 30.160 31.596 -1.437 RESID 68 (V): H 8.967 8.967 8.676 0.291 RESID 69 (I): N 132.540 132.540 129.567 2.973 RESID 69 (I): HA 4.179 4.179 4.580 -0.401 RESID 69 (I): C 175.060 175.060 174.952 0.108 RESID 69 (I): CA 60.560 60.560 59.764 0.796 RESID 69 (I): CB 41.490 41.490 39.880 1.610 RESID 69 (I): H 8.689 8.689 7.919 0.770 RESID 70 (L): N 125.290 125.290 128.830 -3.540 RESID 70 (L): HA 5.298 5.298 4.916 0.382 RESID 70 (L): C 180.800 180.800 179.045 1.755 RESID 70 (L): CA 53.190 53.190 54.897 -1.706 RESID 70 (L): CB 41.150 41.150 42.978 -1.828 RESID 70 (L): H 8.829 8.829 9.361 -0.532 RESID 71 (T): N 115.510 115.510 115.724 -0.214 RESID 71 (T): HA 4.094 4.094 4.132 -0.038 RESID 71 (T): C 176.240 176.240 175.372 0.868 RESID 71 (T): CA 63.950 63.950 65.042 -1.092 RESID 71 (T): CB 68.280 68.280 68.273 0.007 RESID 71 (T): H 8.546 8.546 8.772 -0.226 RESID 72 (N): N 117.010 117.010 118.442 -1.432 RESID 72 (N): HA 4.564 4.564 4.801 -0.237 RESID 72 (N): C 177.340 177.340 175.806 1.534 RESID 72 (N): CA 52.710 52.710 53.705 -0.995 RESID 72 (N): CB 37.220 37.220 39.255 -2.035 RESID 72 (N): H 8.162 8.162 8.061 0.101 RESID 73 (G): N 106.660 106.660 108.812 -2.152 RESID 73 (G): C 175.020 175.020 173.784 1.236 RESID 73 (G): CA 45.700 45.700 45.221 0.478 RESID 73 (G): H 7.985 7.985 8.284 -0.299 RESID 74 (K): N 120.730 120.730 120.719 0.011 RESID 74 (K): HA 4.298 4.298 4.603 -0.305 RESID 74 (K): C 175.720 175.720 175.053 0.667 RESID 74 (K): CA 55.730 55.730 54.329 1.401 RESID 74 (K): CB 32.490 32.490 34.204 -1.714 RESID 74 (K): H 7.820 7.820 7.550 0.270 RESID 75 (Q): N 119.590 119.590 122.785 -3.195 RESID 75 (Q): HA 4.156 4.156 4.944 -0.788 RESID 75 (Q): C 176.490 176.490 175.429 1.061 RESID 75 (Q): CA 55.580 55.580 54.827 0.753 RESID 75 (Q): CB 29.020 29.020 30.668 -1.648 RESID 75 (Q): H 8.273 8.273 8.672 -0.399 RESID 76 (A): N 129.340 129.340 129.911 -0.571 RESID 76 (A): HA 4.166 4.166 4.345 -0.179 RESID 76 (A): C 174.920 174.920 175.128 -0.208 RESID 76 (A): CA 50.080 50.080 50.200 -0.120 RESID 76 (A): CB 17.880 17.880 17.640 0.240 RESID 76 (A): H 8.698 8.698 8.181 0.517 RESID 77 (P): HA 4.237 4.237 4.113 0.124 RESID 77 (P): C 178.170 178.170 176.916 1.254 RESID 77 (P): CA 62.170 62.170 62.269 -0.099 RESID 77 (P): CB 31.470 31.470 31.524 -0.054 RESID 78 (D): N 121.040 121.040 120.438 0.602 RESID 78 (D): HA 4.217 4.217 4.311 -0.094 RESID 78 (D): C 176.610 176.610 177.457 -0.847 RESID 78 (D): CA 56.500 56.500 57.028 -0.528 RESID 78 (D): CB 40.530 40.530 40.911 -0.381 RESID 78 (D): H 8.607 8.607 8.601 0.006 RESID 79 (W): N 114.440 114.440 114.742 -0.302 RESID 79 (W): HA 4.492 4.492 4.558 -0.066 RESID 79 (W): C 175.280 175.280 175.471 -0.191 RESID 79 (W): CA 54.630 54.630 56.432 -1.802 RESID 79 (W): CB 29.140 29.140 28.955 0.185 RESID 79 (W): H 6.768 6.768 7.691 -0.923 RESID 80 (L): N 123.450 123.450 124.301 -0.851 RESID 80 (L): HA 4.761 4.761 4.997 -0.236 RESID 80 (L): C 174.270 174.270 175.398 -1.128 RESID 80 (L): CA 54.850 54.850 53.499 1.351 RESID 80 (L): CB 41.890 41.890 41.011 0.879 RESID 80 (L): H 6.577 6.577 6.903 -0.326 RESID 81 (A): N 130.910 130.910 130.169 0.741 RESID 81 (A): HA 4.667 4.667 4.645 0.022 RESID 81 (A): C 175.210 175.210 175.332 -0.122 RESID 81 (A): CA 50.310 50.310 50.734 -0.424 RESID 81 (A): CB 23.270 23.270 21.814 1.456 RESID 81 (A): H 9.037 9.037 8.743 0.294 RESID 82 (A): N 119.120 119.120 126.692 -7.572 RESID 82 (A): HA 5.677 5.677 5.396 0.281 RESID 82 (A): C 177.280 177.280 176.175 1.105 RESID 82 (A): CA 51.010 51.010 50.069 0.941 RESID 82 (A): CB 22.240 22.240 20.947 1.293 RESID 82 (A): H 8.159 8.159 8.409 -0.250 RESID 83 (E): N 116.910 116.910 121.176 -4.266 RESID 83 (E): HA 4.938 4.938 4.877 0.061 RESID 83 (E): C 172.560 172.560 174.305 -1.745 RESID 83 (E): CA 53.010 53.010 52.627 0.383 RESID 83 (E): CB 32.470 32.470 32.552 -0.082 RESID 83 (E): H 8.614 8.614 8.437 0.177 RESID 84 (P): HA 5.513 5.513 4.652 0.861 RESID 84 (P): C 177.340 177.340 175.935 1.405 RESID 84 (P): CA 62.930 62.930 63.531 -0.601 RESID 84 (P): CB 32.420 32.420 31.991 0.429 N HA C CA CB H RESID 9 (R): -0.953 -0.289 1.228 1.012 0.662 0.126 RESID 10 (E): -4.375 -0.285 1.478 0.934 -0.008 -0.396 RESID 11 (N): -0.876 -0.010 1.624 0.460 -0.282 0.046 RESID 12 (L): -2.833 0.061 1.646 2.117 0.673 -0.252 RESID 13 (Y): -5.802 0.463 0.246 -0.544 -0.529 -0.209 RESID 14 (F): -6.623 0.151 0.548 -0.779 1.403 -0.275 RESID 15 (Q): -1.055 -0.131 1.171 0.162 -0.893 -0.279 RESID 16 (G): 0.559 ----- 0.768 -0.088 ----- 0.509 RESID 17 (H): 0.151 -0.688 -0.283 -2.241 -1.049 -0.477 RESID 18 (M): 3.117 -0.093 0.589 1.303 -1.398 0.757 RESID 19 (A): -0.731 -0.019 0.209 -0.037 0.795 -0.134 RESID 20 (A): 5.192 0.075 -0.393 -1.895 1.544 0.304 RESID 21 (P): ----- 0.124 0.072 -8.004 0.608 ----- RESID 22 (A): 2.838 -0.272 0.764 1.338 -1.856 0.853 RESID 23 (R): -1.249 -0.241 0.692 0.827 -0.232 0.164 RESID 24 (F): 2.708 0.126 1.747 0.307 -0.319 1.321 RESID 25 (C): -3.041 -0.185 -1.355 -3.606 10.740 -0.110 RESID 26 (V): 2.382 0.051 -0.294 -0.403 0.057 0.442 RESID 27 (Y): -2.386 -0.454 0.117 1.541 0.329 -0.694 RESID 28 (Y): 0.013 0.059 -0.142 0.778 1.360 0.228 RESID 29 (D): -3.675 0.135 1.879 -1.218 -0.331 -0.182 RESID 30 (G): -1.137 ----- 0.505 -1.231 ----- 0.207 RESID 31 (H): -1.690 0.001 0.395 -0.385 0.647 -0.066 RESID 32 (L): 1.810 0.218 -0.072 1.517 -1.832 1.243 RESID 33 (P): ----- -0.459 1.103 0.798 -0.025 ----- RESID 34 (A): -2.970 -0.174 1.591 1.462 0.021 0.245 RESID 35 (T): -10.712 0.190 2.211 -1.121 0.679 -0.590 RESID 36 (R): -0.671 0.102 0.000 2.018 -0.136 0.413 RESID 37 (V): -3.502 0.137 0.260 0.427 2.427 -0.243 RESID 38 (L): 0.500 -0.343 0.562 0.905 0.335 -0.090 RESID 39 (L): -2.211 0.066 -0.004 -0.309 -0.885 0.200 RESID 40 (M): 3.099 -0.126 0.287 1.274 1.547 -0.465 RESID 41 (Y): 4.436 -0.588 -0.355 0.924 -0.789 0.164 RESID 42 (V): 1.676 -0.122 0.323 0.411 0.986 0.054 RESID 43 (R): 0.830 -0.391 0.471 0.837 -1.105 0.045 RESID 44 (I): 2.353 -0.147 -0.474 2.806 1.833 -0.029 RESID 45 (G): -1.249 ----- 0.944 -0.780 ----- 0.186 RESID 46 (T): -2.536 0.223 -1.451 -0.001 0.723 0.029 RESID 47 (T): -3.951 0.136 0.549 -0.949 1.146 -0.540 RESID 48 (A): -1.873 0.039 0.286 0.213 2.294 -0.217 RESID 49 (T): -2.329 0.237 0.093 0.271 0.355 -0.060 RESID 50 (I): -4.012 0.146 -0.457 0.238 2.173 0.318 RESID 51 (T): -3.212 0.180 0.925 -0.277 0.147 -0.180 RESID 52 (A): -0.113 -0.216 -0.343 0.487 1.095 0.072 RESID 53 (R): -3.670 -0.158 1.188 0.360 -1.047 0.065 RESID 54 (G): 0.670 ----- 0.486 0.451 ----- 0.319 RESID 55 (H): -1.797 0.157 -0.930 -0.987 0.894 0.082 RESID 56 (E): -3.665 -0.098 0.865 1.110 1.431 -0.493 RESID 57 (F): -3.165 0.080 -1.109 -0.107 0.452 0.018 RESID 58 (E): -1.068 0.560 0.136 -0.206 0.300 -0.437 RESID 59 (V): -1.294 0.539 0.787 -0.874 -1.126 -0.215 RESID 60 (E): -5.885 -0.224 0.222 0.320 -0.754 -0.678 RESID 61 (A): 0.647 0.107 -0.822 -0.980 -0.538 -0.655 RESID 62 (K): 3.199 -0.148 0.253 0.801 1.670 1.140 RESID 63 (D): -5.949 -0.450 -0.735 0.568 -2.039 -0.569 RESID 64 (Q): -8.145 -0.096 -0.287 0.397 -0.678 -0.393 RESID 65 (N): 0.376 -0.125 2.287 1.275 -2.077 0.762 RESID 66 (C): -3.501 0.210 1.270 -3.946 11.435 0.693 RESID 67 (K): -4.757 -0.307 2.318 2.449 -1.767 -0.186 RESID 68 (V): 0.508 -0.565 -0.022 2.999 -1.437 0.291 RESID 69 (I): 2.973 -0.401 0.108 0.796 1.610 0.770 RESID 70 (L): -3.540 0.382 1.755 -1.706 -1.828 -0.532 RESID 71 (T): -0.214 -0.038 0.868 -1.092 0.007 -0.226 RESID 72 (N): -1.432 -0.237 1.534 -0.995 -2.035 0.101 RESID 73 (G): -2.152 ----- 1.236 0.478 ----- -0.299 RESID 74 (K): 0.011 -0.305 0.667 1.401 -1.714 0.270 RESID 75 (Q): -3.195 -0.788 1.061 0.753 -1.648 -0.399 RESID 76 (A): -0.571 -0.179 -0.208 -0.120 0.240 0.517 RESID 77 (P): ----- 0.124 1.254 -0.099 -0.054 ----- RESID 78 (D): 0.602 -0.094 -0.847 -0.528 -0.381 0.006 RESID 79 (W): -0.302 -0.066 -0.191 -1.802 0.185 -0.923 RESID 80 (L): -0.851 -0.236 -1.128 1.351 0.879 -0.326 RESID 81 (A): 0.741 0.022 -0.122 -0.424 1.456 0.294 RESID 82 (A): -7.572 0.281 1.105 0.941 1.293 -0.250 RESID 83 (E): -4.266 0.061 -1.745 0.383 -0.082 0.177 RESID 84 (P): ----- 0.861 1.405 -0.601 0.429 ----- DATA CS_STAT_INFO N RMS: 3.282 ppm Count: 73 Average Difference: 1.410 +/- 2.984 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 82 Average Difference: 0.007 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 77 Average Difference: -0.436 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.536 ppm Count: 77 Average Difference: -0.051 +/- 1.545 ppm DATA CS_STAT_INFO CB RMS: 2.185 ppm Count: 71 Average Difference: -0.366 +/- 2.170 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 73 Average Difference: -0.022 +/- 0.457 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 109.297 1.423 RESID 8 (G): C 174.650 174.650 172.729 1.921 RESID 8 (G): CA 45.470 45.470 44.472 0.998 RESID 8 (G): H 8.462 8.462 8.374 0.088 RESID 9 (R): N 120.430 120.430 121.255 -0.825 RESID 9 (R): HA 4.318 4.318 4.391 -0.073 RESID 9 (R): C 176.790 176.790 175.365 1.425 RESID 9 (R): CA 56.340 56.340 55.870 0.470 RESID 9 (R): CB 30.530 30.530 30.302 0.228 RESID 9 (R): H 8.206 8.206 8.469 -0.263 RESID 10 (E): N 121.220 121.220 123.688 -2.468 RESID 10 (E): HA 4.210 4.210 4.347 -0.137 RESID 10 (E): C 176.600 176.600 175.852 0.748 RESID 10 (E): CA 57.270 57.270 56.294 0.976 RESID 10 (E): CB 29.780 29.780 30.588 -0.808 RESID 10 (E): H 8.562 8.562 8.167 0.395 RESID 11 (N): N 118.900 118.900 125.161 -6.261 RESID 11 (N): HA 4.670 4.670 4.888 -0.218 RESID 11 (N): C 175.420 175.420 174.036 1.384 RESID 11 (N): CA 53.450 53.450 52.976 0.474 RESID 11 (N): CB 38.710 38.710 39.107 -0.397 RESID 11 (N): H 8.337 8.337 8.590 -0.253 RESID 12 (L): N 121.830 121.830 124.742 -2.912 RESID 12 (L): HA 4.192 4.192 4.395 -0.203 RESID 12 (L): C 177.290 177.290 175.986 1.304 RESID 12 (L): CA 55.630 55.630 53.864 1.766 RESID 12 (L): CB 42.260 42.260 42.526 -0.266 RESID 12 (L): H 7.988 7.988 8.154 -0.166 RESID 13 (Y): N 119.550 119.550 124.342 -4.792 RESID 13 (Y): HA 4.498 4.498 4.456 0.042 RESID 13 (Y): C 175.950 175.950 175.730 0.220 RESID 13 (Y): CA 57.930 57.930 57.841 0.089 RESID 13 (Y): CB 38.590 38.590 38.022 0.568 RESID 13 (Y): H 7.966 7.966 8.356 -0.390 RESID 14 (F): N 121.130 121.130 125.824 -4.694 RESID 14 (F): HA 4.524 4.524 4.512 0.012 RESID 14 (F): C 175.820 175.820 175.971 -0.151 RESID 14 (F): CA 57.950 57.950 57.687 0.263 RESID 14 (F): CB 39.510 39.510 39.767 -0.257 RESID 14 (F): H 8.006 8.006 8.279 -0.273 RESID 15 (Q): N 121.840 121.840 121.394 0.446 RESID 15 (Q): HA 4.185 4.185 4.512 -0.327 RESID 15 (Q): C 176.420 176.420 176.489 -0.069 RESID 15 (Q): CA 56.180 56.180 54.970 1.210 RESID 15 (Q): CB 29.110 29.110 27.154 1.956 RESID 15 (Q): H 8.217 8.217 8.829 -0.612 RESID 16 (G): N 108.430 108.430 113.147 -4.717 RESID 16 (G): C 174.140 174.140 174.003 0.137 RESID 16 (G): CA 45.310 45.310 45.023 0.288 RESID 16 (G): H 7.907 7.907 8.441 -0.534 RESID 17 (H): N 117.990 117.990 124.646 -6.656 RESID 17 (H): HA 3.877 3.877 4.637 -0.760 RESID 17 (H): C 174.610 174.610 174.360 0.250 RESID 17 (H): CA 55.430 55.430 55.514 -0.084 RESID 17 (H): CB 29.280 29.280 31.445 -2.164 RESID 17 (H): H 8.250 8.250 8.056 0.194 RESID 18 (M): N 121.430 121.430 124.713 -3.283 RESID 18 (M): HA 4.395 4.395 4.455 -0.060 RESID 18 (M): C 175.750 175.750 175.246 0.504 RESID 18 (M): CA 55.660 55.660 54.202 1.458 RESID 18 (M): CB 32.740 32.740 32.973 -0.233 RESID 18 (M): H 8.320 8.320 8.180 0.140 RESID 19 (A): N 125.550 125.550 128.698 -3.148 RESID 19 (A): HA 4.272 4.272 4.350 -0.078 RESID 19 (A): C 176.950 176.950 176.838 0.112 RESID 19 (A): CA 52.260 52.260 52.061 0.199 RESID 19 (A): CB 19.130 19.130 18.667 0.463 RESID 19 (A): H 8.262 8.262 8.677 -0.415 RESID 20 (A): N 124.430 124.430 120.420 4.010 RESID 20 (A): HA 4.536 4.536 4.391 0.145 RESID 20 (A): C 175.390 175.390 175.899 -0.509 RESID 20 (A): CA 50.100 50.100 51.924 -1.824 RESID 20 (A): CB 18.420 18.420 17.190 1.230 RESID 20 (A): H 8.083 8.083 7.778 0.305 RESID 21 (P): HA 4.450 4.450 4.148 0.302 RESID 21 (P): C 175.770 175.770 176.499 -0.729 RESID 21 (P): CA 55.520 55.520 63.990 -8.470 RESID 21 (P): CB 32.960 32.960 32.230 0.730 RESID 22 (A): N 124.420 124.420 120.658 3.762 RESID 22 (A): HA 4.333 4.333 4.079 0.254 RESID 22 (A): C 176.920 176.920 177.549 -0.629 RESID 22 (A): CA 52.350 52.350 52.506 -0.156 RESID 22 (A): CB 19.190 19.190 18.500 0.690 RESID 22 (A): H 8.235 8.235 7.850 0.385 RESID 23 (R): N 120.140 120.140 123.690 -3.550 RESID 23 (R): HA 4.343 4.343 4.432 -0.089 RESID 23 (R): C 176.220 176.220 176.601 -0.381 RESID 23 (R): CA 57.000 57.000 58.388 -1.388 RESID 23 (R): CB 33.490 33.490 31.919 1.571 RESID 23 (R): H 9.271 9.271 8.087 1.184 RESID 24 (F): N 119.130 119.130 112.906 6.224 RESID 24 (F): HA 5.382 5.382 5.455 -0.073 RESID 24 (F): C 175.910 175.910 173.696 2.214 RESID 24 (F): CA 56.850 56.850 55.429 1.421 RESID 24 (F): CB 43.560 43.560 41.504 2.056 RESID 24 (F): H 9.270 9.270 7.864 1.406 RESID 25 (C): N 116.300 116.300 118.350 -2.050 RESID 25 (C): HA 5.319 5.319 5.256 0.063 RESID 25 (C): C 172.990 172.990 173.031 -0.041 RESID 25 (C): CA 54.200 54.200 57.045 -2.845 RESID 25 (C): CB 39.740 39.740 30.540 9.200 RESID 25 (C): H 9.254 9.254 9.133 0.121 RESID 26 (V): N 126.290 126.290 126.436 -0.146 RESID 26 (V): HA 4.382 4.382 4.847 -0.465 RESID 26 (V): C 174.520 174.520 174.649 -0.129 RESID 26 (V): CA 60.740 60.740 60.824 -0.084 RESID 26 (V): CB 32.380 32.380 33.226 -0.846 RESID 26 (V): H 9.512 9.512 9.013 0.499 RESID 27 (Y): N 123.620 123.620 126.753 -3.133 RESID 27 (Y): HA 5.144 5.144 5.604 -0.460 RESID 27 (Y): C 175.400 175.400 175.364 0.036 RESID 27 (Y): CA 57.100 57.100 56.136 0.963 RESID 27 (Y): CB 40.860 40.860 40.508 0.352 RESID 27 (Y): H 8.240 8.240 9.243 -1.003 RESID 28 (Y): N 119.740 119.740 119.822 -0.082 RESID 28 (Y): HA 5.273 5.273 5.303 -0.030 RESID 28 (Y): C 174.590 174.590 174.773 -0.183 RESID 28 (Y): CA 56.900 56.900 56.380 0.520 RESID 28 (Y): CB 44.090 44.090 42.808 1.282 RESID 28 (Y): H 9.448 9.448 9.396 0.052 RESID 29 (D): N 118.650 118.650 122.881 -4.231 RESID 29 (D): HA 5.255 5.255 5.049 0.206 RESID 29 (D): C 177.670 177.670 175.929 1.741 RESID 29 (D): CA 52.800 52.800 54.547 -1.747 RESID 29 (D): CB 41.350 41.350 41.610 -0.260 RESID 29 (D): H 8.995 8.995 9.083 -0.088 RESID 30 (G): N 114.740 114.740 115.780 -1.040 RESID 30 (G): C 173.320 173.320 172.721 0.599 RESID 30 (G): CA 44.110 44.110 45.116 -1.006 RESID 30 (G): H 9.046 9.046 8.993 0.053 RESID 31 (H): N 113.880 113.880 116.417 -2.537 RESID 31 (H): HA 4.493 4.493 4.601 -0.108 RESID 31 (H): C 175.230 175.230 174.110 1.120 RESID 31 (H): CA 55.980 55.980 55.441 0.539 RESID 31 (H): CB 30.630 30.630 29.713 0.917 RESID 31 (H): H 8.306 8.306 8.583 -0.277 RESID 32 (L): N 124.060 124.060 121.568 2.492 RESID 32 (L): HA 4.824 4.824 4.681 0.143 RESID 32 (L): C 176.030 176.030 175.300 0.730 RESID 32 (L): CA 52.080 52.080 50.742 1.338 RESID 32 (L): CB 41.540 41.540 44.819 -3.279 RESID 32 (L): H 8.477 8.477 7.478 0.999 RESID 33 (P): HA 3.753 3.753 4.172 -0.419 RESID 33 (P): C 177.880 177.880 177.555 0.325 RESID 33 (P): CA 65.500 65.500 65.034 0.466 RESID 33 (P): CB 31.770 31.770 31.710 0.059 RESID 34 (A): N 115.220 115.220 119.008 -3.788 RESID 34 (A): HA 4.193 4.193 4.242 -0.049 RESID 34 (A): C 179.120 179.120 178.117 1.003 RESID 34 (A): CA 54.610 54.610 53.638 0.972 RESID 34 (A): CB 19.430 19.430 19.039 0.391 RESID 34 (A): H 8.193 8.193 8.058 0.135 RESID 35 (T): N 102.120 102.120 113.361 -11.241 RESID 35 (T): HA 4.597 4.597 4.587 0.010 RESID 35 (T): C 175.610 175.610 172.904 2.706 RESID 35 (T): CA 60.400 60.400 61.157 -0.757 RESID 35 (T): CB 70.550 70.550 69.290 1.260 RESID 35 (T): H 7.187 7.187 7.856 -0.669 RESID 36 (R): N 122.520 122.520 122.796 -0.276 RESID 36 (R): HA 4.763 4.763 5.182 -0.419 RESID 36 (R): C 175.220 175.220 175.510 -0.290 RESID 36 (R): CA 56.090 56.090 55.095 0.995 RESID 36 (R): CB 29.880 29.880 30.777 -0.897 RESID 36 (R): H 7.918 7.918 7.446 0.472 RESID 37 (V): N 122.110 122.110 125.224 -3.114 RESID 37 (V): HA 4.341 4.341 4.304 0.037 RESID 37 (V): C 175.690 175.690 175.273 0.417 RESID 37 (V): CA 61.330 61.330 61.021 0.309 RESID 37 (V): CB 35.050 35.050 33.881 1.169 RESID 37 (V): H 8.603 8.603 8.982 -0.379 RESID 38 (L): N 130.470 130.470 129.329 1.141 RESID 38 (L): HA 3.769 3.769 3.831 -0.062 RESID 38 (L): C 176.510 176.510 175.854 0.656 RESID 38 (L): CA 57.370 57.370 56.178 1.192 RESID 38 (L): CB 41.820 41.820 41.460 0.360 RESID 38 (L): H 8.708 8.708 8.731 -0.023 RESID 39 (L): N 126.440 126.440 127.561 -1.121 RESID 39 (L): HA 4.627 4.627 4.485 0.142 RESID 39 (L): C 176.800 176.800 176.742 0.058 RESID 39 (L): CA 55.730 55.730 55.795 -0.065 RESID 39 (L): CB 42.330 42.330 43.055 -0.725 RESID 39 (L): H 9.254 9.254 8.711 0.543 RESID 40 (M): N 114.550 114.550 113.391 1.159 RESID 40 (M): HA 4.471 4.471 4.689 -0.218 RESID 40 (M): C 173.750 173.750 173.719 0.031 RESID 40 (M): CA 56.040 56.040 55.236 0.805 RESID 40 (M): CB 36.880 36.880 37.327 -0.447 RESID 40 (M): H 7.054 7.054 7.400 -0.346 RESID 41 (Y): N 123.270 123.270 119.677 3.593 RESID 41 (Y): HA 4.813 4.813 5.552 -0.739 RESID 41 (Y): C 175.680 175.680 175.786 -0.106 RESID 41 (Y): CA 57.940 57.940 56.903 1.038 RESID 41 (Y): CB 39.460 39.460 39.764 -0.305 RESID 41 (Y): H 8.563 8.563 8.601 -0.038 RESID 42 (V): N 123.930 123.930 123.480 0.450 RESID 42 (V): HA 4.409 4.409 4.420 -0.011 RESID 42 (V): C 175.600 175.600 174.729 0.871 RESID 42 (V): CA 61.480 61.480 61.074 0.406 RESID 42 (V): CB 35.310 35.310 35.072 0.238 RESID 42 (V): H 9.442 9.442 9.341 0.101 RESID 43 (R): N 129.290 129.290 127.389 1.901 RESID 43 (R): HA 3.924 3.924 4.636 -0.712 RESID 43 (R): C 177.010 177.010 176.447 0.563 RESID 43 (R): CA 56.760 56.760 55.479 1.281 RESID 43 (R): CB 29.980 29.980 30.749 -0.769 RESID 43 (R): H 8.940 8.940 8.834 0.106 RESID 44 (I): N 128.260 128.260 126.709 1.551 RESID 44 (I): HA 3.686 3.686 3.780 -0.094 RESID 44 (I): C 177.020 177.020 176.753 0.267 RESID 44 (I): CA 64.930 64.930 62.430 2.500 RESID 44 (I): CB 37.240 37.240 35.450 1.790 RESID 44 (I): H 8.345 8.345 8.474 -0.129 RESID 45 (G): N 115.530 115.530 116.729 -1.199 RESID 45 (G): C 174.860 174.860 174.179 0.681 RESID 45 (G): CA 44.240 44.240 44.891 -0.651 RESID 45 (G): H 9.423 9.423 9.068 0.355 RESID 46 (T): N 111.410 111.410 114.286 -2.876 RESID 46 (T): HA 4.974 4.974 4.721 0.253 RESID 46 (T): C 172.310 172.310 173.739 -1.429 RESID 46 (T): CA 60.280 60.280 60.381 -0.101 RESID 46 (T): CB 72.160 72.160 71.130 1.030 RESID 46 (T): H 7.925 7.925 8.065 -0.140 RESID 47 (T): N 109.430 109.430 112.404 -2.974 RESID 47 (T): HA 5.383 5.383 5.271 0.112 RESID 47 (T): C 174.560 174.560 174.063 0.497 RESID 47 (T): CA 59.240 59.240 60.376 -1.136 RESID 47 (T): CB 71.840 71.840 70.645 1.195 RESID 47 (T): H 7.784 7.784 8.226 -0.442 RESID 48 (A): N 122.630 122.630 123.772 -1.142 RESID 48 (A): HA 4.658 4.658 4.627 0.031 RESID 48 (A): C 175.620 175.620 175.051 0.569 RESID 48 (A): CA 51.600 51.600 51.961 -0.360 RESID 48 (A): CB 24.410 24.410 22.309 2.101 RESID 48 (A): H 8.681 8.681 8.904 -0.223 RESID 49 (T): N 116.020 116.020 118.791 -2.771 RESID 49 (T): HA 4.914 4.914 4.803 0.111 RESID 49 (T): C 174.400 174.400 173.797 0.603 RESID 49 (T): CA 62.320 62.320 61.612 0.708 RESID 49 (T): CB 69.260 69.260 69.190 0.070 RESID 49 (T): H 8.347 8.347 8.365 -0.018 RESID 50 (I): N 126.050 126.050 128.769 -2.719 RESID 50 (I): HA 4.436 4.436 4.367 0.069 RESID 50 (I): C 175.080 175.080 175.657 -0.577 RESID 50 (I): CA 59.510 59.510 58.776 0.734 RESID 50 (I): CB 40.670 40.670 39.011 1.659 RESID 50 (I): H 9.199 9.199 9.071 0.128 RESID 51 (T): N 120.630 120.630 122.498 -1.868 RESID 51 (T): HA 5.312 5.312 5.394 -0.082 RESID 51 (T): C 174.250 174.250 173.391 0.859 RESID 51 (T): CA 61.030 61.030 61.398 -0.368 RESID 51 (T): CB 69.850 69.850 69.975 -0.125 RESID 51 (T): H 8.500 8.500 8.592 -0.092 RESID 52 (A): N 127.710 127.710 127.518 0.192 RESID 52 (A): HA 4.711 4.711 4.944 -0.233 RESID 52 (A): C 176.530 176.530 176.810 -0.280 RESID 52 (A): CA 51.980 51.980 51.242 0.738 RESID 52 (A): CB 22.720 22.720 21.590 1.130 RESID 52 (A): H 9.202 9.202 9.187 0.015 RESID 53 (R): N 118.780 118.780 122.288 -3.508 RESID 53 (R): HA 3.856 3.856 3.886 -0.030 RESID 53 (R): C 177.070 177.070 175.579 1.491 RESID 53 (R): CA 57.030 57.030 56.513 0.517 RESID 53 (R): CB 27.040 27.040 27.799 -0.759 RESID 53 (R): H 9.303 9.303 9.206 0.097 RESID 54 (G): N 104.070 104.070 103.033 1.037 RESID 54 (G): C 174.110 174.110 173.863 0.247 RESID 54 (G): CA 45.360 45.360 44.899 0.461 RESID 54 (G): H 8.714 8.714 8.320 0.394 RESID 55 (H): N 119.170 119.170 120.902 -1.732 RESID 55 (H): HA 4.776 4.776 4.542 0.234 RESID 55 (H): C 172.310 172.310 173.763 -1.453 RESID 55 (H): CA 54.030 54.030 54.907 -0.877 RESID 55 (H): CB 32.100 32.100 30.554 1.546 RESID 55 (H): H 8.227 8.227 8.059 0.168 RESID 56 (E): N 119.640 119.640 122.693 -3.053 RESID 56 (E): HA 5.087 5.087 4.898 0.189 RESID 56 (E): C 176.150 176.150 175.594 0.556 RESID 56 (E): CA 55.090 55.090 55.636 -0.546 RESID 56 (E): CB 31.780 31.780 30.494 1.286 RESID 56 (E): H 8.024 8.024 8.682 -0.658 RESID 57 (F): N 121.660 121.660 125.204 -3.544 RESID 57 (F): HA 4.774 4.774 4.775 -0.001 RESID 57 (F): C 173.930 173.930 174.631 -0.701 RESID 57 (F): CA 56.470 56.470 56.542 -0.072 RESID 57 (F): CB 41.450 41.450 40.850 0.600 RESID 57 (F): H 9.219 9.219 9.285 -0.066 RESID 58 (E): N 125.630 125.630 126.943 -1.313 RESID 58 (E): HA 5.224 5.224 4.995 0.229 RESID 58 (E): C 175.820 175.820 175.744 0.076 RESID 58 (E): CA 55.460 55.460 55.266 0.194 RESID 58 (E): CB 29.950 29.950 30.866 -0.915 RESID 58 (E): H 8.597 8.597 8.955 -0.358 RESID 59 (V): N 120.690 120.690 122.851 -2.161 RESID 59 (V): HA 5.415 5.415 4.450 0.965 RESID 59 (V): C 174.790 174.790 173.785 1.005 RESID 59 (V): CA 58.550 58.550 60.112 -1.562 RESID 59 (V): CB 34.150 34.150 34.441 -0.290 RESID 59 (V): H 8.809 8.809 9.049 -0.240 RESID 60 (E): N 118.570 118.570 124.906 -6.336 RESID 60 (E): HA 4.617 4.617 4.920 -0.303 RESID 60 (E): C 176.050 176.050 175.161 0.889 RESID 60 (E): CA 54.180 54.180 54.138 0.042 RESID 60 (E): CB 32.050 32.050 32.785 -0.735 RESID 60 (E): H 8.024 8.024 8.596 -0.572 RESID 61 (A): N 132.630 132.630 131.899 0.731 RESID 61 (A): HA 4.699 4.699 4.530 0.169 RESID 61 (A): C 176.260 176.260 177.333 -1.073 RESID 61 (A): CA 50.520 50.520 51.866 -1.346 RESID 61 (A): CB 17.710 17.710 18.905 -1.196 RESID 61 (A): H 8.230 8.230 8.955 -0.725 RESID 62 (K): N 126.080 126.080 124.095 1.985 RESID 62 (K): HA 3.998 3.998 4.236 -0.238 RESID 62 (K): C 177.030 177.030 176.947 0.083 RESID 62 (K): CA 59.590 59.590 58.489 1.101 RESID 62 (K): CB 34.540 34.540 33.053 1.487 RESID 62 (K): H 9.070 9.070 8.231 0.839 RESID 63 (D): N 110.550 110.550 117.079 -6.529 RESID 63 (D): HA 4.386 4.386 4.851 -0.465 RESID 63 (D): C 175.810 175.810 176.999 -1.189 RESID 63 (D): CA 53.150 53.150 52.278 0.872 RESID 63 (D): CB 41.250 41.250 43.366 -2.116 RESID 63 (D): H 7.507 7.507 7.566 -0.059 RESID 64 (Q): N 112.740 112.740 120.241 -7.501 RESID 64 (Q): HA 4.100 4.100 4.088 0.012 RESID 64 (Q): C 175.950 175.950 176.495 -0.545 RESID 64 (Q): CA 57.690 57.690 58.019 -0.329 RESID 64 (Q): CB 27.840 27.840 28.730 -0.890 RESID 64 (Q): H 8.410 8.410 8.745 -0.335 RESID 65 (N): N 117.790 117.790 114.888 2.902 RESID 65 (N): HA 4.579 4.579 4.782 -0.203 RESID 65 (N): C 177.250 177.250 174.950 2.300 RESID 65 (N): CA 55.120 55.120 52.988 2.132 RESID 65 (N): CB 37.910 37.910 39.000 -1.090 RESID 65 (N): H 8.747 8.747 7.996 0.751 RESID 66 (C): N 112.640 112.640 115.421 -2.781 RESID 66 (C): HA 4.425 4.425 4.124 0.301 RESID 66 (C): C 174.970 174.970 174.291 0.679 RESID 66 (C): CA 55.130 55.130 59.185 -4.055 RESID 66 (C): CB 36.160 36.160 24.660 11.500 RESID 66 (C): H 8.527 8.527 7.832 0.695 RESID 67 (K): N 116.240 116.240 121.923 -5.683 RESID 67 (K): HA 4.177 4.177 4.161 0.016 RESID 67 (K): C 178.480 178.480 175.503 2.977 RESID 67 (K): CA 56.860 56.860 55.552 1.308 RESID 67 (K): CB 32.120 32.120 31.558 0.562 RESID 67 (K): H 8.014 8.014 7.738 0.276 RESID 68 (V): N 126.980 126.980 127.304 -0.324 RESID 68 (V): HA 3.675 3.675 4.688 -1.013 RESID 68 (V): C 174.460 174.460 174.104 0.356 RESID 68 (V): CA 64.750 64.750 60.820 3.930 RESID 68 (V): CB 30.160 30.160 32.571 -2.411 RESID 68 (V): H 8.967 8.967 7.893 1.074 RESID 69 (I): N 132.540 132.540 129.938 2.602 RESID 69 (I): HA 4.179 4.179 4.599 -0.420 RESID 69 (I): C 175.060 175.060 175.234 -0.174 RESID 69 (I): CA 60.560 60.560 59.689 0.871 RESID 69 (I): CB 41.490 41.490 40.001 1.489 RESID 69 (I): H 8.689 8.689 8.187 0.502 RESID 70 (L): N 125.290 125.290 128.943 -3.653 RESID 70 (L): HA 5.298 5.298 4.761 0.537 RESID 70 (L): C 180.800 180.800 179.176 1.624 RESID 70 (L): CA 53.190 53.190 54.961 -1.771 RESID 70 (L): CB 41.150 41.150 42.958 -1.808 RESID 70 (L): H 8.829 8.829 9.305 -0.476 RESID 71 (T): N 115.510 115.510 115.564 -0.054 RESID 71 (T): HA 4.094 4.094 4.209 -0.115 RESID 71 (T): C 176.240 176.240 175.756 0.484 RESID 71 (T): CA 63.950 63.950 64.742 -0.792 RESID 71 (T): CB 68.280 68.280 68.695 -0.415 RESID 71 (T): H 8.546 8.546 8.877 -0.331 RESID 72 (N): N 117.010 117.010 118.933 -1.923 RESID 72 (N): HA 4.564 4.564 4.672 -0.108 RESID 72 (N): C 177.340 177.340 175.886 1.454 RESID 72 (N): CA 52.710 52.710 53.645 -0.935 RESID 72 (N): CB 37.220 37.220 39.242 -2.022 RESID 72 (N): H 8.162 8.162 8.004 0.158 RESID 73 (G): N 106.660 106.660 106.006 0.654 RESID 73 (G): C 175.020 175.020 173.954 1.066 RESID 73 (G): CA 45.700 45.700 45.232 0.468 RESID 73 (G): H 7.985 7.985 7.894 0.091 RESID 74 (K): N 120.730 120.730 120.075 0.655 RESID 74 (K): HA 4.298 4.298 4.501 -0.203 RESID 74 (K): C 175.720 175.720 176.492 -0.772 RESID 74 (K): CA 55.730 55.730 54.827 0.903 RESID 74 (K): CB 32.490 32.490 33.163 -0.673 RESID 74 (K): H 7.820 7.820 8.029 -0.209 RESID 75 (Q): N 119.590 119.590 120.443 -0.853 RESID 75 (Q): HA 4.156 4.156 4.559 -0.403 RESID 75 (Q): C 176.490 176.490 174.812 1.678 RESID 75 (Q): CA 55.580 55.580 55.040 0.540 RESID 75 (Q): CB 29.020 29.020 29.049 -0.029 RESID 75 (Q): H 8.273 8.273 8.724 -0.451 RESID 76 (A): N 129.340 129.340 121.706 7.634 RESID 76 (A): HA 4.166 4.166 4.039 0.127 RESID 76 (A): C 174.920 174.920 174.767 0.153 RESID 76 (A): CA 50.080 50.080 51.344 -1.264 RESID 76 (A): CB 17.880 17.880 18.072 -0.192 RESID 76 (A): H 8.698 8.698 7.604 1.094 RESID 77 (P): HA 4.237 4.237 4.401 -0.164 RESID 77 (P): C 178.170 178.170 176.716 1.454 RESID 77 (P): CA 62.170 62.170 61.861 0.309 RESID 77 (P): CB 31.470 31.470 31.937 -0.467 RESID 78 (D): N 121.040 121.040 120.492 0.548 RESID 78 (D): HA 4.217 4.217 4.204 0.013 RESID 78 (D): C 176.610 176.610 176.311 0.299 RESID 78 (D): CA 56.500 56.500 56.608 -0.108 RESID 78 (D): CB 40.530 40.530 40.833 -0.303 RESID 78 (D): H 8.607 8.607 8.549 0.058 RESID 79 (W): N 114.440 114.440 113.473 0.967 RESID 79 (W): HA 4.492 4.492 4.520 -0.028 RESID 79 (W): C 175.280 175.280 175.540 -0.260 RESID 79 (W): CA 54.630 54.630 55.697 -1.067 RESID 79 (W): CB 29.140 29.140 29.168 -0.028 RESID 79 (W): H 6.768 6.768 7.533 -0.765 RESID 80 (L): N 123.450 123.450 123.384 0.066 RESID 80 (L): HA 4.761 4.761 4.571 0.190 RESID 80 (L): C 174.270 174.270 175.473 -1.203 RESID 80 (L): CA 54.850 54.850 53.760 1.090 RESID 80 (L): CB 41.890 41.890 41.678 0.212 RESID 80 (L): H 6.577 6.577 6.885 -0.308 RESID 81 (A): N 130.910 130.910 130.095 0.815 RESID 81 (A): HA 4.667 4.667 4.682 -0.015 RESID 81 (A): C 175.210 175.210 175.256 -0.046 RESID 81 (A): CA 50.310 50.310 50.630 -0.320 RESID 81 (A): CB 23.270 23.270 22.387 0.882 RESID 81 (A): H 9.037 9.037 8.967 0.070 RESID 82 (A): N 119.120 119.120 125.482 -6.362 RESID 82 (A): HA 5.677 5.677 4.684 0.993 RESID 82 (A): C 177.280 177.280 176.124 1.156 RESID 82 (A): CA 51.010 51.010 50.515 0.495 RESID 82 (A): CB 22.240 22.240 20.728 1.512 RESID 82 (A): H 8.159 8.159 8.390 -0.231 RESID 83 (E): N 116.910 116.910 122.920 -6.010 RESID 83 (E): HA 4.938 4.938 4.806 0.132 RESID 83 (E): C 172.560 172.560 174.507 -1.947 RESID 83 (E): CA 53.010 53.010 52.570 0.440 RESID 83 (E): CB 32.470 32.470 32.527 -0.057 RESID 83 (E): H 8.614 8.614 8.713 -0.099 RESID 84 (P): HA 5.513 5.513 4.596 0.917 RESID 84 (P): C 177.340 177.340 175.471 1.869 RESID 84 (P): CA 62.930 62.930 63.491 -0.561 RESID 84 (P): CB 32.420 32.420 32.270 0.150 N HA C CA CB H RESID 9 (R): -0.825 -0.073 1.425 0.470 0.228 -0.263 RESID 10 (E): -2.468 -0.137 0.748 0.976 -0.808 0.395 RESID 11 (N): -6.261 -0.218 1.384 0.474 -0.397 -0.253 RESID 12 (L): -2.912 -0.203 1.304 1.766 -0.266 -0.166 RESID 13 (Y): -4.792 0.042 0.220 0.089 0.568 -0.390 RESID 14 (F): -4.694 0.012 -0.151 0.263 -0.257 -0.273 RESID 15 (Q): 0.446 -0.327 -0.069 1.210 1.956 -0.612 RESID 16 (G): -4.717 ----- 0.137 0.288 ----- -0.534 RESID 17 (H): -6.656 -0.760 0.250 -0.084 -2.164 0.194 RESID 18 (M): -3.283 -0.060 0.504 1.458 -0.233 0.140 RESID 19 (A): -3.148 -0.078 0.112 0.199 0.463 -0.415 RESID 20 (A): 4.010 0.145 -0.509 -1.824 1.230 0.305 RESID 21 (P): ----- 0.302 -0.729 -8.470 0.730 ----- RESID 22 (A): 3.762 0.254 -0.629 -0.156 0.690 0.385 RESID 23 (R): -3.550 -0.089 -0.381 -1.388 1.571 1.184 RESID 24 (F): 6.224 -0.073 2.214 1.421 2.056 1.406 RESID 25 (C): -2.050 0.063 -0.041 -2.845 9.200 0.121 RESID 26 (V): -0.146 -0.465 -0.129 -0.084 -0.846 0.499 RESID 27 (Y): -3.133 -0.460 0.036 0.963 0.352 -1.003 RESID 28 (Y): -0.082 -0.030 -0.183 0.520 1.282 0.052 RESID 29 (D): -4.231 0.206 1.741 -1.747 -0.260 -0.088 RESID 30 (G): -1.040 ----- 0.599 -1.006 ----- 0.053 RESID 31 (H): -2.537 -0.108 1.120 0.539 0.917 -0.277 RESID 32 (L): 2.492 0.143 0.730 1.338 -3.279 0.999 RESID 33 (P): ----- -0.419 0.325 0.466 0.059 ----- RESID 34 (A): -3.788 -0.049 1.003 0.972 0.391 0.135 RESID 35 (T): -11.241 0.010 2.706 -0.757 1.260 -0.669 RESID 36 (R): -0.276 -0.419 -0.290 0.995 -0.897 0.472 RESID 37 (V): -3.114 0.037 0.417 0.309 1.169 -0.379 RESID 38 (L): 1.141 -0.062 0.656 1.192 0.360 -0.023 RESID 39 (L): -1.121 0.142 0.058 -0.065 -0.725 0.543 RESID 40 (M): 1.159 -0.218 0.031 0.805 -0.447 -0.346 RESID 41 (Y): 3.593 -0.739 -0.106 1.038 -0.305 -0.038 RESID 42 (V): 0.450 -0.011 0.871 0.406 0.238 0.101 RESID 43 (R): 1.901 -0.712 0.563 1.281 -0.769 0.106 RESID 44 (I): 1.551 -0.094 0.267 2.500 1.790 -0.129 RESID 45 (G): -1.199 ----- 0.681 -0.651 ----- 0.355 RESID 46 (T): -2.876 0.253 -1.429 -0.101 1.030 -0.140 RESID 47 (T): -2.974 0.112 0.497 -1.136 1.195 -0.442 RESID 48 (A): -1.142 0.031 0.569 -0.360 2.101 -0.223 RESID 49 (T): -2.771 0.111 0.603 0.708 0.070 -0.018 RESID 50 (I): -2.719 0.069 -0.577 0.734 1.659 0.128 RESID 51 (T): -1.868 -0.082 0.859 -0.368 -0.125 -0.092 RESID 52 (A): 0.192 -0.233 -0.280 0.738 1.130 0.015 RESID 53 (R): -3.508 -0.030 1.491 0.517 -0.759 0.097 RESID 54 (G): 1.037 ----- 0.247 0.461 ----- 0.394 RESID 55 (H): -1.732 0.234 -1.453 -0.877 1.546 0.168 RESID 56 (E): -3.053 0.189 0.556 -0.546 1.286 -0.658 RESID 57 (F): -3.544 -0.001 -0.701 -0.072 0.600 -0.066 RESID 58 (E): -1.313 0.229 0.076 0.194 -0.915 -0.358 RESID 59 (V): -2.161 0.965 1.005 -1.562 -0.290 -0.240 RESID 60 (E): -6.336 -0.303 0.889 0.042 -0.735 -0.572 RESID 61 (A): 0.731 0.169 -1.073 -1.346 -1.196 -0.725 RESID 62 (K): 1.985 -0.238 0.083 1.101 1.487 0.839 RESID 63 (D): -6.529 -0.465 -1.189 0.872 -2.116 -0.059 RESID 64 (Q): -7.501 0.012 -0.545 -0.329 -0.890 -0.335 RESID 65 (N): 2.902 -0.203 2.300 2.132 -1.090 0.751 RESID 66 (C): -2.781 0.301 0.679 -4.055 11.500 0.695 RESID 67 (K): -5.683 0.016 2.977 1.308 0.562 0.276 RESID 68 (V): -0.324 -1.013 0.356 3.930 -2.411 1.074 RESID 69 (I): 2.602 -0.420 -0.174 0.871 1.489 0.502 RESID 70 (L): -3.653 0.537 1.624 -1.771 -1.808 -0.476 RESID 71 (T): -0.054 -0.115 0.484 -0.792 -0.415 -0.331 RESID 72 (N): -1.923 -0.108 1.454 -0.935 -2.022 0.158 RESID 73 (G): 0.654 ----- 1.066 0.468 ----- 0.091 RESID 74 (K): 0.655 -0.203 -0.772 0.903 -0.673 -0.209 RESID 75 (Q): -0.853 -0.403 1.678 0.540 -0.029 -0.451 RESID 76 (A): 7.634 0.127 0.153 -1.264 -0.192 1.094 RESID 77 (P): ----- -0.164 1.454 0.309 -0.467 ----- RESID 78 (D): 0.548 0.013 0.299 -0.108 -0.303 0.058 RESID 79 (W): 0.967 -0.028 -0.260 -1.067 -0.028 -0.765 RESID 80 (L): 0.066 0.190 -1.203 1.090 0.212 -0.308 RESID 81 (A): 0.815 -0.015 -0.046 -0.320 0.882 0.070 RESID 82 (A): -6.362 0.993 1.156 0.495 1.512 -0.231 RESID 83 (E): -6.010 0.132 -1.947 0.440 -0.057 -0.099 RESID 84 (P): ----- 0.917 1.869 -0.561 0.150 ----- DATA CS_STAT_INFO N RMS: 3.564 ppm Count: 73 Average Difference: 1.452 +/- 3.277 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 82 Average Difference: 0.003 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 77 Average Difference: -0.410 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 1.525 ppm Count: 77 Average Difference: -0.054 +/- 1.534 ppm DATA CS_STAT_INFO CB RMS: 2.077 ppm Count: 71 Average Difference: -0.377 +/- 2.057 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 73 Average Difference: -0.018 +/- 0.481 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 110.182 0.538 RESID 8 (G): C 174.650 174.650 173.732 0.918 RESID 8 (G): CA 45.470 45.470 45.374 0.096 RESID 8 (G): H 8.462 8.462 8.326 0.136 RESID 9 (R): N 120.430 120.430 121.683 -1.253 RESID 9 (R): HA 4.318 4.318 4.527 -0.208 RESID 9 (R): C 176.790 176.790 175.120 1.670 RESID 9 (R): CA 56.340 56.340 55.758 0.582 RESID 9 (R): CB 30.530 30.530 30.327 0.203 RESID 9 (R): H 8.206 8.206 8.267 -0.061 RESID 10 (E): N 121.220 121.220 121.639 -0.419 RESID 10 (E): HA 4.210 4.210 4.506 -0.296 RESID 10 (E): C 176.600 176.600 175.788 0.812 RESID 10 (E): CA 57.270 57.270 55.900 1.370 RESID 10 (E): CB 29.780 29.780 31.282 -1.502 RESID 10 (E): H 8.562 8.562 8.557 0.005 RESID 11 (N): N 118.900 118.900 119.552 -0.652 RESID 11 (N): HA 4.670 4.670 4.879 -0.209 RESID 11 (N): C 175.420 175.420 174.096 1.324 RESID 11 (N): CA 53.450 53.450 52.688 0.762 RESID 11 (N): CB 38.710 38.710 38.872 -0.162 RESID 11 (N): H 8.337 8.337 8.613 -0.276 RESID 12 (L): N 121.830 121.830 122.233 -0.403 RESID 12 (L): HA 4.192 4.192 4.333 -0.141 RESID 12 (L): C 177.290 177.290 176.516 0.774 RESID 12 (L): CA 55.630 55.630 56.008 -0.378 RESID 12 (L): CB 42.260 42.260 41.623 0.637 RESID 12 (L): H 7.988 7.988 7.706 0.282 RESID 13 (Y): N 119.550 119.550 126.303 -6.753 RESID 13 (Y): HA 4.498 4.498 4.272 0.226 RESID 13 (Y): C 175.950 175.950 174.092 1.858 RESID 13 (Y): CA 57.930 57.930 58.296 -0.366 RESID 13 (Y): CB 38.590 38.590 38.041 0.549 RESID 13 (Y): H 7.966 7.966 8.542 -0.576 RESID 14 (F): N 121.130 121.130 128.772 -7.642 RESID 14 (F): HA 4.524 4.524 4.541 -0.017 RESID 14 (F): C 175.820 175.820 174.245 1.575 RESID 14 (F): CA 57.950 57.950 57.501 0.449 RESID 14 (F): CB 39.510 39.510 40.051 -0.541 RESID 14 (F): H 8.006 8.006 8.026 -0.020 RESID 15 (Q): N 121.840 121.840 127.711 -5.871 RESID 15 (Q): HA 4.185 4.185 4.247 -0.062 RESID 15 (Q): C 176.420 176.420 174.802 1.618 RESID 15 (Q): CA 56.180 56.180 54.411 1.769 RESID 15 (Q): CB 29.110 29.110 28.428 0.682 RESID 15 (Q): H 8.217 8.217 8.081 0.136 RESID 16 (G): N 108.430 108.430 110.713 -2.283 RESID 16 (G): C 174.140 174.140 174.019 0.121 RESID 16 (G): CA 45.310 45.310 44.761 0.549 RESID 16 (G): H 7.907 7.907 7.739 0.168 RESID 17 (H): N 117.990 117.990 119.290 -1.300 RESID 17 (H): HA 3.877 3.877 4.639 -0.762 RESID 17 (H): C 174.610 174.610 173.631 0.979 RESID 17 (H): CA 55.430 55.430 54.708 0.722 RESID 17 (H): CB 29.280 29.280 30.782 -1.502 RESID 17 (H): H 8.250 8.250 7.748 0.502 RESID 18 (M): N 121.430 121.430 125.021 -3.591 RESID 18 (M): HA 4.395 4.395 4.209 0.186 RESID 18 (M): C 175.750 175.750 176.015 -0.265 RESID 18 (M): CA 55.660 55.660 55.897 -0.237 RESID 18 (M): CB 32.740 32.740 32.521 0.219 RESID 18 (M): H 8.320 8.320 8.532 -0.212 RESID 19 (A): N 125.550 125.550 126.895 -1.345 RESID 19 (A): HA 4.272 4.272 4.314 -0.042 RESID 19 (A): C 176.950 176.950 176.112 0.838 RESID 19 (A): CA 52.260 52.260 53.251 -0.991 RESID 19 (A): CB 19.130 19.130 19.138 -0.008 RESID 19 (A): H 8.262 8.262 8.598 -0.336 RESID 20 (A): N 124.430 124.430 121.423 3.007 RESID 20 (A): HA 4.536 4.536 4.489 0.047 RESID 20 (A): C 175.390 175.390 174.529 0.861 RESID 20 (A): CA 50.100 50.100 50.414 -0.314 RESID 20 (A): CB 18.420 18.420 19.487 -1.067 RESID 20 (A): H 8.083 8.083 7.579 0.504 RESID 21 (P): HA 4.450 4.450 4.547 -0.097 RESID 21 (P): C 175.770 175.770 175.993 -0.223 RESID 21 (P): CA 55.520 55.520 61.822 -6.302 RESID 21 (P): CB 32.960 32.960 33.633 -0.673 RESID 22 (A): N 124.420 124.420 122.265 2.155 RESID 22 (A): HA 4.333 4.333 4.275 0.058 RESID 22 (A): C 176.920 176.920 176.979 -0.059 RESID 22 (A): CA 52.350 52.350 52.431 -0.081 RESID 22 (A): CB 19.190 19.190 19.318 -0.128 RESID 22 (A): H 8.235 8.235 8.084 0.151 RESID 23 (R): N 120.140 120.140 122.677 -2.537 RESID 23 (R): HA 4.343 4.343 4.311 0.032 RESID 23 (R): C 176.220 176.220 175.608 0.612 RESID 23 (R): CA 57.000 57.000 57.756 -0.756 RESID 23 (R): CB 33.490 33.490 31.607 1.883 RESID 23 (R): H 9.271 9.271 8.587 0.684 RESID 24 (F): N 119.130 119.130 115.189 3.941 RESID 24 (F): HA 5.382 5.382 5.445 -0.063 RESID 24 (F): C 175.910 175.910 174.396 1.514 RESID 24 (F): CA 56.850 56.850 56.785 0.064 RESID 24 (F): CB 43.560 43.560 43.773 -0.213 RESID 24 (F): H 9.270 9.270 7.588 1.682 RESID 25 (C): N 116.300 116.300 118.693 -2.393 RESID 25 (C): HA 5.319 5.319 5.430 -0.111 RESID 25 (C): C 172.990 172.990 173.042 -0.052 RESID 25 (C): CA 54.200 54.200 57.391 -3.191 RESID 25 (C): CB 39.740 39.740 30.652 9.088 RESID 25 (C): H 9.254 9.254 9.388 -0.134 RESID 26 (V): N 126.290 126.290 127.462 -1.172 RESID 26 (V): HA 4.382 4.382 4.302 0.080 RESID 26 (V): C 174.520 174.520 174.600 -0.080 RESID 26 (V): CA 60.740 60.740 61.257 -0.517 RESID 26 (V): CB 32.380 32.380 32.119 0.261 RESID 26 (V): H 9.512 9.512 9.031 0.481 RESID 27 (Y): N 123.620 123.620 127.163 -3.543 RESID 27 (Y): HA 5.144 5.144 5.572 -0.428 RESID 27 (Y): C 175.400 175.400 175.271 0.129 RESID 27 (Y): CA 57.100 57.100 55.922 1.177 RESID 27 (Y): CB 40.860 40.860 41.076 -0.216 RESID 27 (Y): H 8.240 8.240 8.833 -0.593 RESID 28 (Y): N 119.740 119.740 119.224 0.516 RESID 28 (Y): HA 5.273 5.273 5.317 -0.044 RESID 28 (Y): C 174.590 174.590 174.926 -0.336 RESID 28 (Y): CA 56.900 56.900 56.274 0.626 RESID 28 (Y): CB 44.090 44.090 42.595 1.495 RESID 28 (Y): H 9.448 9.448 9.205 0.243 RESID 29 (D): N 118.650 118.650 122.981 -4.331 RESID 29 (D): HA 5.255 5.255 5.015 0.240 RESID 29 (D): C 177.670 177.670 175.960 1.710 RESID 29 (D): CA 52.800 52.800 54.614 -1.814 RESID 29 (D): CB 41.350 41.350 41.895 -0.546 RESID 29 (D): H 8.995 8.995 9.081 -0.086 RESID 30 (G): N 114.740 114.740 115.764 -1.024 RESID 30 (G): C 173.320 173.320 172.395 0.925 RESID 30 (G): CA 44.110 44.110 45.139 -1.028 RESID 30 (G): H 9.046 9.046 9.114 -0.068 RESID 31 (H): N 113.880 113.880 116.270 -2.390 RESID 31 (H): HA 4.493 4.493 4.646 -0.153 RESID 31 (H): C 175.230 175.230 174.455 0.775 RESID 31 (H): CA 55.980 55.980 55.566 0.415 RESID 31 (H): CB 30.630 30.630 29.977 0.653 RESID 31 (H): H 8.306 8.306 8.499 -0.193 RESID 32 (L): N 124.060 124.060 123.497 0.563 RESID 32 (L): HA 4.824 4.824 4.568 0.256 RESID 32 (L): C 176.030 176.030 175.909 0.121 RESID 32 (L): CA 52.080 52.080 50.942 1.138 RESID 32 (L): CB 41.540 41.540 42.869 -1.329 RESID 32 (L): H 8.477 8.477 7.470 1.007 RESID 33 (P): HA 3.753 3.753 4.037 -0.284 RESID 33 (P): C 177.880 177.880 178.027 -0.147 RESID 33 (P): CA 65.500 65.500 65.133 0.367 RESID 33 (P): CB 31.770 31.770 31.782 -0.012 RESID 34 (A): N 115.220 115.220 121.161 -5.941 RESID 34 (A): HA 4.193 4.193 4.180 0.013 RESID 34 (A): C 179.120 179.120 178.524 0.596 RESID 34 (A): CA 54.610 54.610 54.024 0.586 RESID 34 (A): CB 19.430 19.430 18.440 0.990 RESID 34 (A): H 8.193 8.193 7.730 0.463 RESID 35 (T): N 102.120 102.120 109.635 -7.515 RESID 35 (T): HA 4.597 4.597 4.262 0.335 RESID 35 (T): C 175.610 175.610 175.106 0.504 RESID 35 (T): CA 60.400 60.400 61.685 -1.285 RESID 35 (T): CB 70.550 70.550 68.676 1.874 RESID 35 (T): H 7.187 7.187 7.685 -0.498 RESID 36 (R): N 122.520 122.520 121.504 1.016 RESID 36 (R): HA 4.763 4.763 4.570 0.193 RESID 36 (R): C 175.220 175.220 175.816 -0.596 RESID 36 (R): CA 56.090 56.090 55.929 0.161 RESID 36 (R): CB 29.880 29.880 30.880 -1.000 RESID 36 (R): H 7.918 7.918 7.506 0.412 RESID 37 (V): N 122.110 122.110 123.630 -1.520 RESID 37 (V): HA 4.341 4.341 4.374 -0.033 RESID 37 (V): C 175.690 175.690 175.445 0.245 RESID 37 (V): CA 61.330 61.330 60.899 0.431 RESID 37 (V): CB 35.050 35.050 34.116 0.934 RESID 37 (V): H 8.603 8.603 8.903 -0.300 RESID 38 (L): N 130.470 130.470 129.789 0.681 RESID 38 (L): HA 3.769 3.769 3.948 -0.179 RESID 38 (L): C 176.510 176.510 175.931 0.579 RESID 38 (L): CA 57.370 57.370 56.396 0.974 RESID 38 (L): CB 41.820 41.820 41.513 0.307 RESID 38 (L): H 8.708 8.708 8.836 -0.128 RESID 39 (L): N 126.440 126.440 129.122 -2.682 RESID 39 (L): HA 4.627 4.627 4.374 0.253 RESID 39 (L): C 176.800 176.800 177.267 -0.467 RESID 39 (L): CA 55.730 55.730 55.942 -0.212 RESID 39 (L): CB 42.330 42.330 42.964 -0.634 RESID 39 (L): H 9.254 9.254 9.000 0.254 RESID 40 (M): N 114.550 114.550 111.513 3.037 RESID 40 (M): HA 4.471 4.471 4.681 -0.210 RESID 40 (M): C 173.750 173.750 173.638 0.112 RESID 40 (M): CA 56.040 56.040 54.833 1.207 RESID 40 (M): CB 36.880 36.880 35.063 1.817 RESID 40 (M): H 7.054 7.054 7.525 -0.471 RESID 41 (Y): N 123.270 123.270 119.408 3.862 RESID 41 (Y): HA 4.813 4.813 5.518 -0.705 RESID 41 (Y): C 175.680 175.680 176.270 -0.590 RESID 41 (Y): CA 57.940 57.940 57.356 0.584 RESID 41 (Y): CB 39.460 39.460 39.056 0.404 RESID 41 (Y): H 8.563 8.563 8.479 0.084 RESID 42 (V): N 123.930 123.930 123.669 0.261 RESID 42 (V): HA 4.409 4.409 4.499 -0.090 RESID 42 (V): C 175.600 175.600 175.149 0.451 RESID 42 (V): CA 61.480 61.480 60.847 0.632 RESID 42 (V): CB 35.310 35.310 34.925 0.385 RESID 42 (V): H 9.442 9.442 9.334 0.108 RESID 43 (R): N 129.290 129.290 127.498 1.792 RESID 43 (R): HA 3.924 3.924 4.250 -0.326 RESID 43 (R): C 177.010 177.010 176.073 0.937 RESID 43 (R): CA 56.760 56.760 55.716 1.044 RESID 43 (R): CB 29.980 29.980 31.100 -1.120 RESID 43 (R): H 8.940 8.940 8.818 0.122 RESID 44 (I): N 128.260 128.260 125.827 2.433 RESID 44 (I): HA 3.686 3.686 3.896 -0.210 RESID 44 (I): C 177.020 177.020 176.148 0.872 RESID 44 (I): CA 64.930 64.930 61.697 3.233 RESID 44 (I): CB 37.240 37.240 35.800 1.440 RESID 44 (I): H 8.345 8.345 8.071 0.274 RESID 45 (G): N 115.530 115.530 116.396 -0.866 RESID 45 (G): C 174.860 174.860 173.758 1.102 RESID 45 (G): CA 44.240 44.240 44.754 -0.514 RESID 45 (G): H 9.423 9.423 8.874 0.549 RESID 46 (T): N 111.410 111.410 115.125 -3.715 RESID 46 (T): HA 4.974 4.974 4.694 0.280 RESID 46 (T): C 172.310 172.310 172.599 -0.289 RESID 46 (T): CA 60.280 60.280 60.531 -0.251 RESID 46 (T): CB 72.160 72.160 71.100 1.060 RESID 46 (T): H 7.925 7.925 7.894 0.031 RESID 47 (T): N 109.430 109.430 112.910 -3.480 RESID 47 (T): HA 5.383 5.383 5.456 -0.073 RESID 47 (T): C 174.560 174.560 173.677 0.883 RESID 47 (T): CA 59.240 59.240 59.517 -0.277 RESID 47 (T): CB 71.840 71.840 71.172 0.668 RESID 47 (T): H 7.784 7.784 8.228 -0.444 RESID 48 (A): N 122.630 122.630 124.086 -1.456 RESID 48 (A): HA 4.658 4.658 4.672 -0.014 RESID 48 (A): C 175.620 175.620 175.158 0.462 RESID 48 (A): CA 51.600 51.600 51.827 -0.227 RESID 48 (A): CB 24.410 24.410 21.920 2.490 RESID 48 (A): H 8.681 8.681 8.813 -0.132 RESID 49 (T): N 116.020 116.020 117.864 -1.844 RESID 49 (T): HA 4.914 4.914 4.678 0.236 RESID 49 (T): C 174.400 174.400 173.671 0.729 RESID 49 (T): CA 62.320 62.320 61.988 0.332 RESID 49 (T): CB 69.260 69.260 68.810 0.450 RESID 49 (T): H 8.347 8.347 8.452 -0.105 RESID 50 (I): N 126.050 126.050 128.583 -2.533 RESID 50 (I): HA 4.436 4.436 4.347 0.089 RESID 50 (I): C 175.080 175.080 175.399 -0.319 RESID 50 (I): CA 59.510 59.510 58.997 0.513 RESID 50 (I): CB 40.670 40.670 39.395 1.275 RESID 50 (I): H 9.199 9.199 9.069 0.130 RESID 51 (T): N 120.630 120.630 122.426 -1.796 RESID 51 (T): HA 5.312 5.312 5.390 -0.078 RESID 51 (T): C 174.250 174.250 173.157 1.093 RESID 51 (T): CA 61.030 61.030 61.159 -0.129 RESID 51 (T): CB 69.850 69.850 70.251 -0.401 RESID 51 (T): H 8.500 8.500 8.643 -0.143 RESID 52 (A): N 127.710 127.710 127.316 0.394 RESID 52 (A): HA 4.711 4.711 4.896 -0.185 RESID 52 (A): C 176.530 176.530 177.033 -0.503 RESID 52 (A): CA 51.980 51.980 51.345 0.635 RESID 52 (A): CB 22.720 22.720 21.716 1.004 RESID 52 (A): H 9.202 9.202 9.119 0.083 RESID 53 (R): N 118.780 118.780 122.251 -3.471 RESID 53 (R): HA 3.856 3.856 3.968 -0.112 RESID 53 (R): C 177.070 177.070 175.803 1.267 RESID 53 (R): CA 57.030 57.030 56.703 0.327 RESID 53 (R): CB 27.040 27.040 28.232 -1.192 RESID 53 (R): H 9.303 9.303 9.218 0.085 RESID 54 (G): N 104.070 104.070 102.966 1.104 RESID 54 (G): C 174.110 174.110 174.024 0.086 RESID 54 (G): CA 45.360 45.360 44.995 0.365 RESID 54 (G): H 8.714 8.714 8.361 0.353 RESID 55 (H): N 119.170 119.170 121.243 -2.073 RESID 55 (H): HA 4.776 4.776 4.445 0.331 RESID 55 (H): C 172.310 172.310 173.723 -1.413 RESID 55 (H): CA 54.030 54.030 55.895 -1.865 RESID 55 (H): CB 32.100 32.100 30.520 1.580 RESID 55 (H): H 8.227 8.227 8.189 0.038 RESID 56 (E): N 119.640 119.640 123.285 -3.645 RESID 56 (E): HA 5.087 5.087 4.953 0.134 RESID 56 (E): C 176.150 176.150 175.543 0.607 RESID 56 (E): CA 55.090 55.090 55.139 -0.049 RESID 56 (E): CB 31.780 31.780 30.663 1.117 RESID 56 (E): H 8.024 8.024 8.575 -0.551 RESID 57 (F): N 121.660 121.660 125.096 -3.436 RESID 57 (F): HA 4.774 4.774 4.760 0.014 RESID 57 (F): C 173.930 173.930 174.726 -0.796 RESID 57 (F): CA 56.470 56.470 56.449 0.021 RESID 57 (F): CB 41.450 41.450 40.264 1.186 RESID 57 (F): H 9.219 9.219 9.160 0.059 RESID 58 (E): N 125.630 125.630 126.874 -1.244 RESID 58 (E): HA 5.224 5.224 4.833 0.391 RESID 58 (E): C 175.820 175.820 175.976 -0.156 RESID 58 (E): CA 55.460 55.460 54.906 0.554 RESID 58 (E): CB 29.950 29.950 29.910 0.040 RESID 58 (E): H 8.597 8.597 9.007 -0.410 RESID 59 (V): N 120.690 120.690 122.522 -1.832 RESID 59 (V): HA 5.415 5.415 4.460 0.955 RESID 59 (V): C 174.790 174.790 174.385 0.405 RESID 59 (V): CA 58.550 58.550 60.300 -1.750 RESID 59 (V): CB 34.150 34.150 32.736 1.414 RESID 59 (V): H 8.809 8.809 9.002 -0.193 RESID 60 (E): N 118.570 118.570 126.567 -7.997 RESID 60 (E): HA 4.617 4.617 4.597 0.020 RESID 60 (E): C 176.050 176.050 175.296 0.754 RESID 60 (E): CA 54.180 54.180 54.358 -0.178 RESID 60 (E): CB 32.050 32.050 31.515 0.535 RESID 60 (E): H 8.024 8.024 9.050 -1.026 RESID 61 (A): N 132.630 132.630 132.257 0.373 RESID 61 (A): HA 4.699 4.699 4.565 0.134 RESID 61 (A): C 176.260 176.260 176.865 -0.605 RESID 61 (A): CA 50.520 50.520 51.420 -0.900 RESID 61 (A): CB 17.710 17.710 19.070 -1.359 RESID 61 (A): H 8.230 8.230 8.928 -0.698 RESID 62 (K): N 126.080 126.080 124.428 1.652 RESID 62 (K): HA 3.998 3.998 4.223 -0.225 RESID 62 (K): C 177.030 177.030 176.600 0.430 RESID 62 (K): CA 59.590 59.590 57.884 1.706 RESID 62 (K): CB 34.540 34.540 32.818 1.722 RESID 62 (K): H 9.070 9.070 8.061 1.009 RESID 63 (D): N 110.550 110.550 119.203 -8.653 RESID 63 (D): HA 4.386 4.386 4.793 -0.407 RESID 63 (D): C 175.810 175.810 176.195 -0.385 RESID 63 (D): CA 53.150 53.150 52.937 0.213 RESID 63 (D): CB 41.250 41.250 43.196 -1.946 RESID 63 (D): H 7.507 7.507 8.092 -0.585 RESID 64 (Q): N 112.740 112.740 122.630 -9.890 RESID 64 (Q): HA 4.100 4.100 4.193 -0.093 RESID 64 (Q): C 175.950 175.950 175.380 0.570 RESID 64 (Q): CA 57.690 57.690 57.209 0.481 RESID 64 (Q): CB 27.840 27.840 27.856 -0.016 RESID 64 (Q): H 8.410 8.410 8.815 -0.405 RESID 65 (N): N 117.790 117.790 117.742 0.048 RESID 65 (N): HA 4.579 4.579 4.854 -0.275 RESID 65 (N): C 177.250 177.250 174.658 2.592 RESID 65 (N): CA 55.120 55.120 53.514 1.606 RESID 65 (N): CB 37.910 37.910 40.049 -2.139 RESID 65 (N): H 8.747 8.747 8.312 0.435 RESID 66 (C): N 112.640 112.640 116.623 -3.983 RESID 66 (C): HA 4.425 4.425 4.121 0.304 RESID 66 (C): C 174.970 174.970 174.048 0.922 RESID 66 (C): CA 55.130 55.130 59.255 -4.125 RESID 66 (C): CB 36.160 36.160 24.587 11.573 RESID 66 (C): H 8.527 8.527 7.981 0.546 RESID 67 (K): N 116.240 116.240 121.279 -5.039 RESID 67 (K): HA 4.177 4.177 4.164 0.013 RESID 67 (K): C 178.480 178.480 175.934 2.546 RESID 67 (K): CA 56.860 56.860 55.675 1.185 RESID 67 (K): CB 32.120 32.120 31.998 0.122 RESID 67 (K): H 8.014 8.014 7.813 0.201 RESID 68 (V): N 126.980 126.980 127.679 -0.699 RESID 68 (V): HA 3.675 3.675 4.085 -0.410 RESID 68 (V): C 174.460 174.460 174.418 0.042 RESID 68 (V): CA 64.750 64.750 62.272 2.478 RESID 68 (V): CB 30.160 30.160 32.386 -2.226 RESID 68 (V): H 8.967 8.967 7.993 0.974 RESID 69 (I): N 132.540 132.540 128.727 3.813 RESID 69 (I): HA 4.179 4.179 4.564 -0.385 RESID 69 (I): C 175.060 175.060 174.464 0.596 RESID 69 (I): CA 60.560 60.560 59.818 0.742 RESID 69 (I): CB 41.490 41.490 41.303 0.187 RESID 69 (I): H 8.689 8.689 7.821 0.868 RESID 70 (L): N 125.290 125.290 126.331 -1.041 RESID 70 (L): HA 5.298 5.298 5.005 0.293 RESID 70 (L): C 180.800 180.800 178.853 1.947 RESID 70 (L): CA 53.190 53.190 53.523 -0.333 RESID 70 (L): CB 41.150 41.150 44.337 -3.188 RESID 70 (L): H 8.829 8.829 9.096 -0.267 RESID 71 (T): N 115.510 115.510 114.508 1.002 RESID 71 (T): HA 4.094 4.094 4.201 -0.107 RESID 71 (T): C 176.240 176.240 175.410 0.830 RESID 71 (T): CA 63.950 63.950 65.050 -1.100 RESID 71 (T): CB 68.280 68.280 68.624 -0.344 RESID 71 (T): H 8.546 8.546 8.615 -0.069 RESID 72 (N): N 117.010 117.010 118.270 -1.260 RESID 72 (N): HA 4.564 4.564 4.713 -0.149 RESID 72 (N): C 177.340 177.340 176.131 1.209 RESID 72 (N): CA 52.710 52.710 52.806 -0.096 RESID 72 (N): CB 37.220 37.220 37.908 -0.688 RESID 72 (N): H 8.162 8.162 8.027 0.135 RESID 73 (G): N 106.660 106.660 107.997 -1.337 RESID 73 (G): C 175.020 175.020 174.046 0.974 RESID 73 (G): CA 45.700 45.700 45.197 0.503 RESID 73 (G): H 7.985 7.985 7.939 0.046 RESID 74 (K): N 120.730 120.730 120.658 0.072 RESID 74 (K): HA 4.298 4.298 4.624 -0.326 RESID 74 (K): C 175.720 175.720 176.444 -0.724 RESID 74 (K): CA 55.730 55.730 53.972 1.758 RESID 74 (K): CB 32.490 32.490 33.710 -1.220 RESID 74 (K): H 7.820 7.820 8.313 -0.493 RESID 75 (Q): N 119.590 119.590 120.689 -1.099 RESID 75 (Q): HA 4.156 4.156 4.518 -0.362 RESID 75 (Q): C 176.490 176.490 175.079 1.411 RESID 75 (Q): CA 55.580 55.580 55.301 0.279 RESID 75 (Q): CB 29.020 29.020 28.460 0.559 RESID 75 (Q): H 8.273 8.273 8.657 -0.384 RESID 76 (A): N 129.340 129.340 121.040 8.300 RESID 76 (A): HA 4.166 4.166 3.966 0.200 RESID 76 (A): C 174.920 174.920 174.657 0.263 RESID 76 (A): CA 50.080 50.080 51.854 -1.774 RESID 76 (A): CB 17.880 17.880 17.639 0.241 RESID 76 (A): H 8.698 8.698 7.882 0.816 RESID 77 (P): HA 4.237 4.237 4.282 -0.045 RESID 77 (P): C 178.170 178.170 177.201 0.969 RESID 77 (P): CA 62.170 62.170 61.817 0.353 RESID 77 (P): CB 31.470 31.470 31.260 0.210 RESID 78 (D): N 121.040 121.040 119.610 1.430 RESID 78 (D): HA 4.217 4.217 4.214 0.003 RESID 78 (D): C 176.610 176.610 175.812 0.798 RESID 78 (D): CA 56.500 56.500 56.217 0.283 RESID 78 (D): CB 40.530 40.530 40.502 0.028 RESID 78 (D): H 8.607 8.607 8.547 0.060 RESID 79 (W): N 114.440 114.440 115.086 -0.646 RESID 79 (W): HA 4.492 4.492 4.758 -0.266 RESID 79 (W): C 175.280 175.280 174.909 0.371 RESID 79 (W): CA 54.630 54.630 54.893 -0.263 RESID 79 (W): CB 29.140 29.140 29.292 -0.152 RESID 79 (W): H 6.768 6.768 7.170 -0.402 RESID 80 (L): N 123.450 123.450 124.049 -0.599 RESID 80 (L): HA 4.761 4.761 4.867 -0.106 RESID 80 (L): C 174.270 174.270 175.453 -1.183 RESID 80 (L): CA 54.850 54.850 53.658 1.192 RESID 80 (L): CB 41.890 41.890 41.932 -0.042 RESID 80 (L): H 6.577 6.577 7.038 -0.461 RESID 81 (A): N 130.910 130.910 129.884 1.026 RESID 81 (A): HA 4.667 4.667 4.667 -0.000 RESID 81 (A): C 175.210 175.210 175.281 -0.071 RESID 81 (A): CA 50.310 50.310 50.590 -0.280 RESID 81 (A): CB 23.270 23.270 22.351 0.919 RESID 81 (A): H 9.037 9.037 8.812 0.225 RESID 82 (A): N 119.120 119.120 124.023 -4.903 RESID 82 (A): HA 5.677 5.677 5.195 0.482 RESID 82 (A): C 177.280 177.280 176.022 1.258 RESID 82 (A): CA 51.010 51.010 50.740 0.270 RESID 82 (A): CB 22.240 22.240 21.248 0.991 RESID 82 (A): H 8.159 8.159 8.277 -0.118 RESID 83 (E): N 116.910 116.910 122.009 -5.099 RESID 83 (E): HA 4.938 4.938 4.857 0.081 RESID 83 (E): C 172.560 172.560 174.515 -1.955 RESID 83 (E): CA 53.010 53.010 52.546 0.464 RESID 83 (E): CB 32.470 32.470 32.751 -0.281 RESID 83 (E): H 8.614 8.614 8.458 0.156 RESID 84 (P): HA 5.513 5.513 4.556 0.957 RESID 84 (P): C 177.340 177.340 175.783 1.557 RESID 84 (P): CA 62.930 62.930 63.514 -0.584 RESID 84 (P): CB 32.420 32.420 32.027 0.393 N HA C CA CB H RESID 9 (R): -1.253 -0.208 1.670 0.582 0.203 -0.061 RESID 10 (E): -0.419 -0.296 0.812 1.370 -1.502 0.005 RESID 11 (N): -0.652 -0.209 1.324 0.762 -0.162 -0.276 RESID 12 (L): -0.403 -0.141 0.774 -0.378 0.637 0.282 RESID 13 (Y): -6.753 0.226 1.858 -0.366 0.549 -0.576 RESID 14 (F): -7.642 -0.017 1.575 0.449 -0.541 -0.020 RESID 15 (Q): -5.871 -0.062 1.618 1.769 0.682 0.136 RESID 16 (G): -2.283 ----- 0.121 0.549 ----- 0.168 RESID 17 (H): -1.300 -0.762 0.979 0.722 -1.502 0.502 RESID 18 (M): -3.591 0.186 -0.265 -0.237 0.219 -0.212 RESID 19 (A): -1.345 -0.042 0.838 -0.991 -0.008 -0.336 RESID 20 (A): 3.007 0.047 0.861 -0.314 -1.067 0.504 RESID 21 (P): ----- -0.097 -0.223 -6.302 -0.673 ----- RESID 22 (A): 2.155 0.058 -0.059 -0.081 -0.128 0.151 RESID 23 (R): -2.537 0.032 0.612 -0.756 1.883 0.684 RESID 24 (F): 3.941 -0.063 1.514 0.064 -0.213 1.682 RESID 25 (C): -2.393 -0.111 -0.052 -3.191 9.088 -0.134 RESID 26 (V): -1.172 0.080 -0.080 -0.517 0.261 0.481 RESID 27 (Y): -3.543 -0.428 0.129 1.177 -0.216 -0.593 RESID 28 (Y): 0.516 -0.044 -0.336 0.626 1.495 0.243 RESID 29 (D): -4.331 0.240 1.710 -1.814 -0.546 -0.086 RESID 30 (G): -1.024 ----- 0.925 -1.028 ----- -0.068 RESID 31 (H): -2.390 -0.153 0.775 0.415 0.653 -0.193 RESID 32 (L): 0.563 0.256 0.121 1.138 -1.329 1.007 RESID 33 (P): ----- -0.284 -0.147 0.367 -0.012 ----- RESID 34 (A): -5.941 0.013 0.596 0.586 0.990 0.463 RESID 35 (T): -7.515 0.335 0.504 -1.285 1.874 -0.498 RESID 36 (R): 1.016 0.193 -0.596 0.161 -1.000 0.412 RESID 37 (V): -1.520 -0.033 0.245 0.431 0.934 -0.300 RESID 38 (L): 0.681 -0.179 0.579 0.974 0.307 -0.128 RESID 39 (L): -2.682 0.253 -0.467 -0.212 -0.634 0.254 RESID 40 (M): 3.037 -0.210 0.112 1.207 1.817 -0.471 RESID 41 (Y): 3.862 -0.705 -0.590 0.584 0.404 0.084 RESID 42 (V): 0.261 -0.090 0.451 0.632 0.385 0.108 RESID 43 (R): 1.792 -0.326 0.937 1.044 -1.120 0.122 RESID 44 (I): 2.433 -0.210 0.872 3.233 1.440 0.274 RESID 45 (G): -0.866 ----- 1.102 -0.514 ----- 0.549 RESID 46 (T): -3.715 0.280 -0.289 -0.251 1.060 0.031 RESID 47 (T): -3.480 -0.073 0.883 -0.277 0.668 -0.444 RESID 48 (A): -1.456 -0.014 0.462 -0.227 2.490 -0.132 RESID 49 (T): -1.844 0.236 0.729 0.332 0.450 -0.105 RESID 50 (I): -2.533 0.089 -0.319 0.513 1.275 0.130 RESID 51 (T): -1.796 -0.078 1.093 -0.129 -0.401 -0.143 RESID 52 (A): 0.394 -0.185 -0.503 0.635 1.004 0.083 RESID 53 (R): -3.471 -0.112 1.267 0.327 -1.192 0.085 RESID 54 (G): 1.104 ----- 0.086 0.365 ----- 0.353 RESID 55 (H): -2.073 0.331 -1.413 -1.865 1.580 0.038 RESID 56 (E): -3.645 0.134 0.607 -0.049 1.117 -0.551 RESID 57 (F): -3.436 0.014 -0.796 0.021 1.186 0.059 RESID 58 (E): -1.244 0.391 -0.156 0.554 0.040 -0.410 RESID 59 (V): -1.832 0.955 0.405 -1.750 1.414 -0.193 RESID 60 (E): -7.997 0.020 0.754 -0.178 0.535 -1.026 RESID 61 (A): 0.373 0.134 -0.605 -0.900 -1.359 -0.698 RESID 62 (K): 1.652 -0.225 0.430 1.706 1.722 1.009 RESID 63 (D): -8.653 -0.407 -0.385 0.213 -1.946 -0.585 RESID 64 (Q): -9.890 -0.093 0.570 0.481 -0.016 -0.405 RESID 65 (N): 0.048 -0.275 2.592 1.606 -2.139 0.435 RESID 66 (C): -3.983 0.304 0.922 -4.125 11.573 0.546 RESID 67 (K): -5.039 0.013 2.546 1.185 0.122 0.201 RESID 68 (V): -0.699 -0.410 0.042 2.478 -2.226 0.974 RESID 69 (I): 3.813 -0.385 0.596 0.742 0.187 0.868 RESID 70 (L): -1.041 0.293 1.947 -0.333 -3.188 -0.267 RESID 71 (T): 1.002 -0.107 0.830 -1.100 -0.344 -0.069 RESID 72 (N): -1.260 -0.149 1.209 -0.096 -0.688 0.135 RESID 73 (G): -1.337 ----- 0.974 0.503 ----- 0.046 RESID 74 (K): 0.072 -0.326 -0.724 1.758 -1.220 -0.493 RESID 75 (Q): -1.099 -0.362 1.411 0.279 0.559 -0.384 RESID 76 (A): 8.300 0.200 0.263 -1.774 0.241 0.816 RESID 77 (P): ----- -0.045 0.969 0.353 0.210 ----- RESID 78 (D): 1.430 0.003 0.798 0.283 0.028 0.060 RESID 79 (W): -0.646 -0.266 0.371 -0.263 -0.152 -0.402 RESID 80 (L): -0.599 -0.106 -1.183 1.192 -0.042 -0.461 RESID 81 (A): 1.026 -0.000 -0.071 -0.280 0.919 0.225 RESID 82 (A): -4.903 0.482 1.258 0.270 0.991 -0.118 RESID 83 (E): -5.099 0.081 -1.955 0.464 -0.281 0.156 RESID 84 (P): ----- 0.957 1.557 -0.584 0.393 ----- DATA CS_STAT_INFO N RMS: 3.502 ppm Count: 73 Average Difference: 1.468 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 82 Average Difference: -0.022 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 77 Average Difference: -0.505 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 77 Average Difference: -0.039 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 2.052 ppm Count: 71 Average Difference: -0.391 +/- 2.029 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 73 Average Difference: -0.050 +/- 0.462 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 8 (G): N 110.720 110.720 109.386 1.334 RESID 8 (G): C 174.650 174.650 172.832 1.818 RESID 8 (G): CA 45.470 45.470 44.484 0.986 RESID 8 (G): H 8.462 8.462 8.424 0.038 RESID 9 (R): N 120.430 120.430 121.252 -0.822 RESID 9 (R): HA 4.318 4.318 4.498 -0.180 RESID 9 (R): C 176.790 176.790 175.183 1.607 RESID 9 (R): CA 56.340 56.340 55.787 0.553 RESID 9 (R): CB 30.530 30.530 30.734 -0.204 RESID 9 (R): H 8.206 8.206 8.468 -0.262 RESID 10 (E): N 121.220 121.220 125.269 -4.049 RESID 10 (E): HA 4.210 4.210 4.192 0.018 RESID 10 (E): C 176.600 176.600 175.797 0.803 RESID 10 (E): CA 57.270 57.270 56.228 1.042 RESID 10 (E): CB 29.780 29.780 29.420 0.360 RESID 10 (E): H 8.562 8.562 8.685 -0.123 RESID 11 (N): N 118.900 118.900 123.432 -4.532 RESID 11 (N): HA 4.670 4.670 4.667 0.003 RESID 11 (N): C 175.420 175.420 174.614 0.806 RESID 11 (N): CA 53.450 53.450 53.289 0.161 RESID 11 (N): CB 38.710 38.710 39.444 -0.734 RESID 11 (N): H 8.337 8.337 8.258 0.079 RESID 12 (L): N 121.830 121.830 123.005 -1.175 RESID 12 (L): HA 4.192 4.192 4.323 -0.131 RESID 12 (L): C 177.290 177.290 175.159 2.131 RESID 12 (L): CA 55.630 55.630 55.195 0.435 RESID 12 (L): CB 42.260 42.260 41.009 1.251 RESID 12 (L): H 7.988 7.988 7.735 0.253 RESID 13 (Y): N 119.550 119.550 126.496 -6.946 RESID 13 (Y): HA 4.498 4.498 4.644 -0.146 RESID 13 (Y): C 175.950 175.950 175.333 0.617 RESID 13 (Y): CA 57.930 57.930 56.277 1.653 RESID 13 (Y): CB 38.590 38.590 40.400 -1.810 RESID 13 (Y): H 7.966 7.966 7.899 0.068 RESID 14 (F): N 121.130 121.130 122.534 -1.404 RESID 14 (F): HA 4.524 4.524 4.704 -0.180 RESID 14 (F): C 175.820 175.820 175.896 -0.076 RESID 14 (F): CA 57.950 57.950 56.982 0.968 RESID 14 (F): CB 39.510 39.510 39.138 0.372 RESID 14 (F): H 8.006 8.006 8.547 -0.541 RESID 15 (Q): N 121.840 121.840 128.003 -6.163 RESID 15 (Q): HA 4.185 4.185 4.369 -0.184 RESID 15 (Q): C 176.420 176.420 176.087 0.333 RESID 15 (Q): CA 56.180 56.180 54.730 1.450 RESID 15 (Q): CB 29.110 29.110 27.761 1.349 RESID 15 (Q): H 8.217 8.217 8.975 -0.758 RESID 16 (G): N 108.430 108.430 111.204 -2.774 RESID 16 (G): C 174.140 174.140 175.542 -1.402 RESID 16 (G): CA 45.310 45.310 46.623 -1.313 RESID 16 (G): H 7.907 7.907 7.921 -0.014 RESID 17 (H): N 117.990 117.990 118.194 -0.204 RESID 17 (H): HA 3.877 3.877 4.484 -0.607 RESID 17 (H): C 174.610 174.610 175.619 -1.009 RESID 17 (H): CA 55.430 55.430 57.521 -2.091 RESID 17 (H): CB 29.280 29.280 30.137 -0.857 RESID 17 (H): H 8.250 8.250 8.171 0.079 RESID 18 (M): N 121.430 121.430 116.529 4.901 RESID 18 (M): HA 4.395 4.395 4.662 -0.267 RESID 18 (M): C 175.750 175.750 174.205 1.545 RESID 18 (M): CA 55.660 55.660 55.501 0.159 RESID 18 (M): CB 32.740 32.740 34.651 -1.911 RESID 18 (M): H 8.320 8.320 7.875 0.445 RESID 19 (A): N 125.550 125.550 129.656 -4.106 RESID 19 (A): HA 4.272 4.272 4.628 -0.356 RESID 19 (A): C 176.950 176.950 176.551 0.399 RESID 19 (A): CA 52.260 52.260 51.588 0.672 RESID 19 (A): CB 19.130 19.130 17.209 1.921 RESID 19 (A): H 8.262 8.262 8.673 -0.411 RESID 20 (A): N 124.430 124.430 122.574 1.856 RESID 20 (A): HA 4.536 4.536 4.135 0.401 RESID 20 (A): C 175.390 175.390 175.570 -0.180 RESID 20 (A): CA 50.100 50.100 51.871 -1.771 RESID 20 (A): CB 18.420 18.420 17.385 1.035 RESID 20 (A): H 8.083 8.083 7.979 0.104 RESID 21 (P): HA 4.450 4.450 4.215 0.235 RESID 21 (P): C 175.770 175.770 176.875 -1.105 RESID 21 (P): CA 55.520 55.520 64.093 -8.573 RESID 21 (P): CB 32.960 32.960 32.374 0.586 RESID 22 (A): N 124.420 124.420 120.053 4.367 RESID 22 (A): HA 4.333 4.333 4.636 -0.303 RESID 22 (A): C 176.920 176.920 177.368 -0.448 RESID 22 (A): CA 52.350 52.350 50.884 1.466 RESID 22 (A): CB 19.190 19.190 20.269 -1.079 RESID 22 (A): H 8.235 8.235 7.569 0.666 RESID 23 (R): N 120.140 120.140 122.243 -2.103 RESID 23 (R): HA 4.343 4.343 4.288 0.055 RESID 23 (R): C 176.220 176.220 176.025 0.195 RESID 23 (R): CA 57.000 57.000 57.811 -0.811 RESID 23 (R): CB 33.490 33.490 31.164 2.326 RESID 23 (R): H 9.271 9.271 8.312 0.959 RESID 24 (F): N 119.130 119.130 116.951 2.179 RESID 24 (F): HA 5.382 5.382 5.560 -0.178 RESID 24 (F): C 175.910 175.910 174.309 1.601 RESID 24 (F): CA 56.850 56.850 56.660 0.190 RESID 24 (F): CB 43.560 43.560 43.958 -0.398 RESID 24 (F): H 9.270 9.270 8.432 0.838 RESID 25 (C): N 116.300 116.300 118.571 -2.271 RESID 25 (C): HA 5.319 5.319 5.328 -0.009 RESID 25 (C): C 172.990 172.990 172.908 0.082 RESID 25 (C): CA 54.200 54.200 57.226 -3.026 RESID 25 (C): CB 39.740 39.740 30.702 9.038 RESID 25 (C): H 9.254 9.254 9.114 0.140 RESID 26 (V): N 126.290 126.290 125.520 0.770 RESID 26 (V): HA 4.382 4.382 4.449 -0.067 RESID 26 (V): C 174.520 174.520 174.551 -0.031 RESID 26 (V): CA 60.740 60.740 60.126 0.614 RESID 26 (V): CB 32.380 32.380 32.241 0.139 RESID 26 (V): H 9.512 9.512 8.936 0.576 RESID 27 (Y): N 123.620 123.620 126.498 -2.878 RESID 27 (Y): HA 5.144 5.144 5.509 -0.365 RESID 27 (Y): C 175.400 175.400 175.253 0.147 RESID 27 (Y): CA 57.100 57.100 55.727 1.373 RESID 27 (Y): CB 40.860 40.860 41.113 -0.253 RESID 27 (Y): H 8.240 8.240 8.893 -0.653 RESID 28 (Y): N 119.740 119.740 119.057 0.683 RESID 28 (Y): HA 5.273 5.273 5.326 -0.053 RESID 28 (Y): C 174.590 174.590 174.738 -0.148 RESID 28 (Y): CA 56.900 56.900 56.285 0.615 RESID 28 (Y): CB 44.090 44.090 42.653 1.437 RESID 28 (Y): H 9.448 9.448 9.268 0.180 RESID 29 (D): N 118.650 118.650 122.707 -4.057 RESID 29 (D): HA 5.255 5.255 5.049 0.206 RESID 29 (D): C 177.670 177.670 175.934 1.736 RESID 29 (D): CA 52.800 52.800 54.098 -1.298 RESID 29 (D): CB 41.350 41.350 42.304 -0.954 RESID 29 (D): H 8.995 8.995 9.080 -0.085 RESID 30 (G): N 114.740 114.740 116.202 -1.462 RESID 30 (G): C 173.320 173.320 172.763 0.557 RESID 30 (G): CA 44.110 44.110 44.947 -0.837 RESID 30 (G): H 9.046 9.046 9.121 -0.075 RESID 31 (H): N 113.880 113.880 117.093 -3.213 RESID 31 (H): HA 4.493 4.493 4.537 -0.044 RESID 31 (H): C 175.230 175.230 174.338 0.892 RESID 31 (H): CA 55.980 55.980 56.552 -0.572 RESID 31 (H): CB 30.630 30.630 30.250 0.379 RESID 31 (H): H 8.306 8.306 8.263 0.043 RESID 32 (L): N 124.060 124.060 123.070 0.990 RESID 32 (L): HA 4.824 4.824 4.756 0.068 RESID 32 (L): C 176.030 176.030 175.480 0.550 RESID 32 (L): CA 52.080 52.080 51.038 1.042 RESID 32 (L): CB 41.540 41.540 42.640 -1.100 RESID 32 (L): H 8.477 8.477 7.447 1.030 RESID 33 (P): HA 3.753 3.753 3.979 -0.226 RESID 33 (P): C 177.880 177.880 178.273 -0.393 RESID 33 (P): CA 65.500 65.500 65.703 -0.203 RESID 33 (P): CB 31.770 31.770 31.382 0.388 RESID 34 (A): N 115.220 115.220 117.826 -2.606 RESID 34 (A): HA 4.193 4.193 4.188 0.005 RESID 34 (A): C 179.120 179.120 178.870 0.250 RESID 34 (A): CA 54.610 54.610 54.434 0.176 RESID 34 (A): CB 19.430 19.430 18.550 0.879 RESID 34 (A): H 8.193 8.193 8.226 -0.033 RESID 35 (T): N 102.120 102.120 110.877 -8.757 RESID 35 (T): HA 4.597 4.597 4.440 0.157 RESID 35 (T): C 175.610 175.610 174.091 1.519 RESID 35 (T): CA 60.400 60.400 61.600 -1.200 RESID 35 (T): CB 70.550 70.550 69.681 0.869 RESID 35 (T): H 7.187 7.187 7.875 -0.688 RESID 36 (R): N 122.520 122.520 120.426 2.094 RESID 36 (R): HA 4.763 4.763 4.632 0.131 RESID 36 (R): C 175.220 175.220 175.835 -0.615 RESID 36 (R): CA 56.090 56.090 54.967 1.123 RESID 36 (R): CB 29.880 29.880 31.467 -1.587 RESID 36 (R): H 7.918 7.918 7.498 0.420 RESID 37 (V): N 122.110 122.110 121.967 0.143 RESID 37 (V): HA 4.341 4.341 4.330 0.011 RESID 37 (V): C 175.690 175.690 175.020 0.670 RESID 37 (V): CA 61.330 61.330 60.394 0.936 RESID 37 (V): CB 35.050 35.050 33.446 1.604 RESID 37 (V): H 8.603 8.603 8.856 -0.253 RESID 38 (L): N 130.470 130.470 129.422 1.048 RESID 38 (L): HA 3.769 3.769 4.221 -0.452 RESID 38 (L): C 176.510 176.510 176.032 0.478 RESID 38 (L): CA 57.370 57.370 55.894 1.476 RESID 38 (L): CB 41.820 41.820 41.480 0.340 RESID 38 (L): H 8.708 8.708 8.807 -0.099 RESID 39 (L): N 126.440 126.440 129.240 -2.800 RESID 39 (L): HA 4.627 4.627 4.359 0.268 RESID 39 (L): C 176.800 176.800 177.270 -0.470 RESID 39 (L): CA 55.730 55.730 56.153 -0.423 RESID 39 (L): CB 42.330 42.330 42.973 -0.643 RESID 39 (L): H 9.254 9.254 8.953 0.301 RESID 40 (M): N 114.550 114.550 111.205 3.345 RESID 40 (M): HA 4.471 4.471 4.699 -0.228 RESID 40 (M): C 173.750 173.750 173.573 0.177 RESID 40 (M): CA 56.040 56.040 54.857 1.183 RESID 40 (M): CB 36.880 36.880 35.231 1.649 RESID 40 (M): H 7.054 7.054 7.533 -0.479 RESID 41 (Y): N 123.270 123.270 119.105 4.165 RESID 41 (Y): HA 4.813 4.813 5.646 -0.833 RESID 41 (Y): C 175.680 175.680 176.218 -0.538 RESID 41 (Y): CA 57.940 57.940 57.033 0.907 RESID 41 (Y): CB 39.460 39.460 39.625 -0.165 RESID 41 (Y): H 8.563 8.563 8.474 0.089 RESID 42 (V): N 123.930 123.930 122.698 1.232 RESID 42 (V): HA 4.409 4.409 4.471 -0.062 RESID 42 (V): C 175.600 175.600 174.686 0.914 RESID 42 (V): CA 61.480 61.480 60.912 0.568 RESID 42 (V): CB 35.310 35.310 35.469 -0.159 RESID 42 (V): H 9.442 9.442 9.190 0.252 RESID 43 (R): N 129.290 129.290 127.076 2.214 RESID 43 (R): HA 3.924 3.924 4.392 -0.468 RESID 43 (R): C 177.010 177.010 176.315 0.695 RESID 43 (R): CA 56.760 56.760 55.456 1.304 RESID 43 (R): CB 29.980 29.980 30.174 -0.194 RESID 43 (R): H 8.940 8.940 8.935 0.005 RESID 44 (I): N 128.260 128.260 127.071 1.189 RESID 44 (I): HA 3.686 3.686 3.978 -0.292 RESID 44 (I): C 177.020 177.020 176.535 0.485 RESID 44 (I): CA 64.930 64.930 62.991 1.939 RESID 44 (I): CB 37.240 37.240 37.133 0.107 RESID 44 (I): H 8.345 8.345 8.467 -0.122 RESID 45 (G): N 115.530 115.530 115.627 -0.097 RESID 45 (G): C 174.860 174.860 173.909 0.951 RESID 45 (G): CA 44.240 44.240 44.783 -0.543 RESID 45 (G): H 9.423 9.423 9.228 0.195 RESID 46 (T): N 111.410 111.410 114.313 -2.903 RESID 46 (T): HA 4.974 4.974 4.806 0.168 RESID 46 (T): C 172.310 172.310 173.632 -1.322 RESID 46 (T): CA 60.280 60.280 60.040 0.240 RESID 46 (T): CB 72.160 72.160 71.444 0.716 RESID 46 (T): H 7.925 7.925 8.025 -0.100 RESID 47 (T): N 109.430 109.430 111.613 -2.183 RESID 47 (T): HA 5.383 5.383 5.396 -0.013 RESID 47 (T): C 174.560 174.560 174.051 0.509 RESID 47 (T): CA 59.240 59.240 60.223 -0.983 RESID 47 (T): CB 71.840 71.840 70.802 1.038 RESID 47 (T): H 7.784 7.784 8.296 -0.512 RESID 48 (A): N 122.630 122.630 123.481 -0.851 RESID 48 (A): HA 4.658 4.658 4.585 0.073 RESID 48 (A): C 175.620 175.620 175.323 0.297 RESID 48 (A): CA 51.600 51.600 51.527 0.073 RESID 48 (A): CB 24.410 24.410 22.323 2.087 RESID 48 (A): H 8.681 8.681 8.805 -0.124 RESID 49 (T): N 116.020 116.020 117.919 -1.899 RESID 49 (T): HA 4.914 4.914 4.901 0.013 RESID 49 (T): C 174.400 174.400 173.996 0.404 RESID 49 (T): CA 62.320 62.320 62.202 0.118 RESID 49 (T): CB 69.260 69.260 68.706 0.554 RESID 49 (T): H 8.347 8.347 8.321 0.026 RESID 50 (I): N 126.050 126.050 128.658 -2.608 RESID 50 (I): HA 4.436 4.436 4.235 0.201 RESID 50 (I): C 175.080 175.080 175.466 -0.386 RESID 50 (I): CA 59.510 59.510 58.945 0.565 RESID 50 (I): CB 40.670 40.670 38.956 1.714 RESID 50 (I): H 9.199 9.199 9.066 0.133 RESID 51 (T): N 120.630 120.630 122.718 -2.088 RESID 51 (T): HA 5.312 5.312 5.494 -0.182 RESID 51 (T): C 174.250 174.250 173.259 0.991 RESID 51 (T): CA 61.030 61.030 61.286 -0.256 RESID 51 (T): CB 69.850 69.850 69.645 0.205 RESID 51 (T): H 8.500 8.500 8.544 -0.044 RESID 52 (A): N 127.710 127.710 127.236 0.474 RESID 52 (A): HA 4.711 4.711 4.894 -0.183 RESID 52 (A): C 176.530 176.530 176.743 -0.213 RESID 52 (A): CA 51.980 51.980 51.676 0.304 RESID 52 (A): CB 22.720 22.720 21.895 0.824 RESID 52 (A): H 9.202 9.202 9.218 -0.016 RESID 53 (R): N 118.780 118.780 122.287 -3.507 RESID 53 (R): HA 3.856 3.856 3.944 -0.088 RESID 53 (R): C 177.070 177.070 175.919 1.151 RESID 53 (R): CA 57.030 57.030 56.555 0.475 RESID 53 (R): CB 27.040 27.040 27.869 -0.828 RESID 53 (R): H 9.303 9.303 9.204 0.099 RESID 54 (G): N 104.070 104.070 103.063 1.007 RESID 54 (G): C 174.110 174.110 173.975 0.135 RESID 54 (G): CA 45.360 45.360 45.002 0.358 RESID 54 (G): H 8.714 8.714 8.414 0.300 RESID 55 (H): N 119.170 119.170 120.714 -1.544 RESID 55 (H): HA 4.776 4.776 4.542 0.234 RESID 55 (H): C 172.310 172.310 173.482 -1.172 RESID 55 (H): CA 54.030 54.030 55.313 -1.283 RESID 55 (H): CB 32.100 32.100 31.282 0.818 RESID 55 (H): H 8.227 8.227 8.261 -0.034 RESID 56 (E): N 119.640 119.640 122.450 -2.810 RESID 56 (E): HA 5.087 5.087 5.159 -0.072 RESID 56 (E): C 176.150 176.150 175.438 0.712 RESID 56 (E): CA 55.090 55.090 54.927 0.163 RESID 56 (E): CB 31.780 31.780 30.919 0.861 RESID 56 (E): H 8.024 8.024 8.538 -0.514 RESID 57 (F): N 121.660 121.660 124.671 -3.011 RESID 57 (F): HA 4.774 4.774 4.750 0.024 RESID 57 (F): C 173.930 173.930 174.749 -0.819 RESID 57 (F): CA 56.470 56.470 56.675 -0.205 RESID 57 (F): CB 41.450 41.450 40.806 0.644 RESID 57 (F): H 9.219 9.219 9.233 -0.014 RESID 58 (E): N 125.630 125.630 126.630 -1.000 RESID 58 (E): HA 5.224 5.224 4.866 0.358 RESID 58 (E): C 175.820 175.820 175.755 0.065 RESID 58 (E): CA 55.460 55.460 55.342 0.118 RESID 58 (E): CB 29.950 29.950 29.928 0.022 RESID 58 (E): H 8.597 8.597 9.027 -0.430 RESID 59 (V): N 120.690 120.690 122.384 -1.694 RESID 59 (V): HA 5.415 5.415 4.660 0.755 RESID 59 (V): C 174.790 174.790 174.029 0.761 RESID 59 (V): CA 58.550 58.550 59.536 -0.986 RESID 59 (V): CB 34.150 34.150 34.641 -0.491 RESID 59 (V): H 8.809 8.809 8.901 -0.092 RESID 60 (E): N 118.570 118.570 125.267 -6.697 RESID 60 (E): HA 4.617 4.617 4.713 -0.096 RESID 60 (E): C 176.050 176.050 175.736 0.314 RESID 60 (E): CA 54.180 54.180 54.228 -0.048 RESID 60 (E): CB 32.050 32.050 31.925 0.125 RESID 60 (E): H 8.024 8.024 8.867 -0.844 RESID 61 (A): N 132.630 132.630 131.513 1.117 RESID 61 (A): HA 4.699 4.699 4.611 0.088 RESID 61 (A): C 176.260 176.260 176.589 -0.329 RESID 61 (A): CA 50.520 50.520 51.712 -1.192 RESID 61 (A): CB 17.710 17.710 18.625 -0.915 RESID 61 (A): H 8.230 8.230 8.795 -0.565 RESID 62 (K): N 126.080 126.080 120.391 5.689 RESID 62 (K): HA 3.998 3.998 4.340 -0.342 RESID 62 (K): C 177.030 177.030 175.594 1.436 RESID 62 (K): CA 59.590 59.590 56.630 2.960 RESID 62 (K): CB 34.540 34.540 33.235 1.305 RESID 62 (K): H 9.070 9.070 7.934 1.136 RESID 63 (D): N 110.550 110.550 118.864 -8.314 RESID 63 (D): HA 4.386 4.386 4.768 -0.382 RESID 63 (D): C 175.810 175.810 176.413 -0.603 RESID 63 (D): CA 53.150 53.150 52.992 0.158 RESID 63 (D): CB 41.250 41.250 43.445 -2.195 RESID 63 (D): H 7.507 7.507 7.719 -0.212 RESID 64 (Q): N 112.740 112.740 122.511 -9.771 RESID 64 (Q): HA 4.100 4.100 4.172 -0.072 RESID 64 (Q): C 175.950 175.950 176.159 -0.209 RESID 64 (Q): CA 57.690 57.690 57.656 0.034 RESID 64 (Q): CB 27.840 27.840 28.634 -0.794 RESID 64 (Q): H 8.410 8.410 8.702 -0.292 RESID 65 (N): N 117.790 117.790 117.358 0.432 RESID 65 (N): HA 4.579 4.579 4.782 -0.203 RESID 65 (N): C 177.250 177.250 174.300 2.950 RESID 65 (N): CA 55.120 55.120 53.048 2.072 RESID 65 (N): CB 37.910 37.910 40.509 -2.599 RESID 65 (N): H 8.747 8.747 8.551 0.196 RESID 66 (C): N 112.640 112.640 117.380 -4.740 RESID 66 (C): HA 4.425 4.425 4.221 0.204 RESID 66 (C): C 174.970 174.970 174.037 0.933 RESID 66 (C): CA 55.130 55.130 58.926 -3.796 RESID 66 (C): CB 36.160 36.160 24.899 11.261 RESID 66 (C): H 8.527 8.527 7.730 0.797 RESID 67 (K): N 116.240 116.240 121.829 -5.589 RESID 67 (K): HA 4.177 4.177 4.383 -0.206 RESID 67 (K): C 178.480 178.480 175.851 2.629 RESID 67 (K): CA 56.860 56.860 54.462 2.398 RESID 67 (K): CB 32.120 32.120 31.317 0.803 RESID 67 (K): H 8.014 8.014 8.274 -0.260 RESID 68 (V): N 126.980 126.980 125.485 1.495 RESID 68 (V): HA 3.675 3.675 3.987 -0.312 RESID 68 (V): C 174.460 174.460 174.581 -0.121 RESID 68 (V): CA 64.750 64.750 62.587 2.163 RESID 68 (V): CB 30.160 30.160 32.073 -1.913 RESID 68 (V): H 8.967 8.967 7.787 1.180 RESID 69 (I): N 132.540 132.540 127.674 4.866 RESID 69 (I): HA 4.179 4.179 4.646 -0.467 RESID 69 (I): C 175.060 175.060 174.949 0.111 RESID 69 (I): CA 60.560 60.560 59.322 1.238 RESID 69 (I): CB 41.490 41.490 41.229 0.261 RESID 69 (I): H 8.689 8.689 7.668 1.021 RESID 70 (L): N 125.290 125.290 126.635 -1.345 RESID 70 (L): HA 5.298 5.298 5.032 0.266 RESID 70 (L): C 180.800 180.800 178.798 2.002 RESID 70 (L): CA 53.190 53.190 53.955 -0.765 RESID 70 (L): CB 41.150 41.150 43.177 -2.027 RESID 70 (L): H 8.829 8.829 9.261 -0.432 RESID 71 (T): N 115.510 115.510 115.971 -0.461 RESID 71 (T): HA 4.094 4.094 4.149 -0.055 RESID 71 (T): C 176.240 176.240 175.918 0.322 RESID 71 (T): CA 63.950 63.950 65.441 -1.491 RESID 71 (T): CB 68.280 68.280 68.755 -0.475 RESID 71 (T): H 8.546 8.546 8.653 -0.107 RESID 72 (N): N 117.010 117.010 118.317 -1.307 RESID 72 (N): HA 4.564 4.564 4.756 -0.192 RESID 72 (N): C 177.340 177.340 175.943 1.397 RESID 72 (N): CA 52.710 52.710 53.419 -0.709 RESID 72 (N): CB 37.220 37.220 38.786 -1.566 RESID 72 (N): H 8.162 8.162 8.251 -0.089 RESID 73 (G): N 106.660 106.660 107.703 -1.043 RESID 73 (G): C 175.020 175.020 173.833 1.187 RESID 73 (G): CA 45.700 45.700 45.068 0.632 RESID 73 (G): H 7.985 7.985 7.945 0.040 RESID 74 (K): N 120.730 120.730 120.485 0.245 RESID 74 (K): HA 4.298 4.298 4.364 -0.066 RESID 74 (K): C 175.720 175.720 176.565 -0.845 RESID 74 (K): CA 55.730 55.730 55.575 0.154 RESID 74 (K): CB 32.490 32.490 32.658 -0.168 RESID 74 (K): H 7.820 7.820 7.821 -0.001 RESID 75 (Q): N 119.590 119.590 121.659 -2.069 RESID 75 (Q): HA 4.156 4.156 4.311 -0.155 RESID 75 (Q): C 176.490 176.490 174.721 1.769 RESID 75 (Q): CA 55.580 55.580 55.057 0.523 RESID 75 (Q): CB 29.020 29.020 28.883 0.137 RESID 75 (Q): H 8.273 8.273 8.745 -0.472 RESID 76 (A): N 129.340 129.340 121.593 7.747 RESID 76 (A): HA 4.166 4.166 3.970 0.196 RESID 76 (A): C 174.920 174.920 174.694 0.226 RESID 76 (A): CA 50.080 50.080 51.379 -1.298 RESID 76 (A): CB 17.880 17.880 17.907 -0.027 RESID 76 (A): H 8.698 8.698 7.499 1.199 RESID 77 (P): HA 4.237 4.237 4.344 -0.107 RESID 77 (P): C 178.170 178.170 176.835 1.335 RESID 77 (P): CA 62.170 62.170 61.840 0.330 RESID 77 (P): CB 31.470 31.470 31.658 -0.188 RESID 78 (D): N 121.040 121.040 120.667 0.373 RESID 78 (D): HA 4.217 4.217 4.270 -0.053 RESID 78 (D): C 176.610 176.610 176.247 0.363 RESID 78 (D): CA 56.500 56.500 56.465 0.035 RESID 78 (D): CB 40.530 40.530 40.980 -0.450 RESID 78 (D): H 8.607 8.607 8.537 0.070 RESID 79 (W): N 114.440 114.440 112.890 1.550 RESID 79 (W): HA 4.492 4.492 4.658 -0.166 RESID 79 (W): C 175.280 175.280 175.525 -0.245 RESID 79 (W): CA 54.630 54.630 55.394 -0.764 RESID 79 (W): CB 29.140 29.140 29.319 -0.179 RESID 79 (W): H 6.768 6.768 7.411 -0.643 RESID 80 (L): N 123.450 123.450 123.980 -0.530 RESID 80 (L): HA 4.761 4.761 4.793 -0.032 RESID 80 (L): C 174.270 174.270 175.438 -1.168 RESID 80 (L): CA 54.850 54.850 53.721 1.129 RESID 80 (L): CB 41.890 41.890 41.665 0.225 RESID 80 (L): H 6.577 6.577 7.037 -0.460 RESID 81 (A): N 130.910 130.910 130.146 0.764 RESID 81 (A): HA 4.667 4.667 4.714 -0.047 RESID 81 (A): C 175.210 175.210 175.365 -0.155 RESID 81 (A): CA 50.310 50.310 50.705 -0.395 RESID 81 (A): CB 23.270 23.270 22.298 0.972 RESID 81 (A): H 9.037 9.037 8.907 0.130 RESID 82 (A): N 119.120 119.120 125.214 -6.094 RESID 82 (A): HA 5.677 5.677 5.334 0.343 RESID 82 (A): C 177.280 177.280 176.188 1.092 RESID 82 (A): CA 51.010 51.010 50.974 0.036 RESID 82 (A): CB 22.240 22.240 21.389 0.851 RESID 82 (A): H 8.159 8.159 8.437 -0.278 RESID 83 (E): N 116.910 116.910 122.290 -5.380 RESID 83 (E): HA 4.938 4.938 4.881 0.057 RESID 83 (E): C 172.560 172.560 174.237 -1.677 RESID 83 (E): CA 53.010 53.010 52.681 0.329 RESID 83 (E): CB 32.470 32.470 32.142 0.328 RESID 83 (E): H 8.614 8.614 8.479 0.135 RESID 84 (P): HA 5.513 5.513 4.480 1.033 RESID 84 (P): C 177.340 177.340 175.703 1.637 RESID 84 (P): CA 62.930 62.930 63.586 -0.656 RESID 84 (P): CB 32.420 32.420 32.277 0.143 N HA C CA CB H RESID 9 (R): -0.822 -0.180 1.607 0.553 -0.204 -0.262 RESID 10 (E): -4.049 0.018 0.803 1.042 0.360 -0.123 RESID 11 (N): -4.532 0.003 0.806 0.161 -0.734 0.079 RESID 12 (L): -1.175 -0.131 2.131 0.435 1.251 0.253 RESID 13 (Y): -6.946 -0.146 0.617 1.653 -1.810 0.068 RESID 14 (F): -1.404 -0.180 -0.076 0.968 0.372 -0.541 RESID 15 (Q): -6.163 -0.184 0.333 1.450 1.349 -0.758 RESID 16 (G): -2.774 ----- -1.402 -1.313 ----- -0.014 RESID 17 (H): -0.204 -0.607 -1.009 -2.091 -0.857 0.079 RESID 18 (M): 4.901 -0.267 1.545 0.159 -1.911 0.445 RESID 19 (A): -4.106 -0.356 0.399 0.672 1.921 -0.411 RESID 20 (A): 1.856 0.401 -0.180 -1.771 1.035 0.104 RESID 21 (P): ----- 0.235 -1.105 -8.573 0.586 ----- RESID 22 (A): 4.367 -0.303 -0.448 1.466 -1.079 0.666 RESID 23 (R): -2.103 0.055 0.195 -0.811 2.326 0.959 RESID 24 (F): 2.179 -0.178 1.601 0.190 -0.398 0.838 RESID 25 (C): -2.271 -0.009 0.082 -3.026 9.038 0.140 RESID 26 (V): 0.770 -0.067 -0.031 0.614 0.139 0.576 RESID 27 (Y): -2.878 -0.365 0.147 1.373 -0.253 -0.653 RESID 28 (Y): 0.683 -0.053 -0.148 0.615 1.437 0.180 RESID 29 (D): -4.057 0.206 1.736 -1.298 -0.954 -0.085 RESID 30 (G): -1.462 ----- 0.557 -0.837 ----- -0.075 RESID 31 (H): -3.213 -0.044 0.892 -0.572 0.379 0.043 RESID 32 (L): 0.990 0.068 0.550 1.042 -1.100 1.030 RESID 33 (P): ----- -0.226 -0.393 -0.203 0.388 ----- RESID 34 (A): -2.606 0.005 0.250 0.176 0.879 -0.033 RESID 35 (T): -8.757 0.157 1.519 -1.200 0.869 -0.688 RESID 36 (R): 2.094 0.131 -0.615 1.123 -1.587 0.420 RESID 37 (V): 0.143 0.011 0.670 0.936 1.604 -0.253 RESID 38 (L): 1.048 -0.452 0.478 1.476 0.340 -0.099 RESID 39 (L): -2.800 0.268 -0.470 -0.423 -0.643 0.301 RESID 40 (M): 3.345 -0.228 0.177 1.183 1.649 -0.479 RESID 41 (Y): 4.165 -0.833 -0.538 0.907 -0.165 0.089 RESID 42 (V): 1.232 -0.062 0.914 0.568 -0.159 0.252 RESID 43 (R): 2.214 -0.468 0.695 1.304 -0.194 0.005 RESID 44 (I): 1.189 -0.292 0.485 1.939 0.107 -0.122 RESID 45 (G): -0.097 ----- 0.951 -0.543 ----- 0.195 RESID 46 (T): -2.903 0.168 -1.322 0.240 0.716 -0.100 RESID 47 (T): -2.183 -0.013 0.509 -0.983 1.038 -0.512 RESID 48 (A): -0.851 0.073 0.297 0.073 2.087 -0.124 RESID 49 (T): -1.899 0.013 0.404 0.118 0.554 0.026 RESID 50 (I): -2.608 0.201 -0.386 0.565 1.714 0.133 RESID 51 (T): -2.088 -0.182 0.991 -0.256 0.205 -0.044 RESID 52 (A): 0.474 -0.183 -0.213 0.304 0.824 -0.016 RESID 53 (R): -3.507 -0.088 1.151 0.475 -0.828 0.099 RESID 54 (G): 1.007 ----- 0.135 0.358 ----- 0.300 RESID 55 (H): -1.544 0.234 -1.172 -1.283 0.818 -0.034 RESID 56 (E): -2.810 -0.072 0.712 0.163 0.861 -0.514 RESID 57 (F): -3.011 0.024 -0.819 -0.205 0.644 -0.014 RESID 58 (E): -1.000 0.358 0.065 0.118 0.022 -0.430 RESID 59 (V): -1.694 0.755 0.761 -0.986 -0.491 -0.092 RESID 60 (E): -6.697 -0.096 0.314 -0.048 0.125 -0.844 RESID 61 (A): 1.117 0.088 -0.329 -1.192 -0.915 -0.565 RESID 62 (K): 5.689 -0.342 1.436 2.960 1.305 1.136 RESID 63 (D): -8.314 -0.382 -0.603 0.158 -2.195 -0.212 RESID 64 (Q): -9.771 -0.072 -0.209 0.034 -0.794 -0.292 RESID 65 (N): 0.432 -0.203 2.950 2.072 -2.599 0.196 RESID 66 (C): -4.740 0.204 0.933 -3.796 11.261 0.797 RESID 67 (K): -5.589 -0.206 2.629 2.398 0.803 -0.260 RESID 68 (V): 1.495 -0.312 -0.121 2.163 -1.913 1.180 RESID 69 (I): 4.866 -0.467 0.111 1.238 0.261 1.021 RESID 70 (L): -1.345 0.266 2.002 -0.765 -2.027 -0.432 RESID 71 (T): -0.461 -0.055 0.322 -1.491 -0.475 -0.107 RESID 72 (N): -1.307 -0.192 1.397 -0.709 -1.566 -0.089 RESID 73 (G): -1.043 ----- 1.187 0.632 ----- 0.040 RESID 74 (K): 0.245 -0.066 -0.845 0.154 -0.168 -0.001 RESID 75 (Q): -2.069 -0.155 1.769 0.523 0.137 -0.472 RESID 76 (A): 7.747 0.196 0.226 -1.298 -0.027 1.199 RESID 77 (P): ----- -0.107 1.335 0.330 -0.188 ----- RESID 78 (D): 0.373 -0.053 0.363 0.035 -0.450 0.070 RESID 79 (W): 1.550 -0.166 -0.245 -0.764 -0.179 -0.643 RESID 80 (L): -0.530 -0.032 -1.168 1.129 0.225 -0.460 RESID 81 (A): 0.764 -0.047 -0.155 -0.395 0.972 0.130 RESID 82 (A): -6.094 0.343 1.092 0.036 0.851 -0.278 RESID 83 (E): -5.380 0.057 -1.677 0.329 0.328 0.135 RESID 84 (P): ----- 1.033 1.637 -0.656 0.143 ----- DATA CS_STAT_INFO N RMS: 3.538 ppm Count: 73 Average Difference: 1.145 +/- 3.371 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 82 Average Difference: 0.007 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 77 Average Difference: -0.403 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 1.521 ppm Count: 77 Average Difference: -0.027 +/- 1.531 ppm DATA CS_STAT_INFO CB RMS: 2.012 ppm Count: 71 Average Difference: -0.353 +/- 1.995 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 73 Average Difference: -0.029 +/- 0.465 ppm