For BMRB entry 18325: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.215 -0.020 RESID 2 (V): C 175.805 175.805 175.329 0.476 RESID 2 (V): CA 62.388 62.388 62.454 -0.066 RESID 2 (V): CB 32.777 32.777 31.917 0.860 RESID 3 (T): N 119.229 119.229 124.845 -5.616 RESID 3 (T): HA 4.259 4.259 4.276 -0.017 RESID 3 (T): C 173.761 173.761 173.372 0.389 RESID 3 (T): CA 61.673 61.673 62.689 -1.016 RESID 3 (T): CB 69.846 69.846 68.869 0.977 RESID 3 (T): H 8.256 8.256 8.205 0.051 RESID 4 (A): N 126.635 126.635 130.605 -3.970 RESID 4 (A): HA 4.154 4.154 4.585 -0.431 RESID 4 (A): C 177.002 177.002 176.711 0.291 RESID 4 (A): CA 52.159 52.159 51.492 0.667 RESID 4 (A): CB 19.512 19.512 18.864 0.648 RESID 4 (A): H 8.367 8.367 8.331 0.036 RESID 5 (A): N 123.621 123.621 126.583 -2.962 RESID 5 (A): HA 4.267 4.267 4.418 -0.151 RESID 5 (A): C 176.288 176.288 176.227 0.061 RESID 5 (A): CA 52.894 52.894 51.973 0.921 RESID 5 (A): CB 19.494 19.494 19.756 -0.262 RESID 5 (A): H 8.374 8.374 8.413 -0.039 RESID 6 (L): N 115.731 115.731 118.322 -2.591 RESID 6 (L): HA 4.648 4.648 4.625 0.023 RESID 6 (L): C 175.007 175.007 175.616 -0.609 RESID 6 (L): CA 54.263 54.263 53.182 1.081 RESID 6 (L): CB 44.224 44.224 43.550 0.674 RESID 6 (L): H 7.478 7.478 7.342 0.136 RESID 7 (T): N 119.383 119.383 121.678 -2.295 RESID 7 (T): HA 4.906 4.906 4.990 -0.084 RESID 7 (T): C 172.657 172.657 173.768 -1.111 RESID 7 (T): CA 61.586 61.586 62.166 -0.580 RESID 7 (T): CB 70.917 70.917 68.984 1.933 RESID 7 (T): H 8.342 8.342 9.084 -0.742 RESID 8 (I): N 124.711 124.711 127.248 -2.537 RESID 8 (I): HA 4.575 4.575 4.678 -0.103 RESID 8 (I): C 172.650 172.650 174.792 -2.142 RESID 8 (I): CA 59.206 59.206 59.820 -0.614 RESID 8 (I): CB 40.150 40.150 40.456 -0.306 RESID 8 (I): H 9.050 9.050 8.933 0.117 RESID 9 (Y): N 128.517 128.517 127.645 0.872 RESID 9 (Y): HA 5.425 5.425 4.638 0.787 RESID 9 (Y): C 176.445 176.445 175.025 1.420 RESID 9 (Y): CA 57.397 57.397 58.502 -1.105 RESID 9 (Y): CB 39.232 39.232 38.642 0.590 RESID 9 (Y): H 9.094 9.094 9.024 0.070 RESID 10 (T): N 112.214 112.214 113.757 -1.543 RESID 10 (T): HA 4.778 4.778 4.670 0.108 RESID 10 (T): C 173.410 173.410 172.773 0.637 RESID 10 (T): CA 59.893 59.893 60.058 -0.165 RESID 10 (T): CB 72.063 72.063 71.819 0.244 RESID 10 (T): H 8.824 8.824 8.235 0.589 RESID 11 (T): N 103.866 103.866 110.082 -6.216 RESID 11 (T): HA 4.585 4.585 4.393 0.192 RESID 11 (T): C 176.335 176.335 174.095 2.240 RESID 11 (T): CA 60.389 60.389 59.987 0.402 RESID 11 (T): CB 72.584 72.584 71.837 0.747 RESID 11 (T): H 6.667 6.667 7.937 -1.270 RESID 12 (S): N 116.991 116.991 114.701 2.290 RESID 12 (S): HA 4.134 4.134 4.484 -0.350 RESID 12 (S): C 174.863 174.863 175.512 -0.649 RESID 12 (S): CA 61.183 61.183 59.527 1.656 RESID 12 (S): CB 62.845 62.845 63.907 -1.062 RESID 12 (S): H 9.561 9.561 9.240 0.321 RESID 13 (W): N 117.675 117.675 122.362 -4.687 RESID 13 (W): HA 4.775 4.775 4.756 0.019 RESID 13 (W): C 175.144 175.144 175.459 -0.315 RESID 13 (W): CA 54.555 54.555 55.264 -0.709 RESID 13 (W): CB 28.292 28.292 26.841 1.451 RESID 13 (W): H 6.996 6.996 7.371 -0.375 RESID 14 (C): N 120.513 120.513 119.400 1.113 RESID 14 (C): HA 4.498 4.498 5.006 -0.508 RESID 14 (C): CA 53.859 53.859 57.294 -3.435 RESID 14 (C): CB 44.419 44.419 30.549 13.870 RESID 14 (C): H 6.755 6.755 7.948 -1.193 RESID 16 (Y): HA 4.377 4.377 4.385 -0.008 RESID 16 (Y): C 177.495 177.495 177.475 0.020 RESID 16 (Y): CA 60.662 60.662 59.038 1.624 RESID 16 (Y): CB 37.852 37.852 36.454 1.398 RESID 17 (C): N 114.160 114.160 115.522 -1.362 RESID 17 (C): HA 3.923 3.923 3.947 -0.024 RESID 17 (C): C 174.680 174.680 176.858 -2.178 RESID 17 (C): CA 65.302 65.302 60.132 5.170 RESID 17 (C): CB 33.986 33.986 26.120 7.865 RESID 17 (C): H 8.495 8.495 8.043 0.452 RESID 18 (L): N 119.295 119.295 122.504 -3.209 RESID 18 (L): HA 4.031 4.031 4.066 -0.035 RESID 18 (L): C 179.001 179.001 178.456 0.545 RESID 18 (L): CA 58.234 58.234 57.680 0.554 RESID 18 (L): CB 41.205 41.205 41.683 -0.478 RESID 18 (L): H 7.311 7.311 7.710 -0.399 RESID 19 (R): N 119.771 119.771 118.986 0.785 RESID 19 (R): HA 3.998 3.998 3.977 0.021 RESID 19 (R): C 178.949 178.949 178.812 0.137 RESID 19 (R): CA 59.597 59.597 58.624 0.973 RESID 19 (R): CB 30.006 30.006 29.161 0.845 RESID 19 (R): H 7.469 7.469 7.492 -0.023 RESID 20 (L): N 120.802 120.802 120.957 -0.155 RESID 20 (L): HA 4.097 4.097 4.068 0.029 RESID 20 (L): C 177.928 177.928 178.046 -0.118 RESID 20 (L): CA 57.757 57.757 57.841 -0.084 RESID 20 (L): CB 40.940 40.940 41.786 -0.846 RESID 20 (L): H 8.150 8.150 7.579 0.571 RESID 21 (K): N 117.910 117.910 118.893 -0.983 RESID 21 (K): HA 3.280 3.280 3.630 -0.350 RESID 21 (K): C 178.851 178.851 178.589 0.262 RESID 21 (K): CA 61.353 61.353 60.008 1.345 RESID 21 (K): CB 31.698 31.698 32.025 -0.327 RESID 21 (K): H 7.854 7.854 8.273 -0.419 RESID 22 (T): N 115.451 115.451 116.078 -0.627 RESID 22 (T): HA 3.889 3.889 4.088 -0.199 RESID 22 (T): C 176.571 176.571 176.283 0.288 RESID 22 (T): CA 66.849 66.849 66.794 0.055 RESID 22 (T): CB 68.793 68.793 68.484 0.309 RESID 22 (T): H 8.125 8.125 8.024 0.101 RESID 23 (A): N 125.218 125.218 124.744 0.474 RESID 23 (A): HA 4.274 4.274 4.092 0.182 RESID 23 (A): C 180.948 180.948 179.848 1.100 RESID 23 (A): CA 55.003 55.003 55.218 -0.215 RESID 23 (A): CB 18.842 18.842 18.128 0.714 RESID 23 (A): H 7.892 7.892 7.772 0.120 RESID 24 (L): N 120.007 120.007 117.326 2.681 RESID 24 (L): HA 4.018 4.018 3.991 0.027 RESID 24 (L): C 179.738 179.738 179.226 0.512 RESID 24 (L): CA 58.807 58.807 57.770 1.037 RESID 24 (L): CB 39.814 39.814 41.622 -1.808 RESID 24 (L): H 8.775 8.775 8.555 0.220 RESID 25 (T): N 118.777 118.777 116.182 2.595 RESID 25 (T): HA 4.175 4.175 4.186 -0.011 RESID 25 (T): C 178.539 178.539 177.111 1.428 RESID 25 (T): CA 67.138 67.138 66.651 0.487 RESID 25 (T): CB 68.679 68.679 68.555 0.124 RESID 25 (T): H 8.636 8.636 7.871 0.765 RESID 26 (A): N 126.122 126.122 123.307 2.815 RESID 26 (A): HA 4.188 4.188 4.233 -0.045 RESID 26 (A): C 178.536 178.536 178.627 -0.091 RESID 26 (A): CA 55.134 55.134 54.181 0.953 RESID 26 (A): CB 17.887 17.887 18.329 -0.442 RESID 26 (A): H 8.357 8.357 8.068 0.289 RESID 27 (N): N 114.755 114.755 115.737 -0.982 RESID 27 (N): HA 4.697 4.697 4.751 -0.054 RESID 27 (N): C 172.751 172.751 174.841 -2.090 RESID 27 (N): CA 53.712 53.712 53.321 0.391 RESID 27 (N): CB 40.648 40.648 39.095 1.553 RESID 27 (N): H 7.456 7.456 7.774 -0.318 RESID 28 (R): N 115.444 115.444 114.991 0.453 RESID 28 (R): HA 3.934 3.934 3.944 -0.010 RESID 28 (R): C 175.075 175.075 174.780 0.295 RESID 28 (R): CA 57.091 57.091 57.203 -0.112 RESID 28 (R): CB 26.393 26.393 27.430 -1.037 RESID 28 (R): H 8.183 8.183 7.721 0.462 RESID 29 (I): N 120.976 120.976 120.091 0.885 RESID 29 (I): HA 4.079 4.079 4.175 -0.096 RESID 29 (I): C 175.050 175.050 174.862 0.188 RESID 29 (I): CA 60.664 60.664 60.830 -0.166 RESID 29 (I): CB 38.695 38.695 38.619 0.076 RESID 29 (I): H 8.004 8.004 8.185 -0.181 RESID 30 (A): N 131.099 131.099 131.094 0.005 RESID 30 (A): HA 4.168 4.168 4.475 -0.307 RESID 30 (A): C 176.360 176.360 175.556 0.804 RESID 30 (A): CA 51.819 51.819 51.281 0.538 RESID 30 (A): CB 19.641 19.641 19.866 -0.224 RESID 30 (A): H 8.329 8.329 8.582 -0.253 RESID 31 (Y): N 114.363 114.363 119.454 -5.091 RESID 31 (Y): HA 5.133 5.133 5.071 0.062 RESID 31 (Y): C 173.470 173.470 173.563 -0.093 RESID 31 (Y): CA 55.522 55.522 54.961 0.561 RESID 31 (Y): CB 41.184 41.184 40.907 0.277 RESID 31 (Y): H 7.509 7.509 7.746 -0.237 RESID 32 (D): N 120.754 120.754 121.925 -1.171 RESID 32 (D): HA 4.926 4.926 4.917 0.009 RESID 32 (D): C 174.611 174.611 175.131 -0.520 RESID 32 (D): CA 52.875 52.875 52.289 0.586 RESID 32 (D): CB 42.843 42.843 43.404 -0.561 RESID 32 (D): H 8.517 8.517 9.022 -0.505 RESID 33 (E): N 124.650 124.650 123.599 1.051 RESID 33 (E): HA 5.205 5.205 5.255 -0.050 RESID 33 (E): C 175.049 175.049 175.797 -0.748 RESID 33 (E): CA 54.489 54.489 54.955 -0.466 RESID 33 (E): CB 32.425 32.425 31.180 1.244 RESID 33 (E): H 8.836 8.836 8.526 0.310 RESID 34 (V): N 128.112 128.112 121.962 6.150 RESID 34 (V): HA 4.062 4.062 4.057 0.005 RESID 34 (V): C 173.620 173.620 176.955 -3.335 RESID 34 (V): CA 61.427 61.427 61.240 0.187 RESID 34 (V): CB 34.690 34.690 32.820 1.870 RESID 34 (V): H 8.615 8.615 8.336 0.279 RESID 35 (D): N 127.319 127.319 123.800 3.519 RESID 35 (D): HA 4.937 4.937 4.506 0.431 RESID 35 (D): C 179.260 179.260 178.047 1.213 RESID 35 (D): CA 61.428 61.428 56.045 5.383 RESID 35 (D): CB 41.858 41.858 40.826 1.032 RESID 35 (D): H 8.458 8.458 8.704 -0.246 RESID 36 (I): N 119.537 119.537 117.839 1.698 RESID 36 (I): HA 4.360 4.360 4.039 0.321 RESID 36 (I): C 176.943 176.943 177.160 -0.217 RESID 36 (I): CA 63.681 63.681 63.821 -0.140 RESID 36 (I): CB 37.637 37.637 37.182 0.455 RESID 36 (I): H 8.833 8.833 7.828 1.005 RESID 37 (E): N 122.074 122.074 119.546 2.528 RESID 37 (E): HA 4.131 4.131 3.874 0.257 RESID 37 (E): C 177.224 177.224 178.002 -0.778 RESID 37 (E): CA 58.503 58.503 58.805 -0.302 RESID 37 (E): CB 29.312 29.312 29.480 -0.168 RESID 37 (E): H 8.815 8.815 8.216 0.599 RESID 38 (H): N 114.611 114.611 116.335 -1.724 RESID 38 (H): HA 4.846 4.846 4.645 0.201 RESID 38 (H): C 174.168 174.168 174.928 -0.760 RESID 38 (H): CA 55.189 55.189 56.973 -1.784 RESID 38 (H): CB 30.936 30.936 31.541 -0.605 RESID 38 (H): H 7.661 7.661 8.054 -0.393 RESID 39 (N): N 117.944 117.944 118.733 -0.789 RESID 39 (N): HA 4.900 4.900 4.875 0.025 RESID 39 (N): C 173.626 173.626 176.107 -2.481 RESID 39 (N): CA 52.634 52.634 52.026 0.607 RESID 39 (N): CB 39.436 39.436 38.779 0.657 RESID 39 (N): H 7.095 7.095 8.298 -1.203 RESID 40 (R): N 126.603 126.603 128.173 -1.570 RESID 40 (R): HA 4.142 4.142 4.123 0.019 RESID 40 (R): C 178.292 178.292 177.308 0.984 RESID 40 (R): CA 59.371 59.371 59.395 -0.024 RESID 40 (R): CB 29.919 29.919 29.735 0.184 RESID 40 (R): H 8.750 8.750 8.471 0.279 RESID 41 (A): N 122.148 122.148 120.731 1.417 RESID 41 (A): HA 4.202 4.202 4.234 -0.032 RESID 41 (A): C 181.236 181.236 179.319 1.917 RESID 41 (A): CA 55.076 55.076 54.463 0.613 RESID 41 (A): CB 17.795 17.795 17.920 -0.125 RESID 41 (A): H 8.460 8.460 8.549 -0.089 RESID 42 (A): N 122.394 122.394 118.872 3.522 RESID 42 (A): HA 4.224 4.224 4.237 -0.013 RESID 42 (A): C 178.949 178.949 178.648 0.301 RESID 42 (A): CA 54.423 54.423 53.843 0.580 RESID 42 (A): CB 19.786 19.786 18.881 0.905 RESID 42 (A): H 7.973 7.973 7.695 0.278 RESID 43 (A): N 120.965 120.965 122.119 -1.154 RESID 43 (A): HA 3.788 3.788 4.208 -0.420 RESID 43 (A): C 179.994 179.994 179.903 0.091 RESID 43 (A): CA 56.189 56.189 55.082 1.107 RESID 43 (A): CB 18.033 18.033 18.342 -0.309 RESID 43 (A): H 8.170 8.170 7.495 0.675 RESID 44 (E): N 117.052 117.052 117.913 -0.861 RESID 44 (E): HA 3.953 3.953 4.121 -0.168 RESID 44 (E): C 179.698 179.698 178.840 0.858 RESID 44 (E): CA 58.934 58.934 58.474 0.460 RESID 44 (E): CB 29.126 29.126 29.251 -0.125 RESID 44 (E): H 8.240 8.240 8.052 0.188 RESID 45 (F): N 122.282 122.282 120.520 1.762 RESID 45 (F): HA 4.232 4.232 4.358 -0.126 RESID 45 (F): C 177.994 177.994 176.907 1.087 RESID 45 (F): CA 61.170 61.170 60.563 0.607 RESID 45 (F): CB 38.225 38.225 39.279 -1.054 RESID 45 (F): H 8.068 8.068 7.533 0.535 RESID 46 (V): N 120.442 120.442 118.262 2.180 RESID 46 (V): HA 2.908 2.908 3.276 -0.367 RESID 46 (V): C 178.852 178.852 178.095 0.757 RESID 46 (V): CA 67.186 67.186 66.153 1.033 RESID 46 (V): CB 31.143 31.143 30.682 0.461 RESID 46 (V): H 8.363 8.363 7.255 1.108 RESID 47 (G): N 105.864 105.864 106.804 -0.940 RESID 47 (G): C 176.759 176.759 176.228 0.531 RESID 47 (G): CA 46.690 46.690 47.408 -0.719 RESID 47 (G): H 8.187 8.187 7.742 0.445 RESID 48 (S): N 118.796 118.796 117.712 1.084 RESID 48 (S): HA 4.201 4.201 4.245 -0.044 RESID 48 (S): C 176.571 176.571 176.901 -0.330 RESID 48 (S): CA 61.440 61.440 61.571 -0.131 RESID 48 (S): CB 62.661 62.661 62.827 -0.166 RESID 48 (S): H 8.045 8.045 7.453 0.592 RESID 49 (V): N 114.967 114.967 116.964 -1.997 RESID 49 (V): HA 4.356 4.356 3.656 0.700 RESID 49 (V): C 175.807 175.807 176.512 -0.705 RESID 49 (V): CA 62.064 62.064 64.485 -2.421 RESID 49 (V): CB 31.110 31.110 30.809 0.301 RESID 49 (V): H 7.040 7.040 7.608 -0.568 RESID 50 (N): N 119.765 119.765 116.568 3.197 RESID 50 (N): HA 5.134 5.134 4.639 0.495 RESID 50 (N): C 176.473 176.473 175.803 0.670 RESID 50 (N): CA 53.454 53.454 53.599 -0.145 RESID 50 (N): CB 40.815 40.815 39.965 0.850 RESID 50 (N): H 7.364 7.364 7.932 -0.568 RESID 51 (G): N 110.407 110.407 106.394 4.013 RESID 51 (G): C 174.967 174.967 174.941 0.026 RESID 51 (G): CA 47.543 47.543 44.891 2.652 RESID 51 (G): H 8.546 8.546 7.824 0.722 RESID 52 (G): N 106.482 106.482 107.697 -1.215 RESID 52 (G): C 174.134 174.134 174.163 -0.029 RESID 52 (G): CA 44.424 44.424 45.083 -0.659 RESID 52 (G): H 8.810 8.810 8.753 0.057 RESID 53 (N): N 119.129 119.129 118.871 0.258 RESID 53 (N): HA 4.738 4.738 5.005 -0.267 RESID 53 (N): C 174.828 174.828 173.572 1.256 RESID 53 (N): CA 52.654 52.654 51.799 0.855 RESID 53 (N): CB 40.237 40.237 40.592 -0.355 RESID 53 (N): H 7.330 7.330 8.179 -0.849 RESID 54 (R): N 125.094 125.094 121.111 3.983 RESID 54 (R): HA 4.134 4.134 4.814 -0.680 RESID 54 (R): C 174.863 174.863 175.421 -0.558 RESID 54 (R): CA 55.132 55.132 55.212 -0.080 RESID 54 (R): CB 27.409 27.409 31.070 -3.661 RESID 54 (R): H 8.826 8.826 8.673 0.153 RESID 55 (T): N 117.920 117.920 119.756 -1.836 RESID 55 (T): HA 4.020 4.020 4.622 -0.602 RESID 55 (T): C 172.459 172.459 175.628 -3.169 RESID 55 (T): CA 63.451 63.451 62.310 1.141 RESID 55 (T): CB 69.158 69.158 70.130 -0.972 RESID 55 (T): H 6.994 6.994 9.174 -2.180 RESID 56 (V): N 117.300 117.300 126.608 -9.308 RESID 56 (V): HA 4.735 4.735 4.058 0.677 RESID 56 (V): CA 56.872 56.872 66.666 -9.794 RESID 56 (V): CB 34.378 34.378 29.003 5.375 RESID 56 (V): H 8.172 8.172 9.125 -0.953 RESID 57 (P): HA 5.350 5.350 4.887 0.463 RESID 57 (P): C 176.879 176.879 175.861 1.018 RESID 57 (P): CA 62.246 62.246 61.378 0.868 RESID 57 (P): CB 34.293 34.293 29.435 4.858 RESID 58 (T): N 120.440 120.440 118.575 1.865 RESID 58 (T): HA 5.042 5.042 4.804 0.238 RESID 58 (T): C 172.321 172.321 173.347 -1.026 RESID 58 (T): CA 63.449 63.449 63.408 0.041 RESID 58 (T): CB 71.892 71.892 70.484 1.408 RESID 58 (T): H 7.948 7.948 8.738 -0.790 RESID 59 (V): N 126.444 126.444 127.201 -0.757 RESID 59 (V): HA 5.095 5.095 5.008 0.087 RESID 59 (V): C 173.176 173.176 173.432 -0.256 RESID 59 (V): CA 60.133 60.133 59.625 0.508 RESID 59 (V): CB 34.117 34.117 34.529 -0.412 RESID 59 (V): H 9.428 9.428 8.768 0.660 RESID 60 (K): N 126.183 126.183 128.769 -2.586 RESID 60 (K): HA 5.379 5.379 5.508 -0.129 RESID 60 (K): C 175.404 175.404 175.588 -0.184 RESID 60 (K): CA 54.611 54.611 54.522 0.089 RESID 60 (K): CB 37.601 37.601 35.722 1.879 RESID 60 (K): H 9.214 9.214 9.090 0.124 RESID 61 (F): N 126.709 126.709 123.398 3.311 RESID 61 (F): HA 4.736 4.736 5.167 -0.431 RESID 61 (F): C 178.102 178.102 177.742 0.360 RESID 61 (F): CA 58.048 58.048 57.201 0.847 RESID 61 (F): CB 41.221 41.221 40.525 0.696 RESID 61 (F): H 9.069 9.069 9.193 -0.124 RESID 62 (A): N 123.358 123.358 123.463 -0.105 RESID 62 (A): HA 4.134 4.134 4.125 0.009 RESID 62 (A): C 177.754 177.754 178.095 -0.341 RESID 62 (A): CA 54.940 54.940 54.437 0.503 RESID 62 (A): CB 19.243 19.243 18.485 0.758 RESID 62 (A): H 9.728 9.728 8.896 0.832 RESID 63 (D): N 113.412 113.412 117.610 -4.198 RESID 63 (D): HA 4.586 4.586 4.560 0.026 RESID 63 (D): C 177.032 177.032 177.666 -0.634 RESID 63 (D): CA 53.141 53.141 54.038 -0.897 RESID 63 (D): CB 40.040 40.040 41.027 -0.987 RESID 63 (D): H 7.675 7.675 8.181 -0.506 RESID 64 (G): N 109.285 109.285 107.123 2.162 RESID 64 (G): C 173.680 173.680 174.527 -0.847 RESID 64 (G): CA 45.328 45.328 45.059 0.268 RESID 64 (G): H 8.361 8.361 8.071 0.290 RESID 65 (S): N 117.733 117.733 117.052 0.681 RESID 65 (S): HA 4.567 4.567 4.615 -0.048 RESID 65 (S): C 173.595 173.595 173.474 0.121 RESID 65 (S): CA 58.964 58.964 58.157 0.807 RESID 65 (S): CB 64.637 64.637 64.123 0.514 RESID 65 (S): H 8.287 8.287 7.893 0.394 RESID 66 (T): N 106.725 106.725 117.254 -10.529 RESID 66 (T): HA 6.250 6.250 5.577 0.673 RESID 66 (T): C 175.730 175.730 174.303 1.427 RESID 66 (T): CA 59.494 59.494 60.636 -1.141 RESID 66 (T): CB 73.049 73.049 70.893 2.156 RESID 66 (T): H 8.221 8.221 8.153 0.068 RESID 67 (L): N 117.517 117.517 126.389 -8.872 RESID 67 (L): HA 4.868 4.868 4.758 0.110 RESID 67 (L): C 176.030 176.030 176.092 -0.062 RESID 67 (L): CA 54.768 54.768 53.929 0.839 RESID 67 (L): CB 47.406 47.406 43.824 3.582 RESID 67 (L): H 8.763 8.763 9.365 -0.602 RESID 68 (T): N 120.988 120.988 121.787 -0.799 RESID 68 (T): HA 4.616 4.616 4.361 0.255 RESID 68 (T): C 173.201 173.201 174.016 -0.815 RESID 68 (T): CA 62.802 62.802 62.752 0.050 RESID 68 (T): CB 69.226 69.226 69.013 0.213 RESID 68 (T): H 9.226 9.226 8.741 0.485 RESID 69 (N): N 122.679 122.679 122.159 0.520 RESID 69 (N): HA 4.290 4.290 4.464 -0.174 RESID 69 (N): CA 54.466 54.466 53.474 0.992 RESID 69 (N): CB 38.731 38.731 37.401 1.330 RESID 69 (N): H 9.097 9.097 8.313 0.784 RESID 70 (P): HA 4.869 4.869 4.807 0.062 RESID 70 (P): C 177.239 177.239 176.482 0.757 RESID 70 (P): CA 63.057 63.057 62.512 0.545 RESID 70 (P): CB 32.153 32.153 33.037 -0.884 RESID 71 (S): N 115.373 115.373 115.282 0.091 RESID 71 (S): HA 4.620 4.620 4.689 -0.069 RESID 71 (S): C 175.966 175.966 175.524 0.442 RESID 71 (S): CA 56.624 56.624 57.293 -0.669 RESID 71 (S): CB 65.562 65.562 64.178 1.384 RESID 71 (S): H 8.932 8.932 8.972 -0.040 RESID 72 (A): N 124.008 124.008 126.224 -2.216 RESID 72 (A): HA 3.763 3.763 4.105 -0.342 RESID 72 (A): C 179.550 179.550 179.387 0.163 RESID 72 (A): CA 55.970 55.970 55.148 0.822 RESID 72 (A): CB 17.873 17.873 18.383 -0.510 RESID 72 (A): H 9.235 9.235 8.745 0.490 RESID 73 (D): N 116.584 116.584 118.118 -1.534 RESID 73 (D): HA 4.330 4.330 4.303 0.027 RESID 73 (D): C 179.219 179.219 178.365 0.854 RESID 73 (D): CA 57.583 57.583 57.699 -0.116 RESID 73 (D): CB 40.300 40.300 40.418 -0.118 RESID 73 (D): H 8.277 8.277 8.817 -0.540 RESID 74 (E): N 122.057 122.057 119.544 2.513 RESID 74 (E): HA 4.015 4.015 4.038 -0.023 RESID 74 (E): C 180.045 180.045 179.127 0.918 RESID 74 (E): CA 59.199 59.199 59.261 -0.062 RESID 74 (E): CB 30.074 30.074 29.619 0.455 RESID 74 (E): H 7.925 7.925 8.402 -0.477 RESID 75 (V): N 120.141 120.141 119.658 0.483 RESID 75 (V): HA 3.681 3.681 3.979 -0.298 RESID 75 (V): C 177.008 177.008 178.138 -1.130 RESID 75 (V): CA 67.172 67.172 66.649 0.523 RESID 75 (V): CB 31.237 31.237 31.081 0.156 RESID 75 (V): H 7.885 7.885 7.930 -0.045 RESID 76 (K): N 118.715 118.715 120.347 -1.632 RESID 76 (K): HA 3.827 3.827 4.047 -0.220 RESID 76 (K): C 178.105 178.105 178.657 -0.552 RESID 76 (K): CA 60.397 60.397 59.873 0.524 RESID 76 (K): CB 32.405 32.405 32.385 0.020 RESID 76 (K): H 8.298 8.298 8.408 -0.110 RESID 77 (A): N 118.993 118.993 121.307 -2.314 RESID 77 (A): HA 4.031 4.031 4.181 -0.150 RESID 77 (A): C 180.450 180.450 180.075 0.375 RESID 77 (A): CA 54.820 54.820 55.024 -0.204 RESID 77 (A): CB 18.200 18.200 18.365 -0.165 RESID 77 (A): H 7.985 7.985 8.038 -0.053 RESID 78 (K): N 119.952 119.952 118.999 0.953 RESID 78 (K): HA 3.975 3.975 4.144 -0.169 RESID 78 (K): C 177.949 177.949 178.715 -0.766 RESID 78 (K): CA 58.079 58.079 58.023 0.056 RESID 78 (K): CB 31.342 31.342 32.191 -0.849 RESID 78 (K): H 7.480 7.480 8.207 -0.727 RESID 79 (L): N 118.729 118.729 121.981 -3.252 RESID 79 (L): HA 4.036 4.036 4.280 -0.244 RESID 79 (L): C 180.234 180.234 178.632 1.602 RESID 79 (L): CA 58.096 58.096 58.442 -0.346 RESID 79 (L): CB 41.776 41.776 41.941 -0.165 RESID 79 (L): H 8.075 8.075 8.509 -0.434 RESID 80 (V): N 118.567 118.567 114.925 3.642 RESID 80 (V): HA 3.733 3.733 4.105 -0.372 RESID 80 (V): C 178.390 178.390 178.693 -0.303 RESID 80 (V): CA 65.895 65.895 65.693 0.202 RESID 80 (V): CB 31.961 31.961 30.887 1.074 RESID 80 (V): H 7.867 7.867 8.099 -0.232 RESID 81 (K): N 121.106 121.106 119.076 2.030 RESID 81 (K): HA 4.092 4.092 4.382 -0.290 RESID 81 (K): C 179.434 179.434 178.061 1.373 RESID 81 (K): CA 58.943 58.943 58.798 0.145 RESID 81 (K): CB 32.497 32.497 32.757 -0.260 RESID 81 (K): H 7.565 7.565 7.370 0.195 RESID 82 (I): N 117.365 117.365 115.571 1.794 RESID 82 (I): HA 3.953 3.953 4.105 -0.152 RESID 82 (I): C 177.482 177.482 177.417 0.065 RESID 82 (I): CA 63.598 63.598 62.660 0.938 RESID 82 (I): CB 38.372 38.372 38.034 0.338 RESID 82 (I): H 8.124 8.124 8.095 0.029 RESID 83 (A): N 123.334 123.334 121.666 1.668 RESID 83 (A): HA 4.279 4.279 4.581 -0.302 RESID 83 (A): C 179.104 179.104 178.388 0.716 RESID 83 (A): CA 53.851 53.851 52.563 1.288 RESID 83 (A): CB 18.769 18.769 19.833 -1.064 RESID 83 (A): H 7.867 7.867 8.594 -0.727 RESID 84 (G): N 105.962 105.962 106.461 -0.499 RESID 84 (G): C 174.779 174.779 173.637 1.142 RESID 84 (G): CA 45.847 45.847 45.553 0.294 RESID 84 (G): H 8.019 8.019 7.965 0.054 RESID 85 (L): N 120.702 120.702 119.611 1.091 RESID 85 (L): HA 4.275 4.275 4.744 -0.469 RESID 85 (L): C 177.609 177.609 175.543 2.066 RESID 85 (L): CA 55.511 55.511 54.373 1.139 RESID 85 (L): CB 42.449 42.449 44.048 -1.599 RESID 85 (L): H 7.727 7.727 7.438 0.289 RESID 86 (E): N 120.386 120.386 119.851 0.535 RESID 86 (E): HA 4.154 4.154 3.966 0.188 RESID 86 (E): C 176.359 176.359 175.097 1.262 RESID 86 (E): CA 56.941 56.941 58.434 -1.493 RESID 86 (E): CB 30.180 30.180 28.532 1.648 RESID 86 (E): H 8.238 8.238 8.987 -0.749 RESID 87 (H): N 119.393 119.393 116.010 3.383 RESID 87 (H): HA 4.590 4.590 4.526 0.064 RESID 87 (H): C 174.000 174.000 174.640 -0.640 RESID 87 (H): CA 56.146 56.146 57.720 -1.574 RESID 87 (H): CB 30.335 30.335 30.873 -0.538 RESID 87 (H): H 8.177 8.177 8.204 -0.027 N HA C CA CB H RESID 3 (T): -5.616 -0.017 0.389 -1.016 0.977 0.051 RESID 4 (A): -3.970 -0.431 0.291 0.667 0.648 0.036 RESID 5 (A): -2.962 -0.151 0.061 0.921 -0.262 -0.039 RESID 6 (L): -2.591 0.023 -0.609 1.081 0.674 0.136 RESID 7 (T): -2.295 -0.084 -1.111 -0.580 1.933 -0.742 RESID 8 (I): -2.537 -0.103 -2.142 -0.614 -0.306 0.117 RESID 9 (Y): 0.872 0.787 1.420 -1.105 0.590 0.070 RESID 10 (T): -1.543 0.108 0.637 -0.165 0.244 0.589 RESID 11 (T): -6.216 0.192 2.240 0.402 0.747 -1.270 RESID 12 (S): 2.290 -0.350 -0.649 1.656 -1.062 0.321 RESID 13 (W): -4.687 0.019 -0.315 -0.709 1.451 -0.375 RESID 14 (C): 1.113 -0.508 ----- -3.435 13.870 -1.193 RESID 16 (Y): ----- -0.008 0.020 1.624 1.398 ----- RESID 17 (C): -1.362 -0.024 -2.178 5.170 7.865 0.452 RESID 18 (L): -3.209 -0.035 0.545 0.554 -0.478 -0.399 RESID 19 (R): 0.785 0.021 0.137 0.973 0.845 -0.023 RESID 20 (L): -0.155 0.029 -0.118 -0.084 -0.846 0.571 RESID 21 (K): -0.983 -0.350 0.262 1.345 -0.327 -0.419 RESID 22 (T): -0.627 -0.199 0.288 0.055 0.309 0.101 RESID 23 (A): 0.474 0.182 1.100 -0.215 0.714 0.120 RESID 24 (L): 2.681 0.027 0.512 1.037 -1.808 0.220 RESID 25 (T): 2.595 -0.011 1.428 0.487 0.124 0.765 RESID 26 (A): 2.815 -0.045 -0.091 0.953 -0.442 0.289 RESID 27 (N): -0.982 -0.054 -2.090 0.391 1.553 -0.318 RESID 28 (R): 0.453 -0.010 0.295 -0.112 -1.037 0.462 RESID 29 (I): 0.885 -0.096 0.188 -0.166 0.076 -0.181 RESID 30 (A): 0.005 -0.307 0.804 0.538 -0.224 -0.253 RESID 31 (Y): -5.091 0.062 -0.093 0.561 0.277 -0.237 RESID 32 (D): -1.171 0.009 -0.520 0.586 -0.561 -0.505 RESID 33 (E): 1.051 -0.050 -0.748 -0.466 1.244 0.310 RESID 34 (V): 6.150 0.005 -3.335 0.187 1.870 0.279 RESID 35 (D): 3.519 0.431 1.213 5.383 1.032 -0.246 RESID 36 (I): 1.698 0.321 -0.217 -0.140 0.455 1.005 RESID 37 (E): 2.528 0.257 -0.778 -0.302 -0.168 0.599 RESID 38 (H): -1.724 0.201 -0.760 -1.784 -0.605 -0.393 RESID 39 (N): -0.789 0.025 -2.481 0.607 0.657 -1.203 RESID 40 (R): -1.570 0.019 0.984 -0.024 0.184 0.279 RESID 41 (A): 1.417 -0.032 1.917 0.613 -0.125 -0.089 RESID 42 (A): 3.522 -0.013 0.301 0.580 0.905 0.278 RESID 43 (A): -1.154 -0.420 0.091 1.107 -0.309 0.675 RESID 44 (E): -0.861 -0.168 0.858 0.460 -0.125 0.188 RESID 45 (F): 1.762 -0.126 1.087 0.607 -1.054 0.535 RESID 46 (V): 2.180 -0.367 0.757 1.033 0.461 1.108 RESID 47 (G): -0.940 ----- 0.531 -0.719 ----- 0.445 RESID 48 (S): 1.084 -0.044 -0.330 -0.131 -0.166 0.592 RESID 49 (V): -1.997 0.700 -0.705 -2.421 0.301 -0.568 RESID 50 (N): 3.197 0.495 0.670 -0.145 0.850 -0.568 RESID 51 (G): 4.013 ----- 0.026 2.652 ----- 0.722 RESID 52 (G): -1.215 ----- -0.029 -0.659 ----- 0.057 RESID 53 (N): 0.258 -0.267 1.256 0.855 -0.355 -0.849 RESID 54 (R): 3.983 -0.680 -0.558 -0.080 -3.661 0.153 RESID 55 (T): -1.836 -0.602 -3.169 1.141 -0.972 -2.180 RESID 56 (V): -9.308 0.677 ----- -9.794 5.375 -0.953 RESID 57 (P): ----- 0.463 1.018 0.868 4.858 ----- RESID 58 (T): 1.865 0.238 -1.026 0.041 1.408 -0.790 RESID 59 (V): -0.757 0.087 -0.256 0.508 -0.412 0.660 RESID 60 (K): -2.586 -0.129 -0.184 0.089 1.879 0.124 RESID 61 (F): 3.311 -0.431 0.360 0.847 0.696 -0.124 RESID 62 (A): -0.105 0.009 -0.341 0.503 0.758 0.832 RESID 63 (D): -4.198 0.026 -0.634 -0.897 -0.987 -0.506 RESID 64 (G): 2.162 ----- -0.847 0.268 ----- 0.290 RESID 65 (S): 0.681 -0.048 0.121 0.807 0.514 0.394 RESID 66 (T): -10.529 0.673 1.427 -1.141 2.156 0.068 RESID 67 (L): -8.872 0.110 -0.062 0.839 3.582 -0.602 RESID 68 (T): -0.799 0.255 -0.815 0.050 0.213 0.485 RESID 69 (N): 0.520 -0.174 ----- 0.992 1.330 0.784 RESID 70 (P): ----- 0.062 0.757 0.545 -0.884 ----- RESID 71 (S): 0.091 -0.069 0.442 -0.669 1.384 -0.040 RESID 72 (A): -2.216 -0.342 0.163 0.822 -0.510 0.490 RESID 73 (D): -1.534 0.027 0.854 -0.116 -0.118 -0.540 RESID 74 (E): 2.513 -0.023 0.918 -0.062 0.455 -0.477 RESID 75 (V): 0.483 -0.298 -1.130 0.523 0.156 -0.045 RESID 76 (K): -1.632 -0.220 -0.552 0.524 0.020 -0.110 RESID 77 (A): -2.314 -0.150 0.375 -0.204 -0.165 -0.053 RESID 78 (K): 0.953 -0.169 -0.766 0.056 -0.849 -0.727 RESID 79 (L): -3.252 -0.244 1.602 -0.346 -0.165 -0.434 RESID 80 (V): 3.642 -0.372 -0.303 0.202 1.074 -0.232 RESID 81 (K): 2.030 -0.290 1.373 0.145 -0.260 0.195 RESID 82 (I): 1.794 -0.152 0.065 0.938 0.338 0.029 RESID 83 (A): 1.668 -0.302 0.716 1.288 -1.064 -0.727 RESID 84 (G): -0.499 ----- 1.142 0.294 ----- 0.054 RESID 85 (L): 1.091 -0.469 2.066 1.139 -1.599 0.289 RESID 86 (E): 0.535 0.188 1.262 -1.493 1.648 -0.749 RESID 87 (H): 3.383 0.064 -0.640 -1.574 -0.538 -0.027 DATA CS_STAT_INFO N RMS: 3.034 ppm Count: 81 Average Difference: 0.353 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 90 Average Difference: 0.000 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 82 Average Difference: -0.059 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.617 ppm Count: 85 Average Difference: -0.177 +/- 1.617 ppm DATA CS_STAT_INFO CB RMS: 2.217 ppm Count: 80 Average Difference: -0.606 +/- 2.146 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 81 Average Difference: 0.037 +/- 0.572 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.145 0.050 RESID 2 (V): C 175.805 175.805 175.463 0.342 RESID 2 (V): CA 62.388 62.388 63.860 -1.472 RESID 2 (V): CB 32.777 32.777 31.558 1.219 RESID 3 (T): N 119.229 119.229 114.412 4.817 RESID 3 (T): HA 4.259 4.259 4.116 0.143 RESID 3 (T): C 173.761 173.761 173.755 0.006 RESID 3 (T): CA 61.673 61.673 62.144 -0.471 RESID 3 (T): CB 69.846 69.846 68.192 1.654 RESID 3 (T): H 8.256 8.256 7.877 0.379 RESID 4 (A): N 126.635 126.635 122.831 3.804 RESID 4 (A): HA 4.154 4.154 4.366 -0.212 RESID 4 (A): C 177.002 177.002 177.061 -0.059 RESID 4 (A): CA 52.159 52.159 51.740 0.419 RESID 4 (A): CB 19.512 19.512 18.429 1.083 RESID 4 (A): H 8.367 8.367 7.964 0.403 RESID 5 (A): N 123.621 123.621 126.222 -2.601 RESID 5 (A): HA 4.267 4.267 4.376 -0.109 RESID 5 (A): C 176.288 176.288 175.934 0.354 RESID 5 (A): CA 52.894 52.894 52.135 0.759 RESID 5 (A): CB 19.494 19.494 19.959 -0.465 RESID 5 (A): H 8.374 8.374 8.142 0.232 RESID 6 (L): N 115.731 115.731 118.465 -2.734 RESID 6 (L): HA 4.648 4.648 4.849 -0.201 RESID 6 (L): C 175.007 175.007 174.536 0.471 RESID 6 (L): CA 54.263 54.263 54.186 0.077 RESID 6 (L): CB 44.224 44.224 46.059 -1.835 RESID 6 (L): H 7.478 7.478 7.339 0.139 RESID 7 (T): N 119.383 119.383 122.891 -3.508 RESID 7 (T): HA 4.906 4.906 5.119 -0.213 RESID 7 (T): C 172.657 172.657 173.268 -0.611 RESID 7 (T): CA 61.586 61.586 61.958 -0.372 RESID 7 (T): CB 70.917 70.917 70.093 0.825 RESID 7 (T): H 8.342 8.342 9.058 -0.716 RESID 8 (I): N 124.711 124.711 126.115 -1.404 RESID 8 (I): HA 4.575 4.575 4.502 0.073 RESID 8 (I): C 172.650 172.650 174.343 -1.693 RESID 8 (I): CA 59.206 59.206 59.945 -0.739 RESID 8 (I): CB 40.150 40.150 40.764 -0.614 RESID 8 (I): H 9.050 9.050 9.116 -0.066 RESID 9 (Y): N 128.517 128.517 127.492 1.025 RESID 9 (Y): HA 5.425 5.425 4.673 0.752 RESID 9 (Y): C 176.445 176.445 175.176 1.269 RESID 9 (Y): CA 57.397 57.397 58.490 -1.093 RESID 9 (Y): CB 39.232 39.232 38.841 0.391 RESID 9 (Y): H 9.094 9.094 8.903 0.191 RESID 10 (T): N 112.214 112.214 113.547 -1.333 RESID 10 (T): HA 4.778 4.778 4.666 0.112 RESID 10 (T): C 173.410 173.410 173.152 0.258 RESID 10 (T): CA 59.893 59.893 60.158 -0.265 RESID 10 (T): CB 72.063 72.063 71.884 0.179 RESID 10 (T): H 8.824 8.824 8.092 0.732 RESID 11 (T): N 103.866 103.866 115.379 -11.513 RESID 11 (T): HA 4.585 4.585 4.588 -0.003 RESID 11 (T): C 176.335 176.335 174.097 2.238 RESID 11 (T): CA 60.389 60.389 60.747 -0.358 RESID 11 (T): CB 72.584 72.584 71.596 0.988 RESID 11 (T): H 6.667 6.667 8.254 -1.587 RESID 12 (S): N 116.991 116.991 120.447 -3.456 RESID 12 (S): HA 4.134 4.134 4.209 -0.075 RESID 12 (S): C 174.863 174.863 174.898 -0.035 RESID 12 (S): CA 61.183 61.183 62.288 -1.105 RESID 12 (S): CB 62.845 62.845 63.429 -0.584 RESID 12 (S): H 9.561 9.561 9.497 0.064 RESID 13 (W): N 117.675 117.675 119.164 -1.489 RESID 13 (W): HA 4.775 4.775 4.832 -0.057 RESID 13 (W): C 175.144 175.144 175.214 -0.070 RESID 13 (W): CA 54.555 54.555 55.589 -1.034 RESID 13 (W): CB 28.292 28.292 28.691 -0.399 RESID 13 (W): H 6.996 6.996 7.342 -0.346 RESID 14 (C): N 120.513 120.513 124.052 -3.539 RESID 14 (C): HA 4.498 4.498 4.639 -0.141 RESID 14 (C): CA 53.859 53.859 58.174 -4.315 RESID 14 (C): CB 44.419 44.419 29.352 15.067 RESID 14 (C): H 6.755 6.755 8.085 -1.330 RESID 16 (Y): HA 4.377 4.377 4.303 0.074 RESID 16 (Y): C 177.495 177.495 177.109 0.386 RESID 16 (Y): CA 60.662 60.662 59.795 0.867 RESID 16 (Y): CB 37.852 37.852 38.790 -0.938 RESID 17 (C): N 114.160 114.160 116.593 -2.433 RESID 17 (C): HA 3.923 3.923 3.993 -0.070 RESID 17 (C): C 174.680 174.680 176.646 -1.966 RESID 17 (C): CA 65.302 65.302 60.438 4.864 RESID 17 (C): CB 33.986 33.986 26.112 7.874 RESID 17 (C): H 8.495 8.495 7.930 0.565 RESID 18 (L): N 119.295 119.295 122.471 -3.176 RESID 18 (L): HA 4.031 4.031 3.909 0.122 RESID 18 (L): C 179.001 179.001 179.066 -0.065 RESID 18 (L): CA 58.234 58.234 57.759 0.475 RESID 18 (L): CB 41.205 41.205 41.112 0.093 RESID 18 (L): H 7.311 7.311 7.545 -0.234 RESID 19 (R): N 119.771 119.771 119.450 0.321 RESID 19 (R): HA 3.998 3.998 4.001 -0.003 RESID 19 (R): C 178.949 178.949 178.417 0.532 RESID 19 (R): CA 59.597 59.597 58.561 1.036 RESID 19 (R): CB 30.006 30.006 29.285 0.721 RESID 19 (R): H 7.469 7.469 7.592 -0.123 RESID 20 (L): N 120.802 120.802 119.547 1.255 RESID 20 (L): HA 4.097 4.097 4.068 0.029 RESID 20 (L): C 177.928 177.928 178.050 -0.122 RESID 20 (L): CA 57.757 57.757 57.531 0.226 RESID 20 (L): CB 40.940 40.940 41.749 -0.810 RESID 20 (L): H 8.150 8.150 7.333 0.817 RESID 21 (K): N 117.910 117.910 119.443 -1.533 RESID 21 (K): HA 3.280 3.280 3.666 -0.386 RESID 21 (K): C 178.851 178.851 178.881 -0.030 RESID 21 (K): CA 61.353 61.353 59.974 1.379 RESID 21 (K): CB 31.698 31.698 32.216 -0.518 RESID 21 (K): H 7.854 7.854 8.438 -0.584 RESID 22 (T): N 115.451 115.451 114.014 1.437 RESID 22 (T): HA 3.889 3.889 4.144 -0.255 RESID 22 (T): C 176.571 176.571 175.785 0.786 RESID 22 (T): CA 66.849 66.849 65.726 1.123 RESID 22 (T): CB 68.793 68.793 68.585 0.208 RESID 22 (T): H 8.125 8.125 8.210 -0.085 RESID 23 (A): N 125.218 125.218 124.669 0.549 RESID 23 (A): HA 4.274 4.274 4.127 0.147 RESID 23 (A): C 180.948 180.948 179.641 1.307 RESID 23 (A): CA 55.003 55.003 55.152 -0.149 RESID 23 (A): CB 18.842 18.842 18.078 0.764 RESID 23 (A): H 7.892 7.892 7.446 0.446 RESID 24 (L): N 120.007 120.007 118.120 1.887 RESID 24 (L): HA 4.018 4.018 3.970 0.048 RESID 24 (L): C 179.738 179.738 179.214 0.524 RESID 24 (L): CA 58.807 58.807 57.837 0.970 RESID 24 (L): CB 39.814 39.814 41.615 -1.801 RESID 24 (L): H 8.775 8.775 8.319 0.456 RESID 25 (T): N 118.777 118.777 115.839 2.938 RESID 25 (T): HA 4.175 4.175 4.087 0.088 RESID 25 (T): C 178.539 178.539 176.506 2.033 RESID 25 (T): CA 67.138 67.138 66.630 0.508 RESID 25 (T): CB 68.679 68.679 68.899 -0.220 RESID 25 (T): H 8.636 8.636 7.959 0.677 RESID 26 (A): N 126.122 126.122 122.708 3.414 RESID 26 (A): HA 4.188 4.188 4.107 0.081 RESID 26 (A): C 178.536 178.536 178.700 -0.164 RESID 26 (A): CA 55.134 55.134 54.544 0.590 RESID 26 (A): CB 17.887 17.887 18.369 -0.482 RESID 26 (A): H 8.357 8.357 8.189 0.168 RESID 27 (N): N 114.755 114.755 114.168 0.587 RESID 27 (N): HA 4.697 4.697 4.588 0.109 RESID 27 (N): C 172.751 172.751 174.802 -2.051 RESID 27 (N): CA 53.712 53.712 53.473 0.239 RESID 27 (N): CB 40.648 40.648 38.971 1.677 RESID 27 (N): H 7.456 7.456 7.927 -0.471 RESID 28 (R): N 115.444 115.444 114.563 0.881 RESID 28 (R): HA 3.934 3.934 4.011 -0.077 RESID 28 (R): C 175.075 175.075 175.084 -0.009 RESID 28 (R): CA 57.091 57.091 56.515 0.576 RESID 28 (R): CB 26.393 26.393 26.839 -0.446 RESID 28 (R): H 8.183 8.183 7.822 0.361 RESID 29 (I): N 120.976 120.976 120.417 0.559 RESID 29 (I): HA 4.079 4.079 4.118 -0.039 RESID 29 (I): C 175.050 175.050 175.181 -0.131 RESID 29 (I): CA 60.664 60.664 61.102 -0.438 RESID 29 (I): CB 38.695 38.695 38.145 0.550 RESID 29 (I): H 8.004 8.004 8.441 -0.437 RESID 30 (A): N 131.099 131.099 131.709 -0.610 RESID 30 (A): HA 4.168 4.168 4.393 -0.225 RESID 30 (A): C 176.360 176.360 175.611 0.749 RESID 30 (A): CA 51.819 51.819 51.628 0.191 RESID 30 (A): CB 19.641 19.641 19.393 0.248 RESID 30 (A): H 8.329 8.329 8.557 -0.228 RESID 31 (Y): N 114.363 114.363 120.335 -5.972 RESID 31 (Y): HA 5.133 5.133 5.501 -0.368 RESID 31 (Y): C 173.470 173.470 174.022 -0.552 RESID 31 (Y): CA 55.522 55.522 54.738 0.784 RESID 31 (Y): CB 41.184 41.184 41.276 -0.092 RESID 31 (Y): H 7.509 7.509 7.627 -0.118 RESID 32 (D): N 120.754 120.754 120.038 0.716 RESID 32 (D): HA 4.926 4.926 4.863 0.063 RESID 32 (D): C 174.611 174.611 175.073 -0.462 RESID 32 (D): CA 52.875 52.875 52.959 -0.084 RESID 32 (D): CB 42.843 42.843 43.642 -0.800 RESID 32 (D): H 8.517 8.517 8.884 -0.367 RESID 33 (E): N 124.650 124.650 120.354 4.296 RESID 33 (E): HA 5.205 5.205 5.386 -0.181 RESID 33 (E): C 175.049 175.049 176.079 -1.030 RESID 33 (E): CA 54.489 54.489 54.440 0.049 RESID 33 (E): CB 32.425 32.425 31.418 1.007 RESID 33 (E): H 8.836 8.836 8.530 0.306 RESID 34 (V): N 128.112 128.112 123.672 4.440 RESID 34 (V): HA 4.062 4.062 4.105 -0.043 RESID 34 (V): C 173.620 173.620 176.077 -2.457 RESID 34 (V): CA 61.427 61.427 61.427 -0.000 RESID 34 (V): CB 34.690 34.690 32.836 1.854 RESID 34 (V): H 8.615 8.615 8.160 0.455 RESID 35 (D): N 127.319 127.319 124.976 2.343 RESID 35 (D): HA 4.937 4.937 4.423 0.514 RESID 35 (D): C 179.260 179.260 178.140 1.120 RESID 35 (D): CA 61.428 61.428 56.597 4.831 RESID 35 (D): CB 41.858 41.858 40.340 1.518 RESID 35 (D): H 8.458 8.458 8.845 -0.387 RESID 36 (I): N 119.537 119.537 114.447 5.090 RESID 36 (I): HA 4.360 4.360 4.045 0.315 RESID 36 (I): C 176.943 176.943 177.708 -0.765 RESID 36 (I): CA 63.681 63.681 63.801 -0.120 RESID 36 (I): CB 37.637 37.637 37.546 0.091 RESID 36 (I): H 8.833 8.833 7.258 1.575 RESID 37 (E): N 122.074 122.074 120.301 1.773 RESID 37 (E): HA 4.131 4.131 4.060 0.071 RESID 37 (E): C 177.224 177.224 177.419 -0.195 RESID 37 (E): CA 58.503 58.503 58.638 -0.135 RESID 37 (E): CB 29.312 29.312 28.983 0.329 RESID 37 (E): H 8.815 8.815 8.626 0.189 RESID 38 (H): N 114.611 114.611 116.007 -1.396 RESID 38 (H): HA 4.846 4.846 4.817 0.029 RESID 38 (H): C 174.168 174.168 173.783 0.385 RESID 38 (H): CA 55.189 55.189 55.529 -0.340 RESID 38 (H): CB 30.936 30.936 30.487 0.449 RESID 38 (H): H 7.661 7.661 8.290 -0.629 RESID 39 (N): N 117.944 117.944 118.870 -0.926 RESID 39 (N): HA 4.900 4.900 4.986 -0.086 RESID 39 (N): C 173.626 173.626 175.336 -1.710 RESID 39 (N): CA 52.634 52.634 52.684 -0.051 RESID 39 (N): CB 39.436 39.436 39.240 0.196 RESID 39 (N): H 7.095 7.095 7.630 -0.535 RESID 40 (R): N 126.603 126.603 126.215 0.388 RESID 40 (R): HA 4.142 4.142 4.199 -0.057 RESID 40 (R): C 178.292 178.292 177.216 1.076 RESID 40 (R): CA 59.371 59.371 59.147 0.224 RESID 40 (R): CB 29.919 29.919 29.784 0.135 RESID 40 (R): H 8.750 8.750 8.821 -0.071 RESID 41 (A): N 122.148 122.148 121.803 0.345 RESID 41 (A): HA 4.202 4.202 4.190 0.012 RESID 41 (A): C 181.236 181.236 179.408 1.828 RESID 41 (A): CA 55.076 55.076 54.821 0.255 RESID 41 (A): CB 17.795 17.795 18.178 -0.383 RESID 41 (A): H 8.460 8.460 8.517 -0.057 RESID 42 (A): N 122.394 122.394 119.576 2.818 RESID 42 (A): HA 4.224 4.224 4.231 -0.007 RESID 42 (A): C 178.949 178.949 178.935 0.014 RESID 42 (A): CA 54.423 54.423 54.048 0.375 RESID 42 (A): CB 19.786 19.786 18.935 0.851 RESID 42 (A): H 7.973 7.973 7.573 0.400 RESID 43 (A): N 120.965 120.965 122.723 -1.758 RESID 43 (A): HA 3.788 3.788 3.919 -0.131 RESID 43 (A): C 179.994 179.994 179.408 0.586 RESID 43 (A): CA 56.189 56.189 55.270 0.919 RESID 43 (A): CB 18.033 18.033 18.478 -0.445 RESID 43 (A): H 8.170 8.170 7.795 0.375 RESID 44 (E): N 117.052 117.052 118.190 -1.138 RESID 44 (E): HA 3.953 3.953 4.042 -0.089 RESID 44 (E): C 179.698 179.698 178.950 0.748 RESID 44 (E): CA 58.934 58.934 58.690 0.244 RESID 44 (E): CB 29.126 29.126 29.577 -0.451 RESID 44 (E): H 8.240 8.240 8.512 -0.272 RESID 45 (F): N 122.282 122.282 121.059 1.223 RESID 45 (F): HA 4.232 4.232 4.194 0.038 RESID 45 (F): C 177.994 177.994 176.722 1.272 RESID 45 (F): CA 61.170 61.170 60.811 0.359 RESID 45 (F): CB 38.225 38.225 39.142 -0.917 RESID 45 (F): H 8.068 8.068 7.425 0.643 RESID 46 (V): N 120.442 120.442 119.102 1.340 RESID 46 (V): HA 2.908 2.908 3.104 -0.196 RESID 46 (V): C 178.852 178.852 178.001 0.851 RESID 46 (V): CA 67.186 67.186 66.924 0.262 RESID 46 (V): CB 31.143 31.143 31.031 0.112 RESID 46 (V): H 8.363 8.363 8.085 0.278 RESID 47 (G): N 105.864 105.864 104.732 1.132 RESID 47 (G): C 176.759 176.759 176.097 0.662 RESID 47 (G): CA 46.690 46.690 47.110 -0.420 RESID 47 (G): H 8.187 8.187 7.714 0.473 RESID 48 (S): N 118.796 118.796 115.862 2.934 RESID 48 (S): HA 4.201 4.201 4.265 -0.064 RESID 48 (S): C 176.571 176.571 175.833 0.738 RESID 48 (S): CA 61.440 61.440 61.009 0.431 RESID 48 (S): CB 62.661 62.661 63.169 -0.508 RESID 48 (S): H 8.045 8.045 7.504 0.541 RESID 49 (V): N 114.967 114.967 115.329 -0.362 RESID 49 (V): HA 4.356 4.356 3.990 0.366 RESID 49 (V): C 175.807 175.807 176.349 -0.542 RESID 49 (V): CA 62.064 62.064 63.032 -0.969 RESID 49 (V): CB 31.110 31.110 31.617 -0.507 RESID 49 (V): H 7.040 7.040 7.156 -0.116 RESID 50 (N): N 119.765 119.765 118.408 1.357 RESID 50 (N): HA 5.134 5.134 4.642 0.492 RESID 50 (N): C 176.473 176.473 175.798 0.675 RESID 50 (N): CA 53.454 53.454 54.122 -0.668 RESID 50 (N): CB 40.815 40.815 40.753 0.062 RESID 50 (N): H 7.364 7.364 7.415 -0.051 RESID 51 (G): N 110.407 110.407 107.004 3.403 RESID 51 (G): C 174.967 174.967 173.584 1.383 RESID 51 (G): CA 47.543 47.543 44.493 3.050 RESID 51 (G): H 8.546 8.546 8.055 0.491 RESID 52 (G): N 106.482 106.482 109.261 -2.779 RESID 52 (G): C 174.134 174.134 174.356 -0.222 RESID 52 (G): CA 44.424 44.424 45.207 -0.783 RESID 52 (G): H 8.810 8.810 8.431 0.379 RESID 53 (N): N 119.129 119.129 118.560 0.569 RESID 53 (N): HA 4.738 4.738 4.728 0.010 RESID 53 (N): C 174.828 174.828 174.230 0.598 RESID 53 (N): CA 52.654 52.654 51.816 0.838 RESID 53 (N): CB 40.237 40.237 39.268 0.969 RESID 53 (N): H 7.330 7.330 7.872 -0.542 RESID 54 (R): N 125.094 125.094 128.045 -2.951 RESID 54 (R): HA 4.134 4.134 4.293 -0.159 RESID 54 (R): C 174.863 174.863 175.494 -0.631 RESID 54 (R): CA 55.132 55.132 56.593 -1.461 RESID 54 (R): CB 27.409 27.409 30.218 -2.809 RESID 54 (R): H 8.826 8.826 8.614 0.212 RESID 55 (T): N 117.920 117.920 122.224 -4.304 RESID 55 (T): HA 4.020 4.020 4.590 -0.570 RESID 55 (T): C 172.459 172.459 174.986 -2.527 RESID 55 (T): CA 63.451 63.451 61.700 1.750 RESID 55 (T): CB 69.158 69.158 70.672 -1.514 RESID 55 (T): H 6.994 6.994 9.079 -2.085 RESID 56 (V): N 117.300 117.300 125.887 -8.587 RESID 56 (V): HA 4.735 4.735 4.051 0.684 RESID 56 (V): CA 56.872 56.872 66.592 -9.720 RESID 56 (V): CB 34.378 34.378 30.554 3.824 RESID 56 (V): H 8.172 8.172 8.853 -0.681 RESID 57 (P): HA 5.350 5.350 4.955 0.395 RESID 57 (P): C 176.879 176.879 175.977 0.902 RESID 57 (P): CA 62.246 62.246 62.144 0.102 RESID 57 (P): CB 34.293 34.293 29.460 4.833 RESID 58 (T): N 120.440 120.440 119.146 1.294 RESID 58 (T): HA 5.042 5.042 4.863 0.179 RESID 58 (T): C 172.321 172.321 173.422 -1.101 RESID 58 (T): CA 63.449 63.449 62.903 0.546 RESID 58 (T): CB 71.892 71.892 70.390 1.502 RESID 58 (T): H 7.948 7.948 8.870 -0.922 RESID 59 (V): N 126.444 126.444 127.450 -1.006 RESID 59 (V): HA 5.095 5.095 4.813 0.282 RESID 59 (V): C 173.176 173.176 173.514 -0.338 RESID 59 (V): CA 60.133 60.133 59.671 0.462 RESID 59 (V): CB 34.117 34.117 34.627 -0.510 RESID 59 (V): H 9.428 9.428 8.924 0.504 RESID 60 (K): N 126.183 126.183 129.290 -3.107 RESID 60 (K): HA 5.379 5.379 5.242 0.137 RESID 60 (K): C 175.404 175.404 175.360 0.044 RESID 60 (K): CA 54.611 54.611 54.421 0.190 RESID 60 (K): CB 37.601 37.601 35.053 2.548 RESID 60 (K): H 9.214 9.214 9.106 0.108 RESID 61 (F): N 126.709 126.709 124.111 2.598 RESID 61 (F): HA 4.736 4.736 4.856 -0.120 RESID 61 (F): C 178.102 178.102 177.480 0.622 RESID 61 (F): CA 58.048 58.048 57.951 0.097 RESID 61 (F): CB 41.221 41.221 40.413 0.808 RESID 61 (F): H 9.069 9.069 9.499 -0.430 RESID 62 (A): N 123.358 123.358 124.812 -1.454 RESID 62 (A): HA 4.134 4.134 3.979 0.155 RESID 62 (A): C 177.754 177.754 177.529 0.225 RESID 62 (A): CA 54.940 54.940 55.298 -0.358 RESID 62 (A): CB 19.243 19.243 18.386 0.857 RESID 62 (A): H 9.728 9.728 8.554 1.174 RESID 63 (D): N 113.412 113.412 114.909 -1.497 RESID 63 (D): HA 4.586 4.586 4.586 -0.000 RESID 63 (D): C 177.032 177.032 177.338 -0.306 RESID 63 (D): CA 53.141 53.141 53.700 -0.560 RESID 63 (D): CB 40.040 40.040 40.661 -0.621 RESID 63 (D): H 7.675 7.675 7.882 -0.207 RESID 64 (G): N 109.285 109.285 108.712 0.573 RESID 64 (G): C 173.680 173.680 174.381 -0.701 RESID 64 (G): CA 45.328 45.328 44.800 0.528 RESID 64 (G): H 8.361 8.361 8.197 0.164 RESID 65 (S): N 117.733 117.733 119.154 -1.421 RESID 65 (S): HA 4.567 4.567 4.557 0.010 RESID 65 (S): C 173.595 173.595 173.830 -0.235 RESID 65 (S): CA 58.964 58.964 59.552 -0.588 RESID 65 (S): CB 64.637 64.637 63.683 0.954 RESID 65 (S): H 8.287 8.287 8.095 0.192 RESID 66 (T): N 106.725 106.725 117.164 -10.439 RESID 66 (T): HA 6.250 6.250 5.644 0.606 RESID 66 (T): C 175.730 175.730 174.157 1.573 RESID 66 (T): CA 59.494 59.494 60.106 -0.612 RESID 66 (T): CB 73.049 73.049 71.126 1.923 RESID 66 (T): H 8.221 8.221 8.420 -0.199 RESID 67 (L): N 117.517 117.517 126.128 -8.611 RESID 67 (L): HA 4.868 4.868 4.793 0.075 RESID 67 (L): C 176.030 176.030 175.954 0.076 RESID 67 (L): CA 54.768 54.768 54.170 0.598 RESID 67 (L): CB 47.406 47.406 45.205 2.201 RESID 67 (L): H 8.763 8.763 9.265 -0.502 RESID 68 (T): N 120.988 120.988 122.574 -1.586 RESID 68 (T): HA 4.616 4.616 4.412 0.204 RESID 68 (T): C 173.201 173.201 173.721 -0.520 RESID 68 (T): CA 62.802 62.802 62.748 0.054 RESID 68 (T): CB 69.226 69.226 68.970 0.256 RESID 68 (T): H 9.226 9.226 8.715 0.511 RESID 69 (N): N 122.679 122.679 122.389 0.290 RESID 69 (N): HA 4.290 4.290 4.574 -0.284 RESID 69 (N): CA 54.466 54.466 53.530 0.936 RESID 69 (N): CB 38.731 38.731 37.459 1.272 RESID 69 (N): H 9.097 9.097 8.298 0.799 RESID 70 (P): HA 4.869 4.869 4.758 0.111 RESID 70 (P): C 177.239 177.239 175.915 1.324 RESID 70 (P): CA 63.057 63.057 62.506 0.551 RESID 70 (P): CB 32.153 32.153 32.554 -0.401 RESID 71 (S): N 115.373 115.373 113.603 1.770 RESID 71 (S): HA 4.620 4.620 4.638 -0.018 RESID 71 (S): C 175.966 175.966 174.884 1.082 RESID 71 (S): CA 56.624 56.624 57.194 -0.570 RESID 71 (S): CB 65.562 65.562 65.064 0.498 RESID 71 (S): H 8.932 8.932 8.159 0.773 RESID 72 (A): N 124.008 124.008 127.092 -3.084 RESID 72 (A): HA 3.763 3.763 3.981 -0.218 RESID 72 (A): C 179.550 179.550 179.009 0.541 RESID 72 (A): CA 55.970 55.970 55.515 0.455 RESID 72 (A): CB 17.873 17.873 18.294 -0.421 RESID 72 (A): H 9.235 9.235 8.795 0.440 RESID 73 (D): N 116.584 116.584 116.863 -0.279 RESID 73 (D): HA 4.330 4.330 4.417 -0.087 RESID 73 (D): C 179.219 179.219 178.556 0.663 RESID 73 (D): CA 57.583 57.583 57.384 0.199 RESID 73 (D): CB 40.300 40.300 40.259 0.041 RESID 73 (D): H 8.277 8.277 8.788 -0.511 RESID 74 (E): N 122.057 122.057 120.941 1.116 RESID 74 (E): HA 4.015 4.015 4.187 -0.172 RESID 74 (E): C 180.045 180.045 179.117 0.928 RESID 74 (E): CA 59.199 59.199 59.028 0.171 RESID 74 (E): CB 30.074 30.074 29.368 0.706 RESID 74 (E): H 7.925 7.925 7.480 0.445 RESID 75 (V): N 120.141 120.141 120.324 -0.183 RESID 75 (V): HA 3.681 3.681 3.924 -0.243 RESID 75 (V): C 177.008 177.008 178.176 -1.168 RESID 75 (V): CA 67.172 67.172 66.601 0.571 RESID 75 (V): CB 31.237 31.237 31.129 0.108 RESID 75 (V): H 7.885 7.885 8.417 -0.532 RESID 76 (K): N 118.715 118.715 120.532 -1.817 RESID 76 (K): HA 3.827 3.827 4.015 -0.188 RESID 76 (K): C 178.105 178.105 178.486 -0.381 RESID 76 (K): CA 60.397 60.397 60.076 0.321 RESID 76 (K): CB 32.405 32.405 32.354 0.051 RESID 76 (K): H 8.298 8.298 8.487 -0.189 RESID 77 (A): N 118.993 118.993 120.047 -1.054 RESID 77 (A): HA 4.031 4.031 4.095 -0.064 RESID 77 (A): C 180.450 180.450 179.401 1.049 RESID 77 (A): CA 54.820 54.820 54.812 0.008 RESID 77 (A): CB 18.200 18.200 18.418 -0.218 RESID 77 (A): H 7.985 7.985 7.904 0.081 RESID 78 (K): N 119.952 119.952 118.766 1.186 RESID 78 (K): HA 3.975 3.975 4.145 -0.170 RESID 78 (K): C 177.949 177.949 178.573 -0.624 RESID 78 (K): CA 58.079 58.079 57.646 0.433 RESID 78 (K): CB 31.342 31.342 32.121 -0.779 RESID 78 (K): H 7.480 7.480 7.739 -0.259 RESID 79 (L): N 118.729 118.729 122.092 -3.363 RESID 79 (L): HA 4.036 4.036 4.211 -0.175 RESID 79 (L): C 180.234 180.234 178.154 2.080 RESID 79 (L): CA 58.096 58.096 58.542 -0.446 RESID 79 (L): CB 41.776 41.776 41.934 -0.158 RESID 79 (L): H 8.075 8.075 8.468 -0.393 RESID 80 (V): N 118.567 118.567 113.692 4.875 RESID 80 (V): HA 3.733 3.733 3.685 0.048 RESID 80 (V): C 178.390 178.390 176.304 2.086 RESID 80 (V): CA 65.895 65.895 65.053 0.842 RESID 80 (V): CB 31.961 31.961 31.675 0.286 RESID 80 (V): H 7.867 7.867 7.945 -0.078 RESID 81 (K): N 121.106 121.106 117.089 4.017 RESID 81 (K): HA 4.092 4.092 4.131 -0.039 RESID 81 (K): C 179.434 179.434 178.924 0.510 RESID 81 (K): CA 58.943 58.943 57.587 1.356 RESID 81 (K): CB 32.497 32.497 32.602 -0.105 RESID 81 (K): H 7.565 7.565 7.216 0.349 RESID 82 (I): N 117.365 117.365 116.906 0.459 RESID 82 (I): HA 3.953 3.953 4.164 -0.211 RESID 82 (I): C 177.482 177.482 176.890 0.592 RESID 82 (I): CA 63.598 63.598 62.703 0.895 RESID 82 (I): CB 38.372 38.372 37.257 1.115 RESID 82 (I): H 8.124 8.124 8.112 0.012 RESID 83 (A): N 123.334 123.334 120.378 2.956 RESID 83 (A): HA 4.279 4.279 4.549 -0.270 RESID 83 (A): C 179.104 179.104 177.709 1.395 RESID 83 (A): CA 53.851 53.851 51.607 2.244 RESID 83 (A): CB 18.769 18.769 19.068 -0.299 RESID 83 (A): H 7.867 7.867 7.855 0.012 RESID 84 (G): N 105.962 105.962 108.325 -2.363 RESID 84 (G): C 174.779 174.779 174.218 0.561 RESID 84 (G): CA 45.847 45.847 46.011 -0.164 RESID 84 (G): H 8.019 8.019 7.564 0.455 RESID 85 (L): N 120.702 120.702 126.543 -5.841 RESID 85 (L): HA 4.275 4.275 4.543 -0.268 RESID 85 (L): C 177.609 177.609 176.201 1.408 RESID 85 (L): CA 55.511 55.511 53.857 1.654 RESID 85 (L): CB 42.449 42.449 42.724 -0.275 RESID 85 (L): H 7.727 7.727 8.293 -0.566 RESID 86 (E): N 120.386 120.386 120.273 0.113 RESID 86 (E): HA 4.154 4.154 4.423 -0.269 RESID 86 (E): C 176.359 176.359 176.223 0.136 RESID 86 (E): CA 56.941 56.941 55.779 1.162 RESID 86 (E): CB 30.180 30.180 28.375 1.804 RESID 86 (E): H 8.238 8.238 7.487 0.751 RESID 87 (H): N 119.393 119.393 120.917 -1.524 RESID 87 (H): HA 4.590 4.590 4.462 0.128 RESID 87 (H): C 174.000 174.000 175.051 -1.051 RESID 87 (H): CA 56.146 56.146 57.208 -1.062 RESID 87 (H): CB 30.335 30.335 30.479 -0.144 RESID 87 (H): H 8.177 8.177 8.297 -0.120 N HA C CA CB H RESID 3 (T): 4.817 0.143 0.006 -0.471 1.654 0.379 RESID 4 (A): 3.804 -0.212 -0.059 0.419 1.083 0.403 RESID 5 (A): -2.601 -0.109 0.354 0.759 -0.465 0.232 RESID 6 (L): -2.734 -0.201 0.471 0.077 -1.835 0.139 RESID 7 (T): -3.508 -0.213 -0.611 -0.372 0.825 -0.716 RESID 8 (I): -1.404 0.073 -1.693 -0.739 -0.614 -0.066 RESID 9 (Y): 1.025 0.752 1.269 -1.093 0.391 0.191 RESID 10 (T): -1.333 0.112 0.258 -0.265 0.179 0.732 RESID 11 (T): -11.513 -0.003 2.238 -0.358 0.988 -1.587 RESID 12 (S): -3.456 -0.075 -0.035 -1.105 -0.584 0.064 RESID 13 (W): -1.489 -0.057 -0.070 -1.034 -0.399 -0.346 RESID 14 (C): -3.539 -0.141 ----- -4.315 15.067 -1.330 RESID 16 (Y): ----- 0.074 0.386 0.867 -0.938 ----- RESID 17 (C): -2.433 -0.070 -1.966 4.864 7.874 0.565 RESID 18 (L): -3.176 0.122 -0.065 0.475 0.093 -0.234 RESID 19 (R): 0.321 -0.003 0.532 1.036 0.721 -0.123 RESID 20 (L): 1.255 0.029 -0.122 0.226 -0.810 0.817 RESID 21 (K): -1.533 -0.386 -0.030 1.379 -0.518 -0.584 RESID 22 (T): 1.437 -0.255 0.786 1.123 0.208 -0.085 RESID 23 (A): 0.549 0.147 1.307 -0.149 0.764 0.446 RESID 24 (L): 1.887 0.048 0.524 0.970 -1.801 0.456 RESID 25 (T): 2.938 0.088 2.033 0.508 -0.220 0.677 RESID 26 (A): 3.414 0.081 -0.164 0.590 -0.482 0.168 RESID 27 (N): 0.587 0.109 -2.051 0.239 1.677 -0.471 RESID 28 (R): 0.881 -0.077 -0.009 0.576 -0.446 0.361 RESID 29 (I): 0.559 -0.039 -0.131 -0.438 0.550 -0.437 RESID 30 (A): -0.610 -0.225 0.749 0.191 0.248 -0.228 RESID 31 (Y): -5.972 -0.368 -0.552 0.784 -0.092 -0.118 RESID 32 (D): 0.716 0.063 -0.462 -0.084 -0.800 -0.367 RESID 33 (E): 4.296 -0.181 -1.030 0.049 1.007 0.306 RESID 34 (V): 4.440 -0.043 -2.457 -0.000 1.854 0.455 RESID 35 (D): 2.343 0.514 1.120 4.831 1.518 -0.387 RESID 36 (I): 5.090 0.315 -0.765 -0.120 0.091 1.575 RESID 37 (E): 1.773 0.071 -0.195 -0.135 0.329 0.189 RESID 38 (H): -1.396 0.029 0.385 -0.340 0.449 -0.629 RESID 39 (N): -0.926 -0.086 -1.710 -0.051 0.196 -0.535 RESID 40 (R): 0.388 -0.057 1.076 0.224 0.135 -0.071 RESID 41 (A): 0.345 0.012 1.828 0.255 -0.383 -0.057 RESID 42 (A): 2.818 -0.007 0.014 0.375 0.851 0.400 RESID 43 (A): -1.758 -0.131 0.586 0.919 -0.445 0.375 RESID 44 (E): -1.138 -0.089 0.748 0.244 -0.451 -0.272 RESID 45 (F): 1.223 0.038 1.272 0.359 -0.917 0.643 RESID 46 (V): 1.340 -0.196 0.851 0.262 0.112 0.278 RESID 47 (G): 1.132 ----- 0.662 -0.420 ----- 0.473 RESID 48 (S): 2.934 -0.064 0.738 0.431 -0.508 0.541 RESID 49 (V): -0.362 0.366 -0.542 -0.969 -0.507 -0.116 RESID 50 (N): 1.357 0.492 0.675 -0.668 0.062 -0.051 RESID 51 (G): 3.403 ----- 1.383 3.050 ----- 0.491 RESID 52 (G): -2.779 ----- -0.222 -0.783 ----- 0.379 RESID 53 (N): 0.569 0.010 0.598 0.838 0.969 -0.542 RESID 54 (R): -2.951 -0.159 -0.631 -1.461 -2.809 0.212 RESID 55 (T): -4.304 -0.570 -2.527 1.750 -1.514 -2.085 RESID 56 (V): -8.587 0.684 ----- -9.720 3.824 -0.681 RESID 57 (P): ----- 0.395 0.902 0.102 4.833 ----- RESID 58 (T): 1.294 0.179 -1.101 0.546 1.502 -0.922 RESID 59 (V): -1.006 0.282 -0.338 0.462 -0.510 0.504 RESID 60 (K): -3.107 0.137 0.044 0.190 2.548 0.108 RESID 61 (F): 2.598 -0.120 0.622 0.097 0.808 -0.430 RESID 62 (A): -1.454 0.155 0.225 -0.358 0.857 1.174 RESID 63 (D): -1.497 -0.000 -0.306 -0.560 -0.621 -0.207 RESID 64 (G): 0.573 ----- -0.701 0.528 ----- 0.164 RESID 65 (S): -1.421 0.010 -0.235 -0.588 0.954 0.192 RESID 66 (T): -10.439 0.606 1.573 -0.612 1.923 -0.199 RESID 67 (L): -8.611 0.075 0.076 0.598 2.201 -0.502 RESID 68 (T): -1.586 0.204 -0.520 0.054 0.256 0.511 RESID 69 (N): 0.290 -0.284 ----- 0.936 1.272 0.799 RESID 70 (P): ----- 0.111 1.324 0.551 -0.401 ----- RESID 71 (S): 1.770 -0.018 1.082 -0.570 0.498 0.773 RESID 72 (A): -3.084 -0.218 0.541 0.455 -0.421 0.440 RESID 73 (D): -0.279 -0.087 0.663 0.199 0.041 -0.511 RESID 74 (E): 1.116 -0.172 0.928 0.171 0.706 0.445 RESID 75 (V): -0.183 -0.243 -1.168 0.571 0.108 -0.532 RESID 76 (K): -1.817 -0.188 -0.381 0.321 0.051 -0.189 RESID 77 (A): -1.054 -0.064 1.049 0.008 -0.218 0.081 RESID 78 (K): 1.186 -0.170 -0.624 0.433 -0.779 -0.259 RESID 79 (L): -3.363 -0.175 2.080 -0.446 -0.158 -0.393 RESID 80 (V): 4.875 0.048 2.086 0.842 0.286 -0.078 RESID 81 (K): 4.017 -0.039 0.510 1.356 -0.105 0.349 RESID 82 (I): 0.459 -0.211 0.592 0.895 1.115 0.012 RESID 83 (A): 2.956 -0.270 1.395 2.244 -0.299 0.012 RESID 84 (G): -2.363 ----- 0.561 -0.164 ----- 0.455 RESID 85 (L): -5.841 -0.268 1.408 1.654 -0.275 -0.566 RESID 86 (E): 0.113 -0.269 0.136 1.162 1.804 0.751 RESID 87 (H): -1.524 0.128 -1.051 -1.062 -0.144 -0.120 DATA CS_STAT_INFO N RMS: 3.277 ppm Count: 81 Average Difference: 0.484 +/- 3.261 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 90 Average Difference: -0.020 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 82 Average Difference: -0.201 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.584 ppm Count: 85 Average Difference: -0.143 +/- 1.587 ppm DATA CS_STAT_INFO CB RMS: 2.232 ppm Count: 80 Average Difference: -0.565 +/- 2.173 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 81 Average Difference: -0.021 +/- 0.575 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.364 -0.169 RESID 2 (V): C 175.805 175.805 174.948 0.857 RESID 2 (V): CA 62.388 62.388 62.080 0.308 RESID 2 (V): CB 32.777 32.777 32.101 0.676 RESID 3 (T): N 119.229 119.229 122.040 -2.811 RESID 3 (T): HA 4.259 4.259 4.513 -0.254 RESID 3 (T): C 173.761 173.761 174.077 -0.316 RESID 3 (T): CA 61.673 61.673 60.048 1.625 RESID 3 (T): CB 69.846 69.846 71.591 -1.745 RESID 3 (T): H 8.256 8.256 8.130 0.126 RESID 4 (A): N 126.635 126.635 125.063 1.572 RESID 4 (A): HA 4.154 4.154 4.379 -0.225 RESID 4 (A): C 177.002 177.002 176.895 0.107 RESID 4 (A): CA 52.159 52.159 52.198 -0.039 RESID 4 (A): CB 19.512 19.512 17.960 1.552 RESID 4 (A): H 8.367 8.367 8.542 -0.175 RESID 5 (A): N 123.621 123.621 126.047 -2.426 RESID 5 (A): HA 4.267 4.267 4.399 -0.132 RESID 5 (A): C 176.288 176.288 176.223 0.065 RESID 5 (A): CA 52.894 52.894 51.901 0.993 RESID 5 (A): CB 19.494 19.494 20.040 -0.546 RESID 5 (A): H 8.374 8.374 8.307 0.067 RESID 6 (L): N 115.731 115.731 117.725 -1.994 RESID 6 (L): HA 4.648 4.648 4.986 -0.338 RESID 6 (L): C 175.007 175.007 175.869 -0.862 RESID 6 (L): CA 54.263 54.263 52.996 1.267 RESID 6 (L): CB 44.224 44.224 44.782 -0.558 RESID 6 (L): H 7.478 7.478 7.274 0.203 RESID 7 (T): N 119.383 119.383 120.004 -0.621 RESID 7 (T): HA 4.906 4.906 4.774 0.132 RESID 7 (T): C 172.657 172.657 173.422 -0.765 RESID 7 (T): CA 61.586 61.586 62.063 -0.477 RESID 7 (T): CB 70.917 70.917 68.803 2.114 RESID 7 (T): H 8.342 8.342 8.887 -0.545 RESID 8 (I): N 124.711 124.711 127.712 -3.001 RESID 8 (I): HA 4.575 4.575 4.572 0.003 RESID 8 (I): C 172.650 172.650 174.701 -2.051 RESID 8 (I): CA 59.206 59.206 59.867 -0.661 RESID 8 (I): CB 40.150 40.150 40.346 -0.196 RESID 8 (I): H 9.050 9.050 9.037 0.013 RESID 9 (Y): N 128.517 128.517 128.906 -0.389 RESID 9 (Y): HA 5.425 5.425 4.553 0.872 RESID 9 (Y): C 176.445 176.445 174.817 1.628 RESID 9 (Y): CA 57.397 57.397 59.379 -1.982 RESID 9 (Y): CB 39.232 39.232 38.689 0.543 RESID 9 (Y): H 9.094 9.094 8.936 0.158 RESID 10 (T): N 112.214 112.214 114.239 -2.025 RESID 10 (T): HA 4.778 4.778 4.538 0.240 RESID 10 (T): C 173.410 173.410 172.712 0.698 RESID 10 (T): CA 59.893 59.893 59.564 0.329 RESID 10 (T): CB 72.063 72.063 71.683 0.380 RESID 10 (T): H 8.824 8.824 8.280 0.544 RESID 11 (T): N 103.866 103.866 113.380 -9.514 RESID 11 (T): HA 4.585 4.585 4.591 -0.006 RESID 11 (T): C 176.335 176.335 173.877 2.458 RESID 11 (T): CA 60.389 60.389 61.233 -0.844 RESID 11 (T): CB 72.584 72.584 72.088 0.496 RESID 11 (T): H 6.667 6.667 7.885 -1.218 RESID 12 (S): N 116.991 116.991 118.903 -1.912 RESID 12 (S): HA 4.134 4.134 4.331 -0.197 RESID 12 (S): C 174.863 174.863 174.552 0.311 RESID 12 (S): CA 61.183 61.183 62.261 -1.078 RESID 12 (S): CB 62.845 62.845 63.330 -0.485 RESID 12 (S): H 9.561 9.561 9.572 -0.011 RESID 13 (W): N 117.675 117.675 123.516 -5.841 RESID 13 (W): HA 4.775 4.775 4.534 0.241 RESID 13 (W): C 175.144 175.144 174.474 0.670 RESID 13 (W): CA 54.555 54.555 57.103 -2.548 RESID 13 (W): CB 28.292 28.292 28.794 -0.502 RESID 13 (W): H 6.996 6.996 7.729 -0.733 RESID 14 (C): N 120.513 120.513 127.098 -6.585 RESID 14 (C): HA 4.498 4.498 4.687 -0.189 RESID 14 (C): CA 53.859 53.859 58.557 -4.699 RESID 14 (C): CB 44.419 44.419 29.337 15.082 RESID 14 (C): H 6.755 6.755 8.219 -1.464 RESID 16 (Y): HA 4.377 4.377 4.325 0.052 RESID 16 (Y): C 177.495 177.495 177.437 0.058 RESID 16 (Y): CA 60.662 60.662 60.317 0.345 RESID 16 (Y): CB 37.852 37.852 38.168 -0.316 RESID 17 (C): N 114.160 114.160 115.387 -1.227 RESID 17 (C): HA 3.923 3.923 4.156 -0.233 RESID 17 (C): C 174.680 174.680 176.544 -1.864 RESID 17 (C): CA 65.302 65.302 60.694 4.608 RESID 17 (C): CB 33.986 33.986 25.908 8.078 RESID 17 (C): H 8.495 8.495 8.571 -0.076 RESID 18 (L): N 119.295 119.295 122.401 -3.106 RESID 18 (L): HA 4.031 4.031 4.028 0.003 RESID 18 (L): C 179.001 179.001 178.638 0.363 RESID 18 (L): CA 58.234 58.234 57.851 0.383 RESID 18 (L): CB 41.205 41.205 41.120 0.086 RESID 18 (L): H 7.311 7.311 7.733 -0.422 RESID 19 (R): N 119.771 119.771 119.757 0.014 RESID 19 (R): HA 3.998 3.998 3.959 0.039 RESID 19 (R): C 178.949 178.949 178.429 0.520 RESID 19 (R): CA 59.597 59.597 59.388 0.209 RESID 19 (R): CB 30.006 30.006 29.626 0.380 RESID 19 (R): H 7.469 7.469 7.227 0.242 RESID 20 (L): N 120.802 120.802 119.752 1.050 RESID 20 (L): HA 4.097 4.097 3.972 0.125 RESID 20 (L): C 177.928 177.928 177.929 -0.001 RESID 20 (L): CA 57.757 57.757 57.712 0.044 RESID 20 (L): CB 40.940 40.940 41.727 -0.787 RESID 20 (L): H 8.150 8.150 7.421 0.729 RESID 21 (K): N 117.910 117.910 119.321 -1.411 RESID 21 (K): HA 3.280 3.280 3.649 -0.369 RESID 21 (K): C 178.851 178.851 178.833 0.018 RESID 21 (K): CA 61.353 61.353 60.013 1.340 RESID 21 (K): CB 31.698 31.698 32.173 -0.475 RESID 21 (K): H 7.854 7.854 8.319 -0.465 RESID 22 (T): N 115.451 115.451 115.845 -0.394 RESID 22 (T): HA 3.889 3.889 4.047 -0.158 RESID 22 (T): C 176.571 176.571 176.151 0.420 RESID 22 (T): CA 66.849 66.849 66.604 0.245 RESID 22 (T): CB 68.793 68.793 68.708 0.085 RESID 22 (T): H 8.125 8.125 8.210 -0.085 RESID 23 (A): N 125.218 125.218 124.763 0.455 RESID 23 (A): HA 4.274 4.274 4.094 0.180 RESID 23 (A): C 180.948 180.948 179.596 1.352 RESID 23 (A): CA 55.003 55.003 55.124 -0.121 RESID 23 (A): CB 18.842 18.842 18.133 0.709 RESID 23 (A): H 7.892 7.892 7.609 0.283 RESID 24 (L): N 120.007 120.007 117.764 2.243 RESID 24 (L): HA 4.018 4.018 3.959 0.059 RESID 24 (L): C 179.738 179.738 179.265 0.473 RESID 24 (L): CA 58.807 58.807 57.883 0.924 RESID 24 (L): CB 39.814 39.814 41.653 -1.839 RESID 24 (L): H 8.775 8.775 8.609 0.166 RESID 25 (T): N 118.777 118.777 115.953 2.824 RESID 25 (T): HA 4.175 4.175 4.164 0.011 RESID 25 (T): C 178.539 178.539 177.018 1.521 RESID 25 (T): CA 67.138 67.138 66.569 0.569 RESID 25 (T): CB 68.679 68.679 68.531 0.148 RESID 25 (T): H 8.636 8.636 8.081 0.555 RESID 26 (A): N 126.122 126.122 123.883 2.239 RESID 26 (A): HA 4.188 4.188 4.250 -0.062 RESID 26 (A): C 178.536 178.536 178.622 -0.086 RESID 26 (A): CA 55.134 55.134 54.407 0.727 RESID 26 (A): CB 17.887 17.887 18.206 -0.319 RESID 26 (A): H 8.357 8.357 8.290 0.067 RESID 27 (N): N 114.755 114.755 114.507 0.248 RESID 27 (N): HA 4.697 4.697 4.815 -0.118 RESID 27 (N): C 172.751 172.751 174.397 -1.646 RESID 27 (N): CA 53.712 53.712 53.204 0.508 RESID 27 (N): CB 40.648 40.648 39.165 1.483 RESID 27 (N): H 7.456 7.456 7.618 -0.162 RESID 28 (R): N 115.444 115.444 114.976 0.468 RESID 28 (R): HA 3.934 3.934 3.869 0.065 RESID 28 (R): C 175.075 175.075 174.955 0.120 RESID 28 (R): CA 57.091 57.091 57.230 -0.139 RESID 28 (R): CB 26.393 26.393 27.373 -0.980 RESID 28 (R): H 8.183 8.183 7.496 0.687 RESID 29 (I): N 120.976 120.976 120.183 0.793 RESID 29 (I): HA 4.079 4.079 4.156 -0.077 RESID 29 (I): C 175.050 175.050 174.629 0.421 RESID 29 (I): CA 60.664 60.664 60.911 -0.247 RESID 29 (I): CB 38.695 38.695 38.166 0.529 RESID 29 (I): H 8.004 8.004 8.243 -0.239 RESID 30 (A): N 131.099 131.099 131.143 -0.044 RESID 30 (A): HA 4.168 4.168 4.492 -0.324 RESID 30 (A): C 176.360 176.360 175.540 0.820 RESID 30 (A): CA 51.819 51.819 51.195 0.624 RESID 30 (A): CB 19.641 19.641 20.048 -0.407 RESID 30 (A): H 8.329 8.329 8.470 -0.141 RESID 31 (Y): N 114.363 114.363 118.980 -4.617 RESID 31 (Y): HA 5.133 5.133 5.166 -0.033 RESID 31 (Y): C 173.470 173.470 173.619 -0.149 RESID 31 (Y): CA 55.522 55.522 55.083 0.439 RESID 31 (Y): CB 41.184 41.184 40.868 0.316 RESID 31 (Y): H 7.509 7.509 7.687 -0.178 RESID 32 (D): N 120.754 120.754 121.405 -0.651 RESID 32 (D): HA 4.926 4.926 4.915 0.011 RESID 32 (D): C 174.611 174.611 175.058 -0.447 RESID 32 (D): CA 52.875 52.875 52.194 0.681 RESID 32 (D): CB 42.843 42.843 43.688 -0.845 RESID 32 (D): H 8.517 8.517 8.791 -0.274 RESID 33 (E): N 124.650 124.650 123.598 1.052 RESID 33 (E): HA 5.205 5.205 5.285 -0.080 RESID 33 (E): C 175.049 175.049 175.774 -0.725 RESID 33 (E): CA 54.489 54.489 55.105 -0.616 RESID 33 (E): CB 32.425 32.425 31.028 1.397 RESID 33 (E): H 8.836 8.836 8.552 0.284 RESID 34 (V): N 128.112 128.112 123.649 4.463 RESID 34 (V): HA 4.062 4.062 4.143 -0.081 RESID 34 (V): C 173.620 173.620 176.595 -2.975 RESID 34 (V): CA 61.427 61.427 61.176 0.251 RESID 34 (V): CB 34.690 34.690 33.278 1.412 RESID 34 (V): H 8.615 8.615 7.780 0.835 RESID 35 (D): N 127.319 127.319 123.095 4.224 RESID 35 (D): HA 4.937 4.937 4.570 0.367 RESID 35 (D): C 179.260 179.260 177.811 1.449 RESID 35 (D): CA 61.428 61.428 56.653 4.775 RESID 35 (D): CB 41.858 41.858 40.654 1.204 RESID 35 (D): H 8.458 8.458 8.739 -0.281 RESID 36 (I): N 119.537 119.537 116.293 3.244 RESID 36 (I): HA 4.360 4.360 4.024 0.336 RESID 36 (I): C 176.943 176.943 176.923 0.020 RESID 36 (I): CA 63.681 63.681 63.572 0.109 RESID 36 (I): CB 37.637 37.637 37.507 0.130 RESID 36 (I): H 8.833 8.833 7.988 0.845 RESID 37 (E): N 122.074 122.074 119.537 2.537 RESID 37 (E): HA 4.131 4.131 4.008 0.123 RESID 37 (E): C 177.224 177.224 177.412 -0.188 RESID 37 (E): CA 58.503 58.503 59.025 -0.522 RESID 37 (E): CB 29.312 29.312 29.722 -0.410 RESID 37 (E): H 8.815 8.815 8.462 0.353 RESID 38 (H): N 114.611 114.611 116.739 -2.128 RESID 38 (H): HA 4.846 4.846 4.682 0.164 RESID 38 (H): C 174.168 174.168 175.366 -1.198 RESID 38 (H): CA 55.189 55.189 57.155 -1.966 RESID 38 (H): CB 30.936 30.936 31.262 -0.327 RESID 38 (H): H 7.661 7.661 7.803 -0.142 RESID 39 (N): N 117.944 117.944 119.512 -1.568 RESID 39 (N): HA 4.900 4.900 4.585 0.315 RESID 39 (N): C 173.626 173.626 176.151 -2.525 RESID 39 (N): CA 52.634 52.634 52.756 -0.122 RESID 39 (N): CB 39.436 39.436 38.706 0.730 RESID 39 (N): H 7.095 7.095 8.234 -1.139 RESID 40 (R): N 126.603 126.603 127.193 -0.590 RESID 40 (R): HA 4.142 4.142 4.196 -0.054 RESID 40 (R): C 178.292 178.292 177.174 1.118 RESID 40 (R): CA 59.371 59.371 57.975 1.396 RESID 40 (R): CB 29.919 29.919 29.282 0.637 RESID 40 (R): H 8.750 8.750 8.349 0.401 RESID 41 (A): N 122.148 122.148 123.270 -1.122 RESID 41 (A): HA 4.202 4.202 4.210 -0.007 RESID 41 (A): C 181.236 181.236 179.501 1.735 RESID 41 (A): CA 55.076 55.076 54.734 0.342 RESID 41 (A): CB 17.795 17.795 18.118 -0.323 RESID 41 (A): H 8.460 8.460 7.950 0.510 RESID 42 (A): N 122.394 122.394 120.069 2.325 RESID 42 (A): HA 4.224 4.224 4.210 0.014 RESID 42 (A): C 178.949 178.949 179.125 -0.176 RESID 42 (A): CA 54.423 54.423 54.268 0.155 RESID 42 (A): CB 19.786 19.786 18.453 1.333 RESID 42 (A): H 7.973 7.973 8.303 -0.330 RESID 43 (A): N 120.965 120.965 121.249 -0.284 RESID 43 (A): HA 3.788 3.788 3.959 -0.171 RESID 43 (A): C 179.994 179.994 178.897 1.097 RESID 43 (A): CA 56.189 56.189 54.991 1.198 RESID 43 (A): CB 18.033 18.033 18.295 -0.262 RESID 43 (A): H 8.170 8.170 7.703 0.467 RESID 44 (E): N 117.052 117.052 119.691 -2.639 RESID 44 (E): HA 3.953 3.953 4.091 -0.138 RESID 44 (E): C 179.698 179.698 178.241 1.457 RESID 44 (E): CA 58.934 58.934 58.687 0.247 RESID 44 (E): CB 29.126 29.126 29.361 -0.235 RESID 44 (E): H 8.240 8.240 7.904 0.336 RESID 45 (F): N 122.282 122.282 120.346 1.936 RESID 45 (F): HA 4.232 4.232 4.191 0.041 RESID 45 (F): C 177.994 177.994 177.079 0.915 RESID 45 (F): CA 61.170 61.170 61.454 -0.284 RESID 45 (F): CB 38.225 38.225 39.175 -0.950 RESID 45 (F): H 8.068 8.068 7.488 0.580 RESID 46 (V): N 120.442 120.442 118.460 1.982 RESID 46 (V): HA 2.908 2.908 3.354 -0.446 RESID 46 (V): C 178.852 178.852 178.210 0.642 RESID 46 (V): CA 67.186 67.186 66.267 0.919 RESID 46 (V): CB 31.143 31.143 30.585 0.558 RESID 46 (V): H 8.363 8.363 7.684 0.679 RESID 47 (G): N 105.864 105.864 105.652 0.212 RESID 47 (G): C 176.759 176.759 175.720 1.039 RESID 47 (G): CA 46.690 46.690 47.133 -0.443 RESID 47 (G): H 8.187 8.187 8.502 -0.315 RESID 48 (S): N 118.796 118.796 115.498 3.298 RESID 48 (S): HA 4.201 4.201 4.232 -0.031 RESID 48 (S): C 176.571 176.571 175.389 1.182 RESID 48 (S): CA 61.440 61.440 60.710 0.730 RESID 48 (S): CB 62.661 62.661 63.404 -0.743 RESID 48 (S): H 8.045 8.045 7.492 0.553 RESID 49 (V): N 114.967 114.967 119.378 -4.411 RESID 49 (V): HA 4.356 4.356 3.717 0.639 RESID 49 (V): C 175.807 175.807 175.390 0.417 RESID 49 (V): CA 62.064 62.064 63.362 -1.298 RESID 49 (V): CB 31.110 31.110 32.046 -0.936 RESID 49 (V): H 7.040 7.040 7.861 -0.821 RESID 50 (N): N 119.765 119.765 117.317 2.448 RESID 50 (N): HA 5.134 5.134 4.846 0.288 RESID 50 (N): C 176.473 176.473 173.871 2.602 RESID 50 (N): CA 53.454 53.454 52.187 1.267 RESID 50 (N): CB 40.815 40.815 40.718 0.097 RESID 50 (N): H 7.364 7.364 7.709 -0.345 RESID 51 (G): N 110.407 110.407 106.611 3.796 RESID 51 (G): C 174.967 174.967 174.888 0.079 RESID 51 (G): CA 47.543 47.543 44.094 3.449 RESID 51 (G): H 8.546 8.546 8.287 0.259 RESID 52 (G): N 106.482 106.482 111.061 -4.579 RESID 52 (G): C 174.134 174.134 174.895 -0.761 RESID 52 (G): CA 44.424 44.424 45.846 -1.423 RESID 52 (G): H 8.810 8.810 8.426 0.384 RESID 53 (N): N 119.129 119.129 125.201 -6.072 RESID 53 (N): HA 4.738 4.738 4.680 0.058 RESID 53 (N): C 174.828 174.828 174.815 0.013 RESID 53 (N): CA 52.654 52.654 52.248 0.406 RESID 53 (N): CB 40.237 40.237 38.694 1.543 RESID 53 (N): H 7.330 7.330 8.305 -0.975 RESID 54 (R): N 125.094 125.094 127.067 -1.973 RESID 54 (R): HA 4.134 4.134 4.378 -0.244 RESID 54 (R): C 174.863 174.863 175.919 -1.056 RESID 54 (R): CA 55.132 55.132 56.676 -1.544 RESID 54 (R): CB 27.409 27.409 30.122 -2.712 RESID 54 (R): H 8.826 8.826 8.498 0.328 RESID 55 (T): N 117.920 117.920 123.769 -5.849 RESID 55 (T): HA 4.020 4.020 4.296 -0.276 RESID 55 (T): C 172.459 172.459 174.973 -2.514 RESID 55 (T): CA 63.451 63.451 63.112 0.339 RESID 55 (T): CB 69.158 69.158 69.370 -0.212 RESID 55 (T): H 6.994 6.994 9.107 -2.113 RESID 56 (V): N 117.300 117.300 126.654 -9.354 RESID 56 (V): HA 4.735 4.735 3.994 0.741 RESID 56 (V): CA 56.872 56.872 65.961 -9.089 RESID 56 (V): CB 34.378 34.378 30.093 4.285 RESID 56 (V): H 8.172 8.172 8.794 -0.622 RESID 57 (P): HA 5.350 5.350 4.972 0.378 RESID 57 (P): C 176.879 176.879 175.777 1.102 RESID 57 (P): CA 62.246 62.246 62.061 0.185 RESID 57 (P): CB 34.293 34.293 29.891 4.402 RESID 58 (T): N 120.440 120.440 119.350 1.090 RESID 58 (T): HA 5.042 5.042 4.961 0.081 RESID 58 (T): C 172.321 172.321 173.251 -0.930 RESID 58 (T): CA 63.449 63.449 62.375 1.074 RESID 58 (T): CB 71.892 71.892 70.528 1.364 RESID 58 (T): H 7.948 7.948 8.830 -0.882 RESID 59 (V): N 126.444 126.444 127.288 -0.844 RESID 59 (V): HA 5.095 5.095 5.070 0.025 RESID 59 (V): C 173.176 173.176 173.364 -0.188 RESID 59 (V): CA 60.133 60.133 59.363 0.770 RESID 59 (V): CB 34.117 34.117 34.598 -0.481 RESID 59 (V): H 9.428 9.428 9.025 0.403 RESID 60 (K): N 126.183 126.183 128.780 -2.597 RESID 60 (K): HA 5.379 5.379 5.430 -0.051 RESID 60 (K): C 175.404 175.404 175.576 -0.172 RESID 60 (K): CA 54.611 54.611 54.643 -0.032 RESID 60 (K): CB 37.601 37.601 35.223 2.378 RESID 60 (K): H 9.214 9.214 8.906 0.308 RESID 61 (F): N 126.709 126.709 123.991 2.718 RESID 61 (F): HA 4.736 4.736 4.878 -0.142 RESID 61 (F): C 178.102 178.102 177.689 0.413 RESID 61 (F): CA 58.048 58.048 57.181 0.867 RESID 61 (F): CB 41.221 41.221 40.671 0.550 RESID 61 (F): H 9.069 9.069 9.406 -0.337 RESID 62 (A): N 123.358 123.358 123.247 0.111 RESID 62 (A): HA 4.134 4.134 4.113 0.021 RESID 62 (A): C 177.754 177.754 177.879 -0.125 RESID 62 (A): CA 54.940 54.940 54.498 0.442 RESID 62 (A): CB 19.243 19.243 18.351 0.892 RESID 62 (A): H 9.728 9.728 8.916 0.812 RESID 63 (D): N 113.412 113.412 116.464 -3.052 RESID 63 (D): HA 4.586 4.586 4.622 -0.036 RESID 63 (D): C 177.032 177.032 177.494 -0.462 RESID 63 (D): CA 53.141 53.141 54.863 -1.722 RESID 63 (D): CB 40.040 40.040 40.901 -0.861 RESID 63 (D): H 7.675 7.675 8.376 -0.701 RESID 64 (G): N 109.285 109.285 108.091 1.194 RESID 64 (G): C 173.680 173.680 173.673 0.007 RESID 64 (G): CA 45.328 45.328 45.172 0.156 RESID 64 (G): H 8.361 8.361 8.065 0.296 RESID 65 (S): N 117.733 117.733 115.024 2.709 RESID 65 (S): HA 4.567 4.567 4.590 -0.023 RESID 65 (S): C 173.595 173.595 174.021 -0.426 RESID 65 (S): CA 58.964 58.964 58.244 0.720 RESID 65 (S): CB 64.637 64.637 64.028 0.609 RESID 65 (S): H 8.287 8.287 7.855 0.432 RESID 66 (T): N 106.725 106.725 114.430 -7.705 RESID 66 (T): HA 6.250 6.250 5.604 0.646 RESID 66 (T): C 175.730 175.730 174.432 1.298 RESID 66 (T): CA 59.494 59.494 60.650 -1.156 RESID 66 (T): CB 73.049 73.049 71.323 1.726 RESID 66 (T): H 8.221 8.221 8.212 0.009 RESID 67 (L): N 117.517 117.517 126.441 -8.924 RESID 67 (L): HA 4.868 4.868 4.780 0.088 RESID 67 (L): C 176.030 176.030 175.968 0.062 RESID 67 (L): CA 54.768 54.768 54.208 0.560 RESID 67 (L): CB 47.406 47.406 44.597 2.809 RESID 67 (L): H 8.763 8.763 9.342 -0.579 RESID 68 (T): N 120.988 120.988 121.662 -0.674 RESID 68 (T): HA 4.616 4.616 4.597 0.019 RESID 68 (T): C 173.201 173.201 173.848 -0.647 RESID 68 (T): CA 62.802 62.802 62.321 0.481 RESID 68 (T): CB 69.226 69.226 69.135 0.091 RESID 68 (T): H 9.226 9.226 8.687 0.539 RESID 69 (N): N 122.679 122.679 122.100 0.579 RESID 69 (N): HA 4.290 4.290 4.596 -0.306 RESID 69 (N): CA 54.466 54.466 53.626 0.840 RESID 69 (N): CB 38.731 38.731 37.341 1.390 RESID 69 (N): H 9.097 9.097 8.320 0.777 RESID 70 (P): HA 4.869 4.869 4.700 0.169 RESID 70 (P): C 177.239 177.239 175.729 1.510 RESID 70 (P): CA 63.057 63.057 62.629 0.428 RESID 70 (P): CB 32.153 32.153 32.707 -0.554 RESID 71 (S): N 115.373 115.373 113.854 1.519 RESID 71 (S): HA 4.620 4.620 4.720 -0.100 RESID 71 (S): C 175.966 175.966 175.168 0.798 RESID 71 (S): CA 56.624 56.624 57.480 -0.856 RESID 71 (S): CB 65.562 65.562 65.469 0.093 RESID 71 (S): H 8.932 8.932 8.127 0.805 RESID 72 (A): N 124.008 124.008 126.070 -2.062 RESID 72 (A): HA 3.763 3.763 4.107 -0.344 RESID 72 (A): C 179.550 179.550 179.030 0.520 RESID 72 (A): CA 55.970 55.970 55.088 0.882 RESID 72 (A): CB 17.873 17.873 18.096 -0.223 RESID 72 (A): H 9.235 9.235 8.720 0.515 RESID 73 (D): N 116.584 116.584 115.605 0.979 RESID 73 (D): HA 4.330 4.330 4.339 -0.009 RESID 73 (D): C 179.219 179.219 178.254 0.965 RESID 73 (D): CA 57.583 57.583 57.016 0.567 RESID 73 (D): CB 40.300 40.300 39.620 0.680 RESID 73 (D): H 8.277 8.277 8.815 -0.538 RESID 74 (E): N 122.057 122.057 120.332 1.725 RESID 74 (E): HA 4.015 4.015 4.223 -0.208 RESID 74 (E): C 180.045 180.045 179.183 0.862 RESID 74 (E): CA 59.199 59.199 58.708 0.491 RESID 74 (E): CB 30.074 30.074 29.560 0.514 RESID 74 (E): H 7.925 7.925 7.725 0.200 RESID 75 (V): N 120.141 120.141 120.445 -0.304 RESID 75 (V): HA 3.681 3.681 3.968 -0.287 RESID 75 (V): C 177.008 177.008 178.315 -1.307 RESID 75 (V): CA 67.172 67.172 66.551 0.621 RESID 75 (V): CB 31.237 31.237 31.132 0.105 RESID 75 (V): H 7.885 7.885 7.989 -0.104 RESID 76 (K): N 118.715 118.715 120.101 -1.386 RESID 76 (K): HA 3.827 3.827 3.919 -0.092 RESID 76 (K): C 178.105 178.105 178.656 -0.551 RESID 76 (K): CA 60.397 60.397 60.154 0.242 RESID 76 (K): CB 32.405 32.405 32.372 0.033 RESID 76 (K): H 8.298 8.298 8.504 -0.206 RESID 77 (A): N 118.993 118.993 121.313 -2.320 RESID 77 (A): HA 4.031 4.031 4.142 -0.111 RESID 77 (A): C 180.450 180.450 180.080 0.370 RESID 77 (A): CA 54.820 54.820 55.138 -0.318 RESID 77 (A): CB 18.200 18.200 18.391 -0.191 RESID 77 (A): H 7.985 7.985 7.658 0.327 RESID 78 (K): N 119.952 119.952 117.715 2.237 RESID 78 (K): HA 3.975 3.975 4.137 -0.162 RESID 78 (K): C 177.949 177.949 178.915 -0.966 RESID 78 (K): CA 58.079 58.079 57.635 0.444 RESID 78 (K): CB 31.342 31.342 32.066 -0.724 RESID 78 (K): H 7.480 7.480 8.356 -0.876 RESID 79 (L): N 118.729 118.729 121.697 -2.968 RESID 79 (L): HA 4.036 4.036 4.351 -0.315 RESID 79 (L): C 180.234 180.234 178.379 1.855 RESID 79 (L): CA 58.096 58.096 57.958 0.138 RESID 79 (L): CB 41.776 41.776 42.176 -0.400 RESID 79 (L): H 8.075 8.075 7.935 0.140 RESID 80 (V): N 118.567 118.567 113.948 4.619 RESID 80 (V): HA 3.733 3.733 3.631 0.102 RESID 80 (V): C 178.390 178.390 177.614 0.776 RESID 80 (V): CA 65.895 65.895 66.029 -0.134 RESID 80 (V): CB 31.961 31.961 31.288 0.673 RESID 80 (V): H 7.867 7.867 8.032 -0.165 RESID 81 (K): N 121.106 121.106 117.835 3.271 RESID 81 (K): HA 4.092 4.092 4.148 -0.056 RESID 81 (K): C 179.434 179.434 178.069 1.365 RESID 81 (K): CA 58.943 58.943 58.745 0.199 RESID 81 (K): CB 32.497 32.497 32.521 -0.024 RESID 81 (K): H 7.565 7.565 7.675 -0.110 RESID 82 (I): N 117.365 117.365 114.906 2.459 RESID 82 (I): HA 3.953 3.953 4.234 -0.281 RESID 82 (I): C 177.482 177.482 177.043 0.439 RESID 82 (I): CA 63.598 63.598 62.412 1.186 RESID 82 (I): CB 38.372 38.372 37.781 0.591 RESID 82 (I): H 8.124 8.124 7.340 0.784 RESID 83 (A): N 123.334 123.334 120.565 2.769 RESID 83 (A): HA 4.279 4.279 4.372 -0.093 RESID 83 (A): C 179.104 179.104 178.085 1.019 RESID 83 (A): CA 53.851 53.851 52.899 0.952 RESID 83 (A): CB 18.769 18.769 19.657 -0.888 RESID 83 (A): H 7.867 7.867 7.785 0.082 RESID 84 (G): N 105.962 105.962 106.800 -0.838 RESID 84 (G): C 174.779 174.779 173.648 1.131 RESID 84 (G): CA 45.847 45.847 44.378 1.469 RESID 84 (G): H 8.019 8.019 7.508 0.511 RESID 85 (L): N 120.702 120.702 123.565 -2.863 RESID 85 (L): HA 4.275 4.275 4.434 -0.159 RESID 85 (L): C 177.609 177.609 176.418 1.191 RESID 85 (L): CA 55.511 55.511 54.412 1.099 RESID 85 (L): CB 42.449 42.449 40.253 2.196 RESID 85 (L): H 7.727 7.727 8.566 -0.839 RESID 86 (E): N 120.386 120.386 122.112 -1.726 RESID 86 (E): HA 4.154 4.154 4.396 -0.242 RESID 86 (E): C 176.359 176.359 177.024 -0.665 RESID 86 (E): CA 56.941 56.941 57.058 -0.117 RESID 86 (E): CB 30.180 30.180 31.130 -0.950 RESID 86 (E): H 8.238 8.238 7.937 0.301 RESID 87 (H): N 119.393 119.393 119.940 -0.547 RESID 87 (H): HA 4.590 4.590 4.775 -0.185 RESID 87 (H): C 174.000 174.000 175.278 -1.278 RESID 87 (H): CA 56.146 56.146 56.079 0.067 RESID 87 (H): CB 30.335 30.335 28.389 1.946 RESID 87 (H): H 8.177 8.177 8.566 -0.389 N HA C CA CB H RESID 3 (T): -2.811 -0.254 -0.316 1.625 -1.745 0.126 RESID 4 (A): 1.572 -0.225 0.107 -0.039 1.552 -0.175 RESID 5 (A): -2.426 -0.132 0.065 0.993 -0.546 0.067 RESID 6 (L): -1.994 -0.338 -0.862 1.267 -0.558 0.203 RESID 7 (T): -0.621 0.132 -0.765 -0.477 2.114 -0.545 RESID 8 (I): -3.001 0.003 -2.051 -0.661 -0.196 0.013 RESID 9 (Y): -0.389 0.872 1.628 -1.982 0.543 0.158 RESID 10 (T): -2.025 0.240 0.698 0.329 0.380 0.544 RESID 11 (T): -9.514 -0.006 2.458 -0.844 0.496 -1.218 RESID 12 (S): -1.912 -0.197 0.311 -1.078 -0.485 -0.011 RESID 13 (W): -5.841 0.241 0.670 -2.548 -0.502 -0.733 RESID 14 (C): -6.585 -0.189 ----- -4.699 15.082 -1.464 RESID 16 (Y): ----- 0.052 0.058 0.345 -0.316 ----- RESID 17 (C): -1.227 -0.233 -1.864 4.608 8.078 -0.076 RESID 18 (L): -3.106 0.003 0.363 0.383 0.086 -0.422 RESID 19 (R): 0.014 0.039 0.520 0.209 0.380 0.242 RESID 20 (L): 1.050 0.125 -0.001 0.044 -0.787 0.729 RESID 21 (K): -1.411 -0.369 0.018 1.340 -0.475 -0.465 RESID 22 (T): -0.394 -0.158 0.420 0.245 0.085 -0.085 RESID 23 (A): 0.455 0.180 1.352 -0.121 0.709 0.283 RESID 24 (L): 2.243 0.059 0.473 0.924 -1.839 0.166 RESID 25 (T): 2.824 0.011 1.521 0.569 0.148 0.555 RESID 26 (A): 2.239 -0.062 -0.086 0.727 -0.319 0.067 RESID 27 (N): 0.248 -0.118 -1.646 0.508 1.483 -0.162 RESID 28 (R): 0.468 0.065 0.120 -0.139 -0.980 0.687 RESID 29 (I): 0.793 -0.077 0.421 -0.247 0.529 -0.239 RESID 30 (A): -0.044 -0.324 0.820 0.624 -0.407 -0.141 RESID 31 (Y): -4.617 -0.033 -0.149 0.439 0.316 -0.178 RESID 32 (D): -0.651 0.011 -0.447 0.681 -0.845 -0.274 RESID 33 (E): 1.052 -0.080 -0.725 -0.616 1.397 0.284 RESID 34 (V): 4.463 -0.081 -2.975 0.251 1.412 0.835 RESID 35 (D): 4.224 0.367 1.449 4.775 1.204 -0.281 RESID 36 (I): 3.244 0.336 0.020 0.109 0.130 0.845 RESID 37 (E): 2.537 0.123 -0.188 -0.522 -0.410 0.353 RESID 38 (H): -2.128 0.164 -1.198 -1.966 -0.327 -0.142 RESID 39 (N): -1.568 0.315 -2.525 -0.122 0.730 -1.139 RESID 40 (R): -0.590 -0.054 1.118 1.396 0.637 0.401 RESID 41 (A): -1.122 -0.007 1.735 0.342 -0.323 0.510 RESID 42 (A): 2.325 0.014 -0.176 0.155 1.333 -0.330 RESID 43 (A): -0.284 -0.171 1.097 1.198 -0.262 0.467 RESID 44 (E): -2.639 -0.138 1.457 0.247 -0.235 0.336 RESID 45 (F): 1.936 0.041 0.915 -0.284 -0.950 0.580 RESID 46 (V): 1.982 -0.446 0.642 0.919 0.558 0.679 RESID 47 (G): 0.212 ----- 1.039 -0.443 ----- -0.315 RESID 48 (S): 3.298 -0.031 1.182 0.730 -0.743 0.553 RESID 49 (V): -4.411 0.639 0.417 -1.298 -0.936 -0.821 RESID 50 (N): 2.448 0.288 2.602 1.267 0.097 -0.345 RESID 51 (G): 3.796 ----- 0.079 3.449 ----- 0.259 RESID 52 (G): -4.579 ----- -0.761 -1.423 ----- 0.384 RESID 53 (N): -6.072 0.058 0.013 0.406 1.543 -0.975 RESID 54 (R): -1.973 -0.244 -1.056 -1.544 -2.712 0.328 RESID 55 (T): -5.849 -0.276 -2.514 0.339 -0.212 -2.113 RESID 56 (V): -9.354 0.741 ----- -9.089 4.285 -0.622 RESID 57 (P): ----- 0.378 1.102 0.185 4.402 ----- RESID 58 (T): 1.090 0.081 -0.930 1.074 1.364 -0.882 RESID 59 (V): -0.844 0.025 -0.188 0.770 -0.481 0.403 RESID 60 (K): -2.597 -0.051 -0.172 -0.032 2.378 0.308 RESID 61 (F): 2.718 -0.142 0.413 0.867 0.550 -0.337 RESID 62 (A): 0.111 0.021 -0.125 0.442 0.892 0.812 RESID 63 (D): -3.052 -0.036 -0.462 -1.722 -0.861 -0.701 RESID 64 (G): 1.194 ----- 0.007 0.156 ----- 0.296 RESID 65 (S): 2.709 -0.023 -0.426 0.720 0.609 0.432 RESID 66 (T): -7.705 0.646 1.298 -1.156 1.726 0.009 RESID 67 (L): -8.924 0.088 0.062 0.560 2.809 -0.579 RESID 68 (T): -0.674 0.019 -0.647 0.481 0.091 0.539 RESID 69 (N): 0.579 -0.306 ----- 0.840 1.390 0.777 RESID 70 (P): ----- 0.169 1.510 0.428 -0.554 ----- RESID 71 (S): 1.519 -0.100 0.798 -0.856 0.093 0.805 RESID 72 (A): -2.062 -0.344 0.520 0.882 -0.223 0.515 RESID 73 (D): 0.979 -0.009 0.965 0.567 0.680 -0.538 RESID 74 (E): 1.725 -0.208 0.862 0.491 0.514 0.200 RESID 75 (V): -0.304 -0.287 -1.307 0.621 0.105 -0.104 RESID 76 (K): -1.386 -0.092 -0.551 0.242 0.033 -0.206 RESID 77 (A): -2.320 -0.111 0.370 -0.318 -0.191 0.327 RESID 78 (K): 2.237 -0.162 -0.966 0.444 -0.724 -0.876 RESID 79 (L): -2.968 -0.315 1.855 0.138 -0.400 0.140 RESID 80 (V): 4.619 0.102 0.776 -0.134 0.673 -0.165 RESID 81 (K): 3.271 -0.056 1.365 0.199 -0.024 -0.110 RESID 82 (I): 2.459 -0.281 0.439 1.186 0.591 0.784 RESID 83 (A): 2.769 -0.093 1.019 0.952 -0.888 0.082 RESID 84 (G): -0.838 ----- 1.131 1.469 ----- 0.511 RESID 85 (L): -2.863 -0.159 1.191 1.099 2.196 -0.839 RESID 86 (E): -1.726 -0.242 -0.665 -0.117 -0.950 0.301 RESID 87 (H): -0.547 -0.185 -1.278 0.067 1.946 -0.389 DATA CS_STAT_INFO N RMS: 3.226 ppm Count: 81 Average Difference: 0.698 +/- 3.169 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 90 Average Difference: -0.002 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 82 Average Difference: -0.174 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.608 ppm Count: 85 Average Difference: -0.143 +/- 1.611 ppm DATA CS_STAT_INFO CB RMS: 2.261 ppm Count: 80 Average Difference: -0.583 +/- 2.198 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 81 Average Difference: 0.014 +/- 0.579 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.379 -0.184 RESID 2 (V): C 175.805 175.805 174.668 1.137 RESID 2 (V): CA 62.388 62.388 60.984 1.404 RESID 2 (V): CB 32.777 32.777 34.517 -1.740 RESID 3 (T): N 119.229 119.229 118.652 0.577 RESID 3 (T): HA 4.259 4.259 4.346 -0.087 RESID 3 (T): C 173.761 173.761 173.469 0.292 RESID 3 (T): CA 61.673 61.673 61.811 -0.138 RESID 3 (T): CB 69.846 69.846 68.188 1.658 RESID 3 (T): H 8.256 8.256 8.304 -0.048 RESID 4 (A): N 126.635 126.635 128.757 -2.122 RESID 4 (A): HA 4.154 4.154 4.671 -0.517 RESID 4 (A): C 177.002 177.002 176.042 0.960 RESID 4 (A): CA 52.159 52.159 51.391 0.768 RESID 4 (A): CB 19.512 19.512 20.759 -1.247 RESID 4 (A): H 8.367 8.367 8.125 0.242 RESID 5 (A): N 123.621 123.621 126.478 -2.857 RESID 5 (A): HA 4.267 4.267 4.443 -0.176 RESID 5 (A): C 176.288 176.288 176.194 0.094 RESID 5 (A): CA 52.894 52.894 51.789 1.105 RESID 5 (A): CB 19.494 19.494 20.008 -0.514 RESID 5 (A): H 8.374 8.374 8.814 -0.440 RESID 6 (L): N 115.731 115.731 120.747 -5.016 RESID 6 (L): HA 4.648 4.648 4.537 0.111 RESID 6 (L): C 175.007 175.007 174.523 0.484 RESID 6 (L): CA 54.263 54.263 54.383 -0.120 RESID 6 (L): CB 44.224 44.224 45.509 -1.285 RESID 6 (L): H 7.478 7.478 7.331 0.147 RESID 7 (T): N 119.383 119.383 123.603 -4.220 RESID 7 (T): HA 4.906 4.906 5.051 -0.145 RESID 7 (T): C 172.657 172.657 173.297 -0.640 RESID 7 (T): CA 61.586 61.586 61.898 -0.312 RESID 7 (T): CB 70.917 70.917 69.352 1.565 RESID 7 (T): H 8.342 8.342 8.243 0.099 RESID 8 (I): N 124.711 124.711 126.079 -1.368 RESID 8 (I): HA 4.575 4.575 4.644 -0.069 RESID 8 (I): C 172.650 172.650 174.243 -1.593 RESID 8 (I): CA 59.206 59.206 59.475 -0.269 RESID 8 (I): CB 40.150 40.150 41.909 -1.759 RESID 8 (I): H 9.050 9.050 8.910 0.140 RESID 9 (Y): N 128.517 128.517 125.080 3.437 RESID 9 (Y): HA 5.425 5.425 4.674 0.751 RESID 9 (Y): C 176.445 176.445 174.907 1.538 RESID 9 (Y): CA 57.397 57.397 57.860 -0.463 RESID 9 (Y): CB 39.232 39.232 39.236 -0.004 RESID 9 (Y): H 9.094 9.094 8.958 0.136 RESID 10 (T): N 112.214 112.214 113.662 -1.448 RESID 10 (T): HA 4.778 4.778 4.625 0.153 RESID 10 (T): C 173.410 173.410 173.188 0.222 RESID 10 (T): CA 59.893 59.893 60.457 -0.564 RESID 10 (T): CB 72.063 72.063 71.059 1.004 RESID 10 (T): H 8.824 8.824 8.118 0.706 RESID 11 (T): N 103.866 103.866 112.499 -8.633 RESID 11 (T): HA 4.585 4.585 4.413 0.172 RESID 11 (T): C 176.335 176.335 174.202 2.133 RESID 11 (T): CA 60.389 60.389 61.058 -0.669 RESID 11 (T): CB 72.584 72.584 71.690 0.894 RESID 11 (T): H 6.667 6.667 7.761 -1.094 RESID 12 (S): N 116.991 116.991 119.376 -2.385 RESID 12 (S): HA 4.134 4.134 4.359 -0.225 RESID 12 (S): C 174.863 174.863 175.333 -0.470 RESID 12 (S): CA 61.183 61.183 61.754 -0.571 RESID 12 (S): CB 62.845 62.845 63.675 -0.830 RESID 12 (S): H 9.561 9.561 9.337 0.224 RESID 13 (W): N 117.675 117.675 119.806 -2.131 RESID 13 (W): HA 4.775 4.775 4.796 -0.021 RESID 13 (W): C 175.144 175.144 174.947 0.197 RESID 13 (W): CA 54.555 54.555 56.194 -1.639 RESID 13 (W): CB 28.292 28.292 28.381 -0.089 RESID 13 (W): H 6.996 6.996 7.184 -0.188 RESID 14 (C): N 120.513 120.513 126.718 -6.205 RESID 14 (C): HA 4.498 4.498 4.668 -0.170 RESID 14 (C): CA 53.859 53.859 58.677 -4.818 RESID 14 (C): CB 44.419 44.419 30.353 14.066 RESID 14 (C): H 6.755 6.755 8.186 -1.431 RESID 16 (Y): HA 4.377 4.377 4.378 -0.001 RESID 16 (Y): C 177.495 177.495 177.035 0.460 RESID 16 (Y): CA 60.662 60.662 60.770 -0.108 RESID 16 (Y): CB 37.852 37.852 38.571 -0.719 RESID 17 (C): N 114.160 114.160 117.493 -3.333 RESID 17 (C): HA 3.923 3.923 4.120 -0.197 RESID 17 (C): C 174.680 174.680 176.452 -1.772 RESID 17 (C): CA 65.302 65.302 62.219 3.083 RESID 17 (C): CB 33.986 33.986 26.324 7.662 RESID 17 (C): H 8.495 8.495 7.956 0.539 RESID 18 (L): N 119.295 119.295 120.873 -1.578 RESID 18 (L): HA 4.031 4.031 4.031 0.000 RESID 18 (L): C 179.001 179.001 179.061 -0.060 RESID 18 (L): CA 58.234 58.234 57.442 0.792 RESID 18 (L): CB 41.205 41.205 41.182 0.023 RESID 18 (L): H 7.311 7.311 7.715 -0.404 RESID 19 (R): N 119.771 119.771 120.230 -0.459 RESID 19 (R): HA 3.998 3.998 3.934 0.064 RESID 19 (R): C 178.949 178.949 178.410 0.539 RESID 19 (R): CA 59.597 59.597 59.028 0.569 RESID 19 (R): CB 30.006 30.006 29.419 0.587 RESID 19 (R): H 7.469 7.469 7.383 0.086 RESID 20 (L): N 120.802 120.802 118.374 2.428 RESID 20 (L): HA 4.097 4.097 4.117 -0.020 RESID 20 (L): C 177.928 177.928 177.955 -0.027 RESID 20 (L): CA 57.757 57.757 57.393 0.364 RESID 20 (L): CB 40.940 40.940 41.686 -0.746 RESID 20 (L): H 8.150 8.150 7.383 0.767 RESID 21 (K): N 117.910 117.910 119.630 -1.720 RESID 21 (K): HA 3.280 3.280 3.603 -0.323 RESID 21 (K): C 178.851 178.851 179.083 -0.232 RESID 21 (K): CA 61.353 61.353 60.303 1.050 RESID 21 (K): CB 31.698 31.698 32.041 -0.343 RESID 21 (K): H 7.854 7.854 8.198 -0.344 RESID 22 (T): N 115.451 115.451 114.608 0.843 RESID 22 (T): HA 3.889 3.889 4.072 -0.183 RESID 22 (T): C 176.571 176.571 176.172 0.399 RESID 22 (T): CA 66.849 66.849 66.593 0.256 RESID 22 (T): CB 68.793 68.793 68.429 0.364 RESID 22 (T): H 8.125 8.125 8.305 -0.180 RESID 23 (A): N 125.218 125.218 124.131 1.087 RESID 23 (A): HA 4.274 4.274 4.128 0.146 RESID 23 (A): C 180.948 180.948 179.729 1.219 RESID 23 (A): CA 55.003 55.003 54.868 0.135 RESID 23 (A): CB 18.842 18.842 18.184 0.658 RESID 23 (A): H 7.892 7.892 7.338 0.554 RESID 24 (L): N 120.007 120.007 117.874 2.133 RESID 24 (L): HA 4.018 4.018 3.982 0.036 RESID 24 (L): C 179.738 179.738 179.557 0.181 RESID 24 (L): CA 58.807 58.807 57.591 1.216 RESID 24 (L): CB 39.814 39.814 41.878 -2.064 RESID 24 (L): H 8.775 8.775 8.378 0.397 RESID 25 (T): N 118.777 118.777 114.434 4.343 RESID 25 (T): HA 4.175 4.175 4.182 -0.007 RESID 25 (T): C 178.539 178.539 176.688 1.851 RESID 25 (T): CA 67.138 67.138 65.970 1.168 RESID 25 (T): CB 68.679 68.679 68.876 -0.197 RESID 25 (T): H 8.636 8.636 8.331 0.305 RESID 26 (A): N 126.122 126.122 123.397 2.725 RESID 26 (A): HA 4.188 4.188 4.361 -0.173 RESID 26 (A): C 178.536 178.536 177.693 0.843 RESID 26 (A): CA 55.134 55.134 53.824 1.310 RESID 26 (A): CB 17.887 17.887 18.334 -0.447 RESID 26 (A): H 8.357 8.357 7.830 0.527 RESID 27 (N): N 114.755 114.755 116.370 -1.615 RESID 27 (N): HA 4.697 4.697 4.883 -0.186 RESID 27 (N): C 172.751 172.751 174.388 -1.637 RESID 27 (N): CA 53.712 53.712 52.683 1.029 RESID 27 (N): CB 40.648 40.648 40.029 0.619 RESID 27 (N): H 7.456 7.456 7.743 -0.287 RESID 28 (R): N 115.444 115.444 118.949 -3.505 RESID 28 (R): HA 3.934 3.934 3.919 0.015 RESID 28 (R): C 175.075 175.075 173.424 1.651 RESID 28 (R): CA 57.091 57.091 57.245 -0.153 RESID 28 (R): CB 26.393 26.393 27.777 -1.385 RESID 28 (R): H 8.183 8.183 7.483 0.700 RESID 29 (I): N 120.976 120.976 119.361 1.615 RESID 29 (I): HA 4.079 4.079 4.351 -0.272 RESID 29 (I): C 175.050 175.050 174.411 0.639 RESID 29 (I): CA 60.664 60.664 60.065 0.599 RESID 29 (I): CB 38.695 38.695 39.791 -1.096 RESID 29 (I): H 8.004 8.004 7.944 0.060 RESID 30 (A): N 131.099 131.099 131.932 -0.833 RESID 30 (A): HA 4.168 4.168 4.389 -0.221 RESID 30 (A): C 176.360 176.360 176.071 0.289 RESID 30 (A): CA 51.819 51.819 51.169 0.650 RESID 30 (A): CB 19.641 19.641 19.330 0.311 RESID 30 (A): H 8.329 8.329 8.584 -0.255 RESID 31 (Y): N 114.363 114.363 120.747 -6.384 RESID 31 (Y): HA 5.133 5.133 5.077 0.056 RESID 31 (Y): C 173.470 173.470 174.095 -0.625 RESID 31 (Y): CA 55.522 55.522 54.587 0.935 RESID 31 (Y): CB 41.184 41.184 40.377 0.807 RESID 31 (Y): H 7.509 7.509 7.618 -0.109 RESID 32 (D): N 120.754 120.754 122.520 -1.766 RESID 32 (D): HA 4.926 4.926 4.912 0.014 RESID 32 (D): C 174.611 174.611 175.110 -0.499 RESID 32 (D): CA 52.875 52.875 52.232 0.643 RESID 32 (D): CB 42.843 42.843 43.487 -0.644 RESID 32 (D): H 8.517 8.517 8.907 -0.390 RESID 33 (E): N 124.650 124.650 123.467 1.183 RESID 33 (E): HA 5.205 5.205 5.154 0.051 RESID 33 (E): C 175.049 175.049 175.740 -0.691 RESID 33 (E): CA 54.489 54.489 54.717 -0.228 RESID 33 (E): CB 32.425 32.425 31.536 0.889 RESID 33 (E): H 8.836 8.836 8.542 0.294 RESID 34 (V): N 128.112 128.112 121.807 6.305 RESID 34 (V): HA 4.062 4.062 4.191 -0.129 RESID 34 (V): C 173.620 173.620 176.751 -3.131 RESID 34 (V): CA 61.427 61.427 61.221 0.206 RESID 34 (V): CB 34.690 34.690 33.445 1.245 RESID 34 (V): H 8.615 8.615 8.515 0.100 RESID 35 (D): N 127.319 127.319 125.592 1.727 RESID 35 (D): HA 4.937 4.937 4.317 0.620 RESID 35 (D): C 179.260 179.260 177.933 1.327 RESID 35 (D): CA 61.428 61.428 57.324 4.104 RESID 35 (D): CB 41.858 41.858 40.519 1.339 RESID 35 (D): H 8.458 8.458 8.949 -0.491 RESID 36 (I): N 119.537 119.537 115.557 3.980 RESID 36 (I): HA 4.360 4.360 4.094 0.266 RESID 36 (I): C 176.943 176.943 176.779 0.164 RESID 36 (I): CA 63.681 63.681 63.251 0.430 RESID 36 (I): CB 37.637 37.637 37.157 0.479 RESID 36 (I): H 8.833 8.833 7.835 0.998 RESID 37 (E): N 122.074 122.074 118.856 3.218 RESID 37 (E): HA 4.131 4.131 3.848 0.283 RESID 37 (E): C 177.224 177.224 177.674 -0.450 RESID 37 (E): CA 58.503 58.503 59.218 -0.715 RESID 37 (E): CB 29.312 29.312 29.719 -0.407 RESID 37 (E): H 8.815 8.815 8.219 0.596 RESID 38 (H): N 114.611 114.611 116.069 -1.458 RESID 38 (H): HA 4.846 4.846 4.752 0.094 RESID 38 (H): C 174.168 174.168 175.316 -1.148 RESID 38 (H): CA 55.189 55.189 56.169 -0.980 RESID 38 (H): CB 30.936 30.936 31.951 -1.014 RESID 38 (H): H 7.661 7.661 8.046 -0.385 RESID 39 (N): N 117.944 117.944 119.782 -1.838 RESID 39 (N): HA 4.900 4.900 4.598 0.302 RESID 39 (N): C 173.626 173.626 175.948 -2.322 RESID 39 (N): CA 52.634 52.634 52.155 0.479 RESID 39 (N): CB 39.436 39.436 38.352 1.084 RESID 39 (N): H 7.095 7.095 8.225 -1.130 RESID 40 (R): N 126.603 126.603 127.062 -0.459 RESID 40 (R): HA 4.142 4.142 4.158 -0.016 RESID 40 (R): C 178.292 178.292 177.146 1.146 RESID 40 (R): CA 59.371 59.371 58.815 0.556 RESID 40 (R): CB 29.919 29.919 29.750 0.169 RESID 40 (R): H 8.750 8.750 8.120 0.630 RESID 41 (A): N 122.148 122.148 122.406 -0.258 RESID 41 (A): HA 4.202 4.202 4.090 0.112 RESID 41 (A): C 181.236 181.236 179.176 2.060 RESID 41 (A): CA 55.076 55.076 54.840 0.236 RESID 41 (A): CB 17.795 17.795 17.974 -0.179 RESID 41 (A): H 8.460 8.460 7.854 0.607 RESID 42 (A): N 122.394 122.394 118.916 3.478 RESID 42 (A): HA 4.224 4.224 4.213 0.011 RESID 42 (A): C 178.949 178.949 178.818 0.131 RESID 42 (A): CA 54.423 54.423 53.643 0.780 RESID 42 (A): CB 19.786 19.786 18.718 1.068 RESID 42 (A): H 7.973 7.973 7.972 0.001 RESID 43 (A): N 120.965 120.965 122.149 -1.184 RESID 43 (A): HA 3.788 3.788 4.073 -0.285 RESID 43 (A): C 179.994 179.994 179.641 0.353 RESID 43 (A): CA 56.189 56.189 55.009 1.180 RESID 43 (A): CB 18.033 18.033 18.201 -0.168 RESID 43 (A): H 8.170 8.170 7.588 0.582 RESID 44 (E): N 117.052 117.052 118.821 -1.769 RESID 44 (E): HA 3.953 3.953 4.029 -0.076 RESID 44 (E): C 179.698 179.698 178.625 1.073 RESID 44 (E): CA 58.934 58.934 58.858 0.075 RESID 44 (E): CB 29.126 29.126 29.166 -0.040 RESID 44 (E): H 8.240 8.240 8.484 -0.244 RESID 45 (F): N 122.282 122.282 120.088 2.194 RESID 45 (F): HA 4.232 4.232 4.316 -0.084 RESID 45 (F): C 177.994 177.994 177.169 0.825 RESID 45 (F): CA 61.170 61.170 60.364 0.806 RESID 45 (F): CB 38.225 38.225 38.861 -0.636 RESID 45 (F): H 8.068 8.068 7.440 0.628 RESID 46 (V): N 120.442 120.442 119.725 0.717 RESID 46 (V): HA 2.908 2.908 3.071 -0.163 RESID 46 (V): C 178.852 178.852 177.621 1.231 RESID 46 (V): CA 67.186 67.186 66.874 0.312 RESID 46 (V): CB 31.143 31.143 31.021 0.122 RESID 46 (V): H 8.363 8.363 7.568 0.795 RESID 47 (G): N 105.864 105.864 105.549 0.315 RESID 47 (G): C 176.759 176.759 174.829 1.930 RESID 47 (G): CA 46.690 46.690 47.157 -0.467 RESID 47 (G): H 8.187 8.187 8.099 0.088 RESID 48 (S): N 118.796 118.796 115.020 3.776 RESID 48 (S): HA 4.201 4.201 4.314 -0.113 RESID 48 (S): C 176.571 176.571 175.733 0.838 RESID 48 (S): CA 61.440 61.440 60.621 0.819 RESID 48 (S): CB 62.661 62.661 63.264 -0.603 RESID 48 (S): H 8.045 8.045 7.110 0.935 RESID 49 (V): N 114.967 114.967 116.660 -1.693 RESID 49 (V): HA 4.356 4.356 3.889 0.467 RESID 49 (V): C 175.807 175.807 176.095 -0.288 RESID 49 (V): CA 62.064 62.064 63.225 -1.161 RESID 49 (V): CB 31.110 31.110 31.854 -0.744 RESID 49 (V): H 7.040 7.040 7.202 -0.162 RESID 50 (N): N 119.765 119.765 119.876 -0.111 RESID 50 (N): HA 5.134 5.134 4.657 0.477 RESID 50 (N): C 176.473 176.473 174.878 1.595 RESID 50 (N): CA 53.454 53.454 53.080 0.374 RESID 50 (N): CB 40.815 40.815 39.275 1.540 RESID 50 (N): H 7.364 7.364 7.874 -0.510 RESID 51 (G): N 110.407 110.407 108.244 2.163 RESID 51 (G): C 174.967 174.967 174.674 0.293 RESID 51 (G): CA 47.543 47.543 44.484 3.059 RESID 51 (G): H 8.546 8.546 8.391 0.155 RESID 52 (G): N 106.482 106.482 113.479 -6.997 RESID 52 (G): C 174.134 174.134 174.219 -0.085 RESID 52 (G): CA 44.424 44.424 45.628 -1.204 RESID 52 (G): H 8.810 8.810 8.696 0.114 RESID 53 (N): N 119.129 119.129 122.005 -2.876 RESID 53 (N): HA 4.738 4.738 4.836 -0.098 RESID 53 (N): C 174.828 174.828 174.273 0.555 RESID 53 (N): CA 52.654 52.654 51.955 0.700 RESID 53 (N): CB 40.237 40.237 40.414 -0.177 RESID 53 (N): H 7.330 7.330 8.326 -0.996 RESID 54 (R): N 125.094 125.094 123.288 1.806 RESID 54 (R): HA 4.134 4.134 4.183 -0.049 RESID 54 (R): C 174.863 174.863 175.711 -0.848 RESID 54 (R): CA 55.132 55.132 56.825 -1.693 RESID 54 (R): CB 27.409 27.409 30.496 -3.087 RESID 54 (R): H 8.826 8.826 8.529 0.297 RESID 55 (T): N 117.920 117.920 122.892 -4.972 RESID 55 (T): HA 4.020 4.020 4.521 -0.501 RESID 55 (T): C 172.459 172.459 174.590 -2.131 RESID 55 (T): CA 63.451 63.451 61.569 1.882 RESID 55 (T): CB 69.158 69.158 70.483 -1.325 RESID 55 (T): H 6.994 6.994 8.873 -1.879 RESID 56 (V): N 117.300 117.300 126.090 -8.790 RESID 56 (V): HA 4.735 4.735 4.032 0.703 RESID 56 (V): CA 56.872 56.872 65.895 -9.023 RESID 56 (V): CB 34.378 34.378 30.028 4.350 RESID 56 (V): H 8.172 8.172 8.777 -0.605 RESID 57 (P): HA 5.350 5.350 4.883 0.467 RESID 57 (P): C 176.879 176.879 175.789 1.090 RESID 57 (P): CA 62.246 62.246 62.373 -0.127 RESID 57 (P): CB 34.293 34.293 30.043 4.250 RESID 58 (T): N 120.440 120.440 120.588 -0.148 RESID 58 (T): HA 5.042 5.042 5.007 0.035 RESID 58 (T): C 172.321 172.321 172.985 -0.664 RESID 58 (T): CA 63.449 63.449 62.102 1.347 RESID 58 (T): CB 71.892 71.892 71.739 0.153 RESID 58 (T): H 7.948 7.948 8.733 -0.785 RESID 59 (V): N 126.444 126.444 126.126 0.318 RESID 59 (V): HA 5.095 5.095 4.969 0.126 RESID 59 (V): C 173.176 173.176 173.270 -0.094 RESID 59 (V): CA 60.133 60.133 59.528 0.605 RESID 59 (V): CB 34.117 34.117 35.300 -1.183 RESID 59 (V): H 9.428 9.428 8.951 0.477 RESID 60 (K): N 126.183 126.183 128.020 -1.837 RESID 60 (K): HA 5.379 5.379 5.208 0.171 RESID 60 (K): C 175.404 175.404 175.095 0.309 RESID 60 (K): CA 54.611 54.611 54.507 0.104 RESID 60 (K): CB 37.601 37.601 35.492 2.109 RESID 60 (K): H 9.214 9.214 8.894 0.320 RESID 61 (F): N 126.709 126.709 122.667 4.042 RESID 61 (F): HA 4.736 4.736 4.921 -0.185 RESID 61 (F): C 178.102 178.102 177.506 0.596 RESID 61 (F): CA 58.048 58.048 56.557 1.491 RESID 61 (F): CB 41.221 41.221 41.265 -0.044 RESID 61 (F): H 9.069 9.069 8.360 0.709 RESID 62 (A): N 123.358 123.358 123.685 -0.327 RESID 62 (A): HA 4.134 4.134 4.076 0.058 RESID 62 (A): C 177.754 177.754 178.279 -0.525 RESID 62 (A): CA 54.940 54.940 54.589 0.351 RESID 62 (A): CB 19.243 19.243 18.557 0.686 RESID 62 (A): H 9.728 9.728 8.995 0.733 RESID 63 (D): N 113.412 113.412 118.064 -4.652 RESID 63 (D): HA 4.586 4.586 4.515 0.071 RESID 63 (D): C 177.032 177.032 177.664 -0.632 RESID 63 (D): CA 53.141 53.141 54.145 -1.004 RESID 63 (D): CB 40.040 40.040 40.947 -0.907 RESID 63 (D): H 7.675 7.675 8.121 -0.446 RESID 64 (G): N 109.285 109.285 107.406 1.879 RESID 64 (G): C 173.680 173.680 174.715 -1.035 RESID 64 (G): CA 45.328 45.328 45.140 0.188 RESID 64 (G): H 8.361 8.361 8.205 0.156 RESID 65 (S): N 117.733 117.733 116.266 1.467 RESID 65 (S): HA 4.567 4.567 4.850 -0.283 RESID 65 (S): C 173.595 173.595 173.447 0.148 RESID 65 (S): CA 58.964 58.964 57.004 1.960 RESID 65 (S): CB 64.637 64.637 64.442 0.195 RESID 65 (S): H 8.287 8.287 7.896 0.391 RESID 66 (T): N 106.725 106.725 115.294 -8.569 RESID 66 (T): HA 6.250 6.250 5.394 0.856 RESID 66 (T): C 175.730 175.730 174.051 1.679 RESID 66 (T): CA 59.494 59.494 60.595 -1.101 RESID 66 (T): CB 73.049 73.049 70.932 2.117 RESID 66 (T): H 8.221 8.221 8.064 0.157 RESID 67 (L): N 117.517 117.517 125.606 -8.089 RESID 67 (L): HA 4.868 4.868 4.720 0.148 RESID 67 (L): C 176.030 176.030 176.058 -0.028 RESID 67 (L): CA 54.768 54.768 54.333 0.436 RESID 67 (L): CB 47.406 47.406 43.805 3.601 RESID 67 (L): H 8.763 8.763 9.263 -0.500 RESID 68 (T): N 120.988 120.988 121.587 -0.599 RESID 68 (T): HA 4.616 4.616 4.537 0.079 RESID 68 (T): C 173.201 173.201 173.971 -0.770 RESID 68 (T): CA 62.802 62.802 62.318 0.484 RESID 68 (T): CB 69.226 69.226 69.078 0.148 RESID 68 (T): H 9.226 9.226 8.687 0.539 RESID 69 (N): N 122.679 122.679 122.396 0.283 RESID 69 (N): HA 4.290 4.290 4.529 -0.239 RESID 69 (N): CA 54.466 54.466 53.207 1.259 RESID 69 (N): CB 38.731 38.731 37.623 1.108 RESID 69 (N): H 9.097 9.097 8.230 0.867 RESID 70 (P): HA 4.869 4.869 4.708 0.161 RESID 70 (P): C 177.239 177.239 175.803 1.436 RESID 70 (P): CA 63.057 63.057 62.322 0.735 RESID 70 (P): CB 32.153 32.153 33.388 -1.235 RESID 71 (S): N 115.373 115.373 115.786 -0.413 RESID 71 (S): HA 4.620 4.620 4.591 0.029 RESID 71 (S): C 175.966 175.966 175.803 0.163 RESID 71 (S): CA 56.624 56.624 57.322 -0.698 RESID 71 (S): CB 65.562 65.562 64.489 1.073 RESID 71 (S): H 8.932 8.932 8.818 0.114 RESID 72 (A): N 124.008 124.008 127.945 -3.937 RESID 72 (A): HA 3.763 3.763 3.985 -0.222 RESID 72 (A): C 179.550 179.550 179.173 0.377 RESID 72 (A): CA 55.970 55.970 55.266 0.704 RESID 72 (A): CB 17.873 17.873 18.278 -0.405 RESID 72 (A): H 9.235 9.235 8.943 0.292 RESID 73 (D): N 116.584 116.584 118.252 -1.668 RESID 73 (D): HA 4.330 4.330 4.254 0.076 RESID 73 (D): C 179.219 179.219 178.689 0.530 RESID 73 (D): CA 57.583 57.583 58.583 -1.000 RESID 73 (D): CB 40.300 40.300 40.226 0.074 RESID 73 (D): H 8.277 8.277 8.807 -0.530 RESID 74 (E): N 122.057 122.057 120.083 1.974 RESID 74 (E): HA 4.015 4.015 4.053 -0.038 RESID 74 (E): C 180.045 180.045 179.046 0.999 RESID 74 (E): CA 59.199 59.199 59.126 0.073 RESID 74 (E): CB 30.074 30.074 29.632 0.442 RESID 74 (E): H 7.925 7.925 7.510 0.415 RESID 75 (V): N 120.141 120.141 120.779 -0.638 RESID 75 (V): HA 3.681 3.681 3.814 -0.133 RESID 75 (V): C 177.008 177.008 178.145 -1.137 RESID 75 (V): CA 67.172 67.172 67.069 0.103 RESID 75 (V): CB 31.237 31.237 31.534 -0.297 RESID 75 (V): H 7.885 7.885 8.479 -0.594 RESID 76 (K): N 118.715 118.715 120.099 -1.384 RESID 76 (K): HA 3.827 3.827 3.998 -0.171 RESID 76 (K): C 178.105 178.105 178.714 -0.609 RESID 76 (K): CA 60.397 60.397 59.036 1.361 RESID 76 (K): CB 32.405 32.405 32.021 0.384 RESID 76 (K): H 8.298 8.298 8.488 -0.190 RESID 77 (A): N 118.993 118.993 121.428 -2.435 RESID 77 (A): HA 4.031 4.031 4.020 0.011 RESID 77 (A): C 180.450 180.450 179.743 0.707 RESID 77 (A): CA 54.820 54.820 55.205 -0.385 RESID 77 (A): CB 18.200 18.200 18.378 -0.178 RESID 77 (A): H 7.985 7.985 8.218 -0.233 RESID 78 (K): N 119.952 119.952 118.507 1.445 RESID 78 (K): HA 3.975 3.975 4.019 -0.044 RESID 78 (K): C 177.949 177.949 178.863 -0.914 RESID 78 (K): CA 58.079 58.079 57.993 0.086 RESID 78 (K): CB 31.342 31.342 31.786 -0.444 RESID 78 (K): H 7.480 7.480 8.045 -0.565 RESID 79 (L): N 118.729 118.729 121.605 -2.876 RESID 79 (L): HA 4.036 4.036 4.255 -0.219 RESID 79 (L): C 180.234 180.234 178.121 2.113 RESID 79 (L): CA 58.096 58.096 58.603 -0.507 RESID 79 (L): CB 41.776 41.776 41.989 -0.212 RESID 79 (L): H 8.075 8.075 8.354 -0.279 RESID 80 (V): N 118.567 118.567 115.833 2.734 RESID 80 (V): HA 3.733 3.733 3.682 0.051 RESID 80 (V): C 178.390 178.390 177.492 0.898 RESID 80 (V): CA 65.895 65.895 66.388 -0.492 RESID 80 (V): CB 31.961 31.961 31.075 0.886 RESID 80 (V): H 7.867 7.867 8.335 -0.468 RESID 81 (K): N 121.106 121.106 119.370 1.736 RESID 81 (K): HA 4.092 4.092 4.165 -0.073 RESID 81 (K): C 179.434 179.434 178.528 0.906 RESID 81 (K): CA 58.943 58.943 59.012 -0.069 RESID 81 (K): CB 32.497 32.497 32.292 0.205 RESID 81 (K): H 7.565 7.565 7.551 0.014 RESID 82 (I): N 117.365 117.365 114.956 2.409 RESID 82 (I): HA 3.953 3.953 4.154 -0.201 RESID 82 (I): C 177.482 177.482 177.296 0.186 RESID 82 (I): CA 63.598 63.598 62.377 1.221 RESID 82 (I): CB 38.372 38.372 37.773 0.599 RESID 82 (I): H 8.124 8.124 7.613 0.511 RESID 83 (A): N 123.334 123.334 121.341 1.993 RESID 83 (A): HA 4.279 4.279 4.316 -0.037 RESID 83 (A): C 179.104 179.104 179.350 -0.246 RESID 83 (A): CA 53.851 53.851 53.703 0.148 RESID 83 (A): CB 18.769 18.769 19.854 -1.085 RESID 83 (A): H 7.867 7.867 8.527 -0.660 RESID 84 (G): N 105.962 105.962 107.333 -1.371 RESID 84 (G): C 174.779 174.779 175.506 -0.727 RESID 84 (G): CA 45.847 45.847 46.136 -0.289 RESID 84 (G): H 8.019 8.019 8.580 -0.561 RESID 85 (L): N 120.702 120.702 120.385 0.317 RESID 85 (L): HA 4.275 4.275 4.477 -0.202 RESID 85 (L): C 177.609 177.609 177.140 0.469 RESID 85 (L): CA 55.511 55.511 55.726 -0.215 RESID 85 (L): CB 42.449 42.449 42.561 -0.112 RESID 85 (L): H 7.727 7.727 7.663 0.064 RESID 86 (E): N 120.386 120.386 118.209 2.177 RESID 86 (E): HA 4.154 4.154 4.464 -0.310 RESID 86 (E): C 176.359 176.359 174.459 1.900 RESID 86 (E): CA 56.941 56.941 55.665 1.276 RESID 86 (E): CB 30.180 30.180 32.768 -2.588 RESID 86 (E): H 8.238 8.238 7.692 0.546 RESID 87 (H): N 119.393 119.393 120.782 -1.389 RESID 87 (H): HA 4.590 4.590 4.760 -0.170 RESID 87 (H): C 174.000 174.000 173.943 0.057 RESID 87 (H): CA 56.146 56.146 56.892 -0.746 RESID 87 (H): CB 30.335 30.335 32.622 -2.287 RESID 87 (H): H 8.177 8.177 8.586 -0.409 N HA C CA CB H RESID 3 (T): 0.577 -0.087 0.292 -0.138 1.658 -0.048 RESID 4 (A): -2.122 -0.517 0.960 0.768 -1.247 0.242 RESID 5 (A): -2.857 -0.176 0.094 1.105 -0.514 -0.440 RESID 6 (L): -5.016 0.111 0.484 -0.120 -1.285 0.147 RESID 7 (T): -4.220 -0.145 -0.640 -0.312 1.565 0.099 RESID 8 (I): -1.368 -0.069 -1.593 -0.269 -1.759 0.140 RESID 9 (Y): 3.437 0.751 1.538 -0.463 -0.004 0.136 RESID 10 (T): -1.448 0.153 0.222 -0.564 1.004 0.706 RESID 11 (T): -8.633 0.172 2.133 -0.669 0.894 -1.094 RESID 12 (S): -2.385 -0.225 -0.470 -0.571 -0.830 0.224 RESID 13 (W): -2.131 -0.021 0.197 -1.639 -0.089 -0.188 RESID 14 (C): -6.205 -0.170 ----- -4.818 14.066 -1.431 RESID 16 (Y): ----- -0.001 0.460 -0.108 -0.719 ----- RESID 17 (C): -3.333 -0.197 -1.772 3.083 7.662 0.539 RESID 18 (L): -1.578 0.000 -0.060 0.792 0.023 -0.404 RESID 19 (R): -0.459 0.064 0.539 0.569 0.587 0.086 RESID 20 (L): 2.428 -0.020 -0.027 0.364 -0.746 0.767 RESID 21 (K): -1.720 -0.323 -0.232 1.050 -0.343 -0.344 RESID 22 (T): 0.843 -0.183 0.399 0.256 0.364 -0.180 RESID 23 (A): 1.087 0.146 1.219 0.135 0.658 0.554 RESID 24 (L): 2.133 0.036 0.181 1.216 -2.064 0.397 RESID 25 (T): 4.343 -0.007 1.851 1.168 -0.197 0.305 RESID 26 (A): 2.725 -0.173 0.843 1.310 -0.447 0.527 RESID 27 (N): -1.615 -0.186 -1.637 1.029 0.619 -0.287 RESID 28 (R): -3.505 0.015 1.651 -0.153 -1.385 0.700 RESID 29 (I): 1.615 -0.272 0.639 0.599 -1.096 0.060 RESID 30 (A): -0.833 -0.221 0.289 0.650 0.311 -0.255 RESID 31 (Y): -6.384 0.056 -0.625 0.935 0.807 -0.109 RESID 32 (D): -1.766 0.014 -0.499 0.643 -0.644 -0.390 RESID 33 (E): 1.183 0.051 -0.691 -0.228 0.889 0.294 RESID 34 (V): 6.305 -0.129 -3.131 0.206 1.245 0.100 RESID 35 (D): 1.727 0.620 1.327 4.104 1.339 -0.491 RESID 36 (I): 3.980 0.266 0.164 0.430 0.479 0.998 RESID 37 (E): 3.218 0.283 -0.450 -0.715 -0.407 0.596 RESID 38 (H): -1.458 0.094 -1.148 -0.980 -1.014 -0.385 RESID 39 (N): -1.838 0.302 -2.322 0.479 1.084 -1.130 RESID 40 (R): -0.459 -0.016 1.146 0.556 0.169 0.630 RESID 41 (A): -0.258 0.112 2.060 0.236 -0.179 0.607 RESID 42 (A): 3.478 0.011 0.131 0.780 1.068 0.001 RESID 43 (A): -1.184 -0.285 0.353 1.180 -0.168 0.582 RESID 44 (E): -1.769 -0.076 1.073 0.075 -0.040 -0.244 RESID 45 (F): 2.194 -0.084 0.825 0.806 -0.636 0.628 RESID 46 (V): 0.717 -0.163 1.231 0.312 0.122 0.795 RESID 47 (G): 0.315 ----- 1.930 -0.467 ----- 0.088 RESID 48 (S): 3.776 -0.113 0.838 0.819 -0.603 0.935 RESID 49 (V): -1.693 0.467 -0.288 -1.161 -0.744 -0.162 RESID 50 (N): -0.111 0.477 1.595 0.374 1.540 -0.510 RESID 51 (G): 2.163 ----- 0.293 3.059 ----- 0.155 RESID 52 (G): -6.997 ----- -0.085 -1.204 ----- 0.114 RESID 53 (N): -2.876 -0.098 0.555 0.700 -0.177 -0.996 RESID 54 (R): 1.806 -0.049 -0.848 -1.693 -3.087 0.297 RESID 55 (T): -4.972 -0.501 -2.131 1.882 -1.325 -1.879 RESID 56 (V): -8.790 0.703 ----- -9.023 4.350 -0.605 RESID 57 (P): ----- 0.467 1.090 -0.127 4.250 ----- RESID 58 (T): -0.148 0.035 -0.664 1.347 0.153 -0.785 RESID 59 (V): 0.318 0.126 -0.094 0.605 -1.183 0.477 RESID 60 (K): -1.837 0.171 0.309 0.104 2.109 0.320 RESID 61 (F): 4.042 -0.185 0.596 1.491 -0.044 0.709 RESID 62 (A): -0.327 0.058 -0.525 0.351 0.686 0.733 RESID 63 (D): -4.652 0.071 -0.632 -1.004 -0.907 -0.446 RESID 64 (G): 1.879 ----- -1.035 0.188 ----- 0.156 RESID 65 (S): 1.467 -0.283 0.148 1.960 0.195 0.391 RESID 66 (T): -8.569 0.856 1.679 -1.101 2.117 0.157 RESID 67 (L): -8.089 0.148 -0.028 0.436 3.601 -0.500 RESID 68 (T): -0.599 0.079 -0.770 0.484 0.148 0.539 RESID 69 (N): 0.283 -0.239 ----- 1.259 1.108 0.867 RESID 70 (P): ----- 0.161 1.436 0.735 -1.235 ----- RESID 71 (S): -0.413 0.029 0.163 -0.698 1.073 0.114 RESID 72 (A): -3.937 -0.222 0.377 0.704 -0.405 0.292 RESID 73 (D): -1.668 0.076 0.530 -1.000 0.074 -0.530 RESID 74 (E): 1.974 -0.038 0.999 0.073 0.442 0.415 RESID 75 (V): -0.638 -0.133 -1.137 0.103 -0.297 -0.594 RESID 76 (K): -1.384 -0.171 -0.609 1.361 0.384 -0.190 RESID 77 (A): -2.435 0.011 0.707 -0.385 -0.178 -0.233 RESID 78 (K): 1.445 -0.044 -0.914 0.086 -0.444 -0.565 RESID 79 (L): -2.876 -0.219 2.113 -0.507 -0.212 -0.279 RESID 80 (V): 2.734 0.051 0.898 -0.492 0.886 -0.468 RESID 81 (K): 1.736 -0.073 0.906 -0.069 0.205 0.014 RESID 82 (I): 2.409 -0.201 0.186 1.221 0.599 0.511 RESID 83 (A): 1.993 -0.037 -0.246 0.148 -1.085 -0.660 RESID 84 (G): -1.371 ----- -0.727 -0.289 ----- -0.561 RESID 85 (L): 0.317 -0.202 0.469 -0.215 -0.112 0.064 RESID 86 (E): 2.177 -0.310 1.900 1.276 -2.588 0.546 RESID 87 (H): -1.389 -0.170 0.057 -0.746 -2.287 -0.409 DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 81 Average Difference: 0.710 +/- 3.183 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 90 Average Difference: -0.019 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 82 Average Difference: -0.210 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.517 ppm Count: 85 Average Difference: -0.177 +/- 1.516 ppm DATA CS_STAT_INFO CB RMS: 2.205 ppm Count: 80 Average Difference: -0.326 +/- 2.194 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 81 Average Difference: -0.012 +/- 0.562 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.394 -0.199 RESID 2 (V): C 175.805 175.805 175.832 -0.027 RESID 2 (V): CA 62.388 62.388 61.933 0.455 RESID 2 (V): CB 32.777 32.777 31.954 0.823 RESID 3 (T): N 119.229 119.229 122.556 -3.327 RESID 3 (T): HA 4.259 4.259 3.889 0.370 RESID 3 (T): C 173.761 173.761 173.747 0.014 RESID 3 (T): CA 61.673 61.673 64.893 -3.220 RESID 3 (T): CB 69.846 69.846 67.855 1.992 RESID 3 (T): H 8.256 8.256 8.867 -0.611 RESID 4 (A): N 126.635 126.635 124.293 2.342 RESID 4 (A): HA 4.154 4.154 4.371 -0.217 RESID 4 (A): C 177.002 177.002 176.955 0.047 RESID 4 (A): CA 52.159 52.159 51.915 0.244 RESID 4 (A): CB 19.512 19.512 19.734 -0.222 RESID 4 (A): H 8.367 8.367 7.552 0.815 RESID 5 (A): N 123.621 123.621 125.865 -2.244 RESID 5 (A): HA 4.267 4.267 4.229 0.038 RESID 5 (A): C 176.288 176.288 176.912 -0.624 RESID 5 (A): CA 52.894 52.894 53.107 -0.213 RESID 5 (A): CB 19.494 19.494 19.470 0.024 RESID 5 (A): H 8.374 8.374 8.597 -0.223 RESID 6 (L): N 115.731 115.731 117.186 -1.455 RESID 6 (L): HA 4.648 4.648 4.719 -0.071 RESID 6 (L): C 175.007 175.007 175.808 -0.801 RESID 6 (L): CA 54.263 54.263 54.018 0.245 RESID 6 (L): CB 44.224 44.224 44.364 -0.140 RESID 6 (L): H 7.478 7.478 7.457 0.021 RESID 7 (T): N 119.383 119.383 120.734 -1.351 RESID 7 (T): HA 4.906 4.906 4.906 -0.000 RESID 7 (T): C 172.657 172.657 173.293 -0.636 RESID 7 (T): CA 61.586 61.586 61.948 -0.362 RESID 7 (T): CB 70.917 70.917 69.428 1.489 RESID 7 (T): H 8.342 8.342 8.766 -0.424 RESID 8 (I): N 124.711 124.711 126.602 -1.891 RESID 8 (I): HA 4.575 4.575 4.704 -0.129 RESID 8 (I): C 172.650 172.650 174.574 -1.924 RESID 8 (I): CA 59.206 59.206 59.554 -0.348 RESID 8 (I): CB 40.150 40.150 40.957 -0.807 RESID 8 (I): H 9.050 9.050 9.197 -0.147 RESID 9 (Y): N 128.517 128.517 127.716 0.801 RESID 9 (Y): HA 5.425 5.425 4.621 0.804 RESID 9 (Y): C 176.445 176.445 174.585 1.860 RESID 9 (Y): CA 57.397 57.397 58.002 -0.605 RESID 9 (Y): CB 39.232 39.232 37.997 1.235 RESID 9 (Y): H 9.094 9.094 9.133 -0.039 RESID 10 (T): N 112.214 112.214 114.948 -2.734 RESID 10 (T): HA 4.778 4.778 4.613 0.165 RESID 10 (T): C 173.410 173.410 173.204 0.206 RESID 10 (T): CA 59.893 59.893 59.988 -0.095 RESID 10 (T): CB 72.063 72.063 71.884 0.179 RESID 10 (T): H 8.824 8.824 8.062 0.762 RESID 11 (T): N 103.866 103.866 113.556 -9.690 RESID 11 (T): HA 4.585 4.585 4.553 0.032 RESID 11 (T): C 176.335 176.335 175.708 0.627 RESID 11 (T): CA 60.389 60.389 59.565 0.824 RESID 11 (T): CB 72.584 72.584 71.218 1.366 RESID 11 (T): H 6.667 6.667 8.101 -1.434 RESID 12 (S): N 116.991 116.991 115.121 1.870 RESID 12 (S): HA 4.134 4.134 4.563 -0.429 RESID 12 (S): C 174.863 174.863 174.853 0.010 RESID 12 (S): CA 61.183 61.183 59.447 1.736 RESID 12 (S): CB 62.845 62.845 63.300 -0.455 RESID 12 (S): H 9.561 9.561 9.196 0.365 RESID 13 (W): N 117.675 117.675 120.914 -3.239 RESID 13 (W): HA 4.775 4.775 4.789 -0.014 RESID 13 (W): C 175.144 175.144 176.060 -0.916 RESID 13 (W): CA 54.555 54.555 55.961 -1.406 RESID 13 (W): CB 28.292 28.292 27.857 0.435 RESID 13 (W): H 6.996 6.996 8.118 -1.122 RESID 14 (C): N 120.513 120.513 113.590 6.923 RESID 14 (C): HA 4.498 4.498 5.120 -0.622 RESID 14 (C): CA 53.859 53.859 56.642 -2.783 RESID 14 (C): CB 44.419 44.419 31.071 13.348 RESID 14 (C): H 6.755 6.755 7.393 -0.638 RESID 16 (Y): HA 4.377 4.377 4.437 -0.060 RESID 16 (Y): C 177.495 177.495 177.141 0.354 RESID 16 (Y): CA 60.662 60.662 58.152 2.510 RESID 16 (Y): CB 37.852 37.852 36.213 1.639 RESID 17 (C): N 114.160 114.160 115.625 -1.465 RESID 17 (C): HA 3.923 3.923 3.961 -0.038 RESID 17 (C): C 174.680 174.680 176.700 -2.020 RESID 17 (C): CA 65.302 65.302 60.644 4.658 RESID 17 (C): CB 33.986 33.986 26.348 7.638 RESID 17 (C): H 8.495 8.495 8.340 0.155 RESID 18 (L): N 119.295 119.295 122.338 -3.043 RESID 18 (L): HA 4.031 4.031 3.991 0.040 RESID 18 (L): C 179.001 179.001 179.335 -0.334 RESID 18 (L): CA 58.234 58.234 58.114 0.120 RESID 18 (L): CB 41.205 41.205 41.183 0.022 RESID 18 (L): H 7.311 7.311 7.509 -0.198 RESID 19 (R): N 119.771 119.771 119.530 0.241 RESID 19 (R): HA 3.998 3.998 4.074 -0.076 RESID 19 (R): C 178.949 178.949 178.895 0.054 RESID 19 (R): CA 59.597 59.597 58.299 1.298 RESID 19 (R): CB 30.006 30.006 29.363 0.643 RESID 19 (R): H 7.469 7.469 7.592 -0.123 RESID 20 (L): N 120.802 120.802 120.909 -0.107 RESID 20 (L): HA 4.097 4.097 4.067 0.030 RESID 20 (L): C 177.928 177.928 177.968 -0.040 RESID 20 (L): CA 57.757 57.757 57.707 0.050 RESID 20 (L): CB 40.940 40.940 41.759 -0.819 RESID 20 (L): H 8.150 8.150 7.521 0.629 RESID 21 (K): N 117.910 117.910 119.173 -1.263 RESID 21 (K): HA 3.280 3.280 3.570 -0.290 RESID 21 (K): C 178.851 178.851 178.809 0.042 RESID 21 (K): CA 61.353 61.353 60.096 1.258 RESID 21 (K): CB 31.698 31.698 32.290 -0.592 RESID 21 (K): H 7.854 7.854 8.296 -0.442 RESID 22 (T): N 115.451 115.451 112.528 2.923 RESID 22 (T): HA 3.889 3.889 4.160 -0.271 RESID 22 (T): C 176.571 176.571 176.290 0.281 RESID 22 (T): CA 66.849 66.849 65.450 1.399 RESID 22 (T): CB 68.793 68.793 68.274 0.519 RESID 22 (T): H 8.125 8.125 8.159 -0.034 RESID 23 (A): N 125.218 125.218 124.662 0.556 RESID 23 (A): HA 4.274 4.274 4.089 0.185 RESID 23 (A): C 180.948 180.948 179.571 1.377 RESID 23 (A): CA 55.003 55.003 54.984 0.019 RESID 23 (A): CB 18.842 18.842 18.105 0.737 RESID 23 (A): H 7.892 7.892 7.598 0.294 RESID 24 (L): N 120.007 120.007 117.843 2.164 RESID 24 (L): HA 4.018 4.018 3.906 0.112 RESID 24 (L): C 179.738 179.738 179.292 0.446 RESID 24 (L): CA 58.807 58.807 57.863 0.944 RESID 24 (L): CB 39.814 39.814 41.349 -1.536 RESID 24 (L): H 8.775 8.775 8.430 0.345 RESID 25 (T): N 118.777 118.777 116.065 2.712 RESID 25 (T): HA 4.175 4.175 4.134 0.041 RESID 25 (T): C 178.539 178.539 177.215 1.324 RESID 25 (T): CA 67.138 67.138 66.646 0.492 RESID 25 (T): CB 68.679 68.679 68.496 0.183 RESID 25 (T): H 8.636 8.636 7.955 0.681 RESID 26 (A): N 126.122 126.122 124.299 1.823 RESID 26 (A): HA 4.188 4.188 4.196 -0.008 RESID 26 (A): C 178.536 178.536 179.013 -0.477 RESID 26 (A): CA 55.134 55.134 54.633 0.500 RESID 26 (A): CB 17.887 17.887 18.375 -0.488 RESID 26 (A): H 8.357 8.357 8.402 -0.045 RESID 27 (N): N 114.755 114.755 114.186 0.569 RESID 27 (N): HA 4.697 4.697 4.753 -0.056 RESID 27 (N): C 172.751 172.751 174.874 -2.123 RESID 27 (N): CA 53.712 53.712 53.396 0.316 RESID 27 (N): CB 40.648 40.648 39.112 1.536 RESID 27 (N): H 7.456 7.456 7.833 -0.377 RESID 28 (R): N 115.444 115.444 115.129 0.315 RESID 28 (R): HA 3.934 3.934 3.922 0.012 RESID 28 (R): C 175.075 175.075 175.034 0.041 RESID 28 (R): CA 57.091 57.091 57.143 -0.052 RESID 28 (R): CB 26.393 26.393 27.479 -1.086 RESID 28 (R): H 8.183 8.183 7.548 0.635 RESID 29 (I): N 120.976 120.976 120.753 0.223 RESID 29 (I): HA 4.079 4.079 4.196 -0.117 RESID 29 (I): C 175.050 175.050 174.775 0.275 RESID 29 (I): CA 60.664 60.664 60.848 -0.184 RESID 29 (I): CB 38.695 38.695 38.287 0.408 RESID 29 (I): H 8.004 8.004 8.150 -0.146 RESID 30 (A): N 131.099 131.099 130.988 0.111 RESID 30 (A): HA 4.168 4.168 4.333 -0.165 RESID 30 (A): C 176.360 176.360 175.426 0.934 RESID 30 (A): CA 51.819 51.819 52.009 -0.190 RESID 30 (A): CB 19.641 19.641 20.090 -0.449 RESID 30 (A): H 8.329 8.329 8.459 -0.130 RESID 31 (Y): N 114.363 114.363 116.780 -2.417 RESID 31 (Y): HA 5.133 5.133 4.849 0.284 RESID 31 (Y): C 173.470 173.470 173.324 0.146 RESID 31 (Y): CA 55.522 55.522 55.350 0.172 RESID 31 (Y): CB 41.184 41.184 40.822 0.362 RESID 31 (Y): H 7.509 7.509 7.585 -0.076 RESID 32 (D): N 120.754 120.754 123.400 -2.646 RESID 32 (D): HA 4.926 4.926 4.878 0.048 RESID 32 (D): C 174.611 174.611 175.320 -0.709 RESID 32 (D): CA 52.875 52.875 53.603 -0.728 RESID 32 (D): CB 42.843 42.843 43.365 -0.522 RESID 32 (D): H 8.517 8.517 8.664 -0.147 RESID 33 (E): N 124.650 124.650 121.095 3.555 RESID 33 (E): HA 5.205 5.205 5.255 -0.050 RESID 33 (E): C 175.049 175.049 175.989 -0.940 RESID 33 (E): CA 54.489 54.489 54.841 -0.352 RESID 33 (E): CB 32.425 32.425 31.202 1.223 RESID 33 (E): H 8.836 8.836 8.555 0.281 RESID 34 (V): N 128.112 128.112 122.275 5.837 RESID 34 (V): HA 4.062 4.062 4.073 -0.011 RESID 34 (V): C 173.620 173.620 176.702 -3.082 RESID 34 (V): CA 61.427 61.427 61.383 0.044 RESID 34 (V): CB 34.690 34.690 32.688 2.002 RESID 34 (V): H 8.615 8.615 8.136 0.479 RESID 35 (D): N 127.319 127.319 124.056 3.263 RESID 35 (D): HA 4.937 4.937 4.389 0.548 RESID 35 (D): C 179.260 179.260 177.632 1.628 RESID 35 (D): CA 61.428 61.428 56.079 5.349 RESID 35 (D): CB 41.858 41.858 40.802 1.056 RESID 35 (D): H 8.458 8.458 8.822 -0.364 RESID 36 (I): N 119.537 119.537 115.423 4.114 RESID 36 (I): HA 4.360 4.360 4.083 0.277 RESID 36 (I): C 176.943 176.943 176.979 -0.036 RESID 36 (I): CA 63.681 63.681 63.773 -0.092 RESID 36 (I): CB 37.637 37.637 37.378 0.259 RESID 36 (I): H 8.833 8.833 7.953 0.880 RESID 37 (E): N 122.074 122.074 118.495 3.579 RESID 37 (E): HA 4.131 4.131 3.755 0.376 RESID 37 (E): C 177.224 177.224 177.388 -0.164 RESID 37 (E): CA 58.503 58.503 58.531 -0.028 RESID 37 (E): CB 29.312 29.312 29.589 -0.277 RESID 37 (E): H 8.815 8.815 8.346 0.469 RESID 38 (H): N 114.611 114.611 114.262 0.349 RESID 38 (H): HA 4.846 4.846 4.797 0.049 RESID 38 (H): C 174.168 174.168 175.310 -1.142 RESID 38 (H): CA 55.189 55.189 57.005 -1.816 RESID 38 (H): CB 30.936 30.936 31.775 -0.839 RESID 38 (H): H 7.661 7.661 8.257 -0.596 RESID 39 (N): N 117.944 117.944 120.014 -2.070 RESID 39 (N): HA 4.900 4.900 4.752 0.148 RESID 39 (N): C 173.626 173.626 176.275 -2.649 RESID 39 (N): CA 52.634 52.634 52.975 -0.341 RESID 39 (N): CB 39.436 39.436 38.373 1.063 RESID 39 (N): H 7.095 7.095 8.277 -1.182 RESID 40 (R): N 126.603 126.603 126.963 -0.360 RESID 40 (R): HA 4.142 4.142 4.217 -0.075 RESID 40 (R): C 178.292 178.292 177.010 1.282 RESID 40 (R): CA 59.371 59.371 58.752 0.619 RESID 40 (R): CB 29.919 29.919 29.792 0.127 RESID 40 (R): H 8.750 8.750 8.585 0.165 RESID 41 (A): N 122.148 122.148 123.688 -1.540 RESID 41 (A): HA 4.202 4.202 4.228 -0.026 RESID 41 (A): C 181.236 181.236 179.493 1.743 RESID 41 (A): CA 55.076 55.076 54.857 0.219 RESID 41 (A): CB 17.795 17.795 18.168 -0.373 RESID 41 (A): H 8.460 8.460 8.096 0.364 RESID 42 (A): N 122.394 122.394 120.155 2.239 RESID 42 (A): HA 4.224 4.224 4.208 0.016 RESID 42 (A): C 178.949 178.949 179.222 -0.273 RESID 42 (A): CA 54.423 54.423 54.354 0.069 RESID 42 (A): CB 19.786 19.786 18.332 1.454 RESID 42 (A): H 7.973 7.973 8.418 -0.445 RESID 43 (A): N 120.965 120.965 121.690 -0.725 RESID 43 (A): HA 3.788 3.788 4.115 -0.327 RESID 43 (A): C 179.994 179.994 179.793 0.201 RESID 43 (A): CA 56.189 56.189 55.249 0.940 RESID 43 (A): CB 18.033 18.033 18.222 -0.189 RESID 43 (A): H 8.170 8.170 7.653 0.517 RESID 44 (E): N 117.052 117.052 118.160 -1.108 RESID 44 (E): HA 3.953 3.953 4.157 -0.204 RESID 44 (E): C 179.698 179.698 178.881 0.817 RESID 44 (E): CA 58.934 58.934 58.704 0.230 RESID 44 (E): CB 29.126 29.126 29.458 -0.332 RESID 44 (E): H 8.240 8.240 7.803 0.437 RESID 45 (F): N 122.282 122.282 121.981 0.301 RESID 45 (F): HA 4.232 4.232 4.322 -0.090 RESID 45 (F): C 177.994 177.994 176.983 1.011 RESID 45 (F): CA 61.170 61.170 60.675 0.495 RESID 45 (F): CB 38.225 38.225 39.093 -0.868 RESID 45 (F): H 8.068 8.068 7.540 0.528 RESID 46 (V): N 120.442 120.442 119.165 1.277 RESID 46 (V): HA 2.908 2.908 2.938 -0.030 RESID 46 (V): C 178.852 178.852 177.741 1.111 RESID 46 (V): CA 67.186 67.186 66.777 0.409 RESID 46 (V): CB 31.143 31.143 31.196 -0.053 RESID 46 (V): H 8.363 8.363 8.064 0.299 RESID 47 (G): N 105.864 105.864 105.591 0.273 RESID 47 (G): C 176.759 176.759 175.999 0.760 RESID 47 (G): CA 46.690 46.690 47.411 -0.722 RESID 47 (G): H 8.187 8.187 7.761 0.426 RESID 48 (S): N 118.796 118.796 117.554 1.242 RESID 48 (S): HA 4.201 4.201 4.165 0.036 RESID 48 (S): C 176.571 176.571 176.223 0.348 RESID 48 (S): CA 61.440 61.440 61.967 -0.527 RESID 48 (S): CB 62.661 62.661 63.129 -0.468 RESID 48 (S): H 8.045 8.045 7.598 0.447 RESID 49 (V): N 114.967 114.967 116.499 -1.532 RESID 49 (V): HA 4.356 4.356 3.698 0.658 RESID 49 (V): C 175.807 175.807 176.248 -0.441 RESID 49 (V): CA 62.064 62.064 63.827 -1.763 RESID 49 (V): CB 31.110 31.110 31.123 -0.013 RESID 49 (V): H 7.040 7.040 7.419 -0.379 RESID 50 (N): N 119.765 119.765 116.846 2.919 RESID 50 (N): HA 5.134 5.134 4.534 0.600 RESID 50 (N): C 176.473 176.473 175.929 0.544 RESID 50 (N): CA 53.454 53.454 54.788 -1.334 RESID 50 (N): CB 40.815 40.815 39.781 1.034 RESID 50 (N): H 7.364 7.364 7.604 -0.240 RESID 51 (G): N 110.407 110.407 105.557 4.850 RESID 51 (G): C 174.967 174.967 173.565 1.402 RESID 51 (G): CA 47.543 47.543 44.912 2.631 RESID 51 (G): H 8.546 8.546 8.229 0.317 RESID 52 (G): N 106.482 106.482 109.979 -3.497 RESID 52 (G): C 174.134 174.134 174.573 -0.439 RESID 52 (G): CA 44.424 44.424 44.939 -0.515 RESID 52 (G): H 8.810 8.810 8.405 0.405 RESID 53 (N): N 119.129 119.129 118.329 0.800 RESID 53 (N): HA 4.738 4.738 4.891 -0.153 RESID 53 (N): C 174.828 174.828 174.644 0.184 RESID 53 (N): CA 52.654 52.654 52.146 0.508 RESID 53 (N): CB 40.237 40.237 39.981 0.256 RESID 53 (N): H 7.330 7.330 7.972 -0.642 RESID 54 (R): N 125.094 125.094 122.471 2.623 RESID 54 (R): HA 4.134 4.134 4.477 -0.343 RESID 54 (R): C 174.863 174.863 175.826 -0.963 RESID 54 (R): CA 55.132 55.132 56.498 -1.365 RESID 54 (R): CB 27.409 27.409 31.126 -3.717 RESID 54 (R): H 8.826 8.826 8.546 0.280 RESID 55 (T): N 117.920 117.920 118.449 -0.529 RESID 55 (T): HA 4.020 4.020 4.772 -0.752 RESID 55 (T): C 172.459 172.459 174.066 -1.607 RESID 55 (T): CA 63.451 63.451 60.570 2.881 RESID 55 (T): CB 69.158 69.158 71.835 -2.677 RESID 55 (T): H 6.994 6.994 9.054 -2.060 RESID 56 (V): N 117.300 117.300 122.167 -4.867 RESID 56 (V): HA 4.735 4.735 4.320 0.415 RESID 56 (V): CA 56.872 56.872 65.098 -8.226 RESID 56 (V): CB 34.378 34.378 30.433 3.946 RESID 56 (V): H 8.172 8.172 9.145 -0.973 RESID 57 (P): HA 5.350 5.350 4.861 0.489 RESID 57 (P): C 176.879 176.879 175.583 1.296 RESID 57 (P): CA 62.246 62.246 62.650 -0.404 RESID 57 (P): CB 34.293 34.293 29.850 4.443 RESID 58 (T): N 120.440 120.440 121.134 -0.694 RESID 58 (T): HA 5.042 5.042 5.169 -0.127 RESID 58 (T): C 172.321 172.321 172.841 -0.520 RESID 58 (T): CA 63.449 63.449 61.515 1.934 RESID 58 (T): CB 71.892 71.892 71.841 0.051 RESID 58 (T): H 7.948 7.948 8.401 -0.453 RESID 59 (V): N 126.444 126.444 126.394 0.050 RESID 59 (V): HA 5.095 5.095 4.841 0.254 RESID 59 (V): C 173.176 173.176 173.253 -0.077 RESID 59 (V): CA 60.133 60.133 59.267 0.866 RESID 59 (V): CB 34.117 34.117 34.800 -0.683 RESID 59 (V): H 9.428 9.428 9.273 0.155 RESID 60 (K): N 126.183 126.183 129.845 -3.662 RESID 60 (K): HA 5.379 5.379 5.083 0.296 RESID 60 (K): C 175.404 175.404 175.448 -0.044 RESID 60 (K): CA 54.611 54.611 54.648 -0.037 RESID 60 (K): CB 37.601 37.601 34.335 3.266 RESID 60 (K): H 9.214 9.214 8.974 0.240 RESID 61 (F): N 126.709 126.709 124.574 2.135 RESID 61 (F): HA 4.736 4.736 5.147 -0.411 RESID 61 (F): C 178.102 178.102 177.422 0.680 RESID 61 (F): CA 58.048 58.048 57.602 0.446 RESID 61 (F): CB 41.221 41.221 40.755 0.466 RESID 61 (F): H 9.069 9.069 9.463 -0.394 RESID 62 (A): N 123.358 123.358 125.208 -1.850 RESID 62 (A): HA 4.134 4.134 4.099 0.035 RESID 62 (A): C 177.754 177.754 177.892 -0.138 RESID 62 (A): CA 54.940 54.940 54.741 0.199 RESID 62 (A): CB 19.243 19.243 18.477 0.766 RESID 62 (A): H 9.728 9.728 8.642 1.086 RESID 63 (D): N 113.412 113.412 116.826 -3.414 RESID 63 (D): HA 4.586 4.586 4.510 0.076 RESID 63 (D): C 177.032 177.032 177.332 -0.300 RESID 63 (D): CA 53.141 53.141 54.565 -1.424 RESID 63 (D): CB 40.040 40.040 41.065 -1.025 RESID 63 (D): H 7.675 7.675 8.103 -0.428 RESID 64 (G): N 109.285 109.285 107.526 1.759 RESID 64 (G): C 173.680 173.680 174.276 -0.596 RESID 64 (G): CA 45.328 45.328 44.869 0.459 RESID 64 (G): H 8.361 8.361 8.006 0.355 RESID 65 (S): N 117.733 117.733 117.383 0.350 RESID 65 (S): HA 4.567 4.567 4.586 -0.019 RESID 65 (S): C 173.595 173.595 174.194 -0.599 RESID 65 (S): CA 58.964 58.964 59.507 -0.543 RESID 65 (S): CB 64.637 64.637 63.742 0.895 RESID 65 (S): H 8.287 8.287 8.131 0.156 RESID 66 (T): N 106.725 106.725 115.006 -8.281 RESID 66 (T): HA 6.250 6.250 5.439 0.811 RESID 66 (T): C 175.730 175.730 174.124 1.606 RESID 66 (T): CA 59.494 59.494 60.313 -0.819 RESID 66 (T): CB 73.049 73.049 71.361 1.688 RESID 66 (T): H 8.221 8.221 8.282 -0.061 RESID 67 (L): N 117.517 117.517 126.221 -8.704 RESID 67 (L): HA 4.868 4.868 4.790 0.078 RESID 67 (L): C 176.030 176.030 175.697 0.333 RESID 67 (L): CA 54.768 54.768 54.439 0.329 RESID 67 (L): CB 47.406 47.406 45.785 1.621 RESID 67 (L): H 8.763 8.763 9.286 -0.523 RESID 68 (T): N 120.988 120.988 121.474 -0.486 RESID 68 (T): HA 4.616 4.616 4.503 0.113 RESID 68 (T): C 173.201 173.201 173.804 -0.603 RESID 68 (T): CA 62.802 62.802 62.495 0.307 RESID 68 (T): CB 69.226 69.226 69.258 -0.032 RESID 68 (T): H 9.226 9.226 8.652 0.574 RESID 69 (N): N 122.679 122.679 122.452 0.227 RESID 69 (N): HA 4.290 4.290 4.443 -0.153 RESID 69 (N): CA 54.466 54.466 53.507 0.959 RESID 69 (N): CB 38.731 38.731 37.568 1.163 RESID 69 (N): H 9.097 9.097 8.433 0.664 RESID 70 (P): HA 4.869 4.869 4.615 0.254 RESID 70 (P): C 177.239 177.239 175.884 1.355 RESID 70 (P): CA 63.057 63.057 62.156 0.901 RESID 70 (P): CB 32.153 32.153 33.312 -1.159 RESID 71 (S): N 115.373 115.373 115.915 -0.542 RESID 71 (S): HA 4.620 4.620 4.598 0.022 RESID 71 (S): C 175.966 175.966 175.774 0.192 RESID 71 (S): CA 56.624 56.624 57.065 -0.441 RESID 71 (S): CB 65.562 65.562 64.783 0.779 RESID 71 (S): H 8.932 8.932 8.898 0.034 RESID 72 (A): N 124.008 124.008 126.906 -2.898 RESID 72 (A): HA 3.763 3.763 3.991 -0.228 RESID 72 (A): C 179.550 179.550 179.382 0.168 RESID 72 (A): CA 55.970 55.970 55.176 0.794 RESID 72 (A): CB 17.873 17.873 18.511 -0.638 RESID 72 (A): H 9.235 9.235 8.854 0.381 RESID 73 (D): N 116.584 116.584 117.103 -0.519 RESID 73 (D): HA 4.330 4.330 4.343 -0.013 RESID 73 (D): C 179.219 179.219 178.224 0.995 RESID 73 (D): CA 57.583 57.583 57.299 0.284 RESID 73 (D): CB 40.300 40.300 40.652 -0.352 RESID 73 (D): H 8.277 8.277 8.806 -0.529 RESID 74 (E): N 122.057 122.057 119.382 2.675 RESID 74 (E): HA 4.015 4.015 4.050 -0.035 RESID 74 (E): C 180.045 180.045 179.020 1.025 RESID 74 (E): CA 59.199 59.199 59.018 0.181 RESID 74 (E): CB 30.074 30.074 29.645 0.429 RESID 74 (E): H 7.925 7.925 7.542 0.383 RESID 75 (V): N 120.141 120.141 120.025 0.116 RESID 75 (V): HA 3.681 3.681 3.805 -0.124 RESID 75 (V): C 177.008 177.008 177.483 -0.475 RESID 75 (V): CA 67.172 67.172 66.707 0.465 RESID 75 (V): CB 31.237 31.237 31.585 -0.349 RESID 75 (V): H 7.885 7.885 7.995 -0.110 RESID 76 (K): N 118.715 118.715 120.418 -1.703 RESID 76 (K): HA 3.827 3.827 3.917 -0.090 RESID 76 (K): C 178.105 178.105 178.424 -0.319 RESID 76 (K): CA 60.397 60.397 59.862 0.535 RESID 76 (K): CB 32.405 32.405 32.377 0.028 RESID 76 (K): H 8.298 8.298 8.264 0.034 RESID 77 (A): N 118.993 118.993 118.976 0.017 RESID 77 (A): HA 4.031 4.031 4.069 -0.038 RESID 77 (A): C 180.450 180.450 179.204 1.246 RESID 77 (A): CA 54.820 54.820 54.681 0.139 RESID 77 (A): CB 18.200 18.200 18.420 -0.220 RESID 77 (A): H 7.985 7.985 7.871 0.114 RESID 78 (K): N 119.952 119.952 119.037 0.915 RESID 78 (K): HA 3.975 3.975 4.119 -0.144 RESID 78 (K): C 177.949 177.949 178.550 -0.601 RESID 78 (K): CA 58.079 58.079 57.912 0.167 RESID 78 (K): CB 31.342 31.342 31.886 -0.544 RESID 78 (K): H 7.480 7.480 7.561 -0.081 RESID 79 (L): N 118.729 118.729 120.428 -1.699 RESID 79 (L): HA 4.036 4.036 4.154 -0.118 RESID 79 (L): C 180.234 180.234 179.415 0.819 RESID 79 (L): CA 58.096 58.096 58.163 -0.067 RESID 79 (L): CB 41.776 41.776 40.878 0.898 RESID 79 (L): H 8.075 8.075 8.180 -0.105 RESID 80 (V): N 118.567 118.567 115.101 3.466 RESID 80 (V): HA 3.733 3.733 3.697 0.036 RESID 80 (V): C 178.390 178.390 176.917 1.473 RESID 80 (V): CA 65.895 65.895 66.458 -0.563 RESID 80 (V): CB 31.961 31.961 30.923 1.038 RESID 80 (V): H 7.867 7.867 7.701 0.166 RESID 81 (K): N 121.106 121.106 119.794 1.312 RESID 81 (K): HA 4.092 4.092 4.421 -0.329 RESID 81 (K): C 179.434 179.434 179.189 0.245 RESID 81 (K): CA 58.943 58.943 58.468 0.475 RESID 81 (K): CB 32.497 32.497 32.497 0.000 RESID 81 (K): H 7.565 7.565 7.181 0.384 RESID 82 (I): N 117.365 117.365 115.952 1.413 RESID 82 (I): HA 3.953 3.953 4.008 -0.055 RESID 82 (I): C 177.482 177.482 176.462 1.020 RESID 82 (I): CA 63.598 63.598 62.464 1.135 RESID 82 (I): CB 38.372 38.372 37.301 1.071 RESID 82 (I): H 8.124 8.124 8.479 -0.355 RESID 83 (A): N 123.334 123.334 121.069 2.265 RESID 83 (A): HA 4.279 4.279 4.341 -0.062 RESID 83 (A): C 179.104 179.104 178.399 0.705 RESID 83 (A): CA 53.851 53.851 52.239 1.612 RESID 83 (A): CB 18.769 18.769 19.409 -0.640 RESID 83 (A): H 7.867 7.867 7.462 0.405 RESID 84 (G): N 105.962 105.962 106.834 -0.872 RESID 84 (G): C 174.779 174.779 173.351 1.428 RESID 84 (G): CA 45.847 45.847 45.566 0.281 RESID 84 (G): H 8.019 8.019 7.811 0.208 RESID 85 (L): N 120.702 120.702 120.228 0.474 RESID 85 (L): HA 4.275 4.275 4.416 -0.141 RESID 85 (L): C 177.609 177.609 176.984 0.625 RESID 85 (L): CA 55.511 55.511 55.720 -0.209 RESID 85 (L): CB 42.449 42.449 42.865 -0.416 RESID 85 (L): H 7.727 7.727 7.431 0.295 RESID 86 (E): N 120.386 120.386 118.213 2.173 RESID 86 (E): HA 4.154 4.154 4.284 -0.130 RESID 86 (E): C 176.359 176.359 175.506 0.853 RESID 86 (E): CA 56.941 56.941 56.853 0.088 RESID 86 (E): CB 30.180 30.180 30.666 -0.485 RESID 86 (E): H 8.238 8.238 7.997 0.241 RESID 87 (H): N 119.393 119.393 116.585 2.808 RESID 87 (H): HA 4.590 4.590 4.667 -0.077 RESID 87 (H): C 174.000 174.000 172.555 1.445 RESID 87 (H): CA 56.146 56.146 55.720 0.426 RESID 87 (H): CB 30.335 30.335 32.008 -1.673 RESID 87 (H): H 8.177 8.177 7.721 0.456 N HA C CA CB H RESID 3 (T): -3.327 0.370 0.014 -3.220 1.992 -0.611 RESID 4 (A): 2.342 -0.217 0.047 0.244 -0.222 0.815 RESID 5 (A): -2.244 0.038 -0.624 -0.213 0.024 -0.223 RESID 6 (L): -1.455 -0.071 -0.801 0.245 -0.140 0.021 RESID 7 (T): -1.351 -0.000 -0.636 -0.362 1.489 -0.424 RESID 8 (I): -1.891 -0.129 -1.924 -0.348 -0.807 -0.147 RESID 9 (Y): 0.801 0.804 1.860 -0.605 1.235 -0.039 RESID 10 (T): -2.734 0.165 0.206 -0.095 0.179 0.762 RESID 11 (T): -9.690 0.032 0.627 0.824 1.366 -1.434 RESID 12 (S): 1.870 -0.429 0.010 1.736 -0.455 0.365 RESID 13 (W): -3.239 -0.014 -0.916 -1.406 0.435 -1.122 RESID 14 (C): 6.923 -0.622 ----- -2.783 13.348 -0.638 RESID 16 (Y): ----- -0.060 0.354 2.510 1.639 ----- RESID 17 (C): -1.465 -0.038 -2.020 4.658 7.638 0.155 RESID 18 (L): -3.043 0.040 -0.334 0.120 0.022 -0.198 RESID 19 (R): 0.241 -0.076 0.054 1.298 0.643 -0.123 RESID 20 (L): -0.107 0.030 -0.040 0.050 -0.819 0.629 RESID 21 (K): -1.263 -0.290 0.042 1.258 -0.592 -0.442 RESID 22 (T): 2.923 -0.271 0.281 1.399 0.519 -0.034 RESID 23 (A): 0.556 0.185 1.377 0.019 0.737 0.294 RESID 24 (L): 2.164 0.112 0.446 0.944 -1.536 0.345 RESID 25 (T): 2.712 0.041 1.324 0.492 0.183 0.681 RESID 26 (A): 1.823 -0.008 -0.477 0.500 -0.488 -0.045 RESID 27 (N): 0.569 -0.056 -2.123 0.316 1.536 -0.377 RESID 28 (R): 0.315 0.012 0.041 -0.052 -1.086 0.635 RESID 29 (I): 0.223 -0.117 0.275 -0.184 0.408 -0.146 RESID 30 (A): 0.111 -0.165 0.934 -0.190 -0.449 -0.130 RESID 31 (Y): -2.417 0.284 0.146 0.172 0.362 -0.076 RESID 32 (D): -2.646 0.048 -0.709 -0.728 -0.522 -0.147 RESID 33 (E): 3.555 -0.050 -0.940 -0.352 1.223 0.281 RESID 34 (V): 5.837 -0.011 -3.082 0.044 2.002 0.479 RESID 35 (D): 3.263 0.548 1.628 5.349 1.056 -0.364 RESID 36 (I): 4.114 0.277 -0.036 -0.092 0.259 0.880 RESID 37 (E): 3.579 0.376 -0.164 -0.028 -0.277 0.469 RESID 38 (H): 0.349 0.049 -1.142 -1.816 -0.839 -0.596 RESID 39 (N): -2.070 0.148 -2.649 -0.341 1.063 -1.182 RESID 40 (R): -0.360 -0.075 1.282 0.619 0.127 0.165 RESID 41 (A): -1.540 -0.026 1.743 0.219 -0.373 0.364 RESID 42 (A): 2.239 0.016 -0.273 0.069 1.454 -0.445 RESID 43 (A): -0.725 -0.327 0.201 0.940 -0.189 0.517 RESID 44 (E): -1.108 -0.204 0.817 0.230 -0.332 0.437 RESID 45 (F): 0.301 -0.090 1.011 0.495 -0.868 0.528 RESID 46 (V): 1.277 -0.030 1.111 0.409 -0.053 0.299 RESID 47 (G): 0.273 ----- 0.760 -0.722 ----- 0.426 RESID 48 (S): 1.242 0.036 0.348 -0.527 -0.468 0.447 RESID 49 (V): -1.532 0.658 -0.441 -1.763 -0.013 -0.379 RESID 50 (N): 2.919 0.600 0.544 -1.334 1.034 -0.240 RESID 51 (G): 4.850 ----- 1.402 2.631 ----- 0.317 RESID 52 (G): -3.497 ----- -0.439 -0.515 ----- 0.405 RESID 53 (N): 0.800 -0.153 0.184 0.508 0.256 -0.642 RESID 54 (R): 2.623 -0.343 -0.963 -1.365 -3.717 0.280 RESID 55 (T): -0.529 -0.752 -1.607 2.881 -2.677 -2.060 RESID 56 (V): -4.867 0.415 ----- -8.226 3.946 -0.973 RESID 57 (P): ----- 0.489 1.296 -0.404 4.443 ----- RESID 58 (T): -0.694 -0.127 -0.520 1.934 0.051 -0.453 RESID 59 (V): 0.050 0.254 -0.077 0.866 -0.683 0.155 RESID 60 (K): -3.662 0.296 -0.044 -0.037 3.266 0.240 RESID 61 (F): 2.135 -0.411 0.680 0.446 0.466 -0.394 RESID 62 (A): -1.850 0.035 -0.138 0.199 0.766 1.086 RESID 63 (D): -3.414 0.076 -0.300 -1.424 -1.025 -0.428 RESID 64 (G): 1.759 ----- -0.596 0.459 ----- 0.355 RESID 65 (S): 0.350 -0.019 -0.599 -0.543 0.895 0.156 RESID 66 (T): -8.281 0.811 1.606 -0.819 1.688 -0.061 RESID 67 (L): -8.704 0.078 0.333 0.329 1.621 -0.523 RESID 68 (T): -0.486 0.113 -0.603 0.307 -0.032 0.574 RESID 69 (N): 0.227 -0.153 ----- 0.959 1.163 0.664 RESID 70 (P): ----- 0.254 1.355 0.901 -1.159 ----- RESID 71 (S): -0.542 0.022 0.192 -0.441 0.779 0.034 RESID 72 (A): -2.898 -0.228 0.168 0.794 -0.638 0.381 RESID 73 (D): -0.519 -0.013 0.995 0.284 -0.352 -0.529 RESID 74 (E): 2.675 -0.035 1.025 0.181 0.429 0.383 RESID 75 (V): 0.116 -0.124 -0.475 0.465 -0.349 -0.110 RESID 76 (K): -1.703 -0.090 -0.319 0.535 0.028 0.034 RESID 77 (A): 0.017 -0.038 1.246 0.139 -0.220 0.114 RESID 78 (K): 0.915 -0.144 -0.601 0.167 -0.544 -0.081 RESID 79 (L): -1.699 -0.118 0.819 -0.067 0.898 -0.105 RESID 80 (V): 3.466 0.036 1.473 -0.563 1.038 0.166 RESID 81 (K): 1.312 -0.329 0.245 0.475 0.000 0.384 RESID 82 (I): 1.413 -0.055 1.020 1.135 1.071 -0.355 RESID 83 (A): 2.265 -0.062 0.705 1.612 -0.640 0.405 RESID 84 (G): -0.872 ----- 1.428 0.281 ----- 0.208 RESID 85 (L): 0.474 -0.141 0.625 -0.209 -0.416 0.295 RESID 86 (E): 2.173 -0.130 0.853 0.088 -0.485 0.241 RESID 87 (H): 2.808 -0.077 1.445 0.426 -1.673 0.456 DATA CS_STAT_INFO N RMS: 2.864 ppm Count: 81 Average Difference: 0.068 +/- 2.881 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 90 Average Difference: -0.022 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 82 Average Difference: -0.121 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 85 Average Difference: -0.151 +/- 1.541 ppm DATA CS_STAT_INFO CB RMS: 2.120 ppm Count: 80 Average Difference: -0.506 +/- 2.072 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 81 Average Difference: -0.013 +/- 0.537 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.070 0.125 RESID 2 (V): C 175.805 175.805 175.320 0.485 RESID 2 (V): CA 62.388 62.388 63.479 -1.091 RESID 2 (V): CB 32.777 32.777 30.898 1.879 RESID 3 (T): N 119.229 119.229 119.551 -0.322 RESID 3 (T): HA 4.259 4.259 4.357 -0.098 RESID 3 (T): C 173.761 173.761 173.191 0.570 RESID 3 (T): CA 61.673 61.673 61.261 0.412 RESID 3 (T): CB 69.846 69.846 69.192 0.654 RESID 3 (T): H 8.256 8.256 8.016 0.240 RESID 4 (A): N 126.635 126.635 123.151 3.484 RESID 4 (A): HA 4.154 4.154 4.546 -0.392 RESID 4 (A): C 177.002 177.002 176.208 0.794 RESID 4 (A): CA 52.159 52.159 51.563 0.596 RESID 4 (A): CB 19.512 19.512 20.754 -1.242 RESID 4 (A): H 8.367 8.367 7.354 1.013 RESID 5 (A): N 123.621 123.621 124.188 -0.567 RESID 5 (A): HA 4.267 4.267 4.421 -0.154 RESID 5 (A): C 176.288 176.288 176.396 -0.108 RESID 5 (A): CA 52.894 52.894 52.727 0.168 RESID 5 (A): CB 19.494 19.494 19.881 -0.387 RESID 5 (A): H 8.374 8.374 8.820 -0.446 RESID 6 (L): N 115.731 115.731 113.003 2.728 RESID 6 (L): HA 4.648 4.648 5.249 -0.601 RESID 6 (L): C 175.007 175.007 175.105 -0.098 RESID 6 (L): CA 54.263 54.263 52.477 1.786 RESID 6 (L): CB 44.224 44.224 43.828 0.396 RESID 6 (L): H 7.478 7.478 7.444 0.034 RESID 7 (T): N 119.383 119.383 120.551 -1.168 RESID 7 (T): HA 4.906 4.906 4.944 -0.038 RESID 7 (T): C 172.657 172.657 173.849 -1.192 RESID 7 (T): CA 61.586 61.586 62.212 -0.626 RESID 7 (T): CB 70.917 70.917 69.154 1.763 RESID 7 (T): H 8.342 8.342 8.966 -0.624 RESID 8 (I): N 124.711 124.711 126.765 -2.054 RESID 8 (I): HA 4.575 4.575 4.539 0.036 RESID 8 (I): C 172.650 172.650 174.648 -1.998 RESID 8 (I): CA 59.206 59.206 59.981 -0.775 RESID 8 (I): CB 40.150 40.150 40.370 -0.220 RESID 8 (I): H 9.050 9.050 9.006 0.044 RESID 9 (Y): N 128.517 128.517 126.919 1.598 RESID 9 (Y): HA 5.425 5.425 4.717 0.708 RESID 9 (Y): C 176.445 176.445 174.969 1.476 RESID 9 (Y): CA 57.397 57.397 58.059 -0.662 RESID 9 (Y): CB 39.232 39.232 37.733 1.499 RESID 9 (Y): H 9.094 9.094 9.039 0.055 RESID 10 (T): N 112.214 112.214 115.242 -3.028 RESID 10 (T): HA 4.778 4.778 4.687 0.091 RESID 10 (T): C 173.410 173.410 173.362 0.048 RESID 10 (T): CA 59.893 59.893 59.805 0.088 RESID 10 (T): CB 72.063 72.063 71.002 1.060 RESID 10 (T): H 8.824 8.824 8.039 0.785 RESID 11 (T): N 103.866 103.866 113.544 -9.678 RESID 11 (T): HA 4.585 4.585 4.650 -0.065 RESID 11 (T): C 176.335 176.335 173.967 2.368 RESID 11 (T): CA 60.389 60.389 61.531 -1.142 RESID 11 (T): CB 72.584 72.584 71.972 0.612 RESID 11 (T): H 6.667 6.667 7.934 -1.267 RESID 12 (S): N 116.991 116.991 119.221 -2.230 RESID 12 (S): HA 4.134 4.134 4.325 -0.191 RESID 12 (S): C 174.863 174.863 174.599 0.264 RESID 12 (S): CA 61.183 61.183 61.890 -0.707 RESID 12 (S): CB 62.845 62.845 63.359 -0.514 RESID 12 (S): H 9.561 9.561 9.377 0.184 RESID 13 (W): N 117.675 117.675 122.217 -4.542 RESID 13 (W): HA 4.775 4.775 4.574 0.201 RESID 13 (W): C 175.144 175.144 175.135 0.009 RESID 13 (W): CA 54.555 54.555 56.609 -2.054 RESID 13 (W): CB 28.292 28.292 28.990 -0.698 RESID 13 (W): H 6.996 6.996 7.648 -0.652 RESID 14 (C): N 120.513 120.513 128.456 -7.943 RESID 14 (C): HA 4.498 4.498 4.609 -0.111 RESID 14 (C): CA 53.859 53.859 58.438 -4.579 RESID 14 (C): CB 44.419 44.419 28.535 15.884 RESID 14 (C): H 6.755 6.755 8.393 -1.638 RESID 16 (Y): HA 4.377 4.377 4.419 -0.042 RESID 16 (Y): C 177.495 177.495 177.701 -0.206 RESID 16 (Y): CA 60.662 60.662 59.970 0.692 RESID 16 (Y): CB 37.852 37.852 38.298 -0.446 RESID 17 (C): N 114.160 114.160 116.437 -2.277 RESID 17 (C): HA 3.923 3.923 4.227 -0.304 RESID 17 (C): C 174.680 174.680 176.459 -1.779 RESID 17 (C): CA 65.302 65.302 59.801 5.501 RESID 17 (C): CB 33.986 33.986 25.736 8.249 RESID 17 (C): H 8.495 8.495 8.544 -0.049 RESID 18 (L): N 119.295 119.295 122.903 -3.608 RESID 18 (L): HA 4.031 4.031 3.993 0.038 RESID 18 (L): C 179.001 179.001 178.373 0.628 RESID 18 (L): CA 58.234 58.234 57.508 0.726 RESID 18 (L): CB 41.205 41.205 40.991 0.214 RESID 18 (L): H 7.311 7.311 7.721 -0.410 RESID 19 (R): N 119.771 119.771 118.795 0.976 RESID 19 (R): HA 3.998 3.998 3.905 0.093 RESID 19 (R): C 178.949 178.949 178.727 0.222 RESID 19 (R): CA 59.597 59.597 59.376 0.221 RESID 19 (R): CB 30.006 30.006 29.688 0.318 RESID 19 (R): H 7.469 7.469 7.513 -0.044 RESID 20 (L): N 120.802 120.802 118.887 1.915 RESID 20 (L): HA 4.097 4.097 4.148 -0.051 RESID 20 (L): C 177.928 177.928 177.668 0.260 RESID 20 (L): CA 57.757 57.757 57.125 0.632 RESID 20 (L): CB 40.940 40.940 41.956 -1.016 RESID 20 (L): H 8.150 8.150 7.362 0.788 RESID 21 (K): N 117.910 117.910 119.826 -1.916 RESID 21 (K): HA 3.280 3.280 3.540 -0.260 RESID 21 (K): C 178.851 178.851 178.826 0.025 RESID 21 (K): CA 61.353 61.353 60.187 1.167 RESID 21 (K): CB 31.698 31.698 32.115 -0.417 RESID 21 (K): H 7.854 7.854 7.979 -0.125 RESID 22 (T): N 115.451 115.451 113.476 1.975 RESID 22 (T): HA 3.889 3.889 4.162 -0.273 RESID 22 (T): C 176.571 176.571 175.763 0.808 RESID 22 (T): CA 66.849 66.849 65.492 1.357 RESID 22 (T): CB 68.793 68.793 68.484 0.309 RESID 22 (T): H 8.125 8.125 8.117 0.008 RESID 23 (A): N 125.218 125.218 124.361 0.857 RESID 23 (A): HA 4.274 4.274 4.165 0.109 RESID 23 (A): C 180.948 180.948 179.871 1.077 RESID 23 (A): CA 55.003 55.003 54.882 0.121 RESID 23 (A): CB 18.842 18.842 18.112 0.730 RESID 23 (A): H 7.892 7.892 7.250 0.642 RESID 24 (L): N 120.007 120.007 117.943 2.064 RESID 24 (L): HA 4.018 4.018 3.922 0.096 RESID 24 (L): C 179.738 179.738 179.277 0.461 RESID 24 (L): CA 58.807 58.807 57.797 1.010 RESID 24 (L): CB 39.814 39.814 41.550 -1.736 RESID 24 (L): H 8.775 8.775 8.223 0.552 RESID 25 (T): N 118.777 118.777 115.946 2.831 RESID 25 (T): HA 4.175 4.175 4.091 0.084 RESID 25 (T): C 178.539 178.539 177.022 1.517 RESID 25 (T): CA 67.138 67.138 66.523 0.615 RESID 25 (T): CB 68.679 68.679 68.559 0.120 RESID 25 (T): H 8.636 8.636 7.817 0.819 RESID 26 (A): N 126.122 126.122 122.611 3.511 RESID 26 (A): HA 4.188 4.188 4.288 -0.100 RESID 26 (A): C 178.536 178.536 178.051 0.485 RESID 26 (A): CA 55.134 55.134 53.938 1.196 RESID 26 (A): CB 17.887 17.887 18.293 -0.406 RESID 26 (A): H 8.357 8.357 8.034 0.323 RESID 27 (N): N 114.755 114.755 115.170 -0.415 RESID 27 (N): HA 4.697 4.697 4.901 -0.204 RESID 27 (N): C 172.751 172.751 174.565 -1.814 RESID 27 (N): CA 53.712 53.712 52.666 1.046 RESID 27 (N): CB 40.648 40.648 39.620 1.028 RESID 27 (N): H 7.456 7.456 7.531 -0.075 RESID 28 (R): N 115.444 115.444 115.070 0.374 RESID 28 (R): HA 3.934 3.934 3.888 0.046 RESID 28 (R): C 175.075 175.075 175.142 -0.067 RESID 28 (R): CA 57.091 57.091 57.451 -0.360 RESID 28 (R): CB 26.393 26.393 27.343 -0.950 RESID 28 (R): H 8.183 8.183 7.750 0.433 RESID 29 (I): N 120.976 120.976 120.877 0.099 RESID 29 (I): HA 4.079 4.079 4.194 -0.115 RESID 29 (I): C 175.050 175.050 174.598 0.452 RESID 29 (I): CA 60.664 60.664 61.043 -0.379 RESID 29 (I): CB 38.695 38.695 38.282 0.413 RESID 29 (I): H 8.004 8.004 8.123 -0.119 RESID 30 (A): N 131.099 131.099 130.935 0.164 RESID 30 (A): HA 4.168 4.168 4.472 -0.304 RESID 30 (A): C 176.360 176.360 176.082 0.278 RESID 30 (A): CA 51.819 51.819 51.246 0.573 RESID 30 (A): CB 19.641 19.641 20.564 -0.923 RESID 30 (A): H 8.329 8.329 8.491 -0.162 RESID 31 (Y): N 114.363 114.363 118.368 -4.005 RESID 31 (Y): HA 5.133 5.133 5.242 -0.109 RESID 31 (Y): C 173.470 173.470 173.685 -0.215 RESID 31 (Y): CA 55.522 55.522 55.190 0.332 RESID 31 (Y): CB 41.184 41.184 40.497 0.687 RESID 31 (Y): H 7.509 7.509 7.573 -0.064 RESID 32 (D): N 120.754 120.754 121.518 -0.764 RESID 32 (D): HA 4.926 4.926 4.910 0.016 RESID 32 (D): C 174.611 174.611 174.899 -0.288 RESID 32 (D): CA 52.875 52.875 52.823 0.052 RESID 32 (D): CB 42.843 42.843 43.724 -0.881 RESID 32 (D): H 8.517 8.517 8.652 -0.135 RESID 33 (E): N 124.650 124.650 123.858 0.792 RESID 33 (E): HA 5.205 5.205 5.269 -0.064 RESID 33 (E): C 175.049 175.049 175.918 -0.869 RESID 33 (E): CA 54.489 54.489 54.716 -0.227 RESID 33 (E): CB 32.425 32.425 31.124 1.301 RESID 33 (E): H 8.836 8.836 8.587 0.249 RESID 34 (V): N 128.112 128.112 122.979 5.133 RESID 34 (V): HA 4.062 4.062 4.134 -0.072 RESID 34 (V): C 173.620 173.620 176.989 -3.369 RESID 34 (V): CA 61.427 61.427 61.353 0.074 RESID 34 (V): CB 34.690 34.690 32.422 2.268 RESID 34 (V): H 8.615 8.615 8.491 0.124 RESID 35 (D): N 127.319 127.319 124.952 2.367 RESID 35 (D): HA 4.937 4.937 4.377 0.560 RESID 35 (D): C 179.260 179.260 177.742 1.518 RESID 35 (D): CA 61.428 61.428 56.154 5.274 RESID 35 (D): CB 41.858 41.858 41.059 0.799 RESID 35 (D): H 8.458 8.458 8.936 -0.478 RESID 36 (I): N 119.537 119.537 114.533 5.004 RESID 36 (I): HA 4.360 4.360 4.040 0.320 RESID 36 (I): C 176.943 176.943 176.898 0.045 RESID 36 (I): CA 63.681 63.681 63.706 -0.025 RESID 36 (I): CB 37.637 37.637 37.280 0.357 RESID 36 (I): H 8.833 8.833 8.010 0.823 RESID 37 (E): N 122.074 122.074 117.570 4.504 RESID 37 (E): HA 4.131 4.131 4.090 0.041 RESID 37 (E): C 177.224 177.224 177.371 -0.147 RESID 37 (E): CA 58.503 58.503 58.519 -0.016 RESID 37 (E): CB 29.312 29.312 29.596 -0.284 RESID 37 (E): H 8.815 8.815 8.241 0.574 RESID 38 (H): N 114.611 114.611 116.900 -2.289 RESID 38 (H): HA 4.846 4.846 4.741 0.105 RESID 38 (H): C 174.168 174.168 174.942 -0.774 RESID 38 (H): CA 55.189 55.189 57.321 -2.132 RESID 38 (H): CB 30.936 30.936 31.464 -0.528 RESID 38 (H): H 7.661 7.661 8.447 -0.786 RESID 39 (N): N 117.944 117.944 119.483 -1.539 RESID 39 (N): HA 4.900 4.900 4.767 0.133 RESID 39 (N): C 173.626 173.626 176.009 -2.383 RESID 39 (N): CA 52.634 52.634 52.245 0.389 RESID 39 (N): CB 39.436 39.436 38.253 1.183 RESID 39 (N): H 7.095 7.095 8.206 -1.111 RESID 40 (R): N 126.603 126.603 126.746 -0.143 RESID 40 (R): HA 4.142 4.142 4.168 -0.026 RESID 40 (R): C 178.292 178.292 177.275 1.017 RESID 40 (R): CA 59.371 59.371 59.107 0.264 RESID 40 (R): CB 29.919 29.919 29.694 0.225 RESID 40 (R): H 8.750 8.750 8.160 0.590 RESID 41 (A): N 122.148 122.148 122.896 -0.748 RESID 41 (A): HA 4.202 4.202 4.103 0.099 RESID 41 (A): C 181.236 181.236 178.972 2.264 RESID 41 (A): CA 55.076 55.076 54.778 0.298 RESID 41 (A): CB 17.795 17.795 18.153 -0.358 RESID 41 (A): H 8.460 8.460 8.196 0.264 RESID 42 (A): N 122.394 122.394 119.050 3.344 RESID 42 (A): HA 4.224 4.224 4.189 0.035 RESID 42 (A): C 178.949 178.949 178.977 -0.028 RESID 42 (A): CA 54.423 54.423 53.725 0.698 RESID 42 (A): CB 19.786 19.786 18.840 0.946 RESID 42 (A): H 7.973 7.973 7.901 0.072 RESID 43 (A): N 120.965 120.965 122.490 -1.525 RESID 43 (A): HA 3.788 3.788 4.044 -0.256 RESID 43 (A): C 179.994 179.994 179.667 0.327 RESID 43 (A): CA 56.189 56.189 55.187 1.002 RESID 43 (A): CB 18.033 18.033 18.306 -0.273 RESID 43 (A): H 8.170 8.170 7.715 0.455 RESID 44 (E): N 117.052 117.052 118.537 -1.485 RESID 44 (E): HA 3.953 3.953 4.018 -0.065 RESID 44 (E): C 179.698 179.698 179.045 0.653 RESID 44 (E): CA 58.934 58.934 58.846 0.088 RESID 44 (E): CB 29.126 29.126 29.470 -0.344 RESID 44 (E): H 8.240 8.240 8.488 -0.248 RESID 45 (F): N 122.282 122.282 120.576 1.706 RESID 45 (F): HA 4.232 4.232 4.252 -0.020 RESID 45 (F): C 177.994 177.994 176.407 1.587 RESID 45 (F): CA 61.170 61.170 60.931 0.239 RESID 45 (F): CB 38.225 38.225 39.284 -1.059 RESID 45 (F): H 8.068 8.068 7.502 0.566 RESID 46 (V): N 120.442 120.442 119.231 1.211 RESID 46 (V): HA 2.908 2.908 3.177 -0.269 RESID 46 (V): C 178.852 178.852 177.804 1.048 RESID 46 (V): CA 67.186 67.186 66.528 0.658 RESID 46 (V): CB 31.143 31.143 31.140 0.003 RESID 46 (V): H 8.363 8.363 7.799 0.564 RESID 47 (G): N 105.864 105.864 105.667 0.197 RESID 47 (G): C 176.759 176.759 175.240 1.519 RESID 47 (G): CA 46.690 46.690 47.078 -0.388 RESID 47 (G): H 8.187 8.187 8.293 -0.106 RESID 48 (S): N 118.796 118.796 115.812 2.984 RESID 48 (S): HA 4.201 4.201 4.323 -0.122 RESID 48 (S): C 176.571 176.571 175.820 0.751 RESID 48 (S): CA 61.440 61.440 60.394 1.046 RESID 48 (S): CB 62.661 62.661 63.178 -0.517 RESID 48 (S): H 8.045 8.045 7.303 0.742 RESID 49 (V): N 114.967 114.967 119.331 -4.364 RESID 49 (V): HA 4.356 4.356 3.727 0.629 RESID 49 (V): C 175.807 175.807 176.124 -0.317 RESID 49 (V): CA 62.064 62.064 63.683 -1.619 RESID 49 (V): CB 31.110 31.110 32.050 -0.939 RESID 49 (V): H 7.040 7.040 7.713 -0.673 RESID 50 (N): N 119.765 119.765 119.492 0.273 RESID 50 (N): HA 5.134 5.134 4.803 0.331 RESID 50 (N): C 176.473 176.473 174.295 2.178 RESID 50 (N): CA 53.454 53.454 51.898 1.556 RESID 50 (N): CB 40.815 40.815 37.775 3.040 RESID 50 (N): H 7.364 7.364 8.117 -0.753 RESID 51 (G): N 110.407 110.407 108.651 1.756 RESID 51 (G): C 174.967 174.967 175.275 -0.308 RESID 51 (G): CA 47.543 47.543 44.870 2.673 RESID 51 (G): H 8.546 8.546 7.903 0.643 RESID 52 (G): N 106.482 106.482 113.919 -7.437 RESID 52 (G): C 174.134 174.134 174.012 0.122 RESID 52 (G): CA 44.424 44.424 45.533 -1.109 RESID 52 (G): H 8.810 8.810 8.814 -0.004 RESID 53 (N): N 119.129 119.129 120.592 -1.463 RESID 53 (N): HA 4.738 4.738 4.828 -0.090 RESID 53 (N): C 174.828 174.828 174.242 0.586 RESID 53 (N): CA 52.654 52.654 51.809 0.845 RESID 53 (N): CB 40.237 40.237 40.542 -0.305 RESID 53 (N): H 7.330 7.330 7.998 -0.668 RESID 54 (R): N 125.094 125.094 123.415 1.679 RESID 54 (R): HA 4.134 4.134 4.349 -0.215 RESID 54 (R): C 174.863 174.863 175.393 -0.530 RESID 54 (R): CA 55.132 55.132 55.717 -0.585 RESID 54 (R): CB 27.409 27.409 29.312 -1.903 RESID 54 (R): H 8.826 8.826 8.564 0.262 RESID 55 (T): N 117.920 117.920 119.982 -2.062 RESID 55 (T): HA 4.020 4.020 4.248 -0.228 RESID 55 (T): C 172.459 172.459 175.479 -3.020 RESID 55 (T): CA 63.451 63.451 63.122 0.329 RESID 55 (T): CB 69.158 69.158 69.448 -0.290 RESID 55 (T): H 6.994 6.994 7.785 -0.791 RESID 56 (V): N 117.300 117.300 124.342 -7.042 RESID 56 (V): HA 4.735 4.735 3.994 0.741 RESID 56 (V): CA 56.872 56.872 65.307 -8.435 RESID 56 (V): CB 34.378 34.378 30.544 3.834 RESID 56 (V): H 8.172 8.172 8.519 -0.347 RESID 57 (P): HA 5.350 5.350 4.800 0.550 RESID 57 (P): C 176.879 176.879 175.717 1.162 RESID 57 (P): CA 62.246 62.246 62.913 -0.667 RESID 57 (P): CB 34.293 34.293 29.834 4.458 RESID 58 (T): N 120.440 120.440 120.926 -0.486 RESID 58 (T): HA 5.042 5.042 4.985 0.057 RESID 58 (T): C 172.321 172.321 172.747 -0.426 RESID 58 (T): CA 63.449 63.449 62.184 1.265 RESID 58 (T): CB 71.892 71.892 71.664 0.228 RESID 58 (T): H 7.948 7.948 8.649 -0.701 RESID 59 (V): N 126.444 126.444 127.317 -0.873 RESID 59 (V): HA 5.095 5.095 4.941 0.154 RESID 59 (V): C 173.176 173.176 173.207 -0.031 RESID 59 (V): CA 60.133 60.133 59.337 0.796 RESID 59 (V): CB 34.117 34.117 35.566 -1.449 RESID 59 (V): H 9.428 9.428 9.259 0.169 RESID 60 (K): N 126.183 126.183 128.937 -2.754 RESID 60 (K): HA 5.379 5.379 5.182 0.197 RESID 60 (K): C 175.404 175.404 175.248 0.156 RESID 60 (K): CA 54.611 54.611 54.600 0.011 RESID 60 (K): CB 37.601 37.601 34.584 3.017 RESID 60 (K): H 9.214 9.214 8.891 0.323 RESID 61 (F): N 126.709 126.709 124.392 2.317 RESID 61 (F): HA 4.736 4.736 5.413 -0.677 RESID 61 (F): C 178.102 178.102 177.416 0.686 RESID 61 (F): CA 58.048 58.048 56.804 1.244 RESID 61 (F): CB 41.221 41.221 41.332 -0.111 RESID 61 (F): H 9.069 9.069 8.762 0.307 RESID 62 (A): N 123.358 123.358 123.365 -0.007 RESID 62 (A): HA 4.134 4.134 4.100 0.034 RESID 62 (A): C 177.754 177.754 177.707 0.047 RESID 62 (A): CA 54.940 54.940 54.072 0.868 RESID 62 (A): CB 19.243 19.243 18.555 0.688 RESID 62 (A): H 9.728 9.728 8.539 1.189 RESID 63 (D): N 113.412 113.412 117.749 -4.337 RESID 63 (D): HA 4.586 4.586 4.517 0.069 RESID 63 (D): C 177.032 177.032 177.600 -0.568 RESID 63 (D): CA 53.141 53.141 54.354 -1.213 RESID 63 (D): CB 40.040 40.040 41.294 -1.254 RESID 63 (D): H 7.675 7.675 7.939 -0.264 RESID 64 (G): N 109.285 109.285 106.344 2.941 RESID 64 (G): C 173.680 173.680 174.432 -0.752 RESID 64 (G): CA 45.328 45.328 45.237 0.091 RESID 64 (G): H 8.361 8.361 8.172 0.189 RESID 65 (S): N 117.733 117.733 117.309 0.424 RESID 65 (S): HA 4.567 4.567 4.644 -0.077 RESID 65 (S): C 173.595 173.595 173.846 -0.251 RESID 65 (S): CA 58.964 58.964 58.474 0.490 RESID 65 (S): CB 64.637 64.637 64.214 0.423 RESID 65 (S): H 8.287 8.287 7.759 0.528 RESID 66 (T): N 106.725 106.725 114.737 -8.012 RESID 66 (T): HA 6.250 6.250 5.390 0.860 RESID 66 (T): C 175.730 175.730 173.730 2.000 RESID 66 (T): CA 59.494 59.494 60.569 -1.075 RESID 66 (T): CB 73.049 73.049 70.958 2.091 RESID 66 (T): H 8.221 8.221 8.325 -0.104 RESID 67 (L): N 117.517 117.517 126.811 -9.294 RESID 67 (L): HA 4.868 4.868 4.800 0.068 RESID 67 (L): C 176.030 176.030 174.827 1.203 RESID 67 (L): CA 54.768 54.768 54.279 0.489 RESID 67 (L): CB 47.406 47.406 45.343 2.063 RESID 67 (L): H 8.763 8.763 9.299 -0.536 RESID 68 (T): N 120.988 120.988 123.606 -2.618 RESID 68 (T): HA 4.616 4.616 4.883 -0.267 RESID 68 (T): C 173.201 173.201 174.055 -0.854 RESID 68 (T): CA 62.802 62.802 61.867 0.935 RESID 68 (T): CB 69.226 69.226 69.587 -0.361 RESID 68 (T): H 9.226 9.226 8.704 0.522 RESID 69 (N): N 122.679 122.679 122.330 0.349 RESID 69 (N): HA 4.290 4.290 4.601 -0.311 RESID 69 (N): CA 54.466 54.466 53.714 0.752 RESID 69 (N): CB 38.731 38.731 37.347 1.383 RESID 69 (N): H 9.097 9.097 8.846 0.251 RESID 70 (P): HA 4.869 4.869 4.670 0.199 RESID 70 (P): C 177.239 177.239 176.578 0.661 RESID 70 (P): CA 63.057 63.057 62.312 0.745 RESID 70 (P): CB 32.153 32.153 33.131 -0.978 RESID 71 (S): N 115.373 115.373 114.530 0.843 RESID 71 (S): HA 4.620 4.620 4.655 -0.035 RESID 71 (S): C 175.966 175.966 175.711 0.255 RESID 71 (S): CA 56.624 56.624 56.910 -0.286 RESID 71 (S): CB 65.562 65.562 64.485 1.077 RESID 71 (S): H 8.932 8.932 8.873 0.059 RESID 72 (A): N 124.008 124.008 124.945 -0.937 RESID 72 (A): HA 3.763 3.763 4.047 -0.284 RESID 72 (A): C 179.550 179.550 178.937 0.613 RESID 72 (A): CA 55.970 55.970 55.419 0.551 RESID 72 (A): CB 17.873 17.873 18.139 -0.266 RESID 72 (A): H 9.235 9.235 8.693 0.542 RESID 73 (D): N 116.584 116.584 116.695 -0.111 RESID 73 (D): HA 4.330 4.330 4.317 0.013 RESID 73 (D): C 179.219 179.219 178.285 0.934 RESID 73 (D): CA 57.583 57.583 57.177 0.406 RESID 73 (D): CB 40.300 40.300 39.909 0.391 RESID 73 (D): H 8.277 8.277 8.857 -0.580 RESID 74 (E): N 122.057 122.057 120.206 1.851 RESID 74 (E): HA 4.015 4.015 4.047 -0.032 RESID 74 (E): C 180.045 180.045 178.947 1.098 RESID 74 (E): CA 59.199 59.199 58.998 0.202 RESID 74 (E): CB 30.074 30.074 29.571 0.503 RESID 74 (E): H 7.925 7.925 7.466 0.459 RESID 75 (V): N 120.141 120.141 119.976 0.165 RESID 75 (V): HA 3.681 3.681 3.877 -0.196 RESID 75 (V): C 177.008 177.008 177.793 -0.785 RESID 75 (V): CA 67.172 67.172 66.424 0.748 RESID 75 (V): CB 31.237 31.237 31.159 0.078 RESID 75 (V): H 7.885 7.885 7.684 0.201 RESID 76 (K): N 118.715 118.715 120.692 -1.977 RESID 76 (K): HA 3.827 3.827 3.957 -0.130 RESID 76 (K): C 178.105 178.105 178.568 -0.463 RESID 76 (K): CA 60.397 60.397 60.000 0.397 RESID 76 (K): CB 32.405 32.405 32.356 0.049 RESID 76 (K): H 8.298 8.298 8.103 0.195 RESID 77 (A): N 118.993 118.993 121.029 -2.036 RESID 77 (A): HA 4.031 4.031 4.043 -0.012 RESID 77 (A): C 180.450 180.450 179.842 0.608 RESID 77 (A): CA 54.820 54.820 54.995 -0.175 RESID 77 (A): CB 18.200 18.200 18.199 0.001 RESID 77 (A): H 7.985 7.985 8.193 -0.208 RESID 78 (K): N 119.952 119.952 118.796 1.156 RESID 78 (K): HA 3.975 3.975 3.837 0.138 RESID 78 (K): C 177.949 177.949 178.341 -0.392 RESID 78 (K): CA 58.079 58.079 58.096 -0.018 RESID 78 (K): CB 31.342 31.342 31.491 -0.149 RESID 78 (K): H 7.480 7.480 7.611 -0.131 RESID 79 (L): N 118.729 118.729 121.061 -2.332 RESID 79 (L): HA 4.036 4.036 4.128 -0.092 RESID 79 (L): C 180.234 180.234 178.430 1.804 RESID 79 (L): CA 58.096 58.096 58.082 0.014 RESID 79 (L): CB 41.776 41.776 41.982 -0.206 RESID 79 (L): H 8.075 8.075 8.103 -0.028 RESID 80 (V): N 118.567 118.567 112.687 5.880 RESID 80 (V): HA 3.733 3.733 3.649 0.084 RESID 80 (V): C 178.390 178.390 177.310 1.080 RESID 80 (V): CA 65.895 65.895 65.367 0.528 RESID 80 (V): CB 31.961 31.961 31.586 0.375 RESID 80 (V): H 7.867 7.867 7.870 -0.003 RESID 81 (K): N 121.106 121.106 118.924 2.182 RESID 81 (K): HA 4.092 4.092 4.375 -0.283 RESID 81 (K): C 179.434 179.434 179.415 0.019 RESID 81 (K): CA 58.943 58.943 58.573 0.370 RESID 81 (K): CB 32.497 32.497 32.467 0.030 RESID 81 (K): H 7.565 7.565 7.355 0.210 RESID 82 (I): N 117.365 117.365 116.413 0.952 RESID 82 (I): HA 3.953 3.953 4.124 -0.171 RESID 82 (I): C 177.482 177.482 177.141 0.341 RESID 82 (I): CA 63.598 63.598 62.421 1.177 RESID 82 (I): CB 38.372 38.372 37.153 1.220 RESID 82 (I): H 8.124 8.124 8.000 0.124 RESID 83 (A): N 123.334 123.334 122.769 0.565 RESID 83 (A): HA 4.279 4.279 4.383 -0.104 RESID 83 (A): C 179.104 179.104 178.297 0.807 RESID 83 (A): CA 53.851 53.851 52.393 1.458 RESID 83 (A): CB 18.769 18.769 19.101 -0.332 RESID 83 (A): H 7.867 7.867 7.812 0.055 RESID 84 (G): N 105.962 105.962 105.874 0.088 RESID 84 (G): C 174.779 174.779 173.676 1.103 RESID 84 (G): CA 45.847 45.847 45.632 0.215 RESID 84 (G): H 8.019 8.019 7.678 0.341 RESID 85 (L): N 120.702 120.702 117.342 3.360 RESID 85 (L): HA 4.275 4.275 4.434 -0.159 RESID 85 (L): C 177.609 177.609 176.653 0.956 RESID 85 (L): CA 55.511 55.511 56.171 -0.660 RESID 85 (L): CB 42.449 42.449 43.309 -0.860 RESID 85 (L): H 7.727 7.727 7.435 0.292 RESID 86 (E): N 120.386 120.386 118.389 1.997 RESID 86 (E): HA 4.154 4.154 4.356 -0.202 RESID 86 (E): C 176.359 176.359 175.805 0.554 RESID 86 (E): CA 56.941 56.941 56.891 0.051 RESID 86 (E): CB 30.180 30.180 31.382 -1.202 RESID 86 (E): H 8.238 8.238 8.439 -0.201 RESID 87 (H): N 119.393 119.393 116.834 2.559 RESID 87 (H): HA 4.590 4.590 4.721 -0.131 RESID 87 (H): C 174.000 174.000 172.510 1.490 RESID 87 (H): CA 56.146 56.146 55.765 0.381 RESID 87 (H): CB 30.335 30.335 32.063 -1.728 RESID 87 (H): H 8.177 8.177 7.708 0.469 N HA C CA CB H RESID 3 (T): -0.322 -0.098 0.570 0.412 0.654 0.240 RESID 4 (A): 3.484 -0.392 0.794 0.596 -1.242 1.013 RESID 5 (A): -0.567 -0.154 -0.108 0.168 -0.387 -0.446 RESID 6 (L): 2.728 -0.601 -0.098 1.786 0.396 0.034 RESID 7 (T): -1.168 -0.038 -1.192 -0.626 1.763 -0.624 RESID 8 (I): -2.054 0.036 -1.998 -0.775 -0.220 0.044 RESID 9 (Y): 1.598 0.708 1.476 -0.662 1.499 0.055 RESID 10 (T): -3.028 0.091 0.048 0.088 1.060 0.785 RESID 11 (T): -9.678 -0.065 2.368 -1.142 0.612 -1.267 RESID 12 (S): -2.230 -0.191 0.264 -0.707 -0.514 0.184 RESID 13 (W): -4.542 0.201 0.009 -2.054 -0.698 -0.652 RESID 14 (C): -7.943 -0.111 ----- -4.579 15.884 -1.638 RESID 16 (Y): ----- -0.042 -0.206 0.692 -0.446 ----- RESID 17 (C): -2.277 -0.304 -1.779 5.501 8.249 -0.049 RESID 18 (L): -3.608 0.038 0.628 0.726 0.214 -0.410 RESID 19 (R): 0.976 0.093 0.222 0.221 0.318 -0.044 RESID 20 (L): 1.915 -0.051 0.260 0.632 -1.016 0.788 RESID 21 (K): -1.916 -0.260 0.025 1.167 -0.417 -0.125 RESID 22 (T): 1.975 -0.273 0.808 1.357 0.309 0.008 RESID 23 (A): 0.857 0.109 1.077 0.121 0.730 0.642 RESID 24 (L): 2.064 0.096 0.461 1.010 -1.736 0.552 RESID 25 (T): 2.831 0.084 1.517 0.615 0.120 0.819 RESID 26 (A): 3.511 -0.100 0.485 1.196 -0.406 0.323 RESID 27 (N): -0.415 -0.204 -1.814 1.046 1.028 -0.075 RESID 28 (R): 0.374 0.046 -0.067 -0.360 -0.950 0.433 RESID 29 (I): 0.099 -0.115 0.452 -0.379 0.413 -0.119 RESID 30 (A): 0.164 -0.304 0.278 0.573 -0.923 -0.162 RESID 31 (Y): -4.005 -0.109 -0.215 0.332 0.687 -0.064 RESID 32 (D): -0.764 0.016 -0.288 0.052 -0.881 -0.135 RESID 33 (E): 0.792 -0.064 -0.869 -0.227 1.301 0.249 RESID 34 (V): 5.133 -0.072 -3.369 0.074 2.268 0.124 RESID 35 (D): 2.367 0.560 1.518 5.274 0.799 -0.478 RESID 36 (I): 5.004 0.320 0.045 -0.025 0.357 0.823 RESID 37 (E): 4.504 0.041 -0.147 -0.016 -0.284 0.574 RESID 38 (H): -2.289 0.105 -0.774 -2.132 -0.528 -0.786 RESID 39 (N): -1.539 0.133 -2.383 0.389 1.183 -1.111 RESID 40 (R): -0.143 -0.026 1.017 0.264 0.225 0.590 RESID 41 (A): -0.748 0.099 2.264 0.298 -0.358 0.264 RESID 42 (A): 3.344 0.035 -0.028 0.698 0.946 0.072 RESID 43 (A): -1.525 -0.256 0.327 1.002 -0.273 0.455 RESID 44 (E): -1.485 -0.065 0.653 0.088 -0.344 -0.248 RESID 45 (F): 1.706 -0.020 1.587 0.239 -1.059 0.566 RESID 46 (V): 1.211 -0.269 1.048 0.658 0.003 0.564 RESID 47 (G): 0.197 ----- 1.519 -0.388 ----- -0.106 RESID 48 (S): 2.984 -0.122 0.751 1.046 -0.517 0.742 RESID 49 (V): -4.364 0.629 -0.317 -1.619 -0.939 -0.673 RESID 50 (N): 0.273 0.331 2.178 1.556 3.040 -0.753 RESID 51 (G): 1.756 ----- -0.308 2.673 ----- 0.643 RESID 52 (G): -7.437 ----- 0.122 -1.109 ----- -0.004 RESID 53 (N): -1.463 -0.090 0.586 0.845 -0.305 -0.668 RESID 54 (R): 1.679 -0.215 -0.530 -0.585 -1.903 0.262 RESID 55 (T): -2.062 -0.228 -3.020 0.329 -0.290 -0.791 RESID 56 (V): -7.042 0.741 ----- -8.435 3.834 -0.347 RESID 57 (P): ----- 0.550 1.162 -0.667 4.458 ----- RESID 58 (T): -0.486 0.057 -0.426 1.265 0.228 -0.701 RESID 59 (V): -0.873 0.154 -0.031 0.796 -1.449 0.169 RESID 60 (K): -2.754 0.197 0.156 0.011 3.017 0.323 RESID 61 (F): 2.317 -0.677 0.686 1.244 -0.111 0.307 RESID 62 (A): -0.007 0.034 0.047 0.868 0.688 1.189 RESID 63 (D): -4.337 0.069 -0.568 -1.213 -1.254 -0.264 RESID 64 (G): 2.941 ----- -0.752 0.091 ----- 0.189 RESID 65 (S): 0.424 -0.077 -0.251 0.490 0.423 0.528 RESID 66 (T): -8.012 0.860 2.000 -1.075 2.091 -0.104 RESID 67 (L): -9.294 0.068 1.203 0.489 2.063 -0.536 RESID 68 (T): -2.618 -0.267 -0.854 0.935 -0.361 0.522 RESID 69 (N): 0.349 -0.311 ----- 0.752 1.383 0.251 RESID 70 (P): ----- 0.199 0.661 0.745 -0.978 ----- RESID 71 (S): 0.843 -0.035 0.255 -0.286 1.077 0.059 RESID 72 (A): -0.937 -0.284 0.613 0.551 -0.266 0.542 RESID 73 (D): -0.111 0.013 0.934 0.406 0.391 -0.580 RESID 74 (E): 1.851 -0.032 1.098 0.202 0.503 0.459 RESID 75 (V): 0.165 -0.196 -0.785 0.748 0.078 0.201 RESID 76 (K): -1.977 -0.130 -0.463 0.397 0.049 0.195 RESID 77 (A): -2.036 -0.012 0.608 -0.175 0.001 -0.208 RESID 78 (K): 1.156 0.138 -0.392 -0.018 -0.149 -0.131 RESID 79 (L): -2.332 -0.092 1.804 0.014 -0.206 -0.028 RESID 80 (V): 5.880 0.084 1.080 0.528 0.375 -0.003 RESID 81 (K): 2.182 -0.283 0.019 0.370 0.030 0.210 RESID 82 (I): 0.952 -0.171 0.341 1.177 1.220 0.124 RESID 83 (A): 0.565 -0.104 0.807 1.458 -0.332 0.055 RESID 84 (G): 0.088 ----- 1.103 0.215 ----- 0.341 RESID 85 (L): 3.360 -0.159 0.956 -0.660 -0.860 0.292 RESID 86 (E): 1.997 -0.202 0.554 0.051 -1.202 -0.201 RESID 87 (H): 2.559 -0.131 1.490 0.381 -1.728 0.469 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 81 Average Difference: 0.361 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 90 Average Difference: -0.009 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 82 Average Difference: -0.236 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.574 ppm Count: 85 Average Difference: -0.199 +/- 1.571 ppm DATA CS_STAT_INFO CB RMS: 2.339 ppm Count: 80 Average Difference: -0.529 +/- 2.293 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 81 Average Difference: -0.046 +/- 0.522 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.533 -0.338 RESID 2 (V): C 175.805 175.805 176.589 -0.784 RESID 2 (V): CA 62.388 62.388 62.791 -0.403 RESID 2 (V): CB 32.777 32.777 30.703 2.075 RESID 3 (T): N 119.229 119.229 112.181 7.048 RESID 3 (T): HA 4.259 4.259 4.316 -0.057 RESID 3 (T): C 173.761 173.761 174.839 -1.078 RESID 3 (T): CA 61.673 61.673 62.803 -1.131 RESID 3 (T): CB 69.846 69.846 68.976 0.870 RESID 3 (T): H 8.256 8.256 7.901 0.355 RESID 4 (A): N 126.635 126.635 125.108 1.527 RESID 4 (A): HA 4.154 4.154 4.784 -0.630 RESID 4 (A): C 177.002 177.002 176.926 0.076 RESID 4 (A): CA 52.159 52.159 50.673 1.486 RESID 4 (A): CB 19.512 19.512 19.197 0.315 RESID 4 (A): H 8.367 8.367 7.917 0.450 RESID 5 (A): N 123.621 123.621 128.263 -4.642 RESID 5 (A): HA 4.267 4.267 4.212 0.055 RESID 5 (A): C 176.288 176.288 177.639 -1.351 RESID 5 (A): CA 52.894 52.894 53.850 -0.956 RESID 5 (A): CB 19.494 19.494 19.289 0.205 RESID 5 (A): H 8.374 8.374 8.518 -0.144 RESID 6 (L): N 115.731 115.731 115.170 0.561 RESID 6 (L): HA 4.648 4.648 4.562 0.086 RESID 6 (L): C 175.007 175.007 176.161 -1.154 RESID 6 (L): CA 54.263 54.263 54.373 -0.110 RESID 6 (L): CB 44.224 44.224 41.025 3.199 RESID 6 (L): H 7.478 7.478 7.951 -0.473 RESID 7 (T): N 119.383 119.383 121.742 -2.359 RESID 7 (T): HA 4.906 4.906 4.978 -0.072 RESID 7 (T): C 172.657 172.657 173.799 -1.142 RESID 7 (T): CA 61.586 61.586 62.051 -0.465 RESID 7 (T): CB 70.917 70.917 69.128 1.789 RESID 7 (T): H 8.342 8.342 8.791 -0.449 RESID 8 (I): N 124.711 124.711 127.546 -2.835 RESID 8 (I): HA 4.575 4.575 4.731 -0.156 RESID 8 (I): C 172.650 172.650 174.783 -2.133 RESID 8 (I): CA 59.206 59.206 59.888 -0.682 RESID 8 (I): CB 40.150 40.150 40.415 -0.265 RESID 8 (I): H 9.050 9.050 9.140 -0.090 RESID 9 (Y): N 128.517 128.517 126.569 1.948 RESID 9 (Y): HA 5.425 5.425 4.706 0.719 RESID 9 (Y): C 176.445 176.445 174.705 1.740 RESID 9 (Y): CA 57.397 57.397 58.234 -0.837 RESID 9 (Y): CB 39.232 39.232 38.343 0.889 RESID 9 (Y): H 9.094 9.094 9.164 -0.070 RESID 10 (T): N 112.214 112.214 112.724 -0.510 RESID 10 (T): HA 4.778 4.778 4.596 0.182 RESID 10 (T): C 173.410 173.410 172.838 0.572 RESID 10 (T): CA 59.893 59.893 59.779 0.114 RESID 10 (T): CB 72.063 72.063 71.307 0.756 RESID 10 (T): H 8.824 8.824 8.284 0.540 RESID 11 (T): N 103.866 103.866 113.521 -9.655 RESID 11 (T): HA 4.585 4.585 4.397 0.188 RESID 11 (T): C 176.335 176.335 173.558 2.777 RESID 11 (T): CA 60.389 60.389 61.070 -0.681 RESID 11 (T): CB 72.584 72.584 71.707 0.877 RESID 11 (T): H 6.667 6.667 8.207 -1.540 RESID 12 (S): N 116.991 116.991 118.657 -1.666 RESID 12 (S): HA 4.134 4.134 4.393 -0.259 RESID 12 (S): C 174.863 174.863 175.038 -0.175 RESID 12 (S): CA 61.183 61.183 62.337 -1.154 RESID 12 (S): CB 62.845 62.845 63.593 -0.748 RESID 12 (S): H 9.561 9.561 9.366 0.195 RESID 13 (W): N 117.675 117.675 120.400 -2.725 RESID 13 (W): HA 4.775 4.775 4.776 -0.001 RESID 13 (W): C 175.144 175.144 175.405 -0.261 RESID 13 (W): CA 54.555 54.555 55.955 -1.400 RESID 13 (W): CB 28.292 28.292 28.913 -0.621 RESID 13 (W): H 6.996 6.996 7.477 -0.481 RESID 14 (C): N 120.513 120.513 124.522 -4.009 RESID 14 (C): HA 4.498 4.498 4.950 -0.452 RESID 14 (C): CA 53.859 53.859 58.874 -5.015 RESID 14 (C): CB 44.419 44.419 29.511 14.908 RESID 14 (C): H 6.755 6.755 8.330 -1.575 RESID 16 (Y): HA 4.377 4.377 4.514 -0.137 RESID 16 (Y): C 177.495 177.495 176.637 0.858 RESID 16 (Y): CA 60.662 60.662 57.920 2.742 RESID 16 (Y): CB 37.852 37.852 36.905 0.947 RESID 17 (C): N 114.160 114.160 115.671 -1.511 RESID 17 (C): HA 3.923 3.923 4.100 -0.177 RESID 17 (C): C 174.680 174.680 176.184 -1.504 RESID 17 (C): CA 65.302 65.302 59.221 6.080 RESID 17 (C): CB 33.986 33.986 26.370 7.616 RESID 17 (C): H 8.495 8.495 7.549 0.946 RESID 18 (L): N 119.295 119.295 122.964 -3.669 RESID 18 (L): HA 4.031 4.031 4.039 -0.008 RESID 18 (L): C 179.001 179.001 178.016 0.985 RESID 18 (L): CA 58.234 58.234 57.090 1.144 RESID 18 (L): CB 41.205 41.205 41.657 -0.452 RESID 18 (L): H 7.311 7.311 7.888 -0.577 RESID 19 (R): N 119.771 119.771 119.865 -0.094 RESID 19 (R): HA 3.998 3.998 4.021 -0.023 RESID 19 (R): C 178.949 178.949 178.376 0.573 RESID 19 (R): CA 59.597 59.597 59.184 0.413 RESID 19 (R): CB 30.006 30.006 29.275 0.731 RESID 19 (R): H 7.469 7.469 7.449 0.020 RESID 20 (L): N 120.802 120.802 120.067 0.735 RESID 20 (L): HA 4.097 4.097 4.055 0.042 RESID 20 (L): C 177.928 177.928 178.361 -0.433 RESID 20 (L): CA 57.757 57.757 58.057 -0.300 RESID 20 (L): CB 40.940 40.940 41.736 -0.796 RESID 20 (L): H 8.150 8.150 8.072 0.078 RESID 21 (K): N 117.910 117.910 119.231 -1.321 RESID 21 (K): HA 3.280 3.280 3.518 -0.238 RESID 21 (K): C 178.851 178.851 178.721 0.130 RESID 21 (K): CA 61.353 61.353 60.179 1.174 RESID 21 (K): CB 31.698 31.698 32.266 -0.568 RESID 21 (K): H 7.854 7.854 8.094 -0.240 RESID 22 (T): N 115.451 115.451 111.774 3.677 RESID 22 (T): HA 3.889 3.889 4.155 -0.266 RESID 22 (T): C 176.571 176.571 176.459 0.112 RESID 22 (T): CA 66.849 66.849 65.558 1.291 RESID 22 (T): CB 68.793 68.793 68.694 0.099 RESID 22 (T): H 8.125 8.125 8.130 -0.005 RESID 23 (A): N 125.218 125.218 125.072 0.146 RESID 23 (A): HA 4.274 4.274 4.086 0.188 RESID 23 (A): C 180.948 180.948 179.632 1.316 RESID 23 (A): CA 55.003 55.003 55.010 -0.007 RESID 23 (A): CB 18.842 18.842 18.215 0.627 RESID 23 (A): H 7.892 7.892 7.547 0.345 RESID 24 (L): N 120.007 120.007 117.808 2.199 RESID 24 (L): HA 4.018 4.018 3.949 0.069 RESID 24 (L): C 179.738 179.738 179.326 0.412 RESID 24 (L): CA 58.807 58.807 58.080 0.727 RESID 24 (L): CB 39.814 39.814 41.652 -1.838 RESID 24 (L): H 8.775 8.775 8.616 0.159 RESID 25 (T): N 118.777 118.777 115.578 3.199 RESID 25 (T): HA 4.175 4.175 4.153 0.022 RESID 25 (T): C 178.539 178.539 177.165 1.374 RESID 25 (T): CA 67.138 67.138 66.659 0.479 RESID 25 (T): CB 68.679 68.679 68.777 -0.098 RESID 25 (T): H 8.636 8.636 8.059 0.577 RESID 26 (A): N 126.122 126.122 123.687 2.435 RESID 26 (A): HA 4.188 4.188 4.238 -0.050 RESID 26 (A): C 178.536 178.536 178.377 0.159 RESID 26 (A): CA 55.134 55.134 54.422 0.711 RESID 26 (A): CB 17.887 17.887 18.299 -0.412 RESID 26 (A): H 8.357 8.357 8.023 0.334 RESID 27 (N): N 114.755 114.755 115.068 -0.313 RESID 27 (N): HA 4.697 4.697 4.738 -0.041 RESID 27 (N): C 172.751 172.751 175.037 -2.286 RESID 27 (N): CA 53.712 53.712 53.152 0.560 RESID 27 (N): CB 40.648 40.648 39.100 1.548 RESID 27 (N): H 7.456 7.456 7.866 -0.410 RESID 28 (R): N 115.444 115.444 117.688 -2.244 RESID 28 (R): HA 3.934 3.934 3.984 -0.050 RESID 28 (R): C 175.075 175.075 174.862 0.213 RESID 28 (R): CA 57.091 57.091 57.361 -0.270 RESID 28 (R): CB 26.393 26.393 28.151 -1.758 RESID 28 (R): H 8.183 8.183 7.564 0.619 RESID 29 (I): N 120.976 120.976 120.115 0.861 RESID 29 (I): HA 4.079 4.079 4.208 -0.129 RESID 29 (I): C 175.050 175.050 175.065 -0.015 RESID 29 (I): CA 60.664 60.664 61.145 -0.481 RESID 29 (I): CB 38.695 38.695 38.133 0.562 RESID 29 (I): H 8.004 8.004 8.422 -0.418 RESID 30 (A): N 131.099 131.099 131.948 -0.849 RESID 30 (A): HA 4.168 4.168 4.304 -0.136 RESID 30 (A): C 176.360 176.360 176.136 0.224 RESID 30 (A): CA 51.819 51.819 51.890 -0.071 RESID 30 (A): CB 19.641 19.641 18.468 1.173 RESID 30 (A): H 8.329 8.329 8.655 -0.326 RESID 31 (Y): N 114.363 114.363 121.700 -7.337 RESID 31 (Y): HA 5.133 5.133 5.306 -0.173 RESID 31 (Y): C 173.470 173.470 174.319 -0.849 RESID 31 (Y): CA 55.522 55.522 54.956 0.566 RESID 31 (Y): CB 41.184 41.184 40.896 0.288 RESID 31 (Y): H 7.509 7.509 7.469 0.040 RESID 32 (D): N 120.754 120.754 120.872 -0.118 RESID 32 (D): HA 4.926 4.926 4.922 0.004 RESID 32 (D): C 174.611 174.611 174.781 -0.170 RESID 32 (D): CA 52.875 52.875 52.562 0.313 RESID 32 (D): CB 42.843 42.843 44.261 -1.418 RESID 32 (D): H 8.517 8.517 8.541 -0.024 RESID 33 (E): N 124.650 124.650 123.178 1.472 RESID 33 (E): HA 5.205 5.205 5.300 -0.095 RESID 33 (E): C 175.049 175.049 175.860 -0.811 RESID 33 (E): CA 54.489 54.489 54.667 -0.178 RESID 33 (E): CB 32.425 32.425 31.462 0.963 RESID 33 (E): H 8.836 8.836 8.492 0.344 RESID 34 (V): N 128.112 128.112 122.595 5.517 RESID 34 (V): HA 4.062 4.062 3.980 0.082 RESID 34 (V): C 173.620 173.620 177.188 -3.568 RESID 34 (V): CA 61.427 61.427 61.551 -0.124 RESID 34 (V): CB 34.690 34.690 32.138 2.552 RESID 34 (V): H 8.615 8.615 8.590 0.025 RESID 35 (D): N 127.319 127.319 123.545 3.774 RESID 35 (D): HA 4.937 4.937 4.395 0.542 RESID 35 (D): C 179.260 179.260 177.961 1.299 RESID 35 (D): CA 61.428 61.428 56.566 4.862 RESID 35 (D): CB 41.858 41.858 41.031 0.827 RESID 35 (D): H 8.458 8.458 8.802 -0.344 RESID 36 (I): N 119.537 119.537 115.520 4.017 RESID 36 (I): HA 4.360 4.360 4.130 0.230 RESID 36 (I): C 176.943 176.943 177.053 -0.110 RESID 36 (I): CA 63.681 63.681 63.613 0.068 RESID 36 (I): CB 37.637 37.637 37.401 0.236 RESID 36 (I): H 8.833 8.833 7.868 0.965 RESID 37 (E): N 122.074 122.074 118.739 3.335 RESID 37 (E): HA 4.131 4.131 3.964 0.167 RESID 37 (E): C 177.224 177.224 177.680 -0.456 RESID 37 (E): CA 58.503 58.503 58.670 -0.167 RESID 37 (E): CB 29.312 29.312 29.745 -0.433 RESID 37 (E): H 8.815 8.815 8.198 0.617 RESID 38 (H): N 114.611 114.611 114.867 -0.256 RESID 38 (H): HA 4.846 4.846 4.723 0.123 RESID 38 (H): C 174.168 174.168 175.137 -0.969 RESID 38 (H): CA 55.189 55.189 57.051 -1.863 RESID 38 (H): CB 30.936 30.936 31.620 -0.684 RESID 38 (H): H 7.661 7.661 8.321 -0.660 RESID 39 (N): N 117.944 117.944 119.043 -1.099 RESID 39 (N): HA 4.900 4.900 4.822 0.078 RESID 39 (N): C 173.626 173.626 175.717 -2.091 RESID 39 (N): CA 52.634 52.634 51.968 0.666 RESID 39 (N): CB 39.436 39.436 38.928 0.508 RESID 39 (N): H 7.095 7.095 8.235 -1.140 RESID 40 (R): N 126.603 126.603 127.512 -0.909 RESID 40 (R): HA 4.142 4.142 4.212 -0.070 RESID 40 (R): C 178.292 178.292 177.333 0.959 RESID 40 (R): CA 59.371 59.371 59.009 0.362 RESID 40 (R): CB 29.919 29.919 29.743 0.176 RESID 40 (R): H 8.750 8.750 8.775 -0.025 RESID 41 (A): N 122.148 122.148 123.210 -1.062 RESID 41 (A): HA 4.202 4.202 4.154 0.048 RESID 41 (A): C 181.236 181.236 178.895 2.341 RESID 41 (A): CA 55.076 55.076 54.874 0.202 RESID 41 (A): CB 17.795 17.795 18.284 -0.489 RESID 41 (A): H 8.460 8.460 8.021 0.439 RESID 42 (A): N 122.394 122.394 118.792 3.602 RESID 42 (A): HA 4.224 4.224 4.257 -0.033 RESID 42 (A): C 178.949 178.949 178.916 0.033 RESID 42 (A): CA 54.423 54.423 53.681 0.742 RESID 42 (A): CB 19.786 19.786 18.750 1.036 RESID 42 (A): H 7.973 7.973 8.094 -0.121 RESID 43 (A): N 120.965 120.965 122.305 -1.340 RESID 43 (A): HA 3.788 3.788 4.136 -0.348 RESID 43 (A): C 179.994 179.994 179.816 0.178 RESID 43 (A): CA 56.189 56.189 55.098 1.091 RESID 43 (A): CB 18.033 18.033 18.435 -0.402 RESID 43 (A): H 8.170 8.170 7.593 0.577 RESID 44 (E): N 117.052 117.052 118.096 -1.044 RESID 44 (E): HA 3.953 3.953 4.101 -0.148 RESID 44 (E): C 179.698 179.698 178.781 0.917 RESID 44 (E): CA 58.934 58.934 58.441 0.493 RESID 44 (E): CB 29.126 29.126 29.555 -0.429 RESID 44 (E): H 8.240 8.240 8.436 -0.196 RESID 45 (F): N 122.282 122.282 121.307 0.975 RESID 45 (F): HA 4.232 4.232 4.261 -0.029 RESID 45 (F): C 177.994 177.994 176.443 1.551 RESID 45 (F): CA 61.170 61.170 61.055 0.115 RESID 45 (F): CB 38.225 38.225 39.069 -0.844 RESID 45 (F): H 8.068 8.068 7.557 0.511 RESID 46 (V): N 120.442 120.442 119.212 1.230 RESID 46 (V): HA 2.908 2.908 3.179 -0.271 RESID 46 (V): C 178.852 178.852 177.903 0.949 RESID 46 (V): CA 67.186 67.186 67.039 0.147 RESID 46 (V): CB 31.143 31.143 30.887 0.256 RESID 46 (V): H 8.363 8.363 7.576 0.787 RESID 47 (G): N 105.864 105.864 105.914 -0.050 RESID 47 (G): C 176.759 176.759 175.925 0.834 RESID 47 (G): CA 46.690 46.690 47.155 -0.465 RESID 47 (G): H 8.187 8.187 7.556 0.631 RESID 48 (S): N 118.796 118.796 117.207 1.589 RESID 48 (S): HA 4.201 4.201 4.181 0.020 RESID 48 (S): C 176.571 176.571 176.500 0.071 RESID 48 (S): CA 61.440 61.440 61.089 0.351 RESID 48 (S): CB 62.661 62.661 63.159 -0.498 RESID 48 (S): H 8.045 8.045 7.522 0.523 RESID 49 (V): N 114.967 114.967 119.297 -4.330 RESID 49 (V): HA 4.356 4.356 3.657 0.699 RESID 49 (V): C 175.807 175.807 176.598 -0.791 RESID 49 (V): CA 62.064 62.064 63.602 -1.538 RESID 49 (V): CB 31.110 31.110 31.710 -0.600 RESID 49 (V): H 7.040 7.040 7.829 -0.789 RESID 50 (N): N 119.765 119.765 115.232 4.533 RESID 50 (N): HA 5.134 5.134 4.720 0.414 RESID 50 (N): C 176.473 176.473 174.991 1.482 RESID 50 (N): CA 53.454 53.454 52.465 0.989 RESID 50 (N): CB 40.815 40.815 39.766 1.049 RESID 50 (N): H 7.364 7.364 7.942 -0.578 RESID 51 (G): N 110.407 110.407 107.273 3.134 RESID 51 (G): C 174.967 174.967 175.484 -0.517 RESID 51 (G): CA 47.543 47.543 45.421 2.122 RESID 51 (G): H 8.546 8.546 7.520 1.026 RESID 52 (G): N 106.482 106.482 109.557 -3.075 RESID 52 (G): C 174.134 174.134 174.362 -0.228 RESID 52 (G): CA 44.424 44.424 45.153 -0.729 RESID 52 (G): H 8.810 8.810 8.932 -0.122 RESID 53 (N): N 119.129 119.129 122.883 -3.754 RESID 53 (N): HA 4.738 4.738 4.619 0.119 RESID 53 (N): C 174.828 174.828 175.032 -0.204 RESID 53 (N): CA 52.654 52.654 53.299 -0.645 RESID 53 (N): CB 40.237 40.237 38.591 1.646 RESID 53 (N): H 7.330 7.330 8.080 -0.750 RESID 54 (R): N 125.094 125.094 125.761 -0.667 RESID 54 (R): HA 4.134 4.134 4.365 -0.231 RESID 54 (R): C 174.863 174.863 175.253 -0.390 RESID 54 (R): CA 55.132 55.132 55.385 -0.253 RESID 54 (R): CB 27.409 27.409 29.459 -2.050 RESID 54 (R): H 8.826 8.826 8.597 0.229 RESID 55 (T): N 117.920 117.920 118.205 -0.285 RESID 55 (T): HA 4.020 4.020 4.372 -0.352 RESID 55 (T): C 172.459 172.459 175.716 -3.257 RESID 55 (T): CA 63.451 63.451 63.201 0.250 RESID 55 (T): CB 69.158 69.158 69.462 -0.304 RESID 55 (T): H 6.994 6.994 7.761 -0.767 RESID 56 (V): N 117.300 117.300 126.262 -8.962 RESID 56 (V): HA 4.735 4.735 3.944 0.791 RESID 56 (V): CA 56.872 56.872 66.683 -9.811 RESID 56 (V): CB 34.378 34.378 29.987 4.391 RESID 56 (V): H 8.172 8.172 9.019 -0.847 RESID 57 (P): HA 5.350 5.350 4.962 0.388 RESID 57 (P): C 176.879 176.879 175.688 1.191 RESID 57 (P): CA 62.246 62.246 61.979 0.267 RESID 57 (P): CB 34.293 34.293 29.822 4.471 RESID 58 (T): N 120.440 120.440 120.321 0.119 RESID 58 (T): HA 5.042 5.042 4.971 0.070 RESID 58 (T): C 172.321 172.321 172.961 -0.640 RESID 58 (T): CA 63.449 63.449 62.564 0.885 RESID 58 (T): CB 71.892 71.892 71.664 0.228 RESID 58 (T): H 7.948 7.948 8.724 -0.776 RESID 59 (V): N 126.444 126.444 125.686 0.758 RESID 59 (V): HA 5.095 5.095 4.968 0.127 RESID 59 (V): C 173.176 173.176 173.206 -0.030 RESID 59 (V): CA 60.133 60.133 59.641 0.492 RESID 59 (V): CB 34.117 34.117 35.494 -1.377 RESID 59 (V): H 9.428 9.428 9.265 0.163 RESID 60 (K): N 126.183 126.183 129.029 -2.846 RESID 60 (K): HA 5.379 5.379 4.860 0.519 RESID 60 (K): C 175.404 175.404 175.049 0.355 RESID 60 (K): CA 54.611 54.611 54.812 -0.201 RESID 60 (K): CB 37.601 37.601 34.509 3.092 RESID 60 (K): H 9.214 9.214 8.933 0.281 RESID 61 (F): N 126.709 126.709 124.960 1.749 RESID 61 (F): HA 4.736 4.736 4.718 0.018 RESID 61 (F): C 178.102 178.102 177.048 1.054 RESID 61 (F): CA 58.048 58.048 57.044 1.004 RESID 61 (F): CB 41.221 41.221 40.884 0.337 RESID 61 (F): H 9.069 9.069 9.130 -0.061 RESID 62 (A): N 123.358 123.358 122.957 0.401 RESID 62 (A): HA 4.134 4.134 4.211 -0.077 RESID 62 (A): C 177.754 177.754 177.368 0.386 RESID 62 (A): CA 54.940 54.940 54.574 0.366 RESID 62 (A): CB 19.243 19.243 18.953 0.290 RESID 62 (A): H 9.728 9.728 8.554 1.174 RESID 63 (D): N 113.412 113.412 115.984 -2.572 RESID 63 (D): HA 4.586 4.586 4.549 0.037 RESID 63 (D): C 177.032 177.032 176.837 0.195 RESID 63 (D): CA 53.141 53.141 53.867 -0.727 RESID 63 (D): CB 40.040 40.040 40.399 -0.359 RESID 63 (D): H 7.675 7.675 7.997 -0.322 RESID 64 (G): N 109.285 109.285 108.053 1.232 RESID 64 (G): C 173.680 173.680 174.482 -0.802 RESID 64 (G): CA 45.328 45.328 44.773 0.555 RESID 64 (G): H 8.361 8.361 7.758 0.603 RESID 65 (S): N 117.733 117.733 120.355 -2.622 RESID 65 (S): HA 4.567 4.567 4.606 -0.039 RESID 65 (S): C 173.595 173.595 173.796 -0.201 RESID 65 (S): CA 58.964 58.964 59.465 -0.501 RESID 65 (S): CB 64.637 64.637 63.712 0.924 RESID 65 (S): H 8.287 8.287 8.657 -0.370 RESID 66 (T): N 106.725 106.725 117.509 -10.784 RESID 66 (T): HA 6.250 6.250 5.473 0.777 RESID 66 (T): C 175.730 175.730 173.840 1.890 RESID 66 (T): CA 59.494 59.494 60.291 -0.797 RESID 66 (T): CB 73.049 73.049 70.834 2.215 RESID 66 (T): H 8.221 8.221 8.387 -0.166 RESID 67 (L): N 117.517 117.517 125.871 -8.354 RESID 67 (L): HA 4.868 4.868 4.777 0.091 RESID 67 (L): C 176.030 176.030 175.323 0.707 RESID 67 (L): CA 54.768 54.768 54.675 0.093 RESID 67 (L): CB 47.406 47.406 46.552 0.854 RESID 67 (L): H 8.763 8.763 9.262 -0.499 RESID 68 (T): N 120.988 120.988 118.622 2.366 RESID 68 (T): HA 4.616 4.616 4.558 0.058 RESID 68 (T): C 173.201 173.201 173.968 -0.767 RESID 68 (T): CA 62.802 62.802 61.717 1.085 RESID 68 (T): CB 69.226 69.226 69.260 -0.034 RESID 68 (T): H 9.226 9.226 8.501 0.725 RESID 69 (N): N 122.679 122.679 124.121 -1.442 RESID 69 (N): HA 4.290 4.290 4.430 -0.140 RESID 69 (N): CA 54.466 54.466 53.497 0.969 RESID 69 (N): CB 38.731 38.731 38.374 0.357 RESID 69 (N): H 9.097 9.097 8.539 0.558 RESID 70 (P): HA 4.869 4.869 4.840 0.029 RESID 70 (P): C 177.239 177.239 176.135 1.104 RESID 70 (P): CA 63.057 63.057 62.139 0.917 RESID 70 (P): CB 32.153 32.153 33.705 -1.552 RESID 71 (S): N 115.373 115.373 113.134 2.239 RESID 71 (S): HA 4.620 4.620 4.487 0.133 RESID 71 (S): C 175.966 175.966 176.163 -0.197 RESID 71 (S): CA 56.624 56.624 56.360 0.264 RESID 71 (S): CB 65.562 65.562 64.207 1.355 RESID 71 (S): H 8.932 8.932 8.524 0.408 RESID 72 (A): N 124.008 124.008 129.246 -5.238 RESID 72 (A): HA 3.763 3.763 4.107 -0.344 RESID 72 (A): C 179.550 179.550 179.334 0.216 RESID 72 (A): CA 55.970 55.970 54.930 1.040 RESID 72 (A): CB 17.873 17.873 18.653 -0.780 RESID 72 (A): H 9.235 9.235 8.920 0.315 RESID 73 (D): N 116.584 116.584 118.496 -1.912 RESID 73 (D): HA 4.330 4.330 4.338 -0.008 RESID 73 (D): C 179.219 179.219 178.178 1.041 RESID 73 (D): CA 57.583 57.583 57.825 -0.242 RESID 73 (D): CB 40.300 40.300 40.601 -0.301 RESID 73 (D): H 8.277 8.277 7.891 0.386 RESID 74 (E): N 122.057 122.057 119.057 3.000 RESID 74 (E): HA 4.015 4.015 4.061 -0.046 RESID 74 (E): C 180.045 180.045 179.177 0.868 RESID 74 (E): CA 59.199 59.199 59.255 -0.056 RESID 74 (E): CB 30.074 30.074 29.321 0.753 RESID 74 (E): H 7.925 7.925 8.441 -0.516 RESID 75 (V): N 120.141 120.141 119.755 0.386 RESID 75 (V): HA 3.681 3.681 3.819 -0.138 RESID 75 (V): C 177.008 177.008 178.100 -1.092 RESID 75 (V): CA 67.172 67.172 66.466 0.706 RESID 75 (V): CB 31.237 31.237 31.128 0.109 RESID 75 (V): H 7.885 7.885 8.061 -0.176 RESID 76 (K): N 118.715 118.715 120.656 -1.941 RESID 76 (K): HA 3.827 3.827 4.003 -0.176 RESID 76 (K): C 178.105 178.105 178.567 -0.462 RESID 76 (K): CA 60.397 60.397 59.984 0.413 RESID 76 (K): CB 32.405 32.405 32.352 0.053 RESID 76 (K): H 8.298 8.298 8.154 0.144 RESID 77 (A): N 118.993 118.993 120.184 -1.191 RESID 77 (A): HA 4.031 4.031 4.200 -0.169 RESID 77 (A): C 180.450 180.450 179.983 0.467 RESID 77 (A): CA 54.820 54.820 54.746 0.074 RESID 77 (A): CB 18.200 18.200 18.318 -0.118 RESID 77 (A): H 7.985 7.985 7.816 0.169 RESID 78 (K): N 119.952 119.952 118.699 1.253 RESID 78 (K): HA 3.975 3.975 4.025 -0.050 RESID 78 (K): C 177.949 177.949 178.323 -0.374 RESID 78 (K): CA 58.079 58.079 57.417 0.662 RESID 78 (K): CB 31.342 31.342 31.856 -0.514 RESID 78 (K): H 7.480 7.480 7.676 -0.196 RESID 79 (L): N 118.729 118.729 121.807 -3.078 RESID 79 (L): HA 4.036 4.036 4.074 -0.038 RESID 79 (L): C 180.234 180.234 178.354 1.880 RESID 79 (L): CA 58.096 58.096 58.158 -0.062 RESID 79 (L): CB 41.776 41.776 41.629 0.147 RESID 79 (L): H 8.075 8.075 8.218 -0.143 RESID 80 (V): N 118.567 118.567 114.541 4.026 RESID 80 (V): HA 3.733 3.733 3.673 0.060 RESID 80 (V): C 178.390 178.390 177.422 0.968 RESID 80 (V): CA 65.895 65.895 66.431 -0.536 RESID 80 (V): CB 31.961 31.961 31.104 0.857 RESID 80 (V): H 7.867 7.867 7.817 0.050 RESID 81 (K): N 121.106 121.106 119.615 1.491 RESID 81 (K): HA 4.092 4.092 4.042 0.050 RESID 81 (K): C 179.434 179.434 178.246 1.188 RESID 81 (K): CA 58.943 58.943 58.536 0.407 RESID 81 (K): CB 32.497 32.497 32.251 0.246 RESID 81 (K): H 7.565 7.565 7.160 0.405 RESID 82 (I): N 117.365 117.365 116.196 1.169 RESID 82 (I): HA 3.953 3.953 3.977 -0.024 RESID 82 (I): C 177.482 177.482 177.397 0.085 RESID 82 (I): CA 63.598 63.598 62.503 1.095 RESID 82 (I): CB 38.372 38.372 37.916 0.456 RESID 82 (I): H 8.124 8.124 7.869 0.255 RESID 83 (A): N 123.334 123.334 121.094 2.240 RESID 83 (A): HA 4.279 4.279 4.165 0.114 RESID 83 (A): C 179.104 179.104 178.859 0.245 RESID 83 (A): CA 53.851 53.851 53.657 0.194 RESID 83 (A): CB 18.769 18.769 19.410 -0.641 RESID 83 (A): H 7.867 7.867 8.319 -0.452 RESID 84 (G): N 105.962 105.962 107.221 -1.259 RESID 84 (G): C 174.779 174.779 174.572 0.207 RESID 84 (G): CA 45.847 45.847 46.006 -0.159 RESID 84 (G): H 8.019 8.019 7.977 0.042 RESID 85 (L): N 120.702 120.702 119.958 0.744 RESID 85 (L): HA 4.275 4.275 4.459 -0.184 RESID 85 (L): C 177.609 177.609 176.603 1.006 RESID 85 (L): CA 55.511 55.511 54.410 1.101 RESID 85 (L): CB 42.449 42.449 42.035 0.414 RESID 85 (L): H 7.727 7.727 7.471 0.256 RESID 86 (E): N 120.386 120.386 116.366 4.020 RESID 86 (E): HA 4.154 4.154 3.812 0.342 RESID 86 (E): C 176.359 176.359 175.144 1.215 RESID 86 (E): CA 56.941 56.941 57.608 -0.667 RESID 86 (E): CB 30.180 30.180 28.447 1.733 RESID 86 (E): H 8.238 8.238 8.639 -0.401 RESID 87 (H): N 119.393 119.393 118.635 0.758 RESID 87 (H): HA 4.590 4.590 4.736 -0.146 RESID 87 (H): C 174.000 174.000 173.886 0.114 RESID 87 (H): CA 56.146 56.146 55.062 1.084 RESID 87 (H): CB 30.335 30.335 29.254 1.081 RESID 87 (H): H 8.177 8.177 8.010 0.167 N HA C CA CB H RESID 3 (T): 7.048 -0.057 -1.078 -1.131 0.870 0.355 RESID 4 (A): 1.527 -0.630 0.076 1.486 0.315 0.450 RESID 5 (A): -4.642 0.055 -1.351 -0.956 0.205 -0.144 RESID 6 (L): 0.561 0.086 -1.154 -0.110 3.199 -0.473 RESID 7 (T): -2.359 -0.072 -1.142 -0.465 1.789 -0.449 RESID 8 (I): -2.835 -0.156 -2.133 -0.682 -0.265 -0.090 RESID 9 (Y): 1.948 0.719 1.740 -0.837 0.889 -0.070 RESID 10 (T): -0.510 0.182 0.572 0.114 0.756 0.540 RESID 11 (T): -9.655 0.188 2.777 -0.681 0.877 -1.540 RESID 12 (S): -1.666 -0.259 -0.175 -1.154 -0.748 0.195 RESID 13 (W): -2.725 -0.001 -0.261 -1.400 -0.621 -0.481 RESID 14 (C): -4.009 -0.452 ----- -5.015 14.908 -1.575 RESID 16 (Y): ----- -0.137 0.858 2.742 0.947 ----- RESID 17 (C): -1.511 -0.177 -1.504 6.080 7.616 0.946 RESID 18 (L): -3.669 -0.008 0.985 1.144 -0.452 -0.577 RESID 19 (R): -0.094 -0.023 0.573 0.413 0.731 0.020 RESID 20 (L): 0.735 0.042 -0.433 -0.300 -0.796 0.078 RESID 21 (K): -1.321 -0.238 0.130 1.174 -0.568 -0.240 RESID 22 (T): 3.677 -0.266 0.112 1.291 0.099 -0.005 RESID 23 (A): 0.146 0.188 1.316 -0.007 0.627 0.345 RESID 24 (L): 2.199 0.069 0.412 0.727 -1.838 0.159 RESID 25 (T): 3.199 0.022 1.374 0.479 -0.098 0.577 RESID 26 (A): 2.435 -0.050 0.159 0.711 -0.412 0.334 RESID 27 (N): -0.313 -0.041 -2.286 0.560 1.548 -0.410 RESID 28 (R): -2.244 -0.050 0.213 -0.270 -1.758 0.619 RESID 29 (I): 0.861 -0.129 -0.015 -0.481 0.562 -0.418 RESID 30 (A): -0.849 -0.136 0.224 -0.071 1.173 -0.326 RESID 31 (Y): -7.337 -0.173 -0.849 0.566 0.288 0.040 RESID 32 (D): -0.118 0.004 -0.170 0.313 -1.418 -0.024 RESID 33 (E): 1.472 -0.095 -0.811 -0.178 0.963 0.344 RESID 34 (V): 5.517 0.082 -3.568 -0.124 2.552 0.025 RESID 35 (D): 3.774 0.542 1.299 4.862 0.827 -0.344 RESID 36 (I): 4.017 0.230 -0.110 0.068 0.236 0.965 RESID 37 (E): 3.335 0.167 -0.456 -0.167 -0.433 0.617 RESID 38 (H): -0.256 0.123 -0.969 -1.863 -0.684 -0.660 RESID 39 (N): -1.099 0.078 -2.091 0.666 0.508 -1.140 RESID 40 (R): -0.909 -0.070 0.959 0.362 0.176 -0.025 RESID 41 (A): -1.062 0.048 2.341 0.202 -0.489 0.439 RESID 42 (A): 3.602 -0.033 0.033 0.742 1.036 -0.121 RESID 43 (A): -1.340 -0.348 0.178 1.091 -0.402 0.577 RESID 44 (E): -1.044 -0.148 0.917 0.493 -0.429 -0.196 RESID 45 (F): 0.975 -0.029 1.551 0.115 -0.844 0.511 RESID 46 (V): 1.230 -0.271 0.949 0.147 0.256 0.787 RESID 47 (G): -0.050 ----- 0.834 -0.465 ----- 0.631 RESID 48 (S): 1.589 0.020 0.071 0.351 -0.498 0.523 RESID 49 (V): -4.330 0.699 -0.791 -1.538 -0.600 -0.789 RESID 50 (N): 4.533 0.414 1.482 0.989 1.049 -0.578 RESID 51 (G): 3.134 ----- -0.517 2.122 ----- 1.026 RESID 52 (G): -3.075 ----- -0.228 -0.729 ----- -0.122 RESID 53 (N): -3.754 0.119 -0.204 -0.645 1.646 -0.750 RESID 54 (R): -0.667 -0.231 -0.390 -0.253 -2.050 0.229 RESID 55 (T): -0.285 -0.352 -3.257 0.250 -0.304 -0.767 RESID 56 (V): -8.962 0.791 ----- -9.811 4.391 -0.847 RESID 57 (P): ----- 0.388 1.191 0.267 4.471 ----- RESID 58 (T): 0.119 0.070 -0.640 0.885 0.228 -0.776 RESID 59 (V): 0.758 0.127 -0.030 0.492 -1.377 0.163 RESID 60 (K): -2.846 0.519 0.355 -0.201 3.092 0.281 RESID 61 (F): 1.749 0.018 1.054 1.004 0.337 -0.061 RESID 62 (A): 0.401 -0.077 0.386 0.366 0.290 1.174 RESID 63 (D): -2.572 0.037 0.195 -0.727 -0.359 -0.322 RESID 64 (G): 1.232 ----- -0.802 0.555 ----- 0.603 RESID 65 (S): -2.622 -0.039 -0.201 -0.501 0.924 -0.370 RESID 66 (T): -10.784 0.777 1.890 -0.797 2.215 -0.166 RESID 67 (L): -8.354 0.091 0.707 0.093 0.854 -0.499 RESID 68 (T): 2.366 0.058 -0.767 1.085 -0.034 0.725 RESID 69 (N): -1.442 -0.140 ----- 0.969 0.357 0.558 RESID 70 (P): ----- 0.029 1.104 0.917 -1.552 ----- RESID 71 (S): 2.239 0.133 -0.197 0.264 1.355 0.408 RESID 72 (A): -5.238 -0.344 0.216 1.040 -0.780 0.315 RESID 73 (D): -1.912 -0.008 1.041 -0.242 -0.301 0.386 RESID 74 (E): 3.000 -0.046 0.868 -0.056 0.753 -0.516 RESID 75 (V): 0.386 -0.138 -1.092 0.706 0.109 -0.176 RESID 76 (K): -1.941 -0.176 -0.462 0.413 0.053 0.144 RESID 77 (A): -1.191 -0.169 0.467 0.074 -0.118 0.169 RESID 78 (K): 1.253 -0.050 -0.374 0.662 -0.514 -0.196 RESID 79 (L): -3.078 -0.038 1.880 -0.062 0.147 -0.143 RESID 80 (V): 4.026 0.060 0.968 -0.536 0.857 0.050 RESID 81 (K): 1.491 0.050 1.188 0.407 0.246 0.405 RESID 82 (I): 1.169 -0.024 0.085 1.095 0.456 0.255 RESID 83 (A): 2.240 0.114 0.245 0.194 -0.641 -0.452 RESID 84 (G): -1.259 ----- 0.207 -0.159 ----- 0.042 RESID 85 (L): 0.744 -0.184 1.006 1.101 0.414 0.256 RESID 86 (E): 4.020 0.342 1.215 -0.667 1.733 -0.401 RESID 87 (H): 0.758 -0.146 0.114 1.084 1.081 0.167 DATA CS_STAT_INFO N RMS: 3.336 ppm Count: 81 Average Difference: 0.376 +/- 3.336 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 90 Average Difference: -0.048 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 82 Average Difference: -0.088 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.664 ppm Count: 85 Average Difference: -0.121 +/- 1.670 ppm DATA CS_STAT_INFO CB RMS: 2.257 ppm Count: 80 Average Difference: -0.646 +/- 2.176 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 81 Average Difference: -0.002 +/- 0.543 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.561 -0.366 RESID 2 (V): C 175.805 175.805 174.295 1.510 RESID 2 (V): CA 62.388 62.388 61.522 0.867 RESID 2 (V): CB 32.777 32.777 34.101 -1.324 RESID 3 (T): N 119.229 119.229 119.878 -0.649 RESID 3 (T): HA 4.259 4.259 4.622 -0.363 RESID 3 (T): C 173.761 173.761 173.423 0.338 RESID 3 (T): CA 61.673 61.673 61.981 -0.308 RESID 3 (T): CB 69.846 69.846 69.403 0.443 RESID 3 (T): H 8.256 8.256 8.351 -0.095 RESID 4 (A): N 126.635 126.635 130.431 -3.796 RESID 4 (A): HA 4.154 4.154 4.811 -0.657 RESID 4 (A): C 177.002 177.002 176.442 0.560 RESID 4 (A): CA 52.159 52.159 51.306 0.854 RESID 4 (A): CB 19.512 19.512 19.898 -0.386 RESID 4 (A): H 8.367 8.367 8.482 -0.115 RESID 5 (A): N 123.621 123.621 126.272 -2.651 RESID 5 (A): HA 4.267 4.267 4.504 -0.237 RESID 5 (A): C 176.288 176.288 176.175 0.113 RESID 5 (A): CA 52.894 52.894 52.279 0.615 RESID 5 (A): CB 19.494 19.494 19.899 -0.405 RESID 5 (A): H 8.374 8.374 8.457 -0.083 RESID 6 (L): N 115.731 115.731 112.706 3.025 RESID 6 (L): HA 4.648 4.648 5.372 -0.724 RESID 6 (L): C 175.007 175.007 175.089 -0.082 RESID 6 (L): CA 54.263 54.263 53.105 1.159 RESID 6 (L): CB 44.224 44.224 44.574 -0.350 RESID 6 (L): H 7.478 7.478 7.299 0.179 RESID 7 (T): N 119.383 119.383 119.855 -0.472 RESID 7 (T): HA 4.906 4.906 4.894 0.012 RESID 7 (T): C 172.657 172.657 173.403 -0.746 RESID 7 (T): CA 61.586 61.586 62.079 -0.493 RESID 7 (T): CB 70.917 70.917 69.432 1.485 RESID 7 (T): H 8.342 8.342 9.038 -0.696 RESID 8 (I): N 124.711 124.711 127.483 -2.772 RESID 8 (I): HA 4.575 4.575 4.331 0.244 RESID 8 (I): C 172.650 172.650 174.558 -1.908 RESID 8 (I): CA 59.206 59.206 59.975 -0.769 RESID 8 (I): CB 40.150 40.150 40.175 -0.025 RESID 8 (I): H 9.050 9.050 9.049 0.001 RESID 9 (Y): N 128.517 128.517 127.693 0.824 RESID 9 (Y): HA 5.425 5.425 4.573 0.852 RESID 9 (Y): C 176.445 176.445 175.012 1.433 RESID 9 (Y): CA 57.397 57.397 58.727 -1.330 RESID 9 (Y): CB 39.232 39.232 38.511 0.721 RESID 9 (Y): H 9.094 9.094 8.288 0.806 RESID 10 (T): N 112.214 112.214 113.315 -1.101 RESID 10 (T): HA 4.778 4.778 4.688 0.090 RESID 10 (T): C 173.410 173.410 173.262 0.148 RESID 10 (T): CA 59.893 59.893 60.643 -0.750 RESID 10 (T): CB 72.063 72.063 71.867 0.196 RESID 10 (T): H 8.824 8.824 8.098 0.726 RESID 11 (T): N 103.866 103.866 113.004 -9.138 RESID 11 (T): HA 4.585 4.585 4.680 -0.095 RESID 11 (T): C 176.335 176.335 175.481 0.854 RESID 11 (T): CA 60.389 60.389 59.422 0.967 RESID 11 (T): CB 72.584 72.584 70.755 1.829 RESID 11 (T): H 6.667 6.667 8.040 -1.373 RESID 12 (S): N 116.991 116.991 115.655 1.336 RESID 12 (S): HA 4.134 4.134 4.589 -0.455 RESID 12 (S): C 174.863 174.863 174.914 -0.051 RESID 12 (S): CA 61.183 61.183 59.623 1.560 RESID 12 (S): CB 62.845 62.845 63.220 -0.375 RESID 12 (S): H 9.561 9.561 9.383 0.178 RESID 13 (W): N 117.675 117.675 121.457 -3.782 RESID 13 (W): HA 4.775 4.775 4.725 0.050 RESID 13 (W): C 175.144 175.144 176.820 -1.676 RESID 13 (W): CA 54.555 54.555 56.879 -2.324 RESID 13 (W): CB 28.292 28.292 28.833 -0.541 RESID 13 (W): H 6.996 6.996 7.688 -0.692 RESID 14 (C): N 120.513 120.513 116.080 4.433 RESID 14 (C): HA 4.498 4.498 5.040 -0.542 RESID 14 (C): CA 53.859 53.859 57.027 -3.168 RESID 14 (C): CB 44.419 44.419 29.470 14.949 RESID 14 (C): H 6.755 6.755 7.581 -0.826 RESID 16 (Y): HA 4.377 4.377 4.242 0.135 RESID 16 (Y): C 177.495 177.495 176.989 0.506 RESID 16 (Y): CA 60.662 60.662 60.894 -0.232 RESID 16 (Y): CB 37.852 37.852 38.277 -0.425 RESID 17 (C): N 114.160 114.160 117.144 -2.984 RESID 17 (C): HA 3.923 3.923 3.984 -0.061 RESID 17 (C): C 174.680 174.680 176.700 -2.020 RESID 17 (C): CA 65.302 65.302 62.460 2.842 RESID 17 (C): CB 33.986 33.986 25.984 8.002 RESID 17 (C): H 8.495 8.495 8.318 0.177 RESID 18 (L): N 119.295 119.295 120.809 -1.514 RESID 18 (L): HA 4.031 4.031 3.827 0.204 RESID 18 (L): C 179.001 179.001 178.578 0.423 RESID 18 (L): CA 58.234 58.234 58.047 0.187 RESID 18 (L): CB 41.205 41.205 41.860 -0.655 RESID 18 (L): H 7.311 7.311 7.701 -0.390 RESID 19 (R): N 119.771 119.771 119.399 0.372 RESID 19 (R): HA 3.998 3.998 3.870 0.128 RESID 19 (R): C 178.949 178.949 178.654 0.295 RESID 19 (R): CA 59.597 59.597 59.652 -0.055 RESID 19 (R): CB 30.006 30.006 29.906 0.100 RESID 19 (R): H 7.469 7.469 8.027 -0.558 RESID 20 (L): N 120.802 120.802 120.018 0.784 RESID 20 (L): HA 4.097 4.097 3.885 0.212 RESID 20 (L): C 177.928 177.928 177.735 0.193 RESID 20 (L): CA 57.757 57.757 57.856 -0.099 RESID 20 (L): CB 40.940 40.940 41.500 -0.560 RESID 20 (L): H 8.150 8.150 7.794 0.356 RESID 21 (K): N 117.910 117.910 118.996 -1.086 RESID 21 (K): HA 3.280 3.280 3.529 -0.249 RESID 21 (K): C 178.851 178.851 178.817 0.034 RESID 21 (K): CA 61.353 61.353 59.845 1.508 RESID 21 (K): CB 31.698 31.698 32.050 -0.352 RESID 21 (K): H 7.854 7.854 7.883 -0.029 RESID 22 (T): N 115.451 115.451 116.108 -0.657 RESID 22 (T): HA 3.889 3.889 3.972 -0.083 RESID 22 (T): C 176.571 176.571 176.178 0.393 RESID 22 (T): CA 66.849 66.849 66.788 0.061 RESID 22 (T): CB 68.793 68.793 68.680 0.113 RESID 22 (T): H 8.125 8.125 8.156 -0.031 RESID 23 (A): N 125.218 125.218 124.570 0.648 RESID 23 (A): HA 4.274 4.274 4.067 0.207 RESID 23 (A): C 180.948 180.948 179.611 1.337 RESID 23 (A): CA 55.003 55.003 55.225 -0.222 RESID 23 (A): CB 18.842 18.842 18.126 0.716 RESID 23 (A): H 7.892 7.892 7.660 0.232 RESID 24 (L): N 120.007 120.007 117.553 2.454 RESID 24 (L): HA 4.018 4.018 3.959 0.059 RESID 24 (L): C 179.738 179.738 179.359 0.379 RESID 24 (L): CA 58.807 58.807 57.820 0.987 RESID 24 (L): CB 39.814 39.814 41.498 -1.684 RESID 24 (L): H 8.775 8.775 8.333 0.442 RESID 25 (T): N 118.777 118.777 116.029 2.748 RESID 25 (T): HA 4.175 4.175 4.126 0.049 RESID 25 (T): C 178.539 178.539 177.159 1.380 RESID 25 (T): CA 67.138 67.138 66.460 0.678 RESID 25 (T): CB 68.679 68.679 68.500 0.179 RESID 25 (T): H 8.636 8.636 8.060 0.576 RESID 26 (A): N 126.122 126.122 124.364 1.758 RESID 26 (A): HA 4.188 4.188 4.178 0.010 RESID 26 (A): C 178.536 178.536 178.891 -0.355 RESID 26 (A): CA 55.134 55.134 54.578 0.556 RESID 26 (A): CB 17.887 17.887 18.382 -0.495 RESID 26 (A): H 8.357 8.357 8.143 0.214 RESID 27 (N): N 114.755 114.755 116.033 -1.278 RESID 27 (N): HA 4.697 4.697 4.766 -0.069 RESID 27 (N): C 172.751 172.751 174.414 -1.663 RESID 27 (N): CA 53.712 53.712 53.082 0.630 RESID 27 (N): CB 40.648 40.648 38.837 1.810 RESID 27 (N): H 7.456 7.456 7.824 -0.368 RESID 28 (R): N 115.444 115.444 112.820 2.624 RESID 28 (R): HA 3.934 3.934 3.825 0.109 RESID 28 (R): C 175.075 175.075 175.382 -0.307 RESID 28 (R): CA 57.091 57.091 57.708 -0.617 RESID 28 (R): CB 26.393 26.393 27.013 -0.620 RESID 28 (R): H 8.183 8.183 7.513 0.670 RESID 29 (I): N 120.976 120.976 121.327 -0.351 RESID 29 (I): HA 4.079 4.079 4.191 -0.112 RESID 29 (I): C 175.050 175.050 175.019 0.031 RESID 29 (I): CA 60.664 60.664 61.065 -0.401 RESID 29 (I): CB 38.695 38.695 37.929 0.766 RESID 29 (I): H 8.004 8.004 8.213 -0.209 RESID 30 (A): N 131.099 131.099 131.851 -0.752 RESID 30 (A): HA 4.168 4.168 4.407 -0.239 RESID 30 (A): C 176.360 176.360 175.608 0.752 RESID 30 (A): CA 51.819 51.819 51.509 0.310 RESID 30 (A): CB 19.641 19.641 19.499 0.142 RESID 30 (A): H 8.329 8.329 8.537 -0.208 RESID 31 (Y): N 114.363 114.363 120.491 -6.128 RESID 31 (Y): HA 5.133 5.133 5.458 -0.325 RESID 31 (Y): C 173.470 173.470 174.085 -0.615 RESID 31 (Y): CA 55.522 55.522 54.378 1.144 RESID 31 (Y): CB 41.184 41.184 40.962 0.222 RESID 31 (Y): H 7.509 7.509 7.623 -0.114 RESID 32 (D): N 120.754 120.754 121.866 -1.112 RESID 32 (D): HA 4.926 4.926 4.879 0.047 RESID 32 (D): C 174.611 174.611 175.199 -0.588 RESID 32 (D): CA 52.875 52.875 52.081 0.794 RESID 32 (D): CB 42.843 42.843 43.193 -0.350 RESID 32 (D): H 8.517 8.517 8.862 -0.345 RESID 33 (E): N 124.650 124.650 124.083 0.567 RESID 33 (E): HA 5.205 5.205 5.075 0.130 RESID 33 (E): C 175.049 175.049 175.957 -0.908 RESID 33 (E): CA 54.489 54.489 55.368 -0.879 RESID 33 (E): CB 32.425 32.425 30.642 1.783 RESID 33 (E): H 8.836 8.836 8.598 0.238 RESID 34 (V): N 128.112 128.112 123.133 4.979 RESID 34 (V): HA 4.062 4.062 4.185 -0.123 RESID 34 (V): C 173.620 173.620 176.763 -3.143 RESID 34 (V): CA 61.427 61.427 61.159 0.268 RESID 34 (V): CB 34.690 34.690 33.279 1.411 RESID 34 (V): H 8.615 8.615 8.430 0.185 RESID 35 (D): N 127.319 127.319 124.809 2.510 RESID 35 (D): HA 4.937 4.937 4.426 0.511 RESID 35 (D): C 179.260 179.260 178.056 1.204 RESID 35 (D): CA 61.428 61.428 56.296 5.132 RESID 35 (D): CB 41.858 41.858 40.137 1.721 RESID 35 (D): H 8.458 8.458 8.950 -0.492 RESID 36 (I): N 119.537 119.537 116.905 2.632 RESID 36 (I): HA 4.360 4.360 3.977 0.383 RESID 36 (I): C 176.943 176.943 176.907 0.036 RESID 36 (I): CA 63.681 63.681 63.838 -0.157 RESID 36 (I): CB 37.637 37.637 37.167 0.470 RESID 36 (I): H 8.833 8.833 7.731 1.102 RESID 37 (E): N 122.074 122.074 119.273 2.801 RESID 37 (E): HA 4.131 4.131 3.771 0.360 RESID 37 (E): C 177.224 177.224 178.206 -0.982 RESID 37 (E): CA 58.503 58.503 58.688 -0.185 RESID 37 (E): CB 29.312 29.312 29.363 -0.051 RESID 37 (E): H 8.815 8.815 8.261 0.554 RESID 38 (H): N 114.611 114.611 113.407 1.204 RESID 38 (H): HA 4.846 4.846 4.682 0.164 RESID 38 (H): C 174.168 174.168 175.276 -1.108 RESID 38 (H): CA 55.189 55.189 57.465 -2.276 RESID 38 (H): CB 30.936 30.936 31.373 -0.437 RESID 38 (H): H 7.661 7.661 8.275 -0.614 RESID 39 (N): N 117.944 117.944 117.830 0.114 RESID 39 (N): HA 4.900 4.900 5.028 -0.128 RESID 39 (N): C 173.626 173.626 175.478 -1.852 RESID 39 (N): CA 52.634 52.634 52.169 0.465 RESID 39 (N): CB 39.436 39.436 39.648 -0.212 RESID 39 (N): H 7.095 7.095 7.646 -0.551 RESID 40 (R): N 126.603 126.603 123.968 2.635 RESID 40 (R): HA 4.142 4.142 4.098 0.044 RESID 40 (R): C 178.292 178.292 177.555 0.737 RESID 40 (R): CA 59.371 59.371 59.265 0.106 RESID 40 (R): CB 29.919 29.919 29.602 0.317 RESID 40 (R): H 8.750 8.750 8.946 -0.196 RESID 41 (A): N 122.148 122.148 121.834 0.314 RESID 41 (A): HA 4.202 4.202 4.155 0.047 RESID 41 (A): C 181.236 181.236 179.456 1.780 RESID 41 (A): CA 55.076 55.076 54.720 0.356 RESID 41 (A): CB 17.795 17.795 17.871 -0.076 RESID 41 (A): H 8.460 8.460 8.519 -0.059 RESID 42 (A): N 122.394 122.394 119.377 3.017 RESID 42 (A): HA 4.224 4.224 4.192 0.032 RESID 42 (A): C 178.949 178.949 178.881 0.068 RESID 42 (A): CA 54.423 54.423 53.894 0.529 RESID 42 (A): CB 19.786 19.786 19.042 0.744 RESID 42 (A): H 7.973 7.973 7.544 0.429 RESID 43 (A): N 120.965 120.965 121.778 -0.813 RESID 43 (A): HA 3.788 3.788 4.106 -0.318 RESID 43 (A): C 179.994 179.994 180.326 -0.332 RESID 43 (A): CA 56.189 56.189 54.986 1.204 RESID 43 (A): CB 18.033 18.033 18.311 -0.278 RESID 43 (A): H 8.170 8.170 7.719 0.451 RESID 44 (E): N 117.052 117.052 119.263 -2.211 RESID 44 (E): HA 3.953 3.953 4.106 -0.153 RESID 44 (E): C 179.698 179.698 178.382 1.316 RESID 44 (E): CA 58.934 58.934 58.806 0.128 RESID 44 (E): CB 29.126 29.126 29.285 -0.159 RESID 44 (E): H 8.240 8.240 8.707 -0.467 RESID 45 (F): N 122.282 122.282 120.878 1.404 RESID 45 (F): HA 4.232 4.232 4.287 -0.055 RESID 45 (F): C 177.994 177.994 176.819 1.175 RESID 45 (F): CA 61.170 61.170 61.227 -0.057 RESID 45 (F): CB 38.225 38.225 38.829 -0.604 RESID 45 (F): H 8.068 8.068 7.469 0.599 RESID 46 (V): N 120.442 120.442 118.164 2.278 RESID 46 (V): HA 2.908 2.908 3.186 -0.278 RESID 46 (V): C 178.852 178.852 178.108 0.744 RESID 46 (V): CA 67.186 67.186 66.461 0.725 RESID 46 (V): CB 31.143 31.143 31.053 0.090 RESID 46 (V): H 8.363 8.363 7.599 0.764 RESID 47 (G): N 105.864 105.864 106.616 -0.752 RESID 47 (G): C 176.759 176.759 175.894 0.865 RESID 47 (G): CA 46.690 46.690 47.023 -0.333 RESID 47 (G): H 8.187 8.187 7.576 0.611 RESID 48 (S): N 118.796 118.796 117.454 1.342 RESID 48 (S): HA 4.201 4.201 4.180 0.021 RESID 48 (S): C 176.571 176.571 176.172 0.399 RESID 48 (S): CA 61.440 61.440 61.419 0.021 RESID 48 (S): CB 62.661 62.661 62.690 -0.029 RESID 48 (S): H 8.045 8.045 8.102 -0.057 RESID 49 (V): N 114.967 114.967 118.881 -3.914 RESID 49 (V): HA 4.356 4.356 3.782 0.574 RESID 49 (V): C 175.807 175.807 175.612 0.195 RESID 49 (V): CA 62.064 62.064 62.732 -0.668 RESID 49 (V): CB 31.110 31.110 31.658 -0.548 RESID 49 (V): H 7.040 7.040 7.816 -0.776 RESID 50 (N): N 119.765 119.765 116.474 3.291 RESID 50 (N): HA 5.134 5.134 4.713 0.421 RESID 50 (N): C 176.473 176.473 175.940 0.533 RESID 50 (N): CA 53.454 53.454 54.399 -0.945 RESID 50 (N): CB 40.815 40.815 41.173 -0.358 RESID 50 (N): H 7.364 7.364 7.591 -0.227 RESID 51 (G): N 110.407 110.407 107.487 2.920 RESID 51 (G): C 174.967 174.967 173.201 1.766 RESID 51 (G): CA 47.543 47.543 44.704 2.839 RESID 51 (G): H 8.546 8.546 8.438 0.108 RESID 52 (G): N 106.482 106.482 109.516 -3.034 RESID 52 (G): C 174.134 174.134 174.387 -0.253 RESID 52 (G): CA 44.424 44.424 45.125 -0.701 RESID 52 (G): H 8.810 8.810 8.424 0.386 RESID 53 (N): N 119.129 119.129 119.780 -0.651 RESID 53 (N): HA 4.738 4.738 4.691 0.047 RESID 53 (N): C 174.828 174.828 174.452 0.376 RESID 53 (N): CA 52.654 52.654 52.276 0.378 RESID 53 (N): CB 40.237 40.237 39.305 0.932 RESID 53 (N): H 7.330 7.330 8.091 -0.761 RESID 54 (R): N 125.094 125.094 128.008 -2.914 RESID 54 (R): HA 4.134 4.134 4.294 -0.160 RESID 54 (R): C 174.863 174.863 175.279 -0.416 RESID 54 (R): CA 55.132 55.132 55.917 -0.785 RESID 54 (R): CB 27.409 27.409 29.518 -2.109 RESID 54 (R): H 8.826 8.826 8.590 0.236 RESID 55 (T): N 117.920 117.920 121.117 -3.197 RESID 55 (T): HA 4.020 4.020 4.332 -0.312 RESID 55 (T): C 172.459 172.459 175.380 -2.921 RESID 55 (T): CA 63.451 63.451 62.809 0.642 RESID 55 (T): CB 69.158 69.158 69.328 -0.170 RESID 55 (T): H 6.994 6.994 8.158 -1.164 RESID 56 (V): N 117.300 117.300 126.074 -8.774 RESID 56 (V): HA 4.735 4.735 4.077 0.658 RESID 56 (V): CA 56.872 56.872 66.238 -9.366 RESID 56 (V): CB 34.378 34.378 29.420 4.958 RESID 56 (V): H 8.172 8.172 8.880 -0.708 RESID 57 (P): HA 5.350 5.350 4.928 0.422 RESID 57 (P): C 176.879 176.879 176.212 0.667 RESID 57 (P): CA 62.246 62.246 61.999 0.247 RESID 57 (P): CB 34.293 34.293 29.827 4.466 RESID 58 (T): N 120.440 120.440 118.071 2.369 RESID 58 (T): HA 5.042 5.042 4.607 0.435 RESID 58 (T): C 172.321 172.321 173.711 -1.390 RESID 58 (T): CA 63.449 63.449 64.083 -0.634 RESID 58 (T): CB 71.892 71.892 69.615 2.277 RESID 58 (T): H 7.948 7.948 8.428 -0.480 RESID 59 (V): N 126.444 126.444 128.302 -1.858 RESID 59 (V): HA 5.095 5.095 4.484 0.611 RESID 59 (V): C 173.176 173.176 173.570 -0.394 RESID 59 (V): CA 60.133 60.133 60.411 -0.278 RESID 59 (V): CB 34.117 34.117 33.898 0.219 RESID 59 (V): H 9.428 9.428 8.671 0.757 RESID 60 (K): N 126.183 126.183 129.559 -3.376 RESID 60 (K): HA 5.379 5.379 4.930 0.449 RESID 60 (K): C 175.404 175.404 175.296 0.108 RESID 60 (K): CA 54.611 54.611 54.761 -0.151 RESID 60 (K): CB 37.601 37.601 34.043 3.558 RESID 60 (K): H 9.214 9.214 8.942 0.272 RESID 61 (F): N 126.709 126.709 124.541 2.168 RESID 61 (F): HA 4.736 4.736 5.028 -0.292 RESID 61 (F): C 178.102 178.102 177.399 0.703 RESID 61 (F): CA 58.048 58.048 57.750 0.298 RESID 61 (F): CB 41.221 41.221 40.816 0.405 RESID 61 (F): H 9.069 9.069 9.410 -0.341 RESID 62 (A): N 123.358 123.358 125.189 -1.831 RESID 62 (A): HA 4.134 4.134 4.049 0.085 RESID 62 (A): C 177.754 177.754 177.849 -0.095 RESID 62 (A): CA 54.940 54.940 54.744 0.196 RESID 62 (A): CB 19.243 19.243 18.374 0.869 RESID 62 (A): H 9.728 9.728 8.929 0.799 RESID 63 (D): N 113.412 113.412 115.268 -1.856 RESID 63 (D): HA 4.586 4.586 4.512 0.074 RESID 63 (D): C 177.032 177.032 177.584 -0.552 RESID 63 (D): CA 53.141 53.141 54.228 -1.087 RESID 63 (D): CB 40.040 40.040 40.686 -0.646 RESID 63 (D): H 7.675 7.675 8.039 -0.364 RESID 64 (G): N 109.285 109.285 107.393 1.892 RESID 64 (G): C 173.680 173.680 174.742 -1.062 RESID 64 (G): CA 45.328 45.328 44.884 0.444 RESID 64 (G): H 8.361 8.361 8.172 0.189 RESID 65 (S): N 117.733 117.733 117.577 0.156 RESID 65 (S): HA 4.567 4.567 4.757 -0.190 RESID 65 (S): C 173.595 173.595 173.877 -0.282 RESID 65 (S): CA 58.964 58.964 58.486 0.478 RESID 65 (S): CB 64.637 64.637 64.542 0.095 RESID 65 (S): H 8.287 8.287 8.514 -0.227 RESID 66 (T): N 106.725 106.725 112.728 -6.003 RESID 66 (T): HA 6.250 6.250 5.404 0.846 RESID 66 (T): C 175.730 175.730 173.611 2.119 RESID 66 (T): CA 59.494 59.494 60.229 -0.735 RESID 66 (T): CB 73.049 73.049 71.603 1.446 RESID 66 (T): H 8.221 8.221 8.185 0.036 RESID 67 (L): N 117.517 117.517 121.323 -3.806 RESID 67 (L): HA 4.868 4.868 4.784 0.084 RESID 67 (L): C 176.030 176.030 175.044 0.986 RESID 67 (L): CA 54.768 54.768 54.900 -0.132 RESID 67 (L): CB 47.406 47.406 45.938 1.468 RESID 67 (L): H 8.763 8.763 8.957 -0.194 RESID 68 (T): N 120.988 120.988 122.999 -2.011 RESID 68 (T): HA 4.616 4.616 4.490 0.126 RESID 68 (T): C 173.201 173.201 173.921 -0.720 RESID 68 (T): CA 62.802 62.802 62.891 -0.089 RESID 68 (T): CB 69.226 69.226 69.144 0.081 RESID 68 (T): H 9.226 9.226 8.564 0.662 RESID 69 (N): N 122.679 122.679 121.207 1.472 RESID 69 (N): HA 4.290 4.290 4.681 -0.391 RESID 69 (N): CA 54.466 54.466 53.471 0.995 RESID 69 (N): CB 38.731 38.731 37.486 1.245 RESID 69 (N): H 9.097 9.097 8.822 0.275 RESID 70 (P): HA 4.869 4.869 4.803 0.066 RESID 70 (P): C 177.239 177.239 175.812 1.427 RESID 70 (P): CA 63.057 63.057 62.532 0.525 RESID 70 (P): CB 32.153 32.153 32.973 -0.820 RESID 71 (S): N 115.373 115.373 112.373 3.000 RESID 71 (S): HA 4.620 4.620 4.783 -0.163 RESID 71 (S): C 175.966 175.966 175.525 0.441 RESID 71 (S): CA 56.624 56.624 57.004 -0.380 RESID 71 (S): CB 65.562 65.562 65.537 0.025 RESID 71 (S): H 8.932 8.932 8.208 0.724 RESID 72 (A): N 124.008 124.008 125.152 -1.144 RESID 72 (A): HA 3.763 3.763 3.998 -0.235 RESID 72 (A): C 179.550 179.550 178.946 0.604 RESID 72 (A): CA 55.970 55.970 55.649 0.321 RESID 72 (A): CB 17.873 17.873 18.006 -0.133 RESID 72 (A): H 9.235 9.235 8.712 0.523 RESID 73 (D): N 116.584 116.584 116.611 -0.027 RESID 73 (D): HA 4.330 4.330 4.377 -0.047 RESID 73 (D): C 179.219 179.219 178.513 0.706 RESID 73 (D): CA 57.583 57.583 57.167 0.416 RESID 73 (D): CB 40.300 40.300 39.643 0.657 RESID 73 (D): H 8.277 8.277 8.812 -0.535 RESID 74 (E): N 122.057 122.057 120.523 1.534 RESID 74 (E): HA 4.015 4.015 4.121 -0.106 RESID 74 (E): C 180.045 180.045 179.173 0.872 RESID 74 (E): CA 59.199 59.199 58.974 0.225 RESID 74 (E): CB 30.074 30.074 29.188 0.886 RESID 74 (E): H 7.925 7.925 7.550 0.375 RESID 75 (V): N 120.141 120.141 120.084 0.057 RESID 75 (V): HA 3.681 3.681 4.013 -0.332 RESID 75 (V): C 177.008 177.008 178.078 -1.070 RESID 75 (V): CA 67.172 67.172 66.297 0.874 RESID 75 (V): CB 31.237 31.237 31.325 -0.088 RESID 75 (V): H 7.885 7.885 8.203 -0.318 RESID 76 (K): N 118.715 118.715 120.587 -1.872 RESID 76 (K): HA 3.827 3.827 4.007 -0.180 RESID 76 (K): C 178.105 178.105 178.450 -0.345 RESID 76 (K): CA 60.397 60.397 59.779 0.618 RESID 76 (K): CB 32.405 32.405 32.312 0.093 RESID 76 (K): H 8.298 8.298 8.465 -0.167 RESID 77 (A): N 118.993 118.993 120.246 -1.253 RESID 77 (A): HA 4.031 4.031 4.156 -0.125 RESID 77 (A): C 180.450 180.450 179.418 1.032 RESID 77 (A): CA 54.820 54.820 54.764 0.056 RESID 77 (A): CB 18.200 18.200 18.251 -0.051 RESID 77 (A): H 7.985 7.985 7.787 0.198 RESID 78 (K): N 119.952 119.952 118.296 1.656 RESID 78 (K): HA 3.975 3.975 4.048 -0.073 RESID 78 (K): C 177.949 177.949 178.256 -0.307 RESID 78 (K): CA 58.079 58.079 57.123 0.956 RESID 78 (K): CB 31.342 31.342 31.768 -0.426 RESID 78 (K): H 7.480 7.480 7.291 0.189 RESID 79 (L): N 118.729 118.729 122.062 -3.333 RESID 79 (L): HA 4.036 4.036 4.050 -0.014 RESID 79 (L): C 180.234 180.234 178.105 2.129 RESID 79 (L): CA 58.096 58.096 58.389 -0.293 RESID 79 (L): CB 41.776 41.776 41.927 -0.151 RESID 79 (L): H 8.075 8.075 8.028 0.047 RESID 80 (V): N 118.567 118.567 111.924 6.643 RESID 80 (V): HA 3.733 3.733 3.332 0.401 RESID 80 (V): C 178.390 178.390 176.422 1.968 RESID 80 (V): CA 65.895 65.895 65.399 0.496 RESID 80 (V): CB 31.961 31.961 31.143 0.818 RESID 80 (V): H 7.867 7.867 7.915 -0.048 RESID 81 (K): N 121.106 121.106 118.224 2.882 RESID 81 (K): HA 4.092 4.092 4.154 -0.062 RESID 81 (K): C 179.434 179.434 179.327 0.107 RESID 81 (K): CA 58.943 58.943 58.187 0.756 RESID 81 (K): CB 32.497 32.497 32.802 -0.305 RESID 81 (K): H 7.565 7.565 7.206 0.359 RESID 82 (I): N 117.365 117.365 116.846 0.519 RESID 82 (I): HA 3.953 3.953 4.022 -0.069 RESID 82 (I): C 177.482 177.482 176.912 0.570 RESID 82 (I): CA 63.598 63.598 62.570 1.028 RESID 82 (I): CB 38.372 38.372 37.231 1.141 RESID 82 (I): H 8.124 8.124 8.018 0.106 RESID 83 (A): N 123.334 123.334 120.927 2.407 RESID 83 (A): HA 4.279 4.279 4.347 -0.068 RESID 83 (A): C 179.104 179.104 177.505 1.599 RESID 83 (A): CA 53.851 53.851 51.765 2.086 RESID 83 (A): CB 18.769 18.769 19.700 -0.930 RESID 83 (A): H 7.867 7.867 8.010 -0.143 RESID 84 (G): N 105.962 105.962 108.522 -2.560 RESID 84 (G): C 174.779 174.779 174.748 0.031 RESID 84 (G): CA 45.847 45.847 46.660 -0.813 RESID 84 (G): H 8.019 8.019 7.809 0.210 RESID 85 (L): N 120.702 120.702 118.175 2.527 RESID 85 (L): HA 4.275 4.275 5.015 -0.740 RESID 85 (L): C 177.609 177.609 176.511 1.098 RESID 85 (L): CA 55.511 55.511 53.980 1.531 RESID 85 (L): CB 42.449 42.449 43.526 -1.077 RESID 85 (L): H 7.727 7.727 7.894 -0.167 RESID 86 (E): N 120.386 120.386 123.036 -2.650 RESID 86 (E): HA 4.154 4.154 4.348 -0.194 RESID 86 (E): C 176.359 176.359 175.089 1.270 RESID 86 (E): CA 56.941 56.941 56.249 0.692 RESID 86 (E): CB 30.180 30.180 28.889 1.291 RESID 86 (E): H 8.238 8.238 7.804 0.434 RESID 87 (H): N 119.393 119.393 120.382 -0.989 RESID 87 (H): HA 4.590 4.590 4.843 -0.253 RESID 87 (H): C 174.000 174.000 173.535 0.465 RESID 87 (H): CA 56.146 56.146 55.368 0.778 RESID 87 (H): CB 30.335 30.335 31.235 -0.901 RESID 87 (H): H 8.177 8.177 7.689 0.488 N HA C CA CB H RESID 3 (T): -0.649 -0.363 0.338 -0.308 0.443 -0.095 RESID 4 (A): -3.796 -0.657 0.560 0.854 -0.386 -0.115 RESID 5 (A): -2.651 -0.237 0.113 0.615 -0.405 -0.083 RESID 6 (L): 3.025 -0.724 -0.082 1.159 -0.350 0.179 RESID 7 (T): -0.472 0.012 -0.746 -0.493 1.485 -0.696 RESID 8 (I): -2.772 0.244 -1.908 -0.769 -0.025 0.001 RESID 9 (Y): 0.824 0.852 1.433 -1.330 0.721 0.806 RESID 10 (T): -1.101 0.090 0.148 -0.750 0.196 0.726 RESID 11 (T): -9.138 -0.095 0.854 0.967 1.829 -1.373 RESID 12 (S): 1.336 -0.455 -0.051 1.560 -0.375 0.178 RESID 13 (W): -3.782 0.050 -1.676 -2.324 -0.541 -0.692 RESID 14 (C): 4.433 -0.542 ----- -3.168 14.949 -0.826 RESID 16 (Y): ----- 0.135 0.506 -0.232 -0.425 ----- RESID 17 (C): -2.984 -0.061 -2.020 2.842 8.002 0.177 RESID 18 (L): -1.514 0.204 0.423 0.187 -0.655 -0.390 RESID 19 (R): 0.372 0.128 0.295 -0.055 0.100 -0.558 RESID 20 (L): 0.784 0.212 0.193 -0.099 -0.560 0.356 RESID 21 (K): -1.086 -0.249 0.034 1.508 -0.352 -0.029 RESID 22 (T): -0.657 -0.083 0.393 0.061 0.113 -0.031 RESID 23 (A): 0.648 0.207 1.337 -0.222 0.716 0.232 RESID 24 (L): 2.454 0.059 0.379 0.987 -1.684 0.442 RESID 25 (T): 2.748 0.049 1.380 0.678 0.179 0.576 RESID 26 (A): 1.758 0.010 -0.355 0.556 -0.495 0.214 RESID 27 (N): -1.278 -0.069 -1.663 0.630 1.810 -0.368 RESID 28 (R): 2.624 0.109 -0.307 -0.617 -0.620 0.670 RESID 29 (I): -0.351 -0.112 0.031 -0.401 0.766 -0.209 RESID 30 (A): -0.752 -0.239 0.752 0.310 0.142 -0.208 RESID 31 (Y): -6.128 -0.325 -0.615 1.144 0.222 -0.114 RESID 32 (D): -1.112 0.047 -0.588 0.794 -0.350 -0.345 RESID 33 (E): 0.567 0.130 -0.908 -0.879 1.783 0.238 RESID 34 (V): 4.979 -0.123 -3.143 0.268 1.411 0.185 RESID 35 (D): 2.510 0.511 1.204 5.132 1.721 -0.492 RESID 36 (I): 2.632 0.383 0.036 -0.157 0.470 1.102 RESID 37 (E): 2.801 0.360 -0.982 -0.185 -0.051 0.554 RESID 38 (H): 1.204 0.164 -1.108 -2.276 -0.437 -0.614 RESID 39 (N): 0.114 -0.128 -1.852 0.465 -0.212 -0.551 RESID 40 (R): 2.635 0.044 0.737 0.106 0.317 -0.196 RESID 41 (A): 0.314 0.047 1.780 0.356 -0.076 -0.059 RESID 42 (A): 3.017 0.032 0.068 0.529 0.744 0.429 RESID 43 (A): -0.813 -0.318 -0.332 1.204 -0.278 0.451 RESID 44 (E): -2.211 -0.153 1.316 0.128 -0.159 -0.467 RESID 45 (F): 1.404 -0.055 1.175 -0.057 -0.604 0.599 RESID 46 (V): 2.278 -0.278 0.744 0.725 0.090 0.764 RESID 47 (G): -0.752 ----- 0.865 -0.333 ----- 0.611 RESID 48 (S): 1.342 0.021 0.399 0.021 -0.029 -0.057 RESID 49 (V): -3.914 0.574 0.195 -0.668 -0.548 -0.776 RESID 50 (N): 3.291 0.421 0.533 -0.945 -0.358 -0.227 RESID 51 (G): 2.920 ----- 1.766 2.839 ----- 0.108 RESID 52 (G): -3.034 ----- -0.253 -0.701 ----- 0.386 RESID 53 (N): -0.651 0.047 0.376 0.378 0.932 -0.761 RESID 54 (R): -2.914 -0.160 -0.416 -0.785 -2.109 0.236 RESID 55 (T): -3.197 -0.312 -2.921 0.642 -0.170 -1.164 RESID 56 (V): -8.774 0.658 ----- -9.366 4.958 -0.708 RESID 57 (P): ----- 0.422 0.667 0.247 4.466 ----- RESID 58 (T): 2.369 0.435 -1.390 -0.634 2.277 -0.480 RESID 59 (V): -1.858 0.611 -0.394 -0.278 0.219 0.757 RESID 60 (K): -3.376 0.449 0.108 -0.151 3.558 0.272 RESID 61 (F): 2.168 -0.292 0.703 0.298 0.405 -0.341 RESID 62 (A): -1.831 0.085 -0.095 0.196 0.869 0.799 RESID 63 (D): -1.856 0.074 -0.552 -1.087 -0.646 -0.364 RESID 64 (G): 1.892 ----- -1.062 0.444 ----- 0.189 RESID 65 (S): 0.156 -0.190 -0.282 0.478 0.095 -0.227 RESID 66 (T): -6.003 0.846 2.119 -0.735 1.446 0.036 RESID 67 (L): -3.806 0.084 0.986 -0.132 1.468 -0.194 RESID 68 (T): -2.011 0.126 -0.720 -0.089 0.081 0.662 RESID 69 (N): 1.472 -0.391 ----- 0.995 1.245 0.275 RESID 70 (P): ----- 0.066 1.427 0.525 -0.820 ----- RESID 71 (S): 3.000 -0.163 0.441 -0.380 0.025 0.724 RESID 72 (A): -1.144 -0.235 0.604 0.321 -0.133 0.523 RESID 73 (D): -0.027 -0.047 0.706 0.416 0.657 -0.535 RESID 74 (E): 1.534 -0.106 0.872 0.225 0.886 0.375 RESID 75 (V): 0.057 -0.332 -1.070 0.874 -0.088 -0.318 RESID 76 (K): -1.872 -0.180 -0.345 0.618 0.093 -0.167 RESID 77 (A): -1.253 -0.125 1.032 0.056 -0.051 0.198 RESID 78 (K): 1.656 -0.073 -0.307 0.956 -0.426 0.189 RESID 79 (L): -3.333 -0.014 2.129 -0.293 -0.151 0.047 RESID 80 (V): 6.643 0.401 1.968 0.496 0.818 -0.048 RESID 81 (K): 2.882 -0.062 0.107 0.756 -0.305 0.359 RESID 82 (I): 0.519 -0.069 0.570 1.028 1.141 0.106 RESID 83 (A): 2.407 -0.068 1.599 2.086 -0.930 -0.143 RESID 84 (G): -2.560 ----- 0.031 -0.813 ----- 0.210 RESID 85 (L): 2.527 -0.740 1.098 1.531 -1.077 -0.167 RESID 86 (E): -2.650 -0.194 1.270 0.692 1.291 0.434 RESID 87 (H): -0.989 -0.253 0.465 0.778 -0.901 0.488 DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 81 Average Difference: 0.232 +/- 2.865 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 90 Average Difference: -0.013 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 82 Average Difference: -0.154 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.501 ppm Count: 85 Average Difference: -0.127 +/- 1.504 ppm DATA CS_STAT_INFO CB RMS: 2.234 ppm Count: 80 Average Difference: -0.575 +/- 2.172 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 81 Average Difference: -0.021 +/- 0.489 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.058 0.137 RESID 2 (V): C 175.805 175.805 175.387 0.418 RESID 2 (V): CA 62.388 62.388 62.993 -0.605 RESID 2 (V): CB 32.777 32.777 31.160 1.617 RESID 3 (T): N 119.229 119.229 124.216 -4.987 RESID 3 (T): HA 4.259 4.259 4.183 0.076 RESID 3 (T): C 173.761 173.761 173.944 -0.183 RESID 3 (T): CA 61.673 61.673 62.470 -0.797 RESID 3 (T): CB 69.846 69.846 67.971 1.875 RESID 3 (T): H 8.256 8.256 8.470 -0.214 RESID 4 (A): N 126.635 126.635 129.535 -2.900 RESID 4 (A): HA 4.154 4.154 4.543 -0.389 RESID 4 (A): C 177.002 177.002 177.402 -0.400 RESID 4 (A): CA 52.159 52.159 50.893 1.266 RESID 4 (A): CB 19.512 19.512 20.270 -0.758 RESID 4 (A): H 8.367 8.367 7.756 0.611 RESID 5 (A): N 123.621 123.621 121.279 2.342 RESID 5 (A): HA 4.267 4.267 4.240 0.027 RESID 5 (A): C 176.288 176.288 177.001 -0.713 RESID 5 (A): CA 52.894 52.894 53.177 -0.283 RESID 5 (A): CB 19.494 19.494 19.186 0.308 RESID 5 (A): H 8.374 8.374 8.592 -0.218 RESID 6 (L): N 115.731 115.731 117.303 -1.572 RESID 6 (L): HA 4.648 4.648 4.712 -0.064 RESID 6 (L): C 175.007 175.007 175.797 -0.790 RESID 6 (L): CA 54.263 54.263 53.126 1.137 RESID 6 (L): CB 44.224 44.224 43.600 0.624 RESID 6 (L): H 7.478 7.478 7.552 -0.074 RESID 7 (T): N 119.383 119.383 121.755 -2.372 RESID 7 (T): HA 4.906 4.906 4.985 -0.079 RESID 7 (T): C 172.657 172.657 173.636 -0.979 RESID 7 (T): CA 61.586 61.586 62.011 -0.425 RESID 7 (T): CB 70.917 70.917 68.677 2.240 RESID 7 (T): H 8.342 8.342 8.165 0.177 RESID 8 (I): N 124.711 124.711 127.530 -2.819 RESID 8 (I): HA 4.575 4.575 4.596 -0.021 RESID 8 (I): C 172.650 172.650 174.465 -1.815 RESID 8 (I): CA 59.206 59.206 60.000 -0.794 RESID 8 (I): CB 40.150 40.150 40.605 -0.455 RESID 8 (I): H 9.050 9.050 8.864 0.186 RESID 9 (Y): N 128.517 128.517 127.821 0.696 RESID 9 (Y): HA 5.425 5.425 4.717 0.708 RESID 9 (Y): C 176.445 176.445 174.874 1.571 RESID 9 (Y): CA 57.397 57.397 57.719 -0.322 RESID 9 (Y): CB 39.232 39.232 38.039 1.193 RESID 9 (Y): H 9.094 9.094 9.372 -0.278 RESID 10 (T): N 112.214 112.214 115.357 -3.143 RESID 10 (T): HA 4.778 4.778 4.692 0.086 RESID 10 (T): C 173.410 173.410 173.325 0.085 RESID 10 (T): CA 59.893 59.893 59.904 -0.011 RESID 10 (T): CB 72.063 72.063 72.161 -0.098 RESID 10 (T): H 8.824 8.824 8.110 0.714 RESID 11 (T): N 103.866 103.866 112.487 -8.621 RESID 11 (T): HA 4.585 4.585 4.481 0.104 RESID 11 (T): C 176.335 176.335 174.406 1.929 RESID 11 (T): CA 60.389 60.389 59.980 0.409 RESID 11 (T): CB 72.584 72.584 71.062 1.522 RESID 11 (T): H 6.667 6.667 7.963 -1.296 RESID 12 (S): N 116.991 116.991 115.847 1.144 RESID 12 (S): HA 4.134 4.134 4.586 -0.452 RESID 12 (S): C 174.863 174.863 175.380 -0.517 RESID 12 (S): CA 61.183 61.183 59.007 2.176 RESID 12 (S): CB 62.845 62.845 63.411 -0.566 RESID 12 (S): H 9.561 9.561 9.241 0.320 RESID 13 (W): N 117.675 117.675 120.275 -2.600 RESID 13 (W): HA 4.775 4.775 4.669 0.106 RESID 13 (W): C 175.144 175.144 176.901 -1.757 RESID 13 (W): CA 54.555 54.555 57.108 -2.553 RESID 13 (W): CB 28.292 28.292 28.753 -0.461 RESID 13 (W): H 6.996 6.996 7.562 -0.566 RESID 14 (C): N 120.513 120.513 115.734 4.779 RESID 14 (C): HA 4.498 4.498 5.025 -0.527 RESID 14 (C): CA 53.859 53.859 56.991 -3.132 RESID 14 (C): CB 44.419 44.419 29.829 14.590 RESID 14 (C): H 6.755 6.755 7.833 -1.078 RESID 16 (Y): HA 4.377 4.377 4.270 0.107 RESID 16 (Y): C 177.495 177.495 176.717 0.778 RESID 16 (Y): CA 60.662 60.662 60.550 0.112 RESID 16 (Y): CB 37.852 37.852 38.409 -0.557 RESID 17 (C): N 114.160 114.160 115.911 -1.751 RESID 17 (C): HA 3.923 3.923 4.052 -0.129 RESID 17 (C): C 174.680 174.680 176.663 -1.983 RESID 17 (C): CA 65.302 65.302 60.237 5.065 RESID 17 (C): CB 33.986 33.986 26.157 7.829 RESID 17 (C): H 8.495 8.495 8.220 0.275 RESID 18 (L): N 119.295 119.295 120.661 -1.366 RESID 18 (L): HA 4.031 4.031 4.079 -0.048 RESID 18 (L): C 179.001 179.001 178.722 0.279 RESID 18 (L): CA 58.234 58.234 57.932 0.302 RESID 18 (L): CB 41.205 41.205 41.095 0.110 RESID 18 (L): H 7.311 7.311 7.667 -0.356 RESID 19 (R): N 119.771 119.771 119.306 0.465 RESID 19 (R): HA 3.998 3.998 4.079 -0.081 RESID 19 (R): C 178.949 178.949 178.910 0.039 RESID 19 (R): CA 59.597 59.597 58.066 1.531 RESID 19 (R): CB 30.006 30.006 29.314 0.692 RESID 19 (R): H 7.469 7.469 7.115 0.354 RESID 20 (L): N 120.802 120.802 121.699 -0.897 RESID 20 (L): HA 4.097 4.097 4.006 0.091 RESID 20 (L): C 177.928 177.928 177.687 0.241 RESID 20 (L): CA 57.757 57.757 57.258 0.499 RESID 20 (L): CB 40.940 40.940 41.543 -0.603 RESID 20 (L): H 8.150 8.150 7.709 0.441 RESID 21 (K): N 117.910 117.910 119.313 -1.403 RESID 21 (K): HA 3.280 3.280 3.698 -0.418 RESID 21 (K): C 178.851 178.851 179.083 -0.232 RESID 21 (K): CA 61.353 61.353 60.474 0.879 RESID 21 (K): CB 31.698 31.698 32.181 -0.482 RESID 21 (K): H 7.854 7.854 8.075 -0.221 RESID 22 (T): N 115.451 115.451 112.193 3.258 RESID 22 (T): HA 3.889 3.889 4.023 -0.134 RESID 22 (T): C 176.571 176.571 176.256 0.315 RESID 22 (T): CA 66.849 66.849 66.028 0.821 RESID 22 (T): CB 68.793 68.793 68.509 0.284 RESID 22 (T): H 8.125 8.125 8.001 0.124 RESID 23 (A): N 125.218 125.218 124.879 0.339 RESID 23 (A): HA 4.274 4.274 4.061 0.213 RESID 23 (A): C 180.948 180.948 179.709 1.239 RESID 23 (A): CA 55.003 55.003 54.932 0.070 RESID 23 (A): CB 18.842 18.842 18.218 0.624 RESID 23 (A): H 7.892 7.892 7.401 0.491 RESID 24 (L): N 120.007 120.007 117.740 2.267 RESID 24 (L): HA 4.018 4.018 3.923 0.095 RESID 24 (L): C 179.738 179.738 179.398 0.340 RESID 24 (L): CA 58.807 58.807 58.086 0.722 RESID 24 (L): CB 39.814 39.814 41.695 -1.881 RESID 24 (L): H 8.775 8.775 8.586 0.189 RESID 25 (T): N 118.777 118.777 115.633 3.144 RESID 25 (T): HA 4.175 4.175 4.136 0.039 RESID 25 (T): C 178.539 178.539 177.242 1.297 RESID 25 (T): CA 67.138 67.138 66.443 0.695 RESID 25 (T): CB 68.679 68.679 68.853 -0.174 RESID 25 (T): H 8.636 8.636 8.409 0.227 RESID 26 (A): N 126.122 126.122 123.722 2.400 RESID 26 (A): HA 4.188 4.188 4.171 0.017 RESID 26 (A): C 178.536 178.536 178.280 0.256 RESID 26 (A): CA 55.134 55.134 54.551 0.583 RESID 26 (A): CB 17.887 17.887 18.351 -0.464 RESID 26 (A): H 8.357 8.357 8.162 0.195 RESID 27 (N): N 114.755 114.755 114.427 0.328 RESID 27 (N): HA 4.697 4.697 4.746 -0.049 RESID 27 (N): C 172.751 172.751 174.854 -2.103 RESID 27 (N): CA 53.712 53.712 53.071 0.641 RESID 27 (N): CB 40.648 40.648 39.033 1.615 RESID 27 (N): H 7.456 7.456 7.647 -0.191 RESID 28 (R): N 115.444 115.444 115.200 0.244 RESID 28 (R): HA 3.934 3.934 3.950 -0.016 RESID 28 (R): C 175.075 175.075 175.101 -0.026 RESID 28 (R): CA 57.091 57.091 57.147 -0.056 RESID 28 (R): CB 26.393 26.393 27.262 -0.869 RESID 28 (R): H 8.183 8.183 7.699 0.484 RESID 29 (I): N 120.976 120.976 119.905 1.071 RESID 29 (I): HA 4.079 4.079 4.166 -0.087 RESID 29 (I): C 175.050 175.050 175.276 -0.226 RESID 29 (I): CA 60.664 60.664 61.083 -0.419 RESID 29 (I): CB 38.695 38.695 38.216 0.479 RESID 29 (I): H 8.004 8.004 8.176 -0.172 RESID 30 (A): N 131.099 131.099 131.434 -0.335 RESID 30 (A): HA 4.168 4.168 4.480 -0.312 RESID 30 (A): C 176.360 176.360 175.590 0.770 RESID 30 (A): CA 51.819 51.819 51.704 0.115 RESID 30 (A): CB 19.641 19.641 19.964 -0.323 RESID 30 (A): H 8.329 8.329 8.512 -0.183 RESID 31 (Y): N 114.363 114.363 118.988 -4.625 RESID 31 (Y): HA 5.133 5.133 5.039 0.094 RESID 31 (Y): C 173.470 173.470 173.326 0.144 RESID 31 (Y): CA 55.522 55.522 55.639 -0.117 RESID 31 (Y): CB 41.184 41.184 40.870 0.314 RESID 31 (Y): H 7.509 7.509 7.822 -0.313 RESID 32 (D): N 120.754 120.754 121.772 -1.018 RESID 32 (D): HA 4.926 4.926 4.911 0.015 RESID 32 (D): C 174.611 174.611 175.030 -0.419 RESID 32 (D): CA 52.875 52.875 52.637 0.238 RESID 32 (D): CB 42.843 42.843 44.013 -1.170 RESID 32 (D): H 8.517 8.517 8.963 -0.446 RESID 33 (E): N 124.650 124.650 122.884 1.766 RESID 33 (E): HA 5.205 5.205 5.196 0.009 RESID 33 (E): C 175.049 175.049 175.942 -0.893 RESID 33 (E): CA 54.489 54.489 54.410 0.078 RESID 33 (E): CB 32.425 32.425 31.221 1.204 RESID 33 (E): H 8.836 8.836 8.494 0.342 RESID 34 (V): N 128.112 128.112 122.593 5.519 RESID 34 (V): HA 4.062 4.062 4.009 0.053 RESID 34 (V): C 173.620 173.620 176.763 -3.143 RESID 34 (V): CA 61.427 61.427 61.787 -0.360 RESID 34 (V): CB 34.690 34.690 32.479 2.211 RESID 34 (V): H 8.615 8.615 8.366 0.249 RESID 35 (D): N 127.319 127.319 122.840 4.479 RESID 35 (D): HA 4.937 4.937 4.480 0.457 RESID 35 (D): C 179.260 179.260 177.570 1.690 RESID 35 (D): CA 61.428 61.428 55.870 5.558 RESID 35 (D): CB 41.858 41.858 40.253 1.605 RESID 35 (D): H 8.458 8.458 8.651 -0.193 RESID 36 (I): N 119.537 119.537 116.710 2.827 RESID 36 (I): HA 4.360 4.360 4.040 0.320 RESID 36 (I): C 176.943 176.943 177.808 -0.865 RESID 36 (I): CA 63.681 63.681 63.650 0.031 RESID 36 (I): CB 37.637 37.637 37.374 0.263 RESID 36 (I): H 8.833 8.833 7.750 1.083 RESID 37 (E): N 122.074 122.074 122.035 0.039 RESID 37 (E): HA 4.131 4.131 3.523 0.608 RESID 37 (E): C 177.224 177.224 177.302 -0.078 RESID 37 (E): CA 58.503 58.503 58.531 -0.028 RESID 37 (E): CB 29.312 29.312 29.204 0.108 RESID 37 (E): H 8.815 8.815 8.638 0.177 RESID 38 (H): N 114.611 114.611 114.389 0.222 RESID 38 (H): HA 4.846 4.846 4.837 0.009 RESID 38 (H): C 174.168 174.168 174.190 -0.022 RESID 38 (H): CA 55.189 55.189 55.703 -0.514 RESID 38 (H): CB 30.936 30.936 30.515 0.422 RESID 38 (H): H 7.661 7.661 8.098 -0.437 RESID 39 (N): N 117.944 117.944 119.122 -1.178 RESID 39 (N): HA 4.900 4.900 4.899 0.001 RESID 39 (N): C 173.626 173.626 175.660 -2.034 RESID 39 (N): CA 52.634 52.634 52.340 0.294 RESID 39 (N): CB 39.436 39.436 39.637 -0.201 RESID 39 (N): H 7.095 7.095 7.522 -0.427 RESID 40 (R): N 126.603 126.603 127.154 -0.551 RESID 40 (R): HA 4.142 4.142 4.162 -0.020 RESID 40 (R): C 178.292 178.292 176.956 1.336 RESID 40 (R): CA 59.371 59.371 58.975 0.396 RESID 40 (R): CB 29.919 29.919 29.154 0.765 RESID 40 (R): H 8.750 8.750 8.882 -0.132 RESID 41 (A): N 122.148 122.148 122.481 -0.333 RESID 41 (A): HA 4.202 4.202 4.199 0.003 RESID 41 (A): C 181.236 181.236 179.135 2.101 RESID 41 (A): CA 55.076 55.076 54.782 0.294 RESID 41 (A): CB 17.795 17.795 18.025 -0.230 RESID 41 (A): H 8.460 8.460 8.028 0.432 RESID 42 (A): N 122.394 122.394 119.082 3.312 RESID 42 (A): HA 4.224 4.224 4.215 0.009 RESID 42 (A): C 178.949 178.949 178.921 0.028 RESID 42 (A): CA 54.423 54.423 53.683 0.740 RESID 42 (A): CB 19.786 19.786 18.683 1.103 RESID 42 (A): H 7.973 7.973 8.027 -0.054 RESID 43 (A): N 120.965 120.965 122.342 -1.377 RESID 43 (A): HA 3.788 3.788 4.173 -0.385 RESID 43 (A): C 179.994 179.994 179.810 0.184 RESID 43 (A): CA 56.189 56.189 55.162 1.027 RESID 43 (A): CB 18.033 18.033 18.365 -0.332 RESID 43 (A): H 8.170 8.170 7.612 0.558 RESID 44 (E): N 117.052 117.052 117.621 -0.569 RESID 44 (E): HA 3.953 3.953 4.136 -0.183 RESID 44 (E): C 179.698 179.698 178.755 0.943 RESID 44 (E): CA 58.934 58.934 58.402 0.532 RESID 44 (E): CB 29.126 29.126 29.293 -0.167 RESID 44 (E): H 8.240 8.240 8.308 -0.068 RESID 45 (F): N 122.282 122.282 120.656 1.626 RESID 45 (F): HA 4.232 4.232 4.244 -0.012 RESID 45 (F): C 177.994 177.994 176.656 1.338 RESID 45 (F): CA 61.170 61.170 61.170 -0.000 RESID 45 (F): CB 38.225 38.225 39.182 -0.958 RESID 45 (F): H 8.068 8.068 7.523 0.545 RESID 46 (V): N 120.442 120.442 117.589 2.853 RESID 46 (V): HA 2.908 2.908 3.364 -0.456 RESID 46 (V): C 178.852 178.852 178.229 0.623 RESID 46 (V): CA 67.186 67.186 65.805 1.381 RESID 46 (V): CB 31.143 31.143 30.732 0.411 RESID 46 (V): H 8.363 8.363 7.279 1.083 RESID 47 (G): N 105.864 105.864 106.714 -0.850 RESID 47 (G): C 176.759 176.759 176.570 0.189 RESID 47 (G): CA 46.690 46.690 46.757 -0.067 RESID 47 (G): H 8.187 8.187 7.633 0.554 RESID 48 (S): N 118.796 118.796 117.334 1.462 RESID 48 (S): HA 4.201 4.201 4.210 -0.009 RESID 48 (S): C 176.571 176.571 175.847 0.724 RESID 48 (S): CA 61.440 61.440 60.361 1.079 RESID 48 (S): CB 62.661 62.661 62.848 -0.187 RESID 48 (S): H 8.045 8.045 7.454 0.591 RESID 49 (V): N 114.967 114.967 113.316 1.651 RESID 49 (V): HA 4.356 4.356 4.242 0.114 RESID 49 (V): C 175.807 175.807 174.474 1.333 RESID 49 (V): CA 62.064 62.064 60.968 1.096 RESID 49 (V): CB 31.110 31.110 31.737 -0.627 RESID 49 (V): H 7.040 7.040 7.076 -0.036 RESID 50 (N): N 119.765 119.765 118.337 1.428 RESID 50 (N): HA 5.134 5.134 4.944 0.190 RESID 50 (N): C 176.473 176.473 175.601 0.872 RESID 50 (N): CA 53.454 53.454 52.165 1.289 RESID 50 (N): CB 40.815 40.815 41.534 -0.719 RESID 50 (N): H 7.364 7.364 7.395 -0.031 RESID 51 (G): N 110.407 110.407 108.059 2.348 RESID 51 (G): C 174.967 174.967 174.545 0.422 RESID 51 (G): CA 47.543 47.543 44.293 3.250 RESID 51 (G): H 8.546 8.546 8.746 -0.200 RESID 52 (G): N 106.482 106.482 113.052 -6.570 RESID 52 (G): C 174.134 174.134 174.686 -0.552 RESID 52 (G): CA 44.424 44.424 45.310 -0.886 RESID 52 (G): H 8.810 8.810 7.905 0.905 RESID 53 (N): N 119.129 119.129 123.551 -4.422 RESID 53 (N): HA 4.738 4.738 4.701 0.037 RESID 53 (N): C 174.828 174.828 175.184 -0.356 RESID 53 (N): CA 52.654 52.654 52.992 -0.338 RESID 53 (N): CB 40.237 40.237 39.111 1.126 RESID 53 (N): H 7.330 7.330 8.388 -1.058 RESID 54 (R): N 125.094 125.094 123.088 2.006 RESID 54 (R): HA 4.134 4.134 4.316 -0.182 RESID 54 (R): C 174.863 174.863 175.677 -0.814 RESID 54 (R): CA 55.132 55.132 56.658 -1.526 RESID 54 (R): CB 27.409 27.409 29.637 -2.228 RESID 54 (R): H 8.826 8.826 8.568 0.258 RESID 55 (T): N 117.920 117.920 121.560 -3.640 RESID 55 (T): HA 4.020 4.020 4.398 -0.378 RESID 55 (T): C 172.459 172.459 174.810 -2.351 RESID 55 (T): CA 63.451 63.451 62.346 1.105 RESID 55 (T): CB 69.158 69.158 69.646 -0.488 RESID 55 (T): H 6.994 6.994 8.579 -1.585 RESID 56 (V): N 117.300 117.300 121.639 -4.339 RESID 56 (V): HA 4.735 4.735 4.231 0.504 RESID 56 (V): CA 56.872 56.872 63.010 -6.138 RESID 56 (V): CB 34.378 34.378 30.756 3.622 RESID 56 (V): H 8.172 8.172 8.360 -0.188 RESID 57 (P): HA 5.350 5.350 4.592 0.758 RESID 57 (P): C 176.879 176.879 175.992 0.887 RESID 57 (P): CA 62.246 62.246 63.622 -1.376 RESID 57 (P): CB 34.293 34.293 29.749 4.544 RESID 58 (T): N 120.440 120.440 120.047 0.393 RESID 58 (T): HA 5.042 5.042 5.116 -0.074 RESID 58 (T): C 172.321 172.321 173.398 -1.077 RESID 58 (T): CA 63.449 63.449 60.757 2.692 RESID 58 (T): CB 71.892 71.892 69.930 1.962 RESID 58 (T): H 7.948 7.948 8.336 -0.388 RESID 59 (V): N 126.444 126.444 127.837 -1.393 RESID 59 (V): HA 5.095 5.095 4.533 0.562 RESID 59 (V): C 173.176 173.176 173.394 -0.218 RESID 59 (V): CA 60.133 60.133 59.963 0.170 RESID 59 (V): CB 34.117 34.117 34.244 -0.127 RESID 59 (V): H 9.428 9.428 9.022 0.406 RESID 60 (K): N 126.183 126.183 129.850 -3.667 RESID 60 (K): HA 5.379 5.379 5.302 0.077 RESID 60 (K): C 175.404 175.404 175.294 0.110 RESID 60 (K): CA 54.611 54.611 54.782 -0.171 RESID 60 (K): CB 37.601 37.601 34.737 2.864 RESID 60 (K): H 9.214 9.214 8.805 0.409 RESID 61 (F): N 126.709 126.709 123.644 3.065 RESID 61 (F): HA 4.736 4.736 4.979 -0.243 RESID 61 (F): C 178.102 178.102 177.456 0.646 RESID 61 (F): CA 58.048 58.048 56.470 1.578 RESID 61 (F): CB 41.221 41.221 41.401 -0.180 RESID 61 (F): H 9.069 9.069 9.257 -0.188 RESID 62 (A): N 123.358 123.358 123.260 0.098 RESID 62 (A): HA 4.134 4.134 4.171 -0.037 RESID 62 (A): C 177.754 177.754 177.852 -0.098 RESID 62 (A): CA 54.940 54.940 54.633 0.307 RESID 62 (A): CB 19.243 19.243 18.355 0.888 RESID 62 (A): H 9.728 9.728 8.898 0.830 RESID 63 (D): N 113.412 113.412 117.526 -4.114 RESID 63 (D): HA 4.586 4.586 4.599 -0.013 RESID 63 (D): C 177.032 177.032 177.473 -0.441 RESID 63 (D): CA 53.141 53.141 54.598 -1.457 RESID 63 (D): CB 40.040 40.040 40.788 -0.748 RESID 63 (D): H 7.675 7.675 8.013 -0.338 RESID 64 (G): N 109.285 109.285 107.539 1.746 RESID 64 (G): C 173.680 173.680 174.013 -0.333 RESID 64 (G): CA 45.328 45.328 45.078 0.249 RESID 64 (G): H 8.361 8.361 7.996 0.365 RESID 65 (S): N 117.733 117.733 116.959 0.774 RESID 65 (S): HA 4.567 4.567 4.526 0.041 RESID 65 (S): C 173.595 173.595 174.050 -0.455 RESID 65 (S): CA 58.964 58.964 59.927 -0.963 RESID 65 (S): CB 64.637 64.637 63.741 0.896 RESID 65 (S): H 8.287 8.287 8.052 0.235 RESID 66 (T): N 106.725 106.725 119.587 -12.862 RESID 66 (T): HA 6.250 6.250 5.352 0.898 RESID 66 (T): C 175.730 175.730 174.264 1.466 RESID 66 (T): CA 59.494 59.494 61.693 -2.199 RESID 66 (T): CB 73.049 73.049 71.205 1.844 RESID 66 (T): H 8.221 8.221 8.419 -0.198 RESID 67 (L): N 117.517 117.517 128.108 -10.591 RESID 67 (L): HA 4.868 4.868 4.745 0.123 RESID 67 (L): C 176.030 176.030 175.774 0.256 RESID 67 (L): CA 54.768 54.768 53.994 0.774 RESID 67 (L): CB 47.406 47.406 44.597 2.809 RESID 67 (L): H 8.763 8.763 9.305 -0.542 RESID 68 (T): N 120.988 120.988 121.409 -0.421 RESID 68 (T): HA 4.616 4.616 4.645 -0.029 RESID 68 (T): C 173.201 173.201 174.599 -1.398 RESID 68 (T): CA 62.802 62.802 62.498 0.304 RESID 68 (T): CB 69.226 69.226 68.819 0.407 RESID 68 (T): H 9.226 9.226 8.782 0.444 RESID 69 (N): N 122.679 122.679 124.238 -1.559 RESID 69 (N): HA 4.290 4.290 4.668 -0.378 RESID 69 (N): CA 54.466 54.466 53.637 0.829 RESID 69 (N): CB 38.731 38.731 38.333 0.398 RESID 69 (N): H 9.097 9.097 8.759 0.338 RESID 70 (P): HA 4.869 4.869 4.944 -0.075 RESID 70 (P): C 177.239 177.239 175.545 1.694 RESID 70 (P): CA 63.057 63.057 62.324 0.733 RESID 70 (P): CB 32.153 32.153 33.690 -1.537 RESID 71 (S): N 115.373 115.373 112.117 3.256 RESID 71 (S): HA 4.620 4.620 4.853 -0.233 RESID 71 (S): C 175.966 175.966 175.820 0.146 RESID 71 (S): CA 56.624 56.624 56.730 -0.106 RESID 71 (S): CB 65.562 65.562 65.479 0.083 RESID 71 (S): H 8.932 8.932 8.264 0.668 RESID 72 (A): N 124.008 124.008 127.330 -3.322 RESID 72 (A): HA 3.763 3.763 3.956 -0.193 RESID 72 (A): C 179.550 179.550 179.242 0.308 RESID 72 (A): CA 55.970 55.970 55.506 0.464 RESID 72 (A): CB 17.873 17.873 18.473 -0.600 RESID 72 (A): H 9.235 9.235 9.017 0.218 RESID 73 (D): N 116.584 116.584 118.403 -1.819 RESID 73 (D): HA 4.330 4.330 4.421 -0.091 RESID 73 (D): C 179.219 179.219 178.586 0.633 RESID 73 (D): CA 57.583 57.583 57.771 -0.188 RESID 73 (D): CB 40.300 40.300 40.119 0.181 RESID 73 (D): H 8.277 8.277 8.730 -0.453 RESID 74 (E): N 122.057 122.057 119.596 2.461 RESID 74 (E): HA 4.015 4.015 4.118 -0.103 RESID 74 (E): C 180.045 180.045 179.031 1.014 RESID 74 (E): CA 59.199 59.199 59.280 -0.081 RESID 74 (E): CB 30.074 30.074 29.277 0.797 RESID 74 (E): H 7.925 7.925 8.323 -0.398 RESID 75 (V): N 120.141 120.141 120.528 -0.387 RESID 75 (V): HA 3.681 3.681 3.924 -0.243 RESID 75 (V): C 177.008 177.008 178.334 -1.326 RESID 75 (V): CA 67.172 67.172 67.221 -0.049 RESID 75 (V): CB 31.237 31.237 31.487 -0.250 RESID 75 (V): H 7.885 7.885 8.283 -0.398 RESID 76 (K): N 118.715 118.715 119.886 -1.171 RESID 76 (K): HA 3.827 3.827 4.103 -0.276 RESID 76 (K): C 178.105 178.105 178.624 -0.519 RESID 76 (K): CA 60.397 60.397 59.073 1.324 RESID 76 (K): CB 32.405 32.405 32.149 0.256 RESID 76 (K): H 8.298 8.298 8.193 0.105 RESID 77 (A): N 118.993 118.993 121.023 -2.030 RESID 77 (A): HA 4.031 4.031 4.102 -0.071 RESID 77 (A): C 180.450 180.450 179.415 1.035 RESID 77 (A): CA 54.820 54.820 55.004 -0.184 RESID 77 (A): CB 18.200 18.200 18.463 -0.263 RESID 77 (A): H 7.985 7.985 8.053 -0.068 RESID 78 (K): N 119.952 119.952 118.102 1.850 RESID 78 (K): HA 3.975 3.975 3.960 0.015 RESID 78 (K): C 177.949 177.949 178.403 -0.454 RESID 78 (K): CA 58.079 58.079 57.443 0.636 RESID 78 (K): CB 31.342 31.342 31.665 -0.323 RESID 78 (K): H 7.480 7.480 8.233 -0.753 RESID 79 (L): N 118.729 118.729 121.840 -3.111 RESID 79 (L): HA 4.036 4.036 4.256 -0.220 RESID 79 (L): C 180.234 180.234 178.051 2.183 RESID 79 (L): CA 58.096 58.096 58.408 -0.312 RESID 79 (L): CB 41.776 41.776 41.969 -0.194 RESID 79 (L): H 8.075 8.075 8.176 -0.101 RESID 80 (V): N 118.567 118.567 114.210 4.357 RESID 80 (V): HA 3.733 3.733 3.760 -0.027 RESID 80 (V): C 178.390 178.390 178.228 0.162 RESID 80 (V): CA 65.895 65.895 65.818 0.077 RESID 80 (V): CB 31.961 31.961 30.716 1.245 RESID 80 (V): H 7.867 7.867 7.806 0.061 RESID 81 (K): N 121.106 121.106 118.692 2.414 RESID 81 (K): HA 4.092 4.092 4.157 -0.065 RESID 81 (K): C 179.434 179.434 178.542 0.892 RESID 81 (K): CA 58.943 58.943 59.135 -0.192 RESID 81 (K): CB 32.497 32.497 32.420 0.077 RESID 81 (K): H 7.565 7.565 7.412 0.153 RESID 82 (I): N 117.365 117.365 114.822 2.543 RESID 82 (I): HA 3.953 3.953 4.141 -0.188 RESID 82 (I): C 177.482 177.482 176.807 0.675 RESID 82 (I): CA 63.598 63.598 61.870 1.728 RESID 82 (I): CB 38.372 38.372 37.128 1.244 RESID 82 (I): H 8.124 8.124 7.606 0.518 RESID 83 (A): N 123.334 123.334 120.849 2.485 RESID 83 (A): HA 4.279 4.279 4.373 -0.094 RESID 83 (A): C 179.104 179.104 178.428 0.676 RESID 83 (A): CA 53.851 53.851 52.852 0.999 RESID 83 (A): CB 18.769 18.769 19.323 -0.554 RESID 83 (A): H 7.867 7.867 7.914 -0.047 RESID 84 (G): N 105.962 105.962 108.102 -2.140 RESID 84 (G): C 174.779 174.779 175.437 -0.658 RESID 84 (G): CA 45.847 45.847 46.433 -0.586 RESID 84 (G): H 8.019 8.019 7.654 0.365 RESID 85 (L): N 120.702 120.702 125.026 -4.324 RESID 85 (L): HA 4.275 4.275 4.466 -0.191 RESID 85 (L): C 177.609 177.609 177.206 0.403 RESID 85 (L): CA 55.511 55.511 53.947 1.564 RESID 85 (L): CB 42.449 42.449 41.684 0.764 RESID 85 (L): H 7.727 7.727 8.017 -0.290 RESID 86 (E): N 120.386 120.386 118.508 1.878 RESID 86 (E): HA 4.154 4.154 3.998 0.156 RESID 86 (E): C 176.359 176.359 176.964 -0.605 RESID 86 (E): CA 56.941 56.941 59.143 -2.202 RESID 86 (E): CB 30.180 30.180 28.507 1.673 RESID 86 (E): H 8.238 8.238 8.496 -0.258 RESID 87 (H): N 119.393 119.393 114.193 5.200 RESID 87 (H): HA 4.590 4.590 4.555 0.035 RESID 87 (H): C 174.000 174.000 174.146 -0.146 RESID 87 (H): CA 56.146 56.146 56.121 0.025 RESID 87 (H): CB 30.335 30.335 30.640 -0.305 RESID 87 (H): H 8.177 8.177 8.034 0.143 N HA C CA CB H RESID 3 (T): -4.987 0.076 -0.183 -0.797 1.875 -0.214 RESID 4 (A): -2.900 -0.389 -0.400 1.266 -0.758 0.611 RESID 5 (A): 2.342 0.027 -0.713 -0.283 0.308 -0.218 RESID 6 (L): -1.572 -0.064 -0.790 1.137 0.624 -0.074 RESID 7 (T): -2.372 -0.079 -0.979 -0.425 2.240 0.177 RESID 8 (I): -2.819 -0.021 -1.815 -0.794 -0.455 0.186 RESID 9 (Y): 0.696 0.708 1.571 -0.322 1.193 -0.278 RESID 10 (T): -3.143 0.086 0.085 -0.011 -0.098 0.714 RESID 11 (T): -8.621 0.104 1.929 0.409 1.522 -1.296 RESID 12 (S): 1.144 -0.452 -0.517 2.176 -0.566 0.320 RESID 13 (W): -2.600 0.106 -1.757 -2.553 -0.461 -0.566 RESID 14 (C): 4.779 -0.527 ----- -3.132 14.590 -1.078 RESID 16 (Y): ----- 0.107 0.778 0.112 -0.557 ----- RESID 17 (C): -1.751 -0.129 -1.983 5.065 7.829 0.275 RESID 18 (L): -1.366 -0.048 0.279 0.302 0.110 -0.356 RESID 19 (R): 0.465 -0.081 0.039 1.531 0.692 0.354 RESID 20 (L): -0.897 0.091 0.241 0.499 -0.603 0.441 RESID 21 (K): -1.403 -0.418 -0.232 0.879 -0.482 -0.221 RESID 22 (T): 3.258 -0.134 0.315 0.821 0.284 0.124 RESID 23 (A): 0.339 0.213 1.239 0.070 0.624 0.491 RESID 24 (L): 2.267 0.095 0.340 0.722 -1.881 0.189 RESID 25 (T): 3.144 0.039 1.297 0.695 -0.174 0.227 RESID 26 (A): 2.400 0.017 0.256 0.583 -0.464 0.195 RESID 27 (N): 0.328 -0.049 -2.103 0.641 1.615 -0.191 RESID 28 (R): 0.244 -0.016 -0.026 -0.056 -0.869 0.484 RESID 29 (I): 1.071 -0.087 -0.226 -0.419 0.479 -0.172 RESID 30 (A): -0.335 -0.312 0.770 0.115 -0.323 -0.183 RESID 31 (Y): -4.625 0.094 0.144 -0.117 0.314 -0.313 RESID 32 (D): -1.018 0.015 -0.419 0.238 -1.170 -0.446 RESID 33 (E): 1.766 0.009 -0.893 0.078 1.204 0.342 RESID 34 (V): 5.519 0.053 -3.143 -0.360 2.211 0.249 RESID 35 (D): 4.479 0.457 1.690 5.558 1.605 -0.193 RESID 36 (I): 2.827 0.320 -0.865 0.031 0.263 1.083 RESID 37 (E): 0.039 0.608 -0.078 -0.028 0.108 0.177 RESID 38 (H): 0.222 0.009 -0.022 -0.514 0.422 -0.437 RESID 39 (N): -1.178 0.001 -2.034 0.294 -0.201 -0.427 RESID 40 (R): -0.551 -0.020 1.336 0.396 0.765 -0.132 RESID 41 (A): -0.333 0.003 2.101 0.294 -0.230 0.432 RESID 42 (A): 3.312 0.009 0.028 0.740 1.103 -0.054 RESID 43 (A): -1.377 -0.385 0.184 1.027 -0.332 0.558 RESID 44 (E): -0.569 -0.183 0.943 0.532 -0.167 -0.068 RESID 45 (F): 1.626 -0.012 1.338 -0.000 -0.958 0.545 RESID 46 (V): 2.853 -0.456 0.623 1.381 0.411 1.083 RESID 47 (G): -0.850 ----- 0.189 -0.067 ----- 0.554 RESID 48 (S): 1.462 -0.009 0.724 1.079 -0.187 0.591 RESID 49 (V): 1.651 0.114 1.333 1.096 -0.627 -0.036 RESID 50 (N): 1.428 0.190 0.872 1.289 -0.719 -0.031 RESID 51 (G): 2.348 ----- 0.422 3.250 ----- -0.200 RESID 52 (G): -6.570 ----- -0.552 -0.886 ----- 0.905 RESID 53 (N): -4.422 0.037 -0.356 -0.338 1.126 -1.058 RESID 54 (R): 2.006 -0.182 -0.814 -1.526 -2.228 0.258 RESID 55 (T): -3.640 -0.378 -2.351 1.105 -0.488 -1.585 RESID 56 (V): -4.339 0.504 ----- -6.138 3.622 -0.188 RESID 57 (P): ----- 0.758 0.887 -1.376 4.544 ----- RESID 58 (T): 0.393 -0.074 -1.077 2.692 1.962 -0.388 RESID 59 (V): -1.393 0.562 -0.218 0.170 -0.127 0.406 RESID 60 (K): -3.667 0.077 0.110 -0.171 2.864 0.409 RESID 61 (F): 3.065 -0.243 0.646 1.578 -0.180 -0.188 RESID 62 (A): 0.098 -0.037 -0.098 0.307 0.888 0.830 RESID 63 (D): -4.114 -0.013 -0.441 -1.457 -0.748 -0.338 RESID 64 (G): 1.746 ----- -0.333 0.249 ----- 0.365 RESID 65 (S): 0.774 0.041 -0.455 -0.963 0.896 0.235 RESID 66 (T): -12.862 0.898 1.466 -2.199 1.844 -0.198 RESID 67 (L): -10.591 0.123 0.256 0.774 2.809 -0.542 RESID 68 (T): -0.421 -0.029 -1.398 0.304 0.407 0.444 RESID 69 (N): -1.559 -0.378 ----- 0.829 0.398 0.338 RESID 70 (P): ----- -0.075 1.694 0.733 -1.537 ----- RESID 71 (S): 3.256 -0.233 0.146 -0.106 0.083 0.668 RESID 72 (A): -3.322 -0.193 0.308 0.464 -0.600 0.218 RESID 73 (D): -1.819 -0.091 0.633 -0.188 0.181 -0.453 RESID 74 (E): 2.461 -0.103 1.014 -0.081 0.797 -0.398 RESID 75 (V): -0.387 -0.243 -1.326 -0.049 -0.250 -0.398 RESID 76 (K): -1.171 -0.276 -0.519 1.324 0.256 0.105 RESID 77 (A): -2.030 -0.071 1.035 -0.184 -0.263 -0.068 RESID 78 (K): 1.850 0.015 -0.454 0.636 -0.323 -0.753 RESID 79 (L): -3.111 -0.220 2.183 -0.312 -0.194 -0.101 RESID 80 (V): 4.357 -0.027 0.162 0.077 1.245 0.061 RESID 81 (K): 2.414 -0.065 0.892 -0.192 0.077 0.153 RESID 82 (I): 2.543 -0.188 0.675 1.728 1.244 0.518 RESID 83 (A): 2.485 -0.094 0.676 0.999 -0.554 -0.047 RESID 84 (G): -2.140 ----- -0.658 -0.586 ----- 0.365 RESID 85 (L): -4.324 -0.191 0.403 1.564 0.764 -0.290 RESID 86 (E): 1.878 0.156 -0.605 -2.202 1.673 -0.258 RESID 87 (H): 5.200 0.035 -0.146 0.025 -0.305 0.143 DATA CS_STAT_INFO N RMS: 3.333 ppm Count: 81 Average Difference: 0.378 +/- 3.332 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 90 Average Difference: -0.013 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 82 Average Difference: -0.045 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 1.479 ppm Count: 85 Average Difference: -0.240 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 2.213 ppm Count: 80 Average Difference: -0.645 +/- 2.130 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 81 Average Difference: -0.029 +/- 0.491 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 3.844 0.351 RESID 2 (V): C 175.805 175.805 174.087 1.718 RESID 2 (V): CA 62.388 62.388 62.617 -0.229 RESID 2 (V): CB 32.777 32.777 31.529 1.248 RESID 3 (T): N 119.229 119.229 120.345 -1.116 RESID 3 (T): HA 4.259 4.259 4.608 -0.349 RESID 3 (T): C 173.761 173.761 173.186 0.575 RESID 3 (T): CA 61.673 61.673 61.953 -0.280 RESID 3 (T): CB 69.846 69.846 69.754 0.092 RESID 3 (T): H 8.256 8.256 8.136 0.120 RESID 4 (A): N 126.635 126.635 128.498 -1.863 RESID 4 (A): HA 4.154 4.154 4.845 -0.691 RESID 4 (A): C 177.002 177.002 176.307 0.695 RESID 4 (A): CA 52.159 52.159 50.641 1.518 RESID 4 (A): CB 19.512 19.512 21.050 -1.538 RESID 4 (A): H 8.367 8.367 8.307 0.060 RESID 5 (A): N 123.621 123.621 121.800 1.821 RESID 5 (A): HA 4.267 4.267 4.524 -0.257 RESID 5 (A): C 176.288 176.288 176.245 0.043 RESID 5 (A): CA 52.894 52.894 52.422 0.472 RESID 5 (A): CB 19.494 19.494 19.816 -0.322 RESID 5 (A): H 8.374 8.374 8.668 -0.294 RESID 6 (L): N 115.731 115.731 119.350 -3.619 RESID 6 (L): HA 4.648 4.648 4.837 -0.189 RESID 6 (L): C 175.007 175.007 174.574 0.433 RESID 6 (L): CA 54.263 54.263 54.668 -0.405 RESID 6 (L): CB 44.224 44.224 45.016 -0.792 RESID 6 (L): H 7.478 7.478 7.612 -0.134 RESID 7 (T): N 119.383 119.383 123.955 -4.572 RESID 7 (T): HA 4.906 4.906 5.247 -0.341 RESID 7 (T): C 172.657 172.657 173.394 -0.737 RESID 7 (T): CA 61.586 61.586 61.842 -0.256 RESID 7 (T): CB 70.917 70.917 69.783 1.134 RESID 7 (T): H 8.342 8.342 8.686 -0.344 RESID 8 (I): N 124.711 124.711 126.332 -1.621 RESID 8 (I): HA 4.575 4.575 4.493 0.082 RESID 8 (I): C 172.650 172.650 174.632 -1.982 RESID 8 (I): CA 59.206 59.206 59.843 -0.637 RESID 8 (I): CB 40.150 40.150 41.356 -1.206 RESID 8 (I): H 9.050 9.050 9.112 -0.062 RESID 9 (Y): N 128.517 128.517 127.155 1.362 RESID 9 (Y): HA 5.425 5.425 4.649 0.776 RESID 9 (Y): C 176.445 176.445 175.047 1.398 RESID 9 (Y): CA 57.397 57.397 58.434 -1.037 RESID 9 (Y): CB 39.232 39.232 38.900 0.332 RESID 9 (Y): H 9.094 9.094 8.402 0.692 RESID 10 (T): N 112.214 112.214 113.755 -1.541 RESID 10 (T): HA 4.778 4.778 4.610 0.168 RESID 10 (T): C 173.410 173.410 173.274 0.136 RESID 10 (T): CA 59.893 59.893 59.980 -0.087 RESID 10 (T): CB 72.063 72.063 71.554 0.509 RESID 10 (T): H 8.824 8.824 8.205 0.619 RESID 11 (T): N 103.866 103.866 112.146 -8.280 RESID 11 (T): HA 4.585 4.585 4.312 0.273 RESID 11 (T): C 176.335 176.335 175.653 0.682 RESID 11 (T): CA 60.389 60.389 59.945 0.444 RESID 11 (T): CB 72.584 72.584 71.145 1.439 RESID 11 (T): H 6.667 6.667 7.780 -1.113 RESID 12 (S): N 116.991 116.991 115.696 1.295 RESID 12 (S): HA 4.134 4.134 4.455 -0.321 RESID 12 (S): C 174.863 174.863 174.376 0.487 RESID 12 (S): CA 61.183 61.183 60.185 0.998 RESID 12 (S): CB 62.845 62.845 62.931 -0.086 RESID 12 (S): H 9.561 9.561 8.456 1.105 RESID 13 (W): N 117.675 117.675 120.042 -2.367 RESID 13 (W): HA 4.775 4.775 4.806 -0.031 RESID 13 (W): C 175.144 175.144 176.101 -0.957 RESID 13 (W): CA 54.555 54.555 55.514 -0.959 RESID 13 (W): CB 28.292 28.292 28.588 -0.296 RESID 13 (W): H 6.996 6.996 7.472 -0.476 RESID 14 (C): N 120.513 120.513 120.854 -0.341 RESID 14 (C): HA 4.498 4.498 4.793 -0.295 RESID 14 (C): CA 53.859 53.859 58.798 -4.939 RESID 14 (C): CB 44.419 44.419 27.143 17.276 RESID 14 (C): H 6.755 6.755 7.535 -0.780 RESID 16 (Y): HA 4.377 4.377 4.488 -0.111 RESID 16 (Y): C 177.495 177.495 176.788 0.707 RESID 16 (Y): CA 60.662 60.662 57.656 3.006 RESID 16 (Y): CB 37.852 37.852 36.672 1.179 RESID 17 (C): N 114.160 114.160 118.840 -4.680 RESID 17 (C): HA 3.923 3.923 3.983 -0.060 RESID 17 (C): C 174.680 174.680 176.615 -1.935 RESID 17 (C): CA 65.302 65.302 63.091 2.211 RESID 17 (C): CB 33.986 33.986 25.938 8.048 RESID 17 (C): H 8.495 8.495 7.671 0.824 RESID 18 (L): N 119.295 119.295 121.953 -2.658 RESID 18 (L): HA 4.031 4.031 3.957 0.074 RESID 18 (L): C 179.001 179.001 177.990 1.011 RESID 18 (L): CA 58.234 58.234 57.770 0.464 RESID 18 (L): CB 41.205 41.205 41.725 -0.520 RESID 18 (L): H 7.311 7.311 7.761 -0.450 RESID 19 (R): N 119.771 119.771 119.293 0.478 RESID 19 (R): HA 3.998 3.998 4.030 -0.032 RESID 19 (R): C 178.949 178.949 178.493 0.456 RESID 19 (R): CA 59.597 59.597 59.582 0.015 RESID 19 (R): CB 30.006 30.006 30.099 -0.093 RESID 19 (R): H 7.469 7.469 7.555 -0.086 RESID 20 (L): N 120.802 120.802 119.848 0.954 RESID 20 (L): HA 4.097 4.097 4.138 -0.041 RESID 20 (L): C 177.928 177.928 178.072 -0.144 RESID 20 (L): CA 57.757 57.757 57.671 0.086 RESID 20 (L): CB 40.940 40.940 41.833 -0.893 RESID 20 (L): H 8.150 8.150 7.377 0.773 RESID 21 (K): N 117.910 117.910 119.327 -1.417 RESID 21 (K): HA 3.280 3.280 3.597 -0.317 RESID 21 (K): C 178.851 178.851 179.197 -0.346 RESID 21 (K): CA 61.353 61.353 60.482 0.871 RESID 21 (K): CB 31.698 31.698 32.066 -0.368 RESID 21 (K): H 7.854 7.854 8.193 -0.339 RESID 22 (T): N 115.451 115.451 113.302 2.149 RESID 22 (T): HA 3.889 3.889 4.058 -0.169 RESID 22 (T): C 176.571 176.571 176.240 0.331 RESID 22 (T): CA 66.849 66.849 66.309 0.540 RESID 22 (T): CB 68.793 68.793 68.171 0.622 RESID 22 (T): H 8.125 8.125 8.251 -0.126 RESID 23 (A): N 125.218 125.218 124.665 0.553 RESID 23 (A): HA 4.274 4.274 4.080 0.194 RESID 23 (A): C 180.948 180.948 179.862 1.086 RESID 23 (A): CA 55.003 55.003 54.986 0.017 RESID 23 (A): CB 18.842 18.842 18.238 0.603 RESID 23 (A): H 7.892 7.892 7.553 0.339 RESID 24 (L): N 120.007 120.007 117.450 2.557 RESID 24 (L): HA 4.018 4.018 3.980 0.038 RESID 24 (L): C 179.738 179.738 179.603 0.135 RESID 24 (L): CA 58.807 58.807 57.588 1.219 RESID 24 (L): CB 39.814 39.814 41.695 -1.881 RESID 24 (L): H 8.775 8.775 8.410 0.365 RESID 25 (T): N 118.777 118.777 115.898 2.879 RESID 25 (T): HA 4.175 4.175 4.125 0.050 RESID 25 (T): C 178.539 178.539 177.078 1.461 RESID 25 (T): CA 67.138 67.138 66.477 0.661 RESID 25 (T): CB 68.679 68.679 68.885 -0.206 RESID 25 (T): H 8.636 8.636 8.499 0.137 RESID 26 (A): N 126.122 126.122 122.762 3.360 RESID 26 (A): HA 4.188 4.188 4.302 -0.114 RESID 26 (A): C 178.536 178.536 177.815 0.721 RESID 26 (A): CA 55.134 55.134 54.001 1.133 RESID 26 (A): CB 17.887 17.887 18.149 -0.263 RESID 26 (A): H 8.357 8.357 8.326 0.031 RESID 27 (N): N 114.755 114.755 115.510 -0.755 RESID 27 (N): HA 4.697 4.697 4.880 -0.182 RESID 27 (N): C 172.751 172.751 174.234 -1.483 RESID 27 (N): CA 53.712 53.712 52.734 0.978 RESID 27 (N): CB 40.648 40.648 39.479 1.169 RESID 27 (N): H 7.456 7.456 7.431 0.025 RESID 28 (R): N 115.444 115.444 119.248 -3.804 RESID 28 (R): HA 3.934 3.934 4.001 -0.067 RESID 28 (R): C 175.075 175.075 174.082 0.993 RESID 28 (R): CA 57.091 57.091 57.312 -0.221 RESID 28 (R): CB 26.393 26.393 27.970 -1.577 RESID 28 (R): H 8.183 8.183 7.554 0.629 RESID 29 (I): N 120.976 120.976 121.164 -0.188 RESID 29 (I): HA 4.079 4.079 4.282 -0.203 RESID 29 (I): C 175.050 175.050 174.411 0.639 RESID 29 (I): CA 60.664 60.664 60.326 0.338 RESID 29 (I): CB 38.695 38.695 39.648 -0.953 RESID 29 (I): H 8.004 8.004 8.123 -0.119 RESID 30 (A): N 131.099 131.099 131.759 -0.660 RESID 30 (A): HA 4.168 4.168 4.408 -0.240 RESID 30 (A): C 176.360 176.360 175.778 0.582 RESID 30 (A): CA 51.819 51.819 51.492 0.327 RESID 30 (A): CB 19.641 19.641 19.656 -0.015 RESID 30 (A): H 8.329 8.329 8.517 -0.188 RESID 31 (Y): N 114.363 114.363 120.436 -6.073 RESID 31 (Y): HA 5.133 5.133 5.355 -0.222 RESID 31 (Y): C 173.470 173.470 174.052 -0.582 RESID 31 (Y): CA 55.522 55.522 54.757 0.765 RESID 31 (Y): CB 41.184 41.184 40.871 0.313 RESID 31 (Y): H 7.509 7.509 7.623 -0.114 RESID 32 (D): N 120.754 120.754 120.577 0.177 RESID 32 (D): HA 4.926 4.926 4.888 0.038 RESID 32 (D): C 174.611 174.611 175.142 -0.531 RESID 32 (D): CA 52.875 52.875 53.076 -0.201 RESID 32 (D): CB 42.843 42.843 43.320 -0.477 RESID 32 (D): H 8.517 8.517 9.027 -0.510 RESID 33 (E): N 124.650 124.650 120.498 4.152 RESID 33 (E): HA 5.205 5.205 5.364 -0.159 RESID 33 (E): C 175.049 175.049 176.012 -0.963 RESID 33 (E): CA 54.489 54.489 54.873 -0.384 RESID 33 (E): CB 32.425 32.425 31.529 0.896 RESID 33 (E): H 8.836 8.836 8.513 0.323 RESID 34 (V): N 128.112 128.112 120.175 7.937 RESID 34 (V): HA 4.062 4.062 4.084 -0.022 RESID 34 (V): C 173.620 173.620 176.777 -3.157 RESID 34 (V): CA 61.427 61.427 61.209 0.218 RESID 34 (V): CB 34.690 34.690 32.824 1.866 RESID 34 (V): H 8.615 8.615 7.925 0.690 RESID 35 (D): N 127.319 127.319 125.086 2.233 RESID 35 (D): HA 4.937 4.937 4.380 0.557 RESID 35 (D): C 179.260 179.260 177.715 1.545 RESID 35 (D): CA 61.428 61.428 56.263 5.165 RESID 35 (D): CB 41.858 41.858 40.866 0.992 RESID 35 (D): H 8.458 8.458 8.844 -0.386 RESID 36 (I): N 119.537 119.537 115.095 4.442 RESID 36 (I): HA 4.360 4.360 3.984 0.376 RESID 36 (I): C 176.943 176.943 176.967 -0.024 RESID 36 (I): CA 63.681 63.681 63.525 0.156 RESID 36 (I): CB 37.637 37.637 37.184 0.453 RESID 36 (I): H 8.833 8.833 7.883 0.950 RESID 37 (E): N 122.074 122.074 118.712 3.362 RESID 37 (E): HA 4.131 4.131 3.765 0.366 RESID 37 (E): C 177.224 177.224 177.443 -0.219 RESID 37 (E): CA 58.503 58.503 58.589 -0.086 RESID 37 (E): CB 29.312 29.312 29.245 0.067 RESID 37 (E): H 8.815 8.815 8.421 0.394 RESID 38 (H): N 114.611 114.611 116.289 -1.678 RESID 38 (H): HA 4.846 4.846 4.743 0.103 RESID 38 (H): C 174.168 174.168 174.231 -0.063 RESID 38 (H): CA 55.189 55.189 56.678 -1.489 RESID 38 (H): CB 30.936 30.936 32.728 -1.792 RESID 38 (H): H 7.661 7.661 8.208 -0.547 RESID 39 (N): N 117.944 117.944 119.904 -1.960 RESID 39 (N): HA 4.900 4.900 4.825 0.075 RESID 39 (N): C 173.626 173.626 176.235 -2.609 RESID 39 (N): CA 52.634 52.634 52.012 0.622 RESID 39 (N): CB 39.436 39.436 38.324 1.112 RESID 39 (N): H 7.095 7.095 8.208 -1.113 RESID 40 (R): N 126.603 126.603 126.442 0.161 RESID 40 (R): HA 4.142 4.142 4.121 0.021 RESID 40 (R): C 178.292 178.292 176.952 1.340 RESID 40 (R): CA 59.371 59.371 59.140 0.231 RESID 40 (R): CB 29.919 29.919 29.886 0.033 RESID 40 (R): H 8.750 8.750 7.767 0.983 RESID 41 (A): N 122.148 122.148 121.970 0.178 RESID 41 (A): HA 4.202 4.202 4.165 0.037 RESID 41 (A): C 181.236 181.236 178.855 2.381 RESID 41 (A): CA 55.076 55.076 54.504 0.572 RESID 41 (A): CB 17.795 17.795 18.165 -0.370 RESID 41 (A): H 8.460 8.460 8.442 0.018 RESID 42 (A): N 122.394 122.394 118.958 3.436 RESID 42 (A): HA 4.224 4.224 4.229 -0.005 RESID 42 (A): C 178.949 178.949 178.709 0.240 RESID 42 (A): CA 54.423 54.423 53.813 0.610 RESID 42 (A): CB 19.786 19.786 18.837 0.949 RESID 42 (A): H 7.973 7.973 7.571 0.402 RESID 43 (A): N 120.965 120.965 122.330 -1.365 RESID 43 (A): HA 3.788 3.788 4.176 -0.388 RESID 43 (A): C 179.994 179.994 179.800 0.194 RESID 43 (A): CA 56.189 56.189 54.950 1.239 RESID 43 (A): CB 18.033 18.033 18.386 -0.353 RESID 43 (A): H 8.170 8.170 7.614 0.556 RESID 44 (E): N 117.052 117.052 119.430 -2.378 RESID 44 (E): HA 3.953 3.953 4.062 -0.109 RESID 44 (E): C 179.698 179.698 178.348 1.350 RESID 44 (E): CA 58.934 58.934 59.644 -0.710 RESID 44 (E): CB 29.126 29.126 29.306 -0.180 RESID 44 (E): H 8.240 8.240 8.731 -0.491 RESID 45 (F): N 122.282 122.282 120.551 1.731 RESID 45 (F): HA 4.232 4.232 4.198 0.034 RESID 45 (F): C 177.994 177.994 176.919 1.075 RESID 45 (F): CA 61.170 61.170 61.378 -0.208 RESID 45 (F): CB 38.225 38.225 38.986 -0.761 RESID 45 (F): H 8.068 8.068 7.505 0.563 RESID 46 (V): N 120.442 120.442 119.167 1.275 RESID 46 (V): HA 2.908 2.908 3.224 -0.316 RESID 46 (V): C 178.852 178.852 178.138 0.714 RESID 46 (V): CA 67.186 67.186 67.097 0.089 RESID 46 (V): CB 31.143 31.143 31.189 -0.045 RESID 46 (V): H 8.363 8.363 7.675 0.688 RESID 47 (G): N 105.864 105.864 106.237 -0.373 RESID 47 (G): C 176.759 176.759 175.948 0.811 RESID 47 (G): CA 46.690 46.690 47.096 -0.406 RESID 47 (G): H 8.187 8.187 7.746 0.441 RESID 48 (S): N 118.796 118.796 117.411 1.385 RESID 48 (S): HA 4.201 4.201 4.214 -0.013 RESID 48 (S): C 176.571 176.571 176.543 0.028 RESID 48 (S): CA 61.440 61.440 60.959 0.481 RESID 48 (S): CB 62.661 62.661 63.274 -0.613 RESID 48 (S): H 8.045 8.045 8.288 -0.243 RESID 49 (V): N 114.967 114.967 118.670 -3.703 RESID 49 (V): HA 4.356 4.356 3.628 0.728 RESID 49 (V): C 175.807 175.807 176.277 -0.470 RESID 49 (V): CA 62.064 62.064 64.024 -1.960 RESID 49 (V): CB 31.110 31.110 31.501 -0.391 RESID 49 (V): H 7.040 7.040 7.946 -0.906 RESID 50 (N): N 119.765 119.765 115.987 3.778 RESID 50 (N): HA 5.134 5.134 4.625 0.509 RESID 50 (N): C 176.473 176.473 175.830 0.643 RESID 50 (N): CA 53.454 53.454 54.244 -0.790 RESID 50 (N): CB 40.815 40.815 40.765 0.050 RESID 50 (N): H 7.364 7.364 7.526 -0.162 RESID 51 (G): N 110.407 110.407 106.667 3.740 RESID 51 (G): C 174.967 174.967 174.061 0.906 RESID 51 (G): CA 47.543 47.543 45.695 1.848 RESID 51 (G): H 8.546 8.546 8.381 0.165 RESID 52 (G): N 106.482 106.482 108.889 -2.407 RESID 52 (G): C 174.134 174.134 173.538 0.596 RESID 52 (G): CA 44.424 44.424 45.624 -1.200 RESID 52 (G): H 8.810 8.810 8.216 0.594 RESID 53 (N): N 119.129 119.129 118.954 0.175 RESID 53 (N): HA 4.738 4.738 4.618 0.120 RESID 53 (N): C 174.828 174.828 175.241 -0.413 RESID 53 (N): CA 52.654 52.654 52.325 0.329 RESID 53 (N): CB 40.237 40.237 38.910 1.327 RESID 53 (N): H 7.330 7.330 8.274 -0.944 RESID 54 (R): N 125.094 125.094 122.567 2.527 RESID 54 (R): HA 4.134 4.134 4.396 -0.262 RESID 54 (R): C 174.863 174.863 175.739 -0.876 RESID 54 (R): CA 55.132 55.132 55.687 -0.555 RESID 54 (R): CB 27.409 27.409 29.567 -2.158 RESID 54 (R): H 8.826 8.826 8.551 0.275 RESID 55 (T): N 117.920 117.920 120.427 -2.507 RESID 55 (T): HA 4.020 4.020 4.415 -0.395 RESID 55 (T): C 172.459 172.459 175.379 -2.920 RESID 55 (T): CA 63.451 63.451 63.103 0.348 RESID 55 (T): CB 69.158 69.158 69.376 -0.219 RESID 55 (T): H 6.994 6.994 7.797 -0.803 RESID 56 (V): N 117.300 117.300 126.982 -9.682 RESID 56 (V): HA 4.735 4.735 4.008 0.727 RESID 56 (V): CA 56.872 56.872 66.323 -9.451 RESID 56 (V): CB 34.378 34.378 29.928 4.450 RESID 56 (V): H 8.172 8.172 8.334 -0.162 RESID 57 (P): HA 5.350 5.350 4.799 0.551 RESID 57 (P): C 176.879 176.879 175.864 1.015 RESID 57 (P): CA 62.246 62.246 62.501 -0.255 RESID 57 (P): CB 34.293 34.293 29.399 4.894 RESID 58 (T): N 120.440 120.440 119.423 1.017 RESID 58 (T): HA 5.042 5.042 4.847 0.195 RESID 58 (T): C 172.321 172.321 173.137 -0.816 RESID 58 (T): CA 63.449 63.449 62.202 1.247 RESID 58 (T): CB 71.892 71.892 70.773 1.119 RESID 58 (T): H 7.948 7.948 8.872 -0.924 RESID 59 (V): N 126.444 126.444 127.390 -0.946 RESID 59 (V): HA 5.095 5.095 4.804 0.291 RESID 59 (V): C 173.176 173.176 173.595 -0.419 RESID 59 (V): CA 60.133 60.133 59.620 0.513 RESID 59 (V): CB 34.117 34.117 34.457 -0.340 RESID 59 (V): H 9.428 9.428 8.941 0.487 RESID 60 (K): N 126.183 126.183 129.377 -3.194 RESID 60 (K): HA 5.379 5.379 5.148 0.231 RESID 60 (K): C 175.404 175.404 175.649 -0.245 RESID 60 (K): CA 54.611 54.611 54.747 -0.136 RESID 60 (K): CB 37.601 37.601 33.974 3.627 RESID 60 (K): H 9.214 9.214 9.013 0.201 RESID 61 (F): N 126.709 126.709 124.330 2.379 RESID 61 (F): HA 4.736 4.736 4.878 -0.142 RESID 61 (F): C 178.102 178.102 177.676 0.426 RESID 61 (F): CA 58.048 58.048 57.607 0.441 RESID 61 (F): CB 41.221 41.221 40.826 0.395 RESID 61 (F): H 9.069 9.069 8.668 0.401 RESID 62 (A): N 123.358 123.358 123.769 -0.411 RESID 62 (A): HA 4.134 4.134 4.129 0.005 RESID 62 (A): C 177.754 177.754 177.846 -0.092 RESID 62 (A): CA 54.940 54.940 54.394 0.546 RESID 62 (A): CB 19.243 19.243 18.235 1.008 RESID 62 (A): H 9.728 9.728 9.158 0.570 RESID 63 (D): N 113.412 113.412 118.374 -4.962 RESID 63 (D): HA 4.586 4.586 4.524 0.062 RESID 63 (D): C 177.032 177.032 177.525 -0.493 RESID 63 (D): CA 53.141 53.141 54.966 -1.825 RESID 63 (D): CB 40.040 40.040 40.681 -0.641 RESID 63 (D): H 7.675 7.675 8.264 -0.589 RESID 64 (G): N 109.285 109.285 107.259 2.026 RESID 64 (G): C 173.680 173.680 174.237 -0.557 RESID 64 (G): CA 45.328 45.328 45.355 -0.027 RESID 64 (G): H 8.361 8.361 8.031 0.330 RESID 65 (S): N 117.733 117.733 115.560 2.173 RESID 65 (S): HA 4.567 4.567 4.901 -0.334 RESID 65 (S): C 173.595 173.595 173.788 -0.193 RESID 65 (S): CA 58.964 58.964 57.526 1.438 RESID 65 (S): CB 64.637 64.637 64.691 -0.054 RESID 65 (S): H 8.287 8.287 8.078 0.209 RESID 66 (T): N 106.725 106.725 113.530 -6.805 RESID 66 (T): HA 6.250 6.250 5.473 0.777 RESID 66 (T): C 175.730 175.730 173.945 1.785 RESID 66 (T): CA 59.494 59.494 60.945 -1.451 RESID 66 (T): CB 73.049 73.049 71.213 1.835 RESID 66 (T): H 8.221 8.221 8.279 -0.058 RESID 67 (L): N 117.517 117.517 126.599 -9.082 RESID 67 (L): HA 4.868 4.868 4.748 0.120 RESID 67 (L): C 176.030 176.030 175.399 0.631 RESID 67 (L): CA 54.768 54.768 53.609 1.159 RESID 67 (L): CB 47.406 47.406 44.733 2.673 RESID 67 (L): H 8.763 8.763 9.305 -0.542 RESID 68 (T): N 120.988 120.988 124.853 -3.865 RESID 68 (T): HA 4.616 4.616 4.332 0.284 RESID 68 (T): C 173.201 173.201 174.456 -1.255 RESID 68 (T): CA 62.802 62.802 63.557 -0.755 RESID 68 (T): CB 69.226 69.226 68.808 0.418 RESID 68 (T): H 9.226 9.226 8.789 0.437 RESID 69 (N): N 122.679 122.679 124.528 -1.849 RESID 69 (N): HA 4.290 4.290 4.531 -0.241 RESID 69 (N): CA 54.466 54.466 53.583 0.883 RESID 69 (N): CB 38.731 38.731 38.345 0.386 RESID 69 (N): H 9.097 9.097 8.489 0.608 RESID 70 (P): HA 4.869 4.869 4.796 0.073 RESID 70 (P): C 177.239 177.239 175.266 1.973 RESID 70 (P): CA 63.057 63.057 62.002 1.055 RESID 70 (P): CB 32.153 32.153 33.621 -1.468 RESID 71 (S): N 115.373 115.373 114.721 0.652 RESID 71 (S): HA 4.620 4.620 4.525 0.095 RESID 71 (S): C 175.966 175.966 176.048 -0.082 RESID 71 (S): CA 56.624 56.624 57.942 -1.318 RESID 71 (S): CB 65.562 65.562 64.633 0.929 RESID 71 (S): H 8.932 8.932 8.353 0.579 RESID 72 (A): N 124.008 124.008 127.247 -3.239 RESID 72 (A): HA 3.763 3.763 3.993 -0.230 RESID 72 (A): C 179.550 179.550 179.449 0.101 RESID 72 (A): CA 55.970 55.970 55.528 0.442 RESID 72 (A): CB 17.873 17.873 18.512 -0.640 RESID 72 (A): H 9.235 9.235 8.917 0.318 RESID 73 (D): N 116.584 116.584 117.582 -0.998 RESID 73 (D): HA 4.330 4.330 4.352 -0.022 RESID 73 (D): C 179.219 179.219 178.209 1.010 RESID 73 (D): CA 57.583 57.583 57.439 0.144 RESID 73 (D): CB 40.300 40.300 40.297 0.003 RESID 73 (D): H 8.277 8.277 8.732 -0.455 RESID 74 (E): N 122.057 122.057 118.758 3.299 RESID 74 (E): HA 4.015 4.015 4.118 -0.103 RESID 74 (E): C 180.045 180.045 179.163 0.882 RESID 74 (E): CA 59.199 59.199 59.301 -0.102 RESID 74 (E): CB 30.074 30.074 29.350 0.724 RESID 74 (E): H 7.925 7.925 8.446 -0.521 RESID 75 (V): N 120.141 120.141 120.465 -0.324 RESID 75 (V): HA 3.681 3.681 3.930 -0.249 RESID 75 (V): C 177.008 177.008 178.107 -1.099 RESID 75 (V): CA 67.172 67.172 66.980 0.192 RESID 75 (V): CB 31.237 31.237 31.464 -0.227 RESID 75 (V): H 7.885 7.885 8.230 -0.345 RESID 76 (K): N 118.715 118.715 120.454 -1.739 RESID 76 (K): HA 3.827 3.827 4.051 -0.224 RESID 76 (K): C 178.105 178.105 178.478 -0.373 RESID 76 (K): CA 60.397 60.397 59.045 1.352 RESID 76 (K): CB 32.405 32.405 31.948 0.457 RESID 76 (K): H 8.298 8.298 8.271 0.027 RESID 77 (A): N 118.993 118.993 121.025 -2.032 RESID 77 (A): HA 4.031 4.031 4.136 -0.105 RESID 77 (A): C 180.450 180.450 179.872 0.578 RESID 77 (A): CA 54.820 54.820 55.159 -0.339 RESID 77 (A): CB 18.200 18.200 18.239 -0.039 RESID 77 (A): H 7.985 7.985 8.255 -0.270 RESID 78 (K): N 119.952 119.952 119.245 0.707 RESID 78 (K): HA 3.975 3.975 4.154 -0.179 RESID 78 (K): C 177.949 177.949 178.673 -0.724 RESID 78 (K): CA 58.079 58.079 57.763 0.316 RESID 78 (K): CB 31.342 31.342 32.221 -0.879 RESID 78 (K): H 7.480 7.480 7.778 -0.298 RESID 79 (L): N 118.729 118.729 121.843 -3.114 RESID 79 (L): HA 4.036 4.036 4.190 -0.154 RESID 79 (L): C 180.234 180.234 178.313 1.921 RESID 79 (L): CA 58.096 58.096 58.501 -0.405 RESID 79 (L): CB 41.776 41.776 42.086 -0.309 RESID 79 (L): H 8.075 8.075 8.377 -0.302 RESID 80 (V): N 118.567 118.567 113.254 5.313 RESID 80 (V): HA 3.733 3.733 3.761 -0.028 RESID 80 (V): C 178.390 178.390 176.898 1.492 RESID 80 (V): CA 65.895 65.895 65.570 0.325 RESID 80 (V): CB 31.961 31.961 31.554 0.407 RESID 80 (V): H 7.867 7.867 7.997 -0.130 RESID 81 (K): N 121.106 121.106 116.474 4.632 RESID 81 (K): HA 4.092 4.092 4.151 -0.059 RESID 81 (K): C 179.434 179.434 178.160 1.274 RESID 81 (K): CA 58.943 58.943 58.170 0.773 RESID 81 (K): CB 32.497 32.497 32.980 -0.483 RESID 81 (K): H 7.565 7.565 7.371 0.194 RESID 82 (I): N 117.365 117.365 115.062 2.303 RESID 82 (I): HA 3.953 3.953 4.159 -0.206 RESID 82 (I): C 177.482 177.482 177.155 0.327 RESID 82 (I): CA 63.598 63.598 62.359 1.239 RESID 82 (I): CB 38.372 38.372 37.308 1.064 RESID 82 (I): H 8.124 8.124 7.892 0.232 RESID 83 (A): N 123.334 123.334 121.361 1.973 RESID 83 (A): HA 4.279 4.279 4.382 -0.103 RESID 83 (A): C 179.104 179.104 177.686 1.418 RESID 83 (A): CA 53.851 53.851 52.127 1.724 RESID 83 (A): CB 18.769 18.769 19.651 -0.881 RESID 83 (A): H 7.867 7.867 8.011 -0.144 RESID 84 (G): N 105.962 105.962 107.578 -1.616 RESID 84 (G): C 174.779 174.779 174.682 0.097 RESID 84 (G): CA 45.847 45.847 45.825 0.022 RESID 84 (G): H 8.019 8.019 7.412 0.607 RESID 85 (L): N 120.702 120.702 126.573 -5.871 RESID 85 (L): HA 4.275 4.275 4.543 -0.268 RESID 85 (L): C 177.609 177.609 176.656 0.953 RESID 85 (L): CA 55.511 55.511 54.363 1.148 RESID 85 (L): CB 42.449 42.449 42.734 -0.285 RESID 85 (L): H 7.727 7.727 8.461 -0.734 RESID 86 (E): N 120.386 120.386 120.390 -0.004 RESID 86 (E): HA 4.154 4.154 4.292 -0.138 RESID 86 (E): C 176.359 176.359 175.620 0.739 RESID 86 (E): CA 56.941 56.941 57.300 -0.359 RESID 86 (E): CB 30.180 30.180 28.257 1.923 RESID 86 (E): H 8.238 8.238 7.910 0.328 RESID 87 (H): N 119.393 119.393 122.437 -3.044 RESID 87 (H): HA 4.590 4.590 4.691 -0.101 RESID 87 (H): C 174.000 174.000 173.760 0.240 RESID 87 (H): CA 56.146 56.146 55.677 0.469 RESID 87 (H): CB 30.335 30.335 31.252 -0.917 RESID 87 (H): H 8.177 8.177 7.973 0.204 N HA C CA CB H RESID 3 (T): -1.116 -0.349 0.575 -0.280 0.092 0.120 RESID 4 (A): -1.863 -0.691 0.695 1.518 -1.538 0.060 RESID 5 (A): 1.821 -0.257 0.043 0.472 -0.322 -0.294 RESID 6 (L): -3.619 -0.189 0.433 -0.405 -0.792 -0.134 RESID 7 (T): -4.572 -0.341 -0.737 -0.256 1.134 -0.344 RESID 8 (I): -1.621 0.082 -1.982 -0.637 -1.206 -0.062 RESID 9 (Y): 1.362 0.776 1.398 -1.037 0.332 0.692 RESID 10 (T): -1.541 0.168 0.136 -0.087 0.509 0.619 RESID 11 (T): -8.280 0.273 0.682 0.444 1.439 -1.113 RESID 12 (S): 1.295 -0.321 0.487 0.998 -0.086 1.105 RESID 13 (W): -2.367 -0.031 -0.957 -0.959 -0.296 -0.476 RESID 14 (C): -0.341 -0.295 ----- -4.939 17.276 -0.780 RESID 16 (Y): ----- -0.111 0.707 3.006 1.179 ----- RESID 17 (C): -4.680 -0.060 -1.935 2.211 8.048 0.824 RESID 18 (L): -2.658 0.074 1.011 0.464 -0.520 -0.450 RESID 19 (R): 0.478 -0.032 0.456 0.015 -0.093 -0.086 RESID 20 (L): 0.954 -0.041 -0.144 0.086 -0.893 0.773 RESID 21 (K): -1.417 -0.317 -0.346 0.871 -0.368 -0.339 RESID 22 (T): 2.149 -0.169 0.331 0.540 0.622 -0.126 RESID 23 (A): 0.553 0.194 1.086 0.017 0.603 0.339 RESID 24 (L): 2.557 0.038 0.135 1.219 -1.881 0.365 RESID 25 (T): 2.879 0.050 1.461 0.661 -0.206 0.137 RESID 26 (A): 3.360 -0.114 0.721 1.133 -0.263 0.031 RESID 27 (N): -0.755 -0.182 -1.483 0.978 1.169 0.025 RESID 28 (R): -3.804 -0.067 0.993 -0.221 -1.577 0.629 RESID 29 (I): -0.188 -0.203 0.639 0.338 -0.953 -0.119 RESID 30 (A): -0.660 -0.240 0.582 0.327 -0.015 -0.188 RESID 31 (Y): -6.073 -0.222 -0.582 0.765 0.313 -0.114 RESID 32 (D): 0.177 0.038 -0.531 -0.201 -0.477 -0.510 RESID 33 (E): 4.152 -0.159 -0.963 -0.384 0.896 0.323 RESID 34 (V): 7.937 -0.022 -3.157 0.218 1.866 0.690 RESID 35 (D): 2.233 0.557 1.545 5.165 0.992 -0.386 RESID 36 (I): 4.442 0.376 -0.024 0.156 0.453 0.950 RESID 37 (E): 3.362 0.366 -0.219 -0.086 0.067 0.394 RESID 38 (H): -1.678 0.103 -0.063 -1.489 -1.792 -0.547 RESID 39 (N): -1.960 0.075 -2.609 0.622 1.112 -1.113 RESID 40 (R): 0.161 0.021 1.340 0.231 0.033 0.983 RESID 41 (A): 0.178 0.037 2.381 0.572 -0.370 0.018 RESID 42 (A): 3.436 -0.005 0.240 0.610 0.949 0.402 RESID 43 (A): -1.365 -0.388 0.194 1.239 -0.353 0.556 RESID 44 (E): -2.378 -0.109 1.350 -0.710 -0.180 -0.491 RESID 45 (F): 1.731 0.034 1.075 -0.208 -0.761 0.563 RESID 46 (V): 1.275 -0.316 0.714 0.089 -0.045 0.688 RESID 47 (G): -0.373 ----- 0.811 -0.406 ----- 0.441 RESID 48 (S): 1.385 -0.013 0.028 0.481 -0.613 -0.243 RESID 49 (V): -3.703 0.728 -0.470 -1.960 -0.391 -0.906 RESID 50 (N): 3.778 0.509 0.643 -0.790 0.050 -0.162 RESID 51 (G): 3.740 ----- 0.906 1.848 ----- 0.165 RESID 52 (G): -2.407 ----- 0.596 -1.200 ----- 0.594 RESID 53 (N): 0.175 0.120 -0.413 0.329 1.327 -0.944 RESID 54 (R): 2.527 -0.262 -0.876 -0.555 -2.158 0.275 RESID 55 (T): -2.507 -0.395 -2.920 0.348 -0.219 -0.803 RESID 56 (V): -9.682 0.727 ----- -9.451 4.450 -0.162 RESID 57 (P): ----- 0.551 1.015 -0.255 4.894 ----- RESID 58 (T): 1.017 0.195 -0.816 1.247 1.119 -0.924 RESID 59 (V): -0.946 0.291 -0.419 0.513 -0.340 0.487 RESID 60 (K): -3.194 0.231 -0.245 -0.136 3.627 0.201 RESID 61 (F): 2.379 -0.142 0.426 0.441 0.395 0.401 RESID 62 (A): -0.411 0.005 -0.092 0.546 1.008 0.570 RESID 63 (D): -4.962 0.062 -0.493 -1.825 -0.641 -0.589 RESID 64 (G): 2.026 ----- -0.557 -0.027 ----- 0.330 RESID 65 (S): 2.173 -0.334 -0.193 1.438 -0.054 0.209 RESID 66 (T): -6.805 0.777 1.785 -1.451 1.835 -0.058 RESID 67 (L): -9.082 0.120 0.631 1.159 2.673 -0.542 RESID 68 (T): -3.865 0.284 -1.255 -0.755 0.418 0.437 RESID 69 (N): -1.849 -0.241 ----- 0.883 0.386 0.608 RESID 70 (P): ----- 0.073 1.973 1.055 -1.468 ----- RESID 71 (S): 0.652 0.095 -0.082 -1.318 0.929 0.579 RESID 72 (A): -3.239 -0.230 0.101 0.442 -0.640 0.318 RESID 73 (D): -0.998 -0.022 1.010 0.144 0.003 -0.455 RESID 74 (E): 3.299 -0.103 0.882 -0.102 0.724 -0.521 RESID 75 (V): -0.324 -0.249 -1.099 0.192 -0.227 -0.345 RESID 76 (K): -1.739 -0.224 -0.373 1.352 0.457 0.027 RESID 77 (A): -2.032 -0.105 0.578 -0.339 -0.039 -0.270 RESID 78 (K): 0.707 -0.179 -0.724 0.316 -0.879 -0.298 RESID 79 (L): -3.114 -0.154 1.921 -0.405 -0.309 -0.302 RESID 80 (V): 5.313 -0.028 1.492 0.325 0.407 -0.130 RESID 81 (K): 4.632 -0.059 1.274 0.773 -0.483 0.194 RESID 82 (I): 2.303 -0.206 0.327 1.239 1.064 0.232 RESID 83 (A): 1.973 -0.103 1.418 1.724 -0.881 -0.144 RESID 84 (G): -1.616 ----- 0.097 0.022 ----- 0.607 RESID 85 (L): -5.871 -0.268 0.953 1.148 -0.285 -0.734 RESID 86 (E): -0.004 -0.138 0.739 -0.359 1.923 0.328 RESID 87 (H): -3.044 -0.101 0.240 0.469 -0.917 0.204 DATA CS_STAT_INFO N RMS: 3.310 ppm Count: 81 Average Difference: 0.495 +/- 3.293 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 90 Average Difference: -0.009 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.083 ppm Count: 82 Average Difference: -0.198 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.564 ppm Count: 85 Average Difference: -0.117 +/- 1.569 ppm DATA CS_STAT_INFO CB RMS: 2.466 ppm Count: 80 Average Difference: -0.531 +/- 2.424 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 81 Average Difference: -0.028 +/- 0.516 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.289 -0.094 RESID 2 (V): C 175.805 175.805 176.741 -0.936 RESID 2 (V): CA 62.388 62.388 64.339 -1.951 RESID 2 (V): CB 32.777 32.777 33.819 -1.042 RESID 3 (T): N 119.229 119.229 110.898 8.331 RESID 3 (T): HA 4.259 4.259 4.481 -0.222 RESID 3 (T): C 173.761 173.761 174.524 -0.763 RESID 3 (T): CA 61.673 61.673 62.459 -0.786 RESID 3 (T): CB 69.846 69.846 71.506 -1.660 RESID 3 (T): H 8.256 8.256 8.331 -0.075 RESID 4 (A): N 126.635 126.635 125.355 1.280 RESID 4 (A): HA 4.154 4.154 4.587 -0.433 RESID 4 (A): C 177.002 177.002 176.289 0.713 RESID 4 (A): CA 52.159 52.159 51.159 1.000 RESID 4 (A): CB 19.512 19.512 20.571 -1.059 RESID 4 (A): H 8.367 8.367 8.165 0.202 RESID 5 (A): N 123.621 123.621 122.168 1.453 RESID 5 (A): HA 4.267 4.267 4.374 -0.107 RESID 5 (A): C 176.288 176.288 176.396 -0.108 RESID 5 (A): CA 52.894 52.894 52.639 0.255 RESID 5 (A): CB 19.494 19.494 19.247 0.247 RESID 5 (A): H 8.374 8.374 8.672 -0.298 RESID 6 (L): N 115.731 115.731 118.319 -2.588 RESID 6 (L): HA 4.648 4.648 4.778 -0.130 RESID 6 (L): C 175.007 175.007 174.634 0.373 RESID 6 (L): CA 54.263 54.263 54.109 0.154 RESID 6 (L): CB 44.224 44.224 45.925 -1.701 RESID 6 (L): H 7.478 7.478 7.528 -0.050 RESID 7 (T): N 119.383 119.383 122.538 -3.155 RESID 7 (T): HA 4.906 4.906 5.017 -0.111 RESID 7 (T): C 172.657 172.657 173.068 -0.411 RESID 7 (T): CA 61.586 61.586 62.093 -0.507 RESID 7 (T): CB 70.917 70.917 70.732 0.185 RESID 7 (T): H 8.342 8.342 8.421 -0.079 RESID 8 (I): N 124.711 124.711 124.547 0.164 RESID 8 (I): HA 4.575 4.575 4.601 -0.026 RESID 8 (I): C 172.650 172.650 174.091 -1.441 RESID 8 (I): CA 59.206 59.206 60.397 -1.191 RESID 8 (I): CB 40.150 40.150 41.809 -1.659 RESID 8 (I): H 9.050 9.050 8.984 0.066 RESID 9 (Y): N 128.517 128.517 127.866 0.651 RESID 9 (Y): HA 5.425 5.425 4.577 0.848 RESID 9 (Y): C 176.445 176.445 174.767 1.678 RESID 9 (Y): CA 57.397 57.397 58.081 -0.684 RESID 9 (Y): CB 39.232 39.232 37.435 1.796 RESID 9 (Y): H 9.094 9.094 8.972 0.122 RESID 10 (T): N 112.214 112.214 113.157 -0.943 RESID 10 (T): HA 4.778 4.778 4.720 0.058 RESID 10 (T): C 173.410 173.410 173.496 -0.086 RESID 10 (T): CA 59.893 59.893 59.655 0.238 RESID 10 (T): CB 72.063 72.063 71.853 0.210 RESID 10 (T): H 8.824 8.824 7.592 1.232 RESID 11 (T): N 103.866 103.866 110.339 -6.473 RESID 11 (T): HA 4.585 4.585 4.354 0.231 RESID 11 (T): C 176.335 176.335 174.535 1.800 RESID 11 (T): CA 60.389 60.389 59.295 1.093 RESID 11 (T): CB 72.584 72.584 70.643 1.941 RESID 11 (T): H 6.667 6.667 8.124 -1.457 RESID 12 (S): N 116.991 116.991 116.119 0.872 RESID 12 (S): HA 4.134 4.134 4.416 -0.282 RESID 12 (S): C 174.863 174.863 175.075 -0.212 RESID 12 (S): CA 61.183 61.183 60.206 0.976 RESID 12 (S): CB 62.845 62.845 63.594 -0.749 RESID 12 (S): H 9.561 9.561 8.892 0.669 RESID 13 (W): N 117.675 117.675 121.503 -3.828 RESID 13 (W): HA 4.775 4.775 4.839 -0.064 RESID 13 (W): C 175.144 175.144 175.277 -0.133 RESID 13 (W): CA 54.555 54.555 54.393 0.162 RESID 13 (W): CB 28.292 28.292 26.784 1.508 RESID 13 (W): H 6.996 6.996 7.265 -0.269 RESID 14 (C): N 120.513 120.513 118.736 1.777 RESID 14 (C): HA 4.498 4.498 4.752 -0.254 RESID 14 (C): CA 53.859 53.859 58.973 -5.114 RESID 14 (C): CB 44.419 44.419 29.867 14.552 RESID 14 (C): H 6.755 6.755 7.989 -1.234 RESID 16 (Y): HA 4.377 4.377 4.456 -0.079 RESID 16 (Y): C 177.495 177.495 177.498 -0.003 RESID 16 (Y): CA 60.662 60.662 59.687 0.975 RESID 16 (Y): CB 37.852 37.852 38.628 -0.776 RESID 17 (C): N 114.160 114.160 119.374 -5.214 RESID 17 (C): HA 3.923 3.923 4.024 -0.101 RESID 17 (C): C 174.680 174.680 176.372 -1.692 RESID 17 (C): CA 65.302 65.302 62.623 2.679 RESID 17 (C): CB 33.986 33.986 25.541 8.445 RESID 17 (C): H 8.495 8.495 8.123 0.372 RESID 18 (L): N 119.295 119.295 121.596 -2.301 RESID 18 (L): HA 4.031 4.031 3.943 0.088 RESID 18 (L): C 179.001 179.001 178.039 0.962 RESID 18 (L): CA 58.234 58.234 57.930 0.304 RESID 18 (L): CB 41.205 41.205 41.545 -0.341 RESID 18 (L): H 7.311 7.311 7.729 -0.418 RESID 19 (R): N 119.771 119.771 118.357 1.414 RESID 19 (R): HA 3.998 3.998 3.926 0.072 RESID 19 (R): C 178.949 178.949 178.563 0.386 RESID 19 (R): CA 59.597 59.597 58.708 0.889 RESID 19 (R): CB 30.006 30.006 29.166 0.840 RESID 19 (R): H 7.469 7.469 7.773 -0.304 RESID 20 (L): N 120.802 120.802 120.324 0.478 RESID 20 (L): HA 4.097 4.097 4.203 -0.106 RESID 20 (L): C 177.928 177.928 178.044 -0.116 RESID 20 (L): CA 57.757 57.757 57.099 0.658 RESID 20 (L): CB 40.940 40.940 42.020 -1.080 RESID 20 (L): H 8.150 8.150 7.404 0.746 RESID 21 (K): N 117.910 117.910 119.831 -1.921 RESID 21 (K): HA 3.280 3.280 3.709 -0.429 RESID 21 (K): C 178.851 178.851 179.150 -0.299 RESID 21 (K): CA 61.353 61.353 60.614 0.739 RESID 21 (K): CB 31.698 31.698 32.304 -0.606 RESID 21 (K): H 7.854 7.854 8.428 -0.574 RESID 22 (T): N 115.451 115.451 111.595 3.856 RESID 22 (T): HA 3.889 3.889 4.058 -0.169 RESID 22 (T): C 176.571 176.571 176.236 0.335 RESID 22 (T): CA 66.849 66.849 66.094 0.755 RESID 22 (T): CB 68.793 68.793 68.587 0.206 RESID 22 (T): H 8.125 8.125 8.207 -0.082 RESID 23 (A): N 125.218 125.218 124.783 0.435 RESID 23 (A): HA 4.274 4.274 4.064 0.210 RESID 23 (A): C 180.948 180.948 179.799 1.149 RESID 23 (A): CA 55.003 55.003 54.897 0.106 RESID 23 (A): CB 18.842 18.842 18.205 0.637 RESID 23 (A): H 7.892 7.892 7.504 0.388 RESID 24 (L): N 120.007 120.007 117.864 2.143 RESID 24 (L): HA 4.018 4.018 3.974 0.044 RESID 24 (L): C 179.738 179.738 179.338 0.400 RESID 24 (L): CA 58.807 58.807 57.790 1.017 RESID 24 (L): CB 39.814 39.814 41.645 -1.831 RESID 24 (L): H 8.775 8.775 8.445 0.330 RESID 25 (T): N 118.777 118.777 115.813 2.964 RESID 25 (T): HA 4.175 4.175 4.108 0.067 RESID 25 (T): C 178.539 178.539 176.577 1.962 RESID 25 (T): CA 67.138 67.138 66.406 0.732 RESID 25 (T): CB 68.679 68.679 68.621 0.058 RESID 25 (T): H 8.636 8.636 8.203 0.433 RESID 26 (A): N 126.122 126.122 122.697 3.425 RESID 26 (A): HA 4.188 4.188 4.182 0.006 RESID 26 (A): C 178.536 178.536 178.333 0.203 RESID 26 (A): CA 55.134 55.134 54.297 0.837 RESID 26 (A): CB 17.887 17.887 18.462 -0.575 RESID 26 (A): H 8.357 8.357 8.226 0.131 RESID 27 (N): N 114.755 114.755 114.406 0.349 RESID 27 (N): HA 4.697 4.697 4.682 0.015 RESID 27 (N): C 172.751 172.751 174.640 -1.889 RESID 27 (N): CA 53.712 53.712 53.187 0.525 RESID 27 (N): CB 40.648 40.648 39.138 1.510 RESID 27 (N): H 7.456 7.456 7.630 -0.174 RESID 28 (R): N 115.444 115.444 114.342 1.102 RESID 28 (R): HA 3.934 3.934 3.978 -0.044 RESID 28 (R): C 175.075 175.075 175.153 -0.078 RESID 28 (R): CA 57.091 57.091 56.699 0.392 RESID 28 (R): CB 26.393 26.393 26.727 -0.334 RESID 28 (R): H 8.183 8.183 7.642 0.541 RESID 29 (I): N 120.976 120.976 120.361 0.615 RESID 29 (I): HA 4.079 4.079 4.165 -0.086 RESID 29 (I): C 175.050 175.050 174.901 0.149 RESID 29 (I): CA 60.664 60.664 61.133 -0.469 RESID 29 (I): CB 38.695 38.695 38.548 0.147 RESID 29 (I): H 8.004 8.004 8.255 -0.251 RESID 30 (A): N 131.099 131.099 130.759 0.340 RESID 30 (A): HA 4.168 4.168 4.481 -0.313 RESID 30 (A): C 176.360 176.360 176.049 0.311 RESID 30 (A): CA 51.819 51.819 51.164 0.655 RESID 30 (A): CB 19.641 19.641 21.106 -1.465 RESID 30 (A): H 8.329 8.329 8.410 -0.081 RESID 31 (Y): N 114.363 114.363 116.132 -1.769 RESID 31 (Y): HA 5.133 5.133 4.954 0.179 RESID 31 (Y): C 173.470 173.470 174.253 -0.783 RESID 31 (Y): CA 55.522 55.522 55.401 0.121 RESID 31 (Y): CB 41.184 41.184 40.560 0.624 RESID 31 (Y): H 7.509 7.509 7.587 -0.078 RESID 32 (D): N 120.754 120.754 123.976 -3.222 RESID 32 (D): HA 4.926 4.926 4.784 0.142 RESID 32 (D): C 174.611 174.611 175.359 -0.748 RESID 32 (D): CA 52.875 52.875 54.201 -1.326 RESID 32 (D): CB 42.843 42.843 41.951 0.892 RESID 32 (D): H 8.517 8.517 8.840 -0.323 RESID 33 (E): N 124.650 124.650 125.401 -0.751 RESID 33 (E): HA 5.205 5.205 4.937 0.268 RESID 33 (E): C 175.049 175.049 176.299 -1.250 RESID 33 (E): CA 54.489 54.489 55.811 -1.322 RESID 33 (E): CB 32.425 32.425 30.628 1.797 RESID 33 (E): H 8.836 8.836 8.458 0.378 RESID 34 (V): N 128.112 128.112 126.317 1.795 RESID 34 (V): HA 4.062 4.062 3.917 0.145 RESID 34 (V): C 173.620 173.620 176.724 -3.104 RESID 34 (V): CA 61.427 61.427 62.722 -1.295 RESID 34 (V): CB 34.690 34.690 32.489 2.201 RESID 34 (V): H 8.615 8.615 7.875 0.740 RESID 35 (D): N 127.319 127.319 123.081 4.238 RESID 35 (D): HA 4.937 4.937 4.385 0.552 RESID 35 (D): C 179.260 179.260 178.213 1.047 RESID 35 (D): CA 61.428 61.428 57.053 4.375 RESID 35 (D): CB 41.858 41.858 40.462 1.396 RESID 35 (D): H 8.458 8.458 8.755 -0.297 RESID 36 (I): N 119.537 119.537 115.881 3.656 RESID 36 (I): HA 4.360 4.360 4.019 0.341 RESID 36 (I): C 176.943 176.943 176.744 0.199 RESID 36 (I): CA 63.681 63.681 63.783 -0.103 RESID 36 (I): CB 37.637 37.637 37.191 0.447 RESID 36 (I): H 8.833 8.833 7.944 0.889 RESID 37 (E): N 122.074 122.074 117.971 4.103 RESID 37 (E): HA 4.131 4.131 3.657 0.474 RESID 37 (E): C 177.224 177.224 177.645 -0.421 RESID 37 (E): CA 58.503 58.503 58.307 0.196 RESID 37 (E): CB 29.312 29.312 28.907 0.405 RESID 37 (E): H 8.815 8.815 8.200 0.615 RESID 38 (H): N 114.611 114.611 118.679 -4.068 RESID 38 (H): HA 4.846 4.846 4.721 0.125 RESID 38 (H): C 174.168 174.168 174.841 -0.673 RESID 38 (H): CA 55.189 55.189 56.773 -1.584 RESID 38 (H): CB 30.936 30.936 31.754 -0.818 RESID 38 (H): H 7.661 7.661 8.158 -0.497 RESID 39 (N): N 117.944 117.944 119.150 -1.206 RESID 39 (N): HA 4.900 4.900 4.815 0.085 RESID 39 (N): C 173.626 173.626 176.275 -2.649 RESID 39 (N): CA 52.634 52.634 52.238 0.396 RESID 39 (N): CB 39.436 39.436 38.470 0.966 RESID 39 (N): H 7.095 7.095 8.258 -1.163 RESID 40 (R): N 126.603 126.603 126.817 -0.214 RESID 40 (R): HA 4.142 4.142 4.231 -0.089 RESID 40 (R): C 178.292 178.292 177.128 1.164 RESID 40 (R): CA 59.371 59.371 58.785 0.586 RESID 40 (R): CB 29.919 29.919 29.724 0.195 RESID 40 (R): H 8.750 8.750 8.224 0.526 RESID 41 (A): N 122.148 122.148 122.393 -0.245 RESID 41 (A): HA 4.202 4.202 4.183 0.019 RESID 41 (A): C 181.236 181.236 179.048 2.188 RESID 41 (A): CA 55.076 55.076 54.722 0.354 RESID 41 (A): CB 17.795 17.795 18.086 -0.291 RESID 41 (A): H 8.460 8.460 7.908 0.552 RESID 42 (A): N 122.394 122.394 119.107 3.287 RESID 42 (A): HA 4.224 4.224 4.260 -0.036 RESID 42 (A): C 178.949 178.949 178.881 0.068 RESID 42 (A): CA 54.423 54.423 53.707 0.716 RESID 42 (A): CB 19.786 19.786 18.830 0.956 RESID 42 (A): H 7.973 7.973 7.918 0.055 RESID 43 (A): N 120.965 120.965 122.046 -1.081 RESID 43 (A): HA 3.788 3.788 4.183 -0.395 RESID 43 (A): C 179.994 179.994 180.311 -0.317 RESID 43 (A): CA 56.189 56.189 55.018 1.171 RESID 43 (A): CB 18.033 18.033 18.258 -0.225 RESID 43 (A): H 8.170 8.170 7.650 0.520 RESID 44 (E): N 117.052 117.052 118.945 -1.893 RESID 44 (E): HA 3.953 3.953 4.147 -0.194 RESID 44 (E): C 179.698 179.698 178.458 1.240 RESID 44 (E): CA 58.934 58.934 58.587 0.347 RESID 44 (E): CB 29.126 29.126 29.244 -0.118 RESID 44 (E): H 8.240 8.240 8.218 0.022 RESID 45 (F): N 122.282 122.282 121.385 0.897 RESID 45 (F): HA 4.232 4.232 4.316 -0.084 RESID 45 (F): C 177.994 177.994 176.922 1.072 RESID 45 (F): CA 61.170 61.170 60.380 0.789 RESID 45 (F): CB 38.225 38.225 39.203 -0.978 RESID 45 (F): H 8.068 8.068 7.619 0.449 RESID 46 (V): N 120.442 120.442 117.164 3.278 RESID 46 (V): HA 2.908 2.908 3.379 -0.471 RESID 46 (V): C 178.852 178.852 178.562 0.290 RESID 46 (V): CA 67.186 67.186 65.945 1.241 RESID 46 (V): CB 31.143 31.143 30.659 0.484 RESID 46 (V): H 8.363 8.363 7.566 0.797 RESID 47 (G): N 105.864 105.864 107.232 -1.368 RESID 47 (G): C 176.759 176.759 175.975 0.784 RESID 47 (G): CA 46.690 46.690 46.886 -0.196 RESID 47 (G): H 8.187 8.187 7.321 0.866 RESID 48 (S): N 118.796 118.796 118.252 0.544 RESID 48 (S): HA 4.201 4.201 4.125 0.076 RESID 48 (S): C 176.571 176.571 176.492 0.079 RESID 48 (S): CA 61.440 61.440 61.659 -0.219 RESID 48 (S): CB 62.661 62.661 63.080 -0.419 RESID 48 (S): H 8.045 8.045 7.660 0.385 RESID 49 (V): N 114.967 114.967 114.340 0.627 RESID 49 (V): HA 4.356 4.356 3.752 0.604 RESID 49 (V): C 175.807 175.807 175.570 0.237 RESID 49 (V): CA 62.064 62.064 63.273 -1.209 RESID 49 (V): CB 31.110 31.110 31.080 0.030 RESID 49 (V): H 7.040 7.040 7.338 -0.298 RESID 50 (N): N 119.765 119.765 116.607 3.158 RESID 50 (N): HA 5.134 5.134 4.670 0.464 RESID 50 (N): C 176.473 176.473 175.724 0.749 RESID 50 (N): CA 53.454 53.454 54.481 -1.028 RESID 50 (N): CB 40.815 40.815 41.533 -0.718 RESID 50 (N): H 7.364 7.364 7.563 -0.199 RESID 51 (G): N 110.407 110.407 107.723 2.684 RESID 51 (G): C 174.967 174.967 173.886 1.081 RESID 51 (G): CA 47.543 47.543 44.975 2.568 RESID 51 (G): H 8.546 8.546 8.617 -0.071 RESID 52 (G): N 106.482 106.482 110.329 -3.847 RESID 52 (G): C 174.134 174.134 174.468 -0.334 RESID 52 (G): CA 44.424 44.424 44.713 -0.289 RESID 52 (G): H 8.810 8.810 8.461 0.349 RESID 53 (N): N 119.129 119.129 117.994 1.135 RESID 53 (N): HA 4.738 4.738 4.878 -0.140 RESID 53 (N): C 174.828 174.828 174.364 0.464 RESID 53 (N): CA 52.654 52.654 52.083 0.571 RESID 53 (N): CB 40.237 40.237 40.787 -0.550 RESID 53 (N): H 7.330 7.330 8.048 -0.718 RESID 54 (R): N 125.094 125.094 122.903 2.191 RESID 54 (R): HA 4.134 4.134 4.299 -0.165 RESID 54 (R): C 174.863 174.863 175.703 -0.840 RESID 54 (R): CA 55.132 55.132 56.172 -1.040 RESID 54 (R): CB 27.409 27.409 29.700 -2.291 RESID 54 (R): H 8.826 8.826 8.562 0.264 RESID 55 (T): N 117.920 117.920 120.370 -2.450 RESID 55 (T): HA 4.020 4.020 4.338 -0.318 RESID 55 (T): C 172.459 172.459 175.910 -3.451 RESID 55 (T): CA 63.451 63.451 62.203 1.248 RESID 55 (T): CB 69.158 69.158 69.569 -0.411 RESID 55 (T): H 6.994 6.994 8.171 -1.177 RESID 56 (V): N 117.300 117.300 123.518 -6.218 RESID 56 (V): HA 4.735 4.735 4.068 0.667 RESID 56 (V): CA 56.872 56.872 65.454 -8.582 RESID 56 (V): CB 34.378 34.378 29.832 4.546 RESID 56 (V): H 8.172 8.172 8.767 -0.595 RESID 57 (P): HA 5.350 5.350 4.557 0.793 RESID 57 (P): C 176.879 176.879 175.316 1.563 RESID 57 (P): CA 62.246 62.246 62.361 -0.115 RESID 57 (P): CB 34.293 34.293 29.865 4.428 RESID 58 (T): N 120.440 120.440 121.251 -0.811 RESID 58 (T): HA 5.042 5.042 4.904 0.138 RESID 58 (T): C 172.321 172.321 173.152 -0.831 RESID 58 (T): CA 63.449 63.449 62.538 0.911 RESID 58 (T): CB 71.892 71.892 70.703 1.190 RESID 58 (T): H 7.948 7.948 8.705 -0.757 RESID 59 (V): N 126.444 126.444 127.768 -1.324 RESID 59 (V): HA 5.095 5.095 4.618 0.477 RESID 59 (V): C 173.176 173.176 173.498 -0.322 RESID 59 (V): CA 60.133 60.133 60.353 -0.220 RESID 59 (V): CB 34.117 34.117 34.804 -0.687 RESID 59 (V): H 9.428 9.428 9.144 0.284 RESID 60 (K): N 126.183 126.183 128.386 -2.203 RESID 60 (K): HA 5.379 5.379 5.078 0.301 RESID 60 (K): C 175.404 175.404 174.883 0.521 RESID 60 (K): CA 54.611 54.611 54.229 0.382 RESID 60 (K): CB 37.601 37.601 35.032 2.570 RESID 60 (K): H 9.214 9.214 9.084 0.130 RESID 61 (F): N 126.709 126.709 123.556 3.153 RESID 61 (F): HA 4.736 4.736 4.933 -0.197 RESID 61 (F): C 178.102 178.102 177.156 0.946 RESID 61 (F): CA 58.048 58.048 56.619 1.429 RESID 61 (F): CB 41.221 41.221 41.438 -0.217 RESID 61 (F): H 9.069 9.069 9.359 -0.290 RESID 62 (A): N 123.358 123.358 125.764 -2.406 RESID 62 (A): HA 4.134 4.134 4.093 0.041 RESID 62 (A): C 177.754 177.754 177.951 -0.197 RESID 62 (A): CA 54.940 54.940 54.312 0.628 RESID 62 (A): CB 19.243 19.243 18.486 0.757 RESID 62 (A): H 9.728 9.728 9.231 0.497 RESID 63 (D): N 113.412 113.412 117.232 -3.820 RESID 63 (D): HA 4.586 4.586 4.506 0.080 RESID 63 (D): C 177.032 177.032 177.501 -0.469 RESID 63 (D): CA 53.141 53.141 54.586 -1.445 RESID 63 (D): CB 40.040 40.040 41.169 -1.129 RESID 63 (D): H 7.675 7.675 8.096 -0.421 RESID 64 (G): N 109.285 109.285 107.453 1.832 RESID 64 (G): C 173.680 173.680 173.992 -0.312 RESID 64 (G): CA 45.328 45.328 44.981 0.347 RESID 64 (G): H 8.361 8.361 7.956 0.405 RESID 65 (S): N 117.733 117.733 116.186 1.547 RESID 65 (S): HA 4.567 4.567 4.592 -0.025 RESID 65 (S): C 173.595 173.595 173.619 -0.024 RESID 65 (S): CA 58.964 58.964 58.792 0.172 RESID 65 (S): CB 64.637 64.637 63.694 0.943 RESID 65 (S): H 8.287 8.287 8.142 0.145 RESID 66 (T): N 106.725 106.725 118.374 -11.649 RESID 66 (T): HA 6.250 6.250 5.392 0.858 RESID 66 (T): C 175.730 175.730 174.162 1.568 RESID 66 (T): CA 59.494 59.494 61.681 -2.187 RESID 66 (T): CB 73.049 73.049 71.509 1.540 RESID 66 (T): H 8.221 8.221 8.329 -0.108 RESID 67 (L): N 117.517 117.517 127.561 -10.044 RESID 67 (L): HA 4.868 4.868 4.776 0.092 RESID 67 (L): C 176.030 176.030 175.530 0.500 RESID 67 (L): CA 54.768 54.768 54.355 0.413 RESID 67 (L): CB 47.406 47.406 45.450 1.956 RESID 67 (L): H 8.763 8.763 9.313 -0.550 RESID 68 (T): N 120.988 120.988 122.186 -1.198 RESID 68 (T): HA 4.616 4.616 4.409 0.207 RESID 68 (T): C 173.201 173.201 173.919 -0.718 RESID 68 (T): CA 62.802 62.802 62.707 0.095 RESID 68 (T): CB 69.226 69.226 69.034 0.191 RESID 68 (T): H 9.226 9.226 8.674 0.552 RESID 69 (N): N 122.679 122.679 124.911 -2.232 RESID 69 (N): HA 4.290 4.290 4.549 -0.259 RESID 69 (N): CA 54.466 54.466 53.508 0.959 RESID 69 (N): CB 38.731 38.731 38.364 0.367 RESID 69 (N): H 9.097 9.097 8.380 0.717 RESID 70 (P): HA 4.869 4.869 4.870 -0.001 RESID 70 (P): C 177.239 177.239 175.798 1.441 RESID 70 (P): CA 63.057 63.057 62.132 0.925 RESID 70 (P): CB 32.153 32.153 33.898 -1.744 RESID 71 (S): N 115.373 115.373 114.306 1.067 RESID 71 (S): HA 4.620 4.620 4.492 0.128 RESID 71 (S): C 175.966 175.966 176.288 -0.322 RESID 71 (S): CA 56.624 56.624 56.539 0.085 RESID 71 (S): CB 65.562 65.562 64.264 1.298 RESID 71 (S): H 8.932 8.932 8.508 0.424 RESID 72 (A): N 124.008 124.008 126.490 -2.482 RESID 72 (A): HA 3.763 3.763 4.069 -0.306 RESID 72 (A): C 179.550 179.550 178.896 0.654 RESID 72 (A): CA 55.970 55.970 54.928 1.042 RESID 72 (A): CB 17.873 17.873 19.002 -1.129 RESID 72 (A): H 9.235 9.235 8.922 0.313 RESID 73 (D): N 116.584 116.584 117.641 -1.057 RESID 73 (D): HA 4.330 4.330 4.297 0.033 RESID 73 (D): C 179.219 179.219 178.466 0.753 RESID 73 (D): CA 57.583 57.583 58.008 -0.425 RESID 73 (D): CB 40.300 40.300 40.358 -0.058 RESID 73 (D): H 8.277 8.277 8.183 0.094 RESID 74 (E): N 122.057 122.057 119.318 2.739 RESID 74 (E): HA 4.015 4.015 4.144 -0.129 RESID 74 (E): C 180.045 180.045 178.995 1.050 RESID 74 (E): CA 59.199 59.199 58.795 0.404 RESID 74 (E): CB 30.074 30.074 29.415 0.659 RESID 74 (E): H 7.925 7.925 7.630 0.295 RESID 75 (V): N 120.141 120.141 120.391 -0.250 RESID 75 (V): HA 3.681 3.681 3.923 -0.242 RESID 75 (V): C 177.008 177.008 177.982 -0.974 RESID 75 (V): CA 67.172 67.172 67.059 0.113 RESID 75 (V): CB 31.237 31.237 31.486 -0.249 RESID 75 (V): H 7.885 7.885 7.742 0.143 RESID 76 (K): N 118.715 118.715 120.257 -1.542 RESID 76 (K): HA 3.827 3.827 3.929 -0.102 RESID 76 (K): C 178.105 178.105 178.371 -0.266 RESID 76 (K): CA 60.397 60.397 59.946 0.451 RESID 76 (K): CB 32.405 32.405 32.327 0.078 RESID 76 (K): H 8.298 8.298 8.518 -0.220 RESID 77 (A): N 118.993 118.993 120.354 -1.361 RESID 77 (A): HA 4.031 4.031 4.262 -0.231 RESID 77 (A): C 180.450 180.450 179.829 0.621 RESID 77 (A): CA 54.820 54.820 54.593 0.227 RESID 77 (A): CB 18.200 18.200 18.527 -0.327 RESID 77 (A): H 7.985 7.985 7.651 0.334 RESID 78 (K): N 119.952 119.952 119.186 0.766 RESID 78 (K): HA 3.975 3.975 4.120 -0.145 RESID 78 (K): C 177.949 177.949 178.543 -0.594 RESID 78 (K): CA 58.079 58.079 57.355 0.723 RESID 78 (K): CB 31.342 31.342 31.964 -0.622 RESID 78 (K): H 7.480 7.480 7.756 -0.276 RESID 79 (L): N 118.729 118.729 121.812 -3.083 RESID 79 (L): HA 4.036 4.036 4.257 -0.221 RESID 79 (L): C 180.234 180.234 178.119 2.115 RESID 79 (L): CA 58.096 58.096 58.403 -0.307 RESID 79 (L): CB 41.776 41.776 41.900 -0.124 RESID 79 (L): H 8.075 8.075 8.682 -0.607 RESID 80 (V): N 118.567 118.567 114.278 4.289 RESID 80 (V): HA 3.733 3.733 3.671 0.062 RESID 80 (V): C 178.390 178.390 177.627 0.763 RESID 80 (V): CA 65.895 65.895 66.256 -0.361 RESID 80 (V): CB 31.961 31.961 30.785 1.176 RESID 80 (V): H 7.867 7.867 7.580 0.287 RESID 81 (K): N 121.106 121.106 118.399 2.707 RESID 81 (K): HA 4.092 4.092 4.431 -0.339 RESID 81 (K): C 179.434 179.434 178.911 0.523 RESID 81 (K): CA 58.943 58.943 58.154 0.789 RESID 81 (K): CB 32.497 32.497 32.100 0.397 RESID 81 (K): H 7.565 7.565 7.389 0.175 RESID 82 (I): N 117.365 117.365 114.688 2.677 RESID 82 (I): HA 3.953 3.953 4.127 -0.174 RESID 82 (I): C 177.482 177.482 177.105 0.377 RESID 82 (I): CA 63.598 63.598 62.451 1.147 RESID 82 (I): CB 38.372 38.372 37.902 0.470 RESID 82 (I): H 8.124 8.124 7.660 0.464 RESID 83 (A): N 123.334 123.334 121.285 2.049 RESID 83 (A): HA 4.279 4.279 4.311 -0.032 RESID 83 (A): C 179.104 179.104 177.923 1.181 RESID 83 (A): CA 53.851 53.851 53.548 0.303 RESID 83 (A): CB 18.769 18.769 19.888 -1.119 RESID 83 (A): H 7.867 7.867 8.007 -0.140 RESID 84 (G): N 105.962 105.962 105.684 0.278 RESID 84 (G): C 174.779 174.779 172.668 2.111 RESID 84 (G): CA 45.847 45.847 44.955 0.892 RESID 84 (G): H 8.019 8.019 7.661 0.358 RESID 85 (L): N 120.702 120.702 123.138 -2.436 RESID 85 (L): HA 4.275 4.275 4.698 -0.423 RESID 85 (L): C 177.609 177.609 176.787 0.822 RESID 85 (L): CA 55.511 55.511 54.352 1.159 RESID 85 (L): CB 42.449 42.449 41.528 0.921 RESID 85 (L): H 7.727 7.727 8.479 -0.752 RESID 86 (E): N 120.386 120.386 119.699 0.687 RESID 86 (E): HA 4.154 4.154 4.152 0.001 RESID 86 (E): C 176.359 176.359 176.307 0.052 RESID 86 (E): CA 56.941 56.941 56.689 0.252 RESID 86 (E): CB 30.180 30.180 29.578 0.602 RESID 86 (E): H 8.238 8.238 8.262 -0.024 RESID 87 (H): N 119.393 119.393 117.394 1.999 RESID 87 (H): HA 4.590 4.590 4.116 0.474 RESID 87 (H): C 174.000 174.000 173.396 0.604 RESID 87 (H): CA 56.146 56.146 56.184 -0.038 RESID 87 (H): CB 30.335 30.335 28.636 1.699 RESID 87 (H): H 8.177 8.177 8.313 -0.136 N HA C CA CB H RESID 3 (T): 8.331 -0.222 -0.763 -0.786 -1.660 -0.075 RESID 4 (A): 1.280 -0.433 0.713 1.000 -1.059 0.202 RESID 5 (A): 1.453 -0.107 -0.108 0.255 0.247 -0.298 RESID 6 (L): -2.588 -0.130 0.373 0.154 -1.701 -0.050 RESID 7 (T): -3.155 -0.111 -0.411 -0.507 0.185 -0.079 RESID 8 (I): 0.164 -0.026 -1.441 -1.191 -1.659 0.066 RESID 9 (Y): 0.651 0.848 1.678 -0.684 1.796 0.122 RESID 10 (T): -0.943 0.058 -0.086 0.238 0.210 1.232 RESID 11 (T): -6.473 0.231 1.800 1.093 1.941 -1.457 RESID 12 (S): 0.872 -0.282 -0.212 0.976 -0.749 0.669 RESID 13 (W): -3.828 -0.064 -0.133 0.162 1.508 -0.269 RESID 14 (C): 1.777 -0.254 ----- -5.114 14.552 -1.234 RESID 16 (Y): ----- -0.079 -0.003 0.975 -0.776 ----- RESID 17 (C): -5.214 -0.101 -1.692 2.679 8.445 0.372 RESID 18 (L): -2.301 0.088 0.962 0.304 -0.341 -0.418 RESID 19 (R): 1.414 0.072 0.386 0.889 0.840 -0.304 RESID 20 (L): 0.478 -0.106 -0.116 0.658 -1.080 0.746 RESID 21 (K): -1.921 -0.429 -0.299 0.739 -0.606 -0.574 RESID 22 (T): 3.856 -0.169 0.335 0.755 0.206 -0.082 RESID 23 (A): 0.435 0.210 1.149 0.106 0.637 0.388 RESID 24 (L): 2.143 0.044 0.400 1.017 -1.831 0.330 RESID 25 (T): 2.964 0.067 1.962 0.732 0.058 0.433 RESID 26 (A): 3.425 0.006 0.203 0.837 -0.575 0.131 RESID 27 (N): 0.349 0.015 -1.889 0.525 1.510 -0.174 RESID 28 (R): 1.102 -0.044 -0.078 0.392 -0.334 0.541 RESID 29 (I): 0.615 -0.086 0.149 -0.469 0.147 -0.251 RESID 30 (A): 0.340 -0.313 0.311 0.655 -1.465 -0.081 RESID 31 (Y): -1.769 0.179 -0.783 0.121 0.624 -0.078 RESID 32 (D): -3.222 0.142 -0.748 -1.326 0.892 -0.323 RESID 33 (E): -0.751 0.268 -1.250 -1.322 1.797 0.378 RESID 34 (V): 1.795 0.145 -3.104 -1.295 2.201 0.740 RESID 35 (D): 4.238 0.552 1.047 4.375 1.396 -0.297 RESID 36 (I): 3.656 0.341 0.199 -0.103 0.447 0.889 RESID 37 (E): 4.103 0.474 -0.421 0.196 0.405 0.615 RESID 38 (H): -4.068 0.125 -0.673 -1.584 -0.818 -0.497 RESID 39 (N): -1.206 0.085 -2.649 0.396 0.966 -1.163 RESID 40 (R): -0.214 -0.089 1.164 0.586 0.195 0.526 RESID 41 (A): -0.245 0.019 2.188 0.354 -0.291 0.552 RESID 42 (A): 3.287 -0.036 0.068 0.716 0.956 0.055 RESID 43 (A): -1.081 -0.395 -0.317 1.171 -0.225 0.520 RESID 44 (E): -1.893 -0.194 1.240 0.347 -0.118 0.022 RESID 45 (F): 0.897 -0.084 1.072 0.789 -0.978 0.449 RESID 46 (V): 3.278 -0.471 0.290 1.241 0.484 0.797 RESID 47 (G): -1.368 ----- 0.784 -0.196 ----- 0.866 RESID 48 (S): 0.544 0.076 0.079 -0.219 -0.419 0.385 RESID 49 (V): 0.627 0.604 0.237 -1.209 0.030 -0.298 RESID 50 (N): 3.158 0.464 0.749 -1.028 -0.718 -0.199 RESID 51 (G): 2.684 ----- 1.081 2.568 ----- -0.071 RESID 52 (G): -3.847 ----- -0.334 -0.289 ----- 0.349 RESID 53 (N): 1.135 -0.140 0.464 0.571 -0.550 -0.718 RESID 54 (R): 2.191 -0.165 -0.840 -1.040 -2.291 0.264 RESID 55 (T): -2.450 -0.318 -3.451 1.248 -0.411 -1.177 RESID 56 (V): -6.218 0.667 ----- -8.582 4.546 -0.595 RESID 57 (P): ----- 0.793 1.563 -0.115 4.428 ----- RESID 58 (T): -0.811 0.138 -0.831 0.911 1.190 -0.757 RESID 59 (V): -1.324 0.477 -0.322 -0.220 -0.687 0.284 RESID 60 (K): -2.203 0.301 0.521 0.382 2.570 0.130 RESID 61 (F): 3.153 -0.197 0.946 1.429 -0.217 -0.290 RESID 62 (A): -2.406 0.041 -0.197 0.628 0.757 0.497 RESID 63 (D): -3.820 0.080 -0.469 -1.445 -1.129 -0.421 RESID 64 (G): 1.832 ----- -0.312 0.347 ----- 0.405 RESID 65 (S): 1.547 -0.025 -0.024 0.172 0.943 0.145 RESID 66 (T): -11.649 0.858 1.568 -2.187 1.540 -0.108 RESID 67 (L): -10.044 0.092 0.500 0.413 1.956 -0.550 RESID 68 (T): -1.198 0.207 -0.718 0.095 0.191 0.552 RESID 69 (N): -2.232 -0.259 ----- 0.959 0.367 0.717 RESID 70 (P): ----- -0.001 1.441 0.925 -1.744 ----- RESID 71 (S): 1.067 0.128 -0.322 0.085 1.298 0.424 RESID 72 (A): -2.482 -0.306 0.654 1.042 -1.129 0.313 RESID 73 (D): -1.057 0.033 0.753 -0.425 -0.058 0.094 RESID 74 (E): 2.739 -0.129 1.050 0.404 0.659 0.295 RESID 75 (V): -0.250 -0.242 -0.974 0.113 -0.249 0.143 RESID 76 (K): -1.542 -0.102 -0.266 0.451 0.078 -0.220 RESID 77 (A): -1.361 -0.231 0.621 0.227 -0.327 0.334 RESID 78 (K): 0.766 -0.145 -0.594 0.723 -0.622 -0.276 RESID 79 (L): -3.083 -0.221 2.115 -0.307 -0.124 -0.607 RESID 80 (V): 4.289 0.062 0.763 -0.361 1.176 0.287 RESID 81 (K): 2.707 -0.339 0.523 0.789 0.397 0.175 RESID 82 (I): 2.677 -0.174 0.377 1.147 0.470 0.464 RESID 83 (A): 2.049 -0.032 1.181 0.303 -1.119 -0.140 RESID 84 (G): 0.278 ----- 2.111 0.892 ----- 0.358 RESID 85 (L): -2.436 -0.423 0.822 1.159 0.921 -0.752 RESID 86 (E): 0.687 0.001 0.052 0.252 0.602 -0.024 RESID 87 (H): 1.999 0.474 0.604 -0.038 1.699 -0.136 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 81 Average Difference: 0.168 +/- 3.142 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 90 Average Difference: -0.021 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 82 Average Difference: -0.140 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.482 ppm Count: 85 Average Difference: -0.114 +/- 1.486 ppm DATA CS_STAT_INFO CB RMS: 2.262 ppm Count: 80 Average Difference: -0.492 +/- 2.221 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 81 Average Difference: -0.040 +/- 0.515 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 3.419 0.776 RESID 2 (V): C 175.805 175.805 176.931 -1.126 RESID 2 (V): CA 62.388 62.388 64.192 -1.804 RESID 2 (V): CB 32.777 32.777 31.115 1.662 RESID 3 (T): N 119.229 119.229 110.584 8.645 RESID 3 (T): HA 4.259 4.259 3.873 0.386 RESID 3 (T): C 173.761 173.761 173.588 0.173 RESID 3 (T): CA 61.673 61.673 64.499 -2.826 RESID 3 (T): CB 69.846 69.846 68.147 1.699 RESID 3 (T): H 8.256 8.256 8.471 -0.215 RESID 4 (A): N 126.635 126.635 123.891 2.744 RESID 4 (A): HA 4.154 4.154 4.486 -0.332 RESID 4 (A): C 177.002 177.002 176.771 0.231 RESID 4 (A): CA 52.159 52.159 51.383 0.776 RESID 4 (A): CB 19.512 19.512 20.546 -1.034 RESID 4 (A): H 8.367 8.367 7.695 0.672 RESID 5 (A): N 123.621 123.621 125.074 -1.453 RESID 5 (A): HA 4.267 4.267 4.298 -0.031 RESID 5 (A): C 176.288 176.288 176.609 -0.321 RESID 5 (A): CA 52.894 52.894 52.669 0.225 RESID 5 (A): CB 19.494 19.494 19.568 -0.074 RESID 5 (A): H 8.374 8.374 8.625 -0.251 RESID 6 (L): N 115.731 115.731 119.425 -3.694 RESID 6 (L): HA 4.648 4.648 4.485 0.163 RESID 6 (L): C 175.007 175.007 175.843 -0.836 RESID 6 (L): CA 54.263 54.263 54.348 -0.085 RESID 6 (L): CB 44.224 44.224 42.723 1.501 RESID 6 (L): H 7.478 7.478 7.757 -0.279 RESID 7 (T): N 119.383 119.383 122.317 -2.934 RESID 7 (T): HA 4.906 4.906 5.011 -0.105 RESID 7 (T): C 172.657 172.657 173.610 -0.953 RESID 7 (T): CA 61.586 61.586 61.932 -0.346 RESID 7 (T): CB 70.917 70.917 69.181 1.736 RESID 7 (T): H 8.342 8.342 9.056 -0.714 RESID 8 (I): N 124.711 124.711 126.712 -2.001 RESID 8 (I): HA 4.575 4.575 4.691 -0.116 RESID 8 (I): C 172.650 172.650 174.572 -1.922 RESID 8 (I): CA 59.206 59.206 59.850 -0.644 RESID 8 (I): CB 40.150 40.150 40.797 -0.647 RESID 8 (I): H 9.050 9.050 8.882 0.168 RESID 9 (Y): N 128.517 128.517 127.567 0.950 RESID 9 (Y): HA 5.425 5.425 4.628 0.797 RESID 9 (Y): C 176.445 176.445 175.152 1.293 RESID 9 (Y): CA 57.397 57.397 58.674 -1.277 RESID 9 (Y): CB 39.232 39.232 38.284 0.948 RESID 9 (Y): H 9.094 9.094 9.108 -0.014 RESID 10 (T): N 112.214 112.214 114.073 -1.859 RESID 10 (T): HA 4.778 4.778 4.602 0.176 RESID 10 (T): C 173.410 173.410 173.399 0.011 RESID 10 (T): CA 59.893 59.893 59.953 -0.060 RESID 10 (T): CB 72.063 72.063 71.039 1.024 RESID 10 (T): H 8.824 8.824 8.219 0.605 RESID 11 (T): N 103.866 103.866 113.907 -10.041 RESID 11 (T): HA 4.585 4.585 4.659 -0.074 RESID 11 (T): C 176.335 176.335 174.863 1.472 RESID 11 (T): CA 60.389 60.389 60.586 -0.197 RESID 11 (T): CB 72.584 72.584 72.042 0.542 RESID 11 (T): H 6.667 6.667 8.016 -1.349 RESID 12 (S): N 116.991 116.991 118.535 -1.544 RESID 12 (S): HA 4.134 4.134 4.201 -0.067 RESID 12 (S): C 174.863 174.863 174.690 0.173 RESID 12 (S): CA 61.183 61.183 61.367 -0.184 RESID 12 (S): CB 62.845 62.845 63.224 -0.379 RESID 12 (S): H 9.561 9.561 9.253 0.308 RESID 13 (W): N 117.675 117.675 118.641 -0.966 RESID 13 (W): HA 4.775 4.775 4.879 -0.104 RESID 13 (W): C 175.144 175.144 174.799 0.345 RESID 13 (W): CA 54.555 54.555 55.568 -1.013 RESID 13 (W): CB 28.292 28.292 30.617 -2.325 RESID 13 (W): H 6.996 6.996 7.056 -0.060 RESID 14 (C): N 120.513 120.513 124.097 -3.584 RESID 14 (C): HA 4.498 4.498 4.769 -0.271 RESID 14 (C): CA 53.859 53.859 58.871 -5.012 RESID 14 (C): CB 44.419 44.419 29.189 15.230 RESID 14 (C): H 6.755 6.755 8.609 -1.854 RESID 16 (Y): HA 4.377 4.377 4.440 -0.063 RESID 16 (Y): C 177.495 177.495 177.351 0.144 RESID 16 (Y): CA 60.662 60.662 60.105 0.557 RESID 16 (Y): CB 37.852 37.852 38.713 -0.861 RESID 17 (C): N 114.160 114.160 117.654 -3.494 RESID 17 (C): HA 3.923 3.923 4.021 -0.098 RESID 17 (C): C 174.680 174.680 176.638 -1.958 RESID 17 (C): CA 65.302 65.302 62.342 2.960 RESID 17 (C): CB 33.986 33.986 26.186 7.800 RESID 17 (C): H 8.495 8.495 7.920 0.575 RESID 18 (L): N 119.295 119.295 120.780 -1.485 RESID 18 (L): HA 4.031 4.031 4.038 -0.007 RESID 18 (L): C 179.001 179.001 178.211 0.790 RESID 18 (L): CA 58.234 58.234 57.554 0.680 RESID 18 (L): CB 41.205 41.205 41.615 -0.410 RESID 18 (L): H 7.311 7.311 7.825 -0.514 RESID 19 (R): N 119.771 119.771 119.446 0.325 RESID 19 (R): HA 3.998 3.998 3.938 0.060 RESID 19 (R): C 178.949 178.949 178.399 0.550 RESID 19 (R): CA 59.597 59.597 59.435 0.162 RESID 19 (R): CB 30.006 30.006 29.691 0.315 RESID 19 (R): H 7.469 7.469 7.423 0.046 RESID 20 (L): N 120.802 120.802 119.295 1.507 RESID 20 (L): HA 4.097 4.097 4.132 -0.035 RESID 20 (L): C 177.928 177.928 177.924 0.004 RESID 20 (L): CA 57.757 57.757 57.160 0.597 RESID 20 (L): CB 40.940 40.940 41.803 -0.863 RESID 20 (L): H 8.150 8.150 7.440 0.710 RESID 21 (K): N 117.910 117.910 119.597 -1.687 RESID 21 (K): HA 3.280 3.280 3.568 -0.288 RESID 21 (K): C 178.851 178.851 178.778 0.073 RESID 21 (K): CA 61.353 61.353 60.211 1.142 RESID 21 (K): CB 31.698 31.698 32.203 -0.505 RESID 21 (K): H 7.854 7.854 8.238 -0.384 RESID 22 (T): N 115.451 115.451 114.716 0.735 RESID 22 (T): HA 3.889 3.889 4.154 -0.265 RESID 22 (T): C 176.571 176.571 176.091 0.480 RESID 22 (T): CA 66.849 66.849 66.398 0.451 RESID 22 (T): CB 68.793 68.793 68.462 0.331 RESID 22 (T): H 8.125 8.125 8.139 -0.014 RESID 23 (A): N 125.218 125.218 124.747 0.471 RESID 23 (A): HA 4.274 4.274 4.125 0.149 RESID 23 (A): C 180.948 180.948 179.637 1.311 RESID 23 (A): CA 55.003 55.003 55.010 -0.007 RESID 23 (A): CB 18.842 18.842 18.080 0.762 RESID 23 (A): H 7.892 7.892 7.351 0.541 RESID 24 (L): N 120.007 120.007 118.153 1.854 RESID 24 (L): HA 4.018 4.018 3.941 0.077 RESID 24 (L): C 179.738 179.738 179.398 0.340 RESID 24 (L): CA 58.807 58.807 57.924 0.883 RESID 24 (L): CB 39.814 39.814 41.545 -1.731 RESID 24 (L): H 8.775 8.775 8.306 0.469 RESID 25 (T): N 118.777 118.777 115.665 3.112 RESID 25 (T): HA 4.175 4.175 4.182 -0.007 RESID 25 (T): C 178.539 178.539 176.952 1.587 RESID 25 (T): CA 67.138 67.138 66.698 0.440 RESID 25 (T): CB 68.679 68.679 68.548 0.131 RESID 25 (T): H 8.636 8.636 8.003 0.633 RESID 26 (A): N 126.122 126.122 122.288 3.834 RESID 26 (A): HA 4.188 4.188 4.315 -0.127 RESID 26 (A): C 178.536 178.536 177.946 0.590 RESID 26 (A): CA 55.134 55.134 54.001 1.133 RESID 26 (A): CB 17.887 17.887 18.314 -0.427 RESID 26 (A): H 8.357 8.357 7.716 0.641 RESID 27 (N): N 114.755 114.755 116.280 -1.525 RESID 27 (N): HA 4.697 4.697 4.783 -0.086 RESID 27 (N): C 172.751 172.751 174.912 -2.161 RESID 27 (N): CA 53.712 53.712 52.815 0.897 RESID 27 (N): CB 40.648 40.648 39.143 1.505 RESID 27 (N): H 7.456 7.456 7.548 -0.092 RESID 28 (R): N 115.444 115.444 114.926 0.518 RESID 28 (R): HA 3.934 3.934 3.936 -0.002 RESID 28 (R): C 175.075 175.075 175.106 -0.031 RESID 28 (R): CA 57.091 57.091 57.320 -0.229 RESID 28 (R): CB 26.393 26.393 27.645 -1.252 RESID 28 (R): H 8.183 8.183 7.490 0.693 RESID 29 (I): N 120.976 120.976 120.114 0.862 RESID 29 (I): HA 4.079 4.079 4.314 -0.235 RESID 29 (I): C 175.050 175.050 174.864 0.186 RESID 29 (I): CA 60.664 60.664 60.993 -0.329 RESID 29 (I): CB 38.695 38.695 38.401 0.294 RESID 29 (I): H 8.004 8.004 8.316 -0.312 RESID 30 (A): N 131.099 131.099 131.075 0.024 RESID 30 (A): HA 4.168 4.168 4.442 -0.274 RESID 30 (A): C 176.360 176.360 175.405 0.955 RESID 30 (A): CA 51.819 51.819 51.630 0.189 RESID 30 (A): CB 19.641 19.641 20.391 -0.750 RESID 30 (A): H 8.329 8.329 8.543 -0.214 RESID 31 (Y): N 114.363 114.363 116.297 -1.934 RESID 31 (Y): HA 5.133 5.133 4.868 0.265 RESID 31 (Y): C 173.470 173.470 173.212 0.258 RESID 31 (Y): CA 55.522 55.522 55.608 -0.086 RESID 31 (Y): CB 41.184 41.184 40.447 0.737 RESID 31 (Y): H 7.509 7.509 7.499 0.010 RESID 32 (D): N 120.754 120.754 122.622 -1.868 RESID 32 (D): HA 4.926 4.926 4.870 0.056 RESID 32 (D): C 174.611 174.611 175.295 -0.684 RESID 32 (D): CA 52.875 52.875 52.359 0.516 RESID 32 (D): CB 42.843 42.843 43.292 -0.449 RESID 32 (D): H 8.517 8.517 8.712 -0.195 RESID 33 (E): N 124.650 124.650 123.817 0.833 RESID 33 (E): HA 5.205 5.205 5.223 -0.018 RESID 33 (E): C 175.049 175.049 175.865 -0.816 RESID 33 (E): CA 54.489 54.489 55.116 -0.627 RESID 33 (E): CB 32.425 32.425 31.139 1.286 RESID 33 (E): H 8.836 8.836 8.500 0.336 RESID 34 (V): N 128.112 128.112 120.664 7.448 RESID 34 (V): HA 4.062 4.062 4.115 -0.053 RESID 34 (V): C 173.620 173.620 176.993 -3.373 RESID 34 (V): CA 61.427 61.427 61.355 0.072 RESID 34 (V): CB 34.690 34.690 32.719 1.971 RESID 34 (V): H 8.615 8.615 8.314 0.301 RESID 35 (D): N 127.319 127.319 123.710 3.609 RESID 35 (D): HA 4.937 4.937 4.481 0.456 RESID 35 (D): C 179.260 179.260 177.646 1.614 RESID 35 (D): CA 61.428 61.428 55.549 5.879 RESID 35 (D): CB 41.858 41.858 40.894 0.964 RESID 35 (D): H 8.458 8.458 8.829 -0.371 RESID 36 (I): N 119.537 119.537 115.185 4.352 RESID 36 (I): HA 4.360 4.360 3.962 0.398 RESID 36 (I): C 176.943 176.943 176.728 0.215 RESID 36 (I): CA 63.681 63.681 63.666 0.015 RESID 36 (I): CB 37.637 37.637 37.358 0.279 RESID 36 (I): H 8.833 8.833 8.027 0.806 RESID 37 (E): N 122.074 122.074 116.956 5.118 RESID 37 (E): HA 4.131 4.131 4.057 0.074 RESID 37 (E): C 177.224 177.224 176.873 0.351 RESID 37 (E): CA 58.503 58.503 58.370 0.133 RESID 37 (E): CB 29.312 29.312 29.642 -0.330 RESID 37 (E): H 8.815 8.815 8.035 0.780 RESID 38 (H): N 114.611 114.611 118.641 -4.030 RESID 38 (H): HA 4.846 4.846 4.703 0.143 RESID 38 (H): C 174.168 174.168 174.565 -0.397 RESID 38 (H): CA 55.189 55.189 56.491 -1.302 RESID 38 (H): CB 30.936 30.936 32.021 -1.085 RESID 38 (H): H 7.661 7.661 8.385 -0.724 RESID 39 (N): N 117.944 117.944 118.954 -1.010 RESID 39 (N): HA 4.900 4.900 4.676 0.224 RESID 39 (N): C 173.626 173.626 175.907 -2.281 RESID 39 (N): CA 52.634 52.634 51.790 0.844 RESID 39 (N): CB 39.436 39.436 38.835 0.601 RESID 39 (N): H 7.095 7.095 8.037 -0.942 RESID 40 (R): N 126.603 126.603 127.061 -0.458 RESID 40 (R): HA 4.142 4.142 4.155 -0.013 RESID 40 (R): C 178.292 178.292 177.184 1.108 RESID 40 (R): CA 59.371 59.371 58.972 0.399 RESID 40 (R): CB 29.919 29.919 29.707 0.212 RESID 40 (R): H 8.750 8.750 8.668 0.082 RESID 41 (A): N 122.148 122.148 123.654 -1.506 RESID 41 (A): HA 4.202 4.202 4.186 0.016 RESID 41 (A): C 181.236 181.236 179.535 1.701 RESID 41 (A): CA 55.076 55.076 54.906 0.170 RESID 41 (A): CB 17.795 17.795 18.069 -0.274 RESID 41 (A): H 8.460 8.460 7.993 0.467 RESID 42 (A): N 122.394 122.394 120.191 2.203 RESID 42 (A): HA 4.224 4.224 4.197 0.027 RESID 42 (A): C 178.949 178.949 179.281 -0.332 RESID 42 (A): CA 54.423 54.423 54.397 0.026 RESID 42 (A): CB 19.786 19.786 18.360 1.426 RESID 42 (A): H 7.973 7.973 8.365 -0.392 RESID 43 (A): N 120.965 120.965 121.850 -0.885 RESID 43 (A): HA 3.788 3.788 4.054 -0.266 RESID 43 (A): C 179.994 179.994 179.497 0.497 RESID 43 (A): CA 56.189 56.189 55.037 1.152 RESID 43 (A): CB 18.033 18.033 18.172 -0.139 RESID 43 (A): H 8.170 8.170 7.593 0.577 RESID 44 (E): N 117.052 117.052 119.312 -2.260 RESID 44 (E): HA 3.953 3.953 4.050 -0.097 RESID 44 (E): C 179.698 179.698 179.273 0.425 RESID 44 (E): CA 58.934 58.934 58.943 -0.009 RESID 44 (E): CB 29.126 29.126 29.690 -0.564 RESID 44 (E): H 8.240 8.240 8.200 0.040 RESID 45 (F): N 122.282 122.282 120.404 1.878 RESID 45 (F): HA 4.232 4.232 4.246 -0.014 RESID 45 (F): C 177.994 177.994 177.481 0.513 RESID 45 (F): CA 61.170 61.170 60.961 0.209 RESID 45 (F): CB 38.225 38.225 39.319 -1.094 RESID 45 (F): H 8.068 8.068 7.786 0.282 RESID 46 (V): N 120.442 120.442 118.659 1.783 RESID 46 (V): HA 2.908 2.908 3.348 -0.440 RESID 46 (V): C 178.852 178.852 177.744 1.108 RESID 46 (V): CA 67.186 67.186 65.963 1.223 RESID 46 (V): CB 31.143 31.143 30.228 0.915 RESID 46 (V): H 8.363 8.363 7.812 0.551 RESID 47 (G): N 105.864 105.864 105.347 0.517 RESID 47 (G): C 176.759 176.759 175.185 1.574 RESID 47 (G): CA 46.690 46.690 46.679 0.011 RESID 47 (G): H 8.187 8.187 7.619 0.568 RESID 48 (S): N 118.796 118.796 115.023 3.773 RESID 48 (S): HA 4.201 4.201 4.311 -0.110 RESID 48 (S): C 176.571 176.571 175.496 1.075 RESID 48 (S): CA 61.440 61.440 59.538 1.903 RESID 48 (S): CB 62.661 62.661 63.206 -0.546 RESID 48 (S): H 8.045 8.045 7.514 0.531 RESID 49 (V): N 114.967 114.967 114.798 0.169 RESID 49 (V): HA 4.356 4.356 4.059 0.297 RESID 49 (V): C 175.807 175.807 175.380 0.427 RESID 49 (V): CA 62.064 62.064 62.247 -0.183 RESID 49 (V): CB 31.110 31.110 32.661 -1.551 RESID 49 (V): H 7.040 7.040 7.274 -0.234 RESID 50 (N): N 119.765 119.765 118.044 1.721 RESID 50 (N): HA 5.134 5.134 4.843 0.291 RESID 50 (N): C 176.473 176.473 173.253 3.220 RESID 50 (N): CA 53.454 53.454 52.827 0.627 RESID 50 (N): CB 40.815 40.815 41.192 -0.377 RESID 50 (N): H 7.364 7.364 7.787 -0.423 RESID 51 (G): N 110.407 110.407 106.198 4.209 RESID 51 (G): C 174.967 174.967 175.151 -0.184 RESID 51 (G): CA 47.543 47.543 44.440 3.103 RESID 51 (G): H 8.546 8.546 8.353 0.193 RESID 52 (G): N 106.482 106.482 110.537 -4.055 RESID 52 (G): C 174.134 174.134 174.657 -0.523 RESID 52 (G): CA 44.424 44.424 45.542 -1.118 RESID 52 (G): H 8.810 8.810 8.447 0.363 RESID 53 (N): N 119.129 119.129 123.670 -4.541 RESID 53 (N): HA 4.738 4.738 4.859 -0.121 RESID 53 (N): C 174.828 174.828 174.124 0.704 RESID 53 (N): CA 52.654 52.654 52.307 0.347 RESID 53 (N): CB 40.237 40.237 39.434 0.802 RESID 53 (N): H 7.330 7.330 8.250 -0.920 RESID 54 (R): N 125.094 125.094 126.510 -1.416 RESID 54 (R): HA 4.134 4.134 4.523 -0.389 RESID 54 (R): C 174.863 174.863 176.111 -1.248 RESID 54 (R): CA 55.132 55.132 56.305 -1.173 RESID 54 (R): CB 27.409 27.409 30.170 -2.761 RESID 54 (R): H 8.826 8.826 8.701 0.125 RESID 55 (T): N 117.920 117.920 124.535 -6.615 RESID 55 (T): HA 4.020 4.020 4.312 -0.292 RESID 55 (T): C 172.459 172.459 175.062 -2.603 RESID 55 (T): CA 63.451 63.451 63.283 0.168 RESID 55 (T): CB 69.158 69.158 68.901 0.257 RESID 55 (T): H 6.994 6.994 9.080 -2.086 RESID 56 (V): N 117.300 117.300 127.579 -10.279 RESID 56 (V): HA 4.735 4.735 4.064 0.671 RESID 56 (V): CA 56.872 56.872 66.085 -9.213 RESID 56 (V): CB 34.378 34.378 29.641 4.737 RESID 56 (V): H 8.172 8.172 8.690 -0.518 RESID 57 (P): HA 5.350 5.350 4.885 0.465 RESID 57 (P): C 176.879 176.879 176.140 0.739 RESID 57 (P): CA 62.246 62.246 62.108 0.138 RESID 57 (P): CB 34.293 34.293 29.730 4.563 RESID 58 (T): N 120.440 120.440 117.004 3.436 RESID 58 (T): HA 5.042 5.042 4.655 0.387 RESID 58 (T): C 172.321 172.321 173.371 -1.050 RESID 58 (T): CA 63.449 63.449 63.654 -0.205 RESID 58 (T): CB 71.892 71.892 70.491 1.401 RESID 58 (T): H 7.948 7.948 8.372 -0.424 RESID 59 (V): N 126.444 126.444 126.279 0.165 RESID 59 (V): HA 5.095 5.095 4.963 0.132 RESID 59 (V): C 173.176 173.176 173.190 -0.014 RESID 59 (V): CA 60.133 60.133 59.593 0.540 RESID 59 (V): CB 34.117 34.117 35.563 -1.446 RESID 59 (V): H 9.428 9.428 8.891 0.537 RESID 60 (K): N 126.183 126.183 128.520 -2.337 RESID 60 (K): HA 5.379 5.379 5.292 0.087 RESID 60 (K): C 175.404 175.404 174.992 0.412 RESID 60 (K): CA 54.611 54.611 54.438 0.173 RESID 60 (K): CB 37.601 37.601 35.506 2.095 RESID 60 (K): H 9.214 9.214 8.969 0.245 RESID 61 (F): N 126.709 126.709 123.572 3.137 RESID 61 (F): HA 4.736 4.736 5.392 -0.656 RESID 61 (F): C 178.102 178.102 177.190 0.912 RESID 61 (F): CA 58.048 58.048 56.513 1.535 RESID 61 (F): CB 41.221 41.221 41.561 -0.340 RESID 61 (F): H 9.069 9.069 9.475 -0.406 RESID 62 (A): N 123.358 123.358 125.620 -2.262 RESID 62 (A): HA 4.134 4.134 4.089 0.045 RESID 62 (A): C 177.754 177.754 177.503 0.251 RESID 62 (A): CA 54.940 54.940 54.559 0.381 RESID 62 (A): CB 19.243 19.243 18.444 0.799 RESID 62 (A): H 9.728 9.728 8.704 1.024 RESID 63 (D): N 113.412 113.412 115.825 -2.413 RESID 63 (D): HA 4.586 4.586 4.591 -0.005 RESID 63 (D): C 177.032 177.032 177.559 -0.527 RESID 63 (D): CA 53.141 53.141 53.804 -0.663 RESID 63 (D): CB 40.040 40.040 40.669 -0.629 RESID 63 (D): H 7.675 7.675 8.053 -0.378 RESID 64 (G): N 109.285 109.285 108.592 0.693 RESID 64 (G): C 173.680 173.680 174.240 -0.560 RESID 64 (G): CA 45.328 45.328 44.754 0.574 RESID 64 (G): H 8.361 8.361 8.077 0.284 RESID 65 (S): N 117.733 117.733 119.194 -1.461 RESID 65 (S): HA 4.567 4.567 4.672 -0.105 RESID 65 (S): C 173.595 173.595 173.726 -0.131 RESID 65 (S): CA 58.964 58.964 58.997 -0.033 RESID 65 (S): CB 64.637 64.637 64.063 0.574 RESID 65 (S): H 8.287 8.287 8.515 -0.228 RESID 66 (T): N 106.725 106.725 117.227 -10.502 RESID 66 (T): HA 6.250 6.250 5.414 0.836 RESID 66 (T): C 175.730 175.730 174.073 1.657 RESID 66 (T): CA 59.494 59.494 60.467 -0.973 RESID 66 (T): CB 73.049 73.049 70.811 2.238 RESID 66 (T): H 8.221 8.221 8.546 -0.325 RESID 67 (L): N 117.517 117.517 127.767 -10.250 RESID 67 (L): HA 4.868 4.868 4.779 0.089 RESID 67 (L): C 176.030 176.030 175.573 0.457 RESID 67 (L): CA 54.768 54.768 54.616 0.152 RESID 67 (L): CB 47.406 47.406 45.105 2.301 RESID 67 (L): H 8.763 8.763 9.407 -0.644 RESID 68 (T): N 120.988 120.988 121.004 -0.016 RESID 68 (T): HA 4.616 4.616 4.568 0.048 RESID 68 (T): C 173.201 173.201 173.982 -0.781 RESID 68 (T): CA 62.802 62.802 62.023 0.778 RESID 68 (T): CB 69.226 69.226 69.028 0.198 RESID 68 (T): H 9.226 9.226 8.648 0.578 RESID 69 (N): N 122.679 122.679 121.321 1.358 RESID 69 (N): HA 4.290 4.290 4.570 -0.280 RESID 69 (N): CA 54.466 54.466 53.484 0.982 RESID 69 (N): CB 38.731 38.731 37.507 1.224 RESID 69 (N): H 9.097 9.097 8.745 0.352 RESID 70 (P): HA 4.869 4.869 4.652 0.217 RESID 70 (P): C 177.239 177.239 175.993 1.246 RESID 70 (P): CA 63.057 63.057 62.415 0.642 RESID 70 (P): CB 32.153 32.153 32.847 -0.694 RESID 71 (S): N 115.373 115.373 113.238 2.135 RESID 71 (S): HA 4.620 4.620 4.557 0.063 RESID 71 (S): C 175.966 175.966 176.135 -0.169 RESID 71 (S): CA 56.624 56.624 56.385 0.239 RESID 71 (S): CB 65.562 65.562 64.775 0.787 RESID 71 (S): H 8.932 8.932 8.231 0.701 RESID 72 (A): N 124.008 124.008 126.633 -2.625 RESID 72 (A): HA 3.763 3.763 4.135 -0.372 RESID 72 (A): C 179.550 179.550 179.479 0.071 RESID 72 (A): CA 55.970 55.970 54.855 1.115 RESID 72 (A): CB 17.873 17.873 18.683 -0.810 RESID 72 (A): H 9.235 9.235 8.883 0.352 RESID 73 (D): N 116.584 116.584 118.618 -2.034 RESID 73 (D): HA 4.330 4.330 4.292 0.038 RESID 73 (D): C 179.219 179.219 178.618 0.601 RESID 73 (D): CA 57.583 57.583 57.985 -0.402 RESID 73 (D): CB 40.300 40.300 40.455 -0.155 RESID 73 (D): H 8.277 8.277 7.843 0.434 RESID 74 (E): N 122.057 122.057 119.902 2.155 RESID 74 (E): HA 4.015 4.015 4.122 -0.107 RESID 74 (E): C 180.045 180.045 179.263 0.782 RESID 74 (E): CA 59.199 59.199 58.817 0.382 RESID 74 (E): CB 30.074 30.074 29.340 0.734 RESID 74 (E): H 7.925 7.925 7.647 0.278 RESID 75 (V): N 120.141 120.141 120.702 -0.561 RESID 75 (V): HA 3.681 3.681 3.767 -0.086 RESID 75 (V): C 177.008 177.008 177.828 -0.820 RESID 75 (V): CA 67.172 67.172 66.932 0.240 RESID 75 (V): CB 31.237 31.237 31.613 -0.376 RESID 75 (V): H 7.885 7.885 7.890 -0.005 RESID 76 (K): N 118.715 118.715 120.106 -1.391 RESID 76 (K): HA 3.827 3.827 3.901 -0.074 RESID 76 (K): C 178.105 178.105 178.694 -0.589 RESID 76 (K): CA 60.397 60.397 59.997 0.400 RESID 76 (K): CB 32.405 32.405 32.373 0.032 RESID 76 (K): H 8.298 8.298 8.458 -0.160 RESID 77 (A): N 118.993 118.993 121.045 -2.052 RESID 77 (A): HA 4.031 4.031 4.067 -0.036 RESID 77 (A): C 180.450 180.450 179.665 0.785 RESID 77 (A): CA 54.820 54.820 55.023 -0.203 RESID 77 (A): CB 18.200 18.200 18.198 0.002 RESID 77 (A): H 7.985 7.985 8.236 -0.251 RESID 78 (K): N 119.952 119.952 119.442 0.510 RESID 78 (K): HA 3.975 3.975 3.872 0.103 RESID 78 (K): C 177.949 177.949 178.399 -0.450 RESID 78 (K): CA 58.079 58.079 58.464 -0.385 RESID 78 (K): CB 31.342 31.342 31.675 -0.333 RESID 78 (K): H 7.480 7.480 7.898 -0.418 RESID 79 (L): N 118.729 118.729 120.388 -1.659 RESID 79 (L): HA 4.036 4.036 4.086 -0.050 RESID 79 (L): C 180.234 180.234 178.592 1.642 RESID 79 (L): CA 58.096 58.096 58.102 -0.006 RESID 79 (L): CB 41.776 41.776 41.731 0.045 RESID 79 (L): H 8.075 8.075 8.199 -0.124 RESID 80 (V): N 118.567 118.567 114.470 4.097 RESID 80 (V): HA 3.733 3.733 3.765 -0.032 RESID 80 (V): C 178.390 178.390 177.873 0.517 RESID 80 (V): CA 65.895 65.895 65.882 0.013 RESID 80 (V): CB 31.961 31.961 30.755 1.206 RESID 80 (V): H 7.867 7.867 8.110 -0.243 RESID 81 (K): N 121.106 121.106 119.571 1.535 RESID 81 (K): HA 4.092 4.092 4.098 -0.006 RESID 81 (K): C 179.434 179.434 178.754 0.680 RESID 81 (K): CA 58.943 58.943 58.909 0.034 RESID 81 (K): CB 32.497 32.497 32.434 0.063 RESID 81 (K): H 7.565 7.565 7.359 0.206 RESID 82 (I): N 117.365 117.365 115.254 2.111 RESID 82 (I): HA 3.953 3.953 4.105 -0.152 RESID 82 (I): C 177.482 177.482 177.245 0.237 RESID 82 (I): CA 63.598 63.598 62.737 0.861 RESID 82 (I): CB 38.372 38.372 37.488 0.884 RESID 82 (I): H 8.124 8.124 7.941 0.183 RESID 83 (A): N 123.334 123.334 121.066 2.268 RESID 83 (A): HA 4.279 4.279 4.476 -0.197 RESID 83 (A): C 179.104 179.104 179.119 -0.015 RESID 83 (A): CA 53.851 53.851 52.998 0.853 RESID 83 (A): CB 18.769 18.769 19.922 -1.153 RESID 83 (A): H 7.867 7.867 8.251 -0.384 RESID 84 (G): N 105.962 105.962 107.512 -1.550 RESID 84 (G): C 174.779 174.779 173.798 0.981 RESID 84 (G): CA 45.847 45.847 46.474 -0.627 RESID 84 (G): H 8.019 8.019 8.219 -0.200 RESID 85 (L): N 120.702 120.702 121.022 -0.320 RESID 85 (L): HA 4.275 4.275 5.156 -0.881 RESID 85 (L): C 177.609 177.609 177.309 0.300 RESID 85 (L): CA 55.511 55.511 53.169 2.341 RESID 85 (L): CB 42.449 42.449 44.114 -1.665 RESID 85 (L): H 7.727 7.727 7.709 0.018 RESID 86 (E): N 120.386 120.386 118.629 1.757 RESID 86 (E): HA 4.154 4.154 3.885 0.269 RESID 86 (E): C 176.359 176.359 177.272 -0.913 RESID 86 (E): CA 56.941 56.941 58.819 -1.878 RESID 86 (E): CB 30.180 30.180 28.368 1.812 RESID 86 (E): H 8.238 8.238 8.742 -0.504 RESID 87 (H): N 119.393 119.393 119.129 0.264 RESID 87 (H): HA 4.590 4.590 4.605 -0.015 RESID 87 (H): C 174.000 174.000 175.213 -1.213 RESID 87 (H): CA 56.146 56.146 57.072 -0.926 RESID 87 (H): CB 30.335 30.335 30.861 -0.527 RESID 87 (H): H 8.177 8.177 8.198 -0.021 N HA C CA CB H RESID 3 (T): 8.645 0.386 0.173 -2.826 1.699 -0.215 RESID 4 (A): 2.744 -0.332 0.231 0.776 -1.034 0.672 RESID 5 (A): -1.453 -0.031 -0.321 0.225 -0.074 -0.251 RESID 6 (L): -3.694 0.163 -0.836 -0.085 1.501 -0.279 RESID 7 (T): -2.934 -0.105 -0.953 -0.346 1.736 -0.714 RESID 8 (I): -2.001 -0.116 -1.922 -0.644 -0.647 0.168 RESID 9 (Y): 0.950 0.797 1.293 -1.277 0.948 -0.014 RESID 10 (T): -1.859 0.176 0.011 -0.060 1.024 0.605 RESID 11 (T): -10.041 -0.074 1.472 -0.197 0.542 -1.349 RESID 12 (S): -1.544 -0.067 0.173 -0.184 -0.379 0.308 RESID 13 (W): -0.966 -0.104 0.345 -1.013 -2.325 -0.060 RESID 14 (C): -3.584 -0.271 ----- -5.012 15.230 -1.854 RESID 16 (Y): ----- -0.063 0.144 0.557 -0.861 ----- RESID 17 (C): -3.494 -0.098 -1.958 2.960 7.800 0.575 RESID 18 (L): -1.485 -0.007 0.790 0.680 -0.410 -0.514 RESID 19 (R): 0.325 0.060 0.550 0.162 0.315 0.046 RESID 20 (L): 1.507 -0.035 0.004 0.597 -0.863 0.710 RESID 21 (K): -1.687 -0.288 0.073 1.142 -0.505 -0.384 RESID 22 (T): 0.735 -0.265 0.480 0.451 0.331 -0.014 RESID 23 (A): 0.471 0.149 1.311 -0.007 0.762 0.541 RESID 24 (L): 1.854 0.077 0.340 0.883 -1.731 0.469 RESID 25 (T): 3.112 -0.007 1.587 0.440 0.131 0.633 RESID 26 (A): 3.834 -0.127 0.590 1.133 -0.427 0.641 RESID 27 (N): -1.525 -0.086 -2.161 0.897 1.505 -0.092 RESID 28 (R): 0.518 -0.002 -0.031 -0.229 -1.252 0.693 RESID 29 (I): 0.862 -0.235 0.186 -0.329 0.294 -0.312 RESID 30 (A): 0.024 -0.274 0.955 0.189 -0.750 -0.214 RESID 31 (Y): -1.934 0.265 0.258 -0.086 0.737 0.010 RESID 32 (D): -1.868 0.056 -0.684 0.516 -0.449 -0.195 RESID 33 (E): 0.833 -0.018 -0.816 -0.627 1.286 0.336 RESID 34 (V): 7.448 -0.053 -3.373 0.072 1.971 0.301 RESID 35 (D): 3.609 0.456 1.614 5.879 0.964 -0.371 RESID 36 (I): 4.352 0.398 0.215 0.015 0.279 0.806 RESID 37 (E): 5.118 0.074 0.351 0.133 -0.330 0.780 RESID 38 (H): -4.030 0.143 -0.397 -1.302 -1.085 -0.724 RESID 39 (N): -1.010 0.224 -2.281 0.844 0.601 -0.942 RESID 40 (R): -0.458 -0.013 1.108 0.399 0.212 0.082 RESID 41 (A): -1.506 0.016 1.701 0.170 -0.274 0.467 RESID 42 (A): 2.203 0.027 -0.332 0.026 1.426 -0.392 RESID 43 (A): -0.885 -0.266 0.497 1.152 -0.139 0.577 RESID 44 (E): -2.260 -0.097 0.425 -0.009 -0.564 0.040 RESID 45 (F): 1.878 -0.014 0.513 0.209 -1.094 0.282 RESID 46 (V): 1.783 -0.440 1.108 1.223 0.915 0.551 RESID 47 (G): 0.517 ----- 1.574 0.011 ----- 0.568 RESID 48 (S): 3.773 -0.110 1.075 1.903 -0.546 0.531 RESID 49 (V): 0.169 0.297 0.427 -0.183 -1.551 -0.234 RESID 50 (N): 1.721 0.291 3.220 0.627 -0.377 -0.423 RESID 51 (G): 4.209 ----- -0.184 3.103 ----- 0.193 RESID 52 (G): -4.055 ----- -0.523 -1.118 ----- 0.363 RESID 53 (N): -4.541 -0.121 0.704 0.347 0.802 -0.920 RESID 54 (R): -1.416 -0.389 -1.248 -1.173 -2.761 0.125 RESID 55 (T): -6.615 -0.292 -2.603 0.168 0.257 -2.086 RESID 56 (V): -10.279 0.671 ----- -9.213 4.737 -0.518 RESID 57 (P): ----- 0.465 0.739 0.138 4.563 ----- RESID 58 (T): 3.436 0.387 -1.050 -0.205 1.401 -0.424 RESID 59 (V): 0.165 0.132 -0.014 0.540 -1.446 0.537 RESID 60 (K): -2.337 0.087 0.412 0.173 2.095 0.245 RESID 61 (F): 3.137 -0.656 0.912 1.535 -0.340 -0.406 RESID 62 (A): -2.262 0.045 0.251 0.381 0.799 1.024 RESID 63 (D): -2.413 -0.005 -0.527 -0.663 -0.629 -0.378 RESID 64 (G): 0.693 ----- -0.560 0.574 ----- 0.284 RESID 65 (S): -1.461 -0.105 -0.131 -0.033 0.574 -0.228 RESID 66 (T): -10.502 0.836 1.657 -0.973 2.238 -0.325 RESID 67 (L): -10.250 0.089 0.457 0.152 2.301 -0.644 RESID 68 (T): -0.016 0.048 -0.781 0.778 0.198 0.578 RESID 69 (N): 1.358 -0.280 ----- 0.982 1.224 0.352 RESID 70 (P): ----- 0.217 1.246 0.642 -0.694 ----- RESID 71 (S): 2.135 0.063 -0.169 0.239 0.787 0.701 RESID 72 (A): -2.625 -0.372 0.071 1.115 -0.810 0.352 RESID 73 (D): -2.034 0.038 0.601 -0.402 -0.155 0.434 RESID 74 (E): 2.155 -0.107 0.782 0.382 0.734 0.278 RESID 75 (V): -0.561 -0.086 -0.820 0.240 -0.376 -0.005 RESID 76 (K): -1.391 -0.074 -0.589 0.400 0.032 -0.160 RESID 77 (A): -2.052 -0.036 0.785 -0.203 0.002 -0.251 RESID 78 (K): 0.510 0.103 -0.450 -0.385 -0.333 -0.418 RESID 79 (L): -1.659 -0.050 1.642 -0.006 0.045 -0.124 RESID 80 (V): 4.097 -0.032 0.517 0.013 1.206 -0.243 RESID 81 (K): 1.535 -0.006 0.680 0.034 0.063 0.206 RESID 82 (I): 2.111 -0.152 0.237 0.861 0.884 0.183 RESID 83 (A): 2.268 -0.197 -0.015 0.853 -1.153 -0.384 RESID 84 (G): -1.550 ----- 0.981 -0.627 ----- -0.200 RESID 85 (L): -0.320 -0.881 0.300 2.341 -1.665 0.018 RESID 86 (E): 1.757 0.269 -0.913 -1.878 1.812 -0.504 RESID 87 (H): 0.264 -0.015 -1.213 -0.926 -0.527 -0.021 DATA CS_STAT_INFO N RMS: 3.492 ppm Count: 81 Average Difference: 0.367 +/- 3.495 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 90 Average Difference: -0.026 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 82 Average Difference: -0.107 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 1.599 ppm Count: 85 Average Difference: -0.073 +/- 1.607 ppm DATA CS_STAT_INFO CB RMS: 2.306 ppm Count: 80 Average Difference: -0.526 +/- 2.260 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 81 Average Difference: 0.006 +/- 0.564 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.126 0.069 RESID 2 (V): C 175.805 175.805 177.268 -1.463 RESID 2 (V): CA 62.388 62.388 63.947 -1.559 RESID 2 (V): CB 32.777 32.777 33.075 -0.298 RESID 3 (T): N 119.229 119.229 114.393 4.836 RESID 3 (T): HA 4.259 4.259 4.083 0.176 RESID 3 (T): C 173.761 173.761 174.650 -0.889 RESID 3 (T): CA 61.673 61.673 64.129 -2.455 RESID 3 (T): CB 69.846 69.846 68.867 0.979 RESID 3 (T): H 8.256 8.256 7.765 0.491 RESID 4 (A): N 126.635 126.635 122.449 4.186 RESID 4 (A): HA 4.154 4.154 4.538 -0.384 RESID 4 (A): C 177.002 177.002 176.390 0.612 RESID 4 (A): CA 52.159 52.159 50.445 1.714 RESID 4 (A): CB 19.512 19.512 20.968 -1.456 RESID 4 (A): H 8.367 8.367 8.035 0.332 RESID 5 (A): N 123.621 123.621 123.772 -0.151 RESID 5 (A): HA 4.267 4.267 4.178 0.089 RESID 5 (A): C 176.288 176.288 177.268 -0.980 RESID 5 (A): CA 52.894 52.894 53.687 -0.793 RESID 5 (A): CB 19.494 19.494 19.180 0.314 RESID 5 (A): H 8.374 8.374 8.473 -0.099 RESID 6 (L): N 115.731 115.731 117.559 -1.828 RESID 6 (L): HA 4.648 4.648 4.465 0.183 RESID 6 (L): C 175.007 175.007 175.248 -0.241 RESID 6 (L): CA 54.263 54.263 54.015 0.248 RESID 6 (L): CB 44.224 44.224 45.633 -1.409 RESID 6 (L): H 7.478 7.478 7.291 0.187 RESID 7 (T): N 119.383 119.383 121.462 -2.079 RESID 7 (T): HA 4.906 4.906 4.890 0.016 RESID 7 (T): C 172.657 172.657 173.028 -0.371 RESID 7 (T): CA 61.586 61.586 62.031 -0.445 RESID 7 (T): CB 70.917 70.917 69.574 1.343 RESID 7 (T): H 8.342 8.342 7.967 0.375 RESID 8 (I): N 124.711 124.711 126.884 -2.173 RESID 8 (I): HA 4.575 4.575 4.498 0.077 RESID 8 (I): C 172.650 172.650 174.040 -1.390 RESID 8 (I): CA 59.206 59.206 59.925 -0.719 RESID 8 (I): CB 40.150 40.150 41.259 -1.109 RESID 8 (I): H 9.050 9.050 9.176 -0.126 RESID 9 (Y): N 128.517 128.517 127.758 0.759 RESID 9 (Y): HA 5.425 5.425 4.752 0.673 RESID 9 (Y): C 176.445 176.445 174.673 1.772 RESID 9 (Y): CA 57.397 57.397 58.233 -0.836 RESID 9 (Y): CB 39.232 39.232 39.274 -0.042 RESID 9 (Y): H 9.094 9.094 9.187 -0.093 RESID 10 (T): N 112.214 112.214 112.518 -0.304 RESID 10 (T): HA 4.778 4.778 4.504 0.274 RESID 10 (T): C 173.410 173.410 172.538 0.872 RESID 10 (T): CA 59.893 59.893 60.344 -0.451 RESID 10 (T): CB 72.063 72.063 71.504 0.559 RESID 10 (T): H 8.824 8.824 8.431 0.393 RESID 11 (T): N 103.866 103.866 115.184 -11.318 RESID 11 (T): HA 4.585 4.585 4.583 0.002 RESID 11 (T): C 176.335 176.335 175.118 1.217 RESID 11 (T): CA 60.389 60.389 60.412 -0.023 RESID 11 (T): CB 72.584 72.584 71.518 1.066 RESID 11 (T): H 6.667 6.667 7.807 -1.140 RESID 12 (S): N 116.991 116.991 118.648 -1.657 RESID 12 (S): HA 4.134 4.134 4.347 -0.213 RESID 12 (S): C 174.863 174.863 175.244 -0.381 RESID 12 (S): CA 61.183 61.183 60.438 0.745 RESID 12 (S): CB 62.845 62.845 63.575 -0.730 RESID 12 (S): H 9.561 9.561 9.785 -0.224 RESID 13 (W): N 117.675 117.675 124.505 -6.830 RESID 13 (W): HA 4.775 4.775 4.685 0.090 RESID 13 (W): C 175.144 175.144 174.346 0.798 RESID 13 (W): CA 54.555 54.555 57.030 -2.475 RESID 13 (W): CB 28.292 28.292 28.180 0.112 RESID 13 (W): H 6.996 6.996 7.441 -0.445 RESID 14 (C): N 120.513 120.513 124.985 -4.472 RESID 14 (C): HA 4.498 4.498 4.654 -0.156 RESID 14 (C): CA 53.859 53.859 59.053 -5.194 RESID 14 (C): CB 44.419 44.419 31.076 13.343 RESID 14 (C): H 6.755 6.755 8.013 -1.258 RESID 16 (Y): HA 4.377 4.377 4.372 0.005 RESID 16 (Y): C 177.495 177.495 177.675 -0.180 RESID 16 (Y): CA 60.662 60.662 58.577 2.086 RESID 16 (Y): CB 37.852 37.852 36.252 1.600 RESID 17 (C): N 114.160 114.160 117.843 -3.683 RESID 17 (C): HA 3.923 3.923 3.935 -0.012 RESID 17 (C): C 174.680 174.680 176.843 -2.163 RESID 17 (C): CA 65.302 65.302 62.508 2.794 RESID 17 (C): CB 33.986 33.986 26.044 7.942 RESID 17 (C): H 8.495 8.495 8.116 0.379 RESID 18 (L): N 119.295 119.295 121.059 -1.764 RESID 18 (L): HA 4.031 4.031 3.823 0.208 RESID 18 (L): C 179.001 179.001 179.210 -0.209 RESID 18 (L): CA 58.234 58.234 58.061 0.173 RESID 18 (L): CB 41.205 41.205 41.180 0.025 RESID 18 (L): H 7.311 7.311 7.642 -0.331 RESID 19 (R): N 119.771 119.771 118.629 1.142 RESID 19 (R): HA 3.998 3.998 3.990 0.008 RESID 19 (R): C 178.949 178.949 179.194 -0.245 RESID 19 (R): CA 59.597 59.597 59.462 0.135 RESID 19 (R): CB 30.006 30.006 29.986 0.020 RESID 19 (R): H 7.469 7.469 7.868 -0.399 RESID 20 (L): N 120.802 120.802 120.536 0.266 RESID 20 (L): HA 4.097 4.097 4.149 -0.052 RESID 20 (L): C 177.928 177.928 177.643 0.285 RESID 20 (L): CA 57.757 57.757 57.532 0.225 RESID 20 (L): CB 40.940 40.940 41.873 -0.933 RESID 20 (L): H 8.150 8.150 7.599 0.551 RESID 21 (K): N 117.910 117.910 119.471 -1.561 RESID 21 (K): HA 3.280 3.280 3.650 -0.370 RESID 21 (K): C 178.851 178.851 178.825 0.026 RESID 21 (K): CA 61.353 61.353 60.058 1.295 RESID 21 (K): CB 31.698 31.698 32.245 -0.547 RESID 21 (K): H 7.854 7.854 8.465 -0.611 RESID 22 (T): N 115.451 115.451 114.000 1.451 RESID 22 (T): HA 3.889 3.889 4.143 -0.254 RESID 22 (T): C 176.571 176.571 175.850 0.721 RESID 22 (T): CA 66.849 66.849 65.651 1.198 RESID 22 (T): CB 68.793 68.793 68.622 0.171 RESID 22 (T): H 8.125 8.125 8.348 -0.223 RESID 23 (A): N 125.218 125.218 124.419 0.799 RESID 23 (A): HA 4.274 4.274 4.131 0.143 RESID 23 (A): C 180.948 180.948 179.545 1.403 RESID 23 (A): CA 55.003 55.003 55.133 -0.131 RESID 23 (A): CB 18.842 18.842 18.054 0.788 RESID 23 (A): H 7.892 7.892 7.410 0.482 RESID 24 (L): N 120.007 120.007 117.984 2.023 RESID 24 (L): HA 4.018 4.018 3.944 0.074 RESID 24 (L): C 179.738 179.738 179.361 0.377 RESID 24 (L): CA 58.807 58.807 57.899 0.908 RESID 24 (L): CB 39.814 39.814 41.499 -1.685 RESID 24 (L): H 8.775 8.775 8.681 0.094 RESID 25 (T): N 118.777 118.777 115.125 3.652 RESID 25 (T): HA 4.175 4.175 4.232 -0.057 RESID 25 (T): C 178.539 178.539 176.980 1.559 RESID 25 (T): CA 67.138 67.138 66.433 0.705 RESID 25 (T): CB 68.679 68.679 68.581 0.098 RESID 25 (T): H 8.636 8.636 8.011 0.625 RESID 26 (A): N 126.122 126.122 124.487 1.635 RESID 26 (A): HA 4.188 4.188 4.276 -0.088 RESID 26 (A): C 178.536 178.536 178.825 -0.289 RESID 26 (A): CA 55.134 55.134 54.327 0.807 RESID 26 (A): CB 17.887 17.887 18.677 -0.790 RESID 26 (A): H 8.357 8.357 7.903 0.454 RESID 27 (N): N 114.755 114.755 116.132 -1.377 RESID 27 (N): HA 4.697 4.697 4.824 -0.127 RESID 27 (N): C 172.751 172.751 174.362 -1.611 RESID 27 (N): CA 53.712 53.712 52.410 1.302 RESID 27 (N): CB 40.648 40.648 38.539 2.109 RESID 27 (N): H 7.456 7.456 8.221 -0.765 RESID 28 (R): N 115.444 115.444 118.471 -3.027 RESID 28 (R): HA 3.934 3.934 3.932 0.002 RESID 28 (R): C 175.075 175.075 173.516 1.559 RESID 28 (R): CA 57.091 57.091 57.337 -0.247 RESID 28 (R): CB 26.393 26.393 28.006 -1.613 RESID 28 (R): H 8.183 8.183 7.452 0.731 RESID 29 (I): N 120.976 120.976 119.920 1.056 RESID 29 (I): HA 4.079 4.079 4.385 -0.306 RESID 29 (I): C 175.050 175.050 174.070 0.980 RESID 29 (I): CA 60.664 60.664 59.887 0.777 RESID 29 (I): CB 38.695 38.695 40.748 -2.054 RESID 29 (I): H 8.004 8.004 8.455 -0.451 RESID 30 (A): N 131.099 131.099 130.721 0.378 RESID 30 (A): HA 4.168 4.168 4.455 -0.287 RESID 30 (A): C 176.360 176.360 175.512 0.848 RESID 30 (A): CA 51.819 51.819 51.101 0.718 RESID 30 (A): CB 19.641 19.641 20.086 -0.445 RESID 30 (A): H 8.329 8.329 8.233 0.096 RESID 31 (Y): N 114.363 114.363 117.717 -3.354 RESID 31 (Y): HA 5.133 5.133 4.751 0.382 RESID 31 (Y): C 173.470 173.470 173.274 0.196 RESID 31 (Y): CA 55.522 55.522 55.632 -0.110 RESID 31 (Y): CB 41.184 41.184 40.545 0.639 RESID 31 (Y): H 7.509 7.509 7.760 -0.251 RESID 32 (D): N 120.754 120.754 122.848 -2.094 RESID 32 (D): HA 4.926 4.926 4.917 0.009 RESID 32 (D): C 174.611 174.611 175.187 -0.576 RESID 32 (D): CA 52.875 52.875 53.600 -0.725 RESID 32 (D): CB 42.843 42.843 43.819 -0.976 RESID 32 (D): H 8.517 8.517 8.643 -0.126 RESID 33 (E): N 124.650 124.650 120.915 3.735 RESID 33 (E): HA 5.205 5.205 5.214 -0.009 RESID 33 (E): C 175.049 175.049 175.988 -0.939 RESID 33 (E): CA 54.489 54.489 54.772 -0.283 RESID 33 (E): CB 32.425 32.425 31.527 0.898 RESID 33 (E): H 8.836 8.836 8.517 0.319 RESID 34 (V): N 128.112 128.112 122.460 5.652 RESID 34 (V): HA 4.062 4.062 3.993 0.069 RESID 34 (V): C 173.620 173.620 176.621 -3.001 RESID 34 (V): CA 61.427 61.427 61.398 0.029 RESID 34 (V): CB 34.690 34.690 32.783 1.907 RESID 34 (V): H 8.615 8.615 8.403 0.212 RESID 35 (D): N 127.319 127.319 123.215 4.104 RESID 35 (D): HA 4.937 4.937 4.509 0.428 RESID 35 (D): C 179.260 179.260 178.150 1.110 RESID 35 (D): CA 61.428 61.428 56.186 5.242 RESID 35 (D): CB 41.858 41.858 40.521 1.337 RESID 35 (D): H 8.458 8.458 8.774 -0.316 RESID 36 (I): N 119.537 119.537 115.397 4.140 RESID 36 (I): HA 4.360 4.360 4.081 0.279 RESID 36 (I): C 176.943 176.943 176.963 -0.020 RESID 36 (I): CA 63.681 63.681 63.639 0.042 RESID 36 (I): CB 37.637 37.637 37.363 0.274 RESID 36 (I): H 8.833 8.833 7.961 0.872 RESID 37 (E): N 122.074 122.074 119.382 2.692 RESID 37 (E): HA 4.131 4.131 3.985 0.146 RESID 37 (E): C 177.224 177.224 177.926 -0.702 RESID 37 (E): CA 58.503 58.503 59.032 -0.529 RESID 37 (E): CB 29.312 29.312 29.768 -0.456 RESID 37 (E): H 8.815 8.815 8.440 0.375 RESID 38 (H): N 114.611 114.611 117.260 -2.649 RESID 38 (H): HA 4.846 4.846 4.663 0.183 RESID 38 (H): C 174.168 174.168 175.358 -1.190 RESID 38 (H): CA 55.189 55.189 57.662 -2.473 RESID 38 (H): CB 30.936 30.936 31.392 -0.456 RESID 38 (H): H 7.661 7.661 8.260 -0.599 RESID 39 (N): N 117.944 117.944 118.704 -0.760 RESID 39 (N): HA 4.900 4.900 4.775 0.125 RESID 39 (N): C 173.626 173.626 175.970 -2.344 RESID 39 (N): CA 52.634 52.634 52.126 0.508 RESID 39 (N): CB 39.436 39.436 38.889 0.547 RESID 39 (N): H 7.095 7.095 8.256 -1.161 RESID 40 (R): N 126.603 126.603 127.330 -0.727 RESID 40 (R): HA 4.142 4.142 4.256 -0.114 RESID 40 (R): C 178.292 178.292 177.044 1.248 RESID 40 (R): CA 59.371 59.371 57.794 1.577 RESID 40 (R): CB 29.919 29.919 29.320 0.599 RESID 40 (R): H 8.750 8.750 8.444 0.306 RESID 41 (A): N 122.148 122.148 122.920 -0.772 RESID 41 (A): HA 4.202 4.202 4.195 0.007 RESID 41 (A): C 181.236 181.236 179.134 2.102 RESID 41 (A): CA 55.076 55.076 54.515 0.561 RESID 41 (A): CB 17.795 17.795 18.419 -0.624 RESID 41 (A): H 8.460 8.460 8.241 0.219 RESID 42 (A): N 122.394 122.394 119.709 2.685 RESID 42 (A): HA 4.224 4.224 4.208 0.016 RESID 42 (A): C 178.949 178.949 179.081 -0.132 RESID 42 (A): CA 54.423 54.423 54.038 0.385 RESID 42 (A): CB 19.786 19.786 18.723 1.063 RESID 42 (A): H 7.973 7.973 8.152 -0.179 RESID 43 (A): N 120.965 120.965 121.138 -0.173 RESID 43 (A): HA 3.788 3.788 4.089 -0.301 RESID 43 (A): C 179.994 179.994 179.322 0.672 RESID 43 (A): CA 56.189 56.189 54.823 1.366 RESID 43 (A): CB 18.033 18.033 18.269 -0.236 RESID 43 (A): H 8.170 8.170 7.759 0.411 RESID 44 (E): N 117.052 117.052 119.120 -2.068 RESID 44 (E): HA 3.953 3.953 4.081 -0.128 RESID 44 (E): C 179.698 179.698 178.475 1.223 RESID 44 (E): CA 58.934 58.934 58.808 0.126 RESID 44 (E): CB 29.126 29.126 29.421 -0.295 RESID 44 (E): H 8.240 8.240 7.873 0.367 RESID 45 (F): N 122.282 122.282 119.670 2.612 RESID 45 (F): HA 4.232 4.232 4.233 -0.001 RESID 45 (F): C 177.994 177.994 176.863 1.131 RESID 45 (F): CA 61.170 61.170 60.762 0.408 RESID 45 (F): CB 38.225 38.225 38.965 -0.741 RESID 45 (F): H 8.068 8.068 7.618 0.450 RESID 46 (V): N 120.442 120.442 119.819 0.623 RESID 46 (V): HA 2.908 2.908 3.125 -0.217 RESID 46 (V): C 178.852 178.852 177.689 1.163 RESID 46 (V): CA 67.186 67.186 66.845 0.341 RESID 46 (V): CB 31.143 31.143 31.085 0.058 RESID 46 (V): H 8.363 8.363 7.373 0.990 RESID 47 (G): N 105.864 105.864 105.451 0.413 RESID 47 (G): C 176.759 176.759 175.305 1.454 RESID 47 (G): CA 46.690 46.690 46.956 -0.266 RESID 47 (G): H 8.187 8.187 7.970 0.217 RESID 48 (S): N 118.796 118.796 115.526 3.270 RESID 48 (S): HA 4.201 4.201 4.316 -0.115 RESID 48 (S): C 176.571 176.571 175.957 0.614 RESID 48 (S): CA 61.440 61.440 60.300 1.140 RESID 48 (S): CB 62.661 62.661 63.493 -0.832 RESID 48 (S): H 8.045 8.045 7.352 0.693 RESID 49 (V): N 114.967 114.967 119.510 -4.543 RESID 49 (V): HA 4.356 4.356 3.860 0.496 RESID 49 (V): C 175.807 175.807 175.678 0.129 RESID 49 (V): CA 62.064 62.064 63.001 -0.937 RESID 49 (V): CB 31.110 31.110 32.181 -1.071 RESID 49 (V): H 7.040 7.040 7.633 -0.593 RESID 50 (N): N 119.765 119.765 118.546 1.219 RESID 50 (N): HA 5.134 5.134 4.731 0.403 RESID 50 (N): C 176.473 176.473 174.923 1.550 RESID 50 (N): CA 53.454 53.454 52.347 1.107 RESID 50 (N): CB 40.815 40.815 39.255 1.560 RESID 50 (N): H 7.364 7.364 7.764 -0.400 RESID 51 (G): N 110.407 110.407 107.749 2.658 RESID 51 (G): C 174.967 174.967 174.728 0.239 RESID 51 (G): CA 47.543 47.543 44.622 2.921 RESID 51 (G): H 8.546 8.546 8.376 0.170 RESID 52 (G): N 106.482 106.482 113.369 -6.887 RESID 52 (G): C 174.134 174.134 174.657 -0.523 RESID 52 (G): CA 44.424 44.424 45.818 -1.394 RESID 52 (G): H 8.810 8.810 8.690 0.120 RESID 53 (N): N 119.129 119.129 121.189 -2.060 RESID 53 (N): HA 4.738 4.738 4.907 -0.169 RESID 53 (N): C 174.828 174.828 174.432 0.396 RESID 53 (N): CA 52.654 52.654 52.157 0.497 RESID 53 (N): CB 40.237 40.237 39.370 0.868 RESID 53 (N): H 7.330 7.330 8.310 -0.980 RESID 54 (R): N 125.094 125.094 121.791 3.303 RESID 54 (R): HA 4.134 4.134 4.255 -0.121 RESID 54 (R): C 174.863 174.863 175.447 -0.584 RESID 54 (R): CA 55.132 55.132 55.664 -0.532 RESID 54 (R): CB 27.409 27.409 29.306 -1.897 RESID 54 (R): H 8.826 8.826 8.638 0.188 RESID 55 (T): N 117.920 117.920 120.866 -2.946 RESID 55 (T): HA 4.020 4.020 4.199 -0.179 RESID 55 (T): C 172.459 172.459 175.324 -2.865 RESID 55 (T): CA 63.451 63.451 64.475 -1.024 RESID 55 (T): CB 69.158 69.158 69.340 -0.182 RESID 55 (T): H 6.994 6.994 7.832 -0.838 RESID 56 (V): N 117.300 117.300 123.013 -5.713 RESID 56 (V): HA 4.735 4.735 4.146 0.589 RESID 56 (V): CA 56.872 56.872 63.691 -6.819 RESID 56 (V): CB 34.378 34.378 29.623 4.755 RESID 56 (V): H 8.172 8.172 8.385 -0.213 RESID 57 (P): HA 5.350 5.350 5.013 0.337 RESID 57 (P): C 176.879 176.879 175.791 1.088 RESID 57 (P): CA 62.246 62.246 62.443 -0.197 RESID 57 (P): CB 34.293 34.293 29.855 4.438 RESID 58 (T): N 120.440 120.440 121.045 -0.605 RESID 58 (T): HA 5.042 5.042 4.932 0.110 RESID 58 (T): C 172.321 172.321 173.215 -0.894 RESID 58 (T): CA 63.449 63.449 61.455 1.994 RESID 58 (T): CB 71.892 71.892 70.360 1.532 RESID 58 (T): H 7.948 7.948 8.362 -0.414 RESID 59 (V): N 126.444 126.444 127.122 -0.678 RESID 59 (V): HA 5.095 5.095 4.795 0.300 RESID 59 (V): C 173.176 173.176 173.308 -0.132 RESID 59 (V): CA 60.133 60.133 59.660 0.473 RESID 59 (V): CB 34.117 34.117 34.153 -0.036 RESID 59 (V): H 9.428 9.428 9.090 0.338 RESID 60 (K): N 126.183 126.183 128.270 -2.087 RESID 60 (K): HA 5.379 5.379 4.996 0.383 RESID 60 (K): C 175.404 175.404 175.004 0.400 RESID 60 (K): CA 54.611 54.611 54.812 -0.201 RESID 60 (K): CB 37.601 37.601 35.058 2.543 RESID 60 (K): H 9.214 9.214 8.831 0.383 RESID 61 (F): N 126.709 126.709 123.629 3.080 RESID 61 (F): HA 4.736 4.736 4.879 -0.143 RESID 61 (F): C 178.102 178.102 177.227 0.875 RESID 61 (F): CA 58.048 58.048 56.605 1.444 RESID 61 (F): CB 41.221 41.221 41.320 -0.099 RESID 61 (F): H 9.069 9.069 8.923 0.146 RESID 62 (A): N 123.358 123.358 125.946 -2.588 RESID 62 (A): HA 4.134 4.134 4.061 0.073 RESID 62 (A): C 177.754 177.754 178.020 -0.266 RESID 62 (A): CA 54.940 54.940 54.461 0.479 RESID 62 (A): CB 19.243 19.243 18.300 0.943 RESID 62 (A): H 9.728 9.728 8.721 1.007 RESID 63 (D): N 113.412 113.412 118.356 -4.944 RESID 63 (D): HA 4.586 4.586 4.458 0.128 RESID 63 (D): C 177.032 177.032 177.521 -0.489 RESID 63 (D): CA 53.141 53.141 54.548 -1.407 RESID 63 (D): CB 40.040 40.040 40.799 -0.759 RESID 63 (D): H 7.675 7.675 8.090 -0.415 RESID 64 (G): N 109.285 109.285 105.721 3.564 RESID 64 (G): C 173.680 173.680 174.345 -0.665 RESID 64 (G): CA 45.328 45.328 45.062 0.266 RESID 64 (G): H 8.361 8.361 7.998 0.363 RESID 65 (S): N 117.733 117.733 115.326 2.407 RESID 65 (S): HA 4.567 4.567 5.043 -0.476 RESID 65 (S): C 173.595 173.595 172.927 0.668 RESID 65 (S): CA 58.964 58.964 56.525 2.439 RESID 65 (S): CB 64.637 64.637 64.404 0.232 RESID 65 (S): H 8.287 8.287 7.997 0.290 RESID 66 (T): N 106.725 106.725 117.042 -10.317 RESID 66 (T): HA 6.250 6.250 5.523 0.727 RESID 66 (T): C 175.730 175.730 173.939 1.791 RESID 66 (T): CA 59.494 59.494 60.692 -1.198 RESID 66 (T): CB 73.049 73.049 70.965 2.084 RESID 66 (T): H 8.221 8.221 8.226 -0.005 RESID 67 (L): N 117.517 117.517 126.115 -8.598 RESID 67 (L): HA 4.868 4.868 4.705 0.163 RESID 67 (L): C 176.030 176.030 175.965 0.065 RESID 67 (L): CA 54.768 54.768 54.232 0.536 RESID 67 (L): CB 47.406 47.406 44.644 2.762 RESID 67 (L): H 8.763 8.763 9.267 -0.504 RESID 68 (T): N 120.988 120.988 120.882 0.106 RESID 68 (T): HA 4.616 4.616 4.692 -0.076 RESID 68 (T): C 173.201 173.201 174.449 -1.248 RESID 68 (T): CA 62.802 62.802 62.145 0.657 RESID 68 (T): CB 69.226 69.226 68.767 0.458 RESID 68 (T): H 9.226 9.226 8.738 0.488 RESID 69 (N): N 122.679 122.679 122.605 0.074 RESID 69 (N): HA 4.290 4.290 4.500 -0.210 RESID 69 (N): CA 54.466 54.466 53.809 0.657 RESID 69 (N): CB 38.731 38.731 37.528 1.203 RESID 69 (N): H 9.097 9.097 8.333 0.764 RESID 70 (P): HA 4.869 4.869 4.695 0.174 RESID 70 (P): C 177.239 177.239 175.653 1.586 RESID 70 (P): CA 63.057 63.057 62.328 0.729 RESID 70 (P): CB 32.153 32.153 32.947 -0.794 RESID 71 (S): N 115.373 115.373 114.938 0.435 RESID 71 (S): HA 4.620 4.620 4.508 0.112 RESID 71 (S): C 175.966 175.966 175.930 0.036 RESID 71 (S): CA 56.624 56.624 57.142 -0.518 RESID 71 (S): CB 65.562 65.562 64.420 1.142 RESID 71 (S): H 8.932 8.932 8.139 0.793 RESID 72 (A): N 124.008 124.008 126.247 -2.239 RESID 72 (A): HA 3.763 3.763 4.027 -0.264 RESID 72 (A): C 179.550 179.550 179.212 0.338 RESID 72 (A): CA 55.970 55.970 55.498 0.472 RESID 72 (A): CB 17.873 17.873 18.173 -0.300 RESID 72 (A): H 9.235 9.235 8.858 0.377 RESID 73 (D): N 116.584 116.584 118.613 -2.029 RESID 73 (D): HA 4.330 4.330 4.387 -0.057 RESID 73 (D): C 179.219 179.219 178.565 0.654 RESID 73 (D): CA 57.583 57.583 58.001 -0.418 RESID 73 (D): CB 40.300 40.300 40.046 0.254 RESID 73 (D): H 8.277 8.277 8.751 -0.474 RESID 74 (E): N 122.057 122.057 118.976 3.081 RESID 74 (E): HA 4.015 4.015 4.104 -0.089 RESID 74 (E): C 180.045 180.045 179.091 0.954 RESID 74 (E): CA 59.199 59.199 59.285 -0.086 RESID 74 (E): CB 30.074 30.074 29.230 0.844 RESID 74 (E): H 7.925 7.925 8.425 -0.500 RESID 75 (V): N 120.141 120.141 120.422 -0.281 RESID 75 (V): HA 3.681 3.681 3.947 -0.266 RESID 75 (V): C 177.008 177.008 177.936 -0.928 RESID 75 (V): CA 67.172 67.172 66.958 0.214 RESID 75 (V): CB 31.237 31.237 31.579 -0.342 RESID 75 (V): H 7.885 7.885 8.011 -0.126 RESID 76 (K): N 118.715 118.715 120.336 -1.621 RESID 76 (K): HA 3.827 3.827 3.957 -0.130 RESID 76 (K): C 178.105 178.105 178.760 -0.655 RESID 76 (K): CA 60.397 60.397 60.224 0.173 RESID 76 (K): CB 32.405 32.405 32.419 -0.014 RESID 76 (K): H 8.298 8.298 8.319 -0.021 RESID 77 (A): N 118.993 118.993 120.838 -1.845 RESID 77 (A): HA 4.031 4.031 4.202 -0.171 RESID 77 (A): C 180.450 180.450 179.914 0.536 RESID 77 (A): CA 54.820 54.820 55.004 -0.184 RESID 77 (A): CB 18.200 18.200 18.374 -0.174 RESID 77 (A): H 7.985 7.985 8.178 -0.193 RESID 78 (K): N 119.952 119.952 118.741 1.211 RESID 78 (K): HA 3.975 3.975 3.983 -0.008 RESID 78 (K): C 177.949 177.949 178.701 -0.752 RESID 78 (K): CA 58.079 58.079 58.328 -0.249 RESID 78 (K): CB 31.342 31.342 31.683 -0.341 RESID 78 (K): H 7.480 7.480 7.832 -0.352 RESID 79 (L): N 118.729 118.729 121.362 -2.633 RESID 79 (L): HA 4.036 4.036 4.276 -0.240 RESID 79 (L): C 180.234 180.234 178.283 1.951 RESID 79 (L): CA 58.096 58.096 58.415 -0.319 RESID 79 (L): CB 41.776 41.776 42.163 -0.387 RESID 79 (L): H 8.075 8.075 8.228 -0.153 RESID 80 (V): N 118.567 118.567 113.704 4.863 RESID 80 (V): HA 3.733 3.733 3.863 -0.130 RESID 80 (V): C 178.390 178.390 177.680 0.710 RESID 80 (V): CA 65.895 65.895 65.640 0.255 RESID 80 (V): CB 31.961 31.961 31.553 0.408 RESID 80 (V): H 7.867 7.867 8.090 -0.223 RESID 81 (K): N 121.106 121.106 120.021 1.085 RESID 81 (K): HA 4.092 4.092 4.179 -0.087 RESID 81 (K): C 179.434 179.434 178.219 1.215 RESID 81 (K): CA 58.943 58.943 58.406 0.537 RESID 81 (K): CB 32.497 32.497 31.995 0.502 RESID 81 (K): H 7.565 7.565 7.611 -0.046 RESID 82 (I): N 117.365 117.365 115.854 1.511 RESID 82 (I): HA 3.953 3.953 4.221 -0.268 RESID 82 (I): C 177.482 177.482 177.239 0.243 RESID 82 (I): CA 63.598 63.598 62.408 1.190 RESID 82 (I): CB 38.372 38.372 38.120 0.252 RESID 82 (I): H 8.124 8.124 7.605 0.519 RESID 83 (A): N 123.334 123.334 121.350 1.984 RESID 83 (A): HA 4.279 4.279 4.419 -0.140 RESID 83 (A): C 179.104 179.104 178.607 0.497 RESID 83 (A): CA 53.851 53.851 53.414 0.437 RESID 83 (A): CB 18.769 18.769 20.113 -1.344 RESID 83 (A): H 7.867 7.867 8.431 -0.564 RESID 84 (G): N 105.962 105.962 106.500 -0.538 RESID 84 (G): C 174.779 174.779 175.064 -0.285 RESID 84 (G): CA 45.847 45.847 45.194 0.653 RESID 84 (G): H 8.019 8.019 7.931 0.088 RESID 85 (L): N 120.702 120.702 124.773 -4.071 RESID 85 (L): HA 4.275 4.275 4.428 -0.153 RESID 85 (L): C 177.609 177.609 176.457 1.152 RESID 85 (L): CA 55.511 55.511 56.551 -1.040 RESID 85 (L): CB 42.449 42.449 42.169 0.280 RESID 85 (L): H 7.727 7.727 8.442 -0.715 RESID 86 (E): N 120.386 120.386 119.054 1.332 RESID 86 (E): HA 4.154 4.154 4.085 0.069 RESID 86 (E): C 176.359 176.359 175.801 0.558 RESID 86 (E): CA 56.941 56.941 55.369 1.572 RESID 86 (E): CB 30.180 30.180 28.096 2.084 RESID 86 (E): H 8.238 8.238 8.256 -0.018 RESID 87 (H): N 119.393 119.393 122.327 -2.934 RESID 87 (H): HA 4.590 4.590 4.887 -0.297 RESID 87 (H): C 174.000 174.000 174.230 -0.230 RESID 87 (H): CA 56.146 56.146 54.424 1.722 RESID 87 (H): CB 30.335 30.335 30.874 -0.539 RESID 87 (H): H 8.177 8.177 7.667 0.510 N HA C CA CB H RESID 3 (T): 4.836 0.176 -0.889 -2.455 0.979 0.491 RESID 4 (A): 4.186 -0.384 0.612 1.714 -1.456 0.332 RESID 5 (A): -0.151 0.089 -0.980 -0.793 0.314 -0.099 RESID 6 (L): -1.828 0.183 -0.241 0.248 -1.409 0.187 RESID 7 (T): -2.079 0.016 -0.371 -0.445 1.343 0.375 RESID 8 (I): -2.173 0.077 -1.390 -0.719 -1.109 -0.126 RESID 9 (Y): 0.759 0.673 1.772 -0.836 -0.042 -0.093 RESID 10 (T): -0.304 0.274 0.872 -0.451 0.559 0.393 RESID 11 (T): -11.318 0.002 1.217 -0.023 1.066 -1.140 RESID 12 (S): -1.657 -0.213 -0.381 0.745 -0.730 -0.224 RESID 13 (W): -6.830 0.090 0.798 -2.475 0.112 -0.445 RESID 14 (C): -4.472 -0.156 ----- -5.194 13.343 -1.258 RESID 16 (Y): ----- 0.005 -0.180 2.086 1.600 ----- RESID 17 (C): -3.683 -0.012 -2.163 2.794 7.942 0.379 RESID 18 (L): -1.764 0.208 -0.209 0.173 0.025 -0.331 RESID 19 (R): 1.142 0.008 -0.245 0.135 0.020 -0.399 RESID 20 (L): 0.266 -0.052 0.285 0.225 -0.933 0.551 RESID 21 (K): -1.561 -0.370 0.026 1.295 -0.547 -0.611 RESID 22 (T): 1.451 -0.254 0.721 1.198 0.171 -0.223 RESID 23 (A): 0.799 0.143 1.403 -0.131 0.788 0.482 RESID 24 (L): 2.023 0.074 0.377 0.908 -1.685 0.094 RESID 25 (T): 3.652 -0.057 1.559 0.705 0.098 0.625 RESID 26 (A): 1.635 -0.088 -0.289 0.807 -0.790 0.454 RESID 27 (N): -1.377 -0.127 -1.611 1.302 2.109 -0.765 RESID 28 (R): -3.027 0.002 1.559 -0.247 -1.613 0.731 RESID 29 (I): 1.056 -0.306 0.980 0.777 -2.054 -0.451 RESID 30 (A): 0.378 -0.287 0.848 0.718 -0.445 0.096 RESID 31 (Y): -3.354 0.382 0.196 -0.110 0.639 -0.251 RESID 32 (D): -2.094 0.009 -0.576 -0.725 -0.976 -0.126 RESID 33 (E): 3.735 -0.009 -0.939 -0.283 0.898 0.319 RESID 34 (V): 5.652 0.069 -3.001 0.029 1.907 0.212 RESID 35 (D): 4.104 0.428 1.110 5.242 1.337 -0.316 RESID 36 (I): 4.140 0.279 -0.020 0.042 0.274 0.872 RESID 37 (E): 2.692 0.146 -0.702 -0.529 -0.456 0.375 RESID 38 (H): -2.649 0.183 -1.190 -2.473 -0.456 -0.599 RESID 39 (N): -0.760 0.125 -2.344 0.508 0.547 -1.161 RESID 40 (R): -0.727 -0.114 1.248 1.577 0.599 0.306 RESID 41 (A): -0.772 0.007 2.102 0.561 -0.624 0.219 RESID 42 (A): 2.685 0.016 -0.132 0.385 1.063 -0.179 RESID 43 (A): -0.173 -0.301 0.672 1.366 -0.236 0.411 RESID 44 (E): -2.068 -0.128 1.223 0.126 -0.295 0.367 RESID 45 (F): 2.612 -0.001 1.131 0.408 -0.741 0.450 RESID 46 (V): 0.623 -0.217 1.163 0.341 0.058 0.990 RESID 47 (G): 0.413 ----- 1.454 -0.266 ----- 0.217 RESID 48 (S): 3.270 -0.115 0.614 1.140 -0.832 0.693 RESID 49 (V): -4.543 0.496 0.129 -0.937 -1.071 -0.593 RESID 50 (N): 1.219 0.403 1.550 1.107 1.560 -0.400 RESID 51 (G): 2.658 ----- 0.239 2.921 ----- 0.170 RESID 52 (G): -6.887 ----- -0.523 -1.394 ----- 0.120 RESID 53 (N): -2.060 -0.169 0.396 0.497 0.868 -0.980 RESID 54 (R): 3.303 -0.121 -0.584 -0.532 -1.897 0.188 RESID 55 (T): -2.946 -0.179 -2.865 -1.024 -0.182 -0.838 RESID 56 (V): -5.713 0.589 ----- -6.819 4.755 -0.213 RESID 57 (P): ----- 0.337 1.088 -0.197 4.438 ----- RESID 58 (T): -0.605 0.110 -0.894 1.994 1.532 -0.414 RESID 59 (V): -0.678 0.300 -0.132 0.473 -0.036 0.338 RESID 60 (K): -2.087 0.383 0.400 -0.201 2.543 0.383 RESID 61 (F): 3.080 -0.143 0.875 1.444 -0.099 0.146 RESID 62 (A): -2.588 0.073 -0.266 0.479 0.943 1.007 RESID 63 (D): -4.944 0.128 -0.489 -1.407 -0.759 -0.415 RESID 64 (G): 3.564 ----- -0.665 0.266 ----- 0.363 RESID 65 (S): 2.407 -0.476 0.668 2.439 0.232 0.290 RESID 66 (T): -10.317 0.727 1.791 -1.198 2.084 -0.005 RESID 67 (L): -8.598 0.163 0.065 0.536 2.762 -0.504 RESID 68 (T): 0.106 -0.076 -1.248 0.657 0.458 0.488 RESID 69 (N): 0.074 -0.210 ----- 0.657 1.203 0.764 RESID 70 (P): ----- 0.174 1.586 0.729 -0.794 ----- RESID 71 (S): 0.435 0.112 0.036 -0.518 1.142 0.793 RESID 72 (A): -2.239 -0.264 0.338 0.472 -0.300 0.377 RESID 73 (D): -2.029 -0.057 0.654 -0.418 0.254 -0.474 RESID 74 (E): 3.081 -0.089 0.954 -0.086 0.844 -0.500 RESID 75 (V): -0.281 -0.266 -0.928 0.214 -0.342 -0.126 RESID 76 (K): -1.621 -0.130 -0.655 0.173 -0.014 -0.021 RESID 77 (A): -1.845 -0.171 0.536 -0.184 -0.174 -0.193 RESID 78 (K): 1.211 -0.008 -0.752 -0.249 -0.341 -0.352 RESID 79 (L): -2.633 -0.240 1.951 -0.319 -0.387 -0.153 RESID 80 (V): 4.863 -0.130 0.710 0.255 0.408 -0.223 RESID 81 (K): 1.085 -0.087 1.215 0.537 0.502 -0.046 RESID 82 (I): 1.511 -0.268 0.243 1.190 0.252 0.519 RESID 83 (A): 1.984 -0.140 0.497 0.437 -1.344 -0.564 RESID 84 (G): -0.538 ----- -0.285 0.653 ----- 0.088 RESID 85 (L): -4.071 -0.153 1.152 -1.040 0.280 -0.715 RESID 86 (E): 1.332 0.069 0.558 1.572 2.084 -0.018 RESID 87 (H): -2.934 -0.297 -0.230 1.722 -0.539 0.510 DATA CS_STAT_INFO N RMS: 3.366 ppm Count: 81 Average Difference: 0.506 +/- 3.348 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 90 Average Difference: -0.026 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 82 Average Difference: -0.143 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.523 ppm Count: 85 Average Difference: -0.150 +/- 1.524 ppm DATA CS_STAT_INFO CB RMS: 2.141 ppm Count: 80 Average Difference: -0.512 +/- 2.092 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 81 Average Difference: -0.008 +/- 0.505 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.253 -0.058 RESID 2 (V): C 175.805 175.805 175.540 0.265 RESID 2 (V): CA 62.388 62.388 62.651 -0.263 RESID 2 (V): CB 32.777 32.777 32.386 0.391 RESID 3 (T): N 119.229 119.229 115.162 4.067 RESID 3 (T): HA 4.259 4.259 4.231 0.028 RESID 3 (T): C 173.761 173.761 174.162 -0.401 RESID 3 (T): CA 61.673 61.673 61.658 0.015 RESID 3 (T): CB 69.846 69.846 69.020 0.826 RESID 3 (T): H 8.256 8.256 7.603 0.653 RESID 4 (A): N 126.635 126.635 129.038 -2.403 RESID 4 (A): HA 4.154 4.154 4.352 -0.198 RESID 4 (A): C 177.002 177.002 176.569 0.433 RESID 4 (A): CA 52.159 52.159 51.728 0.431 RESID 4 (A): CB 19.512 19.512 19.242 0.269 RESID 4 (A): H 8.367 8.367 8.467 -0.100 RESID 5 (A): N 123.621 123.621 126.673 -3.052 RESID 5 (A): HA 4.267 4.267 4.374 -0.107 RESID 5 (A): C 176.288 176.288 176.830 -0.542 RESID 5 (A): CA 52.894 52.894 53.704 -0.810 RESID 5 (A): CB 19.494 19.494 19.570 -0.076 RESID 5 (A): H 8.374 8.374 8.532 -0.158 RESID 6 (L): N 115.731 115.731 117.117 -1.386 RESID 6 (L): HA 4.648 4.648 4.783 -0.135 RESID 6 (L): C 175.007 175.007 175.394 -0.387 RESID 6 (L): CA 54.263 54.263 52.856 1.407 RESID 6 (L): CB 44.224 44.224 43.739 0.485 RESID 6 (L): H 7.478 7.478 7.668 -0.190 RESID 7 (T): N 119.383 119.383 121.381 -1.998 RESID 7 (T): HA 4.906 4.906 4.676 0.230 RESID 7 (T): C 172.657 172.657 173.732 -1.075 RESID 7 (T): CA 61.586 61.586 62.599 -1.013 RESID 7 (T): CB 70.917 70.917 68.717 2.200 RESID 7 (T): H 8.342 8.342 8.904 -0.562 RESID 8 (I): N 124.711 124.711 127.037 -2.326 RESID 8 (I): HA 4.575 4.575 4.773 -0.198 RESID 8 (I): C 172.650 172.650 174.585 -1.935 RESID 8 (I): CA 59.206 59.206 59.750 -0.544 RESID 8 (I): CB 40.150 40.150 40.720 -0.570 RESID 8 (I): H 9.050 9.050 9.138 -0.088 RESID 9 (Y): N 128.517 128.517 127.816 0.701 RESID 9 (Y): HA 5.425 5.425 4.699 0.726 RESID 9 (Y): C 176.445 176.445 174.673 1.772 RESID 9 (Y): CA 57.397 57.397 58.266 -0.869 RESID 9 (Y): CB 39.232 39.232 38.528 0.704 RESID 9 (Y): H 9.094 9.094 8.685 0.409 RESID 10 (T): N 112.214 112.214 114.572 -2.358 RESID 10 (T): HA 4.778 4.778 4.584 0.194 RESID 10 (T): C 173.410 173.410 172.816 0.594 RESID 10 (T): CA 59.893 59.893 59.260 0.633 RESID 10 (T): CB 72.063 72.063 72.060 0.003 RESID 10 (T): H 8.824 8.824 8.373 0.451 RESID 11 (T): N 103.866 103.866 110.284 -6.418 RESID 11 (T): HA 4.585 4.585 4.249 0.336 RESID 11 (T): C 176.335 176.335 173.799 2.536 RESID 11 (T): CA 60.389 60.389 60.367 0.022 RESID 11 (T): CB 72.584 72.584 70.682 1.902 RESID 11 (T): H 6.667 6.667 7.759 -1.092 RESID 12 (S): N 116.991 116.991 115.408 1.583 RESID 12 (S): HA 4.134 4.134 4.440 -0.306 RESID 12 (S): C 174.863 174.863 175.501 -0.638 RESID 12 (S): CA 61.183 61.183 59.752 1.431 RESID 12 (S): CB 62.845 62.845 63.383 -0.538 RESID 12 (S): H 9.561 9.561 8.926 0.635 RESID 13 (W): N 117.675 117.675 121.559 -3.884 RESID 13 (W): HA 4.775 4.775 4.728 0.047 RESID 13 (W): C 175.144 175.144 175.164 -0.020 RESID 13 (W): CA 54.555 54.555 54.297 0.258 RESID 13 (W): CB 28.292 28.292 26.750 1.542 RESID 13 (W): H 6.996 6.996 7.457 -0.461 RESID 14 (C): N 120.513 120.513 119.228 1.285 RESID 14 (C): HA 4.498 4.498 4.766 -0.268 RESID 14 (C): CA 53.859 53.859 58.020 -4.161 RESID 14 (C): CB 44.419 44.419 28.445 15.974 RESID 14 (C): H 6.755 6.755 7.826 -1.071 RESID 16 (Y): HA 4.377 4.377 4.412 -0.035 RESID 16 (Y): C 177.495 177.495 177.171 0.324 RESID 16 (Y): CA 60.662 60.662 59.126 1.536 RESID 16 (Y): CB 37.852 37.852 36.731 1.121 RESID 17 (C): N 114.160 114.160 116.031 -1.871 RESID 17 (C): HA 3.923 3.923 4.127 -0.204 RESID 17 (C): C 174.680 174.680 176.677 -1.997 RESID 17 (C): CA 65.302 65.302 59.665 5.637 RESID 17 (C): CB 33.986 33.986 26.110 7.876 RESID 17 (C): H 8.495 8.495 7.665 0.830 RESID 18 (L): N 119.295 119.295 122.479 -3.184 RESID 18 (L): HA 4.031 4.031 3.935 0.096 RESID 18 (L): C 179.001 179.001 179.259 -0.258 RESID 18 (L): CA 58.234 58.234 57.552 0.682 RESID 18 (L): CB 41.205 41.205 41.050 0.155 RESID 18 (L): H 7.311 7.311 7.826 -0.515 RESID 19 (R): N 119.771 119.771 119.920 -0.149 RESID 19 (R): HA 3.998 3.998 3.962 0.036 RESID 19 (R): C 178.949 178.949 178.524 0.425 RESID 19 (R): CA 59.597 59.597 59.744 -0.147 RESID 19 (R): CB 30.006 30.006 30.181 -0.175 RESID 19 (R): H 7.469 7.469 7.547 -0.078 RESID 20 (L): N 120.802 120.802 118.510 2.292 RESID 20 (L): HA 4.097 4.097 4.155 -0.058 RESID 20 (L): C 177.928 177.928 177.899 0.029 RESID 20 (L): CA 57.757 57.757 57.689 0.068 RESID 20 (L): CB 40.940 40.940 41.874 -0.934 RESID 20 (L): H 8.150 8.150 7.500 0.650 RESID 21 (K): N 117.910 117.910 117.969 -0.059 RESID 21 (K): HA 3.280 3.280 3.777 -0.497 RESID 21 (K): C 178.851 178.851 178.748 0.103 RESID 21 (K): CA 61.353 61.353 59.212 2.141 RESID 21 (K): CB 31.698 31.698 31.740 -0.042 RESID 21 (K): H 7.854 7.854 8.311 -0.457 RESID 22 (T): N 115.451 115.451 112.924 2.527 RESID 22 (T): HA 3.889 3.889 4.289 -0.400 RESID 22 (T): C 176.571 176.571 176.227 0.344 RESID 22 (T): CA 66.849 66.849 65.168 1.681 RESID 22 (T): CB 68.793 68.793 68.243 0.550 RESID 22 (T): H 8.125 8.125 8.352 -0.227 RESID 23 (A): N 125.218 125.218 124.633 0.585 RESID 23 (A): HA 4.274 4.274 4.161 0.113 RESID 23 (A): C 180.948 180.948 179.535 1.413 RESID 23 (A): CA 55.003 55.003 54.875 0.128 RESID 23 (A): CB 18.842 18.842 18.148 0.694 RESID 23 (A): H 7.892 7.892 7.468 0.424 RESID 24 (L): N 120.007 120.007 118.446 1.561 RESID 24 (L): HA 4.018 4.018 3.950 0.068 RESID 24 (L): C 179.738 179.738 179.424 0.314 RESID 24 (L): CA 58.807 58.807 57.931 0.876 RESID 24 (L): CB 39.814 39.814 41.566 -1.752 RESID 24 (L): H 8.775 8.775 8.242 0.532 RESID 25 (T): N 118.777 118.777 116.172 2.605 RESID 25 (T): HA 4.175 4.175 4.105 0.070 RESID 25 (T): C 178.539 178.539 177.164 1.375 RESID 25 (T): CA 67.138 67.138 66.849 0.289 RESID 25 (T): CB 68.679 68.679 68.528 0.151 RESID 25 (T): H 8.636 8.636 8.395 0.241 RESID 26 (A): N 126.122 126.122 123.315 2.807 RESID 26 (A): HA 4.188 4.188 4.225 -0.037 RESID 26 (A): C 178.536 178.536 178.556 -0.020 RESID 26 (A): CA 55.134 55.134 54.614 0.520 RESID 26 (A): CB 17.887 17.887 18.118 -0.231 RESID 26 (A): H 8.357 8.357 8.265 0.092 RESID 27 (N): N 114.755 114.755 114.455 0.300 RESID 27 (N): HA 4.697 4.697 4.809 -0.112 RESID 27 (N): C 172.751 172.751 174.719 -1.968 RESID 27 (N): CA 53.712 53.712 52.959 0.753 RESID 27 (N): CB 40.648 40.648 39.511 1.137 RESID 27 (N): H 7.456 7.456 7.512 -0.056 RESID 28 (R): N 115.444 115.444 115.483 -0.039 RESID 28 (R): HA 3.934 3.934 4.013 -0.079 RESID 28 (R): C 175.075 175.075 175.124 -0.049 RESID 28 (R): CA 57.091 57.091 56.711 0.380 RESID 28 (R): CB 26.393 26.393 27.092 -0.699 RESID 28 (R): H 8.183 8.183 8.023 0.160 RESID 29 (I): N 120.976 120.976 120.785 0.191 RESID 29 (I): HA 4.079 4.079 4.157 -0.078 RESID 29 (I): C 175.050 175.050 174.811 0.239 RESID 29 (I): CA 60.664 60.664 61.457 -0.793 RESID 29 (I): CB 38.695 38.695 38.195 0.500 RESID 29 (I): H 8.004 8.004 8.252 -0.248 RESID 30 (A): N 131.099 131.099 131.400 -0.301 RESID 30 (A): HA 4.168 4.168 4.506 -0.338 RESID 30 (A): C 176.360 176.360 175.664 0.696 RESID 30 (A): CA 51.819 51.819 51.733 0.086 RESID 30 (A): CB 19.641 19.641 19.800 -0.159 RESID 30 (A): H 8.329 8.329 8.575 -0.246 RESID 31 (Y): N 114.363 114.363 119.010 -4.647 RESID 31 (Y): HA 5.133 5.133 5.083 0.050 RESID 31 (Y): C 173.470 173.470 173.470 0.000 RESID 31 (Y): CA 55.522 55.522 55.129 0.393 RESID 31 (Y): CB 41.184 41.184 40.569 0.615 RESID 31 (Y): H 7.509 7.509 7.825 -0.316 RESID 32 (D): N 120.754 120.754 119.466 1.288 RESID 32 (D): HA 4.926 4.926 4.886 0.040 RESID 32 (D): C 174.611 174.611 174.063 0.548 RESID 32 (D): CA 52.875 52.875 52.450 0.424 RESID 32 (D): CB 42.843 42.843 44.298 -1.456 RESID 32 (D): H 8.517 8.517 8.821 -0.304 RESID 33 (E): N 124.650 124.650 122.510 2.140 RESID 33 (E): HA 5.205 5.205 5.378 -0.173 RESID 33 (E): C 175.049 175.049 176.148 -1.099 RESID 33 (E): CA 54.489 54.489 54.703 -0.214 RESID 33 (E): CB 32.425 32.425 31.752 0.673 RESID 33 (E): H 8.836 8.836 8.389 0.447 RESID 34 (V): N 128.112 128.112 124.200 3.912 RESID 34 (V): HA 4.062 4.062 3.984 0.078 RESID 34 (V): C 173.620 173.620 177.272 -3.652 RESID 34 (V): CA 61.427 61.427 62.043 -0.616 RESID 34 (V): CB 34.690 34.690 32.631 2.059 RESID 34 (V): H 8.615 8.615 8.408 0.207 RESID 35 (D): N 127.319 127.319 125.161 2.158 RESID 35 (D): HA 4.937 4.937 4.370 0.567 RESID 35 (D): C 179.260 179.260 178.065 1.195 RESID 35 (D): CA 61.428 61.428 56.846 4.582 RESID 35 (D): CB 41.858 41.858 40.610 1.248 RESID 35 (D): H 8.458 8.458 8.857 -0.399 RESID 36 (I): N 119.537 119.537 115.545 3.992 RESID 36 (I): HA 4.360 4.360 4.010 0.350 RESID 36 (I): C 176.943 176.943 176.946 -0.003 RESID 36 (I): CA 63.681 63.681 63.814 -0.133 RESID 36 (I): CB 37.637 37.637 37.204 0.433 RESID 36 (I): H 8.833 8.833 7.872 0.961 RESID 37 (E): N 122.074 122.074 118.988 3.086 RESID 37 (E): HA 4.131 4.131 3.895 0.236 RESID 37 (E): C 177.224 177.224 177.938 -0.714 RESID 37 (E): CA 58.503 58.503 58.396 0.107 RESID 37 (E): CB 29.312 29.312 29.436 -0.124 RESID 37 (E): H 8.815 8.815 8.362 0.453 RESID 38 (H): N 114.611 114.611 114.405 0.206 RESID 38 (H): HA 4.846 4.846 4.690 0.156 RESID 38 (H): C 174.168 174.168 175.023 -0.855 RESID 38 (H): CA 55.189 55.189 57.494 -2.305 RESID 38 (H): CB 30.936 30.936 31.564 -0.628 RESID 38 (H): H 7.661 7.661 8.330 -0.669 RESID 39 (N): N 117.944 117.944 118.048 -0.104 RESID 39 (N): HA 4.900 4.900 4.999 -0.099 RESID 39 (N): C 173.626 173.626 175.855 -2.229 RESID 39 (N): CA 52.634 52.634 52.176 0.458 RESID 39 (N): CB 39.436 39.436 40.099 -0.663 RESID 39 (N): H 7.095 7.095 7.918 -0.823 RESID 40 (R): N 126.603 126.603 124.181 2.422 RESID 40 (R): HA 4.142 4.142 4.368 -0.226 RESID 40 (R): C 178.292 178.292 177.005 1.287 RESID 40 (R): CA 59.371 59.371 58.344 1.027 RESID 40 (R): CB 29.919 29.919 29.271 0.648 RESID 40 (R): H 8.750 8.750 8.970 -0.220 RESID 41 (A): N 122.148 122.148 123.192 -1.044 RESID 41 (A): HA 4.202 4.202 4.155 0.047 RESID 41 (A): C 181.236 181.236 179.642 1.594 RESID 41 (A): CA 55.076 55.076 54.947 0.129 RESID 41 (A): CB 17.795 17.795 17.895 -0.100 RESID 41 (A): H 8.460 8.460 8.393 0.067 RESID 42 (A): N 122.394 122.394 119.637 2.757 RESID 42 (A): HA 4.224 4.224 4.148 0.076 RESID 42 (A): C 178.949 178.949 179.004 -0.055 RESID 42 (A): CA 54.423 54.423 54.011 0.412 RESID 42 (A): CB 19.786 19.786 18.346 1.440 RESID 42 (A): H 7.973 7.973 8.359 -0.386 RESID 43 (A): N 120.965 120.965 121.432 -0.467 RESID 43 (A): HA 3.788 3.788 4.209 -0.421 RESID 43 (A): C 179.994 179.994 180.282 -0.288 RESID 43 (A): CA 56.189 56.189 54.973 1.216 RESID 43 (A): CB 18.033 18.033 18.371 -0.338 RESID 43 (A): H 8.170 8.170 7.639 0.531 RESID 44 (E): N 117.052 117.052 119.260 -2.208 RESID 44 (E): HA 3.953 3.953 4.172 -0.219 RESID 44 (E): C 179.698 179.698 178.699 0.999 RESID 44 (E): CA 58.934 58.934 58.426 0.508 RESID 44 (E): CB 29.126 29.126 29.304 -0.178 RESID 44 (E): H 8.240 8.240 8.233 0.007 RESID 45 (F): N 122.282 122.282 121.527 0.755 RESID 45 (F): HA 4.232 4.232 4.292 -0.060 RESID 45 (F): C 177.994 177.994 176.822 1.172 RESID 45 (F): CA 61.170 61.170 60.681 0.488 RESID 45 (F): CB 38.225 38.225 39.265 -1.040 RESID 45 (F): H 8.068 8.068 7.548 0.520 RESID 46 (V): N 120.442 120.442 116.224 4.218 RESID 46 (V): HA 2.908 2.908 3.265 -0.357 RESID 46 (V): C 178.852 178.852 177.882 0.970 RESID 46 (V): CA 67.186 67.186 65.461 1.725 RESID 46 (V): CB 31.143 31.143 30.653 0.490 RESID 46 (V): H 8.363 8.363 7.566 0.797 RESID 47 (G): N 105.864 105.864 107.323 -1.459 RESID 47 (G): C 176.759 176.759 175.543 1.216 RESID 47 (G): CA 46.690 46.690 46.914 -0.225 RESID 47 (G): H 8.187 8.187 7.706 0.481 RESID 48 (S): N 118.796 118.796 117.313 1.483 RESID 48 (S): HA 4.201 4.201 4.164 0.037 RESID 48 (S): C 176.571 176.571 176.092 0.479 RESID 48 (S): CA 61.440 61.440 61.140 0.300 RESID 48 (S): CB 62.661 62.661 63.073 -0.412 RESID 48 (S): H 8.045 8.045 7.453 0.592 RESID 49 (V): N 114.967 114.967 113.504 1.463 RESID 49 (V): HA 4.356 4.356 3.844 0.512 RESID 49 (V): C 175.807 175.807 175.336 0.471 RESID 49 (V): CA 62.064 62.064 63.243 -1.179 RESID 49 (V): CB 31.110 31.110 30.708 0.402 RESID 49 (V): H 7.040 7.040 7.168 -0.128 RESID 50 (N): N 119.765 119.765 118.132 1.633 RESID 50 (N): HA 5.134 5.134 4.717 0.417 RESID 50 (N): C 176.473 176.473 176.043 0.430 RESID 50 (N): CA 53.454 53.454 54.556 -1.102 RESID 50 (N): CB 40.815 40.815 41.693 -0.878 RESID 50 (N): H 7.364 7.364 7.548 -0.184 RESID 51 (G): N 110.407 110.407 106.575 3.832 RESID 51 (G): C 174.967 174.967 174.058 0.909 RESID 51 (G): CA 47.543 47.543 45.505 2.038 RESID 51 (G): H 8.546 8.546 8.755 -0.209 RESID 52 (G): N 106.482 106.482 108.676 -2.194 RESID 52 (G): C 174.134 174.134 173.640 0.494 RESID 52 (G): CA 44.424 44.424 45.416 -0.992 RESID 52 (G): H 8.810 8.810 8.402 0.408 RESID 53 (N): N 119.129 119.129 119.042 0.087 RESID 53 (N): HA 4.738 4.738 4.729 0.009 RESID 53 (N): C 174.828 174.828 174.297 0.531 RESID 53 (N): CA 52.654 52.654 51.966 0.688 RESID 53 (N): CB 40.237 40.237 39.277 0.960 RESID 53 (N): H 7.330 7.330 8.112 -0.782 RESID 54 (R): N 125.094 125.094 118.736 6.358 RESID 54 (R): HA 4.134 4.134 4.570 -0.436 RESID 54 (R): C 174.863 174.863 175.363 -0.500 RESID 54 (R): CA 55.132 55.132 55.557 -0.425 RESID 54 (R): CB 27.409 27.409 32.200 -4.791 RESID 54 (R): H 8.826 8.826 8.475 0.351 RESID 55 (T): N 117.920 117.920 118.385 -0.465 RESID 55 (T): HA 4.020 4.020 4.598 -0.579 RESID 55 (T): C 172.459 172.459 175.033 -2.574 RESID 55 (T): CA 63.451 63.451 61.110 2.341 RESID 55 (T): CB 69.158 69.158 70.886 -1.728 RESID 55 (T): H 6.994 6.994 8.517 -1.523 RESID 56 (V): N 117.300 117.300 123.083 -5.783 RESID 56 (V): HA 4.735 4.735 4.094 0.641 RESID 56 (V): CA 56.872 56.872 65.856 -8.984 RESID 56 (V): CB 34.378 34.378 30.477 3.901 RESID 56 (V): H 8.172 8.172 8.450 -0.278 RESID 57 (P): HA 5.350 5.350 4.632 0.718 RESID 57 (P): C 176.879 176.879 175.564 1.315 RESID 57 (P): CA 62.246 62.246 62.782 -0.536 RESID 57 (P): CB 34.293 34.293 30.181 4.112 RESID 58 (T): N 120.440 120.440 121.230 -0.790 RESID 58 (T): HA 5.042 5.042 5.292 -0.250 RESID 58 (T): C 172.321 172.321 172.926 -0.605 RESID 58 (T): CA 63.449 63.449 61.657 1.792 RESID 58 (T): CB 71.892 71.892 71.720 0.172 RESID 58 (T): H 7.948 7.948 8.581 -0.633 RESID 59 (V): N 126.444 126.444 126.807 -0.363 RESID 59 (V): HA 5.095 5.095 5.012 0.083 RESID 59 (V): C 173.176 173.176 173.368 -0.192 RESID 59 (V): CA 60.133 60.133 59.101 1.032 RESID 59 (V): CB 34.117 34.117 34.968 -0.851 RESID 59 (V): H 9.428 9.428 9.160 0.268 RESID 60 (K): N 126.183 126.183 129.254 -3.071 RESID 60 (K): HA 5.379 5.379 5.416 -0.037 RESID 60 (K): C 175.404 175.404 175.683 -0.279 RESID 60 (K): CA 54.611 54.611 54.469 0.142 RESID 60 (K): CB 37.601 37.601 34.883 2.718 RESID 60 (K): H 9.214 9.214 8.852 0.362 RESID 61 (F): N 126.709 126.709 123.969 2.740 RESID 61 (F): HA 4.736 4.736 5.284 -0.548 RESID 61 (F): C 178.102 178.102 177.765 0.337 RESID 61 (F): CA 58.048 58.048 57.047 1.001 RESID 61 (F): CB 41.221 41.221 40.811 0.410 RESID 61 (F): H 9.069 9.069 9.370 -0.301 RESID 62 (A): N 123.358 123.358 123.127 0.231 RESID 62 (A): HA 4.134 4.134 4.159 -0.025 RESID 62 (A): C 177.754 177.754 177.723 0.031 RESID 62 (A): CA 54.940 54.940 54.720 0.220 RESID 62 (A): CB 19.243 19.243 18.589 0.654 RESID 62 (A): H 9.728 9.728 9.001 0.727 RESID 63 (D): N 113.412 113.412 116.739 -3.327 RESID 63 (D): HA 4.586 4.586 4.621 -0.035 RESID 63 (D): C 177.032 177.032 177.261 -0.229 RESID 63 (D): CA 53.141 53.141 54.006 -0.865 RESID 63 (D): CB 40.040 40.040 40.557 -0.517 RESID 63 (D): H 7.675 7.675 8.106 -0.431 RESID 64 (G): N 109.285 109.285 107.916 1.369 RESID 64 (G): C 173.680 173.680 174.159 -0.479 RESID 64 (G): CA 45.328 45.328 45.469 -0.141 RESID 64 (G): H 8.361 8.361 7.818 0.543 RESID 65 (S): N 117.733 117.733 116.926 0.807 RESID 65 (S): HA 4.567 4.567 4.541 0.026 RESID 65 (S): C 173.595 173.595 174.167 -0.572 RESID 65 (S): CA 58.964 58.964 59.628 -0.664 RESID 65 (S): CB 64.637 64.637 63.536 1.101 RESID 65 (S): H 8.287 8.287 8.071 0.216 RESID 66 (T): N 106.725 106.725 116.302 -9.577 RESID 66 (T): HA 6.250 6.250 5.636 0.614 RESID 66 (T): C 175.730 175.730 174.272 1.458 RESID 66 (T): CA 59.494 59.494 60.123 -0.629 RESID 66 (T): CB 73.049 73.049 71.230 1.819 RESID 66 (T): H 8.221 8.221 8.351 -0.130 RESID 67 (L): N 117.517 117.517 126.022 -8.505 RESID 67 (L): HA 4.868 4.868 4.804 0.064 RESID 67 (L): C 176.030 176.030 175.844 0.186 RESID 67 (L): CA 54.768 54.768 53.822 0.946 RESID 67 (L): CB 47.406 47.406 45.782 1.624 RESID 67 (L): H 8.763 8.763 9.307 -0.544 RESID 68 (T): N 120.988 120.988 120.060 0.928 RESID 68 (T): HA 4.616 4.616 4.644 -0.028 RESID 68 (T): C 173.201 173.201 174.752 -1.551 RESID 68 (T): CA 62.802 62.802 62.703 0.099 RESID 68 (T): CB 69.226 69.226 69.040 0.186 RESID 68 (T): H 9.226 9.226 8.719 0.507 RESID 69 (N): N 122.679 122.679 122.464 0.215 RESID 69 (N): HA 4.290 4.290 4.559 -0.269 RESID 69 (N): CA 54.466 54.466 53.705 0.761 RESID 69 (N): CB 38.731 38.731 37.089 1.642 RESID 69 (N): H 9.097 9.097 8.545 0.552 RESID 70 (P): HA 4.869 4.869 4.672 0.197 RESID 70 (P): C 177.239 177.239 175.862 1.377 RESID 70 (P): CA 63.057 63.057 62.442 0.615 RESID 70 (P): CB 32.153 32.153 33.182 -1.029 RESID 71 (S): N 115.373 115.373 114.760 0.613 RESID 71 (S): HA 4.620 4.620 4.688 -0.068 RESID 71 (S): C 175.966 175.966 175.289 0.677 RESID 71 (S): CA 56.624 56.624 56.761 -0.137 RESID 71 (S): CB 65.562 65.562 65.924 -0.362 RESID 71 (S): H 8.932 8.932 8.307 0.625 RESID 72 (A): N 124.008 124.008 126.442 -2.434 RESID 72 (A): HA 3.763 3.763 3.966 -0.203 RESID 72 (A): C 179.550 179.550 179.407 0.143 RESID 72 (A): CA 55.970 55.970 55.487 0.483 RESID 72 (A): CB 17.873 17.873 18.263 -0.390 RESID 72 (A): H 9.235 9.235 8.909 0.326 RESID 73 (D): N 116.584 116.584 117.540 -0.956 RESID 73 (D): HA 4.330 4.330 4.508 -0.178 RESID 73 (D): C 179.219 179.219 178.374 0.845 RESID 73 (D): CA 57.583 57.583 56.807 0.776 RESID 73 (D): CB 40.300 40.300 40.517 -0.217 RESID 73 (D): H 8.277 8.277 8.735 -0.458 RESID 74 (E): N 122.057 122.057 120.276 1.781 RESID 74 (E): HA 4.015 4.015 4.102 -0.087 RESID 74 (E): C 180.045 180.045 179.064 0.981 RESID 74 (E): CA 59.199 59.199 59.107 0.092 RESID 74 (E): CB 30.074 30.074 29.705 0.369 RESID 74 (E): H 7.925 7.925 8.528 -0.603 RESID 75 (V): N 120.141 120.141 120.139 0.002 RESID 75 (V): HA 3.681 3.681 3.813 -0.132 RESID 75 (V): C 177.008 177.008 177.644 -0.636 RESID 75 (V): CA 67.172 67.172 66.793 0.379 RESID 75 (V): CB 31.237 31.237 31.605 -0.368 RESID 75 (V): H 7.885 7.885 8.710 -0.825 RESID 76 (K): N 118.715 118.715 120.174 -1.459 RESID 76 (K): HA 3.827 3.827 4.009 -0.182 RESID 76 (K): C 178.105 178.105 178.534 -0.429 RESID 76 (K): CA 60.397 60.397 59.754 0.643 RESID 76 (K): CB 32.405 32.405 32.338 0.067 RESID 76 (K): H 8.298 8.298 7.541 0.757 RESID 77 (A): N 118.993 118.993 120.766 -1.773 RESID 77 (A): HA 4.031 4.031 4.035 -0.004 RESID 77 (A): C 180.450 180.450 179.424 1.026 RESID 77 (A): CA 54.820 54.820 55.104 -0.284 RESID 77 (A): CB 18.200 18.200 18.409 -0.209 RESID 77 (A): H 7.985 7.985 7.972 0.013 RESID 78 (K): N 119.952 119.952 117.756 2.196 RESID 78 (K): HA 3.975 3.975 3.975 -0.000 RESID 78 (K): C 177.949 177.949 178.451 -0.502 RESID 78 (K): CA 58.079 58.079 57.546 0.533 RESID 78 (K): CB 31.342 31.342 31.799 -0.457 RESID 78 (K): H 7.480 7.480 7.737 -0.257 RESID 79 (L): N 118.729 118.729 121.771 -3.042 RESID 79 (L): HA 4.036 4.036 4.222 -0.186 RESID 79 (L): C 180.234 180.234 177.916 2.318 RESID 79 (L): CA 58.096 58.096 57.984 0.112 RESID 79 (L): CB 41.776 41.776 41.851 -0.075 RESID 79 (L): H 8.075 8.075 8.125 -0.050 RESID 80 (V): N 118.567 118.567 113.776 4.791 RESID 80 (V): HA 3.733 3.733 3.385 0.348 RESID 80 (V): C 178.390 178.390 177.280 1.110 RESID 80 (V): CA 65.895 65.895 66.284 -0.389 RESID 80 (V): CB 31.961 31.961 31.322 0.639 RESID 80 (V): H 7.867 7.867 7.931 -0.064 RESID 81 (K): N 121.106 121.106 118.717 2.389 RESID 81 (K): HA 4.092 4.092 4.107 -0.015 RESID 81 (K): C 179.434 179.434 178.323 1.111 RESID 81 (K): CA 58.943 58.943 58.943 0.000 RESID 81 (K): CB 32.497 32.497 32.394 0.103 RESID 81 (K): H 7.565 7.565 7.472 0.093 RESID 82 (I): N 117.365 117.365 114.629 2.736 RESID 82 (I): HA 3.953 3.953 4.063 -0.110 RESID 82 (I): C 177.482 177.482 177.313 0.169 RESID 82 (I): CA 63.598 63.598 62.585 1.013 RESID 82 (I): CB 38.372 38.372 37.941 0.431 RESID 82 (I): H 8.124 8.124 7.577 0.547 RESID 83 (A): N 123.334 123.334 121.145 2.189 RESID 83 (A): HA 4.279 4.279 4.325 -0.046 RESID 83 (A): C 179.104 179.104 179.335 -0.231 RESID 83 (A): CA 53.851 53.851 53.721 0.130 RESID 83 (A): CB 18.769 18.769 19.910 -1.141 RESID 83 (A): H 7.867 7.867 8.126 -0.259 RESID 84 (G): N 105.962 105.962 107.841 -1.879 RESID 84 (G): C 174.779 174.779 174.746 0.033 RESID 84 (G): CA 45.847 45.847 45.994 -0.147 RESID 84 (G): H 8.019 8.019 8.456 -0.437 RESID 85 (L): N 120.702 120.702 122.007 -1.305 RESID 85 (L): HA 4.275 4.275 4.661 -0.386 RESID 85 (L): C 177.609 177.609 178.054 -0.445 RESID 85 (L): CA 55.511 55.511 53.568 1.943 RESID 85 (L): CB 42.449 42.449 42.828 -0.379 RESID 85 (L): H 7.727 7.727 7.693 0.034 RESID 86 (E): N 120.386 120.386 118.287 2.099 RESID 86 (E): HA 4.154 4.154 3.883 0.271 RESID 86 (E): C 176.359 176.359 176.866 -0.507 RESID 86 (E): CA 56.941 56.941 58.562 -1.621 RESID 86 (E): CB 30.180 30.180 28.760 1.420 RESID 86 (E): H 8.238 8.238 9.069 -0.831 RESID 87 (H): N 119.393 119.393 116.748 2.645 RESID 87 (H): HA 4.590 4.590 4.382 0.208 RESID 87 (H): C 174.000 174.000 175.388 -1.388 RESID 87 (H): CA 56.146 56.146 57.567 -1.421 RESID 87 (H): CB 30.335 30.335 30.392 -0.057 RESID 87 (H): H 8.177 8.177 8.214 -0.037 N HA C CA CB H RESID 3 (T): 4.067 0.028 -0.401 0.015 0.826 0.653 RESID 4 (A): -2.403 -0.198 0.433 0.431 0.269 -0.100 RESID 5 (A): -3.052 -0.107 -0.542 -0.810 -0.076 -0.158 RESID 6 (L): -1.386 -0.135 -0.387 1.407 0.485 -0.190 RESID 7 (T): -1.998 0.230 -1.075 -1.013 2.200 -0.562 RESID 8 (I): -2.326 -0.198 -1.935 -0.544 -0.570 -0.088 RESID 9 (Y): 0.701 0.726 1.772 -0.869 0.704 0.409 RESID 10 (T): -2.358 0.194 0.594 0.633 0.003 0.451 RESID 11 (T): -6.418 0.336 2.536 0.022 1.902 -1.092 RESID 12 (S): 1.583 -0.306 -0.638 1.431 -0.538 0.635 RESID 13 (W): -3.884 0.047 -0.020 0.258 1.542 -0.461 RESID 14 (C): 1.285 -0.268 ----- -4.161 15.974 -1.071 RESID 16 (Y): ----- -0.035 0.324 1.536 1.121 ----- RESID 17 (C): -1.871 -0.204 -1.997 5.637 7.876 0.830 RESID 18 (L): -3.184 0.096 -0.258 0.682 0.155 -0.515 RESID 19 (R): -0.149 0.036 0.425 -0.147 -0.175 -0.078 RESID 20 (L): 2.292 -0.058 0.029 0.068 -0.934 0.650 RESID 21 (K): -0.059 -0.497 0.103 2.141 -0.042 -0.457 RESID 22 (T): 2.527 -0.400 0.344 1.681 0.550 -0.227 RESID 23 (A): 0.585 0.113 1.413 0.128 0.694 0.424 RESID 24 (L): 1.561 0.068 0.314 0.876 -1.752 0.532 RESID 25 (T): 2.605 0.070 1.375 0.289 0.151 0.241 RESID 26 (A): 2.807 -0.037 -0.020 0.520 -0.231 0.092 RESID 27 (N): 0.300 -0.112 -1.968 0.753 1.137 -0.056 RESID 28 (R): -0.039 -0.079 -0.049 0.380 -0.699 0.160 RESID 29 (I): 0.191 -0.078 0.239 -0.793 0.500 -0.248 RESID 30 (A): -0.301 -0.338 0.696 0.086 -0.159 -0.246 RESID 31 (Y): -4.647 0.050 0.000 0.393 0.615 -0.316 RESID 32 (D): 1.288 0.040 0.548 0.424 -1.456 -0.304 RESID 33 (E): 2.140 -0.173 -1.099 -0.214 0.673 0.447 RESID 34 (V): 3.912 0.078 -3.652 -0.616 2.059 0.207 RESID 35 (D): 2.158 0.567 1.195 4.582 1.248 -0.399 RESID 36 (I): 3.992 0.350 -0.003 -0.133 0.433 0.961 RESID 37 (E): 3.086 0.236 -0.714 0.107 -0.124 0.453 RESID 38 (H): 0.206 0.156 -0.855 -2.305 -0.628 -0.669 RESID 39 (N): -0.104 -0.099 -2.229 0.458 -0.663 -0.823 RESID 40 (R): 2.422 -0.226 1.287 1.027 0.648 -0.220 RESID 41 (A): -1.044 0.047 1.594 0.129 -0.100 0.067 RESID 42 (A): 2.757 0.076 -0.055 0.412 1.440 -0.386 RESID 43 (A): -0.467 -0.421 -0.288 1.216 -0.338 0.531 RESID 44 (E): -2.208 -0.219 0.999 0.508 -0.178 0.007 RESID 45 (F): 0.755 -0.060 1.172 0.488 -1.040 0.520 RESID 46 (V): 4.218 -0.357 0.970 1.725 0.490 0.797 RESID 47 (G): -1.459 ----- 1.216 -0.225 ----- 0.481 RESID 48 (S): 1.483 0.037 0.479 0.300 -0.412 0.592 RESID 49 (V): 1.463 0.512 0.471 -1.179 0.402 -0.128 RESID 50 (N): 1.633 0.417 0.430 -1.102 -0.878 -0.184 RESID 51 (G): 3.832 ----- 0.909 2.038 ----- -0.209 RESID 52 (G): -2.194 ----- 0.494 -0.992 ----- 0.408 RESID 53 (N): 0.087 0.009 0.531 0.688 0.960 -0.782 RESID 54 (R): 6.358 -0.436 -0.500 -0.425 -4.791 0.351 RESID 55 (T): -0.465 -0.579 -2.574 2.341 -1.728 -1.523 RESID 56 (V): -5.783 0.641 ----- -8.984 3.901 -0.278 RESID 57 (P): ----- 0.718 1.315 -0.536 4.112 ----- RESID 58 (T): -0.790 -0.250 -0.605 1.792 0.172 -0.633 RESID 59 (V): -0.363 0.083 -0.192 1.032 -0.851 0.268 RESID 60 (K): -3.071 -0.037 -0.279 0.142 2.718 0.362 RESID 61 (F): 2.740 -0.548 0.337 1.001 0.410 -0.301 RESID 62 (A): 0.231 -0.025 0.031 0.220 0.654 0.727 RESID 63 (D): -3.327 -0.035 -0.229 -0.865 -0.517 -0.431 RESID 64 (G): 1.369 ----- -0.479 -0.141 ----- 0.543 RESID 65 (S): 0.807 0.026 -0.572 -0.664 1.101 0.216 RESID 66 (T): -9.577 0.614 1.458 -0.629 1.819 -0.130 RESID 67 (L): -8.505 0.064 0.186 0.946 1.624 -0.544 RESID 68 (T): 0.928 -0.028 -1.551 0.099 0.186 0.507 RESID 69 (N): 0.215 -0.269 ----- 0.761 1.642 0.552 RESID 70 (P): ----- 0.197 1.377 0.615 -1.029 ----- RESID 71 (S): 0.613 -0.068 0.677 -0.137 -0.362 0.625 RESID 72 (A): -2.434 -0.203 0.143 0.483 -0.390 0.326 RESID 73 (D): -0.956 -0.178 0.845 0.776 -0.217 -0.458 RESID 74 (E): 1.781 -0.087 0.981 0.092 0.369 -0.603 RESID 75 (V): 0.002 -0.132 -0.636 0.379 -0.368 -0.825 RESID 76 (K): -1.459 -0.182 -0.429 0.643 0.067 0.757 RESID 77 (A): -1.773 -0.004 1.026 -0.284 -0.209 0.013 RESID 78 (K): 2.196 -0.000 -0.502 0.533 -0.457 -0.257 RESID 79 (L): -3.042 -0.186 2.318 0.112 -0.075 -0.050 RESID 80 (V): 4.791 0.348 1.110 -0.389 0.639 -0.064 RESID 81 (K): 2.389 -0.015 1.111 0.000 0.103 0.093 RESID 82 (I): 2.736 -0.110 0.169 1.013 0.431 0.547 RESID 83 (A): 2.189 -0.046 -0.231 0.130 -1.141 -0.259 RESID 84 (G): -1.879 ----- 0.033 -0.147 ----- -0.437 RESID 85 (L): -1.305 -0.386 -0.445 1.943 -0.379 0.034 RESID 86 (E): 2.099 0.271 -0.507 -1.621 1.420 -0.831 RESID 87 (H): 2.645 0.208 -1.388 -1.421 -0.057 -0.037 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 81 Average Difference: -0.046 +/- 2.850 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 90 Average Difference: -0.003 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 82 Average Difference: -0.085 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.602 ppm Count: 85 Average Difference: -0.199 +/- 1.599 ppm DATA CS_STAT_INFO CB RMS: 2.338 ppm Count: 80 Average Difference: -0.541 +/- 2.289 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 81 Average Difference: 0.014 +/- 0.512 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.142 0.053 RESID 2 (V): C 175.805 175.805 176.034 -0.229 RESID 2 (V): CA 62.388 62.388 62.944 -0.556 RESID 2 (V): CB 32.777 32.777 32.042 0.735 RESID 3 (T): N 119.229 119.229 108.383 10.846 RESID 3 (T): HA 4.259 4.259 4.020 0.239 RESID 3 (T): C 173.761 173.761 173.799 -0.038 RESID 3 (T): CA 61.673 61.673 62.031 -0.358 RESID 3 (T): CB 69.846 69.846 69.415 0.431 RESID 3 (T): H 8.256 8.256 7.356 0.900 RESID 4 (A): N 126.635 126.635 125.892 0.743 RESID 4 (A): HA 4.154 4.154 4.452 -0.298 RESID 4 (A): C 177.002 177.002 177.163 -0.161 RESID 4 (A): CA 52.159 52.159 51.394 0.765 RESID 4 (A): CB 19.512 19.512 20.349 -0.837 RESID 4 (A): H 8.367 8.367 9.128 -0.761 RESID 5 (A): N 123.621 123.621 123.435 0.186 RESID 5 (A): HA 4.267 4.267 4.249 0.018 RESID 5 (A): C 176.288 176.288 176.513 -0.225 RESID 5 (A): CA 52.894 52.894 52.814 0.080 RESID 5 (A): CB 19.494 19.494 18.917 0.577 RESID 5 (A): H 8.374 8.374 8.721 -0.347 RESID 6 (L): N 115.731 115.731 113.471 2.260 RESID 6 (L): HA 4.648 4.648 5.395 -0.747 RESID 6 (L): C 175.007 175.007 175.225 -0.218 RESID 6 (L): CA 54.263 54.263 52.214 2.049 RESID 6 (L): CB 44.224 44.224 43.502 0.722 RESID 6 (L): H 7.478 7.478 7.411 0.067 RESID 7 (T): N 119.383 119.383 120.807 -1.424 RESID 7 (T): HA 4.906 4.906 5.036 -0.130 RESID 7 (T): C 172.657 172.657 173.926 -1.269 RESID 7 (T): CA 61.586 61.586 61.960 -0.374 RESID 7 (T): CB 70.917 70.917 69.391 1.526 RESID 7 (T): H 8.342 8.342 8.905 -0.563 RESID 8 (I): N 124.711 124.711 126.763 -2.052 RESID 8 (I): HA 4.575 4.575 4.411 0.164 RESID 8 (I): C 172.650 172.650 174.539 -1.889 RESID 8 (I): CA 59.206 59.206 60.348 -1.142 RESID 8 (I): CB 40.150 40.150 39.913 0.237 RESID 8 (I): H 9.050 9.050 8.979 0.071 RESID 9 (Y): N 128.517 128.517 127.125 1.392 RESID 9 (Y): HA 5.425 5.425 4.616 0.809 RESID 9 (Y): C 176.445 176.445 174.546 1.899 RESID 9 (Y): CA 57.397 57.397 57.995 -0.598 RESID 9 (Y): CB 39.232 39.232 38.373 0.859 RESID 9 (Y): H 9.094 9.094 9.210 -0.116 RESID 10 (T): N 112.214 112.214 113.470 -1.256 RESID 10 (T): HA 4.778 4.778 4.602 0.176 RESID 10 (T): C 173.410 173.410 173.127 0.283 RESID 10 (T): CA 59.893 59.893 60.077 -0.184 RESID 10 (T): CB 72.063 72.063 71.920 0.143 RESID 10 (T): H 8.824 8.824 8.231 0.593 RESID 11 (T): N 103.866 103.866 112.117 -8.251 RESID 11 (T): HA 4.585 4.585 4.439 0.146 RESID 11 (T): C 176.335 176.335 174.773 1.562 RESID 11 (T): CA 60.389 60.389 59.421 0.968 RESID 11 (T): CB 72.584 72.584 70.356 2.228 RESID 11 (T): H 6.667 6.667 7.731 -1.064 RESID 12 (S): N 116.991 116.991 114.503 2.488 RESID 12 (S): HA 4.134 4.134 4.573 -0.439 RESID 12 (S): C 174.863 174.863 174.537 0.326 RESID 12 (S): CA 61.183 61.183 59.765 1.418 RESID 12 (S): CB 62.845 62.845 63.253 -0.408 RESID 12 (S): H 9.561 9.561 8.346 1.215 RESID 13 (W): N 117.675 117.675 121.062 -3.387 RESID 13 (W): HA 4.775 4.775 4.768 0.007 RESID 13 (W): C 175.144 175.144 176.484 -1.340 RESID 13 (W): CA 54.555 54.555 56.320 -1.765 RESID 13 (W): CB 28.292 28.292 28.695 -0.403 RESID 13 (W): H 6.996 6.996 7.623 -0.627 RESID 14 (C): N 120.513 120.513 115.728 4.785 RESID 14 (C): HA 4.498 4.498 5.086 -0.588 RESID 14 (C): CA 53.859 53.859 57.045 -3.186 RESID 14 (C): CB 44.419 44.419 30.085 14.334 RESID 14 (C): H 6.755 6.755 7.463 -0.708 RESID 16 (Y): HA 4.377 4.377 4.187 0.190 RESID 16 (Y): C 177.495 177.495 176.787 0.708 RESID 16 (Y): CA 60.662 60.662 59.094 1.567 RESID 16 (Y): CB 37.852 37.852 36.628 1.224 RESID 17 (C): N 114.160 114.160 115.953 -1.793 RESID 17 (C): HA 3.923 3.923 4.016 -0.093 RESID 17 (C): C 174.680 174.680 176.547 -1.867 RESID 17 (C): CA 65.302 65.302 59.211 6.091 RESID 17 (C): CB 33.986 33.986 26.277 7.709 RESID 17 (C): H 8.495 8.495 7.556 0.939 RESID 18 (L): N 119.295 119.295 122.717 -3.422 RESID 18 (L): HA 4.031 4.031 4.037 -0.006 RESID 18 (L): C 179.001 179.001 178.511 0.490 RESID 18 (L): CA 58.234 58.234 57.358 0.875 RESID 18 (L): CB 41.205 41.205 41.593 -0.388 RESID 18 (L): H 7.311 7.311 7.864 -0.553 RESID 19 (R): N 119.771 119.771 119.283 0.488 RESID 19 (R): HA 3.998 3.998 4.023 -0.025 RESID 19 (R): C 178.949 178.949 178.746 0.203 RESID 19 (R): CA 59.597 59.597 58.917 0.680 RESID 19 (R): CB 30.006 30.006 29.182 0.824 RESID 19 (R): H 7.469 7.469 7.528 -0.059 RESID 20 (L): N 120.802 120.802 120.550 0.252 RESID 20 (L): HA 4.097 4.097 4.095 0.002 RESID 20 (L): C 177.928 177.928 177.833 0.095 RESID 20 (L): CA 57.757 57.757 57.697 0.060 RESID 20 (L): CB 40.940 40.940 41.707 -0.767 RESID 20 (L): H 8.150 8.150 7.561 0.589 RESID 21 (K): N 117.910 117.910 119.133 -1.223 RESID 21 (K): HA 3.280 3.280 3.563 -0.283 RESID 21 (K): C 178.851 178.851 178.661 0.190 RESID 21 (K): CA 61.353 61.353 59.718 1.635 RESID 21 (K): CB 31.698 31.698 31.991 -0.293 RESID 21 (K): H 7.854 7.854 8.049 -0.195 RESID 22 (T): N 115.451 115.451 115.548 -0.097 RESID 22 (T): HA 3.889 3.889 4.178 -0.289 RESID 22 (T): C 176.571 176.571 176.223 0.348 RESID 22 (T): CA 66.849 66.849 66.142 0.707 RESID 22 (T): CB 68.793 68.793 68.540 0.253 RESID 22 (T): H 8.125 8.125 7.869 0.256 RESID 23 (A): N 125.218 125.218 124.864 0.354 RESID 23 (A): HA 4.274 4.274 4.110 0.164 RESID 23 (A): C 180.948 180.948 179.774 1.174 RESID 23 (A): CA 55.003 55.003 55.162 -0.159 RESID 23 (A): CB 18.842 18.842 18.088 0.754 RESID 23 (A): H 7.892 7.892 7.694 0.198 RESID 24 (L): N 120.007 120.007 117.279 2.728 RESID 24 (L): HA 4.018 4.018 3.980 0.038 RESID 24 (L): C 179.738 179.738 179.227 0.511 RESID 24 (L): CA 58.807 58.807 57.821 0.986 RESID 24 (L): CB 39.814 39.814 41.407 -1.593 RESID 24 (L): H 8.775 8.775 8.686 0.089 RESID 25 (T): N 118.777 118.777 116.198 2.579 RESID 25 (T): HA 4.175 4.175 4.173 0.002 RESID 25 (T): C 178.539 178.539 177.132 1.407 RESID 25 (T): CA 67.138 67.138 66.457 0.681 RESID 25 (T): CB 68.679 68.679 68.525 0.154 RESID 25 (T): H 8.636 8.636 7.617 1.018 RESID 26 (A): N 126.122 126.122 124.175 1.947 RESID 26 (A): HA 4.188 4.188 4.212 -0.024 RESID 26 (A): C 178.536 178.536 178.887 -0.351 RESID 26 (A): CA 55.134 55.134 54.546 0.588 RESID 26 (A): CB 17.887 17.887 18.264 -0.377 RESID 26 (A): H 8.357 8.357 8.188 0.169 RESID 27 (N): N 114.755 114.755 115.452 -0.697 RESID 27 (N): HA 4.697 4.697 4.786 -0.089 RESID 27 (N): C 172.751 172.751 174.712 -1.961 RESID 27 (N): CA 53.712 53.712 53.394 0.318 RESID 27 (N): CB 40.648 40.648 39.227 1.421 RESID 27 (N): H 7.456 7.456 7.777 -0.321 RESID 28 (R): N 115.444 115.444 117.794 -2.350 RESID 28 (R): HA 3.934 3.934 3.989 -0.055 RESID 28 (R): C 175.075 175.075 174.389 0.686 RESID 28 (R): CA 57.091 57.091 57.316 -0.225 RESID 28 (R): CB 26.393 26.393 28.064 -1.671 RESID 28 (R): H 8.183 8.183 7.576 0.607 RESID 29 (I): N 120.976 120.976 119.570 1.406 RESID 29 (I): HA 4.079 4.079 4.229 -0.150 RESID 29 (I): C 175.050 175.050 174.815 0.235 RESID 29 (I): CA 60.664 60.664 60.872 -0.208 RESID 29 (I): CB 38.695 38.695 38.517 0.178 RESID 29 (I): H 8.004 8.004 8.410 -0.406 RESID 30 (A): N 131.099 131.099 131.676 -0.577 RESID 30 (A): HA 4.168 4.168 4.306 -0.138 RESID 30 (A): C 176.360 176.360 175.733 0.627 RESID 30 (A): CA 51.819 51.819 51.791 0.028 RESID 30 (A): CB 19.641 19.641 19.646 -0.005 RESID 30 (A): H 8.329 8.329 8.422 -0.093 RESID 31 (Y): N 114.363 114.363 119.943 -5.580 RESID 31 (Y): HA 5.133 5.133 4.819 0.314 RESID 31 (Y): C 173.470 173.470 174.113 -0.643 RESID 31 (Y): CA 55.522 55.522 55.737 -0.215 RESID 31 (Y): CB 41.184 41.184 40.636 0.548 RESID 31 (Y): H 7.509 7.509 7.718 -0.209 RESID 32 (D): N 120.754 120.754 123.479 -2.725 RESID 32 (D): HA 4.926 4.926 4.920 0.006 RESID 32 (D): C 174.611 174.611 175.172 -0.561 RESID 32 (D): CA 52.875 52.875 53.711 -0.836 RESID 32 (D): CB 42.843 42.843 43.445 -0.602 RESID 32 (D): H 8.517 8.517 8.303 0.214 RESID 33 (E): N 124.650 124.650 121.829 2.821 RESID 33 (E): HA 5.205 5.205 5.275 -0.070 RESID 33 (E): C 175.049 175.049 175.783 -0.734 RESID 33 (E): CA 54.489 54.489 54.568 -0.079 RESID 33 (E): CB 32.425 32.425 31.602 0.823 RESID 33 (E): H 8.836 8.836 8.590 0.246 RESID 34 (V): N 128.112 128.112 121.148 6.964 RESID 34 (V): HA 4.062 4.062 4.084 -0.022 RESID 34 (V): C 173.620 173.620 177.048 -3.428 RESID 34 (V): CA 61.427 61.427 61.320 0.107 RESID 34 (V): CB 34.690 34.690 32.554 2.136 RESID 34 (V): H 8.615 8.615 8.250 0.365 RESID 35 (D): N 127.319 127.319 123.484 3.835 RESID 35 (D): HA 4.937 4.937 4.150 0.787 RESID 35 (D): C 179.260 179.260 177.326 1.934 RESID 35 (D): CA 61.428 61.428 55.999 5.429 RESID 35 (D): CB 41.858 41.858 40.070 1.788 RESID 35 (D): H 8.458 8.458 8.807 -0.349 RESID 36 (I): N 119.537 119.537 115.967 3.570 RESID 36 (I): HA 4.360 4.360 3.947 0.413 RESID 36 (I): C 176.943 176.943 177.672 -0.729 RESID 36 (I): CA 63.681 63.681 63.544 0.137 RESID 36 (I): CB 37.637 37.637 37.142 0.495 RESID 36 (I): H 8.833 8.833 7.718 1.115 RESID 37 (E): N 122.074 122.074 119.453 2.621 RESID 37 (E): HA 4.131 4.131 3.740 0.391 RESID 37 (E): C 177.224 177.224 177.521 -0.297 RESID 37 (E): CA 58.503 58.503 58.853 -0.350 RESID 37 (E): CB 29.312 29.312 29.416 -0.104 RESID 37 (E): H 8.815 8.815 8.288 0.527 RESID 38 (H): N 114.611 114.611 110.964 3.647 RESID 38 (H): HA 4.846 4.846 4.924 -0.078 RESID 38 (H): C 174.168 174.168 173.937 0.231 RESID 38 (H): CA 55.189 55.189 54.320 0.869 RESID 38 (H): CB 30.936 30.936 30.169 0.767 RESID 38 (H): H 7.661 7.661 7.646 0.015 RESID 39 (N): N 117.944 117.944 119.099 -1.155 RESID 39 (N): HA 4.900 4.900 4.908 -0.008 RESID 39 (N): C 173.626 173.626 175.443 -1.817 RESID 39 (N): CA 52.634 52.634 52.435 0.199 RESID 39 (N): CB 39.436 39.436 40.524 -1.088 RESID 39 (N): H 7.095 7.095 7.418 -0.323 RESID 40 (R): N 126.603 126.603 126.151 0.452 RESID 40 (R): HA 4.142 4.142 4.235 -0.093 RESID 40 (R): C 178.292 178.292 177.050 1.242 RESID 40 (R): CA 59.371 59.371 58.903 0.468 RESID 40 (R): CB 29.919 29.919 29.932 -0.013 RESID 40 (R): H 8.750 8.750 8.874 -0.124 RESID 41 (A): N 122.148 122.148 122.378 -0.230 RESID 41 (A): HA 4.202 4.202 4.176 0.026 RESID 41 (A): C 181.236 181.236 179.163 2.073 RESID 41 (A): CA 55.076 55.076 54.806 0.270 RESID 41 (A): CB 17.795 17.795 17.988 -0.193 RESID 41 (A): H 8.460 8.460 8.433 0.027 RESID 42 (A): N 122.394 122.394 118.785 3.609 RESID 42 (A): HA 4.224 4.224 4.174 0.050 RESID 42 (A): C 178.949 178.949 178.685 0.264 RESID 42 (A): CA 54.423 54.423 53.786 0.637 RESID 42 (A): CB 19.786 19.786 18.410 1.376 RESID 42 (A): H 7.973 7.973 8.416 -0.443 RESID 43 (A): N 120.965 120.965 121.686 -0.721 RESID 43 (A): HA 3.788 3.788 4.129 -0.341 RESID 43 (A): C 179.994 179.994 179.509 0.485 RESID 43 (A): CA 56.189 56.189 54.906 1.283 RESID 43 (A): CB 18.033 18.033 18.137 -0.104 RESID 43 (A): H 8.170 8.170 7.648 0.522 RESID 44 (E): N 117.052 117.052 119.180 -2.128 RESID 44 (E): HA 3.953 3.953 4.107 -0.154 RESID 44 (E): C 179.698 179.698 178.509 1.189 RESID 44 (E): CA 58.934 58.934 59.252 -0.319 RESID 44 (E): CB 29.126 29.126 29.650 -0.524 RESID 44 (E): H 8.240 8.240 8.184 0.056 RESID 45 (F): N 122.282 122.282 119.153 3.129 RESID 45 (F): HA 4.232 4.232 4.280 -0.048 RESID 45 (F): C 177.994 177.994 176.959 1.035 RESID 45 (F): CA 61.170 61.170 60.830 0.340 RESID 45 (F): CB 38.225 38.225 38.975 -0.750 RESID 45 (F): H 8.068 8.068 7.444 0.624 RESID 46 (V): N 120.442 120.442 118.811 1.631 RESID 46 (V): HA 2.908 2.908 3.278 -0.370 RESID 46 (V): C 178.852 178.852 177.859 0.993 RESID 46 (V): CA 67.186 67.186 66.405 0.781 RESID 46 (V): CB 31.143 31.143 30.993 0.150 RESID 46 (V): H 8.363 8.363 7.476 0.887 RESID 47 (G): N 105.864 105.864 106.477 -0.613 RESID 47 (G): C 176.759 176.759 175.604 1.155 RESID 47 (G): CA 46.690 46.690 46.818 -0.128 RESID 47 (G): H 8.187 8.187 7.700 0.487 RESID 48 (S): N 118.796 118.796 116.153 2.643 RESID 48 (S): HA 4.201 4.201 4.176 0.025 RESID 48 (S): C 176.571 176.571 176.099 0.472 RESID 48 (S): CA 61.440 61.440 60.610 0.830 RESID 48 (S): CB 62.661 62.661 63.073 -0.412 RESID 48 (S): H 8.045 8.045 7.497 0.548 RESID 49 (V): N 114.967 114.967 116.406 -1.439 RESID 49 (V): HA 4.356 4.356 3.828 0.528 RESID 49 (V): C 175.807 175.807 176.504 -0.697 RESID 49 (V): CA 62.064 62.064 63.705 -1.641 RESID 49 (V): CB 31.110 31.110 31.567 -0.457 RESID 49 (V): H 7.040 7.040 7.179 -0.139 RESID 50 (N): N 119.765 119.765 120.110 -0.345 RESID 50 (N): HA 5.134 5.134 4.751 0.383 RESID 50 (N): C 176.473 176.473 174.503 1.970 RESID 50 (N): CA 53.454 53.454 52.623 0.831 RESID 50 (N): CB 40.815 40.815 39.806 1.008 RESID 50 (N): H 7.364 7.364 8.124 -0.760 RESID 51 (G): N 110.407 110.407 109.665 0.742 RESID 51 (G): C 174.967 174.967 175.133 -0.166 RESID 51 (G): CA 47.543 47.543 45.024 2.519 RESID 51 (G): H 8.546 8.546 8.543 0.003 RESID 52 (G): N 106.482 106.482 115.302 -8.820 RESID 52 (G): C 174.134 174.134 174.756 -0.622 RESID 52 (G): CA 44.424 44.424 45.574 -1.150 RESID 52 (G): H 8.810 8.810 8.675 0.135 RESID 53 (N): N 119.129 119.129 124.583 -5.454 RESID 53 (N): HA 4.738 4.738 4.792 -0.054 RESID 53 (N): C 174.828 174.828 174.932 -0.104 RESID 53 (N): CA 52.654 52.654 52.623 0.031 RESID 53 (N): CB 40.237 40.237 38.638 1.599 RESID 53 (N): H 7.330 7.330 8.268 -0.938 RESID 54 (R): N 125.094 125.094 125.455 -0.361 RESID 54 (R): HA 4.134 4.134 4.319 -0.185 RESID 54 (R): C 174.863 174.863 175.471 -0.608 RESID 54 (R): CA 55.132 55.132 55.966 -0.834 RESID 54 (R): CB 27.409 27.409 29.849 -2.440 RESID 54 (R): H 8.826 8.826 8.636 0.190 RESID 55 (T): N 117.920 117.920 119.944 -2.024 RESID 55 (T): HA 4.020 4.020 4.339 -0.319 RESID 55 (T): C 172.459 172.459 175.974 -3.515 RESID 55 (T): CA 63.451 63.451 63.846 -0.395 RESID 55 (T): CB 69.158 69.158 69.208 -0.050 RESID 55 (T): H 6.994 6.994 8.144 -1.150 RESID 56 (V): N 117.300 117.300 126.945 -9.645 RESID 56 (V): HA 4.735 4.735 3.995 0.740 RESID 56 (V): CA 56.872 56.872 66.909 -10.037 RESID 56 (V): CB 34.378 34.378 30.134 4.244 RESID 56 (V): H 8.172 8.172 8.812 -0.640 RESID 57 (P): HA 5.350 5.350 4.895 0.455 RESID 57 (P): C 176.879 176.879 175.779 1.100 RESID 57 (P): CA 62.246 62.246 62.285 -0.039 RESID 57 (P): CB 34.293 34.293 29.316 4.977 RESID 58 (T): N 120.440 120.440 119.311 1.129 RESID 58 (T): HA 5.042 5.042 5.258 -0.216 RESID 58 (T): C 172.321 172.321 172.859 -0.538 RESID 58 (T): CA 63.449 63.449 62.220 1.229 RESID 58 (T): CB 71.892 71.892 71.914 -0.022 RESID 58 (T): H 7.948 7.948 8.820 -0.872 RESID 59 (V): N 126.444 126.444 124.737 1.707 RESID 59 (V): HA 5.095 5.095 5.101 -0.006 RESID 59 (V): C 173.176 173.176 173.157 0.019 RESID 59 (V): CA 60.133 60.133 59.561 0.572 RESID 59 (V): CB 34.117 34.117 36.099 -1.982 RESID 59 (V): H 9.428 9.428 9.248 0.180 RESID 60 (K): N 126.183 126.183 128.130 -1.947 RESID 60 (K): HA 5.379 5.379 4.900 0.479 RESID 60 (K): C 175.404 175.404 174.949 0.455 RESID 60 (K): CA 54.611 54.611 54.974 -0.363 RESID 60 (K): CB 37.601 37.601 34.694 2.907 RESID 60 (K): H 9.214 9.214 8.907 0.307 RESID 61 (F): N 126.709 126.709 123.737 2.972 RESID 61 (F): HA 4.736 4.736 5.678 -0.942 RESID 61 (F): C 178.102 178.102 177.168 0.934 RESID 61 (F): CA 58.048 58.048 56.207 1.841 RESID 61 (F): CB 41.221 41.221 42.735 -1.514 RESID 61 (F): H 9.069 9.069 8.505 0.564 RESID 62 (A): N 123.358 123.358 124.028 -0.670 RESID 62 (A): HA 4.134 4.134 4.134 0.000 RESID 62 (A): C 177.754 177.754 177.809 -0.055 RESID 62 (A): CA 54.940 54.940 54.121 0.819 RESID 62 (A): CB 19.243 19.243 18.401 0.842 RESID 62 (A): H 9.728 9.728 8.605 1.123 RESID 63 (D): N 113.412 113.412 117.922 -4.510 RESID 63 (D): HA 4.586 4.586 4.434 0.152 RESID 63 (D): C 177.032 177.032 177.573 -0.541 RESID 63 (D): CA 53.141 53.141 54.883 -1.742 RESID 63 (D): CB 40.040 40.040 40.903 -0.863 RESID 63 (D): H 7.675 7.675 8.130 -0.455 RESID 64 (G): N 109.285 109.285 104.940 4.345 RESID 64 (G): C 173.680 173.680 174.354 -0.674 RESID 64 (G): CA 45.328 45.328 45.102 0.226 RESID 64 (G): H 8.361 8.361 7.919 0.442 RESID 65 (S): N 117.733 117.733 113.625 4.108 RESID 65 (S): HA 4.567 4.567 4.936 -0.369 RESID 65 (S): C 173.595 173.595 172.824 0.771 RESID 65 (S): CA 58.964 58.964 57.169 1.794 RESID 65 (S): CB 64.637 64.637 64.287 0.350 RESID 65 (S): H 8.287 8.287 8.007 0.280 RESID 66 (T): N 106.725 106.725 114.911 -8.186 RESID 66 (T): HA 6.250 6.250 5.487 0.763 RESID 66 (T): C 175.730 175.730 173.964 1.766 RESID 66 (T): CA 59.494 59.494 60.145 -0.651 RESID 66 (T): CB 73.049 73.049 70.826 2.223 RESID 66 (T): H 8.221 8.221 8.227 -0.006 RESID 67 (L): N 117.517 117.517 125.819 -8.302 RESID 67 (L): HA 4.868 4.868 4.877 -0.009 RESID 67 (L): C 176.030 176.030 175.775 0.255 RESID 67 (L): CA 54.768 54.768 54.592 0.177 RESID 67 (L): CB 47.406 47.406 45.290 2.116 RESID 67 (L): H 8.763 8.763 9.104 -0.341 RESID 68 (T): N 120.988 120.988 117.045 3.943 RESID 68 (T): HA 4.616 4.616 4.819 -0.203 RESID 68 (T): C 173.201 173.201 173.873 -0.672 RESID 68 (T): CA 62.802 62.802 61.612 1.190 RESID 68 (T): CB 69.226 69.226 69.512 -0.286 RESID 68 (T): H 9.226 9.226 8.153 1.073 RESID 69 (N): N 122.679 122.679 121.503 1.176 RESID 69 (N): HA 4.290 4.290 4.477 -0.187 RESID 69 (N): CA 54.466 54.466 53.830 0.636 RESID 69 (N): CB 38.731 38.731 37.312 1.419 RESID 69 (N): H 9.097 9.097 8.725 0.372 RESID 70 (P): HA 4.869 4.869 4.583 0.286 RESID 70 (P): C 177.239 177.239 176.400 0.839 RESID 70 (P): CA 63.057 63.057 62.602 0.454 RESID 70 (P): CB 32.153 32.153 32.639 -0.486 RESID 71 (S): N 115.373 115.373 116.813 -1.440 RESID 71 (S): HA 4.620 4.620 4.606 0.014 RESID 71 (S): C 175.966 175.966 176.073 -0.107 RESID 71 (S): CA 56.624 56.624 57.447 -0.823 RESID 71 (S): CB 65.562 65.562 64.420 1.142 RESID 71 (S): H 8.932 8.932 9.299 -0.367 RESID 72 (A): N 124.008 124.008 126.717 -2.709 RESID 72 (A): HA 3.763 3.763 3.961 -0.198 RESID 72 (A): C 179.550 179.550 179.512 0.038 RESID 72 (A): CA 55.970 55.970 55.600 0.370 RESID 72 (A): CB 17.873 17.873 18.401 -0.528 RESID 72 (A): H 9.235 9.235 8.864 0.371 RESID 73 (D): N 116.584 116.584 117.431 -0.847 RESID 73 (D): HA 4.330 4.330 4.337 -0.007 RESID 73 (D): C 179.219 179.219 178.393 0.826 RESID 73 (D): CA 57.583 57.583 57.537 0.046 RESID 73 (D): CB 40.300 40.300 40.730 -0.430 RESID 73 (D): H 8.277 8.277 8.858 -0.581 RESID 74 (E): N 122.057 122.057 119.890 2.167 RESID 74 (E): HA 4.015 4.015 4.044 -0.029 RESID 74 (E): C 180.045 180.045 179.209 0.836 RESID 74 (E): CA 59.199 59.199 59.143 0.056 RESID 74 (E): CB 30.074 30.074 29.724 0.350 RESID 74 (E): H 7.925 7.925 7.527 0.398 RESID 75 (V): N 120.141 120.141 120.628 -0.487 RESID 75 (V): HA 3.681 3.681 3.726 -0.045 RESID 75 (V): C 177.008 177.008 178.084 -1.076 RESID 75 (V): CA 67.172 67.172 66.803 0.369 RESID 75 (V): CB 31.237 31.237 31.702 -0.465 RESID 75 (V): H 7.885 7.885 8.229 -0.344 RESID 76 (K): N 118.715 118.715 120.048 -1.333 RESID 76 (K): HA 3.827 3.827 4.105 -0.278 RESID 76 (K): C 178.105 178.105 178.378 -0.273 RESID 76 (K): CA 60.397 60.397 58.729 1.668 RESID 76 (K): CB 32.405 32.405 31.923 0.482 RESID 76 (K): H 8.298 8.298 8.142 0.156 RESID 77 (A): N 118.993 118.993 121.825 -2.832 RESID 77 (A): HA 4.031 4.031 4.138 -0.107 RESID 77 (A): C 180.450 180.450 180.075 0.375 RESID 77 (A): CA 54.820 54.820 55.307 -0.487 RESID 77 (A): CB 18.200 18.200 18.239 -0.039 RESID 77 (A): H 7.985 7.985 8.318 -0.333 RESID 78 (K): N 119.952 119.952 118.216 1.736 RESID 78 (K): HA 3.975 3.975 3.981 -0.006 RESID 78 (K): C 177.949 177.949 178.613 -0.664 RESID 78 (K): CA 58.079 58.079 58.150 -0.071 RESID 78 (K): CB 31.342 31.342 31.715 -0.373 RESID 78 (K): H 7.480 7.480 7.997 -0.517 RESID 79 (L): N 118.729 118.729 121.375 -2.646 RESID 79 (L): HA 4.036 4.036 4.148 -0.112 RESID 79 (L): C 180.234 180.234 178.601 1.633 RESID 79 (L): CA 58.096 58.096 58.057 0.039 RESID 79 (L): CB 41.776 41.776 41.905 -0.129 RESID 79 (L): H 8.075 8.075 7.998 0.077 RESID 80 (V): N 118.567 118.567 112.919 5.648 RESID 80 (V): HA 3.733 3.733 3.951 -0.218 RESID 80 (V): C 178.390 178.390 177.176 1.214 RESID 80 (V): CA 65.895 65.895 65.293 0.602 RESID 80 (V): CB 31.961 31.961 31.744 0.217 RESID 80 (V): H 7.867 7.867 8.264 -0.397 RESID 81 (K): N 121.106 121.106 118.771 2.335 RESID 81 (K): HA 4.092 4.092 4.191 -0.099 RESID 81 (K): C 179.434 179.434 178.875 0.559 RESID 81 (K): CA 58.943 58.943 58.537 0.406 RESID 81 (K): CB 32.497 32.497 33.038 -0.541 RESID 81 (K): H 7.565 7.565 7.415 0.150 RESID 82 (I): N 117.365 117.365 115.516 1.849 RESID 82 (I): HA 3.953 3.953 4.123 -0.170 RESID 82 (I): C 177.482 177.482 177.239 0.243 RESID 82 (I): CA 63.598 63.598 62.715 0.882 RESID 82 (I): CB 38.372 38.372 37.634 0.738 RESID 82 (I): H 8.124 8.124 8.081 0.043 RESID 83 (A): N 123.334 123.334 120.511 2.823 RESID 83 (A): HA 4.279 4.279 4.685 -0.406 RESID 83 (A): C 179.104 179.104 177.162 1.942 RESID 83 (A): CA 53.851 53.851 51.606 2.245 RESID 83 (A): CB 18.769 18.769 19.362 -0.593 RESID 83 (A): H 7.867 7.867 8.370 -0.503 RESID 84 (G): N 105.962 105.962 107.262 -1.300 RESID 84 (G): C 174.779 174.779 174.963 -0.184 RESID 84 (G): CA 45.847 45.847 44.616 1.231 RESID 84 (G): H 8.019 8.019 7.372 0.647 RESID 85 (L): N 120.702 120.702 121.471 -0.769 RESID 85 (L): HA 4.275 4.275 4.220 0.055 RESID 85 (L): C 177.609 177.609 177.512 0.097 RESID 85 (L): CA 55.511 55.511 57.012 -1.501 RESID 85 (L): CB 42.449 42.449 41.926 0.523 RESID 85 (L): H 7.727 7.727 8.674 -0.947 RESID 86 (E): N 120.386 120.386 115.361 5.025 RESID 86 (E): HA 4.154 4.154 4.133 0.021 RESID 86 (E): C 176.359 176.359 176.295 0.064 RESID 86 (E): CA 56.941 56.941 58.160 -1.219 RESID 86 (E): CB 30.180 30.180 29.822 0.358 RESID 86 (E): H 8.238 8.238 8.434 -0.196 RESID 87 (H): N 119.393 119.393 119.373 0.020 RESID 87 (H): HA 4.590 4.590 4.793 -0.203 RESID 87 (H): C 174.000 174.000 174.055 -0.055 RESID 87 (H): CA 56.146 56.146 55.978 0.168 RESID 87 (H): CB 30.335 30.335 29.865 0.470 RESID 87 (H): H 8.177 8.177 7.668 0.509 N HA C CA CB H RESID 3 (T): 10.846 0.239 -0.038 -0.358 0.431 0.900 RESID 4 (A): 0.743 -0.298 -0.161 0.765 -0.837 -0.761 RESID 5 (A): 0.186 0.018 -0.225 0.080 0.577 -0.347 RESID 6 (L): 2.260 -0.747 -0.218 2.049 0.722 0.067 RESID 7 (T): -1.424 -0.130 -1.269 -0.374 1.526 -0.563 RESID 8 (I): -2.052 0.164 -1.889 -1.142 0.237 0.071 RESID 9 (Y): 1.392 0.809 1.899 -0.598 0.859 -0.116 RESID 10 (T): -1.256 0.176 0.283 -0.184 0.143 0.593 RESID 11 (T): -8.251 0.146 1.562 0.968 2.228 -1.064 RESID 12 (S): 2.488 -0.439 0.326 1.418 -0.408 1.215 RESID 13 (W): -3.387 0.007 -1.340 -1.765 -0.403 -0.627 RESID 14 (C): 4.785 -0.588 ----- -3.186 14.334 -0.708 RESID 16 (Y): ----- 0.190 0.708 1.567 1.224 ----- RESID 17 (C): -1.793 -0.093 -1.867 6.091 7.709 0.939 RESID 18 (L): -3.422 -0.006 0.490 0.875 -0.388 -0.553 RESID 19 (R): 0.488 -0.025 0.203 0.680 0.824 -0.059 RESID 20 (L): 0.252 0.002 0.095 0.060 -0.767 0.589 RESID 21 (K): -1.223 -0.283 0.190 1.635 -0.293 -0.195 RESID 22 (T): -0.097 -0.289 0.348 0.707 0.253 0.256 RESID 23 (A): 0.354 0.164 1.174 -0.159 0.754 0.198 RESID 24 (L): 2.728 0.038 0.511 0.986 -1.593 0.089 RESID 25 (T): 2.579 0.002 1.407 0.681 0.154 1.018 RESID 26 (A): 1.947 -0.024 -0.351 0.588 -0.377 0.169 RESID 27 (N): -0.697 -0.089 -1.961 0.318 1.421 -0.321 RESID 28 (R): -2.350 -0.055 0.686 -0.225 -1.671 0.607 RESID 29 (I): 1.406 -0.150 0.235 -0.208 0.178 -0.406 RESID 30 (A): -0.577 -0.138 0.627 0.028 -0.005 -0.093 RESID 31 (Y): -5.580 0.314 -0.643 -0.215 0.548 -0.209 RESID 32 (D): -2.725 0.006 -0.561 -0.836 -0.602 0.214 RESID 33 (E): 2.821 -0.070 -0.734 -0.079 0.823 0.246 RESID 34 (V): 6.964 -0.022 -3.428 0.107 2.136 0.365 RESID 35 (D): 3.835 0.787 1.934 5.429 1.788 -0.349 RESID 36 (I): 3.570 0.413 -0.729 0.137 0.495 1.115 RESID 37 (E): 2.621 0.391 -0.297 -0.350 -0.104 0.527 RESID 38 (H): 3.647 -0.078 0.231 0.869 0.767 0.015 RESID 39 (N): -1.155 -0.008 -1.817 0.199 -1.088 -0.323 RESID 40 (R): 0.452 -0.093 1.242 0.468 -0.013 -0.124 RESID 41 (A): -0.230 0.026 2.073 0.270 -0.193 0.027 RESID 42 (A): 3.609 0.050 0.264 0.637 1.376 -0.443 RESID 43 (A): -0.721 -0.341 0.485 1.283 -0.104 0.522 RESID 44 (E): -2.128 -0.154 1.189 -0.319 -0.524 0.056 RESID 45 (F): 3.129 -0.048 1.035 0.340 -0.750 0.624 RESID 46 (V): 1.631 -0.370 0.993 0.781 0.150 0.887 RESID 47 (G): -0.613 ----- 1.155 -0.128 ----- 0.487 RESID 48 (S): 2.643 0.025 0.472 0.830 -0.412 0.548 RESID 49 (V): -1.439 0.528 -0.697 -1.641 -0.457 -0.139 RESID 50 (N): -0.345 0.383 1.970 0.831 1.008 -0.760 RESID 51 (G): 0.742 ----- -0.166 2.519 ----- 0.003 RESID 52 (G): -8.820 ----- -0.622 -1.150 ----- 0.135 RESID 53 (N): -5.454 -0.054 -0.104 0.031 1.599 -0.938 RESID 54 (R): -0.361 -0.185 -0.608 -0.834 -2.440 0.190 RESID 55 (T): -2.024 -0.319 -3.515 -0.395 -0.050 -1.150 RESID 56 (V): -9.645 0.740 ----- -10.037 4.244 -0.640 RESID 57 (P): ----- 0.455 1.100 -0.039 4.977 ----- RESID 58 (T): 1.129 -0.216 -0.538 1.229 -0.022 -0.872 RESID 59 (V): 1.707 -0.006 0.019 0.572 -1.982 0.180 RESID 60 (K): -1.947 0.479 0.455 -0.363 2.907 0.307 RESID 61 (F): 2.972 -0.942 0.934 1.841 -1.514 0.564 RESID 62 (A): -0.670 0.000 -0.055 0.819 0.842 1.123 RESID 63 (D): -4.510 0.152 -0.541 -1.742 -0.863 -0.455 RESID 64 (G): 4.345 ----- -0.674 0.226 ----- 0.442 RESID 65 (S): 4.108 -0.369 0.771 1.794 0.350 0.280 RESID 66 (T): -8.186 0.763 1.766 -0.651 2.223 -0.006 RESID 67 (L): -8.302 -0.009 0.255 0.177 2.116 -0.341 RESID 68 (T): 3.943 -0.203 -0.672 1.190 -0.286 1.073 RESID 69 (N): 1.176 -0.187 ----- 0.636 1.419 0.372 RESID 70 (P): ----- 0.286 0.839 0.454 -0.486 ----- RESID 71 (S): -1.440 0.014 -0.107 -0.823 1.142 -0.367 RESID 72 (A): -2.709 -0.198 0.038 0.370 -0.528 0.371 RESID 73 (D): -0.847 -0.007 0.826 0.046 -0.430 -0.581 RESID 74 (E): 2.167 -0.029 0.836 0.056 0.350 0.398 RESID 75 (V): -0.487 -0.045 -1.076 0.369 -0.465 -0.344 RESID 76 (K): -1.333 -0.278 -0.273 1.668 0.482 0.156 RESID 77 (A): -2.832 -0.107 0.375 -0.487 -0.039 -0.333 RESID 78 (K): 1.736 -0.006 -0.664 -0.071 -0.373 -0.517 RESID 79 (L): -2.646 -0.112 1.633 0.039 -0.129 0.077 RESID 80 (V): 5.648 -0.218 1.214 0.602 0.217 -0.397 RESID 81 (K): 2.335 -0.099 0.559 0.406 -0.541 0.150 RESID 82 (I): 1.849 -0.170 0.243 0.882 0.738 0.043 RESID 83 (A): 2.823 -0.406 1.942 2.245 -0.593 -0.503 RESID 84 (G): -1.300 ----- -0.184 1.231 ----- 0.647 RESID 85 (L): -0.769 0.055 0.097 -1.501 0.523 -0.947 RESID 86 (E): 5.025 0.021 0.064 -1.219 0.358 -0.196 RESID 87 (H): 0.020 -0.203 -0.055 0.168 0.470 0.509 DATA CS_STAT_INFO N RMS: 3.534 ppm Count: 81 Average Difference: -0.041 +/- 3.556 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 90 Average Difference: -0.005 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 82 Average Difference: -0.115 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.706 ppm Count: 85 Average Difference: -0.231 +/- 1.700 ppm DATA CS_STAT_INFO CB RMS: 2.196 ppm Count: 80 Average Difference: -0.583 +/- 2.131 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 81 Average Difference: -0.032 +/- 0.550 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.041 0.154 RESID 2 (V): C 175.805 175.805 175.610 0.195 RESID 2 (V): CA 62.388 62.388 62.792 -0.404 RESID 2 (V): CB 32.777 32.777 31.599 1.178 RESID 3 (T): N 119.229 119.229 122.261 -3.032 RESID 3 (T): HA 4.259 4.259 4.266 -0.007 RESID 3 (T): C 173.761 173.761 174.407 -0.646 RESID 3 (T): CA 61.673 61.673 64.391 -2.718 RESID 3 (T): CB 69.846 69.846 69.293 0.553 RESID 3 (T): H 8.256 8.256 7.992 0.264 RESID 4 (A): N 126.635 126.635 123.521 3.114 RESID 4 (A): HA 4.154 4.154 4.474 -0.320 RESID 4 (A): C 177.002 177.002 176.124 0.878 RESID 4 (A): CA 52.159 52.159 51.176 0.983 RESID 4 (A): CB 19.512 19.512 17.573 1.940 RESID 4 (A): H 8.367 8.367 8.000 0.367 RESID 5 (A): N 123.621 123.621 123.544 0.077 RESID 5 (A): HA 4.267 4.267 4.432 -0.165 RESID 5 (A): C 176.288 176.288 176.284 0.004 RESID 5 (A): CA 52.894 52.894 53.351 -0.457 RESID 5 (A): CB 19.494 19.494 19.967 -0.473 RESID 5 (A): H 8.374 8.374 7.874 0.500 RESID 6 (L): N 115.731 115.731 111.587 4.144 RESID 6 (L): HA 4.648 4.648 5.285 -0.637 RESID 6 (L): C 175.007 175.007 174.955 0.052 RESID 6 (L): CA 54.263 54.263 52.863 1.400 RESID 6 (L): CB 44.224 44.224 44.821 -0.597 RESID 6 (L): H 7.478 7.478 7.359 0.119 RESID 7 (T): N 119.383 119.383 119.880 -0.497 RESID 7 (T): HA 4.906 4.906 4.988 -0.082 RESID 7 (T): C 172.657 172.657 173.818 -1.161 RESID 7 (T): CA 61.586 61.586 62.521 -0.935 RESID 7 (T): CB 70.917 70.917 69.430 1.487 RESID 7 (T): H 8.342 8.342 9.105 -0.763 RESID 8 (I): N 124.711 124.711 126.888 -2.177 RESID 8 (I): HA 4.575 4.575 4.720 -0.145 RESID 8 (I): C 172.650 172.650 174.758 -2.108 RESID 8 (I): CA 59.206 59.206 59.808 -0.602 RESID 8 (I): CB 40.150 40.150 40.681 -0.531 RESID 8 (I): H 9.050 9.050 9.088 -0.038 RESID 9 (Y): N 128.517 128.517 126.840 1.677 RESID 9 (Y): HA 5.425 5.425 4.640 0.785 RESID 9 (Y): C 176.445 176.445 175.077 1.368 RESID 9 (Y): CA 57.397 57.397 58.428 -1.031 RESID 9 (Y): CB 39.232 39.232 38.406 0.826 RESID 9 (Y): H 9.094 9.094 8.693 0.401 RESID 10 (T): N 112.214 112.214 113.618 -1.404 RESID 10 (T): HA 4.778 4.778 4.671 0.107 RESID 10 (T): C 173.410 173.410 173.516 -0.106 RESID 10 (T): CA 59.893 59.893 60.162 -0.269 RESID 10 (T): CB 72.063 72.063 71.696 0.367 RESID 10 (T): H 8.824 8.824 8.345 0.479 RESID 11 (T): N 103.866 103.866 114.938 -11.072 RESID 11 (T): HA 4.585 4.585 4.677 -0.092 RESID 11 (T): C 176.335 176.335 174.946 1.389 RESID 11 (T): CA 60.389 60.389 60.601 -0.212 RESID 11 (T): CB 72.584 72.584 71.721 0.863 RESID 11 (T): H 6.667 6.667 7.803 -1.136 RESID 12 (S): N 116.991 116.991 118.781 -1.790 RESID 12 (S): HA 4.134 4.134 4.268 -0.134 RESID 12 (S): C 174.863 174.863 175.306 -0.443 RESID 12 (S): CA 61.183 61.183 61.011 0.172 RESID 12 (S): CB 62.845 62.845 63.193 -0.347 RESID 12 (S): H 9.561 9.561 9.460 0.101 RESID 13 (W): N 117.675 117.675 123.389 -5.714 RESID 13 (W): HA 4.775 4.775 4.531 0.244 RESID 13 (W): C 175.144 175.144 174.427 0.717 RESID 13 (W): CA 54.555 54.555 55.904 -1.349 RESID 13 (W): CB 28.292 28.292 28.343 -0.051 RESID 13 (W): H 6.996 6.996 7.739 -0.743 RESID 14 (C): N 120.513 120.513 125.258 -4.745 RESID 14 (C): HA 4.498 4.498 4.343 0.155 RESID 14 (C): CA 53.859 53.859 58.650 -4.791 RESID 14 (C): CB 44.419 44.419 29.564 14.855 RESID 14 (C): H 6.755 6.755 7.859 -1.104 RESID 16 (Y): HA 4.377 4.377 4.527 -0.150 RESID 16 (Y): C 177.495 177.495 177.346 0.149 RESID 16 (Y): CA 60.662 60.662 58.191 2.471 RESID 16 (Y): CB 37.852 37.852 36.567 1.285 RESID 17 (C): N 114.160 114.160 117.783 -3.623 RESID 17 (C): HA 3.923 3.923 4.388 -0.465 RESID 17 (C): C 174.680 174.680 176.654 -1.974 RESID 17 (C): CA 65.302 65.302 61.722 3.579 RESID 17 (C): CB 33.986 33.986 25.819 8.167 RESID 17 (C): H 8.495 8.495 8.295 0.200 RESID 18 (L): N 119.295 119.295 121.700 -2.405 RESID 18 (L): HA 4.031 4.031 4.109 -0.078 RESID 18 (L): C 179.001 179.001 178.335 0.666 RESID 18 (L): CA 58.234 58.234 57.655 0.579 RESID 18 (L): CB 41.205 41.205 41.675 -0.470 RESID 18 (L): H 7.311 7.311 7.592 -0.281 RESID 19 (R): N 119.771 119.771 118.579 1.192 RESID 19 (R): HA 3.998 3.998 4.034 -0.036 RESID 19 (R): C 178.949 178.949 179.098 -0.149 RESID 19 (R): CA 59.597 59.597 58.929 0.668 RESID 19 (R): CB 30.006 30.006 29.465 0.541 RESID 19 (R): H 7.469 7.469 7.720 -0.251 RESID 20 (L): N 120.802 120.802 120.478 0.324 RESID 20 (L): HA 4.097 4.097 4.264 -0.167 RESID 20 (L): C 177.928 177.928 177.750 0.178 RESID 20 (L): CA 57.757 57.757 57.130 0.627 RESID 20 (L): CB 40.940 40.940 41.952 -1.012 RESID 20 (L): H 8.150 8.150 7.358 0.792 RESID 21 (K): N 117.910 117.910 119.784 -1.874 RESID 21 (K): HA 3.280 3.280 3.639 -0.359 RESID 21 (K): C 178.851 178.851 178.872 -0.021 RESID 21 (K): CA 61.353 61.353 60.277 1.076 RESID 21 (K): CB 31.698 31.698 32.176 -0.478 RESID 21 (K): H 7.854 7.854 8.093 -0.239 RESID 22 (T): N 115.451 115.451 114.064 1.387 RESID 22 (T): HA 3.889 3.889 4.117 -0.228 RESID 22 (T): C 176.571 176.571 175.821 0.750 RESID 22 (T): CA 66.849 66.849 66.179 0.670 RESID 22 (T): CB 68.793 68.793 68.606 0.188 RESID 22 (T): H 8.125 8.125 8.359 -0.234 RESID 23 (A): N 125.218 125.218 124.194 1.024 RESID 23 (A): HA 4.274 4.274 4.144 0.130 RESID 23 (A): C 180.948 180.948 179.957 0.991 RESID 23 (A): CA 55.003 55.003 55.121 -0.118 RESID 23 (A): CB 18.842 18.842 18.143 0.699 RESID 23 (A): H 7.892 7.892 7.433 0.459 RESID 24 (L): N 120.007 120.007 117.707 2.300 RESID 24 (L): HA 4.018 4.018 3.992 0.026 RESID 24 (L): C 179.738 179.738 179.296 0.442 RESID 24 (L): CA 58.807 58.807 57.900 0.907 RESID 24 (L): CB 39.814 39.814 41.660 -1.846 RESID 24 (L): H 8.775 8.775 8.563 0.212 RESID 25 (T): N 118.777 118.777 116.264 2.513 RESID 25 (T): HA 4.175 4.175 4.206 -0.031 RESID 25 (T): C 178.539 178.539 177.151 1.388 RESID 25 (T): CA 67.138 67.138 66.691 0.447 RESID 25 (T): CB 68.679 68.679 68.562 0.117 RESID 25 (T): H 8.636 8.636 8.017 0.619 RESID 26 (A): N 126.122 126.122 123.521 2.601 RESID 26 (A): HA 4.188 4.188 4.218 -0.030 RESID 26 (A): C 178.536 178.536 178.500 0.036 RESID 26 (A): CA 55.134 55.134 54.525 0.609 RESID 26 (A): CB 17.887 17.887 18.210 -0.323 RESID 26 (A): H 8.357 8.357 8.169 0.188 RESID 27 (N): N 114.755 114.755 114.605 0.150 RESID 27 (N): HA 4.697 4.697 4.790 -0.093 RESID 27 (N): C 172.751 172.751 175.052 -2.301 RESID 27 (N): CA 53.712 53.712 53.272 0.440 RESID 27 (N): CB 40.648 40.648 39.176 1.472 RESID 27 (N): H 7.456 7.456 7.666 -0.210 RESID 28 (R): N 115.444 115.444 114.941 0.503 RESID 28 (R): HA 3.934 3.934 3.927 0.007 RESID 28 (R): C 175.075 175.075 174.749 0.326 RESID 28 (R): CA 57.091 57.091 57.331 -0.240 RESID 28 (R): CB 26.393 26.393 27.404 -1.010 RESID 28 (R): H 8.183 8.183 7.828 0.355 RESID 29 (I): N 120.976 120.976 119.615 1.361 RESID 29 (I): HA 4.079 4.079 4.142 -0.063 RESID 29 (I): C 175.050 175.050 175.184 -0.134 RESID 29 (I): CA 60.664 60.664 61.205 -0.541 RESID 29 (I): CB 38.695 38.695 38.227 0.468 RESID 29 (I): H 8.004 8.004 8.216 -0.212 RESID 30 (A): N 131.099 131.099 131.258 -0.159 RESID 30 (A): HA 4.168 4.168 4.413 -0.245 RESID 30 (A): C 176.360 176.360 175.678 0.682 RESID 30 (A): CA 51.819 51.819 51.625 0.194 RESID 30 (A): CB 19.641 19.641 19.817 -0.176 RESID 30 (A): H 8.329 8.329 8.460 -0.131 RESID 31 (Y): N 114.363 114.363 119.443 -5.080 RESID 31 (Y): HA 5.133 5.133 5.322 -0.189 RESID 31 (Y): C 173.470 173.470 173.491 -0.021 RESID 31 (Y): CA 55.522 55.522 55.387 0.135 RESID 31 (Y): CB 41.184 41.184 40.867 0.317 RESID 31 (Y): H 7.509 7.509 7.739 -0.230 RESID 32 (D): N 120.754 120.754 121.015 -0.261 RESID 32 (D): HA 4.926 4.926 4.967 -0.041 RESID 32 (D): C 174.611 174.611 174.792 -0.181 RESID 32 (D): CA 52.875 52.875 52.459 0.416 RESID 32 (D): CB 42.843 42.843 44.468 -1.625 RESID 32 (D): H 8.517 8.517 8.576 -0.059 RESID 33 (E): N 124.650 124.650 122.297 2.353 RESID 33 (E): HA 5.205 5.205 5.347 -0.142 RESID 33 (E): C 175.049 175.049 175.724 -0.675 RESID 33 (E): CA 54.489 54.489 54.712 -0.223 RESID 33 (E): CB 32.425 32.425 31.551 0.874 RESID 33 (E): H 8.836 8.836 8.475 0.361 RESID 34 (V): N 128.112 128.112 122.513 5.599 RESID 34 (V): HA 4.062 4.062 4.028 0.034 RESID 34 (V): C 173.620 173.620 177.494 -3.874 RESID 34 (V): CA 61.427 61.427 61.660 -0.233 RESID 34 (V): CB 34.690 34.690 32.491 2.199 RESID 34 (V): H 8.615 8.615 8.254 0.361 RESID 35 (D): N 127.319 127.319 124.004 3.315 RESID 35 (D): HA 4.937 4.937 4.371 0.566 RESID 35 (D): C 179.260 179.260 177.895 1.365 RESID 35 (D): CA 61.428 61.428 56.347 5.081 RESID 35 (D): CB 41.858 41.858 40.194 1.664 RESID 35 (D): H 8.458 8.458 8.819 -0.361 RESID 36 (I): N 119.537 119.537 116.165 3.372 RESID 36 (I): HA 4.360 4.360 4.160 0.200 RESID 36 (I): C 176.943 176.943 176.814 0.129 RESID 36 (I): CA 63.681 63.681 63.743 -0.062 RESID 36 (I): CB 37.637 37.637 37.331 0.306 RESID 36 (I): H 8.833 8.833 7.830 1.003 RESID 37 (E): N 122.074 122.074 118.990 3.084 RESID 37 (E): HA 4.131 4.131 4.108 0.023 RESID 37 (E): C 177.224 177.224 177.839 -0.615 RESID 37 (E): CA 58.503 58.503 58.478 0.025 RESID 37 (E): CB 29.312 29.312 29.898 -0.585 RESID 37 (E): H 8.815 8.815 8.385 0.430 RESID 38 (H): N 114.611 114.611 114.432 0.179 RESID 38 (H): HA 4.846 4.846 4.746 0.100 RESID 38 (H): C 174.168 174.168 174.873 -0.705 RESID 38 (H): CA 55.189 55.189 56.869 -1.680 RESID 38 (H): CB 30.936 30.936 32.059 -1.123 RESID 38 (H): H 7.661 7.661 8.358 -0.697 RESID 39 (N): N 117.944 117.944 118.774 -0.830 RESID 39 (N): HA 4.900 4.900 4.908 -0.008 RESID 39 (N): C 173.626 173.626 175.402 -1.776 RESID 39 (N): CA 52.634 52.634 51.548 1.086 RESID 39 (N): CB 39.436 39.436 39.471 -0.035 RESID 39 (N): H 7.095 7.095 8.204 -1.109 RESID 40 (R): N 126.603 126.603 126.999 -0.396 RESID 40 (R): HA 4.142 4.142 4.246 -0.104 RESID 40 (R): C 178.292 178.292 177.260 1.032 RESID 40 (R): CA 59.371 59.371 58.890 0.481 RESID 40 (R): CB 29.919 29.919 29.759 0.160 RESID 40 (R): H 8.750 8.750 8.941 -0.191 RESID 41 (A): N 122.148 122.148 122.741 -0.593 RESID 41 (A): HA 4.202 4.202 4.181 0.021 RESID 41 (A): C 181.236 181.236 179.070 2.166 RESID 41 (A): CA 55.076 55.076 54.890 0.186 RESID 41 (A): CB 17.795 17.795 18.084 -0.289 RESID 41 (A): H 8.460 8.460 8.510 -0.050 RESID 42 (A): N 122.394 122.394 118.877 3.517 RESID 42 (A): HA 4.224 4.224 4.261 -0.037 RESID 42 (A): C 178.949 178.949 178.830 0.119 RESID 42 (A): CA 54.423 54.423 53.786 0.637 RESID 42 (A): CB 19.786 19.786 18.668 1.118 RESID 42 (A): H 7.973 7.973 8.157 -0.184 RESID 43 (A): N 120.965 120.965 122.433 -1.468 RESID 43 (A): HA 3.788 3.788 4.014 -0.226 RESID 43 (A): C 179.994 179.994 179.377 0.617 RESID 43 (A): CA 56.189 56.189 55.015 1.174 RESID 43 (A): CB 18.033 18.033 18.455 -0.422 RESID 43 (A): H 8.170 8.170 7.632 0.538 RESID 44 (E): N 117.052 117.052 117.761 -0.709 RESID 44 (E): HA 3.953 3.953 4.132 -0.179 RESID 44 (E): C 179.698 179.698 178.727 0.971 RESID 44 (E): CA 58.934 58.934 58.197 0.737 RESID 44 (E): CB 29.126 29.126 29.164 -0.038 RESID 44 (E): H 8.240 8.240 8.483 -0.243 RESID 45 (F): N 122.282 122.282 120.547 1.735 RESID 45 (F): HA 4.232 4.232 4.258 -0.026 RESID 45 (F): C 177.994 177.994 176.783 1.211 RESID 45 (F): CA 61.170 61.170 61.130 0.040 RESID 45 (F): CB 38.225 38.225 39.087 -0.862 RESID 45 (F): H 8.068 8.068 7.556 0.512 RESID 46 (V): N 120.442 120.442 118.166 2.276 RESID 46 (V): HA 2.908 2.908 3.208 -0.300 RESID 46 (V): C 178.852 178.852 177.683 1.169 RESID 46 (V): CA 67.186 67.186 65.906 1.280 RESID 46 (V): CB 31.143 31.143 31.145 -0.002 RESID 46 (V): H 8.363 8.363 7.210 1.153 RESID 47 (G): N 105.864 105.864 105.891 -0.027 RESID 47 (G): C 176.759 176.759 175.297 1.462 RESID 47 (G): CA 46.690 46.690 46.688 0.002 RESID 47 (G): H 8.187 8.187 7.655 0.532 RESID 48 (S): N 118.796 118.796 115.356 3.440 RESID 48 (S): HA 4.201 4.201 4.300 -0.099 RESID 48 (S): C 176.571 176.571 176.052 0.519 RESID 48 (S): CA 61.440 61.440 60.084 1.356 RESID 48 (S): CB 62.661 62.661 63.352 -0.691 RESID 48 (S): H 8.045 8.045 7.458 0.587 RESID 49 (V): N 114.967 114.967 116.317 -1.350 RESID 49 (V): HA 4.356 4.356 3.921 0.435 RESID 49 (V): C 175.807 175.807 176.367 -0.560 RESID 49 (V): CA 62.064 62.064 62.883 -0.819 RESID 49 (V): CB 31.110 31.110 31.801 -0.691 RESID 49 (V): H 7.040 7.040 7.405 -0.365 RESID 50 (N): N 119.765 119.765 119.038 0.727 RESID 50 (N): HA 5.134 5.134 4.847 0.287 RESID 50 (N): C 176.473 176.473 174.565 1.908 RESID 50 (N): CA 53.454 53.454 52.486 0.968 RESID 50 (N): CB 40.815 40.815 40.397 0.418 RESID 50 (N): H 7.364 7.364 7.872 -0.508 RESID 51 (G): N 110.407 110.407 106.759 3.648 RESID 51 (G): C 174.967 174.967 174.122 0.845 RESID 51 (G): CA 47.543 47.543 44.314 3.229 RESID 51 (G): H 8.546 8.546 8.395 0.151 RESID 52 (G): N 106.482 106.482 111.878 -5.396 RESID 52 (G): C 174.134 174.134 174.520 -0.386 RESID 52 (G): CA 44.424 44.424 45.503 -1.079 RESID 52 (G): H 8.810 8.810 8.458 0.352 RESID 53 (N): N 119.129 119.129 123.186 -4.057 RESID 53 (N): HA 4.738 4.738 4.794 -0.056 RESID 53 (N): C 174.828 174.828 175.341 -0.513 RESID 53 (N): CA 52.654 52.654 52.260 0.394 RESID 53 (N): CB 40.237 40.237 39.697 0.540 RESID 53 (N): H 7.330 7.330 8.532 -1.202 RESID 54 (R): N 125.094 125.094 124.211 0.883 RESID 54 (R): HA 4.134 4.134 4.232 -0.098 RESID 54 (R): C 174.863 174.863 175.521 -0.658 RESID 54 (R): CA 55.132 55.132 56.384 -1.252 RESID 54 (R): CB 27.409 27.409 29.718 -2.308 RESID 54 (R): H 8.826 8.826 8.668 0.158 RESID 55 (T): N 117.920 117.920 121.783 -3.863 RESID 55 (T): HA 4.020 4.020 4.218 -0.198 RESID 55 (T): C 172.459 172.459 175.097 -2.638 RESID 55 (T): CA 63.451 63.451 63.289 0.162 RESID 55 (T): CB 69.158 69.158 69.016 0.142 RESID 55 (T): H 6.994 6.994 8.118 -1.124 RESID 56 (V): N 117.300 117.300 125.914 -8.614 RESID 56 (V): HA 4.735 4.735 4.039 0.696 RESID 56 (V): CA 56.872 56.872 65.279 -8.407 RESID 56 (V): CB 34.378 34.378 29.327 5.051 RESID 56 (V): H 8.172 8.172 8.681 -0.509 RESID 57 (P): HA 5.350 5.350 4.991 0.359 RESID 57 (P): C 176.879 176.879 175.907 0.972 RESID 57 (P): CA 62.246 62.246 62.516 -0.270 RESID 57 (P): CB 34.293 34.293 29.483 4.810 RESID 58 (T): N 120.440 120.440 119.878 0.562 RESID 58 (T): HA 5.042 5.042 4.994 0.048 RESID 58 (T): C 172.321 172.321 173.106 -0.785 RESID 58 (T): CA 63.449 63.449 62.190 1.259 RESID 58 (T): CB 71.892 71.892 71.193 0.699 RESID 58 (T): H 7.948 7.948 8.863 -0.915 RESID 59 (V): N 126.444 126.444 127.419 -0.975 RESID 59 (V): HA 5.095 5.095 4.642 0.453 RESID 59 (V): C 173.176 173.176 173.376 -0.200 RESID 59 (V): CA 60.133 60.133 59.794 0.339 RESID 59 (V): CB 34.117 34.117 33.855 0.262 RESID 59 (V): H 9.428 9.428 9.264 0.164 RESID 60 (K): N 126.183 126.183 130.708 -4.525 RESID 60 (K): HA 5.379 5.379 4.989 0.390 RESID 60 (K): C 175.404 175.404 175.445 -0.041 RESID 60 (K): CA 54.611 54.611 54.685 -0.074 RESID 60 (K): CB 37.601 37.601 33.831 3.770 RESID 60 (K): H 9.214 9.214 9.086 0.128 RESID 61 (F): N 126.709 126.709 125.001 1.708 RESID 61 (F): HA 4.736 4.736 4.833 -0.097 RESID 61 (F): C 178.102 178.102 177.381 0.721 RESID 61 (F): CA 58.048 58.048 58.472 -0.424 RESID 61 (F): CB 41.221 41.221 40.259 0.962 RESID 61 (F): H 9.069 9.069 9.440 -0.371 RESID 62 (A): N 123.358 123.358 124.694 -1.336 RESID 62 (A): HA 4.134 4.134 4.063 0.071 RESID 62 (A): C 177.754 177.754 177.683 0.071 RESID 62 (A): CA 54.940 54.940 54.859 0.081 RESID 62 (A): CB 19.243 19.243 18.606 0.637 RESID 62 (A): H 9.728 9.728 8.676 1.052 RESID 63 (D): N 113.412 113.412 115.716 -2.304 RESID 63 (D): HA 4.586 4.586 4.532 0.054 RESID 63 (D): C 177.032 177.032 177.126 -0.094 RESID 63 (D): CA 53.141 53.141 54.245 -1.104 RESID 63 (D): CB 40.040 40.040 40.931 -0.891 RESID 63 (D): H 7.675 7.675 8.041 -0.366 RESID 64 (G): N 109.285 109.285 108.702 0.583 RESID 64 (G): C 173.680 173.680 174.206 -0.526 RESID 64 (G): CA 45.328 45.328 44.734 0.594 RESID 64 (G): H 8.361 8.361 8.282 0.079 RESID 65 (S): N 117.733 117.733 117.403 0.330 RESID 65 (S): HA 4.567 4.567 4.638 -0.071 RESID 65 (S): C 173.595 173.595 173.390 0.205 RESID 65 (S): CA 58.964 58.964 58.235 0.729 RESID 65 (S): CB 64.637 64.637 64.091 0.546 RESID 65 (S): H 8.287 8.287 8.243 0.044 RESID 66 (T): N 106.725 106.725 122.129 -15.404 RESID 66 (T): HA 6.250 6.250 5.472 0.778 RESID 66 (T): C 175.730 175.730 174.076 1.654 RESID 66 (T): CA 59.494 59.494 61.515 -2.021 RESID 66 (T): CB 73.049 73.049 70.899 2.150 RESID 66 (T): H 8.221 8.221 8.332 -0.111 RESID 67 (L): N 117.517 117.517 126.569 -9.052 RESID 67 (L): HA 4.868 4.868 4.749 0.119 RESID 67 (L): C 176.030 176.030 175.950 0.080 RESID 67 (L): CA 54.768 54.768 53.778 0.990 RESID 67 (L): CB 47.406 47.406 45.886 1.520 RESID 67 (L): H 8.763 8.763 9.377 -0.614 RESID 68 (T): N 120.988 120.988 119.256 1.732 RESID 68 (T): HA 4.616 4.616 4.530 0.086 RESID 68 (T): C 173.201 173.201 174.164 -0.963 RESID 68 (T): CA 62.802 62.802 61.855 0.946 RESID 68 (T): CB 69.226 69.226 68.903 0.323 RESID 68 (T): H 9.226 9.226 8.614 0.612 RESID 69 (N): N 122.679 122.679 123.692 -1.013 RESID 69 (N): HA 4.290 4.290 4.393 -0.103 RESID 69 (N): CA 54.466 54.466 53.527 0.939 RESID 69 (N): CB 38.731 38.731 36.718 2.013 RESID 69 (N): H 9.097 9.097 8.265 0.832 RESID 70 (P): HA 4.869 4.869 4.805 0.064 RESID 70 (P): C 177.239 177.239 175.309 1.930 RESID 70 (P): CA 63.057 63.057 62.204 0.853 RESID 70 (P): CB 32.153 32.153 33.396 -1.243 RESID 71 (S): N 115.373 115.373 113.464 1.909 RESID 71 (S): HA 4.620 4.620 4.594 0.026 RESID 71 (S): C 175.966 175.966 175.366 0.600 RESID 71 (S): CA 56.624 56.624 57.430 -0.806 RESID 71 (S): CB 65.562 65.562 65.705 -0.143 RESID 71 (S): H 8.932 8.932 8.062 0.870 RESID 72 (A): N 124.008 124.008 125.325 -1.317 RESID 72 (A): HA 3.763 3.763 4.075 -0.312 RESID 72 (A): C 179.550 179.550 179.193 0.357 RESID 72 (A): CA 55.970 55.970 55.851 0.119 RESID 72 (A): CB 17.873 17.873 18.428 -0.555 RESID 72 (A): H 9.235 9.235 8.848 0.387 RESID 73 (D): N 116.584 116.584 117.795 -1.211 RESID 73 (D): HA 4.330 4.330 4.322 0.008 RESID 73 (D): C 179.219 179.219 178.360 0.859 RESID 73 (D): CA 57.583 57.583 58.273 -0.690 RESID 73 (D): CB 40.300 40.300 40.157 0.143 RESID 73 (D): H 8.277 8.277 8.766 -0.489 RESID 74 (E): N 122.057 122.057 119.979 2.078 RESID 74 (E): HA 4.015 4.015 4.099 -0.084 RESID 74 (E): C 180.045 180.045 179.041 1.004 RESID 74 (E): CA 59.199 59.199 59.218 -0.019 RESID 74 (E): CB 30.074 30.074 29.249 0.825 RESID 74 (E): H 7.925 7.925 7.551 0.374 RESID 75 (V): N 120.141 120.141 120.067 0.074 RESID 75 (V): HA 3.681 3.681 3.942 -0.261 RESID 75 (V): C 177.008 177.008 178.121 -1.113 RESID 75 (V): CA 67.172 67.172 66.412 0.760 RESID 75 (V): CB 31.237 31.237 31.094 0.143 RESID 75 (V): H 7.885 7.885 8.158 -0.273 RESID 76 (K): N 118.715 118.715 120.784 -2.069 RESID 76 (K): HA 3.827 3.827 3.943 -0.116 RESID 76 (K): C 178.105 178.105 178.496 -0.391 RESID 76 (K): CA 60.397 60.397 60.118 0.279 RESID 76 (K): CB 32.405 32.405 32.353 0.052 RESID 76 (K): H 8.298 8.298 8.637 -0.339 RESID 77 (A): N 118.993 118.993 120.099 -1.106 RESID 77 (A): HA 4.031 4.031 4.140 -0.109 RESID 77 (A): C 180.450 180.450 180.059 0.391 RESID 77 (A): CA 54.820 54.820 54.741 0.079 RESID 77 (A): CB 18.200 18.200 18.253 -0.053 RESID 77 (A): H 7.985 7.985 7.918 0.067 RESID 78 (K): N 119.952 119.952 119.084 0.868 RESID 78 (K): HA 3.975 3.975 4.032 -0.057 RESID 78 (K): C 177.949 177.949 178.398 -0.449 RESID 78 (K): CA 58.079 58.079 57.764 0.315 RESID 78 (K): CB 31.342 31.342 31.988 -0.646 RESID 78 (K): H 7.480 7.480 7.527 -0.047 RESID 79 (L): N 118.729 118.729 122.115 -3.386 RESID 79 (L): HA 4.036 4.036 4.081 -0.045 RESID 79 (L): C 180.234 180.234 178.173 2.061 RESID 79 (L): CA 58.096 58.096 58.383 -0.287 RESID 79 (L): CB 41.776 41.776 41.831 -0.056 RESID 79 (L): H 8.075 8.075 8.416 -0.341 RESID 80 (V): N 118.567 118.567 113.146 5.421 RESID 80 (V): HA 3.733 3.733 3.323 0.410 RESID 80 (V): C 178.390 178.390 176.997 1.393 RESID 80 (V): CA 65.895 65.895 65.477 0.418 RESID 80 (V): CB 31.961 31.961 31.366 0.595 RESID 80 (V): H 7.867 7.867 7.792 0.075 RESID 81 (K): N 121.106 121.106 118.442 2.664 RESID 81 (K): HA 4.092 4.092 4.151 -0.059 RESID 81 (K): C 179.434 179.434 178.461 0.973 RESID 81 (K): CA 58.943 58.943 58.414 0.529 RESID 81 (K): CB 32.497 32.497 32.341 0.156 RESID 81 (K): H 7.565 7.565 7.189 0.376 RESID 82 (I): N 117.365 117.365 114.871 2.494 RESID 82 (I): HA 3.953 3.953 4.078 -0.125 RESID 82 (I): C 177.482 177.482 176.796 0.686 RESID 82 (I): CA 63.598 63.598 62.367 1.231 RESID 82 (I): CB 38.372 38.372 37.572 0.800 RESID 82 (I): H 8.124 8.124 8.132 -0.008 RESID 83 (A): N 123.334 123.334 120.219 3.115 RESID 83 (A): HA 4.279 4.279 4.506 -0.227 RESID 83 (A): C 179.104 179.104 177.775 1.329 RESID 83 (A): CA 53.851 53.851 52.863 0.988 RESID 83 (A): CB 18.769 18.769 20.567 -1.798 RESID 83 (A): H 7.867 7.867 8.255 -0.388 RESID 84 (G): N 105.962 105.962 106.876 -0.914 RESID 84 (G): C 174.779 174.779 175.151 -0.372 RESID 84 (G): CA 45.847 45.847 45.120 0.728 RESID 84 (G): H 8.019 8.019 7.649 0.370 RESID 85 (L): N 120.702 120.702 124.819 -4.117 RESID 85 (L): HA 4.275 4.275 4.375 -0.100 RESID 85 (L): C 177.609 177.609 177.453 0.156 RESID 85 (L): CA 55.511 55.511 56.868 -1.357 RESID 85 (L): CB 42.449 42.449 41.979 0.470 RESID 85 (L): H 7.727 7.727 8.622 -0.895 RESID 86 (E): N 120.386 120.386 117.953 2.433 RESID 86 (E): HA 4.154 4.154 4.306 -0.152 RESID 86 (E): C 176.359 176.359 175.607 0.752 RESID 86 (E): CA 56.941 56.941 56.213 0.728 RESID 86 (E): CB 30.180 30.180 28.936 1.244 RESID 86 (E): H 8.238 8.238 8.356 -0.118 RESID 87 (H): N 119.393 119.393 119.279 0.114 RESID 87 (H): HA 4.590 4.590 4.746 -0.156 RESID 87 (H): C 174.000 174.000 173.694 0.306 RESID 87 (H): CA 56.146 56.146 55.110 1.036 RESID 87 (H): CB 30.335 30.335 30.725 -0.390 RESID 87 (H): H 8.177 8.177 7.742 0.435 N HA C CA CB H RESID 3 (T): -3.032 -0.007 -0.646 -2.718 0.553 0.264 RESID 4 (A): 3.114 -0.320 0.878 0.983 1.940 0.367 RESID 5 (A): 0.077 -0.165 0.004 -0.457 -0.473 0.500 RESID 6 (L): 4.144 -0.637 0.052 1.400 -0.597 0.119 RESID 7 (T): -0.497 -0.082 -1.161 -0.935 1.487 -0.763 RESID 8 (I): -2.177 -0.145 -2.108 -0.602 -0.531 -0.038 RESID 9 (Y): 1.677 0.785 1.368 -1.031 0.826 0.401 RESID 10 (T): -1.404 0.107 -0.106 -0.269 0.367 0.479 RESID 11 (T): -11.072 -0.092 1.389 -0.212 0.863 -1.136 RESID 12 (S): -1.790 -0.134 -0.443 0.172 -0.347 0.101 RESID 13 (W): -5.714 0.244 0.717 -1.349 -0.051 -0.743 RESID 14 (C): -4.745 0.155 ----- -4.791 14.855 -1.104 RESID 16 (Y): ----- -0.150 0.149 2.471 1.285 ----- RESID 17 (C): -3.623 -0.465 -1.974 3.579 8.167 0.200 RESID 18 (L): -2.405 -0.078 0.666 0.579 -0.470 -0.281 RESID 19 (R): 1.192 -0.036 -0.149 0.668 0.541 -0.251 RESID 20 (L): 0.324 -0.167 0.178 0.627 -1.012 0.792 RESID 21 (K): -1.874 -0.359 -0.021 1.076 -0.478 -0.239 RESID 22 (T): 1.387 -0.228 0.750 0.670 0.188 -0.234 RESID 23 (A): 1.024 0.130 0.991 -0.118 0.699 0.459 RESID 24 (L): 2.300 0.026 0.442 0.907 -1.846 0.212 RESID 25 (T): 2.513 -0.031 1.388 0.447 0.117 0.619 RESID 26 (A): 2.601 -0.030 0.036 0.609 -0.323 0.188 RESID 27 (N): 0.150 -0.093 -2.301 0.440 1.472 -0.210 RESID 28 (R): 0.503 0.007 0.326 -0.240 -1.010 0.355 RESID 29 (I): 1.361 -0.063 -0.134 -0.541 0.468 -0.212 RESID 30 (A): -0.159 -0.245 0.682 0.194 -0.176 -0.131 RESID 31 (Y): -5.080 -0.189 -0.021 0.135 0.317 -0.230 RESID 32 (D): -0.261 -0.041 -0.181 0.416 -1.625 -0.059 RESID 33 (E): 2.353 -0.142 -0.675 -0.223 0.874 0.361 RESID 34 (V): 5.599 0.034 -3.874 -0.233 2.199 0.361 RESID 35 (D): 3.315 0.566 1.365 5.081 1.664 -0.361 RESID 36 (I): 3.372 0.200 0.129 -0.062 0.306 1.003 RESID 37 (E): 3.084 0.023 -0.615 0.025 -0.585 0.430 RESID 38 (H): 0.179 0.100 -0.705 -1.680 -1.123 -0.697 RESID 39 (N): -0.830 -0.008 -1.776 1.086 -0.035 -1.109 RESID 40 (R): -0.396 -0.104 1.032 0.481 0.160 -0.191 RESID 41 (A): -0.593 0.021 2.166 0.186 -0.289 -0.050 RESID 42 (A): 3.517 -0.037 0.119 0.637 1.118 -0.184 RESID 43 (A): -1.468 -0.226 0.617 1.174 -0.422 0.538 RESID 44 (E): -0.709 -0.179 0.971 0.737 -0.038 -0.243 RESID 45 (F): 1.735 -0.026 1.211 0.040 -0.862 0.512 RESID 46 (V): 2.276 -0.300 1.169 1.280 -0.002 1.153 RESID 47 (G): -0.027 ----- 1.462 0.002 ----- 0.532 RESID 48 (S): 3.440 -0.099 0.519 1.356 -0.691 0.587 RESID 49 (V): -1.350 0.435 -0.560 -0.819 -0.691 -0.365 RESID 50 (N): 0.727 0.287 1.908 0.968 0.418 -0.508 RESID 51 (G): 3.648 ----- 0.845 3.229 ----- 0.151 RESID 52 (G): -5.396 ----- -0.386 -1.079 ----- 0.352 RESID 53 (N): -4.057 -0.056 -0.513 0.394 0.540 -1.202 RESID 54 (R): 0.883 -0.098 -0.658 -1.252 -2.308 0.158 RESID 55 (T): -3.863 -0.198 -2.638 0.162 0.142 -1.124 RESID 56 (V): -8.614 0.696 ----- -8.407 5.051 -0.509 RESID 57 (P): ----- 0.359 0.972 -0.270 4.810 ----- RESID 58 (T): 0.562 0.048 -0.785 1.259 0.699 -0.915 RESID 59 (V): -0.975 0.453 -0.200 0.339 0.262 0.164 RESID 60 (K): -4.525 0.390 -0.041 -0.074 3.770 0.128 RESID 61 (F): 1.708 -0.097 0.721 -0.424 0.962 -0.371 RESID 62 (A): -1.336 0.071 0.071 0.081 0.637 1.052 RESID 63 (D): -2.304 0.054 -0.094 -1.104 -0.891 -0.366 RESID 64 (G): 0.583 ----- -0.526 0.594 ----- 0.079 RESID 65 (S): 0.330 -0.071 0.205 0.729 0.546 0.044 RESID 66 (T): -15.404 0.778 1.654 -2.021 2.150 -0.111 RESID 67 (L): -9.052 0.119 0.080 0.990 1.520 -0.614 RESID 68 (T): 1.732 0.086 -0.963 0.946 0.323 0.612 RESID 69 (N): -1.013 -0.103 ----- 0.939 2.013 0.832 RESID 70 (P): ----- 0.064 1.930 0.853 -1.243 ----- RESID 71 (S): 1.909 0.026 0.600 -0.806 -0.143 0.870 RESID 72 (A): -1.317 -0.312 0.357 0.119 -0.555 0.387 RESID 73 (D): -1.211 0.008 0.859 -0.690 0.143 -0.489 RESID 74 (E): 2.078 -0.084 1.004 -0.019 0.825 0.374 RESID 75 (V): 0.074 -0.261 -1.113 0.760 0.143 -0.273 RESID 76 (K): -2.069 -0.116 -0.391 0.279 0.052 -0.339 RESID 77 (A): -1.106 -0.109 0.391 0.079 -0.053 0.067 RESID 78 (K): 0.868 -0.057 -0.449 0.315 -0.646 -0.047 RESID 79 (L): -3.386 -0.045 2.061 -0.287 -0.056 -0.341 RESID 80 (V): 5.421 0.410 1.393 0.418 0.595 0.075 RESID 81 (K): 2.664 -0.059 0.973 0.529 0.156 0.376 RESID 82 (I): 2.494 -0.125 0.686 1.231 0.800 -0.008 RESID 83 (A): 3.115 -0.227 1.329 0.988 -1.798 -0.388 RESID 84 (G): -0.914 ----- -0.372 0.728 ----- 0.370 RESID 85 (L): -4.117 -0.100 0.156 -1.357 0.470 -0.895 RESID 86 (E): 2.433 -0.152 0.752 0.728 1.244 -0.118 RESID 87 (H): 0.114 -0.156 0.306 1.036 -0.390 0.435 DATA CS_STAT_INFO N RMS: 3.543 ppm Count: 81 Average Difference: 0.460 +/- 3.535 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 90 Average Difference: -0.007 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 82 Average Difference: -0.166 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 1.549 ppm Count: 85 Average Difference: -0.137 +/- 1.552 ppm DATA CS_STAT_INFO CB RMS: 2.282 ppm Count: 80 Average Difference: -0.602 +/- 2.215 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 81 Average Difference: 0.005 +/- 0.532 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.547 -0.352 RESID 2 (V): C 175.805 175.805 174.745 1.060 RESID 2 (V): CA 62.388 62.388 61.308 1.080 RESID 2 (V): CB 32.777 32.777 32.805 -0.028 RESID 3 (T): N 119.229 119.229 116.612 2.617 RESID 3 (T): HA 4.259 4.259 4.744 -0.485 RESID 3 (T): C 173.761 173.761 172.989 0.772 RESID 3 (T): CA 61.673 61.673 62.125 -0.452 RESID 3 (T): CB 69.846 69.846 70.440 -0.594 RESID 3 (T): H 8.256 8.256 8.157 0.099 RESID 4 (A): N 126.635 126.635 128.664 -2.029 RESID 4 (A): HA 4.154 4.154 4.804 -0.650 RESID 4 (A): C 177.002 177.002 176.004 0.998 RESID 4 (A): CA 52.159 52.159 50.667 1.492 RESID 4 (A): CB 19.512 19.512 21.327 -1.815 RESID 4 (A): H 8.367 8.367 9.427 -1.060 RESID 5 (A): N 123.621 123.621 121.665 1.956 RESID 5 (A): HA 4.267 4.267 4.398 -0.131 RESID 5 (A): C 176.288 176.288 176.959 -0.671 RESID 5 (A): CA 52.894 52.894 52.671 0.223 RESID 5 (A): CB 19.494 19.494 19.096 0.398 RESID 5 (A): H 8.374 8.374 8.630 -0.256 RESID 6 (L): N 115.731 115.731 120.337 -4.606 RESID 6 (L): HA 4.648 4.648 4.620 0.028 RESID 6 (L): C 175.007 175.007 175.851 -0.844 RESID 6 (L): CA 54.263 54.263 53.999 0.264 RESID 6 (L): CB 44.224 44.224 41.607 2.617 RESID 6 (L): H 7.478 7.478 7.662 -0.184 RESID 7 (T): N 119.383 119.383 122.827 -3.444 RESID 7 (T): HA 4.906 4.906 4.837 0.069 RESID 7 (T): C 172.657 172.657 173.597 -0.940 RESID 7 (T): CA 61.586 61.586 62.054 -0.468 RESID 7 (T): CB 70.917 70.917 68.622 2.295 RESID 7 (T): H 8.342 8.342 8.982 -0.640 RESID 8 (I): N 124.711 124.711 127.631 -2.920 RESID 8 (I): HA 4.575 4.575 4.384 0.191 RESID 8 (I): C 172.650 172.650 174.215 -1.565 RESID 8 (I): CA 59.206 59.206 60.190 -0.984 RESID 8 (I): CB 40.150 40.150 40.029 0.121 RESID 8 (I): H 9.050 9.050 9.114 -0.064 RESID 9 (Y): N 128.517 128.517 128.086 0.431 RESID 9 (Y): HA 5.425 5.425 4.664 0.761 RESID 9 (Y): C 176.445 176.445 174.765 1.680 RESID 9 (Y): CA 57.397 57.397 57.733 -0.336 RESID 9 (Y): CB 39.232 39.232 38.054 1.178 RESID 9 (Y): H 9.094 9.094 9.200 -0.106 RESID 10 (T): N 112.214 112.214 116.092 -3.878 RESID 10 (T): HA 4.778 4.778 4.630 0.148 RESID 10 (T): C 173.410 173.410 173.402 0.008 RESID 10 (T): CA 59.893 59.893 60.118 -0.225 RESID 10 (T): CB 72.063 72.063 71.591 0.472 RESID 10 (T): H 8.824 8.824 7.975 0.849 RESID 11 (T): N 103.866 103.866 119.007 -15.141 RESID 11 (T): HA 4.585 4.585 4.380 0.205 RESID 11 (T): C 176.335 176.335 175.518 0.817 RESID 11 (T): CA 60.389 60.389 61.246 -0.857 RESID 11 (T): CB 72.584 72.584 69.682 2.902 RESID 11 (T): H 6.667 6.667 8.425 -1.758 RESID 12 (S): N 116.991 116.991 116.939 0.052 RESID 12 (S): HA 4.134 4.134 4.293 -0.159 RESID 12 (S): C 174.863 174.863 175.498 -0.635 RESID 12 (S): CA 61.183 61.183 59.824 1.359 RESID 12 (S): CB 62.845 62.845 63.301 -0.456 RESID 12 (S): H 9.561 9.561 8.350 1.211 RESID 13 (W): N 117.675 117.675 120.319 -2.644 RESID 13 (W): HA 4.775 4.775 4.749 0.026 RESID 13 (W): C 175.144 175.144 174.605 0.539 RESID 13 (W): CA 54.555 54.555 55.955 -1.400 RESID 13 (W): CB 28.292 28.292 28.099 0.193 RESID 13 (W): H 6.996 6.996 7.227 -0.231 RESID 14 (C): N 120.513 120.513 125.935 -5.422 RESID 14 (C): HA 4.498 4.498 4.635 -0.137 RESID 14 (C): CA 53.859 53.859 58.713 -4.854 RESID 14 (C): CB 44.419 44.419 30.293 14.126 RESID 14 (C): H 6.755 6.755 8.120 -1.365 RESID 16 (Y): HA 4.377 4.377 4.277 0.100 RESID 16 (Y): C 177.495 177.495 177.301 0.194 RESID 16 (Y): CA 60.662 60.662 61.143 -0.481 RESID 16 (Y): CB 37.852 37.852 38.552 -0.700 RESID 17 (C): N 114.160 114.160 117.915 -3.755 RESID 17 (C): HA 3.923 3.923 4.157 -0.234 RESID 17 (C): C 174.680 174.680 176.582 -1.902 RESID 17 (C): CA 65.302 65.302 62.343 2.959 RESID 17 (C): CB 33.986 33.986 26.059 7.927 RESID 17 (C): H 8.495 8.495 7.858 0.637 RESID 18 (L): N 119.295 119.295 121.962 -2.667 RESID 18 (L): HA 4.031 4.031 3.958 0.073 RESID 18 (L): C 179.001 179.001 178.684 0.317 RESID 18 (L): CA 58.234 58.234 58.147 0.088 RESID 18 (L): CB 41.205 41.205 41.173 0.032 RESID 18 (L): H 7.311 7.311 7.730 -0.419 RESID 19 (R): N 119.771 119.771 117.418 2.353 RESID 19 (R): HA 3.998 3.998 3.963 0.035 RESID 19 (R): C 178.949 178.949 178.925 0.024 RESID 19 (R): CA 59.597 59.597 59.294 0.303 RESID 19 (R): CB 30.006 30.006 29.755 0.251 RESID 19 (R): H 7.469 7.469 7.854 -0.385 RESID 20 (L): N 120.802 120.802 120.492 0.310 RESID 20 (L): HA 4.097 4.097 4.080 0.017 RESID 20 (L): C 177.928 177.928 177.625 0.303 RESID 20 (L): CA 57.757 57.757 57.355 0.402 RESID 20 (L): CB 40.940 40.940 41.764 -0.824 RESID 20 (L): H 8.150 8.150 7.436 0.714 RESID 21 (K): N 117.910 117.910 119.183 -1.273 RESID 21 (K): HA 3.280 3.280 3.500 -0.220 RESID 21 (K): C 178.851 178.851 178.938 -0.087 RESID 21 (K): CA 61.353 61.353 60.309 1.044 RESID 21 (K): CB 31.698 31.698 32.237 -0.539 RESID 21 (K): H 7.854 7.854 8.267 -0.413 RESID 22 (T): N 115.451 115.451 111.907 3.544 RESID 22 (T): HA 3.889 3.889 4.084 -0.195 RESID 22 (T): C 176.571 176.571 176.167 0.404 RESID 22 (T): CA 66.849 66.849 65.896 0.953 RESID 22 (T): CB 68.793 68.793 68.152 0.641 RESID 22 (T): H 8.125 8.125 8.165 -0.040 RESID 23 (A): N 125.218 125.218 124.060 1.158 RESID 23 (A): HA 4.274 4.274 4.110 0.164 RESID 23 (A): C 180.948 180.948 179.520 1.428 RESID 23 (A): CA 55.003 55.003 54.710 0.293 RESID 23 (A): CB 18.842 18.842 18.191 0.651 RESID 23 (A): H 7.892 7.892 7.366 0.526 RESID 24 (L): N 120.007 120.007 118.267 1.740 RESID 24 (L): HA 4.018 4.018 3.895 0.123 RESID 24 (L): C 179.738 179.738 179.485 0.253 RESID 24 (L): CA 58.807 58.807 57.868 0.939 RESID 24 (L): CB 39.814 39.814 41.464 -1.650 RESID 24 (L): H 8.775 8.775 8.365 0.410 RESID 25 (T): N 118.777 118.777 115.524 3.253 RESID 25 (T): HA 4.175 4.175 4.063 0.112 RESID 25 (T): C 178.539 178.539 177.005 1.534 RESID 25 (T): CA 67.138 67.138 66.683 0.455 RESID 25 (T): CB 68.679 68.679 68.489 0.190 RESID 25 (T): H 8.636 8.636 8.253 0.383 RESID 26 (A): N 126.122 126.122 122.558 3.564 RESID 26 (A): HA 4.188 4.188 4.301 -0.113 RESID 26 (A): C 178.536 178.536 178.107 0.429 RESID 26 (A): CA 55.134 55.134 53.983 1.151 RESID 26 (A): CB 17.887 17.887 18.382 -0.495 RESID 26 (A): H 8.357 8.357 7.854 0.503 RESID 27 (N): N 114.755 114.755 114.983 -0.228 RESID 27 (N): HA 4.697 4.697 4.902 -0.205 RESID 27 (N): C 172.751 172.751 174.580 -1.829 RESID 27 (N): CA 53.712 53.712 52.665 1.047 RESID 27 (N): CB 40.648 40.648 39.696 0.952 RESID 27 (N): H 7.456 7.456 7.544 -0.088 RESID 28 (R): N 115.444 115.444 115.047 0.397 RESID 28 (R): HA 3.934 3.934 3.888 0.046 RESID 28 (R): C 175.075 175.075 175.140 -0.065 RESID 28 (R): CA 57.091 57.091 57.402 -0.311 RESID 28 (R): CB 26.393 26.393 27.370 -0.977 RESID 28 (R): H 8.183 8.183 7.666 0.517 RESID 29 (I): N 120.976 120.976 120.841 0.135 RESID 29 (I): HA 4.079 4.079 4.129 -0.050 RESID 29 (I): C 175.050 175.050 174.767 0.283 RESID 29 (I): CA 60.664 60.664 61.157 -0.493 RESID 29 (I): CB 38.695 38.695 38.044 0.651 RESID 29 (I): H 8.004 8.004 8.082 -0.078 RESID 30 (A): N 131.099 131.099 131.424 -0.325 RESID 30 (A): HA 4.168 4.168 4.411 -0.243 RESID 30 (A): C 176.360 176.360 175.461 0.899 RESID 30 (A): CA 51.819 51.819 51.886 -0.067 RESID 30 (A): CB 19.641 19.641 20.331 -0.690 RESID 30 (A): H 8.329 8.329 8.346 -0.017 RESID 31 (Y): N 114.363 114.363 116.927 -2.564 RESID 31 (Y): HA 5.133 5.133 4.687 0.446 RESID 31 (Y): C 173.470 173.470 173.536 -0.066 RESID 31 (Y): CA 55.522 55.522 55.663 -0.141 RESID 31 (Y): CB 41.184 41.184 40.555 0.629 RESID 31 (Y): H 7.509 7.509 7.663 -0.154 RESID 32 (D): N 120.754 120.754 123.580 -2.826 RESID 32 (D): HA 4.926 4.926 4.879 0.047 RESID 32 (D): C 174.611 174.611 175.226 -0.615 RESID 32 (D): CA 52.875 52.875 53.795 -0.920 RESID 32 (D): CB 42.843 42.843 42.992 -0.149 RESID 32 (D): H 8.517 8.517 8.865 -0.348 RESID 33 (E): N 124.650 124.650 122.650 2.000 RESID 33 (E): HA 5.205 5.205 5.134 0.071 RESID 33 (E): C 175.049 175.049 175.776 -0.727 RESID 33 (E): CA 54.489 54.489 55.055 -0.566 RESID 33 (E): CB 32.425 32.425 31.213 1.212 RESID 33 (E): H 8.836 8.836 8.581 0.255 RESID 34 (V): N 128.112 128.112 122.394 5.718 RESID 34 (V): HA 4.062 4.062 4.081 -0.019 RESID 34 (V): C 173.620 173.620 176.660 -3.040 RESID 34 (V): CA 61.427 61.427 61.364 0.063 RESID 34 (V): CB 34.690 34.690 32.779 1.911 RESID 34 (V): H 8.615 8.615 8.450 0.165 RESID 35 (D): N 127.319 127.319 123.119 4.200 RESID 35 (D): HA 4.937 4.937 4.185 0.752 RESID 35 (D): C 179.260 179.260 177.826 1.434 RESID 35 (D): CA 61.428 61.428 56.912 4.516 RESID 35 (D): CB 41.858 41.858 40.108 1.750 RESID 35 (D): H 8.458 8.458 8.769 -0.311 RESID 36 (I): N 119.537 119.537 115.156 4.381 RESID 36 (I): HA 4.360 4.360 4.082 0.278 RESID 36 (I): C 176.943 176.943 176.544 0.399 RESID 36 (I): CA 63.681 63.681 63.560 0.121 RESID 36 (I): CB 37.637 37.637 37.310 0.327 RESID 36 (I): H 8.833 8.833 7.794 1.039 RESID 37 (E): N 122.074 122.074 118.253 3.821 RESID 37 (E): HA 4.131 4.131 3.965 0.166 RESID 37 (E): C 177.224 177.224 177.593 -0.369 RESID 37 (E): CA 58.503 58.503 58.248 0.255 RESID 37 (E): CB 29.312 29.312 29.253 0.059 RESID 37 (E): H 8.815 8.815 8.330 0.485 RESID 38 (H): N 114.611 114.611 113.495 1.116 RESID 38 (H): HA 4.846 4.846 4.835 0.011 RESID 38 (H): C 174.168 174.168 175.065 -0.897 RESID 38 (H): CA 55.189 55.189 55.624 -0.435 RESID 38 (H): CB 30.936 30.936 31.043 -0.107 RESID 38 (H): H 7.661 7.661 7.917 -0.256 RESID 39 (N): N 117.944 117.944 120.455 -2.511 RESID 39 (N): HA 4.900 4.900 4.732 0.168 RESID 39 (N): C 173.626 173.626 176.051 -2.425 RESID 39 (N): CA 52.634 52.634 51.888 0.746 RESID 39 (N): CB 39.436 39.436 38.531 0.905 RESID 39 (N): H 7.095 7.095 7.909 -0.814 RESID 40 (R): N 126.603 126.603 127.054 -0.451 RESID 40 (R): HA 4.142 4.142 4.160 -0.018 RESID 40 (R): C 178.292 178.292 177.111 1.181 RESID 40 (R): CA 59.371 59.371 58.867 0.504 RESID 40 (R): CB 29.919 29.919 29.735 0.183 RESID 40 (R): H 8.750 8.750 8.443 0.307 RESID 41 (A): N 122.148 122.148 122.828 -0.680 RESID 41 (A): HA 4.202 4.202 4.163 0.039 RESID 41 (A): C 181.236 181.236 179.247 1.989 RESID 41 (A): CA 55.076 55.076 54.895 0.181 RESID 41 (A): CB 17.795 17.795 18.013 -0.218 RESID 41 (A): H 8.460 8.460 7.951 0.509 RESID 42 (A): N 122.394 122.394 119.592 2.802 RESID 42 (A): HA 4.224 4.224 4.203 0.021 RESID 42 (A): C 178.949 178.949 179.025 -0.076 RESID 42 (A): CA 54.423 54.423 54.054 0.369 RESID 42 (A): CB 19.786 19.786 18.441 1.345 RESID 42 (A): H 7.973 7.973 8.121 -0.148 RESID 43 (A): N 120.965 120.965 121.722 -0.757 RESID 43 (A): HA 3.788 3.788 4.083 -0.295 RESID 43 (A): C 179.994 179.994 179.542 0.452 RESID 43 (A): CA 56.189 56.189 54.878 1.311 RESID 43 (A): CB 18.033 18.033 18.272 -0.239 RESID 43 (A): H 8.170 8.170 7.657 0.513 RESID 44 (E): N 117.052 117.052 119.715 -2.663 RESID 44 (E): HA 3.953 3.953 4.051 -0.098 RESID 44 (E): C 179.698 179.698 178.531 1.167 RESID 44 (E): CA 58.934 58.934 58.807 0.127 RESID 44 (E): CB 29.126 29.126 29.417 -0.291 RESID 44 (E): H 8.240 8.240 8.127 0.113 RESID 45 (F): N 122.282 122.282 119.165 3.117 RESID 45 (F): HA 4.232 4.232 4.265 -0.033 RESID 45 (F): C 177.994 177.994 177.133 0.861 RESID 45 (F): CA 61.170 61.170 60.542 0.628 RESID 45 (F): CB 38.225 38.225 38.914 -0.689 RESID 45 (F): H 8.068 8.068 7.523 0.545 RESID 46 (V): N 120.442 120.442 118.912 1.530 RESID 46 (V): HA 2.908 2.908 3.231 -0.323 RESID 46 (V): C 178.852 178.852 177.867 0.985 RESID 46 (V): CA 67.186 67.186 66.448 0.738 RESID 46 (V): CB 31.143 31.143 31.097 0.046 RESID 46 (V): H 8.363 8.363 7.478 0.885 RESID 47 (G): N 105.864 105.864 105.331 0.533 RESID 47 (G): C 176.759 176.759 175.468 1.291 RESID 47 (G): CA 46.690 46.690 46.745 -0.055 RESID 47 (G): H 8.187 8.187 7.659 0.528 RESID 48 (S): N 118.796 118.796 116.342 2.454 RESID 48 (S): HA 4.201 4.201 4.293 -0.092 RESID 48 (S): C 176.571 176.571 175.559 1.012 RESID 48 (S): CA 61.440 61.440 60.739 0.701 RESID 48 (S): CB 62.661 62.661 63.114 -0.453 RESID 48 (S): H 8.045 8.045 7.475 0.570 RESID 49 (V): N 114.967 114.967 114.286 0.681 RESID 49 (V): HA 4.356 4.356 4.016 0.340 RESID 49 (V): C 175.807 175.807 175.280 0.527 RESID 49 (V): CA 62.064 62.064 62.362 -0.298 RESID 49 (V): CB 31.110 31.110 32.165 -1.055 RESID 49 (V): H 7.040 7.040 7.085 -0.045 RESID 50 (N): N 119.765 119.765 119.926 -0.161 RESID 50 (N): HA 5.134 5.134 4.779 0.355 RESID 50 (N): C 176.473 176.473 174.625 1.848 RESID 50 (N): CA 53.454 53.454 52.239 1.214 RESID 50 (N): CB 40.815 40.815 40.586 0.229 RESID 50 (N): H 7.364 7.364 7.567 -0.203 RESID 51 (G): N 110.407 110.407 109.528 0.879 RESID 51 (G): C 174.967 174.967 175.523 -0.556 RESID 51 (G): CA 47.543 47.543 45.270 2.273 RESID 51 (G): H 8.546 8.546 8.638 -0.092 RESID 52 (G): N 106.482 106.482 114.724 -8.242 RESID 52 (G): C 174.134 174.134 174.228 -0.094 RESID 52 (G): CA 44.424 44.424 45.592 -1.168 RESID 52 (G): H 8.810 8.810 8.710 0.100 RESID 53 (N): N 119.129 119.129 121.977 -2.848 RESID 53 (N): HA 4.738 4.738 4.796 -0.058 RESID 53 (N): C 174.828 174.828 174.211 0.617 RESID 53 (N): CA 52.654 52.654 52.319 0.335 RESID 53 (N): CB 40.237 40.237 40.446 -0.209 RESID 53 (N): H 7.330 7.330 8.226 -0.896 RESID 54 (R): N 125.094 125.094 125.458 -0.364 RESID 54 (R): HA 4.134 4.134 4.156 -0.022 RESID 54 (R): C 174.863 174.863 175.374 -0.511 RESID 54 (R): CA 55.132 55.132 56.607 -1.475 RESID 54 (R): CB 27.409 27.409 29.632 -2.223 RESID 54 (R): H 8.826 8.826 8.524 0.302 RESID 55 (T): N 117.920 117.920 120.276 -2.356 RESID 55 (T): HA 4.020 4.020 4.255 -0.235 RESID 55 (T): C 172.459 172.459 175.509 -3.050 RESID 55 (T): CA 63.451 63.451 62.746 0.705 RESID 55 (T): CB 69.158 69.158 69.525 -0.367 RESID 55 (T): H 6.994 6.994 7.843 -0.849 RESID 56 (V): N 117.300 117.300 123.554 -6.254 RESID 56 (V): HA 4.735 4.735 4.054 0.681 RESID 56 (V): CA 56.872 56.872 64.050 -7.178 RESID 56 (V): CB 34.378 34.378 29.119 5.259 RESID 56 (V): H 8.172 8.172 8.545 -0.373 RESID 57 (P): HA 5.350 5.350 4.889 0.461 RESID 57 (P): C 176.879 176.879 175.790 1.089 RESID 57 (P): CA 62.246 62.246 63.197 -0.951 RESID 57 (P): CB 34.293 34.293 30.180 4.113 RESID 58 (T): N 120.440 120.440 121.746 -1.306 RESID 58 (T): HA 5.042 5.042 5.002 0.040 RESID 58 (T): C 172.321 172.321 173.066 -0.745 RESID 58 (T): CA 63.449 63.449 61.574 1.875 RESID 58 (T): CB 71.892 71.892 70.803 1.089 RESID 58 (T): H 7.948 7.948 8.265 -0.317 RESID 59 (V): N 126.444 126.444 128.181 -1.737 RESID 59 (V): HA 5.095 5.095 4.680 0.415 RESID 59 (V): C 173.176 173.176 173.223 -0.047 RESID 59 (V): CA 60.133 60.133 59.634 0.499 RESID 59 (V): CB 34.117 34.117 34.656 -0.539 RESID 59 (V): H 9.428 9.428 9.294 0.134 RESID 60 (K): N 126.183 126.183 129.439 -3.256 RESID 60 (K): HA 5.379 5.379 5.116 0.263 RESID 60 (K): C 175.404 175.404 175.307 0.097 RESID 60 (K): CA 54.611 54.611 54.755 -0.144 RESID 60 (K): CB 37.601 37.601 34.301 3.300 RESID 60 (K): H 9.214 9.214 8.930 0.284 RESID 61 (F): N 126.709 126.709 124.766 1.943 RESID 61 (F): HA 4.736 4.736 5.427 -0.691 RESID 61 (F): C 178.102 178.102 177.727 0.375 RESID 61 (F): CA 58.048 58.048 56.217 1.831 RESID 61 (F): CB 41.221 41.221 41.247 -0.026 RESID 61 (F): H 9.069 9.069 8.130 0.939 RESID 62 (A): N 123.358 123.358 123.308 0.050 RESID 62 (A): HA 4.134 4.134 4.112 0.021 RESID 62 (A): C 177.754 177.754 178.197 -0.443 RESID 62 (A): CA 54.940 54.940 54.586 0.354 RESID 62 (A): CB 19.243 19.243 17.926 1.317 RESID 62 (A): H 9.728 9.728 8.787 0.941 RESID 63 (D): N 113.412 113.412 118.365 -4.953 RESID 63 (D): HA 4.586 4.586 4.484 0.102 RESID 63 (D): C 177.032 177.032 177.746 -0.714 RESID 63 (D): CA 53.141 53.141 54.429 -1.288 RESID 63 (D): CB 40.040 40.040 40.888 -0.848 RESID 63 (D): H 7.675 7.675 8.072 -0.397 RESID 64 (G): N 109.285 109.285 108.005 1.280 RESID 64 (G): C 173.680 173.680 174.355 -0.675 RESID 64 (G): CA 45.328 45.328 45.093 0.235 RESID 64 (G): H 8.361 8.361 8.117 0.244 RESID 65 (S): N 117.733 117.733 116.220 1.513 RESID 65 (S): HA 4.567 4.567 4.992 -0.425 RESID 65 (S): C 173.595 173.595 173.384 0.211 RESID 65 (S): CA 58.964 58.964 56.941 2.022 RESID 65 (S): CB 64.637 64.637 64.022 0.615 RESID 65 (S): H 8.287 8.287 7.950 0.337 RESID 66 (T): N 106.725 106.725 114.250 -7.525 RESID 66 (T): HA 6.250 6.250 5.305 0.945 RESID 66 (T): C 175.730 175.730 173.567 2.163 RESID 66 (T): CA 59.494 59.494 60.683 -1.189 RESID 66 (T): CB 73.049 73.049 70.845 2.204 RESID 66 (T): H 8.221 8.221 8.171 0.050 RESID 67 (L): N 117.517 117.517 125.641 -8.124 RESID 67 (L): HA 4.868 4.868 4.816 0.052 RESID 67 (L): C 176.030 176.030 174.930 1.100 RESID 67 (L): CA 54.768 54.768 53.894 0.874 RESID 67 (L): CB 47.406 47.406 45.325 2.081 RESID 67 (L): H 8.763 8.763 9.257 -0.494 RESID 68 (T): N 120.988 120.988 121.993 -1.005 RESID 68 (T): HA 4.616 4.616 5.013 -0.397 RESID 68 (T): C 173.201 173.201 173.971 -0.770 RESID 68 (T): CA 62.802 62.802 61.482 1.320 RESID 68 (T): CB 69.226 69.226 70.286 -1.060 RESID 68 (T): H 9.226 9.226 8.572 0.654 RESID 69 (N): N 122.679 122.679 118.797 3.882 RESID 69 (N): HA 4.290 4.290 4.571 -0.281 RESID 69 (N): CA 54.466 54.466 53.575 0.890 RESID 69 (N): CB 38.731 38.731 37.120 1.611 RESID 69 (N): H 9.097 9.097 8.605 0.492 RESID 70 (P): HA 4.869 4.869 4.856 0.013 RESID 70 (P): C 177.239 177.239 176.134 1.105 RESID 70 (P): CA 63.057 63.057 62.465 0.592 RESID 70 (P): CB 32.153 32.153 33.554 -1.401 RESID 71 (S): N 115.373 115.373 116.212 -0.839 RESID 71 (S): HA 4.620 4.620 4.661 -0.041 RESID 71 (S): C 175.966 175.966 175.454 0.512 RESID 71 (S): CA 56.624 56.624 57.179 -0.555 RESID 71 (S): CB 65.562 65.562 64.430 1.132 RESID 71 (S): H 8.932 8.932 8.741 0.191 RESID 72 (A): N 124.008 124.008 126.096 -2.088 RESID 72 (A): HA 3.763 3.763 4.053 -0.290 RESID 72 (A): C 179.550 179.550 179.379 0.171 RESID 72 (A): CA 55.970 55.970 55.174 0.796 RESID 72 (A): CB 17.873 17.873 18.281 -0.408 RESID 72 (A): H 9.235 9.235 8.736 0.499 RESID 73 (D): N 116.584 116.584 117.954 -1.370 RESID 73 (D): HA 4.330 4.330 4.355 -0.025 RESID 73 (D): C 179.219 179.219 178.357 0.862 RESID 73 (D): CA 57.583 57.583 57.465 0.118 RESID 73 (D): CB 40.300 40.300 40.603 -0.303 RESID 73 (D): H 8.277 8.277 8.766 -0.489 RESID 74 (E): N 122.057 122.057 120.037 2.020 RESID 74 (E): HA 4.015 4.015 4.017 -0.002 RESID 74 (E): C 180.045 180.045 179.192 0.853 RESID 74 (E): CA 59.199 59.199 59.118 0.081 RESID 74 (E): CB 30.074 30.074 29.637 0.437 RESID 74 (E): H 7.925 7.925 7.528 0.397 RESID 75 (V): N 120.141 120.141 120.151 -0.010 RESID 75 (V): HA 3.681 3.681 3.846 -0.165 RESID 75 (V): C 177.008 177.008 177.894 -0.886 RESID 75 (V): CA 67.172 67.172 66.657 0.515 RESID 75 (V): CB 31.237 31.237 31.110 0.127 RESID 75 (V): H 7.885 7.885 8.142 -0.257 RESID 76 (K): N 118.715 118.715 120.241 -1.526 RESID 76 (K): HA 3.827 3.827 3.974 -0.147 RESID 76 (K): C 178.105 178.105 178.631 -0.526 RESID 76 (K): CA 60.397 60.397 59.914 0.483 RESID 76 (K): CB 32.405 32.405 32.396 0.009 RESID 76 (K): H 8.298 8.298 8.200 0.098 RESID 77 (A): N 118.993 118.993 121.352 -2.359 RESID 77 (A): HA 4.031 4.031 3.994 0.037 RESID 77 (A): C 180.450 180.450 179.532 0.918 RESID 77 (A): CA 54.820 54.820 55.184 -0.363 RESID 77 (A): CB 18.200 18.200 18.357 -0.157 RESID 77 (A): H 7.985 7.985 8.304 -0.319 RESID 78 (K): N 119.952 119.952 118.515 1.437 RESID 78 (K): HA 3.975 3.975 3.902 0.073 RESID 78 (K): C 177.949 177.949 178.617 -0.668 RESID 78 (K): CA 58.079 58.079 58.362 -0.283 RESID 78 (K): CB 31.342 31.342 31.651 -0.309 RESID 78 (K): H 7.480 7.480 8.051 -0.571 RESID 79 (L): N 118.729 118.729 120.654 -1.925 RESID 79 (L): HA 4.036 4.036 4.085 -0.049 RESID 79 (L): C 180.234 180.234 178.816 1.418 RESID 79 (L): CA 58.096 58.096 58.022 0.075 RESID 79 (L): CB 41.776 41.776 42.227 -0.452 RESID 79 (L): H 8.075 8.075 8.042 0.033 RESID 80 (V): N 118.567 118.567 113.733 4.834 RESID 80 (V): HA 3.733 3.733 3.719 0.014 RESID 80 (V): C 178.390 178.390 177.459 0.931 RESID 80 (V): CA 65.895 65.895 65.367 0.528 RESID 80 (V): CB 31.961 31.961 31.807 0.154 RESID 80 (V): H 7.867 7.867 8.066 -0.199 RESID 81 (K): N 121.106 121.106 119.046 2.060 RESID 81 (K): HA 4.092 4.092 4.409 -0.317 RESID 81 (K): C 179.434 179.434 179.376 0.058 RESID 81 (K): CA 58.943 58.943 58.226 0.717 RESID 81 (K): CB 32.497 32.497 32.883 -0.386 RESID 81 (K): H 7.565 7.565 7.488 0.077 RESID 82 (I): N 117.365 117.365 117.870 -0.505 RESID 82 (I): HA 3.953 3.953 4.036 -0.083 RESID 82 (I): C 177.482 177.482 177.061 0.421 RESID 82 (I): CA 63.598 63.598 63.093 0.505 RESID 82 (I): CB 38.372 38.372 37.100 1.272 RESID 82 (I): H 8.124 8.124 8.177 -0.053 RESID 83 (A): N 123.334 123.334 119.930 3.404 RESID 83 (A): HA 4.279 4.279 4.535 -0.256 RESID 83 (A): C 179.104 179.104 177.869 1.235 RESID 83 (A): CA 53.851 53.851 51.807 2.043 RESID 83 (A): CB 18.769 18.769 19.213 -0.444 RESID 83 (A): H 7.867 7.867 7.906 -0.039 RESID 84 (G): N 105.962 105.962 107.893 -1.931 RESID 84 (G): C 174.779 174.779 173.637 1.142 RESID 84 (G): CA 45.847 45.847 45.950 -0.103 RESID 84 (G): H 8.019 8.019 7.807 0.212 RESID 85 (L): N 120.702 120.702 122.682 -1.980 RESID 85 (L): HA 4.275 4.275 4.684 -0.409 RESID 85 (L): C 177.609 177.609 176.018 1.591 RESID 85 (L): CA 55.511 55.511 53.669 1.842 RESID 85 (L): CB 42.449 42.449 42.979 -0.530 RESID 85 (L): H 7.727 7.727 8.232 -0.505 RESID 86 (E): N 120.386 120.386 119.755 0.631 RESID 86 (E): HA 4.154 4.154 4.562 -0.408 RESID 86 (E): C 176.359 176.359 176.317 0.042 RESID 86 (E): CA 56.941 56.941 55.530 1.411 RESID 86 (E): CB 30.180 30.180 30.363 -0.183 RESID 86 (E): H 8.238 8.238 7.356 0.882 RESID 87 (H): N 119.393 119.393 116.350 3.043 RESID 87 (H): HA 4.590 4.590 4.276 0.314 RESID 87 (H): C 174.000 174.000 173.932 0.068 RESID 87 (H): CA 56.146 56.146 57.089 -0.943 RESID 87 (H): CB 30.335 30.335 28.956 1.379 RESID 87 (H): H 8.177 8.177 8.549 -0.372 N HA C CA CB H RESID 3 (T): 2.617 -0.485 0.772 -0.452 -0.594 0.099 RESID 4 (A): -2.029 -0.650 0.998 1.492 -1.815 -1.060 RESID 5 (A): 1.956 -0.131 -0.671 0.223 0.398 -0.256 RESID 6 (L): -4.606 0.028 -0.844 0.264 2.617 -0.184 RESID 7 (T): -3.444 0.069 -0.940 -0.468 2.295 -0.640 RESID 8 (I): -2.920 0.191 -1.565 -0.984 0.121 -0.064 RESID 9 (Y): 0.431 0.761 1.680 -0.336 1.178 -0.106 RESID 10 (T): -3.878 0.148 0.008 -0.225 0.472 0.849 RESID 11 (T): -15.141 0.205 0.817 -0.857 2.902 -1.758 RESID 12 (S): 0.052 -0.159 -0.635 1.359 -0.456 1.211 RESID 13 (W): -2.644 0.026 0.539 -1.400 0.193 -0.231 RESID 14 (C): -5.422 -0.137 ----- -4.854 14.126 -1.365 RESID 16 (Y): ----- 0.100 0.194 -0.481 -0.700 ----- RESID 17 (C): -3.755 -0.234 -1.902 2.959 7.927 0.637 RESID 18 (L): -2.667 0.073 0.317 0.088 0.032 -0.419 RESID 19 (R): 2.353 0.035 0.024 0.303 0.251 -0.385 RESID 20 (L): 0.310 0.017 0.303 0.402 -0.824 0.714 RESID 21 (K): -1.273 -0.220 -0.087 1.044 -0.539 -0.413 RESID 22 (T): 3.544 -0.195 0.404 0.953 0.641 -0.040 RESID 23 (A): 1.158 0.164 1.428 0.293 0.651 0.526 RESID 24 (L): 1.740 0.123 0.253 0.939 -1.650 0.410 RESID 25 (T): 3.253 0.112 1.534 0.455 0.190 0.383 RESID 26 (A): 3.564 -0.113 0.429 1.151 -0.495 0.503 RESID 27 (N): -0.228 -0.205 -1.829 1.047 0.952 -0.088 RESID 28 (R): 0.397 0.046 -0.065 -0.311 -0.977 0.517 RESID 29 (I): 0.135 -0.050 0.283 -0.493 0.651 -0.078 RESID 30 (A): -0.325 -0.243 0.899 -0.067 -0.690 -0.017 RESID 31 (Y): -2.564 0.446 -0.066 -0.141 0.629 -0.154 RESID 32 (D): -2.826 0.047 -0.615 -0.920 -0.149 -0.348 RESID 33 (E): 2.000 0.071 -0.727 -0.566 1.212 0.255 RESID 34 (V): 5.718 -0.019 -3.040 0.063 1.911 0.165 RESID 35 (D): 4.200 0.752 1.434 4.516 1.750 -0.311 RESID 36 (I): 4.381 0.278 0.399 0.121 0.327 1.039 RESID 37 (E): 3.821 0.166 -0.369 0.255 0.059 0.485 RESID 38 (H): 1.116 0.011 -0.897 -0.435 -0.107 -0.256 RESID 39 (N): -2.511 0.168 -2.425 0.746 0.905 -0.814 RESID 40 (R): -0.451 -0.018 1.181 0.504 0.183 0.307 RESID 41 (A): -0.680 0.039 1.989 0.181 -0.218 0.509 RESID 42 (A): 2.802 0.021 -0.076 0.369 1.345 -0.148 RESID 43 (A): -0.757 -0.295 0.452 1.311 -0.239 0.513 RESID 44 (E): -2.663 -0.098 1.167 0.127 -0.291 0.113 RESID 45 (F): 3.117 -0.033 0.861 0.628 -0.689 0.545 RESID 46 (V): 1.530 -0.323 0.985 0.738 0.046 0.885 RESID 47 (G): 0.533 ----- 1.291 -0.055 ----- 0.528 RESID 48 (S): 2.454 -0.092 1.012 0.701 -0.453 0.570 RESID 49 (V): 0.681 0.340 0.527 -0.298 -1.055 -0.045 RESID 50 (N): -0.161 0.355 1.848 1.214 0.229 -0.203 RESID 51 (G): 0.879 ----- -0.556 2.273 ----- -0.092 RESID 52 (G): -8.242 ----- -0.094 -1.168 ----- 0.100 RESID 53 (N): -2.848 -0.058 0.617 0.335 -0.209 -0.896 RESID 54 (R): -0.364 -0.022 -0.511 -1.475 -2.223 0.302 RESID 55 (T): -2.356 -0.235 -3.050 0.705 -0.367 -0.849 RESID 56 (V): -6.254 0.681 ----- -7.178 5.259 -0.373 RESID 57 (P): ----- 0.461 1.089 -0.951 4.113 ----- RESID 58 (T): -1.306 0.040 -0.745 1.875 1.089 -0.317 RESID 59 (V): -1.737 0.415 -0.047 0.499 -0.539 0.134 RESID 60 (K): -3.256 0.263 0.097 -0.144 3.300 0.284 RESID 61 (F): 1.943 -0.691 0.375 1.831 -0.026 0.939 RESID 62 (A): 0.050 0.021 -0.443 0.354 1.317 0.941 RESID 63 (D): -4.953 0.102 -0.714 -1.288 -0.848 -0.397 RESID 64 (G): 1.280 ----- -0.675 0.235 ----- 0.244 RESID 65 (S): 1.513 -0.425 0.211 2.022 0.615 0.337 RESID 66 (T): -7.525 0.945 2.163 -1.189 2.204 0.050 RESID 67 (L): -8.124 0.052 1.100 0.874 2.081 -0.494 RESID 68 (T): -1.005 -0.397 -0.770 1.320 -1.060 0.654 RESID 69 (N): 3.882 -0.281 ----- 0.890 1.611 0.492 RESID 70 (P): ----- 0.013 1.105 0.592 -1.401 ----- RESID 71 (S): -0.839 -0.041 0.512 -0.555 1.132 0.191 RESID 72 (A): -2.088 -0.290 0.171 0.796 -0.408 0.499 RESID 73 (D): -1.370 -0.025 0.862 0.118 -0.303 -0.489 RESID 74 (E): 2.020 -0.002 0.853 0.081 0.437 0.397 RESID 75 (V): -0.010 -0.165 -0.886 0.515 0.127 -0.257 RESID 76 (K): -1.526 -0.147 -0.526 0.483 0.009 0.098 RESID 77 (A): -2.359 0.037 0.918 -0.363 -0.157 -0.319 RESID 78 (K): 1.437 0.073 -0.668 -0.283 -0.309 -0.571 RESID 79 (L): -1.925 -0.049 1.418 0.075 -0.452 0.033 RESID 80 (V): 4.834 0.014 0.931 0.528 0.154 -0.199 RESID 81 (K): 2.060 -0.317 0.058 0.717 -0.386 0.077 RESID 82 (I): -0.505 -0.083 0.421 0.505 1.272 -0.053 RESID 83 (A): 3.404 -0.256 1.235 2.043 -0.444 -0.039 RESID 84 (G): -1.931 ----- 1.142 -0.103 ----- 0.212 RESID 85 (L): -1.980 -0.409 1.591 1.842 -0.530 -0.505 RESID 86 (E): 0.631 -0.408 0.042 1.411 -0.183 0.882 RESID 87 (H): 3.043 0.314 0.068 -0.943 1.379 -0.372 DATA CS_STAT_INFO N RMS: 3.408 ppm Count: 81 Average Difference: 0.526 +/- 3.388 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 90 Average Difference: -0.021 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 82 Average Difference: -0.191 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.410 ppm Count: 85 Average Difference: -0.229 +/- 1.400 ppm DATA CS_STAT_INFO CB RMS: 2.225 ppm Count: 80 Average Difference: -0.606 +/- 2.155 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 81 Average Difference: -0.037 +/- 0.542 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.223 -0.028 RESID 2 (V): C 175.805 175.805 176.158 -0.353 RESID 2 (V): CA 62.388 62.388 63.142 -0.754 RESID 2 (V): CB 32.777 32.777 29.615 3.162 RESID 3 (T): N 119.229 119.229 120.669 -1.440 RESID 3 (T): HA 4.259 4.259 4.253 0.006 RESID 3 (T): C 173.761 173.761 174.202 -0.441 RESID 3 (T): CA 61.673 61.673 63.340 -1.667 RESID 3 (T): CB 69.846 69.846 69.429 0.417 RESID 3 (T): H 8.256 8.256 8.345 -0.089 RESID 4 (A): N 126.635 126.635 122.113 4.522 RESID 4 (A): HA 4.154 4.154 4.673 -0.519 RESID 4 (A): C 177.002 177.002 175.519 1.483 RESID 4 (A): CA 52.159 52.159 51.178 0.981 RESID 4 (A): CB 19.512 19.512 21.431 -1.919 RESID 4 (A): H 8.367 8.367 7.267 1.100 RESID 5 (A): N 123.621 123.621 121.191 2.430 RESID 5 (A): HA 4.267 4.267 4.501 -0.234 RESID 5 (A): C 176.288 176.288 175.842 0.446 RESID 5 (A): CA 52.894 52.894 52.142 0.752 RESID 5 (A): CB 19.494 19.494 19.965 -0.471 RESID 5 (A): H 8.374 8.374 8.650 -0.276 RESID 6 (L): N 115.731 115.731 119.114 -3.383 RESID 6 (L): HA 4.648 4.648 4.709 -0.061 RESID 6 (L): C 175.007 175.007 174.604 0.403 RESID 6 (L): CA 54.263 54.263 54.361 -0.098 RESID 6 (L): CB 44.224 44.224 45.927 -1.703 RESID 6 (L): H 7.478 7.478 7.392 0.086 RESID 7 (T): N 119.383 119.383 123.219 -3.836 RESID 7 (T): HA 4.906 4.906 5.261 -0.355 RESID 7 (T): C 172.657 172.657 173.355 -0.698 RESID 7 (T): CA 61.586 61.586 61.772 -0.186 RESID 7 (T): CB 70.917 70.917 69.716 1.201 RESID 7 (T): H 8.342 8.342 9.003 -0.661 RESID 8 (I): N 124.711 124.711 126.151 -1.440 RESID 8 (I): HA 4.575 4.575 4.636 -0.061 RESID 8 (I): C 172.650 172.650 174.211 -1.561 RESID 8 (I): CA 59.206 59.206 59.630 -0.424 RESID 8 (I): CB 40.150 40.150 41.919 -1.770 RESID 8 (I): H 9.050 9.050 9.165 -0.115 RESID 9 (Y): N 128.517 128.517 125.221 3.296 RESID 9 (Y): HA 5.425 5.425 4.657 0.768 RESID 9 (Y): C 176.445 176.445 174.895 1.550 RESID 9 (Y): CA 57.397 57.397 57.815 -0.418 RESID 9 (Y): CB 39.232 39.232 39.798 -0.566 RESID 9 (Y): H 9.094 9.094 8.861 0.233 RESID 10 (T): N 112.214 112.214 113.600 -1.386 RESID 10 (T): HA 4.778 4.778 4.716 0.062 RESID 10 (T): C 173.410 173.410 172.872 0.538 RESID 10 (T): CA 59.893 59.893 60.362 -0.469 RESID 10 (T): CB 72.063 72.063 71.781 0.282 RESID 10 (T): H 8.824 8.824 8.171 0.653 RESID 11 (T): N 103.866 103.866 111.708 -7.842 RESID 11 (T): HA 4.585 4.585 4.353 0.232 RESID 11 (T): C 176.335 176.335 174.863 1.472 RESID 11 (T): CA 60.389 60.389 59.935 0.454 RESID 11 (T): CB 72.584 72.584 71.501 1.083 RESID 11 (T): H 6.667 6.667 8.218 -1.551 RESID 12 (S): N 116.991 116.991 114.754 2.237 RESID 12 (S): HA 4.134 4.134 4.541 -0.407 RESID 12 (S): C 174.863 174.863 174.838 0.025 RESID 12 (S): CA 61.183 61.183 59.501 1.682 RESID 12 (S): CB 62.845 62.845 63.511 -0.666 RESID 12 (S): H 9.561 9.561 9.220 0.342 RESID 13 (W): N 117.675 117.675 120.678 -3.003 RESID 13 (W): HA 4.775 4.775 4.817 -0.042 RESID 13 (W): C 175.144 175.144 175.691 -0.547 RESID 13 (W): CA 54.555 54.555 55.182 -0.627 RESID 13 (W): CB 28.292 28.292 27.642 0.650 RESID 13 (W): H 6.996 6.996 7.516 -0.520 RESID 14 (C): N 120.513 120.513 118.006 2.507 RESID 14 (C): HA 4.498 4.498 4.825 -0.327 RESID 14 (C): CA 53.859 53.859 58.246 -4.387 RESID 14 (C): CB 44.419 44.419 30.036 14.383 RESID 14 (C): H 6.755 6.755 7.508 -0.753 RESID 16 (Y): HA 4.377 4.377 4.274 0.103 RESID 16 (Y): C 177.495 177.495 176.834 0.661 RESID 16 (Y): CA 60.662 60.662 60.268 0.394 RESID 16 (Y): CB 37.852 37.852 38.774 -0.922 RESID 17 (C): N 114.160 114.160 116.249 -2.089 RESID 17 (C): HA 3.923 3.923 4.019 -0.096 RESID 17 (C): C 174.680 174.680 176.667 -1.987 RESID 17 (C): CA 65.302 65.302 60.562 4.740 RESID 17 (C): CB 33.986 33.986 26.046 7.941 RESID 17 (C): H 8.495 8.495 8.167 0.328 RESID 18 (L): N 119.295 119.295 121.333 -2.038 RESID 18 (L): HA 4.031 4.031 3.970 0.061 RESID 18 (L): C 179.001 179.001 178.944 0.057 RESID 18 (L): CA 58.234 58.234 56.854 1.380 RESID 18 (L): CB 41.205 41.205 41.050 0.155 RESID 18 (L): H 7.311 7.311 7.502 -0.191 RESID 19 (R): N 119.771 119.771 120.432 -0.661 RESID 19 (R): HA 3.998 3.998 3.947 0.051 RESID 19 (R): C 178.949 178.949 178.432 0.517 RESID 19 (R): CA 59.597 59.597 59.438 0.159 RESID 19 (R): CB 30.006 30.006 29.942 0.064 RESID 19 (R): H 7.469 7.469 7.441 0.028 RESID 20 (L): N 120.802 120.802 119.662 1.140 RESID 20 (L): HA 4.097 4.097 3.970 0.127 RESID 20 (L): C 177.928 177.928 178.038 -0.110 RESID 20 (L): CA 57.757 57.757 57.769 -0.012 RESID 20 (L): CB 40.940 40.940 41.707 -0.767 RESID 20 (L): H 8.150 8.150 7.427 0.723 RESID 21 (K): N 117.910 117.910 118.884 -0.974 RESID 21 (K): HA 3.280 3.280 3.561 -0.281 RESID 21 (K): C 178.851 178.851 178.802 0.049 RESID 21 (K): CA 61.353 61.353 60.159 1.194 RESID 21 (K): CB 31.698 31.698 32.363 -0.665 RESID 21 (K): H 7.854 7.854 8.142 -0.288 RESID 22 (T): N 115.451 115.451 112.907 2.544 RESID 22 (T): HA 3.889 3.889 4.122 -0.233 RESID 22 (T): C 176.571 176.571 176.347 0.224 RESID 22 (T): CA 66.849 66.849 65.698 1.151 RESID 22 (T): CB 68.793 68.793 68.246 0.547 RESID 22 (T): H 8.125 8.125 7.956 0.169 RESID 23 (A): N 125.218 125.218 124.401 0.817 RESID 23 (A): HA 4.274 4.274 4.074 0.200 RESID 23 (A): C 180.948 180.948 179.697 1.251 RESID 23 (A): CA 55.003 55.003 54.918 0.085 RESID 23 (A): CB 18.842 18.842 18.156 0.686 RESID 23 (A): H 7.892 7.892 7.736 0.156 RESID 24 (L): N 120.007 120.007 117.748 2.259 RESID 24 (L): HA 4.018 4.018 3.962 0.056 RESID 24 (L): C 179.738 179.738 179.318 0.420 RESID 24 (L): CA 58.807 58.807 57.768 1.039 RESID 24 (L): CB 39.814 39.814 41.618 -1.804 RESID 24 (L): H 8.775 8.775 8.395 0.380 RESID 25 (T): N 118.777 118.777 116.386 2.391 RESID 25 (T): HA 4.175 4.175 4.135 0.040 RESID 25 (T): C 178.539 178.539 177.097 1.442 RESID 25 (T): CA 67.138 67.138 66.797 0.341 RESID 25 (T): CB 68.679 68.679 68.528 0.151 RESID 25 (T): H 8.636 8.636 8.002 0.634 RESID 26 (A): N 126.122 126.122 122.771 3.351 RESID 26 (A): HA 4.188 4.188 4.233 -0.045 RESID 26 (A): C 178.536 178.536 177.925 0.611 RESID 26 (A): CA 55.134 55.134 54.256 0.878 RESID 26 (A): CB 17.887 17.887 18.367 -0.480 RESID 26 (A): H 8.357 8.357 8.088 0.269 RESID 27 (N): N 114.755 114.755 115.389 -0.634 RESID 27 (N): HA 4.697 4.697 4.711 -0.014 RESID 27 (N): C 172.751 172.751 175.155 -2.404 RESID 27 (N): CA 53.712 53.712 52.914 0.798 RESID 27 (N): CB 40.648 40.648 38.866 1.782 RESID 27 (N): H 7.456 7.456 7.378 0.078 RESID 28 (R): N 115.444 115.444 115.125 0.319 RESID 28 (R): HA 3.934 3.934 4.001 -0.067 RESID 28 (R): C 175.075 175.075 175.158 -0.083 RESID 28 (R): CA 57.091 57.091 56.903 0.188 RESID 28 (R): CB 26.393 26.393 27.032 -0.639 RESID 28 (R): H 8.183 8.183 8.040 0.143 RESID 29 (I): N 120.976 120.976 120.756 0.220 RESID 29 (I): HA 4.079 4.079 4.164 -0.085 RESID 29 (I): C 175.050 175.050 174.796 0.254 RESID 29 (I): CA 60.664 60.664 61.268 -0.604 RESID 29 (I): CB 38.695 38.695 38.151 0.544 RESID 29 (I): H 8.004 8.004 8.220 -0.216 RESID 30 (A): N 131.099 131.099 131.390 -0.291 RESID 30 (A): HA 4.168 4.168 4.559 -0.391 RESID 30 (A): C 176.360 176.360 175.514 0.846 RESID 30 (A): CA 51.819 51.819 51.246 0.573 RESID 30 (A): CB 19.641 19.641 19.982 -0.341 RESID 30 (A): H 8.329 8.329 8.573 -0.244 RESID 31 (Y): N 114.363 114.363 119.814 -5.451 RESID 31 (Y): HA 5.133 5.133 5.464 -0.331 RESID 31 (Y): C 173.470 173.470 174.080 -0.610 RESID 31 (Y): CA 55.522 55.522 54.747 0.775 RESID 31 (Y): CB 41.184 41.184 41.243 -0.059 RESID 31 (Y): H 7.509 7.509 7.790 -0.281 RESID 32 (D): N 120.754 120.754 120.679 0.075 RESID 32 (D): HA 4.926 4.926 4.852 0.074 RESID 32 (D): C 174.611 174.611 175.089 -0.478 RESID 32 (D): CA 52.875 52.875 53.037 -0.162 RESID 32 (D): CB 42.843 42.843 43.329 -0.486 RESID 32 (D): H 8.517 8.517 9.022 -0.505 RESID 33 (E): N 124.650 124.650 120.509 4.141 RESID 33 (E): HA 5.205 5.205 5.433 -0.228 RESID 33 (E): C 175.049 175.049 175.987 -0.938 RESID 33 (E): CA 54.489 54.489 54.249 0.240 RESID 33 (E): CB 32.425 32.425 31.802 0.623 RESID 33 (E): H 8.836 8.836 8.507 0.329 RESID 34 (V): N 128.112 128.112 122.285 5.827 RESID 34 (V): HA 4.062 4.062 4.122 -0.060 RESID 34 (V): C 173.620 173.620 176.106 -2.486 RESID 34 (V): CA 61.427 61.427 61.382 0.045 RESID 34 (V): CB 34.690 34.690 32.963 1.727 RESID 34 (V): H 8.615 8.615 8.301 0.314 RESID 35 (D): N 127.319 127.319 125.806 1.513 RESID 35 (D): HA 4.937 4.937 4.378 0.559 RESID 35 (D): C 179.260 179.260 178.161 1.099 RESID 35 (D): CA 61.428 61.428 56.938 4.490 RESID 35 (D): CB 41.858 41.858 40.255 1.603 RESID 35 (D): H 8.458 8.458 8.936 -0.478 RESID 36 (I): N 119.537 119.537 116.306 3.231 RESID 36 (I): HA 4.360 4.360 4.052 0.308 RESID 36 (I): C 176.943 176.943 177.289 -0.346 RESID 36 (I): CA 63.681 63.681 63.597 0.083 RESID 36 (I): CB 37.637 37.637 37.602 0.035 RESID 36 (I): H 8.833 8.833 7.327 1.506 RESID 37 (E): N 122.074 122.074 119.289 2.785 RESID 37 (E): HA 4.131 4.131 3.824 0.307 RESID 37 (E): C 177.224 177.224 177.392 -0.168 RESID 37 (E): CA 58.503 58.503 59.087 -0.584 RESID 37 (E): CB 29.312 29.312 29.395 -0.083 RESID 37 (E): H 8.815 8.815 8.372 0.443 RESID 38 (H): N 114.611 114.611 115.996 -1.385 RESID 38 (H): HA 4.846 4.846 4.707 0.139 RESID 38 (H): C 174.168 174.168 175.311 -1.143 RESID 38 (H): CA 55.189 55.189 56.563 -1.374 RESID 38 (H): CB 30.936 30.936 31.650 -0.714 RESID 38 (H): H 7.661 7.661 8.197 -0.536 RESID 39 (N): N 117.944 117.944 119.050 -1.106 RESID 39 (N): HA 4.900 4.900 4.664 0.236 RESID 39 (N): C 173.626 173.626 175.744 -2.118 RESID 39 (N): CA 52.634 52.634 51.742 0.892 RESID 39 (N): CB 39.436 39.436 38.441 0.995 RESID 39 (N): H 7.095 7.095 8.294 -1.199 RESID 40 (R): N 126.603 126.603 126.687 -0.084 RESID 40 (R): HA 4.142 4.142 4.245 -0.103 RESID 40 (R): C 178.292 178.292 176.910 1.382 RESID 40 (R): CA 59.371 59.371 58.554 0.817 RESID 40 (R): CB 29.919 29.919 29.742 0.176 RESID 40 (R): H 8.750 8.750 8.359 0.391 RESID 41 (A): N 122.148 122.148 122.836 -0.688 RESID 41 (A): HA 4.202 4.202 4.169 0.033 RESID 41 (A): C 181.236 181.236 179.241 1.995 RESID 41 (A): CA 55.076 55.076 54.873 0.203 RESID 41 (A): CB 17.795 17.795 18.023 -0.228 RESID 41 (A): H 8.460 8.460 7.804 0.656 RESID 42 (A): N 122.394 122.394 119.953 2.441 RESID 42 (A): HA 4.224 4.224 4.176 0.048 RESID 42 (A): C 178.949 178.949 179.043 -0.094 RESID 42 (A): CA 54.423 54.423 54.229 0.194 RESID 42 (A): CB 19.786 19.786 18.364 1.422 RESID 42 (A): H 7.973 7.973 8.201 -0.228 RESID 43 (A): N 120.965 120.965 121.378 -0.413 RESID 43 (A): HA 3.788 3.788 4.114 -0.326 RESID 43 (A): C 179.994 179.994 179.586 0.408 RESID 43 (A): CA 56.189 56.189 55.037 1.152 RESID 43 (A): CB 18.033 18.033 18.294 -0.261 RESID 43 (A): H 8.170 8.170 7.760 0.410 RESID 44 (E): N 117.052 117.052 119.757 -2.705 RESID 44 (E): HA 3.953 3.953 4.099 -0.146 RESID 44 (E): C 179.698 179.698 178.548 1.150 RESID 44 (E): CA 58.934 58.934 58.924 0.010 RESID 44 (E): CB 29.126 29.126 29.486 -0.360 RESID 44 (E): H 8.240 8.240 7.799 0.441 RESID 45 (F): N 122.282 122.282 120.392 1.890 RESID 45 (F): HA 4.232 4.232 4.205 0.027 RESID 45 (F): C 177.994 177.994 177.102 0.892 RESID 45 (F): CA 61.170 61.170 61.065 0.105 RESID 45 (F): CB 38.225 38.225 39.162 -0.937 RESID 45 (F): H 8.068 8.068 7.500 0.568 RESID 46 (V): N 120.442 120.442 118.652 1.790 RESID 46 (V): HA 2.908 2.908 3.150 -0.242 RESID 46 (V): C 178.852 178.852 178.000 0.852 RESID 46 (V): CA 67.186 67.186 66.377 0.809 RESID 46 (V): CB 31.143 31.143 30.495 0.648 RESID 46 (V): H 8.363 8.363 8.164 0.199 RESID 47 (G): N 105.864 105.864 107.434 -1.570 RESID 47 (G): C 176.759 176.759 175.549 1.210 RESID 47 (G): CA 46.690 46.690 47.250 -0.560 RESID 47 (G): H 8.187 8.187 8.184 0.003 RESID 48 (S): N 118.796 118.796 114.882 3.914 RESID 48 (S): HA 4.201 4.201 4.311 -0.110 RESID 48 (S): C 176.571 176.571 175.540 1.031 RESID 48 (S): CA 61.440 61.440 59.966 1.474 RESID 48 (S): CB 62.661 62.661 63.741 -1.080 RESID 48 (S): H 8.045 8.045 7.448 0.597 RESID 49 (V): N 114.967 114.967 119.839 -4.872 RESID 49 (V): HA 4.356 4.356 3.613 0.743 RESID 49 (V): C 175.807 175.807 175.975 -0.168 RESID 49 (V): CA 62.064 62.064 64.616 -2.552 RESID 49 (V): CB 31.110 31.110 31.867 -0.757 RESID 49 (V): H 7.040 7.040 7.298 -0.258 RESID 50 (N): N 119.765 119.765 116.028 3.737 RESID 50 (N): HA 5.134 5.134 4.583 0.551 RESID 50 (N): C 176.473 176.473 175.175 1.298 RESID 50 (N): CA 53.454 53.454 53.465 -0.011 RESID 50 (N): CB 40.815 40.815 39.882 0.933 RESID 50 (N): H 7.364 7.364 7.762 -0.398 RESID 51 (G): N 110.407 110.407 107.329 3.078 RESID 51 (G): C 174.967 174.967 174.570 0.397 RESID 51 (G): CA 47.543 47.543 45.597 1.946 RESID 51 (G): H 8.546 8.546 8.660 -0.114 RESID 52 (G): N 106.482 106.482 108.974 -2.492 RESID 52 (G): C 174.134 174.134 174.447 -0.313 RESID 52 (G): CA 44.424 44.424 44.750 -0.326 RESID 52 (G): H 8.810 8.810 8.422 0.388 RESID 53 (N): N 119.129 119.129 118.284 0.845 RESID 53 (N): HA 4.738 4.738 4.805 -0.067 RESID 53 (N): C 174.828 174.828 174.292 0.536 RESID 53 (N): CA 52.654 52.654 52.152 0.502 RESID 53 (N): CB 40.237 40.237 40.612 -0.375 RESID 53 (N): H 7.330 7.330 8.267 -0.937 RESID 54 (R): N 125.094 125.094 123.438 1.656 RESID 54 (R): HA 4.134 4.134 4.319 -0.185 RESID 54 (R): C 174.863 174.863 175.952 -1.089 RESID 54 (R): CA 55.132 55.132 56.998 -1.866 RESID 54 (R): CB 27.409 27.409 29.599 -2.190 RESID 54 (R): H 8.826 8.826 8.576 0.250 RESID 55 (T): N 117.920 117.920 121.707 -3.787 RESID 55 (T): HA 4.020 4.020 4.412 -0.392 RESID 55 (T): C 172.459 172.459 175.224 -2.765 RESID 55 (T): CA 63.451 63.451 61.958 1.493 RESID 55 (T): CB 69.158 69.158 70.010 -0.853 RESID 55 (T): H 6.994 6.994 9.146 -2.152 RESID 56 (V): N 117.300 117.300 125.758 -8.458 RESID 56 (V): HA 4.735 4.735 4.087 0.648 RESID 56 (V): CA 56.872 56.872 66.032 -9.160 RESID 56 (V): CB 34.378 34.378 29.345 5.034 RESID 56 (V): H 8.172 8.172 8.900 -0.728 RESID 57 (P): HA 5.350 5.350 4.892 0.458 RESID 57 (P): C 176.879 176.879 176.019 0.860 RESID 57 (P): CA 62.246 62.246 61.918 0.328 RESID 57 (P): CB 34.293 34.293 29.775 4.518 RESID 58 (T): N 120.440 120.440 117.216 3.224 RESID 58 (T): HA 5.042 5.042 4.779 0.263 RESID 58 (T): C 172.321 172.321 173.460 -1.139 RESID 58 (T): CA 63.449 63.449 63.822 -0.373 RESID 58 (T): CB 71.892 71.892 70.389 1.503 RESID 58 (T): H 7.948 7.948 8.420 -0.472 RESID 59 (V): N 126.444 126.444 125.932 0.512 RESID 59 (V): HA 5.095 5.095 5.065 0.030 RESID 59 (V): C 173.176 173.176 173.355 -0.179 RESID 59 (V): CA 60.133 60.133 59.586 0.547 RESID 59 (V): CB 34.117 34.117 36.225 -2.108 RESID 59 (V): H 9.428 9.428 9.136 0.292 RESID 60 (K): N 126.183 126.183 127.216 -1.033 RESID 60 (K): HA 5.379 5.379 5.298 0.081 RESID 60 (K): C 175.404 175.404 175.097 0.307 RESID 60 (K): CA 54.611 54.611 54.791 -0.180 RESID 60 (K): CB 37.601 37.601 35.343 2.259 RESID 60 (K): H 9.214 9.214 9.084 0.130 RESID 61 (F): N 126.709 126.709 123.919 2.790 RESID 61 (F): HA 4.736 4.736 4.860 -0.124 RESID 61 (F): C 178.102 178.102 177.316 0.786 RESID 61 (F): CA 58.048 58.048 57.540 0.508 RESID 61 (F): CB 41.221 41.221 40.733 0.488 RESID 61 (F): H 9.069 9.069 9.551 -0.482 RESID 62 (A): N 123.358 123.358 124.747 -1.389 RESID 62 (A): HA 4.134 4.134 4.075 0.059 RESID 62 (A): C 177.754 177.754 178.120 -0.366 RESID 62 (A): CA 54.940 54.940 54.528 0.412 RESID 62 (A): CB 19.243 19.243 18.556 0.687 RESID 62 (A): H 9.728 9.728 8.772 0.956 RESID 63 (D): N 113.412 113.412 117.616 -4.204 RESID 63 (D): HA 4.586 4.586 4.511 0.075 RESID 63 (D): C 177.032 177.032 177.703 -0.671 RESID 63 (D): CA 53.141 53.141 54.268 -1.127 RESID 63 (D): CB 40.040 40.040 41.025 -0.985 RESID 63 (D): H 7.675 7.675 7.994 -0.319 RESID 64 (G): N 109.285 109.285 106.925 2.360 RESID 64 (G): C 173.680 173.680 174.327 -0.647 RESID 64 (G): CA 45.328 45.328 45.191 0.136 RESID 64 (G): H 8.361 8.361 8.290 0.071 RESID 65 (S): N 117.733 117.733 117.204 0.529 RESID 65 (S): HA 4.567 4.567 4.678 -0.111 RESID 65 (S): C 173.595 173.595 173.863 -0.268 RESID 65 (S): CA 58.964 58.964 58.727 0.236 RESID 65 (S): CB 64.637 64.637 64.139 0.498 RESID 65 (S): H 8.287 8.287 7.868 0.419 RESID 66 (T): N 106.725 106.725 114.870 -8.145 RESID 66 (T): HA 6.250 6.250 5.610 0.640 RESID 66 (T): C 175.730 175.730 174.174 1.556 RESID 66 (T): CA 59.494 59.494 60.198 -0.704 RESID 66 (T): CB 73.049 73.049 71.450 1.599 RESID 66 (T): H 8.221 8.221 8.288 -0.067 RESID 67 (L): N 117.517 117.517 124.911 -7.394 RESID 67 (L): HA 4.868 4.868 4.814 0.054 RESID 67 (L): C 176.030 176.030 175.942 0.088 RESID 67 (L): CA 54.768 54.768 54.022 0.746 RESID 67 (L): CB 47.406 47.406 46.042 1.364 RESID 67 (L): H 8.763 8.763 9.152 -0.389 RESID 68 (T): N 120.988 120.988 119.037 1.951 RESID 68 (T): HA 4.616 4.616 4.527 0.089 RESID 68 (T): C 173.201 173.201 174.069 -0.868 RESID 68 (T): CA 62.802 62.802 61.922 0.879 RESID 68 (T): CB 69.226 69.226 69.270 -0.044 RESID 68 (T): H 9.226 9.226 8.578 0.648 RESID 69 (N): N 122.679 122.679 121.034 1.645 RESID 69 (N): HA 4.290 4.290 4.591 -0.301 RESID 69 (N): CA 54.466 54.466 53.466 1.000 RESID 69 (N): CB 38.731 38.731 37.387 1.344 RESID 69 (N): H 9.097 9.097 8.734 0.363 RESID 70 (P): HA 4.869 4.869 4.650 0.219 RESID 70 (P): C 177.239 177.239 176.066 1.173 RESID 70 (P): CA 63.057 63.057 62.410 0.647 RESID 70 (P): CB 32.153 32.153 32.901 -0.748 RESID 71 (S): N 115.373 115.373 115.822 -0.449 RESID 71 (S): HA 4.620 4.620 4.485 0.135 RESID 71 (S): C 175.966 175.966 176.040 -0.074 RESID 71 (S): CA 56.624 56.624 57.507 -0.883 RESID 71 (S): CB 65.562 65.562 64.847 0.714 RESID 71 (S): H 8.932 8.932 8.501 0.431 RESID 72 (A): N 124.008 124.008 126.878 -2.870 RESID 72 (A): HA 3.763 3.763 4.051 -0.288 RESID 72 (A): C 179.550 179.550 179.483 0.067 RESID 72 (A): CA 55.970 55.970 55.147 0.823 RESID 72 (A): CB 17.873 17.873 18.356 -0.483 RESID 72 (A): H 9.235 9.235 8.940 0.295 RESID 73 (D): N 116.584 116.584 118.382 -1.798 RESID 73 (D): HA 4.330 4.330 4.343 -0.013 RESID 73 (D): C 179.219 179.219 178.973 0.246 RESID 73 (D): CA 57.583 57.583 58.023 -0.440 RESID 73 (D): CB 40.300 40.300 40.343 -0.042 RESID 73 (D): H 8.277 8.277 8.756 -0.479 RESID 74 (E): N 122.057 122.057 120.538 1.519 RESID 74 (E): HA 4.015 4.015 4.089 -0.074 RESID 74 (E): C 180.045 180.045 179.344 0.701 RESID 74 (E): CA 59.199 59.199 59.129 0.070 RESID 74 (E): CB 30.074 30.074 29.849 0.224 RESID 74 (E): H 7.925 7.925 7.584 0.341 RESID 75 (V): N 120.141 120.141 120.357 -0.216 RESID 75 (V): HA 3.681 3.681 3.863 -0.182 RESID 75 (V): C 177.008 177.008 177.856 -0.848 RESID 75 (V): CA 67.172 67.172 67.005 0.166 RESID 75 (V): CB 31.237 31.237 31.570 -0.333 RESID 75 (V): H 7.885 7.885 8.511 -0.626 RESID 76 (K): N 118.715 118.715 120.099 -1.384 RESID 76 (K): HA 3.827 3.827 3.998 -0.171 RESID 76 (K): C 178.105 178.105 178.532 -0.427 RESID 76 (K): CA 60.397 60.397 59.811 0.586 RESID 76 (K): CB 32.405 32.405 32.391 0.014 RESID 76 (K): H 8.298 8.298 8.226 0.072 RESID 77 (A): N 118.993 118.993 121.185 -2.192 RESID 77 (A): HA 4.031 4.031 4.106 -0.075 RESID 77 (A): C 180.450 180.450 180.090 0.360 RESID 77 (A): CA 54.820 54.820 55.101 -0.281 RESID 77 (A): CB 18.200 18.200 18.301 -0.101 RESID 77 (A): H 7.985 7.985 8.171 -0.186 RESID 78 (K): N 119.952 119.952 118.615 1.337 RESID 78 (K): HA 3.975 3.975 4.083 -0.108 RESID 78 (K): C 177.949 177.949 178.653 -0.704 RESID 78 (K): CA 58.079 58.079 57.909 0.170 RESID 78 (K): CB 31.342 31.342 32.044 -0.702 RESID 78 (K): H 7.480 7.480 8.193 -0.713 RESID 79 (L): N 118.729 118.729 121.842 -3.113 RESID 79 (L): HA 4.036 4.036 4.254 -0.218 RESID 79 (L): C 180.234 180.234 178.217 2.017 RESID 79 (L): CA 58.096 58.096 58.602 -0.506 RESID 79 (L): CB 41.776 41.776 41.927 -0.151 RESID 79 (L): H 8.075 8.075 8.402 -0.327 RESID 80 (V): N 118.567 118.567 114.964 3.603 RESID 80 (V): HA 3.733 3.733 3.547 0.186 RESID 80 (V): C 178.390 178.390 177.740 0.650 RESID 80 (V): CA 65.895 65.895 66.144 -0.249 RESID 80 (V): CB 31.961 31.961 30.837 1.124 RESID 80 (V): H 7.867 7.867 7.920 -0.053 RESID 81 (K): N 121.106 121.106 119.672 1.434 RESID 81 (K): HA 4.092 4.092 4.242 -0.150 RESID 81 (K): C 179.434 179.434 178.740 0.694 RESID 81 (K): CA 58.943 58.943 58.602 0.341 RESID 81 (K): CB 32.497 32.497 32.553 -0.056 RESID 81 (K): H 7.565 7.565 7.325 0.240 RESID 82 (I): N 117.365 117.365 115.869 1.496 RESID 82 (I): HA 3.953 3.953 4.094 -0.141 RESID 82 (I): C 177.482 177.482 176.499 0.983 RESID 82 (I): CA 63.598 63.598 61.987 1.611 RESID 82 (I): CB 38.372 38.372 37.473 0.899 RESID 82 (I): H 8.124 8.124 8.240 -0.116 RESID 83 (A): N 123.334 123.334 120.900 2.434 RESID 83 (A): HA 4.279 4.279 4.364 -0.085 RESID 83 (A): C 179.104 179.104 177.910 1.194 RESID 83 (A): CA 53.851 53.851 52.346 1.504 RESID 83 (A): CB 18.769 18.769 19.206 -0.437 RESID 83 (A): H 7.867 7.867 7.818 0.049 RESID 84 (G): N 105.962 105.962 108.280 -2.318 RESID 84 (G): C 174.779 174.779 173.757 1.022 RESID 84 (G): CA 45.847 45.847 44.782 1.065 RESID 84 (G): H 8.019 8.019 7.584 0.435 RESID 85 (L): N 120.702 120.702 123.719 -3.017 RESID 85 (L): HA 4.275 4.275 4.529 -0.254 RESID 85 (L): C 177.609 177.609 175.999 1.610 RESID 85 (L): CA 55.511 55.511 54.894 0.617 RESID 85 (L): CB 42.449 42.449 41.895 0.554 RESID 85 (L): H 7.727 7.727 8.373 -0.646 RESID 86 (E): N 120.386 120.386 124.455 -4.069 RESID 86 (E): HA 4.154 4.154 4.284 -0.130 RESID 86 (E): C 176.359 176.359 176.831 -0.472 RESID 86 (E): CA 56.941 56.941 56.976 -0.035 RESID 86 (E): CB 30.180 30.180 30.155 0.025 RESID 86 (E): H 8.238 8.238 9.026 -0.788 RESID 87 (H): N 119.393 119.393 118.063 1.330 RESID 87 (H): HA 4.590 4.590 4.587 0.003 RESID 87 (H): C 174.000 174.000 175.312 -1.312 RESID 87 (H): CA 56.146 56.146 58.282 -2.136 RESID 87 (H): CB 30.335 30.335 30.423 -0.088 RESID 87 (H): H 8.177 8.177 8.579 -0.402 N HA C CA CB H RESID 3 (T): -1.440 0.006 -0.441 -1.667 0.417 -0.089 RESID 4 (A): 4.522 -0.519 1.483 0.981 -1.919 1.100 RESID 5 (A): 2.430 -0.234 0.446 0.752 -0.471 -0.276 RESID 6 (L): -3.383 -0.061 0.403 -0.098 -1.703 0.086 RESID 7 (T): -3.836 -0.355 -0.698 -0.186 1.201 -0.661 RESID 8 (I): -1.440 -0.061 -1.561 -0.424 -1.770 -0.115 RESID 9 (Y): 3.296 0.768 1.550 -0.418 -0.566 0.233 RESID 10 (T): -1.386 0.062 0.538 -0.469 0.282 0.653 RESID 11 (T): -7.842 0.232 1.472 0.454 1.083 -1.551 RESID 12 (S): 2.237 -0.407 0.025 1.682 -0.666 0.342 RESID 13 (W): -3.003 -0.042 -0.547 -0.627 0.650 -0.520 RESID 14 (C): 2.507 -0.327 ----- -4.387 14.383 -0.753 RESID 16 (Y): ----- 0.103 0.661 0.394 -0.922 ----- RESID 17 (C): -2.089 -0.096 -1.987 4.740 7.941 0.328 RESID 18 (L): -2.038 0.061 0.057 1.380 0.155 -0.191 RESID 19 (R): -0.661 0.051 0.517 0.159 0.064 0.028 RESID 20 (L): 1.140 0.127 -0.110 -0.012 -0.767 0.723 RESID 21 (K): -0.974 -0.281 0.049 1.194 -0.665 -0.288 RESID 22 (T): 2.544 -0.233 0.224 1.151 0.547 0.169 RESID 23 (A): 0.817 0.200 1.251 0.085 0.686 0.156 RESID 24 (L): 2.259 0.056 0.420 1.039 -1.804 0.380 RESID 25 (T): 2.391 0.040 1.442 0.341 0.151 0.634 RESID 26 (A): 3.351 -0.045 0.611 0.878 -0.480 0.269 RESID 27 (N): -0.634 -0.014 -2.404 0.798 1.782 0.078 RESID 28 (R): 0.319 -0.067 -0.083 0.188 -0.639 0.143 RESID 29 (I): 0.220 -0.085 0.254 -0.604 0.544 -0.216 RESID 30 (A): -0.291 -0.391 0.846 0.573 -0.341 -0.244 RESID 31 (Y): -5.451 -0.331 -0.610 0.775 -0.059 -0.281 RESID 32 (D): 0.075 0.074 -0.478 -0.162 -0.486 -0.505 RESID 33 (E): 4.141 -0.228 -0.938 0.240 0.623 0.329 RESID 34 (V): 5.827 -0.060 -2.486 0.045 1.727 0.314 RESID 35 (D): 1.513 0.559 1.099 4.490 1.603 -0.478 RESID 36 (I): 3.231 0.308 -0.346 0.083 0.035 1.506 RESID 37 (E): 2.785 0.307 -0.168 -0.584 -0.083 0.443 RESID 38 (H): -1.385 0.139 -1.143 -1.374 -0.714 -0.536 RESID 39 (N): -1.106 0.236 -2.118 0.892 0.995 -1.199 RESID 40 (R): -0.084 -0.103 1.382 0.817 0.176 0.391 RESID 41 (A): -0.688 0.033 1.995 0.203 -0.228 0.656 RESID 42 (A): 2.441 0.048 -0.094 0.194 1.422 -0.228 RESID 43 (A): -0.413 -0.326 0.408 1.152 -0.261 0.410 RESID 44 (E): -2.705 -0.146 1.150 0.010 -0.360 0.441 RESID 45 (F): 1.890 0.027 0.892 0.105 -0.937 0.568 RESID 46 (V): 1.790 -0.242 0.852 0.809 0.648 0.199 RESID 47 (G): -1.570 ----- 1.210 -0.560 ----- 0.003 RESID 48 (S): 3.914 -0.110 1.031 1.474 -1.080 0.597 RESID 49 (V): -4.872 0.743 -0.168 -2.552 -0.757 -0.258 RESID 50 (N): 3.737 0.551 1.298 -0.011 0.933 -0.398 RESID 51 (G): 3.078 ----- 0.397 1.946 ----- -0.114 RESID 52 (G): -2.492 ----- -0.313 -0.326 ----- 0.388 RESID 53 (N): 0.845 -0.067 0.536 0.502 -0.375 -0.937 RESID 54 (R): 1.656 -0.185 -1.089 -1.866 -2.190 0.250 RESID 55 (T): -3.787 -0.392 -2.765 1.493 -0.853 -2.152 RESID 56 (V): -8.458 0.648 ----- -9.160 5.034 -0.728 RESID 57 (P): ----- 0.458 0.860 0.328 4.518 ----- RESID 58 (T): 3.224 0.263 -1.139 -0.373 1.503 -0.472 RESID 59 (V): 0.512 0.030 -0.179 0.547 -2.108 0.292 RESID 60 (K): -1.033 0.081 0.307 -0.180 2.259 0.130 RESID 61 (F): 2.790 -0.124 0.786 0.508 0.488 -0.482 RESID 62 (A): -1.389 0.059 -0.366 0.412 0.687 0.956 RESID 63 (D): -4.204 0.075 -0.671 -1.127 -0.985 -0.319 RESID 64 (G): 2.360 ----- -0.647 0.136 ----- 0.071 RESID 65 (S): 0.529 -0.111 -0.268 0.236 0.498 0.419 RESID 66 (T): -8.145 0.640 1.556 -0.704 1.599 -0.067 RESID 67 (L): -7.394 0.054 0.088 0.746 1.364 -0.389 RESID 68 (T): 1.951 0.089 -0.868 0.879 -0.044 0.648 RESID 69 (N): 1.645 -0.301 ----- 1.000 1.344 0.363 RESID 70 (P): ----- 0.219 1.173 0.647 -0.748 ----- RESID 71 (S): -0.449 0.135 -0.074 -0.883 0.714 0.431 RESID 72 (A): -2.870 -0.288 0.067 0.823 -0.483 0.295 RESID 73 (D): -1.798 -0.013 0.246 -0.440 -0.042 -0.479 RESID 74 (E): 1.519 -0.074 0.701 0.070 0.224 0.341 RESID 75 (V): -0.216 -0.182 -0.848 0.166 -0.333 -0.626 RESID 76 (K): -1.384 -0.171 -0.427 0.586 0.014 0.072 RESID 77 (A): -2.192 -0.075 0.360 -0.281 -0.101 -0.186 RESID 78 (K): 1.337 -0.108 -0.704 0.170 -0.702 -0.713 RESID 79 (L): -3.113 -0.218 2.017 -0.506 -0.151 -0.327 RESID 80 (V): 3.603 0.186 0.650 -0.249 1.124 -0.053 RESID 81 (K): 1.434 -0.150 0.694 0.341 -0.056 0.240 RESID 82 (I): 1.496 -0.141 0.983 1.611 0.899 -0.116 RESID 83 (A): 2.434 -0.085 1.194 1.504 -0.437 0.049 RESID 84 (G): -2.318 ----- 1.022 1.065 ----- 0.435 RESID 85 (L): -3.017 -0.254 1.610 0.617 0.554 -0.646 RESID 86 (E): -4.069 -0.130 -0.472 -0.035 0.025 -0.788 RESID 87 (H): 1.330 0.003 -1.312 -2.136 -0.088 -0.402 DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 81 Average Difference: 0.179 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 90 Average Difference: -0.004 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 82 Average Difference: -0.121 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.562 ppm Count: 85 Average Difference: -0.132 +/- 1.565 ppm DATA CS_STAT_INFO CB RMS: 2.219 ppm Count: 80 Average Difference: -0.459 +/- 2.185 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 81 Average Difference: 0.027 +/- 0.568 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.412 -0.217 RESID 2 (V): C 175.805 175.805 175.486 0.319 RESID 2 (V): CA 62.388 62.388 61.383 1.006 RESID 2 (V): CB 32.777 32.777 31.686 1.091 RESID 3 (T): N 119.229 119.229 115.845 3.384 RESID 3 (T): HA 4.259 4.259 4.226 0.033 RESID 3 (T): C 173.761 173.761 174.228 -0.467 RESID 3 (T): CA 61.673 61.673 63.091 -1.418 RESID 3 (T): CB 69.846 69.846 69.058 0.787 RESID 3 (T): H 8.256 8.256 8.147 0.109 RESID 4 (A): N 126.635 126.635 129.717 -3.082 RESID 4 (A): HA 4.154 4.154 4.191 -0.037 RESID 4 (A): C 177.002 177.002 177.253 -0.251 RESID 4 (A): CA 52.159 52.159 52.346 -0.187 RESID 4 (A): CB 19.512 19.512 17.939 1.573 RESID 4 (A): H 8.367 8.367 8.565 -0.198 RESID 5 (A): N 123.621 123.621 126.697 -3.076 RESID 5 (A): HA 4.267 4.267 4.249 0.018 RESID 5 (A): C 176.288 176.288 176.387 -0.099 RESID 5 (A): CA 52.894 52.894 53.449 -0.555 RESID 5 (A): CB 19.494 19.494 19.688 -0.194 RESID 5 (A): H 8.374 8.374 8.059 0.315 RESID 6 (L): N 115.731 115.731 116.621 -0.890 RESID 6 (L): HA 4.648 4.648 4.835 -0.187 RESID 6 (L): C 175.007 175.007 175.622 -0.615 RESID 6 (L): CA 54.263 54.263 52.524 1.739 RESID 6 (L): CB 44.224 44.224 41.775 2.449 RESID 6 (L): H 7.478 7.478 7.640 -0.162 RESID 7 (T): N 119.383 119.383 121.894 -2.511 RESID 7 (T): HA 4.906 4.906 4.803 0.103 RESID 7 (T): C 172.657 172.657 173.695 -1.038 RESID 7 (T): CA 61.586 61.586 62.021 -0.435 RESID 7 (T): CB 70.917 70.917 68.711 2.206 RESID 7 (T): H 8.342 8.342 8.951 -0.609 RESID 8 (I): N 124.711 124.711 127.803 -3.092 RESID 8 (I): HA 4.575 4.575 4.586 -0.011 RESID 8 (I): C 172.650 172.650 174.497 -1.847 RESID 8 (I): CA 59.206 59.206 59.962 -0.756 RESID 8 (I): CB 40.150 40.150 40.088 0.062 RESID 8 (I): H 9.050 9.050 9.120 -0.070 RESID 9 (Y): N 128.517 128.517 127.913 0.604 RESID 9 (Y): HA 5.425 5.425 4.769 0.656 RESID 9 (Y): C 176.445 176.445 174.942 1.503 RESID 9 (Y): CA 57.397 57.397 57.800 -0.403 RESID 9 (Y): CB 39.232 39.232 38.420 0.812 RESID 9 (Y): H 9.094 9.094 8.944 0.150 RESID 10 (T): N 112.214 112.214 114.246 -2.032 RESID 10 (T): HA 4.778 4.778 4.793 -0.015 RESID 10 (T): C 173.410 173.410 173.558 -0.148 RESID 10 (T): CA 59.893 59.893 60.081 -0.188 RESID 10 (T): CB 72.063 72.063 72.032 0.031 RESID 10 (T): H 8.824 8.824 8.075 0.749 RESID 11 (T): N 103.866 103.866 109.717 -5.851 RESID 11 (T): HA 4.585 4.585 4.688 -0.103 RESID 11 (T): C 176.335 176.335 175.276 1.059 RESID 11 (T): CA 60.389 60.389 59.565 0.824 RESID 11 (T): CB 72.584 72.584 70.470 2.114 RESID 11 (T): H 6.667 6.667 7.678 -1.011 RESID 12 (S): N 116.991 116.991 113.866 3.125 RESID 12 (S): HA 4.134 4.134 4.401 -0.267 RESID 12 (S): C 174.863 174.863 174.253 0.610 RESID 12 (S): CA 61.183 61.183 60.058 1.125 RESID 12 (S): CB 62.845 62.845 62.421 0.424 RESID 12 (S): H 9.561 9.561 8.514 1.047 RESID 13 (W): N 117.675 117.675 120.400 -2.725 RESID 13 (W): HA 4.775 4.775 4.836 -0.061 RESID 13 (W): C 175.144 175.144 175.908 -0.764 RESID 13 (W): CA 54.555 54.555 54.975 -0.420 RESID 13 (W): CB 28.292 28.292 28.536 -0.244 RESID 13 (W): H 6.996 6.996 7.160 -0.164 RESID 14 (C): N 120.513 120.513 119.861 0.652 RESID 14 (C): HA 4.498 4.498 4.466 0.032 RESID 14 (C): CA 53.859 53.859 59.716 -5.857 RESID 14 (C): CB 44.419 44.419 26.317 18.102 RESID 14 (C): H 6.755 6.755 7.466 -0.711 RESID 16 (Y): HA 4.377 4.377 4.394 -0.017 RESID 16 (Y): C 177.495 177.495 177.162 0.333 RESID 16 (Y): CA 60.662 60.662 58.811 1.851 RESID 16 (Y): CB 37.852 37.852 37.200 0.652 RESID 17 (C): N 114.160 114.160 117.869 -3.709 RESID 17 (C): HA 3.923 3.923 4.042 -0.119 RESID 17 (C): C 174.680 174.680 176.609 -1.929 RESID 17 (C): CA 65.302 65.302 61.424 3.878 RESID 17 (C): CB 33.986 33.986 25.953 8.033 RESID 17 (C): H 8.495 8.495 7.825 0.670 RESID 18 (L): N 119.295 119.295 119.487 -0.192 RESID 18 (L): HA 4.031 4.031 3.988 0.043 RESID 18 (L): C 179.001 179.001 178.935 0.066 RESID 18 (L): CA 58.234 58.234 57.468 0.766 RESID 18 (L): CB 41.205 41.205 41.001 0.204 RESID 18 (L): H 7.311 7.311 7.821 -0.510 RESID 19 (R): N 119.771 119.771 118.261 1.510 RESID 19 (R): HA 3.998 3.998 4.086 -0.088 RESID 19 (R): C 178.949 178.949 178.551 0.398 RESID 19 (R): CA 59.597 59.597 58.299 1.298 RESID 19 (R): CB 30.006 30.006 29.488 0.518 RESID 19 (R): H 7.469 7.469 7.688 -0.219 RESID 20 (L): N 120.802 120.802 120.510 0.292 RESID 20 (L): HA 4.097 4.097 4.296 -0.199 RESID 20 (L): C 177.928 177.928 177.725 0.203 RESID 20 (L): CA 57.757 57.757 57.016 0.741 RESID 20 (L): CB 40.940 40.940 42.147 -1.207 RESID 20 (L): H 8.150 8.150 7.561 0.589 RESID 21 (K): N 117.910 117.910 119.831 -1.921 RESID 21 (K): HA 3.280 3.280 3.597 -0.317 RESID 21 (K): C 178.851 178.851 178.779 0.072 RESID 21 (K): CA 61.353 61.353 60.055 1.298 RESID 21 (K): CB 31.698 31.698 32.312 -0.614 RESID 21 (K): H 7.854 7.854 7.988 -0.134 RESID 22 (T): N 115.451 115.451 114.611 0.840 RESID 22 (T): HA 3.889 3.889 4.114 -0.225 RESID 22 (T): C 176.571 176.571 176.141 0.430 RESID 22 (T): CA 66.849 66.849 65.900 0.949 RESID 22 (T): CB 68.793 68.793 68.659 0.134 RESID 22 (T): H 8.125 8.125 8.263 -0.138 RESID 23 (A): N 125.218 125.218 124.717 0.501 RESID 23 (A): HA 4.274 4.274 4.172 0.102 RESID 23 (A): C 180.948 180.948 179.414 1.534 RESID 23 (A): CA 55.003 55.003 54.917 0.086 RESID 23 (A): CB 18.842 18.842 18.069 0.773 RESID 23 (A): H 7.892 7.892 7.579 0.313 RESID 24 (L): N 120.007 120.007 118.705 1.302 RESID 24 (L): HA 4.018 4.018 3.959 0.059 RESID 24 (L): C 179.738 179.738 179.200 0.538 RESID 24 (L): CA 58.807 58.807 57.802 1.005 RESID 24 (L): CB 39.814 39.814 41.425 -1.611 RESID 24 (L): H 8.775 8.775 8.136 0.639 RESID 25 (T): N 118.777 118.777 115.926 2.851 RESID 25 (T): HA 4.175 4.175 4.130 0.045 RESID 25 (T): C 178.539 178.539 177.233 1.306 RESID 25 (T): CA 67.138 67.138 66.688 0.450 RESID 25 (T): CB 68.679 68.679 68.456 0.223 RESID 25 (T): H 8.636 8.636 8.311 0.325 RESID 26 (A): N 126.122 126.122 124.474 1.648 RESID 26 (A): HA 4.188 4.188 4.126 0.062 RESID 26 (A): C 178.536 178.536 178.960 -0.424 RESID 26 (A): CA 55.134 55.134 54.995 0.140 RESID 26 (A): CB 17.887 17.887 18.368 -0.481 RESID 26 (A): H 8.357 8.357 8.323 0.034 RESID 27 (N): N 114.755 114.755 114.774 -0.019 RESID 27 (N): HA 4.697 4.697 4.640 0.057 RESID 27 (N): C 172.751 172.751 174.833 -2.082 RESID 27 (N): CA 53.712 53.712 53.781 -0.069 RESID 27 (N): CB 40.648 40.648 38.779 1.869 RESID 27 (N): H 7.456 7.456 8.070 -0.614 RESID 28 (R): N 115.444 115.444 114.744 0.700 RESID 28 (R): HA 3.934 3.934 3.904 0.030 RESID 28 (R): C 175.075 175.075 175.265 -0.190 RESID 28 (R): CA 57.091 57.091 56.860 0.231 RESID 28 (R): CB 26.393 26.393 27.085 -0.692 RESID 28 (R): H 8.183 8.183 7.536 0.647 RESID 29 (I): N 120.976 120.976 119.469 1.507 RESID 29 (I): HA 4.079 4.079 4.139 -0.060 RESID 29 (I): C 175.050 175.050 175.442 -0.392 RESID 29 (I): CA 60.664 60.664 61.257 -0.593 RESID 29 (I): CB 38.695 38.695 38.469 0.226 RESID 29 (I): H 8.004 8.004 8.235 -0.231 RESID 30 (A): N 131.099 131.099 132.069 -0.970 RESID 30 (A): HA 4.168 4.168 4.427 -0.259 RESID 30 (A): C 176.360 176.360 176.192 0.168 RESID 30 (A): CA 51.819 51.819 51.509 0.310 RESID 30 (A): CB 19.641 19.641 19.376 0.265 RESID 30 (A): H 8.329 8.329 8.521 -0.192 RESID 31 (Y): N 114.363 114.363 120.587 -6.224 RESID 31 (Y): HA 5.133 5.133 5.123 0.010 RESID 31 (Y): C 173.470 173.470 173.500 -0.030 RESID 31 (Y): CA 55.522 55.522 55.439 0.083 RESID 31 (Y): CB 41.184 41.184 40.695 0.489 RESID 31 (Y): H 7.509 7.509 7.783 -0.274 RESID 32 (D): N 120.754 120.754 121.736 -0.982 RESID 32 (D): HA 4.926 4.926 4.894 0.032 RESID 32 (D): C 174.611 174.611 174.845 -0.234 RESID 32 (D): CA 52.875 52.875 52.942 -0.067 RESID 32 (D): CB 42.843 42.843 44.151 -1.308 RESID 32 (D): H 8.517 8.517 8.742 -0.225 RESID 33 (E): N 124.650 124.650 123.889 0.761 RESID 33 (E): HA 5.205 5.205 5.231 -0.026 RESID 33 (E): C 175.049 175.049 176.176 -1.127 RESID 33 (E): CA 54.489 54.489 54.435 0.054 RESID 33 (E): CB 32.425 32.425 30.334 2.091 RESID 33 (E): H 8.836 8.836 8.540 0.296 RESID 34 (V): N 128.112 128.112 123.934 4.178 RESID 34 (V): HA 4.062 4.062 3.989 0.073 RESID 34 (V): C 173.620 173.620 176.775 -3.155 RESID 34 (V): CA 61.427 61.427 62.128 -0.701 RESID 34 (V): CB 34.690 34.690 32.385 2.305 RESID 34 (V): H 8.615 8.615 8.635 -0.020 RESID 35 (D): N 127.319 127.319 125.869 1.450 RESID 35 (D): HA 4.937 4.937 4.361 0.576 RESID 35 (D): C 179.260 179.260 178.099 1.161 RESID 35 (D): CA 61.428 61.428 56.800 4.628 RESID 35 (D): CB 41.858 41.858 40.395 1.463 RESID 35 (D): H 8.458 8.458 8.823 -0.365 RESID 36 (I): N 119.537 119.537 113.898 5.639 RESID 36 (I): HA 4.360 4.360 3.797 0.563 RESID 36 (I): C 176.943 176.943 177.598 -0.655 RESID 36 (I): CA 63.681 63.681 63.785 -0.104 RESID 36 (I): CB 37.637 37.637 37.518 0.119 RESID 36 (I): H 8.833 8.833 7.179 1.654 RESID 37 (E): N 122.074 122.074 119.567 2.507 RESID 37 (E): HA 4.131 4.131 3.960 0.171 RESID 37 (E): C 177.224 177.224 177.271 -0.047 RESID 37 (E): CA 58.503 58.503 58.508 -0.006 RESID 37 (E): CB 29.312 29.312 28.924 0.388 RESID 37 (E): H 8.815 8.815 8.423 0.392 RESID 38 (H): N 114.611 114.611 117.778 -3.167 RESID 38 (H): HA 4.846 4.846 4.753 0.093 RESID 38 (H): C 174.168 174.168 173.876 0.292 RESID 38 (H): CA 55.189 55.189 56.196 -1.006 RESID 38 (H): CB 30.936 30.936 31.446 -0.510 RESID 38 (H): H 7.661 7.661 7.933 -0.272 RESID 39 (N): N 117.944 117.944 118.245 -0.301 RESID 39 (N): HA 4.900 4.900 4.928 -0.028 RESID 39 (N): C 173.626 173.626 175.789 -2.163 RESID 39 (N): CA 52.634 52.634 52.178 0.456 RESID 39 (N): CB 39.436 39.436 39.903 -0.467 RESID 39 (N): H 7.095 7.095 7.738 -0.643 RESID 40 (R): N 126.603 126.603 124.360 2.243 RESID 40 (R): HA 4.142 4.142 3.886 0.256 RESID 40 (R): C 178.292 178.292 177.645 0.647 RESID 40 (R): CA 59.371 59.371 59.682 -0.311 RESID 40 (R): CB 29.919 29.919 29.386 0.533 RESID 40 (R): H 8.750 8.750 8.848 -0.098 RESID 41 (A): N 122.148 122.148 122.007 0.141 RESID 41 (A): HA 4.202 4.202 4.130 0.072 RESID 41 (A): C 181.236 181.236 179.646 1.590 RESID 41 (A): CA 55.076 55.076 54.734 0.342 RESID 41 (A): CB 17.795 17.795 17.909 -0.114 RESID 41 (A): H 8.460 8.460 8.487 -0.027 RESID 42 (A): N 122.394 122.394 119.380 3.014 RESID 42 (A): HA 4.224 4.224 4.223 0.001 RESID 42 (A): C 178.949 178.949 179.033 -0.084 RESID 42 (A): CA 54.423 54.423 53.784 0.639 RESID 42 (A): CB 19.786 19.786 18.982 0.804 RESID 42 (A): H 7.973 7.973 7.703 0.270 RESID 43 (A): N 120.965 120.965 121.784 -0.819 RESID 43 (A): HA 3.788 3.788 4.115 -0.327 RESID 43 (A): C 179.994 179.994 179.724 0.270 RESID 43 (A): CA 56.189 56.189 55.001 1.188 RESID 43 (A): CB 18.033 18.033 18.510 -0.477 RESID 43 (A): H 8.170 8.170 7.916 0.254 RESID 44 (E): N 117.052 117.052 118.841 -1.789 RESID 44 (E): HA 3.953 3.953 4.093 -0.140 RESID 44 (E): C 179.698 179.698 178.380 1.318 RESID 44 (E): CA 58.934 58.934 58.574 0.360 RESID 44 (E): CB 29.126 29.126 29.529 -0.403 RESID 44 (E): H 8.240 8.240 8.523 -0.283 RESID 45 (F): N 122.282 122.282 120.128 2.154 RESID 45 (F): HA 4.232 4.232 4.369 -0.137 RESID 45 (F): C 177.994 177.994 176.805 1.189 RESID 45 (F): CA 61.170 61.170 60.237 0.933 RESID 45 (F): CB 38.225 38.225 38.907 -0.682 RESID 45 (F): H 8.068 8.068 7.540 0.528 RESID 46 (V): N 120.442 120.442 117.272 3.170 RESID 46 (V): HA 2.908 2.908 3.179 -0.271 RESID 46 (V): C 178.852 178.852 177.561 1.291 RESID 46 (V): CA 67.186 67.186 65.964 1.222 RESID 46 (V): CB 31.143 31.143 31.172 -0.028 RESID 46 (V): H 8.363 8.363 7.531 0.832 RESID 47 (G): N 105.864 105.864 105.732 0.132 RESID 47 (G): C 176.759 176.759 176.045 0.714 RESID 47 (G): CA 46.690 46.690 46.871 -0.181 RESID 47 (G): H 8.187 8.187 7.420 0.767 RESID 48 (S): N 118.796 118.796 117.947 0.849 RESID 48 (S): HA 4.201 4.201 4.238 -0.037 RESID 48 (S): C 176.571 176.571 176.295 0.276 RESID 48 (S): CA 61.440 61.440 61.204 0.236 RESID 48 (S): CB 62.661 62.661 62.999 -0.338 RESID 48 (S): H 8.045 8.045 7.675 0.370 RESID 49 (V): N 114.967 114.967 114.566 0.401 RESID 49 (V): HA 4.356 4.356 4.005 0.351 RESID 49 (V): C 175.807 175.807 175.975 -0.168 RESID 49 (V): CA 62.064 62.064 63.053 -0.989 RESID 49 (V): CB 31.110 31.110 31.266 -0.156 RESID 49 (V): H 7.040 7.040 7.420 -0.380 RESID 50 (N): N 119.765 119.765 117.872 1.893 RESID 50 (N): HA 5.134 5.134 4.756 0.378 RESID 50 (N): C 176.473 176.473 175.831 0.642 RESID 50 (N): CA 53.454 53.454 53.931 -0.477 RESID 50 (N): CB 40.815 40.815 41.153 -0.338 RESID 50 (N): H 7.364 7.364 7.463 -0.099 RESID 51 (G): N 110.407 110.407 107.876 2.531 RESID 51 (G): C 174.967 174.967 175.337 -0.370 RESID 51 (G): CA 47.543 47.543 45.017 2.526 RESID 51 (G): H 8.546 8.546 8.429 0.117 RESID 52 (G): N 106.482 106.482 110.878 -4.396 RESID 52 (G): C 174.134 174.134 174.473 -0.339 RESID 52 (G): CA 44.424 44.424 45.204 -0.780 RESID 52 (G): H 8.810 8.810 8.306 0.504 RESID 53 (N): N 119.129 119.129 121.670 -2.541 RESID 53 (N): HA 4.738 4.738 4.803 -0.065 RESID 53 (N): C 174.828 174.828 174.732 0.096 RESID 53 (N): CA 52.654 52.654 52.804 -0.151 RESID 53 (N): CB 40.237 40.237 39.570 0.667 RESID 53 (N): H 7.330 7.330 8.057 -0.727 RESID 54 (R): N 125.094 125.094 122.453 2.641 RESID 54 (R): HA 4.134 4.134 4.509 -0.375 RESID 54 (R): C 174.863 174.863 175.366 -0.503 RESID 54 (R): CA 55.132 55.132 55.180 -0.048 RESID 54 (R): CB 27.409 27.409 29.579 -2.170 RESID 54 (R): H 8.826 8.826 8.478 0.348 RESID 55 (T): N 117.920 117.920 119.613 -1.693 RESID 55 (T): HA 4.020 4.020 4.335 -0.315 RESID 55 (T): C 172.459 172.459 175.774 -3.315 RESID 55 (T): CA 63.451 63.451 62.999 0.452 RESID 55 (T): CB 69.158 69.158 69.616 -0.458 RESID 55 (T): H 6.994 6.994 8.011 -1.017 RESID 56 (V): N 117.300 117.300 124.620 -7.320 RESID 56 (V): HA 4.735 4.735 4.065 0.670 RESID 56 (V): CA 56.872 56.872 65.207 -8.335 RESID 56 (V): CB 34.378 34.378 28.970 5.408 RESID 56 (V): H 8.172 8.172 8.669 -0.497 RESID 57 (P): HA 5.350 5.350 4.985 0.365 RESID 57 (P): C 176.879 176.879 175.932 0.947 RESID 57 (P): CA 62.246 62.246 62.277 -0.031 RESID 57 (P): CB 34.293 34.293 29.934 4.359 RESID 58 (T): N 120.440 120.440 120.356 0.084 RESID 58 (T): HA 5.042 5.042 4.987 0.055 RESID 58 (T): C 172.321 172.321 173.039 -0.718 RESID 58 (T): CA 63.449 63.449 62.239 1.210 RESID 58 (T): CB 71.892 71.892 71.271 0.621 RESID 58 (T): H 7.948 7.948 8.823 -0.875 RESID 59 (V): N 126.444 126.444 127.179 -0.735 RESID 59 (V): HA 5.095 5.095 4.988 0.107 RESID 59 (V): C 173.176 173.176 173.351 -0.175 RESID 59 (V): CA 60.133 60.133 59.420 0.713 RESID 59 (V): CB 34.117 34.117 35.251 -1.134 RESID 59 (V): H 9.428 9.428 9.175 0.253 RESID 60 (K): N 126.183 126.183 129.418 -3.235 RESID 60 (K): HA 5.379 5.379 5.076 0.303 RESID 60 (K): C 175.404 175.404 175.467 -0.063 RESID 60 (K): CA 54.611 54.611 54.896 -0.285 RESID 60 (K): CB 37.601 37.601 34.292 3.309 RESID 60 (K): H 9.214 9.214 8.902 0.312 RESID 61 (F): N 126.709 126.709 124.558 2.151 RESID 61 (F): HA 4.736 4.736 5.299 -0.563 RESID 61 (F): C 178.102 178.102 177.589 0.513 RESID 61 (F): CA 58.048 58.048 57.344 0.703 RESID 61 (F): CB 41.221 41.221 41.041 0.180 RESID 61 (F): H 9.069 9.069 8.935 0.134 RESID 62 (A): N 123.358 123.358 123.735 -0.377 RESID 62 (A): HA 4.134 4.134 4.178 -0.044 RESID 62 (A): C 177.754 177.754 177.878 -0.124 RESID 62 (A): CA 54.940 54.940 54.493 0.447 RESID 62 (A): CB 19.243 19.243 18.463 0.780 RESID 62 (A): H 9.728 9.728 8.933 0.795 RESID 63 (D): N 113.412 113.412 116.920 -3.508 RESID 63 (D): HA 4.586 4.586 4.527 0.059 RESID 63 (D): C 177.032 177.032 177.673 -0.641 RESID 63 (D): CA 53.141 53.141 54.065 -0.924 RESID 63 (D): CB 40.040 40.040 40.924 -0.884 RESID 63 (D): H 7.675 7.675 8.327 -0.652 RESID 64 (G): N 109.285 109.285 108.664 0.621 RESID 64 (G): C 173.680 173.680 174.483 -0.803 RESID 64 (G): CA 45.328 45.328 45.104 0.224 RESID 64 (G): H 8.361 8.361 7.841 0.520 RESID 65 (S): N 117.733 117.733 117.738 -0.005 RESID 65 (S): HA 4.567 4.567 4.687 -0.120 RESID 65 (S): C 173.595 173.595 173.683 -0.088 RESID 65 (S): CA 58.964 58.964 58.533 0.431 RESID 65 (S): CB 64.637 64.637 64.398 0.239 RESID 65 (S): H 8.287 8.287 7.899 0.388 RESID 66 (T): N 106.725 106.725 114.258 -7.533 RESID 66 (T): HA 6.250 6.250 5.330 0.920 RESID 66 (T): C 175.730 175.730 174.143 1.587 RESID 66 (T): CA 59.494 59.494 60.414 -0.920 RESID 66 (T): CB 73.049 73.049 71.219 1.830 RESID 66 (T): H 8.221 8.221 8.211 0.010 RESID 67 (L): N 117.517 117.517 126.815 -9.298 RESID 67 (L): HA 4.868 4.868 4.734 0.134 RESID 67 (L): C 176.030 176.030 176.051 -0.021 RESID 67 (L): CA 54.768 54.768 54.077 0.691 RESID 67 (L): CB 47.406 47.406 44.100 3.306 RESID 67 (L): H 8.763 8.763 9.352 -0.589 RESID 68 (T): N 120.988 120.988 122.070 -1.082 RESID 68 (T): HA 4.616 4.616 4.410 0.206 RESID 68 (T): C 173.201 173.201 174.387 -1.186 RESID 68 (T): CA 62.802 62.802 62.919 -0.117 RESID 68 (T): CB 69.226 69.226 68.751 0.475 RESID 68 (T): H 9.226 9.226 8.779 0.447 RESID 69 (N): N 122.679 122.679 124.700 -2.021 RESID 69 (N): HA 4.290 4.290 4.542 -0.252 RESID 69 (N): CA 54.466 54.466 53.642 0.824 RESID 69 (N): CB 38.731 38.731 38.316 0.414 RESID 69 (N): H 9.097 9.097 8.563 0.534 RESID 70 (P): HA 4.869 4.869 4.803 0.066 RESID 70 (P): C 177.239 177.239 175.941 1.298 RESID 70 (P): CA 63.057 63.057 62.390 0.667 RESID 70 (P): CB 32.153 32.153 34.051 -1.898 RESID 71 (S): N 115.373 115.373 112.991 2.382 RESID 71 (S): HA 4.620 4.620 4.693 -0.073 RESID 71 (S): C 175.966 175.966 175.785 0.181 RESID 71 (S): CA 56.624 56.624 55.961 0.663 RESID 71 (S): CB 65.562 65.562 64.669 0.893 RESID 71 (S): H 8.932 8.932 8.986 -0.054 RESID 72 (A): N 124.008 124.008 126.422 -2.414 RESID 72 (A): HA 3.763 3.763 4.112 -0.349 RESID 72 (A): C 179.550 179.550 179.235 0.315 RESID 72 (A): CA 55.970 55.970 55.427 0.543 RESID 72 (A): CB 17.873 17.873 18.772 -0.899 RESID 72 (A): H 9.235 9.235 8.820 0.415 RESID 73 (D): N 116.584 116.584 117.796 -1.212 RESID 73 (D): HA 4.330 4.330 4.345 -0.015 RESID 73 (D): C 179.219 179.219 178.182 1.037 RESID 73 (D): CA 57.583 57.583 57.537 0.046 RESID 73 (D): CB 40.300 40.300 40.607 -0.307 RESID 73 (D): H 8.277 8.277 8.764 -0.487 RESID 74 (E): N 122.057 122.057 118.963 3.094 RESID 74 (E): HA 4.015 4.015 4.088 -0.073 RESID 74 (E): C 180.045 180.045 178.950 1.095 RESID 74 (E): CA 59.199 59.199 59.145 0.054 RESID 74 (E): CB 30.074 30.074 29.644 0.430 RESID 74 (E): H 7.925 7.925 8.323 -0.398 RESID 75 (V): N 120.141 120.141 120.372 -0.231 RESID 75 (V): HA 3.681 3.681 3.940 -0.259 RESID 75 (V): C 177.008 177.008 177.814 -0.806 RESID 75 (V): CA 67.172 67.172 67.115 0.057 RESID 75 (V): CB 31.237 31.237 31.445 -0.208 RESID 75 (V): H 7.885 7.885 8.015 -0.130 RESID 76 (K): N 118.715 118.715 120.102 -1.387 RESID 76 (K): HA 3.827 3.827 4.017 -0.190 RESID 76 (K): C 178.105 178.105 178.557 -0.452 RESID 76 (K): CA 60.397 60.397 59.874 0.523 RESID 76 (K): CB 32.405 32.405 32.479 -0.074 RESID 76 (K): H 8.298 8.298 8.155 0.143 RESID 77 (A): N 118.993 118.993 120.198 -1.205 RESID 77 (A): HA 4.031 4.031 4.126 -0.095 RESID 77 (A): C 180.450 180.450 179.383 1.067 RESID 77 (A): CA 54.820 54.820 54.758 0.062 RESID 77 (A): CB 18.200 18.200 18.523 -0.323 RESID 77 (A): H 7.985 7.985 7.936 0.049 RESID 78 (K): N 119.952 119.952 118.120 1.832 RESID 78 (K): HA 3.975 3.975 4.137 -0.162 RESID 78 (K): C 177.949 177.949 178.558 -0.609 RESID 78 (K): CA 58.079 58.079 57.347 0.732 RESID 78 (K): CB 31.342 31.342 31.991 -0.650 RESID 78 (K): H 7.480 7.480 8.078 -0.598 RESID 79 (L): N 118.729 118.729 122.045 -3.316 RESID 79 (L): HA 4.036 4.036 4.336 -0.300 RESID 79 (L): C 180.234 180.234 178.433 1.801 RESID 79 (L): CA 58.096 58.096 58.093 0.003 RESID 79 (L): CB 41.776 41.776 42.014 -0.238 RESID 79 (L): H 8.075 8.075 8.197 -0.122 RESID 80 (V): N 118.567 118.567 115.445 3.122 RESID 80 (V): HA 3.733 3.733 3.860 -0.127 RESID 80 (V): C 178.390 178.390 177.409 0.981 RESID 80 (V): CA 65.895 65.895 66.107 -0.212 RESID 80 (V): CB 31.961 31.961 30.889 1.072 RESID 80 (V): H 7.867 7.867 7.964 -0.097 RESID 81 (K): N 121.106 121.106 117.468 3.638 RESID 81 (K): HA 4.092 4.092 4.195 -0.103 RESID 81 (K): C 179.434 179.434 178.536 0.898 RESID 81 (K): CA 58.943 58.943 58.585 0.358 RESID 81 (K): CB 32.497 32.497 32.445 0.052 RESID 81 (K): H 7.565 7.565 7.551 0.014 RESID 82 (I): N 117.365 117.365 115.479 1.886 RESID 82 (I): HA 3.953 3.953 4.201 -0.248 RESID 82 (I): C 177.482 177.482 176.625 0.857 RESID 82 (I): CA 63.598 63.598 62.919 0.679 RESID 82 (I): CB 38.372 38.372 38.420 -0.049 RESID 82 (I): H 8.124 8.124 7.548 0.576 RESID 83 (A): N 123.334 123.334 121.939 1.395 RESID 83 (A): HA 4.279 4.279 4.606 -0.327 RESID 83 (A): C 179.104 179.104 178.245 0.859 RESID 83 (A): CA 53.851 53.851 52.629 1.222 RESID 83 (A): CB 18.769 18.769 20.355 -1.586 RESID 83 (A): H 7.867 7.867 8.601 -0.734 RESID 84 (G): N 105.962 105.962 105.904 0.058 RESID 84 (G): C 174.779 174.779 174.591 0.188 RESID 84 (G): CA 45.847 45.847 45.749 0.098 RESID 84 (G): H 8.019 8.019 8.110 -0.091 RESID 85 (L): N 120.702 120.702 119.227 1.475 RESID 85 (L): HA 4.275 4.275 4.419 -0.144 RESID 85 (L): C 177.609 177.609 177.813 -0.204 RESID 85 (L): CA 55.511 55.511 56.303 -0.792 RESID 85 (L): CB 42.449 42.449 42.194 0.255 RESID 85 (L): H 7.727 7.727 7.822 -0.095 RESID 86 (E): N 120.386 120.386 119.442 0.944 RESID 86 (E): HA 4.154 4.154 4.073 0.081 RESID 86 (E): C 176.359 176.359 176.067 0.292 RESID 86 (E): CA 56.941 56.941 57.898 -0.957 RESID 86 (E): CB 30.180 30.180 30.012 0.168 RESID 86 (E): H 8.238 8.238 8.554 -0.316 RESID 87 (H): N 119.393 119.393 112.646 6.747 RESID 87 (H): HA 4.590 4.590 4.822 -0.232 RESID 87 (H): C 174.000 174.000 172.972 1.028 RESID 87 (H): CA 56.146 56.146 55.556 0.590 RESID 87 (H): CB 30.335 30.335 32.544 -2.209 RESID 87 (H): H 8.177 8.177 7.808 0.369 N HA C CA CB H RESID 3 (T): 3.384 0.033 -0.467 -1.418 0.787 0.109 RESID 4 (A): -3.082 -0.037 -0.251 -0.187 1.573 -0.198 RESID 5 (A): -3.076 0.018 -0.099 -0.555 -0.194 0.315 RESID 6 (L): -0.890 -0.187 -0.615 1.739 2.449 -0.162 RESID 7 (T): -2.511 0.103 -1.038 -0.435 2.206 -0.609 RESID 8 (I): -3.092 -0.011 -1.847 -0.756 0.062 -0.070 RESID 9 (Y): 0.604 0.656 1.503 -0.403 0.812 0.150 RESID 10 (T): -2.032 -0.015 -0.148 -0.188 0.031 0.749 RESID 11 (T): -5.851 -0.103 1.059 0.824 2.114 -1.011 RESID 12 (S): 3.125 -0.267 0.610 1.125 0.424 1.047 RESID 13 (W): -2.725 -0.061 -0.764 -0.420 -0.244 -0.164 RESID 14 (C): 0.652 0.032 ----- -5.857 18.102 -0.711 RESID 16 (Y): ----- -0.017 0.333 1.851 0.652 ----- RESID 17 (C): -3.709 -0.119 -1.929 3.878 8.033 0.670 RESID 18 (L): -0.192 0.043 0.066 0.766 0.204 -0.510 RESID 19 (R): 1.510 -0.088 0.398 1.298 0.518 -0.219 RESID 20 (L): 0.292 -0.199 0.203 0.741 -1.207 0.589 RESID 21 (K): -1.921 -0.317 0.072 1.298 -0.614 -0.134 RESID 22 (T): 0.840 -0.225 0.430 0.949 0.134 -0.138 RESID 23 (A): 0.501 0.102 1.534 0.086 0.773 0.313 RESID 24 (L): 1.302 0.059 0.538 1.005 -1.611 0.639 RESID 25 (T): 2.851 0.045 1.306 0.450 0.223 0.325 RESID 26 (A): 1.648 0.062 -0.424 0.140 -0.481 0.034 RESID 27 (N): -0.019 0.057 -2.082 -0.069 1.869 -0.614 RESID 28 (R): 0.700 0.030 -0.190 0.231 -0.692 0.647 RESID 29 (I): 1.507 -0.060 -0.392 -0.593 0.226 -0.231 RESID 30 (A): -0.970 -0.259 0.168 0.310 0.265 -0.192 RESID 31 (Y): -6.224 0.010 -0.030 0.083 0.489 -0.274 RESID 32 (D): -0.982 0.032 -0.234 -0.067 -1.308 -0.225 RESID 33 (E): 0.761 -0.026 -1.127 0.054 2.091 0.296 RESID 34 (V): 4.178 0.073 -3.155 -0.701 2.305 -0.020 RESID 35 (D): 1.450 0.576 1.161 4.628 1.463 -0.365 RESID 36 (I): 5.639 0.563 -0.655 -0.104 0.119 1.654 RESID 37 (E): 2.507 0.171 -0.047 -0.006 0.388 0.392 RESID 38 (H): -3.167 0.093 0.292 -1.006 -0.510 -0.272 RESID 39 (N): -0.301 -0.028 -2.163 0.456 -0.467 -0.643 RESID 40 (R): 2.243 0.256 0.647 -0.311 0.533 -0.098 RESID 41 (A): 0.141 0.072 1.590 0.342 -0.114 -0.027 RESID 42 (A): 3.014 0.001 -0.084 0.639 0.804 0.270 RESID 43 (A): -0.819 -0.327 0.270 1.188 -0.477 0.254 RESID 44 (E): -1.789 -0.140 1.318 0.360 -0.403 -0.283 RESID 45 (F): 2.154 -0.137 1.189 0.933 -0.682 0.528 RESID 46 (V): 3.170 -0.271 1.291 1.222 -0.028 0.832 RESID 47 (G): 0.132 ----- 0.714 -0.181 ----- 0.767 RESID 48 (S): 0.849 -0.037 0.276 0.236 -0.338 0.370 RESID 49 (V): 0.401 0.351 -0.168 -0.989 -0.156 -0.380 RESID 50 (N): 1.893 0.378 0.642 -0.477 -0.338 -0.099 RESID 51 (G): 2.531 ----- -0.370 2.526 ----- 0.117 RESID 52 (G): -4.396 ----- -0.339 -0.780 ----- 0.504 RESID 53 (N): -2.541 -0.065 0.096 -0.151 0.667 -0.727 RESID 54 (R): 2.641 -0.375 -0.503 -0.048 -2.170 0.348 RESID 55 (T): -1.693 -0.315 -3.315 0.452 -0.458 -1.017 RESID 56 (V): -7.320 0.670 ----- -8.335 5.408 -0.497 RESID 57 (P): ----- 0.365 0.947 -0.031 4.359 ----- RESID 58 (T): 0.084 0.055 -0.718 1.210 0.621 -0.875 RESID 59 (V): -0.735 0.107 -0.175 0.713 -1.134 0.253 RESID 60 (K): -3.235 0.303 -0.063 -0.285 3.309 0.312 RESID 61 (F): 2.151 -0.563 0.513 0.703 0.180 0.134 RESID 62 (A): -0.377 -0.044 -0.124 0.447 0.780 0.795 RESID 63 (D): -3.508 0.059 -0.641 -0.924 -0.884 -0.652 RESID 64 (G): 0.621 ----- -0.803 0.224 ----- 0.520 RESID 65 (S): -0.005 -0.120 -0.088 0.431 0.239 0.388 RESID 66 (T): -7.533 0.920 1.587 -0.920 1.830 0.010 RESID 67 (L): -9.298 0.134 -0.021 0.691 3.306 -0.589 RESID 68 (T): -1.082 0.206 -1.186 -0.117 0.475 0.447 RESID 69 (N): -2.021 -0.252 ----- 0.824 0.414 0.534 RESID 70 (P): ----- 0.066 1.298 0.667 -1.898 ----- RESID 71 (S): 2.382 -0.073 0.181 0.663 0.893 -0.054 RESID 72 (A): -2.414 -0.349 0.315 0.543 -0.899 0.415 RESID 73 (D): -1.212 -0.015 1.037 0.046 -0.307 -0.487 RESID 74 (E): 3.094 -0.073 1.095 0.054 0.430 -0.398 RESID 75 (V): -0.231 -0.259 -0.806 0.057 -0.208 -0.130 RESID 76 (K): -1.387 -0.190 -0.452 0.523 -0.074 0.143 RESID 77 (A): -1.205 -0.095 1.067 0.062 -0.323 0.049 RESID 78 (K): 1.832 -0.162 -0.609 0.732 -0.650 -0.598 RESID 79 (L): -3.316 -0.300 1.801 0.003 -0.238 -0.122 RESID 80 (V): 3.122 -0.127 0.981 -0.212 1.072 -0.097 RESID 81 (K): 3.638 -0.103 0.898 0.358 0.052 0.014 RESID 82 (I): 1.886 -0.248 0.857 0.679 -0.049 0.576 RESID 83 (A): 1.395 -0.327 0.859 1.222 -1.586 -0.734 RESID 84 (G): 0.058 ----- 0.188 0.098 ----- -0.091 RESID 85 (L): 1.475 -0.144 -0.204 -0.792 0.255 -0.095 RESID 86 (E): 0.944 0.081 0.292 -0.957 0.168 -0.316 RESID 87 (H): 6.747 -0.232 1.028 0.590 -2.209 0.369 DATA CS_STAT_INFO N RMS: 2.888 ppm Count: 81 Average Difference: 0.183 +/- 2.900 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 90 Average Difference: -0.007 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 82 Average Difference: -0.057 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 85 Average Difference: -0.166 +/- 1.482 ppm DATA CS_STAT_INFO CB RMS: 2.590 ppm Count: 80 Average Difference: -0.653 +/- 2.522 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 81 Average Difference: -0.022 +/- 0.497 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.195 4.195 4.322 -0.127 RESID 2 (V): C 175.805 175.805 175.348 0.457 RESID 2 (V): CA 62.388 62.388 60.680 1.708 RESID 2 (V): CB 32.777 32.777 33.656 -0.879 RESID 3 (T): N 119.229 119.229 118.984 0.245 RESID 3 (T): HA 4.259 4.259 4.362 -0.103 RESID 3 (T): C 173.761 173.761 173.800 -0.039 RESID 3 (T): CA 61.673 61.673 62.715 -1.042 RESID 3 (T): CB 69.846 69.846 68.110 1.736 RESID 3 (T): H 8.256 8.256 8.554 -0.298 RESID 4 (A): N 126.635 126.635 128.366 -1.731 RESID 4 (A): HA 4.154 4.154 4.786 -0.632 RESID 4 (A): C 177.002 177.002 176.701 0.301 RESID 4 (A): CA 52.159 52.159 51.054 1.105 RESID 4 (A): CB 19.512 19.512 18.518 0.994 RESID 4 (A): H 8.367 8.367 7.852 0.515 RESID 5 (A): N 123.621 123.621 126.043 -2.422 RESID 5 (A): HA 4.267 4.267 4.486 -0.219 RESID 5 (A): C 176.288 176.288 176.238 0.050 RESID 5 (A): CA 52.894 52.894 51.981 0.913 RESID 5 (A): CB 19.494 19.494 20.116 -0.623 RESID 5 (A): H 8.374 8.374 8.133 0.241 RESID 6 (L): N 115.731 115.731 113.221 2.510 RESID 6 (L): HA 4.648 4.648 5.381 -0.733 RESID 6 (L): C 175.007 175.007 175.259 -0.252 RESID 6 (L): CA 54.263 54.263 52.739 1.524 RESID 6 (L): CB 44.224 44.224 44.469 -0.246 RESID 6 (L): H 7.478 7.478 7.361 0.117 RESID 7 (T): N 119.383 119.383 119.174 0.209 RESID 7 (T): HA 4.906 4.906 5.124 -0.218 RESID 7 (T): C 172.657 172.657 173.511 -0.854 RESID 7 (T): CA 61.586 61.586 61.711 -0.125 RESID 7 (T): CB 70.917 70.917 69.876 1.041 RESID 7 (T): H 8.342 8.342 8.958 -0.616 RESID 8 (I): N 124.711 124.711 126.606 -1.895 RESID 8 (I): HA 4.575 4.575 4.620 -0.045 RESID 8 (I): C 172.650 172.650 174.603 -1.953 RESID 8 (I): CA 59.206 59.206 59.748 -0.542 RESID 8 (I): CB 40.150 40.150 40.900 -0.750 RESID 8 (I): H 9.050 9.050 9.006 0.044 RESID 9 (Y): N 128.517 128.517 127.475 1.042 RESID 9 (Y): HA 5.425 5.425 4.618 0.807 RESID 9 (Y): C 176.445 176.445 174.791 1.654 RESID 9 (Y): CA 57.397 57.397 58.671 -1.274 RESID 9 (Y): CB 39.232 39.232 38.950 0.282 RESID 9 (Y): H 9.094 9.094 8.887 0.207 RESID 10 (T): N 112.214 112.214 115.217 -3.003 RESID 10 (T): HA 4.778 4.778 4.569 0.209 RESID 10 (T): C 173.410 173.410 173.094 0.316 RESID 10 (T): CA 59.893 59.893 59.886 0.007 RESID 10 (T): CB 72.063 72.063 71.911 0.152 RESID 10 (T): H 8.824 8.824 8.316 0.508 RESID 11 (T): N 103.866 103.866 115.988 -12.122 RESID 11 (T): HA 4.585 4.585 4.448 0.137 RESID 11 (T): C 176.335 176.335 175.352 0.983 RESID 11 (T): CA 60.389 60.389 61.449 -1.060 RESID 11 (T): CB 72.584 72.584 72.502 0.082 RESID 11 (T): H 6.667 6.667 8.276 -1.609 RESID 12 (S): N 116.991 116.991 120.377 -3.386 RESID 12 (S): HA 4.134 4.134 4.445 -0.311 RESID 12 (S): C 174.863 174.863 175.472 -0.609 RESID 12 (S): CA 61.183 61.183 60.610 0.573 RESID 12 (S): CB 62.845 62.845 63.144 -0.299 RESID 12 (S): H 9.561 9.561 9.524 0.037 RESID 13 (W): N 117.675 117.675 119.969 -2.294 RESID 13 (W): HA 4.775 4.775 4.529 0.246 RESID 13 (W): C 175.144 175.144 176.776 -1.632 RESID 13 (W): CA 54.555 54.555 57.299 -2.744 RESID 13 (W): CB 28.292 28.292 29.692 -1.400 RESID 13 (W): H 6.996 6.996 7.640 -0.644 RESID 14 (C): N 120.513 120.513 118.704 1.809 RESID 14 (C): HA 4.498 4.498 4.821 -0.323 RESID 14 (C): CA 53.859 53.859 58.633 -4.774 RESID 14 (C): CB 44.419 44.419 28.074 16.345 RESID 14 (C): H 6.755 6.755 7.769 -1.014 RESID 16 (Y): HA 4.377 4.377 4.281 0.096 RESID 16 (Y): C 177.495 177.495 177.242 0.253 RESID 16 (Y): CA 60.662 60.662 60.450 0.212 RESID 16 (Y): CB 37.852 37.852 38.400 -0.548 RESID 17 (C): N 114.160 114.160 118.386 -4.226 RESID 17 (C): HA 3.923 3.923 3.988 -0.065 RESID 17 (C): C 174.680 174.680 176.950 -2.270 RESID 17 (C): CA 65.302 65.302 63.277 2.025 RESID 17 (C): CB 33.986 33.986 25.980 8.006 RESID 17 (C): H 8.495 8.495 8.154 0.341 RESID 18 (L): N 119.295 119.295 120.542 -1.247 RESID 18 (L): HA 4.031 4.031 3.990 0.041 RESID 18 (L): C 179.001 179.001 178.405 0.596 RESID 18 (L): CA 58.234 58.234 57.861 0.373 RESID 18 (L): CB 41.205 41.205 41.896 -0.691 RESID 18 (L): H 7.311 7.311 7.469 -0.158 RESID 19 (R): N 119.771 119.771 120.210 -0.439 RESID 19 (R): HA 3.998 3.998 4.009 -0.011 RESID 19 (R): C 178.949 178.949 178.509 0.440 RESID 19 (R): CA 59.597 59.597 58.450 1.147 RESID 19 (R): CB 30.006 30.006 29.448 0.558 RESID 19 (R): H 7.469 7.469 7.632 -0.163 RESID 20 (L): N 120.802 120.802 119.769 1.033 RESID 20 (L): HA 4.097 4.097 4.024 0.073 RESID 20 (L): C 177.928 177.928 177.837 0.091 RESID 20 (L): CA 57.757 57.757 57.620 0.137 RESID 20 (L): CB 40.940 40.940 41.600 -0.660 RESID 20 (L): H 8.150 8.150 7.604 0.546 RESID 21 (K): N 117.910 117.910 119.437 -1.527 RESID 21 (K): HA 3.280 3.280 3.574 -0.294 RESID 21 (K): C 178.851 178.851 178.721 0.130 RESID 21 (K): CA 61.353 61.353 59.998 1.355 RESID 21 (K): CB 31.698 31.698 32.263 -0.565 RESID 21 (K): H 7.854 7.854 8.113 -0.259 RESID 22 (T): N 115.451 115.451 111.756 3.695 RESID 22 (T): HA 3.889 3.889 4.149 -0.260 RESID 22 (T): C 176.571 176.571 176.297 0.274 RESID 22 (T): CA 66.849 66.849 65.648 1.201 RESID 22 (T): CB 68.793 68.793 68.686 0.106 RESID 22 (T): H 8.125 8.125 8.274 -0.149 RESID 23 (A): N 125.218 125.218 125.000 0.218 RESID 23 (A): HA 4.274 4.274 4.062 0.212 RESID 23 (A): C 180.948 180.948 179.664 1.284 RESID 23 (A): CA 55.003 55.003 54.949 0.054 RESID 23 (A): CB 18.842 18.842 18.173 0.669 RESID 23 (A): H 7.892 7.892 7.488 0.404 RESID 24 (L): N 120.007 120.007 117.773 2.234 RESID 24 (L): HA 4.018 4.018 3.931 0.087 RESID 24 (L): C 179.738 179.738 179.259 0.479 RESID 24 (L): CA 58.807 58.807 57.856 0.951 RESID 24 (L): CB 39.814 39.814 41.518 -1.704 RESID 24 (L): H 8.775 8.775 8.498 0.277 RESID 25 (T): N 118.777 118.777 116.196 2.581 RESID 25 (T): HA 4.175 4.175 4.168 0.007 RESID 25 (T): C 178.539 178.539 177.153 1.386 RESID 25 (T): CA 67.138 67.138 66.721 0.417 RESID 25 (T): CB 68.679 68.679 68.535 0.144 RESID 25 (T): H 8.636 8.636 7.938 0.698 RESID 26 (A): N 126.122 126.122 123.678 2.444 RESID 26 (A): HA 4.188 4.188 4.207 -0.019 RESID 26 (A): C 178.536 178.536 178.720 -0.184 RESID 26 (A): CA 55.134 55.134 54.490 0.644 RESID 26 (A): CB 17.887 17.887 18.111 -0.224 RESID 26 (A): H 8.357 8.357 8.475 -0.118 RESID 27 (N): N 114.755 114.755 114.980 -0.225 RESID 27 (N): HA 4.697 4.697 4.869 -0.172 RESID 27 (N): C 172.751 172.751 174.555 -1.804 RESID 27 (N): CA 53.712 53.712 53.071 0.641 RESID 27 (N): CB 40.648 40.648 39.182 1.466 RESID 27 (N): H 7.456 7.456 7.600 -0.144 RESID 28 (R): N 115.444 115.444 116.941 -1.497 RESID 28 (R): HA 3.934 3.934 3.966 -0.032 RESID 28 (R): C 175.075 175.075 174.639 0.436 RESID 28 (R): CA 57.091 57.091 57.602 -0.511 RESID 28 (R): CB 26.393 26.393 28.510 -2.117 RESID 28 (R): H 8.183 8.183 7.750 0.433 RESID 29 (I): N 120.976 120.976 120.513 0.463 RESID 29 (I): HA 4.079 4.079 4.124 -0.045 RESID 29 (I): C 175.050 175.050 174.648 0.402 RESID 29 (I): CA 60.664 60.664 61.642 -0.978 RESID 29 (I): CB 38.695 38.695 38.120 0.575 RESID 29 (I): H 8.004 8.004 8.210 -0.206 RESID 30 (A): N 131.099 131.099 130.651 0.448 RESID 30 (A): HA 4.168 4.168 4.587 -0.419 RESID 30 (A): C 176.360 176.360 175.917 0.443 RESID 30 (A): CA 51.819 51.819 51.138 0.681 RESID 30 (A): CB 19.641 19.641 20.146 -0.505 RESID 30 (A): H 8.329 8.329 8.564 -0.235 RESID 31 (Y): N 114.363 114.363 120.051 -5.688 RESID 31 (Y): HA 5.133 5.133 5.303 -0.170 RESID 31 (Y): C 173.470 173.470 173.620 -0.150 RESID 31 (Y): CA 55.522 55.522 55.603 -0.081 RESID 31 (Y): CB 41.184 41.184 41.130 0.054 RESID 31 (Y): H 7.509 7.509 7.890 -0.381 RESID 32 (D): N 120.754 120.754 121.668 -0.914 RESID 32 (D): HA 4.926 4.926 4.922 0.004 RESID 32 (D): C 174.611 174.611 175.047 -0.436 RESID 32 (D): CA 52.875 52.875 52.350 0.525 RESID 32 (D): CB 42.843 42.843 43.920 -1.077 RESID 32 (D): H 8.517 8.517 8.558 -0.041 RESID 33 (E): N 124.650 124.650 123.328 1.322 RESID 33 (E): HA 5.205 5.205 5.239 -0.034 RESID 33 (E): C 175.049 175.049 175.874 -0.825 RESID 33 (E): CA 54.489 54.489 54.858 -0.369 RESID 33 (E): CB 32.425 32.425 31.300 1.125 RESID 33 (E): H 8.836 8.836 8.502 0.334 RESID 34 (V): N 128.112 128.112 122.541 5.571 RESID 34 (V): HA 4.062 4.062 4.030 0.032 RESID 34 (V): C 173.620 173.620 176.578 -2.958 RESID 34 (V): CA 61.427 61.427 61.513 -0.086 RESID 34 (V): CB 34.690 34.690 32.662 2.028 RESID 34 (V): H 8.615 8.615 8.277 0.338 RESID 35 (D): N 127.319 127.319 121.235 6.084 RESID 35 (D): HA 4.937 4.937 4.280 0.657 RESID 35 (D): C 179.260 179.260 177.382 1.878 RESID 35 (D): CA 61.428 61.428 56.012 5.416 RESID 35 (D): CB 41.858 41.858 40.443 1.415 RESID 35 (D): H 8.458 8.458 8.611 -0.153 RESID 36 (I): N 119.537 119.537 118.321 1.216 RESID 36 (I): HA 4.360 4.360 3.977 0.383 RESID 36 (I): C 176.943 176.943 177.773 -0.830 RESID 36 (I): CA 63.681 63.681 64.023 -0.342 RESID 36 (I): CB 37.637 37.637 37.343 0.294 RESID 36 (I): H 8.833 8.833 7.793 1.040 RESID 37 (E): N 122.074 122.074 121.032 1.042 RESID 37 (E): HA 4.131 4.131 3.916 0.215 RESID 37 (E): C 177.224 177.224 177.300 -0.076 RESID 37 (E): CA 58.503 58.503 58.538 -0.035 RESID 37 (E): CB 29.312 29.312 29.884 -0.573 RESID 37 (E): H 8.815 8.815 8.462 0.353 RESID 38 (H): N 114.611 114.611 111.880 2.731 RESID 38 (H): HA 4.846 4.846 4.906 -0.060 RESID 38 (H): C 174.168 174.168 173.922 0.246 RESID 38 (H): CA 55.189 55.189 54.204 0.985 RESID 38 (H): CB 30.936 30.936 29.854 1.082 RESID 38 (H): H 7.661 7.661 7.637 0.024 RESID 39 (N): N 117.944 117.944 119.639 -1.695 RESID 39 (N): HA 4.900 4.900 4.853 0.047 RESID 39 (N): C 173.626 173.626 175.600 -1.974 RESID 39 (N): CA 52.634 52.634 52.476 0.158 RESID 39 (N): CB 39.436 39.436 39.673 -0.237 RESID 39 (N): H 7.095 7.095 7.487 -0.392 RESID 40 (R): N 126.603 126.603 125.497 1.106 RESID 40 (R): HA 4.142 4.142 4.131 0.011 RESID 40 (R): C 178.292 178.292 177.040 1.252 RESID 40 (R): CA 59.371 59.371 58.791 0.580 RESID 40 (R): CB 29.919 29.919 29.760 0.159 RESID 40 (R): H 8.750 8.750 8.753 -0.003 RESID 41 (A): N 122.148 122.148 122.577 -0.429 RESID 41 (A): HA 4.202 4.202 4.158 0.044 RESID 41 (A): C 181.236 181.236 179.143 2.093 RESID 41 (A): CA 55.076 55.076 54.729 0.347 RESID 41 (A): CB 17.795 17.795 18.073 -0.279 RESID 41 (A): H 8.460 8.460 7.873 0.587 RESID 42 (A): N 122.394 122.394 119.272 3.122 RESID 42 (A): HA 4.224 4.224 4.156 0.068 RESID 42 (A): C 178.949 178.949 178.875 0.074 RESID 42 (A): CA 54.423 54.423 53.682 0.741 RESID 42 (A): CB 19.786 19.786 18.586 1.200 RESID 42 (A): H 7.973 7.973 7.931 0.042 RESID 43 (A): N 120.965 120.965 122.294 -1.329 RESID 43 (A): HA 3.788 3.788 3.950 -0.162 RESID 43 (A): C 179.994 179.994 179.109 0.885 RESID 43 (A): CA 56.189 56.189 55.140 1.049 RESID 43 (A): CB 18.033 18.033 18.229 -0.195 RESID 43 (A): H 8.170 8.170 7.589 0.581 RESID 44 (E): N 117.052 117.052 119.245 -2.193 RESID 44 (E): HA 3.953 3.953 4.046 -0.093 RESID 44 (E): C 179.698 179.698 178.572 1.126 RESID 44 (E): CA 58.934 58.934 58.942 -0.008 RESID 44 (E): CB 29.126 29.126 29.468 -0.342 RESID 44 (E): H 8.240 8.240 8.051 0.189 RESID 45 (F): N 122.282 122.282 118.978 3.304 RESID 45 (F): HA 4.232 4.232 4.268 -0.036 RESID 45 (F): C 177.994 177.994 177.042 0.952 RESID 45 (F): CA 61.170 61.170 60.858 0.312 RESID 45 (F): CB 38.225 38.225 39.188 -0.963 RESID 45 (F): H 8.068 8.068 7.501 0.567 RESID 46 (V): N 120.442 120.442 119.642 0.800 RESID 46 (V): HA 2.908 2.908 3.143 -0.235 RESID 46 (V): C 178.852 178.852 177.670 1.182 RESID 46 (V): CA 67.186 67.186 66.951 0.235 RESID 46 (V): CB 31.143 31.143 31.065 0.078 RESID 46 (V): H 8.363 8.363 7.621 0.742 RESID 47 (G): N 105.864 105.864 105.024 0.840 RESID 47 (G): C 176.759 176.759 175.476 1.283 RESID 47 (G): CA 46.690 46.690 47.056 -0.366 RESID 47 (G): H 8.187 8.187 7.720 0.467 RESID 48 (S): N 118.796 118.796 116.031 2.765 RESID 48 (S): HA 4.201 4.201 4.345 -0.144 RESID 48 (S): C 176.571 176.571 176.290 0.281 RESID 48 (S): CA 61.440 61.440 60.462 0.978 RESID 48 (S): CB 62.661 62.661 63.054 -0.393 RESID 48 (S): H 8.045 8.045 7.375 0.670 RESID 49 (V): N 114.967 114.967 115.232 -0.265 RESID 49 (V): HA 4.356 4.356 3.814 0.542 RESID 49 (V): C 175.807 175.807 175.941 -0.134 RESID 49 (V): CA 62.064 62.064 63.639 -1.575 RESID 49 (V): CB 31.110 31.110 31.980 -0.870 RESID 49 (V): H 7.040 7.040 7.265 -0.225 RESID 50 (N): N 119.765 119.765 117.882 1.883 RESID 50 (N): HA 5.134 5.134 4.777 0.357 RESID 50 (N): C 176.473 176.473 174.769 1.704 RESID 50 (N): CA 53.454 53.454 51.245 2.208 RESID 50 (N): CB 40.815 40.815 37.927 2.888 RESID 50 (N): H 7.364 7.364 7.860 -0.496 RESID 51 (G): N 110.407 110.407 109.644 0.763 RESID 51 (G): C 174.967 174.967 175.046 -0.079 RESID 51 (G): CA 47.543 47.543 45.822 1.721 RESID 51 (G): H 8.546 8.546 8.646 -0.100 RESID 52 (G): N 106.482 106.482 113.243 -6.761 RESID 52 (G): C 174.134 174.134 174.057 0.077 RESID 52 (G): CA 44.424 44.424 44.829 -0.405 RESID 52 (G): H 8.810 8.810 8.236 0.574 RESID 53 (N): N 119.129 119.129 118.856 0.273 RESID 53 (N): HA 4.738 4.738 5.037 -0.299 RESID 53 (N): C 174.828 174.828 173.344 1.484 RESID 53 (N): CA 52.654 52.654 51.795 0.859 RESID 53 (N): CB 40.237 40.237 40.575 -0.338 RESID 53 (N): H 7.330 7.330 7.896 -0.566 RESID 54 (R): N 125.094 125.094 120.196 4.898 RESID 54 (R): HA 4.134 4.134 4.500 -0.366 RESID 54 (R): C 174.863 174.863 175.198 -0.335 RESID 54 (R): CA 55.132 55.132 55.002 0.130 RESID 54 (R): CB 27.409 27.409 30.482 -3.072 RESID 54 (R): H 8.826 8.826 8.632 0.194 RESID 55 (T): N 117.920 117.920 119.213 -1.293 RESID 55 (T): HA 4.020 4.020 4.328 -0.308 RESID 55 (T): C 172.459 172.459 175.483 -3.024 RESID 55 (T): CA 63.451 63.451 63.224 0.227 RESID 55 (T): CB 69.158 69.158 69.343 -0.185 RESID 55 (T): H 6.994 6.994 8.890 -1.896 RESID 56 (V): N 117.300 117.300 126.685 -9.385 RESID 56 (V): HA 4.735 4.735 4.032 0.703 RESID 56 (V): CA 56.872 56.872 66.991 -10.119 RESID 56 (V): CB 34.378 34.378 30.142 4.236 RESID 56 (V): H 8.172 8.172 8.807 -0.635 RESID 57 (P): HA 5.350 5.350 4.976 0.374 RESID 57 (P): C 176.879 176.879 175.748 1.131 RESID 57 (P): CA 62.246 62.246 62.452 -0.206 RESID 57 (P): CB 34.293 34.293 29.855 4.438 RESID 58 (T): N 120.440 120.440 119.771 0.669 RESID 58 (T): HA 5.042 5.042 5.219 -0.177 RESID 58 (T): C 172.321 172.321 172.991 -0.670 RESID 58 (T): CA 63.449 63.449 62.304 1.145 RESID 58 (T): CB 71.892 71.892 71.712 0.180 RESID 58 (T): H 7.948 7.948 8.905 -0.957 RESID 59 (V): N 126.444 126.444 127.072 -0.628 RESID 59 (V): HA 5.095 5.095 4.990 0.105 RESID 59 (V): C 173.176 173.176 173.240 -0.064 RESID 59 (V): CA 60.133 60.133 59.489 0.644 RESID 59 (V): CB 34.117 34.117 35.315 -1.198 RESID 59 (V): H 9.428 9.428 9.313 0.115 RESID 60 (K): N 126.183 126.183 129.290 -3.107 RESID 60 (K): HA 5.379 5.379 5.287 0.092 RESID 60 (K): C 175.404 175.404 175.329 0.075 RESID 60 (K): CA 54.611 54.611 54.464 0.147 RESID 60 (K): CB 37.601 37.601 34.776 2.825 RESID 60 (K): H 9.214 9.214 9.007 0.207 RESID 61 (F): N 126.709 126.709 124.521 2.188 RESID 61 (F): HA 4.736 4.736 5.157 -0.421 RESID 61 (F): C 178.102 178.102 177.320 0.782 RESID 61 (F): CA 58.048 58.048 57.522 0.526 RESID 61 (F): CB 41.221 41.221 40.760 0.461 RESID 61 (F): H 9.069 9.069 9.399 -0.330 RESID 62 (A): N 123.358 123.358 125.214 -1.856 RESID 62 (A): HA 4.134 4.134 4.038 0.096 RESID 62 (A): C 177.754 177.754 178.543 -0.789 RESID 62 (A): CA 54.940 54.940 54.884 0.056 RESID 62 (A): CB 19.243 19.243 18.576 0.667 RESID 62 (A): H 9.728 9.728 9.060 0.668 RESID 63 (D): N 113.412 113.412 117.735 -4.323 RESID 63 (D): HA 4.586 4.586 4.475 0.111 RESID 63 (D): C 177.032 177.032 177.713 -0.681 RESID 63 (D): CA 53.141 53.141 54.534 -1.393 RESID 63 (D): CB 40.040 40.040 40.873 -0.833 RESID 63 (D): H 7.675 7.675 8.098 -0.423 RESID 64 (G): N 109.285 109.285 107.083 2.202 RESID 64 (G): C 173.680 173.680 174.212 -0.532 RESID 64 (G): CA 45.328 45.328 45.169 0.159 RESID 64 (G): H 8.361 8.361 8.383 -0.022 RESID 65 (S): N 117.733 117.733 116.512 1.221 RESID 65 (S): HA 4.567 4.567 4.589 -0.022 RESID 65 (S): C 173.595 173.595 174.214 -0.619 RESID 65 (S): CA 58.964 58.964 58.647 0.317 RESID 65 (S): CB 64.637 64.637 63.979 0.658 RESID 65 (S): H 8.287 8.287 7.724 0.563 RESID 66 (T): N 106.725 106.725 115.228 -8.503 RESID 66 (T): HA 6.250 6.250 5.560 0.690 RESID 66 (T): C 175.730 175.730 174.098 1.632 RESID 66 (T): CA 59.494 59.494 60.450 -0.956 RESID 66 (T): CB 73.049 73.049 71.012 2.037 RESID 66 (T): H 8.221 8.221 8.414 -0.193 RESID 67 (L): N 117.517 117.517 126.952 -9.435 RESID 67 (L): HA 4.868 4.868 4.746 0.122 RESID 67 (L): C 176.030 176.030 175.451 0.579 RESID 67 (L): CA 54.768 54.768 54.714 0.054 RESID 67 (L): CB 47.406 47.406 45.565 1.841 RESID 67 (L): H 8.763 8.763 9.310 -0.547 RESID 68 (T): N 120.988 120.988 120.527 0.461 RESID 68 (T): HA 4.616 4.616 4.802 -0.186 RESID 68 (T): C 173.201 173.201 174.360 -1.159 RESID 68 (T): CA 62.802 62.802 62.130 0.672 RESID 68 (T): CB 69.226 69.226 69.438 -0.212 RESID 68 (T): H 9.226 9.226 8.657 0.569 RESID 69 (N): N 122.679 122.679 122.158 0.521 RESID 69 (N): HA 4.290 4.290 4.602 -0.312 RESID 69 (N): CA 54.466 54.466 53.729 0.737 RESID 69 (N): CB 38.731 38.731 37.387 1.344 RESID 69 (N): H 9.097 9.097 8.706 0.391 RESID 70 (P): HA 4.869 4.869 4.635 0.234 RESID 70 (P): C 177.239 177.239 176.115 1.124 RESID 70 (P): CA 63.057 63.057 62.555 0.502 RESID 70 (P): CB 32.153 32.153 33.162 -1.009 RESID 71 (S): N 115.373 115.373 115.129 0.244 RESID 71 (S): HA 4.620 4.620 4.593 0.027 RESID 71 (S): C 175.966 175.966 176.063 -0.097 RESID 71 (S): CA 56.624 56.624 57.256 -0.632 RESID 71 (S): CB 65.562 65.562 64.602 0.960 RESID 71 (S): H 8.932 8.932 9.151 -0.219 RESID 72 (A): N 124.008 124.008 126.663 -2.655 RESID 72 (A): HA 3.763 3.763 4.064 -0.301 RESID 72 (A): C 179.550 179.550 179.385 0.165 RESID 72 (A): CA 55.970 55.970 55.140 0.830 RESID 72 (A): CB 17.873 17.873 18.212 -0.339 RESID 72 (A): H 9.235 9.235 8.867 0.368 RESID 73 (D): N 116.584 116.584 117.670 -1.086 RESID 73 (D): HA 4.330 4.330 4.346 -0.016 RESID 73 (D): C 179.219 179.219 178.616 0.603 RESID 73 (D): CA 57.583 57.583 58.040 -0.457 RESID 73 (D): CB 40.300 40.300 40.267 0.034 RESID 73 (D): H 8.277 8.277 8.851 -0.574 RESID 74 (E): N 122.057 122.057 120.679 1.378 RESID 74 (E): HA 4.015 4.015 4.120 -0.105 RESID 74 (E): C 180.045 180.045 179.204 0.841 RESID 74 (E): CA 59.199 59.199 59.064 0.135 RESID 74 (E): CB 30.074 30.074 29.676 0.398 RESID 74 (E): H 7.925 7.925 7.519 0.406 RESID 75 (V): N 120.141 120.141 120.383 -0.242 RESID 75 (V): HA 3.681 3.681 3.819 -0.138 RESID 75 (V): C 177.008 177.008 177.919 -0.911 RESID 75 (V): CA 67.172 67.172 66.720 0.452 RESID 75 (V): CB 31.237 31.237 31.705 -0.468 RESID 75 (V): H 7.885 7.885 7.999 -0.114 RESID 76 (K): N 118.715 118.715 120.685 -1.970 RESID 76 (K): HA 3.827 3.827 3.970 -0.143 RESID 76 (K): C 178.105 178.105 178.227 -0.122 RESID 76 (K): CA 60.397 60.397 59.124 1.273 RESID 76 (K): CB 32.405 32.405 31.842 0.563 RESID 76 (K): H 8.298 8.298 8.469 -0.171 RESID 77 (A): N 118.993 118.993 119.863 -0.870 RESID 77 (A): HA 4.031 4.031 4.218 -0.187 RESID 77 (A): C 180.450 180.450 180.146 0.304 RESID 77 (A): CA 54.820 54.820 54.812 0.008 RESID 77 (A): CB 18.200 18.200 18.236 -0.036 RESID 77 (A): H 7.985 7.985 8.166 -0.181 RESID 78 (K): N 119.952 119.952 119.133 0.819 RESID 78 (K): HA 3.975 3.975 4.076 -0.101 RESID 78 (K): C 177.949 177.949 178.447 -0.498 RESID 78 (K): CA 58.079 58.079 57.802 0.277 RESID 78 (K): CB 31.342 31.342 31.937 -0.595 RESID 78 (K): H 7.480 7.480 7.699 -0.219 RESID 79 (L): N 118.729 118.729 121.971 -3.242 RESID 79 (L): HA 4.036 4.036 4.162 -0.126 RESID 79 (L): C 180.234 180.234 178.812 1.422 RESID 79 (L): CA 58.096 58.096 58.273 -0.177 RESID 79 (L): CB 41.776 41.776 41.785 -0.009 RESID 79 (L): H 8.075 8.075 8.496 -0.421 RESID 80 (V): N 118.567 118.567 115.319 3.248 RESID 80 (V): HA 3.733 3.733 3.716 0.017 RESID 80 (V): C 178.390 178.390 177.404 0.986 RESID 80 (V): CA 65.895 65.895 66.573 -0.678 RESID 80 (V): CB 31.961 31.961 31.027 0.934 RESID 80 (V): H 7.867 7.867 7.994 -0.127 RESID 81 (K): N 121.106 121.106 118.775 2.331 RESID 81 (K): HA 4.092 4.092 4.173 -0.081 RESID 81 (K): C 179.434 179.434 178.453 0.981 RESID 81 (K): CA 58.943 58.943 58.539 0.404 RESID 81 (K): CB 32.497 32.497 32.481 0.016 RESID 81 (K): H 7.565 7.565 7.269 0.296 RESID 82 (I): N 117.365 117.365 115.387 1.978 RESID 82 (I): HA 3.953 3.953 4.076 -0.123 RESID 82 (I): C 177.482 177.482 177.113 0.369 RESID 82 (I): CA 63.598 63.598 62.400 1.198 RESID 82 (I): CB 38.372 38.372 38.024 0.348 RESID 82 (I): H 8.124 8.124 8.056 0.068 RESID 83 (A): N 123.334 123.334 120.563 2.771 RESID 83 (A): HA 4.279 4.279 4.438 -0.159 RESID 83 (A): C 179.104 179.104 179.193 -0.089 RESID 83 (A): CA 53.851 53.851 53.302 0.549 RESID 83 (A): CB 18.769 18.769 20.066 -1.296 RESID 83 (A): H 7.867 7.867 8.392 -0.525 RESID 84 (G): N 105.962 105.962 107.110 -1.148 RESID 84 (G): C 174.779 174.779 175.437 -0.658 RESID 84 (G): CA 45.847 45.847 46.602 -0.755 RESID 84 (G): H 8.019 8.019 8.124 -0.105 RESID 85 (L): N 120.702 120.702 124.354 -3.652 RESID 85 (L): HA 4.275 4.275 4.538 -0.263 RESID 85 (L): C 177.609 177.609 175.929 1.680 RESID 85 (L): CA 55.511 55.511 54.151 1.360 RESID 85 (L): CB 42.449 42.449 41.870 0.579 RESID 85 (L): H 7.727 7.727 7.759 -0.032 RESID 86 (E): N 120.386 120.386 120.632 -0.246 RESID 86 (E): HA 4.154 4.154 4.437 -0.283 RESID 86 (E): C 176.359 176.359 175.817 0.542 RESID 86 (E): CA 56.941 56.941 54.934 2.007 RESID 86 (E): CB 30.180 30.180 28.974 1.206 RESID 86 (E): H 8.238 8.238 8.083 0.155 RESID 87 (H): N 119.393 119.393 124.891 -5.498 RESID 87 (H): HA 4.590 4.590 4.239 0.351 RESID 87 (H): C 174.000 174.000 173.516 0.484 RESID 87 (H): CA 56.146 56.146 56.665 -0.519 RESID 87 (H): CB 30.335 30.335 28.843 1.492 RESID 87 (H): H 8.177 8.177 8.691 -0.514 N HA C CA CB H RESID 3 (T): 0.245 -0.103 -0.039 -1.042 1.736 -0.298 RESID 4 (A): -1.731 -0.632 0.301 1.105 0.994 0.515 RESID 5 (A): -2.422 -0.219 0.050 0.913 -0.623 0.241 RESID 6 (L): 2.510 -0.733 -0.252 1.524 -0.246 0.117 RESID 7 (T): 0.209 -0.218 -0.854 -0.125 1.041 -0.616 RESID 8 (I): -1.895 -0.045 -1.953 -0.542 -0.750 0.044 RESID 9 (Y): 1.042 0.807 1.654 -1.274 0.282 0.207 RESID 10 (T): -3.003 0.209 0.316 0.007 0.152 0.508 RESID 11 (T): -12.122 0.137 0.983 -1.060 0.082 -1.609 RESID 12 (S): -3.386 -0.311 -0.609 0.573 -0.299 0.037 RESID 13 (W): -2.294 0.246 -1.632 -2.744 -1.400 -0.644 RESID 14 (C): 1.809 -0.323 ----- -4.774 16.345 -1.014 RESID 16 (Y): ----- 0.096 0.253 0.212 -0.548 ----- RESID 17 (C): -4.226 -0.065 -2.270 2.025 8.006 0.341 RESID 18 (L): -1.247 0.041 0.596 0.373 -0.691 -0.158 RESID 19 (R): -0.439 -0.011 0.440 1.147 0.558 -0.163 RESID 20 (L): 1.033 0.073 0.091 0.137 -0.660 0.546 RESID 21 (K): -1.527 -0.294 0.130 1.355 -0.565 -0.259 RESID 22 (T): 3.695 -0.260 0.274 1.201 0.106 -0.149 RESID 23 (A): 0.218 0.212 1.284 0.054 0.669 0.404 RESID 24 (L): 2.234 0.087 0.479 0.951 -1.704 0.277 RESID 25 (T): 2.581 0.007 1.386 0.417 0.144 0.698 RESID 26 (A): 2.444 -0.019 -0.184 0.644 -0.224 -0.118 RESID 27 (N): -0.225 -0.172 -1.804 0.641 1.466 -0.144 RESID 28 (R): -1.497 -0.032 0.436 -0.511 -2.117 0.433 RESID 29 (I): 0.463 -0.045 0.402 -0.978 0.575 -0.206 RESID 30 (A): 0.448 -0.419 0.443 0.681 -0.505 -0.235 RESID 31 (Y): -5.688 -0.170 -0.150 -0.081 0.054 -0.381 RESID 32 (D): -0.914 0.004 -0.436 0.525 -1.077 -0.041 RESID 33 (E): 1.322 -0.034 -0.825 -0.369 1.125 0.334 RESID 34 (V): 5.571 0.032 -2.958 -0.086 2.028 0.338 RESID 35 (D): 6.084 0.657 1.878 5.416 1.415 -0.153 RESID 36 (I): 1.216 0.383 -0.830 -0.342 0.294 1.040 RESID 37 (E): 1.042 0.215 -0.076 -0.035 -0.573 0.353 RESID 38 (H): 2.731 -0.060 0.246 0.985 1.082 0.024 RESID 39 (N): -1.695 0.047 -1.974 0.158 -0.237 -0.392 RESID 40 (R): 1.106 0.011 1.252 0.580 0.159 -0.003 RESID 41 (A): -0.429 0.044 2.093 0.347 -0.279 0.587 RESID 42 (A): 3.122 0.068 0.074 0.741 1.200 0.042 RESID 43 (A): -1.329 -0.162 0.885 1.049 -0.195 0.581 RESID 44 (E): -2.193 -0.093 1.126 -0.008 -0.342 0.189 RESID 45 (F): 3.304 -0.036 0.952 0.312 -0.963 0.567 RESID 46 (V): 0.800 -0.235 1.182 0.235 0.078 0.742 RESID 47 (G): 0.840 ----- 1.283 -0.366 ----- 0.467 RESID 48 (S): 2.765 -0.144 0.281 0.978 -0.393 0.670 RESID 49 (V): -0.265 0.542 -0.134 -1.575 -0.870 -0.225 RESID 50 (N): 1.883 0.357 1.704 2.208 2.888 -0.496 RESID 51 (G): 0.763 ----- -0.079 1.721 ----- -0.100 RESID 52 (G): -6.761 ----- 0.077 -0.405 ----- 0.574 RESID 53 (N): 0.273 -0.299 1.484 0.859 -0.338 -0.566 RESID 54 (R): 4.898 -0.366 -0.335 0.130 -3.072 0.194 RESID 55 (T): -1.293 -0.308 -3.024 0.227 -0.185 -1.896 RESID 56 (V): -9.385 0.703 ----- -10.119 4.236 -0.635 RESID 57 (P): ----- 0.374 1.131 -0.206 4.438 ----- RESID 58 (T): 0.669 -0.177 -0.670 1.145 0.180 -0.957 RESID 59 (V): -0.628 0.105 -0.064 0.644 -1.198 0.115 RESID 60 (K): -3.107 0.092 0.075 0.147 2.825 0.207 RESID 61 (F): 2.188 -0.421 0.782 0.526 0.461 -0.330 RESID 62 (A): -1.856 0.096 -0.789 0.056 0.667 0.668 RESID 63 (D): -4.323 0.111 -0.681 -1.393 -0.833 -0.423 RESID 64 (G): 2.202 ----- -0.532 0.159 ----- -0.022 RESID 65 (S): 1.221 -0.022 -0.619 0.317 0.658 0.563 RESID 66 (T): -8.503 0.690 1.632 -0.956 2.037 -0.193 RESID 67 (L): -9.435 0.122 0.579 0.054 1.841 -0.547 RESID 68 (T): 0.461 -0.186 -1.159 0.672 -0.212 0.569 RESID 69 (N): 0.521 -0.312 ----- 0.737 1.344 0.391 RESID 70 (P): ----- 0.234 1.124 0.502 -1.009 ----- RESID 71 (S): 0.244 0.027 -0.097 -0.632 0.960 -0.219 RESID 72 (A): -2.655 -0.301 0.165 0.830 -0.339 0.368 RESID 73 (D): -1.086 -0.016 0.603 -0.457 0.034 -0.574 RESID 74 (E): 1.378 -0.105 0.841 0.135 0.398 0.406 RESID 75 (V): -0.242 -0.138 -0.911 0.452 -0.468 -0.114 RESID 76 (K): -1.970 -0.143 -0.122 1.273 0.563 -0.171 RESID 77 (A): -0.870 -0.187 0.304 0.008 -0.036 -0.181 RESID 78 (K): 0.819 -0.101 -0.498 0.277 -0.595 -0.219 RESID 79 (L): -3.242 -0.126 1.422 -0.177 -0.009 -0.421 RESID 80 (V): 3.248 0.017 0.986 -0.678 0.934 -0.127 RESID 81 (K): 2.331 -0.081 0.981 0.404 0.016 0.296 RESID 82 (I): 1.978 -0.123 0.369 1.198 0.348 0.068 RESID 83 (A): 2.771 -0.159 -0.089 0.549 -1.296 -0.525 RESID 84 (G): -1.148 ----- -0.658 -0.755 ----- -0.105 RESID 85 (L): -3.652 -0.263 1.680 1.360 0.579 -0.032 RESID 86 (E): -0.246 -0.283 0.542 2.007 1.206 0.155 RESID 87 (H): -5.498 0.351 0.484 -0.519 1.492 -0.514 DATA CS_STAT_INFO N RMS: 3.285 ppm Count: 81 Average Difference: 0.466 +/- 3.272 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 90 Average Difference: -0.002 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 82 Average Difference: -0.133 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.613 ppm Count: 85 Average Difference: -0.157 +/- 1.615 ppm DATA CS_STAT_INFO CB RMS: 2.378 ppm Count: 80 Average Difference: -0.525 +/- 2.334 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 81 Average Difference: 0.016 +/- 0.503 ppm