For BMRB entry 19845: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 115.313 -1.621 RESID 9 (T): HA 4.213 4.213 4.605 -0.392 RESID 9 (T): C 172.757 172.757 175.215 -2.458 RESID 9 (T): CA 62.810 62.810 62.133 0.677 RESID 9 (T): CB 69.878 69.878 69.123 0.755 RESID 9 (T): H 7.930 7.930 8.595 -0.665 RESID 10 (G): N 110.842 110.842 109.253 1.589 RESID 10 (G): C 171.923 171.923 173.860 -1.937 RESID 10 (G): CA 46.099 46.099 44.599 1.500 RESID 10 (G): H 8.266 8.266 7.976 0.290 RESID 11 (T): N 113.754 113.754 118.177 -4.423 RESID 11 (T): HA 4.220 4.220 4.404 -0.184 RESID 11 (T): C 171.906 171.906 174.558 -2.652 RESID 11 (T): CA 62.721 62.721 63.340 -0.619 RESID 11 (T): CB 69.549 69.549 68.413 1.136 RESID 11 (T): H 7.753 7.753 8.019 -0.266 RESID 12 (L): N 123.669 123.669 126.450 -2.781 RESID 12 (L): HA 4.240 4.240 4.637 -0.397 RESID 12 (L): C 175.221 175.221 177.767 -2.546 RESID 12 (L): CA 56.799 56.799 54.984 1.815 RESID 12 (L): CB 42.536 42.536 42.056 0.480 RESID 12 (L): H 7.980 7.980 8.284 -0.304 RESID 13 (I): N 120.086 120.086 121.175 -1.089 RESID 13 (I): HA 3.913 3.913 4.024 -0.111 RESID 13 (I): C 173.425 173.425 176.966 -3.541 RESID 13 (I): CA 62.889 62.889 63.687 -0.798 RESID 13 (I): CB 38.249 38.249 38.088 0.161 RESID 13 (I): H 7.861 7.861 7.611 0.250 RESID 14 (V): N 119.785 119.785 119.985 -0.200 RESID 14 (V): HA 3.790 3.790 3.793 -0.003 RESID 14 (V): C 173.429 173.429 177.261 -3.832 RESID 14 (V): CA 64.409 64.409 65.226 -0.817 RESID 14 (V): CB 32.007 32.007 31.284 0.723 RESID 14 (V): H 7.549 7.549 8.123 -0.574 RESID 15 (N): N 119.567 119.567 116.786 2.781 RESID 15 (N): HA 4.549 4.549 4.655 -0.106 RESID 15 (N): C 173.619 173.619 177.597 -3.978 RESID 15 (N): CA 54.805 54.805 55.627 -0.821 RESID 15 (N): CB 38.824 38.824 38.505 0.319 RESID 15 (N): H 8.010 8.010 8.507 -0.497 RESID 16 (S): N 116.730 116.730 116.922 -0.192 RESID 16 (S): HA 4.177 4.177 4.398 -0.221 RESID 16 (S): CA 61.705 61.705 61.420 0.285 RESID 16 (S): CB 63.752 63.752 63.581 0.171 RESID 16 (S): H 8.039 8.039 7.456 0.583 RESID 17 (V): N 122.062 122.062 122.552 -0.490 RESID 17 (V): HA 3.677 3.677 3.904 -0.227 RESID 17 (V): C 174.474 174.474 177.310 -2.836 RESID 17 (V): CA 66.671 66.671 65.136 1.535 RESID 17 (V): CB 31.531 31.531 31.511 0.020 RESID 17 (V): H 7.896 7.896 8.261 -0.365 RESID 18 (L): N 119.103 119.103 120.376 -1.273 RESID 18 (L): HA 3.998 3.998 4.248 -0.250 RESID 18 (L): C 175.511 175.511 178.318 -2.807 RESID 18 (L): CA 58.107 58.107 57.848 0.259 RESID 18 (L): CB 41.593 41.593 42.014 -0.421 RESID 18 (L): H 7.857 7.857 7.407 0.450 RESID 19 (L): N 118.291 118.291 120.564 -2.273 RESID 19 (L): HA 4.152 4.152 4.186 -0.034 RESID 19 (L): C 175.156 175.156 178.493 -3.337 RESID 19 (L): CA 58.011 58.011 57.967 0.044 RESID 19 (L): CB 42.027 42.027 41.861 0.166 RESID 19 (L): H 7.745 7.745 7.541 0.204 RESID 20 (F): N 118.415 118.415 119.366 -0.951 RESID 20 (F): HA 4.188 4.188 4.136 0.052 RESID 20 (F): C 174.260 174.260 177.334 -3.074 RESID 20 (F): CA 61.626 61.626 62.061 -0.435 RESID 20 (F): CB 38.643 38.643 38.927 -0.284 RESID 20 (F): H 8.002 8.002 8.603 -0.601 RESID 21 (L): N 118.571 118.571 119.693 -1.122 RESID 21 (L): HA 3.797 3.797 4.107 -0.310 RESID 21 (L): C 175.324 175.324 178.936 -3.612 RESID 21 (L): CA 58.128 58.128 58.209 -0.081 RESID 21 (L): CB 41.957 41.957 41.026 0.931 RESID 21 (L): H 8.456 8.456 7.720 0.736 RESID 22 (A): N 120.775 120.775 121.032 -0.257 RESID 22 (A): HA 3.779 3.779 4.086 -0.307 RESID 22 (A): C 175.697 175.697 180.200 -4.503 RESID 22 (A): CA 55.721 55.721 54.671 1.050 RESID 22 (A): CB 17.788 17.788 18.282 -0.494 RESID 22 (A): H 8.353 8.353 7.573 0.780 RESID 23 (F): N 117.860 117.860 120.044 -2.184 RESID 23 (F): HA 4.108 4.108 4.353 -0.245 RESID 23 (F): C 173.859 173.859 177.077 -3.218 RESID 23 (F): CA 61.271 61.271 61.898 -0.627 RESID 23 (F): CB 38.853 38.853 39.714 -0.861 RESID 23 (F): H 8.121 8.121 8.213 -0.092 RESID 24 (V): N 119.181 119.181 119.333 -0.152 RESID 24 (V): HA 3.134 3.134 3.513 -0.379 RESID 24 (V): C 174.684 174.684 178.034 -3.350 RESID 24 (V): CA 67.419 67.419 67.291 0.128 RESID 24 (V): CB 31.106 31.106 31.108 -0.002 RESID 24 (V): H 8.124 8.124 8.371 -0.247 RESID 25 (V): N 119.215 119.215 117.269 1.946 RESID 25 (V): HA 3.324 3.324 3.634 -0.310 RESID 25 (V): C 174.244 174.244 177.536 -3.292 RESID 25 (V): CA 67.740 67.740 65.991 1.749 RESID 25 (V): CB 31.270 31.270 30.536 0.734 RESID 25 (V): H 8.250 8.250 7.497 0.753 RESID 26 (F): N 119.875 119.875 118.569 1.306 RESID 26 (F): HA 3.900 3.900 4.157 -0.257 RESID 26 (F): C 175.371 175.371 177.654 -2.283 RESID 26 (F): CA 61.651 61.651 61.301 0.350 RESID 26 (F): CB 38.760 38.760 38.635 0.125 RESID 26 (F): H 8.413 8.413 7.130 1.283 RESID 27 (L): N 122.548 122.548 119.169 3.379 RESID 27 (L): HA 3.533 3.533 3.883 -0.350 RESID 27 (L): C 175.256 175.256 179.153 -3.897 RESID 27 (L): CA 58.211 58.211 57.669 0.542 RESID 27 (L): CB 41.564 41.564 41.416 0.148 RESID 27 (L): H 8.453 8.453 8.275 0.178 RESID 28 (L): N 119.385 119.385 119.791 -0.406 RESID 28 (L): HA 3.799 3.799 3.895 -0.096 RESID 28 (L): C 175.881 175.881 179.097 -3.216 RESID 28 (L): CA 58.492 58.492 57.968 0.524 RESID 28 (L): CB 41.760 41.760 41.404 0.356 RESID 28 (L): H 8.248 8.248 8.460 -0.212 RESID 29 (V): N 118.515 118.515 114.688 3.827 RESID 29 (V): HA 3.319 3.319 3.840 -0.521 RESID 29 (V): C 174.734 174.734 178.114 -3.380 RESID 29 (V): CA 67.192 67.192 65.546 1.646 RESID 29 (V): CB 31.175 31.175 30.593 0.582 RESID 29 (V): H 8.446 8.446 7.357 1.089 RESID 30 (T): N 117.313 117.313 117.257 0.056 RESID 30 (T): HA 3.432 3.432 3.922 -0.490 RESID 30 (T): CA 68.606 68.606 66.564 2.042 RESID 30 (T): CB 67.147 67.147 68.224 -1.077 RESID 30 (T): H 7.923 7.923 8.071 -0.148 RESID 31 (L): N 120.629 120.629 120.860 -0.231 RESID 31 (L): HA 3.858 3.858 3.922 -0.064 RESID 31 (L): C 177.164 177.164 178.446 -1.282 RESID 31 (L): CA 58.145 58.145 57.779 0.366 RESID 31 (L): CB 41.615 41.615 41.528 0.087 RESID 31 (L): H 8.382 8.382 7.971 0.411 RESID 32 (A): N 125.216 125.216 121.686 3.530 RESID 32 (A): HA 3.836 3.836 3.916 -0.080 RESID 32 (A): C 175.968 175.968 180.521 -4.553 RESID 32 (A): CA 55.918 55.918 54.831 1.087 RESID 32 (A): CB 17.802 17.802 18.136 -0.334 RESID 32 (A): H 8.517 8.517 7.612 0.905 RESID 33 (I): N 118.722 118.722 118.964 -0.242 RESID 33 (I): HA 3.481 3.481 3.578 -0.097 RESID 33 (I): C 175.004 175.004 178.073 -3.069 RESID 33 (I): CA 65.554 65.554 64.850 0.704 RESID 33 (I): CB 37.657 37.657 37.350 0.307 RESID 33 (I): H 8.288 8.288 7.573 0.715 RESID 34 (L): N 118.987 118.987 120.146 -1.159 RESID 34 (L): HA 3.893 3.893 3.989 -0.096 RESID 34 (L): C 176.439 176.439 178.251 -1.812 RESID 34 (L): CA 58.436 58.436 57.914 0.522 RESID 34 (L): CB 42.152 42.152 41.161 0.991 RESID 34 (L): H 8.493 8.493 8.084 0.409 RESID 35 (T): N 116.630 116.630 116.228 0.402 RESID 35 (T): HA 3.652 3.652 3.846 -0.194 RESID 35 (T): C 173.366 173.366 175.874 -2.508 RESID 35 (T): CA 68.153 68.153 67.448 0.705 RESID 35 (T): CB 68.162 68.162 68.341 -0.179 RESID 35 (T): H 8.215 8.215 8.153 0.062 RESID 36 (A): N 124.667 124.667 123.032 1.635 RESID 36 (A): HA 3.864 3.864 3.939 -0.075 RESID 36 (A): C 176.510 176.510 179.102 -2.592 RESID 36 (A): CA 55.758 55.758 55.093 0.665 RESID 36 (A): CB 18.054 18.054 18.284 -0.230 RESID 36 (A): H 8.358 8.358 7.958 0.400 RESID 37 (L): N 116.565 116.565 118.123 -1.558 RESID 37 (L): HA 3.973 3.973 4.110 -0.137 RESID 37 (L): C 176.538 176.538 179.136 -2.598 RESID 37 (L): CA 57.853 57.853 57.358 0.495 RESID 37 (L): CB 42.018 42.018 40.698 1.320 RESID 37 (L): H 8.360 8.360 7.539 0.821 RESID 38 (R): N 119.392 119.392 119.742 -0.350 RESID 38 (R): HA 4.104 4.104 4.078 0.026 RESID 38 (R): C 176.208 176.208 179.350 -3.142 RESID 38 (R): CA 58.100 58.100 58.962 -0.862 RESID 38 (R): CB 29.502 29.502 29.621 -0.119 RESID 38 (R): H 8.082 8.082 7.400 0.682 RESID 39 (L): N 120.438 120.438 118.125 2.313 RESID 39 (L): HA 4.243 4.243 3.823 0.420 RESID 39 (L): C 175.702 175.702 178.467 -2.765 RESID 39 (L): CA 56.979 56.979 57.593 -0.614 RESID 39 (L): CB 41.893 41.893 41.093 0.800 RESID 39 (L): H 8.446 8.446 7.848 0.598 RESID 40 (A): N 122.512 122.512 120.641 1.871 RESID 40 (A): HA 3.975 3.975 4.070 -0.095 RESID 40 (A): C 175.838 175.838 178.649 -2.811 RESID 40 (A): CA 54.710 54.710 54.510 0.200 RESID 40 (A): CB 18.319 18.319 17.961 0.358 RESID 40 (A): H 8.321 8.321 7.429 0.892 RESID 41 (A): N 119.754 119.754 120.407 -0.653 RESID 41 (A): HA 4.024 4.024 4.197 -0.173 RESID 41 (A): C 176.517 176.517 179.899 -3.382 RESID 41 (A): CA 54.486 54.486 54.677 -0.191 RESID 41 (A): CB 18.468 18.468 18.728 -0.260 RESID 41 (A): H 8.038 8.038 8.041 -0.003 RESID 42 (Y): N 118.272 118.272 118.891 -0.619 RESID 42 (Y): HA 4.326 4.326 4.220 0.106 RESID 42 (Y): C 174.633 174.633 177.773 -3.140 RESID 42 (Y): CA 60.098 60.098 60.054 0.044 RESID 42 (Y): CB 38.936 38.936 37.415 1.521 RESID 42 (Y): H 7.814 7.814 8.005 -0.191 RESID 43 (A): N 122.908 122.908 121.586 1.322 RESID 43 (A): HA 4.111 4.111 4.208 -0.097 RESID 43 (A): C 175.241 175.241 178.346 -3.105 RESID 43 (A): CA 53.842 53.842 54.166 -0.324 RESID 43 (A): CB 18.427 18.427 17.594 0.833 RESID 43 (A): H 8.172 8.172 7.596 0.576 RESID 44 (A): N 119.906 119.906 119.520 0.386 RESID 44 (A): HA 4.051 4.051 4.237 -0.186 RESID 44 (A): C 175.092 175.092 178.089 -2.997 RESID 44 (A): CA 53.611 53.611 53.556 0.056 RESID 44 (A): CB 18.689 18.689 19.114 -0.425 RESID 44 (A): H 7.953 7.953 7.774 0.179 RESID 45 (N): N 114.984 114.984 116.764 -1.780 RESID 45 (N): HA 4.541 4.541 4.740 -0.199 RESID 45 (N): CA 54.506 54.506 54.731 -0.225 RESID 45 (N): CB 38.602 38.602 39.964 -1.362 RESID 45 (N): H 7.847 7.847 8.221 -0.374 RESID 46 (I): N 119.155 119.155 116.954 2.201 RESID 46 (I): HA 4.033 4.033 4.315 -0.282 RESID 46 (I): C 173.344 173.344 175.436 -2.092 RESID 46 (I): CA 62.357 62.357 62.034 0.323 RESID 46 (I): CB 38.657 38.657 38.682 -0.025 RESID 46 (I): H 7.790 7.790 7.629 0.161 RESID 47 (V): N 117.526 117.526 117.618 -0.092 RESID 47 (V): HA 4.133 4.133 4.331 -0.198 RESID 47 (V): C 172.672 172.672 175.201 -2.529 RESID 47 (V): CA 62.149 62.149 60.687 1.462 RESID 47 (V): CB 32.807 32.807 34.701 -1.894 RESID 47 (V): H 7.582 7.582 7.533 0.049 RESID 48 (N): N 120.091 120.091 118.388 1.703 RESID 48 (N): HA 4.658 4.658 4.838 -0.180 RESID 48 (N): CA 53.478 53.478 53.443 0.035 RESID 48 (N): CB 38.573 38.573 37.968 0.605 RESID 48 (N): H 8.053 8.053 8.580 -0.527 RESID 49 (V): N 118.854 118.854 118.981 -0.127 RESID 49 (V): HA 4.133 4.133 4.194 -0.061 RESID 49 (V): C 172.595 172.595 174.124 -1.529 RESID 49 (V): CA 62.049 62.049 60.672 1.377 RESID 49 (V): CB 33.271 33.271 33.724 -0.453 RESID 49 (V): H 7.685 7.685 7.125 0.560 RESID 50 (S): N 118.689 118.689 121.183 -2.494 RESID 50 (S): HA 4.466 4.466 4.284 0.182 RESID 50 (S): C 171.430 171.430 172.504 -1.074 RESID 50 (S): CA 58.128 58.128 57.056 1.072 RESID 50 (S): CB 63.916 63.916 64.231 -0.315 RESID 50 (S): H 8.075 8.075 8.115 -0.040 RESID 51 (L): N 123.536 123.536 120.045 3.491 RESID 51 (L): HA 4.305 4.305 4.701 -0.396 RESID 51 (L): C 174.110 174.110 175.773 -1.663 RESID 51 (L): CA 55.145 55.145 54.424 0.721 RESID 51 (L): CB 42.674 42.674 44.576 -1.902 RESID 51 (L): H 7.991 7.991 7.800 0.191 RESID 52 (V): N 119.649 119.649 119.100 0.549 RESID 52 (V): HA 3.992 3.992 4.309 -0.317 RESID 52 (V): C 172.476 172.476 175.960 -3.484 RESID 52 (V): CA 62.772 62.772 62.705 0.067 RESID 52 (V): CB 33.066 33.066 32.705 0.361 RESID 52 (V): H 7.536 7.536 8.088 -0.552 RESID 53 (K): N 122.004 122.004 121.218 0.786 RESID 53 (K): HA 4.354 4.354 4.216 0.138 RESID 53 (K): CA 56.567 56.567 59.692 -3.125 RESID 53 (K): CB 31.689 31.689 30.015 1.674 RESID 53 (K): H 8.038 8.038 8.234 -0.196 RESID 54 (P): HA 4.353 4.353 4.484 -0.131 RESID 54 (P): CA 65.103 65.103 64.928 0.175 RESID 54 (P): CB 32.193 32.193 30.925 1.268 RESID 55 (T): N 111.485 111.485 109.668 1.817 RESID 55 (T): HA 3.910 3.910 4.724 -0.814 RESID 55 (T): C 172.822 172.822 176.443 -3.621 RESID 55 (T): CA 65.030 65.030 63.334 1.696 RESID 55 (T): CB 68.882 68.882 68.988 -0.106 RESID 55 (T): H 7.722 7.722 7.319 0.403 RESID 56 (V): N 121.165 121.165 120.528 0.637 RESID 56 (V): HA 3.772 3.772 3.643 0.129 RESID 56 (V): C 174.904 174.904 176.877 -1.973 RESID 56 (V): CA 64.971 64.971 65.759 -0.788 RESID 56 (V): CB 31.989 31.989 31.244 0.745 RESID 56 (V): H 7.597 7.597 7.650 -0.053 RESID 57 (Y): N 122.177 122.177 117.795 4.382 RESID 57 (Y): HA 4.227 4.227 4.241 -0.014 RESID 57 (Y): C 174.969 174.969 177.185 -2.216 RESID 57 (Y): CA 60.755 60.755 59.477 1.278 RESID 57 (Y): CB 38.453 38.453 37.057 1.396 RESID 57 (Y): H 7.964 7.964 7.759 0.205 RESID 58 (V): N 119.069 119.069 118.682 0.387 RESID 58 (V): HA 3.529 3.529 3.354 0.175 RESID 58 (V): C 174.250 174.250 176.691 -2.441 RESID 58 (V): CA 66.223 66.223 63.965 2.258 RESID 58 (V): CB 31.803 31.803 31.314 0.489 RESID 58 (V): H 8.018 8.018 7.294 0.724 RESID 59 (Y): N 120.360 120.360 121.180 -0.820 RESID 59 (Y): HA 4.115 4.115 3.983 0.132 RESID 59 (Y): C 173.899 173.899 177.450 -3.551 RESID 59 (Y): CA 60.929 60.929 61.031 -0.102 RESID 59 (Y): CB 38.602 38.602 37.993 0.609 RESID 59 (Y): H 8.142 8.142 7.989 0.153 RESID 60 (S): N 113.480 113.480 113.425 0.055 RESID 60 (S): HA 3.979 3.979 4.031 -0.052 RESID 60 (S): C 172.887 172.887 176.703 -3.816 RESID 60 (S): CA 60.987 60.987 60.937 0.050 RESID 60 (S): CB 63.267 63.267 63.178 0.088 RESID 60 (S): H 8.057 8.057 7.701 0.356 RESID 61 (R): N 120.962 120.962 122.674 -1.712 RESID 61 (R): HA 4.103 4.103 3.997 0.106 RESID 61 (R): C 175.399 175.399 178.548 -3.149 RESID 61 (R): CA 57.427 57.427 58.881 -1.454 RESID 61 (R): CB 30.008 30.008 29.797 0.211 RESID 61 (R): H 7.606 7.606 7.284 0.322 RESID 62 (V): N 117.852 117.852 116.794 1.058 RESID 62 (V): HA 3.805 3.805 3.749 0.056 RESID 62 (V): C 174.155 174.155 177.314 -3.159 RESID 62 (V): CA 64.458 64.458 65.493 -1.035 RESID 62 (V): CB 31.969 31.969 30.805 1.164 RESID 62 (V): H 7.848 7.848 7.990 -0.142 RESID 63 (K): N 119.254 119.254 120.091 -0.837 RESID 63 (K): HA 4.051 4.051 3.977 0.074 RESID 63 (K): C 173.615 173.615 178.452 -4.837 RESID 63 (K): CA 56.727 56.727 58.321 -1.594 RESID 63 (K): CB 32.105 32.105 32.571 -0.466 RESID 63 (K): H 7.759 7.759 7.430 0.329 RESID 64 (N): N 117.696 117.696 116.306 1.390 RESID 64 (N): HA 4.642 4.642 4.434 0.208 RESID 64 (N): C 171.750 171.750 176.058 -4.308 RESID 64 (N): CA 53.313 53.313 55.010 -1.697 RESID 64 (N): CB 39.260 39.260 39.182 0.078 RESID 64 (N): H 7.615 7.615 8.066 -0.451 N HA C CA CB H RESID 10 (G): 1.589 ----- -1.937 1.500 ----- 0.290 RESID 11 (T): -4.423 -0.184 -2.652 -0.619 1.136 -0.266 RESID 12 (L): -2.781 -0.397 -2.546 1.815 0.480 -0.304 RESID 13 (I): -1.089 -0.111 -3.541 -0.798 0.161 0.250 RESID 14 (V): -0.200 -0.003 -3.832 -0.817 0.723 -0.574 RESID 15 (N): 2.781 -0.106 -3.978 -0.821 0.319 -0.497 RESID 16 (S): -0.192 -0.221 ----- 0.285 0.171 0.583 RESID 17 (V): -0.490 -0.227 -2.836 1.535 0.020 -0.365 RESID 18 (L): -1.273 -0.250 -2.807 0.259 -0.421 0.450 RESID 19 (L): -2.273 -0.034 -3.337 0.044 0.166 0.204 RESID 20 (F): -0.951 0.052 -3.074 -0.435 -0.284 -0.601 RESID 21 (L): -1.122 -0.310 -3.612 -0.081 0.931 0.736 RESID 22 (A): -0.257 -0.307 -4.503 1.050 -0.494 0.780 RESID 23 (F): -2.184 -0.245 -3.218 -0.627 -0.861 -0.092 RESID 24 (V): -0.152 -0.379 -3.350 0.128 -0.002 -0.247 RESID 25 (V): 1.946 -0.310 -3.292 1.749 0.734 0.753 RESID 26 (F): 1.306 -0.257 -2.283 0.350 0.125 1.283 RESID 27 (L): 3.379 -0.350 -3.897 0.542 0.148 0.178 RESID 28 (L): -0.406 -0.096 -3.216 0.524 0.356 -0.212 RESID 29 (V): 3.827 -0.521 -3.380 1.646 0.582 1.089 RESID 30 (T): 0.056 -0.490 ----- 2.042 -1.077 -0.148 RESID 31 (L): -0.231 -0.064 -1.282 0.366 0.087 0.411 RESID 32 (A): 3.530 -0.080 -4.553 1.087 -0.334 0.905 RESID 33 (I): -0.242 -0.097 -3.069 0.704 0.307 0.715 RESID 34 (L): -1.159 -0.096 -1.812 0.522 0.991 0.409 RESID 35 (T): 0.402 -0.194 -2.508 0.705 -0.179 0.062 RESID 36 (A): 1.635 -0.075 -2.592 0.665 -0.230 0.400 RESID 37 (L): -1.558 -0.137 -2.598 0.495 1.320 0.821 RESID 38 (R): -0.350 0.026 -3.142 -0.862 -0.119 0.682 RESID 39 (L): 2.313 0.420 -2.765 -0.614 0.800 0.598 RESID 40 (A): 1.871 -0.095 -2.811 0.200 0.358 0.892 RESID 41 (A): -0.653 -0.173 -3.382 -0.191 -0.260 -0.003 RESID 42 (Y): -0.619 0.106 -3.140 0.044 1.521 -0.191 RESID 43 (A): 1.322 -0.097 -3.105 -0.324 0.833 0.576 RESID 44 (A): 0.386 -0.186 -2.997 0.056 -0.425 0.179 RESID 45 (N): -1.780 -0.199 ----- -0.225 -1.362 -0.374 RESID 46 (I): 2.201 -0.282 -2.092 0.323 -0.025 0.161 RESID 47 (V): -0.092 -0.198 -2.529 1.462 -1.894 0.049 RESID 48 (N): 1.703 -0.180 ----- 0.035 0.605 -0.527 RESID 49 (V): -0.127 -0.061 -1.529 1.377 -0.453 0.560 RESID 50 (S): -2.494 0.182 -1.074 1.072 -0.315 -0.040 RESID 51 (L): 3.491 -0.396 -1.663 0.721 -1.902 0.191 RESID 52 (V): 0.549 -0.317 -3.484 0.067 0.361 -0.552 RESID 53 (K): 0.786 0.138 ----- -3.125 1.674 -0.196 RESID 54 (P): ----- -0.131 ----- 0.175 1.268 ----- RESID 55 (T): 1.817 -0.814 -3.621 1.696 -0.106 0.403 RESID 56 (V): 0.637 0.129 -1.973 -0.788 0.745 -0.053 RESID 57 (Y): 4.382 -0.014 -2.216 1.278 1.396 0.205 RESID 58 (V): 0.387 0.175 -2.441 2.258 0.489 0.724 RESID 59 (Y): -0.820 0.132 -3.551 -0.102 0.609 0.153 RESID 60 (S): 0.055 -0.052 -3.816 0.050 0.088 0.356 RESID 61 (R): -1.712 0.106 -3.149 -1.454 0.211 0.322 RESID 62 (V): 1.058 0.056 -3.159 -1.035 1.164 -0.142 RESID 63 (K): -0.837 0.074 -4.837 -1.594 -0.466 0.329 RESID 64 (N): 1.390 0.208 -4.308 -1.697 0.078 -0.451 DATA CS_STAT_INFO N RMS: 1.803 ppm Count: 55 Average Difference: -0.231 +/- 1.804 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 57 Average Difference: 0.121 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 3.089 ppm Count: 50 Average Difference: 2.979 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 56 Average Difference: -0.237 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 0.777 ppm Count: 55 Average Difference: -0.191 +/- 0.760 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 55 Average Difference: -0.185 +/- 0.476 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 115.912 -2.220 RESID 9 (T): HA 4.213 4.213 4.583 -0.370 RESID 9 (T): C 172.757 172.757 175.108 -2.351 RESID 9 (T): CA 62.810 62.810 62.512 0.298 RESID 9 (T): CB 69.878 69.878 69.092 0.786 RESID 9 (T): H 7.930 7.930 8.875 -0.945 RESID 10 (G): N 110.842 110.842 109.124 1.718 RESID 10 (G): C 171.923 171.923 173.517 -1.594 RESID 10 (G): CA 46.099 46.099 44.663 1.436 RESID 10 (G): H 8.266 8.266 7.978 0.288 RESID 11 (T): N 113.754 113.754 116.935 -3.181 RESID 11 (T): HA 4.220 4.220 4.360 -0.140 RESID 11 (T): C 171.906 171.906 174.433 -2.527 RESID 11 (T): CA 62.721 62.721 62.471 0.250 RESID 11 (T): CB 69.549 69.549 68.859 0.690 RESID 11 (T): H 7.753 7.753 7.904 -0.151 RESID 12 (L): N 123.669 123.669 126.123 -2.454 RESID 12 (L): HA 4.240 4.240 4.644 -0.404 RESID 12 (L): C 175.221 175.221 177.411 -2.190 RESID 12 (L): CA 56.799 56.799 54.598 2.201 RESID 12 (L): CB 42.536 42.536 42.024 0.512 RESID 12 (L): H 7.980 7.980 8.562 -0.582 RESID 13 (I): N 120.086 120.086 121.375 -1.289 RESID 13 (I): HA 3.913 3.913 4.138 -0.225 RESID 13 (I): C 173.425 173.425 177.371 -3.946 RESID 13 (I): CA 62.889 62.889 63.608 -0.719 RESID 13 (I): CB 38.249 38.249 37.902 0.347 RESID 13 (I): H 7.861 7.861 7.724 0.137 RESID 14 (V): N 119.785 119.785 120.545 -0.760 RESID 14 (V): HA 3.790 3.790 3.889 -0.099 RESID 14 (V): C 173.429 173.429 177.369 -3.940 RESID 14 (V): CA 64.409 64.409 65.318 -0.909 RESID 14 (V): CB 32.007 32.007 31.182 0.825 RESID 14 (V): H 7.549 7.549 8.198 -0.649 RESID 15 (N): N 119.567 119.567 116.595 2.972 RESID 15 (N): HA 4.549 4.549 4.652 -0.103 RESID 15 (N): C 173.619 173.619 177.524 -3.905 RESID 15 (N): CA 54.805 54.805 55.706 -0.901 RESID 15 (N): CB 38.824 38.824 38.158 0.666 RESID 15 (N): H 8.010 8.010 8.521 -0.511 RESID 16 (S): N 116.730 116.730 116.681 0.049 RESID 16 (S): HA 4.177 4.177 4.422 -0.245 RESID 16 (S): CA 61.705 61.705 61.095 0.610 RESID 16 (S): CB 63.752 63.752 63.329 0.423 RESID 16 (S): H 8.039 8.039 7.460 0.579 RESID 17 (V): N 122.062 122.062 123.040 -0.978 RESID 17 (V): HA 3.677 3.677 3.836 -0.159 RESID 17 (V): C 174.474 174.474 177.334 -2.860 RESID 17 (V): CA 66.671 66.671 65.861 0.810 RESID 17 (V): CB 31.531 31.531 32.020 -0.489 RESID 17 (V): H 7.896 7.896 8.200 -0.304 RESID 18 (L): N 119.103 119.103 120.120 -1.017 RESID 18 (L): HA 3.998 3.998 4.235 -0.237 RESID 18 (L): C 175.511 175.511 178.102 -2.591 RESID 18 (L): CA 58.107 58.107 58.018 0.089 RESID 18 (L): CB 41.593 41.593 42.180 -0.587 RESID 18 (L): H 7.857 7.857 7.428 0.429 RESID 19 (L): N 118.291 118.291 120.390 -2.099 RESID 19 (L): HA 4.152 4.152 4.157 -0.005 RESID 19 (L): C 175.156 175.156 178.921 -3.765 RESID 19 (L): CA 58.011 58.011 57.709 0.302 RESID 19 (L): CB 42.027 42.027 41.007 1.020 RESID 19 (L): H 7.745 7.745 7.583 0.162 RESID 20 (F): N 118.415 118.415 119.590 -1.175 RESID 20 (F): HA 4.188 4.188 4.132 0.056 RESID 20 (F): C 174.260 174.260 177.670 -3.410 RESID 20 (F): CA 61.626 61.626 62.103 -0.477 RESID 20 (F): CB 38.643 38.643 38.900 -0.257 RESID 20 (F): H 8.002 8.002 8.567 -0.565 RESID 21 (L): N 118.571 118.571 119.806 -1.235 RESID 21 (L): HA 3.797 3.797 4.102 -0.305 RESID 21 (L): C 175.324 175.324 178.906 -3.582 RESID 21 (L): CA 58.128 58.128 58.150 -0.022 RESID 21 (L): CB 41.957 41.957 41.037 0.920 RESID 21 (L): H 8.456 8.456 7.713 0.743 RESID 22 (A): N 120.775 120.775 121.065 -0.290 RESID 22 (A): HA 3.779 3.779 4.090 -0.311 RESID 22 (A): C 175.697 175.697 180.201 -4.504 RESID 22 (A): CA 55.721 55.721 54.702 1.019 RESID 22 (A): CB 17.788 17.788 18.288 -0.500 RESID 22 (A): H 8.353 8.353 7.599 0.754 RESID 23 (F): N 117.860 117.860 119.800 -1.940 RESID 23 (F): HA 4.108 4.108 4.341 -0.233 RESID 23 (F): C 173.859 173.859 176.994 -3.135 RESID 23 (F): CA 61.271 61.271 62.015 -0.744 RESID 23 (F): CB 38.853 38.853 39.633 -0.780 RESID 23 (F): H 8.121 8.121 8.255 -0.134 RESID 24 (V): N 119.181 119.181 119.741 -0.560 RESID 24 (V): HA 3.134 3.134 3.539 -0.405 RESID 24 (V): C 174.684 174.684 177.936 -3.252 RESID 24 (V): CA 67.419 67.419 66.979 0.440 RESID 24 (V): CB 31.106 31.106 30.953 0.154 RESID 24 (V): H 8.124 8.124 8.416 -0.292 RESID 25 (V): N 119.215 119.215 117.508 1.707 RESID 25 (V): HA 3.324 3.324 3.577 -0.253 RESID 25 (V): C 174.244 174.244 177.782 -3.538 RESID 25 (V): CA 67.740 67.740 65.674 2.066 RESID 25 (V): CB 31.270 31.270 30.281 0.989 RESID 25 (V): H 8.250 8.250 7.450 0.800 RESID 26 (F): N 119.875 119.875 119.874 0.001 RESID 26 (F): HA 3.900 3.900 4.133 -0.233 RESID 26 (F): C 175.371 175.371 178.025 -2.654 RESID 26 (F): CA 61.651 61.651 61.881 -0.230 RESID 26 (F): CB 38.760 38.760 38.350 0.410 RESID 26 (F): H 8.413 8.413 7.163 1.250 RESID 27 (L): N 122.548 122.548 119.146 3.402 RESID 27 (L): HA 3.533 3.533 3.872 -0.339 RESID 27 (L): C 175.256 175.256 179.079 -3.823 RESID 27 (L): CA 58.211 58.211 57.706 0.505 RESID 27 (L): CB 41.564 41.564 41.449 0.115 RESID 27 (L): H 8.453 8.453 8.195 0.258 RESID 28 (L): N 119.385 119.385 119.821 -0.436 RESID 28 (L): HA 3.799 3.799 3.867 -0.068 RESID 28 (L): C 175.881 175.881 179.120 -3.239 RESID 28 (L): CA 58.492 58.492 58.274 0.218 RESID 28 (L): CB 41.760 41.760 41.444 0.316 RESID 28 (L): H 8.248 8.248 8.318 -0.070 RESID 29 (V): N 118.515 118.515 117.407 1.108 RESID 29 (V): HA 3.319 3.319 3.675 -0.356 RESID 29 (V): C 174.734 174.734 177.707 -2.973 RESID 29 (V): CA 67.192 67.192 65.805 1.387 RESID 29 (V): CB 31.175 31.175 31.869 -0.695 RESID 29 (V): H 8.446 8.446 7.399 1.047 RESID 30 (T): N 117.313 117.313 116.758 0.555 RESID 30 (T): HA 3.432 3.432 3.906 -0.474 RESID 30 (T): CA 68.606 68.606 66.978 1.628 RESID 30 (T): CB 67.147 67.147 68.458 -1.311 RESID 30 (T): H 7.923 7.923 8.062 -0.139 RESID 31 (L): N 120.629 120.629 121.172 -0.543 RESID 31 (L): HA 3.858 3.858 3.958 -0.100 RESID 31 (L): C 177.164 177.164 178.557 -1.393 RESID 31 (L): CA 58.145 58.145 57.640 0.505 RESID 31 (L): CB 41.615 41.615 41.648 -0.032 RESID 31 (L): H 8.382 8.382 8.190 0.192 RESID 32 (A): N 125.216 125.216 121.703 3.513 RESID 32 (A): HA 3.836 3.836 3.920 -0.084 RESID 32 (A): C 175.968 175.968 180.520 -4.552 RESID 32 (A): CA 55.918 55.918 54.842 1.077 RESID 32 (A): CB 17.802 17.802 18.136 -0.334 RESID 32 (A): H 8.517 8.517 7.614 0.903 RESID 33 (I): N 118.722 118.722 118.936 -0.214 RESID 33 (I): HA 3.481 3.481 3.583 -0.102 RESID 33 (I): C 175.004 175.004 178.074 -3.070 RESID 33 (I): CA 65.554 65.554 64.832 0.722 RESID 33 (I): CB 37.657 37.657 37.358 0.299 RESID 33 (I): H 8.288 8.288 7.559 0.729 RESID 34 (L): N 118.987 118.987 120.016 -1.029 RESID 34 (L): HA 3.893 3.893 3.994 -0.101 RESID 34 (L): C 176.439 176.439 178.217 -1.778 RESID 34 (L): CA 58.436 58.436 57.841 0.595 RESID 34 (L): CB 42.152 42.152 41.147 1.005 RESID 34 (L): H 8.493 8.493 8.081 0.412 RESID 35 (T): N 116.630 116.630 115.400 1.230 RESID 35 (T): HA 3.652 3.652 3.857 -0.205 RESID 35 (T): C 173.366 173.366 176.060 -2.694 RESID 35 (T): CA 68.153 68.153 67.129 1.024 RESID 35 (T): CB 68.162 68.162 68.428 -0.266 RESID 35 (T): H 8.215 8.215 8.166 0.049 RESID 36 (A): N 124.667 124.667 123.482 1.185 RESID 36 (A): HA 3.864 3.864 4.046 -0.182 RESID 36 (A): C 176.510 176.510 179.571 -3.061 RESID 36 (A): CA 55.758 55.758 54.961 0.797 RESID 36 (A): CB 18.054 18.054 18.199 -0.145 RESID 36 (A): H 8.358 8.358 7.910 0.448 RESID 37 (L): N 116.565 116.565 117.671 -1.106 RESID 37 (L): HA 3.973 3.973 4.097 -0.124 RESID 37 (L): C 176.538 176.538 179.115 -2.577 RESID 37 (L): CA 57.853 57.853 57.146 0.707 RESID 37 (L): CB 42.018 42.018 40.538 1.480 RESID 37 (L): H 8.360 8.360 7.530 0.830 RESID 38 (R): N 119.392 119.392 119.909 -0.517 RESID 38 (R): HA 4.104 4.104 4.033 0.071 RESID 38 (R): C 176.208 176.208 179.358 -3.150 RESID 38 (R): CA 58.100 58.100 59.456 -1.355 RESID 38 (R): CB 29.502 29.502 29.922 -0.420 RESID 38 (R): H 8.082 8.082 7.459 0.623 RESID 39 (L): N 120.438 120.438 117.835 2.603 RESID 39 (L): HA 4.243 4.243 3.903 0.340 RESID 39 (L): C 175.702 175.702 178.417 -2.715 RESID 39 (L): CA 56.979 56.979 58.293 -1.314 RESID 39 (L): CB 41.893 41.893 41.539 0.354 RESID 39 (L): H 8.446 8.446 7.763 0.683 RESID 40 (A): N 122.512 122.512 120.861 1.651 RESID 40 (A): HA 3.975 3.975 4.083 -0.108 RESID 40 (A): C 175.838 175.838 178.533 -2.695 RESID 40 (A): CA 54.710 54.710 54.546 0.164 RESID 40 (A): CB 18.319 18.319 18.038 0.281 RESID 40 (A): H 8.321 8.321 7.486 0.835 RESID 41 (A): N 119.754 119.754 120.688 -0.934 RESID 41 (A): HA 4.024 4.024 4.185 -0.161 RESID 41 (A): C 176.517 176.517 179.888 -3.371 RESID 41 (A): CA 54.486 54.486 54.742 -0.256 RESID 41 (A): CB 18.468 18.468 18.720 -0.252 RESID 41 (A): H 8.038 8.038 7.999 0.039 RESID 42 (Y): N 118.272 118.272 118.662 -0.390 RESID 42 (Y): HA 4.326 4.326 4.249 0.077 RESID 42 (Y): C 174.633 174.633 177.599 -2.966 RESID 42 (Y): CA 60.098 60.098 59.993 0.105 RESID 42 (Y): CB 38.936 38.936 37.455 1.481 RESID 42 (Y): H 7.814 7.814 8.020 -0.206 RESID 43 (A): N 122.908 122.908 121.219 1.689 RESID 43 (A): HA 4.111 4.111 4.227 -0.116 RESID 43 (A): C 175.241 175.241 178.247 -3.006 RESID 43 (A): CA 53.842 53.842 54.026 -0.184 RESID 43 (A): CB 18.427 18.427 17.876 0.551 RESID 43 (A): H 8.172 8.172 7.577 0.595 RESID 44 (A): N 119.906 119.906 119.236 0.670 RESID 44 (A): HA 4.051 4.051 4.235 -0.184 RESID 44 (A): C 175.092 175.092 178.100 -3.008 RESID 44 (A): CA 53.611 53.611 53.442 0.169 RESID 44 (A): CB 18.689 18.689 18.971 -0.282 RESID 44 (A): H 7.953 7.953 7.616 0.337 RESID 45 (N): N 114.984 114.984 117.403 -2.419 RESID 45 (N): HA 4.541 4.541 4.730 -0.189 RESID 45 (N): CA 54.506 54.506 54.750 -0.244 RESID 45 (N): CB 38.602 38.602 40.236 -1.634 RESID 45 (N): H 7.847 7.847 8.156 -0.309 RESID 46 (I): N 119.155 119.155 117.317 1.838 RESID 46 (I): HA 4.033 4.033 4.374 -0.341 RESID 46 (I): C 173.344 173.344 175.752 -2.408 RESID 46 (I): CA 62.357 62.357 62.014 0.343 RESID 46 (I): CB 38.657 38.657 38.731 -0.074 RESID 46 (I): H 7.790 7.790 7.637 0.153 RESID 47 (V): N 117.526 117.526 114.283 3.243 RESID 47 (V): HA 4.133 4.133 4.509 -0.376 RESID 47 (V): C 172.672 172.672 174.560 -1.888 RESID 47 (V): CA 62.149 62.149 59.892 2.257 RESID 47 (V): CB 32.807 32.807 34.371 -1.564 RESID 47 (V): H 7.582 7.582 7.478 0.104 RESID 48 (N): N 120.091 120.091 121.057 -0.966 RESID 48 (N): HA 4.658 4.658 4.841 -0.183 RESID 48 (N): CA 53.478 53.478 53.184 0.294 RESID 48 (N): CB 38.573 38.573 36.206 2.366 RESID 48 (N): H 8.053 8.053 8.614 -0.561 RESID 49 (V): N 118.854 118.854 119.368 -0.514 RESID 49 (V): HA 4.133 4.133 4.223 -0.090 RESID 49 (V): C 172.595 172.595 173.899 -1.304 RESID 49 (V): CA 62.049 62.049 60.785 1.264 RESID 49 (V): CB 33.271 33.271 33.423 -0.152 RESID 49 (V): H 7.685 7.685 8.086 -0.401 RESID 50 (S): N 118.689 118.689 122.126 -3.437 RESID 50 (S): HA 4.466 4.466 4.136 0.330 RESID 50 (S): C 171.430 171.430 172.458 -1.028 RESID 50 (S): CA 58.128 58.128 56.970 1.158 RESID 50 (S): CB 63.916 63.916 64.243 -0.327 RESID 50 (S): H 8.075 8.075 8.134 -0.059 RESID 51 (L): N 123.536 123.536 118.685 4.851 RESID 51 (L): HA 4.305 4.305 4.753 -0.448 RESID 51 (L): C 174.110 174.110 175.027 -0.917 RESID 51 (L): CA 55.145 55.145 54.411 0.734 RESID 51 (L): CB 42.674 42.674 42.894 -0.220 RESID 51 (L): H 7.991 7.991 7.580 0.411 RESID 52 (V): N 119.649 119.649 118.306 1.343 RESID 52 (V): HA 3.992 3.992 4.347 -0.355 RESID 52 (V): C 172.476 172.476 177.150 -4.674 RESID 52 (V): CA 62.772 62.772 62.821 -0.049 RESID 52 (V): CB 33.066 33.066 32.663 0.403 RESID 52 (V): H 7.536 7.536 8.351 -0.815 RESID 53 (K): N 122.004 122.004 122.467 -0.463 RESID 53 (K): HA 4.354 4.354 4.183 0.171 RESID 53 (K): CA 56.567 56.567 59.995 -3.428 RESID 53 (K): CB 31.689 31.689 29.877 1.812 RESID 53 (K): H 8.038 8.038 8.461 -0.423 RESID 54 (P): HA 4.353 4.353 4.468 -0.115 RESID 54 (P): CA 65.103 65.103 65.029 0.074 RESID 54 (P): CB 32.193 32.193 30.972 1.221 RESID 55 (T): N 111.485 111.485 111.156 0.329 RESID 55 (T): HA 3.910 3.910 4.751 -0.841 RESID 55 (T): C 172.822 172.822 176.714 -3.892 RESID 55 (T): CA 65.030 65.030 63.462 1.567 RESID 55 (T): CB 68.882 68.882 69.374 -0.492 RESID 55 (T): H 7.722 7.722 7.674 0.048 RESID 56 (V): N 121.165 121.165 120.666 0.499 RESID 56 (V): HA 3.772 3.772 3.759 0.013 RESID 56 (V): C 174.904 174.904 176.771 -1.867 RESID 56 (V): CA 64.971 64.971 66.393 -1.422 RESID 56 (V): CB 31.989 31.989 30.480 1.508 RESID 56 (V): H 7.597 7.597 7.714 -0.117 RESID 57 (Y): N 122.177 122.177 117.874 4.303 RESID 57 (Y): HA 4.227 4.227 4.301 -0.074 RESID 57 (Y): C 174.969 174.969 177.174 -2.205 RESID 57 (Y): CA 60.755 60.755 59.527 1.228 RESID 57 (Y): CB 38.453 38.453 36.723 1.730 RESID 57 (Y): H 7.964 7.964 8.098 -0.134 RESID 58 (V): N 119.069 119.069 119.412 -0.343 RESID 58 (V): HA 3.529 3.529 3.304 0.225 RESID 58 (V): C 174.250 174.250 177.388 -3.138 RESID 58 (V): CA 66.223 66.223 64.509 1.714 RESID 58 (V): CB 31.803 31.803 30.846 0.957 RESID 58 (V): H 8.018 8.018 7.242 0.776 RESID 59 (Y): N 120.360 120.360 120.875 -0.515 RESID 59 (Y): HA 4.115 4.115 3.980 0.135 RESID 59 (Y): C 173.899 173.899 177.602 -3.703 RESID 59 (Y): CA 60.929 60.929 61.266 -0.337 RESID 59 (Y): CB 38.602 38.602 37.893 0.709 RESID 59 (Y): H 8.142 8.142 7.900 0.242 RESID 60 (S): N 113.480 113.480 113.320 0.160 RESID 60 (S): HA 3.979 3.979 3.974 0.005 RESID 60 (S): C 172.887 172.887 176.884 -3.997 RESID 60 (S): CA 60.987 60.987 61.176 -0.189 RESID 60 (S): CB 63.267 63.267 63.021 0.246 RESID 60 (S): H 8.057 8.057 7.769 0.288 RESID 61 (R): N 120.962 120.962 122.783 -1.821 RESID 61 (R): HA 4.103 4.103 4.031 0.072 RESID 61 (R): C 175.399 175.399 178.641 -3.242 RESID 61 (R): CA 57.427 57.427 59.338 -1.911 RESID 61 (R): CB 30.008 30.008 30.223 -0.215 RESID 61 (R): H 7.606 7.606 7.279 0.327 RESID 62 (V): N 117.852 117.852 116.680 1.172 RESID 62 (V): HA 3.805 3.805 3.769 0.036 RESID 62 (V): C 174.155 174.155 177.166 -3.011 RESID 62 (V): CA 64.458 64.458 65.517 -1.059 RESID 62 (V): CB 31.969 31.969 30.959 1.010 RESID 62 (V): H 7.848 7.848 8.051 -0.203 RESID 63 (K): N 119.254 119.254 120.335 -1.081 RESID 63 (K): HA 4.051 4.051 3.948 0.103 RESID 63 (K): C 173.615 173.615 178.440 -4.825 RESID 63 (K): CA 56.727 56.727 58.469 -1.742 RESID 63 (K): CB 32.105 32.105 32.456 -0.351 RESID 63 (K): H 7.759 7.759 7.459 0.300 RESID 64 (N): N 117.696 117.696 116.489 1.207 RESID 64 (N): HA 4.642 4.642 4.430 0.212 RESID 64 (N): C 171.750 171.750 175.744 -3.994 RESID 64 (N): CA 53.313 53.313 54.925 -1.612 RESID 64 (N): CB 39.260 39.260 39.196 0.064 RESID 64 (N): H 7.615 7.615 8.049 -0.434 N HA C CA CB H RESID 10 (G): 1.718 ----- -1.594 1.436 ----- 0.288 RESID 11 (T): -3.181 -0.140 -2.527 0.250 0.690 -0.151 RESID 12 (L): -2.454 -0.404 -2.190 2.201 0.512 -0.582 RESID 13 (I): -1.289 -0.225 -3.946 -0.719 0.347 0.137 RESID 14 (V): -0.760 -0.099 -3.940 -0.909 0.825 -0.649 RESID 15 (N): 2.972 -0.103 -3.905 -0.901 0.666 -0.511 RESID 16 (S): 0.049 -0.245 ----- 0.610 0.423 0.579 RESID 17 (V): -0.978 -0.159 -2.860 0.810 -0.489 -0.304 RESID 18 (L): -1.017 -0.237 -2.591 0.089 -0.587 0.429 RESID 19 (L): -2.099 -0.005 -3.765 0.302 1.020 0.162 RESID 20 (F): -1.175 0.056 -3.410 -0.477 -0.257 -0.565 RESID 21 (L): -1.235 -0.305 -3.582 -0.022 0.920 0.743 RESID 22 (A): -0.290 -0.311 -4.504 1.019 -0.500 0.754 RESID 23 (F): -1.940 -0.233 -3.135 -0.744 -0.780 -0.134 RESID 24 (V): -0.560 -0.405 -3.252 0.440 0.154 -0.292 RESID 25 (V): 1.707 -0.253 -3.538 2.066 0.989 0.800 RESID 26 (F): 0.001 -0.233 -2.654 -0.230 0.410 1.250 RESID 27 (L): 3.402 -0.339 -3.823 0.505 0.115 0.258 RESID 28 (L): -0.436 -0.068 -3.239 0.218 0.316 -0.070 RESID 29 (V): 1.108 -0.356 -2.973 1.387 -0.695 1.047 RESID 30 (T): 0.555 -0.474 ----- 1.628 -1.311 -0.139 RESID 31 (L): -0.543 -0.100 -1.393 0.505 -0.032 0.192 RESID 32 (A): 3.513 -0.084 -4.552 1.077 -0.334 0.903 RESID 33 (I): -0.214 -0.102 -3.070 0.722 0.299 0.729 RESID 34 (L): -1.029 -0.101 -1.778 0.595 1.005 0.412 RESID 35 (T): 1.230 -0.205 -2.694 1.024 -0.266 0.049 RESID 36 (A): 1.185 -0.182 -3.061 0.797 -0.145 0.448 RESID 37 (L): -1.106 -0.124 -2.577 0.707 1.480 0.830 RESID 38 (R): -0.517 0.071 -3.150 -1.355 -0.420 0.623 RESID 39 (L): 2.603 0.340 -2.715 -1.314 0.354 0.683 RESID 40 (A): 1.651 -0.108 -2.695 0.164 0.281 0.835 RESID 41 (A): -0.934 -0.161 -3.371 -0.256 -0.252 0.039 RESID 42 (Y): -0.390 0.077 -2.966 0.105 1.481 -0.206 RESID 43 (A): 1.689 -0.116 -3.006 -0.184 0.551 0.595 RESID 44 (A): 0.670 -0.184 -3.008 0.169 -0.282 0.337 RESID 45 (N): -2.419 -0.189 ----- -0.244 -1.634 -0.309 RESID 46 (I): 1.838 -0.341 -2.408 0.343 -0.074 0.153 RESID 47 (V): 3.243 -0.376 -1.888 2.257 -1.564 0.104 RESID 48 (N): -0.966 -0.183 ----- 0.294 2.366 -0.561 RESID 49 (V): -0.514 -0.090 -1.304 1.264 -0.152 -0.401 RESID 50 (S): -3.437 0.330 -1.028 1.158 -0.327 -0.059 RESID 51 (L): 4.851 -0.448 -0.917 0.734 -0.220 0.411 RESID 52 (V): 1.343 -0.355 -4.674 -0.049 0.403 -0.815 RESID 53 (K): -0.463 0.171 ----- -3.428 1.812 -0.423 RESID 54 (P): ----- -0.115 ----- 0.074 1.221 ----- RESID 55 (T): 0.329 -0.841 -3.892 1.567 -0.492 0.048 RESID 56 (V): 0.499 0.013 -1.867 -1.422 1.508 -0.117 RESID 57 (Y): 4.303 -0.074 -2.205 1.228 1.730 -0.134 RESID 58 (V): -0.343 0.225 -3.138 1.714 0.957 0.776 RESID 59 (Y): -0.515 0.135 -3.703 -0.337 0.709 0.242 RESID 60 (S): 0.160 0.005 -3.997 -0.189 0.246 0.288 RESID 61 (R): -1.821 0.072 -3.242 -1.911 -0.215 0.327 RESID 62 (V): 1.172 0.036 -3.011 -1.059 1.010 -0.203 RESID 63 (K): -1.081 0.103 -4.825 -1.742 -0.351 0.300 RESID 64 (N): 1.207 0.212 -3.994 -1.612 0.064 -0.434 DATA CS_STAT_INFO N RMS: 1.817 ppm Count: 55 Average Difference: -0.129 +/- 1.830 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 57 Average Difference: 0.126 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 3.135 ppm Count: 50 Average Difference: 2.998 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 56 Average Difference: -0.190 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 0.855 ppm Count: 55 Average Difference: -0.260 +/- 0.822 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 55 Average Difference: -0.141 +/- 0.506 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 115.613 -1.921 RESID 9 (T): HA 4.213 4.213 4.580 -0.367 RESID 9 (T): C 172.757 172.757 175.150 -2.393 RESID 9 (T): CA 62.810 62.810 62.250 0.560 RESID 9 (T): CB 69.878 69.878 69.037 0.841 RESID 9 (T): H 7.930 7.930 8.548 -0.618 RESID 10 (G): N 110.842 110.842 109.423 1.419 RESID 10 (G): C 171.923 171.923 173.725 -1.802 RESID 10 (G): CA 46.099 46.099 44.597 1.502 RESID 10 (G): H 8.266 8.266 7.924 0.342 RESID 11 (T): N 113.754 113.754 118.451 -4.697 RESID 11 (T): HA 4.220 4.220 4.349 -0.129 RESID 11 (T): C 171.906 171.906 174.496 -2.590 RESID 11 (T): CA 62.721 62.721 62.603 0.118 RESID 11 (T): CB 69.549 69.549 68.776 0.773 RESID 11 (T): H 7.753 7.753 7.975 -0.222 RESID 12 (L): N 123.669 123.669 124.659 -0.990 RESID 12 (L): HA 4.240 4.240 4.680 -0.440 RESID 12 (L): C 175.221 175.221 176.719 -1.498 RESID 12 (L): CA 56.799 56.799 56.007 0.792 RESID 12 (L): CB 42.536 42.536 42.096 0.440 RESID 12 (L): H 7.980 7.980 7.923 0.057 RESID 13 (I): N 120.086 120.086 121.036 -0.950 RESID 13 (I): HA 3.913 3.913 4.071 -0.158 RESID 13 (I): C 173.425 173.425 177.309 -3.884 RESID 13 (I): CA 62.889 62.889 62.101 0.788 RESID 13 (I): CB 38.249 38.249 37.825 0.424 RESID 13 (I): H 7.861 7.861 7.525 0.336 RESID 14 (V): N 119.785 119.785 119.957 -0.172 RESID 14 (V): HA 3.790 3.790 3.814 -0.024 RESID 14 (V): C 173.429 173.429 176.989 -3.560 RESID 14 (V): CA 64.409 64.409 65.941 -1.532 RESID 14 (V): CB 32.007 32.007 31.831 0.176 RESID 14 (V): H 7.549 7.549 8.083 -0.534 RESID 15 (N): N 119.567 119.567 117.083 2.484 RESID 15 (N): HA 4.549 4.549 4.643 -0.094 RESID 15 (N): C 173.619 173.619 177.187 -3.568 RESID 15 (N): CA 54.805 54.805 56.045 -1.240 RESID 15 (N): CB 38.824 38.824 38.186 0.638 RESID 15 (N): H 8.010 8.010 8.376 -0.366 RESID 16 (S): N 116.730 116.730 115.869 0.861 RESID 16 (S): HA 4.177 4.177 4.441 -0.264 RESID 16 (S): CA 61.705 61.705 60.730 0.975 RESID 16 (S): CB 63.752 63.752 63.284 0.468 RESID 16 (S): H 8.039 8.039 7.488 0.551 RESID 17 (V): N 122.062 122.062 122.769 -0.707 RESID 17 (V): HA 3.677 3.677 3.944 -0.267 RESID 17 (V): C 174.474 174.474 177.329 -2.855 RESID 17 (V): CA 66.671 66.671 65.198 1.473 RESID 17 (V): CB 31.531 31.531 31.477 0.053 RESID 17 (V): H 7.896 7.896 8.066 -0.170 RESID 18 (L): N 119.103 119.103 120.189 -1.086 RESID 18 (L): HA 3.998 3.998 4.263 -0.265 RESID 18 (L): C 175.511 175.511 178.813 -3.302 RESID 18 (L): CA 58.107 58.107 57.691 0.416 RESID 18 (L): CB 41.593 41.593 40.923 0.670 RESID 18 (L): H 7.857 7.857 7.460 0.397 RESID 19 (L): N 118.291 118.291 120.998 -2.707 RESID 19 (L): HA 4.152 4.152 4.153 -0.001 RESID 19 (L): C 175.156 175.156 178.762 -3.606 RESID 19 (L): CA 58.011 58.011 58.085 -0.074 RESID 19 (L): CB 42.027 42.027 41.910 0.117 RESID 19 (L): H 7.745 7.745 7.590 0.155 RESID 20 (F): N 118.415 118.415 119.083 -0.668 RESID 20 (F): HA 4.188 4.188 4.131 0.057 RESID 20 (F): C 174.260 174.260 177.365 -3.105 RESID 20 (F): CA 61.626 61.626 62.020 -0.394 RESID 20 (F): CB 38.643 38.643 38.928 -0.285 RESID 20 (F): H 8.002 8.002 8.474 -0.472 RESID 21 (L): N 118.571 118.571 119.810 -1.239 RESID 21 (L): HA 3.797 3.797 4.099 -0.302 RESID 21 (L): C 175.324 175.324 178.936 -3.612 RESID 21 (L): CA 58.128 58.128 58.188 -0.061 RESID 21 (L): CB 41.957 41.957 41.044 0.913 RESID 21 (L): H 8.456 8.456 7.709 0.747 RESID 22 (A): N 120.775 120.775 121.079 -0.304 RESID 22 (A): HA 3.779 3.779 4.090 -0.311 RESID 22 (A): C 175.697 175.697 180.201 -4.504 RESID 22 (A): CA 55.721 55.721 54.723 0.998 RESID 22 (A): CB 17.788 17.788 18.285 -0.497 RESID 22 (A): H 8.353 8.353 7.629 0.724 RESID 23 (F): N 117.860 117.860 119.690 -1.830 RESID 23 (F): HA 4.108 4.108 4.346 -0.238 RESID 23 (F): C 173.859 173.859 176.997 -3.138 RESID 23 (F): CA 61.271 61.271 62.014 -0.743 RESID 23 (F): CB 38.853 38.853 39.656 -0.803 RESID 23 (F): H 8.121 8.121 8.226 -0.105 RESID 24 (V): N 119.181 119.181 119.810 -0.629 RESID 24 (V): HA 3.134 3.134 3.527 -0.393 RESID 24 (V): C 174.684 174.684 177.861 -3.177 RESID 24 (V): CA 67.419 67.419 67.502 -0.083 RESID 24 (V): CB 31.106 31.106 31.170 -0.064 RESID 24 (V): H 8.124 8.124 8.426 -0.302 RESID 25 (V): N 119.215 119.215 117.461 1.754 RESID 25 (V): HA 3.324 3.324 3.572 -0.248 RESID 25 (V): C 174.244 174.244 177.743 -3.499 RESID 25 (V): CA 67.740 67.740 65.705 2.035 RESID 25 (V): CB 31.270 31.270 30.341 0.929 RESID 25 (V): H 8.250 8.250 7.444 0.806 RESID 26 (F): N 119.875 119.875 119.888 -0.013 RESID 26 (F): HA 3.900 3.900 4.122 -0.222 RESID 26 (F): C 175.371 175.371 178.014 -2.643 RESID 26 (F): CA 61.651 61.651 61.979 -0.328 RESID 26 (F): CB 38.760 38.760 38.337 0.423 RESID 26 (F): H 8.413 8.413 7.152 1.261 RESID 27 (L): N 122.548 122.548 119.248 3.300 RESID 27 (L): HA 3.533 3.533 3.872 -0.339 RESID 27 (L): C 175.256 175.256 179.016 -3.760 RESID 27 (L): CA 58.211 58.211 57.803 0.408 RESID 27 (L): CB 41.564 41.564 41.450 0.114 RESID 27 (L): H 8.453 8.453 8.182 0.271 RESID 28 (L): N 119.385 119.385 119.282 0.103 RESID 28 (L): HA 3.799 3.799 3.874 -0.075 RESID 28 (L): C 175.881 175.881 179.191 -3.310 RESID 28 (L): CA 58.492 58.492 58.085 0.407 RESID 28 (L): CB 41.760 41.760 41.382 0.378 RESID 28 (L): H 8.248 8.248 8.459 -0.211 RESID 29 (V): N 118.515 118.515 113.527 4.988 RESID 29 (V): HA 3.319 3.319 3.766 -0.447 RESID 29 (V): C 174.734 174.734 177.897 -3.163 RESID 29 (V): CA 67.192 67.192 65.900 1.292 RESID 29 (V): CB 31.175 31.175 31.520 -0.345 RESID 29 (V): H 8.446 8.446 7.382 1.064 RESID 30 (T): N 117.313 117.313 117.435 -0.122 RESID 30 (T): HA 3.432 3.432 3.887 -0.455 RESID 30 (T): CA 68.606 68.606 66.952 1.654 RESID 30 (T): CB 67.147 67.147 68.453 -1.306 RESID 30 (T): H 7.923 7.923 8.189 -0.266 RESID 31 (L): N 120.629 120.629 120.999 -0.370 RESID 31 (L): HA 3.858 3.858 3.975 -0.117 RESID 31 (L): C 177.164 177.164 178.509 -1.345 RESID 31 (L): CA 58.145 58.145 57.599 0.546 RESID 31 (L): CB 41.615 41.615 41.701 -0.086 RESID 31 (L): H 8.382 8.382 8.302 0.080 RESID 32 (A): N 125.216 125.216 121.733 3.483 RESID 32 (A): HA 3.836 3.836 3.915 -0.079 RESID 32 (A): C 175.968 175.968 180.519 -4.551 RESID 32 (A): CA 55.918 55.918 54.838 1.080 RESID 32 (A): CB 17.802 17.802 18.142 -0.340 RESID 32 (A): H 8.517 8.517 7.676 0.841 RESID 33 (I): N 118.722 118.722 119.089 -0.367 RESID 33 (I): HA 3.481 3.481 3.593 -0.112 RESID 33 (I): C 175.004 175.004 178.147 -3.143 RESID 33 (I): CA 65.554 65.554 64.980 0.574 RESID 33 (I): CB 37.657 37.657 37.218 0.439 RESID 33 (I): H 8.288 8.288 7.622 0.666 RESID 34 (L): N 118.987 118.987 120.135 -1.148 RESID 34 (L): HA 3.893 3.893 3.999 -0.106 RESID 34 (L): C 176.439 176.439 178.921 -2.482 RESID 34 (L): CA 58.436 58.436 58.075 0.361 RESID 34 (L): CB 42.152 42.152 40.389 1.763 RESID 34 (L): H 8.493 8.493 8.155 0.338 RESID 35 (T): N 116.630 116.630 114.853 1.777 RESID 35 (T): HA 3.652 3.652 3.962 -0.310 RESID 35 (T): C 173.366 173.366 176.144 -2.778 RESID 35 (T): CA 68.153 68.153 66.100 2.053 RESID 35 (T): CB 68.162 68.162 68.055 0.107 RESID 35 (T): H 8.215 8.215 8.182 0.033 RESID 36 (A): N 124.667 124.667 123.194 1.473 RESID 36 (A): HA 3.864 3.864 3.946 -0.082 RESID 36 (A): C 176.510 176.510 179.299 -2.789 RESID 36 (A): CA 55.758 55.758 55.033 0.725 RESID 36 (A): CB 18.054 18.054 18.179 -0.125 RESID 36 (A): H 8.358 8.358 7.977 0.381 RESID 37 (L): N 116.565 116.565 117.710 -1.145 RESID 37 (L): HA 3.973 3.973 4.104 -0.131 RESID 37 (L): C 176.538 176.538 179.094 -2.556 RESID 37 (L): CA 57.853 57.853 57.121 0.732 RESID 37 (L): CB 42.018 42.018 40.527 1.491 RESID 37 (L): H 8.360 8.360 7.567 0.793 RESID 38 (R): N 119.392 119.392 119.933 -0.541 RESID 38 (R): HA 4.104 4.104 4.064 0.040 RESID 38 (R): C 176.208 176.208 179.379 -3.171 RESID 38 (R): CA 58.100 58.100 59.397 -1.297 RESID 38 (R): CB 29.502 29.502 29.929 -0.427 RESID 38 (R): H 8.082 8.082 7.462 0.620 RESID 39 (L): N 120.438 120.438 117.694 2.744 RESID 39 (L): HA 4.243 4.243 3.922 0.321 RESID 39 (L): C 175.702 175.702 178.574 -2.872 RESID 39 (L): CA 56.979 56.979 57.461 -0.482 RESID 39 (L): CB 41.893 41.893 41.187 0.706 RESID 39 (L): H 8.446 8.446 7.772 0.674 RESID 40 (A): N 122.512 122.512 120.972 1.540 RESID 40 (A): HA 3.975 3.975 4.107 -0.132 RESID 40 (A): C 175.838 175.838 179.159 -3.321 RESID 40 (A): CA 54.710 54.710 54.520 0.190 RESID 40 (A): CB 18.319 18.319 17.954 0.364 RESID 40 (A): H 8.321 8.321 7.560 0.761 RESID 41 (A): N 119.754 119.754 121.729 -1.975 RESID 41 (A): HA 4.024 4.024 4.168 -0.144 RESID 41 (A): C 176.517 176.517 179.611 -3.094 RESID 41 (A): CA 54.486 54.486 54.700 -0.214 RESID 41 (A): CB 18.468 18.468 18.639 -0.171 RESID 41 (A): H 8.038 8.038 8.119 -0.081 RESID 42 (Y): N 118.272 118.272 118.381 -0.109 RESID 42 (Y): HA 4.326 4.326 4.268 0.058 RESID 42 (Y): C 174.633 174.633 177.636 -3.003 RESID 42 (Y): CA 60.098 60.098 59.906 0.192 RESID 42 (Y): CB 38.936 38.936 37.481 1.455 RESID 42 (Y): H 7.814 7.814 7.992 -0.178 RESID 43 (A): N 122.908 122.908 121.304 1.604 RESID 43 (A): HA 4.111 4.111 4.146 -0.035 RESID 43 (A): C 175.241 175.241 177.874 -2.633 RESID 43 (A): CA 53.842 53.842 53.935 -0.094 RESID 43 (A): CB 18.427 18.427 17.856 0.571 RESID 43 (A): H 8.172 8.172 7.476 0.696 RESID 44 (A): N 119.906 119.906 119.288 0.618 RESID 44 (A): HA 4.051 4.051 4.243 -0.192 RESID 44 (A): C 175.092 175.092 178.281 -3.189 RESID 44 (A): CA 53.611 53.611 53.550 0.061 RESID 44 (A): CB 18.689 18.689 19.081 -0.392 RESID 44 (A): H 7.953 7.953 7.705 0.248 RESID 45 (N): N 114.984 114.984 117.438 -2.454 RESID 45 (N): HA 4.541 4.541 4.782 -0.241 RESID 45 (N): CA 54.506 54.506 54.600 -0.094 RESID 45 (N): CB 38.602 38.602 39.960 -1.358 RESID 45 (N): H 7.847 7.847 8.202 -0.355 RESID 46 (I): N 119.155 119.155 117.349 1.806 RESID 46 (I): HA 4.033 4.033 4.360 -0.327 RESID 46 (I): C 173.344 173.344 175.614 -2.270 RESID 46 (I): CA 62.357 62.357 62.005 0.352 RESID 46 (I): CB 38.657 38.657 38.679 -0.022 RESID 46 (I): H 7.790 7.790 7.650 0.140 RESID 47 (V): N 117.526 117.526 115.201 2.325 RESID 47 (V): HA 4.133 4.133 4.495 -0.362 RESID 47 (V): C 172.672 172.672 174.667 -1.995 RESID 47 (V): CA 62.149 62.149 60.083 2.066 RESID 47 (V): CB 32.807 32.807 34.175 -1.368 RESID 47 (V): H 7.582 7.582 7.497 0.085 RESID 48 (N): N 120.091 120.091 121.198 -1.107 RESID 48 (N): HA 4.658 4.658 4.903 -0.245 RESID 48 (N): CA 53.478 53.478 53.632 -0.154 RESID 48 (N): CB 38.573 38.573 36.559 2.014 RESID 48 (N): H 8.053 8.053 8.652 -0.599 RESID 49 (V): N 118.854 118.854 118.876 -0.022 RESID 49 (V): HA 4.133 4.133 4.261 -0.128 RESID 49 (V): C 172.595 172.595 173.770 -1.175 RESID 49 (V): CA 62.049 62.049 60.263 1.786 RESID 49 (V): CB 33.271 33.271 33.337 -0.066 RESID 49 (V): H 7.685 7.685 7.800 -0.115 RESID 50 (S): N 118.689 118.689 121.126 -2.437 RESID 50 (S): HA 4.466 4.466 4.240 0.226 RESID 50 (S): C 171.430 171.430 172.469 -1.039 RESID 50 (S): CA 58.128 58.128 57.318 0.810 RESID 50 (S): CB 63.916 63.916 64.154 -0.238 RESID 50 (S): H 8.075 8.075 8.170 -0.095 RESID 51 (L): N 123.536 123.536 122.597 0.939 RESID 51 (L): HA 4.305 4.305 4.765 -0.460 RESID 51 (L): C 174.110 174.110 174.966 -0.856 RESID 51 (L): CA 55.145 55.145 54.514 0.631 RESID 51 (L): CB 42.674 42.674 44.668 -1.994 RESID 51 (L): H 7.991 7.991 7.884 0.107 RESID 52 (V): N 119.649 119.649 119.032 0.617 RESID 52 (V): HA 3.992 3.992 4.317 -0.325 RESID 52 (V): C 172.476 172.476 176.459 -3.983 RESID 52 (V): CA 62.772 62.772 62.709 0.063 RESID 52 (V): CB 33.066 33.066 32.830 0.236 RESID 52 (V): H 7.536 7.536 8.263 -0.727 RESID 53 (K): N 122.004 122.004 121.287 0.717 RESID 53 (K): HA 4.354 4.354 4.236 0.118 RESID 53 (K): CA 56.567 56.567 59.522 -2.955 RESID 53 (K): CB 31.689 31.689 30.187 1.502 RESID 53 (K): H 8.038 8.038 8.250 -0.212 RESID 54 (P): HA 4.353 4.353 4.476 -0.123 RESID 54 (P): CA 65.103 65.103 64.931 0.172 RESID 54 (P): CB 32.193 32.193 30.927 1.266 RESID 55 (T): N 111.485 111.485 109.719 1.766 RESID 55 (T): HA 3.910 3.910 4.719 -0.809 RESID 55 (T): C 172.822 172.822 176.462 -3.640 RESID 55 (T): CA 65.030 65.030 63.241 1.789 RESID 55 (T): CB 68.882 68.882 68.966 -0.084 RESID 55 (T): H 7.722 7.722 7.328 0.394 RESID 56 (V): N 121.165 121.165 120.656 0.509 RESID 56 (V): HA 3.772 3.772 3.656 0.116 RESID 56 (V): C 174.904 174.904 176.904 -2.000 RESID 56 (V): CA 64.971 64.971 65.907 -0.936 RESID 56 (V): CB 31.989 31.989 31.206 0.783 RESID 56 (V): H 7.597 7.597 7.646 -0.049 RESID 57 (Y): N 122.177 122.177 117.752 4.425 RESID 57 (Y): HA 4.227 4.227 4.232 -0.005 RESID 57 (Y): C 174.969 174.969 177.227 -2.258 RESID 57 (Y): CA 60.755 60.755 59.415 1.340 RESID 57 (Y): CB 38.453 38.453 37.055 1.398 RESID 57 (Y): H 7.964 7.964 7.780 0.184 RESID 58 (V): N 119.069 119.069 118.841 0.228 RESID 58 (V): HA 3.529 3.529 3.335 0.194 RESID 58 (V): C 174.250 174.250 176.790 -2.540 RESID 58 (V): CA 66.223 66.223 64.214 2.009 RESID 58 (V): CB 31.803 31.803 31.505 0.298 RESID 58 (V): H 8.018 8.018 7.265 0.753 RESID 59 (Y): N 120.360 120.360 120.702 -0.342 RESID 59 (Y): HA 4.115 4.115 3.987 0.128 RESID 59 (Y): C 173.899 173.899 177.345 -3.446 RESID 59 (Y): CA 60.929 60.929 61.032 -0.103 RESID 59 (Y): CB 38.602 38.602 37.923 0.679 RESID 59 (Y): H 8.142 8.142 7.901 0.241 RESID 60 (S): N 113.480 113.480 113.246 0.234 RESID 60 (S): HA 3.979 3.979 3.979 -0.000 RESID 60 (S): C 172.887 172.887 176.795 -3.908 RESID 60 (S): CA 60.987 60.987 61.251 -0.264 RESID 60 (S): CB 63.267 63.267 63.168 0.099 RESID 60 (S): H 8.057 8.057 7.698 0.359 RESID 61 (R): N 120.962 120.962 122.968 -2.006 RESID 61 (R): HA 4.103 4.103 4.147 -0.044 RESID 61 (R): C 175.399 175.399 178.663 -3.264 RESID 61 (R): CA 57.427 57.427 58.892 -1.465 RESID 61 (R): CB 30.008 30.008 29.786 0.222 RESID 61 (R): H 7.606 7.606 7.305 0.301 RESID 62 (V): N 117.852 117.852 116.780 1.072 RESID 62 (V): HA 3.805 3.805 3.745 0.060 RESID 62 (V): C 174.155 174.155 177.361 -3.206 RESID 62 (V): CA 64.458 64.458 65.493 -1.035 RESID 62 (V): CB 31.969 31.969 30.787 1.183 RESID 62 (V): H 7.848 7.848 7.973 -0.125 RESID 63 (K): N 119.254 119.254 120.495 -1.241 RESID 63 (K): HA 4.051 4.051 3.979 0.072 RESID 63 (K): C 173.615 173.615 178.343 -4.728 RESID 63 (K): CA 56.727 56.727 58.345 -1.618 RESID 63 (K): CB 32.105 32.105 32.638 -0.533 RESID 63 (K): H 7.759 7.759 7.438 0.321 RESID 64 (N): N 117.696 117.696 116.194 1.502 RESID 64 (N): HA 4.642 4.642 4.456 0.186 RESID 64 (N): C 171.750 171.750 175.623 -3.873 RESID 64 (N): CA 53.313 53.313 54.758 -1.445 RESID 64 (N): CB 39.260 39.260 38.871 0.389 RESID 64 (N): H 7.615 7.615 8.113 -0.498 N HA C CA CB H RESID 10 (G): 1.419 ----- -1.802 1.502 ----- 0.342 RESID 11 (T): -4.697 -0.129 -2.590 0.118 0.773 -0.222 RESID 12 (L): -0.990 -0.440 -1.498 0.792 0.440 0.057 RESID 13 (I): -0.950 -0.158 -3.884 0.788 0.424 0.336 RESID 14 (V): -0.172 -0.024 -3.560 -1.532 0.176 -0.534 RESID 15 (N): 2.484 -0.094 -3.568 -1.240 0.638 -0.366 RESID 16 (S): 0.861 -0.264 ----- 0.975 0.468 0.551 RESID 17 (V): -0.707 -0.267 -2.855 1.473 0.053 -0.170 RESID 18 (L): -1.086 -0.265 -3.302 0.416 0.670 0.397 RESID 19 (L): -2.707 -0.001 -3.606 -0.074 0.117 0.155 RESID 20 (F): -0.668 0.057 -3.105 -0.394 -0.285 -0.472 RESID 21 (L): -1.239 -0.302 -3.612 -0.061 0.913 0.747 RESID 22 (A): -0.304 -0.311 -4.504 0.998 -0.497 0.724 RESID 23 (F): -1.830 -0.238 -3.138 -0.743 -0.803 -0.105 RESID 24 (V): -0.629 -0.393 -3.177 -0.083 -0.064 -0.302 RESID 25 (V): 1.754 -0.248 -3.499 2.035 0.929 0.806 RESID 26 (F): -0.013 -0.222 -2.643 -0.328 0.423 1.261 RESID 27 (L): 3.300 -0.339 -3.760 0.408 0.114 0.271 RESID 28 (L): 0.103 -0.075 -3.310 0.407 0.378 -0.211 RESID 29 (V): 4.988 -0.447 -3.163 1.292 -0.345 1.064 RESID 30 (T): -0.122 -0.455 ----- 1.654 -1.306 -0.266 RESID 31 (L): -0.370 -0.117 -1.345 0.546 -0.086 0.080 RESID 32 (A): 3.483 -0.079 -4.551 1.080 -0.340 0.841 RESID 33 (I): -0.367 -0.112 -3.143 0.574 0.439 0.666 RESID 34 (L): -1.148 -0.106 -2.482 0.361 1.763 0.338 RESID 35 (T): 1.777 -0.310 -2.778 2.053 0.107 0.033 RESID 36 (A): 1.473 -0.082 -2.789 0.725 -0.125 0.381 RESID 37 (L): -1.145 -0.131 -2.556 0.732 1.491 0.793 RESID 38 (R): -0.541 0.040 -3.171 -1.297 -0.427 0.620 RESID 39 (L): 2.744 0.321 -2.872 -0.482 0.706 0.674 RESID 40 (A): 1.540 -0.132 -3.321 0.190 0.364 0.761 RESID 41 (A): -1.975 -0.144 -3.094 -0.214 -0.171 -0.081 RESID 42 (Y): -0.109 0.058 -3.003 0.192 1.455 -0.178 RESID 43 (A): 1.604 -0.035 -2.633 -0.094 0.571 0.696 RESID 44 (A): 0.618 -0.192 -3.189 0.061 -0.392 0.248 RESID 45 (N): -2.454 -0.241 ----- -0.094 -1.358 -0.355 RESID 46 (I): 1.806 -0.327 -2.270 0.352 -0.022 0.140 RESID 47 (V): 2.325 -0.362 -1.995 2.066 -1.368 0.085 RESID 48 (N): -1.107 -0.245 ----- -0.154 2.014 -0.599 RESID 49 (V): -0.022 -0.128 -1.175 1.786 -0.066 -0.115 RESID 50 (S): -2.437 0.226 -1.039 0.810 -0.238 -0.095 RESID 51 (L): 0.939 -0.460 -0.856 0.631 -1.994 0.107 RESID 52 (V): 0.617 -0.325 -3.983 0.063 0.236 -0.727 RESID 53 (K): 0.717 0.118 ----- -2.955 1.502 -0.212 RESID 54 (P): ----- -0.123 ----- 0.172 1.266 ----- RESID 55 (T): 1.766 -0.809 -3.640 1.789 -0.084 0.394 RESID 56 (V): 0.509 0.116 -2.000 -0.936 0.783 -0.049 RESID 57 (Y): 4.425 -0.005 -2.258 1.340 1.398 0.184 RESID 58 (V): 0.228 0.194 -2.540 2.009 0.298 0.753 RESID 59 (Y): -0.342 0.128 -3.446 -0.103 0.679 0.241 RESID 60 (S): 0.234 -0.000 -3.908 -0.264 0.099 0.359 RESID 61 (R): -2.006 -0.044 -3.264 -1.465 0.222 0.301 RESID 62 (V): 1.072 0.060 -3.206 -1.035 1.183 -0.125 RESID 63 (K): -1.241 0.072 -4.728 -1.618 -0.533 0.321 RESID 64 (N): 1.502 0.186 -3.873 -1.445 0.389 -0.498 DATA CS_STAT_INFO N RMS: 1.827 ppm Count: 55 Average Difference: -0.200 +/- 1.832 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 57 Average Difference: 0.132 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 3.085 ppm Count: 50 Average Difference: 2.962 +/- 0.871 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 56 Average Difference: -0.256 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 0.826 ppm Count: 55 Average Difference: -0.251 +/- 0.794 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 55 Average Difference: -0.171 +/- 0.462 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 117.008 -3.316 RESID 9 (T): HA 4.213 4.213 4.497 -0.284 RESID 9 (T): C 172.757 172.757 174.836 -2.079 RESID 9 (T): CA 62.810 62.810 62.340 0.470 RESID 9 (T): CB 69.878 69.878 68.984 0.894 RESID 9 (T): H 7.930 7.930 8.623 -0.693 RESID 10 (G): N 110.842 110.842 111.841 -0.999 RESID 10 (G): C 171.923 171.923 174.102 -2.179 RESID 10 (G): CA 46.099 46.099 45.159 0.940 RESID 10 (G): H 8.266 8.266 8.754 -0.488 RESID 11 (T): N 113.754 113.754 120.082 -6.328 RESID 11 (T): HA 4.220 4.220 4.592 -0.372 RESID 11 (T): C 171.906 171.906 175.002 -3.096 RESID 11 (T): CA 62.721 62.721 62.413 0.308 RESID 11 (T): CB 69.549 69.549 68.825 0.724 RESID 11 (T): H 7.753 7.753 8.172 -0.419 RESID 12 (L): N 123.669 123.669 124.717 -1.048 RESID 12 (L): HA 4.240 4.240 4.851 -0.611 RESID 12 (L): C 175.221 175.221 177.397 -2.176 RESID 12 (L): CA 56.799 56.799 55.180 1.619 RESID 12 (L): CB 42.536 42.536 41.831 0.705 RESID 12 (L): H 7.980 7.980 8.415 -0.435 RESID 13 (I): N 120.086 120.086 120.592 -0.506 RESID 13 (I): HA 3.913 3.913 4.171 -0.258 RESID 13 (I): C 173.425 173.425 176.941 -3.516 RESID 13 (I): CA 62.889 62.889 63.053 -0.164 RESID 13 (I): CB 38.249 38.249 37.735 0.514 RESID 13 (I): H 7.861 7.861 7.811 0.050 RESID 14 (V): N 119.785 119.785 120.558 -0.773 RESID 14 (V): HA 3.790 3.790 3.863 -0.073 RESID 14 (V): C 173.429 173.429 177.869 -4.440 RESID 14 (V): CA 64.409 64.409 65.899 -1.490 RESID 14 (V): CB 32.007 32.007 31.147 0.860 RESID 14 (V): H 7.549 7.549 8.007 -0.458 RESID 15 (N): N 119.567 119.567 115.550 4.017 RESID 15 (N): HA 4.549 4.549 4.614 -0.065 RESID 15 (N): C 173.619 173.619 177.088 -3.469 RESID 15 (N): CA 54.805 54.805 55.238 -0.433 RESID 15 (N): CB 38.824 38.824 38.384 0.440 RESID 15 (N): H 8.010 8.010 8.407 -0.397 RESID 16 (S): N 116.730 116.730 116.652 0.078 RESID 16 (S): HA 4.177 4.177 4.398 -0.221 RESID 16 (S): CA 61.705 61.705 60.941 0.764 RESID 16 (S): CB 63.752 63.752 63.382 0.370 RESID 16 (S): H 8.039 8.039 7.468 0.571 RESID 17 (V): N 122.062 122.062 122.581 -0.519 RESID 17 (V): HA 3.677 3.677 3.884 -0.207 RESID 17 (V): C 174.474 174.474 177.159 -2.685 RESID 17 (V): CA 66.671 66.671 65.332 1.339 RESID 17 (V): CB 31.531 31.531 31.737 -0.206 RESID 17 (V): H 7.896 7.896 7.811 0.085 RESID 18 (L): N 119.103 119.103 120.166 -1.063 RESID 18 (L): HA 3.998 3.998 4.183 -0.185 RESID 18 (L): C 175.511 175.511 178.115 -2.604 RESID 18 (L): CA 58.107 58.107 57.627 0.480 RESID 18 (L): CB 41.593 41.593 42.138 -0.545 RESID 18 (L): H 7.857 7.857 7.422 0.435 RESID 19 (L): N 118.291 118.291 120.119 -1.828 RESID 19 (L): HA 4.152 4.152 4.122 0.030 RESID 19 (L): C 175.156 175.156 178.833 -3.677 RESID 19 (L): CA 58.011 58.011 57.347 0.664 RESID 19 (L): CB 42.027 42.027 41.040 0.987 RESID 19 (L): H 7.745 7.745 7.526 0.219 RESID 20 (F): N 118.415 118.415 119.714 -1.299 RESID 20 (F): HA 4.188 4.188 4.192 -0.004 RESID 20 (F): C 174.260 174.260 177.628 -3.368 RESID 20 (F): CA 61.626 61.626 62.287 -0.661 RESID 20 (F): CB 38.643 38.643 38.834 -0.191 RESID 20 (F): H 8.002 8.002 8.410 -0.408 RESID 21 (L): N 118.571 118.571 120.163 -1.592 RESID 21 (L): HA 3.797 3.797 4.101 -0.304 RESID 21 (L): C 175.324 175.324 178.407 -3.083 RESID 21 (L): CA 58.128 58.128 58.995 -0.867 RESID 21 (L): CB 41.957 41.957 41.900 0.057 RESID 21 (L): H 8.456 8.456 7.710 0.746 RESID 22 (A): N 120.775 120.775 121.051 -0.276 RESID 22 (A): HA 3.779 3.779 4.208 -0.429 RESID 22 (A): C 175.697 175.697 180.067 -4.370 RESID 22 (A): CA 55.721 55.721 54.779 0.942 RESID 22 (A): CB 17.788 17.788 18.233 -0.445 RESID 22 (A): H 8.353 8.353 7.580 0.773 RESID 23 (F): N 117.860 117.860 120.037 -2.177 RESID 23 (F): HA 4.108 4.108 4.283 -0.175 RESID 23 (F): C 173.859 173.859 176.962 -3.103 RESID 23 (F): CA 61.271 61.271 59.857 1.414 RESID 23 (F): CB 38.853 38.853 39.498 -0.645 RESID 23 (F): H 8.121 8.121 8.235 -0.114 RESID 24 (V): N 119.181 119.181 119.641 -0.460 RESID 24 (V): HA 3.134 3.134 3.384 -0.250 RESID 24 (V): C 174.684 174.684 178.001 -3.317 RESID 24 (V): CA 67.419 67.419 67.275 0.144 RESID 24 (V): CB 31.106 31.106 31.169 -0.063 RESID 24 (V): H 8.124 8.124 8.243 -0.119 RESID 25 (V): N 119.215 119.215 117.396 1.819 RESID 25 (V): HA 3.324 3.324 3.629 -0.305 RESID 25 (V): C 174.244 174.244 177.831 -3.587 RESID 25 (V): CA 67.740 67.740 65.161 2.579 RESID 25 (V): CB 31.270 31.270 30.294 0.976 RESID 25 (V): H 8.250 8.250 7.645 0.605 RESID 26 (F): N 119.875 119.875 119.486 0.389 RESID 26 (F): HA 3.900 3.900 4.145 -0.245 RESID 26 (F): C 175.371 175.371 177.888 -2.517 RESID 26 (F): CA 61.651 61.651 62.667 -1.016 RESID 26 (F): CB 38.760 38.760 38.988 -0.228 RESID 26 (F): H 8.413 8.413 7.327 1.086 RESID 27 (L): N 122.548 122.548 119.625 2.923 RESID 27 (L): HA 3.533 3.533 3.721 -0.188 RESID 27 (L): C 175.256 175.256 178.895 -3.639 RESID 27 (L): CA 58.211 58.211 57.807 0.404 RESID 27 (L): CB 41.564 41.564 41.225 0.339 RESID 27 (L): H 8.453 8.453 8.365 0.088 RESID 28 (L): N 119.385 119.385 119.492 -0.107 RESID 28 (L): HA 3.799 3.799 3.814 -0.015 RESID 28 (L): C 175.881 175.881 179.038 -3.157 RESID 28 (L): CA 58.492 58.492 58.184 0.307 RESID 28 (L): CB 41.760 41.760 41.352 0.408 RESID 28 (L): H 8.248 8.248 8.387 -0.139 RESID 29 (V): N 118.515 118.515 117.543 0.972 RESID 29 (V): HA 3.319 3.319 3.595 -0.276 RESID 29 (V): C 174.734 174.734 177.650 -2.916 RESID 29 (V): CA 67.192 67.192 66.079 1.113 RESID 29 (V): CB 31.175 31.175 31.683 -0.508 RESID 29 (V): H 8.446 8.446 7.222 1.224 RESID 30 (T): N 117.313 117.313 116.457 0.856 RESID 30 (T): HA 3.432 3.432 3.886 -0.454 RESID 30 (T): CA 68.606 68.606 66.712 1.894 RESID 30 (T): CB 67.147 67.147 68.364 -1.217 RESID 30 (T): H 7.923 7.923 8.235 -0.312 RESID 31 (L): N 120.629 120.629 121.238 -0.609 RESID 31 (L): HA 3.858 3.858 4.004 -0.146 RESID 31 (L): C 177.164 177.164 178.439 -1.275 RESID 31 (L): CA 58.145 58.145 57.694 0.452 RESID 31 (L): CB 41.615 41.615 40.960 0.655 RESID 31 (L): H 8.382 8.382 7.974 0.408 RESID 32 (A): N 125.216 125.216 121.895 3.321 RESID 32 (A): HA 3.836 3.836 3.902 -0.066 RESID 32 (A): C 175.968 175.968 180.708 -4.740 RESID 32 (A): CA 55.918 55.918 54.841 1.077 RESID 32 (A): CB 17.802 17.802 18.157 -0.355 RESID 32 (A): H 8.517 8.517 7.538 0.979 RESID 33 (I): N 118.722 118.722 118.974 -0.252 RESID 33 (I): HA 3.481 3.481 3.565 -0.084 RESID 33 (I): C 175.004 175.004 178.059 -3.055 RESID 33 (I): CA 65.554 65.554 64.866 0.688 RESID 33 (I): CB 37.657 37.657 37.322 0.335 RESID 33 (I): H 8.288 8.288 7.645 0.643 RESID 34 (L): N 118.987 118.987 120.038 -1.051 RESID 34 (L): HA 3.893 3.893 3.991 -0.098 RESID 34 (L): C 176.439 176.439 178.301 -1.862 RESID 34 (L): CA 58.436 58.436 58.017 0.420 RESID 34 (L): CB 42.152 42.152 41.084 1.068 RESID 34 (L): H 8.493 8.493 8.059 0.434 RESID 35 (T): N 116.630 116.630 115.262 1.368 RESID 35 (T): HA 3.652 3.652 3.900 -0.248 RESID 35 (T): C 173.366 173.366 176.208 -2.842 RESID 35 (T): CA 68.153 68.153 66.261 1.892 RESID 35 (T): CB 68.162 68.162 67.908 0.254 RESID 35 (T): H 8.215 8.215 8.161 0.054 RESID 36 (A): N 124.667 124.667 123.225 1.442 RESID 36 (A): HA 3.864 3.864 3.932 -0.068 RESID 36 (A): C 176.510 176.510 179.209 -2.699 RESID 36 (A): CA 55.758 55.758 55.059 0.699 RESID 36 (A): CB 18.054 18.054 18.171 -0.117 RESID 36 (A): H 8.358 8.358 7.993 0.365 RESID 37 (L): N 116.565 116.565 117.660 -1.095 RESID 37 (L): HA 3.973 3.973 4.123 -0.150 RESID 37 (L): C 176.538 176.538 179.037 -2.499 RESID 37 (L): CA 57.853 57.853 57.151 0.702 RESID 37 (L): CB 42.018 42.018 40.575 1.442 RESID 37 (L): H 8.360 8.360 7.538 0.822 RESID 38 (R): N 119.392 119.392 119.856 -0.464 RESID 38 (R): HA 4.104 4.104 4.060 0.044 RESID 38 (R): C 176.208 176.208 179.282 -3.074 RESID 38 (R): CA 58.100 58.100 58.844 -0.744 RESID 38 (R): CB 29.502 29.502 29.537 -0.035 RESID 38 (R): H 8.082 8.082 7.414 0.668 RESID 39 (L): N 120.438 120.438 118.091 2.347 RESID 39 (L): HA 4.243 4.243 3.936 0.307 RESID 39 (L): C 175.702 175.702 178.839 -3.137 RESID 39 (L): CA 56.979 56.979 58.375 -1.396 RESID 39 (L): CB 41.893 41.893 41.484 0.409 RESID 39 (L): H 8.446 8.446 7.800 0.646 RESID 40 (A): N 122.512 122.512 120.653 1.859 RESID 40 (A): HA 3.975 3.975 4.310 -0.335 RESID 40 (A): C 175.838 175.838 179.458 -3.620 RESID 40 (A): CA 54.710 54.710 54.475 0.235 RESID 40 (A): CB 18.319 18.319 18.011 0.308 RESID 40 (A): H 8.321 8.321 7.378 0.943 RESID 41 (A): N 119.754 119.754 121.700 -1.946 RESID 41 (A): HA 4.024 4.024 4.169 -0.145 RESID 41 (A): C 176.517 176.517 179.666 -3.149 RESID 41 (A): CA 54.486 54.486 54.710 -0.224 RESID 41 (A): CB 18.468 18.468 18.505 -0.037 RESID 41 (A): H 8.038 8.038 8.161 -0.123 RESID 42 (Y): N 118.272 118.272 118.740 -0.468 RESID 42 (Y): HA 4.326 4.326 4.400 -0.074 RESID 42 (Y): C 174.633 174.633 178.192 -3.559 RESID 42 (Y): CA 60.098 60.098 59.566 0.532 RESID 42 (Y): CB 38.936 38.936 37.461 1.475 RESID 42 (Y): H 7.814 7.814 7.838 -0.024 RESID 43 (A): N 122.908 122.908 121.767 1.141 RESID 43 (A): HA 4.111 4.111 4.161 -0.050 RESID 43 (A): C 175.241 175.241 178.407 -3.166 RESID 43 (A): CA 53.842 53.842 54.299 -0.457 RESID 43 (A): CB 18.427 18.427 17.617 0.810 RESID 43 (A): H 8.172 8.172 7.512 0.660 RESID 44 (A): N 119.906 119.906 119.414 0.492 RESID 44 (A): HA 4.051 4.051 4.220 -0.169 RESID 44 (A): C 175.092 175.092 178.176 -3.084 RESID 44 (A): CA 53.611 53.611 53.702 -0.091 RESID 44 (A): CB 18.689 18.689 18.998 -0.309 RESID 44 (A): H 7.953 7.953 7.724 0.229 RESID 45 (N): N 114.984 114.984 116.981 -1.997 RESID 45 (N): HA 4.541 4.541 4.759 -0.218 RESID 45 (N): CA 54.506 54.506 54.968 -0.462 RESID 45 (N): CB 38.602 38.602 39.586 -0.983 RESID 45 (N): H 7.847 7.847 8.388 -0.541 RESID 46 (I): N 119.155 119.155 116.317 2.838 RESID 46 (I): HA 4.033 4.033 4.302 -0.269 RESID 46 (I): C 173.344 173.344 175.474 -2.130 RESID 46 (I): CA 62.357 62.357 61.690 0.667 RESID 46 (I): CB 38.657 38.657 38.393 0.264 RESID 46 (I): H 7.790 7.790 7.612 0.178 RESID 47 (V): N 117.526 117.526 119.032 -1.506 RESID 47 (V): HA 4.133 4.133 4.356 -0.223 RESID 47 (V): C 172.672 172.672 174.796 -2.124 RESID 47 (V): CA 62.149 62.149 60.226 1.923 RESID 47 (V): CB 32.807 32.807 35.314 -2.507 RESID 47 (V): H 7.582 7.582 7.510 0.072 RESID 48 (N): N 120.091 120.091 121.707 -1.616 RESID 48 (N): HA 4.658 4.658 4.843 -0.185 RESID 48 (N): CA 53.478 53.478 53.611 -0.133 RESID 48 (N): CB 38.573 38.573 37.296 1.277 RESID 48 (N): H 8.053 8.053 8.521 -0.468 RESID 49 (V): N 118.854 118.854 119.507 -0.653 RESID 49 (V): HA 4.133 4.133 4.311 -0.178 RESID 49 (V): C 172.595 172.595 173.359 -0.764 RESID 49 (V): CA 62.049 62.049 60.251 1.798 RESID 49 (V): CB 33.271 33.271 33.798 -0.527 RESID 49 (V): H 7.685 7.685 8.088 -0.403 RESID 50 (S): N 118.689 118.689 121.021 -2.332 RESID 50 (S): HA 4.466 4.466 4.210 0.256 RESID 50 (S): C 171.430 171.430 172.466 -1.036 RESID 50 (S): CA 58.128 58.128 57.308 0.820 RESID 50 (S): CB 63.916 63.916 64.211 -0.295 RESID 50 (S): H 8.075 8.075 8.166 -0.091 RESID 51 (L): N 123.536 123.536 120.370 3.166 RESID 51 (L): HA 4.305 4.305 4.646 -0.341 RESID 51 (L): C 174.110 174.110 175.090 -0.980 RESID 51 (L): CA 55.145 55.145 54.126 1.019 RESID 51 (L): CB 42.674 42.674 44.834 -2.160 RESID 51 (L): H 7.991 7.991 8.101 -0.110 RESID 52 (V): N 119.649 119.649 119.460 0.189 RESID 52 (V): HA 3.992 3.992 4.353 -0.361 RESID 52 (V): C 172.476 172.476 176.934 -4.458 RESID 52 (V): CA 62.772 62.772 63.109 -0.337 RESID 52 (V): CB 33.066 33.066 32.431 0.635 RESID 52 (V): H 7.536 7.536 8.114 -0.578 RESID 53 (K): N 122.004 122.004 122.852 -0.848 RESID 53 (K): HA 4.354 4.354 4.210 0.144 RESID 53 (K): CA 56.567 56.567 59.897 -3.330 RESID 53 (K): CB 31.689 31.689 30.065 1.624 RESID 53 (K): H 8.038 8.038 8.492 -0.454 RESID 54 (P): HA 4.353 4.353 4.452 -0.099 RESID 54 (P): CA 65.103 65.103 64.886 0.217 RESID 54 (P): CB 32.193 32.193 30.961 1.232 RESID 55 (T): N 111.485 111.485 109.646 1.839 RESID 55 (T): HA 3.910 3.910 4.801 -0.891 RESID 55 (T): C 172.822 172.822 176.797 -3.975 RESID 55 (T): CA 65.030 65.030 63.113 1.917 RESID 55 (T): CB 68.882 68.882 69.426 -0.544 RESID 55 (T): H 7.722 7.722 7.530 0.192 RESID 56 (V): N 121.165 121.165 121.261 -0.096 RESID 56 (V): HA 3.772 3.772 3.718 0.054 RESID 56 (V): C 174.904 174.904 176.901 -1.997 RESID 56 (V): CA 64.971 64.971 66.169 -1.198 RESID 56 (V): CB 31.989 31.989 30.790 1.199 RESID 56 (V): H 7.597 7.597 7.763 -0.166 RESID 57 (Y): N 122.177 122.177 118.797 3.380 RESID 57 (Y): HA 4.227 4.227 4.232 -0.005 RESID 57 (Y): C 174.969 174.969 177.421 -2.452 RESID 57 (Y): CA 60.755 60.755 59.748 1.007 RESID 57 (Y): CB 38.453 38.453 36.725 1.728 RESID 57 (Y): H 7.964 7.964 8.012 -0.048 RESID 58 (V): N 119.069 119.069 119.516 -0.447 RESID 58 (V): HA 3.529 3.529 3.218 0.311 RESID 58 (V): C 174.250 174.250 177.102 -2.852 RESID 58 (V): CA 66.223 66.223 65.204 1.019 RESID 58 (V): CB 31.803 31.803 31.365 0.438 RESID 58 (V): H 8.018 8.018 7.286 0.732 RESID 59 (Y): N 120.360 120.360 120.592 -0.232 RESID 59 (Y): HA 4.115 4.115 3.952 0.163 RESID 59 (Y): C 173.899 173.899 177.672 -3.773 RESID 59 (Y): CA 60.929 60.929 60.787 0.142 RESID 59 (Y): CB 38.602 38.602 37.833 0.769 RESID 59 (Y): H 8.142 8.142 7.864 0.278 RESID 60 (S): N 113.480 113.480 113.187 0.293 RESID 60 (S): HA 3.979 3.979 3.991 -0.012 RESID 60 (S): C 172.887 172.887 176.779 -3.892 RESID 60 (S): CA 60.987 60.987 61.085 -0.098 RESID 60 (S): CB 63.267 63.267 62.817 0.450 RESID 60 (S): H 8.057 8.057 7.648 0.409 RESID 61 (R): N 120.962 120.962 121.806 -0.844 RESID 61 (R): HA 4.103 4.103 3.984 0.119 RESID 61 (R): C 175.399 175.399 178.681 -3.282 RESID 61 (R): CA 57.427 57.427 58.957 -1.530 RESID 61 (R): CB 30.008 30.008 29.881 0.127 RESID 61 (R): H 7.606 7.606 7.378 0.228 RESID 62 (V): N 117.852 117.852 115.917 1.935 RESID 62 (V): HA 3.805 3.805 3.694 0.111 RESID 62 (V): C 174.155 174.155 177.496 -3.341 RESID 62 (V): CA 64.458 64.458 65.889 -1.431 RESID 62 (V): CB 31.969 31.969 31.091 0.878 RESID 62 (V): H 7.848 7.848 7.941 -0.093 RESID 63 (K): N 119.254 119.254 120.248 -0.994 RESID 63 (K): HA 4.051 4.051 3.992 0.059 RESID 63 (K): C 173.615 173.615 178.386 -4.771 RESID 63 (K): CA 56.727 56.727 58.563 -1.836 RESID 63 (K): CB 32.105 32.105 32.553 -0.448 RESID 63 (K): H 7.759 7.759 7.477 0.282 RESID 64 (N): N 117.696 117.696 116.219 1.477 RESID 64 (N): HA 4.642 4.642 4.474 0.168 RESID 64 (N): C 171.750 171.750 175.760 -4.010 RESID 64 (N): CA 53.313 53.313 54.742 -1.429 RESID 64 (N): CB 39.260 39.260 39.285 -0.025 RESID 64 (N): H 7.615 7.615 7.947 -0.332 N HA C CA CB H RESID 10 (G): -0.999 ----- -2.179 0.940 ----- -0.488 RESID 11 (T): -6.328 -0.372 -3.096 0.308 0.724 -0.419 RESID 12 (L): -1.048 -0.611 -2.176 1.619 0.705 -0.435 RESID 13 (I): -0.506 -0.258 -3.516 -0.164 0.514 0.050 RESID 14 (V): -0.773 -0.073 -4.440 -1.490 0.860 -0.458 RESID 15 (N): 4.017 -0.065 -3.469 -0.433 0.440 -0.397 RESID 16 (S): 0.078 -0.221 ----- 0.764 0.370 0.571 RESID 17 (V): -0.519 -0.207 -2.685 1.339 -0.206 0.085 RESID 18 (L): -1.063 -0.185 -2.604 0.480 -0.545 0.435 RESID 19 (L): -1.828 0.030 -3.677 0.664 0.987 0.219 RESID 20 (F): -1.299 -0.004 -3.368 -0.661 -0.191 -0.408 RESID 21 (L): -1.592 -0.304 -3.083 -0.867 0.057 0.746 RESID 22 (A): -0.276 -0.429 -4.370 0.942 -0.445 0.773 RESID 23 (F): -2.177 -0.175 -3.103 1.414 -0.645 -0.114 RESID 24 (V): -0.460 -0.250 -3.317 0.144 -0.063 -0.119 RESID 25 (V): 1.819 -0.305 -3.587 2.579 0.976 0.605 RESID 26 (F): 0.389 -0.245 -2.517 -1.016 -0.228 1.086 RESID 27 (L): 2.923 -0.188 -3.639 0.404 0.339 0.088 RESID 28 (L): -0.107 -0.015 -3.157 0.307 0.408 -0.139 RESID 29 (V): 0.972 -0.276 -2.916 1.113 -0.508 1.224 RESID 30 (T): 0.856 -0.454 ----- 1.894 -1.217 -0.312 RESID 31 (L): -0.609 -0.146 -1.275 0.452 0.655 0.408 RESID 32 (A): 3.321 -0.066 -4.740 1.077 -0.355 0.979 RESID 33 (I): -0.252 -0.084 -3.055 0.688 0.335 0.643 RESID 34 (L): -1.051 -0.098 -1.862 0.420 1.068 0.434 RESID 35 (T): 1.368 -0.248 -2.842 1.892 0.254 0.054 RESID 36 (A): 1.442 -0.068 -2.699 0.699 -0.117 0.365 RESID 37 (L): -1.095 -0.150 -2.499 0.702 1.442 0.822 RESID 38 (R): -0.464 0.044 -3.074 -0.744 -0.035 0.668 RESID 39 (L): 2.347 0.307 -3.137 -1.396 0.409 0.646 RESID 40 (A): 1.859 -0.335 -3.620 0.235 0.308 0.943 RESID 41 (A): -1.946 -0.145 -3.149 -0.224 -0.037 -0.123 RESID 42 (Y): -0.468 -0.074 -3.559 0.532 1.475 -0.024 RESID 43 (A): 1.141 -0.050 -3.166 -0.457 0.810 0.660 RESID 44 (A): 0.492 -0.169 -3.084 -0.091 -0.309 0.229 RESID 45 (N): -1.997 -0.218 ----- -0.462 -0.983 -0.541 RESID 46 (I): 2.838 -0.269 -2.130 0.667 0.264 0.178 RESID 47 (V): -1.506 -0.223 -2.124 1.923 -2.507 0.072 RESID 48 (N): -1.616 -0.185 ----- -0.133 1.277 -0.468 RESID 49 (V): -0.653 -0.178 -0.764 1.798 -0.527 -0.403 RESID 50 (S): -2.332 0.256 -1.036 0.820 -0.295 -0.091 RESID 51 (L): 3.166 -0.341 -0.980 1.019 -2.160 -0.110 RESID 52 (V): 0.189 -0.361 -4.458 -0.337 0.635 -0.578 RESID 53 (K): -0.848 0.144 ----- -3.330 1.624 -0.454 RESID 54 (P): ----- -0.099 ----- 0.217 1.232 ----- RESID 55 (T): 1.839 -0.891 -3.975 1.917 -0.544 0.192 RESID 56 (V): -0.096 0.054 -1.997 -1.198 1.199 -0.166 RESID 57 (Y): 3.380 -0.005 -2.452 1.007 1.728 -0.048 RESID 58 (V): -0.447 0.311 -2.852 1.019 0.438 0.732 RESID 59 (Y): -0.232 0.163 -3.773 0.142 0.769 0.278 RESID 60 (S): 0.293 -0.012 -3.892 -0.098 0.450 0.409 RESID 61 (R): -0.844 0.119 -3.282 -1.530 0.127 0.228 RESID 62 (V): 1.935 0.111 -3.341 -1.431 0.878 -0.093 RESID 63 (K): -0.994 0.059 -4.771 -1.836 -0.448 0.282 RESID 64 (N): 1.477 0.168 -4.010 -1.429 -0.025 -0.332 DATA CS_STAT_INFO N RMS: 1.842 ppm Count: 55 Average Difference: 0.029 +/- 1.859 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 57 Average Difference: 0.125 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 3.147 ppm Count: 50 Average Difference: 3.012 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 56 Average Difference: -0.237 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 55 Average Difference: -0.223 +/- 0.837 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 55 Average Difference: -0.140 +/- 0.484 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 116.072 -2.380 RESID 9 (T): HA 4.213 4.213 4.133 0.080 RESID 9 (T): C 172.757 172.757 173.962 -1.205 RESID 9 (T): CA 62.810 62.810 62.546 0.264 RESID 9 (T): CB 69.878 69.878 68.281 1.597 RESID 9 (T): H 7.930 7.930 8.201 -0.271 RESID 10 (G): N 110.842 110.842 107.084 3.758 RESID 10 (G): C 171.923 171.923 174.308 -2.385 RESID 10 (G): CA 46.099 46.099 44.558 1.541 RESID 10 (G): H 8.266 8.266 8.332 -0.066 RESID 11 (T): N 113.754 113.754 117.255 -3.501 RESID 11 (T): HA 4.220 4.220 4.464 -0.244 RESID 11 (T): C 171.906 171.906 174.613 -2.707 RESID 11 (T): CA 62.721 62.721 62.417 0.304 RESID 11 (T): CB 69.549 69.549 68.770 0.779 RESID 11 (T): H 7.753 7.753 8.108 -0.355 RESID 12 (L): N 123.669 123.669 124.530 -0.861 RESID 12 (L): HA 4.240 4.240 4.794 -0.554 RESID 12 (L): C 175.221 175.221 177.055 -1.834 RESID 12 (L): CA 56.799 56.799 55.389 1.410 RESID 12 (L): CB 42.536 42.536 41.758 0.778 RESID 12 (L): H 7.980 7.980 8.399 -0.419 RESID 13 (I): N 120.086 120.086 120.350 -0.264 RESID 13 (I): HA 3.913 3.913 4.147 -0.234 RESID 13 (I): C 173.425 173.425 176.957 -3.532 RESID 13 (I): CA 62.889 62.889 63.909 -1.020 RESID 13 (I): CB 38.249 38.249 37.944 0.305 RESID 13 (I): H 7.861 7.861 7.714 0.147 RESID 14 (V): N 119.785 119.785 117.537 2.248 RESID 14 (V): HA 3.790 3.790 3.884 -0.094 RESID 14 (V): C 173.429 173.429 177.311 -3.882 RESID 14 (V): CA 64.409 64.409 65.574 -1.165 RESID 14 (V): CB 32.007 32.007 31.112 0.895 RESID 14 (V): H 7.549 7.549 7.987 -0.438 RESID 15 (N): N 119.567 119.567 116.840 2.727 RESID 15 (N): HA 4.549 4.549 4.717 -0.168 RESID 15 (N): C 173.619 173.619 177.264 -3.645 RESID 15 (N): CA 54.805 54.805 55.684 -0.880 RESID 15 (N): CB 38.824 38.824 38.570 0.254 RESID 15 (N): H 8.010 8.010 8.542 -0.532 RESID 16 (S): N 116.730 116.730 118.008 -1.278 RESID 16 (S): HA 4.177 4.177 4.410 -0.233 RESID 16 (S): CA 61.705 61.705 62.008 -0.303 RESID 16 (S): CB 63.752 63.752 63.630 0.122 RESID 16 (S): H 8.039 8.039 7.521 0.518 RESID 17 (V): N 122.062 122.062 122.213 -0.151 RESID 17 (V): HA 3.677 3.677 3.725 -0.048 RESID 17 (V): C 174.474 174.474 177.431 -2.957 RESID 17 (V): CA 66.671 66.671 66.657 0.014 RESID 17 (V): CB 31.531 31.531 31.887 -0.355 RESID 17 (V): H 7.896 7.896 8.409 -0.513 RESID 18 (L): N 119.103 119.103 119.255 -0.152 RESID 18 (L): HA 3.998 3.998 4.132 -0.134 RESID 18 (L): C 175.511 175.511 178.244 -2.733 RESID 18 (L): CA 58.107 58.107 57.722 0.385 RESID 18 (L): CB 41.593 41.593 42.081 -0.488 RESID 18 (L): H 7.857 7.857 7.407 0.450 RESID 19 (L): N 118.291 118.291 120.044 -1.753 RESID 19 (L): HA 4.152 4.152 4.127 0.025 RESID 19 (L): C 175.156 175.156 178.816 -3.660 RESID 19 (L): CA 58.011 58.011 57.423 0.588 RESID 19 (L): CB 42.027 42.027 41.126 0.901 RESID 19 (L): H 7.745 7.745 7.515 0.230 RESID 20 (F): N 118.415 118.415 120.041 -1.626 RESID 20 (F): HA 4.188 4.188 4.176 0.012 RESID 20 (F): C 174.260 174.260 177.792 -3.532 RESID 20 (F): CA 61.626 61.626 61.991 -0.365 RESID 20 (F): CB 38.643 38.643 38.936 -0.293 RESID 20 (F): H 8.002 8.002 8.696 -0.694 RESID 21 (L): N 118.571 118.571 119.707 -1.136 RESID 21 (L): HA 3.797 3.797 4.260 -0.463 RESID 21 (L): C 175.324 175.324 178.852 -3.528 RESID 21 (L): CA 58.128 58.128 57.515 0.613 RESID 21 (L): CB 41.957 41.957 40.979 0.978 RESID 21 (L): H 8.456 8.456 7.635 0.821 RESID 22 (A): N 120.775 120.775 121.718 -0.943 RESID 22 (A): HA 3.779 3.779 4.273 -0.494 RESID 22 (A): C 175.697 175.697 180.019 -4.322 RESID 22 (A): CA 55.721 55.721 54.642 1.079 RESID 22 (A): CB 17.788 17.788 18.383 -0.595 RESID 22 (A): H 8.353 8.353 7.579 0.774 RESID 23 (F): N 117.860 117.860 119.726 -1.866 RESID 23 (F): HA 4.108 4.108 4.227 -0.119 RESID 23 (F): C 173.859 173.859 176.835 -2.976 RESID 23 (F): CA 61.271 61.271 61.698 -0.427 RESID 23 (F): CB 38.853 38.853 39.943 -1.090 RESID 23 (F): H 8.121 8.121 8.390 -0.269 RESID 24 (V): N 119.181 119.181 119.945 -0.764 RESID 24 (V): HA 3.134 3.134 3.579 -0.445 RESID 24 (V): C 174.684 174.684 177.277 -2.593 RESID 24 (V): CA 67.419 67.419 66.668 0.751 RESID 24 (V): CB 31.106 31.106 31.983 -0.876 RESID 24 (V): H 8.124 8.124 7.773 0.351 RESID 25 (V): N 119.215 119.215 116.534 2.681 RESID 25 (V): HA 3.324 3.324 3.680 -0.356 RESID 25 (V): C 174.244 174.244 177.588 -3.344 RESID 25 (V): CA 67.740 67.740 66.491 1.249 RESID 25 (V): CB 31.270 31.270 31.468 -0.198 RESID 25 (V): H 8.250 8.250 7.393 0.857 RESID 26 (F): N 119.875 119.875 118.744 1.131 RESID 26 (F): HA 3.900 3.900 4.149 -0.249 RESID 26 (F): C 175.371 175.371 177.398 -2.027 RESID 26 (F): CA 61.651 61.651 61.986 -0.335 RESID 26 (F): CB 38.760 38.760 38.836 -0.076 RESID 26 (F): H 8.413 8.413 7.332 1.081 RESID 27 (L): N 122.548 122.548 119.353 3.195 RESID 27 (L): HA 3.533 3.533 3.902 -0.369 RESID 27 (L): C 175.256 175.256 179.026 -3.770 RESID 27 (L): CA 58.211 58.211 57.770 0.441 RESID 27 (L): CB 41.564 41.564 41.435 0.128 RESID 27 (L): H 8.453 8.453 8.333 0.120 RESID 28 (L): N 119.385 119.385 119.341 0.044 RESID 28 (L): HA 3.799 3.799 3.912 -0.113 RESID 28 (L): C 175.881 175.881 179.035 -3.154 RESID 28 (L): CA 58.492 58.492 58.026 0.466 RESID 28 (L): CB 41.760 41.760 41.501 0.259 RESID 28 (L): H 8.248 8.248 7.906 0.342 RESID 29 (V): N 118.515 118.515 114.237 4.278 RESID 29 (V): HA 3.319 3.319 3.764 -0.445 RESID 29 (V): C 174.734 174.734 177.870 -3.136 RESID 29 (V): CA 67.192 67.192 65.604 1.588 RESID 29 (V): CB 31.175 31.175 31.287 -0.112 RESID 29 (V): H 8.446 8.446 7.185 1.261 RESID 30 (T): N 117.313 117.313 116.925 0.388 RESID 30 (T): HA 3.432 3.432 3.867 -0.435 RESID 30 (T): CA 68.606 68.606 66.711 1.895 RESID 30 (T): CB 67.147 67.147 68.284 -1.137 RESID 30 (T): H 7.923 7.923 8.026 -0.103 RESID 31 (L): N 120.629 120.629 120.466 0.163 RESID 31 (L): HA 3.858 3.858 3.905 -0.047 RESID 31 (L): C 177.164 177.164 178.460 -1.296 RESID 31 (L): CA 58.145 58.145 57.777 0.368 RESID 31 (L): CB 41.615 41.615 41.534 0.081 RESID 31 (L): H 8.382 8.382 7.938 0.444 RESID 32 (A): N 125.216 125.216 121.628 3.588 RESID 32 (A): HA 3.836 3.836 3.908 -0.072 RESID 32 (A): C 175.968 175.968 180.488 -4.520 RESID 32 (A): CA 55.918 55.918 54.788 1.130 RESID 32 (A): CB 17.802 17.802 18.140 -0.338 RESID 32 (A): H 8.517 8.517 7.706 0.811 RESID 33 (I): N 118.722 118.722 118.945 -0.223 RESID 33 (I): HA 3.481 3.481 3.561 -0.080 RESID 33 (I): C 175.004 175.004 178.053 -3.049 RESID 33 (I): CA 65.554 65.554 64.836 0.718 RESID 33 (I): CB 37.657 37.657 37.311 0.346 RESID 33 (I): H 8.288 8.288 7.585 0.703 RESID 34 (L): N 118.987 118.987 120.111 -1.124 RESID 34 (L): HA 3.893 3.893 3.991 -0.098 RESID 34 (L): C 176.439 176.439 178.293 -1.854 RESID 34 (L): CA 58.436 58.436 58.007 0.429 RESID 34 (L): CB 42.152 42.152 41.093 1.059 RESID 34 (L): H 8.493 8.493 8.082 0.411 RESID 35 (T): N 116.630 116.630 115.343 1.287 RESID 35 (T): HA 3.652 3.652 3.895 -0.243 RESID 35 (T): C 173.366 173.366 176.182 -2.816 RESID 35 (T): CA 68.153 68.153 66.445 1.708 RESID 35 (T): CB 68.162 68.162 67.958 0.204 RESID 35 (T): H 8.215 8.215 8.176 0.039 RESID 36 (A): N 124.667 124.667 123.163 1.504 RESID 36 (A): HA 3.864 3.864 3.930 -0.066 RESID 36 (A): C 176.510 176.510 179.188 -2.678 RESID 36 (A): CA 55.758 55.758 55.050 0.708 RESID 36 (A): CB 18.054 18.054 18.196 -0.142 RESID 36 (A): H 8.358 8.358 7.997 0.361 RESID 37 (L): N 116.565 116.565 117.780 -1.215 RESID 37 (L): HA 3.973 3.973 4.113 -0.140 RESID 37 (L): C 176.538 176.538 179.162 -2.624 RESID 37 (L): CA 57.853 57.853 57.206 0.647 RESID 37 (L): CB 42.018 42.018 40.583 1.435 RESID 37 (L): H 8.360 8.360 7.574 0.786 RESID 38 (R): N 119.392 119.392 119.917 -0.525 RESID 38 (R): HA 4.104 4.104 4.048 0.056 RESID 38 (R): C 176.208 176.208 179.260 -3.052 RESID 38 (R): CA 58.100 58.100 59.015 -0.915 RESID 38 (R): CB 29.502 29.502 29.625 -0.123 RESID 38 (R): H 8.082 8.082 7.410 0.672 RESID 39 (L): N 120.438 120.438 118.272 2.166 RESID 39 (L): HA 4.243 4.243 3.918 0.325 RESID 39 (L): C 175.702 175.702 178.920 -3.218 RESID 39 (L): CA 56.979 56.979 58.387 -1.408 RESID 39 (L): CB 41.893 41.893 41.494 0.399 RESID 39 (L): H 8.446 8.446 7.764 0.682 RESID 40 (A): N 122.512 122.512 120.929 1.583 RESID 40 (A): HA 3.975 3.975 4.064 -0.089 RESID 40 (A): C 175.838 175.838 179.665 -3.827 RESID 40 (A): CA 54.710 54.710 54.714 -0.004 RESID 40 (A): CB 18.319 18.319 17.838 0.481 RESID 40 (A): H 8.321 8.321 7.422 0.899 RESID 41 (A): N 119.754 119.754 121.761 -2.007 RESID 41 (A): HA 4.024 4.024 4.171 -0.147 RESID 41 (A): C 176.517 176.517 179.671 -3.154 RESID 41 (A): CA 54.486 54.486 54.702 -0.216 RESID 41 (A): CB 18.468 18.468 18.442 0.026 RESID 41 (A): H 8.038 8.038 8.240 -0.202 RESID 42 (Y): N 118.272 118.272 118.268 0.004 RESID 42 (Y): HA 4.326 4.326 4.285 0.041 RESID 42 (Y): C 174.633 174.633 177.693 -3.060 RESID 42 (Y): CA 60.098 60.098 59.517 0.581 RESID 42 (Y): CB 38.936 38.936 37.435 1.501 RESID 42 (Y): H 7.814 7.814 7.954 -0.140 RESID 43 (A): N 122.908 122.908 121.764 1.144 RESID 43 (A): HA 4.111 4.111 4.162 -0.051 RESID 43 (A): C 175.241 175.241 178.339 -3.098 RESID 43 (A): CA 53.842 53.842 54.192 -0.350 RESID 43 (A): CB 18.427 18.427 17.766 0.661 RESID 43 (A): H 8.172 8.172 7.539 0.633 RESID 44 (A): N 119.906 119.906 119.148 0.758 RESID 44 (A): HA 4.051 4.051 4.221 -0.170 RESID 44 (A): C 175.092 175.092 178.370 -3.278 RESID 44 (A): CA 53.611 53.611 53.764 -0.153 RESID 44 (A): CB 18.689 18.689 19.042 -0.353 RESID 44 (A): H 7.953 7.953 7.754 0.199 RESID 45 (N): N 114.984 114.984 117.098 -2.114 RESID 45 (N): HA 4.541 4.541 4.826 -0.285 RESID 45 (N): CA 54.506 54.506 54.577 -0.071 RESID 45 (N): CB 38.602 38.602 39.666 -1.064 RESID 45 (N): H 7.847 7.847 8.337 -0.490 RESID 46 (I): N 119.155 119.155 117.200 1.955 RESID 46 (I): HA 4.033 4.033 4.337 -0.304 RESID 46 (I): C 173.344 173.344 175.403 -2.059 RESID 46 (I): CA 62.357 62.357 61.853 0.504 RESID 46 (I): CB 38.657 38.657 38.602 0.055 RESID 46 (I): H 7.790 7.790 7.675 0.115 RESID 47 (V): N 117.526 117.526 114.692 2.834 RESID 47 (V): HA 4.133 4.133 4.463 -0.330 RESID 47 (V): C 172.672 172.672 174.605 -1.933 RESID 47 (V): CA 62.149 62.149 59.669 2.479 RESID 47 (V): CB 32.807 32.807 34.073 -1.266 RESID 47 (V): H 7.582 7.582 7.513 0.069 RESID 48 (N): N 120.091 120.091 119.639 0.452 RESID 48 (N): HA 4.658 4.658 4.818 -0.160 RESID 48 (N): CA 53.478 53.478 53.217 0.261 RESID 48 (N): CB 38.573 38.573 36.309 2.264 RESID 48 (N): H 8.053 8.053 8.581 -0.528 RESID 49 (V): N 118.854 118.854 119.958 -1.104 RESID 49 (V): HA 4.133 4.133 4.279 -0.146 RESID 49 (V): C 172.595 172.595 173.737 -1.142 RESID 49 (V): CA 62.049 62.049 60.835 1.214 RESID 49 (V): CB 33.271 33.271 34.475 -1.204 RESID 49 (V): H 7.685 7.685 7.968 -0.283 RESID 50 (S): N 118.689 118.689 121.475 -2.786 RESID 50 (S): HA 4.466 4.466 4.262 0.204 RESID 50 (S): C 171.430 171.430 172.557 -1.127 RESID 50 (S): CA 58.128 58.128 57.274 0.854 RESID 50 (S): CB 63.916 63.916 64.182 -0.266 RESID 50 (S): H 8.075 8.075 8.151 -0.076 RESID 51 (L): N 123.536 123.536 119.364 4.172 RESID 51 (L): HA 4.305 4.305 4.610 -0.305 RESID 51 (L): C 174.110 174.110 175.449 -1.339 RESID 51 (L): CA 55.145 55.145 54.464 0.681 RESID 51 (L): CB 42.674 42.674 44.912 -2.238 RESID 51 (L): H 7.991 7.991 7.753 0.238 RESID 52 (V): N 119.649 119.649 119.964 -0.315 RESID 52 (V): HA 3.992 3.992 4.346 -0.354 RESID 52 (V): C 172.476 172.476 176.301 -3.825 RESID 52 (V): CA 62.772 62.772 63.295 -0.524 RESID 52 (V): CB 33.066 33.066 32.442 0.624 RESID 52 (V): H 7.536 7.536 8.441 -0.905 RESID 53 (K): N 122.004 122.004 122.317 -0.313 RESID 53 (K): HA 4.354 4.354 4.206 0.148 RESID 53 (K): CA 56.567 56.567 60.167 -3.600 RESID 53 (K): CB 31.689 31.689 29.936 1.752 RESID 53 (K): H 8.038 8.038 8.527 -0.489 RESID 54 (P): HA 4.353 4.353 4.461 -0.108 RESID 54 (P): CA 65.103 65.103 64.900 0.203 RESID 54 (P): CB 32.193 32.193 30.959 1.234 RESID 55 (T): N 111.485 111.485 109.390 2.095 RESID 55 (T): HA 3.910 3.910 4.795 -0.885 RESID 55 (T): C 172.822 172.822 176.660 -3.838 RESID 55 (T): CA 65.030 65.030 63.154 1.876 RESID 55 (T): CB 68.882 68.882 69.157 -0.275 RESID 55 (T): H 7.722 7.722 7.394 0.328 RESID 56 (V): N 121.165 121.165 120.790 0.375 RESID 56 (V): HA 3.772 3.772 3.687 0.085 RESID 56 (V): C 174.904 174.904 176.938 -2.034 RESID 56 (V): CA 64.971 64.971 66.033 -1.062 RESID 56 (V): CB 31.989 31.989 31.258 0.731 RESID 56 (V): H 7.597 7.597 7.640 -0.043 RESID 57 (Y): N 122.177 122.177 117.826 4.351 RESID 57 (Y): HA 4.227 4.227 4.212 0.015 RESID 57 (Y): C 174.969 174.969 177.158 -2.189 RESID 57 (Y): CA 60.755 60.755 59.521 1.234 RESID 57 (Y): CB 38.453 38.453 36.960 1.493 RESID 57 (Y): H 7.964 7.964 8.005 -0.041 RESID 58 (V): N 119.069 119.069 119.130 -0.061 RESID 58 (V): HA 3.529 3.529 3.346 0.183 RESID 58 (V): C 174.250 174.250 177.118 -2.868 RESID 58 (V): CA 66.223 66.223 64.394 1.829 RESID 58 (V): CB 31.803 31.803 30.660 1.143 RESID 58 (V): H 8.018 8.018 7.323 0.695 RESID 59 (Y): N 120.360 120.360 121.149 -0.789 RESID 59 (Y): HA 4.115 4.115 3.933 0.182 RESID 59 (Y): C 173.899 173.899 177.747 -3.848 RESID 59 (Y): CA 60.929 60.929 61.365 -0.436 RESID 59 (Y): CB 38.602 38.602 37.791 0.811 RESID 59 (Y): H 8.142 8.142 7.815 0.327 RESID 60 (S): N 113.480 113.480 113.901 -0.421 RESID 60 (S): HA 3.979 3.979 3.963 0.016 RESID 60 (S): C 172.887 172.887 176.561 -3.674 RESID 60 (S): CA 60.987 60.987 60.988 -0.001 RESID 60 (S): CB 63.267 63.267 62.925 0.342 RESID 60 (S): H 8.057 8.057 7.708 0.349 RESID 61 (R): N 120.962 120.962 122.372 -1.410 RESID 61 (R): HA 4.103 4.103 3.960 0.143 RESID 61 (R): C 175.399 175.399 178.594 -3.195 RESID 61 (R): CA 57.427 57.427 59.530 -2.103 RESID 61 (R): CB 30.008 30.008 30.140 -0.132 RESID 61 (R): H 7.606 7.606 7.322 0.284 RESID 62 (V): N 117.852 117.852 116.116 1.736 RESID 62 (V): HA 3.805 3.805 3.675 0.130 RESID 62 (V): C 174.155 174.155 177.236 -3.081 RESID 62 (V): CA 64.458 64.458 65.991 -1.533 RESID 62 (V): CB 31.969 31.969 31.202 0.767 RESID 62 (V): H 7.848 7.848 8.056 -0.208 RESID 63 (K): N 119.254 119.254 120.210 -0.956 RESID 63 (K): HA 4.051 4.051 4.004 0.047 RESID 63 (K): C 173.615 173.615 178.331 -4.716 RESID 63 (K): CA 56.727 56.727 58.402 -1.675 RESID 63 (K): CB 32.105 32.105 32.567 -0.462 RESID 63 (K): H 7.759 7.759 7.463 0.296 RESID 64 (N): N 117.696 117.696 116.416 1.280 RESID 64 (N): HA 4.642 4.642 4.472 0.170 RESID 64 (N): C 171.750 171.750 176.259 -4.509 RESID 64 (N): CA 53.313 53.313 54.950 -1.637 RESID 64 (N): CB 39.260 39.260 39.148 0.112 RESID 64 (N): H 7.615 7.615 7.980 -0.365 N HA C CA CB H RESID 10 (G): 3.758 ----- -2.385 1.541 ----- -0.066 RESID 11 (T): -3.501 -0.244 -2.707 0.304 0.779 -0.355 RESID 12 (L): -0.861 -0.554 -1.834 1.410 0.778 -0.419 RESID 13 (I): -0.264 -0.234 -3.532 -1.020 0.305 0.147 RESID 14 (V): 2.248 -0.094 -3.882 -1.165 0.895 -0.438 RESID 15 (N): 2.727 -0.168 -3.645 -0.880 0.254 -0.532 RESID 16 (S): -1.278 -0.233 ----- -0.303 0.122 0.518 RESID 17 (V): -0.151 -0.048 -2.957 0.014 -0.355 -0.513 RESID 18 (L): -0.152 -0.134 -2.733 0.385 -0.488 0.450 RESID 19 (L): -1.753 0.025 -3.660 0.588 0.901 0.230 RESID 20 (F): -1.626 0.012 -3.532 -0.365 -0.293 -0.694 RESID 21 (L): -1.136 -0.463 -3.528 0.613 0.978 0.821 RESID 22 (A): -0.943 -0.494 -4.322 1.079 -0.595 0.774 RESID 23 (F): -1.866 -0.119 -2.976 -0.427 -1.090 -0.269 RESID 24 (V): -0.764 -0.445 -2.593 0.751 -0.876 0.351 RESID 25 (V): 2.681 -0.356 -3.344 1.249 -0.198 0.857 RESID 26 (F): 1.131 -0.249 -2.027 -0.335 -0.076 1.081 RESID 27 (L): 3.195 -0.369 -3.770 0.441 0.128 0.120 RESID 28 (L): 0.044 -0.113 -3.154 0.466 0.259 0.342 RESID 29 (V): 4.278 -0.445 -3.136 1.588 -0.112 1.261 RESID 30 (T): 0.388 -0.435 ----- 1.895 -1.137 -0.103 RESID 31 (L): 0.163 -0.047 -1.296 0.368 0.081 0.444 RESID 32 (A): 3.588 -0.072 -4.520 1.130 -0.338 0.811 RESID 33 (I): -0.223 -0.080 -3.049 0.718 0.346 0.703 RESID 34 (L): -1.124 -0.098 -1.854 0.429 1.059 0.411 RESID 35 (T): 1.287 -0.243 -2.816 1.708 0.204 0.039 RESID 36 (A): 1.504 -0.066 -2.678 0.708 -0.142 0.361 RESID 37 (L): -1.215 -0.140 -2.624 0.647 1.435 0.786 RESID 38 (R): -0.525 0.056 -3.052 -0.915 -0.123 0.672 RESID 39 (L): 2.166 0.325 -3.218 -1.408 0.399 0.682 RESID 40 (A): 1.583 -0.089 -3.827 -0.004 0.481 0.899 RESID 41 (A): -2.007 -0.147 -3.154 -0.216 0.026 -0.202 RESID 42 (Y): 0.004 0.041 -3.060 0.581 1.501 -0.140 RESID 43 (A): 1.144 -0.051 -3.098 -0.350 0.661 0.633 RESID 44 (A): 0.758 -0.170 -3.278 -0.153 -0.353 0.199 RESID 45 (N): -2.114 -0.285 ----- -0.071 -1.064 -0.490 RESID 46 (I): 1.955 -0.304 -2.059 0.504 0.055 0.115 RESID 47 (V): 2.834 -0.330 -1.933 2.479 -1.266 0.069 RESID 48 (N): 0.452 -0.160 ----- 0.261 2.264 -0.528 RESID 49 (V): -1.104 -0.146 -1.142 1.214 -1.204 -0.283 RESID 50 (S): -2.786 0.204 -1.127 0.854 -0.266 -0.076 RESID 51 (L): 4.172 -0.305 -1.339 0.681 -2.238 0.238 RESID 52 (V): -0.315 -0.354 -3.825 -0.524 0.624 -0.905 RESID 53 (K): -0.313 0.148 ----- -3.600 1.752 -0.489 RESID 54 (P): ----- -0.108 ----- 0.203 1.234 ----- RESID 55 (T): 2.095 -0.885 -3.838 1.876 -0.275 0.328 RESID 56 (V): 0.375 0.085 -2.034 -1.062 0.731 -0.043 RESID 57 (Y): 4.351 0.015 -2.189 1.234 1.493 -0.041 RESID 58 (V): -0.061 0.183 -2.868 1.829 1.143 0.695 RESID 59 (Y): -0.789 0.182 -3.848 -0.436 0.811 0.327 RESID 60 (S): -0.421 0.016 -3.674 -0.001 0.342 0.349 RESID 61 (R): -1.410 0.143 -3.195 -2.103 -0.132 0.284 RESID 62 (V): 1.736 0.130 -3.081 -1.533 0.767 -0.208 RESID 63 (K): -0.956 0.047 -4.716 -1.675 -0.462 0.296 RESID 64 (N): 1.280 0.170 -4.509 -1.637 0.112 -0.365 DATA CS_STAT_INFO N RMS: 1.926 ppm Count: 55 Average Difference: -0.361 +/- 1.909 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 57 Average Difference: 0.121 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 3.089 ppm Count: 50 Average Difference: 2.956 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 56 Average Difference: -0.176 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 55 Average Difference: -0.208 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 55 Average Difference: -0.161 +/- 0.495 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 114.794 -1.102 RESID 9 (T): HA 4.213 4.213 4.599 -0.386 RESID 9 (T): C 172.757 172.757 175.123 -2.366 RESID 9 (T): CA 62.810 62.810 62.382 0.428 RESID 9 (T): CB 69.878 69.878 69.198 0.680 RESID 9 (T): H 7.930 7.930 8.563 -0.633 RESID 10 (G): N 110.842 110.842 109.106 1.736 RESID 10 (G): C 171.923 171.923 173.789 -1.866 RESID 10 (G): CA 46.099 46.099 44.581 1.518 RESID 10 (G): H 8.266 8.266 7.989 0.277 RESID 11 (T): N 113.754 113.754 118.389 -4.635 RESID 11 (T): HA 4.220 4.220 4.352 -0.132 RESID 11 (T): C 171.906 171.906 174.464 -2.558 RESID 11 (T): CA 62.721 62.721 63.328 -0.606 RESID 11 (T): CB 69.549 69.549 68.274 1.275 RESID 11 (T): H 7.753 7.753 8.028 -0.275 RESID 12 (L): N 123.669 123.669 125.729 -2.060 RESID 12 (L): HA 4.240 4.240 4.534 -0.294 RESID 12 (L): C 175.221 175.221 177.501 -2.280 RESID 12 (L): CA 56.799 56.799 55.271 1.528 RESID 12 (L): CB 42.536 42.536 41.935 0.601 RESID 12 (L): H 7.980 7.980 8.045 -0.065 RESID 13 (I): N 120.086 120.086 120.875 -0.789 RESID 13 (I): HA 3.913 3.913 4.041 -0.128 RESID 13 (I): C 173.425 173.425 176.995 -3.570 RESID 13 (I): CA 62.889 62.889 63.119 -0.230 RESID 13 (I): CB 38.249 38.249 38.022 0.227 RESID 13 (I): H 7.861 7.861 7.432 0.429 RESID 14 (V): N 119.785 119.785 119.591 0.194 RESID 14 (V): HA 3.790 3.790 3.777 0.013 RESID 14 (V): C 173.429 173.429 177.149 -3.720 RESID 14 (V): CA 64.409 64.409 65.016 -0.607 RESID 14 (V): CB 32.007 32.007 31.472 0.535 RESID 14 (V): H 7.549 7.549 8.370 -0.821 RESID 15 (N): N 119.567 119.567 116.987 2.580 RESID 15 (N): HA 4.549 4.549 4.626 -0.077 RESID 15 (N): C 173.619 173.619 177.267 -3.648 RESID 15 (N): CA 54.805 54.805 56.068 -1.263 RESID 15 (N): CB 38.824 38.824 38.420 0.404 RESID 15 (N): H 8.010 8.010 8.357 -0.347 RESID 16 (S): N 116.730 116.730 115.884 0.846 RESID 16 (S): HA 4.177 4.177 4.390 -0.213 RESID 16 (S): CA 61.705 61.705 60.763 0.942 RESID 16 (S): CB 63.752 63.752 63.427 0.325 RESID 16 (S): H 8.039 8.039 7.438 0.601 RESID 17 (V): N 122.062 122.062 122.899 -0.837 RESID 17 (V): HA 3.677 3.677 3.900 -0.223 RESID 17 (V): C 174.474 174.474 177.374 -2.900 RESID 17 (V): CA 66.671 66.671 65.067 1.604 RESID 17 (V): CB 31.531 31.531 31.442 0.089 RESID 17 (V): H 7.896 7.896 8.237 -0.341 RESID 18 (L): N 119.103 119.103 120.282 -1.179 RESID 18 (L): HA 3.998 3.998 4.198 -0.200 RESID 18 (L): C 175.511 175.511 178.477 -2.966 RESID 18 (L): CA 58.107 58.107 57.934 0.173 RESID 18 (L): CB 41.593 41.593 41.980 -0.387 RESID 18 (L): H 7.857 7.857 7.397 0.460 RESID 19 (L): N 118.291 118.291 119.870 -1.579 RESID 19 (L): HA 4.152 4.152 4.067 0.085 RESID 19 (L): C 175.156 175.156 178.900 -3.744 RESID 19 (L): CA 58.011 58.011 57.885 0.126 RESID 19 (L): CB 42.027 42.027 41.537 0.490 RESID 19 (L): H 7.745 7.745 7.504 0.241 RESID 20 (F): N 118.415 118.415 119.562 -1.147 RESID 20 (F): HA 4.188 4.188 4.173 0.015 RESID 20 (F): C 174.260 174.260 177.505 -3.245 RESID 20 (F): CA 61.626 61.626 62.209 -0.583 RESID 20 (F): CB 38.643 38.643 38.924 -0.281 RESID 20 (F): H 8.002 8.002 8.677 -0.675 RESID 21 (L): N 118.571 118.571 120.155 -1.584 RESID 21 (L): HA 3.797 3.797 4.074 -0.277 RESID 21 (L): C 175.324 175.324 178.438 -3.114 RESID 21 (L): CA 58.128 58.128 59.055 -0.927 RESID 21 (L): CB 41.957 41.957 41.886 0.071 RESID 21 (L): H 8.456 8.456 7.704 0.752 RESID 22 (A): N 120.775 120.775 120.910 -0.135 RESID 22 (A): HA 3.779 3.779 4.202 -0.423 RESID 22 (A): C 175.697 175.697 180.065 -4.368 RESID 22 (A): CA 55.721 55.721 54.764 0.957 RESID 22 (A): CB 17.788 17.788 18.244 -0.456 RESID 22 (A): H 8.353 8.353 7.572 0.781 RESID 23 (F): N 117.860 117.860 119.880 -2.020 RESID 23 (F): HA 4.108 4.108 4.244 -0.136 RESID 23 (F): C 173.859 173.859 176.940 -3.081 RESID 23 (F): CA 61.271 61.271 60.137 1.134 RESID 23 (F): CB 38.853 38.853 39.320 -0.467 RESID 23 (F): H 8.121 8.121 8.206 -0.085 RESID 24 (V): N 119.181 119.181 119.934 -0.753 RESID 24 (V): HA 3.134 3.134 3.371 -0.237 RESID 24 (V): C 174.684 174.684 177.778 -3.094 RESID 24 (V): CA 67.419 67.419 67.161 0.258 RESID 24 (V): CB 31.106 31.106 31.143 -0.037 RESID 24 (V): H 8.124 8.124 8.295 -0.171 RESID 25 (V): N 119.215 119.215 117.082 2.133 RESID 25 (V): HA 3.324 3.324 3.582 -0.258 RESID 25 (V): C 174.244 174.244 177.484 -3.240 RESID 25 (V): CA 67.740 67.740 66.449 1.291 RESID 25 (V): CB 31.270 31.270 31.296 -0.026 RESID 25 (V): H 8.250 8.250 7.518 0.732 RESID 26 (F): N 119.875 119.875 119.076 0.799 RESID 26 (F): HA 3.900 3.900 4.157 -0.257 RESID 26 (F): C 175.371 175.371 177.695 -2.324 RESID 26 (F): CA 61.651 61.651 62.444 -0.793 RESID 26 (F): CB 38.760 38.760 39.163 -0.403 RESID 26 (F): H 8.413 8.413 7.337 1.076 RESID 27 (L): N 122.548 122.548 119.499 3.049 RESID 27 (L): HA 3.533 3.533 3.741 -0.208 RESID 27 (L): C 175.256 175.256 178.976 -3.720 RESID 27 (L): CA 58.211 58.211 57.703 0.508 RESID 27 (L): CB 41.564 41.564 41.201 0.363 RESID 27 (L): H 8.453 8.453 8.355 0.098 RESID 28 (L): N 119.385 119.385 119.778 -0.393 RESID 28 (L): HA 3.799 3.799 3.844 -0.045 RESID 28 (L): C 175.881 175.881 179.174 -3.293 RESID 28 (L): CA 58.492 58.492 57.974 0.518 RESID 28 (L): CB 41.760 41.760 41.349 0.411 RESID 28 (L): H 8.248 8.248 8.314 -0.066 RESID 29 (V): N 118.515 118.515 117.761 0.754 RESID 29 (V): HA 3.319 3.319 3.723 -0.404 RESID 29 (V): C 174.734 174.734 177.877 -3.143 RESID 29 (V): CA 67.192 67.192 65.500 1.692 RESID 29 (V): CB 31.175 31.175 31.267 -0.092 RESID 29 (V): H 8.446 8.446 7.248 1.198 RESID 30 (T): N 117.313 117.313 116.801 0.512 RESID 30 (T): HA 3.432 3.432 3.886 -0.454 RESID 30 (T): CA 68.606 68.606 66.878 1.728 RESID 30 (T): CB 67.147 67.147 68.443 -1.296 RESID 30 (T): H 7.923 7.923 8.057 -0.134 RESID 31 (L): N 120.629 120.629 120.757 -0.128 RESID 31 (L): HA 3.858 3.858 3.877 -0.019 RESID 31 (L): C 177.164 177.164 178.414 -1.250 RESID 31 (L): CA 58.145 58.145 57.770 0.375 RESID 31 (L): CB 41.615 41.615 41.523 0.092 RESID 31 (L): H 8.382 8.382 8.006 0.376 RESID 32 (A): N 125.216 125.216 121.597 3.619 RESID 32 (A): HA 3.836 3.836 3.897 -0.061 RESID 32 (A): C 175.968 175.968 180.505 -4.537 RESID 32 (A): CA 55.918 55.918 54.812 1.107 RESID 32 (A): CB 17.802 17.802 18.116 -0.314 RESID 32 (A): H 8.517 8.517 7.565 0.952 RESID 33 (I): N 118.722 118.722 118.948 -0.226 RESID 33 (I): HA 3.481 3.481 3.538 -0.057 RESID 33 (I): C 175.004 175.004 178.040 -3.036 RESID 33 (I): CA 65.554 65.554 65.076 0.478 RESID 33 (I): CB 37.657 37.657 37.377 0.280 RESID 33 (I): H 8.288 8.288 7.555 0.733 RESID 34 (L): N 118.987 118.987 119.771 -0.784 RESID 34 (L): HA 3.893 3.893 3.915 -0.022 RESID 34 (L): C 176.439 176.439 178.467 -2.028 RESID 34 (L): CA 58.436 58.436 57.836 0.600 RESID 34 (L): CB 42.152 42.152 41.545 0.607 RESID 34 (L): H 8.493 8.493 8.075 0.418 RESID 35 (T): N 116.630 116.630 114.955 1.675 RESID 35 (T): HA 3.652 3.652 3.873 -0.221 RESID 35 (T): C 173.366 173.366 175.984 -2.618 RESID 35 (T): CA 68.153 68.153 66.659 1.494 RESID 35 (T): CB 68.162 68.162 68.540 -0.378 RESID 35 (T): H 8.215 8.215 8.171 0.044 RESID 36 (A): N 124.667 124.667 123.392 1.275 RESID 36 (A): HA 3.864 3.864 3.933 -0.069 RESID 36 (A): C 176.510 176.510 179.366 -2.856 RESID 36 (A): CA 55.758 55.758 55.144 0.614 RESID 36 (A): CB 18.054 18.054 18.193 -0.139 RESID 36 (A): H 8.358 8.358 8.058 0.300 RESID 37 (L): N 116.565 116.565 117.855 -1.290 RESID 37 (L): HA 3.973 3.973 4.104 -0.131 RESID 37 (L): C 176.538 176.538 179.181 -2.643 RESID 37 (L): CA 57.853 57.853 57.271 0.582 RESID 37 (L): CB 42.018 42.018 40.591 1.427 RESID 37 (L): H 8.360 8.360 7.543 0.817 RESID 38 (R): N 119.392 119.392 119.843 -0.451 RESID 38 (R): HA 4.104 4.104 4.047 0.057 RESID 38 (R): C 176.208 176.208 179.282 -3.074 RESID 38 (R): CA 58.100 58.100 59.026 -0.926 RESID 38 (R): CB 29.502 29.502 29.627 -0.125 RESID 38 (R): H 8.082 8.082 7.398 0.684 RESID 39 (L): N 120.438 120.438 118.153 2.285 RESID 39 (L): HA 4.243 4.243 3.931 0.312 RESID 39 (L): C 175.702 175.702 178.886 -3.184 RESID 39 (L): CA 56.979 56.979 58.353 -1.374 RESID 39 (L): CB 41.893 41.893 41.537 0.356 RESID 39 (L): H 8.446 8.446 7.783 0.663 RESID 40 (A): N 122.512 122.512 120.644 1.868 RESID 40 (A): HA 3.975 3.975 4.085 -0.110 RESID 40 (A): C 175.838 175.838 179.675 -3.837 RESID 40 (A): CA 54.710 54.710 54.501 0.209 RESID 40 (A): CB 18.319 18.319 18.095 0.224 RESID 40 (A): H 8.321 8.321 7.376 0.945 RESID 41 (A): N 119.754 119.754 121.827 -2.073 RESID 41 (A): HA 4.024 4.024 4.167 -0.143 RESID 41 (A): C 176.517 176.517 179.670 -3.153 RESID 41 (A): CA 54.486 54.486 54.724 -0.238 RESID 41 (A): CB 18.468 18.468 18.451 0.017 RESID 41 (A): H 8.038 8.038 8.198 -0.160 RESID 42 (Y): N 118.272 118.272 118.270 0.002 RESID 42 (Y): HA 4.326 4.326 4.277 0.049 RESID 42 (Y): C 174.633 174.633 177.710 -3.077 RESID 42 (Y): CA 60.098 60.098 59.586 0.512 RESID 42 (Y): CB 38.936 38.936 37.403 1.533 RESID 42 (Y): H 7.814 7.814 7.924 -0.110 RESID 43 (A): N 122.908 122.908 121.729 1.179 RESID 43 (A): HA 4.111 4.111 4.172 -0.061 RESID 43 (A): C 175.241 175.241 178.316 -3.075 RESID 43 (A): CA 53.842 53.842 54.172 -0.330 RESID 43 (A): CB 18.427 18.427 17.779 0.648 RESID 43 (A): H 8.172 8.172 7.512 0.660 RESID 44 (A): N 119.906 119.906 119.235 0.671 RESID 44 (A): HA 4.051 4.051 4.229 -0.178 RESID 44 (A): C 175.092 175.092 178.246 -3.154 RESID 44 (A): CA 53.611 53.611 53.594 0.017 RESID 44 (A): CB 18.689 18.689 19.018 -0.330 RESID 44 (A): H 7.953 7.953 7.616 0.337 RESID 45 (N): N 114.984 114.984 117.417 -2.433 RESID 45 (N): HA 4.541 4.541 4.782 -0.241 RESID 45 (N): CA 54.506 54.506 54.554 -0.048 RESID 45 (N): CB 38.602 38.602 40.060 -1.458 RESID 45 (N): H 7.847 7.847 8.205 -0.358 RESID 46 (I): N 119.155 119.155 117.710 1.445 RESID 46 (I): HA 4.033 4.033 4.351 -0.318 RESID 46 (I): C 173.344 173.344 175.494 -2.150 RESID 46 (I): CA 62.357 62.357 61.929 0.427 RESID 46 (I): CB 38.657 38.657 38.642 0.015 RESID 46 (I): H 7.790 7.790 7.667 0.123 RESID 47 (V): N 117.526 117.526 114.371 3.155 RESID 47 (V): HA 4.133 4.133 4.390 -0.257 RESID 47 (V): C 172.672 172.672 174.847 -2.175 RESID 47 (V): CA 62.149 62.149 59.619 2.530 RESID 47 (V): CB 32.807 32.807 33.727 -0.921 RESID 47 (V): H 7.582 7.582 7.579 0.003 RESID 48 (N): N 120.091 120.091 121.081 -0.990 RESID 48 (N): HA 4.658 4.658 4.862 -0.204 RESID 48 (N): CA 53.478 53.478 53.822 -0.344 RESID 48 (N): CB 38.573 38.573 36.420 2.152 RESID 48 (N): H 8.053 8.053 8.541 -0.488 RESID 49 (V): N 118.854 118.854 119.691 -0.837 RESID 49 (V): HA 4.133 4.133 4.282 -0.149 RESID 49 (V): C 172.595 172.595 173.499 -0.904 RESID 49 (V): CA 62.049 62.049 60.561 1.488 RESID 49 (V): CB 33.271 33.271 33.448 -0.177 RESID 49 (V): H 7.685 7.685 8.044 -0.359 RESID 50 (S): N 118.689 118.689 121.989 -3.300 RESID 50 (S): HA 4.466 4.466 4.264 0.202 RESID 50 (S): C 171.430 171.430 172.443 -1.013 RESID 50 (S): CA 58.128 58.128 57.455 0.673 RESID 50 (S): CB 63.916 63.916 64.415 -0.499 RESID 50 (S): H 8.075 8.075 8.153 -0.078 RESID 51 (L): N 123.536 123.536 120.787 2.749 RESID 51 (L): HA 4.305 4.305 4.667 -0.362 RESID 51 (L): C 174.110 174.110 175.031 -0.921 RESID 51 (L): CA 55.145 55.145 53.875 1.270 RESID 51 (L): CB 42.674 42.674 45.587 -2.913 RESID 51 (L): H 7.991 7.991 8.201 -0.210 RESID 52 (V): N 119.649 119.649 119.698 -0.049 RESID 52 (V): HA 3.992 3.992 4.274 -0.282 RESID 52 (V): C 172.476 172.476 176.671 -4.195 RESID 52 (V): CA 62.772 62.772 62.627 0.145 RESID 52 (V): CB 33.066 33.066 32.428 0.638 RESID 52 (V): H 7.536 7.536 8.212 -0.676 RESID 53 (K): N 122.004 122.004 122.412 -0.408 RESID 53 (K): HA 4.354 4.354 4.210 0.144 RESID 53 (K): CA 56.567 56.567 59.720 -3.153 RESID 53 (K): CB 31.689 31.689 30.282 1.407 RESID 53 (K): H 8.038 8.038 8.412 -0.374 RESID 54 (P): HA 4.353 4.353 4.473 -0.120 RESID 54 (P): CA 65.103 65.103 64.952 0.151 RESID 54 (P): CB 32.193 32.193 30.922 1.271 RESID 55 (T): N 111.485 111.485 110.812 0.673 RESID 55 (T): HA 3.910 3.910 4.735 -0.825 RESID 55 (T): C 172.822 172.822 176.567 -3.745 RESID 55 (T): CA 65.030 65.030 63.440 1.590 RESID 55 (T): CB 68.882 68.882 69.222 -0.340 RESID 55 (T): H 7.722 7.722 7.550 0.172 RESID 56 (V): N 121.165 121.165 120.087 1.078 RESID 56 (V): HA 3.772 3.772 3.713 0.059 RESID 56 (V): C 174.904 174.904 176.785 -1.881 RESID 56 (V): CA 64.971 64.971 65.989 -1.018 RESID 56 (V): CB 31.989 31.989 30.975 1.014 RESID 56 (V): H 7.597 7.597 7.589 0.008 RESID 57 (Y): N 122.177 122.177 117.915 4.262 RESID 57 (Y): HA 4.227 4.227 4.215 0.012 RESID 57 (Y): C 174.969 174.969 177.103 -2.134 RESID 57 (Y): CA 60.755 60.755 59.466 1.289 RESID 57 (Y): CB 38.453 38.453 36.802 1.651 RESID 57 (Y): H 7.964 7.964 8.094 -0.130 RESID 58 (V): N 119.069 119.069 119.384 -0.315 RESID 58 (V): HA 3.529 3.529 3.271 0.258 RESID 58 (V): C 174.250 174.250 177.213 -2.963 RESID 58 (V): CA 66.223 66.223 65.030 1.193 RESID 58 (V): CB 31.803 31.803 30.730 1.073 RESID 58 (V): H 8.018 8.018 7.283 0.735 RESID 59 (Y): N 120.360 120.360 120.994 -0.634 RESID 59 (Y): HA 4.115 4.115 3.954 0.161 RESID 59 (Y): C 173.899 173.899 177.726 -3.827 RESID 59 (Y): CA 60.929 60.929 61.277 -0.348 RESID 59 (Y): CB 38.602 38.602 37.769 0.833 RESID 59 (Y): H 8.142 8.142 7.838 0.304 RESID 60 (S): N 113.480 113.480 113.517 -0.037 RESID 60 (S): HA 3.979 3.979 3.942 0.037 RESID 60 (S): C 172.887 172.887 176.916 -4.029 RESID 60 (S): CA 60.987 60.987 61.722 -0.735 RESID 60 (S): CB 63.267 63.267 62.732 0.535 RESID 60 (S): H 8.057 8.057 7.691 0.366 RESID 61 (R): N 120.962 120.962 121.437 -0.475 RESID 61 (R): HA 4.103 4.103 3.934 0.169 RESID 61 (R): C 175.399 175.399 178.805 -3.406 RESID 61 (R): CA 57.427 57.427 59.427 -2.000 RESID 61 (R): CB 30.008 30.008 30.096 -0.088 RESID 61 (R): H 7.606 7.606 7.244 0.362 RESID 62 (V): N 117.852 117.852 119.987 -2.135 RESID 62 (V): HA 3.805 3.805 3.651 0.154 RESID 62 (V): C 174.155 174.155 177.753 -3.598 RESID 62 (V): CA 64.458 64.458 66.249 -1.791 RESID 62 (V): CB 31.969 31.969 31.518 0.451 RESID 62 (V): H 7.848 7.848 8.247 -0.399 RESID 63 (K): N 119.254 119.254 119.146 0.108 RESID 63 (K): HA 4.051 4.051 3.989 0.062 RESID 63 (K): C 173.615 173.615 178.414 -4.799 RESID 63 (K): CA 56.727 56.727 58.545 -1.818 RESID 63 (K): CB 32.105 32.105 32.534 -0.429 RESID 63 (K): H 7.759 7.759 7.593 0.166 RESID 64 (N): N 117.696 117.696 116.746 0.950 RESID 64 (N): HA 4.642 4.642 4.443 0.199 RESID 64 (N): C 171.750 171.750 175.904 -4.154 RESID 64 (N): CA 53.313 53.313 55.148 -1.835 RESID 64 (N): CB 39.260 39.260 39.185 0.075 RESID 64 (N): H 7.615 7.615 8.099 -0.484 N HA C CA CB H RESID 10 (G): 1.736 ----- -1.866 1.518 ----- 0.277 RESID 11 (T): -4.635 -0.132 -2.558 -0.606 1.275 -0.275 RESID 12 (L): -2.060 -0.294 -2.280 1.528 0.601 -0.065 RESID 13 (I): -0.789 -0.128 -3.570 -0.230 0.227 0.429 RESID 14 (V): 0.194 0.013 -3.720 -0.607 0.535 -0.821 RESID 15 (N): 2.580 -0.077 -3.648 -1.263 0.404 -0.347 RESID 16 (S): 0.846 -0.213 ----- 0.942 0.325 0.601 RESID 17 (V): -0.837 -0.223 -2.900 1.604 0.089 -0.341 RESID 18 (L): -1.179 -0.200 -2.966 0.173 -0.387 0.460 RESID 19 (L): -1.579 0.085 -3.744 0.126 0.490 0.241 RESID 20 (F): -1.147 0.015 -3.245 -0.583 -0.281 -0.675 RESID 21 (L): -1.584 -0.277 -3.114 -0.927 0.071 0.752 RESID 22 (A): -0.135 -0.423 -4.368 0.957 -0.456 0.781 RESID 23 (F): -2.020 -0.136 -3.081 1.134 -0.467 -0.085 RESID 24 (V): -0.753 -0.237 -3.094 0.258 -0.037 -0.171 RESID 25 (V): 2.133 -0.258 -3.240 1.291 -0.026 0.732 RESID 26 (F): 0.799 -0.257 -2.324 -0.793 -0.403 1.076 RESID 27 (L): 3.049 -0.208 -3.720 0.508 0.363 0.098 RESID 28 (L): -0.393 -0.045 -3.293 0.518 0.411 -0.066 RESID 29 (V): 0.754 -0.404 -3.143 1.692 -0.092 1.198 RESID 30 (T): 0.512 -0.454 ----- 1.728 -1.296 -0.134 RESID 31 (L): -0.128 -0.019 -1.250 0.375 0.092 0.376 RESID 32 (A): 3.619 -0.061 -4.537 1.107 -0.314 0.952 RESID 33 (I): -0.226 -0.057 -3.036 0.478 0.280 0.733 RESID 34 (L): -0.784 -0.022 -2.028 0.600 0.607 0.418 RESID 35 (T): 1.675 -0.221 -2.618 1.494 -0.378 0.044 RESID 36 (A): 1.275 -0.069 -2.856 0.614 -0.139 0.300 RESID 37 (L): -1.290 -0.131 -2.643 0.582 1.427 0.817 RESID 38 (R): -0.451 0.057 -3.074 -0.926 -0.125 0.684 RESID 39 (L): 2.285 0.312 -3.184 -1.374 0.356 0.663 RESID 40 (A): 1.868 -0.110 -3.837 0.209 0.224 0.945 RESID 41 (A): -2.073 -0.143 -3.153 -0.238 0.017 -0.160 RESID 42 (Y): 0.002 0.049 -3.077 0.512 1.533 -0.110 RESID 43 (A): 1.179 -0.061 -3.075 -0.330 0.648 0.660 RESID 44 (A): 0.671 -0.178 -3.154 0.017 -0.330 0.337 RESID 45 (N): -2.433 -0.241 ----- -0.048 -1.458 -0.358 RESID 46 (I): 1.445 -0.318 -2.150 0.427 0.015 0.123 RESID 47 (V): 3.155 -0.257 -2.175 2.530 -0.921 0.003 RESID 48 (N): -0.990 -0.204 ----- -0.344 2.152 -0.488 RESID 49 (V): -0.837 -0.149 -0.904 1.488 -0.177 -0.359 RESID 50 (S): -3.300 0.202 -1.013 0.673 -0.499 -0.078 RESID 51 (L): 2.749 -0.362 -0.921 1.270 -2.913 -0.210 RESID 52 (V): -0.049 -0.282 -4.195 0.145 0.638 -0.676 RESID 53 (K): -0.408 0.144 ----- -3.153 1.407 -0.374 RESID 54 (P): ----- -0.120 ----- 0.151 1.271 ----- RESID 55 (T): 0.673 -0.825 -3.745 1.590 -0.340 0.172 RESID 56 (V): 1.078 0.059 -1.881 -1.018 1.014 0.008 RESID 57 (Y): 4.262 0.012 -2.134 1.289 1.651 -0.130 RESID 58 (V): -0.315 0.258 -2.963 1.193 1.073 0.735 RESID 59 (Y): -0.634 0.161 -3.827 -0.348 0.833 0.304 RESID 60 (S): -0.037 0.037 -4.029 -0.735 0.535 0.366 RESID 61 (R): -0.475 0.169 -3.406 -2.000 -0.088 0.362 RESID 62 (V): -2.135 0.154 -3.598 -1.791 0.451 -0.399 RESID 63 (K): 0.108 0.062 -4.799 -1.818 -0.429 0.166 RESID 64 (N): 0.950 0.199 -4.154 -1.835 0.075 -0.484 DATA CS_STAT_INFO N RMS: 1.736 ppm Count: 55 Average Difference: -0.088 +/- 1.749 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 57 Average Difference: 0.102 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 3.123 ppm Count: 50 Average Difference: 2.993 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 56 Average Difference: -0.182 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 55 Average Difference: -0.186 +/- 0.826 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 55 Average Difference: -0.152 +/- 0.496 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 114.986 -1.294 RESID 9 (T): HA 4.213 4.213 4.577 -0.364 RESID 9 (T): C 172.757 172.757 175.154 -2.397 RESID 9 (T): CA 62.810 62.810 62.400 0.410 RESID 9 (T): CB 69.878 69.878 69.201 0.677 RESID 9 (T): H 7.930 7.930 8.545 -0.615 RESID 10 (G): N 110.842 110.842 108.932 1.910 RESID 10 (G): C 171.923 171.923 173.825 -1.902 RESID 10 (G): CA 46.099 46.099 44.571 1.528 RESID 10 (G): H 8.266 8.266 7.967 0.299 RESID 11 (T): N 113.754 113.754 118.192 -4.438 RESID 11 (T): HA 4.220 4.220 4.442 -0.222 RESID 11 (T): C 171.906 171.906 174.743 -2.837 RESID 11 (T): CA 62.721 62.721 62.841 -0.120 RESID 11 (T): CB 69.549 69.549 68.840 0.709 RESID 11 (T): H 7.753 7.753 7.961 -0.208 RESID 12 (L): N 123.669 123.669 124.351 -0.682 RESID 12 (L): HA 4.240 4.240 4.825 -0.585 RESID 12 (L): C 175.221 175.221 177.340 -2.119 RESID 12 (L): CA 56.799 56.799 55.294 1.505 RESID 12 (L): CB 42.536 42.536 41.804 0.732 RESID 12 (L): H 7.980 7.980 8.396 -0.416 RESID 13 (I): N 120.086 120.086 120.468 -0.382 RESID 13 (I): HA 3.913 3.913 4.078 -0.165 RESID 13 (I): C 173.425 173.425 177.480 -4.055 RESID 13 (I): CA 62.889 62.889 63.391 -0.502 RESID 13 (I): CB 38.249 38.249 38.445 -0.196 RESID 13 (I): H 7.861 7.861 7.768 0.093 RESID 14 (V): N 119.785 119.785 120.426 -0.641 RESID 14 (V): HA 3.790 3.790 3.785 0.005 RESID 14 (V): C 173.429 173.429 177.028 -3.599 RESID 14 (V): CA 64.409 64.409 65.330 -0.921 RESID 14 (V): CB 32.007 32.007 31.355 0.652 RESID 14 (V): H 7.549 7.549 8.029 -0.480 RESID 15 (N): N 119.567 119.567 115.910 3.657 RESID 15 (N): HA 4.549 4.549 4.632 -0.083 RESID 15 (N): C 173.619 173.619 177.062 -3.443 RESID 15 (N): CA 54.805 54.805 55.350 -0.545 RESID 15 (N): CB 38.824 38.824 38.344 0.480 RESID 15 (N): H 8.010 8.010 8.400 -0.390 RESID 16 (S): N 116.730 116.730 116.832 -0.102 RESID 16 (S): HA 4.177 4.177 4.401 -0.224 RESID 16 (S): CA 61.705 61.705 61.295 0.410 RESID 16 (S): CB 63.752 63.752 63.252 0.500 RESID 16 (S): H 8.039 8.039 7.474 0.565 RESID 17 (V): N 122.062 122.062 122.083 -0.021 RESID 17 (V): HA 3.677 3.677 3.802 -0.125 RESID 17 (V): C 174.474 174.474 177.575 -3.101 RESID 17 (V): CA 66.671 66.671 66.231 0.440 RESID 17 (V): CB 31.531 31.531 31.640 -0.109 RESID 17 (V): H 7.896 7.896 8.429 -0.533 RESID 18 (L): N 119.103 119.103 119.551 -0.448 RESID 18 (L): HA 3.998 3.998 4.139 -0.141 RESID 18 (L): C 175.511 175.511 178.229 -2.718 RESID 18 (L): CA 58.107 58.107 58.084 0.023 RESID 18 (L): CB 41.593 41.593 42.042 -0.449 RESID 18 (L): H 7.857 7.857 7.432 0.425 RESID 19 (L): N 118.291 118.291 119.246 -0.955 RESID 19 (L): HA 4.152 4.152 4.017 0.135 RESID 19 (L): C 175.156 175.156 178.921 -3.765 RESID 19 (L): CA 58.011 58.011 57.612 0.399 RESID 19 (L): CB 42.027 42.027 41.827 0.200 RESID 19 (L): H 7.745 7.745 7.418 0.327 RESID 20 (F): N 118.415 118.415 119.857 -1.442 RESID 20 (F): HA 4.188 4.188 4.087 0.101 RESID 20 (F): C 174.260 174.260 177.487 -3.227 RESID 20 (F): CA 61.626 61.626 62.051 -0.425 RESID 20 (F): CB 38.643 38.643 38.942 -0.299 RESID 20 (F): H 8.002 8.002 8.595 -0.593 RESID 21 (L): N 118.571 118.571 120.121 -1.550 RESID 21 (L): HA 3.797 3.797 4.102 -0.305 RESID 21 (L): C 175.324 175.324 178.451 -3.127 RESID 21 (L): CA 58.128 58.128 58.965 -0.837 RESID 21 (L): CB 41.957 41.957 41.855 0.102 RESID 21 (L): H 8.456 8.456 7.757 0.699 RESID 22 (A): N 120.775 120.775 121.133 -0.358 RESID 22 (A): HA 3.779 3.779 4.188 -0.409 RESID 22 (A): C 175.697 175.697 180.021 -4.324 RESID 22 (A): CA 55.721 55.721 54.692 1.029 RESID 22 (A): CB 17.788 17.788 18.226 -0.438 RESID 22 (A): H 8.353 8.353 7.550 0.803 RESID 23 (F): N 117.860 117.860 119.615 -1.755 RESID 23 (F): HA 4.108 4.108 4.186 -0.078 RESID 23 (F): C 173.859 173.859 176.969 -3.110 RESID 23 (F): CA 61.271 61.271 61.855 -0.584 RESID 23 (F): CB 38.853 38.853 39.691 -0.838 RESID 23 (F): H 8.121 8.121 8.338 -0.217 RESID 24 (V): N 119.181 119.181 119.665 -0.484 RESID 24 (V): HA 3.134 3.134 3.439 -0.305 RESID 24 (V): C 174.684 174.684 177.774 -3.090 RESID 24 (V): CA 67.419 67.419 67.420 -0.001 RESID 24 (V): CB 31.106 31.106 31.755 -0.649 RESID 24 (V): H 8.124 8.124 8.072 0.052 RESID 25 (V): N 119.215 119.215 116.527 2.688 RESID 25 (V): HA 3.324 3.324 3.543 -0.219 RESID 25 (V): C 174.244 174.244 177.684 -3.440 RESID 25 (V): CA 67.740 67.740 66.012 1.728 RESID 25 (V): CB 31.270 31.270 31.310 -0.040 RESID 25 (V): H 8.250 8.250 7.455 0.795 RESID 26 (F): N 119.875 119.875 119.421 0.454 RESID 26 (F): HA 3.900 3.900 4.153 -0.253 RESID 26 (F): C 175.371 175.371 177.833 -2.462 RESID 26 (F): CA 61.651 61.651 62.331 -0.680 RESID 26 (F): CB 38.760 38.760 38.966 -0.206 RESID 26 (F): H 8.413 8.413 7.332 1.081 RESID 27 (L): N 122.548 122.548 119.579 2.969 RESID 27 (L): HA 3.533 3.533 3.861 -0.328 RESID 27 (L): C 175.256 175.256 179.074 -3.818 RESID 27 (L): CA 58.211 58.211 57.831 0.380 RESID 27 (L): CB 41.564 41.564 41.472 0.092 RESID 27 (L): H 8.453 8.453 8.474 -0.021 RESID 28 (L): N 119.385 119.385 119.758 -0.373 RESID 28 (L): HA 3.799 3.799 3.907 -0.108 RESID 28 (L): C 175.881 175.881 179.288 -3.407 RESID 28 (L): CA 58.492 58.492 58.020 0.472 RESID 28 (L): CB 41.760 41.760 41.415 0.345 RESID 28 (L): H 8.248 8.248 8.408 -0.160 RESID 29 (V): N 118.515 118.515 117.702 0.813 RESID 29 (V): HA 3.319 3.319 3.803 -0.484 RESID 29 (V): C 174.734 174.734 177.771 -3.037 RESID 29 (V): CA 67.192 67.192 65.189 2.003 RESID 29 (V): CB 31.175 31.175 31.492 -0.318 RESID 29 (V): H 8.446 8.446 7.272 1.174 RESID 30 (T): N 117.313 117.313 117.081 0.232 RESID 30 (T): HA 3.432 3.432 3.861 -0.429 RESID 30 (T): CA 68.606 68.606 66.982 1.624 RESID 30 (T): CB 67.147 67.147 68.460 -1.313 RESID 30 (T): H 7.923 7.923 8.191 -0.268 RESID 31 (L): N 120.629 120.629 120.785 -0.156 RESID 31 (L): HA 3.858 3.858 3.945 -0.087 RESID 31 (L): C 177.164 177.164 178.564 -1.400 RESID 31 (L): CA 58.145 58.145 57.589 0.556 RESID 31 (L): CB 41.615 41.615 41.581 0.034 RESID 31 (L): H 8.382 8.382 8.088 0.294 RESID 32 (A): N 125.216 125.216 121.704 3.512 RESID 32 (A): HA 3.836 3.836 3.907 -0.071 RESID 32 (A): C 175.968 175.968 180.514 -4.546 RESID 32 (A): CA 55.918 55.918 54.794 1.124 RESID 32 (A): CB 17.802 17.802 18.127 -0.325 RESID 32 (A): H 8.517 8.517 7.657 0.860 RESID 33 (I): N 118.722 118.722 118.989 -0.267 RESID 33 (I): HA 3.481 3.481 3.541 -0.060 RESID 33 (I): C 175.004 175.004 178.047 -3.043 RESID 33 (I): CA 65.554 65.554 65.117 0.437 RESID 33 (I): CB 37.657 37.657 37.369 0.288 RESID 33 (I): H 8.288 8.288 7.602 0.686 RESID 34 (L): N 118.987 118.987 119.948 -0.961 RESID 34 (L): HA 3.893 3.893 3.923 -0.030 RESID 34 (L): C 176.439 176.439 178.436 -1.997 RESID 34 (L): CA 58.436 58.436 57.943 0.493 RESID 34 (L): CB 42.152 42.152 41.589 0.563 RESID 34 (L): H 8.493 8.493 8.128 0.365 RESID 35 (T): N 116.630 116.630 115.609 1.021 RESID 35 (T): HA 3.652 3.652 3.889 -0.237 RESID 35 (T): C 173.366 173.366 175.796 -2.430 RESID 35 (T): CA 68.153 68.153 66.265 1.888 RESID 35 (T): CB 68.162 68.162 68.054 0.108 RESID 35 (T): H 8.215 8.215 8.170 0.045 RESID 36 (A): N 124.667 124.667 123.225 1.442 RESID 36 (A): HA 3.864 3.864 3.939 -0.075 RESID 36 (A): C 176.510 176.510 179.166 -2.656 RESID 36 (A): CA 55.758 55.758 55.067 0.691 RESID 36 (A): CB 18.054 18.054 18.207 -0.153 RESID 36 (A): H 8.358 8.358 8.009 0.349 RESID 37 (L): N 116.565 116.565 117.975 -1.410 RESID 37 (L): HA 3.973 3.973 4.104 -0.131 RESID 37 (L): C 176.538 176.538 179.171 -2.633 RESID 37 (L): CA 57.853 57.853 57.281 0.572 RESID 37 (L): CB 42.018 42.018 40.596 1.423 RESID 37 (L): H 8.360 8.360 7.543 0.817 RESID 38 (R): N 119.392 119.392 119.779 -0.387 RESID 38 (R): HA 4.104 4.104 4.077 0.027 RESID 38 (R): C 176.208 176.208 179.350 -3.142 RESID 38 (R): CA 58.100 58.100 58.942 -0.842 RESID 38 (R): CB 29.502 29.502 29.629 -0.127 RESID 38 (R): H 8.082 8.082 7.405 0.677 RESID 39 (L): N 120.438 120.438 117.807 2.631 RESID 39 (L): HA 4.243 4.243 3.925 0.318 RESID 39 (L): C 175.702 175.702 178.777 -3.075 RESID 39 (L): CA 56.979 56.979 57.552 -0.573 RESID 39 (L): CB 41.893 41.893 41.155 0.738 RESID 39 (L): H 8.446 8.446 7.824 0.622 RESID 40 (A): N 122.512 122.512 121.056 1.456 RESID 40 (A): HA 3.975 3.975 4.049 -0.074 RESID 40 (A): C 175.838 175.838 179.500 -3.662 RESID 40 (A): CA 54.710 54.710 54.498 0.212 RESID 40 (A): CB 18.319 18.319 18.030 0.289 RESID 40 (A): H 8.321 8.321 7.517 0.804 RESID 41 (A): N 119.754 119.754 121.623 -1.869 RESID 41 (A): HA 4.024 4.024 4.175 -0.151 RESID 41 (A): C 176.517 176.517 179.656 -3.139 RESID 41 (A): CA 54.486 54.486 54.665 -0.179 RESID 41 (A): CB 18.468 18.468 18.535 -0.067 RESID 41 (A): H 8.038 8.038 8.181 -0.143 RESID 42 (Y): N 118.272 118.272 118.293 -0.021 RESID 42 (Y): HA 4.326 4.326 4.282 0.044 RESID 42 (Y): C 174.633 174.633 177.704 -3.071 RESID 42 (Y): CA 60.098 60.098 59.559 0.540 RESID 42 (Y): CB 38.936 38.936 37.443 1.493 RESID 42 (Y): H 7.814 7.814 7.971 -0.157 RESID 43 (A): N 122.908 122.908 121.845 1.063 RESID 43 (A): HA 4.111 4.111 4.208 -0.097 RESID 43 (A): C 175.241 175.241 178.347 -3.106 RESID 43 (A): CA 53.842 53.842 54.289 -0.447 RESID 43 (A): CB 18.427 18.427 17.628 0.799 RESID 43 (A): H 8.172 8.172 7.506 0.666 RESID 44 (A): N 119.906 119.906 119.074 0.832 RESID 44 (A): HA 4.051 4.051 4.227 -0.176 RESID 44 (A): C 175.092 175.092 178.246 -3.154 RESID 44 (A): CA 53.611 53.611 53.604 0.007 RESID 44 (A): CB 18.689 18.689 19.071 -0.382 RESID 44 (A): H 7.953 7.953 7.719 0.234 RESID 45 (N): N 114.984 114.984 117.068 -2.084 RESID 45 (N): HA 4.541 4.541 4.785 -0.244 RESID 45 (N): CA 54.506 54.506 54.715 -0.209 RESID 45 (N): CB 38.602 38.602 40.040 -1.438 RESID 45 (N): H 7.847 7.847 8.331 -0.484 RESID 46 (I): N 119.155 119.155 116.749 2.406 RESID 46 (I): HA 4.033 4.033 4.325 -0.292 RESID 46 (I): C 173.344 173.344 175.290 -1.946 RESID 46 (I): CA 62.357 62.357 61.644 0.713 RESID 46 (I): CB 38.657 38.657 38.397 0.260 RESID 46 (I): H 7.790 7.790 7.601 0.189 RESID 47 (V): N 117.526 117.526 119.009 -1.483 RESID 47 (V): HA 4.133 4.133 4.322 -0.189 RESID 47 (V): C 172.672 172.672 174.901 -2.229 RESID 47 (V): CA 62.149 62.149 59.862 2.287 RESID 47 (V): CB 32.807 32.807 34.991 -2.184 RESID 47 (V): H 7.582 7.582 7.689 -0.107 RESID 48 (N): N 120.091 120.091 122.038 -1.947 RESID 48 (N): HA 4.658 4.658 4.855 -0.197 RESID 48 (N): CA 53.478 53.478 53.237 0.241 RESID 48 (N): CB 38.573 38.573 37.412 1.161 RESID 48 (N): H 8.053 8.053 8.527 -0.474 RESID 49 (V): N 118.854 118.854 121.251 -2.397 RESID 49 (V): HA 4.133 4.133 4.214 -0.081 RESID 49 (V): C 172.595 172.595 174.090 -1.495 RESID 49 (V): CA 62.049 62.049 60.992 1.057 RESID 49 (V): CB 33.271 33.271 34.707 -1.436 RESID 49 (V): H 7.685 7.685 7.847 -0.162 RESID 50 (S): N 118.689 118.689 120.550 -1.861 RESID 50 (S): HA 4.466 4.466 4.257 0.209 RESID 50 (S): C 171.430 171.430 172.566 -1.136 RESID 50 (S): CA 58.128 58.128 57.382 0.746 RESID 50 (S): CB 63.916 63.916 64.487 -0.571 RESID 50 (S): H 8.075 8.075 8.013 0.062 RESID 51 (L): N 123.536 123.536 119.494 4.042 RESID 51 (L): HA 4.305 4.305 4.625 -0.320 RESID 51 (L): C 174.110 174.110 175.166 -1.056 RESID 51 (L): CA 55.145 55.145 54.493 0.652 RESID 51 (L): CB 42.674 42.674 43.953 -1.279 RESID 51 (L): H 7.991 7.991 7.664 0.327 RESID 52 (V): N 119.649 119.649 118.361 1.288 RESID 52 (V): HA 3.992 3.992 4.328 -0.336 RESID 52 (V): C 172.476 172.476 176.768 -4.292 RESID 52 (V): CA 62.772 62.772 62.964 -0.192 RESID 52 (V): CB 33.066 33.066 32.706 0.360 RESID 52 (V): H 7.536 7.536 8.208 -0.672 RESID 53 (K): N 122.004 122.004 122.306 -0.302 RESID 53 (K): HA 4.354 4.354 4.199 0.155 RESID 53 (K): CA 56.567 56.567 60.166 -3.599 RESID 53 (K): CB 31.689 31.689 29.943 1.746 RESID 53 (K): H 8.038 8.038 8.524 -0.486 RESID 54 (P): HA 4.353 4.353 4.513 -0.160 RESID 54 (P): CA 65.103 65.103 64.942 0.161 RESID 54 (P): CB 32.193 32.193 30.962 1.231 RESID 55 (T): N 111.485 111.485 111.285 0.200 RESID 55 (T): HA 3.910 3.910 4.735 -0.825 RESID 55 (T): C 172.822 172.822 176.312 -3.490 RESID 55 (T): CA 65.030 65.030 63.212 1.818 RESID 55 (T): CB 68.882 68.882 68.995 -0.113 RESID 55 (T): H 7.722 7.722 7.509 0.213 RESID 56 (V): N 121.165 121.165 120.461 0.704 RESID 56 (V): HA 3.772 3.772 3.718 0.054 RESID 56 (V): C 174.904 174.904 176.762 -1.858 RESID 56 (V): CA 64.971 64.971 66.086 -1.115 RESID 56 (V): CB 31.989 31.989 31.209 0.780 RESID 56 (V): H 7.597 7.597 7.606 -0.009 RESID 57 (Y): N 122.177 122.177 117.692 4.485 RESID 57 (Y): HA 4.227 4.227 4.212 0.015 RESID 57 (Y): C 174.969 174.969 177.205 -2.236 RESID 57 (Y): CA 60.755 60.755 59.776 0.979 RESID 57 (Y): CB 38.453 38.453 37.069 1.384 RESID 57 (Y): H 7.964 7.964 7.935 0.029 RESID 58 (V): N 119.069 119.069 118.892 0.177 RESID 58 (V): HA 3.529 3.529 3.359 0.170 RESID 58 (V): C 174.250 174.250 177.358 -3.108 RESID 58 (V): CA 66.223 66.223 65.292 0.931 RESID 58 (V): CB 31.803 31.803 30.746 1.057 RESID 58 (V): H 8.018 8.018 7.247 0.771 RESID 59 (Y): N 120.360 120.360 121.276 -0.916 RESID 59 (Y): HA 4.115 4.115 3.994 0.121 RESID 59 (Y): C 173.899 173.899 178.070 -4.171 RESID 59 (Y): CA 60.929 60.929 61.054 -0.125 RESID 59 (Y): CB 38.602 38.602 37.783 0.819 RESID 59 (Y): H 8.142 8.142 7.821 0.321 RESID 60 (S): N 113.480 113.480 113.164 0.316 RESID 60 (S): HA 3.979 3.979 4.009 -0.030 RESID 60 (S): C 172.887 172.887 176.783 -3.896 RESID 60 (S): CA 60.987 60.987 60.399 0.588 RESID 60 (S): CB 63.267 63.267 62.767 0.500 RESID 60 (S): H 8.057 8.057 7.695 0.362 RESID 61 (R): N 120.962 120.962 122.129 -1.167 RESID 61 (R): HA 4.103 4.103 3.958 0.145 RESID 61 (R): C 175.399 175.399 178.634 -3.235 RESID 61 (R): CA 57.427 57.427 59.484 -2.057 RESID 61 (R): CB 30.008 30.008 30.301 -0.293 RESID 61 (R): H 7.606 7.606 7.351 0.255 RESID 62 (V): N 117.852 117.852 115.785 2.067 RESID 62 (V): HA 3.805 3.805 3.690 0.115 RESID 62 (V): C 174.155 174.155 177.262 -3.107 RESID 62 (V): CA 64.458 64.458 66.085 -1.627 RESID 62 (V): CB 31.969 31.969 31.460 0.509 RESID 62 (V): H 7.848 7.848 8.138 -0.290 RESID 63 (K): N 119.254 119.254 120.037 -0.783 RESID 63 (K): HA 4.051 4.051 3.975 0.076 RESID 63 (K): C 173.615 173.615 178.195 -4.580 RESID 63 (K): CA 56.727 56.727 58.503 -1.776 RESID 63 (K): CB 32.105 32.105 32.468 -0.363 RESID 63 (K): H 7.759 7.759 7.471 0.288 RESID 64 (N): N 117.696 117.696 116.471 1.225 RESID 64 (N): HA 4.642 4.642 4.486 0.156 RESID 64 (N): C 171.750 171.750 175.763 -4.013 RESID 64 (N): CA 53.313 53.313 54.790 -1.477 RESID 64 (N): CB 39.260 39.260 39.352 -0.092 RESID 64 (N): H 7.615 7.615 7.973 -0.358 N HA C CA CB H RESID 10 (G): 1.910 ----- -1.902 1.528 ----- 0.299 RESID 11 (T): -4.438 -0.222 -2.837 -0.120 0.709 -0.208 RESID 12 (L): -0.682 -0.585 -2.119 1.505 0.732 -0.416 RESID 13 (I): -0.382 -0.165 -4.055 -0.502 -0.196 0.093 RESID 14 (V): -0.641 0.005 -3.599 -0.921 0.652 -0.480 RESID 15 (N): 3.657 -0.083 -3.443 -0.545 0.480 -0.390 RESID 16 (S): -0.102 -0.224 ----- 0.410 0.500 0.565 RESID 17 (V): -0.021 -0.125 -3.101 0.440 -0.109 -0.533 RESID 18 (L): -0.448 -0.141 -2.718 0.023 -0.449 0.425 RESID 19 (L): -0.955 0.135 -3.765 0.399 0.200 0.327 RESID 20 (F): -1.442 0.101 -3.227 -0.425 -0.299 -0.593 RESID 21 (L): -1.550 -0.305 -3.127 -0.837 0.102 0.699 RESID 22 (A): -0.358 -0.409 -4.324 1.029 -0.438 0.803 RESID 23 (F): -1.755 -0.078 -3.110 -0.584 -0.838 -0.217 RESID 24 (V): -0.484 -0.305 -3.090 -0.001 -0.649 0.052 RESID 25 (V): 2.688 -0.219 -3.440 1.728 -0.040 0.795 RESID 26 (F): 0.454 -0.253 -2.462 -0.680 -0.206 1.081 RESID 27 (L): 2.969 -0.328 -3.818 0.380 0.092 -0.021 RESID 28 (L): -0.373 -0.108 -3.407 0.472 0.345 -0.160 RESID 29 (V): 0.813 -0.484 -3.037 2.003 -0.318 1.174 RESID 30 (T): 0.232 -0.429 ----- 1.624 -1.313 -0.268 RESID 31 (L): -0.156 -0.087 -1.400 0.556 0.034 0.294 RESID 32 (A): 3.512 -0.071 -4.546 1.124 -0.325 0.860 RESID 33 (I): -0.267 -0.060 -3.043 0.437 0.288 0.686 RESID 34 (L): -0.961 -0.030 -1.997 0.493 0.563 0.365 RESID 35 (T): 1.021 -0.237 -2.430 1.888 0.108 0.045 RESID 36 (A): 1.442 -0.075 -2.656 0.691 -0.153 0.349 RESID 37 (L): -1.410 -0.131 -2.633 0.572 1.423 0.817 RESID 38 (R): -0.387 0.027 -3.142 -0.842 -0.127 0.677 RESID 39 (L): 2.631 0.318 -3.075 -0.573 0.738 0.622 RESID 40 (A): 1.456 -0.074 -3.662 0.212 0.289 0.804 RESID 41 (A): -1.869 -0.151 -3.139 -0.179 -0.067 -0.143 RESID 42 (Y): -0.021 0.044 -3.071 0.540 1.493 -0.157 RESID 43 (A): 1.063 -0.097 -3.106 -0.447 0.799 0.666 RESID 44 (A): 0.832 -0.176 -3.154 0.007 -0.382 0.234 RESID 45 (N): -2.084 -0.244 ----- -0.209 -1.438 -0.484 RESID 46 (I): 2.406 -0.292 -1.946 0.713 0.260 0.189 RESID 47 (V): -1.483 -0.189 -2.229 2.287 -2.184 -0.107 RESID 48 (N): -1.947 -0.197 ----- 0.241 1.161 -0.474 RESID 49 (V): -2.397 -0.081 -1.495 1.057 -1.436 -0.162 RESID 50 (S): -1.861 0.209 -1.136 0.746 -0.571 0.062 RESID 51 (L): 4.042 -0.320 -1.056 0.652 -1.279 0.327 RESID 52 (V): 1.288 -0.336 -4.292 -0.192 0.360 -0.672 RESID 53 (K): -0.302 0.155 ----- -3.599 1.746 -0.486 RESID 54 (P): ----- -0.160 ----- 0.161 1.231 ----- RESID 55 (T): 0.200 -0.825 -3.490 1.818 -0.113 0.213 RESID 56 (V): 0.704 0.054 -1.858 -1.115 0.780 -0.009 RESID 57 (Y): 4.485 0.015 -2.236 0.979 1.384 0.029 RESID 58 (V): 0.177 0.170 -3.108 0.931 1.057 0.771 RESID 59 (Y): -0.916 0.121 -4.171 -0.125 0.819 0.321 RESID 60 (S): 0.316 -0.030 -3.896 0.588 0.500 0.362 RESID 61 (R): -1.167 0.145 -3.235 -2.057 -0.293 0.255 RESID 62 (V): 2.067 0.115 -3.107 -1.627 0.509 -0.290 RESID 63 (K): -0.783 0.076 -4.580 -1.776 -0.363 0.288 RESID 64 (N): 1.225 0.156 -4.013 -1.477 -0.092 -0.358 DATA CS_STAT_INFO N RMS: 1.765 ppm Count: 55 Average Difference: -0.157 +/- 1.774 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 57 Average Difference: 0.113 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 3.115 ppm Count: 50 Average Difference: 2.998 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 56 Average Difference: -0.175 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 0.790 ppm Count: 55 Average Difference: -0.115 +/- 0.789 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 55 Average Difference: -0.151 +/- 0.478 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 115.560 -1.868 RESID 9 (T): HA 4.213 4.213 4.569 -0.356 RESID 9 (T): C 172.757 172.757 175.119 -2.362 RESID 9 (T): CA 62.810 62.810 62.486 0.324 RESID 9 (T): CB 69.878 69.878 69.281 0.597 RESID 9 (T): H 7.930 7.930 8.625 -0.695 RESID 10 (G): N 110.842 110.842 110.040 0.802 RESID 10 (G): C 171.923 171.923 173.740 -1.817 RESID 10 (G): CA 46.099 46.099 44.590 1.510 RESID 10 (G): H 8.266 8.266 7.941 0.325 RESID 11 (T): N 113.754 113.754 117.823 -4.069 RESID 11 (T): HA 4.220 4.220 4.458 -0.238 RESID 11 (T): C 171.906 171.906 174.842 -2.936 RESID 11 (T): CA 62.721 62.721 63.059 -0.338 RESID 11 (T): CB 69.549 69.549 68.592 0.957 RESID 11 (T): H 7.753 7.753 7.995 -0.242 RESID 12 (L): N 123.669 123.669 123.842 -0.173 RESID 12 (L): HA 4.240 4.240 4.877 -0.637 RESID 12 (L): C 175.221 175.221 177.470 -2.249 RESID 12 (L): CA 56.799 56.799 55.213 1.586 RESID 12 (L): CB 42.536 42.536 42.203 0.333 RESID 12 (L): H 7.980 7.980 8.271 -0.291 RESID 13 (I): N 120.086 120.086 121.527 -1.441 RESID 13 (I): HA 3.913 3.913 4.027 -0.114 RESID 13 (I): C 173.425 173.425 176.536 -3.111 RESID 13 (I): CA 62.889 62.889 63.238 -0.349 RESID 13 (I): CB 38.249 38.249 38.172 0.077 RESID 13 (I): H 7.861 7.861 7.643 0.218 RESID 14 (V): N 119.785 119.785 117.954 1.831 RESID 14 (V): HA 3.790 3.790 3.802 -0.012 RESID 14 (V): C 173.429 173.429 177.599 -4.170 RESID 14 (V): CA 64.409 64.409 65.224 -0.815 RESID 14 (V): CB 32.007 32.007 31.174 0.833 RESID 14 (V): H 7.549 7.549 8.060 -0.511 RESID 15 (N): N 119.567 119.567 116.950 2.617 RESID 15 (N): HA 4.549 4.549 4.594 -0.045 RESID 15 (N): C 173.619 173.619 177.098 -3.479 RESID 15 (N): CA 54.805 54.805 55.697 -0.891 RESID 15 (N): CB 38.824 38.824 38.205 0.619 RESID 15 (N): H 8.010 8.010 8.534 -0.524 RESID 16 (S): N 116.730 116.730 116.483 0.247 RESID 16 (S): HA 4.177 4.177 4.417 -0.240 RESID 16 (S): CA 61.705 61.705 61.108 0.597 RESID 16 (S): CB 63.752 63.752 63.369 0.383 RESID 16 (S): H 8.039 8.039 7.450 0.589 RESID 17 (V): N 122.062 122.062 122.500 -0.438 RESID 17 (V): HA 3.677 3.677 3.841 -0.164 RESID 17 (V): C 174.474 174.474 176.949 -2.475 RESID 17 (V): CA 66.671 66.671 65.844 0.827 RESID 17 (V): CB 31.531 31.531 32.043 -0.512 RESID 17 (V): H 7.896 7.896 8.140 -0.244 RESID 18 (L): N 119.103 119.103 120.115 -1.012 RESID 18 (L): HA 3.998 3.998 4.261 -0.263 RESID 18 (L): C 175.511 175.511 178.017 -2.506 RESID 18 (L): CA 58.107 58.107 57.971 0.136 RESID 18 (L): CB 41.593 41.593 42.160 -0.567 RESID 18 (L): H 7.857 7.857 7.428 0.429 RESID 19 (L): N 118.291 118.291 120.368 -2.077 RESID 19 (L): HA 4.152 4.152 4.183 -0.031 RESID 19 (L): C 175.156 175.156 178.889 -3.733 RESID 19 (L): CA 58.011 58.011 57.561 0.450 RESID 19 (L): CB 42.027 42.027 40.937 1.091 RESID 19 (L): H 7.745 7.745 7.550 0.195 RESID 20 (F): N 118.415 118.415 119.585 -1.170 RESID 20 (F): HA 4.188 4.188 4.108 0.080 RESID 20 (F): C 174.260 174.260 177.600 -3.340 RESID 20 (F): CA 61.626 61.626 62.301 -0.675 RESID 20 (F): CB 38.643 38.643 38.758 -0.115 RESID 20 (F): H 8.002 8.002 8.560 -0.558 RESID 21 (L): N 118.571 118.571 119.998 -1.427 RESID 21 (L): HA 3.797 3.797 4.045 -0.248 RESID 21 (L): C 175.324 175.324 178.461 -3.137 RESID 21 (L): CA 58.128 58.128 59.111 -0.983 RESID 21 (L): CB 41.957 41.957 41.868 0.089 RESID 21 (L): H 8.456 8.456 7.711 0.745 RESID 22 (A): N 120.775 120.775 120.783 -0.008 RESID 22 (A): HA 3.779 3.779 4.082 -0.303 RESID 22 (A): C 175.697 175.697 180.029 -4.332 RESID 22 (A): CA 55.721 55.721 54.656 1.065 RESID 22 (A): CB 17.788 17.788 18.250 -0.462 RESID 22 (A): H 8.353 8.353 7.557 0.796 RESID 23 (F): N 117.860 117.860 119.911 -2.051 RESID 23 (F): HA 4.108 4.108 4.353 -0.245 RESID 23 (F): C 173.859 173.859 177.005 -3.146 RESID 23 (F): CA 61.271 61.271 61.865 -0.594 RESID 23 (F): CB 38.853 38.853 39.682 -0.829 RESID 23 (F): H 8.121 8.121 8.230 -0.109 RESID 24 (V): N 119.181 119.181 119.688 -0.507 RESID 24 (V): HA 3.134 3.134 3.495 -0.361 RESID 24 (V): C 174.684 174.684 177.828 -3.144 RESID 24 (V): CA 67.419 67.419 67.233 0.186 RESID 24 (V): CB 31.106 31.106 31.656 -0.550 RESID 24 (V): H 8.124 8.124 8.479 -0.355 RESID 25 (V): N 119.215 119.215 117.010 2.205 RESID 25 (V): HA 3.324 3.324 3.584 -0.260 RESID 25 (V): C 174.244 174.244 177.493 -3.249 RESID 25 (V): CA 67.740 67.740 64.983 2.757 RESID 25 (V): CB 31.270 31.270 30.371 0.899 RESID 25 (V): H 8.250 8.250 7.504 0.746 RESID 26 (F): N 119.875 119.875 119.541 0.334 RESID 26 (F): HA 3.900 3.900 4.139 -0.239 RESID 26 (F): C 175.371 175.371 178.220 -2.849 RESID 26 (F): CA 61.651 61.651 61.561 0.090 RESID 26 (F): CB 38.760 38.760 38.545 0.215 RESID 26 (F): H 8.413 8.413 7.204 1.209 RESID 27 (L): N 122.548 122.548 119.470 3.078 RESID 27 (L): HA 3.533 3.533 3.849 -0.316 RESID 27 (L): C 175.256 175.256 178.945 -3.689 RESID 27 (L): CA 58.211 58.211 57.700 0.511 RESID 27 (L): CB 41.564 41.564 41.379 0.185 RESID 27 (L): H 8.453 8.453 8.297 0.156 RESID 28 (L): N 119.385 119.385 119.795 -0.410 RESID 28 (L): HA 3.799 3.799 3.862 -0.063 RESID 28 (L): C 175.881 175.881 179.219 -3.338 RESID 28 (L): CA 58.492 58.492 58.078 0.414 RESID 28 (L): CB 41.760 41.760 41.418 0.342 RESID 28 (L): H 8.248 8.248 8.393 -0.145 RESID 29 (V): N 118.515 118.515 117.404 1.111 RESID 29 (V): HA 3.319 3.319 3.671 -0.352 RESID 29 (V): C 174.734 174.734 177.636 -2.902 RESID 29 (V): CA 67.192 67.192 66.236 0.956 RESID 29 (V): CB 31.175 31.175 32.013 -0.838 RESID 29 (V): H 8.446 8.446 7.407 1.039 RESID 30 (T): N 117.313 117.313 116.569 0.744 RESID 30 (T): HA 3.432 3.432 3.912 -0.480 RESID 30 (T): CA 68.606 68.606 66.615 1.990 RESID 30 (T): CB 67.147 67.147 68.326 -1.179 RESID 30 (T): H 7.923 7.923 8.062 -0.139 RESID 31 (L): N 120.629 120.629 120.964 -0.335 RESID 31 (L): HA 3.858 3.858 3.910 -0.052 RESID 31 (L): C 177.164 177.164 178.449 -1.285 RESID 31 (L): CA 58.145 58.145 57.815 0.330 RESID 31 (L): CB 41.615 41.615 41.543 0.072 RESID 31 (L): H 8.382 8.382 7.945 0.437 RESID 32 (A): N 125.216 125.216 121.613 3.603 RESID 32 (A): HA 3.836 3.836 3.915 -0.079 RESID 32 (A): C 175.968 175.968 180.522 -4.554 RESID 32 (A): CA 55.918 55.918 54.842 1.076 RESID 32 (A): CB 17.802 17.802 18.134 -0.332 RESID 32 (A): H 8.517 8.517 7.568 0.949 RESID 33 (I): N 118.722 118.722 118.951 -0.229 RESID 33 (I): HA 3.481 3.481 3.554 -0.073 RESID 33 (I): C 175.004 175.004 178.045 -3.041 RESID 33 (I): CA 65.554 65.554 65.084 0.470 RESID 33 (I): CB 37.657 37.657 37.395 0.262 RESID 33 (I): H 8.288 8.288 7.559 0.729 RESID 34 (L): N 118.987 118.987 119.682 -0.695 RESID 34 (L): HA 3.893 3.893 3.917 -0.024 RESID 34 (L): C 176.439 176.439 178.543 -2.104 RESID 34 (L): CA 58.436 58.436 57.848 0.588 RESID 34 (L): CB 42.152 42.152 41.555 0.597 RESID 34 (L): H 8.493 8.493 8.078 0.415 RESID 35 (T): N 116.630 116.630 114.864 1.766 RESID 35 (T): HA 3.652 3.652 3.896 -0.244 RESID 35 (T): C 173.366 173.366 176.033 -2.667 RESID 35 (T): CA 68.153 68.153 66.755 1.398 RESID 35 (T): CB 68.162 68.162 68.524 -0.362 RESID 35 (T): H 8.215 8.215 8.180 0.035 RESID 36 (A): N 124.667 124.667 123.425 1.242 RESID 36 (A): HA 3.864 3.864 3.940 -0.076 RESID 36 (A): C 176.510 176.510 179.444 -2.934 RESID 36 (A): CA 55.758 55.758 55.128 0.630 RESID 36 (A): CB 18.054 18.054 18.137 -0.083 RESID 36 (A): H 8.358 8.358 8.069 0.289 RESID 37 (L): N 116.565 116.565 117.829 -1.264 RESID 37 (L): HA 3.973 3.973 4.112 -0.139 RESID 37 (L): C 176.538 176.538 179.171 -2.633 RESID 37 (L): CA 57.853 57.853 57.250 0.603 RESID 37 (L): CB 42.018 42.018 40.608 1.410 RESID 37 (L): H 8.360 8.360 7.551 0.809 RESID 38 (R): N 119.392 119.392 119.905 -0.513 RESID 38 (R): HA 4.104 4.104 4.056 0.048 RESID 38 (R): C 176.208 176.208 179.267 -3.059 RESID 38 (R): CA 58.100 58.100 58.985 -0.885 RESID 38 (R): CB 29.502 29.502 29.613 -0.111 RESID 38 (R): H 8.082 8.082 7.401 0.681 RESID 39 (L): N 120.438 120.438 118.288 2.150 RESID 39 (L): HA 4.243 4.243 3.904 0.339 RESID 39 (L): C 175.702 175.702 178.740 -3.038 RESID 39 (L): CA 56.979 56.979 58.387 -1.408 RESID 39 (L): CB 41.893 41.893 41.474 0.419 RESID 39 (L): H 8.446 8.446 7.778 0.668 RESID 40 (A): N 122.512 122.512 120.744 1.768 RESID 40 (A): HA 3.975 3.975 4.082 -0.107 RESID 40 (A): C 175.838 175.838 179.134 -3.296 RESID 40 (A): CA 54.710 54.710 54.605 0.105 RESID 40 (A): CB 18.319 18.319 17.857 0.462 RESID 40 (A): H 8.321 8.321 7.391 0.930 RESID 41 (A): N 119.754 119.754 121.459 -1.705 RESID 41 (A): HA 4.024 4.024 4.188 -0.164 RESID 41 (A): C 176.517 176.517 179.661 -3.144 RESID 41 (A): CA 54.486 54.486 54.652 -0.166 RESID 41 (A): CB 18.468 18.468 18.670 -0.202 RESID 41 (A): H 8.038 8.038 8.148 -0.110 RESID 42 (Y): N 118.272 118.272 118.502 -0.230 RESID 42 (Y): HA 4.326 4.326 4.285 0.041 RESID 42 (Y): C 174.633 174.633 177.993 -3.360 RESID 42 (Y): CA 60.098 60.098 59.520 0.578 RESID 42 (Y): CB 38.936 38.936 37.363 1.573 RESID 42 (Y): H 7.814 7.814 7.903 -0.089 RESID 43 (A): N 122.908 122.908 121.173 1.735 RESID 43 (A): HA 4.111 4.111 4.205 -0.094 RESID 43 (A): C 175.241 175.241 177.881 -2.640 RESID 43 (A): CA 53.842 53.842 53.923 -0.081 RESID 43 (A): CB 18.427 18.427 17.875 0.552 RESID 43 (A): H 8.172 8.172 7.506 0.666 RESID 44 (A): N 119.906 119.906 119.180 0.726 RESID 44 (A): HA 4.051 4.051 4.247 -0.196 RESID 44 (A): C 175.092 175.092 178.243 -3.151 RESID 44 (A): CA 53.611 53.611 53.614 -0.003 RESID 44 (A): CB 18.689 18.689 19.084 -0.395 RESID 44 (A): H 7.953 7.953 7.718 0.235 RESID 45 (N): N 114.984 114.984 117.105 -2.121 RESID 45 (N): HA 4.541 4.541 4.801 -0.260 RESID 45 (N): CA 54.506 54.506 54.928 -0.422 RESID 45 (N): CB 38.602 38.602 39.682 -1.080 RESID 45 (N): H 7.847 7.847 8.346 -0.499 RESID 46 (I): N 119.155 119.155 116.890 2.265 RESID 46 (I): HA 4.033 4.033 4.306 -0.273 RESID 46 (I): C 173.344 173.344 175.404 -2.060 RESID 46 (I): CA 62.357 62.357 61.866 0.491 RESID 46 (I): CB 38.657 38.657 38.316 0.341 RESID 46 (I): H 7.790 7.790 7.647 0.143 RESID 47 (V): N 117.526 117.526 117.470 0.056 RESID 47 (V): HA 4.133 4.133 4.391 -0.258 RESID 47 (V): C 172.672 172.672 175.221 -2.549 RESID 47 (V): CA 62.149 62.149 59.839 2.310 RESID 47 (V): CB 32.807 32.807 34.114 -1.307 RESID 47 (V): H 7.582 7.582 7.523 0.059 RESID 48 (N): N 120.091 120.091 121.507 -1.416 RESID 48 (N): HA 4.658 4.658 4.863 -0.205 RESID 48 (N): CA 53.478 53.478 53.581 -0.103 RESID 48 (N): CB 38.573 38.573 37.145 1.428 RESID 48 (N): H 8.053 8.053 8.656 -0.603 RESID 49 (V): N 118.854 118.854 119.722 -0.868 RESID 49 (V): HA 4.133 4.133 4.239 -0.106 RESID 49 (V): C 172.595 172.595 174.036 -1.441 RESID 49 (V): CA 62.049 62.049 61.355 0.694 RESID 49 (V): CB 33.271 33.271 34.425 -1.154 RESID 49 (V): H 7.685 7.685 7.918 -0.233 RESID 50 (S): N 118.689 118.689 120.070 -1.381 RESID 50 (S): HA 4.466 4.466 4.175 0.291 RESID 50 (S): C 171.430 171.430 172.526 -1.096 RESID 50 (S): CA 58.128 58.128 57.446 0.682 RESID 50 (S): CB 63.916 63.916 64.300 -0.384 RESID 50 (S): H 8.075 8.075 8.112 -0.037 RESID 51 (L): N 123.536 123.536 119.366 4.170 RESID 51 (L): HA 4.305 4.305 4.618 -0.313 RESID 51 (L): C 174.110 174.110 175.518 -1.408 RESID 51 (L): CA 55.145 55.145 54.458 0.687 RESID 51 (L): CB 42.674 42.674 44.886 -2.212 RESID 51 (L): H 7.991 7.991 7.738 0.253 RESID 52 (V): N 119.649 119.649 119.331 0.318 RESID 52 (V): HA 3.992 3.992 4.318 -0.326 RESID 52 (V): C 172.476 172.476 176.815 -4.339 RESID 52 (V): CA 62.772 62.772 63.337 -0.565 RESID 52 (V): CB 33.066 33.066 32.309 0.757 RESID 52 (V): H 7.536 7.536 8.424 -0.888 RESID 53 (K): N 122.004 122.004 122.487 -0.483 RESID 53 (K): HA 4.354 4.354 4.184 0.170 RESID 53 (K): CA 56.567 56.567 60.014 -3.447 RESID 53 (K): CB 31.689 31.689 29.902 1.787 RESID 53 (K): H 8.038 8.038 8.483 -0.445 RESID 54 (P): HA 4.353 4.353 4.456 -0.103 RESID 54 (P): CA 65.103 65.103 64.868 0.235 RESID 54 (P): CB 32.193 32.193 30.974 1.219 RESID 55 (T): N 111.485 111.485 109.731 1.754 RESID 55 (T): HA 3.910 3.910 4.807 -0.897 RESID 55 (T): C 172.822 172.822 176.802 -3.980 RESID 55 (T): CA 65.030 65.030 63.062 1.968 RESID 55 (T): CB 68.882 68.882 69.459 -0.577 RESID 55 (T): H 7.722 7.722 7.622 0.100 RESID 56 (V): N 121.165 121.165 121.111 0.054 RESID 56 (V): HA 3.772 3.772 3.712 0.060 RESID 56 (V): C 174.904 174.904 176.898 -1.994 RESID 56 (V): CA 64.971 64.971 66.190 -1.219 RESID 56 (V): CB 31.989 31.989 30.931 1.058 RESID 56 (V): H 7.597 7.597 7.755 -0.158 RESID 57 (Y): N 122.177 122.177 118.653 3.524 RESID 57 (Y): HA 4.227 4.227 4.228 -0.001 RESID 57 (Y): C 174.969 174.969 177.404 -2.435 RESID 57 (Y): CA 60.755 60.755 59.747 1.008 RESID 57 (Y): CB 38.453 38.453 36.753 1.700 RESID 57 (Y): H 7.964 7.964 8.032 -0.068 RESID 58 (V): N 119.069 119.069 119.281 -0.212 RESID 58 (V): HA 3.529 3.529 3.346 0.183 RESID 58 (V): C 174.250 174.250 177.128 -2.878 RESID 58 (V): CA 66.223 66.223 64.706 1.517 RESID 58 (V): CB 31.803 31.803 30.724 1.079 RESID 58 (V): H 8.018 8.018 7.315 0.703 RESID 59 (Y): N 120.360 120.360 120.768 -0.408 RESID 59 (Y): HA 4.115 4.115 4.006 0.109 RESID 59 (Y): C 173.899 173.899 177.760 -3.861 RESID 59 (Y): CA 60.929 60.929 61.101 -0.172 RESID 59 (Y): CB 38.602 38.602 37.819 0.783 RESID 59 (Y): H 8.142 8.142 7.844 0.298 RESID 60 (S): N 113.480 113.480 112.983 0.497 RESID 60 (S): HA 3.979 3.979 4.090 -0.111 RESID 60 (S): C 172.887 172.887 176.746 -3.859 RESID 60 (S): CA 60.987 60.987 60.812 0.175 RESID 60 (S): CB 63.267 63.267 62.761 0.506 RESID 60 (S): H 8.057 8.057 7.657 0.400 RESID 61 (R): N 120.962 120.962 121.651 -0.689 RESID 61 (R): HA 4.103 4.103 4.039 0.064 RESID 61 (R): C 175.399 175.399 178.767 -3.368 RESID 61 (R): CA 57.427 57.427 59.006 -1.579 RESID 61 (R): CB 30.008 30.008 30.015 -0.007 RESID 61 (R): H 7.606 7.606 7.390 0.216 RESID 62 (V): N 117.852 117.852 116.838 1.014 RESID 62 (V): HA 3.805 3.805 3.835 -0.030 RESID 62 (V): C 174.155 174.155 177.024 -2.869 RESID 62 (V): CA 64.458 64.458 65.416 -0.958 RESID 62 (V): CB 31.969 31.969 30.949 1.020 RESID 62 (V): H 7.848 7.848 8.228 -0.380 RESID 63 (K): N 119.254 119.254 119.917 -0.663 RESID 63 (K): HA 4.051 4.051 4.054 -0.003 RESID 63 (K): C 173.615 173.615 178.084 -4.469 RESID 63 (K): CA 56.727 56.727 58.374 -1.647 RESID 63 (K): CB 32.105 32.105 32.339 -0.234 RESID 63 (K): H 7.759 7.759 7.490 0.269 RESID 64 (N): N 117.696 117.696 116.729 0.967 RESID 64 (N): HA 4.642 4.642 4.575 0.067 RESID 64 (N): C 171.750 171.750 175.855 -4.105 RESID 64 (N): CA 53.313 53.313 54.578 -1.265 RESID 64 (N): CB 39.260 39.260 39.043 0.217 RESID 64 (N): H 7.615 7.615 8.084 -0.469 N HA C CA CB H RESID 10 (G): 0.802 ----- -1.817 1.510 ----- 0.325 RESID 11 (T): -4.069 -0.238 -2.936 -0.338 0.957 -0.242 RESID 12 (L): -0.173 -0.637 -2.249 1.586 0.333 -0.291 RESID 13 (I): -1.441 -0.114 -3.111 -0.349 0.077 0.218 RESID 14 (V): 1.831 -0.012 -4.170 -0.815 0.833 -0.511 RESID 15 (N): 2.617 -0.045 -3.479 -0.891 0.619 -0.524 RESID 16 (S): 0.247 -0.240 ----- 0.597 0.383 0.589 RESID 17 (V): -0.438 -0.164 -2.475 0.827 -0.512 -0.244 RESID 18 (L): -1.012 -0.263 -2.506 0.136 -0.567 0.429 RESID 19 (L): -2.077 -0.031 -3.733 0.450 1.091 0.195 RESID 20 (F): -1.170 0.080 -3.340 -0.675 -0.115 -0.558 RESID 21 (L): -1.427 -0.248 -3.137 -0.983 0.089 0.745 RESID 22 (A): -0.008 -0.303 -4.332 1.065 -0.462 0.796 RESID 23 (F): -2.051 -0.245 -3.146 -0.594 -0.829 -0.109 RESID 24 (V): -0.507 -0.361 -3.144 0.186 -0.550 -0.355 RESID 25 (V): 2.205 -0.260 -3.249 2.757 0.899 0.746 RESID 26 (F): 0.334 -0.239 -2.849 0.090 0.215 1.209 RESID 27 (L): 3.078 -0.316 -3.689 0.511 0.185 0.156 RESID 28 (L): -0.410 -0.063 -3.338 0.414 0.342 -0.145 RESID 29 (V): 1.111 -0.352 -2.902 0.956 -0.838 1.039 RESID 30 (T): 0.744 -0.480 ----- 1.990 -1.179 -0.139 RESID 31 (L): -0.335 -0.052 -1.285 0.330 0.072 0.437 RESID 32 (A): 3.603 -0.079 -4.554 1.076 -0.332 0.949 RESID 33 (I): -0.229 -0.073 -3.041 0.470 0.262 0.729 RESID 34 (L): -0.695 -0.024 -2.104 0.588 0.597 0.415 RESID 35 (T): 1.766 -0.244 -2.667 1.398 -0.362 0.035 RESID 36 (A): 1.242 -0.076 -2.934 0.630 -0.083 0.289 RESID 37 (L): -1.264 -0.139 -2.633 0.603 1.410 0.809 RESID 38 (R): -0.513 0.048 -3.059 -0.885 -0.111 0.681 RESID 39 (L): 2.150 0.339 -3.038 -1.408 0.419 0.668 RESID 40 (A): 1.768 -0.107 -3.296 0.105 0.462 0.930 RESID 41 (A): -1.705 -0.164 -3.144 -0.166 -0.202 -0.110 RESID 42 (Y): -0.230 0.041 -3.360 0.578 1.573 -0.089 RESID 43 (A): 1.735 -0.094 -2.640 -0.081 0.552 0.666 RESID 44 (A): 0.726 -0.196 -3.151 -0.003 -0.395 0.235 RESID 45 (N): -2.121 -0.260 ----- -0.422 -1.080 -0.499 RESID 46 (I): 2.265 -0.273 -2.060 0.491 0.341 0.143 RESID 47 (V): 0.056 -0.258 -2.549 2.310 -1.307 0.059 RESID 48 (N): -1.416 -0.205 ----- -0.103 1.428 -0.603 RESID 49 (V): -0.868 -0.106 -1.441 0.694 -1.154 -0.233 RESID 50 (S): -1.381 0.291 -1.096 0.682 -0.384 -0.037 RESID 51 (L): 4.170 -0.313 -1.408 0.687 -2.212 0.253 RESID 52 (V): 0.318 -0.326 -4.339 -0.565 0.757 -0.888 RESID 53 (K): -0.483 0.170 ----- -3.447 1.787 -0.445 RESID 54 (P): ----- -0.103 ----- 0.235 1.219 ----- RESID 55 (T): 1.754 -0.897 -3.980 1.968 -0.577 0.100 RESID 56 (V): 0.054 0.060 -1.994 -1.219 1.058 -0.158 RESID 57 (Y): 3.524 -0.001 -2.435 1.008 1.700 -0.068 RESID 58 (V): -0.212 0.183 -2.878 1.517 1.079 0.703 RESID 59 (Y): -0.408 0.109 -3.861 -0.172 0.783 0.298 RESID 60 (S): 0.497 -0.111 -3.859 0.175 0.506 0.400 RESID 61 (R): -0.689 0.064 -3.368 -1.579 -0.007 0.216 RESID 62 (V): 1.014 -0.030 -2.869 -0.958 1.020 -0.380 RESID 63 (K): -0.663 -0.003 -4.469 -1.647 -0.234 0.269 RESID 64 (N): 0.967 0.067 -4.105 -1.265 0.217 -0.469 DATA CS_STAT_INFO N RMS: 1.641 ppm Count: 55 Average Difference: -0.195 +/- 1.644 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 57 Average Difference: 0.127 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 3.101 ppm Count: 50 Average Difference: 2.992 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 56 Average Difference: -0.185 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 0.841 ppm Count: 55 Average Difference: -0.189 +/- 0.827 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 55 Average Difference: -0.144 +/- 0.499 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 116.628 -2.936 RESID 9 (T): HA 4.213 4.213 4.069 0.144 RESID 9 (T): C 172.757 172.757 174.264 -1.507 RESID 9 (T): CA 62.810 62.810 63.423 -0.613 RESID 9 (T): CB 69.878 69.878 67.466 2.412 RESID 9 (T): H 7.930 7.930 8.289 -0.358 RESID 10 (G): N 110.842 110.842 106.632 4.210 RESID 10 (G): C 171.923 171.923 173.746 -1.823 RESID 10 (G): CA 46.099 46.099 44.524 1.575 RESID 10 (G): H 8.266 8.266 8.075 0.191 RESID 11 (T): N 113.754 113.754 116.617 -2.863 RESID 11 (T): HA 4.220 4.220 4.501 -0.281 RESID 11 (T): C 171.906 171.906 174.349 -2.443 RESID 11 (T): CA 62.721 62.721 62.132 0.589 RESID 11 (T): CB 69.549 69.549 69.053 0.496 RESID 11 (T): H 7.753 7.753 7.909 -0.156 RESID 12 (L): N 123.669 123.669 126.456 -2.787 RESID 12 (L): HA 4.240 4.240 4.674 -0.434 RESID 12 (L): C 175.221 175.221 177.222 -2.001 RESID 12 (L): CA 56.799 56.799 54.750 2.049 RESID 12 (L): CB 42.536 42.536 42.169 0.367 RESID 12 (L): H 7.980 7.980 8.732 -0.752 RESID 13 (I): N 120.086 120.086 121.292 -1.206 RESID 13 (I): HA 3.913 3.913 4.080 -0.167 RESID 13 (I): C 173.425 173.425 177.675 -4.250 RESID 13 (I): CA 62.889 62.889 63.413 -0.525 RESID 13 (I): CB 38.249 38.249 38.064 0.185 RESID 13 (I): H 7.861 7.861 7.775 0.086 RESID 14 (V): N 119.785 119.785 119.956 -0.171 RESID 14 (V): HA 3.790 3.790 3.795 -0.005 RESID 14 (V): C 173.429 173.429 177.121 -3.692 RESID 14 (V): CA 64.409 64.409 65.609 -1.200 RESID 14 (V): CB 32.007 32.007 31.323 0.684 RESID 14 (V): H 7.549 7.549 8.041 -0.492 RESID 15 (N): N 119.567 119.567 116.804 2.763 RESID 15 (N): HA 4.549 4.549 4.637 -0.088 RESID 15 (N): C 173.619 173.619 177.272 -3.653 RESID 15 (N): CA 54.805 54.805 55.428 -0.623 RESID 15 (N): CB 38.824 38.824 38.378 0.446 RESID 15 (N): H 8.010 8.010 8.651 -0.641 RESID 16 (S): N 116.730 116.730 116.956 -0.226 RESID 16 (S): HA 4.177 4.177 4.433 -0.256 RESID 16 (S): CA 61.705 61.705 61.602 0.103 RESID 16 (S): CB 63.752 63.752 63.427 0.325 RESID 16 (S): H 8.039 8.039 7.545 0.494 RESID 17 (V): N 122.062 122.062 122.551 -0.489 RESID 17 (V): HA 3.677 3.677 3.858 -0.181 RESID 17 (V): C 174.474 174.474 177.033 -2.559 RESID 17 (V): CA 66.671 66.671 65.867 0.804 RESID 17 (V): CB 31.531 31.531 31.763 -0.232 RESID 17 (V): H 7.896 7.896 8.191 -0.295 RESID 18 (L): N 119.103 119.103 120.222 -1.119 RESID 18 (L): HA 3.998 3.998 4.264 -0.266 RESID 18 (L): C 175.511 175.511 178.719 -3.208 RESID 18 (L): CA 58.107 58.107 57.569 0.537 RESID 18 (L): CB 41.593 41.593 41.057 0.536 RESID 18 (L): H 7.857 7.857 7.483 0.374 RESID 19 (L): N 118.291 118.291 121.139 -2.848 RESID 19 (L): HA 4.152 4.152 4.207 -0.055 RESID 19 (L): C 175.156 175.156 178.691 -3.535 RESID 19 (L): CA 58.011 58.011 57.881 0.130 RESID 19 (L): CB 42.027 42.027 41.868 0.159 RESID 19 (L): H 7.745 7.745 7.554 0.191 RESID 20 (F): N 118.415 118.415 119.335 -0.920 RESID 20 (F): HA 4.188 4.188 4.134 0.054 RESID 20 (F): C 174.260 174.260 177.352 -3.092 RESID 20 (F): CA 61.626 61.626 62.031 -0.405 RESID 20 (F): CB 38.643 38.643 38.905 -0.262 RESID 20 (F): H 8.002 8.002 8.575 -0.573 RESID 21 (L): N 118.571 118.571 119.627 -1.056 RESID 21 (L): HA 3.797 3.797 4.113 -0.316 RESID 21 (L): C 175.324 175.324 178.944 -3.620 RESID 21 (L): CA 58.128 58.128 58.264 -0.136 RESID 21 (L): CB 41.957 41.957 41.052 0.905 RESID 21 (L): H 8.456 8.456 7.716 0.740 RESID 22 (A): N 120.775 120.775 121.058 -0.283 RESID 22 (A): HA 3.779 3.779 4.081 -0.302 RESID 22 (A): C 175.697 175.697 180.192 -4.495 RESID 22 (A): CA 55.721 55.721 54.671 1.050 RESID 22 (A): CB 17.788 17.788 18.264 -0.475 RESID 22 (A): H 8.353 8.353 7.588 0.765 RESID 23 (F): N 117.860 117.860 119.808 -1.948 RESID 23 (F): HA 4.108 4.108 4.342 -0.234 RESID 23 (F): C 173.859 173.859 177.010 -3.151 RESID 23 (F): CA 61.271 61.271 62.000 -0.729 RESID 23 (F): CB 38.853 38.853 39.714 -0.861 RESID 23 (F): H 8.121 8.121 8.222 -0.101 RESID 24 (V): N 119.181 119.181 119.514 -0.333 RESID 24 (V): HA 3.134 3.134 3.463 -0.329 RESID 24 (V): C 174.684 174.684 177.851 -3.167 RESID 24 (V): CA 67.419 67.419 67.575 -0.156 RESID 24 (V): CB 31.106 31.106 31.718 -0.612 RESID 24 (V): H 8.124 8.124 8.321 -0.197 RESID 25 (V): N 119.215 119.215 116.750 2.465 RESID 25 (V): HA 3.324 3.324 3.595 -0.271 RESID 25 (V): C 174.244 174.244 177.636 -3.392 RESID 25 (V): CA 67.740 67.740 66.424 1.317 RESID 25 (V): CB 31.270 31.270 30.919 0.351 RESID 25 (V): H 8.250 8.250 7.436 0.814 RESID 26 (F): N 119.875 119.875 119.258 0.617 RESID 26 (F): HA 3.900 3.900 4.167 -0.267 RESID 26 (F): C 175.371 175.371 177.857 -2.486 RESID 26 (F): CA 61.651 61.651 61.229 0.422 RESID 26 (F): CB 38.760 38.760 38.516 0.244 RESID 26 (F): H 8.413 8.413 7.152 1.261 RESID 27 (L): N 122.548 122.548 118.954 3.594 RESID 27 (L): HA 3.533 3.533 3.924 -0.391 RESID 27 (L): C 175.256 175.256 179.109 -3.853 RESID 27 (L): CA 58.211 58.211 57.553 0.658 RESID 27 (L): CB 41.564 41.564 41.454 0.110 RESID 27 (L): H 8.453 8.453 8.114 0.339 RESID 28 (L): N 119.385 119.385 119.767 -0.382 RESID 28 (L): HA 3.799 3.799 3.903 -0.104 RESID 28 (L): C 175.881 175.881 179.078 -3.197 RESID 28 (L): CA 58.492 58.492 58.082 0.410 RESID 28 (L): CB 41.760 41.760 41.559 0.201 RESID 28 (L): H 8.248 8.248 8.367 -0.119 RESID 29 (V): N 118.515 118.515 114.085 4.430 RESID 29 (V): HA 3.319 3.319 3.855 -0.536 RESID 29 (V): C 174.734 174.734 177.548 -2.814 RESID 29 (V): CA 67.192 67.192 66.121 1.071 RESID 29 (V): CB 31.175 31.175 31.648 -0.474 RESID 29 (V): H 8.446 8.446 7.389 1.057 RESID 30 (T): N 117.313 117.313 117.533 -0.220 RESID 30 (T): HA 3.432 3.432 3.863 -0.431 RESID 30 (T): CA 68.606 68.606 66.792 1.814 RESID 30 (T): CB 67.147 67.147 68.560 -1.413 RESID 30 (T): H 7.923 7.923 7.964 -0.041 RESID 31 (L): N 120.629 120.629 120.854 -0.225 RESID 31 (L): HA 3.858 3.858 3.929 -0.071 RESID 31 (L): C 177.164 177.164 178.493 -1.329 RESID 31 (L): CA 58.145 58.145 57.699 0.446 RESID 31 (L): CB 41.615 41.615 41.723 -0.108 RESID 31 (L): H 8.382 8.382 7.970 0.412 RESID 32 (A): N 125.216 125.216 121.695 3.521 RESID 32 (A): HA 3.836 3.836 3.925 -0.089 RESID 32 (A): C 175.968 175.968 180.523 -4.555 RESID 32 (A): CA 55.918 55.918 54.817 1.101 RESID 32 (A): CB 17.802 17.802 18.140 -0.338 RESID 32 (A): H 8.517 8.517 7.727 0.790 RESID 33 (I): N 118.722 118.722 118.973 -0.251 RESID 33 (I): HA 3.481 3.481 3.585 -0.104 RESID 33 (I): C 175.004 175.004 178.088 -3.084 RESID 33 (I): CA 65.554 65.554 64.863 0.691 RESID 33 (I): CB 37.657 37.657 37.348 0.309 RESID 33 (I): H 8.288 8.288 7.570 0.718 RESID 34 (L): N 118.987 118.987 120.111 -1.124 RESID 34 (L): HA 3.893 3.893 4.001 -0.108 RESID 34 (L): C 176.439 176.439 178.312 -1.873 RESID 34 (L): CA 58.436 58.436 57.977 0.459 RESID 34 (L): CB 42.152 42.152 41.121 1.030 RESID 34 (L): H 8.493 8.493 8.129 0.364 RESID 35 (T): N 116.630 116.630 115.343 1.287 RESID 35 (T): HA 3.652 3.652 3.916 -0.264 RESID 35 (T): C 173.366 173.366 176.166 -2.800 RESID 35 (T): CA 68.153 68.153 66.543 1.610 RESID 35 (T): CB 68.162 68.162 67.994 0.168 RESID 35 (T): H 8.215 8.215 8.186 0.029 RESID 36 (A): N 124.667 124.667 122.993 1.674 RESID 36 (A): HA 3.864 3.864 3.948 -0.084 RESID 36 (A): C 176.510 176.510 179.190 -2.680 RESID 36 (A): CA 55.758 55.758 55.049 0.709 RESID 36 (A): CB 18.054 18.054 18.227 -0.173 RESID 36 (A): H 8.358 8.358 7.959 0.399 RESID 37 (L): N 116.565 116.565 117.836 -1.271 RESID 37 (L): HA 3.973 3.973 4.127 -0.154 RESID 37 (L): C 176.538 176.538 179.171 -2.633 RESID 37 (L): CA 57.853 57.853 57.184 0.669 RESID 37 (L): CB 42.018 42.018 40.607 1.411 RESID 37 (L): H 8.360 8.360 7.565 0.795 RESID 38 (R): N 119.392 119.392 119.888 -0.496 RESID 38 (R): HA 4.104 4.104 4.088 0.016 RESID 38 (R): C 176.208 176.208 179.393 -3.185 RESID 38 (R): CA 58.100 58.100 58.970 -0.870 RESID 38 (R): CB 29.502 29.502 29.616 -0.114 RESID 38 (R): H 8.082 8.082 7.429 0.653 RESID 39 (L): N 120.438 120.438 118.385 2.053 RESID 39 (L): HA 4.243 4.243 3.851 0.392 RESID 39 (L): C 175.702 175.702 178.431 -2.729 RESID 39 (L): CA 56.979 56.979 57.660 -0.681 RESID 39 (L): CB 41.893 41.893 41.129 0.764 RESID 39 (L): H 8.446 8.446 7.784 0.662 RESID 40 (A): N 122.512 122.512 120.277 2.235 RESID 40 (A): HA 3.975 3.975 4.090 -0.115 RESID 40 (A): C 175.838 175.838 178.632 -2.794 RESID 40 (A): CA 54.710 54.710 54.411 0.299 RESID 40 (A): CB 18.319 18.319 17.926 0.393 RESID 40 (A): H 8.321 8.321 7.404 0.917 RESID 41 (A): N 119.754 119.754 120.583 -0.829 RESID 41 (A): HA 4.024 4.024 4.190 -0.166 RESID 41 (A): C 176.517 176.517 179.864 -3.347 RESID 41 (A): CA 54.486 54.486 54.698 -0.212 RESID 41 (A): CB 18.468 18.468 18.716 -0.248 RESID 41 (A): H 8.038 8.038 8.041 -0.003 RESID 42 (Y): N 118.272 118.272 119.460 -1.188 RESID 42 (Y): HA 4.326 4.326 4.218 0.108 RESID 42 (Y): C 174.633 174.633 177.904 -3.271 RESID 42 (Y): CA 60.098 60.098 60.300 -0.202 RESID 42 (Y): CB 38.936 38.936 37.541 1.395 RESID 42 (Y): H 7.814 7.814 7.927 -0.113 RESID 43 (A): N 122.908 122.908 121.023 1.885 RESID 43 (A): HA 4.111 4.111 4.134 -0.023 RESID 43 (A): C 175.241 175.241 177.929 -2.688 RESID 43 (A): CA 53.842 53.842 53.837 0.005 RESID 43 (A): CB 18.427 18.427 17.959 0.468 RESID 43 (A): H 8.172 8.172 7.742 0.430 RESID 44 (A): N 119.906 119.906 119.473 0.433 RESID 44 (A): HA 4.051 4.051 4.231 -0.180 RESID 44 (A): C 175.092 175.092 178.289 -3.197 RESID 44 (A): CA 53.611 53.611 53.727 -0.116 RESID 44 (A): CB 18.689 18.689 19.210 -0.522 RESID 44 (A): H 7.953 7.953 7.770 0.183 RESID 45 (N): N 114.984 114.984 117.068 -2.084 RESID 45 (N): HA 4.541 4.541 4.844 -0.303 RESID 45 (N): CA 54.506 54.506 54.486 0.020 RESID 45 (N): CB 38.602 38.602 39.555 -0.953 RESID 45 (N): H 7.847 7.847 8.360 -0.513 RESID 46 (I): N 119.155 119.155 116.904 2.251 RESID 46 (I): HA 4.033 4.033 4.344 -0.311 RESID 46 (I): C 173.344 173.344 175.811 -2.467 RESID 46 (I): CA 62.357 62.357 61.906 0.451 RESID 46 (I): CB 38.657 38.657 38.298 0.359 RESID 46 (I): H 7.790 7.790 7.674 0.116 RESID 47 (V): N 117.526 117.526 117.297 0.229 RESID 47 (V): HA 4.133 4.133 4.348 -0.215 RESID 47 (V): C 172.672 172.672 174.949 -2.277 RESID 47 (V): CA 62.149 62.149 60.309 1.840 RESID 47 (V): CB 32.807 32.807 34.737 -1.930 RESID 47 (V): H 7.582 7.582 7.626 -0.044 RESID 48 (N): N 120.091 120.091 119.116 0.975 RESID 48 (N): HA 4.658 4.658 4.838 -0.180 RESID 48 (N): CA 53.478 53.478 53.259 0.219 RESID 48 (N): CB 38.573 38.573 37.948 0.625 RESID 48 (N): H 8.053 8.053 8.479 -0.426 RESID 49 (V): N 118.854 118.854 119.001 -0.147 RESID 49 (V): HA 4.133 4.133 4.167 -0.034 RESID 49 (V): C 172.595 172.595 174.866 -2.271 RESID 49 (V): CA 62.049 62.049 60.815 1.234 RESID 49 (V): CB 33.271 33.271 33.808 -0.537 RESID 49 (V): H 7.685 7.685 7.382 0.303 RESID 50 (S): N 118.689 118.689 118.856 -0.167 RESID 50 (S): HA 4.466 4.466 4.165 0.301 RESID 50 (S): C 171.430 171.430 172.433 -1.003 RESID 50 (S): CA 58.128 58.128 57.513 0.615 RESID 50 (S): CB 63.916 63.916 63.927 -0.011 RESID 50 (S): H 8.075 8.075 8.077 -0.002 RESID 51 (L): N 123.536 123.536 121.928 1.608 RESID 51 (L): HA 4.305 4.305 4.747 -0.442 RESID 51 (L): C 174.110 174.110 175.640 -1.530 RESID 51 (L): CA 55.145 55.145 54.426 0.719 RESID 51 (L): CB 42.674 42.674 44.411 -1.737 RESID 51 (L): H 7.991 7.991 7.887 0.104 RESID 52 (V): N 119.649 119.649 119.015 0.634 RESID 52 (V): HA 3.992 3.992 4.281 -0.289 RESID 52 (V): C 172.476 172.476 177.300 -4.824 RESID 52 (V): CA 62.772 62.772 62.899 -0.127 RESID 52 (V): CB 33.066 33.066 32.246 0.820 RESID 52 (V): H 7.536 7.536 8.382 -0.846 RESID 53 (K): N 122.004 122.004 122.588 -0.584 RESID 53 (K): HA 4.354 4.354 4.210 0.144 RESID 53 (K): CA 56.567 56.567 59.706 -3.139 RESID 53 (K): CB 31.689 31.689 30.080 1.609 RESID 53 (K): H 8.038 8.038 8.443 -0.405 RESID 54 (P): HA 4.353 4.353 4.461 -0.108 RESID 54 (P): CA 65.103 65.103 64.805 0.298 RESID 54 (P): CB 32.193 32.193 30.957 1.236 RESID 55 (T): N 111.485 111.485 110.137 1.348 RESID 55 (T): HA 3.910 3.910 4.778 -0.868 RESID 55 (T): C 172.822 172.822 176.685 -3.863 RESID 55 (T): CA 65.030 65.030 63.224 1.806 RESID 55 (T): CB 68.882 68.882 69.379 -0.497 RESID 55 (T): H 7.722 7.722 7.539 0.183 RESID 56 (V): N 121.165 121.165 121.903 -0.738 RESID 56 (V): HA 3.772 3.772 3.725 0.047 RESID 56 (V): C 174.904 174.904 176.980 -2.076 RESID 56 (V): CA 64.971 64.971 65.113 -0.142 RESID 56 (V): CB 31.989 31.989 30.111 1.877 RESID 56 (V): H 7.597 7.597 7.755 -0.158 RESID 57 (Y): N 122.177 122.177 117.633 4.544 RESID 57 (Y): HA 4.227 4.227 4.268 -0.041 RESID 57 (Y): C 174.969 174.969 177.406 -2.437 RESID 57 (Y): CA 60.755 60.755 59.613 1.142 RESID 57 (Y): CB 38.453 38.453 36.810 1.643 RESID 57 (Y): H 7.964 7.964 7.948 0.016 RESID 58 (V): N 119.069 119.069 119.375 -0.306 RESID 58 (V): HA 3.529 3.529 3.216 0.313 RESID 58 (V): C 174.250 174.250 177.627 -3.377 RESID 58 (V): CA 66.223 66.223 65.546 0.677 RESID 58 (V): CB 31.803 31.803 30.683 1.121 RESID 58 (V): H 8.018 8.018 7.310 0.708 RESID 59 (Y): N 120.360 120.360 120.859 -0.499 RESID 59 (Y): HA 4.115 4.115 3.948 0.167 RESID 59 (Y): C 173.899 173.899 177.841 -3.942 RESID 59 (Y): CA 60.929 60.929 61.735 -0.806 RESID 59 (Y): CB 38.602 38.602 37.914 0.688 RESID 59 (Y): H 8.142 8.142 8.010 0.132 RESID 60 (S): N 113.480 113.480 113.466 0.014 RESID 60 (S): HA 3.979 3.979 4.017 -0.038 RESID 60 (S): C 172.887 172.887 176.954 -4.067 RESID 60 (S): CA 60.987 60.987 61.177 -0.190 RESID 60 (S): CB 63.267 63.267 63.112 0.155 RESID 60 (S): H 8.057 8.057 7.766 0.291 RESID 61 (R): N 120.962 120.962 121.946 -0.984 RESID 61 (R): HA 4.103 4.103 3.968 0.135 RESID 61 (R): C 175.399 175.399 177.996 -2.597 RESID 61 (R): CA 57.427 57.427 58.539 -1.112 RESID 61 (R): CB 30.008 30.008 29.886 0.122 RESID 61 (R): H 7.606 7.606 7.176 0.430 RESID 62 (V): N 117.852 117.852 117.033 0.819 RESID 62 (V): HA 3.805 3.805 3.696 0.109 RESID 62 (V): C 174.155 174.155 178.295 -4.140 RESID 62 (V): CA 64.458 64.458 66.154 -1.696 RESID 62 (V): CB 31.969 31.969 31.528 0.441 RESID 62 (V): H 7.848 7.848 8.267 -0.419 RESID 63 (K): N 119.254 119.254 118.590 0.664 RESID 63 (K): HA 4.051 4.051 4.093 -0.042 RESID 63 (K): C 173.615 173.615 177.380 -3.765 RESID 63 (K): CA 56.727 56.727 58.403 -1.676 RESID 63 (K): CB 32.105 32.105 32.523 -0.418 RESID 63 (K): H 7.759 7.759 7.312 0.447 RESID 64 (N): N 117.696 117.696 117.869 -0.173 RESID 64 (N): HA 4.642 4.642 4.689 -0.047 RESID 64 (N): C 171.750 171.750 174.068 -2.318 RESID 64 (N): CA 53.313 53.313 53.431 -0.118 RESID 64 (N): CB 39.260 39.260 39.233 0.027 RESID 64 (N): H 7.615 7.615 7.898 -0.283 N HA C CA CB H RESID 10 (G): 4.210 ----- -1.823 1.575 ----- 0.191 RESID 11 (T): -2.863 -0.281 -2.443 0.589 0.496 -0.156 RESID 12 (L): -2.787 -0.434 -2.001 2.049 0.367 -0.752 RESID 13 (I): -1.206 -0.167 -4.250 -0.525 0.185 0.086 RESID 14 (V): -0.171 -0.005 -3.692 -1.200 0.684 -0.492 RESID 15 (N): 2.763 -0.088 -3.653 -0.623 0.446 -0.641 RESID 16 (S): -0.226 -0.256 ----- 0.103 0.325 0.494 RESID 17 (V): -0.489 -0.181 -2.559 0.804 -0.232 -0.295 RESID 18 (L): -1.119 -0.266 -3.208 0.537 0.536 0.374 RESID 19 (L): -2.848 -0.055 -3.535 0.130 0.159 0.191 RESID 20 (F): -0.920 0.054 -3.092 -0.405 -0.262 -0.573 RESID 21 (L): -1.056 -0.316 -3.620 -0.136 0.905 0.740 RESID 22 (A): -0.283 -0.302 -4.495 1.050 -0.475 0.765 RESID 23 (F): -1.948 -0.234 -3.151 -0.729 -0.861 -0.101 RESID 24 (V): -0.333 -0.329 -3.167 -0.156 -0.612 -0.197 RESID 25 (V): 2.465 -0.271 -3.392 1.317 0.351 0.814 RESID 26 (F): 0.617 -0.267 -2.486 0.422 0.244 1.261 RESID 27 (L): 3.594 -0.391 -3.853 0.658 0.110 0.339 RESID 28 (L): -0.382 -0.104 -3.197 0.410 0.201 -0.119 RESID 29 (V): 4.430 -0.536 -2.814 1.071 -0.474 1.057 RESID 30 (T): -0.220 -0.431 ----- 1.814 -1.413 -0.041 RESID 31 (L): -0.225 -0.071 -1.329 0.446 -0.108 0.412 RESID 32 (A): 3.521 -0.089 -4.555 1.101 -0.338 0.790 RESID 33 (I): -0.251 -0.104 -3.084 0.691 0.309 0.718 RESID 34 (L): -1.124 -0.108 -1.873 0.459 1.030 0.364 RESID 35 (T): 1.287 -0.264 -2.800 1.610 0.168 0.029 RESID 36 (A): 1.674 -0.084 -2.680 0.709 -0.173 0.399 RESID 37 (L): -1.271 -0.154 -2.633 0.669 1.411 0.795 RESID 38 (R): -0.496 0.016 -3.185 -0.870 -0.114 0.653 RESID 39 (L): 2.053 0.392 -2.729 -0.681 0.764 0.662 RESID 40 (A): 2.235 -0.115 -2.794 0.299 0.393 0.917 RESID 41 (A): -0.829 -0.166 -3.347 -0.212 -0.248 -0.003 RESID 42 (Y): -1.188 0.108 -3.271 -0.202 1.395 -0.113 RESID 43 (A): 1.885 -0.023 -2.688 0.005 0.468 0.430 RESID 44 (A): 0.433 -0.180 -3.197 -0.116 -0.522 0.183 RESID 45 (N): -2.084 -0.303 ----- 0.020 -0.953 -0.513 RESID 46 (I): 2.251 -0.311 -2.467 0.451 0.359 0.116 RESID 47 (V): 0.229 -0.215 -2.277 1.840 -1.930 -0.044 RESID 48 (N): 0.975 -0.180 ----- 0.219 0.625 -0.426 RESID 49 (V): -0.147 -0.034 -2.271 1.234 -0.537 0.303 RESID 50 (S): -0.167 0.301 -1.003 0.615 -0.011 -0.002 RESID 51 (L): 1.608 -0.442 -1.530 0.719 -1.737 0.104 RESID 52 (V): 0.634 -0.289 -4.824 -0.127 0.820 -0.846 RESID 53 (K): -0.584 0.144 ----- -3.139 1.609 -0.405 RESID 54 (P): ----- -0.108 ----- 0.298 1.236 ----- RESID 55 (T): 1.348 -0.868 -3.863 1.806 -0.497 0.183 RESID 56 (V): -0.738 0.047 -2.076 -0.142 1.877 -0.158 RESID 57 (Y): 4.544 -0.041 -2.437 1.142 1.643 0.016 RESID 58 (V): -0.306 0.313 -3.377 0.677 1.121 0.708 RESID 59 (Y): -0.499 0.167 -3.942 -0.806 0.688 0.132 RESID 60 (S): 0.014 -0.038 -4.067 -0.190 0.155 0.291 RESID 61 (R): -0.984 0.135 -2.597 -1.112 0.122 0.430 RESID 62 (V): 0.819 0.109 -4.140 -1.696 0.441 -0.419 RESID 63 (K): 0.664 -0.042 -3.765 -1.676 -0.418 0.447 RESID 64 (N): -0.173 -0.047 -2.318 -0.118 0.027 -0.283 DATA CS_STAT_INFO N RMS: 1.812 ppm Count: 55 Average Difference: -0.244 +/- 1.812 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 57 Average Difference: 0.119 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 3.101 ppm Count: 50 Average Difference: 2.981 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 56 Average Difference: -0.215 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 0.858 ppm Count: 55 Average Difference: -0.221 +/- 0.837 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 55 Average Difference: -0.154 +/- 0.482 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 115.238 -1.546 RESID 9 (T): HA 4.213 4.213 4.610 -0.397 RESID 9 (T): C 172.757 172.757 174.461 -1.704 RESID 9 (T): CA 62.810 62.810 63.632 -0.822 RESID 9 (T): CB 69.878 69.878 69.192 0.686 RESID 9 (T): H 7.930 7.930 8.628 -0.698 RESID 10 (G): N 110.842 110.842 108.459 2.383 RESID 10 (G): C 171.923 171.923 174.317 -2.394 RESID 10 (G): CA 46.099 46.099 44.664 1.435 RESID 10 (G): H 8.266 8.266 7.901 0.365 RESID 11 (T): N 113.754 113.754 116.526 -2.772 RESID 11 (T): HA 4.220 4.220 4.202 0.018 RESID 11 (T): C 171.906 171.906 175.254 -3.348 RESID 11 (T): CA 62.721 62.721 62.582 0.139 RESID 11 (T): CB 69.549 69.549 69.107 0.442 RESID 11 (T): H 7.753 7.753 7.789 -0.036 RESID 12 (L): N 123.669 123.669 129.392 -5.723 RESID 12 (L): HA 4.240 4.240 4.422 -0.182 RESID 12 (L): C 175.221 175.221 177.226 -2.005 RESID 12 (L): CA 56.799 56.799 55.211 1.588 RESID 12 (L): CB 42.536 42.536 41.592 0.944 RESID 12 (L): H 7.980 7.980 8.708 -0.728 RESID 13 (I): N 120.086 120.086 121.012 -0.926 RESID 13 (I): HA 3.913 3.913 4.007 -0.094 RESID 13 (I): C 173.425 173.425 176.903 -3.478 RESID 13 (I): CA 62.889 62.889 63.125 -0.236 RESID 13 (I): CB 38.249 38.249 38.787 -0.538 RESID 13 (I): H 7.861 7.861 7.380 0.481 RESID 14 (V): N 119.785 119.785 120.270 -0.485 RESID 14 (V): HA 3.790 3.790 3.824 -0.034 RESID 14 (V): C 173.429 173.429 177.248 -3.819 RESID 14 (V): CA 64.409 64.409 65.325 -0.916 RESID 14 (V): CB 32.007 32.007 31.398 0.609 RESID 14 (V): H 7.549 7.549 7.768 -0.219 RESID 15 (N): N 119.567 119.567 117.309 2.258 RESID 15 (N): HA 4.549 4.549 4.683 -0.134 RESID 15 (N): C 173.619 173.619 177.485 -3.866 RESID 15 (N): CA 54.805 54.805 55.736 -0.931 RESID 15 (N): CB 38.824 38.824 38.611 0.213 RESID 15 (N): H 8.010 8.010 8.165 -0.155 RESID 16 (S): N 116.730 116.730 116.711 0.019 RESID 16 (S): HA 4.177 4.177 4.442 -0.265 RESID 16 (S): CA 61.705 61.705 60.935 0.770 RESID 16 (S): CB 63.752 63.752 63.505 0.247 RESID 16 (S): H 8.039 8.039 7.566 0.473 RESID 17 (V): N 122.062 122.062 122.128 -0.066 RESID 17 (V): HA 3.677 3.677 3.844 -0.167 RESID 17 (V): C 174.474 174.474 177.070 -2.596 RESID 17 (V): CA 66.671 66.671 65.593 1.078 RESID 17 (V): CB 31.531 31.531 31.685 -0.154 RESID 17 (V): H 7.896 7.896 8.012 -0.116 RESID 18 (L): N 119.103 119.103 120.185 -1.082 RESID 18 (L): HA 3.998 3.998 4.200 -0.202 RESID 18 (L): C 175.511 175.511 178.301 -2.790 RESID 18 (L): CA 58.107 58.107 57.529 0.578 RESID 18 (L): CB 41.593 41.593 42.125 -0.532 RESID 18 (L): H 7.857 7.857 7.409 0.448 RESID 19 (L): N 118.291 118.291 120.651 -2.360 RESID 19 (L): HA 4.152 4.152 4.159 -0.007 RESID 19 (L): C 175.156 175.156 178.546 -3.390 RESID 19 (L): CA 58.011 58.011 57.897 0.114 RESID 19 (L): CB 42.027 42.027 41.759 0.268 RESID 19 (L): H 7.745 7.745 7.632 0.113 RESID 20 (F): N 118.415 118.415 119.078 -0.663 RESID 20 (F): HA 4.188 4.188 4.139 0.049 RESID 20 (F): C 174.260 174.260 177.380 -3.120 RESID 20 (F): CA 61.626 61.626 61.993 -0.367 RESID 20 (F): CB 38.643 38.643 38.889 -0.246 RESID 20 (F): H 8.002 8.002 8.317 -0.315 RESID 21 (L): N 118.571 118.571 119.676 -1.105 RESID 21 (L): HA 3.797 3.797 4.098 -0.301 RESID 21 (L): C 175.324 175.324 178.943 -3.619 RESID 21 (L): CA 58.128 58.128 58.304 -0.176 RESID 21 (L): CB 41.957 41.957 41.099 0.858 RESID 21 (L): H 8.456 8.456 7.706 0.750 RESID 22 (A): N 120.775 120.775 121.163 -0.388 RESID 22 (A): HA 3.779 3.779 4.079 -0.300 RESID 22 (A): C 175.697 175.697 180.179 -4.482 RESID 22 (A): CA 55.721 55.721 54.736 0.985 RESID 22 (A): CB 17.788 17.788 18.301 -0.513 RESID 22 (A): H 8.353 8.353 7.644 0.709 RESID 23 (F): N 117.860 117.860 119.795 -1.935 RESID 23 (F): HA 4.108 4.108 4.347 -0.239 RESID 23 (F): C 173.859 173.859 177.014 -3.155 RESID 23 (F): CA 61.271 61.271 62.045 -0.774 RESID 23 (F): CB 38.853 38.853 39.612 -0.759 RESID 23 (F): H 8.121 8.121 8.309 -0.188 RESID 24 (V): N 119.181 119.181 119.687 -0.506 RESID 24 (V): HA 3.134 3.134 3.529 -0.395 RESID 24 (V): C 174.684 174.684 177.898 -3.214 RESID 24 (V): CA 67.419 67.419 66.756 0.663 RESID 24 (V): CB 31.106 31.106 30.920 0.186 RESID 24 (V): H 8.124 8.124 8.373 -0.249 RESID 25 (V): N 119.215 119.215 117.401 1.814 RESID 25 (V): HA 3.324 3.324 3.618 -0.294 RESID 25 (V): C 174.244 174.244 177.556 -3.312 RESID 25 (V): CA 67.740 67.740 66.185 1.555 RESID 25 (V): CB 31.270 31.270 30.862 0.408 RESID 25 (V): H 8.250 8.250 7.456 0.794 RESID 26 (F): N 119.875 119.875 118.611 1.264 RESID 26 (F): HA 3.900 3.900 4.141 -0.241 RESID 26 (F): C 175.371 175.371 177.638 -2.267 RESID 26 (F): CA 61.651 61.651 61.374 0.277 RESID 26 (F): CB 38.760 38.760 38.602 0.158 RESID 26 (F): H 8.413 8.413 7.128 1.285 RESID 27 (L): N 122.548 122.548 119.132 3.416 RESID 27 (L): HA 3.533 3.533 3.891 -0.358 RESID 27 (L): C 175.256 175.256 179.191 -3.935 RESID 27 (L): CA 58.211 58.211 57.707 0.504 RESID 27 (L): CB 41.564 41.564 41.406 0.158 RESID 27 (L): H 8.453 8.453 8.276 0.177 RESID 28 (L): N 119.385 119.385 119.898 -0.513 RESID 28 (L): HA 3.799 3.799 3.922 -0.123 RESID 28 (L): C 175.881 175.881 179.307 -3.426 RESID 28 (L): CA 58.492 58.492 58.016 0.476 RESID 28 (L): CB 41.760 41.760 41.465 0.295 RESID 28 (L): H 8.248 8.248 8.356 -0.108 RESID 29 (V): N 118.515 118.515 117.845 0.670 RESID 29 (V): HA 3.319 3.319 3.846 -0.527 RESID 29 (V): C 174.734 174.734 177.831 -3.097 RESID 29 (V): CA 67.192 67.192 65.445 1.748 RESID 29 (V): CB 31.175 31.175 31.509 -0.334 RESID 29 (V): H 8.446 8.446 7.374 1.072 RESID 30 (T): N 117.313 117.313 117.147 0.166 RESID 30 (T): HA 3.432 3.432 3.933 -0.501 RESID 30 (T): CA 68.606 68.606 66.729 1.877 RESID 30 (T): CB 67.147 67.147 68.376 -1.228 RESID 30 (T): H 7.923 7.923 8.227 -0.304 RESID 31 (L): N 120.629 120.629 120.631 -0.002 RESID 31 (L): HA 3.858 3.858 3.923 -0.065 RESID 31 (L): C 177.164 177.164 178.472 -1.308 RESID 31 (L): CA 58.145 58.145 57.770 0.375 RESID 31 (L): CB 41.615 41.615 41.512 0.103 RESID 31 (L): H 8.382 8.382 8.059 0.323 RESID 32 (A): N 125.216 125.216 121.724 3.492 RESID 32 (A): HA 3.836 3.836 3.919 -0.083 RESID 32 (A): C 175.968 175.968 180.524 -4.556 RESID 32 (A): CA 55.918 55.918 54.806 1.112 RESID 32 (A): CB 17.802 17.802 18.137 -0.335 RESID 32 (A): H 8.517 8.517 7.691 0.826 RESID 33 (I): N 118.722 118.722 118.982 -0.260 RESID 33 (I): HA 3.481 3.481 3.558 -0.077 RESID 33 (I): C 175.004 175.004 178.068 -3.064 RESID 33 (I): CA 65.554 65.554 65.101 0.453 RESID 33 (I): CB 37.657 37.657 37.393 0.264 RESID 33 (I): H 8.288 8.288 7.591 0.697 RESID 34 (L): N 118.987 118.987 119.927 -0.940 RESID 34 (L): HA 3.893 3.893 3.928 -0.035 RESID 34 (L): C 176.439 176.439 178.442 -2.003 RESID 34 (L): CA 58.436 58.436 57.931 0.505 RESID 34 (L): CB 42.152 42.152 41.589 0.563 RESID 34 (L): H 8.493 8.493 8.168 0.325 RESID 35 (T): N 116.630 116.630 115.618 1.012 RESID 35 (T): HA 3.652 3.652 3.900 -0.248 RESID 35 (T): C 173.366 173.366 175.812 -2.446 RESID 35 (T): CA 68.153 68.153 66.178 1.975 RESID 35 (T): CB 68.162 68.162 68.032 0.130 RESID 35 (T): H 8.215 8.215 8.170 0.045 RESID 36 (A): N 124.667 124.667 123.191 1.476 RESID 36 (A): HA 3.864 3.864 3.947 -0.083 RESID 36 (A): C 176.510 176.510 179.186 -2.676 RESID 36 (A): CA 55.758 55.758 55.070 0.688 RESID 36 (A): CB 18.054 18.054 18.200 -0.146 RESID 36 (A): H 8.358 8.358 7.959 0.399 RESID 37 (L): N 116.565 116.565 117.953 -1.388 RESID 37 (L): HA 3.973 3.973 4.097 -0.124 RESID 37 (L): C 176.538 176.538 179.057 -2.519 RESID 37 (L): CA 57.853 57.853 57.430 0.423 RESID 37 (L): CB 42.018 42.018 40.813 1.205 RESID 37 (L): H 8.360 8.360 7.537 0.823 RESID 38 (R): N 119.392 119.392 119.807 -0.415 RESID 38 (R): HA 4.104 4.104 4.056 0.048 RESID 38 (R): C 176.208 176.208 179.335 -3.127 RESID 38 (R): CA 58.100 58.100 59.437 -1.337 RESID 38 (R): CB 29.502 29.502 29.916 -0.414 RESID 38 (R): H 8.082 8.082 7.396 0.686 RESID 39 (L): N 120.438 120.438 117.944 2.494 RESID 39 (L): HA 4.243 4.243 3.934 0.309 RESID 39 (L): C 175.702 175.702 178.576 -2.874 RESID 39 (L): CA 56.979 56.979 57.447 -0.468 RESID 39 (L): CB 41.893 41.893 41.283 0.610 RESID 39 (L): H 8.446 8.446 7.812 0.634 RESID 40 (A): N 122.512 122.512 120.717 1.795 RESID 40 (A): HA 3.975 3.975 4.065 -0.090 RESID 40 (A): C 175.838 175.838 178.664 -2.826 RESID 40 (A): CA 54.710 54.710 54.534 0.176 RESID 40 (A): CB 18.319 18.319 17.947 0.372 RESID 40 (A): H 8.321 8.321 7.479 0.842 RESID 41 (A): N 119.754 119.754 120.548 -0.794 RESID 41 (A): HA 4.024 4.024 4.187 -0.163 RESID 41 (A): C 176.517 176.517 179.879 -3.362 RESID 41 (A): CA 54.486 54.486 54.712 -0.226 RESID 41 (A): CB 18.468 18.468 18.681 -0.213 RESID 41 (A): H 8.038 8.038 8.033 0.005 RESID 42 (Y): N 118.272 118.272 118.785 -0.513 RESID 42 (Y): HA 4.326 4.326 4.221 0.105 RESID 42 (Y): C 174.633 174.633 177.780 -3.147 RESID 42 (Y): CA 60.098 60.098 60.097 0.001 RESID 42 (Y): CB 38.936 38.936 37.392 1.544 RESID 42 (Y): H 7.814 7.814 8.031 -0.217 RESID 43 (A): N 122.908 122.908 121.204 1.704 RESID 43 (A): HA 4.111 4.111 4.165 -0.054 RESID 43 (A): C 175.241 175.241 178.024 -2.783 RESID 43 (A): CA 53.842 53.842 53.868 -0.026 RESID 43 (A): CB 18.427 18.427 17.914 0.513 RESID 43 (A): H 8.172 8.172 7.573 0.599 RESID 44 (A): N 119.906 119.906 119.532 0.374 RESID 44 (A): HA 4.051 4.051 4.210 -0.159 RESID 44 (A): C 175.092 175.092 177.983 -2.891 RESID 44 (A): CA 53.611 53.611 53.529 0.082 RESID 44 (A): CB 18.689 18.689 19.108 -0.419 RESID 44 (A): H 7.953 7.953 7.737 0.216 RESID 45 (N): N 114.984 114.984 116.964 -1.980 RESID 45 (N): HA 4.541 4.541 4.730 -0.189 RESID 45 (N): CA 54.506 54.506 54.532 -0.026 RESID 45 (N): CB 38.602 38.602 40.221 -1.619 RESID 45 (N): H 7.847 7.847 8.149 -0.302 RESID 46 (I): N 119.155 119.155 117.470 1.685 RESID 46 (I): HA 4.033 4.033 4.371 -0.338 RESID 46 (I): C 173.344 173.344 175.720 -2.376 RESID 46 (I): CA 62.357 62.357 62.062 0.295 RESID 46 (I): CB 38.657 38.657 38.617 0.040 RESID 46 (I): H 7.790 7.790 7.636 0.154 RESID 47 (V): N 117.526 117.526 114.927 2.599 RESID 47 (V): HA 4.133 4.133 4.445 -0.312 RESID 47 (V): C 172.672 172.672 175.284 -2.612 RESID 47 (V): CA 62.149 62.149 59.925 2.224 RESID 47 (V): CB 32.807 32.807 34.757 -1.950 RESID 47 (V): H 7.582 7.582 7.525 0.057 RESID 48 (N): N 120.091 120.091 120.113 -0.022 RESID 48 (N): HA 4.658 4.658 4.917 -0.259 RESID 48 (N): CA 53.478 53.478 52.933 0.545 RESID 48 (N): CB 38.573 38.573 37.186 1.387 RESID 48 (N): H 8.053 8.053 8.635 -0.582 RESID 49 (V): N 118.854 118.854 120.316 -1.462 RESID 49 (V): HA 4.133 4.133 4.225 -0.092 RESID 49 (V): C 172.595 172.595 174.041 -1.446 RESID 49 (V): CA 62.049 62.049 60.381 1.668 RESID 49 (V): CB 33.271 33.271 33.531 -0.260 RESID 49 (V): H 7.685 7.685 7.462 0.223 RESID 50 (S): N 118.689 118.689 121.585 -2.896 RESID 50 (S): HA 4.466 4.466 4.243 0.223 RESID 50 (S): C 171.430 171.430 172.417 -0.987 RESID 50 (S): CA 58.128 58.128 57.377 0.751 RESID 50 (S): CB 63.916 63.916 64.524 -0.608 RESID 50 (S): H 8.075 8.075 7.997 0.078 RESID 51 (L): N 123.536 123.536 119.900 3.636 RESID 51 (L): HA 4.305 4.305 4.697 -0.392 RESID 51 (L): C 174.110 174.110 175.859 -1.749 RESID 51 (L): CA 55.145 55.145 54.341 0.804 RESID 51 (L): CB 42.674 42.674 44.498 -1.824 RESID 51 (L): H 7.991 7.991 7.815 0.176 RESID 52 (V): N 119.649 119.649 118.925 0.724 RESID 52 (V): HA 3.992 3.992 4.246 -0.254 RESID 52 (V): C 172.476 172.476 176.803 -4.327 RESID 52 (V): CA 62.772 62.772 62.697 0.075 RESID 52 (V): CB 33.066 33.066 32.639 0.427 RESID 52 (V): H 7.536 7.536 8.145 -0.609 RESID 53 (K): N 122.004 122.004 122.618 -0.614 RESID 53 (K): HA 4.354 4.354 4.204 0.150 RESID 53 (K): CA 56.567 56.567 59.752 -3.185 RESID 53 (K): CB 31.689 31.689 30.005 1.684 RESID 53 (K): H 8.038 8.038 8.490 -0.452 RESID 54 (P): HA 4.353 4.353 4.481 -0.128 RESID 54 (P): CA 65.103 65.103 65.016 0.087 RESID 54 (P): CB 32.193 32.193 30.955 1.238 RESID 55 (T): N 111.485 111.485 111.455 0.030 RESID 55 (T): HA 3.910 3.910 4.768 -0.858 RESID 55 (T): C 172.822 172.822 176.650 -3.828 RESID 55 (T): CA 65.030 65.030 63.575 1.455 RESID 55 (T): CB 68.882 68.882 69.288 -0.406 RESID 55 (T): H 7.722 7.722 7.652 0.070 RESID 56 (V): N 121.165 121.165 120.632 0.533 RESID 56 (V): HA 3.772 3.772 3.745 0.027 RESID 56 (V): C 174.904 174.904 176.759 -1.855 RESID 56 (V): CA 64.971 64.971 66.272 -1.300 RESID 56 (V): CB 31.989 31.989 30.454 1.535 RESID 56 (V): H 7.597 7.597 7.722 -0.125 RESID 57 (Y): N 122.177 122.177 118.755 3.422 RESID 57 (Y): HA 4.227 4.227 4.229 -0.002 RESID 57 (Y): C 174.969 174.969 177.434 -2.465 RESID 57 (Y): CA 60.755 60.755 59.825 0.930 RESID 57 (Y): CB 38.453 38.453 36.737 1.716 RESID 57 (Y): H 7.964 7.964 7.984 -0.020 RESID 58 (V): N 119.069 119.069 119.026 0.043 RESID 58 (V): HA 3.529 3.529 3.350 0.179 RESID 58 (V): C 174.250 174.250 177.100 -2.850 RESID 58 (V): CA 66.223 66.223 64.447 1.776 RESID 58 (V): CB 31.803 31.803 30.696 1.107 RESID 58 (V): H 8.018 8.018 7.257 0.761 RESID 59 (Y): N 120.360 120.360 120.910 -0.550 RESID 59 (Y): HA 4.115 4.115 3.972 0.143 RESID 59 (Y): C 173.899 173.899 177.731 -3.832 RESID 59 (Y): CA 60.929 60.929 61.381 -0.452 RESID 59 (Y): CB 38.602 38.602 37.895 0.707 RESID 59 (Y): H 8.142 8.142 7.848 0.294 RESID 60 (S): N 113.480 113.480 113.109 0.371 RESID 60 (S): HA 3.979 3.979 4.009 -0.030 RESID 60 (S): C 172.887 172.887 176.750 -3.863 RESID 60 (S): CA 60.987 60.987 61.155 -0.168 RESID 60 (S): CB 63.267 63.267 62.794 0.473 RESID 60 (S): H 8.057 8.057 7.649 0.408 RESID 61 (R): N 120.962 120.962 121.655 -0.693 RESID 61 (R): HA 4.103 4.103 3.949 0.154 RESID 61 (R): C 175.399 175.399 178.697 -3.298 RESID 61 (R): CA 57.427 57.427 59.042 -1.615 RESID 61 (R): CB 30.008 30.008 29.918 0.090 RESID 61 (R): H 7.606 7.606 7.321 0.285 RESID 62 (V): N 117.852 117.852 115.998 1.854 RESID 62 (V): HA 3.805 3.805 3.679 0.126 RESID 62 (V): C 174.155 174.155 177.472 -3.317 RESID 62 (V): CA 64.458 64.458 66.123 -1.665 RESID 62 (V): CB 31.969 31.969 31.343 0.626 RESID 62 (V): H 7.848 7.848 7.884 -0.036 RESID 63 (K): N 119.254 119.254 119.991 -0.737 RESID 63 (K): HA 4.051 4.051 3.950 0.101 RESID 63 (K): C 173.615 173.615 178.416 -4.801 RESID 63 (K): CA 56.727 56.727 58.597 -1.870 RESID 63 (K): CB 32.105 32.105 32.444 -0.339 RESID 63 (K): H 7.759 7.759 7.414 0.345 RESID 64 (N): N 117.696 117.696 116.256 1.440 RESID 64 (N): HA 4.642 4.642 4.473 0.169 RESID 64 (N): C 171.750 171.750 176.319 -4.569 RESID 64 (N): CA 53.313 53.313 54.608 -1.295 RESID 64 (N): CB 39.260 39.260 39.085 0.175 RESID 64 (N): H 7.615 7.615 8.085 -0.470 N HA C CA CB H RESID 10 (G): 2.383 ----- -2.394 1.435 ----- 0.365 RESID 11 (T): -2.772 0.018 -3.348 0.139 0.442 -0.036 RESID 12 (L): -5.723 -0.182 -2.005 1.588 0.944 -0.728 RESID 13 (I): -0.926 -0.094 -3.478 -0.236 -0.538 0.481 RESID 14 (V): -0.485 -0.034 -3.819 -0.916 0.609 -0.219 RESID 15 (N): 2.258 -0.134 -3.866 -0.931 0.213 -0.155 RESID 16 (S): 0.019 -0.265 ----- 0.770 0.247 0.473 RESID 17 (V): -0.066 -0.167 -2.596 1.078 -0.154 -0.116 RESID 18 (L): -1.082 -0.202 -2.790 0.578 -0.532 0.448 RESID 19 (L): -2.360 -0.007 -3.390 0.114 0.268 0.113 RESID 20 (F): -0.663 0.049 -3.120 -0.367 -0.246 -0.315 RESID 21 (L): -1.105 -0.301 -3.619 -0.176 0.858 0.750 RESID 22 (A): -0.388 -0.300 -4.482 0.985 -0.513 0.709 RESID 23 (F): -1.935 -0.239 -3.155 -0.774 -0.759 -0.188 RESID 24 (V): -0.506 -0.395 -3.214 0.663 0.186 -0.249 RESID 25 (V): 1.814 -0.294 -3.312 1.555 0.408 0.794 RESID 26 (F): 1.264 -0.241 -2.267 0.277 0.158 1.285 RESID 27 (L): 3.416 -0.358 -3.935 0.504 0.158 0.177 RESID 28 (L): -0.513 -0.123 -3.426 0.476 0.295 -0.108 RESID 29 (V): 0.670 -0.527 -3.097 1.748 -0.334 1.072 RESID 30 (T): 0.166 -0.501 ----- 1.877 -1.228 -0.304 RESID 31 (L): -0.002 -0.065 -1.308 0.375 0.103 0.323 RESID 32 (A): 3.492 -0.083 -4.556 1.112 -0.335 0.826 RESID 33 (I): -0.260 -0.077 -3.064 0.453 0.264 0.697 RESID 34 (L): -0.940 -0.035 -2.003 0.505 0.563 0.325 RESID 35 (T): 1.012 -0.248 -2.446 1.975 0.130 0.045 RESID 36 (A): 1.476 -0.083 -2.676 0.688 -0.146 0.399 RESID 37 (L): -1.388 -0.124 -2.519 0.423 1.205 0.823 RESID 38 (R): -0.415 0.048 -3.127 -1.337 -0.414 0.686 RESID 39 (L): 2.494 0.309 -2.874 -0.468 0.610 0.634 RESID 40 (A): 1.795 -0.090 -2.826 0.176 0.372 0.842 RESID 41 (A): -0.794 -0.163 -3.362 -0.226 -0.213 0.005 RESID 42 (Y): -0.513 0.105 -3.147 0.001 1.544 -0.217 RESID 43 (A): 1.704 -0.054 -2.783 -0.026 0.513 0.599 RESID 44 (A): 0.374 -0.159 -2.891 0.082 -0.419 0.216 RESID 45 (N): -1.980 -0.189 ----- -0.026 -1.619 -0.302 RESID 46 (I): 1.685 -0.338 -2.376 0.295 0.040 0.154 RESID 47 (V): 2.599 -0.312 -2.612 2.224 -1.950 0.057 RESID 48 (N): -0.022 -0.259 ----- 0.545 1.387 -0.582 RESID 49 (V): -1.462 -0.092 -1.446 1.668 -0.260 0.223 RESID 50 (S): -2.896 0.223 -0.987 0.751 -0.608 0.078 RESID 51 (L): 3.636 -0.392 -1.749 0.804 -1.824 0.176 RESID 52 (V): 0.724 -0.254 -4.327 0.075 0.427 -0.609 RESID 53 (K): -0.614 0.150 ----- -3.185 1.684 -0.452 RESID 54 (P): ----- -0.128 ----- 0.087 1.238 ----- RESID 55 (T): 0.030 -0.858 -3.828 1.455 -0.406 0.070 RESID 56 (V): 0.533 0.027 -1.855 -1.300 1.535 -0.125 RESID 57 (Y): 3.422 -0.002 -2.465 0.930 1.716 -0.020 RESID 58 (V): 0.043 0.179 -2.850 1.776 1.107 0.761 RESID 59 (Y): -0.550 0.143 -3.832 -0.452 0.707 0.294 RESID 60 (S): 0.371 -0.030 -3.863 -0.168 0.473 0.408 RESID 61 (R): -0.693 0.154 -3.298 -1.615 0.090 0.285 RESID 62 (V): 1.854 0.126 -3.317 -1.665 0.626 -0.036 RESID 63 (K): -0.737 0.101 -4.801 -1.870 -0.339 0.345 RESID 64 (N): 1.440 0.169 -4.569 -1.295 0.175 -0.470 DATA CS_STAT_INFO N RMS: 1.776 ppm Count: 55 Average Difference: -0.133 +/- 1.787 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 57 Average Difference: 0.114 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 3.135 ppm Count: 50 Average Difference: 3.015 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 56 Average Difference: -0.220 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 0.814 ppm Count: 55 Average Difference: -0.166 +/- 0.804 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 55 Average Difference: -0.182 +/- 0.463 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 115.585 -1.893 RESID 9 (T): HA 4.213 4.213 4.563 -0.350 RESID 9 (T): C 172.757 172.757 175.173 -2.416 RESID 9 (T): CA 62.810 62.810 62.490 0.320 RESID 9 (T): CB 69.878 69.878 69.421 0.457 RESID 9 (T): H 7.930 7.930 8.710 -0.780 RESID 10 (G): N 110.842 110.842 110.630 0.212 RESID 10 (G): C 171.923 171.923 173.872 -1.949 RESID 10 (G): CA 46.099 46.099 44.744 1.355 RESID 10 (G): H 8.266 8.266 8.103 0.163 RESID 11 (T): N 113.754 113.754 116.834 -3.080 RESID 11 (T): HA 4.220 4.220 4.309 -0.089 RESID 11 (T): C 171.906 171.906 174.598 -2.692 RESID 11 (T): CA 62.721 62.721 63.672 -0.952 RESID 11 (T): CB 69.549 69.549 68.657 0.892 RESID 11 (T): H 7.753 7.753 7.943 -0.190 RESID 12 (L): N 123.669 123.669 126.481 -2.812 RESID 12 (L): HA 4.240 4.240 4.531 -0.291 RESID 12 (L): C 175.221 175.221 178.313 -3.092 RESID 12 (L): CA 56.799 56.799 55.568 1.231 RESID 12 (L): CB 42.536 42.536 42.660 -0.124 RESID 12 (L): H 7.980 7.980 8.610 -0.630 RESID 13 (I): N 120.086 120.086 121.941 -1.855 RESID 13 (I): HA 3.913 3.913 3.678 0.235 RESID 13 (I): C 173.425 173.425 177.538 -4.113 RESID 13 (I): CA 62.889 62.889 64.633 -1.744 RESID 13 (I): CB 38.249 38.249 37.772 0.477 RESID 13 (I): H 7.861 7.861 8.134 -0.273 RESID 14 (V): N 119.785 119.785 119.505 0.280 RESID 14 (V): HA 3.790 3.790 3.646 0.144 RESID 14 (V): C 173.429 173.429 177.983 -4.554 RESID 14 (V): CA 64.409 64.409 66.412 -2.003 RESID 14 (V): CB 32.007 32.007 31.477 0.530 RESID 14 (V): H 7.549 7.549 8.148 -0.599 RESID 15 (N): N 119.567 119.567 117.240 2.327 RESID 15 (N): HA 4.549 4.549 4.632 -0.083 RESID 15 (N): C 173.619 173.619 177.784 -4.165 RESID 15 (N): CA 54.805 54.805 55.676 -0.871 RESID 15 (N): CB 38.824 38.824 38.347 0.477 RESID 15 (N): H 8.010 8.010 7.954 0.056 RESID 16 (S): N 116.730 116.730 117.008 -0.278 RESID 16 (S): HA 4.177 4.177 4.447 -0.270 RESID 16 (S): CA 61.705 61.705 61.224 0.481 RESID 16 (S): CB 63.752 63.752 63.584 0.168 RESID 16 (S): H 8.039 8.039 8.247 -0.208 RESID 17 (V): N 122.062 122.062 122.400 -0.338 RESID 17 (V): HA 3.677 3.677 3.828 -0.151 RESID 17 (V): C 174.474 174.474 177.401 -2.927 RESID 17 (V): CA 66.671 66.671 65.829 0.842 RESID 17 (V): CB 31.531 31.531 31.690 -0.159 RESID 17 (V): H 7.896 7.896 8.345 -0.449 RESID 18 (L): N 119.103 119.103 120.399 -1.296 RESID 18 (L): HA 3.998 3.998 4.222 -0.224 RESID 18 (L): C 175.511 175.511 177.994 -2.483 RESID 18 (L): CA 58.107 58.107 57.820 0.287 RESID 18 (L): CB 41.593 41.593 42.221 -0.628 RESID 18 (L): H 7.857 7.857 7.548 0.309 RESID 19 (L): N 118.291 118.291 119.768 -1.477 RESID 19 (L): HA 4.152 4.152 4.007 0.145 RESID 19 (L): C 175.156 175.156 178.975 -3.819 RESID 19 (L): CA 58.011 58.011 57.804 0.207 RESID 19 (L): CB 42.027 42.027 41.880 0.147 RESID 19 (L): H 7.745 7.745 7.433 0.312 RESID 20 (F): N 118.415 118.415 119.565 -1.150 RESID 20 (F): HA 4.188 4.188 4.084 0.104 RESID 20 (F): C 174.260 174.260 177.357 -3.097 RESID 20 (F): CA 61.626 61.626 62.093 -0.467 RESID 20 (F): CB 38.643 38.643 39.024 -0.381 RESID 20 (F): H 8.002 8.002 8.702 -0.700 RESID 21 (L): N 118.571 118.571 119.573 -1.002 RESID 21 (L): HA 3.797 3.797 4.097 -0.300 RESID 21 (L): C 175.324 175.324 179.029 -3.705 RESID 21 (L): CA 58.128 58.128 58.302 -0.174 RESID 21 (L): CB 41.957 41.957 41.023 0.934 RESID 21 (L): H 8.456 8.456 7.710 0.746 RESID 22 (A): N 120.775 120.775 120.887 -0.112 RESID 22 (A): HA 3.779 3.779 4.182 -0.403 RESID 22 (A): C 175.697 175.697 180.199 -4.502 RESID 22 (A): CA 55.721 55.721 54.727 0.994 RESID 22 (A): CB 17.788 17.788 18.239 -0.451 RESID 22 (A): H 8.353 8.353 7.586 0.767 RESID 23 (F): N 117.860 117.860 119.841 -1.981 RESID 23 (F): HA 4.108 4.108 4.201 -0.093 RESID 23 (F): C 173.859 173.859 176.985 -3.126 RESID 23 (F): CA 61.271 61.271 61.824 -0.553 RESID 23 (F): CB 38.853 38.853 39.598 -0.745 RESID 23 (F): H 8.121 8.121 8.097 0.024 RESID 24 (V): N 119.181 119.181 119.856 -0.675 RESID 24 (V): HA 3.134 3.134 3.559 -0.425 RESID 24 (V): C 174.684 174.684 177.990 -3.306 RESID 24 (V): CA 67.419 67.419 66.621 0.798 RESID 24 (V): CB 31.106 31.106 30.887 0.219 RESID 24 (V): H 8.124 8.124 8.514 -0.390 RESID 25 (V): N 119.215 119.215 117.167 2.048 RESID 25 (V): HA 3.324 3.324 3.560 -0.236 RESID 25 (V): C 174.244 174.244 177.847 -3.603 RESID 25 (V): CA 67.740 67.740 66.416 1.324 RESID 25 (V): CB 31.270 31.270 30.896 0.374 RESID 25 (V): H 8.250 8.250 7.472 0.778 RESID 26 (F): N 119.875 119.875 119.616 0.259 RESID 26 (F): HA 3.900 3.900 4.124 -0.224 RESID 26 (F): C 175.371 175.371 177.956 -2.585 RESID 26 (F): CA 61.651 61.651 62.530 -0.879 RESID 26 (F): CB 38.760 38.760 38.797 -0.038 RESID 26 (F): H 8.413 8.413 7.303 1.110 RESID 27 (L): N 122.548 122.548 119.640 2.908 RESID 27 (L): HA 3.533 3.533 3.828 -0.295 RESID 27 (L): C 175.256 175.256 178.895 -3.639 RESID 27 (L): CA 58.211 58.211 57.874 0.336 RESID 27 (L): CB 41.564 41.564 41.481 0.083 RESID 27 (L): H 8.453 8.453 8.411 0.042 RESID 28 (L): N 119.385 119.385 119.613 -0.228 RESID 28 (L): HA 3.799 3.799 3.849 -0.050 RESID 28 (L): C 175.881 175.881 179.388 -3.507 RESID 28 (L): CA 58.492 58.492 58.039 0.453 RESID 28 (L): CB 41.760 41.760 41.389 0.371 RESID 28 (L): H 8.248 8.248 8.417 -0.169 RESID 29 (V): N 118.515 118.515 117.162 1.353 RESID 29 (V): HA 3.319 3.319 3.711 -0.392 RESID 29 (V): C 174.734 174.734 177.517 -2.783 RESID 29 (V): CA 67.192 67.192 65.660 1.532 RESID 29 (V): CB 31.175 31.175 32.049 -0.874 RESID 29 (V): H 8.446 8.446 7.322 1.124 RESID 30 (T): N 117.313 117.313 116.981 0.332 RESID 30 (T): HA 3.432 3.432 3.869 -0.437 RESID 30 (T): CA 68.606 68.606 66.539 2.067 RESID 30 (T): CB 67.147 67.147 68.438 -1.291 RESID 30 (T): H 7.923 7.923 8.133 -0.210 RESID 31 (L): N 120.629 120.629 121.509 -0.880 RESID 31 (L): HA 3.858 3.858 4.042 -0.184 RESID 31 (L): C 177.164 177.164 178.539 -1.375 RESID 31 (L): CA 58.145 58.145 57.801 0.344 RESID 31 (L): CB 41.615 41.615 41.029 0.586 RESID 31 (L): H 8.382 8.382 8.309 0.073 RESID 32 (A): N 125.216 125.216 121.820 3.396 RESID 32 (A): HA 3.836 3.836 3.913 -0.077 RESID 32 (A): C 175.968 175.968 180.705 -4.737 RESID 32 (A): CA 55.918 55.918 54.839 1.079 RESID 32 (A): CB 17.802 17.802 18.157 -0.355 RESID 32 (A): H 8.517 8.517 7.620 0.897 RESID 33 (I): N 118.722 118.722 118.960 -0.238 RESID 33 (I): HA 3.481 3.481 3.544 -0.063 RESID 33 (I): C 175.004 175.004 178.047 -3.043 RESID 33 (I): CA 65.554 65.554 65.090 0.464 RESID 33 (I): CB 37.657 37.657 37.391 0.266 RESID 33 (I): H 8.288 8.288 7.603 0.685 RESID 34 (L): N 118.987 118.987 119.667 -0.680 RESID 34 (L): HA 3.893 3.893 3.920 -0.027 RESID 34 (L): C 176.439 176.439 178.540 -2.101 RESID 34 (L): CA 58.436 58.436 57.862 0.574 RESID 34 (L): CB 42.152 42.152 41.558 0.594 RESID 34 (L): H 8.493 8.493 8.083 0.410 RESID 35 (T): N 116.630 116.630 114.851 1.779 RESID 35 (T): HA 3.652 3.652 3.899 -0.247 RESID 35 (T): C 173.366 173.366 176.035 -2.669 RESID 35 (T): CA 68.153 68.153 66.752 1.401 RESID 35 (T): CB 68.162 68.162 68.527 -0.365 RESID 35 (T): H 8.215 8.215 8.153 0.062 RESID 36 (A): N 124.667 124.667 123.405 1.262 RESID 36 (A): HA 3.864 3.864 3.940 -0.076 RESID 36 (A): C 176.510 176.510 179.455 -2.945 RESID 36 (A): CA 55.758 55.758 55.128 0.630 RESID 36 (A): CB 18.054 18.054 18.146 -0.092 RESID 36 (A): H 8.358 8.358 8.071 0.287 RESID 37 (L): N 116.565 116.565 117.839 -1.274 RESID 37 (L): HA 3.973 3.973 4.112 -0.139 RESID 37 (L): C 176.538 176.538 179.188 -2.650 RESID 37 (L): CA 57.853 57.853 57.242 0.611 RESID 37 (L): CB 42.018 42.018 40.602 1.416 RESID 37 (L): H 8.360 8.360 7.563 0.797 RESID 38 (R): N 119.392 119.392 119.898 -0.506 RESID 38 (R): HA 4.104 4.104 4.063 0.041 RESID 38 (R): C 176.208 176.208 179.307 -3.099 RESID 38 (R): CA 58.100 58.100 59.016 -0.916 RESID 38 (R): CB 29.502 29.502 29.625 -0.123 RESID 38 (R): H 8.082 8.082 7.407 0.675 RESID 39 (L): N 120.438 120.438 118.324 2.114 RESID 39 (L): HA 4.243 4.243 3.860 0.383 RESID 39 (L): C 175.702 175.702 178.372 -2.670 RESID 39 (L): CA 56.979 56.979 58.444 -1.465 RESID 39 (L): CB 41.893 41.893 41.526 0.367 RESID 39 (L): H 8.446 8.446 7.809 0.637 RESID 40 (A): N 122.512 122.512 120.551 1.961 RESID 40 (A): HA 3.975 3.975 4.076 -0.101 RESID 40 (A): C 175.838 175.838 178.554 -2.716 RESID 40 (A): CA 54.710 54.710 54.539 0.171 RESID 40 (A): CB 18.319 18.319 17.960 0.359 RESID 40 (A): H 8.321 8.321 7.388 0.933 RESID 41 (A): N 119.754 119.754 120.494 -0.740 RESID 41 (A): HA 4.024 4.024 4.192 -0.168 RESID 41 (A): C 176.517 176.517 179.879 -3.362 RESID 41 (A): CA 54.486 54.486 54.693 -0.207 RESID 41 (A): CB 18.468 18.468 18.776 -0.308 RESID 41 (A): H 8.038 8.038 8.030 0.008 RESID 42 (Y): N 118.272 118.272 118.680 -0.408 RESID 42 (Y): HA 4.326 4.326 4.322 0.004 RESID 42 (Y): C 174.633 174.633 178.077 -3.444 RESID 42 (Y): CA 60.098 60.098 59.629 0.469 RESID 42 (Y): CB 38.936 38.936 37.429 1.507 RESID 42 (Y): H 7.814 7.814 7.990 -0.176 RESID 43 (A): N 122.908 122.908 121.540 1.368 RESID 43 (A): HA 4.111 4.111 4.264 -0.153 RESID 43 (A): C 175.241 175.241 178.225 -2.984 RESID 43 (A): CA 53.842 53.842 54.072 -0.230 RESID 43 (A): CB 18.427 18.427 17.592 0.835 RESID 43 (A): H 8.172 8.172 7.560 0.612 RESID 44 (A): N 119.906 119.906 119.290 0.616 RESID 44 (A): HA 4.051 4.051 4.272 -0.221 RESID 44 (A): C 175.092 175.092 178.104 -3.012 RESID 44 (A): CA 53.611 53.611 53.537 0.074 RESID 44 (A): CB 18.689 18.689 19.166 -0.477 RESID 44 (A): H 7.953 7.953 7.739 0.214 RESID 45 (N): N 114.984 114.984 117.320 -2.336 RESID 45 (N): HA 4.541 4.541 4.804 -0.263 RESID 45 (N): CA 54.506 54.506 54.842 -0.336 RESID 45 (N): CB 38.602 38.602 39.475 -0.873 RESID 45 (N): H 7.847 7.847 8.332 -0.485 RESID 46 (I): N 119.155 119.155 116.969 2.186 RESID 46 (I): HA 4.033 4.033 4.322 -0.289 RESID 46 (I): C 173.344 173.344 175.730 -2.386 RESID 46 (I): CA 62.357 62.357 61.931 0.426 RESID 46 (I): CB 38.657 38.657 38.333 0.324 RESID 46 (I): H 7.790 7.790 7.662 0.128 RESID 47 (V): N 117.526 117.526 117.519 0.007 RESID 47 (V): HA 4.133 4.133 4.365 -0.232 RESID 47 (V): C 172.672 172.672 175.088 -2.416 RESID 47 (V): CA 62.149 62.149 60.457 1.692 RESID 47 (V): CB 32.807 32.807 35.000 -2.193 RESID 47 (V): H 7.582 7.582 7.496 0.086 RESID 48 (N): N 120.091 120.091 119.963 0.128 RESID 48 (N): HA 4.658 4.658 4.871 -0.213 RESID 48 (N): CA 53.478 53.478 53.089 0.390 RESID 48 (N): CB 38.573 38.573 37.572 1.001 RESID 48 (N): H 8.053 8.053 8.690 -0.637 RESID 49 (V): N 118.854 118.854 119.898 -1.044 RESID 49 (V): HA 4.133 4.133 4.176 -0.043 RESID 49 (V): C 172.595 172.595 174.579 -1.984 RESID 49 (V): CA 62.049 62.049 61.393 0.656 RESID 49 (V): CB 33.271 33.271 33.910 -0.639 RESID 49 (V): H 7.685 7.685 7.560 0.125 RESID 50 (S): N 118.689 118.689 119.135 -0.446 RESID 50 (S): HA 4.466 4.466 4.204 0.262 RESID 50 (S): C 171.430 171.430 172.515 -1.085 RESID 50 (S): CA 58.128 58.128 57.581 0.547 RESID 50 (S): CB 63.916 63.916 63.845 0.071 RESID 50 (S): H 8.075 8.075 8.002 0.073 RESID 51 (L): N 123.536 123.536 122.751 0.785 RESID 51 (L): HA 4.305 4.305 4.763 -0.458 RESID 51 (L): C 174.110 174.110 175.181 -1.071 RESID 51 (L): CA 55.145 55.145 54.290 0.855 RESID 51 (L): CB 42.674 42.674 44.694 -2.020 RESID 51 (L): H 7.991 7.991 8.082 -0.091 RESID 52 (V): N 119.649 119.649 118.979 0.670 RESID 52 (V): HA 3.992 3.992 4.246 -0.254 RESID 52 (V): C 172.476 172.476 176.764 -4.288 RESID 52 (V): CA 62.772 62.772 62.707 0.065 RESID 52 (V): CB 33.066 33.066 32.712 0.354 RESID 52 (V): H 7.536 7.536 8.182 -0.646 RESID 53 (K): N 122.004 122.004 122.711 -0.707 RESID 53 (K): HA 4.354 4.354 4.202 0.152 RESID 53 (K): CA 56.567 56.567 59.757 -3.190 RESID 53 (K): CB 31.689 31.689 30.032 1.657 RESID 53 (K): H 8.038 8.038 8.508 -0.470 RESID 54 (P): HA 4.353 4.353 4.450 -0.097 RESID 54 (P): CA 65.103 65.103 64.824 0.279 RESID 54 (P): CB 32.193 32.193 30.973 1.220 RESID 55 (T): N 111.485 111.485 110.334 1.151 RESID 55 (T): HA 3.910 3.910 4.689 -0.779 RESID 55 (T): C 172.822 172.822 176.592 -3.770 RESID 55 (T): CA 65.030 65.030 62.775 2.255 RESID 55 (T): CB 68.882 68.882 69.275 -0.393 RESID 55 (T): H 7.722 7.722 7.637 0.085 RESID 56 (V): N 121.165 121.165 120.760 0.405 RESID 56 (V): HA 3.772 3.772 3.664 0.108 RESID 56 (V): C 174.904 174.904 176.991 -2.087 RESID 56 (V): CA 64.971 64.971 66.043 -1.072 RESID 56 (V): CB 31.989 31.989 31.267 0.722 RESID 56 (V): H 7.597 7.597 7.632 -0.035 RESID 57 (Y): N 122.177 122.177 117.658 4.519 RESID 57 (Y): HA 4.227 4.227 4.198 0.029 RESID 57 (Y): C 174.969 174.969 177.056 -2.087 RESID 57 (Y): CA 60.755 60.755 59.417 1.338 RESID 57 (Y): CB 38.453 38.453 36.873 1.580 RESID 57 (Y): H 7.964 7.964 8.087 -0.123 RESID 58 (V): N 119.069 119.069 119.593 -0.524 RESID 58 (V): HA 3.529 3.529 3.153 0.376 RESID 58 (V): C 174.250 174.250 177.205 -2.955 RESID 58 (V): CA 66.223 66.223 65.347 0.876 RESID 58 (V): CB 31.803 31.803 31.294 0.509 RESID 58 (V): H 8.018 8.018 7.242 0.776 RESID 59 (Y): N 120.360 120.360 120.833 -0.473 RESID 59 (Y): HA 4.115 4.115 3.919 0.196 RESID 59 (Y): C 173.899 173.899 177.733 -3.834 RESID 59 (Y): CA 60.929 60.929 61.164 -0.235 RESID 59 (Y): CB 38.602 38.602 37.764 0.839 RESID 59 (Y): H 8.142 8.142 7.876 0.266 RESID 60 (S): N 113.480 113.480 113.453 0.027 RESID 60 (S): HA 3.979 3.979 3.956 0.023 RESID 60 (S): C 172.887 172.887 176.650 -3.763 RESID 60 (S): CA 60.987 60.987 61.837 -0.850 RESID 60 (S): CB 63.267 63.267 62.945 0.322 RESID 60 (S): H 8.057 8.057 7.733 0.324 RESID 61 (R): N 120.962 120.962 121.792 -0.830 RESID 61 (R): HA 4.103 4.103 4.070 0.033 RESID 61 (R): C 175.399 175.399 178.916 -3.517 RESID 61 (R): CA 57.427 57.427 59.185 -1.758 RESID 61 (R): CB 30.008 30.008 30.056 -0.049 RESID 61 (R): H 7.606 7.606 7.348 0.258 RESID 62 (V): N 117.852 117.852 119.591 -1.739 RESID 62 (V): HA 3.805 3.805 3.648 0.157 RESID 62 (V): C 174.155 174.155 177.729 -3.574 RESID 62 (V): CA 64.458 64.458 66.178 -1.720 RESID 62 (V): CB 31.969 31.969 31.524 0.445 RESID 62 (V): H 7.848 7.848 8.164 -0.316 RESID 63 (K): N 119.254 119.254 119.471 -0.217 RESID 63 (K): HA 4.051 4.051 3.984 0.067 RESID 63 (K): C 173.615 173.615 178.247 -4.632 RESID 63 (K): CA 56.727 56.727 58.484 -1.757 RESID 63 (K): CB 32.105 32.105 32.601 -0.496 RESID 63 (K): H 7.759 7.759 7.518 0.241 RESID 64 (N): N 117.696 117.696 116.616 1.080 RESID 64 (N): HA 4.642 4.642 4.445 0.197 RESID 64 (N): C 171.750 171.750 176.302 -4.552 RESID 64 (N): CA 53.313 53.313 54.451 -1.138 RESID 64 (N): CB 39.260 39.260 38.690 0.570 RESID 64 (N): H 7.615 7.615 8.087 -0.472 N HA C CA CB H RESID 10 (G): 0.212 ----- -1.949 1.355 ----- 0.163 RESID 11 (T): -3.080 -0.089 -2.692 -0.952 0.892 -0.190 RESID 12 (L): -2.812 -0.291 -3.092 1.231 -0.124 -0.630 RESID 13 (I): -1.855 0.235 -4.113 -1.744 0.477 -0.273 RESID 14 (V): 0.280 0.144 -4.554 -2.003 0.530 -0.599 RESID 15 (N): 2.327 -0.083 -4.165 -0.871 0.477 0.056 RESID 16 (S): -0.278 -0.270 ----- 0.481 0.168 -0.208 RESID 17 (V): -0.338 -0.151 -2.927 0.842 -0.159 -0.449 RESID 18 (L): -1.296 -0.224 -2.483 0.287 -0.628 0.309 RESID 19 (L): -1.477 0.145 -3.819 0.207 0.147 0.312 RESID 20 (F): -1.150 0.104 -3.097 -0.467 -0.381 -0.700 RESID 21 (L): -1.002 -0.300 -3.705 -0.174 0.934 0.746 RESID 22 (A): -0.112 -0.403 -4.502 0.994 -0.451 0.767 RESID 23 (F): -1.981 -0.093 -3.126 -0.553 -0.745 0.024 RESID 24 (V): -0.675 -0.425 -3.306 0.798 0.219 -0.390 RESID 25 (V): 2.048 -0.236 -3.603 1.324 0.374 0.778 RESID 26 (F): 0.259 -0.224 -2.585 -0.879 -0.038 1.110 RESID 27 (L): 2.908 -0.295 -3.639 0.336 0.083 0.042 RESID 28 (L): -0.228 -0.050 -3.507 0.453 0.371 -0.169 RESID 29 (V): 1.353 -0.392 -2.783 1.532 -0.874 1.124 RESID 30 (T): 0.332 -0.437 ----- 2.067 -1.291 -0.210 RESID 31 (L): -0.880 -0.184 -1.375 0.344 0.586 0.073 RESID 32 (A): 3.396 -0.077 -4.737 1.079 -0.355 0.897 RESID 33 (I): -0.238 -0.063 -3.043 0.464 0.266 0.685 RESID 34 (L): -0.680 -0.027 -2.101 0.574 0.594 0.410 RESID 35 (T): 1.779 -0.247 -2.669 1.401 -0.365 0.062 RESID 36 (A): 1.262 -0.076 -2.945 0.630 -0.092 0.287 RESID 37 (L): -1.274 -0.139 -2.650 0.611 1.416 0.797 RESID 38 (R): -0.506 0.041 -3.099 -0.916 -0.123 0.675 RESID 39 (L): 2.114 0.383 -2.670 -1.465 0.367 0.637 RESID 40 (A): 1.961 -0.101 -2.716 0.171 0.359 0.933 RESID 41 (A): -0.740 -0.168 -3.362 -0.207 -0.308 0.008 RESID 42 (Y): -0.408 0.004 -3.444 0.469 1.507 -0.176 RESID 43 (A): 1.368 -0.153 -2.984 -0.230 0.835 0.612 RESID 44 (A): 0.616 -0.221 -3.012 0.074 -0.477 0.214 RESID 45 (N): -2.336 -0.263 ----- -0.336 -0.873 -0.485 RESID 46 (I): 2.186 -0.289 -2.386 0.426 0.324 0.128 RESID 47 (V): 0.007 -0.232 -2.416 1.692 -2.193 0.086 RESID 48 (N): 0.128 -0.213 ----- 0.390 1.001 -0.637 RESID 49 (V): -1.044 -0.043 -1.984 0.656 -0.639 0.125 RESID 50 (S): -0.446 0.262 -1.085 0.547 0.071 0.073 RESID 51 (L): 0.785 -0.458 -1.071 0.855 -2.020 -0.091 RESID 52 (V): 0.670 -0.254 -4.288 0.065 0.354 -0.646 RESID 53 (K): -0.707 0.152 ----- -3.190 1.657 -0.470 RESID 54 (P): ----- -0.097 ----- 0.279 1.220 ----- RESID 55 (T): 1.151 -0.779 -3.770 2.255 -0.393 0.085 RESID 56 (V): 0.405 0.108 -2.087 -1.072 0.722 -0.035 RESID 57 (Y): 4.519 0.029 -2.087 1.338 1.580 -0.123 RESID 58 (V): -0.524 0.376 -2.955 0.876 0.509 0.776 RESID 59 (Y): -0.473 0.196 -3.834 -0.235 0.839 0.266 RESID 60 (S): 0.027 0.023 -3.763 -0.850 0.322 0.324 RESID 61 (R): -0.830 0.033 -3.517 -1.758 -0.049 0.258 RESID 62 (V): -1.739 0.157 -3.574 -1.720 0.445 -0.316 RESID 63 (K): -0.217 0.067 -4.632 -1.757 -0.496 0.241 RESID 64 (N): 1.080 0.197 -4.552 -1.138 0.570 -0.472 DATA CS_STAT_INFO N RMS: 1.517 ppm Count: 55 Average Difference: -0.036 +/- 1.531 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 57 Average Difference: 0.094 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 3.219 ppm Count: 50 Average Difference: 3.097 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 56 Average Difference: -0.088 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 0.785 ppm Count: 55 Average Difference: -0.138 +/- 0.780 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 55 Average Difference: -0.110 +/- 0.494 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 114.924 -1.232 RESID 9 (T): HA 4.213 4.213 4.568 -0.355 RESID 9 (T): C 172.757 172.757 175.118 -2.361 RESID 9 (T): CA 62.810 62.810 62.462 0.348 RESID 9 (T): CB 69.878 69.878 69.169 0.709 RESID 9 (T): H 7.930 7.930 8.534 -0.604 RESID 10 (G): N 110.842 110.842 108.586 2.256 RESID 10 (G): C 171.923 171.923 173.759 -1.836 RESID 10 (G): CA 46.099 46.099 44.609 1.490 RESID 10 (G): H 8.266 8.266 7.953 0.313 RESID 11 (T): N 113.754 113.754 117.539 -3.785 RESID 11 (T): HA 4.220 4.220 4.405 -0.185 RESID 11 (T): C 171.906 171.906 174.493 -2.587 RESID 11 (T): CA 62.721 62.721 62.714 0.007 RESID 11 (T): CB 69.549 69.549 68.874 0.675 RESID 11 (T): H 7.753 7.753 7.916 -0.163 RESID 12 (L): N 123.669 123.669 126.413 -2.744 RESID 12 (L): HA 4.240 4.240 4.683 -0.443 RESID 12 (L): C 175.221 175.221 177.560 -2.339 RESID 12 (L): CA 56.799 56.799 54.675 2.124 RESID 12 (L): CB 42.536 42.536 42.268 0.268 RESID 12 (L): H 7.980 7.980 8.697 -0.717 RESID 13 (I): N 120.086 120.086 121.569 -1.483 RESID 13 (I): HA 3.913 3.913 4.077 -0.165 RESID 13 (I): C 173.425 173.425 177.176 -3.751 RESID 13 (I): CA 62.889 62.889 63.407 -0.518 RESID 13 (I): CB 38.249 38.249 37.763 0.486 RESID 13 (I): H 7.861 7.861 8.038 -0.177 RESID 14 (V): N 119.785 119.785 119.674 0.111 RESID 14 (V): HA 3.790 3.790 3.782 0.008 RESID 14 (V): C 173.429 173.429 177.502 -4.073 RESID 14 (V): CA 64.409 64.409 66.122 -1.713 RESID 14 (V): CB 32.007 32.007 31.657 0.350 RESID 14 (V): H 7.549 7.549 8.045 -0.496 RESID 15 (N): N 119.567 119.567 115.091 4.476 RESID 15 (N): HA 4.549 4.549 4.553 -0.004 RESID 15 (N): C 173.619 173.619 177.052 -3.433 RESID 15 (N): CA 54.805 54.805 55.366 -0.561 RESID 15 (N): CB 38.824 38.824 38.108 0.716 RESID 15 (N): H 8.010 8.010 8.409 -0.399 RESID 16 (S): N 116.730 116.730 115.622 1.108 RESID 16 (S): HA 4.177 4.177 4.416 -0.239 RESID 16 (S): CA 61.705 61.705 60.831 0.874 RESID 16 (S): CB 63.752 63.752 63.511 0.241 RESID 16 (S): H 8.039 8.039 7.516 0.523 RESID 17 (V): N 122.062 122.062 122.580 -0.518 RESID 17 (V): HA 3.677 3.677 3.903 -0.226 RESID 17 (V): C 174.474 174.474 177.299 -2.825 RESID 17 (V): CA 66.671 66.671 64.987 1.684 RESID 17 (V): CB 31.531 31.531 31.472 0.059 RESID 17 (V): H 7.896 7.896 7.788 0.108 RESID 18 (L): N 119.103 119.103 119.975 -0.872 RESID 18 (L): HA 3.998 3.998 4.205 -0.207 RESID 18 (L): C 175.511 175.511 178.490 -2.979 RESID 18 (L): CA 58.107 58.107 57.655 0.452 RESID 18 (L): CB 41.593 41.593 42.044 -0.451 RESID 18 (L): H 7.857 7.857 7.399 0.458 RESID 19 (L): N 118.291 118.291 120.249 -1.958 RESID 19 (L): HA 4.152 4.152 4.167 -0.015 RESID 19 (L): C 175.156 175.156 178.964 -3.808 RESID 19 (L): CA 58.011 58.011 57.331 0.680 RESID 19 (L): CB 42.027 42.027 41.152 0.875 RESID 19 (L): H 7.745 7.745 7.576 0.169 RESID 20 (F): N 118.415 118.415 120.442 -2.027 RESID 20 (F): HA 4.188 4.188 4.292 -0.104 RESID 20 (F): C 174.260 174.260 177.653 -3.393 RESID 20 (F): CA 61.626 61.626 62.182 -0.556 RESID 20 (F): CB 38.643 38.643 39.050 -0.407 RESID 20 (F): H 8.002 8.002 8.708 -0.706 RESID 21 (L): N 118.571 118.571 119.467 -0.896 RESID 21 (L): HA 3.797 3.797 4.234 -0.437 RESID 21 (L): C 175.324 175.324 178.972 -3.648 RESID 21 (L): CA 58.128 58.128 57.770 0.358 RESID 21 (L): CB 41.957 41.957 41.080 0.877 RESID 21 (L): H 8.456 8.456 7.762 0.694 RESID 22 (A): N 120.775 120.775 121.552 -0.777 RESID 22 (A): HA 3.779 3.779 4.197 -0.418 RESID 22 (A): C 175.697 175.697 180.070 -4.373 RESID 22 (A): CA 55.721 55.721 54.682 1.039 RESID 22 (A): CB 17.788 17.788 18.391 -0.603 RESID 22 (A): H 8.353 8.353 7.635 0.718 RESID 23 (F): N 117.860 117.860 120.547 -2.687 RESID 23 (F): HA 4.108 4.108 4.520 -0.412 RESID 23 (F): C 173.859 173.859 176.957 -3.098 RESID 23 (F): CA 61.271 61.271 59.602 1.669 RESID 23 (F): CB 38.853 38.853 39.734 -0.881 RESID 23 (F): H 8.121 8.121 8.203 -0.082 RESID 24 (V): N 119.181 119.181 119.973 -0.792 RESID 24 (V): HA 3.134 3.134 3.420 -0.286 RESID 24 (V): C 174.684 174.684 177.563 -2.879 RESID 24 (V): CA 67.419 67.419 66.079 1.340 RESID 24 (V): CB 31.106 31.106 31.437 -0.331 RESID 24 (V): H 8.124 8.124 7.985 0.139 RESID 25 (V): N 119.215 119.215 116.298 2.917 RESID 25 (V): HA 3.324 3.324 3.623 -0.299 RESID 25 (V): C 174.244 174.244 177.556 -3.312 RESID 25 (V): CA 67.740 67.740 66.327 1.413 RESID 25 (V): CB 31.270 31.270 31.165 0.105 RESID 25 (V): H 8.250 8.250 7.353 0.897 RESID 26 (F): N 119.875 119.875 118.824 1.051 RESID 26 (F): HA 3.900 3.900 4.198 -0.298 RESID 26 (F): C 175.371 175.371 177.681 -2.310 RESID 26 (F): CA 61.651 61.651 61.092 0.559 RESID 26 (F): CB 38.760 38.760 38.784 -0.024 RESID 26 (F): H 8.413 8.413 7.212 1.201 RESID 27 (L): N 122.548 122.548 119.493 3.055 RESID 27 (L): HA 3.533 3.533 3.824 -0.291 RESID 27 (L): C 175.256 175.256 178.743 -3.487 RESID 27 (L): CA 58.211 58.211 57.633 0.577 RESID 27 (L): CB 41.564 41.564 41.151 0.413 RESID 27 (L): H 8.453 8.453 8.153 0.300 RESID 28 (L): N 119.385 119.385 119.618 -0.233 RESID 28 (L): HA 3.799 3.799 3.864 -0.065 RESID 28 (L): C 175.881 175.881 179.365 -3.484 RESID 28 (L): CA 58.492 58.492 57.901 0.591 RESID 28 (L): CB 41.760 41.760 41.392 0.368 RESID 28 (L): H 8.248 8.248 8.119 0.129 RESID 29 (V): N 118.515 118.515 117.536 0.979 RESID 29 (V): HA 3.319 3.319 3.839 -0.520 RESID 29 (V): C 174.734 174.734 177.775 -3.041 RESID 29 (V): CA 67.192 67.192 65.216 1.976 RESID 29 (V): CB 31.175 31.175 31.569 -0.394 RESID 29 (V): H 8.446 8.446 7.356 1.090 RESID 30 (T): N 117.313 117.313 117.272 0.041 RESID 30 (T): HA 3.432 3.432 3.908 -0.476 RESID 30 (T): CA 68.606 68.606 66.885 1.721 RESID 30 (T): CB 67.147 67.147 68.514 -1.367 RESID 30 (T): H 7.923 7.923 8.285 -0.362 RESID 31 (L): N 120.629 120.629 121.429 -0.800 RESID 31 (L): HA 3.858 3.858 4.041 -0.183 RESID 31 (L): C 177.164 177.164 178.505 -1.341 RESID 31 (L): CA 58.145 58.145 57.835 0.310 RESID 31 (L): CB 41.615 41.615 41.080 0.535 RESID 31 (L): H 8.382 8.382 8.203 0.179 RESID 32 (A): N 125.216 125.216 121.894 3.322 RESID 32 (A): HA 3.836 3.836 3.911 -0.075 RESID 32 (A): C 175.968 175.968 180.691 -4.723 RESID 32 (A): CA 55.918 55.918 54.838 1.080 RESID 32 (A): CB 17.802 17.802 18.165 -0.362 RESID 32 (A): H 8.517 8.517 7.684 0.833 RESID 33 (I): N 118.722 118.722 119.127 -0.405 RESID 33 (I): HA 3.481 3.481 3.594 -0.113 RESID 33 (I): C 175.004 175.004 178.146 -3.142 RESID 33 (I): CA 65.554 65.554 65.014 0.540 RESID 33 (I): CB 37.657 37.657 37.220 0.437 RESID 33 (I): H 8.288 8.288 7.674 0.614 RESID 34 (L): N 118.987 118.987 119.981 -0.994 RESID 34 (L): HA 3.893 3.893 3.992 -0.099 RESID 34 (L): C 176.439 176.439 178.877 -2.438 RESID 34 (L): CA 58.436 58.436 57.962 0.475 RESID 34 (L): CB 42.152 42.152 40.396 1.756 RESID 34 (L): H 8.493 8.493 8.087 0.406 RESID 35 (T): N 116.630 116.630 115.273 1.357 RESID 35 (T): HA 3.652 3.652 3.851 -0.199 RESID 35 (T): C 173.366 173.366 175.959 -2.593 RESID 35 (T): CA 68.153 68.153 66.669 1.484 RESID 35 (T): CB 68.162 68.162 68.558 -0.397 RESID 35 (T): H 8.215 8.215 8.213 0.002 RESID 36 (A): N 124.667 124.667 123.406 1.261 RESID 36 (A): HA 3.864 3.864 3.940 -0.076 RESID 36 (A): C 176.510 176.510 179.432 -2.922 RESID 36 (A): CA 55.758 55.758 55.135 0.623 RESID 36 (A): CB 18.054 18.054 18.172 -0.117 RESID 36 (A): H 8.358 8.358 8.066 0.291 RESID 37 (L): N 116.565 116.565 117.995 -1.430 RESID 37 (L): HA 3.973 3.973 4.094 -0.121 RESID 37 (L): C 176.538 176.538 179.145 -2.607 RESID 37 (L): CA 57.853 57.853 57.330 0.523 RESID 37 (L): CB 42.018 42.018 40.655 1.363 RESID 37 (L): H 8.360 8.360 7.555 0.805 RESID 38 (R): N 119.392 119.392 119.769 -0.377 RESID 38 (R): HA 4.104 4.104 4.061 0.043 RESID 38 (R): C 176.208 176.208 179.360 -3.152 RESID 38 (R): CA 58.100 58.100 59.290 -1.190 RESID 38 (R): CB 29.502 29.502 29.794 -0.292 RESID 38 (R): H 8.082 8.082 7.391 0.691 RESID 39 (L): N 120.438 120.438 118.000 2.438 RESID 39 (L): HA 4.243 4.243 3.833 0.410 RESID 39 (L): C 175.702 175.702 178.452 -2.750 RESID 39 (L): CA 56.979 56.979 57.499 -0.520 RESID 39 (L): CB 41.893 41.893 41.169 0.724 RESID 39 (L): H 8.446 8.446 7.794 0.652 RESID 40 (A): N 122.512 122.512 120.591 1.921 RESID 40 (A): HA 3.975 3.975 4.068 -0.093 RESID 40 (A): C 175.838 175.838 178.656 -2.818 RESID 40 (A): CA 54.710 54.710 54.520 0.190 RESID 40 (A): CB 18.319 18.319 17.968 0.351 RESID 40 (A): H 8.321 8.321 7.450 0.871 RESID 41 (A): N 119.754 119.754 120.539 -0.785 RESID 41 (A): HA 4.024 4.024 4.193 -0.169 RESID 41 (A): C 176.517 176.517 179.902 -3.385 RESID 41 (A): CA 54.486 54.486 54.719 -0.233 RESID 41 (A): CB 18.468 18.468 18.708 -0.240 RESID 41 (A): H 8.038 8.038 8.009 0.029 RESID 42 (Y): N 118.272 118.272 119.026 -0.754 RESID 42 (Y): HA 4.326 4.326 4.485 -0.159 RESID 42 (Y): C 174.633 174.633 178.258 -3.625 RESID 42 (Y): CA 60.098 60.098 59.650 0.448 RESID 42 (Y): CB 38.936 38.936 37.394 1.542 RESID 42 (Y): H 7.814 7.814 7.981 -0.167 RESID 43 (A): N 122.908 122.908 120.949 1.959 RESID 43 (A): HA 4.111 4.111 4.175 -0.064 RESID 43 (A): C 175.241 175.241 177.937 -2.696 RESID 43 (A): CA 53.842 53.842 53.823 0.019 RESID 43 (A): CB 18.427 18.427 17.920 0.507 RESID 43 (A): H 8.172 8.172 7.629 0.543 RESID 44 (A): N 119.906 119.906 119.637 0.269 RESID 44 (A): HA 4.051 4.051 4.243 -0.192 RESID 44 (A): C 175.092 175.092 177.989 -2.897 RESID 44 (A): CA 53.611 53.611 53.618 -0.007 RESID 44 (A): CB 18.689 18.689 19.177 -0.488 RESID 44 (A): H 7.953 7.953 7.821 0.132 RESID 45 (N): N 114.984 114.984 117.048 -2.064 RESID 45 (N): HA 4.541 4.541 4.770 -0.229 RESID 45 (N): CA 54.506 54.506 54.715 -0.209 RESID 45 (N): CB 38.602 38.602 39.532 -0.930 RESID 45 (N): H 7.847 7.847 8.383 -0.536 RESID 46 (I): N 119.155 119.155 117.464 1.691 RESID 46 (I): HA 4.033 4.033 4.292 -0.259 RESID 46 (I): C 173.344 173.344 175.375 -2.031 RESID 46 (I): CA 62.357 62.357 61.810 0.547 RESID 46 (I): CB 38.657 38.657 38.482 0.175 RESID 46 (I): H 7.790 7.790 7.652 0.138 RESID 47 (V): N 117.526 117.526 117.052 0.474 RESID 47 (V): HA 4.133 4.133 4.321 -0.188 RESID 47 (V): C 172.672 172.672 175.031 -2.359 RESID 47 (V): CA 62.149 62.149 60.344 1.805 RESID 47 (V): CB 32.807 32.807 34.894 -2.087 RESID 47 (V): H 7.582 7.582 7.589 -0.007 RESID 48 (N): N 120.091 120.091 119.116 0.975 RESID 48 (N): HA 4.658 4.658 4.833 -0.175 RESID 48 (N): CA 53.478 53.478 53.210 0.268 RESID 48 (N): CB 38.573 38.573 37.825 0.748 RESID 48 (N): H 8.053 8.053 8.482 -0.429 RESID 49 (V): N 118.854 118.854 118.691 0.163 RESID 49 (V): HA 4.133 4.133 4.204 -0.071 RESID 49 (V): C 172.595 172.595 174.732 -2.137 RESID 49 (V): CA 62.049 62.049 60.598 1.451 RESID 49 (V): CB 33.271 33.271 34.524 -1.253 RESID 49 (V): H 7.685 7.685 7.319 0.366 RESID 50 (S): N 118.689 118.689 119.169 -0.480 RESID 50 (S): HA 4.466 4.466 4.252 0.214 RESID 50 (S): C 171.430 171.430 172.565 -1.135 RESID 50 (S): CA 58.128 58.128 57.370 0.758 RESID 50 (S): CB 63.916 63.916 63.925 -0.009 RESID 50 (S): H 8.075 8.075 8.028 0.047 RESID 51 (L): N 123.536 123.536 120.515 3.021 RESID 51 (L): HA 4.305 4.305 4.691 -0.386 RESID 51 (L): C 174.110 174.110 175.186 -1.076 RESID 51 (L): CA 55.145 55.145 54.533 0.612 RESID 51 (L): CB 42.674 42.674 44.471 -1.797 RESID 51 (L): H 7.991 7.991 7.860 0.131 RESID 52 (V): N 119.649 119.649 118.877 0.772 RESID 52 (V): HA 3.992 3.992 4.397 -0.405 RESID 52 (V): C 172.476 172.476 176.850 -4.374 RESID 52 (V): CA 62.772 62.772 62.397 0.375 RESID 52 (V): CB 33.066 33.066 32.689 0.377 RESID 52 (V): H 7.536 7.536 8.300 -0.764 RESID 53 (K): N 122.004 122.004 122.529 -0.525 RESID 53 (K): HA 4.354 4.354 4.217 0.137 RESID 53 (K): CA 56.567 56.567 59.880 -3.312 RESID 53 (K): CB 31.689 31.689 29.910 1.779 RESID 53 (K): H 8.038 8.038 8.519 -0.481 RESID 54 (P): HA 4.353 4.353 4.518 -0.165 RESID 54 (P): CA 65.103 65.103 64.989 0.114 RESID 54 (P): CB 32.193 32.193 30.883 1.310 RESID 55 (T): N 111.485 111.485 111.145 0.340 RESID 55 (T): HA 3.910 3.910 4.759 -0.849 RESID 55 (T): C 172.822 172.822 176.345 -3.523 RESID 55 (T): CA 65.030 65.030 63.872 1.158 RESID 55 (T): CB 68.882 68.882 68.728 0.154 RESID 55 (T): H 7.722 7.722 7.428 0.294 RESID 56 (V): N 121.165 121.165 119.982 1.183 RESID 56 (V): HA 3.772 3.772 3.687 0.085 RESID 56 (V): C 174.904 174.904 177.153 -2.249 RESID 56 (V): CA 64.971 64.971 66.144 -1.173 RESID 56 (V): CB 31.989 31.989 30.965 1.024 RESID 56 (V): H 7.597 7.597 7.538 0.059 RESID 57 (Y): N 122.177 122.177 117.745 4.432 RESID 57 (Y): HA 4.227 4.227 4.237 -0.010 RESID 57 (Y): C 174.969 174.969 177.244 -2.275 RESID 57 (Y): CA 60.755 60.755 59.517 1.238 RESID 57 (Y): CB 38.453 38.453 37.116 1.337 RESID 57 (Y): H 7.964 7.964 7.763 0.201 RESID 58 (V): N 119.069 119.069 118.647 0.422 RESID 58 (V): HA 3.529 3.529 3.377 0.152 RESID 58 (V): C 174.250 174.250 176.663 -2.413 RESID 58 (V): CA 66.223 66.223 63.928 2.295 RESID 58 (V): CB 31.803 31.803 31.241 0.562 RESID 58 (V): H 8.018 8.018 7.238 0.780 RESID 59 (Y): N 120.360 120.360 121.518 -1.158 RESID 59 (Y): HA 4.115 4.115 4.018 0.097 RESID 59 (Y): C 173.899 173.899 177.381 -3.482 RESID 59 (Y): CA 60.929 60.929 61.139 -0.210 RESID 59 (Y): CB 38.602 38.602 37.992 0.610 RESID 59 (Y): H 8.142 8.142 8.077 0.065 RESID 60 (S): N 113.480 113.480 113.336 0.144 RESID 60 (S): HA 3.979 3.979 4.117 -0.138 RESID 60 (S): C 172.887 172.887 176.747 -3.860 RESID 60 (S): CA 60.987 60.987 61.168 -0.181 RESID 60 (S): CB 63.267 63.267 63.083 0.184 RESID 60 (S): H 8.057 8.057 7.791 0.266 RESID 61 (R): N 120.962 120.962 122.707 -1.745 RESID 61 (R): HA 4.103 4.103 4.022 0.081 RESID 61 (R): C 175.399 175.399 178.502 -3.103 RESID 61 (R): CA 57.427 57.427 59.187 -1.760 RESID 61 (R): CB 30.008 30.008 30.301 -0.293 RESID 61 (R): H 7.606 7.606 7.282 0.324 RESID 62 (V): N 117.852 117.852 115.614 2.238 RESID 62 (V): HA 3.805 3.805 3.672 0.133 RESID 62 (V): C 174.155 174.155 177.144 -2.989 RESID 62 (V): CA 64.458 64.458 66.109 -1.651 RESID 62 (V): CB 31.969 31.969 31.561 0.408 RESID 62 (V): H 7.848 7.848 8.301 -0.453 RESID 63 (K): N 119.254 119.254 117.721 1.533 RESID 63 (K): HA 4.051 4.051 4.068 -0.017 RESID 63 (K): C 173.615 173.615 178.081 -4.466 RESID 63 (K): CA 56.727 56.727 58.344 -1.617 RESID 63 (K): CB 32.105 32.105 32.003 0.102 RESID 63 (K): H 7.759 7.759 7.583 0.176 RESID 64 (N): N 117.696 117.696 116.833 0.863 RESID 64 (N): HA 4.642 4.642 4.436 0.206 RESID 64 (N): C 171.750 171.750 175.745 -3.995 RESID 64 (N): CA 53.313 53.313 55.048 -1.736 RESID 64 (N): CB 39.260 39.260 39.072 0.188 RESID 64 (N): H 7.615 7.615 7.949 -0.334 N HA C CA CB H RESID 10 (G): 2.256 ----- -1.836 1.490 ----- 0.313 RESID 11 (T): -3.785 -0.185 -2.587 0.007 0.675 -0.163 RESID 12 (L): -2.744 -0.443 -2.339 2.124 0.268 -0.717 RESID 13 (I): -1.483 -0.165 -3.751 -0.518 0.486 -0.177 RESID 14 (V): 0.111 0.008 -4.073 -1.713 0.350 -0.496 RESID 15 (N): 4.476 -0.004 -3.433 -0.561 0.716 -0.399 RESID 16 (S): 1.108 -0.239 ----- 0.874 0.241 0.523 RESID 17 (V): -0.518 -0.226 -2.825 1.684 0.059 0.108 RESID 18 (L): -0.872 -0.207 -2.979 0.452 -0.451 0.458 RESID 19 (L): -1.958 -0.015 -3.808 0.680 0.875 0.169 RESID 20 (F): -2.027 -0.104 -3.393 -0.556 -0.407 -0.706 RESID 21 (L): -0.896 -0.437 -3.648 0.358 0.877 0.694 RESID 22 (A): -0.777 -0.418 -4.373 1.039 -0.603 0.718 RESID 23 (F): -2.687 -0.412 -3.098 1.669 -0.881 -0.082 RESID 24 (V): -0.792 -0.286 -2.879 1.340 -0.331 0.139 RESID 25 (V): 2.917 -0.299 -3.312 1.413 0.105 0.897 RESID 26 (F): 1.051 -0.298 -2.310 0.559 -0.024 1.201 RESID 27 (L): 3.055 -0.291 -3.487 0.577 0.413 0.300 RESID 28 (L): -0.233 -0.065 -3.484 0.591 0.368 0.129 RESID 29 (V): 0.979 -0.520 -3.041 1.976 -0.394 1.090 RESID 30 (T): 0.041 -0.476 ----- 1.721 -1.367 -0.362 RESID 31 (L): -0.800 -0.183 -1.341 0.310 0.535 0.179 RESID 32 (A): 3.322 -0.075 -4.723 1.080 -0.362 0.833 RESID 33 (I): -0.405 -0.113 -3.142 0.540 0.437 0.614 RESID 34 (L): -0.994 -0.099 -2.438 0.475 1.756 0.406 RESID 35 (T): 1.357 -0.199 -2.593 1.484 -0.397 0.002 RESID 36 (A): 1.261 -0.076 -2.922 0.623 -0.117 0.291 RESID 37 (L): -1.430 -0.121 -2.607 0.523 1.363 0.805 RESID 38 (R): -0.377 0.043 -3.152 -1.190 -0.292 0.691 RESID 39 (L): 2.438 0.410 -2.750 -0.520 0.724 0.652 RESID 40 (A): 1.921 -0.093 -2.818 0.190 0.351 0.871 RESID 41 (A): -0.785 -0.169 -3.385 -0.233 -0.240 0.029 RESID 42 (Y): -0.754 -0.159 -3.625 0.448 1.542 -0.167 RESID 43 (A): 1.959 -0.064 -2.696 0.019 0.507 0.543 RESID 44 (A): 0.269 -0.192 -2.897 -0.007 -0.488 0.132 RESID 45 (N): -2.064 -0.229 ----- -0.209 -0.930 -0.536 RESID 46 (I): 1.691 -0.259 -2.031 0.547 0.175 0.138 RESID 47 (V): 0.474 -0.188 -2.359 1.805 -2.087 -0.007 RESID 48 (N): 0.975 -0.175 ----- 0.268 0.748 -0.429 RESID 49 (V): 0.163 -0.071 -2.137 1.451 -1.253 0.366 RESID 50 (S): -0.480 0.214 -1.135 0.758 -0.009 0.047 RESID 51 (L): 3.021 -0.386 -1.076 0.612 -1.797 0.131 RESID 52 (V): 0.772 -0.405 -4.374 0.375 0.377 -0.764 RESID 53 (K): -0.525 0.137 ----- -3.312 1.779 -0.481 RESID 54 (P): ----- -0.165 ----- 0.114 1.310 ----- RESID 55 (T): 0.340 -0.849 -3.523 1.158 0.154 0.294 RESID 56 (V): 1.183 0.085 -2.249 -1.173 1.024 0.059 RESID 57 (Y): 4.432 -0.010 -2.275 1.238 1.337 0.201 RESID 58 (V): 0.422 0.152 -2.413 2.295 0.562 0.780 RESID 59 (Y): -1.158 0.097 -3.482 -0.210 0.610 0.065 RESID 60 (S): 0.144 -0.138 -3.860 -0.181 0.184 0.266 RESID 61 (R): -1.745 0.081 -3.103 -1.760 -0.293 0.324 RESID 62 (V): 2.238 0.133 -2.989 -1.651 0.408 -0.453 RESID 63 (K): 1.533 -0.017 -4.466 -1.617 0.102 0.176 RESID 64 (N): 0.863 0.206 -3.995 -1.736 0.188 -0.334 DATA CS_STAT_INFO N RMS: 1.787 ppm Count: 55 Average Difference: -0.277 +/- 1.782 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 57 Average Difference: 0.139 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 3.099 ppm Count: 50 Average Difference: 2.991 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 56 Average Difference: -0.323 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 0.813 ppm Count: 55 Average Difference: -0.174 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 55 Average Difference: -0.159 +/- 0.481 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 117.084 -3.392 RESID 9 (T): HA 4.213 4.213 4.052 0.161 RESID 9 (T): C 172.757 172.757 174.183 -1.426 RESID 9 (T): CA 62.810 62.810 63.365 -0.555 RESID 9 (T): CB 69.878 69.878 67.805 2.074 RESID 9 (T): H 7.930 7.930 8.297 -0.367 RESID 10 (G): N 110.842 110.842 107.665 3.177 RESID 10 (G): C 171.923 171.923 173.786 -1.863 RESID 10 (G): CA 46.099 46.099 44.517 1.582 RESID 10 (G): H 8.266 8.266 8.123 0.143 RESID 11 (T): N 113.754 113.754 116.442 -2.688 RESID 11 (T): HA 4.220 4.220 4.508 -0.288 RESID 11 (T): C 171.906 171.906 174.697 -2.791 RESID 11 (T): CA 62.721 62.721 61.788 0.933 RESID 11 (T): CB 69.549 69.549 68.698 0.851 RESID 11 (T): H 7.753 7.753 7.989 -0.236 RESID 12 (L): N 123.669 123.669 123.714 -0.045 RESID 12 (L): HA 4.240 4.240 4.853 -0.613 RESID 12 (L): C 175.221 175.221 177.230 -2.009 RESID 12 (L): CA 56.799 56.799 55.320 1.479 RESID 12 (L): CB 42.536 42.536 42.097 0.439 RESID 12 (L): H 7.980 7.980 8.424 -0.444 RESID 13 (I): N 120.086 120.086 120.483 -0.397 RESID 13 (I): HA 3.913 3.913 4.140 -0.227 RESID 13 (I): C 173.425 173.425 177.211 -3.786 RESID 13 (I): CA 62.889 62.889 63.630 -0.741 RESID 13 (I): CB 38.249 38.249 38.382 -0.133 RESID 13 (I): H 7.861 7.861 7.768 0.093 RESID 14 (V): N 119.785 119.785 120.717 -0.932 RESID 14 (V): HA 3.790 3.790 3.841 -0.051 RESID 14 (V): C 173.429 173.429 177.313 -3.884 RESID 14 (V): CA 64.409 64.409 65.392 -0.983 RESID 14 (V): CB 32.007 32.007 31.137 0.870 RESID 14 (V): H 7.549 7.549 8.125 -0.576 RESID 15 (N): N 119.567 119.567 115.664 3.903 RESID 15 (N): HA 4.549 4.549 4.650 -0.101 RESID 15 (N): C 173.619 173.619 177.318 -3.699 RESID 15 (N): CA 54.805 54.805 55.343 -0.538 RESID 15 (N): CB 38.824 38.824 38.307 0.517 RESID 15 (N): H 8.010 8.010 8.432 -0.422 RESID 16 (S): N 116.730 116.730 117.071 -0.341 RESID 16 (S): HA 4.177 4.177 4.424 -0.247 RESID 16 (S): CA 61.705 61.705 61.065 0.640 RESID 16 (S): CB 63.752 63.752 63.402 0.350 RESID 16 (S): H 8.039 8.039 7.479 0.560 RESID 17 (V): N 122.062 122.062 122.091 -0.029 RESID 17 (V): HA 3.677 3.677 3.873 -0.196 RESID 17 (V): C 174.474 174.474 176.989 -2.515 RESID 17 (V): CA 66.671 66.671 65.747 0.924 RESID 17 (V): CB 31.531 31.531 32.059 -0.528 RESID 17 (V): H 7.896 7.896 8.404 -0.508 RESID 18 (L): N 119.103 119.103 120.313 -1.210 RESID 18 (L): HA 3.998 3.998 4.256 -0.258 RESID 18 (L): C 175.511 175.511 178.126 -2.615 RESID 18 (L): CA 58.107 58.107 57.928 0.179 RESID 18 (L): CB 41.593 41.593 41.976 -0.383 RESID 18 (L): H 7.857 7.857 7.437 0.420 RESID 19 (L): N 118.291 118.291 120.256 -1.965 RESID 19 (L): HA 4.152 4.152 4.143 0.009 RESID 19 (L): C 175.156 175.156 178.608 -3.452 RESID 19 (L): CA 58.011 58.011 57.962 0.049 RESID 19 (L): CB 42.027 42.027 41.864 0.164 RESID 19 (L): H 7.745 7.745 7.593 0.152 RESID 20 (F): N 118.415 118.415 119.392 -0.977 RESID 20 (F): HA 4.188 4.188 4.184 0.004 RESID 20 (F): C 174.260 174.260 177.258 -2.998 RESID 20 (F): CA 61.626 61.626 62.022 -0.396 RESID 20 (F): CB 38.643 38.643 38.981 -0.338 RESID 20 (F): H 8.002 8.002 8.254 -0.252 RESID 21 (L): N 118.571 118.571 119.562 -0.991 RESID 21 (L): HA 3.797 3.797 4.130 -0.333 RESID 21 (L): C 175.324 175.324 179.110 -3.786 RESID 21 (L): CA 58.128 58.128 58.124 0.004 RESID 21 (L): CB 41.957 41.957 40.996 0.961 RESID 21 (L): H 8.456 8.456 7.769 0.687 RESID 22 (A): N 120.775 120.775 120.993 -0.218 RESID 22 (A): HA 3.779 3.779 4.162 -0.383 RESID 22 (A): C 175.697 175.697 179.999 -4.302 RESID 22 (A): CA 55.721 55.721 54.518 1.203 RESID 22 (A): CB 17.788 17.788 18.391 -0.603 RESID 22 (A): H 8.353 8.353 7.610 0.743 RESID 23 (F): N 117.860 117.860 120.248 -2.388 RESID 23 (F): HA 4.108 4.108 4.394 -0.286 RESID 23 (F): C 173.859 173.859 176.892 -3.033 RESID 23 (F): CA 61.271 61.271 61.595 -0.324 RESID 23 (F): CB 38.853 38.853 39.942 -1.089 RESID 23 (F): H 8.121 8.121 8.122 -0.001 RESID 24 (V): N 119.181 119.181 119.971 -0.790 RESID 24 (V): HA 3.134 3.134 3.545 -0.410 RESID 24 (V): C 174.684 174.684 177.406 -2.722 RESID 24 (V): CA 67.419 67.419 66.809 0.610 RESID 24 (V): CB 31.106 31.106 31.863 -0.757 RESID 24 (V): H 8.124 8.124 8.379 -0.255 RESID 25 (V): N 119.215 119.215 116.906 2.309 RESID 25 (V): HA 3.324 3.324 3.666 -0.342 RESID 25 (V): C 174.244 174.244 177.664 -3.420 RESID 25 (V): CA 67.740 67.740 66.497 1.243 RESID 25 (V): CB 31.270 31.270 30.635 0.635 RESID 25 (V): H 8.250 8.250 7.411 0.839 RESID 26 (F): N 119.875 119.875 119.528 0.347 RESID 26 (F): HA 3.900 3.900 4.169 -0.269 RESID 26 (F): C 175.371 175.371 177.987 -2.616 RESID 26 (F): CA 61.651 61.651 61.418 0.233 RESID 26 (F): CB 38.760 38.760 38.468 0.292 RESID 26 (F): H 8.413 8.413 7.176 1.237 RESID 27 (L): N 122.548 122.548 119.415 3.133 RESID 27 (L): HA 3.533 3.533 3.933 -0.400 RESID 27 (L): C 175.256 175.256 178.805 -3.549 RESID 27 (L): CA 58.211 58.211 57.664 0.547 RESID 27 (L): CB 41.564 41.564 41.434 0.129 RESID 27 (L): H 8.453 8.453 8.096 0.357 RESID 28 (L): N 119.385 119.385 119.534 -0.149 RESID 28 (L): HA 3.799 3.799 3.897 -0.098 RESID 28 (L): C 175.881 175.881 179.222 -3.341 RESID 28 (L): CA 58.492 58.492 57.870 0.622 RESID 28 (L): CB 41.760 41.760 41.404 0.356 RESID 28 (L): H 8.248 8.248 8.209 0.039 RESID 29 (V): N 118.515 118.515 114.258 4.257 RESID 29 (V): HA 3.319 3.319 3.908 -0.589 RESID 29 (V): C 174.734 174.734 177.831 -3.097 RESID 29 (V): CA 67.192 67.192 65.082 2.110 RESID 29 (V): CB 31.175 31.175 30.785 0.390 RESID 29 (V): H 8.446 8.446 7.375 1.071 RESID 30 (T): N 117.313 117.313 117.834 -0.521 RESID 30 (T): HA 3.432 3.432 3.884 -0.452 RESID 30 (T): CA 68.606 68.606 66.522 2.083 RESID 30 (T): CB 67.147 67.147 68.645 -1.498 RESID 30 (T): H 7.923 7.923 8.068 -0.145 RESID 31 (L): N 120.629 120.629 121.257 -0.628 RESID 31 (L): HA 3.858 3.858 4.045 -0.187 RESID 31 (L): C 177.164 177.164 178.428 -1.264 RESID 31 (L): CA 58.145 58.145 57.844 0.301 RESID 31 (L): CB 41.615 41.615 41.236 0.379 RESID 31 (L): H 8.382 8.382 8.157 0.225 RESID 32 (A): N 125.216 125.216 121.933 3.283 RESID 32 (A): HA 3.836 3.836 3.927 -0.091 RESID 32 (A): C 175.968 175.968 180.689 -4.721 RESID 32 (A): CA 55.918 55.918 54.858 1.060 RESID 32 (A): CB 17.802 17.802 18.173 -0.371 RESID 32 (A): H 8.517 8.517 7.728 0.789 RESID 33 (I): N 118.722 118.722 119.087 -0.365 RESID 33 (I): HA 3.481 3.481 3.598 -0.117 RESID 33 (I): C 175.004 175.004 178.145 -3.141 RESID 33 (I): CA 65.554 65.554 64.990 0.564 RESID 33 (I): CB 37.657 37.657 37.221 0.436 RESID 33 (I): H 8.288 8.288 7.629 0.659 RESID 34 (L): N 118.987 118.987 120.226 -1.239 RESID 34 (L): HA 3.893 3.893 4.001 -0.108 RESID 34 (L): C 176.439 176.439 178.910 -2.471 RESID 34 (L): CA 58.436 58.436 58.074 0.362 RESID 34 (L): CB 42.152 42.152 40.389 1.763 RESID 34 (L): H 8.493 8.493 8.154 0.339 RESID 35 (T): N 116.630 116.630 114.910 1.720 RESID 35 (T): HA 3.652 3.652 3.964 -0.312 RESID 35 (T): C 173.366 173.366 176.106 -2.740 RESID 35 (T): CA 68.153 68.153 66.149 2.004 RESID 35 (T): CB 68.162 68.162 68.044 0.118 RESID 35 (T): H 8.215 8.215 8.189 0.026 RESID 36 (A): N 124.667 124.667 123.324 1.343 RESID 36 (A): HA 3.864 3.864 4.056 -0.192 RESID 36 (A): C 176.510 176.510 179.754 -3.244 RESID 36 (A): CA 55.758 55.758 54.886 0.872 RESID 36 (A): CB 18.054 18.054 18.087 -0.033 RESID 36 (A): H 8.358 8.358 7.965 0.393 RESID 37 (L): N 116.565 116.565 117.676 -1.111 RESID 37 (L): HA 3.973 3.973 4.115 -0.142 RESID 37 (L): C 176.538 176.538 179.212 -2.674 RESID 37 (L): CA 57.853 57.853 57.110 0.743 RESID 37 (L): CB 42.018 42.018 40.489 1.529 RESID 37 (L): H 8.360 8.360 7.575 0.785 RESID 38 (R): N 119.392 119.392 119.856 -0.464 RESID 38 (R): HA 4.104 4.104 4.061 0.043 RESID 38 (R): C 176.208 176.208 179.312 -3.104 RESID 38 (R): CA 58.100 58.100 58.997 -0.897 RESID 38 (R): CB 29.502 29.502 29.625 -0.123 RESID 38 (R): H 8.082 8.082 7.502 0.580 RESID 39 (L): N 120.438 120.438 117.921 2.517 RESID 39 (L): HA 4.243 4.243 3.860 0.383 RESID 39 (L): C 175.702 175.702 178.473 -2.771 RESID 39 (L): CA 56.979 56.979 58.388 -1.409 RESID 39 (L): CB 41.893 41.893 41.485 0.408 RESID 39 (L): H 8.446 8.446 7.761 0.685 RESID 40 (A): N 122.512 122.512 120.926 1.586 RESID 40 (A): HA 3.975 3.975 4.069 -0.094 RESID 40 (A): C 175.838 175.838 178.572 -2.734 RESID 40 (A): CA 54.710 54.710 54.587 0.123 RESID 40 (A): CB 18.319 18.319 18.019 0.300 RESID 40 (A): H 8.321 8.321 7.504 0.817 RESID 41 (A): N 119.754 119.754 120.703 -0.949 RESID 41 (A): HA 4.024 4.024 4.186 -0.162 RESID 41 (A): C 176.517 176.517 179.894 -3.377 RESID 41 (A): CA 54.486 54.486 54.757 -0.271 RESID 41 (A): CB 18.468 18.468 18.675 -0.207 RESID 41 (A): H 8.038 8.038 8.001 0.037 RESID 42 (Y): N 118.272 118.272 118.778 -0.506 RESID 42 (Y): HA 4.326 4.326 4.230 0.096 RESID 42 (Y): C 174.633 174.633 177.701 -3.068 RESID 42 (Y): CA 60.098 60.098 60.111 -0.013 RESID 42 (Y): CB 38.936 38.936 37.408 1.528 RESID 42 (Y): H 7.814 7.814 8.033 -0.219 RESID 43 (A): N 122.908 122.908 121.298 1.610 RESID 43 (A): HA 4.111 4.111 4.199 -0.088 RESID 43 (A): C 175.241 175.241 178.326 -3.085 RESID 43 (A): CA 53.842 53.842 54.068 -0.226 RESID 43 (A): CB 18.427 18.427 17.820 0.607 RESID 43 (A): H 8.172 8.172 7.580 0.592 RESID 44 (A): N 119.906 119.906 119.367 0.539 RESID 44 (A): HA 4.051 4.051 4.219 -0.168 RESID 44 (A): C 175.092 175.092 178.063 -2.971 RESID 44 (A): CA 53.611 53.611 53.517 0.094 RESID 44 (A): CB 18.689 18.689 18.969 -0.280 RESID 44 (A): H 7.953 7.953 7.714 0.239 RESID 45 (N): N 114.984 114.984 117.041 -2.057 RESID 45 (N): HA 4.541 4.541 4.720 -0.179 RESID 45 (N): CA 54.506 54.506 54.719 -0.213 RESID 45 (N): CB 38.602 38.602 40.250 -1.648 RESID 45 (N): H 7.847 7.847 8.153 -0.306 RESID 46 (I): N 119.155 119.155 117.446 1.709 RESID 46 (I): HA 4.033 4.033 4.361 -0.328 RESID 46 (I): C 173.344 173.344 175.447 -2.103 RESID 46 (I): CA 62.357 62.357 61.945 0.412 RESID 46 (I): CB 38.657 38.657 38.765 -0.108 RESID 46 (I): H 7.790 7.790 7.647 0.143 RESID 47 (V): N 117.526 117.526 115.059 2.467 RESID 47 (V): HA 4.133 4.133 4.457 -0.324 RESID 47 (V): C 172.672 172.672 174.488 -1.816 RESID 47 (V): CA 62.149 62.149 59.838 2.311 RESID 47 (V): CB 32.807 32.807 34.083 -1.276 RESID 47 (V): H 7.582 7.582 7.513 0.069 RESID 48 (N): N 120.091 120.091 119.862 0.229 RESID 48 (N): HA 4.658 4.658 4.801 -0.143 RESID 48 (N): CA 53.478 53.478 53.203 0.275 RESID 48 (N): CB 38.573 38.573 36.321 2.252 RESID 48 (N): H 8.053 8.053 8.565 -0.512 RESID 49 (V): N 118.854 118.854 119.978 -1.124 RESID 49 (V): HA 4.133 4.133 4.229 -0.096 RESID 49 (V): C 172.595 172.595 174.024 -1.429 RESID 49 (V): CA 62.049 62.049 60.931 1.118 RESID 49 (V): CB 33.271 33.271 34.142 -0.871 RESID 49 (V): H 7.685 7.685 8.027 -0.342 RESID 50 (S): N 118.689 118.689 121.704 -3.015 RESID 50 (S): HA 4.466 4.466 3.888 0.578 RESID 50 (S): C 171.430 171.430 172.661 -1.231 RESID 50 (S): CA 58.128 58.128 56.580 1.548 RESID 50 (S): CB 63.916 63.916 64.121 -0.205 RESID 50 (S): H 8.075 8.075 8.214 -0.139 RESID 51 (L): N 123.536 123.536 122.159 1.377 RESID 51 (L): HA 4.305 4.305 4.621 -0.316 RESID 51 (L): C 174.110 174.110 175.839 -1.729 RESID 51 (L): CA 55.145 55.145 54.182 0.963 RESID 51 (L): CB 42.674 42.674 45.044 -2.370 RESID 51 (L): H 7.991 7.991 7.804 0.187 RESID 52 (V): N 119.649 119.649 120.669 -1.020 RESID 52 (V): HA 3.992 3.992 4.337 -0.345 RESID 52 (V): C 172.476 172.476 177.249 -4.773 RESID 52 (V): CA 62.772 62.772 63.657 -0.885 RESID 52 (V): CB 33.066 33.066 33.038 0.028 RESID 52 (V): H 7.536 7.536 8.415 -0.879 RESID 53 (K): N 122.004 122.004 122.546 -0.542 RESID 53 (K): HA 4.354 4.354 4.170 0.184 RESID 53 (K): CA 56.567 56.567 60.025 -3.458 RESID 53 (K): CB 31.689 31.689 30.178 1.511 RESID 53 (K): H 8.038 8.038 8.643 -0.605 RESID 54 (P): HA 4.353 4.353 4.450 -0.097 RESID 54 (P): CA 65.103 65.103 64.865 0.238 RESID 54 (P): CB 32.193 32.193 31.005 1.188 RESID 55 (T): N 111.485 111.485 110.148 1.337 RESID 55 (T): HA 3.910 3.910 4.808 -0.898 RESID 55 (T): C 172.822 172.822 176.727 -3.905 RESID 55 (T): CA 65.030 65.030 63.072 1.958 RESID 55 (T): CB 68.882 68.882 69.469 -0.587 RESID 55 (T): H 7.722 7.722 7.950 -0.228 RESID 56 (V): N 121.165 121.165 120.835 0.330 RESID 56 (V): HA 3.772 3.772 3.676 0.096 RESID 56 (V): C 174.904 174.904 176.972 -2.068 RESID 56 (V): CA 64.971 64.971 66.125 -1.154 RESID 56 (V): CB 31.989 31.989 31.223 0.766 RESID 56 (V): H 7.597 7.597 7.636 -0.039 RESID 57 (Y): N 122.177 122.177 117.614 4.563 RESID 57 (Y): HA 4.227 4.227 4.191 0.036 RESID 57 (Y): C 174.969 174.969 177.041 -2.072 RESID 57 (Y): CA 60.755 60.755 59.470 1.285 RESID 57 (Y): CB 38.453 38.453 36.889 1.565 RESID 57 (Y): H 7.964 7.964 8.052 -0.088 RESID 58 (V): N 119.069 119.069 119.495 -0.426 RESID 58 (V): HA 3.529 3.529 3.150 0.379 RESID 58 (V): C 174.250 174.250 177.169 -2.919 RESID 58 (V): CA 66.223 66.223 65.301 0.922 RESID 58 (V): CB 31.803 31.803 31.280 0.523 RESID 58 (V): H 8.018 8.018 7.229 0.789 RESID 59 (Y): N 120.360 120.360 120.891 -0.531 RESID 59 (Y): HA 4.115 4.115 3.901 0.214 RESID 59 (Y): C 173.899 173.899 177.701 -3.802 RESID 59 (Y): CA 60.929 60.929 61.630 -0.702 RESID 59 (Y): CB 38.602 38.602 37.983 0.619 RESID 59 (Y): H 8.142 8.142 7.855 0.287 RESID 60 (S): N 113.480 113.480 113.274 0.206 RESID 60 (S): HA 3.979 3.979 4.025 -0.046 RESID 60 (S): C 172.887 172.887 176.787 -3.900 RESID 60 (S): CA 60.987 60.987 61.582 -0.595 RESID 60 (S): CB 63.267 63.267 63.050 0.217 RESID 60 (S): H 8.057 8.057 7.700 0.357 RESID 61 (R): N 120.962 120.962 121.318 -0.356 RESID 61 (R): HA 4.103 4.103 3.934 0.169 RESID 61 (R): C 175.399 175.399 178.680 -3.281 RESID 61 (R): CA 57.427 57.427 59.123 -1.696 RESID 61 (R): CB 30.008 30.008 29.994 0.014 RESID 61 (R): H 7.606 7.606 7.339 0.267 RESID 62 (V): N 117.852 117.852 118.482 -0.630 RESID 62 (V): HA 3.805 3.805 3.746 0.059 RESID 62 (V): C 174.155 174.155 176.916 -2.761 RESID 62 (V): CA 64.458 64.458 65.444 -0.986 RESID 62 (V): CB 31.969 31.969 31.459 0.510 RESID 62 (V): H 7.848 7.848 8.116 -0.268 RESID 63 (K): N 119.254 119.254 119.104 0.150 RESID 63 (K): HA 4.051 4.051 4.064 -0.013 RESID 63 (K): C 173.615 173.615 178.325 -4.710 RESID 63 (K): CA 56.727 56.727 57.840 -1.113 RESID 63 (K): CB 32.105 32.105 32.918 -0.813 RESID 63 (K): H 7.759 7.759 7.657 0.102 RESID 64 (N): N 117.696 117.696 117.245 0.451 RESID 64 (N): HA 4.642 4.642 4.429 0.213 RESID 64 (N): C 171.750 171.750 176.262 -4.512 RESID 64 (N): CA 53.313 53.313 54.844 -1.531 RESID 64 (N): CB 39.260 39.260 39.039 0.221 RESID 64 (N): H 7.615 7.615 7.863 -0.248 N HA C CA CB H RESID 10 (G): 3.177 ----- -1.863 1.582 ----- 0.143 RESID 11 (T): -2.688 -0.288 -2.791 0.933 0.851 -0.236 RESID 12 (L): -0.045 -0.613 -2.009 1.479 0.439 -0.444 RESID 13 (I): -0.397 -0.227 -3.786 -0.741 -0.133 0.093 RESID 14 (V): -0.932 -0.051 -3.884 -0.983 0.870 -0.576 RESID 15 (N): 3.903 -0.101 -3.699 -0.538 0.517 -0.422 RESID 16 (S): -0.341 -0.247 ----- 0.640 0.350 0.560 RESID 17 (V): -0.029 -0.196 -2.515 0.924 -0.528 -0.508 RESID 18 (L): -1.210 -0.258 -2.615 0.179 -0.383 0.420 RESID 19 (L): -1.965 0.009 -3.452 0.049 0.164 0.152 RESID 20 (F): -0.977 0.004 -2.998 -0.396 -0.338 -0.252 RESID 21 (L): -0.991 -0.333 -3.786 0.004 0.961 0.687 RESID 22 (A): -0.218 -0.383 -4.302 1.203 -0.603 0.743 RESID 23 (F): -2.388 -0.286 -3.033 -0.324 -1.089 -0.001 RESID 24 (V): -0.790 -0.410 -2.722 0.610 -0.757 -0.255 RESID 25 (V): 2.309 -0.342 -3.420 1.243 0.635 0.839 RESID 26 (F): 0.347 -0.269 -2.616 0.233 0.292 1.237 RESID 27 (L): 3.133 -0.400 -3.549 0.547 0.129 0.357 RESID 28 (L): -0.149 -0.098 -3.341 0.622 0.356 0.039 RESID 29 (V): 4.257 -0.589 -3.097 2.110 0.390 1.071 RESID 30 (T): -0.521 -0.452 ----- 2.083 -1.498 -0.145 RESID 31 (L): -0.628 -0.187 -1.264 0.301 0.379 0.225 RESID 32 (A): 3.283 -0.091 -4.721 1.060 -0.371 0.789 RESID 33 (I): -0.365 -0.117 -3.141 0.564 0.436 0.659 RESID 34 (L): -1.239 -0.108 -2.471 0.362 1.763 0.339 RESID 35 (T): 1.720 -0.312 -2.740 2.004 0.118 0.026 RESID 36 (A): 1.343 -0.192 -3.244 0.872 -0.033 0.393 RESID 37 (L): -1.111 -0.142 -2.674 0.743 1.529 0.785 RESID 38 (R): -0.464 0.043 -3.104 -0.897 -0.123 0.580 RESID 39 (L): 2.517 0.383 -2.771 -1.409 0.408 0.685 RESID 40 (A): 1.586 -0.094 -2.734 0.123 0.300 0.817 RESID 41 (A): -0.949 -0.162 -3.377 -0.271 -0.207 0.037 RESID 42 (Y): -0.506 0.096 -3.068 -0.013 1.528 -0.219 RESID 43 (A): 1.610 -0.088 -3.085 -0.226 0.607 0.592 RESID 44 (A): 0.539 -0.168 -2.971 0.094 -0.280 0.239 RESID 45 (N): -2.057 -0.179 ----- -0.213 -1.648 -0.306 RESID 46 (I): 1.709 -0.328 -2.103 0.412 -0.108 0.143 RESID 47 (V): 2.467 -0.324 -1.816 2.311 -1.276 0.069 RESID 48 (N): 0.229 -0.143 ----- 0.275 2.252 -0.512 RESID 49 (V): -1.124 -0.096 -1.429 1.118 -0.871 -0.342 RESID 50 (S): -3.015 0.578 -1.231 1.548 -0.205 -0.139 RESID 51 (L): 1.377 -0.316 -1.729 0.963 -2.370 0.187 RESID 52 (V): -1.020 -0.345 -4.773 -0.885 0.028 -0.879 RESID 53 (K): -0.542 0.184 ----- -3.458 1.511 -0.605 RESID 54 (P): ----- -0.097 ----- 0.238 1.188 ----- RESID 55 (T): 1.337 -0.898 -3.905 1.958 -0.587 -0.228 RESID 56 (V): 0.330 0.096 -2.068 -1.154 0.766 -0.039 RESID 57 (Y): 4.563 0.036 -2.072 1.285 1.565 -0.088 RESID 58 (V): -0.426 0.379 -2.919 0.922 0.523 0.789 RESID 59 (Y): -0.531 0.214 -3.802 -0.702 0.619 0.287 RESID 60 (S): 0.206 -0.046 -3.900 -0.595 0.217 0.357 RESID 61 (R): -0.356 0.169 -3.281 -1.696 0.014 0.267 RESID 62 (V): -0.630 0.059 -2.761 -0.986 0.510 -0.268 RESID 63 (K): 0.150 -0.013 -4.710 -1.113 -0.813 0.102 RESID 64 (N): 0.451 0.213 -4.512 -1.531 0.221 -0.248 DATA CS_STAT_INFO N RMS: 1.785 ppm Count: 55 Average Difference: -0.192 +/- 1.791 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 57 Average Difference: 0.122 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 3.114 ppm Count: 50 Average Difference: 2.986 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 56 Average Difference: -0.231 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 55 Average Difference: -0.187 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 55 Average Difference: -0.139 +/- 0.472 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 116.091 -2.399 RESID 9 (T): HA 4.213 4.213 4.557 -0.344 RESID 9 (T): C 172.757 172.757 175.077 -2.320 RESID 9 (T): CA 62.810 62.810 62.344 0.466 RESID 9 (T): CB 69.878 69.878 69.170 0.708 RESID 9 (T): H 7.930 7.930 8.491 -0.561 RESID 10 (G): N 110.842 110.842 109.113 1.729 RESID 10 (G): C 171.923 171.923 173.909 -1.986 RESID 10 (G): CA 46.099 46.099 44.605 1.494 RESID 10 (G): H 8.266 8.266 7.918 0.348 RESID 11 (T): N 113.754 113.754 118.765 -5.011 RESID 11 (T): HA 4.220 4.220 4.200 0.020 RESID 11 (T): C 171.906 171.906 174.489 -2.583 RESID 11 (T): CA 62.721 62.721 63.683 -0.962 RESID 11 (T): CB 69.549 69.549 68.475 1.074 RESID 11 (T): H 7.753 7.753 7.996 -0.243 RESID 12 (L): N 123.669 123.669 126.942 -3.273 RESID 12 (L): HA 4.240 4.240 4.683 -0.443 RESID 12 (L): C 175.221 175.221 177.727 -2.506 RESID 12 (L): CA 56.799 56.799 55.203 1.596 RESID 12 (L): CB 42.536 42.536 41.974 0.562 RESID 12 (L): H 7.980 7.980 8.286 -0.306 RESID 13 (I): N 120.086 120.086 120.751 -0.665 RESID 13 (I): HA 3.913 3.913 4.127 -0.214 RESID 13 (I): C 173.425 173.425 177.395 -3.970 RESID 13 (I): CA 62.889 62.889 63.586 -0.697 RESID 13 (I): CB 38.249 38.249 37.762 0.487 RESID 13 (I): H 7.861 7.861 7.697 0.165 RESID 14 (V): N 119.785 119.785 120.831 -1.046 RESID 14 (V): HA 3.790 3.790 3.936 -0.146 RESID 14 (V): C 173.429 173.429 177.146 -3.717 RESID 14 (V): CA 64.409 64.409 65.464 -1.055 RESID 14 (V): CB 32.007 32.007 31.242 0.765 RESID 14 (V): H 7.549 7.549 8.202 -0.653 RESID 15 (N): N 119.567 119.567 116.718 2.849 RESID 15 (N): HA 4.549 4.549 4.654 -0.105 RESID 15 (N): C 173.619 173.619 177.439 -3.820 RESID 15 (N): CA 54.805 54.805 55.844 -1.039 RESID 15 (N): CB 38.824 38.824 38.164 0.660 RESID 15 (N): H 8.010 8.010 8.115 -0.105 RESID 16 (S): N 116.730 116.730 117.038 -0.308 RESID 16 (S): HA 4.177 4.177 4.445 -0.268 RESID 16 (S): CA 61.705 61.705 61.695 0.010 RESID 16 (S): CB 63.752 63.752 63.500 0.252 RESID 16 (S): H 8.039 8.039 7.502 0.537 RESID 17 (V): N 122.062 122.062 122.543 -0.481 RESID 17 (V): HA 3.677 3.677 3.873 -0.196 RESID 17 (V): C 174.474 174.474 177.027 -2.553 RESID 17 (V): CA 66.671 66.671 65.488 1.183 RESID 17 (V): CB 31.531 31.531 31.732 -0.201 RESID 17 (V): H 7.896 7.896 8.002 -0.106 RESID 18 (L): N 119.103 119.103 120.397 -1.294 RESID 18 (L): HA 3.998 3.998 4.166 -0.168 RESID 18 (L): C 175.511 175.511 178.534 -3.023 RESID 18 (L): CA 58.107 58.107 57.718 0.389 RESID 18 (L): CB 41.593 41.593 42.262 -0.669 RESID 18 (L): H 7.857 7.857 7.392 0.465 RESID 19 (L): N 118.291 118.291 119.527 -1.236 RESID 19 (L): HA 4.152 4.152 4.121 0.031 RESID 19 (L): C 175.156 175.156 179.286 -4.130 RESID 19 (L): CA 58.011 58.011 57.974 0.038 RESID 19 (L): CB 42.027 42.027 41.196 0.831 RESID 19 (L): H 7.745 7.745 7.641 0.104 RESID 20 (F): N 118.415 118.415 119.721 -1.306 RESID 20 (F): HA 4.188 4.188 4.177 0.011 RESID 20 (F): C 174.260 174.260 177.672 -3.412 RESID 20 (F): CA 61.626 61.626 61.892 -0.266 RESID 20 (F): CB 38.643 38.643 38.958 -0.315 RESID 20 (F): H 8.002 8.002 8.161 -0.159 RESID 21 (L): N 118.571 118.571 120.101 -1.530 RESID 21 (L): HA 3.797 3.797 4.137 -0.340 RESID 21 (L): C 175.324 175.324 179.026 -3.702 RESID 21 (L): CA 58.128 58.128 58.460 -0.332 RESID 21 (L): CB 41.957 41.957 40.769 1.188 RESID 21 (L): H 8.456 8.456 7.687 0.769 RESID 22 (A): N 120.775 120.775 120.589 0.186 RESID 22 (A): HA 3.779 3.779 4.152 -0.373 RESID 22 (A): C 175.697 175.697 180.128 -4.431 RESID 22 (A): CA 55.721 55.721 54.476 1.245 RESID 22 (A): CB 17.788 17.788 18.224 -0.436 RESID 22 (A): H 8.353 8.353 7.530 0.823 RESID 23 (F): N 117.860 117.860 120.460 -2.600 RESID 23 (F): HA 4.108 4.108 4.406 -0.298 RESID 23 (F): C 173.859 173.859 176.869 -3.010 RESID 23 (F): CA 61.271 61.271 61.444 -0.173 RESID 23 (F): CB 38.853 38.853 39.946 -1.093 RESID 23 (F): H 8.121 8.121 8.234 -0.113 RESID 24 (V): N 119.181 119.181 119.712 -0.531 RESID 24 (V): HA 3.134 3.134 3.455 -0.321 RESID 24 (V): C 174.684 174.684 177.494 -2.810 RESID 24 (V): CA 67.419 67.419 66.623 0.796 RESID 24 (V): CB 31.106 31.106 31.675 -0.569 RESID 24 (V): H 8.124 8.124 8.317 -0.193 RESID 25 (V): N 119.215 119.215 116.180 3.035 RESID 25 (V): HA 3.324 3.324 3.621 -0.297 RESID 25 (V): C 174.244 174.244 177.506 -3.262 RESID 25 (V): CA 67.740 67.740 65.924 1.816 RESID 25 (V): CB 31.270 31.270 31.124 0.146 RESID 25 (V): H 8.250 8.250 7.351 0.899 RESID 26 (F): N 119.875 119.875 119.289 0.586 RESID 26 (F): HA 3.900 3.900 4.194 -0.294 RESID 26 (F): C 175.371 175.371 177.604 -2.233 RESID 26 (F): CA 61.651 61.651 60.941 0.710 RESID 26 (F): CB 38.760 38.760 38.638 0.122 RESID 26 (F): H 8.413 8.413 7.182 1.231 RESID 27 (L): N 122.548 122.548 119.250 3.298 RESID 27 (L): HA 3.533 3.533 3.931 -0.398 RESID 27 (L): C 175.256 175.256 179.040 -3.784 RESID 27 (L): CA 58.211 58.211 57.753 0.458 RESID 27 (L): CB 41.564 41.564 41.446 0.118 RESID 27 (L): H 8.453 8.453 8.241 0.212 RESID 28 (L): N 119.385 119.385 119.816 -0.431 RESID 28 (L): HA 3.799 3.799 3.882 -0.083 RESID 28 (L): C 175.881 175.881 179.027 -3.146 RESID 28 (L): CA 58.492 58.492 58.204 0.288 RESID 28 (L): CB 41.760 41.760 41.453 0.307 RESID 28 (L): H 8.248 8.248 7.900 0.348 RESID 29 (V): N 118.515 118.515 117.435 1.080 RESID 29 (V): HA 3.319 3.319 3.651 -0.332 RESID 29 (V): C 174.734 174.734 177.788 -3.054 RESID 29 (V): CA 67.192 67.192 65.914 1.278 RESID 29 (V): CB 31.175 31.175 31.826 -0.651 RESID 29 (V): H 8.446 8.446 7.311 1.135 RESID 30 (T): N 117.313 117.313 116.537 0.776 RESID 30 (T): HA 3.432 3.432 3.928 -0.496 RESID 30 (T): CA 68.606 68.606 66.853 1.753 RESID 30 (T): CB 67.147 67.147 68.413 -1.266 RESID 30 (T): H 7.923 7.923 8.019 -0.096 RESID 31 (L): N 120.629 120.629 121.311 -0.682 RESID 31 (L): HA 3.858 3.858 3.968 -0.110 RESID 31 (L): C 177.164 177.164 178.547 -1.383 RESID 31 (L): CA 58.145 58.145 57.670 0.475 RESID 31 (L): CB 41.615 41.615 41.648 -0.033 RESID 31 (L): H 8.382 8.382 7.989 0.393 RESID 32 (A): N 125.216 125.216 121.637 3.579 RESID 32 (A): HA 3.836 3.836 3.932 -0.096 RESID 32 (A): C 175.968 175.968 180.524 -4.556 RESID 32 (A): CA 55.918 55.918 54.865 1.053 RESID 32 (A): CB 17.802 17.802 18.142 -0.340 RESID 32 (A): H 8.517 8.517 7.598 0.919 RESID 33 (I): N 118.722 118.722 118.932 -0.210 RESID 33 (I): HA 3.481 3.481 3.589 -0.108 RESID 33 (I): C 175.004 175.004 178.073 -3.069 RESID 33 (I): CA 65.554 65.554 64.842 0.712 RESID 33 (I): CB 37.657 37.657 37.362 0.295 RESID 33 (I): H 8.288 8.288 7.542 0.746 RESID 34 (L): N 118.987 118.987 119.746 -0.759 RESID 34 (L): HA 3.893 3.893 3.996 -0.103 RESID 34 (L): C 176.439 176.439 178.363 -1.924 RESID 34 (L): CA 58.436 58.436 58.017 0.419 RESID 34 (L): CB 42.152 42.152 41.125 1.027 RESID 34 (L): H 8.493 8.493 8.082 0.411 RESID 35 (T): N 116.630 116.630 114.869 1.761 RESID 35 (T): HA 3.652 3.652 3.899 -0.247 RESID 35 (T): C 173.366 173.366 176.225 -2.859 RESID 35 (T): CA 68.153 68.153 66.840 1.313 RESID 35 (T): CB 68.162 68.162 68.380 -0.218 RESID 35 (T): H 8.215 8.215 8.195 0.020 RESID 36 (A): N 124.667 124.667 123.711 0.956 RESID 36 (A): HA 3.864 3.864 4.058 -0.194 RESID 36 (A): C 176.510 176.510 179.888 -3.378 RESID 36 (A): CA 55.758 55.758 55.006 0.752 RESID 36 (A): CB 18.054 18.054 18.017 0.037 RESID 36 (A): H 8.358 8.358 8.002 0.356 RESID 37 (L): N 116.565 116.565 117.858 -1.293 RESID 37 (L): HA 3.973 3.973 4.104 -0.131 RESID 37 (L): C 176.538 176.538 179.234 -2.696 RESID 37 (L): CA 57.853 57.853 57.321 0.532 RESID 37 (L): CB 42.018 42.018 40.604 1.414 RESID 37 (L): H 8.360 8.360 7.547 0.813 RESID 38 (R): N 119.392 119.392 119.738 -0.346 RESID 38 (R): HA 4.104 4.104 4.091 0.013 RESID 38 (R): C 176.208 176.208 179.425 -3.217 RESID 38 (R): CA 58.100 58.100 59.012 -0.912 RESID 38 (R): CB 29.502 29.502 29.668 -0.166 RESID 38 (R): H 8.082 8.082 7.465 0.617 RESID 39 (L): N 120.438 120.438 117.427 3.011 RESID 39 (L): HA 4.243 4.243 3.915 0.328 RESID 39 (L): C 175.702 175.702 178.451 -2.749 RESID 39 (L): CA 56.979 56.979 57.459 -0.480 RESID 39 (L): CB 41.893 41.893 41.068 0.825 RESID 39 (L): H 8.446 8.446 7.831 0.615 RESID 40 (A): N 122.512 122.512 120.754 1.758 RESID 40 (A): HA 3.975 3.975 4.095 -0.120 RESID 40 (A): C 175.838 175.838 178.532 -2.694 RESID 40 (A): CA 54.710 54.710 54.436 0.274 RESID 40 (A): CB 18.319 18.319 18.118 0.201 RESID 40 (A): H 8.321 8.321 7.679 0.642 RESID 41 (A): N 119.754 119.754 120.707 -0.953 RESID 41 (A): HA 4.024 4.024 4.171 -0.147 RESID 41 (A): C 176.517 176.517 179.901 -3.384 RESID 41 (A): CA 54.486 54.486 54.757 -0.271 RESID 41 (A): CB 18.468 18.468 18.705 -0.237 RESID 41 (A): H 8.038 8.038 7.958 0.080 RESID 42 (Y): N 118.272 118.272 118.492 -0.220 RESID 42 (Y): HA 4.326 4.326 4.591 -0.265 RESID 42 (Y): C 174.633 174.633 178.098 -3.465 RESID 42 (Y): CA 60.098 60.098 59.671 0.427 RESID 42 (Y): CB 38.936 38.936 37.531 1.405 RESID 42 (Y): H 7.814 7.814 7.999 -0.185 RESID 43 (A): N 122.908 122.908 121.039 1.869 RESID 43 (A): HA 4.111 4.111 4.260 -0.148 RESID 43 (A): C 175.241 175.241 178.078 -2.837 RESID 43 (A): CA 53.842 53.842 53.939 -0.097 RESID 43 (A): CB 18.427 18.427 17.884 0.543 RESID 43 (A): H 8.172 8.172 7.514 0.658 RESID 44 (A): N 119.906 119.906 119.178 0.728 RESID 44 (A): HA 4.051 4.051 4.271 -0.220 RESID 44 (A): C 175.092 175.092 178.003 -2.911 RESID 44 (A): CA 53.611 53.611 53.413 0.198 RESID 44 (A): CB 18.689 18.689 18.980 -0.291 RESID 44 (A): H 7.953 7.953 7.687 0.266 RESID 45 (N): N 114.984 114.984 117.440 -2.456 RESID 45 (N): HA 4.541 4.541 4.744 -0.203 RESID 45 (N): CA 54.506 54.506 54.824 -0.318 RESID 45 (N): CB 38.602 38.602 39.425 -0.823 RESID 45 (N): H 7.847 7.847 8.361 -0.514 RESID 46 (I): N 119.155 119.155 115.547 3.608 RESID 46 (I): HA 4.033 4.033 4.380 -0.347 RESID 46 (I): C 173.344 173.344 175.782 -2.438 RESID 46 (I): CA 62.357 62.357 61.871 0.486 RESID 46 (I): CB 38.657 38.657 39.125 -0.468 RESID 46 (I): H 7.790 7.790 7.747 0.043 RESID 47 (V): N 117.526 117.526 119.366 -1.840 RESID 47 (V): HA 4.133 4.133 4.372 -0.239 RESID 47 (V): C 172.672 172.672 174.434 -1.762 RESID 47 (V): CA 62.149 62.149 60.031 2.118 RESID 47 (V): CB 32.807 32.807 35.302 -2.495 RESID 47 (V): H 7.582 7.582 7.604 -0.022 RESID 48 (N): N 120.091 120.091 121.720 -1.629 RESID 48 (N): HA 4.658 4.658 4.710 -0.052 RESID 48 (N): CA 53.478 53.478 53.903 -0.425 RESID 48 (N): CB 38.573 38.573 37.134 1.439 RESID 48 (N): H 8.053 8.053 8.539 -0.486 RESID 49 (V): N 118.854 118.854 119.917 -1.063 RESID 49 (V): HA 4.133 4.133 4.258 -0.125 RESID 49 (V): C 172.595 172.595 173.549 -0.954 RESID 49 (V): CA 62.049 62.049 60.737 1.312 RESID 49 (V): CB 33.271 33.271 34.648 -1.377 RESID 49 (V): H 7.685 7.685 8.142 -0.457 RESID 50 (S): N 118.689 118.689 120.887 -2.198 RESID 50 (S): HA 4.466 4.466 4.124 0.342 RESID 50 (S): C 171.430 171.430 172.617 -1.187 RESID 50 (S): CA 58.128 58.128 56.974 1.154 RESID 50 (S): CB 63.916 63.916 64.158 -0.242 RESID 50 (S): H 8.075 8.075 8.206 -0.131 RESID 51 (L): N 123.536 123.536 122.777 0.759 RESID 51 (L): HA 4.305 4.305 4.638 -0.333 RESID 51 (L): C 174.110 174.110 175.194 -1.084 RESID 51 (L): CA 55.145 55.145 54.160 0.985 RESID 51 (L): CB 42.674 42.674 45.764 -3.090 RESID 51 (L): H 7.991 7.991 8.097 -0.106 RESID 52 (V): N 119.649 119.649 119.656 -0.007 RESID 52 (V): HA 3.992 3.992 4.193 -0.201 RESID 52 (V): C 172.476 172.476 176.914 -4.438 RESID 52 (V): CA 62.772 62.772 63.050 -0.278 RESID 52 (V): CB 33.066 33.066 33.101 -0.035 RESID 52 (V): H 7.536 7.536 8.193 -0.657 RESID 53 (K): N 122.004 122.004 122.733 -0.729 RESID 53 (K): HA 4.354 4.354 4.150 0.204 RESID 53 (K): CA 56.567 56.567 59.985 -3.418 RESID 53 (K): CB 31.689 31.689 29.867 1.822 RESID 53 (K): H 8.038 8.038 8.540 -0.502 RESID 54 (P): HA 4.353 4.353 4.445 -0.092 RESID 54 (P): CA 65.103 65.103 64.897 0.206 RESID 54 (P): CB 32.193 32.193 31.012 1.181 RESID 55 (T): N 111.485 111.485 110.523 0.962 RESID 55 (T): HA 3.910 3.910 4.805 -0.895 RESID 55 (T): C 172.822 172.822 176.710 -3.888 RESID 55 (T): CA 65.030 65.030 63.250 1.780 RESID 55 (T): CB 68.882 68.882 69.459 -0.577 RESID 55 (T): H 7.722 7.722 7.963 -0.241 RESID 56 (V): N 121.165 121.165 121.808 -0.643 RESID 56 (V): HA 3.772 3.772 3.774 -0.002 RESID 56 (V): C 174.904 174.904 176.951 -2.047 RESID 56 (V): CA 64.971 64.971 65.264 -0.293 RESID 56 (V): CB 31.989 31.989 30.299 1.690 RESID 56 (V): H 7.597 7.597 7.736 -0.139 RESID 57 (Y): N 122.177 122.177 117.982 4.195 RESID 57 (Y): HA 4.227 4.227 4.247 -0.020 RESID 57 (Y): C 174.969 174.969 177.368 -2.399 RESID 57 (Y): CA 60.755 60.755 59.732 1.023 RESID 57 (Y): CB 38.453 38.453 36.833 1.620 RESID 57 (Y): H 7.964 7.964 8.021 -0.057 RESID 58 (V): N 119.069 119.069 119.045 0.024 RESID 58 (V): HA 3.529 3.529 3.231 0.298 RESID 58 (V): C 174.250 174.250 177.409 -3.159 RESID 58 (V): CA 66.223 66.223 65.412 0.812 RESID 58 (V): CB 31.803 31.803 30.601 1.202 RESID 58 (V): H 8.018 8.018 7.288 0.730 RESID 59 (Y): N 120.360 120.360 121.267 -0.907 RESID 59 (Y): HA 4.115 4.115 3.927 0.188 RESID 59 (Y): C 173.899 173.899 177.971 -4.072 RESID 59 (Y): CA 60.929 60.929 62.176 -1.247 RESID 59 (Y): CB 38.602 38.602 38.023 0.579 RESID 59 (Y): H 8.142 8.142 7.938 0.204 RESID 60 (S): N 113.480 113.480 113.200 0.280 RESID 60 (S): HA 3.979 3.979 4.183 -0.204 RESID 60 (S): C 172.887 172.887 176.848 -3.961 RESID 60 (S): CA 60.987 60.987 61.488 -0.501 RESID 60 (S): CB 63.267 63.267 62.973 0.294 RESID 60 (S): H 8.057 8.057 7.742 0.315 RESID 61 (R): N 120.962 120.962 121.892 -0.930 RESID 61 (R): HA 4.103 4.103 4.196 -0.093 RESID 61 (R): C 175.399 175.399 178.718 -3.319 RESID 61 (R): CA 57.427 57.427 58.959 -1.532 RESID 61 (R): CB 30.008 30.008 29.820 0.188 RESID 61 (R): H 7.606 7.606 7.402 0.204 RESID 62 (V): N 117.852 117.852 118.745 -0.893 RESID 62 (V): HA 3.805 3.805 3.744 0.061 RESID 62 (V): C 174.155 174.155 176.880 -2.725 RESID 62 (V): CA 64.458 64.458 65.484 -1.026 RESID 62 (V): CB 31.969 31.969 31.384 0.585 RESID 62 (V): H 7.848 7.848 8.161 -0.313 RESID 63 (K): N 119.254 119.254 119.453 -0.199 RESID 63 (K): HA 4.051 4.051 4.118 -0.067 RESID 63 (K): C 173.615 173.615 178.039 -4.424 RESID 63 (K): CA 56.727 56.727 57.849 -1.122 RESID 63 (K): CB 32.105 32.105 33.189 -1.084 RESID 63 (K): H 7.759 7.759 7.644 0.115 RESID 64 (N): N 117.696 117.696 117.387 0.309 RESID 64 (N): HA 4.642 4.642 4.443 0.199 RESID 64 (N): C 171.750 171.750 176.264 -4.514 RESID 64 (N): CA 53.313 53.313 55.026 -1.713 RESID 64 (N): CB 39.260 39.260 38.784 0.476 RESID 64 (N): H 7.615 7.615 8.170 -0.555 N HA C CA CB H RESID 10 (G): 1.729 ----- -1.986 1.494 ----- 0.348 RESID 11 (T): -5.011 0.020 -2.583 -0.962 1.074 -0.243 RESID 12 (L): -3.273 -0.443 -2.506 1.596 0.562 -0.306 RESID 13 (I): -0.665 -0.214 -3.970 -0.697 0.487 0.165 RESID 14 (V): -1.046 -0.146 -3.717 -1.055 0.765 -0.653 RESID 15 (N): 2.849 -0.105 -3.820 -1.039 0.660 -0.105 RESID 16 (S): -0.308 -0.268 ----- 0.010 0.252 0.537 RESID 17 (V): -0.481 -0.196 -2.553 1.183 -0.201 -0.106 RESID 18 (L): -1.294 -0.168 -3.023 0.389 -0.669 0.465 RESID 19 (L): -1.236 0.031 -4.130 0.038 0.831 0.104 RESID 20 (F): -1.306 0.011 -3.412 -0.266 -0.315 -0.159 RESID 21 (L): -1.530 -0.340 -3.702 -0.332 1.188 0.769 RESID 22 (A): 0.186 -0.373 -4.431 1.245 -0.436 0.823 RESID 23 (F): -2.600 -0.298 -3.010 -0.173 -1.093 -0.113 RESID 24 (V): -0.531 -0.321 -2.810 0.796 -0.569 -0.193 RESID 25 (V): 3.035 -0.297 -3.262 1.816 0.146 0.899 RESID 26 (F): 0.586 -0.294 -2.233 0.710 0.122 1.231 RESID 27 (L): 3.298 -0.398 -3.784 0.458 0.118 0.212 RESID 28 (L): -0.431 -0.083 -3.146 0.288 0.307 0.348 RESID 29 (V): 1.080 -0.332 -3.054 1.278 -0.651 1.135 RESID 30 (T): 0.776 -0.496 ----- 1.753 -1.266 -0.096 RESID 31 (L): -0.682 -0.110 -1.383 0.475 -0.033 0.393 RESID 32 (A): 3.579 -0.096 -4.556 1.053 -0.340 0.919 RESID 33 (I): -0.210 -0.108 -3.069 0.712 0.295 0.746 RESID 34 (L): -0.759 -0.103 -1.924 0.419 1.027 0.411 RESID 35 (T): 1.761 -0.247 -2.859 1.313 -0.218 0.020 RESID 36 (A): 0.956 -0.194 -3.378 0.752 0.037 0.356 RESID 37 (L): -1.293 -0.131 -2.696 0.532 1.414 0.813 RESID 38 (R): -0.346 0.013 -3.217 -0.912 -0.166 0.617 RESID 39 (L): 3.011 0.328 -2.749 -0.480 0.825 0.615 RESID 40 (A): 1.758 -0.120 -2.694 0.274 0.201 0.642 RESID 41 (A): -0.953 -0.147 -3.384 -0.271 -0.237 0.080 RESID 42 (Y): -0.220 -0.265 -3.465 0.427 1.405 -0.185 RESID 43 (A): 1.869 -0.148 -2.837 -0.097 0.543 0.658 RESID 44 (A): 0.728 -0.220 -2.911 0.198 -0.291 0.266 RESID 45 (N): -2.456 -0.203 ----- -0.318 -0.823 -0.514 RESID 46 (I): 3.608 -0.347 -2.438 0.486 -0.468 0.043 RESID 47 (V): -1.840 -0.239 -1.762 2.118 -2.495 -0.022 RESID 48 (N): -1.629 -0.052 ----- -0.425 1.439 -0.486 RESID 49 (V): -1.063 -0.125 -0.954 1.312 -1.377 -0.457 RESID 50 (S): -2.198 0.342 -1.187 1.154 -0.242 -0.131 RESID 51 (L): 0.759 -0.333 -1.084 0.985 -3.090 -0.106 RESID 52 (V): -0.007 -0.201 -4.438 -0.278 -0.035 -0.657 RESID 53 (K): -0.729 0.204 ----- -3.418 1.822 -0.502 RESID 54 (P): ----- -0.092 ----- 0.206 1.181 ----- RESID 55 (T): 0.962 -0.895 -3.888 1.780 -0.577 -0.241 RESID 56 (V): -0.643 -0.002 -2.047 -0.293 1.690 -0.139 RESID 57 (Y): 4.195 -0.020 -2.399 1.023 1.620 -0.057 RESID 58 (V): 0.024 0.298 -3.159 0.812 1.202 0.730 RESID 59 (Y): -0.907 0.188 -4.072 -1.247 0.579 0.204 RESID 60 (S): 0.280 -0.204 -3.961 -0.501 0.294 0.315 RESID 61 (R): -0.930 -0.093 -3.319 -1.532 0.188 0.204 RESID 62 (V): -0.893 0.061 -2.725 -1.026 0.585 -0.313 RESID 63 (K): -0.199 -0.067 -4.424 -1.122 -1.084 0.115 RESID 64 (N): 0.309 0.199 -4.514 -1.713 0.476 -0.555 DATA CS_STAT_INFO N RMS: 1.819 ppm Count: 55 Average Difference: 0.050 +/- 1.835 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 57 Average Difference: 0.137 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 3.150 ppm Count: 50 Average Difference: 3.019 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 56 Average Difference: -0.204 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 0.965 ppm Count: 55 Average Difference: -0.134 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 55 Average Difference: -0.151 +/- 0.478 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 9 (T): N 113.692 113.692 115.737 -2.045 RESID 9 (T): HA 4.213 4.213 4.136 0.077 RESID 9 (T): C 172.757 172.757 174.337 -1.580 RESID 9 (T): CA 62.810 62.810 63.041 -0.231 RESID 9 (T): CB 69.878 69.878 68.488 1.390 RESID 9 (T): H 7.930 7.930 8.107 -0.177 RESID 10 (G): N 110.842 110.842 107.761 3.081 RESID 10 (G): C 171.923 171.923 173.602 -1.679 RESID 10 (G): CA 46.099 46.099 44.552 1.547 RESID 10 (G): H 8.266 8.266 7.965 0.300 RESID 11 (T): N 113.754 113.754 116.713 -2.959 RESID 11 (T): HA 4.220 4.220 4.401 -0.181 RESID 11 (T): C 171.906 171.906 174.824 -2.918 RESID 11 (T): CA 62.721 62.721 62.685 0.036 RESID 11 (T): CB 69.549 69.549 68.996 0.553 RESID 11 (T): H 7.753 7.753 8.052 -0.299 RESID 12 (L): N 123.669 123.669 124.270 -0.601 RESID 12 (L): HA 4.240 4.240 4.811 -0.571 RESID 12 (L): C 175.221 175.221 177.251 -2.030 RESID 12 (L): CA 56.799 56.799 55.617 1.182 RESID 12 (L): CB 42.536 42.536 42.276 0.260 RESID 12 (L): H 7.980 7.980 8.430 -0.450 RESID 13 (I): N 120.086 120.086 121.102 -1.016 RESID 13 (I): HA 3.913 3.913 4.163 -0.250 RESID 13 (I): C 173.425 173.425 177.115 -3.690 RESID 13 (I): CA 62.889 62.889 63.919 -1.030 RESID 13 (I): CB 38.249 38.249 37.977 0.272 RESID 13 (I): H 7.861 7.861 7.748 0.113 RESID 14 (V): N 119.785 119.785 117.086 2.699 RESID 14 (V): HA 3.790 3.790 3.857 -0.067 RESID 14 (V): C 173.429 173.429 177.624 -4.195 RESID 14 (V): CA 64.409 64.409 65.786 -1.377 RESID 14 (V): CB 32.007 32.007 30.558 1.449 RESID 14 (V): H 7.549 7.549 8.129 -0.580 RESID 15 (N): N 119.567 119.567 117.308 2.259 RESID 15 (N): HA 4.549 4.549 4.664 -0.115 RESID 15 (N): C 173.619 173.619 177.261 -3.642 RESID 15 (N): CA 54.805 54.805 55.726 -0.921 RESID 15 (N): CB 38.824 38.824 38.321 0.503 RESID 15 (N): H 8.010 8.010 8.448 -0.438 RESID 16 (S): N 116.730 116.730 116.893 -0.163 RESID 16 (S): HA 4.177 4.177 4.442 -0.265 RESID 16 (S): CA 61.705 61.705 60.947 0.758 RESID 16 (S): CB 63.752 63.752 63.368 0.384 RESID 16 (S): H 8.039 8.039 7.425 0.614 RESID 17 (V): N 122.062 122.062 122.642 -0.580 RESID 17 (V): HA 3.677 3.677 3.950 -0.273 RESID 17 (V): C 174.474 174.474 177.331 -2.857 RESID 17 (V): CA 66.671 66.671 65.411 1.260 RESID 17 (V): CB 31.531 31.531 31.413 0.118 RESID 17 (V): H 7.896 7.896 8.442 -0.546 RESID 18 (L): N 119.103 119.103 119.593 -0.490 RESID 18 (L): HA 3.998 3.998 4.242 -0.244 RESID 18 (L): C 175.511 175.511 178.612 -3.101 RESID 18 (L): CA 58.107 58.107 57.901 0.205 RESID 18 (L): CB 41.593 41.593 40.970 0.623 RESID 18 (L): H 7.857 7.857 7.468 0.389 RESID 19 (L): N 118.291 118.291 120.915 -2.624 RESID 19 (L): HA 4.152 4.152 4.137 0.015 RESID 19 (L): C 175.156 175.156 178.793 -3.637 RESID 19 (L): CA 58.011 58.011 57.765 0.246 RESID 19 (L): CB 42.027 42.027 41.853 0.174 RESID 19 (L): H 7.745 7.745 7.501 0.244 RESID 20 (F): N 118.415 118.415 119.354 -0.939 RESID 20 (F): HA 4.188 4.188 4.109 0.079 RESID 20 (F): C 174.260 174.260 177.513 -3.253 RESID 20 (F): CA 61.626 61.626 62.231 -0.605 RESID 20 (F): CB 38.643 38.643 38.827 -0.184 RESID 20 (F): H 8.002 8.002 8.742 -0.740 RESID 21 (L): N 118.571 118.571 119.707 -1.136 RESID 21 (L): HA 3.797 3.797 4.091 -0.294 RESID 21 (L): C 175.324 175.324 179.019 -3.695 RESID 21 (L): CA 58.128 58.128 58.318 -0.190 RESID 21 (L): CB 41.957 41.957 41.009 0.948 RESID 21 (L): H 8.456 8.456 7.710 0.746 RESID 22 (A): N 120.775 120.775 121.056 -0.281 RESID 22 (A): HA 3.779 3.779 4.197 -0.418 RESID 22 (A): C 175.697 175.697 180.216 -4.519 RESID 22 (A): CA 55.721 55.721 54.726 0.995 RESID 22 (A): CB 17.788 17.788 18.253 -0.466 RESID 22 (A): H 8.353 8.353 7.589 0.764 RESID 23 (F): N 117.860 117.860 120.067 -2.207 RESID 23 (F): HA 4.108 4.108 4.186 -0.078 RESID 23 (F): C 173.859 173.859 177.131 -3.272 RESID 23 (F): CA 61.271 61.271 61.788 -0.517 RESID 23 (F): CB 38.853 38.853 39.685 -0.832 RESID 23 (F): H 8.121 8.121 8.156 -0.035 RESID 24 (V): N 119.181 119.181 119.229 -0.048 RESID 24 (V): HA 3.134 3.134 3.623 -0.489 RESID 24 (V): C 174.684 174.684 178.091 -3.407 RESID 24 (V): CA 67.419 67.419 67.356 0.063 RESID 24 (V): CB 31.106 31.106 31.307 -0.201 RESID 24 (V): H 8.124 8.124 8.553 -0.429 RESID 25 (V): N 119.215 119.215 116.947 2.268 RESID 25 (V): HA 3.324 3.324 3.660 -0.336 RESID 25 (V): C 174.244 174.244 177.572 -3.328 RESID 25 (V): CA 67.740 67.740 66.576 1.164 RESID 25 (V): CB 31.270 31.270 31.126 0.144 RESID 25 (V): H 8.250 8.250 7.678 0.572 RESID 26 (F): N 119.875 119.875 118.916 0.959 RESID 26 (F): HA 3.900 3.900 4.133 -0.233 RESID 26 (F): C 175.371 175.371 177.543 -2.172 RESID 26 (F): CA 61.651 61.651 62.300 -0.649 RESID 26 (F): CB 38.760 38.760 39.021 -0.261 RESID 26 (F): H 8.413 8.413 7.392 1.021 RESID 27 (L): N 122.548 122.548 119.345 3.203 RESID 27 (L): HA 3.533 3.533 3.920 -0.387 RESID 27 (L): C 175.256 175.256 179.122 -3.866 RESID 27 (L): CA 58.211 58.211 57.793 0.418 RESID 27 (L): CB 41.564 41.564 41.400 0.164 RESID 27 (L): H 8.453 8.453 8.232 0.221 RESID 28 (L): N 119.385 119.385 119.785 -0.400 RESID 28 (L): HA 3.799 3.799 3.903 -0.104 RESID 28 (L): C 175.881 175.881 179.347 -3.466 RESID 28 (L): CA 58.492 58.492 58.043 0.449 RESID 28 (L): CB 41.760 41.760 41.468 0.292 RESID 28 (L): H 8.248 8.248 8.409 -0.161 RESID 29 (V): N 118.515 118.515 117.467 1.048 RESID 29 (V): HA 3.319 3.319 3.751 -0.432 RESID 29 (V): C 174.734 174.734 177.381 -2.647 RESID 29 (V): CA 67.192 67.192 65.459 1.734 RESID 29 (V): CB 31.175 31.175 32.181 -1.006 RESID 29 (V): H 8.446 8.446 7.328 1.118 RESID 30 (T): N 117.313 117.313 117.170 0.143 RESID 30 (T): HA 3.432 3.432 3.835 -0.403 RESID 30 (T): CA 68.606 68.606 66.832 1.774 RESID 30 (T): CB 67.147 67.147 68.624 -1.476 RESID 30 (T): H 7.923 7.923 8.056 -0.133 RESID 31 (L): N 120.629 120.629 120.950 -0.321 RESID 31 (L): HA 3.858 3.858 3.926 -0.068 RESID 31 (L): C 177.164 177.164 178.527 -1.363 RESID 31 (L): CA 58.145 58.145 57.673 0.472 RESID 31 (L): CB 41.615 41.615 41.724 -0.108 RESID 31 (L): H 8.382 8.382 8.017 0.365 RESID 32 (A): N 125.216 125.216 121.604 3.612 RESID 32 (A): HA 3.836 3.836 3.913 -0.077 RESID 32 (A): C 175.968 175.968 180.498 -4.530 RESID 32 (A): CA 55.918 55.918 54.806 1.111 RESID 32 (A): CB 17.802 17.802 18.127 -0.325 RESID 32 (A): H 8.517 8.517 7.684 0.833 RESID 33 (I): N 118.722 118.722 118.917 -0.195 RESID 33 (I): HA 3.481 3.481 3.546 -0.065 RESID 33 (I): C 175.004 175.004 178.037 -3.033 RESID 33 (I): CA 65.554 65.554 65.056 0.498 RESID 33 (I): CB 37.657 37.657 37.389 0.269 RESID 33 (I): H 8.288 8.288 7.517 0.771 RESID 34 (L): N 118.987 118.987 119.679 -0.692 RESID 34 (L): HA 3.893 3.893 3.920 -0.027 RESID 34 (L): C 176.439 176.439 178.543 -2.104 RESID 34 (L): CA 58.436 58.436 57.858 0.578 RESID 34 (L): CB 42.152 42.152 41.553 0.599 RESID 34 (L): H 8.493 8.493 8.089 0.404 RESID 35 (T): N 116.630 116.630 114.863 1.767 RESID 35 (T): HA 3.652 3.652 3.896 -0.244 RESID 35 (T): C 173.366 173.366 176.031 -2.665 RESID 35 (T): CA 68.153 68.153 66.751 1.402 RESID 35 (T): CB 68.162 68.162 68.528 -0.366 RESID 35 (T): H 8.215 8.215 8.149 0.066 RESID 36 (A): N 124.667 124.667 123.409 1.258 RESID 36 (A): HA 3.864 3.864 3.936 -0.072 RESID 36 (A): C 176.510 176.510 179.455 -2.945 RESID 36 (A): CA 55.758 55.758 55.125 0.633 RESID 36 (A): CB 18.054 18.054 18.146 -0.092 RESID 36 (A): H 8.358 8.358 8.071 0.287 RESID 37 (L): N 116.565 116.565 117.861 -1.296 RESID 37 (L): HA 3.973 3.973 4.117 -0.144 RESID 37 (L): C 176.538 176.538 179.166 -2.628 RESID 37 (L): CA 57.853 57.853 57.226 0.627 RESID 37 (L): CB 42.018 42.018 40.584 1.434 RESID 37 (L): H 8.360 8.360 7.567 0.793 RESID 38 (R): N 119.392 119.392 119.939 -0.547 RESID 38 (R): HA 4.104 4.104 4.061 0.043 RESID 38 (R): C 176.208 176.208 179.277 -3.069 RESID 38 (R): CA 58.100 58.100 58.916 -0.816 RESID 38 (R): CB 29.502 29.502 29.572 -0.070 RESID 38 (R): H 8.082 8.082 7.402 0.680 RESID 39 (L): N 120.438 120.438 118.384 2.054 RESID 39 (L): HA 4.243 4.243 3.951 0.292 RESID 39 (L): C 175.702 175.702 178.699 -2.997 RESID 39 (L): CA 56.979 56.979 58.308 -1.329 RESID 39 (L): CB 41.893 41.893 41.501 0.392 RESID 39 (L): H 8.446 8.446 7.774 0.672 RESID 40 (A): N 122.512 122.512 120.565 1.947 RESID 40 (A): HA 3.975 3.975 4.062 -0.087 RESID 40 (A): C 175.838 175.838 178.617 -2.779 RESID 40 (A): CA 54.710 54.710 54.566 0.145 RESID 40 (A): CB 18.319 18.319 17.932 0.387 RESID 40 (A): H 8.321 8.321 7.375 0.946 RESID 41 (A): N 119.754 119.754 120.399 -0.645 RESID 41 (A): HA 4.024 4.024 4.192 -0.168 RESID 41 (A): C 176.517 176.517 179.900 -3.383 RESID 41 (A): CA 54.486 54.486 54.680 -0.194 RESID 41 (A): CB 18.468 18.468 18.729 -0.261 RESID 41 (A): H 8.038 8.038 8.054 -0.016 RESID 42 (Y): N 118.272 118.272 118.741 -0.469 RESID 42 (Y): HA 4.326 4.326 4.234 0.092 RESID 42 (Y): C 174.633 174.633 177.789 -3.156 RESID 42 (Y): CA 60.098 60.098 60.011 0.087 RESID 42 (Y): CB 38.936 38.936 37.423 1.513 RESID 42 (Y): H 7.814 7.814 8.011 -0.197 RESID 43 (A): N 122.908 122.908 121.620 1.288 RESID 43 (A): HA 4.111 4.111 4.237 -0.126 RESID 43 (A): C 175.241 175.241 178.294 -3.053 RESID 43 (A): CA 53.842 53.842 54.178 -0.336 RESID 43 (A): CB 18.427 18.427 17.617 0.809 RESID 43 (A): H 8.172 8.172 7.558 0.614 RESID 44 (A): N 119.906 119.906 119.212 0.694 RESID 44 (A): HA 4.051 4.051 4.277 -0.226 RESID 44 (A): C 175.092 175.092 178.105 -3.013 RESID 44 (A): CA 53.611 53.611 53.370 0.241 RESID 44 (A): CB 18.689 18.689 19.190 -0.501 RESID 44 (A): H 7.953 7.953 7.683 0.270 RESID 45 (N): N 114.984 114.984 117.186 -2.202 RESID 45 (N): HA 4.541 4.541 4.763 -0.222 RESID 45 (N): CA 54.506 54.506 54.668 -0.162 RESID 45 (N): CB 38.602 38.602 40.276 -1.673 RESID 45 (N): H 7.847 7.847 8.161 -0.314 RESID 46 (I): N 119.155 119.155 117.152 2.003 RESID 46 (I): HA 4.033 4.033 4.357 -0.324 RESID 46 (I): C 173.344 173.344 175.401 -2.057 RESID 46 (I): CA 62.357 62.357 62.201 0.156 RESID 46 (I): CB 38.657 38.657 38.439 0.218 RESID 46 (I): H 7.790 7.790 7.953 -0.163 RESID 47 (V): N 117.526 117.526 115.898 1.628 RESID 47 (V): HA 4.133 4.133 4.520 -0.387 RESID 47 (V): C 172.672 172.672 174.992 -2.320 RESID 47 (V): CA 62.149 62.149 59.647 2.502 RESID 47 (V): CB 32.807 32.807 34.272 -1.465 RESID 47 (V): H 7.582 7.582 7.432 0.150 RESID 48 (N): N 120.091 120.091 118.563 1.528 RESID 48 (N): HA 4.658 4.658 4.879 -0.221 RESID 48 (N): CA 53.478 53.478 53.001 0.477 RESID 48 (N): CB 38.573 38.573 36.904 1.669 RESID 48 (N): H 8.053 8.053 8.619 -0.566 RESID 49 (V): N 118.854 118.854 119.838 -0.984 RESID 49 (V): HA 4.133 4.133 4.156 -0.023 RESID 49 (V): C 172.595 172.595 174.361 -1.766 RESID 49 (V): CA 62.049 62.049 61.750 0.299 RESID 49 (V): CB 33.271 33.271 33.729 -0.458 RESID 49 (V): H 7.685 7.685 7.496 0.189 RESID 50 (S): N 118.689 118.689 120.564 -1.875 RESID 50 (S): HA 4.466 4.466 4.140 0.326 RESID 50 (S): C 171.430 171.430 172.506 -1.076 RESID 50 (S): CA 58.128 58.128 57.641 0.487 RESID 50 (S): CB 63.916 63.916 64.028 -0.112 RESID 50 (S): H 8.075 8.075 8.049 0.026 RESID 51 (L): N 123.536 123.536 120.272 3.264 RESID 51 (L): HA 4.305 4.305 4.766 -0.461 RESID 51 (L): C 174.110 174.110 175.106 -0.996 RESID 51 (L): CA 55.145 55.145 54.157 0.987 RESID 51 (L): CB 42.674 42.674 44.479 -1.805 RESID 51 (L): H 7.991 7.991 8.189 -0.198 RESID 52 (V): N 119.649 119.649 119.142 0.507 RESID 52 (V): HA 3.992 3.992 4.392 -0.400 RESID 52 (V): C 172.476 172.476 176.493 -4.017 RESID 52 (V): CA 62.772 62.772 62.975 -0.203 RESID 52 (V): CB 33.066 33.066 32.683 0.383 RESID 52 (V): H 7.536 7.536 8.075 -0.539 RESID 53 (K): N 122.004 122.004 122.452 -0.448 RESID 53 (K): HA 4.354 4.354 4.229 0.125 RESID 53 (K): CA 56.567 56.567 60.184 -3.617 RESID 53 (K): CB 31.689 31.689 29.964 1.725 RESID 53 (K): H 8.038 8.038 8.516 -0.478 RESID 54 (P): HA 4.353 4.353 4.505 -0.152 RESID 54 (P): CA 65.103 65.103 64.919 0.184 RESID 54 (P): CB 32.193 32.193 30.914 1.279 RESID 55 (T): N 111.485 111.485 110.801 0.684 RESID 55 (T): HA 3.910 3.910 4.710 -0.800 RESID 55 (T): C 172.822 172.822 176.368 -3.546 RESID 55 (T): CA 65.030 65.030 63.256 1.774 RESID 55 (T): CB 68.882 68.882 68.894 -0.012 RESID 55 (T): H 7.722 7.722 7.433 0.289 RESID 56 (V): N 121.165 121.165 120.442 0.723 RESID 56 (V): HA 3.772 3.772 3.794 -0.022 RESID 56 (V): C 174.904 174.904 176.828 -1.924 RESID 56 (V): CA 64.971 64.971 66.044 -1.073 RESID 56 (V): CB 31.989 31.989 31.321 0.668 RESID 56 (V): H 7.597 7.597 7.624 -0.027 RESID 57 (Y): N 122.177 122.177 117.131 5.046 RESID 57 (Y): HA 4.227 4.227 4.268 -0.041 RESID 57 (Y): C 174.969 174.969 177.118 -2.149 RESID 57 (Y): CA 60.755 60.755 59.127 1.628 RESID 57 (Y): CB 38.453 38.453 36.987 1.466 RESID 57 (Y): H 7.964 7.964 7.924 0.040 RESID 58 (V): N 119.069 119.069 119.334 -0.265 RESID 58 (V): HA 3.529 3.529 3.329 0.200 RESID 58 (V): C 174.250 174.250 177.384 -3.134 RESID 58 (V): CA 66.223 66.223 64.867 1.356 RESID 58 (V): CB 31.803 31.803 30.930 0.873 RESID 58 (V): H 8.018 8.018 7.251 0.767 RESID 59 (Y): N 120.360 120.360 121.445 -1.085 RESID 59 (Y): HA 4.115 4.115 4.046 0.069 RESID 59 (Y): C 173.899 173.899 177.472 -3.573 RESID 59 (Y): CA 60.929 60.929 61.114 -0.185 RESID 59 (Y): CB 38.602 38.602 37.779 0.823 RESID 59 (Y): H 8.142 8.142 7.709 0.433 RESID 60 (S): N 113.480 113.480 113.701 -0.221 RESID 60 (S): HA 3.979 3.979 4.058 -0.079 RESID 60 (S): C 172.887 172.887 176.180 -3.293 RESID 60 (S): CA 60.987 60.987 60.875 0.112 RESID 60 (S): CB 63.267 63.267 63.359 -0.093 RESID 60 (S): H 8.057 8.057 7.724 0.333 RESID 61 (R): N 120.962 120.962 122.949 -1.987 RESID 61 (R): HA 4.103 4.103 4.121 -0.018 RESID 61 (R): C 175.399 175.399 177.898 -2.499 RESID 61 (R): CA 57.427 57.427 58.447 -1.020 RESID 61 (R): CB 30.008 30.008 29.637 0.371 RESID 61 (R): H 7.606 7.606 7.373 0.233 RESID 62 (V): N 117.852 117.852 113.830 4.022 RESID 62 (V): HA 3.805 3.805 4.203 -0.398 RESID 62 (V): C 174.155 174.155 176.978 -2.823 RESID 62 (V): CA 64.458 64.458 63.386 1.071 RESID 62 (V): CB 31.969 31.969 31.796 0.173 RESID 62 (V): H 7.848 7.848 8.029 -0.181 RESID 63 (K): N 119.254 119.254 121.291 -2.037 RESID 63 (K): HA 4.051 4.051 4.057 -0.006 RESID 63 (K): C 173.615 173.615 178.194 -4.579 RESID 63 (K): CA 56.727 56.727 58.334 -1.607 RESID 63 (K): CB 32.105 32.105 32.719 -0.614 RESID 63 (K): H 7.759 7.759 7.530 0.229 RESID 64 (N): N 117.696 117.696 117.007 0.689 RESID 64 (N): HA 4.642 4.642 4.482 0.160 RESID 64 (N): C 171.750 171.750 176.058 -4.308 RESID 64 (N): CA 53.313 53.313 54.061 -0.748 RESID 64 (N): CB 39.260 39.260 38.554 0.706 RESID 64 (N): H 7.615 7.615 8.077 -0.462 N HA C CA CB H RESID 10 (G): 3.081 ----- -1.679 1.547 ----- 0.300 RESID 11 (T): -2.959 -0.181 -2.918 0.036 0.553 -0.299 RESID 12 (L): -0.601 -0.571 -2.030 1.182 0.260 -0.450 RESID 13 (I): -1.016 -0.250 -3.690 -1.030 0.272 0.113 RESID 14 (V): 2.699 -0.067 -4.195 -1.377 1.449 -0.580 RESID 15 (N): 2.259 -0.115 -3.642 -0.921 0.503 -0.438 RESID 16 (S): -0.163 -0.265 ----- 0.758 0.384 0.614 RESID 17 (V): -0.580 -0.273 -2.857 1.260 0.118 -0.546 RESID 18 (L): -0.490 -0.244 -3.101 0.205 0.623 0.389 RESID 19 (L): -2.624 0.015 -3.637 0.246 0.174 0.244 RESID 20 (F): -0.939 0.079 -3.253 -0.605 -0.184 -0.740 RESID 21 (L): -1.136 -0.294 -3.695 -0.190 0.948 0.746 RESID 22 (A): -0.281 -0.418 -4.519 0.995 -0.466 0.764 RESID 23 (F): -2.207 -0.078 -3.272 -0.517 -0.832 -0.035 RESID 24 (V): -0.048 -0.489 -3.407 0.063 -0.201 -0.429 RESID 25 (V): 2.268 -0.336 -3.328 1.164 0.144 0.572 RESID 26 (F): 0.959 -0.233 -2.172 -0.649 -0.261 1.021 RESID 27 (L): 3.203 -0.387 -3.866 0.418 0.164 0.221 RESID 28 (L): -0.400 -0.104 -3.466 0.449 0.292 -0.161 RESID 29 (V): 1.048 -0.432 -2.647 1.734 -1.006 1.118 RESID 30 (T): 0.143 -0.403 ----- 1.774 -1.476 -0.133 RESID 31 (L): -0.321 -0.068 -1.363 0.472 -0.108 0.365 RESID 32 (A): 3.612 -0.077 -4.530 1.111 -0.325 0.833 RESID 33 (I): -0.195 -0.065 -3.033 0.498 0.269 0.771 RESID 34 (L): -0.692 -0.027 -2.104 0.578 0.599 0.404 RESID 35 (T): 1.767 -0.244 -2.665 1.402 -0.366 0.066 RESID 36 (A): 1.258 -0.072 -2.945 0.633 -0.092 0.287 RESID 37 (L): -1.296 -0.144 -2.628 0.627 1.434 0.793 RESID 38 (R): -0.547 0.043 -3.069 -0.816 -0.070 0.680 RESID 39 (L): 2.054 0.292 -2.997 -1.329 0.392 0.672 RESID 40 (A): 1.947 -0.087 -2.779 0.145 0.387 0.946 RESID 41 (A): -0.645 -0.168 -3.383 -0.194 -0.261 -0.016 RESID 42 (Y): -0.469 0.092 -3.156 0.087 1.513 -0.197 RESID 43 (A): 1.288 -0.126 -3.053 -0.336 0.809 0.614 RESID 44 (A): 0.694 -0.226 -3.013 0.241 -0.501 0.270 RESID 45 (N): -2.202 -0.222 ----- -0.162 -1.673 -0.314 RESID 46 (I): 2.003 -0.324 -2.057 0.156 0.218 -0.163 RESID 47 (V): 1.628 -0.387 -2.320 2.502 -1.465 0.150 RESID 48 (N): 1.528 -0.221 ----- 0.477 1.669 -0.566 RESID 49 (V): -0.984 -0.023 -1.766 0.299 -0.458 0.189 RESID 50 (S): -1.875 0.326 -1.076 0.487 -0.112 0.026 RESID 51 (L): 3.264 -0.461 -0.996 0.987 -1.805 -0.198 RESID 52 (V): 0.507 -0.400 -4.017 -0.203 0.383 -0.539 RESID 53 (K): -0.448 0.125 ----- -3.617 1.725 -0.478 RESID 54 (P): ----- -0.152 ----- 0.184 1.279 ----- RESID 55 (T): 0.684 -0.800 -3.546 1.774 -0.012 0.289 RESID 56 (V): 0.723 -0.022 -1.924 -1.073 0.668 -0.027 RESID 57 (Y): 5.046 -0.041 -2.149 1.628 1.466 0.040 RESID 58 (V): -0.265 0.200 -3.134 1.356 0.873 0.767 RESID 59 (Y): -1.085 0.069 -3.573 -0.185 0.823 0.433 RESID 60 (S): -0.221 -0.079 -3.293 0.112 -0.093 0.333 RESID 61 (R): -1.987 -0.018 -2.499 -1.020 0.371 0.233 RESID 62 (V): 4.022 -0.398 -2.823 1.071 0.173 -0.181 RESID 63 (K): -2.037 -0.006 -4.579 -1.607 -0.614 0.229 RESID 64 (N): 0.689 0.160 -4.308 -0.748 0.706 -0.462 DATA CS_STAT_INFO N RMS: 1.817 ppm Count: 55 Average Difference: -0.320 +/- 1.805 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 57 Average Difference: 0.141 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 3.079 ppm Count: 50 Average Difference: 2.955 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 56 Average Difference: -0.212 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 55 Average Difference: -0.194 +/- 0.816 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 55 Average Difference: -0.152 +/- 0.474 ppm