For BMRB entry 25744: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 109.992 0.213 RESID 4 (G): CA 44.519 44.519 44.398 0.121 RESID 4 (G): H 8.067 8.067 8.103 -0.036 RESID 5 (P): CA 63.030 63.030 62.490 0.540 RESID 5 (P): CB 32.458 32.458 32.594 -0.136 RESID 6 (S): N 116.630 116.630 119.612 -2.982 RESID 6 (S): CA 56.015 56.015 57.717 -1.702 RESID 6 (S): CB 63.363 63.363 63.406 -0.043 RESID 6 (S): H 8.304 8.304 8.449 -0.145 RESID 7 (P): CA 62.430 62.430 63.034 -0.604 RESID 7 (P): CB 30.960 30.960 32.028 -1.068 RESID 8 (N): N 120.122 120.122 121.454 -1.332 RESID 8 (N): CA 50.800 50.800 52.362 -1.562 RESID 8 (N): CB 36.222 36.222 39.517 -3.295 RESID 8 (N): H 8.667 8.667 8.549 0.118 RESID 9 (W): N 123.684 123.684 126.647 -2.963 RESID 9 (W): CA 59.215 59.215 60.635 -1.420 RESID 9 (W): CB 30.780 30.780 29.812 0.968 RESID 9 (W): H 7.691 7.691 9.041 -1.350 RESID 10 (D): N 118.132 118.132 119.676 -1.544 RESID 10 (D): CA 58.622 58.622 57.332 1.290 RESID 10 (D): CB 40.844 40.844 40.894 -0.050 RESID 10 (D): H 8.320 8.320 8.114 0.206 RESID 11 (A): N 124.299 124.299 122.663 1.636 RESID 11 (A): CA 54.593 54.593 54.985 -0.392 RESID 11 (A): CB 18.681 18.681 18.698 -0.017 RESID 11 (A): H 7.395 7.395 8.571 -1.176 RESID 12 (V): N 120.997 120.997 117.877 3.120 RESID 12 (V): CA 66.682 66.682 65.788 0.894 RESID 12 (V): CB 31.481 31.481 30.345 1.136 RESID 12 (V): H 7.464 7.464 7.931 -0.467 RESID 13 (A): N 121.205 121.205 121.737 -0.532 RESID 13 (A): CA 54.711 54.711 55.123 -0.412 RESID 13 (A): CB 18.918 18.918 17.784 1.134 RESID 13 (A): H 8.523 8.523 7.816 0.707 RESID 14 (Q): N 120.926 120.926 115.452 5.474 RESID 14 (Q): CA 58.978 58.978 57.464 1.514 RESID 14 (Q): CB 27.689 27.689 28.577 -0.888 RESID 14 (Q): H 8.046 8.046 7.985 0.061 RESID 15 (C): N 118.916 118.916 117.667 1.249 RESID 15 (C): CA 59.334 59.334 59.262 0.072 RESID 15 (C): CB 35.748 35.748 28.415 7.333 RESID 15 (C): H 7.108 7.108 7.753 -0.645 RESID 16 (E): N 120.227 120.227 119.071 1.156 RESID 16 (E): CA 58.978 58.978 57.821 1.157 RESID 16 (E): CB 30.051 30.051 30.913 -0.862 RESID 16 (E): H 8.776 8.776 8.171 0.605 RESID 17 (S): N 109.577 109.577 113.518 -3.941 RESID 17 (S): CA 57.771 57.771 58.465 -0.694 RESID 17 (S): CB 66.563 66.563 64.354 2.209 RESID 17 (S): H 8.467 8.467 8.257 0.210 RESID 18 (G): N 113.669 113.669 109.953 3.716 RESID 18 (G): CA 46.652 46.652 45.983 0.669 RESID 18 (G): H 7.598 7.598 7.865 -0.267 RESID 19 (G): N 106.884 106.884 108.010 -1.126 RESID 19 (G): CA 45.467 45.467 45.288 0.179 RESID 19 (G): H 7.476 7.476 8.080 -0.604 RESID 20 (N): N 116.428 116.428 120.209 -3.781 RESID 20 (N): CA 50.445 50.445 52.291 -1.845 RESID 20 (N): CB 38.510 38.510 40.928 -2.418 RESID 20 (N): H 6.580 6.580 7.994 -1.414 RESID 21 (W): N 124.313 124.313 124.643 -0.330 RESID 21 (W): CA 60.400 60.400 61.937 -1.537 RESID 21 (W): CB 27.689 27.689 29.381 -1.692 RESID 21 (W): H 8.262 8.262 8.939 -0.677 RESID 22 (A): N 120.192 120.192 118.608 1.584 RESID 22 (A): CA 50.208 50.208 52.536 -2.328 RESID 22 (A): CB 19.037 19.037 18.210 0.827 RESID 22 (A): H 7.668 7.668 7.919 -0.251 RESID 23 (A): N 121.314 121.314 122.457 -1.143 RESID 23 (A): CA 54.711 54.711 52.603 2.108 RESID 23 (A): CB 18.701 18.701 17.586 1.115 RESID 23 (A): H 6.929 6.929 7.586 -0.657 RESID 24 (N): N 119.494 119.494 118.545 0.949 RESID 24 (N): CA 52.459 52.459 52.996 -0.537 RESID 24 (N): CB 37.170 37.170 36.760 0.410 RESID 24 (N): H 8.678 8.678 8.668 0.010 RESID 25 (T): N 113.697 113.697 109.247 4.450 RESID 25 (T): CA 61.941 61.941 61.813 0.128 RESID 25 (T): CB 69.171 69.171 68.867 0.304 RESID 25 (T): H 9.174 9.174 8.027 1.147 RESID 26 (G): N 110.554 110.554 112.357 -1.803 RESID 26 (G): CA 45.822 45.822 45.134 0.688 RESID 26 (G): H 8.381 8.381 8.206 0.175 RESID 27 (N): N 118.272 118.272 119.702 -1.430 RESID 27 (N): CA 51.985 51.985 52.057 -0.072 RESID 27 (N): CB 37.436 37.436 38.172 -0.736 RESID 27 (N): H 7.718 7.718 8.120 -0.402 RESID 28 (G): N 108.669 108.669 106.935 1.734 RESID 28 (G): CA 45.348 45.348 45.974 -0.625 RESID 28 (G): H 8.287 8.287 7.469 0.818 RESID 29 (K): N 116.881 116.881 118.543 -1.662 RESID 29 (K): CA 54.119 54.119 54.913 -0.794 RESID 29 (K): CB 35.184 35.184 35.056 0.128 RESID 29 (K): H 7.256 7.256 7.415 -0.159 RESID 30 (Y): N 115.548 115.548 118.477 -2.929 RESID 30 (Y): CA 58.148 58.148 57.313 0.834 RESID 30 (Y): CB 44.163 44.163 41.877 2.286 RESID 30 (Y): H 8.421 8.421 8.140 0.281 RESID 31 (G): N 110.774 110.774 108.802 1.972 RESID 31 (G): CA 44.767 44.767 45.770 -1.003 RESID 31 (G): H 9.969 9.969 8.955 1.014 RESID 32 (G): N 109.262 109.262 106.486 2.776 RESID 32 (G): CA 46.193 46.193 45.544 0.649 RESID 32 (G): H 9.008 9.008 8.207 0.801 RESID 33 (L): N 115.269 115.269 118.551 -3.282 RESID 33 (L): CA 52.815 52.815 53.487 -0.672 RESID 33 (L): CB 41.556 41.556 42.497 -0.941 RESID 33 (L): H 7.843 7.843 7.452 0.391 RESID 34 (Q): N 112.176 112.176 117.431 -5.255 RESID 34 (Q): CA 55.304 55.304 56.956 -1.652 RESID 34 (Q): CB 27.333 27.333 27.627 -0.294 RESID 34 (Q): H 7.321 7.321 8.164 -0.843 RESID 35 (F): N 116.246 116.246 120.229 -3.983 RESID 35 (F): CA 59.334 59.334 56.341 2.993 RESID 35 (F): CB 41.793 41.793 40.215 1.578 RESID 35 (F): H 7.708 7.708 8.015 -0.307 RESID 36 (K): N 122.039 122.039 128.296 -6.257 RESID 36 (K): CA 54.711 54.711 56.295 -1.584 RESID 36 (K): CB 32.193 32.193 31.914 0.279 RESID 36 (K): H 9.110 9.110 8.505 0.605 RESID 37 (P): CA 66.626 66.626 65.637 0.989 RESID 37 (P): CB 32.234 32.234 31.922 0.312 RESID 39 (T): N 115.976 115.976 114.697 1.279 RESID 39 (T): CA 65.971 65.971 65.678 0.293 RESID 39 (T): CB 69.550 69.550 68.350 1.200 RESID 39 (T): H 7.046 7.046 7.415 -0.369 RESID 40 (W): N 120.053 120.053 123.635 -3.582 RESID 40 (W): CA 60.163 60.163 59.745 0.418 RESID 40 (W): CB 30.317 30.317 29.563 0.754 RESID 40 (W): H 7.810 7.810 8.146 -0.336 RESID 41 (A): N 117.049 117.049 121.945 -4.896 RESID 41 (A): CA 54.119 54.119 55.053 -0.934 RESID 41 (A): CB 18.800 18.800 17.775 1.025 RESID 41 (A): H 8.117 8.117 8.574 -0.457 RESID 42 (A): N 120.416 120.416 121.788 -1.372 RESID 42 (A): CA 53.408 53.408 54.701 -1.293 RESID 42 (A): CB 18.020 18.020 18.952 -0.932 RESID 42 (A): H 7.678 7.678 7.884 -0.206 RESID 43 (F): N 113.805 113.805 116.123 -2.318 RESID 43 (F): CA 57.911 57.911 56.955 0.956 RESID 43 (F): CB 38.711 38.711 38.653 0.058 RESID 43 (F): H 7.044 7.044 7.732 -0.688 RESID 44 (G): N 104.034 104.034 107.499 -3.465 RESID 44 (G): CA 45.963 45.963 44.826 1.137 RESID 44 (G): H 7.099 7.099 8.196 -1.097 RESID 45 (G): N 110.240 110.240 108.798 1.442 RESID 45 (G): CA 44.622 44.622 45.754 -1.132 RESID 45 (G): H 8.015 8.015 8.214 -0.199 RESID 46 (V): N 122.532 122.532 119.591 2.941 RESID 46 (V): CA 60.910 60.910 62.395 -1.485 RESID 46 (V): CB 34.444 34.444 31.926 2.518 RESID 46 (V): H 7.854 7.854 7.555 0.299 RESID 47 (G): N 114.605 114.605 113.119 1.486 RESID 47 (G): CA 45.230 45.230 45.292 -0.062 RESID 48 (N): N 121.458 121.458 121.121 0.337 RESID 48 (N): CA 57.494 57.494 57.227 0.267 RESID 48 (N): CB 31.011 31.011 37.198 -6.187 RESID 48 (N): H 8.500 8.500 8.551 -0.051 RESID 49 (P): CA 64.978 64.978 64.716 0.261 RESID 49 (P): CB 30.885 30.885 30.630 0.255 RESID 50 (A): N 110.593 110.593 121.451 -10.858 RESID 50 (A): CA 53.171 53.171 54.129 -0.958 RESID 50 (A): CB 18.404 18.404 18.268 0.136 RESID 50 (A): H 7.787 7.787 7.091 0.696 RESID 51 (A): N 118.962 118.962 120.712 -1.750 RESID 51 (A): CA 51.037 51.037 52.167 -1.130 RESID 51 (A): CB 19.507 19.507 19.797 -0.290 RESID 51 (A): H 7.436 7.436 7.867 -0.431 RESID 52 (A): N 122.852 122.852 123.076 -0.224 RESID 52 (A): CA 50.682 50.682 52.225 -1.543 RESID 52 (A): CB 20.654 20.654 18.796 1.858 RESID 52 (A): H 7.080 7.080 8.187 -1.107 RESID 53 (S): N 119.459 119.459 119.683 -0.224 RESID 53 (S): CA 57.437 57.437 58.185 -0.748 RESID 53 (S): CB 64.914 64.914 63.724 1.190 RESID 53 (S): H 8.916 8.916 8.504 0.412 RESID 54 (R): N 122.357 122.357 123.521 -1.164 RESID 54 (R): CA 59.334 59.334 59.294 0.040 RESID 54 (R): CB 29.111 29.111 29.166 -0.055 RESID 54 (R): H 8.791 8.791 8.577 0.214 RESID 55 (E): N 114.989 114.989 117.598 -2.609 RESID 55 (E): CA 61.348 61.348 59.246 2.102 RESID 55 (E): CB 28.756 28.756 28.917 -0.161 RESID 55 (E): H 8.214 8.214 8.336 -0.122 RESID 56 (Q): N 121.065 121.065 119.251 1.814 RESID 56 (Q): CA 58.504 58.504 58.629 -0.125 RESID 56 (Q): CB 29.704 29.704 28.190 1.514 RESID 56 (Q): H 7.975 7.975 7.407 0.568 RESID 57 (Q): N 120.192 120.192 119.395 0.797 RESID 57 (Q): CA 60.400 60.400 58.363 2.037 RESID 57 (Q): CB 30.178 30.178 28.612 1.566 RESID 57 (Q): H 8.492 8.492 8.282 0.210 RESID 58 (I): N 120.157 120.157 117.240 2.917 RESID 58 (I): CA 65.952 65.952 64.167 1.785 RESID 58 (I): CB 37.747 37.747 36.376 1.371 RESID 58 (I): H 8.347 8.347 7.875 0.472 RESID 59 (A): N 121.345 121.345 122.539 -1.194 RESID 59 (A): CA 55.304 55.304 55.388 -0.084 RESID 59 (A): CB 17.970 17.970 17.746 0.224 RESID 59 (A): H 7.657 7.657 7.759 -0.102 RESID 60 (V): N 117.152 117.152 119.253 -2.101 RESID 60 (V): CA 66.208 66.208 65.361 0.847 RESID 60 (V): CB 31.481 31.481 30.589 0.892 RESID 60 (V): H 7.144 7.144 7.519 -0.375 RESID 61 (A): N 123.936 123.936 121.778 2.158 RESID 61 (A): CA 56.371 56.371 55.358 1.013 RESID 61 (A): CB 16.482 16.482 18.218 -1.736 RESID 61 (A): H 8.225 8.225 8.744 -0.519 RESID 62 (N): N 114.116 114.116 116.879 -2.763 RESID 62 (N): CA 56.845 56.845 56.611 0.234 RESID 62 (N): CB 38.356 38.356 38.565 -0.209 RESID 62 (N): H 8.500 8.500 8.322 0.178 RESID 63 (R): N 122.173 122.173 119.991 2.182 RESID 63 (R): CA 59.926 59.926 58.839 1.087 RESID 63 (R): CB 30.889 30.889 30.679 0.210 RESID 63 (R): H 7.474 7.474 7.609 -0.135 RESID 64 (V): N 121.659 121.659 121.249 0.410 RESID 64 (V): CA 65.852 65.852 65.781 0.071 RESID 64 (V): CB 31.718 31.718 31.102 0.616 RESID 64 (V): H 8.107 8.107 8.271 -0.164 RESID 65 (L): N 120.681 120.681 119.916 0.765 RESID 65 (L): CA 57.556 57.556 58.912 -1.356 RESID 65 (L): CB 43.333 43.333 40.837 2.496 RESID 65 (L): H 8.948 8.948 8.409 0.539 RESID 66 (A): N 118.509 118.509 121.416 -2.907 RESID 66 (A): CA 54.830 54.830 54.622 0.208 RESID 66 (A): CB 19.155 19.155 18.280 0.875 RESID 66 (A): H 7.390 7.390 7.798 -0.408 RESID 67 (E): N 114.309 114.309 119.381 -5.072 RESID 67 (E): CA 57.700 57.700 58.660 -0.960 RESID 67 (E): CB 32.531 32.531 30.166 2.365 RESID 67 (E): H 7.369 7.369 8.019 -0.650 RESID 68 (Q): N 116.281 116.281 116.473 -0.192 RESID 68 (Q): CA 55.778 55.778 55.241 0.537 RESID 68 (Q): CB 30.889 30.889 31.292 -0.403 RESID 68 (Q): H 8.914 8.914 8.048 0.866 RESID 69 (G): N 109.577 109.577 107.855 1.722 RESID 69 (G): CA 45.941 45.941 44.583 1.358 RESID 69 (G): H 8.134 8.134 7.814 0.320 RESID 70 (L): N 121.331 121.331 118.904 2.427 RESID 70 (L): CA 54.522 54.522 57.618 -3.096 RESID 70 (L): CB 41.954 41.954 41.982 -0.028 RESID 70 (L): H 8.519 8.519 8.652 -0.133 RESID 71 (D): N 120.681 120.681 120.516 0.165 RESID 71 (D): CA 57.082 57.082 57.133 -0.051 RESID 71 (D): CB 40.844 40.844 39.850 0.994 RESID 71 (D): H 7.718 7.718 8.350 -0.632 RESID 72 (A): N 119.110 119.110 121.576 -2.466 RESID 72 (A): CA 53.289 53.289 53.444 -0.155 RESID 72 (A): CB 15.885 15.885 19.047 -3.162 RESID 72 (A): H 8.009 8.009 7.400 0.609 RESID 73 (W): N 117.503 117.503 119.647 -2.144 RESID 73 (W): CA 56.963 56.963 55.469 1.494 RESID 73 (W): CB 28.163 28.163 29.206 -1.042 RESID 73 (W): H 7.791 7.791 8.161 -0.370 RESID 74 (P): CA 65.586 65.586 63.660 1.926 RESID 74 (P): CB 32.234 32.234 32.016 0.218 RESID 75 (T): N 111.008 111.008 112.868 -1.860 RESID 75 (T): CA 63.482 63.482 63.724 -0.242 RESID 75 (T): CB 68.815 68.815 68.800 0.015 RESID 75 (T): H 8.197 8.197 8.543 -0.346 RESID 76 (C): N 119.131 119.131 119.790 -0.659 RESID 76 (C): CA 54.853 54.853 58.768 -3.915 RESID 76 (C): CB 39.280 39.280 27.718 11.562 RESID 76 (C): H 8.144 8.144 7.888 0.256 RESID 77 (G): N 110.834 110.834 111.638 -0.804 RESID 77 (G): CA 48.430 48.430 44.943 3.487 RESID 77 (G): H 8.774 8.774 7.954 0.820 RESID 78 (A): N 123.300 123.300 126.619 -3.319 RESID 78 (A): CA 53.882 53.882 53.571 0.311 RESID 78 (A): CB 18.563 18.563 17.210 1.353 RESID 78 (A): H 8.142 8.142 7.906 0.236 RESID 80 (S): N 111.423 111.423 111.164 0.259 RESID 80 (S): CA 59.723 59.723 58.804 0.919 RESID 80 (S): CB 63.648 63.648 64.321 -0.673 RESID 80 (S): H 7.742 7.742 7.782 -0.040 RESID 81 (G): N 111.317 111.317 110.210 1.107 RESID 81 (G): CA 45.430 45.430 45.661 -0.231 RESID 81 (G): H 7.562 7.562 7.750 -0.188 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.540 -0.136 ----- RESID 6 (S): -2.982 ----- ----- -1.702 -0.043 -0.145 RESID 7 (P): ----- ----- ----- -0.604 -1.068 ----- RESID 8 (N): -1.332 ----- ----- -1.562 -3.295 0.118 RESID 9 (W): -2.963 ----- ----- -1.420 0.968 -1.350 RESID 10 (D): -1.544 ----- ----- 1.290 -0.050 0.206 RESID 11 (A): 1.636 ----- ----- -0.392 -0.017 -1.176 RESID 12 (V): 3.120 ----- ----- 0.894 1.136 -0.467 RESID 13 (A): -0.532 ----- ----- -0.412 1.134 0.707 RESID 14 (Q): 5.474 ----- ----- 1.514 -0.888 0.061 RESID 15 (C): 1.249 ----- ----- 0.072 7.333 -0.645 RESID 16 (E): 1.156 ----- ----- 1.157 -0.862 0.605 RESID 17 (S): -3.941 ----- ----- -0.694 2.209 0.210 RESID 18 (G): 3.716 ----- ----- 0.669 ----- -0.267 RESID 19 (G): -1.126 ----- ----- 0.179 ----- -0.604 RESID 20 (N): -3.781 ----- ----- -1.845 -2.418 -1.414 RESID 21 (W): -0.330 ----- ----- -1.537 -1.692 -0.677 RESID 22 (A): 1.584 ----- ----- -2.328 0.827 -0.251 RESID 23 (A): -1.143 ----- ----- 2.108 1.115 -0.657 RESID 24 (N): 0.949 ----- ----- -0.537 0.410 0.010 RESID 25 (T): 4.450 ----- ----- 0.128 0.304 1.147 RESID 26 (G): -1.803 ----- ----- 0.688 ----- 0.175 RESID 27 (N): -1.430 ----- ----- -0.072 -0.736 -0.402 RESID 28 (G): 1.734 ----- ----- -0.625 ----- 0.818 RESID 29 (K): -1.662 ----- ----- -0.794 0.128 -0.159 RESID 30 (Y): -2.929 ----- ----- 0.834 2.286 0.281 RESID 31 (G): 1.972 ----- ----- -1.003 ----- 1.014 RESID 32 (G): 2.776 ----- ----- 0.649 ----- 0.801 RESID 33 (L): -3.282 ----- ----- -0.672 -0.941 0.391 RESID 34 (Q): -5.255 ----- ----- -1.652 -0.294 -0.843 RESID 35 (F): -3.983 ----- ----- 2.993 1.578 -0.307 RESID 36 (K): -6.257 ----- ----- -1.584 0.279 0.605 RESID 37 (P): ----- ----- ----- 0.989 0.312 ----- RESID 39 (T): 1.279 ----- ----- 0.293 1.200 -0.369 RESID 40 (W): -3.582 ----- ----- 0.418 0.754 -0.336 RESID 41 (A): -4.896 ----- ----- -0.934 1.025 -0.457 RESID 42 (A): -1.372 ----- ----- -1.293 -0.932 -0.206 RESID 43 (F): -2.318 ----- ----- 0.956 0.058 -0.688 RESID 44 (G): -3.465 ----- ----- 1.137 ----- -1.097 RESID 45 (G): 1.442 ----- ----- -1.132 ----- -0.199 RESID 46 (V): 2.941 ----- ----- -1.485 2.518 0.299 RESID 47 (G): 1.486 ----- ----- -0.062 ----- ----- RESID 48 (N): 0.337 ----- ----- 0.267 -6.187 -0.051 RESID 49 (P): ----- ----- ----- 0.261 0.255 ----- RESID 50 (A): -10.858 ----- ----- -0.958 0.136 0.696 RESID 51 (A): -1.750 ----- ----- -1.130 -0.290 -0.431 RESID 52 (A): -0.224 ----- ----- -1.543 1.858 -1.107 RESID 53 (S): -0.224 ----- ----- -0.748 1.190 0.412 RESID 54 (R): -1.164 ----- ----- 0.040 -0.055 0.214 RESID 55 (E): -2.609 ----- ----- 2.102 -0.161 -0.122 RESID 56 (Q): 1.814 ----- ----- -0.125 1.514 0.568 RESID 57 (Q): 0.797 ----- ----- 2.037 1.566 0.210 RESID 58 (I): 2.917 ----- ----- 1.785 1.371 0.472 RESID 59 (A): -1.194 ----- ----- -0.084 0.224 -0.102 RESID 60 (V): -2.101 ----- ----- 0.847 0.892 -0.375 RESID 61 (A): 2.158 ----- ----- 1.013 -1.736 -0.519 RESID 62 (N): -2.763 ----- ----- 0.234 -0.209 0.178 RESID 63 (R): 2.182 ----- ----- 1.087 0.210 -0.135 RESID 64 (V): 0.410 ----- ----- 0.071 0.616 -0.164 RESID 65 (L): 0.765 ----- ----- -1.356 2.496 0.539 RESID 66 (A): -2.907 ----- ----- 0.208 0.875 -0.408 RESID 67 (E): -5.072 ----- ----- -0.960 2.365 -0.650 RESID 68 (Q): -0.192 ----- ----- 0.537 -0.403 0.866 RESID 69 (G): 1.722 ----- ----- 1.358 ----- 0.320 RESID 70 (L): 2.427 ----- ----- -3.096 -0.028 -0.133 RESID 71 (D): 0.165 ----- ----- -0.051 0.994 -0.632 RESID 72 (A): -2.466 ----- ----- -0.155 -3.162 0.609 RESID 73 (W): -2.144 ----- ----- 1.494 -1.042 -0.370 RESID 74 (P): ----- ----- ----- 1.926 0.218 ----- RESID 75 (T): -1.860 ----- ----- -0.242 0.015 -0.346 RESID 76 (C): -0.659 ----- ----- -3.915 11.562 0.256 RESID 77 (G): -0.804 ----- ----- 3.487 ----- 0.820 RESID 78 (A): -3.319 ----- ----- 0.311 1.353 0.236 RESID 80 (S): 0.259 ----- ----- 0.919 -0.673 -0.040 RESID 81 (G): 1.107 ----- ----- -0.231 ----- -0.188 DATA CS_STAT_INFO N RMS: 2.829 ppm Count: 71 Average Difference: 0.704 +/- 2.760 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.299 ppm Count: 76 Average Difference: 0.017 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 2.259 ppm Count: 63 Average Difference: -0.444 +/- 2.233 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 70 Average Difference: 0.067 +/- 0.569 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 110.571 -0.366 RESID 4 (G): CA 44.519 44.519 44.242 0.277 RESID 4 (G): H 8.067 8.067 8.057 0.010 RESID 5 (P): CA 63.030 63.030 62.373 0.657 RESID 5 (P): CB 32.458 32.458 32.632 -0.174 RESID 6 (S): N 116.630 116.630 117.707 -1.077 RESID 6 (S): CA 56.015 56.015 57.561 -1.546 RESID 6 (S): CB 63.363 63.363 63.403 -0.040 RESID 6 (S): H 8.304 8.304 8.382 -0.078 RESID 7 (P): CA 62.430 62.430 62.795 -0.365 RESID 7 (P): CB 30.960 30.960 32.036 -1.076 RESID 8 (N): N 120.122 120.122 122.231 -2.109 RESID 8 (N): CA 50.800 50.800 51.937 -1.137 RESID 8 (N): CB 36.222 36.222 38.496 -2.274 RESID 8 (N): H 8.667 8.667 8.648 0.019 RESID 9 (W): N 123.684 123.684 125.836 -2.152 RESID 9 (W): CA 59.215 59.215 60.852 -1.637 RESID 9 (W): CB 30.780 30.780 29.666 1.114 RESID 9 (W): H 7.691 7.691 8.616 -0.925 RESID 10 (D): N 118.132 118.132 119.722 -1.590 RESID 10 (D): CA 58.622 58.622 57.872 0.750 RESID 10 (D): CB 40.844 40.844 40.572 0.272 RESID 10 (D): H 8.320 8.320 8.677 -0.357 RESID 11 (A): N 124.299 124.299 121.978 2.321 RESID 11 (A): CA 54.593 54.593 54.643 -0.050 RESID 11 (A): CB 18.681 18.681 18.460 0.221 RESID 11 (A): H 7.395 7.395 8.223 -0.828 RESID 12 (V): N 120.997 120.997 118.507 2.490 RESID 12 (V): CA 66.682 66.682 66.023 0.659 RESID 12 (V): CB 31.481 31.481 30.084 1.397 RESID 12 (V): H 7.464 7.464 8.339 -0.875 RESID 13 (A): N 121.205 121.205 121.598 -0.393 RESID 13 (A): CA 54.711 54.711 55.209 -0.498 RESID 13 (A): CB 18.918 18.918 17.738 1.180 RESID 13 (A): H 8.523 8.523 7.838 0.685 RESID 14 (Q): N 120.926 120.926 115.956 4.970 RESID 14 (Q): CA 58.978 58.978 57.728 1.250 RESID 14 (Q): CB 27.689 27.689 28.812 -1.123 RESID 14 (Q): H 8.046 8.046 8.012 0.034 RESID 15 (C): N 118.916 118.916 117.566 1.350 RESID 15 (C): CA 59.334 59.334 59.394 -0.060 RESID 15 (C): CB 35.748 35.748 29.057 6.691 RESID 15 (C): H 7.108 7.108 7.592 -0.484 RESID 16 (E): N 120.227 120.227 119.626 0.601 RESID 16 (E): CA 58.978 58.978 57.855 1.123 RESID 16 (E): CB 30.051 30.051 30.396 -0.345 RESID 16 (E): H 8.776 8.776 8.621 0.155 RESID 17 (S): N 109.577 109.577 111.908 -2.331 RESID 17 (S): CA 57.771 57.771 58.517 -0.746 RESID 17 (S): CB 66.563 66.563 65.764 0.798 RESID 17 (S): H 8.467 8.467 8.344 0.123 RESID 18 (G): N 113.669 113.669 110.785 2.884 RESID 18 (G): CA 46.652 46.652 44.836 1.817 RESID 18 (G): H 7.598 7.598 7.901 -0.303 RESID 19 (G): N 106.884 106.884 107.214 -0.330 RESID 19 (G): CA 45.467 45.467 44.772 0.695 RESID 19 (G): H 7.476 7.476 7.625 -0.149 RESID 20 (N): N 116.428 116.428 118.906 -2.478 RESID 20 (N): CA 50.445 50.445 52.363 -1.918 RESID 20 (N): CB 38.510 38.510 40.653 -2.143 RESID 20 (N): H 6.580 6.580 7.690 -1.110 RESID 21 (W): N 124.313 124.313 125.149 -0.836 RESID 21 (W): CA 60.400 60.400 59.697 0.703 RESID 21 (W): CB 27.689 27.689 29.407 -1.718 RESID 21 (W): H 8.262 8.262 8.834 -0.572 RESID 22 (A): N 120.192 120.192 121.372 -1.180 RESID 22 (A): CA 50.208 50.208 53.694 -3.486 RESID 22 (A): CB 19.037 19.037 17.745 1.292 RESID 22 (A): H 7.668 7.668 8.100 -0.432 RESID 23 (A): N 121.314 121.314 119.820 1.494 RESID 23 (A): CA 54.711 54.711 52.011 2.700 RESID 23 (A): CB 18.701 18.701 17.519 1.182 RESID 23 (A): H 6.929 6.929 7.918 -0.989 RESID 24 (N): N 119.494 119.494 119.640 -0.146 RESID 24 (N): CA 52.459 52.459 53.366 -0.907 RESID 24 (N): CB 37.170 37.170 37.677 -0.507 RESID 24 (N): H 8.678 8.678 8.708 -0.030 RESID 25 (T): N 113.697 113.697 112.601 1.096 RESID 25 (T): CA 61.941 61.941 61.822 0.119 RESID 25 (T): CB 69.171 69.171 69.321 -0.150 RESID 25 (T): H 9.174 9.174 8.062 1.113 RESID 26 (G): N 110.554 110.554 111.906 -1.352 RESID 26 (G): CA 45.822 45.822 45.276 0.546 RESID 26 (G): H 8.381 8.381 7.955 0.426 RESID 27 (N): N 118.272 118.272 119.096 -0.824 RESID 27 (N): CA 51.985 51.985 51.756 0.229 RESID 27 (N): CB 37.436 37.436 38.548 -1.112 RESID 27 (N): H 7.718 7.718 8.406 -0.688 RESID 28 (G): N 108.669 108.669 105.808 2.861 RESID 28 (G): CA 45.348 45.348 45.725 -0.377 RESID 28 (G): H 8.287 8.287 8.129 0.158 RESID 29 (K): N 116.881 116.881 118.483 -1.602 RESID 29 (K): CA 54.119 54.119 55.166 -1.046 RESID 29 (K): CB 35.184 35.184 35.937 -0.753 RESID 29 (K): H 7.256 7.256 7.304 -0.048 RESID 30 (Y): N 115.548 115.548 118.451 -2.903 RESID 30 (Y): CA 58.148 58.148 57.512 0.636 RESID 30 (Y): CB 44.163 44.163 41.760 2.403 RESID 30 (Y): H 8.421 8.421 8.533 -0.112 RESID 31 (G): N 110.774 110.774 111.062 -0.288 RESID 31 (G): CA 44.767 44.767 45.786 -1.019 RESID 31 (G): H 9.969 9.969 8.764 1.205 RESID 32 (G): N 109.262 109.262 106.894 2.368 RESID 32 (G): CA 46.193 46.193 45.211 0.982 RESID 32 (G): H 9.008 9.008 8.020 0.988 RESID 33 (L): N 115.269 115.269 120.896 -5.627 RESID 33 (L): CA 52.815 52.815 53.012 -0.197 RESID 33 (L): CB 41.556 41.556 42.287 -0.731 RESID 33 (L): H 7.843 7.843 7.529 0.314 RESID 34 (Q): N 112.176 112.176 116.737 -4.561 RESID 34 (Q): CA 55.304 55.304 57.260 -1.956 RESID 34 (Q): CB 27.333 27.333 26.513 0.820 RESID 34 (Q): H 7.321 7.321 7.806 -0.485 RESID 35 (F): N 116.246 116.246 121.405 -5.159 RESID 35 (F): CA 59.334 59.334 56.854 2.480 RESID 35 (F): CB 41.793 41.793 39.690 2.103 RESID 35 (F): H 7.708 7.708 8.231 -0.523 RESID 36 (K): N 122.039 122.039 128.452 -6.413 RESID 36 (K): CA 54.711 54.711 56.177 -1.466 RESID 36 (K): CB 32.193 32.193 31.957 0.236 RESID 36 (K): H 9.110 9.110 8.318 0.792 RESID 37 (P): CA 66.626 66.626 65.489 1.137 RESID 37 (P): CB 32.234 32.234 31.977 0.257 RESID 39 (T): N 115.976 115.976 114.401 1.575 RESID 39 (T): CA 65.971 65.971 65.636 0.335 RESID 39 (T): CB 69.550 69.550 68.418 1.132 RESID 39 (T): H 7.046 7.046 7.505 -0.459 RESID 40 (W): N 120.053 120.053 123.597 -3.544 RESID 40 (W): CA 60.163 60.163 59.679 0.484 RESID 40 (W): CB 30.317 30.317 29.548 0.769 RESID 40 (W): H 7.810 7.810 8.039 -0.229 RESID 41 (A): N 117.049 117.049 122.022 -4.973 RESID 41 (A): CA 54.119 54.119 55.023 -0.904 RESID 41 (A): CB 18.800 18.800 17.757 1.043 RESID 41 (A): H 8.117 8.117 8.515 -0.398 RESID 42 (A): N 120.416 120.416 121.936 -1.520 RESID 42 (A): CA 53.408 53.408 54.704 -1.296 RESID 42 (A): CB 18.020 18.020 18.931 -0.911 RESID 42 (A): H 7.678 7.678 7.999 -0.321 RESID 43 (F): N 113.805 113.805 116.018 -2.213 RESID 43 (F): CA 57.911 57.911 57.049 0.862 RESID 43 (F): CB 38.711 38.711 38.625 0.086 RESID 43 (F): H 7.044 7.044 7.717 -0.673 RESID 44 (G): N 104.034 104.034 107.461 -3.427 RESID 44 (G): CA 45.963 45.963 44.825 1.139 RESID 44 (G): H 7.099 7.099 8.184 -1.085 RESID 45 (G): N 110.240 110.240 108.408 1.832 RESID 45 (G): CA 44.622 44.622 45.744 -1.122 RESID 45 (G): H 8.015 8.015 8.119 -0.104 RESID 46 (V): N 122.532 122.532 120.648 1.884 RESID 46 (V): CA 60.910 60.910 62.768 -1.858 RESID 46 (V): CB 34.444 34.444 32.121 2.323 RESID 46 (V): H 7.854 7.854 7.796 0.058 RESID 47 (G): N 114.605 114.605 113.295 1.310 RESID 47 (G): CA 45.230 45.230 45.387 -0.157 RESID 48 (N): N 121.458 121.458 121.111 0.347 RESID 48 (N): CA 57.494 57.494 57.694 -0.200 RESID 48 (N): CB 31.011 31.011 37.282 -6.271 RESID 48 (N): H 8.500 8.500 8.614 -0.114 RESID 49 (P): CA 64.978 64.978 64.482 0.496 RESID 49 (P): CB 30.885 30.885 30.620 0.265 RESID 50 (A): N 110.593 110.593 121.341 -10.748 RESID 50 (A): CA 53.171 53.171 54.056 -0.885 RESID 50 (A): CB 18.404 18.404 18.389 0.015 RESID 50 (A): H 7.787 7.787 7.307 0.480 RESID 51 (A): N 118.962 118.962 120.996 -2.034 RESID 51 (A): CA 51.037 51.037 52.054 -1.017 RESID 51 (A): CB 19.507 19.507 19.758 -0.251 RESID 51 (A): H 7.436 7.436 7.842 -0.406 RESID 52 (A): N 122.852 122.852 122.645 0.207 RESID 52 (A): CA 50.682 50.682 52.216 -1.534 RESID 52 (A): CB 20.654 20.654 19.026 1.628 RESID 52 (A): H 7.080 7.080 7.944 -0.864 RESID 53 (S): N 119.459 119.459 120.579 -1.120 RESID 53 (S): CA 57.437 57.437 57.272 0.165 RESID 53 (S): CB 64.914 64.914 64.082 0.832 RESID 53 (S): H 8.916 8.916 8.314 0.602 RESID 54 (R): N 122.357 122.357 123.641 -1.284 RESID 54 (R): CA 59.334 59.334 59.618 -0.284 RESID 54 (R): CB 29.111 29.111 29.053 0.058 RESID 54 (R): H 8.791 8.791 8.597 0.194 RESID 55 (E): N 114.989 114.989 118.151 -3.162 RESID 55 (E): CA 61.348 61.348 59.008 2.341 RESID 55 (E): CB 28.756 28.756 29.145 -0.389 RESID 55 (E): H 8.214 8.214 8.309 -0.095 RESID 56 (Q): N 121.065 121.065 119.360 1.705 RESID 56 (Q): CA 58.504 58.504 58.695 -0.191 RESID 56 (Q): CB 29.704 29.704 28.430 1.274 RESID 56 (Q): H 7.975 7.975 7.315 0.660 RESID 57 (Q): N 120.192 120.192 119.623 0.569 RESID 57 (Q): CA 60.400 60.400 58.513 1.887 RESID 57 (Q): CB 30.178 30.178 28.666 1.512 RESID 57 (Q): H 8.492 8.492 8.376 0.116 RESID 58 (I): N 120.157 120.157 116.713 3.444 RESID 58 (I): CA 65.952 65.952 64.124 1.828 RESID 58 (I): CB 37.747 37.747 36.348 1.399 RESID 58 (I): H 8.347 8.347 7.712 0.635 RESID 59 (A): N 121.345 121.345 122.487 -1.142 RESID 59 (A): CA 55.304 55.304 55.423 -0.119 RESID 59 (A): CB 17.970 17.970 17.878 0.092 RESID 59 (A): H 7.657 7.657 7.825 -0.168 RESID 60 (V): N 117.152 117.152 119.096 -1.944 RESID 60 (V): CA 66.208 66.208 65.444 0.764 RESID 60 (V): CB 31.481 31.481 30.597 0.884 RESID 60 (V): H 7.144 7.144 7.638 -0.494 RESID 61 (A): N 123.936 123.936 121.777 2.159 RESID 61 (A): CA 56.371 56.371 55.322 1.050 RESID 61 (A): CB 16.482 16.482 18.130 -1.648 RESID 61 (A): H 8.225 8.225 8.657 -0.432 RESID 62 (N): N 114.116 114.116 117.300 -3.184 RESID 62 (N): CA 56.845 56.845 56.504 0.341 RESID 62 (N): CB 38.356 38.356 38.429 -0.073 RESID 62 (N): H 8.500 8.500 8.396 0.104 RESID 63 (R): N 122.173 122.173 119.684 2.489 RESID 63 (R): CA 59.926 59.926 58.989 0.937 RESID 63 (R): CB 30.889 30.889 30.626 0.263 RESID 63 (R): H 7.474 7.474 7.674 -0.200 RESID 64 (V): N 121.659 121.659 120.953 0.706 RESID 64 (V): CA 65.852 65.852 65.639 0.213 RESID 64 (V): CB 31.718 31.718 31.220 0.498 RESID 64 (V): H 8.107 8.107 8.248 -0.141 RESID 65 (L): N 120.681 120.681 120.192 0.489 RESID 65 (L): CA 57.556 57.556 58.913 -1.357 RESID 65 (L): CB 43.333 43.333 40.861 2.471 RESID 65 (L): H 8.948 8.948 8.315 0.633 RESID 66 (A): N 118.509 118.509 121.562 -3.053 RESID 66 (A): CA 54.830 54.830 54.828 0.002 RESID 66 (A): CB 19.155 19.155 18.150 1.005 RESID 66 (A): H 7.390 7.390 7.778 -0.388 RESID 67 (E): N 114.309 114.309 119.200 -4.891 RESID 67 (E): CA 57.700 57.700 58.339 -0.639 RESID 67 (E): CB 32.531 32.531 30.062 2.469 RESID 67 (E): H 7.369 7.369 7.940 -0.571 RESID 68 (Q): N 116.281 116.281 117.242 -0.961 RESID 68 (Q): CA 55.778 55.778 55.984 -0.206 RESID 68 (Q): CB 30.889 30.889 30.792 0.097 RESID 68 (Q): H 8.914 8.914 7.946 0.968 RESID 69 (G): N 109.577 109.577 106.892 2.685 RESID 69 (G): CA 45.941 45.941 44.457 1.484 RESID 69 (G): H 8.134 8.134 7.955 0.179 RESID 70 (L): N 121.331 121.331 118.950 2.381 RESID 70 (L): CA 54.522 54.522 57.391 -2.869 RESID 70 (L): CB 41.954 41.954 41.960 -0.006 RESID 70 (L): H 8.519 8.519 8.584 -0.065 RESID 71 (D): N 120.681 120.681 118.917 1.764 RESID 71 (D): CA 57.082 57.082 55.639 1.443 RESID 71 (D): CB 40.844 40.844 39.776 1.068 RESID 71 (D): H 7.718 7.718 8.544 -0.826 RESID 72 (A): N 119.110 119.110 121.151 -2.041 RESID 72 (A): CA 53.289 53.289 53.367 -0.078 RESID 72 (A): CB 15.885 15.885 18.438 -2.553 RESID 72 (A): H 8.009 8.009 7.630 0.379 RESID 73 (W): N 117.503 117.503 118.391 -0.888 RESID 73 (W): CA 56.963 56.963 54.414 2.549 RESID 73 (W): CB 28.163 28.163 28.982 -0.819 RESID 73 (W): H 7.791 7.791 7.432 0.359 RESID 74 (P): CA 65.586 65.586 65.179 0.407 RESID 74 (P): CB 32.234 32.234 31.435 0.799 RESID 75 (T): N 111.008 111.008 108.402 2.606 RESID 75 (T): CA 63.482 63.482 63.503 -0.021 RESID 75 (T): CB 68.815 68.815 68.633 0.182 RESID 75 (T): H 8.197 8.197 8.419 -0.222 RESID 76 (C): N 119.131 119.131 118.489 0.642 RESID 76 (C): CA 54.853 54.853 60.016 -5.163 RESID 76 (C): CB 39.280 39.280 30.345 8.935 RESID 76 (C): H 8.144 8.144 7.987 0.157 RESID 77 (G): N 110.834 110.834 109.015 1.819 RESID 77 (G): CA 48.430 48.430 45.000 3.430 RESID 77 (G): H 8.774 8.774 7.834 0.940 RESID 78 (A): N 123.300 123.300 126.203 -2.903 RESID 78 (A): CA 53.882 53.882 54.307 -0.425 RESID 78 (A): CB 18.563 18.563 17.769 0.794 RESID 78 (A): H 8.142 8.142 8.121 0.021 RESID 80 (S): N 111.423 111.423 113.570 -2.147 RESID 80 (S): CA 59.723 59.723 58.107 1.616 RESID 80 (S): CB 63.648 63.648 63.725 -0.077 RESID 80 (S): H 7.742 7.742 7.731 0.011 RESID 81 (G): N 111.317 111.317 111.256 0.061 RESID 81 (G): CA 45.430 45.430 45.779 -0.349 RESID 81 (G): H 7.562 7.562 7.584 -0.022 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.657 -0.174 ----- RESID 6 (S): -1.077 ----- ----- -1.546 -0.040 -0.078 RESID 7 (P): ----- ----- ----- -0.365 -1.076 ----- RESID 8 (N): -2.109 ----- ----- -1.137 -2.274 0.019 RESID 9 (W): -2.152 ----- ----- -1.637 1.114 -0.925 RESID 10 (D): -1.590 ----- ----- 0.750 0.272 -0.357 RESID 11 (A): 2.321 ----- ----- -0.050 0.221 -0.828 RESID 12 (V): 2.490 ----- ----- 0.659 1.397 -0.875 RESID 13 (A): -0.393 ----- ----- -0.498 1.180 0.685 RESID 14 (Q): 4.970 ----- ----- 1.250 -1.123 0.034 RESID 15 (C): 1.350 ----- ----- -0.060 6.691 -0.484 RESID 16 (E): 0.601 ----- ----- 1.123 -0.345 0.155 RESID 17 (S): -2.331 ----- ----- -0.746 0.798 0.123 RESID 18 (G): 2.884 ----- ----- 1.817 ----- -0.303 RESID 19 (G): -0.330 ----- ----- 0.695 ----- -0.149 RESID 20 (N): -2.478 ----- ----- -1.918 -2.143 -1.110 RESID 21 (W): -0.836 ----- ----- 0.703 -1.718 -0.572 RESID 22 (A): -1.180 ----- ----- -3.486 1.292 -0.432 RESID 23 (A): 1.494 ----- ----- 2.700 1.182 -0.989 RESID 24 (N): -0.146 ----- ----- -0.907 -0.507 -0.030 RESID 25 (T): 1.096 ----- ----- 0.119 -0.150 1.113 RESID 26 (G): -1.352 ----- ----- 0.546 ----- 0.426 RESID 27 (N): -0.824 ----- ----- 0.229 -1.112 -0.688 RESID 28 (G): 2.861 ----- ----- -0.377 ----- 0.158 RESID 29 (K): -1.602 ----- ----- -1.046 -0.753 -0.048 RESID 30 (Y): -2.903 ----- ----- 0.636 2.403 -0.112 RESID 31 (G): -0.288 ----- ----- -1.019 ----- 1.205 RESID 32 (G): 2.368 ----- ----- 0.982 ----- 0.988 RESID 33 (L): -5.627 ----- ----- -0.197 -0.731 0.314 RESID 34 (Q): -4.561 ----- ----- -1.956 0.820 -0.485 RESID 35 (F): -5.159 ----- ----- 2.480 2.103 -0.523 RESID 36 (K): -6.413 ----- ----- -1.466 0.236 0.792 RESID 37 (P): ----- ----- ----- 1.137 0.257 ----- RESID 39 (T): 1.575 ----- ----- 0.335 1.132 -0.459 RESID 40 (W): -3.544 ----- ----- 0.484 0.769 -0.229 RESID 41 (A): -4.973 ----- ----- -0.904 1.043 -0.398 RESID 42 (A): -1.520 ----- ----- -1.296 -0.911 -0.321 RESID 43 (F): -2.213 ----- ----- 0.862 0.086 -0.673 RESID 44 (G): -3.427 ----- ----- 1.139 ----- -1.085 RESID 45 (G): 1.832 ----- ----- -1.122 ----- -0.104 RESID 46 (V): 1.884 ----- ----- -1.858 2.323 0.058 RESID 47 (G): 1.310 ----- ----- -0.157 ----- ----- RESID 48 (N): 0.347 ----- ----- -0.200 -6.271 -0.114 RESID 49 (P): ----- ----- ----- 0.496 0.265 ----- RESID 50 (A): -10.748 ----- ----- -0.885 0.015 0.480 RESID 51 (A): -2.034 ----- ----- -1.017 -0.251 -0.406 RESID 52 (A): 0.207 ----- ----- -1.534 1.628 -0.864 RESID 53 (S): -1.120 ----- ----- 0.165 0.832 0.602 RESID 54 (R): -1.284 ----- ----- -0.284 0.058 0.194 RESID 55 (E): -3.162 ----- ----- 2.341 -0.389 -0.095 RESID 56 (Q): 1.705 ----- ----- -0.191 1.274 0.660 RESID 57 (Q): 0.569 ----- ----- 1.887 1.512 0.116 RESID 58 (I): 3.444 ----- ----- 1.828 1.399 0.635 RESID 59 (A): -1.142 ----- ----- -0.119 0.092 -0.168 RESID 60 (V): -1.944 ----- ----- 0.764 0.884 -0.494 RESID 61 (A): 2.159 ----- ----- 1.050 -1.648 -0.432 RESID 62 (N): -3.184 ----- ----- 0.341 -0.073 0.104 RESID 63 (R): 2.489 ----- ----- 0.937 0.263 -0.200 RESID 64 (V): 0.706 ----- ----- 0.213 0.498 -0.141 RESID 65 (L): 0.489 ----- ----- -1.357 2.471 0.633 RESID 66 (A): -3.053 ----- ----- 0.002 1.005 -0.388 RESID 67 (E): -4.891 ----- ----- -0.639 2.469 -0.571 RESID 68 (Q): -0.961 ----- ----- -0.206 0.097 0.968 RESID 69 (G): 2.685 ----- ----- 1.484 ----- 0.179 RESID 70 (L): 2.381 ----- ----- -2.869 -0.006 -0.065 RESID 71 (D): 1.764 ----- ----- 1.443 1.068 -0.826 RESID 72 (A): -2.041 ----- ----- -0.078 -2.553 0.379 RESID 73 (W): -0.888 ----- ----- 2.549 -0.819 0.359 RESID 74 (P): ----- ----- ----- 0.407 0.799 ----- RESID 75 (T): 2.606 ----- ----- -0.021 0.182 -0.222 RESID 76 (C): 0.642 ----- ----- -5.163 8.935 0.157 RESID 77 (G): 1.819 ----- ----- 3.430 ----- 0.940 RESID 78 (A): -2.903 ----- ----- -0.425 0.794 0.021 RESID 80 (S): -2.147 ----- ----- 1.616 -0.077 0.011 RESID 81 (G): 0.061 ----- ----- -0.349 ----- -0.022 DATA CS_STAT_INFO N RMS: 2.771 ppm Count: 71 Average Difference: 0.673 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.402 ppm Count: 76 Average Difference: -0.019 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 1.979 ppm Count: 63 Average Difference: -0.424 +/- 1.948 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 70 Average Difference: 0.068 +/- 0.541 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 111.681 -1.476 RESID 4 (G): CA 44.519 44.519 44.748 -0.229 RESID 4 (G): H 8.067 8.067 8.341 -0.274 RESID 5 (P): CA 63.030 63.030 63.029 0.001 RESID 5 (P): CB 32.458 32.458 33.228 -0.770 RESID 6 (S): N 116.630 116.630 117.182 -0.552 RESID 6 (S): CA 56.015 56.015 56.236 -0.221 RESID 6 (S): CB 63.363 63.363 63.556 -0.193 RESID 6 (S): H 8.304 8.304 8.504 -0.200 RESID 7 (P): CA 62.430 62.430 62.945 -0.515 RESID 7 (P): CB 30.960 30.960 32.571 -1.611 RESID 8 (N): N 120.122 120.122 119.308 0.814 RESID 8 (N): CA 50.800 50.800 51.459 -0.659 RESID 8 (N): CB 36.222 36.222 41.029 -4.806 RESID 8 (N): H 8.667 8.667 8.011 0.656 RESID 9 (W): N 123.684 123.684 122.809 0.875 RESID 9 (W): CA 59.215 59.215 61.610 -2.395 RESID 9 (W): CB 30.780 30.780 29.809 0.971 RESID 9 (W): H 7.691 7.691 8.852 -1.161 RESID 10 (D): N 118.132 118.132 118.301 -0.169 RESID 10 (D): CA 58.622 58.622 57.700 0.922 RESID 10 (D): CB 40.844 40.844 40.721 0.123 RESID 10 (D): H 8.320 8.320 8.558 -0.238 RESID 11 (A): N 124.299 124.299 121.012 3.287 RESID 11 (A): CA 54.593 54.593 54.977 -0.384 RESID 11 (A): CB 18.681 18.681 18.534 0.147 RESID 11 (A): H 7.395 7.395 8.161 -0.766 RESID 12 (V): N 120.997 120.997 118.868 2.129 RESID 12 (V): CA 66.682 66.682 65.711 0.971 RESID 12 (V): CB 31.481 31.481 30.214 1.267 RESID 12 (V): H 7.464 7.464 7.343 0.121 RESID 13 (A): N 121.205 121.205 120.923 0.282 RESID 13 (A): CA 54.711 54.711 55.042 -0.331 RESID 13 (A): CB 18.918 18.918 17.754 1.164 RESID 13 (A): H 8.523 8.523 7.608 0.915 RESID 14 (Q): N 120.926 120.926 115.428 5.498 RESID 14 (Q): CA 58.978 58.978 57.566 1.412 RESID 14 (Q): CB 27.689 27.689 28.609 -0.920 RESID 14 (Q): H 8.046 8.046 8.235 -0.189 RESID 15 (C): N 118.916 118.916 117.248 1.668 RESID 15 (C): CA 59.334 59.334 59.878 -0.544 RESID 15 (C): CB 35.748 35.748 29.209 6.539 RESID 15 (C): H 7.108 7.108 7.845 -0.737 RESID 16 (E): N 120.227 120.227 120.245 -0.018 RESID 16 (E): CA 58.978 58.978 58.801 0.177 RESID 16 (E): CB 30.051 30.051 30.650 -0.599 RESID 16 (E): H 8.776 8.776 8.256 0.520 RESID 17 (S): N 109.577 109.577 113.976 -4.399 RESID 17 (S): CA 57.771 57.771 58.976 -1.205 RESID 17 (S): CB 66.563 66.563 64.111 2.453 RESID 17 (S): H 8.467 8.467 8.250 0.217 RESID 18 (G): N 113.669 113.669 108.929 4.740 RESID 18 (G): CA 46.652 46.652 45.880 0.772 RESID 18 (G): H 7.598 7.598 7.971 -0.373 RESID 19 (G): N 106.884 106.884 107.982 -1.098 RESID 19 (G): CA 45.467 45.467 45.142 0.325 RESID 19 (G): H 7.476 7.476 7.544 -0.068 RESID 20 (N): N 116.428 116.428 119.879 -3.451 RESID 20 (N): CA 50.445 50.445 52.342 -1.897 RESID 20 (N): CB 38.510 38.510 41.049 -2.539 RESID 20 (N): H 6.580 6.580 7.882 -1.302 RESID 21 (W): N 124.313 124.313 124.844 -0.531 RESID 21 (W): CA 60.400 60.400 62.124 -1.724 RESID 21 (W): CB 27.689 27.689 29.355 -1.666 RESID 21 (W): H 8.262 8.262 9.060 -0.798 RESID 22 (A): N 120.192 120.192 120.982 -0.790 RESID 22 (A): CA 50.208 50.208 53.295 -3.087 RESID 22 (A): CB 19.037 19.037 17.859 1.178 RESID 22 (A): H 7.668 7.668 8.187 -0.519 RESID 23 (A): N 121.314 121.314 120.656 0.658 RESID 23 (A): CA 54.711 54.711 52.075 2.636 RESID 23 (A): CB 18.701 18.701 17.854 0.847 RESID 23 (A): H 6.929 6.929 7.948 -1.019 RESID 24 (N): N 119.494 119.494 120.384 -0.890 RESID 24 (N): CA 52.459 52.459 52.958 -0.499 RESID 24 (N): CB 37.170 37.170 37.331 -0.161 RESID 24 (N): H 8.678 8.678 8.640 0.038 RESID 25 (T): N 113.697 113.697 112.768 0.929 RESID 25 (T): CA 61.941 61.941 61.996 -0.055 RESID 25 (T): CB 69.171 69.171 69.498 -0.327 RESID 25 (T): H 9.174 9.174 8.254 0.920 RESID 26 (G): N 110.554 110.554 112.137 -1.583 RESID 26 (G): CA 45.822 45.822 45.369 0.453 RESID 26 (G): H 8.381 8.381 8.152 0.229 RESID 27 (N): N 118.272 118.272 118.730 -0.458 RESID 27 (N): CA 51.985 51.985 51.652 0.333 RESID 27 (N): CB 37.436 37.436 38.293 -0.857 RESID 27 (N): H 7.718 7.718 8.548 -0.830 RESID 28 (G): N 108.669 108.669 107.598 1.071 RESID 28 (G): CA 45.348 45.348 45.764 -0.416 RESID 28 (G): H 8.287 8.287 7.527 0.760 RESID 29 (K): N 116.881 116.881 119.031 -2.150 RESID 29 (K): CA 54.119 54.119 54.745 -0.626 RESID 29 (K): CB 35.184 35.184 35.530 -0.346 RESID 29 (K): H 7.256 7.256 7.547 -0.291 RESID 30 (Y): N 115.548 115.548 119.038 -3.490 RESID 30 (Y): CA 58.148 58.148 57.075 1.073 RESID 30 (Y): CB 44.163 44.163 41.306 2.857 RESID 30 (Y): H 8.421 8.421 8.526 -0.105 RESID 31 (G): N 110.774 110.774 112.776 -2.002 RESID 31 (G): CA 44.767 44.767 45.796 -1.029 RESID 31 (G): H 9.969 9.969 9.209 0.760 RESID 32 (G): N 109.262 109.262 106.554 2.708 RESID 32 (G): CA 46.193 46.193 45.454 0.739 RESID 32 (G): H 9.008 9.008 8.199 0.809 RESID 33 (L): N 115.269 115.269 120.250 -4.981 RESID 33 (L): CA 52.815 52.815 53.831 -1.016 RESID 33 (L): CB 41.556 41.556 41.744 -0.188 RESID 33 (L): H 7.843 7.843 7.950 -0.107 RESID 34 (Q): N 112.176 112.176 118.183 -6.007 RESID 34 (Q): CA 55.304 55.304 56.908 -1.605 RESID 34 (Q): CB 27.333 27.333 27.497 -0.164 RESID 34 (Q): H 7.321 7.321 8.195 -0.874 RESID 35 (F): N 116.246 116.246 119.766 -3.520 RESID 35 (F): CA 59.334 59.334 57.615 1.719 RESID 35 (F): CB 41.793 41.793 39.758 2.035 RESID 35 (F): H 7.708 7.708 7.778 -0.070 RESID 36 (K): N 122.039 122.039 128.124 -6.085 RESID 36 (K): CA 54.711 54.711 56.389 -1.678 RESID 36 (K): CB 32.193 32.193 32.398 -0.205 RESID 36 (K): H 9.110 9.110 8.216 0.894 RESID 37 (P): CA 66.626 66.626 65.832 0.794 RESID 37 (P): CB 32.234 32.234 31.922 0.312 RESID 39 (T): N 115.976 115.976 114.595 1.381 RESID 39 (T): CA 65.971 65.971 65.675 0.296 RESID 39 (T): CB 69.550 69.550 68.511 1.039 RESID 39 (T): H 7.046 7.046 7.403 -0.357 RESID 40 (W): N 120.053 120.053 123.813 -3.760 RESID 40 (W): CA 60.163 60.163 59.826 0.337 RESID 40 (W): CB 30.317 30.317 29.620 0.697 RESID 40 (W): H 7.810 7.810 8.658 -0.848 RESID 41 (A): N 117.049 117.049 122.135 -5.086 RESID 41 (A): CA 54.119 54.119 55.074 -0.955 RESID 41 (A): CB 18.800 18.800 17.797 1.003 RESID 41 (A): H 8.117 8.117 8.695 -0.578 RESID 42 (A): N 120.416 120.416 121.965 -1.549 RESID 42 (A): CA 53.408 53.408 54.733 -1.325 RESID 42 (A): CB 18.020 18.020 18.941 -0.921 RESID 42 (A): H 7.678 7.678 8.015 -0.337 RESID 43 (F): N 113.805 113.805 116.155 -2.350 RESID 43 (F): CA 57.911 57.911 57.114 0.797 RESID 43 (F): CB 38.711 38.711 38.769 -0.058 RESID 43 (F): H 7.044 7.044 7.693 -0.649 RESID 44 (G): N 104.034 104.034 107.384 -3.350 RESID 44 (G): CA 45.963 45.963 44.806 1.157 RESID 44 (G): H 7.099 7.099 8.187 -1.088 RESID 45 (G): N 110.240 110.240 108.377 1.863 RESID 45 (G): CA 44.622 44.622 45.799 -1.177 RESID 45 (G): H 8.015 8.015 8.144 -0.129 RESID 46 (V): N 122.532 122.532 121.295 1.237 RESID 46 (V): CA 60.910 60.910 62.888 -1.978 RESID 46 (V): CB 34.444 34.444 32.099 2.345 RESID 46 (V): H 7.854 7.854 7.815 0.039 RESID 47 (G): N 114.605 114.605 113.573 1.032 RESID 47 (G): CA 45.230 45.230 45.653 -0.423 RESID 48 (N): N 121.458 121.458 121.318 0.140 RESID 48 (N): CA 57.494 57.494 57.450 0.043 RESID 48 (N): CB 31.011 31.011 37.179 -6.168 RESID 48 (N): H 8.500 8.500 8.588 -0.088 RESID 49 (P): CA 64.978 64.978 64.841 0.136 RESID 49 (P): CB 30.885 30.885 30.584 0.301 RESID 50 (A): N 110.593 110.593 120.911 -10.318 RESID 50 (A): CA 53.171 53.171 53.951 -0.780 RESID 50 (A): CB 18.404 18.404 18.645 -0.241 RESID 50 (A): H 7.787 7.787 7.278 0.509 RESID 51 (A): N 118.962 118.962 120.799 -1.837 RESID 51 (A): CA 51.037 51.037 52.263 -1.226 RESID 51 (A): CB 19.507 19.507 19.690 -0.183 RESID 51 (A): H 7.436 7.436 8.099 -0.663 RESID 52 (A): N 122.852 122.852 122.810 0.042 RESID 52 (A): CA 50.682 50.682 52.044 -1.363 RESID 52 (A): CB 20.654 20.654 19.087 1.567 RESID 52 (A): H 7.080 7.080 8.174 -1.094 RESID 53 (S): N 119.459 119.459 119.159 0.300 RESID 53 (S): CA 57.437 57.437 57.823 -0.386 RESID 53 (S): CB 64.914 64.914 63.783 1.131 RESID 53 (S): H 8.916 8.916 8.526 0.390 RESID 54 (R): N 122.357 122.357 123.548 -1.191 RESID 54 (R): CA 59.334 59.334 59.582 -0.248 RESID 54 (R): CB 29.111 29.111 29.339 -0.228 RESID 54 (R): H 8.791 8.791 8.671 0.120 RESID 55 (E): N 114.989 114.989 117.832 -2.843 RESID 55 (E): CA 61.348 61.348 59.437 1.911 RESID 55 (E): CB 28.756 28.756 28.933 -0.177 RESID 55 (E): H 8.214 8.214 8.439 -0.225 RESID 56 (Q): N 121.065 121.065 119.259 1.806 RESID 56 (Q): CA 58.504 58.504 58.475 0.029 RESID 56 (Q): CB 29.704 29.704 28.213 1.491 RESID 56 (Q): H 7.975 7.975 7.515 0.460 RESID 57 (Q): N 120.192 120.192 119.565 0.627 RESID 57 (Q): CA 60.400 60.400 58.404 1.996 RESID 57 (Q): CB 30.178 30.178 28.724 1.454 RESID 57 (Q): H 8.492 8.492 8.326 0.166 RESID 58 (I): N 120.157 120.157 117.307 2.850 RESID 58 (I): CA 65.952 65.952 64.247 1.705 RESID 58 (I): CB 37.747 37.747 36.333 1.414 RESID 58 (I): H 8.347 8.347 8.255 0.092 RESID 59 (A): N 121.345 121.345 122.401 -1.056 RESID 59 (A): CA 55.304 55.304 55.402 -0.098 RESID 59 (A): CB 17.970 17.970 17.764 0.206 RESID 59 (A): H 7.657 7.657 7.935 -0.278 RESID 60 (V): N 117.152 117.152 119.185 -2.033 RESID 60 (V): CA 66.208 66.208 65.390 0.818 RESID 60 (V): CB 31.481 31.481 30.584 0.897 RESID 60 (V): H 7.144 7.144 7.443 -0.299 RESID 61 (A): N 123.936 123.936 121.459 2.477 RESID 61 (A): CA 56.371 56.371 55.181 1.190 RESID 61 (A): CB 16.482 16.482 18.305 -1.823 RESID 61 (A): H 8.225 8.225 8.706 -0.481 RESID 62 (N): N 114.116 114.116 117.569 -3.453 RESID 62 (N): CA 56.845 56.845 56.648 0.197 RESID 62 (N): CB 38.356 38.356 38.461 -0.105 RESID 62 (N): H 8.500 8.500 8.383 0.117 RESID 63 (R): N 122.173 122.173 119.653 2.520 RESID 63 (R): CA 59.926 59.926 58.888 1.038 RESID 63 (R): CB 30.889 30.889 30.527 0.362 RESID 63 (R): H 7.474 7.474 7.708 -0.234 RESID 64 (V): N 121.659 121.659 120.858 0.801 RESID 64 (V): CA 65.852 65.852 65.634 0.218 RESID 64 (V): CB 31.718 31.718 31.012 0.706 RESID 64 (V): H 8.107 8.107 8.271 -0.164 RESID 65 (L): N 120.681 120.681 120.191 0.490 RESID 65 (L): CA 57.556 57.556 58.907 -1.351 RESID 65 (L): CB 43.333 43.333 40.910 2.423 RESID 65 (L): H 8.948 8.948 8.033 0.915 RESID 66 (A): N 118.509 118.509 121.571 -3.062 RESID 66 (A): CA 54.830 54.830 54.653 0.177 RESID 66 (A): CB 19.155 19.155 18.324 0.831 RESID 66 (A): H 7.390 7.390 7.764 -0.374 RESID 67 (E): N 114.309 114.309 119.344 -5.035 RESID 67 (E): CA 57.700 57.700 58.288 -0.588 RESID 67 (E): CB 32.531 32.531 30.097 2.434 RESID 67 (E): H 7.369 7.369 7.853 -0.484 RESID 68 (Q): N 116.281 116.281 117.597 -1.316 RESID 68 (Q): CA 55.778 55.778 55.511 0.267 RESID 68 (Q): CB 30.889 30.889 30.121 0.768 RESID 68 (Q): H 8.914 8.914 8.437 0.477 RESID 69 (G): N 109.577 109.577 107.634 1.943 RESID 69 (G): CA 45.941 45.941 44.547 1.394 RESID 69 (G): H 8.134 8.134 7.668 0.466 RESID 70 (L): N 121.331 121.331 116.235 5.096 RESID 70 (L): CA 54.522 54.522 55.955 -1.433 RESID 70 (L): CB 41.954 41.954 41.913 0.040 RESID 70 (L): H 8.519 8.519 8.326 0.193 RESID 71 (D): N 120.681 120.681 121.410 -0.729 RESID 71 (D): CA 57.082 57.082 57.352 -0.270 RESID 71 (D): CB 40.844 40.844 40.333 0.511 RESID 71 (D): H 7.718 7.718 8.407 -0.689 RESID 72 (A): N 119.110 119.110 120.215 -1.105 RESID 72 (A): CA 53.289 53.289 53.289 -0.000 RESID 72 (A): CB 15.885 15.885 18.345 -2.460 RESID 72 (A): H 8.009 8.009 7.845 0.164 RESID 73 (W): N 117.503 117.503 117.072 0.431 RESID 73 (W): CA 56.963 56.963 54.516 2.447 RESID 73 (W): CB 28.163 28.163 29.064 -0.901 RESID 73 (W): H 7.791 7.791 7.794 -0.003 RESID 74 (P): CA 65.586 65.586 64.497 1.089 RESID 74 (P): CB 32.234 32.234 32.111 0.124 RESID 75 (T): N 111.008 111.008 113.871 -2.863 RESID 75 (T): CA 63.482 63.482 63.771 -0.289 RESID 75 (T): CB 68.815 68.815 68.865 -0.050 RESID 75 (T): H 8.197 8.197 8.434 -0.237 RESID 76 (C): N 119.131 119.131 122.471 -3.340 RESID 76 (C): CA 54.853 54.853 58.545 -3.692 RESID 76 (C): CB 39.280 39.280 26.016 13.264 RESID 76 (C): H 8.144 8.144 8.132 0.012 RESID 77 (G): N 110.834 110.834 111.626 -0.792 RESID 77 (G): CA 48.430 48.430 45.064 3.366 RESID 77 (G): H 8.774 8.774 8.314 0.460 RESID 78 (A): N 123.300 123.300 122.909 0.391 RESID 78 (A): CA 53.882 53.882 54.220 -0.338 RESID 78 (A): CB 18.563 18.563 18.256 0.307 RESID 78 (A): H 8.142 8.142 8.284 -0.142 RESID 80 (S): N 111.423 111.423 112.134 -0.711 RESID 80 (S): CA 59.723 59.723 58.413 1.310 RESID 80 (S): CB 63.648 63.648 64.418 -0.770 RESID 80 (S): H 7.742 7.742 7.829 -0.087 RESID 81 (G): N 111.317 111.317 110.448 0.869 RESID 81 (G): CA 45.430 45.430 45.472 -0.042 RESID 81 (G): H 7.562 7.562 7.695 -0.133 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.001 -0.770 ----- RESID 6 (S): -0.552 ----- ----- -0.221 -0.193 -0.200 RESID 7 (P): ----- ----- ----- -0.515 -1.611 ----- RESID 8 (N): 0.814 ----- ----- -0.659 -4.806 0.656 RESID 9 (W): 0.875 ----- ----- -2.395 0.971 -1.161 RESID 10 (D): -0.169 ----- ----- 0.922 0.123 -0.238 RESID 11 (A): 3.287 ----- ----- -0.384 0.147 -0.766 RESID 12 (V): 2.129 ----- ----- 0.971 1.267 0.121 RESID 13 (A): 0.282 ----- ----- -0.331 1.164 0.915 RESID 14 (Q): 5.498 ----- ----- 1.412 -0.920 -0.189 RESID 15 (C): 1.668 ----- ----- -0.544 6.539 -0.737 RESID 16 (E): -0.018 ----- ----- 0.177 -0.599 0.520 RESID 17 (S): -4.399 ----- ----- -1.205 2.453 0.217 RESID 18 (G): 4.740 ----- ----- 0.772 ----- -0.373 RESID 19 (G): -1.098 ----- ----- 0.325 ----- -0.068 RESID 20 (N): -3.451 ----- ----- -1.897 -2.539 -1.302 RESID 21 (W): -0.531 ----- ----- -1.724 -1.666 -0.798 RESID 22 (A): -0.790 ----- ----- -3.087 1.178 -0.519 RESID 23 (A): 0.658 ----- ----- 2.636 0.847 -1.019 RESID 24 (N): -0.890 ----- ----- -0.499 -0.161 0.038 RESID 25 (T): 0.929 ----- ----- -0.055 -0.327 0.920 RESID 26 (G): -1.583 ----- ----- 0.453 ----- 0.229 RESID 27 (N): -0.458 ----- ----- 0.333 -0.857 -0.830 RESID 28 (G): 1.071 ----- ----- -0.416 ----- 0.760 RESID 29 (K): -2.150 ----- ----- -0.626 -0.346 -0.291 RESID 30 (Y): -3.490 ----- ----- 1.073 2.857 -0.105 RESID 31 (G): -2.002 ----- ----- -1.029 ----- 0.760 RESID 32 (G): 2.708 ----- ----- 0.739 ----- 0.809 RESID 33 (L): -4.981 ----- ----- -1.016 -0.188 -0.107 RESID 34 (Q): -6.007 ----- ----- -1.605 -0.164 -0.874 RESID 35 (F): -3.520 ----- ----- 1.719 2.035 -0.070 RESID 36 (K): -6.085 ----- ----- -1.678 -0.205 0.894 RESID 37 (P): ----- ----- ----- 0.794 0.312 ----- RESID 39 (T): 1.381 ----- ----- 0.296 1.039 -0.357 RESID 40 (W): -3.760 ----- ----- 0.337 0.697 -0.848 RESID 41 (A): -5.086 ----- ----- -0.955 1.003 -0.578 RESID 42 (A): -1.549 ----- ----- -1.325 -0.921 -0.337 RESID 43 (F): -2.350 ----- ----- 0.797 -0.058 -0.649 RESID 44 (G): -3.350 ----- ----- 1.157 ----- -1.088 RESID 45 (G): 1.863 ----- ----- -1.177 ----- -0.129 RESID 46 (V): 1.237 ----- ----- -1.978 2.345 0.039 RESID 47 (G): 1.032 ----- ----- -0.423 ----- ----- RESID 48 (N): 0.140 ----- ----- 0.043 -6.168 -0.088 RESID 49 (P): ----- ----- ----- 0.136 0.301 ----- RESID 50 (A): -10.318 ----- ----- -0.780 -0.241 0.509 RESID 51 (A): -1.837 ----- ----- -1.226 -0.183 -0.663 RESID 52 (A): 0.042 ----- ----- -1.363 1.567 -1.094 RESID 53 (S): 0.300 ----- ----- -0.386 1.131 0.390 RESID 54 (R): -1.191 ----- ----- -0.248 -0.228 0.120 RESID 55 (E): -2.843 ----- ----- 1.911 -0.177 -0.225 RESID 56 (Q): 1.806 ----- ----- 0.029 1.491 0.460 RESID 57 (Q): 0.627 ----- ----- 1.996 1.454 0.166 RESID 58 (I): 2.850 ----- ----- 1.705 1.414 0.092 RESID 59 (A): -1.056 ----- ----- -0.098 0.206 -0.278 RESID 60 (V): -2.033 ----- ----- 0.818 0.897 -0.299 RESID 61 (A): 2.477 ----- ----- 1.190 -1.823 -0.481 RESID 62 (N): -3.453 ----- ----- 0.197 -0.105 0.117 RESID 63 (R): 2.520 ----- ----- 1.038 0.362 -0.234 RESID 64 (V): 0.801 ----- ----- 0.218 0.706 -0.164 RESID 65 (L): 0.490 ----- ----- -1.351 2.423 0.915 RESID 66 (A): -3.062 ----- ----- 0.177 0.831 -0.374 RESID 67 (E): -5.035 ----- ----- -0.588 2.434 -0.484 RESID 68 (Q): -1.316 ----- ----- 0.267 0.768 0.477 RESID 69 (G): 1.943 ----- ----- 1.394 ----- 0.466 RESID 70 (L): 5.096 ----- ----- -1.433 0.040 0.193 RESID 71 (D): -0.729 ----- ----- -0.270 0.511 -0.689 RESID 72 (A): -1.105 ----- ----- -0.000 -2.460 0.164 RESID 73 (W): 0.431 ----- ----- 2.447 -0.901 -0.003 RESID 74 (P): ----- ----- ----- 1.089 0.124 ----- RESID 75 (T): -2.863 ----- ----- -0.289 -0.050 -0.237 RESID 76 (C): -3.340 ----- ----- -3.692 13.264 0.012 RESID 77 (G): -0.792 ----- ----- 3.366 ----- 0.460 RESID 78 (A): 0.391 ----- ----- -0.338 0.307 -0.142 RESID 80 (S): -0.711 ----- ----- 1.310 -0.770 -0.087 RESID 81 (G): 0.869 ----- ----- -0.042 ----- -0.133 DATA CS_STAT_INFO N RMS: 2.836 ppm Count: 71 Average Difference: 0.711 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 76 Average Difference: 0.050 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 2.404 ppm Count: 63 Average Difference: -0.409 +/- 2.388 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 70 Average Difference: 0.117 +/- 0.545 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 109.239 0.966 RESID 4 (G): CA 44.519 44.519 45.157 -0.638 RESID 4 (G): H 8.067 8.067 8.346 -0.279 RESID 5 (P): CA 63.030 63.030 63.053 -0.023 RESID 5 (P): CB 32.458 32.458 32.135 0.323 RESID 6 (S): N 116.630 116.630 119.198 -2.568 RESID 6 (S): CA 56.015 56.015 56.385 -0.370 RESID 6 (S): CB 63.363 63.363 64.321 -0.958 RESID 6 (S): H 8.304 8.304 8.363 -0.059 RESID 7 (P): CA 62.430 62.430 62.729 -0.299 RESID 7 (P): CB 30.960 30.960 32.044 -1.084 RESID 8 (N): N 120.122 120.122 120.732 -0.610 RESID 8 (N): CA 50.800 50.800 52.947 -2.147 RESID 8 (N): CB 36.222 36.222 40.127 -3.905 RESID 8 (N): H 8.667 8.667 8.239 0.428 RESID 9 (W): N 123.684 123.684 122.232 1.452 RESID 9 (W): CA 59.215 59.215 60.874 -1.659 RESID 9 (W): CB 30.780 30.780 29.611 1.169 RESID 9 (W): H 7.691 7.691 8.838 -1.147 RESID 10 (D): N 118.132 118.132 118.647 -0.515 RESID 10 (D): CA 58.622 58.622 57.549 1.073 RESID 10 (D): CB 40.844 40.844 40.480 0.364 RESID 10 (D): H 8.320 8.320 8.632 -0.312 RESID 11 (A): N 124.299 124.299 121.141 3.158 RESID 11 (A): CA 54.593 54.593 54.968 -0.375 RESID 11 (A): CB 18.681 18.681 18.531 0.150 RESID 11 (A): H 7.395 7.395 8.332 -0.937 RESID 12 (V): N 120.997 120.997 119.122 1.875 RESID 12 (V): CA 66.682 66.682 65.934 0.748 RESID 12 (V): CB 31.481 31.481 30.309 1.172 RESID 12 (V): H 7.464 7.464 7.546 -0.082 RESID 13 (A): N 121.205 121.205 120.995 0.210 RESID 13 (A): CA 54.711 54.711 55.182 -0.471 RESID 13 (A): CB 18.918 18.918 17.745 1.173 RESID 13 (A): H 8.523 8.523 7.680 0.843 RESID 14 (Q): N 120.926 120.926 116.586 4.340 RESID 14 (Q): CA 58.978 58.978 57.887 1.091 RESID 14 (Q): CB 27.689 27.689 28.936 -1.247 RESID 14 (Q): H 8.046 8.046 8.313 -0.267 RESID 15 (C): N 118.916 118.916 117.299 1.617 RESID 15 (C): CA 59.334 59.334 59.163 0.171 RESID 15 (C): CB 35.748 35.748 28.764 6.984 RESID 15 (C): H 7.108 7.108 7.699 -0.591 RESID 16 (E): N 120.227 120.227 119.837 0.390 RESID 16 (E): CA 58.978 58.978 58.577 0.401 RESID 16 (E): CB 30.051 30.051 30.580 -0.529 RESID 16 (E): H 8.776 8.776 8.637 0.139 RESID 17 (S): N 109.577 109.577 111.855 -2.278 RESID 17 (S): CA 57.771 57.771 58.318 -0.547 RESID 17 (S): CB 66.563 66.563 65.406 1.157 RESID 17 (S): H 8.467 8.467 8.160 0.307 RESID 18 (G): N 113.669 113.669 108.916 4.753 RESID 18 (G): CA 46.652 46.652 44.732 1.920 RESID 18 (G): H 7.598 7.598 7.941 -0.343 RESID 19 (G): N 106.884 106.884 108.108 -1.224 RESID 19 (G): CA 45.467 45.467 45.598 -0.131 RESID 19 (G): H 7.476 7.476 7.576 -0.100 RESID 20 (N): N 116.428 116.428 121.614 -5.186 RESID 20 (N): CA 50.445 50.445 52.797 -2.352 RESID 20 (N): CB 38.510 38.510 39.592 -1.082 RESID 20 (N): H 6.580 6.580 7.827 -1.247 RESID 21 (W): N 124.313 124.313 123.995 0.318 RESID 21 (W): CA 60.400 60.400 60.410 -0.010 RESID 21 (W): CB 27.689 27.689 29.488 -1.799 RESID 21 (W): H 8.262 8.262 8.820 -0.558 RESID 22 (A): N 120.192 120.192 118.388 1.804 RESID 22 (A): CA 50.208 50.208 52.629 -2.421 RESID 22 (A): CB 19.037 19.037 18.244 0.793 RESID 22 (A): H 7.668 7.668 8.096 -0.428 RESID 23 (A): N 121.314 121.314 121.863 -0.549 RESID 23 (A): CA 54.711 54.711 52.295 2.416 RESID 23 (A): CB 18.701 18.701 16.848 1.853 RESID 23 (A): H 6.929 6.929 7.810 -0.881 RESID 24 (N): N 119.494 119.494 118.424 1.070 RESID 24 (N): CA 52.459 52.459 53.899 -1.440 RESID 24 (N): CB 37.170 37.170 38.026 -0.856 RESID 24 (N): H 8.678 8.678 8.719 -0.041 RESID 25 (T): N 113.697 113.697 109.432 4.265 RESID 25 (T): CA 61.941 61.941 61.951 -0.010 RESID 25 (T): CB 69.171 69.171 69.484 -0.313 RESID 25 (T): H 9.174 9.174 7.830 1.344 RESID 26 (G): N 110.554 110.554 112.595 -2.041 RESID 26 (G): CA 45.822 45.822 45.127 0.695 RESID 26 (G): H 8.381 8.381 8.103 0.278 RESID 27 (N): N 118.272 118.272 119.640 -1.368 RESID 27 (N): CA 51.985 51.985 52.726 -0.741 RESID 27 (N): CB 37.436 37.436 38.359 -0.923 RESID 27 (N): H 7.718 7.718 8.106 -0.388 RESID 28 (G): N 108.669 108.669 106.446 2.223 RESID 28 (G): CA 45.348 45.348 45.756 -0.408 RESID 28 (G): H 8.287 8.287 7.638 0.649 RESID 29 (K): N 116.881 116.881 118.669 -1.788 RESID 29 (K): CA 54.119 54.119 55.372 -1.253 RESID 29 (K): CB 35.184 35.184 35.852 -0.668 RESID 29 (K): H 7.256 7.256 7.354 -0.098 RESID 30 (Y): N 115.548 115.548 118.925 -3.377 RESID 30 (Y): CA 58.148 58.148 57.759 0.389 RESID 30 (Y): CB 44.163 44.163 42.020 2.143 RESID 30 (Y): H 8.421 8.421 8.505 -0.084 RESID 31 (G): N 110.774 110.774 111.211 -0.437 RESID 31 (G): CA 44.767 44.767 45.806 -1.039 RESID 31 (G): H 9.969 9.969 8.764 1.205 RESID 32 (G): N 109.262 109.262 107.430 1.832 RESID 32 (G): CA 46.193 46.193 45.086 1.107 RESID 32 (G): H 9.008 9.008 8.225 0.783 RESID 33 (L): N 115.269 115.269 119.773 -4.504 RESID 33 (L): CA 52.815 52.815 52.540 0.275 RESID 33 (L): CB 41.556 41.556 41.242 0.314 RESID 33 (L): H 7.843 7.843 7.105 0.738 RESID 34 (Q): N 112.176 112.176 117.901 -5.725 RESID 34 (Q): CA 55.304 55.304 56.955 -1.651 RESID 34 (Q): CB 27.333 27.333 27.752 -0.418 RESID 34 (Q): H 7.321 7.321 8.180 -0.859 RESID 35 (F): N 116.246 116.246 120.584 -4.338 RESID 35 (F): CA 59.334 59.334 57.315 2.019 RESID 35 (F): CB 41.793 41.793 40.123 1.670 RESID 35 (F): H 7.708 7.708 8.316 -0.608 RESID 36 (K): N 122.039 122.039 128.393 -6.354 RESID 36 (K): CA 54.711 54.711 56.303 -1.592 RESID 36 (K): CB 32.193 32.193 31.885 0.308 RESID 36 (K): H 9.110 9.110 8.554 0.556 RESID 37 (P): CA 66.626 66.626 65.595 1.031 RESID 37 (P): CB 32.234 32.234 32.002 0.232 RESID 39 (T): N 115.976 115.976 114.583 1.393 RESID 39 (T): CA 65.971 65.971 65.709 0.262 RESID 39 (T): CB 69.550 69.550 68.483 1.067 RESID 39 (T): H 7.046 7.046 7.512 -0.466 RESID 40 (W): N 120.053 120.053 123.533 -3.480 RESID 40 (W): CA 60.163 60.163 59.934 0.229 RESID 40 (W): CB 30.317 30.317 29.564 0.753 RESID 40 (W): H 7.810 7.810 8.580 -0.770 RESID 41 (A): N 117.049 117.049 121.817 -4.768 RESID 41 (A): CA 54.119 54.119 54.917 -0.798 RESID 41 (A): CB 18.800 18.800 17.744 1.056 RESID 41 (A): H 8.117 8.117 8.262 -0.145 RESID 42 (A): N 120.416 120.416 122.207 -1.791 RESID 42 (A): CA 53.408 53.408 54.584 -1.176 RESID 42 (A): CB 18.020 18.020 18.605 -0.585 RESID 42 (A): H 7.678 7.678 8.003 -0.325 RESID 43 (F): N 113.805 113.805 115.922 -2.117 RESID 43 (F): CA 57.911 57.911 56.564 1.347 RESID 43 (F): CB 38.711 38.711 38.456 0.255 RESID 43 (F): H 7.044 7.044 7.462 -0.418 RESID 44 (G): N 104.034 104.034 107.381 -3.347 RESID 44 (G): CA 45.963 45.963 44.787 1.176 RESID 44 (G): H 7.099 7.099 8.157 -1.058 RESID 45 (G): N 110.240 110.240 107.861 2.379 RESID 45 (G): CA 44.622 44.622 45.635 -1.013 RESID 45 (G): H 8.015 8.015 8.023 -0.008 RESID 46 (V): N 122.532 122.532 120.469 2.063 RESID 46 (V): CA 60.910 60.910 62.320 -1.410 RESID 46 (V): CB 34.444 34.444 32.684 1.760 RESID 46 (V): H 7.854 7.854 7.833 0.021 RESID 47 (G): N 114.605 114.605 114.895 -0.290 RESID 47 (G): CA 45.230 45.230 45.737 -0.507 RESID 48 (N): N 121.458 121.458 120.316 1.142 RESID 48 (N): CA 57.494 57.494 58.315 -0.821 RESID 48 (N): CB 31.011 31.011 37.590 -6.579 RESID 48 (N): H 8.500 8.500 8.530 -0.030 RESID 49 (P): CA 64.978 64.978 64.788 0.190 RESID 49 (P): CB 30.885 30.885 30.773 0.113 RESID 50 (A): N 110.593 110.593 121.405 -10.812 RESID 50 (A): CA 53.171 53.171 53.722 -0.551 RESID 50 (A): CB 18.404 18.404 18.847 -0.443 RESID 50 (A): H 7.787 7.787 7.735 0.052 RESID 51 (A): N 118.962 118.962 118.908 0.054 RESID 51 (A): CA 51.037 51.037 51.724 -0.687 RESID 51 (A): CB 19.507 19.507 19.490 0.017 RESID 51 (A): H 7.436 7.436 8.197 -0.761 RESID 52 (A): N 122.852 122.852 120.904 1.948 RESID 52 (A): CA 50.682 50.682 50.641 0.042 RESID 52 (A): CB 20.654 20.654 20.680 -0.026 RESID 52 (A): H 7.080 7.080 7.389 -0.309 RESID 53 (S): N 119.459 119.459 116.934 2.525 RESID 53 (S): CA 57.437 57.437 56.999 0.438 RESID 53 (S): CB 64.914 64.914 63.909 1.005 RESID 53 (S): H 8.916 8.916 8.456 0.460 RESID 54 (R): N 122.357 122.357 124.275 -1.918 RESID 54 (R): CA 59.334 59.334 59.525 -0.191 RESID 54 (R): CB 29.111 29.111 29.117 -0.006 RESID 54 (R): H 8.791 8.791 8.592 0.199 RESID 55 (E): N 114.989 114.989 117.636 -2.647 RESID 55 (E): CA 61.348 61.348 58.669 2.679 RESID 55 (E): CB 28.756 28.756 29.301 -0.545 RESID 55 (E): H 8.214 8.214 8.341 -0.127 RESID 56 (Q): N 121.065 121.065 119.053 2.012 RESID 56 (Q): CA 58.504 58.504 58.397 0.107 RESID 56 (Q): CB 29.704 29.704 28.551 1.153 RESID 56 (Q): H 7.975 7.975 7.224 0.751 RESID 57 (Q): N 120.192 120.192 119.836 0.356 RESID 57 (Q): CA 60.400 60.400 57.877 2.523 RESID 57 (Q): CB 30.178 30.178 28.383 1.795 RESID 57 (Q): H 8.492 8.492 8.368 0.124 RESID 58 (I): N 120.157 120.157 116.329 3.828 RESID 58 (I): CA 65.952 65.952 64.062 1.890 RESID 58 (I): CB 37.747 37.747 36.473 1.274 RESID 58 (I): H 8.347 8.347 7.923 0.423 RESID 59 (A): N 121.345 121.345 121.823 -0.478 RESID 59 (A): CA 55.304 55.304 55.192 0.112 RESID 59 (A): CB 17.970 17.970 17.922 0.048 RESID 59 (A): H 7.657 7.657 7.511 0.146 RESID 60 (V): N 117.152 117.152 118.786 -1.634 RESID 60 (V): CA 66.208 66.208 65.352 0.856 RESID 60 (V): CB 31.481 31.481 30.465 1.016 RESID 60 (V): H 7.144 7.144 7.437 -0.293 RESID 61 (A): N 123.936 123.936 122.181 1.755 RESID 61 (A): CA 56.371 56.371 55.356 1.015 RESID 61 (A): CB 16.482 16.482 18.161 -1.679 RESID 61 (A): H 8.225 8.225 8.341 -0.116 RESID 62 (N): N 114.116 114.116 116.600 -2.484 RESID 62 (N): CA 56.845 56.845 56.384 0.461 RESID 62 (N): CB 38.356 38.356 38.733 -0.377 RESID 62 (N): H 8.500 8.500 8.466 0.034 RESID 63 (R): N 122.173 122.173 119.561 2.612 RESID 63 (R): CA 59.926 59.926 58.741 1.185 RESID 63 (R): CB 30.889 30.889 30.889 0.000 RESID 63 (R): H 7.474 7.474 7.684 -0.210 RESID 64 (V): N 121.659 121.659 121.855 -0.196 RESID 64 (V): CA 65.852 65.852 65.733 0.119 RESID 64 (V): CB 31.718 31.718 31.437 0.281 RESID 64 (V): H 8.107 8.107 8.603 -0.496 RESID 65 (L): N 120.681 120.681 120.399 0.282 RESID 65 (L): CA 57.556 57.556 58.942 -1.386 RESID 65 (L): CB 43.333 43.333 40.864 2.469 RESID 65 (L): H 8.948 8.948 8.346 0.602 RESID 66 (A): N 118.509 118.509 121.391 -2.882 RESID 66 (A): CA 54.830 54.830 54.711 0.119 RESID 66 (A): CB 19.155 19.155 18.321 0.834 RESID 66 (A): H 7.390 7.390 7.868 -0.478 RESID 67 (E): N 114.309 114.309 119.353 -5.044 RESID 67 (E): CA 57.700 57.700 58.192 -0.492 RESID 67 (E): CB 32.531 32.531 29.971 2.560 RESID 67 (E): H 7.369 7.369 7.828 -0.459 RESID 68 (Q): N 116.281 116.281 117.400 -1.119 RESID 68 (Q): CA 55.778 55.778 55.621 0.157 RESID 68 (Q): CB 30.889 30.889 30.647 0.242 RESID 68 (Q): H 8.914 8.914 8.269 0.645 RESID 69 (G): N 109.577 109.577 106.865 2.712 RESID 69 (G): CA 45.941 45.941 44.464 1.477 RESID 69 (G): H 8.134 8.134 7.723 0.411 RESID 70 (L): N 121.331 121.331 118.027 3.304 RESID 70 (L): CA 54.522 54.522 57.365 -2.843 RESID 70 (L): CB 41.954 41.954 41.920 0.034 RESID 70 (L): H 8.519 8.519 8.638 -0.119 RESID 71 (D): N 120.681 120.681 118.717 1.964 RESID 71 (D): CA 57.082 57.082 55.322 1.760 RESID 71 (D): CB 40.844 40.844 39.985 0.859 RESID 71 (D): H 7.718 7.718 8.237 -0.519 RESID 72 (A): N 119.110 119.110 121.335 -2.225 RESID 72 (A): CA 53.289 53.289 53.301 -0.012 RESID 72 (A): CB 15.885 15.885 18.580 -2.695 RESID 72 (A): H 8.009 8.009 7.660 0.349 RESID 73 (W): N 117.503 117.503 118.682 -1.179 RESID 73 (W): CA 56.963 56.963 54.843 2.120 RESID 73 (W): CB 28.163 28.163 29.020 -0.857 RESID 73 (W): H 7.791 7.791 7.473 0.318 RESID 74 (P): CA 65.586 65.586 64.668 0.918 RESID 74 (P): CB 32.234 32.234 32.122 0.112 RESID 75 (T): N 111.008 111.008 109.345 1.663 RESID 75 (T): CA 63.482 63.482 63.196 0.286 RESID 75 (T): CB 68.815 68.815 68.906 -0.091 RESID 75 (T): H 8.197 8.197 8.481 -0.284 RESID 76 (C): N 119.131 119.131 120.639 -1.508 RESID 76 (C): CA 54.853 54.853 59.561 -4.708 RESID 76 (C): CB 39.280 39.280 29.866 9.414 RESID 76 (C): H 8.144 8.144 8.351 -0.207 RESID 77 (G): N 110.834 110.834 111.603 -0.769 RESID 77 (G): CA 48.430 48.430 44.558 3.872 RESID 77 (G): H 8.774 8.774 8.530 0.244 RESID 78 (A): N 123.300 123.300 124.004 -0.704 RESID 78 (A): CA 53.882 53.882 54.479 -0.597 RESID 78 (A): CB 18.563 18.563 18.240 0.323 RESID 78 (A): H 8.142 8.142 8.289 -0.147 RESID 80 (S): N 111.423 111.423 111.157 0.266 RESID 80 (S): CA 59.723 59.723 58.472 1.250 RESID 80 (S): CB 63.648 63.648 65.106 -1.458 RESID 80 (S): H 7.742 7.742 7.832 -0.090 RESID 81 (G): N 111.317 111.317 110.773 0.544 RESID 81 (G): CA 45.430 45.430 45.235 0.195 RESID 81 (G): H 7.562 7.562 7.961 -0.399 N HA C CA CB H RESID 5 (P): ----- ----- ----- -0.023 0.323 ----- RESID 6 (S): -2.568 ----- ----- -0.370 -0.958 -0.059 RESID 7 (P): ----- ----- ----- -0.299 -1.084 ----- RESID 8 (N): -0.610 ----- ----- -2.147 -3.905 0.428 RESID 9 (W): 1.452 ----- ----- -1.659 1.169 -1.147 RESID 10 (D): -0.515 ----- ----- 1.073 0.364 -0.312 RESID 11 (A): 3.158 ----- ----- -0.375 0.150 -0.937 RESID 12 (V): 1.875 ----- ----- 0.748 1.172 -0.082 RESID 13 (A): 0.210 ----- ----- -0.471 1.173 0.843 RESID 14 (Q): 4.340 ----- ----- 1.091 -1.247 -0.267 RESID 15 (C): 1.617 ----- ----- 0.171 6.984 -0.591 RESID 16 (E): 0.390 ----- ----- 0.401 -0.529 0.139 RESID 17 (S): -2.278 ----- ----- -0.547 1.157 0.307 RESID 18 (G): 4.753 ----- ----- 1.920 ----- -0.343 RESID 19 (G): -1.224 ----- ----- -0.131 ----- -0.100 RESID 20 (N): -5.186 ----- ----- -2.352 -1.082 -1.247 RESID 21 (W): 0.318 ----- ----- -0.010 -1.799 -0.558 RESID 22 (A): 1.804 ----- ----- -2.421 0.793 -0.428 RESID 23 (A): -0.549 ----- ----- 2.416 1.853 -0.881 RESID 24 (N): 1.070 ----- ----- -1.440 -0.856 -0.041 RESID 25 (T): 4.265 ----- ----- -0.010 -0.313 1.344 RESID 26 (G): -2.041 ----- ----- 0.695 ----- 0.278 RESID 27 (N): -1.368 ----- ----- -0.741 -0.923 -0.388 RESID 28 (G): 2.223 ----- ----- -0.408 ----- 0.649 RESID 29 (K): -1.788 ----- ----- -1.253 -0.668 -0.098 RESID 30 (Y): -3.377 ----- ----- 0.389 2.143 -0.084 RESID 31 (G): -0.437 ----- ----- -1.039 ----- 1.205 RESID 32 (G): 1.832 ----- ----- 1.107 ----- 0.783 RESID 33 (L): -4.504 ----- ----- 0.275 0.314 0.738 RESID 34 (Q): -5.725 ----- ----- -1.651 -0.418 -0.859 RESID 35 (F): -4.338 ----- ----- 2.019 1.670 -0.608 RESID 36 (K): -6.354 ----- ----- -1.592 0.308 0.556 RESID 37 (P): ----- ----- ----- 1.031 0.232 ----- RESID 39 (T): 1.393 ----- ----- 0.262 1.067 -0.466 RESID 40 (W): -3.480 ----- ----- 0.229 0.753 -0.770 RESID 41 (A): -4.768 ----- ----- -0.798 1.056 -0.145 RESID 42 (A): -1.791 ----- ----- -1.176 -0.585 -0.325 RESID 43 (F): -2.117 ----- ----- 1.347 0.255 -0.418 RESID 44 (G): -3.347 ----- ----- 1.176 ----- -1.058 RESID 45 (G): 2.379 ----- ----- -1.013 ----- -0.008 RESID 46 (V): 2.063 ----- ----- -1.410 1.760 0.021 RESID 47 (G): -0.290 ----- ----- -0.507 ----- ----- RESID 48 (N): 1.142 ----- ----- -0.821 -6.579 -0.030 RESID 49 (P): ----- ----- ----- 0.190 0.113 ----- RESID 50 (A): -10.812 ----- ----- -0.551 -0.443 0.052 RESID 51 (A): 0.054 ----- ----- -0.687 0.017 -0.761 RESID 52 (A): 1.948 ----- ----- 0.042 -0.026 -0.309 RESID 53 (S): 2.525 ----- ----- 0.438 1.005 0.460 RESID 54 (R): -1.918 ----- ----- -0.191 -0.006 0.199 RESID 55 (E): -2.647 ----- ----- 2.679 -0.545 -0.127 RESID 56 (Q): 2.012 ----- ----- 0.107 1.153 0.751 RESID 57 (Q): 0.356 ----- ----- 2.523 1.795 0.124 RESID 58 (I): 3.828 ----- ----- 1.890 1.274 0.423 RESID 59 (A): -0.478 ----- ----- 0.112 0.048 0.146 RESID 60 (V): -1.634 ----- ----- 0.856 1.016 -0.293 RESID 61 (A): 1.755 ----- ----- 1.015 -1.679 -0.116 RESID 62 (N): -2.484 ----- ----- 0.461 -0.377 0.034 RESID 63 (R): 2.612 ----- ----- 1.185 0.000 -0.210 RESID 64 (V): -0.196 ----- ----- 0.119 0.281 -0.496 RESID 65 (L): 0.282 ----- ----- -1.386 2.469 0.602 RESID 66 (A): -2.882 ----- ----- 0.119 0.834 -0.478 RESID 67 (E): -5.044 ----- ----- -0.492 2.560 -0.459 RESID 68 (Q): -1.119 ----- ----- 0.157 0.242 0.645 RESID 69 (G): 2.712 ----- ----- 1.477 ----- 0.411 RESID 70 (L): 3.304 ----- ----- -2.843 0.034 -0.119 RESID 71 (D): 1.964 ----- ----- 1.760 0.859 -0.519 RESID 72 (A): -2.225 ----- ----- -0.012 -2.695 0.349 RESID 73 (W): -1.179 ----- ----- 2.120 -0.857 0.318 RESID 74 (P): ----- ----- ----- 0.918 0.112 ----- RESID 75 (T): 1.663 ----- ----- 0.286 -0.091 -0.284 RESID 76 (C): -1.508 ----- ----- -4.708 9.414 -0.207 RESID 77 (G): -0.769 ----- ----- 3.872 ----- 0.244 RESID 78 (A): -0.704 ----- ----- -0.597 0.323 -0.147 RESID 80 (S): 0.266 ----- ----- 1.250 -1.458 -0.090 RESID 81 (G): 0.544 ----- ----- 0.195 ----- -0.399 DATA CS_STAT_INFO N RMS: 2.855 ppm Count: 71 Average Difference: 0.439 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.364 ppm Count: 76 Average Difference: -0.044 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 2.057 ppm Count: 63 Average Difference: -0.303 +/- 2.050 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 70 Average Difference: 0.078 +/- 0.531 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 108.737 1.468 RESID 4 (G): CA 44.519 44.519 44.914 -0.395 RESID 4 (G): H 8.067 8.067 9.193 -1.126 RESID 5 (P): CA 63.030 63.030 63.061 -0.031 RESID 5 (P): CB 32.458 32.458 33.394 -0.936 RESID 6 (S): N 116.630 116.630 117.325 -0.695 RESID 6 (S): CA 56.015 56.015 56.547 -0.532 RESID 6 (S): CB 63.363 63.363 63.672 -0.309 RESID 6 (S): H 8.304 8.304 8.255 0.049 RESID 7 (P): CA 62.430 62.430 62.799 -0.369 RESID 7 (P): CB 30.960 30.960 32.141 -1.181 RESID 8 (N): N 120.122 120.122 120.511 -0.389 RESID 8 (N): CA 50.800 50.800 52.129 -1.329 RESID 8 (N): CB 36.222 36.222 40.495 -4.273 RESID 8 (N): H 8.667 8.667 8.306 0.361 RESID 9 (W): N 123.684 123.684 125.838 -2.154 RESID 9 (W): CA 59.215 59.215 61.517 -2.302 RESID 9 (W): CB 30.780 30.780 29.983 0.797 RESID 9 (W): H 7.691 7.691 8.993 -1.302 RESID 10 (D): N 118.132 118.132 117.418 0.714 RESID 10 (D): CA 58.622 58.622 57.134 1.488 RESID 10 (D): CB 40.844 40.844 39.875 0.969 RESID 10 (D): H 8.320 8.320 8.526 -0.206 RESID 11 (A): N 124.299 124.299 120.675 3.624 RESID 11 (A): CA 54.593 54.593 54.673 -0.080 RESID 11 (A): CB 18.681 18.681 18.632 0.049 RESID 11 (A): H 7.395 7.395 7.793 -0.398 RESID 12 (V): N 120.997 120.997 118.958 2.039 RESID 12 (V): CA 66.682 66.682 65.799 0.883 RESID 12 (V): CB 31.481 31.481 30.256 1.225 RESID 12 (V): H 7.464 7.464 7.504 -0.040 RESID 13 (A): N 121.205 121.205 121.156 0.049 RESID 13 (A): CA 54.711 54.711 55.114 -0.403 RESID 13 (A): CB 18.918 18.918 17.485 1.433 RESID 13 (A): H 8.523 8.523 7.646 0.877 RESID 14 (Q): N 120.926 120.926 115.672 5.254 RESID 14 (Q): CA 58.978 58.978 57.660 1.318 RESID 14 (Q): CB 27.689 27.689 28.790 -1.101 RESID 14 (Q): H 8.046 8.046 8.286 -0.240 RESID 15 (C): N 118.916 118.916 117.393 1.523 RESID 15 (C): CA 59.334 59.334 59.172 0.162 RESID 15 (C): CB 35.748 35.748 28.700 7.048 RESID 15 (C): H 7.108 7.108 7.818 -0.710 RESID 16 (E): N 120.227 120.227 118.727 1.500 RESID 16 (E): CA 58.978 58.978 57.437 1.541 RESID 16 (E): CB 30.051 30.051 30.688 -0.637 RESID 16 (E): H 8.776 8.776 8.600 0.176 RESID 17 (S): N 109.577 109.577 111.900 -2.323 RESID 17 (S): CA 57.771 57.771 57.836 -0.065 RESID 17 (S): CB 66.563 66.563 65.051 1.512 RESID 17 (S): H 8.467 8.467 8.231 0.236 RESID 18 (G): N 113.669 113.669 108.543 5.126 RESID 18 (G): CA 46.652 46.652 45.914 0.738 RESID 18 (G): H 7.598 7.598 8.184 -0.586 RESID 19 (G): N 106.884 106.884 108.717 -1.833 RESID 19 (G): CA 45.467 45.467 45.381 0.086 RESID 19 (G): H 7.476 7.476 7.875 -0.399 RESID 20 (N): N 116.428 116.428 122.683 -6.255 RESID 20 (N): CA 50.445 50.445 53.807 -3.362 RESID 20 (N): CB 38.510 38.510 37.711 0.799 RESID 20 (N): H 6.580 6.580 8.106 -1.526 RESID 21 (W): N 124.313 124.313 127.272 -2.959 RESID 21 (W): CA 60.400 60.400 60.585 -0.185 RESID 21 (W): CB 27.689 27.689 29.538 -1.849 RESID 21 (W): H 8.262 8.262 8.480 -0.218 RESID 22 (A): N 120.192 120.192 117.735 2.457 RESID 22 (A): CA 50.208 50.208 50.845 -0.637 RESID 22 (A): CB 19.037 19.037 17.774 1.263 RESID 22 (A): H 7.668 7.668 7.838 -0.170 RESID 23 (A): N 121.314 121.314 122.416 -1.102 RESID 23 (A): CA 54.711 54.711 52.646 2.065 RESID 23 (A): CB 18.701 18.701 17.828 0.873 RESID 23 (A): H 6.929 6.929 7.535 -0.606 RESID 24 (N): N 119.494 119.494 119.811 -0.317 RESID 24 (N): CA 52.459 52.459 53.058 -0.599 RESID 24 (N): CB 37.170 37.170 38.153 -0.983 RESID 24 (N): H 8.678 8.678 8.675 0.003 RESID 25 (T): N 113.697 113.697 112.184 1.513 RESID 25 (T): CA 61.941 61.941 61.813 0.128 RESID 25 (T): CB 69.171 69.171 69.347 -0.176 RESID 25 (T): H 9.174 9.174 8.044 1.130 RESID 26 (G): N 110.554 110.554 112.116 -1.562 RESID 26 (G): CA 45.822 45.822 45.374 0.448 RESID 26 (G): H 8.381 8.381 8.001 0.380 RESID 27 (N): N 118.272 118.272 119.076 -0.804 RESID 27 (N): CA 51.985 51.985 51.757 0.228 RESID 27 (N): CB 37.436 37.436 38.137 -0.701 RESID 27 (N): H 7.718 7.718 8.473 -0.755 RESID 28 (G): N 108.669 108.669 108.019 0.650 RESID 28 (G): CA 45.348 45.348 45.944 -0.596 RESID 28 (G): H 8.287 8.287 7.499 0.788 RESID 29 (K): N 116.881 116.881 118.254 -1.373 RESID 29 (K): CA 54.119 54.119 54.785 -0.666 RESID 29 (K): CB 35.184 35.184 35.299 -0.115 RESID 29 (K): H 7.256 7.256 7.534 -0.278 RESID 30 (Y): N 115.548 115.548 117.395 -1.847 RESID 30 (Y): CA 58.148 58.148 57.739 0.409 RESID 30 (Y): CB 44.163 44.163 42.164 1.999 RESID 30 (Y): H 8.421 8.421 8.335 0.086 RESID 31 (G): N 110.774 110.774 108.995 1.779 RESID 31 (G): CA 44.767 44.767 45.976 -1.209 RESID 31 (G): H 9.969 9.969 8.615 1.354 RESID 32 (G): N 109.262 109.262 106.544 2.718 RESID 32 (G): CA 46.193 46.193 45.596 0.597 RESID 32 (G): H 9.008 9.008 8.022 0.986 RESID 33 (L): N 115.269 115.269 120.197 -4.928 RESID 33 (L): CA 52.815 52.815 53.619 -0.804 RESID 33 (L): CB 41.556 41.556 42.555 -0.999 RESID 33 (L): H 7.843 7.843 7.854 -0.011 RESID 34 (Q): N 112.176 112.176 116.472 -4.296 RESID 34 (Q): CA 55.304 55.304 57.100 -1.796 RESID 34 (Q): CB 27.333 27.333 26.400 0.933 RESID 34 (Q): H 7.321 7.321 8.288 -0.967 RESID 35 (F): N 116.246 116.246 121.403 -5.157 RESID 35 (F): CA 59.334 59.334 57.921 1.413 RESID 35 (F): CB 41.793 41.793 39.528 2.265 RESID 35 (F): H 7.708 7.708 7.918 -0.210 RESID 36 (K): N 122.039 122.039 128.042 -6.003 RESID 36 (K): CA 54.711 54.711 56.912 -2.201 RESID 36 (K): CB 32.193 32.193 31.785 0.408 RESID 36 (K): H 9.110 9.110 7.852 1.258 RESID 37 (P): CA 66.626 66.626 65.769 0.857 RESID 37 (P): CB 32.234 32.234 31.902 0.332 RESID 39 (T): N 115.976 115.976 114.250 1.726 RESID 39 (T): CA 65.971 65.971 65.378 0.593 RESID 39 (T): CB 69.550 69.550 68.475 1.075 RESID 39 (T): H 7.046 7.046 7.363 -0.317 RESID 40 (W): N 120.053 120.053 124.058 -4.005 RESID 40 (W): CA 60.163 60.163 59.817 0.346 RESID 40 (W): CB 30.317 30.317 29.675 0.642 RESID 40 (W): H 7.810 7.810 8.644 -0.834 RESID 41 (A): N 117.049 117.049 122.090 -5.041 RESID 41 (A): CA 54.119 54.119 55.094 -0.975 RESID 41 (A): CB 18.800 18.800 17.785 1.015 RESID 41 (A): H 8.117 8.117 8.579 -0.462 RESID 42 (A): N 120.416 120.416 121.922 -1.506 RESID 42 (A): CA 53.408 53.408 54.708 -1.300 RESID 42 (A): CB 18.020 18.020 18.918 -0.898 RESID 42 (A): H 7.678 7.678 7.934 -0.256 RESID 43 (F): N 113.805 113.805 116.283 -2.478 RESID 43 (F): CA 57.911 57.911 57.239 0.672 RESID 43 (F): CB 38.711 38.711 38.962 -0.251 RESID 43 (F): H 7.044 7.044 7.714 -0.670 RESID 44 (G): N 104.034 104.034 107.413 -3.379 RESID 44 (G): CA 45.963 45.963 44.850 1.113 RESID 44 (G): H 7.099 7.099 8.226 -1.127 RESID 45 (G): N 110.240 110.240 108.458 1.782 RESID 45 (G): CA 44.622 44.622 45.804 -1.182 RESID 45 (G): H 8.015 8.015 8.209 -0.194 RESID 46 (V): N 122.532 122.532 121.115 1.417 RESID 46 (V): CA 60.910 60.910 62.725 -1.815 RESID 46 (V): CB 34.444 34.444 32.161 2.283 RESID 46 (V): H 7.854 7.854 7.862 -0.008 RESID 47 (G): N 114.605 114.605 113.496 1.109 RESID 47 (G): CA 45.230 45.230 45.337 -0.107 RESID 48 (N): N 121.458 121.458 121.039 0.419 RESID 48 (N): CA 57.494 57.494 57.657 -0.163 RESID 48 (N): CB 31.011 31.011 37.117 -6.106 RESID 48 (N): H 8.500 8.500 8.524 -0.024 RESID 49 (P): CA 64.978 64.978 64.540 0.438 RESID 49 (P): CB 30.885 30.885 30.427 0.458 RESID 50 (A): N 110.593 110.593 121.476 -10.883 RESID 50 (A): CA 53.171 53.171 54.036 -0.865 RESID 50 (A): CB 18.404 18.404 18.224 0.180 RESID 50 (A): H 7.787 7.787 7.171 0.616 RESID 51 (A): N 118.962 118.962 120.724 -1.762 RESID 51 (A): CA 51.037 51.037 51.869 -0.832 RESID 51 (A): CB 19.507 19.507 19.784 -0.277 RESID 51 (A): H 7.436 7.436 7.588 -0.152 RESID 52 (A): N 122.852 122.852 122.956 -0.104 RESID 52 (A): CA 50.682 50.682 52.733 -2.051 RESID 52 (A): CB 20.654 20.654 19.171 1.483 RESID 52 (A): H 7.080 7.080 7.926 -0.846 RESID 53 (S): N 119.459 119.459 119.076 0.383 RESID 53 (S): CA 57.437 57.437 57.571 -0.133 RESID 53 (S): CB 64.914 64.914 63.968 0.946 RESID 53 (S): H 8.916 8.916 8.252 0.664 RESID 54 (R): N 122.357 122.357 125.057 -2.700 RESID 54 (R): CA 59.334 59.334 60.049 -0.715 RESID 54 (R): CB 29.111 29.111 29.580 -0.469 RESID 54 (R): H 8.791 8.791 8.706 0.085 RESID 55 (E): N 114.989 114.989 117.180 -2.191 RESID 55 (E): CA 61.348 61.348 59.018 2.330 RESID 55 (E): CB 28.756 28.756 29.232 -0.476 RESID 55 (E): H 8.214 8.214 8.405 -0.191 RESID 56 (Q): N 121.065 121.065 118.700 2.365 RESID 56 (Q): CA 58.504 58.504 58.534 -0.030 RESID 56 (Q): CB 29.704 29.704 28.799 0.905 RESID 56 (Q): H 7.975 7.975 7.598 0.377 RESID 57 (Q): N 120.192 120.192 120.376 -0.184 RESID 57 (Q): CA 60.400 60.400 58.177 2.223 RESID 57 (Q): CB 30.178 30.178 28.147 2.031 RESID 57 (Q): H 8.492 8.492 8.373 0.119 RESID 58 (I): N 120.157 120.157 116.352 3.805 RESID 58 (I): CA 65.952 65.952 63.971 1.980 RESID 58 (I): CB 37.747 37.747 36.253 1.494 RESID 58 (I): H 8.347 8.347 7.509 0.838 RESID 59 (A): N 121.345 121.345 121.938 -0.593 RESID 59 (A): CA 55.304 55.304 55.276 0.028 RESID 59 (A): CB 17.970 17.970 17.924 0.046 RESID 59 (A): H 7.657 7.657 7.572 0.085 RESID 60 (V): N 117.152 117.152 119.300 -2.148 RESID 60 (V): CA 66.208 66.208 65.404 0.804 RESID 60 (V): CB 31.481 31.481 30.517 0.964 RESID 60 (V): H 7.144 7.144 7.514 -0.370 RESID 61 (A): N 123.936 123.936 121.862 2.074 RESID 61 (A): CA 56.371 56.371 55.320 1.051 RESID 61 (A): CB 16.482 16.482 18.141 -1.659 RESID 61 (A): H 8.225 8.225 8.561 -0.336 RESID 62 (N): N 114.116 114.116 116.517 -2.401 RESID 62 (N): CA 56.845 56.845 55.936 0.909 RESID 62 (N): CB 38.356 38.356 38.451 -0.095 RESID 62 (N): H 8.500 8.500 8.397 0.103 RESID 63 (R): N 122.173 122.173 119.727 2.446 RESID 63 (R): CA 59.926 59.926 58.260 1.666 RESID 63 (R): CB 30.889 30.889 30.495 0.393 RESID 63 (R): H 7.474 7.474 7.550 -0.076 RESID 64 (V): N 121.659 121.659 121.504 0.155 RESID 64 (V): CA 65.852 65.852 65.663 0.189 RESID 64 (V): CB 31.718 31.718 30.797 0.921 RESID 64 (V): H 8.107 8.107 8.194 -0.087 RESID 65 (L): N 120.681 120.681 119.927 0.754 RESID 65 (L): CA 57.556 57.556 58.828 -1.272 RESID 65 (L): CB 43.333 43.333 40.808 2.525 RESID 65 (L): H 8.948 8.948 8.316 0.632 RESID 66 (A): N 118.509 118.509 121.366 -2.857 RESID 66 (A): CA 54.830 54.830 54.604 0.226 RESID 66 (A): CB 19.155 19.155 18.383 0.772 RESID 66 (A): H 7.390 7.390 7.922 -0.532 RESID 67 (E): N 114.309 114.309 119.259 -4.950 RESID 67 (E): CA 57.700 57.700 58.351 -0.651 RESID 67 (E): CB 32.531 32.531 29.789 2.742 RESID 67 (E): H 7.369 7.369 7.844 -0.475 RESID 68 (Q): N 116.281 116.281 117.687 -1.406 RESID 68 (Q): CA 55.778 55.778 56.053 -0.275 RESID 68 (Q): CB 30.889 30.889 30.787 0.102 RESID 68 (Q): H 8.914 8.914 8.102 0.812 RESID 69 (G): N 109.577 109.577 106.949 2.628 RESID 69 (G): CA 45.941 45.941 44.405 1.536 RESID 69 (G): H 8.134 8.134 7.661 0.473 RESID 70 (L): N 121.331 121.331 121.126 0.205 RESID 70 (L): CA 54.522 54.522 56.942 -2.420 RESID 70 (L): CB 41.954 41.954 41.830 0.124 RESID 70 (L): H 8.519 8.519 8.791 -0.272 RESID 71 (D): N 120.681 120.681 119.135 1.546 RESID 71 (D): CA 57.082 57.082 56.293 0.789 RESID 71 (D): CB 40.844 40.844 40.469 0.375 RESID 71 (D): H 7.718 7.718 8.359 -0.641 RESID 72 (A): N 119.110 119.110 121.023 -1.913 RESID 72 (A): CA 53.289 53.289 53.253 0.036 RESID 72 (A): CB 15.885 15.885 18.602 -2.717 RESID 72 (A): H 8.009 8.009 7.466 0.543 RESID 73 (W): N 117.503 117.503 116.675 0.828 RESID 73 (W): CA 56.963 56.963 54.741 2.222 RESID 73 (W): CB 28.163 28.163 29.331 -1.168 RESID 73 (W): H 7.791 7.791 7.359 0.432 RESID 74 (P): CA 65.586 65.586 64.817 0.769 RESID 74 (P): CB 32.234 32.234 32.118 0.116 RESID 75 (T): N 111.008 111.008 112.712 -1.704 RESID 75 (T): CA 63.482 63.482 63.189 0.293 RESID 75 (T): CB 68.815 68.815 68.454 0.361 RESID 75 (T): H 8.197 8.197 8.431 -0.234 RESID 76 (C): N 119.131 119.131 122.617 -3.486 RESID 76 (C): CA 54.853 54.853 59.356 -4.503 RESID 76 (C): CB 39.280 39.280 27.298 11.982 RESID 76 (C): H 8.144 8.144 8.297 -0.153 RESID 77 (G): N 110.834 110.834 111.073 -0.239 RESID 77 (G): CA 48.430 48.430 45.417 3.013 RESID 77 (G): H 8.774 8.774 8.558 0.216 RESID 78 (A): N 123.300 123.300 121.928 1.372 RESID 78 (A): CA 53.882 53.882 54.216 -0.334 RESID 78 (A): CB 18.563 18.563 18.048 0.515 RESID 78 (A): H 8.142 8.142 8.149 -0.007 RESID 80 (S): N 111.423 111.423 112.510 -1.087 RESID 80 (S): CA 59.723 59.723 59.525 0.198 RESID 80 (S): CB 63.648 63.648 63.812 -0.164 RESID 80 (S): H 7.742 7.742 7.770 -0.028 RESID 81 (G): N 111.317 111.317 109.277 2.040 RESID 81 (G): CA 45.430 45.430 45.355 0.075 RESID 81 (G): H 7.562 7.562 7.502 0.060 N HA C CA CB H RESID 5 (P): ----- ----- ----- -0.031 -0.936 ----- RESID 6 (S): -0.695 ----- ----- -0.532 -0.309 0.049 RESID 7 (P): ----- ----- ----- -0.369 -1.181 ----- RESID 8 (N): -0.389 ----- ----- -1.329 -4.273 0.361 RESID 9 (W): -2.154 ----- ----- -2.302 0.797 -1.302 RESID 10 (D): 0.714 ----- ----- 1.488 0.969 -0.206 RESID 11 (A): 3.624 ----- ----- -0.080 0.049 -0.398 RESID 12 (V): 2.039 ----- ----- 0.883 1.225 -0.040 RESID 13 (A): 0.049 ----- ----- -0.403 1.433 0.877 RESID 14 (Q): 5.254 ----- ----- 1.318 -1.101 -0.240 RESID 15 (C): 1.523 ----- ----- 0.162 7.048 -0.710 RESID 16 (E): 1.500 ----- ----- 1.541 -0.637 0.176 RESID 17 (S): -2.323 ----- ----- -0.065 1.512 0.236 RESID 18 (G): 5.126 ----- ----- 0.738 ----- -0.586 RESID 19 (G): -1.833 ----- ----- 0.086 ----- -0.399 RESID 20 (N): -6.255 ----- ----- -3.362 0.799 -1.526 RESID 21 (W): -2.959 ----- ----- -0.185 -1.849 -0.218 RESID 22 (A): 2.457 ----- ----- -0.637 1.263 -0.170 RESID 23 (A): -1.102 ----- ----- 2.065 0.873 -0.606 RESID 24 (N): -0.317 ----- ----- -0.599 -0.983 0.003 RESID 25 (T): 1.513 ----- ----- 0.128 -0.176 1.130 RESID 26 (G): -1.562 ----- ----- 0.448 ----- 0.380 RESID 27 (N): -0.804 ----- ----- 0.228 -0.701 -0.755 RESID 28 (G): 0.650 ----- ----- -0.596 ----- 0.788 RESID 29 (K): -1.373 ----- ----- -0.666 -0.115 -0.278 RESID 30 (Y): -1.847 ----- ----- 0.409 1.999 0.086 RESID 31 (G): 1.779 ----- ----- -1.209 ----- 1.354 RESID 32 (G): 2.718 ----- ----- 0.597 ----- 0.986 RESID 33 (L): -4.928 ----- ----- -0.804 -0.999 -0.011 RESID 34 (Q): -4.296 ----- ----- -1.796 0.933 -0.967 RESID 35 (F): -5.157 ----- ----- 1.413 2.265 -0.210 RESID 36 (K): -6.003 ----- ----- -2.201 0.408 1.258 RESID 37 (P): ----- ----- ----- 0.857 0.332 ----- RESID 39 (T): 1.726 ----- ----- 0.593 1.075 -0.317 RESID 40 (W): -4.005 ----- ----- 0.346 0.642 -0.834 RESID 41 (A): -5.041 ----- ----- -0.975 1.015 -0.462 RESID 42 (A): -1.506 ----- ----- -1.300 -0.898 -0.256 RESID 43 (F): -2.478 ----- ----- 0.672 -0.251 -0.670 RESID 44 (G): -3.379 ----- ----- 1.113 ----- -1.127 RESID 45 (G): 1.782 ----- ----- -1.182 ----- -0.194 RESID 46 (V): 1.417 ----- ----- -1.815 2.283 -0.008 RESID 47 (G): 1.109 ----- ----- -0.107 ----- ----- RESID 48 (N): 0.419 ----- ----- -0.163 -6.106 -0.024 RESID 49 (P): ----- ----- ----- 0.438 0.458 ----- RESID 50 (A): -10.883 ----- ----- -0.865 0.180 0.616 RESID 51 (A): -1.762 ----- ----- -0.832 -0.277 -0.152 RESID 52 (A): -0.104 ----- ----- -2.051 1.483 -0.846 RESID 53 (S): 0.383 ----- ----- -0.133 0.946 0.664 RESID 54 (R): -2.700 ----- ----- -0.715 -0.469 0.085 RESID 55 (E): -2.191 ----- ----- 2.330 -0.476 -0.191 RESID 56 (Q): 2.365 ----- ----- -0.030 0.905 0.377 RESID 57 (Q): -0.184 ----- ----- 2.223 2.031 0.119 RESID 58 (I): 3.805 ----- ----- 1.980 1.494 0.838 RESID 59 (A): -0.593 ----- ----- 0.028 0.046 0.085 RESID 60 (V): -2.148 ----- ----- 0.804 0.964 -0.370 RESID 61 (A): 2.074 ----- ----- 1.051 -1.659 -0.336 RESID 62 (N): -2.401 ----- ----- 0.909 -0.095 0.103 RESID 63 (R): 2.446 ----- ----- 1.666 0.393 -0.076 RESID 64 (V): 0.155 ----- ----- 0.189 0.921 -0.087 RESID 65 (L): 0.754 ----- ----- -1.272 2.525 0.632 RESID 66 (A): -2.857 ----- ----- 0.226 0.772 -0.532 RESID 67 (E): -4.950 ----- ----- -0.651 2.742 -0.475 RESID 68 (Q): -1.406 ----- ----- -0.275 0.102 0.812 RESID 69 (G): 2.628 ----- ----- 1.536 ----- 0.473 RESID 70 (L): 0.205 ----- ----- -2.420 0.124 -0.272 RESID 71 (D): 1.546 ----- ----- 0.789 0.375 -0.641 RESID 72 (A): -1.913 ----- ----- 0.036 -2.717 0.543 RESID 73 (W): 0.828 ----- ----- 2.222 -1.168 0.432 RESID 74 (P): ----- ----- ----- 0.769 0.116 ----- RESID 75 (T): -1.704 ----- ----- 0.293 0.361 -0.234 RESID 76 (C): -3.486 ----- ----- -4.503 11.982 -0.153 RESID 77 (G): -0.239 ----- ----- 3.013 ----- 0.216 RESID 78 (A): 1.372 ----- ----- -0.334 0.515 -0.007 RESID 80 (S): -1.087 ----- ----- 0.198 -0.164 -0.028 RESID 81 (G): 2.040 ----- ----- 0.075 ----- 0.060 DATA CS_STAT_INFO N RMS: 2.887 ppm Count: 71 Average Difference: 0.613 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 76 Average Difference: 0.017 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 2.280 ppm Count: 63 Average Difference: -0.457 +/- 2.252 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 70 Average Difference: 0.061 +/- 0.593 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 109.988 0.217 RESID 4 (G): CA 44.519 44.519 44.164 0.354 RESID 4 (G): H 8.067 8.067 8.452 -0.385 RESID 5 (P): CA 63.030 63.030 62.454 0.576 RESID 5 (P): CB 32.458 32.458 32.965 -0.507 RESID 6 (S): N 116.630 116.630 118.040 -1.410 RESID 6 (S): CA 56.015 56.015 57.010 -0.995 RESID 6 (S): CB 63.363 63.363 63.578 -0.215 RESID 6 (S): H 8.304 8.304 8.384 -0.080 RESID 7 (P): CA 62.430 62.430 62.785 -0.355 RESID 7 (P): CB 30.960 30.960 32.414 -1.454 RESID 8 (N): N 120.122 120.122 120.450 -0.328 RESID 8 (N): CA 50.800 50.800 51.723 -0.923 RESID 8 (N): CB 36.222 36.222 41.082 -4.860 RESID 8 (N): H 8.667 8.667 8.402 0.265 RESID 9 (W): N 123.684 123.684 122.525 1.159 RESID 9 (W): CA 59.215 59.215 61.465 -2.251 RESID 9 (W): CB 30.780 30.780 29.506 1.274 RESID 9 (W): H 7.691 7.691 9.023 -1.332 RESID 10 (D): N 118.132 118.132 117.091 1.041 RESID 10 (D): CA 58.622 58.622 57.235 1.387 RESID 10 (D): CB 40.844 40.844 39.501 1.343 RESID 10 (D): H 8.320 8.320 8.764 -0.444 RESID 11 (A): N 124.299 124.299 120.970 3.329 RESID 11 (A): CA 54.593 54.593 54.890 -0.297 RESID 11 (A): CB 18.681 18.681 18.560 0.121 RESID 11 (A): H 7.395 7.395 8.236 -0.841 RESID 12 (V): N 120.997 120.997 119.249 1.748 RESID 12 (V): CA 66.682 66.682 65.732 0.950 RESID 12 (V): CB 31.481 31.481 30.247 1.234 RESID 12 (V): H 7.464 7.464 7.404 0.060 RESID 13 (A): N 121.205 121.205 121.182 0.023 RESID 13 (A): CA 54.711 54.711 55.234 -0.523 RESID 13 (A): CB 18.918 18.918 17.821 1.097 RESID 13 (A): H 8.523 8.523 7.768 0.755 RESID 14 (Q): N 120.926 120.926 115.615 5.311 RESID 14 (Q): CA 58.978 58.978 57.633 1.345 RESID 14 (Q): CB 27.689 27.689 28.686 -0.997 RESID 14 (Q): H 8.046 8.046 8.467 -0.421 RESID 15 (C): N 118.916 118.916 117.441 1.475 RESID 15 (C): CA 59.334 59.334 60.179 -0.845 RESID 15 (C): CB 35.748 35.748 29.580 6.168 RESID 15 (C): H 7.108 7.108 7.876 -0.768 RESID 16 (E): N 120.227 120.227 120.897 -0.670 RESID 16 (E): CA 58.978 58.978 59.603 -0.625 RESID 16 (E): CB 30.051 30.051 30.005 0.046 RESID 16 (E): H 8.776 8.776 8.592 0.184 RESID 17 (S): N 109.577 109.577 111.911 -2.334 RESID 17 (S): CA 57.771 57.771 58.194 -0.423 RESID 17 (S): CB 66.563 66.563 64.856 1.707 RESID 17 (S): H 8.467 8.467 8.117 0.350 RESID 18 (G): N 113.669 113.669 110.288 3.381 RESID 18 (G): CA 46.652 46.652 45.864 0.788 RESID 18 (G): H 7.598 7.598 8.223 -0.625 RESID 19 (G): N 106.884 106.884 108.051 -1.167 RESID 19 (G): CA 45.467 45.467 45.225 0.242 RESID 19 (G): H 7.476 7.476 7.702 -0.226 RESID 20 (N): N 116.428 116.428 119.676 -3.248 RESID 20 (N): CA 50.445 50.445 52.176 -1.731 RESID 20 (N): CB 38.510 38.510 41.035 -2.525 RESID 20 (N): H 6.580 6.580 8.080 -1.500 RESID 21 (W): N 124.313 124.313 124.193 0.120 RESID 21 (W): CA 60.400 60.400 61.183 -0.783 RESID 21 (W): CB 27.689 27.689 29.420 -1.731 RESID 21 (W): H 8.262 8.262 8.970 -0.708 RESID 22 (A): N 120.192 120.192 118.764 1.428 RESID 22 (A): CA 50.208 50.208 52.940 -2.732 RESID 22 (A): CB 19.037 19.037 18.040 0.997 RESID 22 (A): H 7.668 7.668 8.042 -0.374 RESID 23 (A): N 121.314 121.314 120.497 0.817 RESID 23 (A): CA 54.711 54.711 51.982 2.729 RESID 23 (A): CB 18.701 18.701 17.525 1.176 RESID 23 (A): H 6.929 6.929 7.443 -0.514 RESID 24 (N): N 119.494 119.494 119.567 -0.073 RESID 24 (N): CA 52.459 52.459 53.736 -1.277 RESID 24 (N): CB 37.170 37.170 36.993 0.177 RESID 24 (N): H 8.678 8.678 8.892 -0.214 RESID 25 (T): N 113.697 113.697 109.578 4.119 RESID 25 (T): CA 61.941 61.941 61.928 0.013 RESID 25 (T): CB 69.171 69.171 69.482 -0.311 RESID 25 (T): H 9.174 9.174 8.082 1.092 RESID 26 (G): N 110.554 110.554 112.776 -2.222 RESID 26 (G): CA 45.822 45.822 45.166 0.656 RESID 26 (G): H 8.381 8.381 8.096 0.285 RESID 27 (N): N 118.272 118.272 119.835 -1.563 RESID 27 (N): CA 51.985 51.985 51.688 0.297 RESID 27 (N): CB 37.436 37.436 37.821 -0.385 RESID 27 (N): H 7.718 7.718 8.111 -0.393 RESID 28 (G): N 108.669 108.669 107.599 1.070 RESID 28 (G): CA 45.348 45.348 45.964 -0.616 RESID 28 (G): H 8.287 8.287 7.519 0.768 RESID 29 (K): N 116.881 116.881 119.153 -2.272 RESID 29 (K): CA 54.119 54.119 55.279 -1.160 RESID 29 (K): CB 35.184 35.184 35.479 -0.295 RESID 29 (K): H 7.256 7.256 7.453 -0.197 RESID 30 (Y): N 115.548 115.548 120.143 -4.595 RESID 30 (Y): CA 58.148 58.148 57.497 0.651 RESID 30 (Y): CB 44.163 44.163 41.955 2.208 RESID 30 (Y): H 8.421 8.421 8.247 0.174 RESID 31 (G): N 110.774 110.774 110.674 0.100 RESID 31 (G): CA 44.767 44.767 45.902 -1.135 RESID 31 (G): H 9.969 9.969 8.834 1.135 RESID 32 (G): N 109.262 109.262 107.099 2.163 RESID 32 (G): CA 46.193 46.193 45.151 1.042 RESID 32 (G): H 9.008 9.008 7.844 1.164 RESID 33 (L): N 115.269 115.269 120.350 -5.081 RESID 33 (L): CA 52.815 52.815 52.808 0.007 RESID 33 (L): CB 41.556 41.556 41.573 -0.017 RESID 33 (L): H 7.843 7.843 7.359 0.484 RESID 34 (Q): N 112.176 112.176 117.952 -5.776 RESID 34 (Q): CA 55.304 55.304 57.049 -1.745 RESID 34 (Q): CB 27.333 27.333 27.821 -0.488 RESID 34 (Q): H 7.321 7.321 8.207 -0.886 RESID 35 (F): N 116.246 116.246 120.449 -4.203 RESID 35 (F): CA 59.334 59.334 56.873 2.461 RESID 35 (F): CB 41.793 41.793 39.836 1.958 RESID 35 (F): H 7.708 7.708 7.923 -0.215 RESID 36 (K): N 122.039 122.039 128.080 -6.041 RESID 36 (K): CA 54.711 54.711 56.500 -1.789 RESID 36 (K): CB 32.193 32.193 31.985 0.208 RESID 36 (K): H 9.110 9.110 8.281 0.829 RESID 37 (P): CA 66.626 66.626 65.634 0.992 RESID 37 (P): CB 32.234 32.234 31.955 0.279 RESID 39 (T): N 115.976 115.976 114.781 1.195 RESID 39 (T): CA 65.971 65.971 65.927 0.044 RESID 39 (T): CB 69.550 69.550 68.451 1.099 RESID 39 (T): H 7.046 7.046 7.505 -0.459 RESID 40 (W): N 120.053 120.053 123.318 -3.265 RESID 40 (W): CA 60.163 60.163 59.805 0.358 RESID 40 (W): CB 30.317 30.317 29.490 0.827 RESID 40 (W): H 7.810 7.810 8.189 -0.379 RESID 41 (A): N 117.049 117.049 121.989 -4.940 RESID 41 (A): CA 54.119 54.119 54.986 -0.867 RESID 41 (A): CB 18.800 18.800 17.744 1.056 RESID 41 (A): H 8.117 8.117 8.471 -0.354 RESID 42 (A): N 120.416 120.416 121.885 -1.469 RESID 42 (A): CA 53.408 53.408 54.559 -1.151 RESID 42 (A): CB 18.020 18.020 18.876 -0.856 RESID 42 (A): H 7.678 7.678 7.992 -0.314 RESID 43 (F): N 113.805 113.805 117.835 -4.030 RESID 43 (F): CA 57.911 57.911 56.081 1.831 RESID 43 (F): CB 38.711 38.711 38.848 -0.137 RESID 43 (F): H 7.044 7.044 7.559 -0.515 RESID 44 (G): N 104.034 104.034 108.005 -3.971 RESID 44 (G): CA 45.963 45.963 44.715 1.248 RESID 44 (G): H 7.099 7.099 8.075 -0.976 RESID 45 (G): N 110.240 110.240 108.256 1.984 RESID 45 (G): CA 44.622 44.622 45.636 -1.014 RESID 45 (G): H 8.015 8.015 8.068 -0.053 RESID 46 (V): N 122.532 122.532 120.795 1.737 RESID 46 (V): CA 60.910 60.910 62.883 -1.973 RESID 46 (V): CB 34.444 34.444 31.912 2.532 RESID 46 (V): H 7.854 7.854 7.707 0.147 RESID 47 (G): N 114.605 114.605 113.759 0.846 RESID 47 (G): CA 45.230 45.230 45.651 -0.421 RESID 48 (N): N 121.458 121.458 120.765 0.693 RESID 48 (N): CA 57.494 57.494 58.695 -1.201 RESID 48 (N): CB 31.011 31.011 37.704 -6.693 RESID 48 (N): H 8.500 8.500 8.609 -0.109 RESID 49 (P): CA 64.978 64.978 65.020 -0.042 RESID 49 (P): CB 30.885 30.885 30.705 0.180 RESID 50 (A): N 110.593 110.593 121.232 -10.639 RESID 50 (A): CA 53.171 53.171 54.144 -0.973 RESID 50 (A): CB 18.404 18.404 18.666 -0.262 RESID 50 (A): H 7.787 7.787 7.399 0.388 RESID 51 (A): N 118.962 118.962 120.875 -1.913 RESID 51 (A): CA 51.037 51.037 52.288 -1.250 RESID 51 (A): CB 19.507 19.507 19.752 -0.245 RESID 51 (A): H 7.436 7.436 8.101 -0.665 RESID 52 (A): N 122.852 122.852 122.809 0.043 RESID 52 (A): CA 50.682 50.682 52.169 -1.488 RESID 52 (A): CB 20.654 20.654 19.001 1.653 RESID 52 (A): H 7.080 7.080 8.068 -0.988 RESID 53 (S): N 119.459 119.459 120.313 -0.854 RESID 53 (S): CA 57.437 57.437 58.001 -0.564 RESID 53 (S): CB 64.914 64.914 63.682 1.232 RESID 53 (S): H 8.916 8.916 8.534 0.382 RESID 54 (R): N 122.357 122.357 123.773 -1.416 RESID 54 (R): CA 59.334 59.334 59.148 0.186 RESID 54 (R): CB 29.111 29.111 28.960 0.151 RESID 54 (R): H 8.791 8.791 8.582 0.209 RESID 55 (E): N 114.989 114.989 116.850 -1.861 RESID 55 (E): CA 61.348 61.348 58.898 2.450 RESID 55 (E): CB 28.756 28.756 28.931 -0.175 RESID 55 (E): H 8.214 8.214 8.411 -0.197 RESID 56 (Q): N 121.065 121.065 119.431 1.634 RESID 56 (Q): CA 58.504 58.504 58.477 0.027 RESID 56 (Q): CB 29.704 29.704 28.530 1.174 RESID 56 (Q): H 7.975 7.975 7.543 0.432 RESID 57 (Q): N 120.192 120.192 119.830 0.362 RESID 57 (Q): CA 60.400 60.400 58.511 1.889 RESID 57 (Q): CB 30.178 30.178 28.746 1.432 RESID 57 (Q): H 8.492 8.492 8.422 0.070 RESID 58 (I): N 120.157 120.157 115.970 4.187 RESID 58 (I): CA 65.952 65.952 64.286 1.666 RESID 58 (I): CB 37.747 37.747 36.217 1.530 RESID 58 (I): H 8.347 8.347 7.940 0.407 RESID 59 (A): N 121.345 121.345 122.275 -0.930 RESID 59 (A): CA 55.304 55.304 55.144 0.160 RESID 59 (A): CB 17.970 17.970 17.869 0.101 RESID 59 (A): H 7.657 7.657 7.634 0.023 RESID 60 (V): N 117.152 117.152 118.989 -1.837 RESID 60 (V): CA 66.208 66.208 65.247 0.961 RESID 60 (V): CB 31.481 31.481 30.454 1.027 RESID 60 (V): H 7.144 7.144 7.582 -0.438 RESID 61 (A): N 123.936 123.936 121.778 2.158 RESID 61 (A): CA 56.371 56.371 55.260 1.111 RESID 61 (A): CB 16.482 16.482 18.182 -1.700 RESID 61 (A): H 8.225 8.225 8.660 -0.435 RESID 62 (N): N 114.116 114.116 117.099 -2.983 RESID 62 (N): CA 56.845 56.845 56.502 0.344 RESID 62 (N): CB 38.356 38.356 38.617 -0.261 RESID 62 (N): H 8.500 8.500 8.280 0.220 RESID 63 (R): N 122.173 122.173 119.850 2.323 RESID 63 (R): CA 59.926 59.926 58.270 1.656 RESID 63 (R): CB 30.889 30.889 30.146 0.743 RESID 63 (R): H 7.474 7.474 7.631 -0.157 RESID 64 (V): N 121.659 121.659 121.168 0.491 RESID 64 (V): CA 65.852 65.852 65.837 0.015 RESID 64 (V): CB 31.718 31.718 31.153 0.565 RESID 64 (V): H 8.107 8.107 8.377 -0.270 RESID 65 (L): N 120.681 120.681 120.073 0.608 RESID 65 (L): CA 57.556 57.556 58.836 -1.280 RESID 65 (L): CB 43.333 43.333 40.746 2.587 RESID 65 (L): H 8.948 8.948 8.056 0.892 RESID 66 (A): N 118.509 118.509 121.442 -2.933 RESID 66 (A): CA 54.830 54.830 54.645 0.185 RESID 66 (A): CB 19.155 19.155 18.220 0.935 RESID 66 (A): H 7.390 7.390 7.815 -0.425 RESID 67 (E): N 114.309 114.309 119.499 -5.190 RESID 67 (E): CA 57.700 57.700 58.475 -0.775 RESID 67 (E): CB 32.531 32.531 30.158 2.373 RESID 67 (E): H 7.369 7.369 7.833 -0.464 RESID 68 (Q): N 116.281 116.281 117.650 -1.369 RESID 68 (Q): CA 55.778 55.778 55.472 0.306 RESID 68 (Q): CB 30.889 30.889 30.681 0.208 RESID 68 (Q): H 8.914 8.914 8.156 0.758 RESID 69 (G): N 109.577 109.577 107.051 2.526 RESID 69 (G): CA 45.941 45.941 44.495 1.446 RESID 69 (G): H 8.134 8.134 7.790 0.344 RESID 70 (L): N 121.331 121.331 118.898 2.433 RESID 70 (L): CA 54.522 54.522 57.507 -2.985 RESID 70 (L): CB 41.954 41.954 42.091 -0.137 RESID 70 (L): H 8.519 8.519 8.582 -0.063 RESID 71 (D): N 120.681 120.681 120.721 -0.040 RESID 71 (D): CA 57.082 57.082 56.009 1.073 RESID 71 (D): CB 40.844 40.844 39.961 0.883 RESID 71 (D): H 7.718 7.718 8.627 -0.909 RESID 72 (A): N 119.110 119.110 121.749 -2.639 RESID 72 (A): CA 53.289 53.289 53.388 -0.099 RESID 72 (A): CB 15.885 15.885 18.933 -3.048 RESID 72 (A): H 8.009 8.009 7.408 0.601 RESID 73 (W): N 117.503 117.503 119.183 -1.680 RESID 73 (W): CA 56.963 56.963 55.105 1.858 RESID 73 (W): CB 28.163 28.163 29.566 -1.403 RESID 73 (W): H 7.791 7.791 7.902 -0.111 RESID 74 (P): CA 65.586 65.586 63.700 1.886 RESID 74 (P): CB 32.234 32.234 32.157 0.077 RESID 75 (T): N 111.008 111.008 109.330 1.678 RESID 75 (T): CA 63.482 63.482 63.793 -0.311 RESID 75 (T): CB 68.815 68.815 68.293 0.522 RESID 75 (T): H 8.197 8.197 8.180 0.017 RESID 76 (C): N 119.131 119.131 124.214 -5.083 RESID 76 (C): CA 54.853 54.853 57.830 -2.977 RESID 76 (C): CB 39.280 39.280 24.623 14.656 RESID 76 (C): H 8.144 8.144 8.193 -0.049 RESID 77 (G): N 110.834 110.834 111.049 -0.215 RESID 77 (G): CA 48.430 48.430 44.121 4.309 RESID 77 (G): H 8.774 8.774 8.252 0.522 RESID 78 (A): N 123.300 123.300 123.807 -0.507 RESID 78 (A): CA 53.882 53.882 54.454 -0.572 RESID 78 (A): CB 18.563 18.563 18.152 0.411 RESID 78 (A): H 8.142 8.142 7.407 0.735 RESID 80 (S): N 111.423 111.423 111.861 -0.438 RESID 80 (S): CA 59.723 59.723 58.235 1.488 RESID 80 (S): CB 63.648 63.648 64.176 -0.528 RESID 80 (S): H 7.742 7.742 7.711 0.031 RESID 81 (G): N 111.317 111.317 111.169 0.148 RESID 81 (G): CA 45.430 45.430 45.404 0.026 RESID 81 (G): H 7.562 7.562 7.424 0.138 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.576 -0.507 ----- RESID 6 (S): -1.410 ----- ----- -0.995 -0.215 -0.080 RESID 7 (P): ----- ----- ----- -0.355 -1.454 ----- RESID 8 (N): -0.328 ----- ----- -0.923 -4.860 0.265 RESID 9 (W): 1.159 ----- ----- -2.251 1.274 -1.332 RESID 10 (D): 1.041 ----- ----- 1.387 1.343 -0.444 RESID 11 (A): 3.329 ----- ----- -0.297 0.121 -0.841 RESID 12 (V): 1.748 ----- ----- 0.950 1.234 0.060 RESID 13 (A): 0.023 ----- ----- -0.523 1.097 0.755 RESID 14 (Q): 5.311 ----- ----- 1.345 -0.997 -0.421 RESID 15 (C): 1.475 ----- ----- -0.845 6.168 -0.768 RESID 16 (E): -0.670 ----- ----- -0.625 0.046 0.184 RESID 17 (S): -2.334 ----- ----- -0.423 1.707 0.350 RESID 18 (G): 3.381 ----- ----- 0.788 ----- -0.625 RESID 19 (G): -1.167 ----- ----- 0.242 ----- -0.226 RESID 20 (N): -3.248 ----- ----- -1.731 -2.525 -1.500 RESID 21 (W): 0.120 ----- ----- -0.783 -1.731 -0.708 RESID 22 (A): 1.428 ----- ----- -2.732 0.997 -0.374 RESID 23 (A): 0.817 ----- ----- 2.729 1.176 -0.514 RESID 24 (N): -0.073 ----- ----- -1.277 0.177 -0.214 RESID 25 (T): 4.119 ----- ----- 0.013 -0.311 1.092 RESID 26 (G): -2.222 ----- ----- 0.656 ----- 0.285 RESID 27 (N): -1.563 ----- ----- 0.297 -0.385 -0.393 RESID 28 (G): 1.070 ----- ----- -0.616 ----- 0.768 RESID 29 (K): -2.272 ----- ----- -1.160 -0.295 -0.197 RESID 30 (Y): -4.595 ----- ----- 0.651 2.208 0.174 RESID 31 (G): 0.100 ----- ----- -1.135 ----- 1.135 RESID 32 (G): 2.163 ----- ----- 1.042 ----- 1.164 RESID 33 (L): -5.081 ----- ----- 0.007 -0.017 0.484 RESID 34 (Q): -5.776 ----- ----- -1.745 -0.488 -0.886 RESID 35 (F): -4.203 ----- ----- 2.461 1.958 -0.215 RESID 36 (K): -6.041 ----- ----- -1.789 0.208 0.829 RESID 37 (P): ----- ----- ----- 0.992 0.279 ----- RESID 39 (T): 1.195 ----- ----- 0.044 1.099 -0.459 RESID 40 (W): -3.265 ----- ----- 0.358 0.827 -0.379 RESID 41 (A): -4.940 ----- ----- -0.867 1.056 -0.354 RESID 42 (A): -1.469 ----- ----- -1.151 -0.856 -0.314 RESID 43 (F): -4.030 ----- ----- 1.831 -0.137 -0.515 RESID 44 (G): -3.971 ----- ----- 1.248 ----- -0.976 RESID 45 (G): 1.984 ----- ----- -1.014 ----- -0.053 RESID 46 (V): 1.737 ----- ----- -1.973 2.532 0.147 RESID 47 (G): 0.846 ----- ----- -0.421 ----- ----- RESID 48 (N): 0.693 ----- ----- -1.201 -6.693 -0.109 RESID 49 (P): ----- ----- ----- -0.042 0.180 ----- RESID 50 (A): -10.639 ----- ----- -0.973 -0.262 0.388 RESID 51 (A): -1.913 ----- ----- -1.250 -0.245 -0.665 RESID 52 (A): 0.043 ----- ----- -1.488 1.653 -0.988 RESID 53 (S): -0.854 ----- ----- -0.564 1.232 0.382 RESID 54 (R): -1.416 ----- ----- 0.186 0.151 0.209 RESID 55 (E): -1.861 ----- ----- 2.450 -0.175 -0.197 RESID 56 (Q): 1.634 ----- ----- 0.027 1.174 0.432 RESID 57 (Q): 0.362 ----- ----- 1.889 1.432 0.070 RESID 58 (I): 4.187 ----- ----- 1.666 1.530 0.407 RESID 59 (A): -0.930 ----- ----- 0.160 0.101 0.023 RESID 60 (V): -1.837 ----- ----- 0.961 1.027 -0.438 RESID 61 (A): 2.158 ----- ----- 1.111 -1.700 -0.435 RESID 62 (N): -2.983 ----- ----- 0.344 -0.261 0.220 RESID 63 (R): 2.323 ----- ----- 1.656 0.743 -0.157 RESID 64 (V): 0.491 ----- ----- 0.015 0.565 -0.270 RESID 65 (L): 0.608 ----- ----- -1.280 2.587 0.892 RESID 66 (A): -2.933 ----- ----- 0.185 0.935 -0.425 RESID 67 (E): -5.190 ----- ----- -0.775 2.373 -0.464 RESID 68 (Q): -1.369 ----- ----- 0.306 0.208 0.758 RESID 69 (G): 2.526 ----- ----- 1.446 ----- 0.344 RESID 70 (L): 2.433 ----- ----- -2.985 -0.137 -0.063 RESID 71 (D): -0.040 ----- ----- 1.073 0.883 -0.909 RESID 72 (A): -2.639 ----- ----- -0.099 -3.048 0.601 RESID 73 (W): -1.680 ----- ----- 1.858 -1.403 -0.111 RESID 74 (P): ----- ----- ----- 1.886 0.077 ----- RESID 75 (T): 1.678 ----- ----- -0.311 0.522 0.017 RESID 76 (C): -5.083 ----- ----- -2.977 14.656 -0.049 RESID 77 (G): -0.215 ----- ----- 4.309 ----- 0.522 RESID 78 (A): -0.507 ----- ----- -0.572 0.411 0.735 RESID 80 (S): -0.438 ----- ----- 1.488 -0.528 0.031 RESID 81 (G): 0.148 ----- ----- 0.026 ----- 0.138 DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 71 Average Difference: 0.685 +/- 2.809 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 76 Average Difference: -0.011 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 2.539 ppm Count: 63 Average Difference: -0.456 +/- 2.518 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 70 Average Difference: 0.066 +/- 0.573 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 112.853 -2.648 RESID 4 (G): CA 44.519 44.519 44.387 0.132 RESID 4 (G): H 8.067 8.067 8.518 -0.451 RESID 5 (P): CA 63.030 63.030 62.561 0.469 RESID 5 (P): CB 32.458 32.458 32.568 -0.110 RESID 6 (S): N 116.630 116.630 117.652 -1.022 RESID 6 (S): CA 56.015 56.015 56.875 -0.860 RESID 6 (S): CB 63.363 63.363 63.672 -0.309 RESID 6 (S): H 8.304 8.304 8.328 -0.024 RESID 7 (P): CA 62.430 62.430 62.732 -0.302 RESID 7 (P): CB 30.960 30.960 32.131 -1.171 RESID 8 (N): N 120.122 120.122 121.289 -1.167 RESID 8 (N): CA 50.800 50.800 52.460 -1.660 RESID 8 (N): CB 36.222 36.222 39.336 -3.114 RESID 8 (N): H 8.667 8.667 8.598 0.069 RESID 9 (W): N 123.684 123.684 125.388 -1.704 RESID 9 (W): CA 59.215 59.215 61.349 -2.134 RESID 9 (W): CB 30.780 30.780 29.792 0.988 RESID 9 (W): H 7.691 7.691 8.754 -1.063 RESID 10 (D): N 118.132 118.132 118.685 -0.553 RESID 10 (D): CA 58.622 58.622 57.613 1.009 RESID 10 (D): CB 40.844 40.844 40.441 0.403 RESID 10 (D): H 8.320 8.320 8.574 -0.254 RESID 11 (A): N 124.299 124.299 121.819 2.480 RESID 11 (A): CA 54.593 54.593 54.761 -0.168 RESID 11 (A): CB 18.681 18.681 18.457 0.224 RESID 11 (A): H 7.395 7.395 7.659 -0.264 RESID 12 (V): N 120.997 120.997 118.602 2.395 RESID 12 (V): CA 66.682 66.682 66.207 0.475 RESID 12 (V): CB 31.481 31.481 30.310 1.171 RESID 12 (V): H 7.464 7.464 7.939 -0.475 RESID 13 (A): N 121.205 121.205 121.348 -0.143 RESID 13 (A): CA 54.711 54.711 55.271 -0.560 RESID 13 (A): CB 18.918 18.918 17.731 1.187 RESID 13 (A): H 8.523 8.523 7.966 0.557 RESID 14 (Q): N 120.926 120.926 115.824 5.102 RESID 14 (Q): CA 58.978 58.978 57.782 1.196 RESID 14 (Q): CB 27.689 27.689 28.634 -0.945 RESID 14 (Q): H 8.046 8.046 8.057 -0.011 RESID 15 (C): N 118.916 118.916 116.853 2.063 RESID 15 (C): CA 59.334 59.334 59.317 0.017 RESID 15 (C): CB 35.748 35.748 28.717 7.031 RESID 15 (C): H 7.108 7.108 7.583 -0.475 RESID 16 (E): N 120.227 120.227 118.938 1.289 RESID 16 (E): CA 58.978 58.978 57.937 1.041 RESID 16 (E): CB 30.051 30.051 31.422 -1.371 RESID 16 (E): H 8.776 8.776 8.422 0.354 RESID 17 (S): N 109.577 109.577 111.699 -2.122 RESID 17 (S): CA 57.771 57.771 58.197 -0.425 RESID 17 (S): CB 66.563 66.563 65.708 0.855 RESID 17 (S): H 8.467 8.467 8.393 0.074 RESID 18 (G): N 113.669 113.669 110.676 2.993 RESID 18 (G): CA 46.652 46.652 45.684 0.968 RESID 18 (G): H 7.598 7.598 8.204 -0.606 RESID 19 (G): N 106.884 106.884 107.902 -1.018 RESID 19 (G): CA 45.467 45.467 45.668 -0.201 RESID 19 (G): H 7.476 7.476 8.105 -0.629 RESID 20 (N): N 116.428 116.428 123.035 -6.607 RESID 20 (N): CA 50.445 50.445 54.034 -3.589 RESID 20 (N): CB 38.510 38.510 37.499 1.011 RESID 20 (N): H 6.580 6.580 8.457 -1.877 RESID 21 (W): N 124.313 124.313 127.472 -3.159 RESID 21 (W): CA 60.400 60.400 61.266 -0.866 RESID 21 (W): CB 27.689 27.689 29.230 -1.541 RESID 21 (W): H 8.262 8.262 8.372 -0.110 RESID 22 (A): N 120.192 120.192 117.874 2.318 RESID 22 (A): CA 50.208 50.208 52.164 -1.956 RESID 22 (A): CB 19.037 19.037 17.658 1.379 RESID 22 (A): H 7.668 7.668 8.083 -0.415 RESID 23 (A): N 121.314 121.314 121.442 -0.128 RESID 23 (A): CA 54.711 54.711 52.392 2.319 RESID 23 (A): CB 18.701 18.701 17.292 1.409 RESID 23 (A): H 6.929 6.929 7.343 -0.414 RESID 24 (N): N 119.494 119.494 119.842 -0.348 RESID 24 (N): CA 52.459 52.459 53.361 -0.902 RESID 24 (N): CB 37.170 37.170 37.639 -0.469 RESID 24 (N): H 8.678 8.678 8.819 -0.141 RESID 25 (T): N 113.697 113.697 112.260 1.437 RESID 25 (T): CA 61.941 61.941 61.977 -0.036 RESID 25 (T): CB 69.171 69.171 69.580 -0.409 RESID 25 (T): H 9.174 9.174 8.080 1.094 RESID 26 (G): N 110.554 110.554 112.147 -1.593 RESID 26 (G): CA 45.822 45.822 45.433 0.389 RESID 26 (G): H 8.381 8.381 7.968 0.413 RESID 27 (N): N 118.272 118.272 118.758 -0.486 RESID 27 (N): CA 51.985 51.985 52.689 -0.704 RESID 27 (N): CB 37.436 37.436 37.886 -0.450 RESID 27 (N): H 7.718 7.718 8.434 -0.716 RESID 28 (G): N 108.669 108.669 107.635 1.034 RESID 28 (G): CA 45.348 45.348 45.849 -0.501 RESID 28 (G): H 8.287 8.287 7.799 0.488 RESID 29 (K): N 116.881 116.881 118.866 -1.985 RESID 29 (K): CA 54.119 54.119 55.379 -1.260 RESID 29 (K): CB 35.184 35.184 35.441 -0.257 RESID 29 (K): H 7.256 7.256 7.567 -0.311 RESID 30 (Y): N 115.548 115.548 118.026 -2.478 RESID 30 (Y): CA 58.148 58.148 57.745 0.403 RESID 30 (Y): CB 44.163 44.163 42.353 1.810 RESID 30 (Y): H 8.421 8.421 8.393 0.028 RESID 31 (G): N 110.774 110.774 110.947 -0.173 RESID 31 (G): CA 44.767 44.767 45.739 -0.972 RESID 31 (G): H 9.969 9.969 9.193 0.776 RESID 32 (G): N 109.262 109.262 106.035 3.227 RESID 32 (G): CA 46.193 46.193 45.388 0.805 RESID 32 (G): H 9.008 9.008 8.233 0.775 RESID 33 (L): N 115.269 115.269 119.946 -4.677 RESID 33 (L): CA 52.815 52.815 53.392 -0.577 RESID 33 (L): CB 41.556 41.556 42.806 -1.250 RESID 33 (L): H 7.843 7.843 8.031 -0.188 RESID 34 (Q): N 112.176 112.176 118.317 -6.141 RESID 34 (Q): CA 55.304 55.304 56.940 -1.636 RESID 34 (Q): CB 27.333 27.333 27.822 -0.489 RESID 34 (Q): H 7.321 7.321 8.170 -0.849 RESID 35 (F): N 116.246 116.246 119.768 -3.522 RESID 35 (F): CA 59.334 59.334 57.441 1.893 RESID 35 (F): CB 41.793 41.793 40.026 1.767 RESID 35 (F): H 7.708 7.708 8.027 -0.319 RESID 36 (K): N 122.039 122.039 127.558 -5.519 RESID 36 (K): CA 54.711 54.711 56.421 -1.710 RESID 36 (K): CB 32.193 32.193 31.957 0.236 RESID 36 (K): H 9.110 9.110 8.385 0.725 RESID 37 (P): CA 66.626 66.626 65.848 0.778 RESID 37 (P): CB 32.234 32.234 31.921 0.314 RESID 39 (T): N 115.976 115.976 114.135 1.841 RESID 39 (T): CA 65.971 65.971 65.199 0.772 RESID 39 (T): CB 69.550 69.550 68.517 1.033 RESID 39 (T): H 7.046 7.046 7.400 -0.354 RESID 40 (W): N 120.053 120.053 124.042 -3.989 RESID 40 (W): CA 60.163 60.163 59.773 0.390 RESID 40 (W): CB 30.317 30.317 29.543 0.774 RESID 40 (W): H 7.810 7.810 8.505 -0.695 RESID 41 (A): N 117.049 117.049 121.955 -4.906 RESID 41 (A): CA 54.119 54.119 54.990 -0.871 RESID 41 (A): CB 18.800 18.800 17.736 1.064 RESID 41 (A): H 8.117 8.117 8.319 -0.202 RESID 42 (A): N 120.416 120.416 121.844 -1.428 RESID 42 (A): CA 53.408 53.408 54.596 -1.188 RESID 42 (A): CB 18.020 18.020 18.862 -0.842 RESID 42 (A): H 7.678 7.678 7.865 -0.187 RESID 43 (F): N 113.805 113.805 117.732 -3.927 RESID 43 (F): CA 57.911 57.911 57.137 0.774 RESID 43 (F): CB 38.711 38.711 39.006 -0.295 RESID 43 (F): H 7.044 7.044 7.499 -0.455 RESID 44 (G): N 104.034 104.034 107.394 -3.360 RESID 44 (G): CA 45.963 45.963 44.983 0.980 RESID 44 (G): H 7.099 7.099 8.071 -0.972 RESID 45 (G): N 110.240 110.240 108.134 2.106 RESID 45 (G): CA 44.622 44.622 45.715 -1.093 RESID 45 (G): H 8.015 8.015 8.165 -0.150 RESID 46 (V): N 122.532 122.532 119.681 2.851 RESID 46 (V): CA 60.910 60.910 61.939 -1.029 RESID 46 (V): CB 34.444 34.444 33.031 1.413 RESID 46 (V): H 7.854 7.854 7.649 0.205 RESID 47 (G): N 114.605 114.605 114.200 0.405 RESID 47 (G): CA 45.230 45.230 46.023 -0.793 RESID 48 (N): N 121.458 121.458 121.004 0.454 RESID 48 (N): CA 57.494 57.494 57.915 -0.421 RESID 48 (N): CB 31.011 31.011 37.326 -6.315 RESID 48 (N): H 8.500 8.500 8.520 -0.020 RESID 49 (P): CA 64.978 64.978 64.961 0.017 RESID 49 (P): CB 30.885 30.885 30.608 0.277 RESID 50 (A): N 110.593 110.593 121.368 -10.775 RESID 50 (A): CA 53.171 53.171 54.182 -1.011 RESID 50 (A): CB 18.404 18.404 18.644 -0.240 RESID 50 (A): H 7.787 7.787 7.433 0.354 RESID 51 (A): N 118.962 118.962 120.982 -2.020 RESID 51 (A): CA 51.037 51.037 52.229 -1.192 RESID 51 (A): CB 19.507 19.507 19.766 -0.259 RESID 51 (A): H 7.436 7.436 8.085 -0.649 RESID 52 (A): N 122.852 122.852 122.642 0.210 RESID 52 (A): CA 50.682 50.682 52.210 -1.528 RESID 52 (A): CB 20.654 20.654 18.982 1.672 RESID 52 (A): H 7.080 7.080 8.012 -0.932 RESID 53 (S): N 119.459 119.459 120.858 -1.399 RESID 53 (S): CA 57.437 57.437 58.289 -0.852 RESID 53 (S): CB 64.914 64.914 63.804 1.110 RESID 53 (S): H 8.916 8.916 8.305 0.611 RESID 54 (R): N 122.357 122.357 123.333 -0.976 RESID 54 (R): CA 59.334 59.334 59.806 -0.472 RESID 54 (R): CB 29.111 29.111 29.209 -0.098 RESID 54 (R): H 8.791 8.791 8.600 0.191 RESID 55 (E): N 114.989 114.989 117.679 -2.690 RESID 55 (E): CA 61.348 61.348 59.507 1.841 RESID 55 (E): CB 28.756 28.756 29.057 -0.301 RESID 55 (E): H 8.214 8.214 8.464 -0.250 RESID 56 (Q): N 121.065 121.065 119.535 1.530 RESID 56 (Q): CA 58.504 58.504 58.662 -0.158 RESID 56 (Q): CB 29.704 29.704 28.542 1.162 RESID 56 (Q): H 7.975 7.975 7.568 0.407 RESID 57 (Q): N 120.192 120.192 119.569 0.623 RESID 57 (Q): CA 60.400 60.400 58.416 1.984 RESID 57 (Q): CB 30.178 30.178 28.738 1.440 RESID 57 (Q): H 8.492 8.492 8.382 0.110 RESID 58 (I): N 120.157 120.157 116.962 3.195 RESID 58 (I): CA 65.952 65.952 64.189 1.762 RESID 58 (I): CB 37.747 37.747 36.316 1.431 RESID 58 (I): H 8.347 8.347 7.984 0.363 RESID 59 (A): N 121.345 121.345 122.339 -0.994 RESID 59 (A): CA 55.304 55.304 55.395 -0.091 RESID 59 (A): CB 17.970 17.970 17.938 0.032 RESID 59 (A): H 7.657 7.657 7.919 -0.262 RESID 60 (V): N 117.152 117.152 118.822 -1.670 RESID 60 (V): CA 66.208 66.208 65.265 0.943 RESID 60 (V): CB 31.481 31.481 30.421 1.060 RESID 60 (V): H 7.144 7.144 7.503 -0.359 RESID 61 (A): N 123.936 123.936 121.948 1.988 RESID 61 (A): CA 56.371 56.371 55.293 1.078 RESID 61 (A): CB 16.482 16.482 18.114 -1.632 RESID 61 (A): H 8.225 8.225 8.602 -0.377 RESID 62 (N): N 114.116 114.116 117.096 -2.980 RESID 62 (N): CA 56.845 56.845 56.696 0.149 RESID 62 (N): CB 38.356 38.356 38.557 -0.202 RESID 62 (N): H 8.500 8.500 8.445 0.055 RESID 63 (R): N 122.173 122.173 119.757 2.416 RESID 63 (R): CA 59.926 59.926 58.733 1.193 RESID 63 (R): CB 30.889 30.889 30.431 0.458 RESID 63 (R): H 7.474 7.474 7.542 -0.068 RESID 64 (V): N 121.659 121.659 121.074 0.585 RESID 64 (V): CA 65.852 65.852 65.927 -0.075 RESID 64 (V): CB 31.718 31.718 31.063 0.655 RESID 64 (V): H 8.107 8.107 8.361 -0.254 RESID 65 (L): N 120.681 120.681 119.862 0.819 RESID 65 (L): CA 57.556 57.556 58.972 -1.416 RESID 65 (L): CB 43.333 43.333 40.983 2.350 RESID 65 (L): H 8.948 8.948 8.258 0.690 RESID 66 (A): N 118.509 118.509 121.304 -2.795 RESID 66 (A): CA 54.830 54.830 54.465 0.365 RESID 66 (A): CB 19.155 19.155 18.286 0.869 RESID 66 (A): H 7.390 7.390 7.844 -0.454 RESID 67 (E): N 114.309 114.309 118.817 -4.508 RESID 67 (E): CA 57.700 57.700 58.582 -0.882 RESID 67 (E): CB 32.531 32.531 30.079 2.452 RESID 67 (E): H 7.369 7.369 7.827 -0.458 RESID 68 (Q): N 116.281 116.281 116.624 -0.343 RESID 68 (Q): CA 55.778 55.778 55.958 -0.180 RESID 68 (Q): CB 30.889 30.889 31.598 -0.709 RESID 68 (Q): H 8.914 8.914 7.993 0.921 RESID 69 (G): N 109.577 109.577 107.639 1.938 RESID 69 (G): CA 45.941 45.941 44.706 1.235 RESID 69 (G): H 8.134 8.134 7.642 0.492 RESID 70 (L): N 121.331 121.331 116.162 5.169 RESID 70 (L): CA 54.522 54.522 56.317 -1.795 RESID 70 (L): CB 41.954 41.954 41.975 -0.021 RESID 70 (L): H 8.519 8.519 8.353 0.166 RESID 71 (D): N 120.681 120.681 120.943 -0.262 RESID 71 (D): CA 57.082 57.082 55.169 1.913 RESID 71 (D): CB 40.844 40.844 40.529 0.316 RESID 71 (D): H 7.718 7.718 8.041 -0.323 RESID 72 (A): N 119.110 119.110 122.967 -3.857 RESID 72 (A): CA 53.289 53.289 53.362 -0.073 RESID 72 (A): CB 15.885 15.885 18.451 -2.567 RESID 72 (A): H 8.009 8.009 8.286 -0.277 RESID 73 (W): N 117.503 117.503 119.556 -2.053 RESID 73 (W): CA 56.963 56.963 55.120 1.843 RESID 73 (W): CB 28.163 28.163 28.380 -0.217 RESID 73 (W): H 7.791 7.791 8.163 -0.372 RESID 74 (P): CA 65.586 65.586 63.946 1.640 RESID 74 (P): CB 32.234 32.234 31.984 0.250 RESID 75 (T): N 111.008 111.008 107.510 3.498 RESID 75 (T): CA 63.482 63.482 63.624 -0.142 RESID 75 (T): CB 68.815 68.815 68.569 0.246 RESID 75 (T): H 8.197 8.197 8.481 -0.284 RESID 76 (C): N 119.131 119.131 119.706 -0.575 RESID 76 (C): CA 54.853 54.853 59.052 -4.199 RESID 76 (C): CB 39.280 39.280 27.907 11.373 RESID 76 (C): H 8.144 8.144 7.850 0.294 RESID 77 (G): N 110.834 110.834 106.892 3.942 RESID 77 (G): CA 48.430 48.430 44.306 4.124 RESID 77 (G): H 8.774 8.774 7.824 0.950 RESID 78 (A): N 123.300 123.300 125.577 -2.277 RESID 78 (A): CA 53.882 53.882 53.664 0.218 RESID 78 (A): CB 18.563 18.563 17.151 1.412 RESID 78 (A): H 8.142 8.142 7.913 0.229 RESID 80 (S): N 111.423 111.423 111.798 -0.375 RESID 80 (S): CA 59.723 59.723 58.163 1.560 RESID 80 (S): CB 63.648 63.648 64.610 -0.962 RESID 80 (S): H 7.742 7.742 7.886 -0.144 RESID 81 (G): N 111.317 111.317 110.917 0.400 RESID 81 (G): CA 45.430 45.430 46.161 -0.731 RESID 81 (G): H 7.562 7.562 7.874 -0.312 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.469 -0.110 ----- RESID 6 (S): -1.022 ----- ----- -0.860 -0.309 -0.024 RESID 7 (P): ----- ----- ----- -0.302 -1.171 ----- RESID 8 (N): -1.167 ----- ----- -1.660 -3.114 0.069 RESID 9 (W): -1.704 ----- ----- -2.134 0.988 -1.063 RESID 10 (D): -0.553 ----- ----- 1.009 0.403 -0.254 RESID 11 (A): 2.480 ----- ----- -0.168 0.224 -0.264 RESID 12 (V): 2.395 ----- ----- 0.475 1.171 -0.475 RESID 13 (A): -0.143 ----- ----- -0.560 1.187 0.557 RESID 14 (Q): 5.102 ----- ----- 1.196 -0.945 -0.011 RESID 15 (C): 2.063 ----- ----- 0.017 7.031 -0.475 RESID 16 (E): 1.289 ----- ----- 1.041 -1.371 0.354 RESID 17 (S): -2.122 ----- ----- -0.425 0.855 0.074 RESID 18 (G): 2.993 ----- ----- 0.968 ----- -0.606 RESID 19 (G): -1.018 ----- ----- -0.201 ----- -0.629 RESID 20 (N): -6.607 ----- ----- -3.589 1.011 -1.877 RESID 21 (W): -3.159 ----- ----- -0.866 -1.541 -0.110 RESID 22 (A): 2.318 ----- ----- -1.956 1.379 -0.415 RESID 23 (A): -0.128 ----- ----- 2.319 1.409 -0.414 RESID 24 (N): -0.348 ----- ----- -0.902 -0.469 -0.141 RESID 25 (T): 1.437 ----- ----- -0.036 -0.409 1.094 RESID 26 (G): -1.593 ----- ----- 0.389 ----- 0.413 RESID 27 (N): -0.486 ----- ----- -0.704 -0.450 -0.716 RESID 28 (G): 1.034 ----- ----- -0.501 ----- 0.488 RESID 29 (K): -1.985 ----- ----- -1.260 -0.257 -0.311 RESID 30 (Y): -2.478 ----- ----- 0.403 1.810 0.028 RESID 31 (G): -0.173 ----- ----- -0.972 ----- 0.776 RESID 32 (G): 3.227 ----- ----- 0.805 ----- 0.775 RESID 33 (L): -4.677 ----- ----- -0.577 -1.250 -0.188 RESID 34 (Q): -6.141 ----- ----- -1.636 -0.489 -0.849 RESID 35 (F): -3.522 ----- ----- 1.893 1.767 -0.319 RESID 36 (K): -5.519 ----- ----- -1.710 0.236 0.725 RESID 37 (P): ----- ----- ----- 0.778 0.314 ----- RESID 39 (T): 1.841 ----- ----- 0.772 1.033 -0.354 RESID 40 (W): -3.989 ----- ----- 0.390 0.774 -0.695 RESID 41 (A): -4.906 ----- ----- -0.871 1.064 -0.202 RESID 42 (A): -1.428 ----- ----- -1.188 -0.842 -0.187 RESID 43 (F): -3.927 ----- ----- 0.774 -0.295 -0.455 RESID 44 (G): -3.360 ----- ----- 0.980 ----- -0.972 RESID 45 (G): 2.106 ----- ----- -1.093 ----- -0.150 RESID 46 (V): 2.851 ----- ----- -1.029 1.413 0.205 RESID 47 (G): 0.405 ----- ----- -0.793 ----- ----- RESID 48 (N): 0.454 ----- ----- -0.421 -6.315 -0.020 RESID 49 (P): ----- ----- ----- 0.017 0.277 ----- RESID 50 (A): -10.775 ----- ----- -1.011 -0.240 0.354 RESID 51 (A): -2.020 ----- ----- -1.192 -0.259 -0.649 RESID 52 (A): 0.210 ----- ----- -1.528 1.672 -0.932 RESID 53 (S): -1.399 ----- ----- -0.852 1.110 0.611 RESID 54 (R): -0.976 ----- ----- -0.472 -0.098 0.191 RESID 55 (E): -2.690 ----- ----- 1.841 -0.301 -0.250 RESID 56 (Q): 1.530 ----- ----- -0.158 1.162 0.407 RESID 57 (Q): 0.623 ----- ----- 1.984 1.440 0.110 RESID 58 (I): 3.195 ----- ----- 1.762 1.431 0.363 RESID 59 (A): -0.994 ----- ----- -0.091 0.032 -0.262 RESID 60 (V): -1.670 ----- ----- 0.943 1.060 -0.359 RESID 61 (A): 1.988 ----- ----- 1.078 -1.632 -0.377 RESID 62 (N): -2.980 ----- ----- 0.149 -0.202 0.055 RESID 63 (R): 2.416 ----- ----- 1.193 0.458 -0.068 RESID 64 (V): 0.585 ----- ----- -0.075 0.655 -0.254 RESID 65 (L): 0.819 ----- ----- -1.416 2.350 0.690 RESID 66 (A): -2.795 ----- ----- 0.365 0.869 -0.454 RESID 67 (E): -4.508 ----- ----- -0.882 2.452 -0.458 RESID 68 (Q): -0.343 ----- ----- -0.180 -0.709 0.921 RESID 69 (G): 1.938 ----- ----- 1.235 ----- 0.492 RESID 70 (L): 5.169 ----- ----- -1.795 -0.021 0.166 RESID 71 (D): -0.262 ----- ----- 1.913 0.316 -0.323 RESID 72 (A): -3.857 ----- ----- -0.073 -2.567 -0.277 RESID 73 (W): -2.053 ----- ----- 1.843 -0.217 -0.372 RESID 74 (P): ----- ----- ----- 1.640 0.250 ----- RESID 75 (T): 3.498 ----- ----- -0.142 0.246 -0.284 RESID 76 (C): -0.575 ----- ----- -4.199 11.373 0.294 RESID 77 (G): 3.942 ----- ----- 4.124 ----- 0.950 RESID 78 (A): -2.277 ----- ----- 0.218 1.412 0.229 RESID 80 (S): -0.375 ----- ----- 1.560 -0.962 -0.144 RESID 81 (G): 0.400 ----- ----- -0.731 ----- -0.312 DATA CS_STAT_INFO N RMS: 2.961 ppm Count: 71 Average Difference: 0.663 +/- 2.906 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 76 Average Difference: 0.060 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 2.168 ppm Count: 63 Average Difference: -0.414 +/- 2.145 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 70 Average Difference: 0.100 +/- 0.528 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 109.609 0.596 RESID 4 (G): CA 44.519 44.519 44.752 -0.233 RESID 4 (G): H 8.067 8.067 8.783 -0.716 RESID 5 (P): CA 63.030 63.030 62.689 0.341 RESID 5 (P): CB 32.458 32.458 32.448 0.010 RESID 6 (S): N 116.630 116.630 116.556 0.074 RESID 6 (S): CA 56.015 56.015 57.823 -1.808 RESID 6 (S): CB 63.363 63.363 63.210 0.153 RESID 6 (S): H 8.304 8.304 8.283 0.021 RESID 7 (P): CA 62.430 62.430 62.995 -0.565 RESID 7 (P): CB 30.960 30.960 32.181 -1.221 RESID 8 (N): N 120.122 120.122 119.588 0.534 RESID 8 (N): CA 50.800 50.800 52.330 -1.530 RESID 8 (N): CB 36.222 36.222 40.578 -4.356 RESID 8 (N): H 8.667 8.667 8.467 0.200 RESID 9 (W): N 123.684 123.684 127.456 -3.772 RESID 9 (W): CA 59.215 59.215 60.930 -1.715 RESID 9 (W): CB 30.780 30.780 29.914 0.866 RESID 9 (W): H 7.691 7.691 9.186 -1.495 RESID 10 (D): N 118.132 118.132 119.228 -1.096 RESID 10 (D): CA 58.622 58.622 57.313 1.309 RESID 10 (D): CB 40.844 40.844 40.670 0.174 RESID 10 (D): H 8.320 8.320 8.559 -0.239 RESID 11 (A): N 124.299 124.299 121.256 3.043 RESID 11 (A): CA 54.593 54.593 54.969 -0.376 RESID 11 (A): CB 18.681 18.681 18.522 0.159 RESID 11 (A): H 7.395 7.395 7.813 -0.418 RESID 12 (V): N 120.997 120.997 118.946 2.051 RESID 12 (V): CA 66.682 66.682 65.931 0.751 RESID 12 (V): CB 31.481 31.481 30.215 1.266 RESID 12 (V): H 7.464 7.464 7.552 -0.088 RESID 13 (A): N 121.205 121.205 121.250 -0.045 RESID 13 (A): CA 54.711 54.711 55.154 -0.443 RESID 13 (A): CB 18.918 18.918 17.608 1.310 RESID 13 (A): H 8.523 8.523 7.706 0.817 RESID 14 (Q): N 120.926 120.926 117.050 3.876 RESID 14 (Q): CA 58.978 58.978 58.043 0.935 RESID 14 (Q): CB 27.689 27.689 28.905 -1.216 RESID 14 (Q): H 8.046 8.046 8.327 -0.281 RESID 15 (C): N 118.916 118.916 117.633 1.283 RESID 15 (C): CA 59.334 59.334 60.564 -1.230 RESID 15 (C): CB 35.748 35.748 28.544 7.205 RESID 15 (C): H 7.108 7.108 7.842 -0.734 RESID 16 (E): N 120.227 120.227 120.318 -0.091 RESID 16 (E): CA 58.978 58.978 58.714 0.264 RESID 16 (E): CB 30.051 30.051 30.147 -0.096 RESID 16 (E): H 8.776 8.776 8.397 0.379 RESID 17 (S): N 109.577 109.577 112.995 -3.418 RESID 17 (S): CA 57.771 57.771 58.305 -0.534 RESID 17 (S): CB 66.563 66.563 64.512 2.051 RESID 17 (S): H 8.467 8.467 8.172 0.295 RESID 18 (G): N 113.669 113.669 110.519 3.150 RESID 18 (G): CA 46.652 46.652 45.864 0.788 RESID 18 (G): H 7.598 7.598 8.090 -0.492 RESID 19 (G): N 106.884 106.884 108.490 -1.606 RESID 19 (G): CA 45.467 45.467 44.989 0.478 RESID 19 (G): H 7.476 7.476 7.661 -0.185 RESID 20 (N): N 116.428 116.428 119.139 -2.711 RESID 20 (N): CA 50.445 50.445 52.029 -1.584 RESID 20 (N): CB 38.510 38.510 41.082 -2.572 RESID 20 (N): H 6.580 6.580 8.055 -1.475 RESID 21 (W): N 124.313 124.313 123.220 1.093 RESID 21 (W): CA 60.400 60.400 60.509 -0.109 RESID 21 (W): CB 27.689 27.689 29.825 -2.136 RESID 21 (W): H 8.262 8.262 8.814 -0.552 RESID 22 (A): N 120.192 120.192 119.802 0.390 RESID 22 (A): CA 50.208 50.208 50.910 -0.702 RESID 22 (A): CB 19.037 19.037 17.445 1.592 RESID 22 (A): H 7.668 7.668 7.958 -0.290 RESID 23 (A): N 121.314 121.314 123.057 -1.743 RESID 23 (A): CA 54.711 54.711 51.573 3.138 RESID 23 (A): CB 18.701 18.701 17.274 1.427 RESID 23 (A): H 6.929 6.929 7.703 -0.774 RESID 24 (N): N 119.494 119.494 120.646 -1.152 RESID 24 (N): CA 52.459 52.459 52.765 -0.306 RESID 24 (N): CB 37.170 37.170 37.383 -0.213 RESID 24 (N): H 8.678 8.678 8.320 0.358 RESID 25 (T): N 113.697 113.697 111.292 2.405 RESID 25 (T): CA 61.941 61.941 61.637 0.304 RESID 25 (T): CB 69.171 69.171 68.103 1.068 RESID 25 (T): H 9.174 9.174 7.942 1.232 RESID 26 (G): N 110.554 110.554 111.215 -0.661 RESID 26 (G): CA 45.822 45.822 45.389 0.433 RESID 26 (G): H 8.381 8.381 8.470 -0.089 RESID 27 (N): N 118.272 118.272 119.526 -1.254 RESID 27 (N): CA 51.985 51.985 52.160 -0.175 RESID 27 (N): CB 37.436 37.436 38.027 -0.591 RESID 27 (N): H 7.718 7.718 8.087 -0.369 RESID 28 (G): N 108.669 108.669 107.877 0.792 RESID 28 (G): CA 45.348 45.348 45.959 -0.611 RESID 28 (G): H 8.287 8.287 7.395 0.892 RESID 29 (K): N 116.881 116.881 117.885 -1.004 RESID 29 (K): CA 54.119 54.119 54.745 -0.626 RESID 29 (K): CB 35.184 35.184 35.770 -0.586 RESID 29 (K): H 7.256 7.256 7.329 -0.073 RESID 30 (Y): N 115.548 115.548 118.510 -2.962 RESID 30 (Y): CA 58.148 58.148 57.614 0.534 RESID 30 (Y): CB 44.163 44.163 42.172 1.991 RESID 30 (Y): H 8.421 8.421 8.390 0.031 RESID 31 (G): N 110.774 110.774 109.548 1.226 RESID 31 (G): CA 44.767 44.767 46.036 -1.269 RESID 31 (G): H 9.969 9.969 9.100 0.869 RESID 32 (G): N 109.262 109.262 106.192 3.070 RESID 32 (G): CA 46.193 46.193 45.521 0.672 RESID 32 (G): H 9.008 9.008 7.908 1.100 RESID 33 (L): N 115.269 115.269 119.487 -4.218 RESID 33 (L): CA 52.815 52.815 53.733 -0.918 RESID 33 (L): CB 41.556 41.556 42.221 -0.665 RESID 33 (L): H 7.843 7.843 7.544 0.299 RESID 34 (Q): N 112.176 112.176 114.318 -2.142 RESID 34 (Q): CA 55.304 55.304 56.794 -1.490 RESID 34 (Q): CB 27.333 27.333 26.410 0.923 RESID 34 (Q): H 7.321 7.321 7.981 -0.660 RESID 35 (F): N 116.246 116.246 121.389 -5.143 RESID 35 (F): CA 59.334 59.334 57.036 2.298 RESID 35 (F): CB 41.793 41.793 39.455 2.338 RESID 35 (F): H 7.708 7.708 8.117 -0.409 RESID 36 (K): N 122.039 122.039 128.227 -6.188 RESID 36 (K): CA 54.711 54.711 56.404 -1.694 RESID 36 (K): CB 32.193 32.193 32.019 0.174 RESID 36 (K): H 9.110 9.110 8.212 0.898 RESID 37 (P): CA 66.626 66.626 65.427 1.199 RESID 37 (P): CB 32.234 32.234 31.808 0.426 RESID 39 (T): N 115.976 115.976 114.657 1.319 RESID 39 (T): CA 65.971 65.971 65.766 0.205 RESID 39 (T): CB 69.550 69.550 68.397 1.153 RESID 39 (T): H 7.046 7.046 7.421 -0.375 RESID 40 (W): N 120.053 120.053 123.575 -3.522 RESID 40 (W): CA 60.163 60.163 59.740 0.423 RESID 40 (W): CB 30.317 30.317 29.547 0.770 RESID 40 (W): H 7.810 7.810 8.030 -0.220 RESID 41 (A): N 117.049 117.049 121.955 -4.906 RESID 41 (A): CA 54.119 54.119 54.990 -0.871 RESID 41 (A): CB 18.800 18.800 17.755 1.045 RESID 41 (A): H 8.117 8.117 8.686 -0.569 RESID 42 (A): N 120.416 120.416 122.064 -1.648 RESID 42 (A): CA 53.408 53.408 54.562 -1.153 RESID 42 (A): CB 18.020 18.020 18.619 -0.598 RESID 42 (A): H 7.678 7.678 7.855 -0.177 RESID 43 (F): N 113.805 113.805 116.183 -2.378 RESID 43 (F): CA 57.911 57.911 56.746 1.165 RESID 43 (F): CB 38.711 38.711 38.504 0.207 RESID 43 (F): H 7.044 7.044 7.479 -0.435 RESID 44 (G): N 104.034 104.034 107.314 -3.280 RESID 44 (G): CA 45.963 45.963 44.821 1.142 RESID 44 (G): H 7.099 7.099 8.159 -1.060 RESID 45 (G): N 110.240 110.240 108.148 2.092 RESID 45 (G): CA 44.622 44.622 45.708 -1.086 RESID 45 (G): H 8.015 8.015 8.247 -0.232 RESID 46 (V): N 122.532 122.532 119.727 2.805 RESID 46 (V): CA 60.910 60.910 62.044 -1.134 RESID 46 (V): CB 34.444 34.444 32.919 1.525 RESID 46 (V): H 7.854 7.854 7.636 0.218 RESID 47 (G): N 114.605 114.605 114.462 0.143 RESID 47 (G): CA 45.230 45.230 45.484 -0.254 RESID 48 (N): N 121.458 121.458 120.739 0.719 RESID 48 (N): CA 57.494 57.494 57.425 0.069 RESID 48 (N): CB 31.011 31.011 37.294 -6.283 RESID 48 (N): H 8.500 8.500 8.495 0.005 RESID 49 (P): CA 64.978 64.978 64.505 0.473 RESID 49 (P): CB 30.885 30.885 30.708 0.177 RESID 50 (A): N 110.593 110.593 120.527 -9.934 RESID 50 (A): CA 53.171 53.171 53.844 -0.673 RESID 50 (A): CB 18.404 18.404 18.501 -0.097 RESID 50 (A): H 7.787 7.787 7.014 0.773 RESID 51 (A): N 118.962 118.962 119.950 -0.988 RESID 51 (A): CA 51.037 51.037 51.762 -0.725 RESID 51 (A): CB 19.507 19.507 19.880 -0.373 RESID 51 (A): H 7.436 7.436 7.949 -0.513 RESID 52 (A): N 122.852 122.852 121.788 1.064 RESID 52 (A): CA 50.682 50.682 50.529 0.153 RESID 52 (A): CB 20.654 20.654 19.689 0.965 RESID 52 (A): H 7.080 7.080 7.353 -0.273 RESID 53 (S): N 119.459 119.459 119.238 0.221 RESID 53 (S): CA 57.437 57.437 57.496 -0.059 RESID 53 (S): CB 64.914 64.914 63.918 0.996 RESID 53 (S): H 8.916 8.916 8.536 0.380 RESID 54 (R): N 122.357 122.357 124.537 -2.180 RESID 54 (R): CA 59.334 59.334 59.771 -0.437 RESID 54 (R): CB 29.111 29.111 29.559 -0.448 RESID 54 (R): H 8.791 8.791 8.793 -0.002 RESID 55 (E): N 114.989 114.989 118.006 -3.017 RESID 55 (E): CA 61.348 61.348 59.288 2.060 RESID 55 (E): CB 28.756 28.756 28.839 -0.083 RESID 55 (E): H 8.214 8.214 8.310 -0.096 RESID 56 (Q): N 121.065 121.065 118.713 2.352 RESID 56 (Q): CA 58.504 58.504 58.993 -0.489 RESID 56 (Q): CB 29.704 29.704 27.992 1.712 RESID 56 (Q): H 7.975 7.975 7.590 0.385 RESID 57 (Q): N 120.192 120.192 119.133 1.059 RESID 57 (Q): CA 60.400 60.400 58.306 2.094 RESID 57 (Q): CB 30.178 30.178 28.671 1.507 RESID 57 (Q): H 8.492 8.492 8.230 0.262 RESID 58 (I): N 120.157 120.157 117.480 2.677 RESID 58 (I): CA 65.952 65.952 64.253 1.699 RESID 58 (I): CB 37.747 37.747 36.425 1.322 RESID 58 (I): H 8.347 8.347 7.793 0.554 RESID 59 (A): N 121.345 121.345 122.099 -0.754 RESID 59 (A): CA 55.304 55.304 55.398 -0.094 RESID 59 (A): CB 17.970 17.970 17.818 0.152 RESID 59 (A): H 7.657 7.657 8.028 -0.371 RESID 60 (V): N 117.152 117.152 119.022 -1.870 RESID 60 (V): CA 66.208 66.208 65.162 1.046 RESID 60 (V): CB 31.481 31.481 30.356 1.125 RESID 60 (V): H 7.144 7.144 7.575 -0.431 RESID 61 (A): N 123.936 123.936 122.486 1.450 RESID 61 (A): CA 56.371 56.371 55.597 0.774 RESID 61 (A): CB 16.482 16.482 18.266 -1.784 RESID 61 (A): H 8.225 8.225 8.734 -0.509 RESID 62 (N): N 114.116 114.116 116.573 -2.457 RESID 62 (N): CA 56.845 56.845 56.341 0.504 RESID 62 (N): CB 38.356 38.356 38.702 -0.346 RESID 62 (N): H 8.500 8.500 8.423 0.077 RESID 63 (R): N 122.173 122.173 119.601 2.572 RESID 63 (R): CA 59.926 59.926 58.594 1.332 RESID 63 (R): CB 30.889 30.889 30.369 0.520 RESID 63 (R): H 7.474 7.474 7.708 -0.234 RESID 64 (V): N 121.659 121.659 121.595 0.064 RESID 64 (V): CA 65.852 65.852 65.674 0.178 RESID 64 (V): CB 31.718 31.718 31.498 0.220 RESID 64 (V): H 8.107 8.107 8.609 -0.502 RESID 65 (L): N 120.681 120.681 120.649 0.032 RESID 65 (L): CA 57.556 57.556 59.072 -1.516 RESID 65 (L): CB 43.333 43.333 40.842 2.491 RESID 65 (L): H 8.948 8.948 8.407 0.541 RESID 66 (A): N 118.509 118.509 121.316 -2.807 RESID 66 (A): CA 54.830 54.830 54.836 -0.006 RESID 66 (A): CB 19.155 19.155 18.136 1.019 RESID 66 (A): H 7.390 7.390 7.931 -0.541 RESID 67 (E): N 114.309 114.309 118.821 -4.512 RESID 67 (E): CA 57.700 57.700 58.453 -0.753 RESID 67 (E): CB 32.531 32.531 29.938 2.593 RESID 67 (E): H 7.369 7.369 7.807 -0.438 RESID 68 (Q): N 116.281 116.281 116.302 -0.021 RESID 68 (Q): CA 55.778 55.778 55.811 -0.033 RESID 68 (Q): CB 30.889 30.889 31.756 -0.867 RESID 68 (Q): H 8.914 8.914 8.041 0.873 RESID 69 (G): N 109.577 109.577 107.734 1.843 RESID 69 (G): CA 45.941 45.941 44.628 1.313 RESID 69 (G): H 8.134 8.134 7.920 0.214 RESID 70 (L): N 121.331 121.331 118.407 2.924 RESID 70 (L): CA 54.522 54.522 57.354 -2.832 RESID 70 (L): CB 41.954 41.954 42.075 -0.121 RESID 70 (L): H 8.519 8.519 8.591 -0.072 RESID 71 (D): N 120.681 120.681 120.425 0.256 RESID 71 (D): CA 57.082 57.082 56.380 0.702 RESID 71 (D): CB 40.844 40.844 40.350 0.494 RESID 71 (D): H 7.718 7.718 8.652 -0.934 RESID 72 (A): N 119.110 119.110 122.315 -3.205 RESID 72 (A): CA 53.289 53.289 53.804 -0.515 RESID 72 (A): CB 15.885 15.885 18.948 -3.063 RESID 72 (A): H 8.009 8.009 7.513 0.496 RESID 73 (W): N 117.503 117.503 117.584 -0.081 RESID 73 (W): CA 56.963 56.963 54.079 2.884 RESID 73 (W): CB 28.163 28.163 29.830 -1.667 RESID 73 (W): H 7.791 7.791 7.488 0.303 RESID 74 (P): CA 65.586 65.586 63.315 2.271 RESID 74 (P): CB 32.234 32.234 32.499 -0.265 RESID 75 (T): N 111.008 111.008 113.330 -2.322 RESID 75 (T): CA 63.482 63.482 64.277 -0.795 RESID 75 (T): CB 68.815 68.815 68.681 0.134 RESID 75 (T): H 8.197 8.197 8.476 -0.280 RESID 76 (C): N 119.131 119.131 121.686 -2.555 RESID 76 (C): CA 54.853 54.853 58.337 -3.484 RESID 76 (C): CB 39.280 39.280 25.028 14.252 RESID 76 (C): H 8.144 8.144 8.425 -0.281 RESID 77 (G): N 110.834 110.834 109.761 1.073 RESID 77 (G): CA 48.430 48.430 43.916 4.514 RESID 77 (G): H 8.774 8.774 8.441 0.333 RESID 78 (A): N 123.300 123.300 124.375 -1.075 RESID 78 (A): CA 53.882 53.882 54.661 -0.779 RESID 78 (A): CB 18.563 18.563 18.019 0.544 RESID 78 (A): H 8.142 8.142 7.504 0.638 RESID 80 (S): N 111.423 111.423 111.496 -0.073 RESID 80 (S): CA 59.723 59.723 58.983 0.740 RESID 80 (S): CB 63.648 63.648 64.204 -0.555 RESID 80 (S): H 7.742 7.742 7.947 -0.205 RESID 81 (G): N 111.317 111.317 109.591 1.726 RESID 81 (G): CA 45.430 45.430 45.783 -0.353 RESID 81 (G): H 7.562 7.562 7.493 0.069 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.341 0.010 ----- RESID 6 (S): 0.074 ----- ----- -1.808 0.153 0.021 RESID 7 (P): ----- ----- ----- -0.565 -1.221 ----- RESID 8 (N): 0.534 ----- ----- -1.530 -4.356 0.200 RESID 9 (W): -3.772 ----- ----- -1.715 0.866 -1.495 RESID 10 (D): -1.096 ----- ----- 1.309 0.174 -0.239 RESID 11 (A): 3.043 ----- ----- -0.376 0.159 -0.418 RESID 12 (V): 2.051 ----- ----- 0.751 1.266 -0.088 RESID 13 (A): -0.045 ----- ----- -0.443 1.310 0.817 RESID 14 (Q): 3.876 ----- ----- 0.935 -1.216 -0.281 RESID 15 (C): 1.283 ----- ----- -1.230 7.205 -0.734 RESID 16 (E): -0.091 ----- ----- 0.264 -0.096 0.379 RESID 17 (S): -3.418 ----- ----- -0.534 2.051 0.295 RESID 18 (G): 3.150 ----- ----- 0.788 ----- -0.492 RESID 19 (G): -1.606 ----- ----- 0.478 ----- -0.185 RESID 20 (N): -2.711 ----- ----- -1.584 -2.572 -1.475 RESID 21 (W): 1.093 ----- ----- -0.109 -2.136 -0.552 RESID 22 (A): 0.390 ----- ----- -0.702 1.592 -0.290 RESID 23 (A): -1.743 ----- ----- 3.138 1.427 -0.774 RESID 24 (N): -1.152 ----- ----- -0.306 -0.213 0.358 RESID 25 (T): 2.405 ----- ----- 0.304 1.068 1.232 RESID 26 (G): -0.661 ----- ----- 0.433 ----- -0.089 RESID 27 (N): -1.254 ----- ----- -0.175 -0.591 -0.369 RESID 28 (G): 0.792 ----- ----- -0.611 ----- 0.892 RESID 29 (K): -1.004 ----- ----- -0.626 -0.586 -0.073 RESID 30 (Y): -2.962 ----- ----- 0.534 1.991 0.031 RESID 31 (G): 1.226 ----- ----- -1.269 ----- 0.869 RESID 32 (G): 3.070 ----- ----- 0.672 ----- 1.100 RESID 33 (L): -4.218 ----- ----- -0.918 -0.665 0.299 RESID 34 (Q): -2.142 ----- ----- -1.490 0.923 -0.660 RESID 35 (F): -5.143 ----- ----- 2.298 2.338 -0.409 RESID 36 (K): -6.188 ----- ----- -1.694 0.174 0.898 RESID 37 (P): ----- ----- ----- 1.199 0.426 ----- RESID 39 (T): 1.319 ----- ----- 0.205 1.153 -0.375 RESID 40 (W): -3.522 ----- ----- 0.423 0.770 -0.220 RESID 41 (A): -4.906 ----- ----- -0.871 1.045 -0.569 RESID 42 (A): -1.648 ----- ----- -1.153 -0.598 -0.177 RESID 43 (F): -2.378 ----- ----- 1.165 0.207 -0.435 RESID 44 (G): -3.280 ----- ----- 1.142 ----- -1.060 RESID 45 (G): 2.092 ----- ----- -1.086 ----- -0.232 RESID 46 (V): 2.805 ----- ----- -1.134 1.525 0.218 RESID 47 (G): 0.143 ----- ----- -0.254 ----- ----- RESID 48 (N): 0.719 ----- ----- 0.069 -6.283 0.005 RESID 49 (P): ----- ----- ----- 0.473 0.177 ----- RESID 50 (A): -9.934 ----- ----- -0.673 -0.097 0.773 RESID 51 (A): -0.988 ----- ----- -0.725 -0.373 -0.513 RESID 52 (A): 1.064 ----- ----- 0.153 0.965 -0.273 RESID 53 (S): 0.221 ----- ----- -0.059 0.996 0.380 RESID 54 (R): -2.180 ----- ----- -0.437 -0.448 -0.002 RESID 55 (E): -3.017 ----- ----- 2.060 -0.083 -0.096 RESID 56 (Q): 2.352 ----- ----- -0.489 1.712 0.385 RESID 57 (Q): 1.059 ----- ----- 2.094 1.507 0.262 RESID 58 (I): 2.677 ----- ----- 1.699 1.322 0.554 RESID 59 (A): -0.754 ----- ----- -0.094 0.152 -0.371 RESID 60 (V): -1.870 ----- ----- 1.046 1.125 -0.431 RESID 61 (A): 1.450 ----- ----- 0.774 -1.784 -0.509 RESID 62 (N): -2.457 ----- ----- 0.504 -0.346 0.077 RESID 63 (R): 2.572 ----- ----- 1.332 0.520 -0.234 RESID 64 (V): 0.064 ----- ----- 0.178 0.220 -0.502 RESID 65 (L): 0.032 ----- ----- -1.516 2.491 0.541 RESID 66 (A): -2.807 ----- ----- -0.006 1.019 -0.541 RESID 67 (E): -4.512 ----- ----- -0.753 2.593 -0.438 RESID 68 (Q): -0.021 ----- ----- -0.033 -0.867 0.873 RESID 69 (G): 1.843 ----- ----- 1.313 ----- 0.214 RESID 70 (L): 2.924 ----- ----- -2.832 -0.121 -0.072 RESID 71 (D): 0.256 ----- ----- 0.702 0.494 -0.934 RESID 72 (A): -3.205 ----- ----- -0.515 -3.063 0.496 RESID 73 (W): -0.081 ----- ----- 2.884 -1.667 0.303 RESID 74 (P): ----- ----- ----- 2.271 -0.265 ----- RESID 75 (T): -2.322 ----- ----- -0.795 0.134 -0.280 RESID 76 (C): -2.555 ----- ----- -3.484 14.252 -0.281 RESID 77 (G): 1.073 ----- ----- 4.514 ----- 0.333 RESID 78 (A): -1.075 ----- ----- -0.779 0.544 0.638 RESID 80 (S): -0.073 ----- ----- 0.740 -0.555 -0.205 RESID 81 (G): 1.726 ----- ----- -0.353 ----- 0.069 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 71 Average Difference: 0.603 +/- 2.561 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 76 Average Difference: -0.042 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 2.523 ppm Count: 63 Average Difference: -0.442 +/- 2.504 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 70 Average Difference: 0.065 +/- 0.561 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 111.151 -0.946 RESID 4 (G): CA 44.519 44.519 44.931 -0.412 RESID 4 (G): H 8.067 8.067 8.416 -0.349 RESID 5 (P): CA 63.030 63.030 62.647 0.383 RESID 5 (P): CB 32.458 32.458 32.254 0.204 RESID 6 (S): N 116.630 116.630 117.189 -0.559 RESID 6 (S): CA 56.015 56.015 57.449 -1.434 RESID 6 (S): CB 63.363 63.363 63.590 -0.227 RESID 6 (S): H 8.304 8.304 8.356 -0.052 RESID 7 (P): CA 62.430 62.430 62.961 -0.531 RESID 7 (P): CB 30.960 30.960 32.109 -1.149 RESID 8 (N): N 120.122 120.122 123.566 -3.444 RESID 8 (N): CA 50.800 50.800 52.603 -1.803 RESID 8 (N): CB 36.222 36.222 38.254 -2.032 RESID 8 (N): H 8.667 8.667 8.647 0.020 RESID 9 (W): N 123.684 123.684 124.703 -1.019 RESID 9 (W): CA 59.215 59.215 61.822 -2.607 RESID 9 (W): CB 30.780 30.780 29.831 0.949 RESID 9 (W): H 7.691 7.691 7.896 -0.205 RESID 10 (D): N 118.132 118.132 119.508 -1.376 RESID 10 (D): CA 58.622 58.622 57.992 0.630 RESID 10 (D): CB 40.844 40.844 40.492 0.352 RESID 10 (D): H 8.320 8.320 8.675 -0.355 RESID 11 (A): N 124.299 124.299 121.157 3.142 RESID 11 (A): CA 54.593 54.593 54.798 -0.205 RESID 11 (A): CB 18.681 18.681 18.297 0.384 RESID 11 (A): H 7.395 7.395 8.283 -0.888 RESID 12 (V): N 120.997 120.997 117.765 3.232 RESID 12 (V): CA 66.682 66.682 66.088 0.594 RESID 12 (V): CB 31.481 31.481 30.779 0.702 RESID 12 (V): H 7.464 7.464 7.827 -0.363 RESID 13 (A): N 121.205 121.205 121.564 -0.359 RESID 13 (A): CA 54.711 54.711 55.285 -0.574 RESID 13 (A): CB 18.918 18.918 18.041 0.876 RESID 13 (A): H 8.523 8.523 8.245 0.278 RESID 14 (Q): N 120.926 120.926 115.997 4.929 RESID 14 (Q): CA 58.978 58.978 57.111 1.867 RESID 14 (Q): CB 27.689 27.689 28.661 -0.972 RESID 14 (Q): H 8.046 8.046 8.287 -0.241 RESID 15 (C): N 118.916 118.916 117.512 1.404 RESID 15 (C): CA 59.334 59.334 59.257 0.077 RESID 15 (C): CB 35.748 35.748 28.377 7.371 RESID 15 (C): H 7.108 7.108 7.840 -0.732 RESID 16 (E): N 120.227 120.227 120.164 0.063 RESID 16 (E): CA 58.978 58.978 58.166 0.812 RESID 16 (E): CB 30.051 30.051 30.525 -0.474 RESID 16 (E): H 8.776 8.776 8.080 0.696 RESID 17 (S): N 109.577 109.577 113.678 -4.101 RESID 17 (S): CA 57.771 57.771 59.084 -1.313 RESID 17 (S): CB 66.563 66.563 63.983 2.580 RESID 17 (S): H 8.467 8.467 8.293 0.174 RESID 18 (G): N 113.669 113.669 109.110 4.559 RESID 18 (G): CA 46.652 46.652 45.754 0.898 RESID 18 (G): H 7.598 7.598 7.800 -0.202 RESID 19 (G): N 106.884 106.884 107.988 -1.104 RESID 19 (G): CA 45.467 45.467 45.032 0.435 RESID 19 (G): H 7.476 7.476 7.608 -0.132 RESID 20 (N): N 116.428 116.428 119.171 -2.743 RESID 20 (N): CA 50.445 50.445 52.438 -1.992 RESID 20 (N): CB 38.510 38.510 41.542 -3.032 RESID 20 (N): H 6.580 6.580 8.093 -1.513 RESID 21 (W): N 124.313 124.313 122.759 1.554 RESID 21 (W): CA 60.400 60.400 60.817 -0.417 RESID 21 (W): CB 27.689 27.689 29.575 -1.886 RESID 21 (W): H 8.262 8.262 8.890 -0.628 RESID 22 (A): N 120.192 120.192 119.430 0.762 RESID 22 (A): CA 50.208 50.208 50.888 -0.680 RESID 22 (A): CB 19.037 19.037 17.439 1.598 RESID 22 (A): H 7.668 7.668 8.161 -0.493 RESID 23 (A): N 121.314 121.314 122.627 -1.313 RESID 23 (A): CA 54.711 54.711 51.436 3.275 RESID 23 (A): CB 18.701 18.701 17.105 1.596 RESID 23 (A): H 6.929 6.929 7.699 -0.770 RESID 24 (N): N 119.494 119.494 119.426 0.068 RESID 24 (N): CA 52.459 52.459 52.510 -0.051 RESID 24 (N): CB 37.170 37.170 36.897 0.273 RESID 24 (N): H 8.678 8.678 8.270 0.408 RESID 25 (T): N 113.697 113.697 111.141 2.556 RESID 25 (T): CA 61.941 61.941 61.289 0.652 RESID 25 (T): CB 69.171 69.171 66.579 2.592 RESID 25 (T): H 9.174 9.174 7.615 1.559 RESID 26 (G): N 110.554 110.554 110.894 -0.340 RESID 26 (G): CA 45.822 45.822 45.309 0.513 RESID 26 (G): H 8.381 8.381 8.126 0.255 RESID 27 (N): N 118.272 118.272 118.202 0.070 RESID 27 (N): CA 51.985 51.985 51.969 0.016 RESID 27 (N): CB 37.436 37.436 38.397 -0.961 RESID 27 (N): H 7.718 7.718 8.225 -0.507 RESID 28 (G): N 108.669 108.669 106.848 1.821 RESID 28 (G): CA 45.348 45.348 46.048 -0.700 RESID 28 (G): H 8.287 8.287 8.349 -0.062 RESID 29 (K): N 116.881 116.881 118.048 -1.167 RESID 29 (K): CA 54.119 54.119 54.426 -0.307 RESID 29 (K): CB 35.184 35.184 35.281 -0.097 RESID 29 (K): H 7.256 7.256 7.427 -0.171 RESID 30 (Y): N 115.548 115.548 117.899 -2.351 RESID 30 (Y): CA 58.148 58.148 57.573 0.575 RESID 30 (Y): CB 44.163 44.163 41.996 2.167 RESID 30 (Y): H 8.421 8.421 8.423 -0.002 RESID 31 (G): N 110.774 110.774 109.167 1.607 RESID 31 (G): CA 44.767 44.767 45.818 -1.050 RESID 31 (G): H 9.969 9.969 8.578 1.391 RESID 32 (G): N 109.262 109.262 106.899 2.363 RESID 32 (G): CA 46.193 46.193 44.942 1.251 RESID 32 (G): H 9.008 9.008 7.999 1.009 RESID 33 (L): N 115.269 115.269 119.672 -4.403 RESID 33 (L): CA 52.815 52.815 53.469 -0.655 RESID 33 (L): CB 41.556 41.556 42.930 -1.374 RESID 33 (L): H 7.843 7.843 7.131 0.712 RESID 34 (Q): N 112.176 112.176 118.045 -5.869 RESID 34 (Q): CA 55.304 55.304 56.606 -1.302 RESID 34 (Q): CB 27.333 27.333 27.684 -0.351 RESID 34 (Q): H 7.321 7.321 8.069 -0.748 RESID 35 (F): N 116.246 116.246 120.599 -4.353 RESID 35 (F): CA 59.334 59.334 56.783 2.551 RESID 35 (F): CB 41.793 41.793 40.403 1.391 RESID 35 (F): H 7.708 7.708 8.338 -0.630 RESID 36 (K): N 122.039 122.039 127.972 -5.933 RESID 36 (K): CA 54.711 54.711 56.813 -2.102 RESID 36 (K): CB 32.193 32.193 31.854 0.339 RESID 36 (K): H 9.110 9.110 8.449 0.661 RESID 37 (P): CA 66.626 66.626 65.841 0.785 RESID 37 (P): CB 32.234 32.234 31.876 0.358 RESID 39 (T): N 115.976 115.976 114.099 1.877 RESID 39 (T): CA 65.971 65.971 64.903 1.068 RESID 39 (T): CB 69.550 69.550 68.386 1.164 RESID 39 (T): H 7.046 7.046 7.864 -0.818 RESID 40 (W): N 120.053 120.053 123.982 -3.929 RESID 40 (W): CA 60.163 60.163 59.846 0.317 RESID 40 (W): CB 30.317 30.317 29.636 0.681 RESID 40 (W): H 7.810 7.810 8.747 -0.937 RESID 41 (A): N 117.049 117.049 121.941 -4.892 RESID 41 (A): CA 54.119 54.119 55.037 -0.918 RESID 41 (A): CB 18.800 18.800 17.784 1.016 RESID 41 (A): H 8.117 8.117 8.581 -0.464 RESID 42 (A): N 120.416 120.416 121.969 -1.553 RESID 42 (A): CA 53.408 53.408 54.608 -1.200 RESID 42 (A): CB 18.020 18.020 18.764 -0.744 RESID 42 (A): H 7.678 7.678 7.969 -0.291 RESID 43 (F): N 113.805 113.805 116.506 -2.701 RESID 43 (F): CA 57.911 57.911 57.400 0.511 RESID 43 (F): CB 38.711 38.711 38.913 -0.202 RESID 43 (F): H 7.044 7.044 7.584 -0.540 RESID 44 (G): N 104.034 104.034 107.195 -3.161 RESID 44 (G): CA 45.963 45.963 44.779 1.184 RESID 44 (G): H 7.099 7.099 8.130 -1.031 RESID 45 (G): N 110.240 110.240 107.934 2.306 RESID 45 (G): CA 44.622 44.622 45.668 -1.046 RESID 45 (G): H 8.015 8.015 8.150 -0.135 RESID 46 (V): N 122.532 122.532 120.601 1.931 RESID 46 (V): CA 60.910 60.910 62.356 -1.446 RESID 46 (V): CB 34.444 34.444 32.638 1.806 RESID 46 (V): H 7.854 7.854 7.859 -0.005 RESID 47 (G): N 114.605 114.605 114.664 -0.059 RESID 47 (G): CA 45.230 45.230 45.736 -0.506 RESID 48 (N): N 121.458 121.458 120.979 0.479 RESID 48 (N): CA 57.494 57.494 57.720 -0.226 RESID 48 (N): CB 31.011 31.011 37.274 -6.263 RESID 48 (N): H 8.500 8.500 8.516 -0.016 RESID 49 (P): CA 64.978 64.978 65.057 -0.079 RESID 49 (P): CB 30.885 30.885 30.631 0.254 RESID 50 (A): N 110.593 110.593 120.502 -9.909 RESID 50 (A): CA 53.171 53.171 54.114 -0.943 RESID 50 (A): CB 18.404 18.404 18.317 0.087 RESID 50 (A): H 7.787 7.787 7.123 0.664 RESID 51 (A): N 118.962 118.962 120.454 -1.492 RESID 51 (A): CA 51.037 51.037 52.154 -1.117 RESID 51 (A): CB 19.507 19.507 20.464 -0.957 RESID 51 (A): H 7.436 7.436 7.769 -0.333 RESID 52 (A): N 122.852 122.852 122.865 -0.013 RESID 52 (A): CA 50.682 50.682 52.178 -1.496 RESID 52 (A): CB 20.654 20.654 18.550 2.104 RESID 52 (A): H 7.080 7.080 8.030 -0.950 RESID 53 (S): N 119.459 119.459 121.114 -1.655 RESID 53 (S): CA 57.437 57.437 58.254 -0.817 RESID 53 (S): CB 64.914 64.914 63.701 1.213 RESID 53 (S): H 8.916 8.916 8.499 0.417 RESID 54 (R): N 122.357 122.357 123.732 -1.375 RESID 54 (R): CA 59.334 59.334 59.482 -0.148 RESID 54 (R): CB 29.111 29.111 29.102 0.009 RESID 54 (R): H 8.791 8.791 8.524 0.267 RESID 55 (E): N 114.989 114.989 117.008 -2.019 RESID 55 (E): CA 61.348 61.348 59.187 2.161 RESID 55 (E): CB 28.756 28.756 28.941 -0.185 RESID 55 (E): H 8.214 8.214 8.322 -0.108 RESID 56 (Q): N 121.065 121.065 119.233 1.832 RESID 56 (Q): CA 58.504 58.504 58.428 0.076 RESID 56 (Q): CB 29.704 29.704 28.306 1.398 RESID 56 (Q): H 7.975 7.975 7.540 0.435 RESID 57 (Q): N 120.192 120.192 119.705 0.487 RESID 57 (Q): CA 60.400 60.400 58.373 2.027 RESID 57 (Q): CB 30.178 30.178 28.704 1.474 RESID 57 (Q): H 8.492 8.492 8.345 0.147 RESID 58 (I): N 120.157 120.157 117.063 3.094 RESID 58 (I): CA 65.952 65.952 64.219 1.733 RESID 58 (I): CB 37.747 37.747 36.325 1.422 RESID 58 (I): H 8.347 8.347 8.092 0.255 RESID 59 (A): N 121.345 121.345 122.287 -0.942 RESID 59 (A): CA 55.304 55.304 55.395 -0.091 RESID 59 (A): CB 17.970 17.970 17.880 0.090 RESID 59 (A): H 7.657 7.657 7.794 -0.137 RESID 60 (V): N 117.152 117.152 119.005 -1.853 RESID 60 (V): CA 66.208 66.208 65.213 0.995 RESID 60 (V): CB 31.481 31.481 30.348 1.133 RESID 60 (V): H 7.144 7.144 7.558 -0.414 RESID 61 (A): N 123.936 123.936 122.080 1.856 RESID 61 (A): CA 56.371 56.371 55.431 0.940 RESID 61 (A): CB 16.482 16.482 18.262 -1.780 RESID 61 (A): H 8.225 8.225 8.713 -0.488 RESID 62 (N): N 114.116 114.116 116.230 -2.114 RESID 62 (N): CA 56.845 56.845 56.121 0.724 RESID 62 (N): CB 38.356 38.356 38.374 -0.019 RESID 62 (N): H 8.500 8.500 8.558 -0.058 RESID 63 (R): N 122.173 122.173 119.767 2.406 RESID 63 (R): CA 59.926 59.926 58.470 1.456 RESID 63 (R): CB 30.889 30.889 30.418 0.471 RESID 63 (R): H 7.474 7.474 7.538 -0.064 RESID 64 (V): N 121.659 121.659 121.407 0.252 RESID 64 (V): CA 65.852 65.852 65.993 -0.141 RESID 64 (V): CB 31.718 31.718 31.174 0.544 RESID 64 (V): H 8.107 8.107 8.388 -0.281 RESID 65 (L): N 120.681 120.681 119.581 1.100 RESID 65 (L): CA 57.556 57.556 58.950 -1.394 RESID 65 (L): CB 43.333 43.333 40.702 2.631 RESID 65 (L): H 8.948 8.948 8.416 0.532 RESID 66 (A): N 118.509 118.509 121.619 -3.110 RESID 66 (A): CA 54.830 54.830 54.601 0.229 RESID 66 (A): CB 19.155 19.155 18.259 0.896 RESID 66 (A): H 7.390 7.390 7.803 -0.413 RESID 67 (E): N 114.309 114.309 119.367 -5.058 RESID 67 (E): CA 57.700 57.700 58.380 -0.680 RESID 67 (E): CB 32.531 32.531 30.146 2.385 RESID 67 (E): H 7.369 7.369 7.886 -0.517 RESID 68 (Q): N 116.281 116.281 117.746 -1.465 RESID 68 (Q): CA 55.778 55.778 55.521 0.257 RESID 68 (Q): CB 30.889 30.889 30.073 0.816 RESID 68 (Q): H 8.914 8.914 8.300 0.614 RESID 69 (G): N 109.577 109.577 107.580 1.997 RESID 69 (G): CA 45.941 45.941 44.582 1.359 RESID 69 (G): H 8.134 8.134 7.831 0.303 RESID 70 (L): N 121.331 121.331 116.697 4.634 RESID 70 (L): CA 54.522 54.522 55.776 -1.254 RESID 70 (L): CB 41.954 41.954 41.547 0.407 RESID 70 (L): H 8.519 8.519 8.385 0.134 RESID 71 (D): N 120.681 120.681 120.799 -0.118 RESID 71 (D): CA 57.082 57.082 56.108 0.974 RESID 71 (D): CB 40.844 40.844 40.873 -0.029 RESID 71 (D): H 7.718 7.718 8.345 -0.627 RESID 72 (A): N 119.110 119.110 120.372 -1.262 RESID 72 (A): CA 53.289 53.289 53.255 0.035 RESID 72 (A): CB 15.885 15.885 18.458 -2.573 RESID 72 (A): H 8.009 8.009 7.867 0.142 RESID 73 (W): N 117.503 117.503 117.090 0.413 RESID 73 (W): CA 56.963 56.963 54.640 2.323 RESID 73 (W): CB 28.163 28.163 29.597 -1.434 RESID 73 (W): H 7.791 7.791 7.413 0.378 RESID 74 (P): CA 65.586 65.586 64.624 0.963 RESID 74 (P): CB 32.234 32.234 31.949 0.285 RESID 75 (T): N 111.008 111.008 112.954 -1.946 RESID 75 (T): CA 63.482 63.482 64.042 -0.560 RESID 75 (T): CB 68.815 68.815 68.876 -0.061 RESID 75 (T): H 8.197 8.197 8.615 -0.418 RESID 76 (C): N 119.131 119.131 118.327 0.804 RESID 76 (C): CA 54.853 54.853 58.038 -3.185 RESID 76 (C): CB 39.280 39.280 29.915 9.365 RESID 76 (C): H 8.144 8.144 7.994 0.150 RESID 77 (G): N 110.834 110.834 108.972 1.862 RESID 77 (G): CA 48.430 48.430 45.073 3.357 RESID 77 (G): H 8.774 8.774 8.137 0.637 RESID 78 (A): N 123.300 123.300 126.849 -3.549 RESID 78 (A): CA 53.882 53.882 53.638 0.244 RESID 78 (A): CB 18.563 18.563 16.550 2.013 RESID 78 (A): H 8.142 8.142 7.885 0.257 RESID 80 (S): N 111.423 111.423 111.582 -0.159 RESID 80 (S): CA 59.723 59.723 58.697 1.026 RESID 80 (S): CB 63.648 63.648 65.413 -1.765 RESID 80 (S): H 7.742 7.742 7.809 -0.067 RESID 81 (G): N 111.317 111.317 112.419 -1.102 RESID 81 (G): CA 45.430 45.430 45.342 0.088 RESID 81 (G): H 7.562 7.562 8.108 -0.546 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.383 0.204 ----- RESID 6 (S): -0.559 ----- ----- -1.434 -0.227 -0.052 RESID 7 (P): ----- ----- ----- -0.531 -1.149 ----- RESID 8 (N): -3.444 ----- ----- -1.803 -2.032 0.020 RESID 9 (W): -1.019 ----- ----- -2.607 0.949 -0.205 RESID 10 (D): -1.376 ----- ----- 0.630 0.352 -0.355 RESID 11 (A): 3.142 ----- ----- -0.205 0.384 -0.888 RESID 12 (V): 3.232 ----- ----- 0.594 0.702 -0.363 RESID 13 (A): -0.359 ----- ----- -0.574 0.876 0.278 RESID 14 (Q): 4.929 ----- ----- 1.867 -0.972 -0.241 RESID 15 (C): 1.404 ----- ----- 0.077 7.371 -0.732 RESID 16 (E): 0.063 ----- ----- 0.812 -0.474 0.696 RESID 17 (S): -4.101 ----- ----- -1.313 2.580 0.174 RESID 18 (G): 4.559 ----- ----- 0.898 ----- -0.202 RESID 19 (G): -1.104 ----- ----- 0.435 ----- -0.132 RESID 20 (N): -2.743 ----- ----- -1.992 -3.032 -1.513 RESID 21 (W): 1.554 ----- ----- -0.417 -1.886 -0.628 RESID 22 (A): 0.762 ----- ----- -0.680 1.598 -0.493 RESID 23 (A): -1.313 ----- ----- 3.275 1.596 -0.770 RESID 24 (N): 0.068 ----- ----- -0.051 0.273 0.408 RESID 25 (T): 2.556 ----- ----- 0.652 2.592 1.559 RESID 26 (G): -0.340 ----- ----- 0.513 ----- 0.255 RESID 27 (N): 0.070 ----- ----- 0.016 -0.961 -0.507 RESID 28 (G): 1.821 ----- ----- -0.700 ----- -0.062 RESID 29 (K): -1.167 ----- ----- -0.307 -0.097 -0.171 RESID 30 (Y): -2.351 ----- ----- 0.575 2.167 -0.002 RESID 31 (G): 1.607 ----- ----- -1.050 ----- 1.391 RESID 32 (G): 2.363 ----- ----- 1.251 ----- 1.009 RESID 33 (L): -4.403 ----- ----- -0.655 -1.374 0.712 RESID 34 (Q): -5.869 ----- ----- -1.302 -0.351 -0.748 RESID 35 (F): -4.353 ----- ----- 2.551 1.391 -0.630 RESID 36 (K): -5.933 ----- ----- -2.102 0.339 0.661 RESID 37 (P): ----- ----- ----- 0.785 0.358 ----- RESID 39 (T): 1.877 ----- ----- 1.068 1.164 -0.818 RESID 40 (W): -3.929 ----- ----- 0.317 0.681 -0.937 RESID 41 (A): -4.892 ----- ----- -0.918 1.016 -0.464 RESID 42 (A): -1.553 ----- ----- -1.200 -0.744 -0.291 RESID 43 (F): -2.701 ----- ----- 0.511 -0.202 -0.540 RESID 44 (G): -3.161 ----- ----- 1.184 ----- -1.031 RESID 45 (G): 2.306 ----- ----- -1.046 ----- -0.135 RESID 46 (V): 1.931 ----- ----- -1.446 1.806 -0.005 RESID 47 (G): -0.059 ----- ----- -0.506 ----- ----- RESID 48 (N): 0.479 ----- ----- -0.226 -6.263 -0.016 RESID 49 (P): ----- ----- ----- -0.079 0.254 ----- RESID 50 (A): -9.909 ----- ----- -0.943 0.087 0.664 RESID 51 (A): -1.492 ----- ----- -1.117 -0.957 -0.333 RESID 52 (A): -0.013 ----- ----- -1.496 2.104 -0.950 RESID 53 (S): -1.655 ----- ----- -0.817 1.213 0.417 RESID 54 (R): -1.375 ----- ----- -0.148 0.009 0.267 RESID 55 (E): -2.019 ----- ----- 2.161 -0.185 -0.108 RESID 56 (Q): 1.832 ----- ----- 0.076 1.398 0.435 RESID 57 (Q): 0.487 ----- ----- 2.027 1.474 0.147 RESID 58 (I): 3.094 ----- ----- 1.733 1.422 0.255 RESID 59 (A): -0.942 ----- ----- -0.091 0.090 -0.137 RESID 60 (V): -1.853 ----- ----- 0.995 1.133 -0.414 RESID 61 (A): 1.856 ----- ----- 0.940 -1.780 -0.488 RESID 62 (N): -2.114 ----- ----- 0.724 -0.019 -0.058 RESID 63 (R): 2.406 ----- ----- 1.456 0.471 -0.064 RESID 64 (V): 0.252 ----- ----- -0.141 0.544 -0.281 RESID 65 (L): 1.100 ----- ----- -1.394 2.631 0.532 RESID 66 (A): -3.110 ----- ----- 0.229 0.896 -0.413 RESID 67 (E): -5.058 ----- ----- -0.680 2.385 -0.517 RESID 68 (Q): -1.465 ----- ----- 0.257 0.816 0.614 RESID 69 (G): 1.997 ----- ----- 1.359 ----- 0.303 RESID 70 (L): 4.634 ----- ----- -1.254 0.407 0.134 RESID 71 (D): -0.118 ----- ----- 0.974 -0.029 -0.627 RESID 72 (A): -1.262 ----- ----- 0.035 -2.573 0.142 RESID 73 (W): 0.413 ----- ----- 2.323 -1.434 0.378 RESID 74 (P): ----- ----- ----- 0.963 0.285 ----- RESID 75 (T): -1.946 ----- ----- -0.560 -0.061 -0.418 RESID 76 (C): 0.804 ----- ----- -3.185 9.365 0.150 RESID 77 (G): 1.862 ----- ----- 3.357 ----- 0.637 RESID 78 (A): -3.549 ----- ----- 0.244 2.013 0.257 RESID 80 (S): -0.159 ----- ----- 1.026 -1.765 -0.067 RESID 81 (G): -1.102 ----- ----- 0.088 ----- -0.546 DATA CS_STAT_INFO N RMS: 2.775 ppm Count: 71 Average Difference: 0.582 +/- 2.732 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 76 Average Difference: -0.052 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 2.132 ppm Count: 63 Average Difference: -0.458 +/- 2.099 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 70 Average Difference: 0.089 +/- 0.561 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 110.248 -0.043 RESID 4 (G): CA 44.519 44.519 44.444 0.075 RESID 4 (G): H 8.067 8.067 8.415 -0.348 RESID 5 (P): CA 63.030 63.030 62.558 0.472 RESID 5 (P): CB 32.458 32.458 32.716 -0.258 RESID 6 (S): N 116.630 116.630 118.376 -1.746 RESID 6 (S): CA 56.015 56.015 57.615 -1.600 RESID 6 (S): CB 63.363 63.363 63.327 0.036 RESID 6 (S): H 8.304 8.304 8.390 -0.086 RESID 7 (P): CA 62.430 62.430 63.020 -0.590 RESID 7 (P): CB 30.960 30.960 32.359 -1.399 RESID 8 (N): N 120.122 120.122 119.744 0.378 RESID 8 (N): CA 50.800 50.800 51.445 -0.645 RESID 8 (N): CB 36.222 36.222 40.364 -4.142 RESID 8 (N): H 8.667 8.667 8.456 0.211 RESID 9 (W): N 123.684 123.684 121.827 1.857 RESID 9 (W): CA 59.215 59.215 61.148 -1.933 RESID 9 (W): CB 30.780 30.780 29.792 0.988 RESID 9 (W): H 7.691 7.691 8.854 -1.163 RESID 10 (D): N 118.132 118.132 116.527 1.605 RESID 10 (D): CA 58.622 58.622 57.264 1.358 RESID 10 (D): CB 40.844 40.844 39.783 1.061 RESID 10 (D): H 8.320 8.320 8.844 -0.524 RESID 11 (A): N 124.299 124.299 121.915 2.384 RESID 11 (A): CA 54.593 54.593 54.686 -0.093 RESID 11 (A): CB 18.681 18.681 18.771 -0.090 RESID 11 (A): H 7.395 7.395 7.724 -0.329 RESID 12 (V): N 120.997 120.997 118.507 2.490 RESID 12 (V): CA 66.682 66.682 66.094 0.588 RESID 12 (V): CB 31.481 31.481 30.267 1.214 RESID 12 (V): H 7.464 7.464 8.029 -0.565 RESID 13 (A): N 121.205 121.205 121.312 -0.107 RESID 13 (A): CA 54.711 54.711 55.120 -0.409 RESID 13 (A): CB 18.918 18.918 17.833 1.085 RESID 13 (A): H 8.523 8.523 7.922 0.601 RESID 14 (Q): N 120.926 120.926 116.167 4.759 RESID 14 (Q): CA 58.978 58.978 57.207 1.771 RESID 14 (Q): CB 27.689 27.689 28.762 -1.073 RESID 14 (Q): H 8.046 8.046 7.970 0.076 RESID 15 (C): N 118.916 118.916 117.717 1.199 RESID 15 (C): CA 59.334 59.334 59.361 -0.027 RESID 15 (C): CB 35.748 35.748 28.866 6.882 RESID 15 (C): H 7.108 7.108 7.721 -0.613 RESID 16 (E): N 120.227 120.227 119.092 1.135 RESID 16 (E): CA 58.978 58.978 58.124 0.854 RESID 16 (E): CB 30.051 30.051 30.893 -0.842 RESID 16 (E): H 8.776 8.776 8.092 0.684 RESID 17 (S): N 109.577 109.577 113.873 -4.296 RESID 17 (S): CA 57.771 57.771 58.549 -0.778 RESID 17 (S): CB 66.563 66.563 64.332 2.231 RESID 17 (S): H 8.467 8.467 8.288 0.179 RESID 18 (G): N 113.669 113.669 109.814 3.855 RESID 18 (G): CA 46.652 46.652 45.998 0.654 RESID 18 (G): H 7.598 7.598 7.858 -0.260 RESID 19 (G): N 106.884 106.884 107.959 -1.075 RESID 19 (G): CA 45.467 45.467 45.329 0.138 RESID 19 (G): H 7.476 7.476 8.158 -0.682 RESID 20 (N): N 116.428 116.428 120.246 -3.818 RESID 20 (N): CA 50.445 50.445 52.266 -1.821 RESID 20 (N): CB 38.510 38.510 40.862 -2.352 RESID 20 (N): H 6.580 6.580 8.042 -1.462 RESID 21 (W): N 124.313 124.313 124.786 -0.473 RESID 21 (W): CA 60.400 60.400 62.248 -1.848 RESID 21 (W): CB 27.689 27.689 29.326 -1.637 RESID 21 (W): H 8.262 8.262 9.012 -0.750 RESID 22 (A): N 120.192 120.192 121.371 -1.179 RESID 22 (A): CA 50.208 50.208 53.376 -3.168 RESID 22 (A): CB 19.037 19.037 17.831 1.206 RESID 22 (A): H 7.668 7.668 8.174 -0.506 RESID 23 (A): N 121.314 121.314 120.675 0.639 RESID 23 (A): CA 54.711 54.711 52.141 2.570 RESID 23 (A): CB 18.701 18.701 17.552 1.149 RESID 23 (A): H 6.929 6.929 7.965 -1.036 RESID 24 (N): N 119.494 119.494 119.759 -0.265 RESID 24 (N): CA 52.459 52.459 53.740 -1.281 RESID 24 (N): CB 37.170 37.170 37.299 -0.129 RESID 24 (N): H 8.678 8.678 8.827 -0.149 RESID 25 (T): N 113.697 113.697 110.044 3.653 RESID 25 (T): CA 61.941 61.941 62.106 -0.165 RESID 25 (T): CB 69.171 69.171 69.834 -0.663 RESID 25 (T): H 9.174 9.174 8.397 0.777 RESID 26 (G): N 110.554 110.554 112.831 -2.277 RESID 26 (G): CA 45.822 45.822 45.164 0.658 RESID 26 (G): H 8.381 8.381 8.429 -0.048 RESID 27 (N): N 118.272 118.272 119.862 -1.590 RESID 27 (N): CA 51.985 51.985 51.697 0.288 RESID 27 (N): CB 37.436 37.436 37.914 -0.478 RESID 27 (N): H 7.718 7.718 8.024 -0.306 RESID 28 (G): N 108.669 108.669 107.914 0.755 RESID 28 (G): CA 45.348 45.348 45.889 -0.541 RESID 28 (G): H 8.287 8.287 7.546 0.741 RESID 29 (K): N 116.881 116.881 119.023 -2.142 RESID 29 (K): CA 54.119 54.119 54.911 -0.792 RESID 29 (K): CB 35.184 35.184 35.675 -0.491 RESID 29 (K): H 7.256 7.256 7.611 -0.355 RESID 30 (Y): N 115.548 115.548 118.494 -2.946 RESID 30 (Y): CA 58.148 58.148 57.496 0.652 RESID 30 (Y): CB 44.163 44.163 42.241 1.922 RESID 30 (Y): H 8.421 8.421 8.454 -0.033 RESID 31 (G): N 110.774 110.774 111.837 -1.063 RESID 31 (G): CA 44.767 44.767 45.917 -1.150 RESID 31 (G): H 9.969 9.969 9.175 0.794 RESID 32 (G): N 109.262 109.262 106.237 3.025 RESID 32 (G): CA 46.193 46.193 45.432 0.761 RESID 32 (G): H 9.008 9.008 8.365 0.643 RESID 33 (L): N 115.269 115.269 119.203 -3.934 RESID 33 (L): CA 52.815 52.815 53.596 -0.781 RESID 33 (L): CB 41.556 41.556 42.816 -1.260 RESID 33 (L): H 7.843 7.843 7.973 -0.130 RESID 34 (Q): N 112.176 112.176 117.967 -5.791 RESID 34 (Q): CA 55.304 55.304 56.749 -1.445 RESID 34 (Q): CB 27.333 27.333 27.735 -0.402 RESID 34 (Q): H 7.321 7.321 8.249 -0.928 RESID 35 (F): N 116.246 116.246 119.642 -3.396 RESID 35 (F): CA 59.334 59.334 57.763 1.571 RESID 35 (F): CB 41.793 41.793 39.795 1.998 RESID 35 (F): H 7.708 7.708 7.883 -0.175 RESID 36 (K): N 122.039 122.039 128.479 -6.440 RESID 36 (K): CA 54.711 54.711 56.170 -1.460 RESID 36 (K): CB 32.193 32.193 32.221 -0.028 RESID 36 (K): H 9.110 9.110 8.352 0.758 RESID 37 (P): CA 66.626 66.626 65.773 0.853 RESID 37 (P): CB 32.234 32.234 31.998 0.236 RESID 39 (T): N 115.976 115.976 114.169 1.807 RESID 39 (T): CA 65.971 65.971 65.427 0.545 RESID 39 (T): CB 69.550 69.550 68.602 0.948 RESID 39 (T): H 7.046 7.046 7.520 -0.474 RESID 40 (W): N 120.053 120.053 123.904 -3.851 RESID 40 (W): CA 60.163 60.163 59.729 0.434 RESID 40 (W): CB 30.317 30.317 29.669 0.648 RESID 40 (W): H 7.810 7.810 8.826 -1.016 RESID 41 (A): N 117.049 117.049 122.028 -4.979 RESID 41 (A): CA 54.119 54.119 55.001 -0.882 RESID 41 (A): CB 18.800 18.800 17.751 1.049 RESID 41 (A): H 8.117 8.117 8.410 -0.293 RESID 42 (A): N 120.416 120.416 121.984 -1.568 RESID 42 (A): CA 53.408 53.408 54.582 -1.174 RESID 42 (A): CB 18.020 18.020 18.737 -0.717 RESID 42 (A): H 7.678 7.678 7.997 -0.319 RESID 43 (F): N 113.805 113.805 116.518 -2.713 RESID 43 (F): CA 57.911 57.911 56.824 1.087 RESID 43 (F): CB 38.711 38.711 38.408 0.303 RESID 43 (F): H 7.044 7.044 7.506 -0.462 RESID 44 (G): N 104.034 104.034 107.107 -3.073 RESID 44 (G): CA 45.963 45.963 44.926 1.037 RESID 44 (G): H 7.099 7.099 8.129 -1.030 RESID 45 (G): N 110.240 110.240 108.084 2.156 RESID 45 (G): CA 44.622 44.622 45.884 -1.262 RESID 45 (G): H 8.015 8.015 8.249 -0.234 RESID 46 (V): N 122.532 122.532 120.326 2.206 RESID 46 (V): CA 60.910 60.910 62.985 -2.075 RESID 46 (V): CB 34.444 34.444 32.037 2.407 RESID 46 (V): H 7.854 7.854 7.673 0.181 RESID 47 (G): N 114.605 114.605 112.938 1.667 RESID 47 (G): CA 45.230 45.230 45.674 -0.444 RESID 48 (N): N 121.458 121.458 121.223 0.235 RESID 48 (N): CA 57.494 57.494 57.039 0.455 RESID 48 (N): CB 31.011 31.011 35.936 -4.925 RESID 48 (N): H 8.500 8.500 8.487 0.013 RESID 49 (P): CA 64.978 64.978 65.066 -0.088 RESID 49 (P): CB 30.885 30.885 30.517 0.368 RESID 50 (A): N 110.593 110.593 121.230 -10.637 RESID 50 (A): CA 53.171 53.171 54.248 -1.077 RESID 50 (A): CB 18.404 18.404 18.524 -0.120 RESID 50 (A): H 7.787 7.787 7.274 0.513 RESID 51 (A): N 118.962 118.962 120.835 -1.873 RESID 51 (A): CA 51.037 51.037 52.035 -0.998 RESID 51 (A): CB 19.507 19.507 19.785 -0.278 RESID 51 (A): H 7.436 7.436 7.800 -0.364 RESID 52 (A): N 122.852 122.852 122.741 0.111 RESID 52 (A): CA 50.682 50.682 52.200 -1.518 RESID 52 (A): CB 20.654 20.654 19.148 1.506 RESID 52 (A): H 7.080 7.080 8.087 -1.007 RESID 53 (S): N 119.459 119.459 120.254 -0.795 RESID 53 (S): CA 57.437 57.437 57.646 -0.209 RESID 53 (S): CB 64.914 64.914 63.931 0.983 RESID 53 (S): H 8.916 8.916 8.340 0.576 RESID 54 (R): N 122.357 122.357 124.475 -2.118 RESID 54 (R): CA 59.334 59.334 59.604 -0.270 RESID 54 (R): CB 29.111 29.111 29.139 -0.028 RESID 54 (R): H 8.791 8.791 8.667 0.124 RESID 55 (E): N 114.989 114.989 117.873 -2.884 RESID 55 (E): CA 61.348 61.348 58.639 2.709 RESID 55 (E): CB 28.756 28.756 29.201 -0.445 RESID 55 (E): H 8.214 8.214 8.248 -0.034 RESID 56 (Q): N 121.065 121.065 119.202 1.863 RESID 56 (Q): CA 58.504 58.504 58.535 -0.031 RESID 56 (Q): CB 29.704 29.704 28.568 1.136 RESID 56 (Q): H 7.975 7.975 7.425 0.550 RESID 57 (Q): N 120.192 120.192 119.548 0.644 RESID 57 (Q): CA 60.400 60.400 57.803 2.597 RESID 57 (Q): CB 30.178 30.178 28.303 1.875 RESID 57 (Q): H 8.492 8.492 8.323 0.169 RESID 58 (I): N 120.157 120.157 116.496 3.661 RESID 58 (I): CA 65.952 65.952 64.362 1.590 RESID 58 (I): CB 37.747 37.747 36.222 1.524 RESID 58 (I): H 8.347 8.347 7.829 0.518 RESID 59 (A): N 121.345 121.345 121.781 -0.436 RESID 59 (A): CA 55.304 55.304 55.222 0.082 RESID 59 (A): CB 17.970 17.970 17.902 0.068 RESID 59 (A): H 7.657 7.657 7.444 0.213 RESID 60 (V): N 117.152 117.152 118.974 -1.822 RESID 60 (V): CA 66.208 66.208 65.169 1.039 RESID 60 (V): CB 31.481 31.481 30.388 1.093 RESID 60 (V): H 7.144 7.144 7.418 -0.274 RESID 61 (A): N 123.936 123.936 122.074 1.862 RESID 61 (A): CA 56.371 56.371 55.389 0.982 RESID 61 (A): CB 16.482 16.482 18.410 -1.928 RESID 61 (A): H 8.225 8.225 8.825 -0.600 RESID 62 (N): N 114.116 114.116 117.332 -3.216 RESID 62 (N): CA 56.845 56.845 56.142 0.703 RESID 62 (N): CB 38.356 38.356 38.473 -0.117 RESID 62 (N): H 8.500 8.500 8.510 -0.010 RESID 63 (R): N 122.173 122.173 119.720 2.453 RESID 63 (R): CA 59.926 59.926 58.721 1.205 RESID 63 (R): CB 30.889 30.889 30.326 0.563 RESID 63 (R): H 7.474 7.474 7.688 -0.214 RESID 64 (V): N 121.659 121.659 121.015 0.644 RESID 64 (V): CA 65.852 65.852 66.085 -0.233 RESID 64 (V): CB 31.718 31.718 31.228 0.490 RESID 64 (V): H 8.107 8.107 8.348 -0.241 RESID 65 (L): N 120.681 120.681 120.002 0.679 RESID 65 (L): CA 57.556 57.556 59.045 -1.489 RESID 65 (L): CB 43.333 43.333 40.945 2.388 RESID 65 (L): H 8.948 8.948 8.495 0.453 RESID 66 (A): N 118.509 118.509 121.362 -2.853 RESID 66 (A): CA 54.830 54.830 54.594 0.236 RESID 66 (A): CB 19.155 19.155 18.355 0.800 RESID 66 (A): H 7.390 7.390 7.845 -0.455 RESID 67 (E): N 114.309 114.309 119.180 -4.871 RESID 67 (E): CA 57.700 57.700 58.466 -0.766 RESID 67 (E): CB 32.531 32.531 29.970 2.561 RESID 67 (E): H 7.369 7.369 7.976 -0.607 RESID 68 (Q): N 116.281 116.281 115.821 0.460 RESID 68 (Q): CA 55.778 55.778 56.043 -0.265 RESID 68 (Q): CB 30.889 30.889 31.653 -0.764 RESID 68 (Q): H 8.914 8.914 8.335 0.579 RESID 69 (G): N 109.577 109.577 107.700 1.877 RESID 69 (G): CA 45.941 45.941 44.603 1.338 RESID 69 (G): H 8.134 8.134 7.724 0.410 RESID 70 (L): N 121.331 121.331 116.758 4.573 RESID 70 (L): CA 54.522 54.522 56.489 -1.967 RESID 70 (L): CB 41.954 41.954 41.342 0.612 RESID 70 (L): H 8.519 8.519 8.649 -0.130 RESID 71 (D): N 120.681 120.681 120.000 0.681 RESID 71 (D): CA 57.082 57.082 56.698 0.384 RESID 71 (D): CB 40.844 40.844 40.678 0.167 RESID 71 (D): H 7.718 7.718 7.960 -0.242 RESID 72 (A): N 119.110 119.110 121.558 -2.448 RESID 72 (A): CA 53.289 53.289 53.153 0.136 RESID 72 (A): CB 15.885 15.885 18.405 -2.520 RESID 72 (A): H 8.009 8.009 7.195 0.814 RESID 73 (W): N 117.503 117.503 117.923 -0.420 RESID 73 (W): CA 56.963 56.963 54.389 2.574 RESID 73 (W): CB 28.163 28.163 29.412 -1.249 RESID 73 (W): H 7.791 7.791 7.209 0.582 RESID 74 (P): CA 65.586 65.586 64.684 0.902 RESID 74 (P): CB 32.234 32.234 32.171 0.063 RESID 75 (T): N 111.008 111.008 111.086 -0.078 RESID 75 (T): CA 63.482 63.482 63.362 0.120 RESID 75 (T): CB 68.815 68.815 68.461 0.354 RESID 75 (T): H 8.197 8.197 8.667 -0.470 RESID 76 (C): N 119.131 119.131 120.797 -1.666 RESID 76 (C): CA 54.853 54.853 58.739 -3.886 RESID 76 (C): CB 39.280 39.280 29.799 9.481 RESID 76 (C): H 8.144 8.144 8.180 -0.036 RESID 77 (G): N 110.834 110.834 109.552 1.282 RESID 77 (G): CA 48.430 48.430 45.054 3.376 RESID 77 (G): H 8.774 8.774 8.335 0.439 RESID 78 (A): N 123.300 123.300 127.379 -4.079 RESID 78 (A): CA 53.882 53.882 53.849 0.033 RESID 78 (A): CB 18.563 18.563 16.985 1.578 RESID 78 (A): H 8.142 8.142 7.977 0.165 RESID 80 (S): N 111.423 111.423 111.698 -0.275 RESID 80 (S): CA 59.723 59.723 58.354 1.369 RESID 80 (S): CB 63.648 63.648 65.215 -1.567 RESID 80 (S): H 7.742 7.742 7.835 -0.093 RESID 81 (G): N 111.317 111.317 112.174 -0.857 RESID 81 (G): CA 45.430 45.430 46.062 -0.632 RESID 81 (G): H 7.562 7.562 7.823 -0.261 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.472 -0.258 ----- RESID 6 (S): -1.746 ----- ----- -1.600 0.036 -0.086 RESID 7 (P): ----- ----- ----- -0.590 -1.399 ----- RESID 8 (N): 0.378 ----- ----- -0.645 -4.142 0.211 RESID 9 (W): 1.857 ----- ----- -1.933 0.988 -1.163 RESID 10 (D): 1.605 ----- ----- 1.358 1.061 -0.524 RESID 11 (A): 2.384 ----- ----- -0.093 -0.090 -0.329 RESID 12 (V): 2.490 ----- ----- 0.588 1.214 -0.565 RESID 13 (A): -0.107 ----- ----- -0.409 1.085 0.601 RESID 14 (Q): 4.759 ----- ----- 1.771 -1.073 0.076 RESID 15 (C): 1.199 ----- ----- -0.027 6.882 -0.613 RESID 16 (E): 1.135 ----- ----- 0.854 -0.842 0.684 RESID 17 (S): -4.296 ----- ----- -0.778 2.231 0.179 RESID 18 (G): 3.855 ----- ----- 0.654 ----- -0.260 RESID 19 (G): -1.075 ----- ----- 0.138 ----- -0.682 RESID 20 (N): -3.818 ----- ----- -1.821 -2.352 -1.462 RESID 21 (W): -0.473 ----- ----- -1.848 -1.637 -0.750 RESID 22 (A): -1.179 ----- ----- -3.168 1.206 -0.506 RESID 23 (A): 0.639 ----- ----- 2.570 1.149 -1.036 RESID 24 (N): -0.265 ----- ----- -1.281 -0.129 -0.149 RESID 25 (T): 3.653 ----- ----- -0.165 -0.663 0.777 RESID 26 (G): -2.277 ----- ----- 0.658 ----- -0.048 RESID 27 (N): -1.590 ----- ----- 0.288 -0.478 -0.306 RESID 28 (G): 0.755 ----- ----- -0.541 ----- 0.741 RESID 29 (K): -2.142 ----- ----- -0.792 -0.491 -0.355 RESID 30 (Y): -2.946 ----- ----- 0.652 1.922 -0.033 RESID 31 (G): -1.063 ----- ----- -1.150 ----- 0.794 RESID 32 (G): 3.025 ----- ----- 0.761 ----- 0.643 RESID 33 (L): -3.934 ----- ----- -0.781 -1.260 -0.130 RESID 34 (Q): -5.791 ----- ----- -1.445 -0.402 -0.928 RESID 35 (F): -3.396 ----- ----- 1.571 1.998 -0.175 RESID 36 (K): -6.440 ----- ----- -1.460 -0.028 0.758 RESID 37 (P): ----- ----- ----- 0.853 0.236 ----- RESID 39 (T): 1.807 ----- ----- 0.545 0.948 -0.474 RESID 40 (W): -3.851 ----- ----- 0.434 0.648 -1.016 RESID 41 (A): -4.979 ----- ----- -0.882 1.049 -0.293 RESID 42 (A): -1.568 ----- ----- -1.174 -0.717 -0.319 RESID 43 (F): -2.713 ----- ----- 1.087 0.303 -0.462 RESID 44 (G): -3.073 ----- ----- 1.037 ----- -1.030 RESID 45 (G): 2.156 ----- ----- -1.262 ----- -0.234 RESID 46 (V): 2.206 ----- ----- -2.075 2.407 0.181 RESID 47 (G): 1.667 ----- ----- -0.444 ----- ----- RESID 48 (N): 0.235 ----- ----- 0.455 -4.925 0.013 RESID 49 (P): ----- ----- ----- -0.088 0.368 ----- RESID 50 (A): -10.637 ----- ----- -1.077 -0.120 0.513 RESID 51 (A): -1.873 ----- ----- -0.998 -0.278 -0.364 RESID 52 (A): 0.111 ----- ----- -1.518 1.506 -1.007 RESID 53 (S): -0.795 ----- ----- -0.209 0.983 0.576 RESID 54 (R): -2.118 ----- ----- -0.270 -0.028 0.124 RESID 55 (E): -2.884 ----- ----- 2.709 -0.445 -0.034 RESID 56 (Q): 1.863 ----- ----- -0.031 1.136 0.550 RESID 57 (Q): 0.644 ----- ----- 2.597 1.875 0.169 RESID 58 (I): 3.661 ----- ----- 1.590 1.524 0.518 RESID 59 (A): -0.436 ----- ----- 0.082 0.068 0.213 RESID 60 (V): -1.822 ----- ----- 1.039 1.093 -0.274 RESID 61 (A): 1.862 ----- ----- 0.982 -1.928 -0.600 RESID 62 (N): -3.216 ----- ----- 0.703 -0.117 -0.010 RESID 63 (R): 2.453 ----- ----- 1.205 0.563 -0.214 RESID 64 (V): 0.644 ----- ----- -0.233 0.490 -0.241 RESID 65 (L): 0.679 ----- ----- -1.489 2.388 0.453 RESID 66 (A): -2.853 ----- ----- 0.236 0.800 -0.455 RESID 67 (E): -4.871 ----- ----- -0.766 2.561 -0.607 RESID 68 (Q): 0.460 ----- ----- -0.265 -0.764 0.579 RESID 69 (G): 1.877 ----- ----- 1.338 ----- 0.410 RESID 70 (L): 4.573 ----- ----- -1.967 0.612 -0.130 RESID 71 (D): 0.681 ----- ----- 0.384 0.167 -0.242 RESID 72 (A): -2.448 ----- ----- 0.136 -2.520 0.814 RESID 73 (W): -0.420 ----- ----- 2.574 -1.249 0.582 RESID 74 (P): ----- ----- ----- 0.902 0.063 ----- RESID 75 (T): -0.078 ----- ----- 0.120 0.354 -0.470 RESID 76 (C): -1.666 ----- ----- -3.886 9.481 -0.036 RESID 77 (G): 1.282 ----- ----- 3.376 ----- 0.439 RESID 78 (A): -4.079 ----- ----- 0.033 1.578 0.165 RESID 80 (S): -0.275 ----- ----- 1.369 -1.567 -0.093 RESID 81 (G): -0.857 ----- ----- -0.632 ----- -0.261 DATA CS_STAT_INFO N RMS: 2.848 ppm Count: 71 Average Difference: 0.613 +/- 2.801 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 76 Average Difference: 0.021 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 2.053 ppm Count: 63 Average Difference: -0.366 +/- 2.037 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 70 Average Difference: 0.108 +/- 0.535 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 110.619 -0.414 RESID 4 (G): CA 44.519 44.519 44.871 -0.352 RESID 4 (G): H 8.067 8.067 8.456 -0.389 RESID 5 (P): CA 63.030 63.030 62.477 0.553 RESID 5 (P): CB 32.458 32.458 32.720 -0.262 RESID 6 (S): N 116.630 116.630 118.653 -2.023 RESID 6 (S): CA 56.015 56.015 56.804 -0.789 RESID 6 (S): CB 63.363 63.363 63.724 -0.361 RESID 6 (S): H 8.304 8.304 8.395 -0.091 RESID 7 (P): CA 62.430 62.430 63.219 -0.790 RESID 7 (P): CB 30.960 30.960 32.119 -1.159 RESID 8 (N): N 120.122 120.122 118.292 1.830 RESID 8 (N): CA 50.800 50.800 51.639 -0.839 RESID 8 (N): CB 36.222 36.222 41.513 -5.291 RESID 8 (N): H 8.667 8.667 8.121 0.546 RESID 9 (W): N 123.684 123.684 121.719 1.965 RESID 9 (W): CA 59.215 59.215 61.079 -1.864 RESID 9 (W): CB 30.780 30.780 29.646 1.134 RESID 9 (W): H 7.691 7.691 8.764 -1.073 RESID 10 (D): N 118.132 118.132 118.713 -0.581 RESID 10 (D): CA 58.622 58.622 57.967 0.655 RESID 10 (D): CB 40.844 40.844 40.650 0.194 RESID 10 (D): H 8.320 8.320 8.778 -0.458 RESID 11 (A): N 124.299 124.299 122.336 1.963 RESID 11 (A): CA 54.593 54.593 54.786 -0.193 RESID 11 (A): CB 18.681 18.681 18.592 0.089 RESID 11 (A): H 7.395 7.395 7.637 -0.242 RESID 12 (V): N 120.997 120.997 118.265 2.732 RESID 12 (V): CA 66.682 66.682 66.091 0.591 RESID 12 (V): CB 31.481 31.481 30.463 1.018 RESID 12 (V): H 7.464 7.464 8.073 -0.609 RESID 13 (A): N 121.205 121.205 121.409 -0.204 RESID 13 (A): CA 54.711 54.711 55.183 -0.472 RESID 13 (A): CB 18.918 18.918 17.838 1.080 RESID 13 (A): H 8.523 8.523 8.087 0.436 RESID 14 (Q): N 120.926 120.926 115.875 5.051 RESID 14 (Q): CA 58.978 58.978 57.082 1.896 RESID 14 (Q): CB 27.689 27.689 28.909 -1.220 RESID 14 (Q): H 8.046 8.046 7.950 0.096 RESID 15 (C): N 118.916 118.916 117.678 1.238 RESID 15 (C): CA 59.334 59.334 59.329 0.005 RESID 15 (C): CB 35.748 35.748 28.682 7.066 RESID 15 (C): H 7.108 7.108 7.859 -0.751 RESID 16 (E): N 120.227 120.227 119.419 0.808 RESID 16 (E): CA 58.978 58.978 58.060 0.918 RESID 16 (E): CB 30.051 30.051 30.583 -0.532 RESID 16 (E): H 8.776 8.776 8.420 0.356 RESID 17 (S): N 109.577 109.577 112.136 -2.559 RESID 17 (S): CA 57.771 57.771 58.330 -0.559 RESID 17 (S): CB 66.563 66.563 64.609 1.954 RESID 17 (S): H 8.467 8.467 8.037 0.430 RESID 18 (G): N 113.669 113.669 109.044 4.625 RESID 18 (G): CA 46.652 46.652 45.101 1.551 RESID 18 (G): H 7.598 7.598 7.724 -0.126 RESID 19 (G): N 106.884 106.884 106.708 0.176 RESID 19 (G): CA 45.467 45.467 45.298 0.169 RESID 19 (G): H 7.476 7.476 7.745 -0.269 RESID 20 (N): N 116.428 116.428 120.005 -3.577 RESID 20 (N): CA 50.445 50.445 52.526 -2.082 RESID 20 (N): CB 38.510 38.510 39.659 -1.149 RESID 20 (N): H 6.580 6.580 7.753 -1.173 RESID 21 (W): N 124.313 124.313 126.630 -2.317 RESID 21 (W): CA 60.400 60.400 60.385 0.015 RESID 21 (W): CB 27.689 27.689 29.344 -1.655 RESID 21 (W): H 8.262 8.262 8.846 -0.584 RESID 22 (A): N 120.192 120.192 119.280 0.912 RESID 22 (A): CA 50.208 50.208 53.366 -3.158 RESID 22 (A): CB 19.037 19.037 17.974 1.063 RESID 22 (A): H 7.668 7.668 8.288 -0.620 RESID 23 (A): N 121.314 121.314 120.631 0.683 RESID 23 (A): CA 54.711 54.711 52.328 2.383 RESID 23 (A): CB 18.701 18.701 17.128 1.573 RESID 23 (A): H 6.929 6.929 8.030 -1.101 RESID 24 (N): N 119.494 119.494 119.684 -0.190 RESID 24 (N): CA 52.459 52.459 54.010 -1.551 RESID 24 (N): CB 37.170 37.170 37.926 -0.756 RESID 24 (N): H 8.678 8.678 8.981 -0.303 RESID 25 (T): N 113.697 113.697 112.127 1.570 RESID 25 (T): CA 61.941 61.941 61.867 0.074 RESID 25 (T): CB 69.171 69.171 69.739 -0.568 RESID 25 (T): H 9.174 9.174 7.881 1.293 RESID 26 (G): N 110.554 110.554 112.127 -1.573 RESID 26 (G): CA 45.822 45.822 45.276 0.546 RESID 26 (G): H 8.381 8.381 7.978 0.403 RESID 27 (N): N 118.272 118.272 119.364 -1.092 RESID 27 (N): CA 51.985 51.985 51.456 0.529 RESID 27 (N): CB 37.436 37.436 37.857 -0.421 RESID 27 (N): H 7.718 7.718 8.405 -0.687 RESID 28 (G): N 108.669 108.669 106.734 1.935 RESID 28 (G): CA 45.348 45.348 45.974 -0.626 RESID 28 (G): H 8.287 8.287 7.528 0.759 RESID 29 (K): N 116.881 116.881 118.731 -1.850 RESID 29 (K): CA 54.119 54.119 55.233 -1.114 RESID 29 (K): CB 35.184 35.184 35.953 -0.769 RESID 29 (K): H 7.256 7.256 7.309 -0.053 RESID 30 (Y): N 115.548 115.548 119.911 -4.363 RESID 30 (Y): CA 58.148 58.148 57.499 0.649 RESID 30 (Y): CB 44.163 44.163 41.897 2.266 RESID 30 (Y): H 8.421 8.421 8.060 0.361 RESID 31 (G): N 110.774 110.774 111.245 -0.471 RESID 31 (G): CA 44.767 44.767 45.971 -1.204 RESID 31 (G): H 9.969 9.969 8.800 1.169 RESID 32 (G): N 109.262 109.262 106.979 2.283 RESID 32 (G): CA 46.193 46.193 44.712 1.481 RESID 32 (G): H 9.008 9.008 7.759 1.249 RESID 33 (L): N 115.269 115.269 120.137 -4.868 RESID 33 (L): CA 52.815 52.815 52.680 0.135 RESID 33 (L): CB 41.556 41.556 41.146 0.410 RESID 33 (L): H 7.843 7.843 7.363 0.480 RESID 34 (Q): N 112.176 112.176 117.309 -5.133 RESID 34 (Q): CA 55.304 55.304 57.104 -1.800 RESID 34 (Q): CB 27.333 27.333 27.784 -0.451 RESID 34 (Q): H 7.321 7.321 8.084 -0.763 RESID 35 (F): N 116.246 116.246 120.639 -4.393 RESID 35 (F): CA 59.334 59.334 56.276 3.058 RESID 35 (F): CB 41.793 41.793 39.775 2.018 RESID 35 (F): H 7.708 7.708 8.019 -0.311 RESID 36 (K): N 122.039 122.039 128.250 -6.211 RESID 36 (K): CA 54.711 54.711 56.141 -1.430 RESID 36 (K): CB 32.193 32.193 31.974 0.219 RESID 36 (K): H 9.110 9.110 8.475 0.635 RESID 37 (P): CA 66.626 66.626 65.472 1.154 RESID 37 (P): CB 32.234 32.234 31.989 0.245 RESID 39 (T): N 115.976 115.976 113.888 2.088 RESID 39 (T): CA 65.971 65.971 65.272 0.700 RESID 39 (T): CB 69.550 69.550 68.446 1.104 RESID 39 (T): H 7.046 7.046 7.483 -0.437 RESID 40 (W): N 120.053 120.053 123.715 -3.662 RESID 40 (W): CA 60.163 60.163 59.642 0.521 RESID 40 (W): CB 30.317 30.317 29.471 0.846 RESID 40 (W): H 7.810 7.810 7.854 -0.044 RESID 41 (A): N 117.049 117.049 121.945 -4.896 RESID 41 (A): CA 54.119 54.119 54.995 -0.875 RESID 41 (A): CB 18.800 18.800 17.719 1.081 RESID 41 (A): H 8.117 8.117 8.275 -0.158 RESID 42 (A): N 120.416 120.416 121.934 -1.518 RESID 42 (A): CA 53.408 53.408 54.603 -1.195 RESID 42 (A): CB 18.020 18.020 18.760 -0.740 RESID 42 (A): H 7.678 7.678 7.924 -0.246 RESID 43 (F): N 113.805 113.805 116.461 -2.656 RESID 43 (F): CA 57.911 57.911 57.441 0.470 RESID 43 (F): CB 38.711 38.711 38.847 -0.136 RESID 43 (F): H 7.044 7.044 7.587 -0.543 RESID 44 (G): N 104.034 104.034 107.197 -3.163 RESID 44 (G): CA 45.963 45.963 44.793 1.170 RESID 44 (G): H 7.099 7.099 8.118 -1.019 RESID 45 (G): N 110.240 110.240 107.843 2.397 RESID 45 (G): CA 44.622 44.622 45.602 -0.980 RESID 45 (G): H 8.015 8.015 8.068 -0.053 RESID 46 (V): N 122.532 122.532 120.338 2.194 RESID 46 (V): CA 60.910 60.910 62.244 -1.334 RESID 46 (V): CB 34.444 34.444 32.721 1.723 RESID 46 (V): H 7.854 7.854 7.865 -0.011 RESID 47 (G): N 114.605 114.605 114.349 0.256 RESID 47 (G): CA 45.230 45.230 45.828 -0.598 RESID 48 (N): N 121.458 121.458 120.987 0.471 RESID 48 (N): CA 57.494 57.494 57.698 -0.204 RESID 48 (N): CB 31.011 31.011 37.261 -6.250 RESID 48 (N): H 8.500 8.500 8.494 0.006 RESID 49 (P): CA 64.978 64.978 64.908 0.070 RESID 49 (P): CB 30.885 30.885 30.610 0.275 RESID 50 (A): N 110.593 110.593 120.675 -10.082 RESID 50 (A): CA 53.171 53.171 53.955 -0.784 RESID 50 (A): CB 18.404 18.404 18.445 -0.041 RESID 50 (A): H 7.787 7.787 7.374 0.413 RESID 51 (A): N 118.962 118.962 120.554 -1.592 RESID 51 (A): CA 51.037 51.037 52.194 -1.157 RESID 51 (A): CB 19.507 19.507 20.439 -0.932 RESID 51 (A): H 7.436 7.436 7.754 -0.318 RESID 52 (A): N 122.852 122.852 123.260 -0.408 RESID 52 (A): CA 50.682 50.682 52.446 -1.764 RESID 52 (A): CB 20.654 20.654 18.791 1.863 RESID 52 (A): H 7.080 7.080 8.037 -0.957 RESID 53 (S): N 119.459 119.459 119.685 -0.226 RESID 53 (S): CA 57.437 57.437 57.438 -0.001 RESID 53 (S): CB 64.914 64.914 64.056 0.857 RESID 53 (S): H 8.916 8.916 8.375 0.541 RESID 54 (R): N 122.357 122.357 123.741 -1.384 RESID 54 (R): CA 59.334 59.334 59.989 -0.655 RESID 54 (R): CB 29.111 29.111 29.293 -0.182 RESID 54 (R): H 8.791 8.791 8.673 0.118 RESID 55 (E): N 114.989 114.989 117.933 -2.944 RESID 55 (E): CA 61.348 61.348 58.693 2.655 RESID 55 (E): CB 28.756 28.756 29.334 -0.577 RESID 55 (E): H 8.214 8.214 8.419 -0.205 RESID 56 (Q): N 121.065 121.065 119.201 1.864 RESID 56 (Q): CA 58.504 58.504 58.588 -0.084 RESID 56 (Q): CB 29.704 29.704 28.486 1.218 RESID 56 (Q): H 7.975 7.975 7.484 0.491 RESID 57 (Q): N 120.192 120.192 119.910 0.282 RESID 57 (Q): CA 60.400 60.400 58.092 2.308 RESID 57 (Q): CB 30.178 30.178 28.258 1.920 RESID 57 (Q): H 8.492 8.492 8.431 0.061 RESID 58 (I): N 120.157 120.157 116.572 3.585 RESID 58 (I): CA 65.952 65.952 64.063 1.889 RESID 58 (I): CB 37.747 37.747 36.328 1.419 RESID 58 (I): H 8.347 8.347 7.841 0.506 RESID 59 (A): N 121.345 121.345 122.165 -0.820 RESID 59 (A): CA 55.304 55.304 55.341 -0.037 RESID 59 (A): CB 17.970 17.970 17.924 0.046 RESID 59 (A): H 7.657 7.657 7.600 0.057 RESID 60 (V): N 117.152 117.152 118.986 -1.834 RESID 60 (V): CA 66.208 66.208 65.324 0.884 RESID 60 (V): CB 31.481 31.481 30.407 1.073 RESID 60 (V): H 7.144 7.144 7.529 -0.385 RESID 61 (A): N 123.936 123.936 122.103 1.833 RESID 61 (A): CA 56.371 56.371 55.458 0.913 RESID 61 (A): CB 16.482 16.482 18.328 -1.846 RESID 61 (A): H 8.225 8.225 8.657 -0.432 RESID 62 (N): N 114.116 114.116 116.800 -2.684 RESID 62 (N): CA 56.845 56.845 56.101 0.744 RESID 62 (N): CB 38.356 38.356 38.675 -0.319 RESID 62 (N): H 8.500 8.500 8.467 0.033 RESID 63 (R): N 122.173 122.173 119.967 2.206 RESID 63 (R): CA 59.926 59.926 58.770 1.157 RESID 63 (R): CB 30.889 30.889 30.498 0.391 RESID 63 (R): H 7.474 7.474 7.739 -0.265 RESID 64 (V): N 121.659 121.659 121.259 0.400 RESID 64 (V): CA 65.852 65.852 66.308 -0.456 RESID 64 (V): CB 31.718 31.718 31.248 0.470 RESID 64 (V): H 8.107 8.107 8.561 -0.454 RESID 65 (L): N 120.681 120.681 119.975 0.706 RESID 65 (L): CA 57.556 57.556 58.980 -1.423 RESID 65 (L): CB 43.333 43.333 40.904 2.429 RESID 65 (L): H 8.948 8.948 8.220 0.728 RESID 66 (A): N 118.509 118.509 121.228 -2.719 RESID 66 (A): CA 54.830 54.830 54.543 0.287 RESID 66 (A): CB 19.155 19.155 18.343 0.812 RESID 66 (A): H 7.390 7.390 7.774 -0.384 RESID 67 (E): N 114.309 114.309 119.008 -4.699 RESID 67 (E): CA 57.700 57.700 58.772 -1.072 RESID 67 (E): CB 32.531 32.531 30.144 2.387 RESID 67 (E): H 7.369 7.369 7.911 -0.542 RESID 68 (Q): N 116.281 116.281 116.109 0.172 RESID 68 (Q): CA 55.778 55.778 56.085 -0.307 RESID 68 (Q): CB 30.889 30.889 31.711 -0.822 RESID 68 (Q): H 8.914 8.914 8.264 0.650 RESID 69 (G): N 109.577 109.577 107.469 2.108 RESID 69 (G): CA 45.941 45.941 44.645 1.296 RESID 69 (G): H 8.134 8.134 7.688 0.446 RESID 70 (L): N 121.331 121.331 116.792 4.539 RESID 70 (L): CA 54.522 54.522 56.923 -2.401 RESID 70 (L): CB 41.954 41.954 41.468 0.486 RESID 70 (L): H 8.519 8.519 8.591 -0.072 RESID 71 (D): N 120.681 120.681 120.513 0.168 RESID 71 (D): CA 57.082 57.082 56.279 0.803 RESID 71 (D): CB 40.844 40.844 39.280 1.564 RESID 71 (D): H 7.718 7.718 8.211 -0.493 RESID 72 (A): N 119.110 119.110 120.940 -1.830 RESID 72 (A): CA 53.289 53.289 53.147 0.142 RESID 72 (A): CB 15.885 15.885 18.343 -2.458 RESID 72 (A): H 8.009 8.009 7.513 0.496 RESID 73 (W): N 117.503 117.503 116.786 0.717 RESID 73 (W): CA 56.963 56.963 54.624 2.339 RESID 73 (W): CB 28.163 28.163 29.400 -1.237 RESID 73 (W): H 7.791 7.791 7.555 0.236 RESID 74 (P): CA 65.586 65.586 64.905 0.681 RESID 74 (P): CB 32.234 32.234 31.928 0.306 RESID 75 (T): N 111.008 111.008 112.278 -1.270 RESID 75 (T): CA 63.482 63.482 63.938 -0.456 RESID 75 (T): CB 68.815 68.815 68.948 -0.133 RESID 75 (T): H 8.197 8.197 8.709 -0.512 RESID 76 (C): N 119.131 119.131 118.112 1.019 RESID 76 (C): CA 54.853 54.853 57.378 -2.525 RESID 76 (C): CB 39.280 39.280 30.369 8.911 RESID 76 (C): H 8.144 8.144 8.050 0.094 RESID 77 (G): N 110.834 110.834 108.193 2.641 RESID 77 (G): CA 48.430 48.430 44.822 3.608 RESID 77 (G): H 8.774 8.774 8.158 0.616 RESID 78 (A): N 123.300 123.300 126.711 -3.411 RESID 78 (A): CA 53.882 53.882 53.424 0.458 RESID 78 (A): CB 18.563 18.563 16.810 1.753 RESID 78 (A): H 8.142 8.142 7.681 0.461 RESID 80 (S): N 111.423 111.423 112.776 -1.353 RESID 80 (S): CA 59.723 59.723 58.480 1.243 RESID 80 (S): CB 63.648 63.648 64.631 -0.983 RESID 80 (S): H 7.742 7.742 7.830 -0.088 RESID 81 (G): N 111.317 111.317 111.276 0.041 RESID 81 (G): CA 45.430 45.430 45.642 -0.212 RESID 81 (G): H 7.562 7.562 7.691 -0.129 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.553 -0.262 ----- RESID 6 (S): -2.023 ----- ----- -0.789 -0.361 -0.091 RESID 7 (P): ----- ----- ----- -0.790 -1.159 ----- RESID 8 (N): 1.830 ----- ----- -0.839 -5.291 0.546 RESID 9 (W): 1.965 ----- ----- -1.864 1.134 -1.073 RESID 10 (D): -0.581 ----- ----- 0.655 0.194 -0.458 RESID 11 (A): 1.963 ----- ----- -0.193 0.089 -0.242 RESID 12 (V): 2.732 ----- ----- 0.591 1.018 -0.609 RESID 13 (A): -0.204 ----- ----- -0.472 1.080 0.436 RESID 14 (Q): 5.051 ----- ----- 1.896 -1.220 0.096 RESID 15 (C): 1.238 ----- ----- 0.005 7.066 -0.751 RESID 16 (E): 0.808 ----- ----- 0.918 -0.532 0.356 RESID 17 (S): -2.559 ----- ----- -0.559 1.954 0.430 RESID 18 (G): 4.625 ----- ----- 1.551 ----- -0.126 RESID 19 (G): 0.176 ----- ----- 0.169 ----- -0.269 RESID 20 (N): -3.577 ----- ----- -2.082 -1.149 -1.173 RESID 21 (W): -2.317 ----- ----- 0.015 -1.655 -0.584 RESID 22 (A): 0.912 ----- ----- -3.158 1.063 -0.620 RESID 23 (A): 0.683 ----- ----- 2.383 1.573 -1.101 RESID 24 (N): -0.190 ----- ----- -1.551 -0.756 -0.303 RESID 25 (T): 1.570 ----- ----- 0.074 -0.568 1.293 RESID 26 (G): -1.573 ----- ----- 0.546 ----- 0.403 RESID 27 (N): -1.092 ----- ----- 0.529 -0.421 -0.687 RESID 28 (G): 1.935 ----- ----- -0.626 ----- 0.759 RESID 29 (K): -1.850 ----- ----- -1.114 -0.769 -0.053 RESID 30 (Y): -4.363 ----- ----- 0.649 2.266 0.361 RESID 31 (G): -0.471 ----- ----- -1.204 ----- 1.169 RESID 32 (G): 2.283 ----- ----- 1.481 ----- 1.249 RESID 33 (L): -4.868 ----- ----- 0.135 0.410 0.480 RESID 34 (Q): -5.133 ----- ----- -1.800 -0.451 -0.763 RESID 35 (F): -4.393 ----- ----- 3.058 2.018 -0.311 RESID 36 (K): -6.211 ----- ----- -1.430 0.219 0.635 RESID 37 (P): ----- ----- ----- 1.154 0.245 ----- RESID 39 (T): 2.088 ----- ----- 0.700 1.104 -0.437 RESID 40 (W): -3.662 ----- ----- 0.521 0.846 -0.044 RESID 41 (A): -4.896 ----- ----- -0.875 1.081 -0.158 RESID 42 (A): -1.518 ----- ----- -1.195 -0.740 -0.246 RESID 43 (F): -2.656 ----- ----- 0.470 -0.136 -0.543 RESID 44 (G): -3.163 ----- ----- 1.170 ----- -1.019 RESID 45 (G): 2.397 ----- ----- -0.980 ----- -0.053 RESID 46 (V): 2.194 ----- ----- -1.334 1.723 -0.011 RESID 47 (G): 0.256 ----- ----- -0.598 ----- ----- RESID 48 (N): 0.471 ----- ----- -0.204 -6.250 0.006 RESID 49 (P): ----- ----- ----- 0.070 0.275 ----- RESID 50 (A): -10.082 ----- ----- -0.784 -0.041 0.413 RESID 51 (A): -1.592 ----- ----- -1.157 -0.932 -0.318 RESID 52 (A): -0.408 ----- ----- -1.764 1.863 -0.957 RESID 53 (S): -0.226 ----- ----- -0.001 0.857 0.541 RESID 54 (R): -1.384 ----- ----- -0.655 -0.182 0.118 RESID 55 (E): -2.944 ----- ----- 2.655 -0.577 -0.205 RESID 56 (Q): 1.864 ----- ----- -0.084 1.218 0.491 RESID 57 (Q): 0.282 ----- ----- 2.308 1.920 0.061 RESID 58 (I): 3.585 ----- ----- 1.889 1.419 0.506 RESID 59 (A): -0.820 ----- ----- -0.037 0.046 0.057 RESID 60 (V): -1.834 ----- ----- 0.884 1.073 -0.385 RESID 61 (A): 1.833 ----- ----- 0.913 -1.846 -0.432 RESID 62 (N): -2.684 ----- ----- 0.744 -0.319 0.033 RESID 63 (R): 2.206 ----- ----- 1.157 0.391 -0.265 RESID 64 (V): 0.400 ----- ----- -0.456 0.470 -0.454 RESID 65 (L): 0.706 ----- ----- -1.423 2.429 0.728 RESID 66 (A): -2.719 ----- ----- 0.287 0.812 -0.384 RESID 67 (E): -4.699 ----- ----- -1.072 2.387 -0.542 RESID 68 (Q): 0.172 ----- ----- -0.307 -0.822 0.650 RESID 69 (G): 2.108 ----- ----- 1.296 ----- 0.446 RESID 70 (L): 4.539 ----- ----- -2.401 0.486 -0.072 RESID 71 (D): 0.168 ----- ----- 0.803 1.564 -0.493 RESID 72 (A): -1.830 ----- ----- 0.142 -2.458 0.496 RESID 73 (W): 0.717 ----- ----- 2.339 -1.237 0.236 RESID 74 (P): ----- ----- ----- 0.681 0.306 ----- RESID 75 (T): -1.270 ----- ----- -0.456 -0.133 -0.512 RESID 76 (C): 1.019 ----- ----- -2.525 8.911 0.094 RESID 77 (G): 2.641 ----- ----- 3.608 ----- 0.616 RESID 78 (A): -3.411 ----- ----- 0.458 1.753 0.461 RESID 80 (S): -1.353 ----- ----- 1.243 -0.983 -0.088 RESID 81 (G): 0.041 ----- ----- -0.212 ----- -0.129 DATA CS_STAT_INFO N RMS: 2.781 ppm Count: 71 Average Difference: 0.528 +/- 2.750 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 76 Average Difference: -0.044 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 2.100 ppm Count: 63 Average Difference: -0.349 +/- 2.087 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 70 Average Difference: 0.046 +/- 0.555 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 111.504 -1.299 RESID 4 (G): CA 44.519 44.519 44.832 -0.313 RESID 4 (G): H 8.067 8.067 8.180 -0.113 RESID 5 (P): CA 63.030 63.030 62.503 0.527 RESID 5 (P): CB 32.458 32.458 32.569 -0.112 RESID 6 (S): N 116.630 116.630 117.959 -1.329 RESID 6 (S): CA 56.015 56.015 57.771 -1.756 RESID 6 (S): CB 63.363 63.363 63.217 0.146 RESID 6 (S): H 8.304 8.304 8.424 -0.120 RESID 7 (P): CA 62.430 62.430 62.728 -0.298 RESID 7 (P): CB 30.960 30.960 32.177 -1.217 RESID 8 (N): N 120.122 120.122 121.860 -1.738 RESID 8 (N): CA 50.800 50.800 51.430 -0.630 RESID 8 (N): CB 36.222 36.222 37.562 -1.339 RESID 8 (N): H 8.667 8.667 8.706 -0.039 RESID 9 (W): N 123.684 123.684 125.061 -1.377 RESID 9 (W): CA 59.215 59.215 60.900 -1.685 RESID 9 (W): CB 30.780 30.780 29.794 0.986 RESID 9 (W): H 7.691 7.691 8.123 -0.432 RESID 10 (D): N 118.132 118.132 119.164 -1.032 RESID 10 (D): CA 58.622 58.622 57.331 1.291 RESID 10 (D): CB 40.844 40.844 40.771 0.073 RESID 10 (D): H 8.320 8.320 8.382 -0.062 RESID 11 (A): N 124.299 124.299 122.384 1.915 RESID 11 (A): CA 54.593 54.593 54.891 -0.298 RESID 11 (A): CB 18.681 18.681 18.656 0.025 RESID 11 (A): H 7.395 7.395 8.308 -0.913 RESID 12 (V): N 120.997 120.997 117.599 3.398 RESID 12 (V): CA 66.682 66.682 66.125 0.557 RESID 12 (V): CB 31.481 31.481 30.190 1.291 RESID 12 (V): H 7.464 7.464 7.947 -0.483 RESID 13 (A): N 121.205 121.205 121.867 -0.662 RESID 13 (A): CA 54.711 54.711 55.108 -0.397 RESID 13 (A): CB 18.918 18.918 17.672 1.246 RESID 13 (A): H 8.523 8.523 7.678 0.845 RESID 14 (Q): N 120.926 120.926 116.856 4.070 RESID 14 (Q): CA 58.978 58.978 57.824 1.154 RESID 14 (Q): CB 27.689 27.689 28.801 -1.112 RESID 14 (Q): H 8.046 8.046 8.055 -0.009 RESID 15 (C): N 118.916 118.916 117.762 1.154 RESID 15 (C): CA 59.334 59.334 59.530 -0.196 RESID 15 (C): CB 35.748 35.748 28.876 6.872 RESID 15 (C): H 7.108 7.108 7.681 -0.573 RESID 16 (E): N 120.227 120.227 119.530 0.697 RESID 16 (E): CA 58.978 58.978 58.363 0.615 RESID 16 (E): CB 30.051 30.051 30.616 -0.565 RESID 16 (E): H 8.776 8.776 8.387 0.389 RESID 17 (S): N 109.577 109.577 112.681 -3.104 RESID 17 (S): CA 57.771 57.771 58.018 -0.247 RESID 17 (S): CB 66.563 66.563 64.381 2.182 RESID 17 (S): H 8.467 8.467 8.365 0.102 RESID 18 (G): N 113.669 113.669 108.752 4.917 RESID 18 (G): CA 46.652 46.652 45.143 1.509 RESID 18 (G): H 7.598 7.598 7.687 -0.089 RESID 19 (G): N 106.884 106.884 106.786 0.098 RESID 19 (G): CA 45.467 45.467 45.384 0.083 RESID 19 (G): H 7.476 7.476 7.611 -0.135 RESID 20 (N): N 116.428 116.428 120.736 -4.308 RESID 20 (N): CA 50.445 50.445 52.551 -2.106 RESID 20 (N): CB 38.510 38.510 39.555 -1.045 RESID 20 (N): H 6.580 6.580 7.726 -1.146 RESID 21 (W): N 124.313 124.313 124.198 0.115 RESID 21 (W): CA 60.400 60.400 59.071 1.329 RESID 21 (W): CB 27.689 27.689 29.895 -2.206 RESID 21 (W): H 8.262 8.262 8.986 -0.724 RESID 22 (A): N 120.192 120.192 119.415 0.777 RESID 22 (A): CA 50.208 50.208 50.588 -0.380 RESID 22 (A): CB 19.037 19.037 17.553 1.484 RESID 22 (A): H 7.668 7.668 8.018 -0.350 RESID 23 (A): N 121.314 121.314 123.467 -2.153 RESID 23 (A): CA 54.711 54.711 52.174 2.537 RESID 23 (A): CB 18.701 18.701 17.283 1.418 RESID 23 (A): H 6.929 6.929 8.393 -1.464 RESID 24 (N): N 119.494 119.494 117.079 2.415 RESID 24 (N): CA 52.459 52.459 53.221 -0.762 RESID 24 (N): CB 37.170 37.170 38.701 -1.531 RESID 24 (N): H 8.678 8.678 8.000 0.678 RESID 25 (T): N 113.697 113.697 113.587 0.110 RESID 25 (T): CA 61.941 61.941 61.888 0.053 RESID 25 (T): CB 69.171 69.171 68.156 1.015 RESID 25 (T): H 9.174 9.174 7.816 1.358 RESID 26 (G): N 110.554 110.554 111.313 -0.759 RESID 26 (G): CA 45.822 45.822 45.911 -0.089 RESID 26 (G): H 8.381 8.381 7.701 0.680 RESID 27 (N): N 118.272 118.272 120.840 -2.568 RESID 27 (N): CA 51.985 51.985 51.942 0.043 RESID 27 (N): CB 37.436 37.436 38.070 -0.634 RESID 27 (N): H 7.718 7.718 8.483 -0.765 RESID 28 (G): N 108.669 108.669 107.824 0.845 RESID 28 (G): CA 45.348 45.348 45.743 -0.395 RESID 28 (G): H 8.287 8.287 7.753 0.534 RESID 29 (K): N 116.881 116.881 118.687 -1.806 RESID 29 (K): CA 54.119 54.119 56.053 -1.934 RESID 29 (K): CB 35.184 35.184 33.837 1.347 RESID 29 (K): H 7.256 7.256 7.410 -0.154 RESID 30 (Y): N 115.548 115.548 118.953 -3.405 RESID 30 (Y): CA 58.148 58.148 57.553 0.595 RESID 30 (Y): CB 44.163 44.163 41.869 2.294 RESID 30 (Y): H 8.421 8.421 8.235 0.186 RESID 31 (G): N 110.774 110.774 110.889 -0.115 RESID 31 (G): CA 44.767 44.767 45.845 -1.078 RESID 31 (G): H 9.969 9.969 8.709 1.260 RESID 32 (G): N 109.262 109.262 107.358 1.904 RESID 32 (G): CA 46.193 46.193 44.955 1.238 RESID 32 (G): H 9.008 9.008 7.524 1.484 RESID 33 (L): N 115.269 115.269 120.708 -5.439 RESID 33 (L): CA 52.815 52.815 52.983 -0.168 RESID 33 (L): CB 41.556 41.556 41.504 0.052 RESID 33 (L): H 7.843 7.843 7.288 0.555 RESID 34 (Q): N 112.176 112.176 113.924 -1.748 RESID 34 (Q): CA 55.304 55.304 56.862 -1.558 RESID 34 (Q): CB 27.333 27.333 26.567 0.766 RESID 34 (Q): H 7.321 7.321 7.857 -0.536 RESID 35 (F): N 116.246 116.246 121.843 -5.597 RESID 35 (F): CA 59.334 59.334 58.007 1.327 RESID 35 (F): CB 41.793 41.793 39.609 2.184 RESID 35 (F): H 7.708 7.708 7.840 -0.132 RESID 36 (K): N 122.039 122.039 128.821 -6.782 RESID 36 (K): CA 54.711 54.711 55.986 -1.275 RESID 36 (K): CB 32.193 32.193 31.631 0.562 RESID 36 (K): H 9.110 9.110 8.226 0.884 RESID 37 (P): CA 66.626 66.626 65.757 0.869 RESID 37 (P): CB 32.234 32.234 31.961 0.273 RESID 39 (T): N 115.976 115.976 114.120 1.856 RESID 39 (T): CA 65.971 65.971 65.315 0.656 RESID 39 (T): CB 69.550 69.550 68.603 0.947 RESID 39 (T): H 7.046 7.046 7.437 -0.391 RESID 40 (W): N 120.053 120.053 124.171 -4.118 RESID 40 (W): CA 60.163 60.163 59.793 0.370 RESID 40 (W): CB 30.317 30.317 29.724 0.593 RESID 40 (W): H 7.810 7.810 8.718 -0.908 RESID 41 (A): N 117.049 117.049 122.007 -4.958 RESID 41 (A): CA 54.119 54.119 55.083 -0.964 RESID 41 (A): CB 18.800 18.800 17.767 1.033 RESID 41 (A): H 8.117 8.117 8.654 -0.537 RESID 42 (A): N 120.416 120.416 121.749 -1.333 RESID 42 (A): CA 53.408 53.408 54.584 -1.176 RESID 42 (A): CB 18.020 18.020 18.824 -0.804 RESID 42 (A): H 7.678 7.678 7.887 -0.209 RESID 43 (F): N 113.805 113.805 116.898 -3.093 RESID 43 (F): CA 57.911 57.911 57.559 0.352 RESID 43 (F): CB 38.711 38.711 38.569 0.142 RESID 43 (F): H 7.044 7.044 7.557 -0.513 RESID 44 (G): N 104.034 104.034 106.638 -2.604 RESID 44 (G): CA 45.963 45.963 45.075 0.888 RESID 44 (G): H 7.099 7.099 8.027 -0.928 RESID 45 (G): N 110.240 110.240 108.053 2.187 RESID 45 (G): CA 44.622 44.622 45.659 -1.037 RESID 45 (G): H 8.015 8.015 8.096 -0.081 RESID 46 (V): N 122.532 122.532 121.582 0.950 RESID 46 (V): CA 60.910 60.910 62.849 -1.939 RESID 46 (V): CB 34.444 34.444 32.066 2.378 RESID 46 (V): H 7.854 7.854 7.826 0.028 RESID 47 (G): N 114.605 114.605 112.934 1.671 RESID 47 (G): CA 45.230 45.230 45.261 -0.031 RESID 48 (N): N 121.458 121.458 121.263 0.195 RESID 48 (N): CA 57.494 57.494 56.942 0.552 RESID 48 (N): CB 31.011 31.011 36.061 -5.050 RESID 48 (N): H 8.500 8.500 8.513 -0.013 RESID 49 (P): CA 64.978 64.978 64.427 0.551 RESID 49 (P): CB 30.885 30.885 30.375 0.510 RESID 50 (A): N 110.593 110.593 121.844 -11.251 RESID 50 (A): CA 53.171 53.171 54.294 -1.123 RESID 50 (A): CB 18.404 18.404 18.296 0.108 RESID 50 (A): H 7.787 7.787 7.153 0.634 RESID 51 (A): N 118.962 118.962 120.739 -1.777 RESID 51 (A): CA 51.037 51.037 52.232 -1.195 RESID 51 (A): CB 19.507 19.507 19.720 -0.213 RESID 51 (A): H 7.436 7.436 7.657 -0.221 RESID 52 (A): N 122.852 122.852 122.777 0.075 RESID 52 (A): CA 50.682 50.682 52.183 -1.501 RESID 52 (A): CB 20.654 20.654 18.189 2.465 RESID 52 (A): H 7.080 7.080 7.987 -0.907 RESID 53 (S): N 119.459 119.459 120.436 -0.977 RESID 53 (S): CA 57.437 57.437 57.610 -0.173 RESID 53 (S): CB 64.914 64.914 64.040 0.874 RESID 53 (S): H 8.916 8.916 8.388 0.528 RESID 54 (R): N 122.357 122.357 123.587 -1.230 RESID 54 (R): CA 59.334 59.334 59.625 -0.291 RESID 54 (R): CB 29.111 29.111 29.064 0.047 RESID 54 (R): H 8.791 8.791 8.568 0.223 RESID 55 (E): N 114.989 114.989 117.767 -2.778 RESID 55 (E): CA 61.348 61.348 58.882 2.466 RESID 55 (E): CB 28.756 28.756 29.346 -0.590 RESID 55 (E): H 8.214 8.214 8.273 -0.059 RESID 56 (Q): N 121.065 121.065 119.604 1.461 RESID 56 (Q): CA 58.504 58.504 58.596 -0.092 RESID 56 (Q): CB 29.704 29.704 28.549 1.155 RESID 56 (Q): H 7.975 7.975 7.579 0.396 RESID 57 (Q): N 120.192 120.192 119.721 0.471 RESID 57 (Q): CA 60.400 60.400 58.510 1.890 RESID 57 (Q): CB 30.178 30.178 28.775 1.403 RESID 57 (Q): H 8.492 8.492 8.354 0.138 RESID 58 (I): N 120.157 120.157 116.489 3.668 RESID 58 (I): CA 65.952 65.952 64.291 1.661 RESID 58 (I): CB 37.747 37.747 36.637 1.110 RESID 58 (I): H 8.347 8.347 8.064 0.283 RESID 59 (A): N 121.345 121.345 121.987 -0.642 RESID 59 (A): CA 55.304 55.304 55.303 0.001 RESID 59 (A): CB 17.970 17.970 17.877 0.093 RESID 59 (A): H 7.657 7.657 7.545 0.112 RESID 60 (V): N 117.152 117.152 118.825 -1.673 RESID 60 (V): CA 66.208 66.208 65.151 1.057 RESID 60 (V): CB 31.481 31.481 30.356 1.125 RESID 60 (V): H 7.144 7.144 7.521 -0.377 RESID 61 (A): N 123.936 123.936 121.968 1.968 RESID 61 (A): CA 56.371 56.371 55.321 1.050 RESID 61 (A): CB 16.482 16.482 18.279 -1.797 RESID 61 (A): H 8.225 8.225 8.639 -0.414 RESID 62 (N): N 114.116 114.116 116.931 -2.815 RESID 62 (N): CA 56.845 56.845 56.115 0.730 RESID 62 (N): CB 38.356 38.356 38.629 -0.273 RESID 62 (N): H 8.500 8.500 8.345 0.155 RESID 63 (R): N 122.173 122.173 120.107 2.066 RESID 63 (R): CA 59.926 59.926 58.562 1.363 RESID 63 (R): CB 30.889 30.889 30.331 0.558 RESID 63 (R): H 7.474 7.474 7.659 -0.185 RESID 64 (V): N 121.659 121.659 120.667 0.992 RESID 64 (V): CA 65.852 65.852 66.112 -0.260 RESID 64 (V): CB 31.718 31.718 31.132 0.586 RESID 64 (V): H 8.107 8.107 8.416 -0.309 RESID 65 (L): N 120.681 120.681 119.048 1.633 RESID 65 (L): CA 57.556 57.556 58.912 -1.356 RESID 65 (L): CB 43.333 43.333 40.791 2.542 RESID 65 (L): H 8.948 8.948 8.303 0.645 RESID 66 (A): N 118.509 118.509 121.480 -2.971 RESID 66 (A): CA 54.830 54.830 54.718 0.112 RESID 66 (A): CB 19.155 19.155 18.161 0.994 RESID 66 (A): H 7.390 7.390 7.764 -0.374 RESID 67 (E): N 114.309 114.309 119.018 -4.709 RESID 67 (E): CA 57.700 57.700 58.614 -0.914 RESID 67 (E): CB 32.531 32.531 30.095 2.436 RESID 67 (E): H 7.369 7.369 7.940 -0.571 RESID 68 (Q): N 116.281 116.281 116.378 -0.097 RESID 68 (Q): CA 55.778 55.778 55.529 0.249 RESID 68 (Q): CB 30.889 30.889 31.608 -0.719 RESID 68 (Q): H 8.914 8.914 7.880 1.034 RESID 69 (G): N 109.577 109.577 107.925 1.652 RESID 69 (G): CA 45.941 45.941 44.626 1.315 RESID 69 (G): H 8.134 8.134 8.023 0.111 RESID 70 (L): N 121.331 121.331 116.397 4.934 RESID 70 (L): CA 54.522 54.522 56.725 -2.203 RESID 70 (L): CB 41.954 41.954 41.676 0.278 RESID 70 (L): H 8.519 8.519 8.583 -0.064 RESID 71 (D): N 120.681 120.681 121.614 -0.933 RESID 71 (D): CA 57.082 57.082 57.449 -0.367 RESID 71 (D): CB 40.844 40.844 40.449 0.395 RESID 71 (D): H 7.718 7.718 8.242 -0.524 RESID 72 (A): N 119.110 119.110 121.579 -2.469 RESID 72 (A): CA 53.289 53.289 53.405 -0.116 RESID 72 (A): CB 15.885 15.885 18.753 -2.868 RESID 72 (A): H 8.009 8.009 7.524 0.485 RESID 73 (W): N 117.503 117.503 118.491 -0.988 RESID 73 (W): CA 56.963 56.963 54.564 2.399 RESID 73 (W): CB 28.163 28.163 29.602 -1.439 RESID 73 (W): H 7.791 7.791 7.749 0.042 RESID 74 (P): CA 65.586 65.586 64.724 0.862 RESID 74 (P): CB 32.234 32.234 32.333 -0.099 RESID 75 (T): N 111.008 111.008 111.259 -0.251 RESID 75 (T): CA 63.482 63.482 63.333 0.149 RESID 75 (T): CB 68.815 68.815 68.520 0.295 RESID 75 (T): H 8.197 8.197 8.821 -0.624 RESID 76 (C): N 119.131 119.131 119.635 -0.504 RESID 76 (C): CA 54.853 54.853 58.217 -3.364 RESID 76 (C): CB 39.280 39.280 30.068 9.212 RESID 76 (C): H 8.144 8.144 8.142 0.002 RESID 77 (G): N 110.834 110.834 108.253 2.581 RESID 77 (G): CA 48.430 48.430 45.071 3.359 RESID 77 (G): H 8.774 8.774 8.023 0.751 RESID 78 (A): N 123.300 123.300 126.382 -3.082 RESID 78 (A): CA 53.882 53.882 53.415 0.467 RESID 78 (A): CB 18.563 18.563 16.488 2.075 RESID 78 (A): H 8.142 8.142 7.709 0.433 RESID 80 (S): N 111.423 111.423 111.203 0.220 RESID 80 (S): CA 59.723 59.723 58.662 1.061 RESID 80 (S): CB 63.648 63.648 64.380 -0.732 RESID 80 (S): H 7.742 7.742 7.717 0.025 RESID 81 (G): N 111.317 111.317 110.767 0.550 RESID 81 (G): CA 45.430 45.430 46.233 -0.802 RESID 81 (G): H 7.562 7.562 8.147 -0.585 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.527 -0.112 ----- RESID 6 (S): -1.329 ----- ----- -1.756 0.146 -0.120 RESID 7 (P): ----- ----- ----- -0.298 -1.217 ----- RESID 8 (N): -1.738 ----- ----- -0.630 -1.339 -0.039 RESID 9 (W): -1.377 ----- ----- -1.685 0.986 -0.432 RESID 10 (D): -1.032 ----- ----- 1.291 0.073 -0.062 RESID 11 (A): 1.915 ----- ----- -0.298 0.025 -0.913 RESID 12 (V): 3.398 ----- ----- 0.557 1.291 -0.483 RESID 13 (A): -0.662 ----- ----- -0.397 1.246 0.845 RESID 14 (Q): 4.070 ----- ----- 1.154 -1.112 -0.009 RESID 15 (C): 1.154 ----- ----- -0.196 6.872 -0.573 RESID 16 (E): 0.697 ----- ----- 0.615 -0.565 0.389 RESID 17 (S): -3.104 ----- ----- -0.247 2.182 0.102 RESID 18 (G): 4.917 ----- ----- 1.509 ----- -0.089 RESID 19 (G): 0.098 ----- ----- 0.083 ----- -0.135 RESID 20 (N): -4.308 ----- ----- -2.106 -1.045 -1.146 RESID 21 (W): 0.115 ----- ----- 1.329 -2.206 -0.724 RESID 22 (A): 0.777 ----- ----- -0.380 1.484 -0.350 RESID 23 (A): -2.153 ----- ----- 2.537 1.418 -1.464 RESID 24 (N): 2.415 ----- ----- -0.762 -1.531 0.678 RESID 25 (T): 0.110 ----- ----- 0.053 1.015 1.358 RESID 26 (G): -0.759 ----- ----- -0.089 ----- 0.680 RESID 27 (N): -2.568 ----- ----- 0.043 -0.634 -0.765 RESID 28 (G): 0.845 ----- ----- -0.395 ----- 0.534 RESID 29 (K): -1.806 ----- ----- -1.934 1.347 -0.154 RESID 30 (Y): -3.405 ----- ----- 0.595 2.294 0.186 RESID 31 (G): -0.115 ----- ----- -1.078 ----- 1.260 RESID 32 (G): 1.904 ----- ----- 1.238 ----- 1.484 RESID 33 (L): -5.439 ----- ----- -0.168 0.052 0.555 RESID 34 (Q): -1.748 ----- ----- -1.558 0.766 -0.536 RESID 35 (F): -5.597 ----- ----- 1.327 2.184 -0.132 RESID 36 (K): -6.782 ----- ----- -1.275 0.562 0.884 RESID 37 (P): ----- ----- ----- 0.869 0.273 ----- RESID 39 (T): 1.856 ----- ----- 0.656 0.947 -0.391 RESID 40 (W): -4.118 ----- ----- 0.370 0.593 -0.908 RESID 41 (A): -4.958 ----- ----- -0.964 1.033 -0.537 RESID 42 (A): -1.333 ----- ----- -1.176 -0.804 -0.209 RESID 43 (F): -3.093 ----- ----- 0.352 0.142 -0.513 RESID 44 (G): -2.604 ----- ----- 0.888 ----- -0.928 RESID 45 (G): 2.187 ----- ----- -1.037 ----- -0.081 RESID 46 (V): 0.950 ----- ----- -1.939 2.378 0.028 RESID 47 (G): 1.671 ----- ----- -0.031 ----- ----- RESID 48 (N): 0.195 ----- ----- 0.552 -5.050 -0.013 RESID 49 (P): ----- ----- ----- 0.551 0.510 ----- RESID 50 (A): -11.251 ----- ----- -1.123 0.108 0.634 RESID 51 (A): -1.777 ----- ----- -1.195 -0.213 -0.221 RESID 52 (A): 0.075 ----- ----- -1.501 2.465 -0.907 RESID 53 (S): -0.977 ----- ----- -0.173 0.874 0.528 RESID 54 (R): -1.230 ----- ----- -0.291 0.047 0.223 RESID 55 (E): -2.778 ----- ----- 2.466 -0.590 -0.059 RESID 56 (Q): 1.461 ----- ----- -0.092 1.155 0.396 RESID 57 (Q): 0.471 ----- ----- 1.890 1.403 0.138 RESID 58 (I): 3.668 ----- ----- 1.661 1.110 0.283 RESID 59 (A): -0.642 ----- ----- 0.001 0.093 0.112 RESID 60 (V): -1.673 ----- ----- 1.057 1.125 -0.377 RESID 61 (A): 1.968 ----- ----- 1.050 -1.797 -0.414 RESID 62 (N): -2.815 ----- ----- 0.730 -0.273 0.155 RESID 63 (R): 2.066 ----- ----- 1.363 0.558 -0.185 RESID 64 (V): 0.992 ----- ----- -0.260 0.586 -0.309 RESID 65 (L): 1.633 ----- ----- -1.356 2.542 0.645 RESID 66 (A): -2.971 ----- ----- 0.112 0.994 -0.374 RESID 67 (E): -4.709 ----- ----- -0.914 2.436 -0.571 RESID 68 (Q): -0.097 ----- ----- 0.249 -0.719 1.034 RESID 69 (G): 1.652 ----- ----- 1.315 ----- 0.111 RESID 70 (L): 4.934 ----- ----- -2.203 0.278 -0.064 RESID 71 (D): -0.933 ----- ----- -0.367 0.395 -0.524 RESID 72 (A): -2.469 ----- ----- -0.116 -2.868 0.485 RESID 73 (W): -0.988 ----- ----- 2.399 -1.439 0.042 RESID 74 (P): ----- ----- ----- 0.862 -0.099 ----- RESID 75 (T): -0.251 ----- ----- 0.149 0.295 -0.624 RESID 76 (C): -0.504 ----- ----- -3.364 9.212 0.002 RESID 77 (G): 2.581 ----- ----- 3.359 ----- 0.751 RESID 78 (A): -3.082 ----- ----- 0.467 2.075 0.433 RESID 80 (S): 0.220 ----- ----- 1.061 -0.732 0.025 RESID 81 (G): 0.550 ----- ----- -0.802 ----- -0.585 DATA CS_STAT_INFO N RMS: 2.849 ppm Count: 71 Average Difference: 0.689 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 76 Average Difference: -0.037 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 2.006 ppm Count: 63 Average Difference: -0.527 +/- 1.951 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 70 Average Difference: 0.029 +/- 0.592 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 109.226 0.979 RESID 4 (G): CA 44.519 44.519 45.102 -0.583 RESID 4 (G): H 8.067 8.067 8.363 -0.296 RESID 5 (P): CA 63.030 63.030 62.837 0.193 RESID 5 (P): CB 32.458 32.458 31.947 0.511 RESID 6 (S): N 116.630 116.630 119.921 -3.291 RESID 6 (S): CA 56.015 56.015 57.663 -1.648 RESID 6 (S): CB 63.363 63.363 63.416 -0.053 RESID 6 (S): H 8.304 8.304 8.308 -0.004 RESID 7 (P): CA 62.430 62.430 62.958 -0.528 RESID 7 (P): CB 30.960 30.960 31.928 -0.968 RESID 8 (N): N 120.122 120.122 121.798 -1.676 RESID 8 (N): CA 50.800 50.800 51.919 -1.119 RESID 8 (N): CB 36.222 36.222 39.316 -3.094 RESID 8 (N): H 8.667 8.667 8.569 0.098 RESID 9 (W): N 123.684 123.684 126.299 -2.615 RESID 9 (W): CA 59.215 59.215 60.908 -1.693 RESID 9 (W): CB 30.780 30.780 29.721 1.059 RESID 9 (W): H 7.691 7.691 8.988 -1.297 RESID 10 (D): N 118.132 118.132 119.107 -0.975 RESID 10 (D): CA 58.622 58.622 57.620 1.002 RESID 10 (D): CB 40.844 40.844 40.659 0.185 RESID 10 (D): H 8.320 8.320 8.335 -0.015 RESID 11 (A): N 124.299 124.299 121.701 2.598 RESID 11 (A): CA 54.593 54.593 54.953 -0.360 RESID 11 (A): CB 18.681 18.681 18.615 0.066 RESID 11 (A): H 7.395 7.395 7.873 -0.478 RESID 12 (V): N 120.997 120.997 118.242 2.755 RESID 12 (V): CA 66.682 66.682 66.049 0.633 RESID 12 (V): CB 31.481 31.481 30.247 1.234 RESID 12 (V): H 7.464 7.464 7.942 -0.478 RESID 13 (A): N 121.205 121.205 121.764 -0.559 RESID 13 (A): CA 54.711 54.711 55.224 -0.513 RESID 13 (A): CB 18.918 18.918 17.771 1.147 RESID 13 (A): H 8.523 8.523 7.945 0.578 RESID 14 (Q): N 120.926 120.926 116.634 4.292 RESID 14 (Q): CA 58.978 58.978 57.735 1.243 RESID 14 (Q): CB 27.689 27.689 28.733 -1.044 RESID 14 (Q): H 8.046 8.046 8.118 -0.072 RESID 15 (C): N 118.916 118.916 116.882 2.034 RESID 15 (C): CA 59.334 59.334 59.128 0.206 RESID 15 (C): CB 35.748 35.748 28.378 7.370 RESID 15 (C): H 7.108 7.108 7.571 -0.463 RESID 16 (E): N 120.227 120.227 119.027 1.200 RESID 16 (E): CA 58.978 58.978 57.309 1.669 RESID 16 (E): CB 30.051 30.051 31.412 -1.361 RESID 16 (E): H 8.776 8.776 8.469 0.307 RESID 17 (S): N 109.577 109.577 111.852 -2.275 RESID 17 (S): CA 57.771 57.771 58.053 -0.282 RESID 17 (S): CB 66.563 66.563 66.122 0.441 RESID 17 (S): H 8.467 8.467 8.353 0.114 RESID 18 (G): N 113.669 113.669 110.651 3.018 RESID 18 (G): CA 46.652 46.652 45.682 0.970 RESID 18 (G): H 7.598 7.598 8.128 -0.530 RESID 19 (G): N 106.884 106.884 107.352 -0.468 RESID 19 (G): CA 45.467 45.467 45.392 0.075 RESID 19 (G): H 7.476 7.476 8.038 -0.562 RESID 20 (N): N 116.428 116.428 123.390 -6.962 RESID 20 (N): CA 50.445 50.445 54.048 -3.603 RESID 20 (N): CB 38.510 38.510 37.524 0.986 RESID 20 (N): H 6.580 6.580 8.450 -1.870 RESID 21 (W): N 124.313 124.313 125.822 -1.509 RESID 21 (W): CA 60.400 60.400 61.647 -1.247 RESID 21 (W): CB 27.689 27.689 29.338 -1.649 RESID 21 (W): H 8.262 8.262 8.125 0.137 RESID 22 (A): N 120.192 120.192 117.652 2.540 RESID 22 (A): CA 50.208 50.208 51.454 -1.246 RESID 22 (A): CB 19.037 19.037 17.242 1.794 RESID 22 (A): H 7.668 7.668 8.073 -0.405 RESID 23 (A): N 121.314 121.314 121.863 -0.549 RESID 23 (A): CA 54.711 54.711 52.636 2.075 RESID 23 (A): CB 18.701 18.701 17.497 1.204 RESID 23 (A): H 6.929 6.929 7.591 -0.662 RESID 24 (N): N 119.494 119.494 120.994 -1.500 RESID 24 (N): CA 52.459 52.459 54.295 -1.836 RESID 24 (N): CB 37.170 37.170 38.348 -1.178 RESID 24 (N): H 8.678 8.678 8.928 -0.251 RESID 25 (T): N 113.697 113.697 112.118 1.579 RESID 25 (T): CA 61.941 61.941 61.771 0.170 RESID 25 (T): CB 69.171 69.171 69.306 -0.135 RESID 25 (T): H 9.174 9.174 8.022 1.152 RESID 26 (G): N 110.554 110.554 111.359 -0.805 RESID 26 (G): CA 45.822 45.822 45.290 0.532 RESID 26 (G): H 8.381 8.381 8.009 0.372 RESID 27 (N): N 118.272 118.272 118.018 0.254 RESID 27 (N): CA 51.985 51.985 52.840 -0.855 RESID 27 (N): CB 37.436 37.436 38.529 -1.093 RESID 27 (N): H 7.718 7.718 8.229 -0.511 RESID 28 (G): N 108.669 108.669 105.999 2.670 RESID 28 (G): CA 45.348 45.348 45.705 -0.357 RESID 28 (G): H 8.287 8.287 8.415 -0.128 RESID 29 (K): N 116.881 116.881 118.248 -1.367 RESID 29 (K): CA 54.119 54.119 54.794 -0.675 RESID 29 (K): CB 35.184 35.184 35.531 -0.346 RESID 29 (K): H 7.256 7.256 7.343 -0.087 RESID 30 (Y): N 115.548 115.548 117.693 -2.145 RESID 30 (Y): CA 58.148 58.148 57.760 0.388 RESID 30 (Y): CB 44.163 44.163 42.160 2.003 RESID 30 (Y): H 8.421 8.421 8.347 0.074 RESID 31 (G): N 110.774 110.774 108.062 2.712 RESID 31 (G): CA 44.767 44.767 45.849 -1.082 RESID 31 (G): H 9.969 9.969 8.659 1.310 RESID 32 (G): N 109.262 109.262 106.260 3.002 RESID 32 (G): CA 46.193 46.193 45.471 0.722 RESID 32 (G): H 9.008 9.008 8.378 0.630 RESID 33 (L): N 115.269 115.269 120.965 -5.696 RESID 33 (L): CA 52.815 52.815 53.525 -0.710 RESID 33 (L): CB 41.556 41.556 41.861 -0.305 RESID 33 (L): H 7.843 7.843 7.284 0.559 RESID 34 (Q): N 112.176 112.176 115.843 -3.667 RESID 34 (Q): CA 55.304 55.304 56.743 -1.439 RESID 34 (Q): CB 27.333 27.333 26.638 0.695 RESID 34 (Q): H 7.321 7.321 8.115 -0.794 RESID 35 (F): N 116.246 116.246 121.458 -5.212 RESID 35 (F): CA 59.334 59.334 57.066 2.268 RESID 35 (F): CB 41.793 41.793 39.904 1.889 RESID 35 (F): H 7.708 7.708 8.034 -0.326 RESID 36 (K): N 122.039 122.039 128.510 -6.471 RESID 36 (K): CA 54.711 54.711 56.528 -1.817 RESID 36 (K): CB 32.193 32.193 31.941 0.252 RESID 36 (K): H 9.110 9.110 8.647 0.463 RESID 37 (P): CA 66.626 66.626 65.584 1.042 RESID 37 (P): CB 32.234 32.234 31.954 0.280 RESID 39 (T): N 115.976 115.976 114.124 1.852 RESID 39 (T): CA 65.971 65.971 65.462 0.509 RESID 39 (T): CB 69.550 69.550 68.895 0.655 RESID 39 (T): H 7.046 7.046 7.701 -0.655 RESID 40 (W): N 120.053 120.053 123.831 -3.778 RESID 40 (W): CA 60.163 60.163 59.760 0.403 RESID 40 (W): CB 30.317 30.317 29.454 0.862 RESID 40 (W): H 7.810 7.810 8.204 -0.394 RESID 41 (A): N 117.049 117.049 121.853 -4.804 RESID 41 (A): CA 54.119 54.119 54.977 -0.858 RESID 41 (A): CB 18.800 18.800 17.754 1.046 RESID 41 (A): H 8.117 8.117 8.436 -0.319 RESID 42 (A): N 120.416 120.416 121.960 -1.544 RESID 42 (A): CA 53.408 53.408 54.515 -1.107 RESID 42 (A): CB 18.020 18.020 18.546 -0.526 RESID 42 (A): H 7.678 7.678 7.925 -0.247 RESID 43 (F): N 113.805 113.805 116.185 -2.380 RESID 43 (F): CA 57.911 57.911 56.799 1.112 RESID 43 (F): CB 38.711 38.711 38.419 0.292 RESID 43 (F): H 7.044 7.044 7.392 -0.348 RESID 44 (G): N 104.034 104.034 107.267 -3.233 RESID 44 (G): CA 45.963 45.963 44.791 1.172 RESID 44 (G): H 7.099 7.099 8.104 -1.005 RESID 45 (G): N 110.240 110.240 108.359 1.881 RESID 45 (G): CA 44.622 44.622 45.748 -1.126 RESID 45 (G): H 8.015 8.015 8.131 -0.116 RESID 46 (V): N 122.532 122.532 120.595 1.937 RESID 46 (V): CA 60.910 60.910 62.649 -1.739 RESID 46 (V): CB 34.444 34.444 32.151 2.292 RESID 46 (V): H 7.854 7.854 7.784 0.070 RESID 47 (G): N 114.605 114.605 113.240 1.365 RESID 47 (G): CA 45.230 45.230 45.457 -0.227 RESID 48 (N): N 121.458 121.458 121.050 0.408 RESID 48 (N): CA 57.494 57.494 57.667 -0.173 RESID 48 (N): CB 31.011 31.011 37.174 -6.163 RESID 48 (N): H 8.500 8.500 8.613 -0.113 RESID 49 (P): CA 64.978 64.978 64.544 0.434 RESID 49 (P): CB 30.885 30.885 30.656 0.229 RESID 50 (A): N 110.593 110.593 120.862 -10.269 RESID 50 (A): CA 53.171 53.171 53.751 -0.579 RESID 50 (A): CB 18.404 18.404 17.676 0.728 RESID 50 (A): H 7.787 7.787 7.169 0.618 RESID 51 (A): N 118.962 118.962 120.228 -1.266 RESID 51 (A): CA 51.037 51.037 51.973 -0.936 RESID 51 (A): CB 19.507 19.507 20.380 -0.873 RESID 51 (A): H 7.436 7.436 7.540 -0.104 RESID 52 (A): N 122.852 122.852 122.869 -0.017 RESID 52 (A): CA 50.682 50.682 52.184 -1.502 RESID 52 (A): CB 20.654 20.654 18.526 2.128 RESID 52 (A): H 7.080 7.080 7.963 -0.883 RESID 53 (S): N 119.459 119.459 120.701 -1.242 RESID 53 (S): CA 57.437 57.437 58.198 -0.761 RESID 53 (S): CB 64.914 64.914 63.684 1.230 RESID 53 (S): H 8.916 8.916 8.463 0.453 RESID 54 (R): N 122.357 122.357 123.450 -1.093 RESID 54 (R): CA 59.334 59.334 59.228 0.106 RESID 54 (R): CB 29.111 29.111 29.033 0.078 RESID 54 (R): H 8.791 8.791 8.528 0.263 RESID 55 (E): N 114.989 114.989 117.071 -2.082 RESID 55 (E): CA 61.348 61.348 59.056 2.292 RESID 55 (E): CB 28.756 28.756 28.987 -0.231 RESID 55 (E): H 8.214 8.214 8.441 -0.227 RESID 56 (Q): N 121.065 121.065 119.248 1.817 RESID 56 (Q): CA 58.504 58.504 58.325 0.179 RESID 56 (Q): CB 29.704 29.704 28.422 1.282 RESID 56 (Q): H 7.975 7.975 7.492 0.483 RESID 57 (Q): N 120.192 120.192 119.657 0.535 RESID 57 (Q): CA 60.400 60.400 58.093 2.307 RESID 57 (Q): CB 30.178 30.178 28.616 1.562 RESID 57 (Q): H 8.492 8.492 8.434 0.058 RESID 58 (I): N 120.157 120.157 116.062 4.095 RESID 58 (I): CA 65.952 65.952 64.299 1.653 RESID 58 (I): CB 37.747 37.747 36.442 1.305 RESID 58 (I): H 8.347 8.347 8.112 0.235 RESID 59 (A): N 121.345 121.345 122.094 -0.749 RESID 59 (A): CA 55.304 55.304 55.243 0.061 RESID 59 (A): CB 17.970 17.970 17.922 0.048 RESID 59 (A): H 7.657 7.657 7.635 0.022 RESID 60 (V): N 117.152 117.152 118.844 -1.692 RESID 60 (V): CA 66.208 66.208 65.227 0.981 RESID 60 (V): CB 31.481 31.481 30.442 1.040 RESID 60 (V): H 7.144 7.144 7.499 -0.355 RESID 61 (A): N 123.936 123.936 122.266 1.670 RESID 61 (A): CA 56.371 56.371 55.587 0.784 RESID 61 (A): CB 16.482 16.482 18.416 -1.935 RESID 61 (A): H 8.225 8.225 8.745 -0.520 RESID 62 (N): N 114.116 114.116 117.259 -3.143 RESID 62 (N): CA 56.845 56.845 56.533 0.312 RESID 62 (N): CB 38.356 38.356 38.750 -0.394 RESID 62 (N): H 8.500 8.500 8.513 -0.013 RESID 63 (R): N 122.173 122.173 119.643 2.530 RESID 63 (R): CA 59.926 59.926 58.781 1.145 RESID 63 (R): CB 30.889 30.889 30.721 0.168 RESID 63 (R): H 7.474 7.474 7.675 -0.201 RESID 64 (V): N 121.659 121.659 121.422 0.237 RESID 64 (V): CA 65.852 65.852 65.931 -0.079 RESID 64 (V): CB 31.718 31.718 31.190 0.528 RESID 64 (V): H 8.107 8.107 8.648 -0.541 RESID 65 (L): N 120.681 120.681 120.623 0.058 RESID 65 (L): CA 57.556 57.556 59.112 -1.556 RESID 65 (L): CB 43.333 43.333 41.193 2.140 RESID 65 (L): H 8.948 8.948 8.398 0.550 RESID 66 (A): N 118.509 118.509 121.036 -2.527 RESID 66 (A): CA 54.830 54.830 54.549 0.281 RESID 66 (A): CB 19.155 19.155 18.190 0.965 RESID 66 (A): H 7.390 7.390 7.843 -0.454 RESID 67 (E): N 114.309 114.309 119.215 -4.906 RESID 67 (E): CA 57.700 57.700 58.670 -0.970 RESID 67 (E): CB 32.531 32.531 29.850 2.681 RESID 67 (E): H 7.369 7.369 7.937 -0.568 RESID 68 (Q): N 116.281 116.281 116.378 -0.097 RESID 68 (Q): CA 55.778 55.778 55.038 0.739 RESID 68 (Q): CB 30.889 30.889 31.049 -0.161 RESID 68 (Q): H 8.914 8.914 7.821 1.093 RESID 69 (G): N 109.577 109.577 107.566 2.011 RESID 69 (G): CA 45.941 45.941 44.495 1.446 RESID 69 (G): H 8.134 8.134 7.867 0.267 RESID 70 (L): N 121.331 121.331 117.913 3.418 RESID 70 (L): CA 54.522 54.522 57.702 -3.180 RESID 70 (L): CB 41.954 41.954 41.373 0.581 RESID 70 (L): H 8.519 8.519 8.668 -0.149 RESID 71 (D): N 120.681 120.681 119.969 0.712 RESID 71 (D): CA 57.082 57.082 56.041 1.041 RESID 71 (D): CB 40.844 40.844 39.869 0.975 RESID 71 (D): H 7.718 7.718 8.072 -0.354 RESID 72 (A): N 119.110 119.110 122.804 -3.694 RESID 72 (A): CA 53.289 53.289 53.742 -0.453 RESID 72 (A): CB 15.885 15.885 18.637 -2.752 RESID 72 (A): H 8.009 8.009 7.817 0.192 RESID 73 (W): N 117.503 117.503 117.328 0.175 RESID 73 (W): CA 56.963 56.963 54.178 2.785 RESID 73 (W): CB 28.163 28.163 29.755 -1.592 RESID 73 (W): H 7.791 7.791 7.535 0.256 RESID 74 (P): CA 65.586 65.586 64.513 1.073 RESID 74 (P): CB 32.234 32.234 31.934 0.300 RESID 75 (T): N 111.008 111.008 108.807 2.201 RESID 75 (T): CA 63.482 63.482 61.770 1.712 RESID 75 (T): CB 68.815 68.815 68.854 -0.039 RESID 75 (T): H 8.197 8.197 8.290 -0.093 RESID 76 (C): N 119.131 119.131 121.276 -2.145 RESID 76 (C): CA 54.853 54.853 59.981 -5.128 RESID 76 (C): CB 39.280 39.280 27.500 11.780 RESID 76 (C): H 8.144 8.144 8.170 -0.026 RESID 77 (G): N 110.834 110.834 108.920 1.914 RESID 77 (G): CA 48.430 48.430 44.224 4.206 RESID 77 (G): H 8.774 8.774 7.986 0.788 RESID 78 (A): N 123.300 123.300 126.747 -3.447 RESID 78 (A): CA 53.882 53.882 53.321 0.561 RESID 78 (A): CB 18.563 18.563 17.202 1.361 RESID 78 (A): H 8.142 8.142 7.766 0.376 RESID 80 (S): N 111.423 111.423 110.620 0.803 RESID 80 (S): CA 59.723 59.723 58.102 1.621 RESID 80 (S): CB 63.648 63.648 64.791 -1.143 RESID 80 (S): H 7.742 7.742 7.803 -0.061 RESID 81 (G): N 111.317 111.317 109.691 1.626 RESID 81 (G): CA 45.430 45.430 45.641 -0.211 RESID 81 (G): H 7.562 7.562 7.769 -0.207 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.193 0.511 ----- RESID 6 (S): -3.291 ----- ----- -1.648 -0.053 -0.004 RESID 7 (P): ----- ----- ----- -0.528 -0.968 ----- RESID 8 (N): -1.676 ----- ----- -1.119 -3.094 0.098 RESID 9 (W): -2.615 ----- ----- -1.693 1.059 -1.297 RESID 10 (D): -0.975 ----- ----- 1.002 0.185 -0.015 RESID 11 (A): 2.598 ----- ----- -0.360 0.066 -0.478 RESID 12 (V): 2.755 ----- ----- 0.633 1.234 -0.478 RESID 13 (A): -0.559 ----- ----- -0.513 1.147 0.578 RESID 14 (Q): 4.292 ----- ----- 1.243 -1.044 -0.072 RESID 15 (C): 2.034 ----- ----- 0.206 7.370 -0.463 RESID 16 (E): 1.200 ----- ----- 1.669 -1.361 0.307 RESID 17 (S): -2.275 ----- ----- -0.282 0.441 0.114 RESID 18 (G): 3.018 ----- ----- 0.970 ----- -0.530 RESID 19 (G): -0.468 ----- ----- 0.075 ----- -0.562 RESID 20 (N): -6.962 ----- ----- -3.603 0.986 -1.870 RESID 21 (W): -1.509 ----- ----- -1.247 -1.649 0.137 RESID 22 (A): 2.540 ----- ----- -1.246 1.794 -0.405 RESID 23 (A): -0.549 ----- ----- 2.075 1.204 -0.662 RESID 24 (N): -1.500 ----- ----- -1.836 -1.178 -0.251 RESID 25 (T): 1.579 ----- ----- 0.170 -0.135 1.152 RESID 26 (G): -0.805 ----- ----- 0.532 ----- 0.372 RESID 27 (N): 0.254 ----- ----- -0.855 -1.093 -0.511 RESID 28 (G): 2.670 ----- ----- -0.357 ----- -0.128 RESID 29 (K): -1.367 ----- ----- -0.675 -0.346 -0.087 RESID 30 (Y): -2.145 ----- ----- 0.388 2.003 0.074 RESID 31 (G): 2.712 ----- ----- -1.082 ----- 1.310 RESID 32 (G): 3.002 ----- ----- 0.722 ----- 0.630 RESID 33 (L): -5.696 ----- ----- -0.710 -0.305 0.559 RESID 34 (Q): -3.667 ----- ----- -1.439 0.695 -0.794 RESID 35 (F): -5.212 ----- ----- 2.268 1.889 -0.326 RESID 36 (K): -6.471 ----- ----- -1.817 0.252 0.463 RESID 37 (P): ----- ----- ----- 1.042 0.280 ----- RESID 39 (T): 1.852 ----- ----- 0.509 0.655 -0.655 RESID 40 (W): -3.778 ----- ----- 0.403 0.862 -0.394 RESID 41 (A): -4.804 ----- ----- -0.858 1.046 -0.319 RESID 42 (A): -1.544 ----- ----- -1.107 -0.526 -0.247 RESID 43 (F): -2.380 ----- ----- 1.112 0.292 -0.348 RESID 44 (G): -3.233 ----- ----- 1.172 ----- -1.005 RESID 45 (G): 1.881 ----- ----- -1.126 ----- -0.116 RESID 46 (V): 1.937 ----- ----- -1.739 2.292 0.070 RESID 47 (G): 1.365 ----- ----- -0.227 ----- ----- RESID 48 (N): 0.408 ----- ----- -0.173 -6.163 -0.113 RESID 49 (P): ----- ----- ----- 0.434 0.229 ----- RESID 50 (A): -10.269 ----- ----- -0.579 0.728 0.618 RESID 51 (A): -1.266 ----- ----- -0.936 -0.873 -0.104 RESID 52 (A): -0.017 ----- ----- -1.502 2.128 -0.883 RESID 53 (S): -1.242 ----- ----- -0.761 1.230 0.453 RESID 54 (R): -1.093 ----- ----- 0.106 0.078 0.263 RESID 55 (E): -2.082 ----- ----- 2.292 -0.231 -0.227 RESID 56 (Q): 1.817 ----- ----- 0.179 1.282 0.483 RESID 57 (Q): 0.535 ----- ----- 2.307 1.562 0.058 RESID 58 (I): 4.095 ----- ----- 1.653 1.305 0.235 RESID 59 (A): -0.749 ----- ----- 0.061 0.048 0.022 RESID 60 (V): -1.692 ----- ----- 0.981 1.040 -0.355 RESID 61 (A): 1.670 ----- ----- 0.784 -1.935 -0.520 RESID 62 (N): -3.143 ----- ----- 0.312 -0.394 -0.013 RESID 63 (R): 2.530 ----- ----- 1.145 0.168 -0.201 RESID 64 (V): 0.237 ----- ----- -0.079 0.528 -0.541 RESID 65 (L): 0.058 ----- ----- -1.556 2.140 0.550 RESID 66 (A): -2.527 ----- ----- 0.281 0.965 -0.454 RESID 67 (E): -4.906 ----- ----- -0.970 2.681 -0.568 RESID 68 (Q): -0.097 ----- ----- 0.739 -0.161 1.093 RESID 69 (G): 2.011 ----- ----- 1.446 ----- 0.267 RESID 70 (L): 3.418 ----- ----- -3.180 0.581 -0.149 RESID 71 (D): 0.712 ----- ----- 1.041 0.975 -0.354 RESID 72 (A): -3.694 ----- ----- -0.453 -2.752 0.192 RESID 73 (W): 0.175 ----- ----- 2.785 -1.592 0.256 RESID 74 (P): ----- ----- ----- 1.073 0.300 ----- RESID 75 (T): 2.201 ----- ----- 1.712 -0.039 -0.093 RESID 76 (C): -2.145 ----- ----- -5.128 11.780 -0.026 RESID 77 (G): 1.914 ----- ----- 4.206 ----- 0.788 RESID 78 (A): -3.447 ----- ----- 0.561 1.361 0.376 RESID 80 (S): 0.803 ----- ----- 1.621 -1.143 -0.061 RESID 81 (G): 1.626 ----- ----- -0.211 ----- -0.207 DATA CS_STAT_INFO N RMS: 2.901 ppm Count: 71 Average Difference: 0.577 +/- 2.864 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.452 ppm Count: 76 Average Difference: 0.001 +/- 1.462 ppm DATA CS_STAT_INFO CB RMS: 2.261 ppm Count: 63 Average Difference: -0.482 +/- 2.227 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 70 Average Difference: 0.081 +/- 0.538 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 111.523 -1.318 RESID 4 (G): CA 44.519 44.519 45.073 -0.554 RESID 4 (G): H 8.067 8.067 8.658 -0.591 RESID 5 (P): CA 63.030 63.030 62.745 0.284 RESID 5 (P): CB 32.458 32.458 32.138 0.320 RESID 6 (S): N 116.630 116.630 118.175 -1.545 RESID 6 (S): CA 56.015 56.015 57.390 -1.375 RESID 6 (S): CB 63.363 63.363 63.520 -0.157 RESID 6 (S): H 8.304 8.304 8.364 -0.060 RESID 7 (P): CA 62.430 62.430 62.995 -0.565 RESID 7 (P): CB 30.960 30.960 31.975 -1.015 RESID 8 (N): N 120.122 120.122 120.338 -0.216 RESID 8 (N): CA 50.800 50.800 52.246 -1.446 RESID 8 (N): CB 36.222 36.222 41.465 -5.243 RESID 8 (N): H 8.667 8.667 8.288 0.379 RESID 9 (W): N 123.684 123.684 123.069 0.615 RESID 9 (W): CA 59.215 59.215 61.690 -2.475 RESID 9 (W): CB 30.780 30.780 29.553 1.227 RESID 9 (W): H 7.691 7.691 8.947 -1.256 RESID 10 (D): N 118.132 118.132 118.734 -0.602 RESID 10 (D): CA 58.622 58.622 57.190 1.432 RESID 10 (D): CB 40.844 40.844 39.509 1.335 RESID 10 (D): H 8.320 8.320 8.546 -0.226 RESID 11 (A): N 124.299 124.299 122.648 1.651 RESID 11 (A): CA 54.593 54.593 54.499 0.094 RESID 11 (A): CB 18.681 18.681 18.581 0.100 RESID 11 (A): H 7.395 7.395 7.981 -0.586 RESID 12 (V): N 120.997 120.997 119.230 1.767 RESID 12 (V): CA 66.682 66.682 65.802 0.880 RESID 12 (V): CB 31.481 31.481 30.095 1.386 RESID 12 (V): H 7.464 7.464 8.631 -1.167 RESID 13 (A): N 121.205 121.205 121.246 -0.041 RESID 13 (A): CA 54.711 54.711 55.199 -0.488 RESID 13 (A): CB 18.918 18.918 17.495 1.423 RESID 13 (A): H 8.523 8.523 7.844 0.679 RESID 14 (Q): N 120.926 120.926 116.735 4.191 RESID 14 (Q): CA 58.978 58.978 57.310 1.668 RESID 14 (Q): CB 27.689 27.689 28.701 -1.012 RESID 14 (Q): H 8.046 8.046 7.954 0.092 RESID 15 (C): N 118.916 118.916 117.595 1.321 RESID 15 (C): CA 59.334 59.334 59.398 -0.063 RESID 15 (C): CB 35.748 35.748 28.876 6.872 RESID 15 (C): H 7.108 7.108 7.906 -0.798 RESID 16 (E): N 120.227 120.227 120.563 -0.336 RESID 16 (E): CA 58.978 58.978 58.640 0.338 RESID 16 (E): CB 30.051 30.051 29.935 0.116 RESID 16 (E): H 8.776 8.776 8.575 0.201 RESID 17 (S): N 109.577 109.577 112.660 -3.083 RESID 17 (S): CA 57.771 57.771 58.198 -0.427 RESID 17 (S): CB 66.563 66.563 65.005 1.558 RESID 17 (S): H 8.467 8.467 8.155 0.312 RESID 18 (G): N 113.669 113.669 110.629 3.040 RESID 18 (G): CA 46.652 46.652 45.786 0.866 RESID 18 (G): H 7.598 7.598 7.801 -0.203 RESID 19 (G): N 106.884 106.884 108.094 -1.210 RESID 19 (G): CA 45.467 45.467 45.351 0.116 RESID 19 (G): H 7.476 7.476 7.631 -0.155 RESID 20 (N): N 116.428 116.428 120.612 -4.184 RESID 20 (N): CA 50.445 50.445 52.678 -2.233 RESID 20 (N): CB 38.510 38.510 39.174 -0.664 RESID 20 (N): H 6.580 6.580 8.220 -1.640 RESID 21 (W): N 124.313 124.313 125.200 -0.887 RESID 21 (W): CA 60.400 60.400 60.430 -0.030 RESID 21 (W): CB 27.689 27.689 29.355 -1.666 RESID 21 (W): H 8.262 8.262 9.040 -0.778 RESID 22 (A): N 120.192 120.192 118.655 1.537 RESID 22 (A): CA 50.208 50.208 52.479 -2.271 RESID 22 (A): CB 19.037 19.037 18.598 0.439 RESID 22 (A): H 7.668 7.668 7.705 -0.037 RESID 23 (A): N 121.314 121.314 120.421 0.893 RESID 23 (A): CA 54.711 54.711 52.446 2.265 RESID 23 (A): CB 18.701 18.701 17.181 1.520 RESID 23 (A): H 6.929 6.929 7.584 -0.655 RESID 24 (N): N 119.494 119.494 115.724 3.770 RESID 24 (N): CA 52.459 52.459 53.640 -1.181 RESID 24 (N): CB 37.170 37.170 38.487 -1.317 RESID 24 (N): H 8.678 8.678 8.319 0.359 RESID 25 (T): N 113.697 113.697 111.922 1.775 RESID 25 (T): CA 61.941 61.941 61.787 0.154 RESID 25 (T): CB 69.171 69.171 68.895 0.276 RESID 25 (T): H 9.174 9.174 8.045 1.129 RESID 26 (G): N 110.554 110.554 111.755 -1.201 RESID 26 (G): CA 45.822 45.822 45.823 -0.001 RESID 26 (G): H 8.381 8.381 8.160 0.221 RESID 27 (N): N 118.272 118.272 119.724 -1.452 RESID 27 (N): CA 51.985 51.985 52.111 -0.126 RESID 27 (N): CB 37.436 37.436 38.113 -0.677 RESID 27 (N): H 7.718 7.718 8.458 -0.740 RESID 28 (G): N 108.669 108.669 108.474 0.195 RESID 28 (G): CA 45.348 45.348 45.749 -0.401 RESID 28 (G): H 8.287 8.287 7.961 0.326 RESID 29 (K): N 116.881 116.881 118.062 -1.181 RESID 29 (K): CA 54.119 54.119 56.300 -2.181 RESID 29 (K): CB 35.184 35.184 33.496 1.688 RESID 29 (K): H 7.256 7.256 7.326 -0.070 RESID 30 (Y): N 115.548 115.548 116.552 -1.004 RESID 30 (Y): CA 58.148 58.148 57.105 1.043 RESID 30 (Y): CB 44.163 44.163 41.031 3.132 RESID 30 (Y): H 8.421 8.421 8.246 0.175 RESID 31 (G): N 110.774 110.774 110.540 0.234 RESID 31 (G): CA 44.767 44.767 45.592 -0.825 RESID 31 (G): H 9.969 9.969 8.598 1.371 RESID 32 (G): N 109.262 109.262 107.051 2.211 RESID 32 (G): CA 46.193 46.193 45.578 0.615 RESID 32 (G): H 9.008 9.008 8.071 0.937 RESID 33 (L): N 115.269 115.269 120.596 -5.327 RESID 33 (L): CA 52.815 52.815 53.434 -0.619 RESID 33 (L): CB 41.556 41.556 42.658 -1.102 RESID 33 (L): H 7.843 7.843 7.675 0.168 RESID 34 (Q): N 112.176 112.176 115.623 -3.447 RESID 34 (Q): CA 55.304 55.304 57.075 -1.771 RESID 34 (Q): CB 27.333 27.333 26.771 0.562 RESID 34 (Q): H 7.321 7.321 8.305 -0.984 RESID 35 (F): N 116.246 116.246 121.666 -5.420 RESID 35 (F): CA 59.334 59.334 56.427 2.907 RESID 35 (F): CB 41.793 41.793 40.265 1.528 RESID 35 (F): H 7.708 7.708 8.065 -0.357 RESID 36 (K): N 122.039 122.039 128.320 -6.281 RESID 36 (K): CA 54.711 54.711 55.881 -1.170 RESID 36 (K): CB 32.193 32.193 31.948 0.245 RESID 36 (K): H 9.110 9.110 8.625 0.485 RESID 37 (P): CA 66.626 66.626 65.591 1.035 RESID 37 (P): CB 32.234 32.234 31.979 0.255 RESID 39 (T): N 115.976 115.976 114.303 1.673 RESID 39 (T): CA 65.971 65.971 65.528 0.442 RESID 39 (T): CB 69.550 69.550 68.487 1.063 RESID 39 (T): H 7.046 7.046 7.492 -0.446 RESID 40 (W): N 120.053 120.053 123.767 -3.714 RESID 40 (W): CA 60.163 60.163 59.818 0.345 RESID 40 (W): CB 30.317 30.317 29.562 0.755 RESID 40 (W): H 7.810 7.810 8.130 -0.320 RESID 41 (A): N 117.049 117.049 122.013 -4.964 RESID 41 (A): CA 54.119 54.119 55.067 -0.948 RESID 41 (A): CB 18.800 18.800 17.770 1.030 RESID 41 (A): H 8.117 8.117 8.614 -0.497 RESID 42 (A): N 120.416 120.416 121.835 -1.419 RESID 42 (A): CA 53.408 53.408 54.647 -1.238 RESID 42 (A): CB 18.020 18.020 18.851 -0.831 RESID 42 (A): H 7.678 7.678 8.022 -0.344 RESID 43 (F): N 113.805 113.805 116.037 -2.232 RESID 43 (F): CA 57.911 57.911 57.366 0.545 RESID 43 (F): CB 38.711 38.711 38.749 -0.038 RESID 43 (F): H 7.044 7.044 7.675 -0.631 RESID 44 (G): N 104.034 104.034 107.224 -3.190 RESID 44 (G): CA 45.963 45.963 44.794 1.169 RESID 44 (G): H 7.099 7.099 8.173 -1.074 RESID 45 (G): N 110.240 110.240 108.152 2.088 RESID 45 (G): CA 44.622 44.622 45.710 -1.088 RESID 45 (G): H 8.015 8.015 8.250 -0.235 RESID 46 (V): N 122.532 122.532 119.735 2.797 RESID 46 (V): CA 60.910 60.910 62.116 -1.206 RESID 46 (V): CB 34.444 34.444 32.911 1.533 RESID 46 (V): H 7.854 7.854 7.640 0.214 RESID 47 (G): N 114.605 114.605 114.514 0.091 RESID 47 (G): CA 45.230 45.230 45.688 -0.458 RESID 48 (N): N 121.458 121.458 120.757 0.701 RESID 48 (N): CA 57.494 57.494 57.881 -0.387 RESID 48 (N): CB 31.011 31.011 37.327 -6.316 RESID 48 (N): H 8.500 8.500 8.368 0.132 RESID 49 (P): CA 64.978 64.978 64.450 0.528 RESID 49 (P): CB 30.885 30.885 30.469 0.416 RESID 50 (A): N 110.593 110.593 121.887 -11.294 RESID 50 (A): CA 53.171 53.171 54.195 -1.024 RESID 50 (A): CB 18.404 18.404 18.531 -0.127 RESID 50 (A): H 7.787 7.787 7.421 0.366 RESID 51 (A): N 118.962 118.962 120.788 -1.826 RESID 51 (A): CA 51.037 51.037 52.034 -0.997 RESID 51 (A): CB 19.507 19.507 19.816 -0.309 RESID 51 (A): H 7.436 7.436 7.857 -0.421 RESID 52 (A): N 122.852 122.852 123.200 -0.348 RESID 52 (A): CA 50.682 50.682 52.387 -1.705 RESID 52 (A): CB 20.654 20.654 19.000 1.654 RESID 52 (A): H 7.080 7.080 7.962 -0.882 RESID 53 (S): N 119.459 119.459 120.153 -0.694 RESID 53 (S): CA 57.437 57.437 58.114 -0.677 RESID 53 (S): CB 64.914 64.914 63.744 1.170 RESID 53 (S): H 8.916 8.916 8.449 0.467 RESID 54 (R): N 122.357 122.357 123.872 -1.515 RESID 54 (R): CA 59.334 59.334 59.558 -0.224 RESID 54 (R): CB 29.111 29.111 29.112 -0.001 RESID 54 (R): H 8.791 8.791 8.546 0.245 RESID 55 (E): N 114.989 114.989 117.410 -2.421 RESID 55 (E): CA 61.348 61.348 59.177 2.171 RESID 55 (E): CB 28.756 28.756 28.998 -0.242 RESID 55 (E): H 8.214 8.214 8.441 -0.227 RESID 56 (Q): N 121.065 121.065 119.541 1.524 RESID 56 (Q): CA 58.504 58.504 58.791 -0.287 RESID 56 (Q): CB 29.704 29.704 28.406 1.298 RESID 56 (Q): H 7.975 7.975 7.504 0.471 RESID 57 (Q): N 120.192 120.192 119.566 0.626 RESID 57 (Q): CA 60.400 60.400 58.419 1.981 RESID 57 (Q): CB 30.178 30.178 28.645 1.533 RESID 57 (Q): H 8.492 8.492 8.425 0.067 RESID 58 (I): N 120.157 120.157 116.578 3.579 RESID 58 (I): CA 65.952 65.952 64.197 1.755 RESID 58 (I): CB 37.747 37.747 36.571 1.176 RESID 58 (I): H 8.347 8.347 7.916 0.431 RESID 59 (A): N 121.345 121.345 122.172 -0.827 RESID 59 (A): CA 55.304 55.304 55.349 -0.045 RESID 59 (A): CB 17.970 17.970 17.915 0.055 RESID 59 (A): H 7.657 7.657 7.679 -0.022 RESID 60 (V): N 117.152 117.152 119.021 -1.869 RESID 60 (V): CA 66.208 66.208 65.332 0.876 RESID 60 (V): CB 31.481 31.481 30.503 0.979 RESID 60 (V): H 7.144 7.144 7.606 -0.462 RESID 61 (A): N 123.936 123.936 122.011 1.925 RESID 61 (A): CA 56.371 56.371 55.326 1.045 RESID 61 (A): CB 16.482 16.482 17.932 -1.450 RESID 61 (A): H 8.225 8.225 8.570 -0.345 RESID 62 (N): N 114.116 114.116 116.339 -2.223 RESID 62 (N): CA 56.845 56.845 56.435 0.410 RESID 62 (N): CB 38.356 38.356 38.712 -0.356 RESID 62 (N): H 8.500 8.500 8.329 0.171 RESID 63 (R): N 122.173 122.173 119.233 2.940 RESID 63 (R): CA 59.926 59.926 58.647 1.279 RESID 63 (R): CB 30.889 30.889 30.718 0.171 RESID 63 (R): H 7.474 7.474 7.591 -0.117 RESID 64 (V): N 121.659 121.659 121.691 -0.032 RESID 64 (V): CA 65.852 65.852 65.629 0.223 RESID 64 (V): CB 31.718 31.718 31.116 0.602 RESID 64 (V): H 8.107 8.107 8.331 -0.224 RESID 65 (L): N 120.681 120.681 120.323 0.358 RESID 65 (L): CA 57.556 57.556 58.823 -1.267 RESID 65 (L): CB 43.333 43.333 40.847 2.486 RESID 65 (L): H 8.948 8.948 8.539 0.409 RESID 66 (A): N 118.509 118.509 121.385 -2.876 RESID 66 (A): CA 54.830 54.830 54.912 -0.082 RESID 66 (A): CB 19.155 19.155 18.019 1.136 RESID 66 (A): H 7.390 7.390 7.931 -0.541 RESID 67 (E): N 114.309 114.309 118.753 -4.444 RESID 67 (E): CA 57.700 57.700 58.571 -0.871 RESID 67 (E): CB 32.531 32.531 30.007 2.524 RESID 67 (E): H 7.369 7.369 7.810 -0.441 RESID 68 (Q): N 116.281 116.281 116.533 -0.252 RESID 68 (Q): CA 55.778 55.778 55.219 0.559 RESID 68 (Q): CB 30.889 30.889 31.302 -0.413 RESID 68 (Q): H 8.914 8.914 7.811 1.103 RESID 69 (G): N 109.577 109.577 107.640 1.937 RESID 69 (G): CA 45.941 45.941 44.526 1.415 RESID 69 (G): H 8.134 8.134 7.956 0.178 RESID 70 (L): N 121.331 121.331 118.316 3.015 RESID 70 (L): CA 54.522 54.522 57.393 -2.871 RESID 70 (L): CB 41.954 41.954 41.976 -0.022 RESID 70 (L): H 8.519 8.519 8.575 -0.056 RESID 71 (D): N 120.681 120.681 120.300 0.381 RESID 71 (D): CA 57.082 57.082 56.016 1.066 RESID 71 (D): CB 40.844 40.844 40.190 0.654 RESID 71 (D): H 7.718 7.718 8.654 -0.936 RESID 72 (A): N 119.110 119.110 122.399 -3.289 RESID 72 (A): CA 53.289 53.289 53.429 -0.140 RESID 72 (A): CB 15.885 15.885 18.830 -2.945 RESID 72 (A): H 8.009 8.009 7.520 0.489 RESID 73 (W): N 117.503 117.503 118.858 -1.355 RESID 73 (W): CA 56.963 56.963 54.506 2.457 RESID 73 (W): CB 28.163 28.163 29.154 -0.991 RESID 73 (W): H 7.791 7.791 7.418 0.373 RESID 74 (P): CA 65.586 65.586 64.821 0.765 RESID 74 (P): CB 32.234 32.234 31.701 0.534 RESID 75 (T): N 111.008 111.008 109.158 1.850 RESID 75 (T): CA 63.482 63.482 63.695 -0.213 RESID 75 (T): CB 68.815 68.815 68.623 0.192 RESID 75 (T): H 8.197 8.197 8.664 -0.467 RESID 76 (C): N 119.131 119.131 119.119 0.012 RESID 76 (C): CA 54.853 54.853 59.452 -4.599 RESID 76 (C): CB 39.280 39.280 30.211 9.069 RESID 76 (C): H 8.144 8.144 7.897 0.247 RESID 77 (G): N 110.834 110.834 109.386 1.448 RESID 77 (G): CA 48.430 48.430 44.886 3.544 RESID 77 (G): H 8.774 8.774 7.963 0.811 RESID 78 (A): N 123.300 123.300 126.186 -2.886 RESID 78 (A): CA 53.882 53.882 54.124 -0.242 RESID 78 (A): CB 18.563 18.563 16.951 1.612 RESID 78 (A): H 8.142 8.142 7.793 0.349 RESID 80 (S): N 111.423 111.423 110.894 0.529 RESID 80 (S): CA 59.723 59.723 58.506 1.217 RESID 80 (S): CB 63.648 63.648 64.672 -1.024 RESID 80 (S): H 7.742 7.742 7.743 -0.001 RESID 81 (G): N 111.317 111.317 110.265 1.052 RESID 81 (G): CA 45.430 45.430 45.546 -0.116 RESID 81 (G): H 7.562 7.562 8.165 -0.603 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.284 0.320 ----- RESID 6 (S): -1.545 ----- ----- -1.375 -0.157 -0.060 RESID 7 (P): ----- ----- ----- -0.565 -1.015 ----- RESID 8 (N): -0.216 ----- ----- -1.446 -5.243 0.379 RESID 9 (W): 0.615 ----- ----- -2.475 1.227 -1.256 RESID 10 (D): -0.602 ----- ----- 1.432 1.335 -0.226 RESID 11 (A): 1.651 ----- ----- 0.094 0.100 -0.586 RESID 12 (V): 1.767 ----- ----- 0.880 1.386 -1.167 RESID 13 (A): -0.041 ----- ----- -0.488 1.423 0.679 RESID 14 (Q): 4.191 ----- ----- 1.668 -1.012 0.092 RESID 15 (C): 1.321 ----- ----- -0.063 6.872 -0.798 RESID 16 (E): -0.336 ----- ----- 0.338 0.116 0.201 RESID 17 (S): -3.083 ----- ----- -0.427 1.558 0.312 RESID 18 (G): 3.040 ----- ----- 0.866 ----- -0.203 RESID 19 (G): -1.210 ----- ----- 0.116 ----- -0.155 RESID 20 (N): -4.184 ----- ----- -2.233 -0.664 -1.640 RESID 21 (W): -0.887 ----- ----- -0.030 -1.666 -0.778 RESID 22 (A): 1.537 ----- ----- -2.271 0.439 -0.037 RESID 23 (A): 0.893 ----- ----- 2.265 1.520 -0.655 RESID 24 (N): 3.770 ----- ----- -1.181 -1.317 0.359 RESID 25 (T): 1.775 ----- ----- 0.154 0.276 1.129 RESID 26 (G): -1.201 ----- ----- -0.001 ----- 0.221 RESID 27 (N): -1.452 ----- ----- -0.126 -0.677 -0.740 RESID 28 (G): 0.195 ----- ----- -0.401 ----- 0.326 RESID 29 (K): -1.181 ----- ----- -2.181 1.688 -0.070 RESID 30 (Y): -1.004 ----- ----- 1.043 3.132 0.175 RESID 31 (G): 0.234 ----- ----- -0.825 ----- 1.371 RESID 32 (G): 2.211 ----- ----- 0.615 ----- 0.937 RESID 33 (L): -5.327 ----- ----- -0.619 -1.102 0.168 RESID 34 (Q): -3.447 ----- ----- -1.771 0.562 -0.984 RESID 35 (F): -5.420 ----- ----- 2.907 1.528 -0.357 RESID 36 (K): -6.281 ----- ----- -1.170 0.245 0.485 RESID 37 (P): ----- ----- ----- 1.035 0.255 ----- RESID 39 (T): 1.673 ----- ----- 0.442 1.063 -0.446 RESID 40 (W): -3.714 ----- ----- 0.345 0.755 -0.320 RESID 41 (A): -4.964 ----- ----- -0.948 1.030 -0.497 RESID 42 (A): -1.419 ----- ----- -1.238 -0.831 -0.344 RESID 43 (F): -2.232 ----- ----- 0.545 -0.038 -0.631 RESID 44 (G): -3.190 ----- ----- 1.169 ----- -1.074 RESID 45 (G): 2.088 ----- ----- -1.088 ----- -0.235 RESID 46 (V): 2.797 ----- ----- -1.206 1.533 0.214 RESID 47 (G): 0.091 ----- ----- -0.458 ----- ----- RESID 48 (N): 0.701 ----- ----- -0.387 -6.316 0.132 RESID 49 (P): ----- ----- ----- 0.528 0.416 ----- RESID 50 (A): -11.294 ----- ----- -1.024 -0.127 0.366 RESID 51 (A): -1.826 ----- ----- -0.997 -0.309 -0.421 RESID 52 (A): -0.348 ----- ----- -1.705 1.654 -0.882 RESID 53 (S): -0.694 ----- ----- -0.677 1.170 0.467 RESID 54 (R): -1.515 ----- ----- -0.224 -0.001 0.245 RESID 55 (E): -2.421 ----- ----- 2.171 -0.242 -0.227 RESID 56 (Q): 1.524 ----- ----- -0.287 1.298 0.471 RESID 57 (Q): 0.626 ----- ----- 1.981 1.533 0.067 RESID 58 (I): 3.579 ----- ----- 1.755 1.176 0.431 RESID 59 (A): -0.827 ----- ----- -0.045 0.055 -0.022 RESID 60 (V): -1.869 ----- ----- 0.876 0.979 -0.462 RESID 61 (A): 1.925 ----- ----- 1.045 -1.450 -0.345 RESID 62 (N): -2.223 ----- ----- 0.410 -0.356 0.171 RESID 63 (R): 2.940 ----- ----- 1.279 0.171 -0.117 RESID 64 (V): -0.032 ----- ----- 0.223 0.602 -0.224 RESID 65 (L): 0.358 ----- ----- -1.267 2.486 0.409 RESID 66 (A): -2.876 ----- ----- -0.082 1.136 -0.541 RESID 67 (E): -4.444 ----- ----- -0.871 2.524 -0.441 RESID 68 (Q): -0.252 ----- ----- 0.559 -0.413 1.103 RESID 69 (G): 1.937 ----- ----- 1.415 ----- 0.178 RESID 70 (L): 3.015 ----- ----- -2.871 -0.022 -0.056 RESID 71 (D): 0.381 ----- ----- 1.066 0.654 -0.936 RESID 72 (A): -3.289 ----- ----- -0.140 -2.945 0.489 RESID 73 (W): -1.355 ----- ----- 2.457 -0.991 0.373 RESID 74 (P): ----- ----- ----- 0.765 0.534 ----- RESID 75 (T): 1.850 ----- ----- -0.213 0.192 -0.467 RESID 76 (C): 0.012 ----- ----- -4.599 9.069 0.247 RESID 77 (G): 1.448 ----- ----- 3.544 ----- 0.811 RESID 78 (A): -2.886 ----- ----- -0.242 1.612 0.349 RESID 80 (S): 0.529 ----- ----- 1.217 -1.024 -0.001 RESID 81 (G): 1.052 ----- ----- -0.116 ----- -0.603 DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 71 Average Difference: 0.573 +/- 2.680 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 76 Average Difference: 0.045 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 2.111 ppm Count: 63 Average Difference: -0.440 +/- 2.081 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 70 Average Difference: 0.089 +/- 0.587 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 112.200 -1.995 RESID 4 (G): CA 44.519 44.519 44.203 0.316 RESID 4 (G): H 8.067 8.067 8.429 -0.362 RESID 5 (P): CA 63.030 63.030 62.453 0.577 RESID 5 (P): CB 32.458 32.458 32.540 -0.082 RESID 6 (S): N 116.630 116.630 117.464 -0.834 RESID 6 (S): CA 56.015 56.015 57.682 -1.667 RESID 6 (S): CB 63.363 63.363 63.506 -0.143 RESID 6 (S): H 8.304 8.304 8.395 -0.091 RESID 7 (P): CA 62.430 62.430 63.041 -0.611 RESID 7 (P): CB 30.960 30.960 32.339 -1.379 RESID 8 (N): N 120.122 120.122 119.510 0.612 RESID 8 (N): CA 50.800 50.800 51.424 -0.624 RESID 8 (N): CB 36.222 36.222 41.137 -4.915 RESID 8 (N): H 8.667 8.667 8.498 0.169 RESID 9 (W): N 123.684 123.684 122.226 1.458 RESID 9 (W): CA 59.215 59.215 61.090 -1.875 RESID 9 (W): CB 30.780 30.780 29.785 0.995 RESID 9 (W): H 7.691 7.691 8.885 -1.194 RESID 10 (D): N 118.132 118.132 116.561 1.571 RESID 10 (D): CA 58.622 58.622 57.114 1.508 RESID 10 (D): CB 40.844 40.844 39.702 1.142 RESID 10 (D): H 8.320 8.320 8.747 -0.427 RESID 11 (A): N 124.299 124.299 120.544 3.755 RESID 11 (A): CA 54.593 54.593 54.534 0.059 RESID 11 (A): CB 18.681 18.681 18.710 -0.029 RESID 11 (A): H 7.395 7.395 7.986 -0.591 RESID 12 (V): N 120.997 120.997 118.729 2.268 RESID 12 (V): CA 66.682 66.682 66.028 0.654 RESID 12 (V): CB 31.481 31.481 30.286 1.195 RESID 12 (V): H 7.464 7.464 7.653 -0.189 RESID 13 (A): N 121.205 121.205 121.384 -0.179 RESID 13 (A): CA 54.711 54.711 55.106 -0.395 RESID 13 (A): CB 18.918 18.918 17.717 1.201 RESID 13 (A): H 8.523 8.523 7.709 0.814 RESID 14 (Q): N 120.926 120.926 116.109 4.817 RESID 14 (Q): CA 58.978 58.978 57.335 1.643 RESID 14 (Q): CB 27.689 27.689 28.921 -1.232 RESID 14 (Q): H 8.046 8.046 7.965 0.081 RESID 15 (C): N 118.916 118.916 117.467 1.449 RESID 15 (C): CA 59.334 59.334 59.370 -0.036 RESID 15 (C): CB 35.748 35.748 28.601 7.147 RESID 15 (C): H 7.108 7.108 7.765 -0.657 RESID 16 (E): N 120.227 120.227 120.083 0.144 RESID 16 (E): CA 58.978 58.978 58.531 0.447 RESID 16 (E): CB 30.051 30.051 30.264 -0.213 RESID 16 (E): H 8.776 8.776 8.638 0.138 RESID 17 (S): N 109.577 109.577 111.880 -2.303 RESID 17 (S): CA 57.771 57.771 58.209 -0.438 RESID 17 (S): CB 66.563 66.563 64.956 1.607 RESID 17 (S): H 8.467 8.467 8.006 0.461 RESID 18 (G): N 113.669 113.669 109.584 4.085 RESID 18 (G): CA 46.652 46.652 45.165 1.487 RESID 18 (G): H 7.598 7.598 7.743 -0.145 RESID 19 (G): N 106.884 106.884 107.398 -0.514 RESID 19 (G): CA 45.467 45.467 45.723 -0.256 RESID 19 (G): H 7.476 7.476 7.431 0.045 RESID 20 (N): N 116.428 116.428 122.270 -5.842 RESID 20 (N): CA 50.445 50.445 52.633 -2.188 RESID 20 (N): CB 38.510 38.510 39.709 -1.199 RESID 20 (N): H 6.580 6.580 7.848 -1.268 RESID 21 (W): N 124.313 124.313 122.784 1.529 RESID 21 (W): CA 60.400 60.400 59.824 0.576 RESID 21 (W): CB 27.689 27.689 29.410 -1.721 RESID 21 (W): H 8.262 8.262 8.289 -0.027 RESID 22 (A): N 120.192 120.192 120.324 -0.132 RESID 22 (A): CA 50.208 50.208 53.817 -3.609 RESID 22 (A): CB 19.037 19.037 17.861 1.176 RESID 22 (A): H 7.668 7.668 8.282 -0.614 RESID 23 (A): N 121.314 121.314 121.305 0.009 RESID 23 (A): CA 54.711 54.711 52.519 2.192 RESID 23 (A): CB 18.701 18.701 17.063 1.638 RESID 23 (A): H 6.929 6.929 8.411 -1.482 RESID 24 (N): N 119.494 119.494 118.173 1.321 RESID 24 (N): CA 52.459 52.459 53.838 -1.379 RESID 24 (N): CB 37.170 37.170 37.803 -0.633 RESID 24 (N): H 8.678 8.678 9.014 -0.336 RESID 25 (T): N 113.697 113.697 113.634 0.063 RESID 25 (T): CA 61.941 61.941 61.944 -0.003 RESID 25 (T): CB 69.171 69.171 69.576 -0.405 RESID 25 (T): H 9.174 9.174 8.084 1.090 RESID 26 (G): N 110.554 110.554 112.001 -1.447 RESID 26 (G): CA 45.822 45.822 45.311 0.511 RESID 26 (G): H 8.381 8.381 7.991 0.390 RESID 27 (N): N 118.272 118.272 119.587 -1.315 RESID 27 (N): CA 51.985 51.985 51.876 0.110 RESID 27 (N): CB 37.436 37.436 38.392 -0.956 RESID 27 (N): H 7.718 7.718 8.597 -0.879 RESID 28 (G): N 108.669 108.669 106.886 1.783 RESID 28 (G): CA 45.348 45.348 46.103 -0.755 RESID 28 (G): H 8.287 8.287 8.287 -0.000 RESID 29 (K): N 116.881 116.881 119.205 -2.324 RESID 29 (K): CA 54.119 54.119 55.035 -0.916 RESID 29 (K): CB 35.184 35.184 35.938 -0.755 RESID 29 (K): H 7.256 7.256 7.560 -0.304 RESID 30 (Y): N 115.548 115.548 114.952 0.596 RESID 30 (Y): CA 58.148 58.148 56.592 1.556 RESID 30 (Y): CB 44.163 44.163 40.005 4.158 RESID 30 (Y): H 8.421 8.421 7.641 0.780 RESID 31 (G): N 110.774 110.774 114.069 -3.295 RESID 31 (G): CA 44.767 44.767 45.751 -0.984 RESID 31 (G): H 9.969 9.969 9.073 0.896 RESID 32 (G): N 109.262 109.262 106.868 2.394 RESID 32 (G): CA 46.193 46.193 44.974 1.218 RESID 32 (G): H 9.008 9.008 8.038 0.970 RESID 33 (L): N 115.269 115.269 118.967 -3.698 RESID 33 (L): CA 52.815 52.815 52.626 0.189 RESID 33 (L): CB 41.556 41.556 41.402 0.154 RESID 33 (L): H 7.843 7.843 7.468 0.375 RESID 34 (Q): N 112.176 112.176 114.548 -2.372 RESID 34 (Q): CA 55.304 55.304 56.721 -1.417 RESID 34 (Q): CB 27.333 27.333 26.845 0.488 RESID 34 (Q): H 7.321 7.321 7.870 -0.549 RESID 35 (F): N 116.246 116.246 118.889 -2.643 RESID 35 (F): CA 59.334 59.334 55.442 3.892 RESID 35 (F): CB 41.793 41.793 39.435 2.358 RESID 35 (F): H 7.708 7.708 7.738 -0.030 RESID 36 (K): N 122.039 122.039 127.758 -5.719 RESID 36 (K): CA 54.711 54.711 56.672 -1.961 RESID 36 (K): CB 32.193 32.193 32.157 0.036 RESID 36 (K): H 9.110 9.110 8.775 0.335 RESID 37 (P): CA 66.626 66.626 65.640 0.986 RESID 37 (P): CB 32.234 32.234 31.958 0.276 RESID 39 (T): N 115.976 115.976 114.570 1.406 RESID 39 (T): CA 65.971 65.971 65.745 0.226 RESID 39 (T): CB 69.550 69.550 68.636 0.914 RESID 39 (T): H 7.046 7.046 7.631 -0.585 RESID 40 (W): N 120.053 120.053 123.348 -3.295 RESID 40 (W): CA 60.163 60.163 59.475 0.688 RESID 40 (W): CB 30.317 30.317 29.068 1.249 RESID 40 (W): H 7.810 7.810 7.835 -0.025 RESID 41 (A): N 117.049 117.049 121.804 -4.755 RESID 41 (A): CA 54.119 54.119 54.933 -0.814 RESID 41 (A): CB 18.800 18.800 17.719 1.081 RESID 41 (A): H 8.117 8.117 8.024 0.093 RESID 42 (A): N 120.416 120.416 121.898 -1.482 RESID 42 (A): CA 53.408 53.408 54.533 -1.125 RESID 42 (A): CB 18.020 18.020 18.733 -0.713 RESID 42 (A): H 7.678 7.678 7.993 -0.315 RESID 43 (F): N 113.805 113.805 116.915 -3.110 RESID 43 (F): CA 57.911 57.911 57.120 0.791 RESID 43 (F): CB 38.711 38.711 38.888 -0.177 RESID 43 (F): H 7.044 7.044 7.497 -0.453 RESID 44 (G): N 104.034 104.034 107.309 -3.275 RESID 44 (G): CA 45.963 45.963 44.722 1.241 RESID 44 (G): H 7.099 7.099 8.024 -0.925 RESID 45 (G): N 110.240 110.240 108.376 1.864 RESID 45 (G): CA 44.622 44.622 45.686 -1.064 RESID 45 (G): H 8.015 8.015 8.071 -0.056 RESID 46 (V): N 122.532 122.532 120.595 1.937 RESID 46 (V): CA 60.910 60.910 62.536 -1.626 RESID 46 (V): CB 34.444 34.444 32.157 2.287 RESID 46 (V): H 7.854 7.854 7.735 0.119 RESID 47 (G): N 114.605 114.605 113.383 1.222 RESID 47 (G): CA 45.230 45.230 45.715 -0.485 RESID 48 (N): N 121.458 121.458 120.886 0.572 RESID 48 (N): CA 57.494 57.494 58.147 -0.653 RESID 48 (N): CB 31.011 31.011 37.438 -6.427 RESID 48 (N): H 8.500 8.500 8.634 -0.134 RESID 49 (P): CA 64.978 64.978 65.103 -0.125 RESID 49 (P): CB 30.885 30.885 30.708 0.177 RESID 50 (A): N 110.593 110.593 120.320 -9.727 RESID 50 (A): CA 53.171 53.171 53.820 -0.649 RESID 50 (A): CB 18.404 18.404 18.472 -0.068 RESID 50 (A): H 7.787 7.787 7.763 0.024 RESID 51 (A): N 118.962 118.962 120.310 -1.348 RESID 51 (A): CA 51.037 51.037 52.195 -1.158 RESID 51 (A): CB 19.507 19.507 20.203 -0.696 RESID 51 (A): H 7.436 7.436 7.791 -0.355 RESID 52 (A): N 122.852 122.852 122.941 -0.089 RESID 52 (A): CA 50.682 50.682 52.312 -1.630 RESID 52 (A): CB 20.654 20.654 18.691 1.963 RESID 52 (A): H 7.080 7.080 7.999 -0.919 RESID 53 (S): N 119.459 119.459 119.379 0.080 RESID 53 (S): CA 57.437 57.437 57.582 -0.145 RESID 53 (S): CB 64.914 64.914 64.123 0.791 RESID 53 (S): H 8.916 8.916 8.515 0.401 RESID 54 (R): N 122.357 122.357 123.765 -1.408 RESID 54 (R): CA 59.334 59.334 59.681 -0.347 RESID 54 (R): CB 29.111 29.111 29.087 0.024 RESID 54 (R): H 8.791 8.791 8.669 0.122 RESID 55 (E): N 114.989 114.989 117.712 -2.723 RESID 55 (E): CA 61.348 61.348 58.611 2.737 RESID 55 (E): CB 28.756 28.756 29.387 -0.631 RESID 55 (E): H 8.214 8.214 8.458 -0.244 RESID 56 (Q): N 121.065 121.065 119.221 1.844 RESID 56 (Q): CA 58.504 58.504 58.423 0.081 RESID 56 (Q): CB 29.704 29.704 28.879 0.825 RESID 56 (Q): H 7.975 7.975 7.620 0.355 RESID 57 (Q): N 120.192 120.192 120.604 -0.412 RESID 57 (Q): CA 60.400 60.400 58.191 2.209 RESID 57 (Q): CB 30.178 30.178 28.319 1.859 RESID 57 (Q): H 8.492 8.492 8.481 0.011 RESID 58 (I): N 120.157 120.157 116.043 4.114 RESID 58 (I): CA 65.952 65.952 64.242 1.710 RESID 58 (I): CB 37.747 37.747 36.688 1.059 RESID 58 (I): H 8.347 8.347 7.960 0.387 RESID 59 (A): N 121.345 121.345 122.270 -0.925 RESID 59 (A): CA 55.304 55.304 55.215 0.089 RESID 59 (A): CB 17.970 17.970 17.848 0.122 RESID 59 (A): H 7.657 7.657 7.589 0.068 RESID 60 (V): N 117.152 117.152 119.202 -2.050 RESID 60 (V): CA 66.208 66.208 65.334 0.874 RESID 60 (V): CB 31.481 31.481 30.360 1.121 RESID 60 (V): H 7.144 7.144 7.507 -0.363 RESID 61 (A): N 123.936 123.936 121.711 2.225 RESID 61 (A): CA 56.371 56.371 55.452 0.919 RESID 61 (A): CB 16.482 16.482 18.370 -1.889 RESID 61 (A): H 8.225 8.225 8.652 -0.427 RESID 62 (N): N 114.116 114.116 117.315 -3.199 RESID 62 (N): CA 56.845 56.845 56.337 0.508 RESID 62 (N): CB 38.356 38.356 38.548 -0.192 RESID 62 (N): H 8.500 8.500 8.238 0.262 RESID 63 (R): N 122.173 122.173 120.613 1.560 RESID 63 (R): CA 59.926 59.926 58.519 1.407 RESID 63 (R): CB 30.889 30.889 30.311 0.579 RESID 63 (R): H 7.474 7.474 7.883 -0.409 RESID 64 (V): N 121.659 121.659 120.102 1.557 RESID 64 (V): CA 65.852 65.852 65.705 0.147 RESID 64 (V): CB 31.718 31.718 31.355 0.363 RESID 64 (V): H 8.107 8.107 8.492 -0.385 RESID 65 (L): N 120.681 120.681 120.055 0.626 RESID 65 (L): CA 57.556 57.556 58.769 -1.213 RESID 65 (L): CB 43.333 43.333 40.888 2.445 RESID 65 (L): H 8.948 8.948 7.914 1.034 RESID 66 (A): N 118.509 118.509 121.568 -3.059 RESID 66 (A): CA 54.830 54.830 54.721 0.109 RESID 66 (A): CB 19.155 19.155 18.206 0.949 RESID 66 (A): H 7.390 7.390 7.828 -0.438 RESID 67 (E): N 114.309 114.309 118.746 -4.437 RESID 67 (E): CA 57.700 57.700 58.520 -0.820 RESID 67 (E): CB 32.531 32.531 29.931 2.600 RESID 67 (E): H 7.369 7.369 7.829 -0.460 RESID 68 (Q): N 116.281 116.281 115.995 0.286 RESID 68 (Q): CA 55.778 55.778 55.511 0.267 RESID 68 (Q): CB 30.889 30.889 31.897 -1.008 RESID 68 (Q): H 8.914 8.914 7.852 1.062 RESID 69 (G): N 109.577 109.577 108.111 1.466 RESID 69 (G): CA 45.941 45.941 44.723 1.218 RESID 69 (G): H 8.134 8.134 7.875 0.259 RESID 70 (L): N 121.331 121.331 118.160 3.171 RESID 70 (L): CA 54.522 54.522 57.537 -3.015 RESID 70 (L): CB 41.954 41.954 41.972 -0.019 RESID 70 (L): H 8.519 8.519 8.640 -0.121 RESID 71 (D): N 120.681 120.681 120.124 0.557 RESID 71 (D): CA 57.082 57.082 56.548 0.534 RESID 71 (D): CB 40.844 40.844 40.021 0.823 RESID 71 (D): H 7.718 7.718 8.267 -0.549 RESID 72 (A): N 119.110 119.110 121.734 -2.624 RESID 72 (A): CA 53.289 53.289 53.186 0.103 RESID 72 (A): CB 15.885 15.885 18.577 -2.692 RESID 72 (A): H 8.009 8.009 7.349 0.660 RESID 73 (W): N 117.503 117.503 119.616 -2.113 RESID 73 (W): CA 56.963 56.963 55.326 1.637 RESID 73 (W): CB 28.163 28.163 29.058 -0.895 RESID 73 (W): H 7.791 7.791 7.961 -0.170 RESID 74 (P): CA 65.586 65.586 62.821 2.765 RESID 74 (P): CB 32.234 32.234 32.396 -0.162 RESID 75 (T): N 111.008 111.008 107.944 3.064 RESID 75 (T): CA 63.482 63.482 64.086 -0.604 RESID 75 (T): CB 68.815 68.815 68.351 0.464 RESID 75 (T): H 8.197 8.197 8.548 -0.351 RESID 76 (C): N 119.131 119.131 122.235 -3.104 RESID 76 (C): CA 54.853 54.853 60.350 -5.497 RESID 76 (C): CB 39.280 39.280 26.624 12.656 RESID 76 (C): H 8.144 8.144 8.046 0.098 RESID 77 (G): N 110.834 110.834 106.852 3.982 RESID 77 (G): CA 48.430 48.430 45.010 3.420 RESID 77 (G): H 8.774 8.774 8.556 0.218 RESID 78 (A): N 123.300 123.300 122.099 1.201 RESID 78 (A): CA 53.882 53.882 54.548 -0.666 RESID 78 (A): CB 18.563 18.563 18.266 0.297 RESID 78 (A): H 8.142 8.142 8.343 -0.201 RESID 80 (S): N 111.423 111.423 113.061 -1.638 RESID 80 (S): CA 59.723 59.723 59.224 0.499 RESID 80 (S): CB 63.648 63.648 63.658 -0.010 RESID 80 (S): H 7.742 7.742 7.903 -0.161 RESID 81 (G): N 111.317 111.317 109.719 1.598 RESID 81 (G): CA 45.430 45.430 45.576 -0.146 RESID 81 (G): H 7.562 7.562 7.904 -0.342 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.577 -0.082 ----- RESID 6 (S): -0.834 ----- ----- -1.667 -0.143 -0.091 RESID 7 (P): ----- ----- ----- -0.611 -1.379 ----- RESID 8 (N): 0.612 ----- ----- -0.624 -4.915 0.169 RESID 9 (W): 1.458 ----- ----- -1.875 0.995 -1.194 RESID 10 (D): 1.571 ----- ----- 1.508 1.142 -0.427 RESID 11 (A): 3.755 ----- ----- 0.059 -0.029 -0.591 RESID 12 (V): 2.268 ----- ----- 0.654 1.195 -0.189 RESID 13 (A): -0.179 ----- ----- -0.395 1.201 0.814 RESID 14 (Q): 4.817 ----- ----- 1.643 -1.232 0.081 RESID 15 (C): 1.449 ----- ----- -0.036 7.147 -0.657 RESID 16 (E): 0.144 ----- ----- 0.447 -0.213 0.138 RESID 17 (S): -2.303 ----- ----- -0.438 1.607 0.461 RESID 18 (G): 4.085 ----- ----- 1.487 ----- -0.145 RESID 19 (G): -0.514 ----- ----- -0.256 ----- 0.045 RESID 20 (N): -5.842 ----- ----- -2.188 -1.199 -1.268 RESID 21 (W): 1.529 ----- ----- 0.576 -1.721 -0.027 RESID 22 (A): -0.132 ----- ----- -3.609 1.176 -0.614 RESID 23 (A): 0.009 ----- ----- 2.192 1.638 -1.482 RESID 24 (N): 1.321 ----- ----- -1.379 -0.633 -0.336 RESID 25 (T): 0.063 ----- ----- -0.003 -0.405 1.090 RESID 26 (G): -1.447 ----- ----- 0.511 ----- 0.390 RESID 27 (N): -1.315 ----- ----- 0.110 -0.956 -0.879 RESID 28 (G): 1.783 ----- ----- -0.755 ----- -0.000 RESID 29 (K): -2.324 ----- ----- -0.916 -0.755 -0.304 RESID 30 (Y): 0.596 ----- ----- 1.556 4.158 0.780 RESID 31 (G): -3.295 ----- ----- -0.984 ----- 0.896 RESID 32 (G): 2.394 ----- ----- 1.218 ----- 0.970 RESID 33 (L): -3.698 ----- ----- 0.189 0.154 0.375 RESID 34 (Q): -2.372 ----- ----- -1.417 0.488 -0.549 RESID 35 (F): -2.643 ----- ----- 3.892 2.358 -0.030 RESID 36 (K): -5.719 ----- ----- -1.961 0.036 0.335 RESID 37 (P): ----- ----- ----- 0.986 0.276 ----- RESID 39 (T): 1.406 ----- ----- 0.226 0.914 -0.585 RESID 40 (W): -3.295 ----- ----- 0.688 1.249 -0.025 RESID 41 (A): -4.755 ----- ----- -0.814 1.081 0.093 RESID 42 (A): -1.482 ----- ----- -1.125 -0.713 -0.315 RESID 43 (F): -3.110 ----- ----- 0.791 -0.177 -0.453 RESID 44 (G): -3.275 ----- ----- 1.241 ----- -0.925 RESID 45 (G): 1.864 ----- ----- -1.064 ----- -0.056 RESID 46 (V): 1.937 ----- ----- -1.626 2.287 0.119 RESID 47 (G): 1.222 ----- ----- -0.485 ----- ----- RESID 48 (N): 0.572 ----- ----- -0.653 -6.427 -0.134 RESID 49 (P): ----- ----- ----- -0.125 0.177 ----- RESID 50 (A): -9.727 ----- ----- -0.649 -0.068 0.024 RESID 51 (A): -1.348 ----- ----- -1.158 -0.696 -0.355 RESID 52 (A): -0.089 ----- ----- -1.630 1.963 -0.919 RESID 53 (S): 0.080 ----- ----- -0.145 0.791 0.401 RESID 54 (R): -1.408 ----- ----- -0.347 0.024 0.122 RESID 55 (E): -2.723 ----- ----- 2.737 -0.631 -0.244 RESID 56 (Q): 1.844 ----- ----- 0.081 0.825 0.355 RESID 57 (Q): -0.412 ----- ----- 2.209 1.859 0.011 RESID 58 (I): 4.114 ----- ----- 1.710 1.059 0.387 RESID 59 (A): -0.925 ----- ----- 0.089 0.122 0.068 RESID 60 (V): -2.050 ----- ----- 0.874 1.121 -0.363 RESID 61 (A): 2.225 ----- ----- 0.919 -1.889 -0.427 RESID 62 (N): -3.199 ----- ----- 0.508 -0.192 0.262 RESID 63 (R): 1.560 ----- ----- 1.407 0.579 -0.409 RESID 64 (V): 1.557 ----- ----- 0.147 0.363 -0.385 RESID 65 (L): 0.626 ----- ----- -1.213 2.445 1.034 RESID 66 (A): -3.059 ----- ----- 0.109 0.949 -0.438 RESID 67 (E): -4.437 ----- ----- -0.820 2.600 -0.460 RESID 68 (Q): 0.286 ----- ----- 0.267 -1.008 1.062 RESID 69 (G): 1.466 ----- ----- 1.218 ----- 0.259 RESID 70 (L): 3.171 ----- ----- -3.015 -0.019 -0.121 RESID 71 (D): 0.557 ----- ----- 0.534 0.823 -0.549 RESID 72 (A): -2.624 ----- ----- 0.103 -2.692 0.660 RESID 73 (W): -2.113 ----- ----- 1.637 -0.895 -0.170 RESID 74 (P): ----- ----- ----- 2.765 -0.162 ----- RESID 75 (T): 3.064 ----- ----- -0.604 0.464 -0.351 RESID 76 (C): -3.104 ----- ----- -5.497 12.656 0.098 RESID 77 (G): 3.982 ----- ----- 3.420 ----- 0.218 RESID 78 (A): 1.201 ----- ----- -0.666 0.297 -0.201 RESID 80 (S): -1.638 ----- ----- 0.499 -0.010 -0.161 RESID 81 (G): 1.598 ----- ----- -0.146 ----- -0.342 DATA CS_STAT_INFO N RMS: 2.697 ppm Count: 71 Average Difference: 0.383 +/- 2.689 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.488 ppm Count: 76 Average Difference: -0.016 +/- 1.498 ppm DATA CS_STAT_INFO CB RMS: 2.426 ppm Count: 63 Average Difference: -0.460 +/- 2.401 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 70 Average Difference: 0.083 +/- 0.538 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 108.654 1.551 RESID 4 (G): CA 44.519 44.519 44.492 0.027 RESID 4 (G): H 8.067 8.067 8.080 -0.013 RESID 5 (P): CA 63.030 63.030 62.416 0.614 RESID 5 (P): CB 32.458 32.458 32.751 -0.293 RESID 6 (S): N 116.630 116.630 118.971 -2.341 RESID 6 (S): CA 56.015 56.015 57.478 -1.463 RESID 6 (S): CB 63.363 63.363 63.569 -0.206 RESID 6 (S): H 8.304 8.304 8.386 -0.082 RESID 7 (P): CA 62.430 62.430 62.653 -0.223 RESID 7 (P): CB 30.960 30.960 32.197 -1.237 RESID 8 (N): N 120.122 120.122 121.061 -0.939 RESID 8 (N): CA 50.800 50.800 52.353 -1.553 RESID 8 (N): CB 36.222 36.222 38.600 -2.378 RESID 8 (N): H 8.667 8.667 8.652 0.015 RESID 9 (W): N 123.684 123.684 124.465 -0.781 RESID 9 (W): CA 59.215 59.215 61.182 -1.967 RESID 9 (W): CB 30.780 30.780 29.752 1.028 RESID 9 (W): H 7.691 7.691 8.520 -0.829 RESID 10 (D): N 118.132 118.132 118.825 -0.693 RESID 10 (D): CA 58.622 58.622 57.593 1.029 RESID 10 (D): CB 40.844 40.844 40.687 0.157 RESID 10 (D): H 8.320 8.320 8.605 -0.285 RESID 11 (A): N 124.299 124.299 122.503 1.796 RESID 11 (A): CA 54.593 54.593 54.858 -0.265 RESID 11 (A): CB 18.681 18.681 18.595 0.086 RESID 11 (A): H 7.395 7.395 7.565 -0.170 RESID 12 (V): N 120.997 120.997 118.554 2.443 RESID 12 (V): CA 66.682 66.682 66.141 0.541 RESID 12 (V): CB 31.481 31.481 30.280 1.201 RESID 12 (V): H 7.464 7.464 8.158 -0.694 RESID 13 (A): N 121.205 121.205 121.546 -0.341 RESID 13 (A): CA 54.711 54.711 55.160 -0.449 RESID 13 (A): CB 18.918 18.918 17.747 1.171 RESID 13 (A): H 8.523 8.523 8.003 0.520 RESID 14 (Q): N 120.926 120.926 116.472 4.454 RESID 14 (Q): CA 58.978 58.978 57.636 1.342 RESID 14 (Q): CB 27.689 27.689 28.791 -1.103 RESID 14 (Q): H 8.046 8.046 8.068 -0.022 RESID 15 (C): N 118.916 118.916 116.716 2.200 RESID 15 (C): CA 59.334 59.334 59.422 -0.088 RESID 15 (C): CB 35.748 35.748 28.290 7.458 RESID 15 (C): H 7.108 7.108 7.607 -0.499 RESID 16 (E): N 120.227 120.227 119.435 0.792 RESID 16 (E): CA 58.978 58.978 57.950 1.028 RESID 16 (E): CB 30.051 30.051 31.142 -1.091 RESID 16 (E): H 8.776 8.776 8.047 0.729 RESID 17 (S): N 109.577 109.577 113.016 -3.439 RESID 17 (S): CA 57.771 57.771 59.328 -1.558 RESID 17 (S): CB 66.563 66.563 64.631 1.932 RESID 17 (S): H 8.467 8.467 8.301 0.166 RESID 18 (G): N 113.669 113.669 111.138 2.531 RESID 18 (G): CA 46.652 46.652 45.840 0.812 RESID 18 (G): H 7.598 7.598 7.831 -0.233 RESID 19 (G): N 106.884 106.884 107.781 -0.897 RESID 19 (G): CA 45.467 45.467 45.661 -0.194 RESID 19 (G): H 7.476 7.476 8.010 -0.534 RESID 20 (N): N 116.428 116.428 120.219 -3.791 RESID 20 (N): CA 50.445 50.445 52.133 -1.688 RESID 20 (N): CB 38.510 38.510 40.305 -1.795 RESID 20 (N): H 6.580 6.580 8.294 -1.714 RESID 21 (W): N 124.313 124.313 125.370 -1.057 RESID 21 (W): CA 60.400 60.400 60.783 -0.383 RESID 21 (W): CB 27.689 27.689 29.740 -2.051 RESID 21 (W): H 8.262 8.262 9.033 -0.771 RESID 22 (A): N 120.192 120.192 117.734 2.458 RESID 22 (A): CA 50.208 50.208 51.525 -1.317 RESID 22 (A): CB 19.037 19.037 17.722 1.315 RESID 22 (A): H 7.668 7.668 7.697 -0.029 RESID 23 (A): N 121.314 121.314 121.198 0.116 RESID 23 (A): CA 54.711 54.711 52.269 2.442 RESID 23 (A): CB 18.701 18.701 17.820 0.881 RESID 23 (A): H 6.929 6.929 7.457 -0.528 RESID 24 (N): N 119.494 119.494 119.810 -0.316 RESID 24 (N): CA 52.459 52.459 53.193 -0.734 RESID 24 (N): CB 37.170 37.170 37.490 -0.320 RESID 24 (N): H 8.678 8.678 8.854 -0.176 RESID 25 (T): N 113.697 113.697 108.970 4.727 RESID 25 (T): CA 61.941 61.941 61.881 0.060 RESID 25 (T): CB 69.171 69.171 69.757 -0.586 RESID 25 (T): H 9.174 9.174 8.062 1.112 RESID 26 (G): N 110.554 110.554 112.168 -1.614 RESID 26 (G): CA 45.822 45.822 45.277 0.545 RESID 26 (G): H 8.381 8.381 8.075 0.306 RESID 27 (N): N 118.272 118.272 119.988 -1.716 RESID 27 (N): CA 51.985 51.985 52.040 -0.055 RESID 27 (N): CB 37.436 37.436 38.455 -1.019 RESID 27 (N): H 7.718 7.718 8.223 -0.505 RESID 28 (G): N 108.669 108.669 108.140 0.529 RESID 28 (G): CA 45.348 45.348 45.790 -0.442 RESID 28 (G): H 8.287 8.287 8.128 0.159 RESID 29 (K): N 116.881 116.881 118.782 -1.901 RESID 29 (K): CA 54.119 54.119 55.205 -1.086 RESID 29 (K): CB 35.184 35.184 35.181 0.003 RESID 29 (K): H 7.256 7.256 7.486 -0.230 RESID 30 (Y): N 115.548 115.548 119.473 -3.925 RESID 30 (Y): CA 58.148 58.148 57.499 0.649 RESID 30 (Y): CB 44.163 44.163 41.549 2.614 RESID 30 (Y): H 8.421 8.421 8.025 0.396 RESID 31 (G): N 110.774 110.774 111.400 -0.626 RESID 31 (G): CA 44.767 44.767 45.878 -1.111 RESID 31 (G): H 9.969 9.969 9.115 0.854 RESID 32 (G): N 109.262 109.262 105.921 3.341 RESID 32 (G): CA 46.193 46.193 45.391 0.802 RESID 32 (G): H 9.008 9.008 8.303 0.705 RESID 33 (L): N 115.269 115.269 120.040 -4.771 RESID 33 (L): CA 52.815 52.815 53.471 -0.657 RESID 33 (L): CB 41.556 41.556 42.931 -1.375 RESID 33 (L): H 7.843 7.843 8.012 -0.169 RESID 34 (Q): N 112.176 112.176 118.036 -5.860 RESID 34 (Q): CA 55.304 55.304 56.777 -1.473 RESID 34 (Q): CB 27.333 27.333 27.906 -0.573 RESID 34 (Q): H 7.321 7.321 8.301 -0.980 RESID 35 (F): N 116.246 116.246 120.101 -3.855 RESID 35 (F): CA 59.334 59.334 56.979 2.355 RESID 35 (F): CB 41.793 41.793 40.197 1.596 RESID 35 (F): H 7.708 7.708 7.839 -0.131 RESID 36 (K): N 122.039 122.039 127.957 -5.918 RESID 36 (K): CA 54.711 54.711 56.695 -1.984 RESID 36 (K): CB 32.193 32.193 31.966 0.227 RESID 36 (K): H 9.110 9.110 8.362 0.748 RESID 37 (P): CA 66.626 66.626 65.888 0.738 RESID 37 (P): CB 32.234 32.234 31.991 0.244 RESID 39 (T): N 115.976 115.976 112.732 3.244 RESID 39 (T): CA 65.971 65.971 66.315 -0.344 RESID 39 (T): CB 69.550 69.550 68.374 1.176 RESID 39 (T): H 7.046 7.046 7.692 -0.646 RESID 40 (W): N 120.053 120.053 124.050 -3.997 RESID 40 (W): CA 60.163 60.163 59.923 0.240 RESID 40 (W): CB 30.317 30.317 29.725 0.592 RESID 40 (W): H 7.810 7.810 8.616 -0.806 RESID 41 (A): N 117.049 117.049 121.890 -4.841 RESID 41 (A): CA 54.119 54.119 55.045 -0.926 RESID 41 (A): CB 18.800 18.800 17.783 1.017 RESID 41 (A): H 8.117 8.117 8.696 -0.579 RESID 42 (A): N 120.416 120.416 121.498 -1.082 RESID 42 (A): CA 53.408 53.408 54.348 -0.940 RESID 42 (A): CB 18.020 18.020 18.517 -0.496 RESID 42 (A): H 7.678 7.678 7.782 -0.104 RESID 43 (F): N 113.805 113.805 115.501 -1.696 RESID 43 (F): CA 57.911 57.911 56.702 1.209 RESID 43 (F): CB 38.711 38.711 38.297 0.414 RESID 43 (F): H 7.044 7.044 7.566 -0.522 RESID 44 (G): N 104.034 104.034 107.910 -3.876 RESID 44 (G): CA 45.963 45.963 44.936 1.027 RESID 44 (G): H 7.099 7.099 8.148 -1.049 RESID 45 (G): N 110.240 110.240 108.007 2.233 RESID 45 (G): CA 44.622 44.622 45.668 -1.046 RESID 45 (G): H 8.015 8.015 8.208 -0.193 RESID 46 (V): N 122.532 122.532 119.989 2.543 RESID 46 (V): CA 60.910 60.910 62.656 -1.746 RESID 46 (V): CB 34.444 34.444 32.843 1.601 RESID 46 (V): H 7.854 7.854 7.701 0.153 RESID 47 (G): N 114.605 114.605 115.040 -0.435 RESID 47 (G): CA 45.230 45.230 45.999 -0.769 RESID 48 (N): N 121.458 121.458 121.219 0.239 RESID 48 (N): CA 57.494 57.494 57.524 -0.030 RESID 48 (N): CB 31.011 31.011 36.641 -5.630 RESID 48 (N): H 8.500 8.500 8.414 0.086 RESID 49 (P): CA 64.978 64.978 65.144 -0.166 RESID 49 (P): CB 30.885 30.885 30.578 0.307 RESID 50 (A): N 110.593 110.593 120.613 -10.020 RESID 50 (A): CA 53.171 53.171 53.805 -0.634 RESID 50 (A): CB 18.404 18.404 18.866 -0.462 RESID 50 (A): H 7.787 7.787 7.334 0.453 RESID 51 (A): N 118.962 118.962 121.135 -2.173 RESID 51 (A): CA 51.037 51.037 52.307 -1.270 RESID 51 (A): CB 19.507 19.507 19.689 -0.183 RESID 51 (A): H 7.436 7.436 8.238 -0.802 RESID 52 (A): N 122.852 122.852 122.884 -0.032 RESID 52 (A): CA 50.682 50.682 52.260 -1.578 RESID 52 (A): CB 20.654 20.654 18.921 1.733 RESID 52 (A): H 7.080 7.080 8.036 -0.956 RESID 53 (S): N 119.459 119.459 118.807 0.652 RESID 53 (S): CA 57.437 57.437 57.435 0.002 RESID 53 (S): CB 64.914 64.914 64.022 0.892 RESID 53 (S): H 8.916 8.916 8.391 0.525 RESID 54 (R): N 122.357 122.357 123.692 -1.335 RESID 54 (R): CA 59.334 59.334 59.429 -0.095 RESID 54 (R): CB 29.111 29.111 29.002 0.109 RESID 54 (R): H 8.791 8.791 8.600 0.191 RESID 55 (E): N 114.989 114.989 117.777 -2.788 RESID 55 (E): CA 61.348 61.348 58.216 3.132 RESID 55 (E): CB 28.756 28.756 29.289 -0.533 RESID 55 (E): H 8.214 8.214 8.363 -0.149 RESID 56 (Q): N 121.065 121.065 119.252 1.813 RESID 56 (Q): CA 58.504 58.504 58.130 0.374 RESID 56 (Q): CB 29.704 29.704 28.592 1.112 RESID 56 (Q): H 7.975 7.975 7.606 0.369 RESID 57 (Q): N 120.192 120.192 119.970 0.222 RESID 57 (Q): CA 60.400 60.400 58.573 1.827 RESID 57 (Q): CB 30.178 30.178 28.699 1.479 RESID 57 (Q): H 8.492 8.492 8.287 0.205 RESID 58 (I): N 120.157 120.157 115.809 4.348 RESID 58 (I): CA 65.952 65.952 64.232 1.720 RESID 58 (I): CB 37.747 37.747 36.110 1.637 RESID 58 (I): H 8.347 8.347 7.747 0.600 RESID 59 (A): N 121.345 121.345 122.310 -0.965 RESID 59 (A): CA 55.304 55.304 55.231 0.073 RESID 59 (A): CB 17.970 17.970 17.870 0.100 RESID 59 (A): H 7.657 7.657 7.414 0.243 RESID 60 (V): N 117.152 117.152 118.892 -1.740 RESID 60 (V): CA 66.208 66.208 65.490 0.718 RESID 60 (V): CB 31.481 31.481 30.531 0.950 RESID 60 (V): H 7.144 7.144 7.606 -0.462 RESID 61 (A): N 123.936 123.936 121.947 1.989 RESID 61 (A): CA 56.371 56.371 55.328 1.043 RESID 61 (A): CB 16.482 16.482 18.082 -1.600 RESID 61 (A): H 8.225 8.225 8.501 -0.276 RESID 62 (N): N 114.116 114.116 116.230 -2.114 RESID 62 (N): CA 56.845 56.845 56.239 0.606 RESID 62 (N): CB 38.356 38.356 38.731 -0.375 RESID 62 (N): H 8.500 8.500 8.604 -0.104 RESID 63 (R): N 122.173 122.173 119.593 2.580 RESID 63 (R): CA 59.926 59.926 58.452 1.474 RESID 63 (R): CB 30.889 30.889 30.664 0.225 RESID 63 (R): H 7.474 7.474 7.736 -0.262 RESID 64 (V): N 121.659 121.659 121.136 0.523 RESID 64 (V): CA 65.852 65.852 66.422 -0.570 RESID 64 (V): CB 31.718 31.718 30.644 1.074 RESID 64 (V): H 8.107 8.107 8.489 -0.382 RESID 65 (L): N 120.681 120.681 119.784 0.897 RESID 65 (L): CA 57.556 57.556 58.923 -1.367 RESID 65 (L): CB 43.333 43.333 40.965 2.368 RESID 65 (L): H 8.948 8.948 8.482 0.466 RESID 66 (A): N 118.509 118.509 121.732 -3.223 RESID 66 (A): CA 54.830 54.830 54.877 -0.047 RESID 66 (A): CB 19.155 19.155 18.015 1.140 RESID 66 (A): H 7.390 7.390 7.845 -0.455 RESID 67 (E): N 114.309 114.309 119.198 -4.889 RESID 67 (E): CA 57.700 57.700 58.195 -0.495 RESID 67 (E): CB 32.531 32.531 29.706 2.825 RESID 67 (E): H 7.369 7.369 7.795 -0.426 RESID 68 (Q): N 116.281 116.281 118.100 -1.819 RESID 68 (Q): CA 55.778 55.778 55.552 0.226 RESID 68 (Q): CB 30.889 30.889 30.178 0.711 RESID 68 (Q): H 8.914 8.914 8.329 0.585 RESID 69 (G): N 109.577 109.577 107.461 2.116 RESID 69 (G): CA 45.941 45.941 44.522 1.419 RESID 69 (G): H 8.134 8.134 7.835 0.299 RESID 70 (L): N 121.331 121.331 117.143 4.188 RESID 70 (L): CA 54.522 54.522 56.298 -1.776 RESID 70 (L): CB 41.954 41.954 41.208 0.746 RESID 70 (L): H 8.519 8.519 8.363 0.156 RESID 71 (D): N 120.681 120.681 121.850 -1.169 RESID 71 (D): CA 57.082 57.082 55.772 1.310 RESID 71 (D): CB 40.844 40.844 40.623 0.221 RESID 71 (D): H 7.718 7.718 8.025 -0.307 RESID 72 (A): N 119.110 119.110 122.156 -3.046 RESID 72 (A): CA 53.289 53.289 53.574 -0.285 RESID 72 (A): CB 15.885 15.885 18.543 -2.658 RESID 72 (A): H 8.009 8.009 7.828 0.181 RESID 73 (W): N 117.503 117.503 117.727 -0.224 RESID 73 (W): CA 56.963 56.963 54.254 2.709 RESID 73 (W): CB 28.163 28.163 29.127 -0.964 RESID 73 (W): H 7.791 7.791 7.969 -0.178 RESID 74 (P): CA 65.586 65.586 65.325 0.261 RESID 74 (P): CB 32.234 32.234 31.654 0.580 RESID 75 (T): N 111.008 111.008 114.099 -3.091 RESID 75 (T): CA 63.482 63.482 63.265 0.217 RESID 75 (T): CB 68.815 68.815 68.819 -0.004 RESID 75 (T): H 8.197 8.197 8.392 -0.195 RESID 76 (C): N 119.131 119.131 120.082 -0.951 RESID 76 (C): CA 54.853 54.853 59.260 -4.407 RESID 76 (C): CB 39.280 39.280 27.745 11.535 RESID 76 (C): H 8.144 8.144 8.113 0.031 RESID 77 (G): N 110.834 110.834 110.965 -0.131 RESID 77 (G): CA 48.430 48.430 45.034 3.396 RESID 77 (G): H 8.774 8.774 7.891 0.883 RESID 78 (A): N 123.300 123.300 125.381 -2.081 RESID 78 (A): CA 53.882 53.882 53.595 0.287 RESID 78 (A): CB 18.563 18.563 16.977 1.586 RESID 78 (A): H 8.142 8.142 8.026 0.116 RESID 80 (S): N 111.423 111.423 112.584 -1.161 RESID 80 (S): CA 59.723 59.723 58.275 1.448 RESID 80 (S): CB 63.648 63.648 64.307 -0.659 RESID 80 (S): H 7.742 7.742 7.814 -0.072 RESID 81 (G): N 111.317 111.317 110.753 0.564 RESID 81 (G): CA 45.430 45.430 46.077 -0.647 RESID 81 (G): H 7.562 7.562 7.814 -0.252 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.614 -0.293 ----- RESID 6 (S): -2.341 ----- ----- -1.463 -0.206 -0.082 RESID 7 (P): ----- ----- ----- -0.223 -1.237 ----- RESID 8 (N): -0.939 ----- ----- -1.553 -2.378 0.015 RESID 9 (W): -0.781 ----- ----- -1.967 1.028 -0.829 RESID 10 (D): -0.693 ----- ----- 1.029 0.157 -0.285 RESID 11 (A): 1.796 ----- ----- -0.265 0.086 -0.170 RESID 12 (V): 2.443 ----- ----- 0.541 1.201 -0.694 RESID 13 (A): -0.341 ----- ----- -0.449 1.171 0.520 RESID 14 (Q): 4.454 ----- ----- 1.342 -1.103 -0.022 RESID 15 (C): 2.200 ----- ----- -0.088 7.458 -0.499 RESID 16 (E): 0.792 ----- ----- 1.028 -1.091 0.729 RESID 17 (S): -3.439 ----- ----- -1.558 1.932 0.166 RESID 18 (G): 2.531 ----- ----- 0.812 ----- -0.233 RESID 19 (G): -0.897 ----- ----- -0.194 ----- -0.534 RESID 20 (N): -3.791 ----- ----- -1.688 -1.795 -1.714 RESID 21 (W): -1.057 ----- ----- -0.383 -2.051 -0.771 RESID 22 (A): 2.458 ----- ----- -1.317 1.315 -0.029 RESID 23 (A): 0.116 ----- ----- 2.442 0.881 -0.528 RESID 24 (N): -0.316 ----- ----- -0.734 -0.320 -0.176 RESID 25 (T): 4.727 ----- ----- 0.060 -0.586 1.112 RESID 26 (G): -1.614 ----- ----- 0.545 ----- 0.306 RESID 27 (N): -1.716 ----- ----- -0.055 -1.019 -0.505 RESID 28 (G): 0.529 ----- ----- -0.442 ----- 0.159 RESID 29 (K): -1.901 ----- ----- -1.086 0.003 -0.230 RESID 30 (Y): -3.925 ----- ----- 0.649 2.614 0.396 RESID 31 (G): -0.626 ----- ----- -1.111 ----- 0.854 RESID 32 (G): 3.341 ----- ----- 0.802 ----- 0.705 RESID 33 (L): -4.771 ----- ----- -0.657 -1.375 -0.169 RESID 34 (Q): -5.860 ----- ----- -1.473 -0.573 -0.980 RESID 35 (F): -3.855 ----- ----- 2.355 1.596 -0.131 RESID 36 (K): -5.918 ----- ----- -1.984 0.227 0.748 RESID 37 (P): ----- ----- ----- 0.738 0.244 ----- RESID 39 (T): 3.244 ----- ----- -0.344 1.176 -0.646 RESID 40 (W): -3.997 ----- ----- 0.240 0.592 -0.806 RESID 41 (A): -4.841 ----- ----- -0.926 1.017 -0.579 RESID 42 (A): -1.082 ----- ----- -0.940 -0.496 -0.104 RESID 43 (F): -1.696 ----- ----- 1.209 0.414 -0.522 RESID 44 (G): -3.876 ----- ----- 1.027 ----- -1.049 RESID 45 (G): 2.233 ----- ----- -1.046 ----- -0.193 RESID 46 (V): 2.543 ----- ----- -1.746 1.601 0.153 RESID 47 (G): -0.435 ----- ----- -0.769 ----- ----- RESID 48 (N): 0.239 ----- ----- -0.030 -5.630 0.086 RESID 49 (P): ----- ----- ----- -0.166 0.307 ----- RESID 50 (A): -10.020 ----- ----- -0.634 -0.462 0.453 RESID 51 (A): -2.173 ----- ----- -1.270 -0.183 -0.802 RESID 52 (A): -0.032 ----- ----- -1.578 1.733 -0.956 RESID 53 (S): 0.652 ----- ----- 0.002 0.892 0.525 RESID 54 (R): -1.335 ----- ----- -0.095 0.109 0.191 RESID 55 (E): -2.788 ----- ----- 3.132 -0.533 -0.149 RESID 56 (Q): 1.813 ----- ----- 0.374 1.112 0.369 RESID 57 (Q): 0.222 ----- ----- 1.827 1.479 0.205 RESID 58 (I): 4.348 ----- ----- 1.720 1.637 0.600 RESID 59 (A): -0.965 ----- ----- 0.073 0.100 0.243 RESID 60 (V): -1.740 ----- ----- 0.718 0.950 -0.462 RESID 61 (A): 1.989 ----- ----- 1.043 -1.600 -0.276 RESID 62 (N): -2.114 ----- ----- 0.606 -0.375 -0.104 RESID 63 (R): 2.580 ----- ----- 1.474 0.225 -0.262 RESID 64 (V): 0.523 ----- ----- -0.570 1.074 -0.382 RESID 65 (L): 0.897 ----- ----- -1.367 2.368 0.466 RESID 66 (A): -3.223 ----- ----- -0.047 1.140 -0.455 RESID 67 (E): -4.889 ----- ----- -0.495 2.825 -0.426 RESID 68 (Q): -1.819 ----- ----- 0.226 0.711 0.585 RESID 69 (G): 2.116 ----- ----- 1.419 ----- 0.299 RESID 70 (L): 4.188 ----- ----- -1.776 0.746 0.156 RESID 71 (D): -1.169 ----- ----- 1.310 0.221 -0.307 RESID 72 (A): -3.046 ----- ----- -0.285 -2.658 0.181 RESID 73 (W): -0.224 ----- ----- 2.709 -0.964 -0.178 RESID 74 (P): ----- ----- ----- 0.261 0.580 ----- RESID 75 (T): -3.091 ----- ----- 0.217 -0.004 -0.195 RESID 76 (C): -0.951 ----- ----- -4.407 11.535 0.031 RESID 77 (G): -0.131 ----- ----- 3.396 ----- 0.883 RESID 78 (A): -2.081 ----- ----- 0.287 1.586 0.116 RESID 80 (S): -1.161 ----- ----- 1.448 -0.659 -0.072 RESID 81 (G): 0.564 ----- ----- -0.647 ----- -0.252 DATA CS_STAT_INFO N RMS: 2.848 ppm Count: 71 Average Difference: 0.684 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 76 Average Difference: 0.002 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 2.216 ppm Count: 63 Average Difference: -0.452 +/- 2.186 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 70 Average Difference: 0.093 +/- 0.521 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 107.841 2.364 RESID 4 (G): CA 44.519 44.519 44.621 -0.102 RESID 4 (G): H 8.067 8.067 8.263 -0.196 RESID 5 (P): CA 63.030 63.030 62.623 0.407 RESID 5 (P): CB 32.458 32.458 32.135 0.323 RESID 6 (S): N 116.630 116.630 116.940 -0.310 RESID 6 (S): CA 56.015 56.015 57.597 -1.582 RESID 6 (S): CB 63.363 63.363 63.592 -0.229 RESID 6 (S): H 8.304 8.304 8.406 -0.102 RESID 7 (P): CA 62.430 62.430 62.924 -0.494 RESID 7 (P): CB 30.960 30.960 31.987 -1.027 RESID 8 (N): N 120.122 120.122 124.109 -3.987 RESID 8 (N): CA 50.800 50.800 52.111 -1.311 RESID 8 (N): CB 36.222 36.222 37.364 -1.142 RESID 8 (N): H 8.667 8.667 8.733 -0.066 RESID 9 (W): N 123.684 123.684 123.751 -0.067 RESID 9 (W): CA 59.215 59.215 61.461 -2.246 RESID 9 (W): CB 30.780 30.780 29.637 1.143 RESID 9 (W): H 7.691 7.691 8.349 -0.658 RESID 10 (D): N 118.132 118.132 118.863 -0.731 RESID 10 (D): CA 58.622 58.622 57.167 1.455 RESID 10 (D): CB 40.844 40.844 39.737 1.107 RESID 10 (D): H 8.320 8.320 8.759 -0.439 RESID 11 (A): N 124.299 124.299 121.877 2.422 RESID 11 (A): CA 54.593 54.593 54.581 0.011 RESID 11 (A): CB 18.681 18.681 18.567 0.114 RESID 11 (A): H 7.395 7.395 8.077 -0.682 RESID 12 (V): N 120.997 120.997 118.486 2.511 RESID 12 (V): CA 66.682 66.682 65.867 0.815 RESID 12 (V): CB 31.481 31.481 30.332 1.149 RESID 12 (V): H 7.464 7.464 8.388 -0.924 RESID 13 (A): N 121.205 121.205 121.396 -0.191 RESID 13 (A): CA 54.711 54.711 55.616 -0.905 RESID 13 (A): CB 18.918 18.918 17.984 0.934 RESID 13 (A): H 8.523 8.523 8.528 -0.005 RESID 14 (Q): N 120.926 120.926 116.272 4.654 RESID 14 (Q): CA 58.978 58.978 57.604 1.374 RESID 14 (Q): CB 27.689 27.689 28.515 -0.826 RESID 14 (Q): H 8.046 8.046 8.096 -0.050 RESID 15 (C): N 118.916 118.916 117.649 1.267 RESID 15 (C): CA 59.334 59.334 59.141 0.193 RESID 15 (C): CB 35.748 35.748 28.191 7.557 RESID 15 (C): H 7.108 7.108 7.778 -0.670 RESID 16 (E): N 120.227 120.227 120.189 0.038 RESID 16 (E): CA 58.978 58.978 58.231 0.747 RESID 16 (E): CB 30.051 30.051 30.600 -0.549 RESID 16 (E): H 8.776 8.776 8.383 0.393 RESID 17 (S): N 109.577 109.577 112.637 -3.060 RESID 17 (S): CA 57.771 57.771 58.990 -1.219 RESID 17 (S): CB 66.563 66.563 65.555 1.008 RESID 17 (S): H 8.467 8.467 8.324 0.143 RESID 18 (G): N 113.669 113.669 111.032 2.637 RESID 18 (G): CA 46.652 46.652 45.025 1.627 RESID 18 (G): H 7.598 7.598 7.733 -0.135 RESID 19 (G): N 106.884 106.884 106.324 0.560 RESID 19 (G): CA 45.467 45.467 44.771 0.696 RESID 19 (G): H 7.476 7.476 7.768 -0.292 RESID 20 (N): N 116.428 116.428 119.252 -2.824 RESID 20 (N): CA 50.445 50.445 53.008 -2.563 RESID 20 (N): CB 38.510 38.510 39.704 -1.194 RESID 20 (N): H 6.580 6.580 8.176 -1.596 RESID 21 (W): N 124.313 124.313 122.036 2.277 RESID 21 (W): CA 60.400 60.400 60.050 0.350 RESID 21 (W): CB 27.689 27.689 29.449 -1.760 RESID 21 (W): H 8.262 8.262 8.260 0.002 RESID 22 (A): N 120.192 120.192 118.384 1.808 RESID 22 (A): CA 50.208 50.208 52.950 -2.742 RESID 22 (A): CB 19.037 19.037 18.027 1.010 RESID 22 (A): H 7.668 7.668 8.050 -0.382 RESID 23 (A): N 121.314 121.314 121.104 0.210 RESID 23 (A): CA 54.711 54.711 52.480 2.231 RESID 23 (A): CB 18.701 18.701 17.161 1.540 RESID 23 (A): H 6.929 6.929 7.938 -1.009 RESID 24 (N): N 119.494 119.494 120.136 -0.642 RESID 24 (N): CA 52.459 52.459 53.155 -0.696 RESID 24 (N): CB 37.170 37.170 37.023 0.147 RESID 24 (N): H 8.678 8.678 8.713 -0.035 RESID 25 (T): N 113.697 113.697 109.408 4.289 RESID 25 (T): CA 61.941 61.941 61.914 0.027 RESID 25 (T): CB 69.171 69.171 68.720 0.451 RESID 25 (T): H 9.174 9.174 8.043 1.131 RESID 26 (G): N 110.554 110.554 112.610 -2.056 RESID 26 (G): CA 45.822 45.822 45.158 0.664 RESID 26 (G): H 8.381 8.381 8.334 0.047 RESID 27 (N): N 118.272 118.272 119.258 -0.986 RESID 27 (N): CA 51.985 51.985 51.683 0.302 RESID 27 (N): CB 37.436 37.436 38.355 -0.919 RESID 27 (N): H 7.718 7.718 8.199 -0.481 RESID 28 (G): N 108.669 108.669 106.252 2.417 RESID 28 (G): CA 45.348 45.348 45.898 -0.550 RESID 28 (G): H 8.287 8.287 7.509 0.778 RESID 29 (K): N 116.881 116.881 118.630 -1.749 RESID 29 (K): CA 54.119 54.119 55.336 -1.217 RESID 29 (K): CB 35.184 35.184 35.785 -0.601 RESID 29 (K): H 7.256 7.256 7.302 -0.046 RESID 30 (Y): N 115.548 115.548 119.153 -3.605 RESID 30 (Y): CA 58.148 58.148 57.441 0.706 RESID 30 (Y): CB 44.163 44.163 41.889 2.274 RESID 30 (Y): H 8.421 8.421 8.344 0.077 RESID 31 (G): N 110.774 110.774 108.598 2.176 RESID 31 (G): CA 44.767 44.767 45.721 -0.954 RESID 31 (G): H 9.969 9.969 8.656 1.313 RESID 32 (G): N 109.262 109.262 107.725 1.537 RESID 32 (G): CA 46.193 46.193 45.583 0.611 RESID 32 (G): H 9.008 9.008 7.833 1.175 RESID 33 (L): N 115.269 115.269 119.787 -4.518 RESID 33 (L): CA 52.815 52.815 54.218 -1.403 RESID 33 (L): CB 41.556 41.556 41.681 -0.125 RESID 33 (L): H 7.843 7.843 7.339 0.504 RESID 34 (Q): N 112.176 112.176 114.353 -2.177 RESID 34 (Q): CA 55.304 55.304 56.811 -1.507 RESID 34 (Q): CB 27.333 27.333 26.664 0.669 RESID 34 (Q): H 7.321 7.321 8.049 -0.728 RESID 35 (F): N 116.246 116.246 120.339 -4.093 RESID 35 (F): CA 59.334 59.334 56.883 2.451 RESID 35 (F): CB 41.793 41.793 40.003 1.790 RESID 35 (F): H 7.708 7.708 8.009 -0.301 RESID 36 (K): N 122.039 122.039 127.640 -5.601 RESID 36 (K): CA 54.711 54.711 56.373 -1.662 RESID 36 (K): CB 32.193 32.193 31.890 0.303 RESID 36 (K): H 9.110 9.110 8.440 0.670 RESID 37 (P): CA 66.626 66.626 65.660 0.966 RESID 37 (P): CB 32.234 32.234 31.841 0.393 RESID 39 (T): N 115.976 115.976 114.891 1.085 RESID 39 (T): CA 65.971 65.971 65.835 0.136 RESID 39 (T): CB 69.550 69.550 68.401 1.149 RESID 39 (T): H 7.046 7.046 7.434 -0.388 RESID 40 (W): N 120.053 120.053 123.715 -3.662 RESID 40 (W): CA 60.163 60.163 59.827 0.336 RESID 40 (W): CB 30.317 30.317 29.690 0.627 RESID 40 (W): H 7.810 7.810 8.248 -0.438 RESID 41 (A): N 117.049 117.049 121.596 -4.547 RESID 41 (A): CA 54.119 54.119 54.977 -0.858 RESID 41 (A): CB 18.800 18.800 17.788 1.012 RESID 41 (A): H 8.117 8.117 8.768 -0.651 RESID 42 (A): N 120.416 120.416 122.059 -1.643 RESID 42 (A): CA 53.408 53.408 54.574 -1.166 RESID 42 (A): CB 18.020 18.020 18.634 -0.614 RESID 42 (A): H 7.678 7.678 7.865 -0.188 RESID 43 (F): N 113.805 113.805 116.352 -2.547 RESID 43 (F): CA 57.911 57.911 56.313 1.598 RESID 43 (F): CB 38.711 38.711 38.342 0.369 RESID 43 (F): H 7.044 7.044 7.472 -0.428 RESID 44 (G): N 104.034 104.034 107.620 -3.586 RESID 44 (G): CA 45.963 45.963 44.882 1.081 RESID 44 (G): H 7.099 7.099 8.171 -1.072 RESID 45 (G): N 110.240 110.240 108.431 1.809 RESID 45 (G): CA 44.622 44.622 45.730 -1.108 RESID 45 (G): H 8.015 8.015 8.080 -0.065 RESID 46 (V): N 122.532 122.532 120.377 2.155 RESID 46 (V): CA 60.910 60.910 62.825 -1.915 RESID 46 (V): CB 34.444 34.444 32.141 2.303 RESID 46 (V): H 7.854 7.854 7.809 0.045 RESID 47 (G): N 114.605 114.605 113.599 1.006 RESID 47 (G): CA 45.230 45.230 45.476 -0.246 RESID 48 (N): N 121.458 121.458 120.602 0.856 RESID 48 (N): CA 57.494 57.494 57.703 -0.209 RESID 48 (N): CB 31.011 31.011 37.365 -6.354 RESID 48 (N): H 8.500 8.500 8.435 0.065 RESID 49 (P): CA 64.978 64.978 64.657 0.321 RESID 49 (P): CB 30.885 30.885 30.619 0.267 RESID 50 (A): N 110.593 110.593 120.940 -10.347 RESID 50 (A): CA 53.171 53.171 53.802 -0.631 RESID 50 (A): CB 18.404 18.404 18.224 0.180 RESID 50 (A): H 7.787 7.787 7.553 0.234 RESID 51 (A): N 118.962 118.962 120.887 -1.925 RESID 51 (A): CA 51.037 51.037 51.949 -0.912 RESID 51 (A): CB 19.507 19.507 19.860 -0.353 RESID 51 (A): H 7.436 7.436 7.548 -0.112 RESID 52 (A): N 122.852 122.852 122.615 0.237 RESID 52 (A): CA 50.682 50.682 52.125 -1.443 RESID 52 (A): CB 20.654 20.654 19.295 1.359 RESID 52 (A): H 7.080 7.080 7.952 -0.872 RESID 53 (S): N 119.459 119.459 119.693 -0.234 RESID 53 (S): CA 57.437 57.437 58.003 -0.566 RESID 53 (S): CB 64.914 64.914 63.694 1.220 RESID 53 (S): H 8.916 8.916 8.460 0.456 RESID 54 (R): N 122.357 122.357 123.775 -1.418 RESID 54 (R): CA 59.334 59.334 59.347 -0.013 RESID 54 (R): CB 29.111 29.111 29.034 0.077 RESID 54 (R): H 8.791 8.791 8.566 0.225 RESID 55 (E): N 114.989 114.989 117.105 -2.116 RESID 55 (E): CA 61.348 61.348 58.967 2.381 RESID 55 (E): CB 28.756 28.756 29.078 -0.322 RESID 55 (E): H 8.214 8.214 8.405 -0.191 RESID 56 (Q): N 121.065 121.065 119.299 1.766 RESID 56 (Q): CA 58.504 58.504 58.559 -0.055 RESID 56 (Q): CB 29.704 29.704 28.706 0.998 RESID 56 (Q): H 7.975 7.975 7.507 0.468 RESID 57 (Q): N 120.192 120.192 119.849 0.343 RESID 57 (Q): CA 60.400 60.400 57.818 2.582 RESID 57 (Q): CB 30.178 30.178 28.389 1.789 RESID 57 (Q): H 8.492 8.492 8.344 0.148 RESID 58 (I): N 120.157 120.157 116.352 3.805 RESID 58 (I): CA 65.952 65.952 64.031 1.921 RESID 58 (I): CB 37.747 37.747 36.401 1.346 RESID 58 (I): H 8.347 8.347 8.165 0.182 RESID 59 (A): N 121.345 121.345 122.752 -1.407 RESID 59 (A): CA 55.304 55.304 55.277 0.027 RESID 59 (A): CB 17.970 17.970 17.733 0.237 RESID 59 (A): H 7.657 7.657 7.443 0.214 RESID 60 (V): N 117.152 117.152 118.846 -1.694 RESID 60 (V): CA 66.208 66.208 65.162 1.046 RESID 60 (V): CB 31.481 31.481 30.449 1.032 RESID 60 (V): H 7.144 7.144 7.471 -0.327 RESID 61 (A): N 123.936 123.936 121.952 1.984 RESID 61 (A): CA 56.371 56.371 55.401 0.970 RESID 61 (A): CB 16.482 16.482 18.271 -1.789 RESID 61 (A): H 8.225 8.225 8.672 -0.447 RESID 62 (N): N 114.116 114.116 116.841 -2.725 RESID 62 (N): CA 56.845 56.845 56.609 0.236 RESID 62 (N): CB 38.356 38.356 38.718 -0.362 RESID 62 (N): H 8.500 8.500 8.490 0.010 RESID 63 (R): N 122.173 122.173 120.254 1.919 RESID 63 (R): CA 59.926 59.926 58.802 1.124 RESID 63 (R): CB 30.889 30.889 30.718 0.171 RESID 63 (R): H 7.474 7.474 7.746 -0.272 RESID 64 (V): N 121.659 121.659 121.531 0.128 RESID 64 (V): CA 65.852 65.852 66.035 -0.183 RESID 64 (V): CB 31.718 31.718 31.547 0.171 RESID 64 (V): H 8.107 8.107 8.645 -0.538 RESID 65 (L): N 120.681 120.681 120.238 0.443 RESID 65 (L): CA 57.556 57.556 59.005 -1.449 RESID 65 (L): CB 43.333 43.333 40.529 2.804 RESID 65 (L): H 8.948 8.948 8.413 0.535 RESID 66 (A): N 118.509 118.509 121.291 -2.782 RESID 66 (A): CA 54.830 54.830 54.553 0.277 RESID 66 (A): CB 19.155 19.155 18.205 0.950 RESID 66 (A): H 7.390 7.390 7.789 -0.399 RESID 67 (E): N 114.309 114.309 118.992 -4.683 RESID 67 (E): CA 57.700 57.700 58.729 -1.029 RESID 67 (E): CB 32.531 32.531 30.068 2.463 RESID 67 (E): H 7.369 7.369 7.882 -0.513 RESID 68 (Q): N 116.281 116.281 116.260 0.021 RESID 68 (Q): CA 55.778 55.778 56.261 -0.484 RESID 68 (Q): CB 30.889 30.889 32.130 -1.242 RESID 68 (Q): H 8.914 8.914 8.073 0.841 RESID 69 (G): N 109.577 109.577 107.956 1.621 RESID 69 (G): CA 45.941 45.941 44.756 1.185 RESID 69 (G): H 8.134 8.134 8.071 0.063 RESID 70 (L): N 121.331 121.331 118.406 2.925 RESID 70 (L): CA 54.522 54.522 57.311 -2.789 RESID 70 (L): CB 41.954 41.954 42.310 -0.356 RESID 70 (L): H 8.519 8.519 8.509 0.010 RESID 71 (D): N 120.681 120.681 121.559 -0.878 RESID 71 (D): CA 57.082 57.082 56.970 0.112 RESID 71 (D): CB 40.844 40.844 40.128 0.716 RESID 71 (D): H 7.718 7.718 8.760 -1.042 RESID 72 (A): N 119.110 119.110 121.940 -2.830 RESID 72 (A): CA 53.289 53.289 53.372 -0.083 RESID 72 (A): CB 15.885 15.885 19.061 -3.176 RESID 72 (A): H 8.009 8.009 7.706 0.303 RESID 73 (W): N 117.503 117.503 120.005 -2.502 RESID 73 (W): CA 56.963 56.963 55.939 1.024 RESID 73 (W): CB 28.163 28.163 29.139 -0.976 RESID 73 (W): H 7.791 7.791 8.257 -0.466 RESID 74 (P): CA 65.586 65.586 62.629 2.957 RESID 74 (P): CB 32.234 32.234 32.053 0.181 RESID 75 (T): N 111.008 111.008 114.094 -3.086 RESID 75 (T): CA 63.482 63.482 63.349 0.133 RESID 75 (T): CB 68.815 68.815 68.935 -0.120 RESID 75 (T): H 8.197 8.197 8.269 -0.072 RESID 76 (C): N 119.131 119.131 118.577 0.554 RESID 76 (C): CA 54.853 54.853 58.596 -3.743 RESID 76 (C): CB 39.280 39.280 29.544 9.736 RESID 76 (C): H 8.144 8.144 7.804 0.340 RESID 77 (G): N 110.834 110.834 109.740 1.094 RESID 77 (G): CA 48.430 48.430 44.978 3.452 RESID 77 (G): H 8.774 8.774 7.925 0.849 RESID 78 (A): N 123.300 123.300 127.229 -3.929 RESID 78 (A): CA 53.882 53.882 53.691 0.191 RESID 78 (A): CB 18.563 18.563 17.140 1.423 RESID 78 (A): H 8.142 8.142 7.948 0.194 RESID 80 (S): N 111.423 111.423 110.512 0.911 RESID 80 (S): CA 59.723 59.723 58.367 1.356 RESID 80 (S): CB 63.648 63.648 65.475 -1.827 RESID 80 (S): H 7.742 7.742 7.840 -0.098 RESID 81 (G): N 111.317 111.317 111.828 -0.511 RESID 81 (G): CA 45.430 45.430 45.952 -0.522 RESID 81 (G): H 7.562 7.562 8.142 -0.580 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.407 0.323 ----- RESID 6 (S): -0.310 ----- ----- -1.582 -0.229 -0.102 RESID 7 (P): ----- ----- ----- -0.494 -1.027 ----- RESID 8 (N): -3.987 ----- ----- -1.311 -1.142 -0.066 RESID 9 (W): -0.067 ----- ----- -2.246 1.143 -0.658 RESID 10 (D): -0.731 ----- ----- 1.455 1.107 -0.439 RESID 11 (A): 2.422 ----- ----- 0.011 0.114 -0.682 RESID 12 (V): 2.511 ----- ----- 0.815 1.149 -0.924 RESID 13 (A): -0.191 ----- ----- -0.905 0.934 -0.005 RESID 14 (Q): 4.654 ----- ----- 1.374 -0.826 -0.050 RESID 15 (C): 1.267 ----- ----- 0.193 7.557 -0.670 RESID 16 (E): 0.038 ----- ----- 0.747 -0.549 0.393 RESID 17 (S): -3.060 ----- ----- -1.219 1.008 0.143 RESID 18 (G): 2.637 ----- ----- 1.627 ----- -0.135 RESID 19 (G): 0.560 ----- ----- 0.696 ----- -0.292 RESID 20 (N): -2.824 ----- ----- -2.563 -1.194 -1.596 RESID 21 (W): 2.277 ----- ----- 0.350 -1.760 0.002 RESID 22 (A): 1.808 ----- ----- -2.742 1.010 -0.382 RESID 23 (A): 0.210 ----- ----- 2.231 1.540 -1.009 RESID 24 (N): -0.642 ----- ----- -0.696 0.147 -0.035 RESID 25 (T): 4.289 ----- ----- 0.027 0.451 1.131 RESID 26 (G): -2.056 ----- ----- 0.664 ----- 0.047 RESID 27 (N): -0.986 ----- ----- 0.302 -0.919 -0.481 RESID 28 (G): 2.417 ----- ----- -0.550 ----- 0.778 RESID 29 (K): -1.749 ----- ----- -1.217 -0.601 -0.046 RESID 30 (Y): -3.605 ----- ----- 0.706 2.274 0.077 RESID 31 (G): 2.176 ----- ----- -0.954 ----- 1.313 RESID 32 (G): 1.537 ----- ----- 0.611 ----- 1.175 RESID 33 (L): -4.518 ----- ----- -1.403 -0.125 0.504 RESID 34 (Q): -2.177 ----- ----- -1.507 0.669 -0.728 RESID 35 (F): -4.093 ----- ----- 2.451 1.790 -0.301 RESID 36 (K): -5.601 ----- ----- -1.662 0.303 0.670 RESID 37 (P): ----- ----- ----- 0.966 0.393 ----- RESID 39 (T): 1.085 ----- ----- 0.136 1.149 -0.388 RESID 40 (W): -3.662 ----- ----- 0.336 0.627 -0.438 RESID 41 (A): -4.547 ----- ----- -0.858 1.012 -0.651 RESID 42 (A): -1.643 ----- ----- -1.166 -0.614 -0.188 RESID 43 (F): -2.547 ----- ----- 1.598 0.369 -0.428 RESID 44 (G): -3.586 ----- ----- 1.081 ----- -1.072 RESID 45 (G): 1.809 ----- ----- -1.108 ----- -0.065 RESID 46 (V): 2.155 ----- ----- -1.915 2.303 0.045 RESID 47 (G): 1.006 ----- ----- -0.246 ----- ----- RESID 48 (N): 0.856 ----- ----- -0.209 -6.354 0.065 RESID 49 (P): ----- ----- ----- 0.321 0.267 ----- RESID 50 (A): -10.347 ----- ----- -0.631 0.180 0.234 RESID 51 (A): -1.925 ----- ----- -0.912 -0.353 -0.112 RESID 52 (A): 0.237 ----- ----- -1.443 1.359 -0.872 RESID 53 (S): -0.234 ----- ----- -0.566 1.220 0.456 RESID 54 (R): -1.418 ----- ----- -0.013 0.077 0.225 RESID 55 (E): -2.116 ----- ----- 2.381 -0.322 -0.191 RESID 56 (Q): 1.766 ----- ----- -0.055 0.998 0.468 RESID 57 (Q): 0.343 ----- ----- 2.582 1.789 0.148 RESID 58 (I): 3.805 ----- ----- 1.921 1.346 0.182 RESID 59 (A): -1.407 ----- ----- 0.027 0.237 0.214 RESID 60 (V): -1.694 ----- ----- 1.046 1.032 -0.327 RESID 61 (A): 1.984 ----- ----- 0.970 -1.789 -0.447 RESID 62 (N): -2.725 ----- ----- 0.236 -0.362 0.010 RESID 63 (R): 1.919 ----- ----- 1.124 0.171 -0.272 RESID 64 (V): 0.128 ----- ----- -0.183 0.171 -0.538 RESID 65 (L): 0.443 ----- ----- -1.449 2.804 0.535 RESID 66 (A): -2.782 ----- ----- 0.277 0.950 -0.399 RESID 67 (E): -4.683 ----- ----- -1.029 2.463 -0.513 RESID 68 (Q): 0.021 ----- ----- -0.484 -1.242 0.841 RESID 69 (G): 1.621 ----- ----- 1.185 ----- 0.063 RESID 70 (L): 2.925 ----- ----- -2.789 -0.356 0.010 RESID 71 (D): -0.878 ----- ----- 0.112 0.716 -1.042 RESID 72 (A): -2.830 ----- ----- -0.083 -3.176 0.303 RESID 73 (W): -2.502 ----- ----- 1.024 -0.976 -0.466 RESID 74 (P): ----- ----- ----- 2.957 0.181 ----- RESID 75 (T): -3.086 ----- ----- 0.133 -0.120 -0.072 RESID 76 (C): 0.554 ----- ----- -3.743 9.736 0.340 RESID 77 (G): 1.094 ----- ----- 3.452 ----- 0.849 RESID 78 (A): -3.929 ----- ----- 0.191 1.423 0.194 RESID 80 (S): 0.911 ----- ----- 1.356 -1.827 -0.098 RESID 81 (G): -0.511 ----- ----- -0.522 ----- -0.580 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 71 Average Difference: 0.561 +/- 2.673 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.371 ppm Count: 76 Average Difference: 0.006 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 2.094 ppm Count: 63 Average Difference: -0.454 +/- 2.060 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 70 Average Difference: 0.093 +/- 0.547 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 109.566 0.639 RESID 4 (G): CA 44.519 44.519 44.735 -0.216 RESID 4 (G): H 8.067 8.067 8.382 -0.315 RESID 5 (P): CA 63.030 63.030 62.392 0.638 RESID 5 (P): CB 32.458 32.458 32.693 -0.235 RESID 6 (S): N 116.630 116.630 117.003 -0.373 RESID 6 (S): CA 56.015 56.015 57.642 -1.627 RESID 6 (S): CB 63.363 63.363 63.450 -0.087 RESID 6 (S): H 8.304 8.304 8.373 -0.069 RESID 7 (P): CA 62.430 62.430 62.957 -0.527 RESID 7 (P): CB 30.960 30.960 32.034 -1.074 RESID 8 (N): N 120.122 120.122 120.603 -0.481 RESID 8 (N): CA 50.800 50.800 52.158 -1.358 RESID 8 (N): CB 36.222 36.222 41.383 -5.161 RESID 8 (N): H 8.667 8.667 8.337 0.330 RESID 9 (W): N 123.684 123.684 122.723 0.961 RESID 9 (W): CA 59.215 59.215 61.316 -2.101 RESID 9 (W): CB 30.780 30.780 29.641 1.139 RESID 9 (W): H 7.691 7.691 8.989 -1.298 RESID 10 (D): N 118.132 118.132 119.068 -0.936 RESID 10 (D): CA 58.622 58.622 58.438 0.184 RESID 10 (D): CB 40.844 40.844 40.302 0.542 RESID 10 (D): H 8.320 8.320 8.629 -0.309 RESID 11 (A): N 124.299 124.299 122.388 1.911 RESID 11 (A): CA 54.593 54.593 54.746 -0.153 RESID 11 (A): CB 18.681 18.681 18.456 0.225 RESID 11 (A): H 7.395 7.395 7.730 -0.335 RESID 12 (V): N 120.997 120.997 119.173 1.824 RESID 12 (V): CA 66.682 66.682 65.712 0.970 RESID 12 (V): CB 31.481 31.481 30.154 1.327 RESID 12 (V): H 7.464 7.464 8.388 -0.924 RESID 13 (A): N 121.205 121.205 121.174 0.031 RESID 13 (A): CA 54.711 54.711 55.360 -0.649 RESID 13 (A): CB 18.918 18.918 17.971 0.947 RESID 13 (A): H 8.523 8.523 8.315 0.208 RESID 14 (Q): N 120.926 120.926 116.281 4.645 RESID 14 (Q): CA 58.978 58.978 57.148 1.830 RESID 14 (Q): CB 27.689 27.689 28.779 -1.090 RESID 14 (Q): H 8.046 8.046 8.118 -0.072 RESID 15 (C): N 118.916 118.916 117.396 1.520 RESID 15 (C): CA 59.334 59.334 59.359 -0.025 RESID 15 (C): CB 35.748 35.748 28.706 7.042 RESID 15 (C): H 7.108 7.108 7.639 -0.531 RESID 16 (E): N 120.227 120.227 118.718 1.509 RESID 16 (E): CA 58.978 58.978 57.538 1.440 RESID 16 (E): CB 30.051 30.051 30.897 -0.846 RESID 16 (E): H 8.776 8.776 8.485 0.291 RESID 17 (S): N 109.577 109.577 112.527 -2.950 RESID 17 (S): CA 57.771 57.771 57.837 -0.066 RESID 17 (S): CB 66.563 66.563 65.036 1.527 RESID 17 (S): H 8.467 8.467 8.157 0.310 RESID 18 (G): N 113.669 113.669 110.183 3.486 RESID 18 (G): CA 46.652 46.652 45.966 0.686 RESID 18 (G): H 7.598 7.598 7.855 -0.257 RESID 19 (G): N 106.884 106.884 108.021 -1.137 RESID 19 (G): CA 45.467 45.467 45.432 0.035 RESID 19 (G): H 7.476 7.476 8.110 -0.634 RESID 20 (N): N 116.428 116.428 120.167 -3.739 RESID 20 (N): CA 50.445 50.445 51.996 -1.551 RESID 20 (N): CB 38.510 38.510 40.035 -1.525 RESID 20 (N): H 6.580 6.580 8.191 -1.611 RESID 21 (W): N 124.313 124.313 124.564 -0.251 RESID 21 (W): CA 60.400 60.400 61.773 -1.373 RESID 21 (W): CB 27.689 27.689 29.236 -1.547 RESID 21 (W): H 8.262 8.262 8.956 -0.694 RESID 22 (A): N 120.192 120.192 120.705 -0.513 RESID 22 (A): CA 50.208 50.208 53.727 -3.519 RESID 22 (A): CB 19.037 19.037 17.810 1.227 RESID 22 (A): H 7.668 7.668 8.132 -0.464 RESID 23 (A): N 121.314 121.314 119.728 1.586 RESID 23 (A): CA 54.711 54.711 52.108 2.603 RESID 23 (A): CB 18.701 18.701 17.873 0.828 RESID 23 (A): H 6.929 6.929 7.939 -1.010 RESID 24 (N): N 119.494 119.494 120.689 -1.195 RESID 24 (N): CA 52.459 52.459 52.984 -0.526 RESID 24 (N): CB 37.170 37.170 37.475 -0.305 RESID 24 (N): H 8.678 8.678 8.865 -0.187 RESID 25 (T): N 113.697 113.697 109.711 3.986 RESID 25 (T): CA 61.941 61.941 61.885 0.057 RESID 25 (T): CB 69.171 69.171 69.308 -0.137 RESID 25 (T): H 9.174 9.174 8.074 1.100 RESID 26 (G): N 110.554 110.554 111.774 -1.220 RESID 26 (G): CA 45.822 45.822 45.246 0.576 RESID 26 (G): H 8.381 8.381 8.231 0.150 RESID 27 (N): N 118.272 118.272 118.912 -0.640 RESID 27 (N): CA 51.985 51.985 52.499 -0.514 RESID 27 (N): CB 37.436 37.436 38.504 -1.068 RESID 27 (N): H 7.718 7.718 8.340 -0.622 RESID 28 (G): N 108.669 108.669 107.172 1.497 RESID 28 (G): CA 45.348 45.348 45.835 -0.487 RESID 28 (G): H 8.287 8.287 8.367 -0.080 RESID 29 (K): N 116.881 116.881 119.047 -2.166 RESID 29 (K): CA 54.119 54.119 55.370 -1.251 RESID 29 (K): CB 35.184 35.184 35.476 -0.292 RESID 29 (K): H 7.256 7.256 7.619 -0.363 RESID 30 (Y): N 115.548 115.548 116.338 -0.790 RESID 30 (Y): CA 58.148 58.148 55.910 2.238 RESID 30 (Y): CB 44.163 44.163 40.316 3.846 RESID 30 (Y): H 8.421 8.421 7.919 0.502 RESID 31 (G): N 110.774 110.774 111.358 -0.584 RESID 31 (G): CA 44.767 44.767 46.167 -1.400 RESID 31 (G): H 9.969 9.969 8.847 1.122 RESID 32 (G): N 109.262 109.262 106.202 3.060 RESID 32 (G): CA 46.193 46.193 45.267 0.927 RESID 32 (G): H 9.008 9.008 8.286 0.722 RESID 33 (L): N 115.269 115.269 119.695 -4.426 RESID 33 (L): CA 52.815 52.815 54.099 -1.284 RESID 33 (L): CB 41.556 41.556 42.614 -1.058 RESID 33 (L): H 7.843 7.843 7.812 0.031 RESID 34 (Q): N 112.176 112.176 115.044 -2.868 RESID 34 (Q): CA 55.304 55.304 56.735 -1.431 RESID 34 (Q): CB 27.333 27.333 26.673 0.660 RESID 34 (Q): H 7.321 7.321 8.073 -0.752 RESID 35 (F): N 116.246 116.246 120.395 -4.149 RESID 35 (F): CA 59.334 59.334 56.766 2.568 RESID 35 (F): CB 41.793 41.793 39.461 2.332 RESID 35 (F): H 7.708 7.708 7.839 -0.131 RESID 36 (K): N 122.039 122.039 127.918 -5.879 RESID 36 (K): CA 54.711 54.711 56.704 -1.993 RESID 36 (K): CB 32.193 32.193 32.156 0.037 RESID 36 (K): H 9.110 9.110 8.363 0.747 RESID 37 (P): CA 66.626 66.626 65.465 1.161 RESID 37 (P): CB 32.234 32.234 31.910 0.324 RESID 39 (T): N 115.976 115.976 114.942 1.034 RESID 39 (T): CA 65.971 65.971 66.001 -0.030 RESID 39 (T): CB 69.550 69.550 68.551 0.999 RESID 39 (T): H 7.046 7.046 7.488 -0.442 RESID 40 (W): N 120.053 120.053 123.507 -3.454 RESID 40 (W): CA 60.163 60.163 59.652 0.511 RESID 40 (W): CB 30.317 30.317 29.435 0.882 RESID 40 (W): H 7.810 7.810 7.968 -0.158 RESID 41 (A): N 117.049 117.049 121.966 -4.917 RESID 41 (A): CA 54.119 54.119 55.048 -0.929 RESID 41 (A): CB 18.800 18.800 17.765 1.034 RESID 41 (A): H 8.117 8.117 8.281 -0.164 RESID 42 (A): N 120.416 120.416 121.848 -1.432 RESID 42 (A): CA 53.408 53.408 54.616 -1.208 RESID 42 (A): CB 18.020 18.020 18.811 -0.791 RESID 42 (A): H 7.678 7.678 7.950 -0.272 RESID 43 (F): N 113.805 113.805 116.373 -2.568 RESID 43 (F): CA 57.911 57.911 57.444 0.467 RESID 43 (F): CB 38.711 38.711 38.693 0.018 RESID 43 (F): H 7.044 7.044 7.586 -0.542 RESID 44 (G): N 104.034 104.034 107.136 -3.102 RESID 44 (G): CA 45.963 45.963 44.759 1.204 RESID 44 (G): H 7.099 7.099 8.104 -1.005 RESID 45 (G): N 110.240 110.240 107.887 2.353 RESID 45 (G): CA 44.622 44.622 45.629 -1.007 RESID 45 (G): H 8.015 8.015 8.083 -0.068 RESID 46 (V): N 122.532 122.532 120.681 1.851 RESID 46 (V): CA 60.910 60.910 62.367 -1.457 RESID 46 (V): CB 34.444 34.444 32.642 1.802 RESID 46 (V): H 7.854 7.854 7.872 -0.018 RESID 47 (G): N 114.605 114.605 115.559 -0.954 RESID 47 (G): CA 45.230 45.230 45.956 -0.726 RESID 48 (N): N 121.458 121.458 120.902 0.556 RESID 48 (N): CA 57.494 57.494 57.303 0.190 RESID 48 (N): CB 31.011 31.011 37.288 -6.277 RESID 48 (N): H 8.500 8.500 8.476 0.024 RESID 49 (P): CA 64.978 64.978 64.659 0.319 RESID 49 (P): CB 30.885 30.885 30.387 0.498 RESID 50 (A): N 110.593 110.593 121.076 -10.483 RESID 50 (A): CA 53.171 53.171 54.161 -0.990 RESID 50 (A): CB 18.404 18.404 18.314 0.090 RESID 50 (A): H 7.787 7.787 7.375 0.412 RESID 51 (A): N 118.962 118.962 120.389 -1.427 RESID 51 (A): CA 51.037 51.037 51.931 -0.894 RESID 51 (A): CB 19.507 19.507 20.261 -0.754 RESID 51 (A): H 7.436 7.436 7.646 -0.210 RESID 52 (A): N 122.852 122.852 123.165 -0.313 RESID 52 (A): CA 50.682 50.682 52.259 -1.577 RESID 52 (A): CB 20.654 20.654 19.130 1.524 RESID 52 (A): H 7.080 7.080 8.061 -0.981 RESID 53 (S): N 119.459 119.459 117.872 1.587 RESID 53 (S): CA 57.437 57.437 57.186 0.251 RESID 53 (S): CB 64.914 64.914 64.212 0.702 RESID 53 (S): H 8.916 8.916 8.473 0.443 RESID 54 (R): N 122.357 122.357 125.047 -2.690 RESID 54 (R): CA 59.334 59.334 59.601 -0.267 RESID 54 (R): CB 29.111 29.111 29.161 -0.050 RESID 54 (R): H 8.791 8.791 8.680 0.111 RESID 55 (E): N 114.989 114.989 118.151 -3.162 RESID 55 (E): CA 61.348 61.348 58.590 2.758 RESID 55 (E): CB 28.756 28.756 29.311 -0.555 RESID 55 (E): H 8.214 8.214 8.428 -0.214 RESID 56 (Q): N 121.065 121.065 119.459 1.606 RESID 56 (Q): CA 58.504 58.504 58.575 -0.071 RESID 56 (Q): CB 29.704 29.704 28.598 1.106 RESID 56 (Q): H 7.975 7.975 7.500 0.475 RESID 57 (Q): N 120.192 120.192 119.795 0.397 RESID 57 (Q): CA 60.400 60.400 58.508 1.892 RESID 57 (Q): CB 30.178 30.178 28.707 1.470 RESID 57 (Q): H 8.492 8.492 8.409 0.083 RESID 58 (I): N 120.157 120.157 116.375 3.782 RESID 58 (I): CA 65.952 65.952 64.259 1.693 RESID 58 (I): CB 37.747 37.747 36.371 1.376 RESID 58 (I): H 8.347 8.347 7.850 0.497 RESID 59 (A): N 121.345 121.345 122.436 -1.091 RESID 59 (A): CA 55.304 55.304 55.364 -0.060 RESID 59 (A): CB 17.970 17.970 17.923 0.047 RESID 59 (A): H 7.657 7.657 7.598 0.060 RESID 60 (V): N 117.152 117.152 118.711 -1.559 RESID 60 (V): CA 66.208 66.208 65.353 0.855 RESID 60 (V): CB 31.481 31.481 30.469 1.012 RESID 60 (V): H 7.144 7.144 7.664 -0.520 RESID 61 (A): N 123.936 123.936 122.299 1.637 RESID 61 (A): CA 56.371 56.371 55.462 0.909 RESID 61 (A): CB 16.482 16.482 18.287 -1.804 RESID 61 (A): H 8.225 8.225 8.586 -0.361 RESID 62 (N): N 114.116 114.116 116.733 -2.617 RESID 62 (N): CA 56.845 56.845 55.976 0.869 RESID 62 (N): CB 38.356 38.356 38.567 -0.211 RESID 62 (N): H 8.500 8.500 8.508 -0.008 RESID 63 (R): N 122.173 122.173 119.807 2.366 RESID 63 (R): CA 59.926 59.926 58.693 1.233 RESID 63 (R): CB 30.889 30.889 30.571 0.318 RESID 63 (R): H 7.474 7.474 7.605 -0.131 RESID 64 (V): N 121.659 121.659 121.381 0.278 RESID 64 (V): CA 65.852 65.852 65.758 0.094 RESID 64 (V): CB 31.718 31.718 31.343 0.375 RESID 64 (V): H 8.107 8.107 8.362 -0.255 RESID 65 (L): N 120.681 120.681 120.032 0.649 RESID 65 (L): CA 57.556 57.556 58.936 -1.380 RESID 65 (L): CB 43.333 43.333 40.885 2.448 RESID 65 (L): H 8.948 8.948 8.199 0.749 RESID 66 (A): N 118.509 118.509 121.467 -2.958 RESID 66 (A): CA 54.830 54.830 54.652 0.178 RESID 66 (A): CB 19.155 19.155 18.302 0.853 RESID 66 (A): H 7.390 7.390 7.852 -0.462 RESID 67 (E): N 114.309 114.309 119.285 -4.976 RESID 67 (E): CA 57.700 57.700 58.817 -1.117 RESID 67 (E): CB 32.531 32.531 30.111 2.420 RESID 67 (E): H 7.369 7.369 7.961 -0.592 RESID 68 (Q): N 116.281 116.281 116.784 -0.503 RESID 68 (Q): CA 55.778 55.778 55.590 0.188 RESID 68 (Q): CB 30.889 30.889 30.694 0.195 RESID 68 (Q): H 8.914 8.914 8.191 0.723 RESID 69 (G): N 109.577 109.577 106.926 2.651 RESID 69 (G): CA 45.941 45.941 44.587 1.354 RESID 69 (G): H 8.134 8.134 7.731 0.403 RESID 70 (L): N 121.331 121.331 116.548 4.783 RESID 70 (L): CA 54.522 54.522 55.889 -1.367 RESID 70 (L): CB 41.954 41.954 41.986 -0.032 RESID 70 (L): H 8.519 8.519 8.603 -0.084 RESID 71 (D): N 120.681 120.681 119.634 1.047 RESID 71 (D): CA 57.082 57.082 55.275 1.807 RESID 71 (D): CB 40.844 40.844 41.447 -0.603 RESID 71 (D): H 7.718 7.718 8.117 -0.399 RESID 72 (A): N 119.110 119.110 123.628 -4.518 RESID 72 (A): CA 53.289 53.289 53.345 -0.056 RESID 72 (A): CB 15.885 15.885 18.526 -2.641 RESID 72 (A): H 8.009 8.009 8.086 -0.077 RESID 73 (W): N 117.503 117.503 119.583 -2.080 RESID 73 (W): CA 56.963 56.963 55.510 1.453 RESID 73 (W): CB 28.163 28.163 28.529 -0.366 RESID 73 (W): H 7.791 7.791 8.391 -0.600 RESID 74 (P): CA 65.586 65.586 63.932 1.653 RESID 74 (P): CB 32.234 32.234 31.962 0.272 RESID 75 (T): N 111.008 111.008 108.306 2.702 RESID 75 (T): CA 63.482 63.482 63.340 0.142 RESID 75 (T): CB 68.815 68.815 68.612 0.203 RESID 75 (T): H 8.197 8.197 8.614 -0.417 RESID 76 (C): N 119.131 119.131 120.961 -1.830 RESID 76 (C): CA 54.853 54.853 59.098 -4.245 RESID 76 (C): CB 39.280 39.280 27.187 12.093 RESID 76 (C): H 8.144 8.144 7.979 0.165 RESID 77 (G): N 110.834 110.834 107.940 2.894 RESID 77 (G): CA 48.430 48.430 44.365 4.065 RESID 77 (G): H 8.774 8.774 8.018 0.756 RESID 78 (A): N 123.300 123.300 126.704 -3.404 RESID 78 (A): CA 53.882 53.882 53.996 -0.114 RESID 78 (A): CB 18.563 18.563 16.968 1.595 RESID 78 (A): H 8.142 8.142 7.830 0.312 RESID 80 (S): N 111.423 111.423 110.863 0.560 RESID 80 (S): CA 59.723 59.723 58.648 1.075 RESID 80 (S): CB 63.648 63.648 64.734 -1.086 RESID 80 (S): H 7.742 7.742 7.753 -0.011 RESID 81 (G): N 111.317 111.317 110.219 1.098 RESID 81 (G): CA 45.430 45.430 45.764 -0.334 RESID 81 (G): H 7.562 7.562 8.225 -0.663 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.638 -0.235 ----- RESID 6 (S): -0.373 ----- ----- -1.627 -0.087 -0.069 RESID 7 (P): ----- ----- ----- -0.527 -1.074 ----- RESID 8 (N): -0.481 ----- ----- -1.358 -5.161 0.330 RESID 9 (W): 0.961 ----- ----- -2.101 1.139 -1.298 RESID 10 (D): -0.936 ----- ----- 0.184 0.542 -0.309 RESID 11 (A): 1.911 ----- ----- -0.153 0.225 -0.335 RESID 12 (V): 1.824 ----- ----- 0.970 1.327 -0.924 RESID 13 (A): 0.031 ----- ----- -0.649 0.947 0.208 RESID 14 (Q): 4.645 ----- ----- 1.830 -1.090 -0.072 RESID 15 (C): 1.520 ----- ----- -0.025 7.042 -0.531 RESID 16 (E): 1.509 ----- ----- 1.440 -0.846 0.291 RESID 17 (S): -2.950 ----- ----- -0.066 1.527 0.310 RESID 18 (G): 3.486 ----- ----- 0.686 ----- -0.257 RESID 19 (G): -1.137 ----- ----- 0.035 ----- -0.634 RESID 20 (N): -3.739 ----- ----- -1.551 -1.525 -1.611 RESID 21 (W): -0.251 ----- ----- -1.373 -1.547 -0.694 RESID 22 (A): -0.513 ----- ----- -3.519 1.227 -0.464 RESID 23 (A): 1.586 ----- ----- 2.603 0.828 -1.010 RESID 24 (N): -1.195 ----- ----- -0.526 -0.305 -0.187 RESID 25 (T): 3.986 ----- ----- 0.057 -0.137 1.100 RESID 26 (G): -1.220 ----- ----- 0.576 ----- 0.150 RESID 27 (N): -0.640 ----- ----- -0.514 -1.068 -0.622 RESID 28 (G): 1.497 ----- ----- -0.487 ----- -0.080 RESID 29 (K): -2.166 ----- ----- -1.251 -0.292 -0.363 RESID 30 (Y): -0.790 ----- ----- 2.238 3.846 0.502 RESID 31 (G): -0.584 ----- ----- -1.400 ----- 1.122 RESID 32 (G): 3.060 ----- ----- 0.927 ----- 0.722 RESID 33 (L): -4.426 ----- ----- -1.284 -1.058 0.031 RESID 34 (Q): -2.868 ----- ----- -1.431 0.660 -0.752 RESID 35 (F): -4.149 ----- ----- 2.568 2.332 -0.131 RESID 36 (K): -5.879 ----- ----- -1.993 0.037 0.747 RESID 37 (P): ----- ----- ----- 1.161 0.324 ----- RESID 39 (T): 1.034 ----- ----- -0.030 0.999 -0.442 RESID 40 (W): -3.454 ----- ----- 0.511 0.882 -0.158 RESID 41 (A): -4.917 ----- ----- -0.929 1.034 -0.164 RESID 42 (A): -1.432 ----- ----- -1.208 -0.791 -0.272 RESID 43 (F): -2.568 ----- ----- 0.467 0.018 -0.542 RESID 44 (G): -3.102 ----- ----- 1.204 ----- -1.005 RESID 45 (G): 2.353 ----- ----- -1.007 ----- -0.068 RESID 46 (V): 1.851 ----- ----- -1.457 1.802 -0.018 RESID 47 (G): -0.954 ----- ----- -0.726 ----- ----- RESID 48 (N): 0.556 ----- ----- 0.190 -6.277 0.024 RESID 49 (P): ----- ----- ----- 0.319 0.498 ----- RESID 50 (A): -10.483 ----- ----- -0.990 0.090 0.412 RESID 51 (A): -1.427 ----- ----- -0.894 -0.754 -0.210 RESID 52 (A): -0.313 ----- ----- -1.577 1.524 -0.981 RESID 53 (S): 1.587 ----- ----- 0.251 0.702 0.443 RESID 54 (R): -2.690 ----- ----- -0.267 -0.050 0.111 RESID 55 (E): -3.162 ----- ----- 2.758 -0.555 -0.214 RESID 56 (Q): 1.606 ----- ----- -0.071 1.106 0.475 RESID 57 (Q): 0.397 ----- ----- 1.892 1.470 0.083 RESID 58 (I): 3.782 ----- ----- 1.693 1.376 0.497 RESID 59 (A): -1.091 ----- ----- -0.060 0.047 0.060 RESID 60 (V): -1.559 ----- ----- 0.855 1.012 -0.520 RESID 61 (A): 1.637 ----- ----- 0.909 -1.804 -0.361 RESID 62 (N): -2.617 ----- ----- 0.869 -0.211 -0.008 RESID 63 (R): 2.366 ----- ----- 1.233 0.318 -0.131 RESID 64 (V): 0.278 ----- ----- 0.094 0.375 -0.255 RESID 65 (L): 0.649 ----- ----- -1.380 2.448 0.749 RESID 66 (A): -2.958 ----- ----- 0.178 0.853 -0.462 RESID 67 (E): -4.976 ----- ----- -1.117 2.420 -0.592 RESID 68 (Q): -0.503 ----- ----- 0.188 0.195 0.723 RESID 69 (G): 2.651 ----- ----- 1.354 ----- 0.403 RESID 70 (L): 4.783 ----- ----- -1.367 -0.032 -0.084 RESID 71 (D): 1.047 ----- ----- 1.807 -0.603 -0.399 RESID 72 (A): -4.518 ----- ----- -0.056 -2.641 -0.077 RESID 73 (W): -2.080 ----- ----- 1.453 -0.366 -0.600 RESID 74 (P): ----- ----- ----- 1.653 0.272 ----- RESID 75 (T): 2.702 ----- ----- 0.142 0.203 -0.417 RESID 76 (C): -1.830 ----- ----- -4.245 12.093 0.165 RESID 77 (G): 2.894 ----- ----- 4.065 ----- 0.756 RESID 78 (A): -3.404 ----- ----- -0.114 1.595 0.312 RESID 80 (S): 0.560 ----- ----- 1.075 -1.086 -0.011 RESID 81 (G): 1.098 ----- ----- -0.334 ----- -0.663 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 71 Average Difference: 0.477 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 76 Average Difference: -0.016 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 2.344 ppm Count: 63 Average Difference: -0.409 +/- 2.327 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 70 Average Difference: 0.123 +/- 0.536 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 115.068 -4.863 RESID 4 (G): CA 44.519 44.519 44.544 -0.025 RESID 4 (G): H 8.067 8.067 8.757 -0.690 RESID 5 (P): CA 63.030 63.030 62.655 0.375 RESID 5 (P): CB 32.458 32.458 33.936 -1.478 RESID 6 (S): N 116.630 116.630 115.910 0.720 RESID 6 (S): CA 56.015 56.015 56.141 -0.126 RESID 6 (S): CB 63.363 63.363 63.518 -0.155 RESID 6 (S): H 8.304 8.304 8.272 0.032 RESID 7 (P): CA 62.430 62.430 62.701 -0.271 RESID 7 (P): CB 30.960 30.960 31.947 -0.987 RESID 8 (N): N 120.122 120.122 122.207 -2.085 RESID 8 (N): CA 50.800 50.800 52.655 -1.855 RESID 8 (N): CB 36.222 36.222 40.956 -4.734 RESID 8 (N): H 8.667 8.667 8.371 0.296 RESID 9 (W): N 123.684 123.684 125.482 -1.798 RESID 9 (W): CA 59.215 59.215 61.759 -2.544 RESID 9 (W): CB 30.780 30.780 29.809 0.971 RESID 9 (W): H 7.691 7.691 8.962 -1.271 RESID 10 (D): N 118.132 118.132 118.961 -0.829 RESID 10 (D): CA 58.622 58.622 57.931 0.691 RESID 10 (D): CB 40.844 40.844 40.605 0.239 RESID 10 (D): H 8.320 8.320 8.487 -0.167 RESID 11 (A): N 124.299 124.299 121.521 2.778 RESID 11 (A): CA 54.593 54.593 54.709 -0.116 RESID 11 (A): CB 18.681 18.681 18.302 0.379 RESID 11 (A): H 7.395 7.395 8.149 -0.754 RESID 12 (V): N 120.997 120.997 118.233 2.764 RESID 12 (V): CA 66.682 66.682 65.953 0.729 RESID 12 (V): CB 31.481 31.481 30.282 1.198 RESID 12 (V): H 7.464 7.464 7.998 -0.534 RESID 13 (A): N 121.205 121.205 121.700 -0.495 RESID 13 (A): CA 54.711 54.711 55.250 -0.539 RESID 13 (A): CB 18.918 18.918 17.853 1.065 RESID 13 (A): H 8.523 8.523 8.113 0.410 RESID 14 (Q): N 120.926 120.926 116.363 4.563 RESID 14 (Q): CA 58.978 58.978 57.265 1.713 RESID 14 (Q): CB 27.689 27.689 28.692 -1.003 RESID 14 (Q): H 8.046 8.046 7.944 0.102 RESID 15 (C): N 118.916 118.916 118.051 0.865 RESID 15 (C): CA 59.334 59.334 59.589 -0.255 RESID 15 (C): CB 35.748 35.748 29.027 6.721 RESID 15 (C): H 7.108 7.108 7.816 -0.708 RESID 16 (E): N 120.227 120.227 121.357 -1.130 RESID 16 (E): CA 58.978 58.978 58.522 0.456 RESID 16 (E): CB 30.051 30.051 30.436 -0.385 RESID 16 (E): H 8.776 8.776 8.467 0.309 RESID 17 (S): N 109.577 109.577 111.985 -2.408 RESID 17 (S): CA 57.771 57.771 58.484 -0.713 RESID 17 (S): CB 66.563 66.563 65.507 1.056 RESID 17 (S): H 8.467 8.467 8.333 0.134 RESID 18 (G): N 113.669 113.669 110.368 3.301 RESID 18 (G): CA 46.652 46.652 44.878 1.774 RESID 18 (G): H 7.598 7.598 7.744 -0.146 RESID 19 (G): N 106.884 106.884 107.046 -0.162 RESID 19 (G): CA 45.467 45.467 44.863 0.604 RESID 19 (G): H 7.476 7.476 7.586 -0.110 RESID 20 (N): N 116.428 116.428 119.985 -3.557 RESID 20 (N): CA 50.445 50.445 53.018 -2.573 RESID 20 (N): CB 38.510 38.510 40.432 -1.922 RESID 20 (N): H 6.580 6.580 7.884 -1.304 RESID 21 (W): N 124.313 124.313 125.786 -1.473 RESID 21 (W): CA 60.400 60.400 60.000 0.400 RESID 21 (W): CB 27.689 27.689 29.802 -2.113 RESID 21 (W): H 8.262 8.262 8.925 -0.663 RESID 22 (A): N 120.192 120.192 119.563 0.629 RESID 22 (A): CA 50.208 50.208 53.080 -2.872 RESID 22 (A): CB 19.037 19.037 18.451 0.586 RESID 22 (A): H 7.668 7.668 8.080 -0.412 RESID 23 (A): N 121.314 121.314 121.452 -0.138 RESID 23 (A): CA 54.711 54.711 52.302 2.409 RESID 23 (A): CB 18.701 18.701 17.311 1.389 RESID 23 (A): H 6.929 6.929 7.932 -1.003 RESID 24 (N): N 119.494 119.494 122.368 -2.874 RESID 24 (N): CA 52.459 52.459 53.145 -0.686 RESID 24 (N): CB 37.170 37.170 37.896 -0.726 RESID 24 (N): H 8.678 8.678 9.012 -0.334 RESID 25 (T): N 113.697 113.697 110.644 3.053 RESID 25 (T): CA 61.941 61.941 62.062 -0.121 RESID 25 (T): CB 69.171 69.171 69.547 -0.376 RESID 25 (T): H 9.174 9.174 8.444 0.730 RESID 26 (G): N 110.554 110.554 112.783 -2.229 RESID 26 (G): CA 45.822 45.822 45.191 0.631 RESID 26 (G): H 8.381 8.381 8.439 -0.058 RESID 27 (N): N 118.272 118.272 119.690 -1.418 RESID 27 (N): CA 51.985 51.985 51.784 0.201 RESID 27 (N): CB 37.436 37.436 37.979 -0.543 RESID 27 (N): H 7.718 7.718 7.829 -0.111 RESID 28 (G): N 108.669 108.669 105.973 2.696 RESID 28 (G): CA 45.348 45.348 46.111 -0.763 RESID 28 (G): H 8.287 8.287 7.708 0.579 RESID 29 (K): N 116.881 116.881 119.735 -2.854 RESID 29 (K): CA 54.119 54.119 54.677 -0.558 RESID 29 (K): CB 35.184 35.184 35.115 0.069 RESID 29 (K): H 7.256 7.256 7.416 -0.160 RESID 30 (Y): N 115.548 115.548 118.126 -2.578 RESID 30 (Y): CA 58.148 58.148 54.883 3.265 RESID 30 (Y): CB 44.163 44.163 38.506 5.657 RESID 30 (Y): H 8.421 8.421 7.442 0.979 RESID 31 (G): N 110.774 110.774 110.384 0.390 RESID 31 (G): CA 44.767 44.767 45.348 -0.581 RESID 31 (G): H 9.969 9.969 8.271 1.698 RESID 32 (G): N 109.262 109.262 111.692 -2.430 RESID 32 (G): CA 46.193 46.193 45.305 0.888 RESID 32 (G): H 9.008 9.008 7.929 1.079 RESID 33 (L): N 115.269 115.269 121.883 -6.614 RESID 33 (L): CA 52.815 52.815 54.622 -1.807 RESID 33 (L): CB 41.556 41.556 43.860 -2.304 RESID 33 (L): H 7.843 7.843 7.403 0.440 RESID 34 (Q): N 112.176 112.176 116.742 -4.566 RESID 34 (Q): CA 55.304 55.304 56.709 -1.405 RESID 34 (Q): CB 27.333 27.333 27.865 -0.532 RESID 34 (Q): H 7.321 7.321 7.918 -0.597 RESID 35 (F): N 116.246 116.246 119.848 -3.602 RESID 35 (F): CA 59.334 59.334 55.062 4.272 RESID 35 (F): CB 41.793 41.793 40.161 1.631 RESID 35 (F): H 7.708 7.708 7.263 0.445 RESID 36 (K): N 122.039 122.039 126.999 -4.960 RESID 36 (K): CA 54.711 54.711 56.669 -1.958 RESID 36 (K): CB 32.193 32.193 31.874 0.319 RESID 36 (K): H 9.110 9.110 8.910 0.200 RESID 37 (P): CA 66.626 66.626 65.568 1.058 RESID 37 (P): CB 32.234 32.234 31.687 0.547 RESID 39 (T): N 115.976 115.976 114.985 0.991 RESID 39 (T): CA 65.971 65.971 66.136 -0.165 RESID 39 (T): CB 69.550 69.550 68.149 1.401 RESID 39 (T): H 7.046 7.046 7.525 -0.479 RESID 40 (W): N 120.053 120.053 123.276 -3.223 RESID 40 (W): CA 60.163 60.163 59.581 0.582 RESID 40 (W): CB 30.317 30.317 29.368 0.949 RESID 40 (W): H 7.810 7.810 7.838 -0.028 RESID 41 (A): N 117.049 117.049 122.059 -5.010 RESID 41 (A): CA 54.119 54.119 55.096 -0.978 RESID 41 (A): CB 18.800 18.800 17.758 1.042 RESID 41 (A): H 8.117 8.117 8.796 -0.679 RESID 42 (A): N 120.416 120.416 121.683 -1.267 RESID 42 (A): CA 53.408 53.408 54.575 -1.167 RESID 42 (A): CB 18.020 18.020 18.779 -0.759 RESID 42 (A): H 7.678 7.678 7.967 -0.289 RESID 43 (F): N 113.805 113.805 115.923 -2.118 RESID 43 (F): CA 57.911 57.911 57.580 0.331 RESID 43 (F): CB 38.711 38.711 38.452 0.259 RESID 43 (F): H 7.044 7.044 7.602 -0.558 RESID 44 (G): N 104.034 104.034 106.777 -2.743 RESID 44 (G): CA 45.963 45.963 44.950 1.013 RESID 44 (G): H 7.099 7.099 8.070 -0.971 RESID 45 (G): N 110.240 110.240 107.942 2.298 RESID 45 (G): CA 44.622 44.622 45.690 -1.067 RESID 45 (G): H 8.015 8.015 8.269 -0.254 RESID 46 (V): N 122.532 122.532 120.363 2.169 RESID 46 (V): CA 60.910 60.910 62.095 -1.185 RESID 46 (V): CB 34.444 34.444 32.740 1.704 RESID 46 (V): H 7.854 7.854 7.874 -0.020 RESID 47 (G): N 114.605 114.605 114.819 -0.214 RESID 47 (G): CA 45.230 45.230 45.850 -0.620 RESID 48 (N): N 121.458 121.458 120.901 0.557 RESID 48 (N): CA 57.494 57.494 58.333 -0.839 RESID 48 (N): CB 31.011 31.011 37.559 -6.548 RESID 48 (N): H 8.500 8.500 8.626 -0.126 RESID 49 (P): CA 64.978 64.978 64.695 0.283 RESID 49 (P): CB 30.885 30.885 30.387 0.498 RESID 50 (A): N 110.593 110.593 119.980 -9.387 RESID 50 (A): CA 53.171 53.171 53.668 -0.497 RESID 50 (A): CB 18.404 18.404 18.680 -0.277 RESID 50 (A): H 7.787 7.787 7.739 0.048 RESID 51 (A): N 118.962 118.962 120.623 -1.661 RESID 51 (A): CA 51.037 51.037 52.195 -1.158 RESID 51 (A): CB 19.507 19.507 19.623 -0.116 RESID 51 (A): H 7.436 7.436 8.059 -0.623 RESID 52 (A): N 122.852 122.852 123.210 -0.358 RESID 52 (A): CA 50.682 50.682 52.372 -1.690 RESID 52 (A): CB 20.654 20.654 18.859 1.795 RESID 52 (A): H 7.080 7.080 7.861 -0.781 RESID 53 (S): N 119.459 119.459 119.278 0.181 RESID 53 (S): CA 57.437 57.437 57.378 0.059 RESID 53 (S): CB 64.914 64.914 64.120 0.794 RESID 53 (S): H 8.916 8.916 8.520 0.396 RESID 54 (R): N 122.357 122.357 124.573 -2.216 RESID 54 (R): CA 59.334 59.334 59.898 -0.564 RESID 54 (R): CB 29.111 29.111 29.499 -0.388 RESID 54 (R): H 8.791 8.791 8.744 0.047 RESID 55 (E): N 114.989 114.989 118.423 -3.434 RESID 55 (E): CA 61.348 61.348 59.160 2.188 RESID 55 (E): CB 28.756 28.756 29.187 -0.431 RESID 55 (E): H 8.214 8.214 8.310 -0.096 RESID 56 (Q): N 121.065 121.065 119.436 1.629 RESID 56 (Q): CA 58.504 58.504 58.744 -0.240 RESID 56 (Q): CB 29.704 29.704 28.382 1.322 RESID 56 (Q): H 7.975 7.975 7.407 0.568 RESID 57 (Q): N 120.192 120.192 119.571 0.621 RESID 57 (Q): CA 60.400 60.400 58.321 2.079 RESID 57 (Q): CB 30.178 30.178 28.549 1.629 RESID 57 (Q): H 8.492 8.492 8.336 0.156 RESID 58 (I): N 120.157 120.157 117.120 3.037 RESID 58 (I): CA 65.952 65.952 64.177 1.775 RESID 58 (I): CB 37.747 37.747 36.428 1.319 RESID 58 (I): H 8.347 8.347 7.799 0.548 RESID 59 (A): N 121.345 121.345 122.656 -1.311 RESID 59 (A): CA 55.304 55.304 55.417 -0.113 RESID 59 (A): CB 17.970 17.970 17.745 0.225 RESID 59 (A): H 7.657 7.657 7.811 -0.154 RESID 60 (V): N 117.152 117.152 119.138 -1.986 RESID 60 (V): CA 66.208 66.208 65.202 1.006 RESID 60 (V): CB 31.481 31.481 30.404 1.077 RESID 60 (V): H 7.144 7.144 7.563 -0.419 RESID 61 (A): N 123.936 123.936 122.272 1.664 RESID 61 (A): CA 56.371 56.371 55.589 0.782 RESID 61 (A): CB 16.482 16.482 18.301 -1.819 RESID 61 (A): H 8.225 8.225 8.684 -0.459 RESID 62 (N): N 114.116 114.116 116.113 -1.997 RESID 62 (N): CA 56.845 56.845 56.288 0.557 RESID 62 (N): CB 38.356 38.356 38.809 -0.453 RESID 62 (N): H 8.500 8.500 8.460 0.040 RESID 63 (R): N 122.173 122.173 119.614 2.559 RESID 63 (R): CA 59.926 59.926 58.687 1.239 RESID 63 (R): CB 30.889 30.889 30.776 0.112 RESID 63 (R): H 7.474 7.474 7.576 -0.102 RESID 64 (V): N 121.659 121.659 121.694 -0.035 RESID 64 (V): CA 65.852 65.852 65.789 0.063 RESID 64 (V): CB 31.718 31.718 31.291 0.427 RESID 64 (V): H 8.107 8.107 8.361 -0.254 RESID 65 (L): N 120.681 120.681 119.829 0.852 RESID 65 (L): CA 57.556 57.556 59.124 -1.568 RESID 65 (L): CB 43.333 43.333 40.811 2.522 RESID 65 (L): H 8.948 8.948 8.345 0.603 RESID 66 (A): N 118.509 118.509 121.448 -2.939 RESID 66 (A): CA 54.830 54.830 54.727 0.103 RESID 66 (A): CB 19.155 19.155 18.271 0.884 RESID 66 (A): H 7.390 7.390 7.759 -0.369 RESID 67 (E): N 114.309 114.309 119.614 -5.305 RESID 67 (E): CA 57.700 57.700 58.703 -1.003 RESID 67 (E): CB 32.531 32.531 30.113 2.418 RESID 67 (E): H 7.369 7.369 7.852 -0.483 RESID 68 (Q): N 116.281 116.281 117.109 -0.828 RESID 68 (Q): CA 55.778 55.778 56.063 -0.285 RESID 68 (Q): CB 30.889 30.889 31.828 -0.939 RESID 68 (Q): H 8.914 8.914 8.056 0.858 RESID 69 (G): N 109.577 109.577 107.031 2.546 RESID 69 (G): CA 45.941 45.941 44.606 1.335 RESID 69 (G): H 8.134 8.134 7.849 0.285 RESID 70 (L): N 121.331 121.331 121.041 0.290 RESID 70 (L): CA 54.522 54.522 57.672 -3.151 RESID 70 (L): CB 41.954 41.954 42.081 -0.127 RESID 70 (L): H 8.519 8.519 8.808 -0.289 RESID 71 (D): N 120.681 120.681 118.467 2.214 RESID 71 (D): CA 57.082 57.082 56.377 0.705 RESID 71 (D): CB 40.844 40.844 39.987 0.857 RESID 71 (D): H 7.718 7.718 8.365 -0.647 RESID 72 (A): N 119.110 119.110 122.473 -3.363 RESID 72 (A): CA 53.289 53.289 53.442 -0.153 RESID 72 (A): CB 15.885 15.885 18.523 -2.638 RESID 72 (A): H 8.009 8.009 7.369 0.640 RESID 73 (W): N 117.503 117.503 117.959 -0.456 RESID 73 (W): CA 56.963 56.963 54.336 2.627 RESID 73 (W): CB 28.163 28.163 29.344 -1.181 RESID 73 (W): H 7.791 7.791 7.422 0.369 RESID 74 (P): CA 65.586 65.586 64.354 1.232 RESID 74 (P): CB 32.234 32.234 32.133 0.102 RESID 75 (T): N 111.008 111.008 112.821 -1.813 RESID 75 (T): CA 63.482 63.482 63.945 -0.463 RESID 75 (T): CB 68.815 68.815 68.972 -0.157 RESID 75 (T): H 8.197 8.197 8.734 -0.537 RESID 76 (C): N 119.131 119.131 116.699 2.432 RESID 76 (C): CA 54.853 54.853 57.855 -3.002 RESID 76 (C): CB 39.280 39.280 31.032 8.248 RESID 76 (C): H 8.144 8.144 7.831 0.313 RESID 77 (G): N 110.834 110.834 108.095 2.739 RESID 77 (G): CA 48.430 48.430 45.130 3.300 RESID 77 (G): H 8.774 8.774 8.028 0.746 RESID 78 (A): N 123.300 123.300 126.916 -3.616 RESID 78 (A): CA 53.882 53.882 53.688 0.194 RESID 78 (A): CB 18.563 18.563 17.027 1.536 RESID 78 (A): H 8.142 8.142 7.899 0.243 RESID 80 (S): N 111.423 111.423 110.583 0.840 RESID 80 (S): CA 59.723 59.723 58.580 1.143 RESID 80 (S): CB 63.648 63.648 64.654 -1.006 RESID 80 (S): H 7.742 7.742 7.811 -0.069 RESID 81 (G): N 111.317 111.317 110.400 0.917 RESID 81 (G): CA 45.430 45.430 45.599 -0.169 RESID 81 (G): H 7.562 7.562 7.978 -0.416 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.375 -1.478 ----- RESID 6 (S): 0.720 ----- ----- -0.126 -0.155 0.032 RESID 7 (P): ----- ----- ----- -0.271 -0.987 ----- RESID 8 (N): -2.085 ----- ----- -1.855 -4.734 0.296 RESID 9 (W): -1.798 ----- ----- -2.544 0.971 -1.271 RESID 10 (D): -0.829 ----- ----- 0.691 0.239 -0.167 RESID 11 (A): 2.778 ----- ----- -0.116 0.379 -0.754 RESID 12 (V): 2.764 ----- ----- 0.729 1.198 -0.534 RESID 13 (A): -0.495 ----- ----- -0.539 1.065 0.410 RESID 14 (Q): 4.563 ----- ----- 1.713 -1.003 0.102 RESID 15 (C): 0.865 ----- ----- -0.255 6.721 -0.708 RESID 16 (E): -1.130 ----- ----- 0.456 -0.385 0.309 RESID 17 (S): -2.408 ----- ----- -0.713 1.056 0.134 RESID 18 (G): 3.301 ----- ----- 1.774 ----- -0.146 RESID 19 (G): -0.162 ----- ----- 0.604 ----- -0.110 RESID 20 (N): -3.557 ----- ----- -2.573 -1.922 -1.304 RESID 21 (W): -1.473 ----- ----- 0.400 -2.113 -0.663 RESID 22 (A): 0.629 ----- ----- -2.872 0.586 -0.412 RESID 23 (A): -0.138 ----- ----- 2.409 1.389 -1.003 RESID 24 (N): -2.874 ----- ----- -0.686 -0.726 -0.334 RESID 25 (T): 3.053 ----- ----- -0.121 -0.376 0.730 RESID 26 (G): -2.229 ----- ----- 0.631 ----- -0.058 RESID 27 (N): -1.418 ----- ----- 0.201 -0.543 -0.111 RESID 28 (G): 2.696 ----- ----- -0.763 ----- 0.579 RESID 29 (K): -2.854 ----- ----- -0.558 0.069 -0.160 RESID 30 (Y): -2.578 ----- ----- 3.265 5.657 0.979 RESID 31 (G): 0.390 ----- ----- -0.581 ----- 1.698 RESID 32 (G): -2.430 ----- ----- 0.888 ----- 1.079 RESID 33 (L): -6.614 ----- ----- -1.807 -2.304 0.440 RESID 34 (Q): -4.566 ----- ----- -1.405 -0.532 -0.597 RESID 35 (F): -3.602 ----- ----- 4.272 1.631 0.445 RESID 36 (K): -4.960 ----- ----- -1.958 0.319 0.200 RESID 37 (P): ----- ----- ----- 1.058 0.547 ----- RESID 39 (T): 0.991 ----- ----- -0.165 1.401 -0.479 RESID 40 (W): -3.223 ----- ----- 0.582 0.949 -0.028 RESID 41 (A): -5.010 ----- ----- -0.978 1.042 -0.679 RESID 42 (A): -1.267 ----- ----- -1.167 -0.759 -0.289 RESID 43 (F): -2.118 ----- ----- 0.331 0.259 -0.558 RESID 44 (G): -2.743 ----- ----- 1.013 ----- -0.971 RESID 45 (G): 2.298 ----- ----- -1.067 ----- -0.254 RESID 46 (V): 2.169 ----- ----- -1.185 1.704 -0.020 RESID 47 (G): -0.214 ----- ----- -0.620 ----- ----- RESID 48 (N): 0.557 ----- ----- -0.839 -6.548 -0.126 RESID 49 (P): ----- ----- ----- 0.283 0.498 ----- RESID 50 (A): -9.387 ----- ----- -0.497 -0.277 0.048 RESID 51 (A): -1.661 ----- ----- -1.158 -0.116 -0.623 RESID 52 (A): -0.358 ----- ----- -1.690 1.795 -0.781 RESID 53 (S): 0.181 ----- ----- 0.059 0.794 0.396 RESID 54 (R): -2.216 ----- ----- -0.564 -0.388 0.047 RESID 55 (E): -3.434 ----- ----- 2.188 -0.431 -0.096 RESID 56 (Q): 1.629 ----- ----- -0.240 1.322 0.568 RESID 57 (Q): 0.621 ----- ----- 2.079 1.629 0.156 RESID 58 (I): 3.037 ----- ----- 1.775 1.319 0.548 RESID 59 (A): -1.311 ----- ----- -0.113 0.225 -0.154 RESID 60 (V): -1.986 ----- ----- 1.006 1.077 -0.419 RESID 61 (A): 1.664 ----- ----- 0.782 -1.819 -0.459 RESID 62 (N): -1.997 ----- ----- 0.557 -0.453 0.040 RESID 63 (R): 2.559 ----- ----- 1.239 0.112 -0.102 RESID 64 (V): -0.035 ----- ----- 0.063 0.427 -0.254 RESID 65 (L): 0.852 ----- ----- -1.568 2.522 0.603 RESID 66 (A): -2.939 ----- ----- 0.103 0.884 -0.369 RESID 67 (E): -5.305 ----- ----- -1.003 2.418 -0.483 RESID 68 (Q): -0.828 ----- ----- -0.285 -0.939 0.858 RESID 69 (G): 2.546 ----- ----- 1.335 ----- 0.285 RESID 70 (L): 0.290 ----- ----- -3.151 -0.127 -0.289 RESID 71 (D): 2.214 ----- ----- 0.705 0.857 -0.647 RESID 72 (A): -3.363 ----- ----- -0.153 -2.638 0.640 RESID 73 (W): -0.456 ----- ----- 2.627 -1.181 0.369 RESID 74 (P): ----- ----- ----- 1.232 0.102 ----- RESID 75 (T): -1.813 ----- ----- -0.463 -0.157 -0.537 RESID 76 (C): 2.432 ----- ----- -3.002 8.248 0.313 RESID 77 (G): 2.739 ----- ----- 3.300 ----- 0.746 RESID 78 (A): -3.616 ----- ----- 0.194 1.536 0.243 RESID 80 (S): 0.840 ----- ----- 1.143 -1.006 -0.069 RESID 81 (G): 0.917 ----- ----- -0.169 ----- -0.416 DATA CS_STAT_INFO N RMS: 2.782 ppm Count: 71 Average Difference: 0.818 +/- 2.678 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.430 ppm Count: 76 Average Difference: -0.029 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 2.142 ppm Count: 63 Average Difference: -0.299 +/- 2.138 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 70 Average Difference: 0.069 +/- 0.563 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (G): N 110.205 110.205 109.192 1.013 RESID 4 (G): CA 44.519 44.519 44.659 -0.140 RESID 4 (G): H 8.067 8.067 8.603 -0.536 RESID 5 (P): CA 63.030 63.030 62.696 0.334 RESID 5 (P): CB 32.458 32.458 31.967 0.491 RESID 6 (S): N 116.630 116.630 118.441 -1.811 RESID 6 (S): CA 56.015 56.015 57.495 -1.480 RESID 6 (S): CB 63.363 63.363 63.574 -0.211 RESID 6 (S): H 8.304 8.304 8.422 -0.118 RESID 7 (P): CA 62.430 62.430 63.067 -0.637 RESID 7 (P): CB 30.960 30.960 32.028 -1.068 RESID 8 (N): N 120.122 120.122 120.631 -0.509 RESID 8 (N): CA 50.800 50.800 52.493 -1.693 RESID 8 (N): CB 36.222 36.222 40.903 -4.681 RESID 8 (N): H 8.667 8.667 8.336 0.331 RESID 9 (W): N 123.684 123.684 125.353 -1.669 RESID 9 (W): CA 59.215 59.215 61.425 -2.210 RESID 9 (W): CB 30.780 30.780 29.595 1.185 RESID 9 (W): H 7.691 7.691 9.203 -1.512 RESID 10 (D): N 118.132 118.132 119.627 -1.495 RESID 10 (D): CA 58.622 58.622 58.823 -0.201 RESID 10 (D): CB 40.844 40.844 40.088 0.756 RESID 10 (D): H 8.320 8.320 8.729 -0.409 RESID 11 (A): N 124.299 124.299 121.715 2.584 RESID 11 (A): CA 54.593 54.593 54.648 -0.055 RESID 11 (A): CB 18.681 18.681 18.410 0.271 RESID 11 (A): H 7.395 7.395 7.753 -0.358 RESID 12 (V): N 120.997 120.997 118.742 2.255 RESID 12 (V): CA 66.682 66.682 66.159 0.523 RESID 12 (V): CB 31.481 31.481 30.241 1.240 RESID 12 (V): H 7.464 7.464 8.120 -0.656 RESID 13 (A): N 121.205 121.205 121.162 0.043 RESID 13 (A): CA 54.711 54.711 55.316 -0.605 RESID 13 (A): CB 18.918 18.918 17.747 1.171 RESID 13 (A): H 8.523 8.523 8.457 0.066 RESID 14 (Q): N 120.926 120.926 115.923 5.003 RESID 14 (Q): CA 58.978 58.978 57.961 1.017 RESID 14 (Q): CB 27.689 27.689 28.754 -1.065 RESID 14 (Q): H 8.046 8.046 8.007 0.039 RESID 15 (C): N 118.916 118.916 117.233 1.683 RESID 15 (C): CA 59.334 59.334 59.468 -0.134 RESID 15 (C): CB 35.748 35.748 28.150 7.598 RESID 15 (C): H 7.108 7.108 7.785 -0.677 RESID 16 (E): N 120.227 120.227 120.097 0.130 RESID 16 (E): CA 58.978 58.978 58.385 0.593 RESID 16 (E): CB 30.051 30.051 30.554 -0.503 RESID 16 (E): H 8.776 8.776 8.170 0.606 RESID 17 (S): N 109.577 109.577 112.045 -2.468 RESID 17 (S): CA 57.771 57.771 58.420 -0.649 RESID 17 (S): CB 66.563 66.563 65.265 1.298 RESID 17 (S): H 8.467 8.467 8.449 0.018 RESID 18 (G): N 113.669 113.669 110.108 3.561 RESID 18 (G): CA 46.652 46.652 45.481 1.171 RESID 18 (G): H 7.598 7.598 7.892 -0.294 RESID 19 (G): N 106.884 106.884 107.582 -0.698 RESID 19 (G): CA 45.467 45.467 45.595 -0.128 RESID 19 (G): H 7.476 7.476 7.834 -0.358 RESID 20 (N): N 116.428 116.428 122.742 -6.314 RESID 20 (N): CA 50.445 50.445 54.005 -3.561 RESID 20 (N): CB 38.510 38.510 37.659 0.851 RESID 20 (N): H 6.580 6.580 8.096 -1.516 RESID 21 (W): N 124.313 124.313 126.691 -2.378 RESID 21 (W): CA 60.400 60.400 60.263 0.137 RESID 21 (W): CB 27.689 27.689 29.446 -1.757 RESID 21 (W): H 8.262 8.262 8.252 0.010 RESID 22 (A): N 120.192 120.192 118.403 1.789 RESID 22 (A): CA 50.208 50.208 51.907 -1.699 RESID 22 (A): CB 19.037 19.037 18.863 0.174 RESID 22 (A): H 7.668 7.668 8.044 -0.376 RESID 23 (A): N 121.314 121.314 122.642 -1.328 RESID 23 (A): CA 54.711 54.711 52.345 2.366 RESID 23 (A): CB 18.701 18.701 16.834 1.867 RESID 23 (A): H 6.929 6.929 8.054 -1.125 RESID 24 (N): N 119.494 119.494 119.993 -0.499 RESID 24 (N): CA 52.459 52.459 53.640 -1.181 RESID 24 (N): CB 37.170 37.170 38.839 -1.669 RESID 24 (N): H 8.678 8.678 8.713 -0.035 RESID 25 (T): N 113.697 113.697 114.809 -1.112 RESID 25 (T): CA 61.941 61.941 64.055 -2.114 RESID 25 (T): CB 69.171 69.171 68.854 0.317 RESID 25 (T): H 9.174 9.174 8.543 0.631 RESID 26 (G): N 110.554 110.554 108.761 1.793 RESID 26 (G): CA 45.822 45.822 45.369 0.453 RESID 26 (G): H 8.381 8.381 8.533 -0.152 RESID 27 (N): N 118.272 118.272 119.000 -0.728 RESID 27 (N): CA 51.985 51.985 52.762 -0.777 RESID 27 (N): CB 37.436 37.436 39.042 -1.606 RESID 27 (N): H 7.718 7.718 8.026 -0.308 RESID 28 (G): N 108.669 108.669 107.114 1.555 RESID 28 (G): CA 45.348 45.348 46.155 -0.807 RESID 28 (G): H 8.287 8.287 7.907 0.380 RESID 29 (K): N 116.881 116.881 118.973 -2.092 RESID 29 (K): CA 54.119 54.119 54.612 -0.493 RESID 29 (K): CB 35.184 35.184 35.234 -0.050 RESID 29 (K): H 7.256 7.256 7.472 -0.216 RESID 30 (Y): N 115.548 115.548 117.625 -2.077 RESID 30 (Y): CA 58.148 58.148 54.751 3.397 RESID 30 (Y): CB 44.163 44.163 38.980 5.183 RESID 30 (Y): H 8.421 8.421 7.533 0.888 RESID 31 (G): N 110.774 110.774 110.176 0.598 RESID 31 (G): CA 44.767 44.767 45.104 -0.337 RESID 31 (G): H 9.969 9.969 8.073 1.896 RESID 32 (G): N 109.262 109.262 111.585 -2.323 RESID 32 (G): CA 46.193 46.193 45.736 0.457 RESID 32 (G): H 9.008 9.008 8.131 0.877 RESID 33 (L): N 115.269 115.269 122.055 -6.786 RESID 33 (L): CA 52.815 52.815 54.948 -2.133 RESID 33 (L): CB 41.556 41.556 43.873 -2.317 RESID 33 (L): H 7.843 7.843 7.591 0.252 RESID 34 (Q): N 112.176 112.176 116.731 -4.555 RESID 34 (Q): CA 55.304 55.304 56.720 -1.416 RESID 34 (Q): CB 27.333 27.333 27.759 -0.426 RESID 34 (Q): H 7.321 7.321 8.069 -0.748 RESID 35 (F): N 116.246 116.246 119.962 -3.716 RESID 35 (F): CA 59.334 59.334 55.314 4.020 RESID 35 (F): CB 41.793 41.793 40.301 1.492 RESID 35 (F): H 7.708 7.708 7.156 0.552 RESID 36 (K): N 122.039 122.039 126.746 -4.707 RESID 36 (K): CA 54.711 54.711 56.667 -1.956 RESID 36 (K): CB 32.193 32.193 32.019 0.174 RESID 36 (K): H 9.110 9.110 8.905 0.205 RESID 37 (P): CA 66.626 66.626 65.729 0.897 RESID 37 (P): CB 32.234 32.234 31.926 0.308 RESID 39 (T): N 115.976 115.976 115.132 0.844 RESID 39 (T): CA 65.971 65.971 66.183 -0.212 RESID 39 (T): CB 69.550 69.550 68.314 1.236 RESID 39 (T): H 7.046 7.046 7.714 -0.668 RESID 40 (W): N 120.053 120.053 123.415 -3.362 RESID 40 (W): CA 60.163 60.163 59.485 0.678 RESID 40 (W): CB 30.317 30.317 29.456 0.861 RESID 40 (W): H 7.810 7.810 7.910 -0.100 RESID 41 (A): N 117.049 117.049 122.057 -5.008 RESID 41 (A): CA 54.119 54.119 55.097 -0.978 RESID 41 (A): CB 18.800 18.800 17.760 1.040 RESID 41 (A): H 8.117 8.117 8.859 -0.742 RESID 42 (A): N 120.416 120.416 121.825 -1.409 RESID 42 (A): CA 53.408 53.408 54.519 -1.111 RESID 42 (A): CB 18.020 18.020 18.620 -0.600 RESID 42 (A): H 7.678 7.678 7.852 -0.174 RESID 43 (F): N 113.805 113.805 116.728 -2.923 RESID 43 (F): CA 57.911 57.911 57.459 0.452 RESID 43 (F): CB 38.711 38.711 38.599 0.112 RESID 43 (F): H 7.044 7.044 7.405 -0.361 RESID 44 (G): N 104.034 104.034 106.838 -2.804 RESID 44 (G): CA 45.963 45.963 44.988 0.975 RESID 44 (G): H 7.099 7.099 8.053 -0.954 RESID 45 (G): N 110.240 110.240 108.945 1.295 RESID 45 (G): CA 44.622 44.622 45.775 -1.153 RESID 45 (G): H 8.015 8.015 8.329 -0.314 RESID 46 (V): N 122.532 122.532 120.164 2.368 RESID 46 (V): CA 60.910 60.910 62.540 -1.630 RESID 46 (V): CB 34.444 34.444 32.144 2.300 RESID 46 (V): H 7.854 7.854 7.731 0.123 RESID 47 (G): N 114.605 114.605 113.655 0.950 RESID 47 (G): CA 45.230 45.230 45.721 -0.491 RESID 48 (N): N 121.458 121.458 120.793 0.665 RESID 48 (N): CA 57.494 57.494 58.182 -0.688 RESID 48 (N): CB 31.011 31.011 37.508 -6.497 RESID 48 (N): H 8.500 8.500 8.576 -0.076 RESID 49 (P): CA 64.978 64.978 64.407 0.571 RESID 49 (P): CB 30.885 30.885 30.324 0.561 RESID 50 (A): N 110.593 110.593 120.565 -9.972 RESID 50 (A): CA 53.171 53.171 53.744 -0.573 RESID 50 (A): CB 18.404 18.404 18.601 -0.197 RESID 50 (A): H 7.787 7.787 7.730 0.057 RESID 51 (A): N 118.962 118.962 120.185 -1.223 RESID 51 (A): CA 51.037 51.037 51.786 -0.749 RESID 51 (A): CB 19.507 19.507 20.540 -1.032 RESID 51 (A): H 7.436 7.436 7.539 -0.103 RESID 52 (A): N 122.852 122.852 123.248 -0.396 RESID 52 (A): CA 50.682 50.682 52.179 -1.497 RESID 52 (A): CB 20.654 20.654 18.979 1.675 RESID 52 (A): H 7.080 7.080 7.980 -0.900 RESID 53 (S): N 119.459 119.459 120.201 -0.742 RESID 53 (S): CA 57.437 57.437 57.265 0.172 RESID 53 (S): CB 64.914 64.914 64.123 0.791 RESID 53 (S): H 8.916 8.916 8.509 0.407 RESID 54 (R): N 122.357 122.357 125.186 -2.829 RESID 54 (R): CA 59.334 59.334 59.928 -0.594 RESID 54 (R): CB 29.111 29.111 29.371 -0.260 RESID 54 (R): H 8.791 8.791 8.732 0.059 RESID 55 (E): N 114.989 114.989 118.254 -3.265 RESID 55 (E): CA 61.348 61.348 58.729 2.619 RESID 55 (E): CB 28.756 28.756 29.263 -0.507 RESID 55 (E): H 8.214 8.214 8.487 -0.273 RESID 56 (Q): N 121.065 121.065 119.462 1.603 RESID 56 (Q): CA 58.504 58.504 58.554 -0.050 RESID 56 (Q): CB 29.704 29.704 28.612 1.092 RESID 56 (Q): H 7.975 7.975 7.607 0.368 RESID 57 (Q): N 120.192 120.192 119.849 0.343 RESID 57 (Q): CA 60.400 60.400 58.545 1.855 RESID 57 (Q): CB 30.178 30.178 28.615 1.563 RESID 57 (Q): H 8.492 8.492 8.399 0.093 RESID 58 (I): N 120.157 120.157 116.185 3.972 RESID 58 (I): CA 65.952 65.952 64.100 1.852 RESID 58 (I): CB 37.747 37.747 36.539 1.208 RESID 58 (I): H 8.347 8.347 7.752 0.595 RESID 59 (A): N 121.345 121.345 122.510 -1.165 RESID 59 (A): CA 55.304 55.304 55.337 -0.033 RESID 59 (A): CB 17.970 17.970 17.918 0.052 RESID 59 (A): H 7.657 7.657 7.615 0.042 RESID 60 (V): N 117.152 117.152 118.794 -1.642 RESID 60 (V): CA 66.208 66.208 65.258 0.950 RESID 60 (V): CB 31.481 31.481 30.261 1.220 RESID 60 (V): H 7.144 7.144 7.644 -0.500 RESID 61 (A): N 123.936 123.936 122.090 1.846 RESID 61 (A): CA 56.371 56.371 55.446 0.925 RESID 61 (A): CB 16.482 16.482 18.095 -1.613 RESID 61 (A): H 8.225 8.225 8.544 -0.319 RESID 62 (N): N 114.116 114.116 117.015 -2.899 RESID 62 (N): CA 56.845 56.845 56.277 0.568 RESID 62 (N): CB 38.356 38.356 38.408 -0.052 RESID 62 (N): H 8.500 8.500 8.242 0.258 RESID 63 (R): N 122.173 122.173 119.945 2.228 RESID 63 (R): CA 59.926 59.926 59.022 0.904 RESID 63 (R): CB 30.889 30.889 30.536 0.353 RESID 63 (R): H 7.474 7.474 7.711 -0.237 RESID 64 (V): N 121.659 121.659 121.117 0.542 RESID 64 (V): CA 65.852 65.852 65.654 0.198 RESID 64 (V): CB 31.718 31.718 31.328 0.390 RESID 64 (V): H 8.107 8.107 8.471 -0.364 RESID 65 (L): N 120.681 120.681 120.383 0.298 RESID 65 (L): CA 57.556 57.556 58.967 -1.411 RESID 65 (L): CB 43.333 43.333 40.899 2.434 RESID 65 (L): H 8.948 8.948 8.133 0.815 RESID 66 (A): N 118.509 118.509 121.423 -2.914 RESID 66 (A): CA 54.830 54.830 54.466 0.364 RESID 66 (A): CB 19.155 19.155 18.216 0.939 RESID 66 (A): H 7.390 7.390 7.872 -0.482 RESID 67 (E): N 114.309 114.309 117.934 -3.625 RESID 67 (E): CA 57.700 57.700 58.669 -0.969 RESID 67 (E): CB 32.531 32.531 29.930 2.601 RESID 67 (E): H 7.369 7.369 7.908 -0.539 RESID 68 (Q): N 116.281 116.281 116.866 -0.585 RESID 68 (Q): CA 55.778 55.778 55.092 0.686 RESID 68 (Q): CB 30.889 30.889 31.043 -0.154 RESID 68 (Q): H 8.914 8.914 7.738 1.176 RESID 69 (G): N 109.577 109.577 107.507 2.070 RESID 69 (G): CA 45.941 45.941 44.467 1.474 RESID 69 (G): H 8.134 8.134 8.204 -0.070 RESID 70 (L): N 121.331 121.331 119.296 2.035 RESID 70 (L): CA 54.522 54.522 57.534 -3.012 RESID 70 (L): CB 41.954 41.954 41.735 0.219 RESID 70 (L): H 8.519 8.519 8.517 0.002 RESID 71 (D): N 120.681 120.681 118.863 1.818 RESID 71 (D): CA 57.082 57.082 54.843 2.239 RESID 71 (D): CB 40.844 40.844 39.483 1.361 RESID 71 (D): H 7.718 7.718 8.008 -0.290 RESID 72 (A): N 119.110 119.110 122.784 -3.674 RESID 72 (A): CA 53.289 53.289 53.572 -0.283 RESID 72 (A): CB 15.885 15.885 18.752 -2.867 RESID 72 (A): H 8.009 8.009 7.911 0.098 RESID 73 (W): N 117.503 117.503 118.451 -0.948 RESID 73 (W): CA 56.963 56.963 54.453 2.510 RESID 73 (W): CB 28.163 28.163 29.159 -0.996 RESID 73 (W): H 7.791 7.791 7.471 0.320 RESID 74 (P): CA 65.586 65.586 64.998 0.588 RESID 74 (P): CB 32.234 32.234 31.409 0.825 RESID 75 (T): N 111.008 111.008 108.822 2.186 RESID 75 (T): CA 63.482 63.482 63.443 0.039 RESID 75 (T): CB 68.815 68.815 68.691 0.124 RESID 75 (T): H 8.197 8.197 8.269 -0.072 RESID 76 (C): N 119.131 119.131 120.158 -1.027 RESID 76 (C): CA 54.853 54.853 59.596 -4.744 RESID 76 (C): CB 39.280 39.280 30.013 9.267 RESID 76 (C): H 8.144 8.144 7.760 0.384 RESID 77 (G): N 110.834 110.834 109.521 1.313 RESID 77 (G): CA 48.430 48.430 44.772 3.658 RESID 77 (G): H 8.774 8.774 8.020 0.754 RESID 78 (A): N 123.300 123.300 126.371 -3.071 RESID 78 (A): CA 53.882 53.882 54.547 -0.665 RESID 78 (A): CB 18.563 18.563 17.990 0.573 RESID 78 (A): H 8.142 8.142 8.123 0.019 RESID 80 (S): N 111.423 111.423 113.462 -2.039 RESID 80 (S): CA 59.723 59.723 58.557 1.166 RESID 80 (S): CB 63.648 63.648 63.938 -0.290 RESID 80 (S): H 7.742 7.742 7.884 -0.142 RESID 81 (G): N 111.317 111.317 110.156 1.161 RESID 81 (G): CA 45.430 45.430 46.019 -0.589 RESID 81 (G): H 7.562 7.562 7.942 -0.380 N HA C CA CB H RESID 5 (P): ----- ----- ----- 0.334 0.491 ----- RESID 6 (S): -1.811 ----- ----- -1.480 -0.211 -0.118 RESID 7 (P): ----- ----- ----- -0.637 -1.068 ----- RESID 8 (N): -0.509 ----- ----- -1.693 -4.681 0.331 RESID 9 (W): -1.669 ----- ----- -2.210 1.185 -1.512 RESID 10 (D): -1.495 ----- ----- -0.201 0.756 -0.409 RESID 11 (A): 2.584 ----- ----- -0.055 0.271 -0.358 RESID 12 (V): 2.255 ----- ----- 0.523 1.240 -0.656 RESID 13 (A): 0.043 ----- ----- -0.605 1.171 0.066 RESID 14 (Q): 5.003 ----- ----- 1.017 -1.065 0.039 RESID 15 (C): 1.683 ----- ----- -0.134 7.598 -0.677 RESID 16 (E): 0.130 ----- ----- 0.593 -0.503 0.606 RESID 17 (S): -2.468 ----- ----- -0.649 1.298 0.018 RESID 18 (G): 3.561 ----- ----- 1.171 ----- -0.294 RESID 19 (G): -0.698 ----- ----- -0.128 ----- -0.358 RESID 20 (N): -6.314 ----- ----- -3.561 0.851 -1.516 RESID 21 (W): -2.378 ----- ----- 0.137 -1.757 0.010 RESID 22 (A): 1.789 ----- ----- -1.699 0.174 -0.376 RESID 23 (A): -1.328 ----- ----- 2.366 1.867 -1.125 RESID 24 (N): -0.499 ----- ----- -1.181 -1.669 -0.035 RESID 25 (T): -1.112 ----- ----- -2.114 0.317 0.631 RESID 26 (G): 1.793 ----- ----- 0.453 ----- -0.152 RESID 27 (N): -0.728 ----- ----- -0.777 -1.606 -0.308 RESID 28 (G): 1.555 ----- ----- -0.807 ----- 0.380 RESID 29 (K): -2.092 ----- ----- -0.493 -0.050 -0.216 RESID 30 (Y): -2.077 ----- ----- 3.397 5.183 0.888 RESID 31 (G): 0.598 ----- ----- -0.337 ----- 1.896 RESID 32 (G): -2.323 ----- ----- 0.457 ----- 0.877 RESID 33 (L): -6.786 ----- ----- -2.133 -2.317 0.252 RESID 34 (Q): -4.555 ----- ----- -1.416 -0.426 -0.748 RESID 35 (F): -3.716 ----- ----- 4.020 1.492 0.552 RESID 36 (K): -4.707 ----- ----- -1.956 0.174 0.205 RESID 37 (P): ----- ----- ----- 0.897 0.308 ----- RESID 39 (T): 0.844 ----- ----- -0.212 1.236 -0.668 RESID 40 (W): -3.362 ----- ----- 0.678 0.861 -0.100 RESID 41 (A): -5.008 ----- ----- -0.978 1.040 -0.742 RESID 42 (A): -1.409 ----- ----- -1.111 -0.600 -0.174 RESID 43 (F): -2.923 ----- ----- 0.452 0.112 -0.361 RESID 44 (G): -2.804 ----- ----- 0.975 ----- -0.954 RESID 45 (G): 1.295 ----- ----- -1.153 ----- -0.314 RESID 46 (V): 2.368 ----- ----- -1.630 2.300 0.123 RESID 47 (G): 0.950 ----- ----- -0.491 ----- ----- RESID 48 (N): 0.665 ----- ----- -0.688 -6.497 -0.076 RESID 49 (P): ----- ----- ----- 0.571 0.561 ----- RESID 50 (A): -9.972 ----- ----- -0.573 -0.197 0.057 RESID 51 (A): -1.223 ----- ----- -0.749 -1.032 -0.103 RESID 52 (A): -0.396 ----- ----- -1.497 1.675 -0.900 RESID 53 (S): -0.742 ----- ----- 0.172 0.791 0.407 RESID 54 (R): -2.829 ----- ----- -0.594 -0.260 0.059 RESID 55 (E): -3.265 ----- ----- 2.619 -0.507 -0.273 RESID 56 (Q): 1.603 ----- ----- -0.050 1.092 0.368 RESID 57 (Q): 0.343 ----- ----- 1.855 1.563 0.093 RESID 58 (I): 3.972 ----- ----- 1.852 1.208 0.595 RESID 59 (A): -1.165 ----- ----- -0.033 0.052 0.042 RESID 60 (V): -1.642 ----- ----- 0.950 1.220 -0.500 RESID 61 (A): 1.846 ----- ----- 0.925 -1.613 -0.319 RESID 62 (N): -2.899 ----- ----- 0.568 -0.052 0.258 RESID 63 (R): 2.228 ----- ----- 0.904 0.353 -0.237 RESID 64 (V): 0.542 ----- ----- 0.198 0.390 -0.364 RESID 65 (L): 0.298 ----- ----- -1.411 2.434 0.815 RESID 66 (A): -2.914 ----- ----- 0.364 0.939 -0.482 RESID 67 (E): -3.625 ----- ----- -0.969 2.601 -0.539 RESID 68 (Q): -0.585 ----- ----- 0.686 -0.154 1.176 RESID 69 (G): 2.070 ----- ----- 1.474 ----- -0.070 RESID 70 (L): 2.035 ----- ----- -3.012 0.219 0.002 RESID 71 (D): 1.818 ----- ----- 2.239 1.361 -0.290 RESID 72 (A): -3.674 ----- ----- -0.283 -2.867 0.098 RESID 73 (W): -0.948 ----- ----- 2.510 -0.996 0.320 RESID 74 (P): ----- ----- ----- 0.588 0.825 ----- RESID 75 (T): 2.186 ----- ----- 0.039 0.124 -0.072 RESID 76 (C): -1.027 ----- ----- -4.744 9.267 0.384 RESID 77 (G): 1.313 ----- ----- 3.658 ----- 0.754 RESID 78 (A): -3.071 ----- ----- -0.665 0.573 0.019 RESID 80 (S): -2.039 ----- ----- 1.166 -0.290 -0.142 RESID 81 (G): 1.161 ----- ----- -0.589 ----- -0.380 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 71 Average Difference: 0.778 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.522 ppm Count: 76 Average Difference: 0.066 +/- 1.530 ppm DATA CS_STAT_INFO CB RMS: 2.233 ppm Count: 63 Average Difference: -0.425 +/- 2.210 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 70 Average Difference: 0.073 +/- 0.573 ppm