For BMRB entry 18224: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.531 1.231 RESID 2 (E): HA 4.438 4.438 4.536 -0.098 RESID 2 (E): C 175.581 175.581 175.755 -0.174 RESID 2 (E): CA 56.360 56.360 56.318 0.042 RESID 2 (E): CB 29.582 29.582 29.096 0.486 RESID 2 (E): H 8.628 8.628 8.599 0.029 RESID 3 (E): N 121.071 121.071 124.321 -3.250 RESID 3 (E): HA 4.381 4.381 4.503 -0.122 RESID 3 (E): C 176.457 176.457 176.148 0.309 RESID 3 (E): CA 56.348 56.348 56.966 -0.618 RESID 3 (E): CB 29.199 29.199 30.311 -1.112 RESID 3 (E): H 8.393 8.393 8.687 -0.294 RESID 4 (G): N 109.717 109.717 110.453 -0.736 RESID 4 (G): C 174.677 174.677 174.115 0.562 RESID 4 (G): CA 45.641 45.641 45.181 0.460 RESID 4 (G): H 8.377 8.377 8.681 -0.304 RESID 5 (G): N 108.373 108.373 109.711 -1.338 RESID 5 (G): C 174.047 174.047 172.914 1.133 RESID 5 (G): CA 45.572 45.572 44.665 0.907 RESID 5 (G): H 8.115 8.115 8.136 -0.021 RESID 6 (D): N 118.996 118.996 120.227 -1.231 RESID 6 (D): HA 4.649 4.649 4.795 -0.146 RESID 6 (D): C 175.903 175.903 175.621 0.282 RESID 6 (D): CA 54.045 54.045 53.923 0.122 RESID 6 (D): CB 39.344 39.344 42.482 -3.138 RESID 6 (D): H 8.166 8.166 8.356 -0.190 RESID 7 (F): N 119.750 119.750 122.505 -2.755 RESID 7 (F): HA 4.550 4.550 4.286 0.264 RESID 7 (F): C 175.919 175.919 174.431 1.488 RESID 7 (F): CA 58.932 58.932 58.565 0.367 RESID 7 (F): CB 39.180 39.180 39.411 -0.231 RESID 7 (F): H 8.151 8.151 8.443 -0.292 RESID 8 (D): N 118.526 118.526 124.150 -5.624 RESID 8 (D): HA 4.498 4.498 4.777 -0.279 RESID 8 (D): C 175.787 175.787 174.653 1.134 RESID 8 (D): CA 54.635 54.635 54.321 0.314 RESID 8 (D): CB 39.203 39.203 41.240 -2.038 RESID 8 (D): H 8.161 8.161 8.165 -0.004 RESID 9 (N): N 117.291 117.291 119.164 -1.873 RESID 9 (N): HA 4.571 4.571 4.647 -0.076 RESID 9 (N): C 175.142 175.142 173.915 1.227 RESID 9 (N): CA 53.934 53.934 52.468 1.466 RESID 9 (N): CB 38.792 38.792 38.098 0.694 RESID 9 (N): H 8.013 8.013 8.042 -0.029 RESID 10 (Y): N 119.112 119.112 124.178 -5.066 RESID 10 (Y): HA 4.446 4.446 4.295 0.151 RESID 10 (Y): C 175.513 175.513 175.170 0.343 RESID 10 (Y): CA 58.974 58.974 58.049 0.925 RESID 10 (Y): CB 38.883 38.883 37.481 1.402 RESID 10 (Y): H 7.848 7.848 7.856 -0.008 RESID 11 (Y): N 119.438 119.438 125.685 -6.247 RESID 11 (Y): HA 4.507 4.507 4.093 0.414 RESID 11 (Y): C 175.939 175.939 174.768 1.171 RESID 11 (Y): CA 58.297 58.297 57.704 0.593 RESID 11 (Y): CB 38.967 38.967 38.924 0.043 RESID 11 (Y): H 7.849 7.849 8.003 -0.154 RESID 12 (G): N 109.685 109.685 107.285 2.400 RESID 12 (G): C 174.099 174.099 173.173 0.926 RESID 12 (G): CA 45.545 45.545 44.719 0.826 RESID 12 (G): H 7.792 7.792 8.444 -0.652 RESID 13 (A): N 123.072 123.072 126.393 -3.321 RESID 13 (A): HA 4.275 4.275 4.169 0.106 RESID 13 (A): C 177.669 177.669 176.536 1.133 RESID 13 (A): CA 52.970 52.970 52.205 0.765 RESID 13 (A): CB 19.290 19.290 17.819 1.471 RESID 13 (A): H 7.880 7.880 8.188 -0.308 RESID 14 (D): N 117.540 117.540 122.511 -4.971 RESID 14 (D): HA 4.649 4.649 4.705 -0.056 RESID 14 (D): C 175.649 175.649 175.113 0.536 RESID 14 (D): CA 53.964 53.964 53.633 0.331 RESID 14 (D): CB 39.683 39.683 39.493 0.189 RESID 14 (D): H 8.281 8.281 8.434 -0.153 RESID 15 (N): N 118.400 118.400 119.335 -0.935 RESID 15 (N): HA 4.686 4.686 4.718 -0.032 RESID 15 (N): C 175.351 175.351 174.582 0.769 RESID 15 (N): CA 53.608 53.608 53.815 -0.207 RESID 15 (N): CB 38.942 38.942 40.643 -1.701 RESID 15 (N): H 8.137 8.137 7.830 0.307 RESID 16 (Q): N 120.072 120.072 118.570 1.502 RESID 16 (Q): HA 4.360 4.360 4.034 0.326 RESID 16 (Q): C 176.206 176.206 174.732 1.474 RESID 16 (Q): CA 56.402 56.402 56.698 -0.296 RESID 16 (Q): CB 29.169 29.169 26.088 3.081 RESID 16 (Q): H 8.284 8.284 8.492 -0.208 RESID 17 (S): N 116.112 116.112 114.876 1.236 RESID 17 (S): HA 4.440 4.440 4.615 -0.175 RESID 17 (S): C 174.568 174.568 175.118 -0.550 RESID 17 (S): CA 58.911 58.911 57.605 1.306 RESID 17 (S): CB 63.897 63.897 64.587 -0.690 RESID 17 (S): H 8.211 8.211 7.875 0.336 RESID 18 (E): N 121.378 121.378 126.605 -5.227 RESID 18 (E): HA 4.379 4.379 4.366 0.013 RESID 18 (E): C 175.934 175.934 175.781 0.153 RESID 18 (E): CA 56.406 56.406 56.725 -0.319 RESID 18 (E): CB 29.133 29.133 28.641 0.492 RESID 18 (E): H 8.262 8.262 8.991 -0.729 RESID 19 (C): N 119.418 119.418 120.722 -1.304 RESID 19 (C): HA 4.444 4.444 4.680 -0.236 RESID 19 (C): C 174.568 174.568 173.908 0.660 RESID 19 (C): CA 58.839 58.839 59.498 -0.659 RESID 19 (C): CB 27.973 27.973 28.234 -0.261 RESID 19 (C): H 8.182 8.182 8.445 -0.263 RESID 20 (E): N 122.737 122.737 119.603 3.134 RESID 20 (E): HA 4.307 4.307 4.149 0.158 RESID 20 (E): C 176.083 176.083 175.759 0.324 RESID 20 (E): CA 56.540 56.540 56.924 -0.384 RESID 20 (E): CB 28.866 28.866 30.547 -1.681 RESID 20 (E): H 8.303 8.303 7.995 0.308 RESID 21 (Y): N 119.549 119.549 118.620 0.929 RESID 21 (Y): HA 4.474 4.474 4.061 0.413 RESID 21 (Y): C 175.826 175.826 173.995 1.831 RESID 21 (Y): CA 58.671 58.671 59.289 -0.618 RESID 21 (Y): CB 38.589 38.589 37.254 1.335 RESID 21 (Y): H 7.888 7.888 8.610 -0.722 RESID 22 (T): N 112.218 112.218 111.780 0.438 RESID 22 (T): HA 4.163 4.163 3.201 0.962 RESID 22 (T): C 174.737 174.737 173.991 0.746 RESID 22 (T): CA 62.778 62.778 62.937 -0.159 RESID 22 (T): CB 69.531 69.531 68.803 0.728 RESID 22 (T): H 7.683 7.683 6.857 0.826 RESID 23 (D): N 121.090 121.090 120.964 0.126 RESID 23 (D): HA 4.711 4.711 4.756 -0.045 RESID 23 (D): C 176.279 176.279 176.181 0.098 RESID 23 (D): CA 54.110 54.110 52.976 1.134 RESID 23 (D): CB 39.338 39.338 40.078 -0.739 RESID 23 (D): H 8.059 8.059 7.141 0.918 RESID 24 (W): N 121.546 121.546 120.899 0.647 RESID 24 (W): HA 4.486 4.486 4.379 0.107 RESID 24 (W): C 177.051 177.051 176.886 0.165 RESID 24 (W): CA 58.828 58.828 57.515 1.313 RESID 24 (W): CB 29.068 29.068 27.596 1.472 RESID 24 (W): H 7.888 7.888 6.975 0.913 RESID 25 (K): N 120.106 120.106 121.331 -1.225 RESID 25 (K): HA 3.990 3.990 4.191 -0.201 RESID 25 (K): C 176.764 176.764 175.666 1.098 RESID 25 (K): CA 57.722 57.722 57.695 0.027 RESID 25 (K): CB 32.301 32.301 30.260 2.041 RESID 25 (K): H 7.620 7.620 8.241 -0.621 RESID 26 (S): N 114.114 114.114 115.539 -1.425 RESID 26 (S): HA 4.471 4.471 4.629 -0.158 RESID 26 (S): C 175.124 175.124 174.598 0.526 RESID 26 (S): CA 58.757 58.757 59.169 -0.412 RESID 26 (S): CB 63.812 63.812 64.804 -0.992 RESID 26 (S): H 7.796 7.796 8.839 -1.043 RESID 27 (S): N 116.655 116.655 115.741 0.914 RESID 27 (S): HA 4.386 4.386 4.690 -0.304 RESID 27 (S): C 175.505 175.505 174.009 1.496 RESID 27 (S): CA 59.611 59.611 58.627 0.984 RESID 27 (S): CB 64.117 64.117 64.909 -0.792 RESID 27 (S): H 8.046 8.046 8.015 0.031 RESID 28 (G): N 111.049 111.049 109.261 1.788 RESID 28 (G): C 174.495 174.495 174.402 0.093 RESID 28 (G): CA 46.121 46.121 45.614 0.507 RESID 28 (G): H 8.304 8.304 7.794 0.510 RESID 29 (A): N 121.693 121.693 120.435 1.258 RESID 29 (A): HA 4.349 4.349 3.961 0.388 RESID 29 (A): C 177.695 177.695 176.769 0.926 RESID 29 (A): CA 53.111 53.111 53.442 -0.331 RESID 29 (A): CB 19.964 19.964 18.019 1.945 RESID 29 (A): H 7.941 7.941 8.119 -0.178 RESID 30 (L): N 117.996 117.996 114.884 3.112 RESID 30 (L): HA 4.182 4.182 4.442 -0.260 RESID 30 (L): C 177.484 177.484 177.863 -0.379 RESID 30 (L): CA 57.970 57.970 55.445 2.525 RESID 30 (L): CB 42.422 42.422 43.281 -0.859 RESID 30 (L): H 7.968 7.968 7.758 0.210 RESID 31 (I): N 117.106 117.106 120.737 -3.631 RESID 31 (I): HA 3.939 3.939 4.282 -0.343 RESID 31 (I): C 174.998 174.998 174.794 0.204 RESID 31 (I): CA 65.922 65.922 63.840 2.082 RESID 31 (I): CB 35.108 35.108 35.592 -0.484 RESID 31 (I): H 8.027 8.027 7.847 0.180 RESID 32 (P): HA 4.284 4.284 4.305 -0.021 RESID 32 (P): C 178.663 178.663 178.246 0.417 RESID 32 (P): CA 65.993 65.993 65.865 0.128 RESID 32 (P): CB 31.056 31.056 30.809 0.246 RESID 33 (A): N 119.031 119.031 117.440 1.591 RESID 33 (A): HA 4.166 4.166 4.089 0.077 RESID 33 (A): C 178.942 178.942 179.682 -0.740 RESID 33 (A): CA 55.540 55.540 54.886 0.653 RESID 33 (A): CB 18.485 18.485 18.408 0.077 RESID 33 (A): H 7.580 7.580 8.486 -0.906 RESID 34 (I): N 117.923 117.923 118.667 -0.744 RESID 34 (I): HA 3.699 3.699 3.829 -0.130 RESID 34 (I): C 177.833 177.833 177.451 0.382 RESID 34 (I): CA 65.112 65.112 64.257 0.855 RESID 34 (I): CB 37.351 37.351 38.296 -0.945 RESID 34 (I): H 8.234 8.234 7.478 0.756 RESID 35 (Y): N 118.746 118.746 120.596 -1.850 RESID 35 (Y): HA 4.115 4.115 4.058 0.057 RESID 35 (Y): C 178.044 178.044 177.495 0.549 RESID 35 (Y): CA 61.758 61.758 62.372 -0.614 RESID 35 (Y): CB 38.015 38.015 38.534 -0.519 RESID 35 (Y): H 8.355 8.355 8.114 0.241 RESID 36 (M): N 117.813 117.813 115.884 1.929 RESID 36 (M): HA 4.281 4.281 4.327 -0.046 RESID 36 (M): C 178.139 178.139 178.744 -0.605 RESID 36 (M): CA 58.482 58.482 58.483 -0.001 RESID 36 (M): CB 31.716 31.716 32.698 -0.982 RESID 36 (M): H 8.107 8.107 7.955 0.152 RESID 37 (L): N 120.311 120.311 121.626 -1.315 RESID 37 (L): HA 4.075 4.075 4.089 -0.014 RESID 37 (L): C 178.399 178.399 178.008 0.391 RESID 37 (L): CA 58.470 58.470 57.831 0.639 RESID 37 (L): CB 41.953 41.953 42.015 -0.062 RESID 37 (L): H 8.229 8.229 7.693 0.536 RESID 38 (V): N 118.080 118.080 115.642 2.438 RESID 38 (V): HA 3.525 3.525 3.880 -0.355 RESID 38 (V): C 178.139 178.139 175.965 2.174 RESID 38 (V): CA 67.152 67.152 63.865 3.287 RESID 38 (V): CB 31.450 31.450 32.358 -0.908 RESID 38 (V): H 8.363 8.363 7.488 0.875 RESID 39 (F): N 120.151 120.151 119.988 0.163 RESID 39 (F): HA 4.223 4.223 4.422 -0.199 RESID 39 (F): C 178.544 178.544 177.098 1.446 RESID 39 (F): CA 61.326 61.326 61.270 0.056 RESID 39 (F): CB 38.916 38.916 40.926 -2.010 RESID 39 (F): H 8.306 8.306 7.912 0.394 RESID 40 (L): N 121.004 121.004 119.798 1.206 RESID 40 (L): HA 4.023 4.023 4.231 -0.208 RESID 40 (L): C 179.704 179.704 178.476 1.228 RESID 40 (L): CA 57.938 57.938 57.626 0.312 RESID 40 (L): CB 42.292 42.292 40.942 1.350 RESID 40 (L): H 8.567 8.567 8.117 0.450 RESID 41 (L): N 119.593 119.593 118.379 1.214 RESID 41 (L): HA 4.061 4.061 4.054 0.007 RESID 41 (L): C 178.966 178.966 178.712 0.254 RESID 41 (L): CA 57.696 57.696 56.789 0.907 RESID 41 (L): CB 41.792 41.792 41.029 0.763 RESID 41 (L): H 8.503 8.503 7.706 0.797 RESID 42 (G): N 105.838 105.838 104.804 1.034 RESID 42 (G): C 175.587 175.587 174.345 1.242 RESID 42 (G): CA 46.570 46.570 45.484 1.086 RESID 42 (G): H 8.355 8.355 8.366 -0.011 RESID 43 (T): N 112.333 112.333 112.225 0.108 RESID 43 (T): HA 4.290 4.290 4.522 -0.232 RESID 43 (T): C 175.765 175.765 174.550 1.215 RESID 43 (T): CA 63.680 63.680 61.204 2.476 RESID 43 (T): CB 69.626 69.626 70.450 -0.824 RESID 43 (T): H 7.895 7.895 7.477 0.418 RESID 44 (T): N 112.041 112.041 114.612 -2.571 RESID 44 (T): HA 4.388 4.388 3.941 0.447 RESID 44 (T): C 175.555 175.555 174.376 1.179 RESID 44 (T): CA 62.732 62.732 65.248 -2.516 RESID 44 (T): CB 70.240 70.240 68.189 2.051 RESID 44 (T): H 7.684 7.684 8.378 -0.694 RESID 45 (G): N 109.756 109.756 110.602 -0.846 RESID 45 (G): C 174.948 174.948 172.753 2.195 RESID 45 (G): CA 46.352 46.352 45.155 1.197 RESID 45 (G): H 8.058 8.058 8.341 -0.283 RESID 46 (N): N 117.561 117.561 119.293 -1.732 RESID 46 (N): HA 4.845 4.845 4.848 -0.003 RESID 46 (N): C 175.853 175.853 175.608 0.245 RESID 46 (N): CA 54.092 54.092 52.906 1.186 RESID 46 (N): CB 39.513 39.513 40.382 -0.869 RESID 46 (N): H 8.202 8.202 7.432 0.770 RESID 47 (G): N 108.715 108.715 112.354 -3.639 RESID 47 (G): C 174.431 174.431 175.001 -0.570 RESID 47 (G): CA 47.161 47.161 46.180 0.981 RESID 47 (G): H 8.600 8.600 8.731 -0.131 RESID 48 (L): N 120.089 120.089 121.351 -1.262 RESID 48 (L): HA 4.319 4.319 4.322 -0.003 RESID 48 (L): C 179.243 179.243 178.115 1.128 RESID 48 (L): CA 57.316 57.316 55.687 1.629 RESID 48 (L): CB 41.838 41.838 42.017 -0.179 RESID 48 (L): H 8.003 8.003 7.316 0.687 RESID 49 (V): N 120.573 120.573 119.944 0.629 RESID 49 (V): HA 3.821 3.821 3.800 0.021 RESID 49 (V): C 177.520 177.520 177.692 -0.172 RESID 49 (V): CA 66.062 66.062 66.174 -0.112 RESID 49 (V): CB 31.488 31.488 31.919 -0.431 RESID 49 (V): H 7.910 7.910 7.754 0.156 RESID 50 (L): N 119.718 119.718 117.022 2.696 RESID 50 (L): HA 4.027 4.027 4.133 -0.106 RESID 50 (L): C 178.169 178.169 178.362 -0.193 RESID 50 (L): CA 58.052 58.052 57.484 0.567 RESID 50 (L): CB 41.741 41.741 40.617 1.125 RESID 50 (L): H 7.860 7.860 8.185 -0.325 RESID 51 (W): N 118.071 118.071 120.908 -2.837 RESID 51 (W): HA 4.542 4.542 4.448 0.094 RESID 51 (W): C 177.296 177.296 176.940 0.356 RESID 51 (W): CA 59.918 59.918 59.831 0.087 RESID 51 (W): CB 29.975 29.975 28.466 1.509 RESID 51 (W): H 8.109 8.109 7.681 0.428 RESID 52 (T): N 113.243 113.243 113.966 -0.723 RESID 52 (T): HA 3.773 3.773 3.803 -0.030 RESID 52 (T): C 176.402 176.402 176.965 -0.563 RESID 52 (T): CA 66.690 66.690 65.281 1.409 RESID 52 (T): CB 68.921 68.921 68.899 0.022 RESID 52 (T): H 8.072 8.072 8.082 -0.010 RESID 53 (V): N 120.307 120.307 122.373 -2.066 RESID 53 (V): HA 3.663 3.663 3.657 0.006 RESID 53 (V): C 177.362 177.362 176.733 0.629 RESID 53 (V): CA 66.292 66.292 65.911 0.381 RESID 53 (V): CB 31.717 31.717 31.574 0.143 RESID 53 (V): H 8.006 8.006 7.337 0.669 RESID 54 (F): N 119.041 119.041 115.898 3.143 RESID 54 (F): HA 4.228 4.228 4.390 -0.162 RESID 54 (F): C 177.476 177.476 175.672 1.804 RESID 54 (F): CA 60.892 60.892 59.125 1.767 RESID 54 (F): CB 38.596 38.596 38.246 0.350 RESID 54 (F): H 8.143 8.143 7.531 0.612 RESID 55 (R): N 117.543 117.543 117.444 0.099 RESID 55 (R): HA 3.863 3.863 4.288 -0.425 RESID 55 (R): C 177.832 177.832 176.486 1.346 RESID 55 (R): CA 57.706 57.706 55.527 2.179 RESID 55 (R): CB 29.476 29.476 31.421 -1.945 RESID 55 (R): H 8.112 8.112 7.296 0.816 RESID 56 (K): N 118.390 118.390 118.308 0.082 RESID 56 (K): HA 4.163 4.163 4.362 -0.199 RESID 56 (K): C 177.400 177.400 177.845 -0.445 RESID 56 (K): CA 57.710 57.710 57.569 0.141 RESID 56 (K): CB 32.779 32.779 33.382 -0.603 RESID 56 (K): H 7.789 7.789 7.590 0.199 RESID 57 (K): N 118.190 118.190 121.201 -3.011 RESID 57 (K): HA 4.259 4.259 4.442 -0.183 RESID 57 (K): C 176.791 176.791 176.846 -0.055 RESID 57 (K): CA 56.425 56.425 56.090 0.335 RESID 57 (K): CB 32.823 32.823 31.291 1.532 RESID 57 (K): H 7.821 7.821 7.538 0.282 RESID 58 (G): N 107.289 107.289 110.763 -3.474 RESID 58 (G): C 173.607 173.607 175.102 -1.495 RESID 58 (G): CA 45.474 45.474 45.037 0.437 RESID 58 (G): H 7.927 7.927 7.464 0.463 RESID 59 (H): N 116.847 116.847 117.587 -0.740 RESID 59 (H): HA 4.693 4.693 4.536 0.157 RESID 59 (H): C 174.153 174.153 175.823 -1.670 RESID 59 (H): CA 55.158 55.158 56.589 -1.431 RESID 59 (H): CB 28.915 28.915 30.419 -1.504 RESID 59 (H): H 8.120 8.120 8.299 -0.179 RESID 60 (H): N 118.028 118.028 117.974 0.054 RESID 60 (H): HA 4.692 4.692 4.226 0.466 RESID 60 (H): C 173.987 173.987 175.034 -1.047 RESID 60 (H): CA 55.508 55.508 57.254 -1.746 RESID 60 (H): CB 28.825 28.825 29.881 -1.056 RESID 60 (H): H 8.328 8.328 8.205 0.123 RESID 61 (H): N 118.101 118.101 115.589 2.512 RESID 61 (H): HA 4.690 4.690 4.055 0.635 RESID 61 (H): C 174.032 174.032 174.789 -0.757 RESID 61 (H): CA 55.718 55.718 57.124 -1.406 RESID 61 (H): CB 28.895 28.895 28.764 0.132 RESID 61 (H): H 8.351 8.351 8.640 -0.289 RESID 62 (H): N 118.704 118.704 116.889 1.815 RESID 62 (H): HA 4.701 4.701 4.356 0.345 RESID 62 (H): C 173.803 173.803 175.803 -2.000 RESID 62 (H): CA 55.604 55.604 56.991 -1.387 RESID 62 (H): CB 29.163 29.163 30.607 -1.444 RESID 62 (H): H 8.381 8.381 8.385 -0.004 RESID 63 (H): N 118.853 118.853 118.625 0.228 RESID 63 (H): HA 4.681 4.681 4.475 0.206 RESID 63 (H): C 173.576 173.576 175.379 -1.803 RESID 63 (H): CA 55.698 55.698 57.892 -2.194 RESID 63 (H): CB 29.133 29.133 30.349 -1.216 RESID 63 (H): H 8.299 8.299 8.385 -0.086 N HA C CA CB H RESID 3 (E): -3.250 -0.122 0.309 -0.618 -1.112 -0.294 RESID 4 (G): -0.736 ----- 0.562 0.460 ----- -0.304 RESID 5 (G): -1.338 ----- 1.133 0.907 ----- -0.021 RESID 6 (D): -1.231 -0.146 0.282 0.122 -3.138 -0.190 RESID 7 (F): -2.755 0.264 1.488 0.367 -0.231 -0.292 RESID 8 (D): -5.624 -0.279 1.134 0.314 -2.038 -0.004 RESID 9 (N): -1.873 -0.076 1.227 1.466 0.694 -0.029 RESID 10 (Y): -5.066 0.151 0.343 0.925 1.402 -0.008 RESID 11 (Y): -6.247 0.414 1.171 0.593 0.043 -0.154 RESID 12 (G): 2.400 ----- 0.926 0.826 ----- -0.652 RESID 13 (A): -3.321 0.106 1.133 0.765 1.471 -0.308 RESID 14 (D): -4.971 -0.056 0.536 0.331 0.189 -0.153 RESID 15 (N): -0.935 -0.032 0.769 -0.207 -1.701 0.307 RESID 16 (Q): 1.502 0.326 1.474 -0.296 3.081 -0.208 RESID 17 (S): 1.236 -0.175 -0.550 1.306 -0.690 0.336 RESID 18 (E): -5.227 0.013 0.153 -0.319 0.492 -0.729 RESID 19 (C): -1.304 -0.236 0.660 -0.659 -0.261 -0.263 RESID 20 (E): 3.134 0.158 0.324 -0.384 -1.681 0.308 RESID 21 (Y): 0.929 0.413 1.831 -0.618 1.335 -0.722 RESID 22 (T): 0.438 0.962 0.746 -0.159 0.728 0.826 RESID 23 (D): 0.126 -0.045 0.098 1.134 -0.739 0.918 RESID 24 (W): 0.647 0.107 0.165 1.313 1.472 0.913 RESID 25 (K): -1.225 -0.201 1.098 0.027 2.041 -0.621 RESID 26 (S): -1.425 -0.158 0.526 -0.412 -0.992 -1.043 RESID 27 (S): 0.914 -0.304 1.496 0.984 -0.792 0.031 RESID 28 (G): 1.788 ----- 0.093 0.507 ----- 0.510 RESID 29 (A): 1.258 0.388 0.926 -0.331 1.945 -0.178 RESID 30 (L): 3.112 -0.260 -0.379 2.525 -0.859 0.210 RESID 31 (I): -3.631 -0.343 0.204 2.082 -0.484 0.180 RESID 32 (P): ----- -0.021 0.417 0.128 0.246 ----- RESID 33 (A): 1.591 0.077 -0.740 0.653 0.077 -0.906 RESID 34 (I): -0.744 -0.130 0.382 0.855 -0.945 0.756 RESID 35 (Y): -1.850 0.057 0.549 -0.614 -0.519 0.241 RESID 36 (M): 1.929 -0.046 -0.605 -0.001 -0.982 0.152 RESID 37 (L): -1.315 -0.014 0.391 0.639 -0.062 0.536 RESID 38 (V): 2.438 -0.355 2.174 3.287 -0.908 0.875 RESID 39 (F): 0.163 -0.199 1.446 0.056 -2.010 0.394 RESID 40 (L): 1.206 -0.208 1.228 0.312 1.350 0.450 RESID 41 (L): 1.214 0.007 0.254 0.907 0.763 0.797 RESID 42 (G): 1.034 ----- 1.242 1.086 ----- -0.011 RESID 43 (T): 0.108 -0.232 1.215 2.476 -0.824 0.418 RESID 44 (T): -2.571 0.447 1.179 -2.516 2.051 -0.694 RESID 45 (G): -0.846 ----- 2.195 1.197 ----- -0.283 RESID 46 (N): -1.732 -0.003 0.245 1.186 -0.869 0.770 RESID 47 (G): -3.639 ----- -0.570 0.981 ----- -0.131 RESID 48 (L): -1.262 -0.003 1.128 1.629 -0.179 0.687 RESID 49 (V): 0.629 0.021 -0.172 -0.112 -0.431 0.156 RESID 50 (L): 2.696 -0.106 -0.193 0.567 1.125 -0.325 RESID 51 (W): -2.837 0.094 0.356 0.087 1.509 0.428 RESID 52 (T): -0.723 -0.030 -0.563 1.409 0.022 -0.010 RESID 53 (V): -2.066 0.006 0.629 0.381 0.143 0.669 RESID 54 (F): 3.143 -0.162 1.804 1.767 0.350 0.612 RESID 55 (R): 0.099 -0.425 1.346 2.179 -1.945 0.816 RESID 56 (K): 0.082 -0.199 -0.445 0.141 -0.603 0.199 RESID 57 (K): -3.011 -0.183 -0.055 0.335 1.532 0.282 RESID 58 (G): -3.474 ----- -1.495 0.437 ----- 0.463 RESID 59 (H): -0.740 0.157 -1.670 -1.431 -1.504 -0.179 RESID 60 (H): 0.054 0.466 -1.047 -1.746 -1.056 0.123 RESID 61 (H): 2.512 0.635 -0.757 -1.406 0.132 -0.289 RESID 62 (H): 1.815 0.345 -2.000 -1.387 -1.444 -0.004 RESID 63 (H): 0.228 0.206 -1.803 -2.194 -1.216 -0.086 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 61 Average Difference: 0.612 +/- 2.338 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 64 Average Difference: -0.044 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 62 Average Difference: -0.416 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 62 Average Difference: -0.392 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 54 Average Difference: 0.103 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 61 Average Difference: -0.087 +/- 0.478 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 122.140 0.622 RESID 2 (E): HA 4.438 4.438 4.541 -0.103 RESID 2 (E): C 175.581 175.581 175.326 0.255 RESID 2 (E): CA 56.360 56.360 56.885 -0.525 RESID 2 (E): CB 29.582 29.582 30.209 -0.627 RESID 2 (E): H 8.628 8.628 8.550 0.078 RESID 3 (E): N 121.071 121.071 121.215 -0.144 RESID 3 (E): HA 4.381 4.381 4.556 -0.175 RESID 3 (E): C 176.457 176.457 176.420 0.037 RESID 3 (E): CA 56.348 56.348 56.425 -0.077 RESID 3 (E): CB 29.199 29.199 30.167 -0.968 RESID 3 (E): H 8.393 8.393 8.656 -0.263 RESID 4 (G): N 109.717 109.717 108.024 1.693 RESID 4 (G): C 174.677 174.677 175.317 -0.640 RESID 4 (G): CA 45.641 45.641 45.033 0.608 RESID 4 (G): H 8.377 8.377 8.485 -0.108 RESID 5 (G): N 108.373 108.373 108.538 -0.165 RESID 5 (G): C 174.047 174.047 174.468 -0.421 RESID 5 (G): CA 45.572 45.572 45.094 0.478 RESID 5 (G): H 8.115 8.115 8.009 0.106 RESID 6 (D): N 118.996 118.996 119.475 -0.479 RESID 6 (D): HA 4.649 4.649 4.398 0.251 RESID 6 (D): C 175.903 175.903 174.554 1.349 RESID 6 (D): CA 54.045 54.045 54.377 -0.333 RESID 6 (D): CB 39.344 39.344 40.690 -1.346 RESID 6 (D): H 8.166 8.166 8.050 0.116 RESID 7 (F): N 119.750 119.750 122.935 -3.185 RESID 7 (F): HA 4.550 4.550 4.789 -0.239 RESID 7 (F): C 175.919 175.919 173.410 2.509 RESID 7 (F): CA 58.932 58.932 58.651 0.281 RESID 7 (F): CB 39.180 39.180 40.973 -1.793 RESID 7 (F): H 8.151 8.151 7.981 0.170 RESID 8 (D): N 118.526 118.526 127.432 -8.906 RESID 8 (D): HA 4.498 4.498 4.336 0.162 RESID 8 (D): C 175.787 175.787 174.422 1.365 RESID 8 (D): CA 54.635 54.635 53.965 0.670 RESID 8 (D): CB 39.203 39.203 41.154 -1.952 RESID 8 (D): H 8.161 8.161 7.876 0.285 RESID 9 (N): N 117.291 117.291 117.123 0.168 RESID 9 (N): HA 4.571 4.571 4.065 0.506 RESID 9 (N): C 175.142 175.142 173.850 1.292 RESID 9 (N): CA 53.934 53.934 53.388 0.546 RESID 9 (N): CB 38.792 38.792 37.510 1.282 RESID 9 (N): H 8.013 8.013 6.570 1.443 RESID 10 (Y): N 119.112 119.112 115.641 3.471 RESID 10 (Y): HA 4.446 4.446 4.039 0.407 RESID 10 (Y): C 175.513 175.513 175.051 0.462 RESID 10 (Y): CA 58.974 58.974 58.274 0.700 RESID 10 (Y): CB 38.883 38.883 37.685 1.198 RESID 10 (Y): H 7.848 7.848 7.633 0.215 RESID 11 (Y): N 119.438 119.438 126.689 -7.251 RESID 11 (Y): HA 4.507 4.507 4.189 0.318 RESID 11 (Y): C 175.939 175.939 176.388 -0.449 RESID 11 (Y): CA 58.297 58.297 57.210 1.087 RESID 11 (Y): CB 38.967 38.967 38.575 0.392 RESID 11 (Y): H 7.849 7.849 7.995 -0.146 RESID 12 (G): N 109.685 109.685 107.803 1.882 RESID 12 (G): C 174.099 174.099 173.914 0.185 RESID 12 (G): CA 45.545 45.545 44.231 1.314 RESID 12 (G): H 7.792 7.792 8.469 -0.677 RESID 13 (A): N 123.072 123.072 122.700 0.372 RESID 13 (A): HA 4.275 4.275 4.625 -0.350 RESID 13 (A): C 177.669 177.669 176.135 1.534 RESID 13 (A): CA 52.970 52.970 51.319 1.651 RESID 13 (A): CB 19.290 19.290 18.790 0.500 RESID 13 (A): H 7.880 7.880 8.171 -0.291 RESID 14 (D): N 117.540 117.540 122.629 -5.089 RESID 14 (D): HA 4.649 4.649 4.686 -0.037 RESID 14 (D): C 175.649 175.649 175.492 0.157 RESID 14 (D): CA 53.964 53.964 54.726 -0.762 RESID 14 (D): CB 39.683 39.683 40.155 -0.472 RESID 14 (D): H 8.281 8.281 8.094 0.187 RESID 15 (N): N 118.400 118.400 119.496 -1.096 RESID 15 (N): HA 4.686 4.686 4.860 -0.174 RESID 15 (N): C 175.351 175.351 174.888 0.463 RESID 15 (N): CA 53.608 53.608 53.423 0.185 RESID 15 (N): CB 38.942 38.942 40.045 -1.103 RESID 15 (N): H 8.137 8.137 8.145 -0.008 RESID 16 (Q): N 120.072 120.072 120.881 -0.809 RESID 16 (Q): HA 4.360 4.360 4.474 -0.114 RESID 16 (Q): C 176.206 176.206 175.341 0.865 RESID 16 (Q): CA 56.402 56.402 54.920 1.482 RESID 16 (Q): CB 29.169 29.169 26.713 2.456 RESID 16 (Q): H 8.284 8.284 8.249 0.035 RESID 17 (S): N 116.112 116.112 117.373 -1.261 RESID 17 (S): HA 4.440 4.440 4.413 0.027 RESID 17 (S): C 174.568 174.568 174.530 0.038 RESID 17 (S): CA 58.911 58.911 58.664 0.247 RESID 17 (S): CB 63.897 63.897 63.730 0.167 RESID 17 (S): H 8.211 8.211 7.973 0.238 RESID 18 (E): N 121.378 121.378 126.977 -5.599 RESID 18 (E): HA 4.379 4.379 4.602 -0.223 RESID 18 (E): C 175.934 175.934 175.473 0.461 RESID 18 (E): CA 56.406 56.406 56.599 -0.193 RESID 18 (E): CB 29.133 29.133 31.702 -2.569 RESID 18 (E): H 8.262 8.262 8.965 -0.703 RESID 19 (C): N 119.418 119.418 121.690 -2.272 RESID 19 (C): HA 4.444 4.444 4.828 -0.384 RESID 19 (C): C 174.568 174.568 175.118 -0.550 RESID 19 (C): CA 58.839 58.839 59.259 -0.420 RESID 19 (C): CB 27.973 27.973 29.530 -1.557 RESID 19 (C): H 8.182 8.182 8.558 -0.376 RESID 20 (E): N 122.737 122.737 121.108 1.629 RESID 20 (E): HA 4.307 4.307 4.305 0.002 RESID 20 (E): C 176.083 176.083 176.639 -0.556 RESID 20 (E): CA 56.540 56.540 57.378 -0.838 RESID 20 (E): CB 28.866 28.866 30.069 -1.203 RESID 20 (E): H 8.303 8.303 8.217 0.086 RESID 21 (Y): N 119.549 119.549 117.846 1.703 RESID 21 (Y): HA 4.474 4.474 4.586 -0.112 RESID 21 (Y): C 175.826 175.826 175.118 0.708 RESID 21 (Y): CA 58.671 58.671 59.174 -0.503 RESID 21 (Y): CB 38.589 38.589 38.868 -0.279 RESID 21 (Y): H 7.888 7.888 8.055 -0.167 RESID 22 (T): N 112.218 112.218 112.781 -0.563 RESID 22 (T): HA 4.163 4.163 4.193 -0.030 RESID 22 (T): C 174.737 174.737 175.069 -0.332 RESID 22 (T): CA 62.778 62.778 63.150 -0.372 RESID 22 (T): CB 69.531 69.531 69.231 0.300 RESID 22 (T): H 7.683 7.683 7.763 -0.080 RESID 23 (D): N 121.090 121.090 120.939 0.151 RESID 23 (D): HA 4.711 4.711 4.647 0.064 RESID 23 (D): C 176.279 176.279 177.506 -1.227 RESID 23 (D): CA 54.110 54.110 54.445 -0.335 RESID 23 (D): CB 39.338 39.338 40.291 -0.952 RESID 23 (D): H 8.059 8.059 8.544 -0.485 RESID 24 (W): N 121.546 121.546 119.157 2.389 RESID 24 (W): HA 4.486 4.486 4.407 0.079 RESID 24 (W): C 177.051 177.051 176.157 0.894 RESID 24 (W): CA 58.828 58.828 57.853 0.975 RESID 24 (W): CB 29.068 29.068 29.033 0.035 RESID 24 (W): H 7.888 7.888 8.017 -0.129 RESID 25 (K): N 120.106 120.106 118.889 1.217 RESID 25 (K): HA 3.990 3.990 4.099 -0.109 RESID 25 (K): C 176.764 176.764 174.551 2.213 RESID 25 (K): CA 57.722 57.722 55.705 2.017 RESID 25 (K): CB 32.301 32.301 32.663 -0.362 RESID 25 (K): H 7.620 7.620 6.977 0.643 RESID 26 (S): N 114.114 114.114 117.928 -3.814 RESID 26 (S): HA 4.471 4.471 4.439 0.032 RESID 26 (S): C 175.124 175.124 174.653 0.471 RESID 26 (S): CA 58.757 58.757 58.537 0.220 RESID 26 (S): CB 63.812 63.812 64.596 -0.783 RESID 26 (S): H 7.796 7.796 8.706 -0.910 RESID 27 (S): N 116.655 116.655 117.340 -0.685 RESID 27 (S): HA 4.386 4.386 4.137 0.249 RESID 27 (S): C 175.505 175.505 175.505 0.000 RESID 27 (S): CA 59.611 59.611 58.877 0.734 RESID 27 (S): CB 64.117 64.117 61.817 2.300 RESID 27 (S): H 8.046 8.046 8.309 -0.263 RESID 28 (G): N 111.049 111.049 107.381 3.668 RESID 28 (G): C 174.495 174.495 173.966 0.529 RESID 28 (G): CA 46.121 46.121 45.242 0.879 RESID 28 (G): H 8.304 8.304 8.059 0.245 RESID 29 (A): N 121.693 121.693 119.907 1.786 RESID 29 (A): HA 4.349 4.349 3.958 0.391 RESID 29 (A): C 177.695 177.695 177.216 0.479 RESID 29 (A): CA 53.111 53.111 52.795 0.316 RESID 29 (A): CB 19.964 19.964 18.295 1.669 RESID 29 (A): H 7.941 7.941 7.785 0.156 RESID 30 (L): N 117.996 117.996 125.269 -7.273 RESID 30 (L): HA 4.182 4.182 4.088 0.094 RESID 30 (L): C 177.484 177.484 178.793 -1.309 RESID 30 (L): CA 57.970 57.970 57.522 0.448 RESID 30 (L): CB 42.422 42.422 41.926 0.496 RESID 30 (L): H 7.968 7.968 8.509 -0.541 RESID 31 (I): N 117.106 117.106 117.340 -0.234 RESID 31 (I): HA 3.939 3.939 4.311 -0.372 RESID 31 (I): C 174.998 174.998 175.597 -0.599 RESID 31 (I): CA 65.922 65.922 64.264 1.658 RESID 31 (I): CB 35.108 35.108 35.518 -0.410 RESID 31 (I): H 8.027 8.027 8.106 -0.079 RESID 32 (P): HA 4.284 4.284 4.297 -0.013 RESID 32 (P): C 178.663 178.663 178.016 0.647 RESID 32 (P): CA 65.993 65.993 65.876 0.117 RESID 32 (P): CB 31.056 31.056 30.675 0.381 RESID 33 (A): N 119.031 119.031 120.058 -1.027 RESID 33 (A): HA 4.166 4.166 4.153 0.013 RESID 33 (A): C 178.942 178.942 179.608 -0.666 RESID 33 (A): CA 55.540 55.540 54.652 0.888 RESID 33 (A): CB 18.485 18.485 18.388 0.097 RESID 33 (A): H 7.580 7.580 8.378 -0.798 RESID 34 (I): N 117.923 117.923 118.003 -0.080 RESID 34 (I): HA 3.699 3.699 3.937 -0.238 RESID 34 (I): C 177.833 177.833 177.121 0.712 RESID 34 (I): CA 65.112 65.112 62.879 2.233 RESID 34 (I): CB 37.351 37.351 38.009 -0.658 RESID 34 (I): H 8.234 8.234 7.534 0.700 RESID 35 (Y): N 118.746 118.746 118.733 0.013 RESID 35 (Y): HA 4.115 4.115 4.211 -0.096 RESID 35 (Y): C 178.044 178.044 177.652 0.392 RESID 35 (Y): CA 61.758 61.758 61.609 0.149 RESID 35 (Y): CB 38.015 38.015 39.032 -1.017 RESID 35 (Y): H 8.355 8.355 7.663 0.692 RESID 36 (M): N 117.813 117.813 116.889 0.924 RESID 36 (M): HA 4.281 4.281 4.450 -0.169 RESID 36 (M): C 178.139 178.139 177.814 0.325 RESID 36 (M): CA 58.482 58.482 58.309 0.173 RESID 36 (M): CB 31.716 31.716 32.664 -0.948 RESID 36 (M): H 8.107 8.107 8.503 -0.396 RESID 37 (L): N 120.311 120.311 119.128 1.183 RESID 37 (L): HA 4.075 4.075 4.241 -0.166 RESID 37 (L): C 178.399 178.399 177.186 1.213 RESID 37 (L): CA 58.470 58.470 56.817 1.653 RESID 37 (L): CB 41.953 41.953 40.434 1.519 RESID 37 (L): H 8.229 8.229 7.798 0.431 RESID 38 (V): N 118.080 118.080 116.677 1.403 RESID 38 (V): HA 3.525 3.525 4.149 -0.624 RESID 38 (V): C 178.139 178.139 175.849 2.290 RESID 38 (V): CA 67.152 67.152 63.148 4.004 RESID 38 (V): CB 31.450 31.450 33.381 -1.931 RESID 38 (V): H 8.363 8.363 7.413 0.950 RESID 39 (F): N 120.151 120.151 120.459 -0.308 RESID 39 (F): HA 4.223 4.223 4.485 -0.262 RESID 39 (F): C 178.544 178.544 177.576 0.968 RESID 39 (F): CA 61.326 61.326 61.743 -0.417 RESID 39 (F): CB 38.916 38.916 40.632 -1.716 RESID 39 (F): H 8.306 8.306 7.427 0.879 RESID 40 (L): N 121.004 121.004 118.246 2.758 RESID 40 (L): HA 4.023 4.023 4.456 -0.433 RESID 40 (L): C 179.704 179.704 178.018 1.686 RESID 40 (L): CA 57.938 57.938 57.605 0.333 RESID 40 (L): CB 42.292 42.292 41.298 0.994 RESID 40 (L): H 8.567 8.567 7.745 0.822 RESID 41 (L): N 119.593 119.593 118.865 0.728 RESID 41 (L): HA 4.061 4.061 4.219 -0.158 RESID 41 (L): C 178.966 178.966 178.135 0.831 RESID 41 (L): CA 57.696 57.696 55.969 1.727 RESID 41 (L): CB 41.792 41.792 41.990 -0.198 RESID 41 (L): H 8.503 8.503 8.082 0.421 RESID 42 (G): N 105.838 105.838 105.664 0.174 RESID 42 (G): C 175.587 175.587 174.422 1.165 RESID 42 (G): CA 46.570 46.570 45.692 0.878 RESID 42 (G): H 8.355 8.355 7.910 0.445 RESID 43 (T): N 112.333 112.333 112.360 -0.027 RESID 43 (T): HA 4.290 4.290 4.820 -0.530 RESID 43 (T): C 175.765 175.765 174.207 1.558 RESID 43 (T): CA 63.680 63.680 60.079 3.601 RESID 43 (T): CB 69.626 69.626 69.818 -0.192 RESID 43 (T): H 7.895 7.895 7.625 0.270 RESID 44 (T): N 112.041 112.041 116.087 -4.046 RESID 44 (T): HA 4.388 4.388 3.921 0.467 RESID 44 (T): C 175.555 175.555 174.670 0.885 RESID 44 (T): CA 62.732 62.732 65.516 -2.784 RESID 44 (T): CB 70.240 70.240 67.941 2.299 RESID 44 (T): H 7.684 7.684 8.516 -0.832 RESID 45 (G): N 109.756 109.756 110.638 -0.882 RESID 45 (G): C 174.948 174.948 173.046 1.902 RESID 45 (G): CA 46.352 46.352 44.981 1.371 RESID 45 (G): H 8.058 8.058 8.522 -0.464 RESID 46 (N): N 117.561 117.561 117.772 -0.211 RESID 46 (N): HA 4.845 4.845 4.780 0.065 RESID 46 (N): C 175.853 175.853 174.910 0.943 RESID 46 (N): CA 54.092 54.092 53.102 0.990 RESID 46 (N): CB 39.513 39.513 40.870 -1.357 RESID 46 (N): H 8.202 8.202 7.559 0.643 RESID 47 (G): N 108.715 108.715 110.012 -1.297 RESID 47 (G): C 174.431 174.431 174.948 -0.517 RESID 47 (G): CA 47.161 47.161 46.639 0.522 RESID 47 (G): H 8.600 8.600 8.682 -0.082 RESID 48 (L): N 120.089 120.089 120.422 -0.333 RESID 48 (L): HA 4.319 4.319 4.586 -0.267 RESID 48 (L): C 179.243 179.243 178.016 1.227 RESID 48 (L): CA 57.316 57.316 55.515 1.801 RESID 48 (L): CB 41.838 41.838 42.189 -0.351 RESID 48 (L): H 8.003 8.003 7.765 0.238 RESID 49 (V): N 120.573 120.573 119.599 0.974 RESID 49 (V): HA 3.821 3.821 3.931 -0.110 RESID 49 (V): C 177.520 177.520 177.814 -0.294 RESID 49 (V): CA 66.062 66.062 66.257 -0.195 RESID 49 (V): CB 31.488 31.488 30.981 0.507 RESID 49 (V): H 7.910 7.910 8.177 -0.267 RESID 50 (L): N 119.718 119.718 117.165 2.553 RESID 50 (L): HA 4.027 4.027 4.369 -0.342 RESID 50 (L): C 178.169 178.169 178.467 -0.298 RESID 50 (L): CA 58.052 58.052 57.470 0.582 RESID 50 (L): CB 41.741 41.741 40.958 0.783 RESID 50 (L): H 7.860 7.860 8.004 -0.144 RESID 51 (W): N 118.071 118.071 122.379 -4.308 RESID 51 (W): HA 4.542 4.542 4.356 0.186 RESID 51 (W): C 177.296 177.296 177.196 0.100 RESID 51 (W): CA 59.918 59.918 60.151 -0.233 RESID 51 (W): CB 29.975 29.975 28.817 1.158 RESID 51 (W): H 8.109 8.109 8.121 -0.012 RESID 52 (T): N 113.243 113.243 115.451 -2.208 RESID 52 (T): HA 3.773 3.773 3.661 0.112 RESID 52 (T): C 176.402 176.402 176.444 -0.042 RESID 52 (T): CA 66.690 66.690 65.929 0.761 RESID 52 (T): CB 68.921 68.921 69.028 -0.107 RESID 52 (T): H 8.072 8.072 7.726 0.346 RESID 53 (V): N 120.307 120.307 121.120 -0.813 RESID 53 (V): HA 3.663 3.663 3.691 -0.028 RESID 53 (V): C 177.362 177.362 177.495 -0.133 RESID 53 (V): CA 66.292 66.292 65.721 0.571 RESID 53 (V): CB 31.717 31.717 31.169 0.548 RESID 53 (V): H 8.006 8.006 7.462 0.544 RESID 54 (F): N 119.041 119.041 117.279 1.762 RESID 54 (F): HA 4.228 4.228 4.459 -0.231 RESID 54 (F): C 177.476 177.476 175.081 2.395 RESID 54 (F): CA 60.892 60.892 57.802 3.090 RESID 54 (F): CB 38.596 38.596 37.879 0.717 RESID 54 (F): H 8.143 8.143 7.608 0.535 RESID 55 (R): N 117.543 117.543 118.342 -0.799 RESID 55 (R): HA 3.863 3.863 4.367 -0.504 RESID 55 (R): C 177.832 177.832 177.625 0.207 RESID 55 (R): CA 57.706 57.706 56.609 1.097 RESID 55 (R): CB 29.476 29.476 31.329 -1.853 RESID 55 (R): H 8.112 8.112 8.366 -0.254 RESID 56 (K): N 118.390 118.390 120.814 -2.424 RESID 56 (K): HA 4.163 4.163 4.010 0.153 RESID 56 (K): C 177.400 177.400 178.918 -1.518 RESID 56 (K): CA 57.710 57.710 59.164 -1.454 RESID 56 (K): CB 32.779 32.779 32.258 0.521 RESID 56 (K): H 7.789 7.789 7.659 0.130 RESID 57 (K): N 118.190 118.190 118.737 -0.547 RESID 57 (K): HA 4.259 4.259 4.345 -0.086 RESID 57 (K): C 176.791 176.791 176.836 -0.045 RESID 57 (K): CA 56.425 56.425 55.935 0.490 RESID 57 (K): CB 32.823 32.823 30.624 2.199 RESID 57 (K): H 7.821 7.821 8.045 -0.224 RESID 58 (G): N 107.289 107.289 109.054 -1.765 RESID 58 (G): C 173.607 173.607 175.303 -1.696 RESID 58 (G): CA 45.474 45.474 46.638 -1.164 RESID 58 (G): H 7.927 7.927 8.061 -0.134 RESID 59 (H): N 116.847 116.847 118.482 -1.635 RESID 59 (H): HA 4.693 4.693 4.599 0.094 RESID 59 (H): C 174.153 174.153 176.159 -2.006 RESID 59 (H): CA 55.158 55.158 56.173 -1.016 RESID 59 (H): CB 28.915 28.915 29.252 -0.337 RESID 59 (H): H 8.120 8.120 7.848 0.272 RESID 60 (H): N 118.028 118.028 120.643 -2.615 RESID 60 (H): HA 4.692 4.692 4.362 0.330 RESID 60 (H): C 173.987 173.987 174.898 -0.911 RESID 60 (H): CA 55.508 55.508 56.443 -0.935 RESID 60 (H): CB 28.825 28.825 30.525 -1.700 RESID 60 (H): H 8.328 8.328 8.265 0.063 RESID 61 (H): N 118.101 118.101 121.672 -3.571 RESID 61 (H): HA 4.690 4.690 4.907 -0.217 RESID 61 (H): C 174.032 174.032 175.224 -1.192 RESID 61 (H): CA 55.718 55.718 54.030 1.688 RESID 61 (H): CB 28.895 28.895 31.445 -2.550 RESID 61 (H): H 8.351 8.351 7.870 0.481 RESID 62 (H): N 118.704 118.704 120.437 -1.733 RESID 62 (H): HA 4.701 4.701 4.359 0.342 RESID 62 (H): C 173.803 173.803 175.592 -1.789 RESID 62 (H): CA 55.604 55.604 56.196 -0.592 RESID 62 (H): CB 29.163 29.163 29.656 -0.493 RESID 62 (H): H 8.381 8.381 8.782 -0.401 RESID 63 (H): N 118.853 118.853 122.884 -4.031 RESID 63 (H): HA 4.681 4.681 4.535 0.146 RESID 63 (H): C 173.576 173.576 175.693 -2.117 RESID 63 (H): CA 55.698 55.698 57.217 -1.519 RESID 63 (H): CB 29.133 29.133 30.815 -1.682 RESID 63 (H): H 8.299 8.299 8.728 -0.429 N HA C CA CB H RESID 3 (E): -0.144 -0.175 0.037 -0.077 -0.968 -0.263 RESID 4 (G): 1.693 ----- -0.640 0.608 ----- -0.108 RESID 5 (G): -0.165 ----- -0.421 0.478 ----- 0.106 RESID 6 (D): -0.479 0.251 1.349 -0.333 -1.346 0.116 RESID 7 (F): -3.185 -0.239 2.509 0.281 -1.793 0.170 RESID 8 (D): -8.906 0.162 1.365 0.670 -1.952 0.285 RESID 9 (N): 0.168 0.506 1.292 0.546 1.282 1.443 RESID 10 (Y): 3.471 0.407 0.462 0.700 1.198 0.215 RESID 11 (Y): -7.251 0.318 -0.449 1.087 0.392 -0.146 RESID 12 (G): 1.882 ----- 0.185 1.314 ----- -0.677 RESID 13 (A): 0.372 -0.350 1.534 1.651 0.500 -0.291 RESID 14 (D): -5.089 -0.037 0.157 -0.762 -0.472 0.187 RESID 15 (N): -1.096 -0.174 0.463 0.185 -1.103 -0.008 RESID 16 (Q): -0.809 -0.114 0.865 1.482 2.456 0.035 RESID 17 (S): -1.261 0.027 0.038 0.247 0.167 0.238 RESID 18 (E): -5.599 -0.223 0.461 -0.193 -2.569 -0.703 RESID 19 (C): -2.272 -0.384 -0.550 -0.420 -1.557 -0.376 RESID 20 (E): 1.629 0.002 -0.556 -0.838 -1.203 0.086 RESID 21 (Y): 1.703 -0.112 0.708 -0.503 -0.279 -0.167 RESID 22 (T): -0.563 -0.030 -0.332 -0.372 0.300 -0.080 RESID 23 (D): 0.151 0.064 -1.227 -0.335 -0.952 -0.485 RESID 24 (W): 2.389 0.079 0.894 0.975 0.035 -0.129 RESID 25 (K): 1.217 -0.109 2.213 2.017 -0.362 0.643 RESID 26 (S): -3.814 0.032 0.471 0.220 -0.783 -0.910 RESID 27 (S): -0.685 0.249 0.000 0.734 2.300 -0.263 RESID 28 (G): 3.668 ----- 0.529 0.879 ----- 0.245 RESID 29 (A): 1.786 0.391 0.479 0.316 1.669 0.156 RESID 30 (L): -7.273 0.094 -1.309 0.448 0.496 -0.541 RESID 31 (I): -0.234 -0.372 -0.599 1.658 -0.410 -0.079 RESID 32 (P): ----- -0.013 0.647 0.117 0.381 ----- RESID 33 (A): -1.027 0.013 -0.666 0.888 0.097 -0.798 RESID 34 (I): -0.080 -0.238 0.712 2.233 -0.658 0.700 RESID 35 (Y): 0.013 -0.096 0.392 0.149 -1.017 0.692 RESID 36 (M): 0.924 -0.169 0.325 0.173 -0.948 -0.396 RESID 37 (L): 1.183 -0.166 1.213 1.653 1.519 0.431 RESID 38 (V): 1.403 -0.624 2.290 4.004 -1.931 0.950 RESID 39 (F): -0.308 -0.262 0.968 -0.417 -1.716 0.879 RESID 40 (L): 2.758 -0.433 1.686 0.333 0.994 0.822 RESID 41 (L): 0.728 -0.158 0.831 1.727 -0.198 0.421 RESID 42 (G): 0.174 ----- 1.165 0.878 ----- 0.445 RESID 43 (T): -0.027 -0.530 1.558 3.601 -0.192 0.270 RESID 44 (T): -4.046 0.467 0.885 -2.784 2.299 -0.832 RESID 45 (G): -0.882 ----- 1.902 1.371 ----- -0.464 RESID 46 (N): -0.211 0.065 0.943 0.990 -1.357 0.643 RESID 47 (G): -1.297 ----- -0.517 0.522 ----- -0.082 RESID 48 (L): -0.333 -0.267 1.227 1.801 -0.351 0.238 RESID 49 (V): 0.974 -0.110 -0.294 -0.195 0.507 -0.267 RESID 50 (L): 2.553 -0.342 -0.298 0.582 0.783 -0.144 RESID 51 (W): -4.308 0.186 0.100 -0.233 1.158 -0.012 RESID 52 (T): -2.208 0.112 -0.042 0.761 -0.107 0.346 RESID 53 (V): -0.813 -0.028 -0.133 0.571 0.548 0.544 RESID 54 (F): 1.762 -0.231 2.395 3.090 0.717 0.535 RESID 55 (R): -0.799 -0.504 0.207 1.097 -1.853 -0.254 RESID 56 (K): -2.424 0.153 -1.518 -1.454 0.521 0.130 RESID 57 (K): -0.547 -0.086 -0.045 0.490 2.199 -0.224 RESID 58 (G): -1.765 ----- -1.696 -1.164 ----- -0.134 RESID 59 (H): -1.635 0.094 -2.006 -1.016 -0.337 0.272 RESID 60 (H): -2.615 0.330 -0.911 -0.935 -1.700 0.063 RESID 61 (H): -3.571 -0.217 -1.192 1.688 -2.550 0.481 RESID 62 (H): -1.733 0.342 -1.789 -0.592 -0.493 -0.401 RESID 63 (H): -4.031 0.146 -2.117 -1.519 -1.682 -0.429 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 61 Average Difference: 0.824 +/- 2.589 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 64 Average Difference: 0.001 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 62 Average Difference: -0.265 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.274 ppm Count: 62 Average Difference: -0.493 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 54 Average Difference: 0.203 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 61 Average Difference: -0.052 +/- 0.469 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 120.355 2.407 RESID 2 (E): HA 4.438 4.438 4.112 0.326 RESID 2 (E): C 175.581 175.581 175.530 0.051 RESID 2 (E): CA 56.360 56.360 57.674 -1.314 RESID 2 (E): CB 29.582 29.582 28.914 0.668 RESID 2 (E): H 8.628 8.628 8.838 -0.210 RESID 3 (E): N 121.071 121.071 118.569 2.502 RESID 3 (E): HA 4.381 4.381 4.391 -0.010 RESID 3 (E): C 176.457 176.457 175.701 0.756 RESID 3 (E): CA 56.348 56.348 56.274 0.074 RESID 3 (E): CB 29.199 29.199 30.309 -1.111 RESID 3 (E): H 8.393 8.393 7.989 0.404 RESID 4 (G): N 109.717 109.717 112.502 -2.785 RESID 4 (G): C 174.677 174.677 174.133 0.544 RESID 4 (G): CA 45.641 45.641 44.815 0.826 RESID 4 (G): H 8.377 8.377 8.514 -0.137 RESID 5 (G): N 108.373 108.373 111.193 -2.820 RESID 5 (G): C 174.047 174.047 173.865 0.182 RESID 5 (G): CA 45.572 45.572 45.489 0.083 RESID 5 (G): H 8.115 8.115 8.151 -0.036 RESID 6 (D): N 118.996 118.996 124.322 -5.326 RESID 6 (D): HA 4.649 4.649 4.564 0.085 RESID 6 (D): C 175.903 175.903 174.443 1.460 RESID 6 (D): CA 54.045 54.045 53.224 0.821 RESID 6 (D): CB 39.344 39.344 43.216 -3.872 RESID 6 (D): H 8.166 8.166 7.635 0.531 RESID 7 (F): N 119.750 119.750 121.024 -1.274 RESID 7 (F): HA 4.550 4.550 4.711 -0.161 RESID 7 (F): C 175.919 175.919 174.727 1.192 RESID 7 (F): CA 58.932 58.932 58.065 0.867 RESID 7 (F): CB 39.180 39.180 41.132 -1.952 RESID 7 (F): H 8.151 8.151 8.348 -0.197 RESID 8 (D): N 118.526 118.526 123.246 -4.720 RESID 8 (D): HA 4.498 4.498 4.761 -0.263 RESID 8 (D): C 175.787 175.787 175.021 0.766 RESID 8 (D): CA 54.635 54.635 55.034 -0.399 RESID 8 (D): CB 39.203 39.203 41.631 -2.428 RESID 8 (D): H 8.161 8.161 8.411 -0.250 RESID 9 (N): N 117.291 117.291 119.054 -1.763 RESID 9 (N): HA 4.571 4.571 4.693 -0.122 RESID 9 (N): C 175.142 175.142 173.972 1.170 RESID 9 (N): CA 53.934 53.934 53.281 0.653 RESID 9 (N): CB 38.792 38.792 39.216 -0.424 RESID 9 (N): H 8.013 8.013 8.036 -0.023 RESID 10 (Y): N 119.112 119.112 121.278 -2.166 RESID 10 (Y): HA 4.446 4.446 3.933 0.513 RESID 10 (Y): C 175.513 175.513 176.246 -0.733 RESID 10 (Y): CA 58.974 58.974 58.902 0.072 RESID 10 (Y): CB 38.883 38.883 38.334 0.549 RESID 10 (Y): H 7.848 7.848 8.270 -0.422 RESID 11 (Y): N 119.438 119.438 122.641 -3.203 RESID 11 (Y): HA 4.507 4.507 4.337 0.170 RESID 11 (Y): C 175.939 175.939 176.718 -0.779 RESID 11 (Y): CA 58.297 58.297 58.742 -0.445 RESID 11 (Y): CB 38.967 38.967 39.152 -0.185 RESID 11 (Y): H 7.849 7.849 7.618 0.231 RESID 12 (G): N 109.685 109.685 107.908 1.777 RESID 12 (G): C 174.099 174.099 173.848 0.251 RESID 12 (G): CA 45.545 45.545 45.386 0.159 RESID 12 (G): H 7.792 7.792 8.454 -0.662 RESID 13 (A): N 123.072 123.072 124.061 -0.989 RESID 13 (A): HA 4.275 4.275 4.197 0.078 RESID 13 (A): C 177.669 177.669 176.940 0.729 RESID 13 (A): CA 52.970 52.970 52.310 0.660 RESID 13 (A): CB 19.290 19.290 17.932 1.358 RESID 13 (A): H 7.880 7.880 8.126 -0.246 RESID 14 (D): N 117.540 117.540 119.904 -2.364 RESID 14 (D): HA 4.649 4.649 4.611 0.038 RESID 14 (D): C 175.649 175.649 175.516 0.133 RESID 14 (D): CA 53.964 53.964 54.292 -0.328 RESID 14 (D): CB 39.683 39.683 39.518 0.165 RESID 14 (D): H 8.281 8.281 8.701 -0.420 RESID 15 (N): N 118.400 118.400 117.799 0.601 RESID 15 (N): HA 4.686 4.686 4.900 -0.214 RESID 15 (N): C 175.351 175.351 175.418 -0.067 RESID 15 (N): CA 53.608 53.608 53.474 0.134 RESID 15 (N): CB 38.942 38.942 40.574 -1.632 RESID 15 (N): H 8.137 8.137 7.810 0.327 RESID 16 (Q): N 120.072 120.072 118.638 1.434 RESID 16 (Q): HA 4.360 4.360 4.334 0.026 RESID 16 (Q): C 176.206 176.206 174.967 1.239 RESID 16 (Q): CA 56.402 56.402 56.456 -0.054 RESID 16 (Q): CB 29.169 29.169 26.572 2.597 RESID 16 (Q): H 8.284 8.284 8.678 -0.394 RESID 17 (S): N 116.112 116.112 118.090 -1.978 RESID 17 (S): HA 4.440 4.440 4.561 -0.121 RESID 17 (S): C 174.568 174.568 172.671 1.897 RESID 17 (S): CA 58.911 58.911 57.466 1.445 RESID 17 (S): CB 63.897 63.897 64.622 -0.725 RESID 17 (S): H 8.211 8.211 8.042 0.169 RESID 18 (E): N 121.378 121.378 121.190 0.188 RESID 18 (E): HA 4.379 4.379 3.960 0.419 RESID 18 (E): C 175.934 175.934 174.773 1.161 RESID 18 (E): CA 56.406 56.406 56.913 -0.507 RESID 18 (E): CB 29.133 29.133 29.502 -0.369 RESID 18 (E): H 8.262 8.262 8.482 -0.220 RESID 19 (C): N 119.418 119.418 120.778 -1.360 RESID 19 (C): HA 4.444 4.444 4.743 -0.299 RESID 19 (C): C 174.568 174.568 173.839 0.729 RESID 19 (C): CA 58.839 58.839 59.389 -0.550 RESID 19 (C): CB 27.973 27.973 28.389 -0.416 RESID 19 (C): H 8.182 8.182 8.658 -0.476 RESID 20 (E): N 122.737 122.737 120.919 1.818 RESID 20 (E): HA 4.307 4.307 4.318 -0.011 RESID 20 (E): C 176.083 176.083 176.898 -0.815 RESID 20 (E): CA 56.540 56.540 56.717 -0.177 RESID 20 (E): CB 28.866 28.866 30.189 -1.323 RESID 20 (E): H 8.303 8.303 8.141 0.162 RESID 21 (Y): N 119.549 119.549 119.800 -0.251 RESID 21 (Y): HA 4.474 4.474 4.392 0.082 RESID 21 (Y): C 175.826 175.826 175.420 0.406 RESID 21 (Y): CA 58.671 58.671 58.786 -0.115 RESID 21 (Y): CB 38.589 38.589 37.013 1.577 RESID 21 (Y): H 7.888 7.888 8.450 -0.562 RESID 22 (T): N 112.218 112.218 114.425 -2.207 RESID 22 (T): HA 4.163 4.163 2.694 1.469 RESID 22 (T): C 174.737 174.737 174.281 0.456 RESID 22 (T): CA 62.778 62.778 63.637 -0.859 RESID 22 (T): CB 69.531 69.531 68.475 1.056 RESID 22 (T): H 7.683 7.683 7.410 0.273 RESID 23 (D): N 121.090 121.090 120.660 0.430 RESID 23 (D): HA 4.711 4.711 4.652 0.059 RESID 23 (D): C 176.279 176.279 176.746 -0.467 RESID 23 (D): CA 54.110 54.110 52.868 1.242 RESID 23 (D): CB 39.338 39.338 40.664 -1.326 RESID 23 (D): H 8.059 8.059 7.773 0.286 RESID 24 (W): N 121.546 121.546 120.621 0.925 RESID 24 (W): HA 4.486 4.486 4.327 0.159 RESID 24 (W): C 177.051 177.051 176.933 0.118 RESID 24 (W): CA 58.828 58.828 58.016 0.812 RESID 24 (W): CB 29.068 29.068 27.627 1.441 RESID 24 (W): H 7.888 7.888 6.688 1.200 RESID 25 (K): N 120.106 120.106 121.068 -0.962 RESID 25 (K): HA 3.990 3.990 3.978 0.012 RESID 25 (K): C 176.764 176.764 178.267 -1.503 RESID 25 (K): CA 57.722 57.722 58.376 -0.654 RESID 25 (K): CB 32.301 32.301 32.152 0.149 RESID 25 (K): H 7.620 7.620 8.406 -0.786 RESID 26 (S): N 114.114 114.114 112.729 1.385 RESID 26 (S): HA 4.471 4.471 4.298 0.173 RESID 26 (S): C 175.124 175.124 173.984 1.140 RESID 26 (S): CA 58.757 58.757 58.813 -0.056 RESID 26 (S): CB 63.812 63.812 62.331 1.481 RESID 26 (S): H 7.796 7.796 8.714 -0.918 RESID 27 (S): N 116.655 116.655 108.966 7.689 RESID 27 (S): HA 4.386 4.386 4.208 0.178 RESID 27 (S): C 175.505 175.505 175.563 -0.058 RESID 27 (S): CA 59.611 59.611 59.606 0.005 RESID 27 (S): CB 64.117 64.117 61.932 2.185 RESID 27 (S): H 8.046 8.046 8.583 -0.537 RESID 28 (G): N 111.049 111.049 109.605 1.444 RESID 28 (G): C 174.495 174.495 174.285 0.210 RESID 28 (G): CA 46.121 46.121 45.425 0.696 RESID 28 (G): H 8.304 8.304 8.273 0.031 RESID 29 (A): N 121.693 121.693 122.741 -1.048 RESID 29 (A): HA 4.349 4.349 4.584 -0.235 RESID 29 (A): C 177.695 177.695 176.906 0.789 RESID 29 (A): CA 53.111 53.111 52.188 0.923 RESID 29 (A): CB 19.964 19.964 18.767 1.196 RESID 29 (A): H 7.941 7.941 8.240 -0.299 RESID 30 (L): N 117.996 117.996 117.494 0.502 RESID 30 (L): HA 4.182 4.182 4.433 -0.251 RESID 30 (L): C 177.484 177.484 178.450 -0.966 RESID 30 (L): CA 57.970 57.970 55.722 2.248 RESID 30 (L): CB 42.422 42.422 42.834 -0.412 RESID 30 (L): H 7.968 7.968 7.390 0.578 RESID 31 (I): N 117.106 117.106 121.578 -4.472 RESID 31 (I): HA 3.939 3.939 4.064 -0.125 RESID 31 (I): C 174.998 174.998 174.883 0.115 RESID 31 (I): CA 65.922 65.922 64.540 1.382 RESID 31 (I): CB 35.108 35.108 35.494 -0.386 RESID 31 (I): H 8.027 8.027 7.985 0.042 RESID 32 (P): HA 4.284 4.284 4.303 -0.019 RESID 32 (P): C 178.663 178.663 177.783 0.880 RESID 32 (P): CA 65.993 65.993 65.242 0.751 RESID 32 (P): CB 31.056 31.056 31.089 -0.033 RESID 33 (A): N 119.031 119.031 118.432 0.599 RESID 33 (A): HA 4.166 4.166 4.216 -0.050 RESID 33 (A): C 178.942 178.942 178.796 0.146 RESID 33 (A): CA 55.540 55.540 54.344 1.196 RESID 33 (A): CB 18.485 18.485 18.772 -0.287 RESID 33 (A): H 7.580 7.580 7.597 -0.017 RESID 34 (I): N 117.923 117.923 117.062 0.861 RESID 34 (I): HA 3.699 3.699 3.968 -0.269 RESID 34 (I): C 177.833 177.833 176.232 1.601 RESID 34 (I): CA 65.112 65.112 62.864 2.248 RESID 34 (I): CB 37.351 37.351 37.616 -0.265 RESID 34 (I): H 8.234 8.234 7.500 0.734 RESID 35 (Y): N 118.746 118.746 120.129 -1.383 RESID 35 (Y): HA 4.115 4.115 4.438 -0.323 RESID 35 (Y): C 178.044 178.044 176.252 1.792 RESID 35 (Y): CA 61.758 61.758 60.910 0.848 RESID 35 (Y): CB 38.015 38.015 38.977 -0.962 RESID 35 (Y): H 8.355 8.355 7.408 0.947 RESID 36 (M): N 117.813 117.813 117.500 0.313 RESID 36 (M): HA 4.281 4.281 4.339 -0.058 RESID 36 (M): C 178.139 178.139 178.110 0.029 RESID 36 (M): CA 58.482 58.482 58.072 0.410 RESID 36 (M): CB 31.716 31.716 33.376 -1.659 RESID 36 (M): H 8.107 8.107 7.706 0.401 RESID 37 (L): N 120.311 120.311 120.609 -0.298 RESID 37 (L): HA 4.075 4.075 4.129 -0.054 RESID 37 (L): C 178.399 178.399 177.458 0.941 RESID 37 (L): CA 58.470 58.470 57.736 0.734 RESID 37 (L): CB 41.953 41.953 41.083 0.870 RESID 37 (L): H 8.229 8.229 7.748 0.481 RESID 38 (V): N 118.080 118.080 116.162 1.918 RESID 38 (V): HA 3.525 3.525 4.127 -0.602 RESID 38 (V): C 178.139 178.139 176.799 1.340 RESID 38 (V): CA 67.152 67.152 63.624 3.528 RESID 38 (V): CB 31.450 31.450 32.458 -1.008 RESID 38 (V): H 8.363 8.363 7.437 0.926 RESID 39 (F): N 120.151 120.151 119.557 0.594 RESID 39 (F): HA 4.223 4.223 4.387 -0.164 RESID 39 (F): C 178.544 178.544 177.640 0.904 RESID 39 (F): CA 61.326 61.326 61.194 0.132 RESID 39 (F): CB 38.916 38.916 39.219 -0.303 RESID 39 (F): H 8.306 8.306 8.227 0.079 RESID 40 (L): N 121.004 121.004 119.677 1.327 RESID 40 (L): HA 4.023 4.023 4.116 -0.093 RESID 40 (L): C 179.704 179.704 179.334 0.370 RESID 40 (L): CA 57.938 57.938 57.838 0.100 RESID 40 (L): CB 42.292 42.292 41.093 1.199 RESID 40 (L): H 8.567 8.567 7.806 0.761 RESID 41 (L): N 119.593 119.593 117.558 2.035 RESID 41 (L): HA 4.061 4.061 4.061 -0.000 RESID 41 (L): C 178.966 178.966 177.621 1.345 RESID 41 (L): CA 57.696 57.696 56.717 0.979 RESID 41 (L): CB 41.792 41.792 42.149 -0.357 RESID 41 (L): H 8.503 8.503 8.123 0.380 RESID 42 (G): N 105.838 105.838 103.045 2.793 RESID 42 (G): C 175.587 175.587 173.350 2.237 RESID 42 (G): CA 46.570 46.570 45.265 1.305 RESID 42 (G): H 8.355 8.355 7.991 0.364 RESID 43 (T): N 112.333 112.333 115.634 -3.301 RESID 43 (T): HA 4.290 4.290 4.510 -0.220 RESID 43 (T): C 175.765 175.765 175.312 0.453 RESID 43 (T): CA 63.680 63.680 63.442 0.238 RESID 43 (T): CB 69.626 69.626 69.644 -0.018 RESID 43 (T): H 7.895 7.895 8.313 -0.418 RESID 44 (T): N 112.041 112.041 117.081 -5.040 RESID 44 (T): HA 4.388 4.388 4.457 -0.069 RESID 44 (T): C 175.555 175.555 175.364 0.191 RESID 44 (T): CA 62.732 62.732 62.601 0.131 RESID 44 (T): CB 70.240 70.240 69.347 0.893 RESID 44 (T): H 7.684 7.684 8.148 -0.464 RESID 45 (G): N 109.756 109.756 110.090 -0.334 RESID 45 (G): C 174.948 174.948 174.571 0.377 RESID 45 (G): CA 46.352 46.352 45.238 1.114 RESID 45 (G): H 8.058 8.058 8.086 -0.028 RESID 46 (N): N 117.561 117.561 120.040 -2.479 RESID 46 (N): HA 4.845 4.845 4.387 0.458 RESID 46 (N): C 175.853 175.853 176.446 -0.593 RESID 46 (N): CA 54.092 54.092 56.163 -2.071 RESID 46 (N): CB 39.513 39.513 38.661 0.852 RESID 46 (N): H 8.202 8.202 8.614 -0.412 RESID 47 (G): N 108.715 108.715 106.791 1.924 RESID 47 (G): C 174.431 174.431 175.775 -1.344 RESID 47 (G): CA 47.161 47.161 45.069 2.091 RESID 47 (G): H 8.600 8.600 8.513 0.087 RESID 48 (L): N 120.089 120.089 123.119 -3.030 RESID 48 (L): HA 4.319 4.319 4.282 0.037 RESID 48 (L): C 179.243 179.243 178.283 0.960 RESID 48 (L): CA 57.316 57.316 57.570 -0.254 RESID 48 (L): CB 41.838 41.838 42.063 -0.225 RESID 48 (L): H 8.003 8.003 7.836 0.167 RESID 49 (V): N 120.573 120.573 117.886 2.687 RESID 49 (V): HA 3.821 3.821 3.786 0.035 RESID 49 (V): C 177.520 177.520 178.494 -0.974 RESID 49 (V): CA 66.062 66.062 66.331 -0.269 RESID 49 (V): CB 31.488 31.488 31.188 0.300 RESID 49 (V): H 7.910 7.910 8.193 -0.283 RESID 50 (L): N 119.718 119.718 119.526 0.192 RESID 50 (L): HA 4.027 4.027 4.372 -0.345 RESID 50 (L): C 178.169 178.169 178.439 -0.270 RESID 50 (L): CA 58.052 58.052 57.601 0.451 RESID 50 (L): CB 41.741 41.741 41.914 -0.173 RESID 50 (L): H 7.860 7.860 7.216 0.644 RESID 51 (W): N 118.071 118.071 121.382 -3.311 RESID 51 (W): HA 4.542 4.542 4.597 -0.055 RESID 51 (W): C 177.296 177.296 177.705 -0.409 RESID 51 (W): CA 59.918 59.918 60.075 -0.157 RESID 51 (W): CB 29.975 29.975 29.032 0.943 RESID 51 (W): H 8.109 8.109 8.355 -0.246 RESID 52 (T): N 113.243 113.243 115.172 -1.929 RESID 52 (T): HA 3.773 3.773 3.590 0.183 RESID 52 (T): C 176.402 176.402 176.204 0.198 RESID 52 (T): CA 66.690 66.690 65.069 1.621 RESID 52 (T): CB 68.921 68.921 68.739 0.182 RESID 52 (T): H 8.072 8.072 7.922 0.150 RESID 53 (V): N 120.307 120.307 121.637 -1.330 RESID 53 (V): HA 3.663 3.663 3.608 0.055 RESID 53 (V): C 177.362 177.362 177.580 -0.218 RESID 53 (V): CA 66.292 66.292 67.173 -0.881 RESID 53 (V): CB 31.717 31.717 31.505 0.212 RESID 53 (V): H 8.006 8.006 7.448 0.558 RESID 54 (F): N 119.041 119.041 118.189 0.852 RESID 54 (F): HA 4.228 4.228 4.142 0.086 RESID 54 (F): C 177.476 177.476 175.839 1.637 RESID 54 (F): CA 60.892 60.892 60.235 0.657 RESID 54 (F): CB 38.596 38.596 38.691 -0.095 RESID 54 (F): H 8.143 8.143 7.791 0.352 RESID 55 (R): N 117.543 117.543 118.860 -1.317 RESID 55 (R): HA 3.863 3.863 3.115 0.748 RESID 55 (R): C 177.832 177.832 178.209 -0.377 RESID 55 (R): CA 57.706 57.706 57.444 0.262 RESID 55 (R): CB 29.476 29.476 29.566 -0.090 RESID 55 (R): H 8.112 8.112 6.794 1.318 RESID 56 (K): N 118.390 118.390 118.138 0.252 RESID 56 (K): HA 4.163 4.163 3.912 0.251 RESID 56 (K): C 177.400 177.400 179.122 -1.722 RESID 56 (K): CA 57.710 57.710 58.838 -1.128 RESID 56 (K): CB 32.779 32.779 31.824 0.955 RESID 56 (K): H 7.789 7.789 8.139 -0.350 RESID 57 (K): N 118.190 118.190 118.405 -0.215 RESID 57 (K): HA 4.259 4.259 4.336 -0.077 RESID 57 (K): C 176.791 176.791 176.682 0.109 RESID 57 (K): CA 56.425 56.425 56.304 0.121 RESID 57 (K): CB 32.823 32.823 30.850 1.973 RESID 57 (K): H 7.821 7.821 7.470 0.351 RESID 58 (G): N 107.289 107.289 107.817 -0.528 RESID 58 (G): C 173.607 173.607 174.642 -1.035 RESID 58 (G): CA 45.474 45.474 45.314 0.160 RESID 58 (G): H 7.927 7.927 7.976 -0.049 RESID 59 (H): N 116.847 116.847 119.159 -2.312 RESID 59 (H): HA 4.693 4.693 4.601 0.092 RESID 59 (H): C 174.153 174.153 175.550 -1.397 RESID 59 (H): CA 55.158 55.158 56.761 -1.603 RESID 59 (H): CB 28.915 28.915 30.192 -1.277 RESID 59 (H): H 8.120 8.120 8.045 0.075 RESID 60 (H): N 118.028 118.028 119.894 -1.866 RESID 60 (H): HA 4.692 4.692 4.385 0.307 RESID 60 (H): C 173.987 173.987 173.695 0.292 RESID 60 (H): CA 55.508 55.508 55.968 -0.460 RESID 60 (H): CB 28.825 28.825 28.475 0.350 RESID 60 (H): H 8.328 8.328 8.486 -0.158 RESID 61 (H): N 118.101 118.101 122.283 -4.182 RESID 61 (H): HA 4.690 4.690 4.358 0.332 RESID 61 (H): C 174.032 174.032 175.167 -1.135 RESID 61 (H): CA 55.718 55.718 55.873 -0.155 RESID 61 (H): CB 28.895 28.895 30.756 -1.861 RESID 61 (H): H 8.351 8.351 8.439 -0.088 RESID 62 (H): N 118.704 118.704 118.543 0.161 RESID 62 (H): HA 4.701 4.701 4.266 0.435 RESID 62 (H): C 173.803 173.803 174.729 -0.926 RESID 62 (H): CA 55.604 55.604 56.185 -0.581 RESID 62 (H): CB 29.163 29.163 30.076 -0.913 RESID 62 (H): H 8.381 8.381 8.266 0.115 RESID 63 (H): N 118.853 118.853 118.044 0.809 RESID 63 (H): HA 4.681 4.681 4.386 0.295 RESID 63 (H): C 173.576 173.576 174.694 -1.118 RESID 63 (H): CA 55.698 55.698 57.308 -1.610 RESID 63 (H): CB 29.133 29.133 30.063 -0.930 RESID 63 (H): H 8.299 8.299 8.578 -0.279 N HA C CA CB H RESID 3 (E): 2.502 -0.010 0.756 0.074 -1.111 0.404 RESID 4 (G): -2.785 ----- 0.544 0.826 ----- -0.137 RESID 5 (G): -2.820 ----- 0.182 0.083 ----- -0.036 RESID 6 (D): -5.326 0.085 1.460 0.821 -3.872 0.531 RESID 7 (F): -1.274 -0.161 1.192 0.867 -1.952 -0.197 RESID 8 (D): -4.720 -0.263 0.766 -0.399 -2.428 -0.250 RESID 9 (N): -1.763 -0.122 1.170 0.653 -0.424 -0.023 RESID 10 (Y): -2.166 0.513 -0.733 0.072 0.549 -0.422 RESID 11 (Y): -3.203 0.170 -0.779 -0.445 -0.185 0.231 RESID 12 (G): 1.777 ----- 0.251 0.159 ----- -0.662 RESID 13 (A): -0.989 0.078 0.729 0.660 1.358 -0.246 RESID 14 (D): -2.364 0.038 0.133 -0.328 0.165 -0.420 RESID 15 (N): 0.601 -0.214 -0.067 0.134 -1.632 0.327 RESID 16 (Q): 1.434 0.026 1.239 -0.054 2.597 -0.394 RESID 17 (S): -1.978 -0.121 1.897 1.445 -0.725 0.169 RESID 18 (E): 0.188 0.419 1.161 -0.507 -0.369 -0.220 RESID 19 (C): -1.360 -0.299 0.729 -0.550 -0.416 -0.476 RESID 20 (E): 1.818 -0.011 -0.815 -0.177 -1.323 0.162 RESID 21 (Y): -0.251 0.082 0.406 -0.115 1.577 -0.562 RESID 22 (T): -2.207 1.469 0.456 -0.859 1.056 0.273 RESID 23 (D): 0.430 0.059 -0.467 1.242 -1.326 0.286 RESID 24 (W): 0.925 0.159 0.118 0.812 1.441 1.200 RESID 25 (K): -0.962 0.012 -1.503 -0.654 0.149 -0.786 RESID 26 (S): 1.385 0.173 1.140 -0.056 1.481 -0.918 RESID 27 (S): 7.689 0.178 -0.058 0.005 2.185 -0.537 RESID 28 (G): 1.444 ----- 0.210 0.696 ----- 0.031 RESID 29 (A): -1.048 -0.235 0.789 0.923 1.196 -0.299 RESID 30 (L): 0.502 -0.251 -0.966 2.248 -0.412 0.578 RESID 31 (I): -4.472 -0.125 0.115 1.382 -0.386 0.042 RESID 32 (P): ----- -0.019 0.880 0.751 -0.033 ----- RESID 33 (A): 0.599 -0.050 0.146 1.196 -0.287 -0.017 RESID 34 (I): 0.861 -0.269 1.601 2.248 -0.265 0.734 RESID 35 (Y): -1.383 -0.323 1.792 0.848 -0.962 0.947 RESID 36 (M): 0.313 -0.058 0.029 0.410 -1.659 0.401 RESID 37 (L): -0.298 -0.054 0.941 0.734 0.870 0.481 RESID 38 (V): 1.918 -0.602 1.340 3.528 -1.008 0.926 RESID 39 (F): 0.594 -0.164 0.904 0.132 -0.303 0.079 RESID 40 (L): 1.327 -0.093 0.370 0.100 1.199 0.761 RESID 41 (L): 2.035 -0.000 1.345 0.979 -0.357 0.380 RESID 42 (G): 2.793 ----- 2.237 1.305 ----- 0.364 RESID 43 (T): -3.301 -0.220 0.453 0.238 -0.018 -0.418 RESID 44 (T): -5.040 -0.069 0.191 0.131 0.893 -0.464 RESID 45 (G): -0.334 ----- 0.377 1.114 ----- -0.028 RESID 46 (N): -2.479 0.458 -0.593 -2.071 0.852 -0.412 RESID 47 (G): 1.924 ----- -1.344 2.091 ----- 0.087 RESID 48 (L): -3.030 0.037 0.960 -0.254 -0.225 0.167 RESID 49 (V): 2.687 0.035 -0.974 -0.269 0.300 -0.283 RESID 50 (L): 0.192 -0.345 -0.270 0.451 -0.173 0.644 RESID 51 (W): -3.311 -0.055 -0.409 -0.157 0.943 -0.246 RESID 52 (T): -1.929 0.183 0.198 1.621 0.182 0.150 RESID 53 (V): -1.330 0.055 -0.218 -0.881 0.212 0.558 RESID 54 (F): 0.852 0.086 1.637 0.657 -0.095 0.352 RESID 55 (R): -1.317 0.748 -0.377 0.262 -0.090 1.318 RESID 56 (K): 0.252 0.251 -1.722 -1.128 0.955 -0.350 RESID 57 (K): -0.215 -0.077 0.109 0.121 1.973 0.351 RESID 58 (G): -0.528 ----- -1.035 0.160 ----- -0.049 RESID 59 (H): -2.312 0.092 -1.397 -1.603 -1.277 0.075 RESID 60 (H): -1.866 0.307 0.292 -0.460 0.350 -0.158 RESID 61 (H): -4.182 0.332 -1.135 -0.155 -1.861 -0.088 RESID 62 (H): 0.161 0.435 -0.926 -0.581 -0.913 0.115 RESID 63 (H): 0.809 0.295 -1.118 -1.610 -0.930 -0.279 DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 61 Average Difference: 0.527 +/- 2.323 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 64 Average Difference: -0.039 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 62 Average Difference: -0.232 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 62 Average Difference: -0.283 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 54 Average Difference: 0.072 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 61 Average Difference: -0.058 +/- 0.470 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 120.449 2.313 RESID 2 (E): HA 4.438 4.438 4.516 -0.078 RESID 2 (E): C 175.581 175.581 175.021 0.560 RESID 2 (E): CA 56.360 56.360 56.562 -0.202 RESID 2 (E): CB 29.582 29.582 30.037 -0.455 RESID 2 (E): H 8.628 8.628 8.424 0.204 RESID 3 (E): N 121.071 121.071 123.456 -2.385 RESID 3 (E): HA 4.381 4.381 4.511 -0.130 RESID 3 (E): C 176.457 176.457 176.292 0.165 RESID 3 (E): CA 56.348 56.348 56.818 -0.470 RESID 3 (E): CB 29.199 29.199 29.467 -0.268 RESID 3 (E): H 8.393 8.393 8.701 -0.308 RESID 4 (G): N 109.717 109.717 109.655 0.062 RESID 4 (G): C 174.677 174.677 174.697 -0.020 RESID 4 (G): CA 45.641 45.641 44.473 1.168 RESID 4 (G): H 8.377 8.377 8.539 -0.162 RESID 5 (G): N 108.373 108.373 107.494 0.879 RESID 5 (G): C 174.047 174.047 174.050 -0.003 RESID 5 (G): CA 45.572 45.572 44.269 1.303 RESID 5 (G): H 8.115 8.115 7.801 0.314 RESID 6 (D): N 118.996 118.996 118.644 0.352 RESID 6 (D): HA 4.649 4.649 4.108 0.541 RESID 6 (D): C 175.903 175.903 174.516 1.387 RESID 6 (D): CA 54.045 54.045 54.041 0.004 RESID 6 (D): CB 39.344 39.344 40.696 -1.352 RESID 6 (D): H 8.166 8.166 7.968 0.198 RESID 7 (F): N 119.750 119.750 121.935 -2.185 RESID 7 (F): HA 4.550 4.550 4.438 0.112 RESID 7 (F): C 175.919 175.919 175.713 0.206 RESID 7 (F): CA 58.932 58.932 57.448 1.484 RESID 7 (F): CB 39.180 39.180 39.329 -0.149 RESID 7 (F): H 8.151 8.151 7.487 0.664 RESID 8 (D): N 118.526 118.526 119.532 -1.006 RESID 8 (D): HA 4.498 4.498 4.268 0.230 RESID 8 (D): C 175.787 175.787 174.578 1.209 RESID 8 (D): CA 54.635 54.635 53.956 0.679 RESID 8 (D): CB 39.203 39.203 40.786 -1.583 RESID 8 (D): H 8.161 8.161 8.376 -0.215 RESID 9 (N): N 117.291 117.291 119.263 -1.972 RESID 9 (N): HA 4.571 4.571 4.598 -0.027 RESID 9 (N): C 175.142 175.142 173.841 1.301 RESID 9 (N): CA 53.934 53.934 52.996 0.938 RESID 9 (N): CB 38.792 38.792 38.552 0.240 RESID 9 (N): H 8.013 8.013 7.776 0.237 RESID 10 (Y): N 119.112 119.112 120.642 -1.530 RESID 10 (Y): HA 4.446 4.446 4.266 0.180 RESID 10 (Y): C 175.513 175.513 176.415 -0.902 RESID 10 (Y): CA 58.974 58.974 58.491 0.483 RESID 10 (Y): CB 38.883 38.883 36.348 2.535 RESID 10 (Y): H 7.848 7.848 7.346 0.502 RESID 11 (Y): N 119.438 119.438 124.618 -5.180 RESID 11 (Y): HA 4.507 4.507 4.242 0.265 RESID 11 (Y): C 175.939 175.939 177.532 -1.593 RESID 11 (Y): CA 58.297 58.297 59.450 -1.153 RESID 11 (Y): CB 38.967 38.967 39.330 -0.363 RESID 11 (Y): H 7.849 7.849 8.232 -0.383 RESID 12 (G): N 109.685 109.685 106.824 2.861 RESID 12 (G): C 174.099 174.099 172.635 1.464 RESID 12 (G): CA 45.545 45.545 45.475 0.070 RESID 12 (G): H 7.792 7.792 8.900 -1.108 RESID 13 (A): N 123.072 123.072 124.701 -1.629 RESID 13 (A): HA 4.275 4.275 4.457 -0.182 RESID 13 (A): C 177.669 177.669 175.870 1.799 RESID 13 (A): CA 52.970 52.970 52.272 0.698 RESID 13 (A): CB 19.290 19.290 19.820 -0.530 RESID 13 (A): H 7.880 7.880 8.213 -0.333 RESID 14 (D): N 117.540 117.540 120.841 -3.301 RESID 14 (D): HA 4.649 4.649 4.718 -0.069 RESID 14 (D): C 175.649 175.649 175.253 0.396 RESID 14 (D): CA 53.964 53.964 54.282 -0.318 RESID 14 (D): CB 39.683 39.683 38.993 0.690 RESID 14 (D): H 8.281 8.281 8.716 -0.435 RESID 15 (N): N 118.400 118.400 118.026 0.374 RESID 15 (N): HA 4.686 4.686 4.791 -0.105 RESID 15 (N): C 175.351 175.351 174.679 0.672 RESID 15 (N): CA 53.608 53.608 53.651 -0.043 RESID 15 (N): CB 38.942 38.942 40.126 -1.184 RESID 15 (N): H 8.137 8.137 8.026 0.111 RESID 16 (Q): N 120.072 120.072 119.346 0.726 RESID 16 (Q): HA 4.360 4.360 4.477 -0.117 RESID 16 (Q): C 176.206 176.206 174.550 1.656 RESID 16 (Q): CA 56.402 56.402 54.996 1.406 RESID 16 (Q): CB 29.169 29.169 26.948 2.221 RESID 16 (Q): H 8.284 8.284 8.300 -0.016 RESID 17 (S): N 116.112 116.112 117.891 -1.779 RESID 17 (S): HA 4.440 4.440 4.516 -0.076 RESID 17 (S): C 174.568 174.568 173.988 0.580 RESID 17 (S): CA 58.911 58.911 58.932 -0.021 RESID 17 (S): CB 63.897 63.897 63.727 0.170 RESID 17 (S): H 8.211 8.211 8.019 0.192 RESID 18 (E): N 121.378 121.378 126.727 -5.349 RESID 18 (E): HA 4.379 4.379 4.660 -0.281 RESID 18 (E): C 175.934 175.934 175.101 0.833 RESID 18 (E): CA 56.406 56.406 55.757 0.649 RESID 18 (E): CB 29.133 29.133 30.673 -1.540 RESID 18 (E): H 8.262 8.262 8.497 -0.235 RESID 19 (C): N 119.418 119.418 117.330 2.088 RESID 19 (C): HA 4.444 4.444 4.571 -0.127 RESID 19 (C): C 174.568 174.568 173.442 1.126 RESID 19 (C): CA 58.839 58.839 58.596 0.243 RESID 19 (C): CB 27.973 27.973 30.388 -2.415 RESID 19 (C): H 8.182 8.182 7.998 0.183 RESID 20 (E): N 122.737 122.737 118.428 4.309 RESID 20 (E): HA 4.307 4.307 3.972 0.335 RESID 20 (E): C 176.083 176.083 175.177 0.906 RESID 20 (E): CA 56.540 56.540 57.541 -1.001 RESID 20 (E): CB 28.866 28.866 29.529 -0.663 RESID 20 (E): H 8.303 8.303 8.642 -0.339 RESID 21 (Y): N 119.549 119.549 113.177 6.372 RESID 21 (Y): HA 4.474 4.474 4.418 0.056 RESID 21 (Y): C 175.826 175.826 173.797 2.029 RESID 21 (Y): CA 58.671 58.671 58.529 0.142 RESID 21 (Y): CB 38.589 38.589 38.267 0.322 RESID 21 (Y): H 7.888 7.888 7.947 -0.059 RESID 22 (T): N 112.218 112.218 112.627 -0.409 RESID 22 (T): HA 4.163 4.163 2.680 1.483 RESID 22 (T): C 174.737 174.737 173.650 1.087 RESID 22 (T): CA 62.778 62.778 62.681 0.097 RESID 22 (T): CB 69.531 69.531 68.709 0.822 RESID 22 (T): H 7.683 7.683 7.361 0.322 RESID 23 (D): N 121.090 121.090 119.614 1.476 RESID 23 (D): HA 4.711 4.711 4.521 0.190 RESID 23 (D): C 176.279 176.279 176.757 -0.478 RESID 23 (D): CA 54.110 54.110 53.219 0.891 RESID 23 (D): CB 39.338 39.338 39.246 0.092 RESID 23 (D): H 8.059 8.059 7.806 0.254 RESID 24 (W): N 121.546 121.546 120.332 1.214 RESID 24 (W): HA 4.486 4.486 4.341 0.145 RESID 24 (W): C 177.051 177.051 177.284 -0.233 RESID 24 (W): CA 58.828 58.828 57.812 1.016 RESID 24 (W): CB 29.068 29.068 27.826 1.242 RESID 24 (W): H 7.888 7.888 6.806 1.082 RESID 25 (K): N 120.106 120.106 120.910 -0.804 RESID 25 (K): HA 3.990 3.990 4.089 -0.099 RESID 25 (K): C 176.764 176.764 178.135 -1.371 RESID 25 (K): CA 57.722 57.722 57.875 -0.153 RESID 25 (K): CB 32.301 32.301 32.330 -0.029 RESID 25 (K): H 7.620 7.620 8.399 -0.779 RESID 26 (S): N 114.114 114.114 110.076 4.038 RESID 26 (S): HA 4.471 4.471 4.291 0.180 RESID 26 (S): C 175.124 175.124 173.927 1.197 RESID 26 (S): CA 58.757 58.757 59.348 -0.591 RESID 26 (S): CB 63.812 63.812 63.026 0.786 RESID 26 (S): H 7.796 7.796 8.857 -1.061 RESID 27 (S): N 116.655 116.655 112.784 3.871 RESID 27 (S): HA 4.386 4.386 4.479 -0.093 RESID 27 (S): C 175.505 175.505 175.046 0.459 RESID 27 (S): CA 59.611 59.611 58.785 0.826 RESID 27 (S): CB 64.117 64.117 63.738 0.379 RESID 27 (S): H 8.046 8.046 7.904 0.142 RESID 28 (G): N 111.049 111.049 110.136 0.913 RESID 28 (G): C 174.495 174.495 174.334 0.161 RESID 28 (G): CA 46.121 46.121 45.154 0.967 RESID 28 (G): H 8.304 8.304 8.306 -0.002 RESID 29 (A): N 121.693 121.693 121.891 -0.198 RESID 29 (A): HA 4.349 4.349 4.520 -0.171 RESID 29 (A): C 177.695 177.695 177.011 0.684 RESID 29 (A): CA 53.111 53.111 52.409 0.702 RESID 29 (A): CB 19.964 19.964 18.759 1.205 RESID 29 (A): H 7.941 7.941 7.787 0.154 RESID 30 (L): N 117.996 117.996 117.236 0.760 RESID 30 (L): HA 4.182 4.182 4.477 -0.295 RESID 30 (L): C 177.484 177.484 178.390 -0.906 RESID 30 (L): CA 57.970 57.970 55.772 2.198 RESID 30 (L): CB 42.422 42.422 43.014 -0.592 RESID 30 (L): H 7.968 7.968 7.524 0.444 RESID 31 (I): N 117.106 117.106 120.777 -3.671 RESID 31 (I): HA 3.939 3.939 4.169 -0.230 RESID 31 (I): C 174.998 174.998 174.812 0.186 RESID 31 (I): CA 65.922 65.922 64.633 1.289 RESID 31 (I): CB 35.108 35.108 35.435 -0.327 RESID 31 (I): H 8.027 8.027 7.619 0.408 RESID 32 (P): HA 4.284 4.284 4.223 0.061 RESID 32 (P): C 178.663 178.663 177.806 0.857 RESID 32 (P): CA 65.993 65.993 65.782 0.211 RESID 32 (P): CB 31.056 31.056 30.691 0.365 RESID 33 (A): N 119.031 119.031 118.373 0.658 RESID 33 (A): HA 4.166 4.166 4.153 0.013 RESID 33 (A): C 178.942 178.942 178.637 0.305 RESID 33 (A): CA 55.540 55.540 54.163 1.377 RESID 33 (A): CB 18.485 18.485 18.608 -0.123 RESID 33 (A): H 7.580 7.580 8.249 -0.669 RESID 34 (I): N 117.923 117.923 118.102 -0.179 RESID 34 (I): HA 3.699 3.699 3.970 -0.271 RESID 34 (I): C 177.833 177.833 176.842 0.991 RESID 34 (I): CA 65.112 65.112 62.165 2.947 RESID 34 (I): CB 37.351 37.351 37.875 -0.524 RESID 34 (I): H 8.234 8.234 7.553 0.681 RESID 35 (Y): N 118.746 118.746 118.638 0.108 RESID 35 (Y): HA 4.115 4.115 4.227 -0.112 RESID 35 (Y): C 178.044 178.044 177.843 0.201 RESID 35 (Y): CA 61.758 61.758 61.828 -0.070 RESID 35 (Y): CB 38.015 38.015 38.840 -0.825 RESID 35 (Y): H 8.355 8.355 7.838 0.517 RESID 36 (M): N 117.813 117.813 117.900 -0.087 RESID 36 (M): HA 4.281 4.281 4.243 0.038 RESID 36 (M): C 178.139 178.139 177.648 0.491 RESID 36 (M): CA 58.482 58.482 58.973 -0.491 RESID 36 (M): CB 31.716 31.716 32.962 -1.246 RESID 36 (M): H 8.107 8.107 7.786 0.321 RESID 37 (L): N 120.311 120.311 119.484 0.827 RESID 37 (L): HA 4.075 4.075 4.149 -0.074 RESID 37 (L): C 178.399 178.399 177.350 1.049 RESID 37 (L): CA 58.470 58.470 57.593 0.877 RESID 37 (L): CB 41.953 41.953 41.145 0.808 RESID 37 (L): H 8.229 8.229 7.850 0.379 RESID 38 (V): N 118.080 118.080 115.387 2.693 RESID 38 (V): HA 3.525 3.525 4.140 -0.615 RESID 38 (V): C 178.139 178.139 175.179 2.960 RESID 38 (V): CA 67.152 67.152 62.530 4.622 RESID 38 (V): CB 31.450 31.450 32.814 -1.364 RESID 38 (V): H 8.363 8.363 7.293 1.070 RESID 39 (F): N 120.151 120.151 120.935 -0.784 RESID 39 (F): HA 4.223 4.223 4.761 -0.538 RESID 39 (F): C 178.544 178.544 176.032 2.512 RESID 39 (F): CA 61.326 61.326 60.022 1.304 RESID 39 (F): CB 38.916 38.916 43.041 -4.125 RESID 39 (F): H 8.306 8.306 8.399 -0.093 RESID 40 (L): N 121.004 121.004 119.572 1.432 RESID 40 (L): HA 4.023 4.023 4.387 -0.364 RESID 40 (L): C 179.704 179.704 177.848 1.856 RESID 40 (L): CA 57.938 57.938 57.921 0.017 RESID 40 (L): CB 42.292 42.292 41.590 0.702 RESID 40 (L): H 8.567 8.567 8.202 0.365 RESID 41 (L): N 119.593 119.593 117.377 2.216 RESID 41 (L): HA 4.061 4.061 4.399 -0.338 RESID 41 (L): C 178.966 178.966 178.192 0.774 RESID 41 (L): CA 57.696 57.696 56.799 0.897 RESID 41 (L): CB 41.792 41.792 41.275 0.517 RESID 41 (L): H 8.503 8.503 7.690 0.813 RESID 42 (G): N 105.838 105.838 104.376 1.462 RESID 42 (G): C 175.587 175.587 174.180 1.407 RESID 42 (G): CA 46.570 46.570 45.812 0.758 RESID 42 (G): H 8.355 8.355 8.114 0.241 RESID 43 (T): N 112.333 112.333 110.804 1.529 RESID 43 (T): HA 4.290 4.290 4.593 -0.303 RESID 43 (T): C 175.765 175.765 173.784 1.981 RESID 43 (T): CA 63.680 63.680 61.214 2.466 RESID 43 (T): CB 69.626 69.626 68.591 1.035 RESID 43 (T): H 7.895 7.895 7.308 0.587 RESID 44 (T): N 112.041 112.041 116.233 -4.192 RESID 44 (T): HA 4.388 4.388 3.893 0.495 RESID 44 (T): C 175.555 175.555 174.777 0.778 RESID 44 (T): CA 62.732 62.732 65.480 -2.748 RESID 44 (T): CB 70.240 70.240 67.804 2.436 RESID 44 (T): H 7.684 7.684 8.355 -0.671 RESID 45 (G): N 109.756 109.756 109.371 0.385 RESID 45 (G): C 174.948 174.948 173.292 1.656 RESID 45 (G): CA 46.352 46.352 44.709 1.643 RESID 45 (G): H 8.058 8.058 8.461 -0.403 RESID 46 (N): N 117.561 117.561 119.374 -1.813 RESID 46 (N): HA 4.845 4.845 4.851 -0.006 RESID 46 (N): C 175.853 175.853 174.734 1.119 RESID 46 (N): CA 54.092 54.092 52.943 1.149 RESID 46 (N): CB 39.513 39.513 39.183 0.330 RESID 46 (N): H 8.202 8.202 7.607 0.595 RESID 47 (G): N 108.715 108.715 108.748 -0.033 RESID 47 (G): C 174.431 174.431 173.639 0.792 RESID 47 (G): CA 47.161 47.161 45.919 1.242 RESID 47 (G): H 8.600 8.600 8.664 -0.064 RESID 48 (L): N 120.089 120.089 119.910 0.179 RESID 48 (L): HA 4.319 4.319 4.758 -0.439 RESID 48 (L): C 179.243 179.243 177.216 2.027 RESID 48 (L): CA 57.316 57.316 55.237 2.079 RESID 48 (L): CB 41.838 41.838 42.926 -1.088 RESID 48 (L): H 8.003 8.003 7.853 0.150 RESID 49 (V): N 120.573 120.573 120.184 0.389 RESID 49 (V): HA 3.821 3.821 3.964 -0.143 RESID 49 (V): C 177.520 177.520 177.124 0.396 RESID 49 (V): CA 66.062 66.062 64.963 1.099 RESID 49 (V): CB 31.488 31.488 31.333 0.155 RESID 49 (V): H 7.910 7.910 8.075 -0.165 RESID 50 (L): N 119.718 119.718 115.242 4.476 RESID 50 (L): HA 4.027 4.027 4.688 -0.661 RESID 50 (L): C 178.169 178.169 177.459 0.710 RESID 50 (L): CA 58.052 58.052 55.175 2.877 RESID 50 (L): CB 41.741 41.741 40.150 1.591 RESID 50 (L): H 7.860 7.860 7.967 -0.107 RESID 51 (W): N 118.071 118.071 123.054 -4.983 RESID 51 (W): HA 4.542 4.542 4.846 -0.304 RESID 51 (W): C 177.296 177.296 177.009 0.287 RESID 51 (W): CA 59.918 59.918 59.864 0.055 RESID 51 (W): CB 29.975 29.975 30.651 -0.676 RESID 51 (W): H 8.109 8.109 7.628 0.481 RESID 52 (T): N 113.243 113.243 117.047 -3.804 RESID 52 (T): HA 3.773 3.773 3.924 -0.151 RESID 52 (T): C 176.402 176.402 176.342 0.060 RESID 52 (T): CA 66.690 66.690 67.376 -0.686 RESID 52 (T): CB 68.921 68.921 68.804 0.117 RESID 52 (T): H 8.072 8.072 7.711 0.361 RESID 53 (V): N 120.307 120.307 120.681 -0.374 RESID 53 (V): HA 3.663 3.663 3.645 0.018 RESID 53 (V): C 177.362 177.362 177.112 0.250 RESID 53 (V): CA 66.292 66.292 66.182 0.110 RESID 53 (V): CB 31.717 31.717 31.689 0.028 RESID 53 (V): H 8.006 8.006 7.758 0.248 RESID 54 (F): N 119.041 119.041 118.620 0.421 RESID 54 (F): HA 4.228 4.228 4.180 0.048 RESID 54 (F): C 177.476 177.476 175.968 1.508 RESID 54 (F): CA 60.892 60.892 59.821 1.071 RESID 54 (F): CB 38.596 38.596 39.050 -0.454 RESID 54 (F): H 8.143 8.143 7.370 0.773 RESID 55 (R): N 117.543 117.543 118.958 -1.415 RESID 55 (R): HA 3.863 3.863 2.983 0.880 RESID 55 (R): C 177.832 177.832 178.132 -0.300 RESID 55 (R): CA 57.706 57.706 57.475 0.231 RESID 55 (R): CB 29.476 29.476 29.541 -0.065 RESID 55 (R): H 8.112 8.112 6.940 1.172 RESID 56 (K): N 118.390 118.390 118.253 0.137 RESID 56 (K): HA 4.163 4.163 3.894 0.269 RESID 56 (K): C 177.400 177.400 179.071 -1.671 RESID 56 (K): CA 57.710 57.710 58.797 -1.087 RESID 56 (K): CB 32.779 32.779 32.230 0.549 RESID 56 (K): H 7.789 7.789 7.537 0.252 RESID 57 (K): N 118.190 118.190 120.011 -1.821 RESID 57 (K): HA 4.259 4.259 4.195 0.064 RESID 57 (K): C 176.791 176.791 176.000 0.791 RESID 57 (K): CA 56.425 56.425 56.220 0.205 RESID 57 (K): CB 32.823 32.823 30.864 1.959 RESID 57 (K): H 7.821 7.821 7.436 0.385 RESID 58 (G): N 107.289 107.289 109.112 -1.823 RESID 58 (G): C 173.607 173.607 174.274 -0.667 RESID 58 (G): CA 45.474 45.474 44.824 0.650 RESID 58 (G): H 7.927 7.927 8.408 -0.481 RESID 59 (H): N 116.847 116.847 125.111 -8.264 RESID 59 (H): HA 4.693 4.693 4.515 0.178 RESID 59 (H): C 174.153 174.153 175.820 -1.667 RESID 59 (H): CA 55.158 55.158 56.838 -1.680 RESID 59 (H): CB 28.915 28.915 31.217 -2.302 RESID 59 (H): H 8.120 8.120 8.221 -0.101 RESID 60 (H): N 118.028 118.028 119.998 -1.970 RESID 60 (H): HA 4.692 4.692 4.199 0.493 RESID 60 (H): C 173.987 173.987 174.176 -0.189 RESID 60 (H): CA 55.508 55.508 55.861 -0.353 RESID 60 (H): CB 28.825 28.825 29.087 -0.262 RESID 60 (H): H 8.328 8.328 8.485 -0.157 RESID 61 (H): N 118.101 118.101 118.771 -0.670 RESID 61 (H): HA 4.690 4.690 4.946 -0.256 RESID 61 (H): C 174.032 174.032 175.442 -1.410 RESID 61 (H): CA 55.718 55.718 54.873 0.845 RESID 61 (H): CB 28.895 28.895 29.673 -0.778 RESID 61 (H): H 8.351 8.351 7.701 0.650 RESID 62 (H): N 118.704 118.704 122.866 -4.162 RESID 62 (H): HA 4.701 4.701 4.425 0.276 RESID 62 (H): C 173.803 173.803 174.321 -0.518 RESID 62 (H): CA 55.604 55.604 56.089 -0.485 RESID 62 (H): CB 29.163 29.163 30.504 -1.341 RESID 62 (H): H 8.381 8.381 9.436 -1.055 RESID 63 (H): N 118.853 118.853 122.233 -3.380 RESID 63 (H): HA 4.681 4.681 4.271 0.410 RESID 63 (H): C 173.576 173.576 173.701 -0.125 RESID 63 (H): CA 55.698 55.698 55.005 0.693 RESID 63 (H): CB 29.133 29.133 30.017 -0.884 RESID 63 (H): H 8.299 8.299 8.950 -0.651 N HA C CA CB H RESID 3 (E): -2.385 -0.130 0.165 -0.470 -0.268 -0.308 RESID 4 (G): 0.062 ----- -0.020 1.168 ----- -0.162 RESID 5 (G): 0.879 ----- -0.003 1.303 ----- 0.314 RESID 6 (D): 0.352 0.541 1.387 0.004 -1.352 0.198 RESID 7 (F): -2.185 0.112 0.206 1.484 -0.149 0.664 RESID 8 (D): -1.006 0.230 1.209 0.679 -1.583 -0.215 RESID 9 (N): -1.972 -0.027 1.301 0.938 0.240 0.237 RESID 10 (Y): -1.530 0.180 -0.902 0.483 2.535 0.502 RESID 11 (Y): -5.180 0.265 -1.593 -1.153 -0.363 -0.383 RESID 12 (G): 2.861 ----- 1.464 0.070 ----- -1.108 RESID 13 (A): -1.629 -0.182 1.799 0.698 -0.530 -0.333 RESID 14 (D): -3.301 -0.069 0.396 -0.318 0.690 -0.435 RESID 15 (N): 0.374 -0.105 0.672 -0.043 -1.184 0.111 RESID 16 (Q): 0.726 -0.117 1.656 1.406 2.221 -0.016 RESID 17 (S): -1.779 -0.076 0.580 -0.021 0.170 0.192 RESID 18 (E): -5.349 -0.281 0.833 0.649 -1.540 -0.235 RESID 19 (C): 2.088 -0.127 1.126 0.243 -2.415 0.183 RESID 20 (E): 4.309 0.335 0.906 -1.001 -0.663 -0.339 RESID 21 (Y): 6.372 0.056 2.029 0.142 0.322 -0.059 RESID 22 (T): -0.409 1.483 1.087 0.097 0.822 0.322 RESID 23 (D): 1.476 0.190 -0.478 0.891 0.092 0.254 RESID 24 (W): 1.214 0.145 -0.233 1.016 1.242 1.082 RESID 25 (K): -0.804 -0.099 -1.371 -0.153 -0.029 -0.779 RESID 26 (S): 4.038 0.180 1.197 -0.591 0.786 -1.061 RESID 27 (S): 3.871 -0.093 0.459 0.826 0.379 0.142 RESID 28 (G): 0.913 ----- 0.161 0.967 ----- -0.002 RESID 29 (A): -0.198 -0.171 0.684 0.702 1.205 0.154 RESID 30 (L): 0.760 -0.295 -0.906 2.198 -0.592 0.444 RESID 31 (I): -3.671 -0.230 0.186 1.289 -0.327 0.408 RESID 32 (P): ----- 0.061 0.857 0.211 0.365 ----- RESID 33 (A): 0.658 0.013 0.305 1.377 -0.123 -0.669 RESID 34 (I): -0.179 -0.271 0.991 2.947 -0.524 0.681 RESID 35 (Y): 0.108 -0.112 0.201 -0.070 -0.825 0.517 RESID 36 (M): -0.087 0.038 0.491 -0.491 -1.246 0.321 RESID 37 (L): 0.827 -0.074 1.049 0.877 0.808 0.379 RESID 38 (V): 2.693 -0.615 2.960 4.622 -1.364 1.070 RESID 39 (F): -0.784 -0.538 2.512 1.304 -4.125 -0.093 RESID 40 (L): 1.432 -0.364 1.856 0.017 0.702 0.365 RESID 41 (L): 2.216 -0.338 0.774 0.897 0.517 0.813 RESID 42 (G): 1.462 ----- 1.407 0.758 ----- 0.241 RESID 43 (T): 1.529 -0.303 1.981 2.466 1.035 0.587 RESID 44 (T): -4.192 0.495 0.778 -2.748 2.436 -0.671 RESID 45 (G): 0.385 ----- 1.656 1.643 ----- -0.403 RESID 46 (N): -1.813 -0.006 1.119 1.149 0.330 0.595 RESID 47 (G): -0.033 ----- 0.792 1.242 ----- -0.064 RESID 48 (L): 0.179 -0.439 2.027 2.079 -1.088 0.150 RESID 49 (V): 0.389 -0.143 0.396 1.099 0.155 -0.165 RESID 50 (L): 4.476 -0.661 0.710 2.877 1.591 -0.107 RESID 51 (W): -4.983 -0.304 0.287 0.055 -0.676 0.481 RESID 52 (T): -3.804 -0.151 0.060 -0.686 0.117 0.361 RESID 53 (V): -0.374 0.018 0.250 0.110 0.028 0.248 RESID 54 (F): 0.421 0.048 1.508 1.071 -0.454 0.773 RESID 55 (R): -1.415 0.880 -0.300 0.231 -0.065 1.172 RESID 56 (K): 0.137 0.269 -1.671 -1.087 0.549 0.252 RESID 57 (K): -1.821 0.064 0.791 0.205 1.959 0.385 RESID 58 (G): -1.823 ----- -0.667 0.650 ----- -0.481 RESID 59 (H): -8.264 0.178 -1.667 -1.680 -2.302 -0.101 RESID 60 (H): -1.970 0.493 -0.189 -0.353 -0.262 -0.157 RESID 61 (H): -0.670 -0.256 -1.410 0.845 -0.778 0.650 RESID 62 (H): -4.162 0.276 -0.518 -0.485 -1.341 -1.055 RESID 63 (H): -3.380 0.410 -0.125 0.693 -0.884 -0.651 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 61 Average Difference: 0.355 +/- 2.655 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 64 Average Difference: -0.004 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 62 Average Difference: -0.545 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.271 ppm Count: 62 Average Difference: -0.567 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 54 Average Difference: 0.115 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 61 Average Difference: -0.089 +/- 0.511 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.178 1.584 RESID 2 (E): HA 4.438 4.438 4.491 -0.053 RESID 2 (E): C 175.581 175.581 175.714 -0.133 RESID 2 (E): CA 56.360 56.360 56.658 -0.298 RESID 2 (E): CB 29.582 29.582 29.610 -0.028 RESID 2 (E): H 8.628 8.628 8.645 -0.017 RESID 3 (E): N 121.071 121.071 119.473 1.598 RESID 3 (E): HA 4.381 4.381 4.507 -0.126 RESID 3 (E): C 176.457 176.457 176.128 0.329 RESID 3 (E): CA 56.348 56.348 56.492 -0.144 RESID 3 (E): CB 29.199 29.199 29.287 -0.088 RESID 3 (E): H 8.393 8.393 8.158 0.235 RESID 4 (G): N 109.717 109.717 108.222 1.495 RESID 4 (G): C 174.677 174.677 174.161 0.516 RESID 4 (G): CA 45.641 45.641 45.701 -0.060 RESID 4 (G): H 8.377 8.377 8.363 0.014 RESID 5 (G): N 108.373 108.373 109.094 -0.721 RESID 5 (G): C 174.047 174.047 172.222 1.825 RESID 5 (G): CA 45.572 45.572 44.836 0.736 RESID 5 (G): H 8.115 8.115 8.272 -0.157 RESID 6 (D): N 118.996 118.996 119.486 -0.490 RESID 6 (D): HA 4.649 4.649 5.182 -0.533 RESID 6 (D): C 175.903 175.903 175.144 0.759 RESID 6 (D): CA 54.045 54.045 53.436 0.609 RESID 6 (D): CB 39.344 39.344 42.898 -3.554 RESID 6 (D): H 8.166 8.166 8.181 -0.015 RESID 7 (F): N 119.750 119.750 119.570 0.180 RESID 7 (F): HA 4.550 4.550 4.832 -0.282 RESID 7 (F): C 175.919 175.919 174.732 1.187 RESID 7 (F): CA 58.932 58.932 57.616 1.316 RESID 7 (F): CB 39.180 39.180 42.342 -3.162 RESID 7 (F): H 8.151 8.151 8.295 -0.144 RESID 8 (D): N 118.526 118.526 121.307 -2.781 RESID 8 (D): HA 4.498 4.498 4.775 -0.277 RESID 8 (D): C 175.787 175.787 174.781 1.006 RESID 8 (D): CA 54.635 54.635 54.454 0.181 RESID 8 (D): CB 39.203 39.203 41.809 -2.606 RESID 8 (D): H 8.161 8.161 8.758 -0.597 RESID 9 (N): N 117.291 117.291 119.773 -2.482 RESID 9 (N): HA 4.571 4.571 4.738 -0.167 RESID 9 (N): C 175.142 175.142 174.036 1.106 RESID 9 (N): CA 53.934 53.934 52.912 1.022 RESID 9 (N): CB 38.792 38.792 39.219 -0.427 RESID 9 (N): H 8.013 8.013 8.215 -0.202 RESID 10 (Y): N 119.112 119.112 122.431 -3.319 RESID 10 (Y): HA 4.446 4.446 4.315 0.131 RESID 10 (Y): C 175.513 175.513 174.982 0.531 RESID 10 (Y): CA 58.974 58.974 58.779 0.195 RESID 10 (Y): CB 38.883 38.883 38.052 0.831 RESID 10 (Y): H 7.848 7.848 7.971 -0.123 RESID 11 (Y): N 119.438 119.438 127.426 -7.988 RESID 11 (Y): HA 4.507 4.507 4.015 0.492 RESID 11 (Y): C 175.939 175.939 175.612 0.327 RESID 11 (Y): CA 58.297 58.297 58.825 -0.528 RESID 11 (Y): CB 38.967 38.967 39.020 -0.053 RESID 11 (Y): H 7.849 7.849 8.183 -0.334 RESID 12 (G): N 109.685 109.685 105.939 3.746 RESID 12 (G): C 174.099 174.099 173.270 0.829 RESID 12 (G): CA 45.545 45.545 44.871 0.674 RESID 12 (G): H 7.792 7.792 8.282 -0.490 RESID 13 (A): N 123.072 123.072 128.120 -5.048 RESID 13 (A): HA 4.275 4.275 4.199 0.076 RESID 13 (A): C 177.669 177.669 177.917 -0.248 RESID 13 (A): CA 52.970 52.970 52.271 0.699 RESID 13 (A): CB 19.290 19.290 18.249 1.041 RESID 13 (A): H 7.880 7.880 8.742 -0.862 RESID 14 (D): N 117.540 117.540 122.725 -5.185 RESID 14 (D): HA 4.649 4.649 4.582 0.067 RESID 14 (D): C 175.649 175.649 175.193 0.456 RESID 14 (D): CA 53.964 53.964 53.044 0.920 RESID 14 (D): CB 39.683 39.683 39.011 0.672 RESID 14 (D): H 8.281 8.281 8.490 -0.209 RESID 15 (N): N 118.400 118.400 118.245 0.155 RESID 15 (N): HA 4.686 4.686 4.783 -0.097 RESID 15 (N): C 175.351 175.351 176.187 -0.836 RESID 15 (N): CA 53.608 53.608 53.519 0.089 RESID 15 (N): CB 38.942 38.942 39.218 -0.276 RESID 15 (N): H 8.137 8.137 7.783 0.354 RESID 16 (Q): N 120.072 120.072 119.545 0.527 RESID 16 (Q): HA 4.360 4.360 4.269 0.091 RESID 16 (Q): C 176.206 176.206 175.710 0.496 RESID 16 (Q): CA 56.402 56.402 55.573 0.829 RESID 16 (Q): CB 29.169 29.169 27.488 1.681 RESID 16 (Q): H 8.284 8.284 8.242 0.042 RESID 17 (S): N 116.112 116.112 114.675 1.437 RESID 17 (S): HA 4.440 4.440 4.090 0.350 RESID 17 (S): C 174.568 174.568 173.610 0.958 RESID 17 (S): CA 58.911 58.911 59.106 -0.195 RESID 17 (S): CB 63.897 63.897 62.974 0.923 RESID 17 (S): H 8.211 8.211 8.027 0.184 RESID 18 (E): N 121.378 121.378 125.906 -4.528 RESID 18 (E): HA 4.379 4.379 4.544 -0.165 RESID 18 (E): C 175.934 175.934 175.992 -0.058 RESID 18 (E): CA 56.406 56.406 55.002 1.404 RESID 18 (E): CB 29.133 29.133 31.934 -2.801 RESID 18 (E): H 8.262 8.262 8.224 0.038 RESID 19 (C): N 119.418 119.418 121.343 -1.925 RESID 19 (C): HA 4.444 4.444 4.332 0.112 RESID 19 (C): C 174.568 174.568 175.621 -1.053 RESID 19 (C): CA 58.839 58.839 60.084 -1.245 RESID 19 (C): CB 27.973 27.973 28.181 -0.208 RESID 19 (C): H 8.182 8.182 8.541 -0.359 RESID 20 (E): N 122.737 122.737 119.084 3.653 RESID 20 (E): HA 4.307 4.307 4.028 0.279 RESID 20 (E): C 176.083 176.083 175.090 0.993 RESID 20 (E): CA 56.540 56.540 55.902 0.638 RESID 20 (E): CB 28.866 28.866 30.045 -1.179 RESID 20 (E): H 8.303 8.303 8.320 -0.017 RESID 21 (Y): N 119.549 119.549 111.009 8.540 RESID 21 (Y): HA 4.474 4.474 4.142 0.332 RESID 21 (Y): C 175.826 175.826 173.416 2.410 RESID 21 (Y): CA 58.671 58.671 58.453 0.218 RESID 21 (Y): CB 38.589 38.589 35.896 2.693 RESID 21 (Y): H 7.888 7.888 7.889 -0.001 RESID 22 (T): N 112.218 112.218 111.466 0.752 RESID 22 (T): HA 4.163 4.163 3.603 0.560 RESID 22 (T): C 174.737 174.737 174.209 0.528 RESID 22 (T): CA 62.778 62.778 63.039 -0.261 RESID 22 (T): CB 69.531 69.531 69.084 0.447 RESID 22 (T): H 7.683 7.683 7.186 0.497 RESID 23 (D): N 121.090 121.090 119.257 1.833 RESID 23 (D): HA 4.711 4.711 4.728 -0.017 RESID 23 (D): C 176.279 176.279 177.428 -1.149 RESID 23 (D): CA 54.110 54.110 52.836 1.274 RESID 23 (D): CB 39.338 39.338 40.738 -1.400 RESID 23 (D): H 8.059 8.059 7.830 0.229 RESID 24 (W): N 121.546 121.546 121.090 0.456 RESID 24 (W): HA 4.486 4.486 4.388 0.098 RESID 24 (W): C 177.051 177.051 176.794 0.257 RESID 24 (W): CA 58.828 58.828 57.451 1.377 RESID 24 (W): CB 29.068 29.068 28.037 1.031 RESID 24 (W): H 7.888 7.888 7.225 0.663 RESID 25 (K): N 120.106 120.106 120.640 -0.534 RESID 25 (K): HA 3.990 3.990 4.436 -0.446 RESID 25 (K): C 176.764 176.764 175.567 1.197 RESID 25 (K): CA 57.722 57.722 56.834 0.888 RESID 25 (K): CB 32.301 32.301 31.084 1.217 RESID 25 (K): H 7.620 7.620 8.107 -0.487 RESID 26 (S): N 114.114 114.114 119.252 -5.138 RESID 26 (S): HA 4.471 4.471 4.627 -0.156 RESID 26 (S): C 175.124 175.124 174.531 0.593 RESID 26 (S): CA 58.757 58.757 58.530 0.227 RESID 26 (S): CB 63.812 63.812 64.556 -0.744 RESID 26 (S): H 7.796 7.796 8.156 -0.360 RESID 27 (S): N 116.655 116.655 118.799 -2.144 RESID 27 (S): HA 4.386 4.386 4.157 0.229 RESID 27 (S): C 175.505 175.505 175.096 0.409 RESID 27 (S): CA 59.611 59.611 59.185 0.426 RESID 27 (S): CB 64.117 64.117 62.584 1.533 RESID 27 (S): H 8.046 8.046 8.578 -0.532 RESID 28 (G): N 111.049 111.049 105.992 5.057 RESID 28 (G): C 174.495 174.495 174.599 -0.104 RESID 28 (G): CA 46.121 46.121 45.364 0.757 RESID 28 (G): H 8.304 8.304 8.572 -0.268 RESID 29 (A): N 121.693 121.693 119.292 2.401 RESID 29 (A): HA 4.349 4.349 3.966 0.383 RESID 29 (A): C 177.695 177.695 177.024 0.671 RESID 29 (A): CA 53.111 53.111 53.572 -0.461 RESID 29 (A): CB 19.964 19.964 17.544 2.420 RESID 29 (A): H 7.941 7.941 8.121 -0.180 RESID 30 (L): N 117.996 117.996 115.650 2.346 RESID 30 (L): HA 4.182 4.182 4.433 -0.251 RESID 30 (L): C 177.484 177.484 178.398 -0.914 RESID 30 (L): CA 57.970 57.970 56.067 1.903 RESID 30 (L): CB 42.422 42.422 42.991 -0.569 RESID 30 (L): H 7.968 7.968 7.419 0.549 RESID 31 (I): N 117.106 117.106 120.696 -3.590 RESID 31 (I): HA 3.939 3.939 4.122 -0.183 RESID 31 (I): C 174.998 174.998 175.039 -0.041 RESID 31 (I): CA 65.922 65.922 64.365 1.558 RESID 31 (I): CB 35.108 35.108 35.426 -0.318 RESID 31 (I): H 8.027 8.027 7.465 0.562 RESID 32 (P): HA 4.284 4.284 4.339 -0.055 RESID 32 (P): C 178.663 178.663 178.194 0.469 RESID 32 (P): CA 65.993 65.993 66.156 -0.163 RESID 32 (P): CB 31.056 31.056 30.837 0.219 RESID 33 (A): N 119.031 119.031 118.851 0.180 RESID 33 (A): HA 4.166 4.166 4.073 0.093 RESID 33 (A): C 178.942 178.942 179.462 -0.520 RESID 33 (A): CA 55.540 55.540 54.556 0.984 RESID 33 (A): CB 18.485 18.485 18.114 0.371 RESID 33 (A): H 7.580 7.580 8.503 -0.923 RESID 34 (I): N 117.923 117.923 117.374 0.549 RESID 34 (I): HA 3.699 3.699 3.825 -0.126 RESID 34 (I): C 177.833 177.833 177.319 0.514 RESID 34 (I): CA 65.112 65.112 64.045 1.067 RESID 34 (I): CB 37.351 37.351 38.202 -0.850 RESID 34 (I): H 8.234 8.234 7.281 0.953 RESID 35 (Y): N 118.746 118.746 120.728 -1.982 RESID 35 (Y): HA 4.115 4.115 4.163 -0.048 RESID 35 (Y): C 178.044 178.044 177.717 0.327 RESID 35 (Y): CA 61.758 61.758 61.867 -0.109 RESID 35 (Y): CB 38.015 38.015 38.720 -0.705 RESID 35 (Y): H 8.355 8.355 7.977 0.378 RESID 36 (M): N 117.813 117.813 116.830 0.983 RESID 36 (M): HA 4.281 4.281 4.100 0.181 RESID 36 (M): C 178.139 178.139 178.438 -0.299 RESID 36 (M): CA 58.482 58.482 58.921 -0.439 RESID 36 (M): CB 31.716 31.716 31.815 -0.099 RESID 36 (M): H 8.107 8.107 8.497 -0.390 RESID 37 (L): N 120.311 120.311 120.595 -0.284 RESID 37 (L): HA 4.075 4.075 4.198 -0.123 RESID 37 (L): C 178.399 178.399 179.061 -0.662 RESID 37 (L): CA 58.470 58.470 58.278 0.192 RESID 37 (L): CB 41.953 41.953 41.092 0.861 RESID 37 (L): H 8.229 8.229 7.691 0.538 RESID 38 (V): N 118.080 118.080 115.679 2.401 RESID 38 (V): HA 3.525 3.525 3.846 -0.321 RESID 38 (V): C 178.139 178.139 177.607 0.532 RESID 38 (V): CA 67.152 67.152 64.469 2.683 RESID 38 (V): CB 31.450 31.450 30.717 0.733 RESID 38 (V): H 8.363 8.363 7.735 0.628 RESID 39 (F): N 120.151 120.151 121.322 -1.171 RESID 39 (F): HA 4.223 4.223 4.509 -0.286 RESID 39 (F): C 178.544 178.544 176.909 1.635 RESID 39 (F): CA 61.326 61.326 61.179 0.146 RESID 39 (F): CB 38.916 38.916 40.357 -1.441 RESID 39 (F): H 8.306 8.306 7.327 0.979 RESID 40 (L): N 121.004 121.004 117.557 3.447 RESID 40 (L): HA 4.023 4.023 4.082 -0.059 RESID 40 (L): C 179.704 179.704 178.208 1.496 RESID 40 (L): CA 57.938 57.938 57.389 0.549 RESID 40 (L): CB 42.292 42.292 41.275 1.017 RESID 40 (L): H 8.567 8.567 8.073 0.494 RESID 41 (L): N 119.593 119.593 119.068 0.525 RESID 41 (L): HA 4.061 4.061 4.127 -0.066 RESID 41 (L): C 178.966 178.966 177.681 1.285 RESID 41 (L): CA 57.696 57.696 56.025 1.671 RESID 41 (L): CB 41.792 41.792 42.602 -0.810 RESID 41 (L): H 8.503 8.503 7.623 0.880 RESID 42 (G): N 105.838 105.838 102.772 3.066 RESID 42 (G): C 175.587 175.587 173.888 1.699 RESID 42 (G): CA 46.570 46.570 45.565 1.005 RESID 42 (G): H 8.355 8.355 7.805 0.550 RESID 43 (T): N 112.333 112.333 114.726 -2.393 RESID 43 (T): HA 4.290 4.290 4.076 0.214 RESID 43 (T): C 175.765 175.765 175.793 -0.028 RESID 43 (T): CA 63.680 63.680 63.325 0.355 RESID 43 (T): CB 69.626 69.626 68.713 0.913 RESID 43 (T): H 7.895 7.895 7.761 0.134 RESID 44 (T): N 112.041 112.041 113.401 -1.360 RESID 44 (T): HA 4.388 4.388 4.422 -0.034 RESID 44 (T): C 175.555 175.555 175.463 0.092 RESID 44 (T): CA 62.732 62.732 62.770 -0.038 RESID 44 (T): CB 70.240 70.240 70.007 0.232 RESID 44 (T): H 7.684 7.684 8.059 -0.375 RESID 45 (G): N 109.756 109.756 110.061 -0.305 RESID 45 (G): C 174.948 174.948 173.406 1.542 RESID 45 (G): CA 46.352 46.352 44.951 1.401 RESID 45 (G): H 8.058 8.058 8.217 -0.159 RESID 46 (N): N 117.561 117.561 119.400 -1.839 RESID 46 (N): HA 4.845 4.845 4.436 0.409 RESID 46 (N): C 175.853 175.853 174.933 0.920 RESID 46 (N): CA 54.092 54.092 53.791 0.301 RESID 46 (N): CB 39.513 39.513 38.776 0.737 RESID 46 (N): H 8.202 8.202 8.251 -0.049 RESID 47 (G): N 108.715 108.715 111.300 -2.585 RESID 47 (G): C 174.431 174.431 173.441 0.990 RESID 47 (G): CA 47.161 47.161 45.309 1.852 RESID 47 (G): H 8.600 8.600 8.567 0.033 RESID 48 (L): N 120.089 120.089 122.121 -2.032 RESID 48 (L): HA 4.319 4.319 4.708 -0.389 RESID 48 (L): C 179.243 179.243 177.311 1.932 RESID 48 (L): CA 57.316 57.316 54.498 2.818 RESID 48 (L): CB 41.838 41.838 43.197 -1.359 RESID 48 (L): H 8.003 8.003 8.225 -0.222 RESID 49 (V): N 120.573 120.573 120.243 0.330 RESID 49 (V): HA 3.821 3.821 3.869 -0.048 RESID 49 (V): C 177.520 177.520 177.545 -0.025 RESID 49 (V): CA 66.062 66.062 66.518 -0.456 RESID 49 (V): CB 31.488 31.488 31.623 -0.136 RESID 49 (V): H 7.910 7.910 7.875 0.035 RESID 50 (L): N 119.718 119.718 120.177 -0.459 RESID 50 (L): HA 4.027 4.027 4.133 -0.106 RESID 50 (L): C 178.169 178.169 178.684 -0.515 RESID 50 (L): CA 58.052 58.052 58.364 -0.312 RESID 50 (L): CB 41.741 41.741 40.092 1.649 RESID 50 (L): H 7.860 7.860 8.148 -0.288 RESID 51 (W): N 118.071 118.071 119.049 -0.978 RESID 51 (W): HA 4.542 4.542 4.406 0.136 RESID 51 (W): C 177.296 177.296 177.883 -0.587 RESID 51 (W): CA 59.918 59.918 60.286 -0.368 RESID 51 (W): CB 29.975 29.975 28.554 1.421 RESID 51 (W): H 8.109 8.109 8.431 -0.322 RESID 52 (T): N 113.243 113.243 116.313 -3.070 RESID 52 (T): HA 3.773 3.773 3.502 0.271 RESID 52 (T): C 176.402 176.402 176.166 0.236 RESID 52 (T): CA 66.690 66.690 66.396 0.294 RESID 52 (T): CB 68.921 68.921 69.361 -0.440 RESID 52 (T): H 8.072 8.072 8.113 -0.041 RESID 53 (V): N 120.307 120.307 122.055 -1.748 RESID 53 (V): HA 3.663 3.663 3.580 0.083 RESID 53 (V): C 177.362 177.362 177.643 -0.281 RESID 53 (V): CA 66.292 66.292 65.957 0.335 RESID 53 (V): CB 31.717 31.717 31.562 0.155 RESID 53 (V): H 8.006 8.006 7.645 0.361 RESID 54 (F): N 119.041 119.041 117.633 1.408 RESID 54 (F): HA 4.228 4.228 4.459 -0.231 RESID 54 (F): C 177.476 177.476 175.407 2.069 RESID 54 (F): CA 60.892 60.892 58.531 2.361 RESID 54 (F): CB 38.596 38.596 39.540 -0.944 RESID 54 (F): H 8.143 8.143 8.451 -0.308 RESID 55 (R): N 117.543 117.543 119.664 -2.121 RESID 55 (R): HA 3.863 3.863 3.244 0.619 RESID 55 (R): C 177.832 177.832 178.052 -0.220 RESID 55 (R): CA 57.706 57.706 57.805 -0.099 RESID 55 (R): CB 29.476 29.476 29.657 -0.181 RESID 55 (R): H 8.112 8.112 7.769 0.343 RESID 56 (K): N 118.390 118.390 118.528 -0.138 RESID 56 (K): HA 4.163 4.163 3.987 0.176 RESID 56 (K): C 177.400 177.400 178.577 -1.177 RESID 56 (K): CA 57.710 57.710 58.594 -0.885 RESID 56 (K): CB 32.779 32.779 32.377 0.402 RESID 56 (K): H 7.789 7.789 7.799 -0.010 RESID 57 (K): N 118.190 118.190 120.162 -1.972 RESID 57 (K): HA 4.259 4.259 4.226 0.033 RESID 57 (K): C 176.791 176.791 176.791 0.000 RESID 57 (K): CA 56.425 56.425 55.890 0.535 RESID 57 (K): CB 32.823 32.823 30.786 2.037 RESID 57 (K): H 7.821 7.821 7.504 0.317 RESID 58 (G): N 107.289 107.289 109.610 -2.321 RESID 58 (G): C 173.607 173.607 174.799 -1.192 RESID 58 (G): CA 45.474 45.474 45.294 0.180 RESID 58 (G): H 7.927 7.927 7.972 -0.045 RESID 59 (H): N 116.847 116.847 118.142 -1.295 RESID 59 (H): HA 4.693 4.693 4.549 0.144 RESID 59 (H): C 174.153 174.153 176.517 -2.364 RESID 59 (H): CA 55.158 55.158 56.351 -1.193 RESID 59 (H): CB 28.915 28.915 29.229 -0.314 RESID 59 (H): H 8.120 8.120 7.670 0.450 RESID 60 (H): N 118.028 118.028 121.448 -3.420 RESID 60 (H): HA 4.692 4.692 4.658 0.034 RESID 60 (H): C 173.987 173.987 175.743 -1.756 RESID 60 (H): CA 55.508 55.508 55.315 0.193 RESID 60 (H): CB 28.825 28.825 27.669 1.157 RESID 60 (H): H 8.328 8.328 8.695 -0.367 RESID 61 (H): N 118.101 118.101 120.673 -2.572 RESID 61 (H): HA 4.690 4.690 4.427 0.263 RESID 61 (H): C 174.032 174.032 175.420 -1.388 RESID 61 (H): CA 55.718 55.718 57.342 -1.623 RESID 61 (H): CB 28.895 28.895 30.539 -1.644 RESID 61 (H): H 8.351 8.351 8.990 -0.639 RESID 62 (H): N 118.704 118.704 116.443 2.261 RESID 62 (H): HA 4.701 4.701 4.480 0.221 RESID 62 (H): C 173.803 173.803 172.572 1.231 RESID 62 (H): CA 55.604 55.604 55.632 -0.028 RESID 62 (H): CB 29.163 29.163 30.390 -1.227 RESID 62 (H): H 8.381 8.381 6.626 1.755 RESID 63 (H): N 118.853 118.853 122.926 -4.073 RESID 63 (H): HA 4.681 4.681 4.287 0.394 RESID 63 (H): C 173.576 173.576 173.632 -0.056 RESID 63 (H): CA 55.698 55.698 55.518 0.180 RESID 63 (H): CB 29.133 29.133 31.984 -2.851 RESID 63 (H): H 8.299 8.299 8.080 0.219 N HA C CA CB H RESID 3 (E): 1.598 -0.126 0.329 -0.144 -0.088 0.235 RESID 4 (G): 1.495 ----- 0.516 -0.060 ----- 0.014 RESID 5 (G): -0.721 ----- 1.825 0.736 ----- -0.157 RESID 6 (D): -0.490 -0.533 0.759 0.609 -3.554 -0.015 RESID 7 (F): 0.180 -0.282 1.187 1.316 -3.162 -0.144 RESID 8 (D): -2.781 -0.277 1.006 0.181 -2.606 -0.597 RESID 9 (N): -2.482 -0.167 1.106 1.022 -0.427 -0.202 RESID 10 (Y): -3.319 0.131 0.531 0.195 0.831 -0.123 RESID 11 (Y): -7.988 0.492 0.327 -0.528 -0.053 -0.334 RESID 12 (G): 3.746 ----- 0.829 0.674 ----- -0.490 RESID 13 (A): -5.048 0.076 -0.248 0.699 1.041 -0.862 RESID 14 (D): -5.185 0.067 0.456 0.920 0.672 -0.209 RESID 15 (N): 0.155 -0.097 -0.836 0.089 -0.276 0.354 RESID 16 (Q): 0.527 0.091 0.496 0.829 1.681 0.042 RESID 17 (S): 1.437 0.350 0.958 -0.195 0.923 0.184 RESID 18 (E): -4.528 -0.165 -0.058 1.404 -2.801 0.038 RESID 19 (C): -1.925 0.112 -1.053 -1.245 -0.208 -0.359 RESID 20 (E): 3.653 0.279 0.993 0.638 -1.179 -0.017 RESID 21 (Y): 8.540 0.332 2.410 0.218 2.693 -0.001 RESID 22 (T): 0.752 0.560 0.528 -0.261 0.447 0.497 RESID 23 (D): 1.833 -0.017 -1.149 1.274 -1.400 0.229 RESID 24 (W): 0.456 0.098 0.257 1.377 1.031 0.663 RESID 25 (K): -0.534 -0.446 1.197 0.888 1.217 -0.487 RESID 26 (S): -5.138 -0.156 0.593 0.227 -0.744 -0.360 RESID 27 (S): -2.144 0.229 0.409 0.426 1.533 -0.532 RESID 28 (G): 5.057 ----- -0.104 0.757 ----- -0.268 RESID 29 (A): 2.401 0.383 0.671 -0.461 2.420 -0.180 RESID 30 (L): 2.346 -0.251 -0.914 1.903 -0.569 0.549 RESID 31 (I): -3.590 -0.183 -0.041 1.558 -0.318 0.562 RESID 32 (P): ----- -0.055 0.469 -0.163 0.219 ----- RESID 33 (A): 0.180 0.093 -0.520 0.984 0.371 -0.923 RESID 34 (I): 0.549 -0.126 0.514 1.067 -0.850 0.953 RESID 35 (Y): -1.982 -0.048 0.327 -0.109 -0.705 0.378 RESID 36 (M): 0.983 0.181 -0.299 -0.439 -0.099 -0.390 RESID 37 (L): -0.284 -0.123 -0.662 0.192 0.861 0.538 RESID 38 (V): 2.401 -0.321 0.532 2.683 0.733 0.628 RESID 39 (F): -1.171 -0.286 1.635 0.146 -1.441 0.979 RESID 40 (L): 3.447 -0.059 1.496 0.549 1.017 0.494 RESID 41 (L): 0.525 -0.066 1.285 1.671 -0.810 0.880 RESID 42 (G): 3.066 ----- 1.699 1.005 ----- 0.550 RESID 43 (T): -2.393 0.214 -0.028 0.355 0.913 0.134 RESID 44 (T): -1.360 -0.034 0.092 -0.038 0.232 -0.375 RESID 45 (G): -0.305 ----- 1.542 1.401 ----- -0.159 RESID 46 (N): -1.839 0.409 0.920 0.301 0.737 -0.049 RESID 47 (G): -2.585 ----- 0.990 1.852 ----- 0.033 RESID 48 (L): -2.032 -0.389 1.932 2.818 -1.359 -0.222 RESID 49 (V): 0.330 -0.048 -0.025 -0.456 -0.136 0.035 RESID 50 (L): -0.459 -0.106 -0.515 -0.312 1.649 -0.288 RESID 51 (W): -0.978 0.136 -0.587 -0.368 1.421 -0.322 RESID 52 (T): -3.070 0.271 0.236 0.294 -0.440 -0.041 RESID 53 (V): -1.748 0.083 -0.281 0.335 0.155 0.361 RESID 54 (F): 1.408 -0.231 2.069 2.361 -0.944 -0.308 RESID 55 (R): -2.121 0.619 -0.220 -0.099 -0.181 0.343 RESID 56 (K): -0.138 0.176 -1.177 -0.885 0.402 -0.010 RESID 57 (K): -1.972 0.033 0.000 0.535 2.037 0.317 RESID 58 (G): -2.321 ----- -1.192 0.180 ----- -0.045 RESID 59 (H): -1.295 0.144 -2.364 -1.193 -0.314 0.450 RESID 60 (H): -3.420 0.034 -1.756 0.193 1.157 -0.367 RESID 61 (H): -2.572 0.263 -1.388 -1.623 -1.644 -0.639 RESID 62 (H): 2.261 0.221 1.231 -0.028 -1.227 1.755 RESID 63 (H): -4.073 0.394 -0.056 0.180 -2.851 0.219 DATA CS_STAT_INFO N RMS: 2.829 ppm Count: 61 Average Difference: 0.542 +/- 2.800 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 64 Average Difference: -0.049 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 62 Average Difference: -0.302 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 62 Average Difference: -0.454 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 54 Average Difference: 0.074 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 61 Average Difference: -0.048 +/- 0.477 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.245 1.517 RESID 2 (E): HA 4.438 4.438 4.679 -0.241 RESID 2 (E): C 175.581 175.581 175.313 0.268 RESID 2 (E): CA 56.360 56.360 56.651 -0.291 RESID 2 (E): CB 29.582 29.582 30.296 -0.714 RESID 2 (E): H 8.628 8.628 8.735 -0.106 RESID 3 (E): N 121.071 121.071 124.068 -2.997 RESID 3 (E): HA 4.381 4.381 4.496 -0.115 RESID 3 (E): C 176.457 176.457 176.076 0.381 RESID 3 (E): CA 56.348 56.348 56.671 -0.323 RESID 3 (E): CB 29.199 29.199 29.474 -0.275 RESID 3 (E): H 8.393 8.393 8.678 -0.285 RESID 4 (G): N 109.717 109.717 108.599 1.118 RESID 4 (G): C 174.677 174.677 175.162 -0.485 RESID 4 (G): CA 45.641 45.641 45.295 0.346 RESID 4 (G): H 8.377 8.377 8.101 0.276 RESID 5 (G): N 108.373 108.373 111.398 -3.025 RESID 5 (G): C 174.047 174.047 174.281 -0.234 RESID 5 (G): CA 45.572 45.572 45.362 0.210 RESID 5 (G): H 8.115 8.115 8.316 -0.201 RESID 6 (D): N 118.996 118.996 120.894 -1.898 RESID 6 (D): HA 4.649 4.649 4.365 0.284 RESID 6 (D): C 175.903 175.903 175.164 0.739 RESID 6 (D): CA 54.045 54.045 55.419 -1.375 RESID 6 (D): CB 39.344 39.344 40.911 -1.567 RESID 6 (D): H 8.166 8.166 8.077 0.089 RESID 7 (F): N 119.750 119.750 119.314 0.436 RESID 7 (F): HA 4.550 4.550 4.625 -0.075 RESID 7 (F): C 175.919 175.919 175.441 0.478 RESID 7 (F): CA 58.932 58.932 58.559 0.374 RESID 7 (F): CB 39.180 39.180 40.369 -1.189 RESID 7 (F): H 8.151 8.151 8.358 -0.207 RESID 8 (D): N 118.526 118.526 121.183 -2.657 RESID 8 (D): HA 4.498 4.498 4.819 -0.321 RESID 8 (D): C 175.787 175.787 175.135 0.652 RESID 8 (D): CA 54.635 54.635 54.497 0.138 RESID 8 (D): CB 39.203 39.203 41.031 -1.828 RESID 8 (D): H 8.161 8.161 8.569 -0.408 RESID 9 (N): N 117.291 117.291 118.935 -1.644 RESID 9 (N): HA 4.571 4.571 4.931 -0.360 RESID 9 (N): C 175.142 175.142 174.155 0.987 RESID 9 (N): CA 53.934 53.934 52.599 1.335 RESID 9 (N): CB 38.792 38.792 39.153 -0.361 RESID 9 (N): H 8.013 8.013 8.131 -0.118 RESID 10 (Y): N 119.112 119.112 121.657 -2.545 RESID 10 (Y): HA 4.446 4.446 3.839 0.607 RESID 10 (Y): C 175.513 175.513 175.714 -0.201 RESID 10 (Y): CA 58.974 58.974 58.534 0.440 RESID 10 (Y): CB 38.883 38.883 37.378 1.505 RESID 10 (Y): H 7.848 7.848 7.997 -0.149 RESID 11 (Y): N 119.438 119.438 121.508 -2.070 RESID 11 (Y): HA 4.507 4.507 4.427 0.080 RESID 11 (Y): C 175.939 175.939 176.570 -0.631 RESID 11 (Y): CA 58.297 58.297 57.134 1.163 RESID 11 (Y): CB 38.967 38.967 38.727 0.240 RESID 11 (Y): H 7.849 7.849 7.304 0.545 RESID 12 (G): N 109.685 109.685 107.142 2.543 RESID 12 (G): C 174.099 174.099 173.398 0.701 RESID 12 (G): CA 45.545 45.545 45.564 -0.019 RESID 12 (G): H 7.792 7.792 9.105 -1.313 RESID 13 (A): N 123.072 123.072 122.982 0.090 RESID 13 (A): HA 4.275 4.275 4.627 -0.352 RESID 13 (A): C 177.669 177.669 176.045 1.624 RESID 13 (A): CA 52.970 52.970 51.989 0.981 RESID 13 (A): CB 19.290 19.290 20.048 -0.758 RESID 13 (A): H 7.880 7.880 8.012 -0.132 RESID 14 (D): N 117.540 117.540 120.994 -3.454 RESID 14 (D): HA 4.649 4.649 4.642 0.007 RESID 14 (D): C 175.649 175.649 175.463 0.186 RESID 14 (D): CA 53.964 53.964 54.288 -0.324 RESID 14 (D): CB 39.683 39.683 39.288 0.394 RESID 14 (D): H 8.281 8.281 8.783 -0.502 RESID 15 (N): N 118.400 118.400 117.012 1.388 RESID 15 (N): HA 4.686 4.686 4.768 -0.082 RESID 15 (N): C 175.351 175.351 176.276 -0.925 RESID 15 (N): CA 53.608 53.608 53.293 0.315 RESID 15 (N): CB 38.942 38.942 39.226 -0.284 RESID 15 (N): H 8.137 8.137 7.876 0.261 RESID 16 (Q): N 120.072 120.072 120.635 -0.563 RESID 16 (Q): HA 4.360 4.360 4.079 0.281 RESID 16 (Q): C 176.206 176.206 176.133 0.073 RESID 16 (Q): CA 56.402 56.402 56.590 -0.188 RESID 16 (Q): CB 29.169 29.169 28.308 0.861 RESID 16 (Q): H 8.284 8.284 8.310 -0.026 RESID 17 (S): N 116.112 116.112 115.444 0.668 RESID 17 (S): HA 4.440 4.440 4.171 0.269 RESID 17 (S): C 174.568 174.568 173.924 0.644 RESID 17 (S): CA 58.911 58.911 58.555 0.356 RESID 17 (S): CB 63.897 63.897 62.961 0.936 RESID 17 (S): H 8.211 8.211 8.063 0.148 RESID 18 (E): N 121.378 121.378 125.070 -3.692 RESID 18 (E): HA 4.379 4.379 4.377 0.002 RESID 18 (E): C 175.934 175.934 175.857 0.077 RESID 18 (E): CA 56.406 56.406 56.398 0.008 RESID 18 (E): CB 29.133 29.133 29.669 -0.536 RESID 18 (E): H 8.262 8.262 8.690 -0.428 RESID 19 (C): N 119.418 119.418 124.043 -4.625 RESID 19 (C): HA 4.444 4.444 4.666 -0.222 RESID 19 (C): C 174.568 174.568 174.148 0.420 RESID 19 (C): CA 58.839 58.839 57.722 1.117 RESID 19 (C): CB 27.973 27.973 31.418 -3.445 RESID 19 (C): H 8.182 8.182 7.961 0.221 RESID 20 (E): N 122.737 122.737 117.816 4.921 RESID 20 (E): HA 4.307 4.307 3.636 0.671 RESID 20 (E): C 176.083 176.083 177.143 -1.060 RESID 20 (E): CA 56.540 56.540 58.816 -2.276 RESID 20 (E): CB 28.866 28.866 27.234 1.632 RESID 20 (E): H 8.303 8.303 8.704 -0.401 RESID 21 (Y): N 119.549 119.549 117.017 2.532 RESID 21 (Y): HA 4.474 4.474 4.302 0.172 RESID 21 (Y): C 175.826 175.826 176.622 -0.796 RESID 21 (Y): CA 58.671 58.671 58.969 -0.298 RESID 21 (Y): CB 38.589 38.589 37.467 1.122 RESID 21 (Y): H 7.888 7.888 7.185 0.703 RESID 22 (T): N 112.218 112.218 110.282 1.936 RESID 22 (T): HA 4.163 4.163 3.232 0.931 RESID 22 (T): C 174.737 174.737 174.278 0.459 RESID 22 (T): CA 62.778 62.778 63.745 -0.967 RESID 22 (T): CB 69.531 69.531 68.834 0.697 RESID 22 (T): H 7.683 7.683 7.479 0.204 RESID 23 (D): N 121.090 121.090 121.227 -0.137 RESID 23 (D): HA 4.711 4.711 4.577 0.134 RESID 23 (D): C 176.279 176.279 177.653 -1.374 RESID 23 (D): CA 54.110 54.110 53.550 0.560 RESID 23 (D): CB 39.338 39.338 39.919 -0.581 RESID 23 (D): H 8.059 8.059 7.443 0.616 RESID 24 (W): N 121.546 121.546 122.445 -0.899 RESID 24 (W): HA 4.486 4.486 4.371 0.115 RESID 24 (W): C 177.051 177.051 177.177 -0.126 RESID 24 (W): CA 58.828 58.828 58.237 0.591 RESID 24 (W): CB 29.068 29.068 27.805 1.263 RESID 24 (W): H 7.888 7.888 6.737 1.151 RESID 25 (K): N 120.106 120.106 120.349 -0.243 RESID 25 (K): HA 3.990 3.990 4.535 -0.545 RESID 25 (K): C 176.764 176.764 175.956 0.808 RESID 25 (K): CA 57.722 57.722 55.733 1.990 RESID 25 (K): CB 32.301 32.301 30.474 1.827 RESID 25 (K): H 7.620 7.620 8.130 -0.510 RESID 26 (S): N 114.114 114.114 118.845 -4.731 RESID 26 (S): HA 4.471 4.471 4.384 0.087 RESID 26 (S): C 175.124 175.124 175.529 -0.405 RESID 26 (S): CA 58.757 58.757 60.847 -2.090 RESID 26 (S): CB 63.812 63.812 63.367 0.445 RESID 26 (S): H 7.796 7.796 8.300 -0.504 RESID 27 (S): N 116.655 116.655 116.530 0.125 RESID 27 (S): HA 4.386 4.386 4.521 -0.135 RESID 27 (S): C 175.505 175.505 174.771 0.734 RESID 27 (S): CA 59.611 59.611 58.131 1.480 RESID 27 (S): CB 64.117 64.117 62.715 1.402 RESID 27 (S): H 8.046 8.046 8.239 -0.193 RESID 28 (G): N 111.049 111.049 110.360 0.689 RESID 28 (G): C 174.495 174.495 174.010 0.485 RESID 28 (G): CA 46.121 46.121 44.874 1.247 RESID 28 (G): H 8.304 8.304 7.394 0.910 RESID 29 (A): N 121.693 121.693 119.459 2.234 RESID 29 (A): HA 4.349 4.349 4.058 0.291 RESID 29 (A): C 177.695 177.695 177.370 0.325 RESID 29 (A): CA 53.111 53.111 52.352 0.759 RESID 29 (A): CB 19.964 19.964 18.643 1.321 RESID 29 (A): H 7.941 7.941 7.762 0.179 RESID 30 (L): N 117.996 117.996 125.379 -7.383 RESID 30 (L): HA 4.182 4.182 4.085 0.097 RESID 30 (L): C 177.484 177.484 178.484 -1.000 RESID 30 (L): CA 57.970 57.970 56.917 1.053 RESID 30 (L): CB 42.422 42.422 42.035 0.387 RESID 30 (L): H 7.968 7.968 8.108 -0.140 RESID 31 (I): N 117.106 117.106 117.693 -0.587 RESID 31 (I): HA 3.939 3.939 4.270 -0.331 RESID 31 (I): C 174.998 174.998 175.959 -0.961 RESID 31 (I): CA 65.922 65.922 64.268 1.654 RESID 31 (I): CB 35.108 35.108 35.552 -0.444 RESID 31 (I): H 8.027 8.027 8.151 -0.124 RESID 32 (P): HA 4.284 4.284 4.349 -0.065 RESID 32 (P): C 178.663 178.663 177.285 1.378 RESID 32 (P): CA 65.993 65.993 65.347 0.646 RESID 32 (P): CB 31.056 31.056 30.692 0.364 RESID 33 (A): N 119.031 119.031 119.657 -0.626 RESID 33 (A): HA 4.166 4.166 4.287 -0.121 RESID 33 (A): C 178.942 178.942 179.290 -0.348 RESID 33 (A): CA 55.540 55.540 54.446 1.094 RESID 33 (A): CB 18.485 18.485 18.722 -0.237 RESID 33 (A): H 7.580 7.580 7.597 -0.017 RESID 34 (I): N 117.923 117.923 117.908 0.015 RESID 34 (I): HA 3.699 3.699 3.880 -0.181 RESID 34 (I): C 177.833 177.833 176.988 0.845 RESID 34 (I): CA 65.112 65.112 63.840 1.272 RESID 34 (I): CB 37.351 37.351 38.211 -0.860 RESID 34 (I): H 8.234 8.234 7.839 0.395 RESID 35 (Y): N 118.746 118.746 120.241 -1.495 RESID 35 (Y): HA 4.115 4.115 4.272 -0.157 RESID 35 (Y): C 178.044 178.044 177.087 0.957 RESID 35 (Y): CA 61.758 61.758 62.333 -0.575 RESID 35 (Y): CB 38.015 38.015 39.046 -1.031 RESID 35 (Y): H 8.355 8.355 7.624 0.731 RESID 36 (M): N 117.813 117.813 117.018 0.795 RESID 36 (M): HA 4.281 4.281 4.460 -0.179 RESID 36 (M): C 178.139 178.139 177.808 0.331 RESID 36 (M): CA 58.482 58.482 57.967 0.515 RESID 36 (M): CB 31.716 31.716 32.764 -1.048 RESID 36 (M): H 8.107 8.107 7.709 0.398 RESID 37 (L): N 120.311 120.311 118.648 1.663 RESID 37 (L): HA 4.075 4.075 4.242 -0.167 RESID 37 (L): C 178.399 178.399 177.201 1.198 RESID 37 (L): CA 58.470 58.470 56.729 1.741 RESID 37 (L): CB 41.953 41.953 40.418 1.535 RESID 37 (L): H 8.229 8.229 7.775 0.454 RESID 38 (V): N 118.080 118.080 117.010 1.070 RESID 38 (V): HA 3.525 3.525 4.047 -0.522 RESID 38 (V): C 178.139 178.139 176.467 1.672 RESID 38 (V): CA 67.152 67.152 63.085 4.067 RESID 38 (V): CB 31.450 31.450 33.484 -2.034 RESID 38 (V): H 8.363 8.363 7.379 0.984 RESID 39 (F): N 120.151 120.151 122.786 -2.635 RESID 39 (F): HA 4.223 4.223 4.426 -0.203 RESID 39 (F): C 178.544 178.544 176.349 2.195 RESID 39 (F): CA 61.326 61.326 61.956 -0.630 RESID 39 (F): CB 38.916 38.916 40.431 -1.515 RESID 39 (F): H 8.306 8.306 7.424 0.882 RESID 40 (L): N 121.004 121.004 118.315 2.689 RESID 40 (L): HA 4.023 4.023 4.255 -0.232 RESID 40 (L): C 179.704 179.704 178.303 1.401 RESID 40 (L): CA 57.938 57.938 57.912 0.026 RESID 40 (L): CB 42.292 42.292 41.138 1.154 RESID 40 (L): H 8.567 8.567 7.754 0.813 RESID 41 (L): N 119.593 119.593 118.801 0.792 RESID 41 (L): HA 4.061 4.061 4.119 -0.058 RESID 41 (L): C 178.966 178.966 179.140 -0.174 RESID 41 (L): CA 57.696 57.696 56.502 1.194 RESID 41 (L): CB 41.792 41.792 41.834 -0.042 RESID 41 (L): H 8.503 8.503 8.079 0.424 RESID 42 (G): N 105.838 105.838 104.997 0.841 RESID 42 (G): C 175.587 175.587 174.812 0.775 RESID 42 (G): CA 46.570 46.570 46.636 -0.067 RESID 42 (G): H 8.355 8.355 7.858 0.497 RESID 43 (T): N 112.333 112.333 110.674 1.659 RESID 43 (T): HA 4.290 4.290 4.408 -0.118 RESID 43 (T): C 175.765 175.765 174.190 1.575 RESID 43 (T): CA 63.680 63.680 60.941 2.739 RESID 43 (T): CB 69.626 69.626 68.770 0.855 RESID 43 (T): H 7.895 7.895 7.444 0.451 RESID 44 (T): N 112.041 112.041 116.854 -4.813 RESID 44 (T): HA 4.388 4.388 3.969 0.419 RESID 44 (T): C 175.555 175.555 175.211 0.344 RESID 44 (T): CA 62.732 62.732 66.315 -3.583 RESID 44 (T): CB 70.240 70.240 68.010 2.230 RESID 44 (T): H 7.684 7.684 8.573 -0.889 RESID 45 (G): N 109.756 109.756 109.855 -0.099 RESID 45 (G): C 174.948 174.948 172.928 2.020 RESID 45 (G): CA 46.352 46.352 45.046 1.306 RESID 45 (G): H 8.058 8.058 8.482 -0.424 RESID 46 (N): N 117.561 117.561 116.554 1.007 RESID 46 (N): HA 4.845 4.845 4.793 0.052 RESID 46 (N): C 175.853 175.853 174.920 0.933 RESID 46 (N): CA 54.092 54.092 52.225 1.867 RESID 46 (N): CB 39.513 39.513 39.951 -0.438 RESID 46 (N): H 8.202 8.202 7.337 0.865 RESID 47 (G): N 108.715 108.715 113.599 -4.884 RESID 47 (G): C 174.431 174.431 174.707 -0.276 RESID 47 (G): CA 47.161 47.161 45.372 1.789 RESID 47 (G): H 8.600 8.600 8.552 0.048 RESID 48 (L): N 120.089 120.089 124.889 -4.800 RESID 48 (L): HA 4.319 4.319 4.659 -0.340 RESID 48 (L): C 179.243 179.243 178.190 1.053 RESID 48 (L): CA 57.316 57.316 55.714 1.603 RESID 48 (L): CB 41.838 41.838 42.550 -0.712 RESID 48 (L): H 8.003 8.003 8.192 -0.189 RESID 49 (V): N 120.573 120.573 117.802 2.771 RESID 49 (V): HA 3.821 3.821 3.754 0.067 RESID 49 (V): C 177.520 177.520 176.861 0.659 RESID 49 (V): CA 66.062 66.062 65.337 0.725 RESID 49 (V): CB 31.488 31.488 31.668 -0.180 RESID 49 (V): H 7.910 7.910 8.286 -0.376 RESID 50 (L): N 119.718 119.718 116.881 2.837 RESID 50 (L): HA 4.027 4.027 4.370 -0.343 RESID 50 (L): C 178.169 178.169 178.810 -0.641 RESID 50 (L): CA 58.052 58.052 56.248 1.804 RESID 50 (L): CB 41.741 41.741 42.102 -0.361 RESID 50 (L): H 7.860 7.860 7.617 0.243 RESID 51 (W): N 118.071 118.071 121.747 -3.676 RESID 51 (W): HA 4.542 4.542 4.576 -0.034 RESID 51 (W): C 177.296 177.296 176.323 0.973 RESID 51 (W): CA 59.918 59.918 59.643 0.275 RESID 51 (W): CB 29.975 29.975 28.573 1.401 RESID 51 (W): H 8.109 8.109 7.941 0.168 RESID 52 (T): N 113.243 113.243 113.225 0.018 RESID 52 (T): HA 3.773 3.773 3.884 -0.111 RESID 52 (T): C 176.402 176.402 176.000 0.402 RESID 52 (T): CA 66.690 66.690 62.970 3.720 RESID 52 (T): CB 68.921 68.921 69.560 -0.639 RESID 52 (T): H 8.072 8.072 7.427 0.645 RESID 53 (V): N 120.307 120.307 122.154 -1.847 RESID 53 (V): HA 3.663 3.663 3.773 -0.110 RESID 53 (V): C 177.362 177.362 176.259 1.103 RESID 53 (V): CA 66.292 66.292 65.916 0.376 RESID 53 (V): CB 31.717 31.717 31.508 0.209 RESID 53 (V): H 8.006 8.006 8.014 -0.008 RESID 54 (F): N 119.041 119.041 114.353 4.688 RESID 54 (F): HA 4.228 4.228 4.550 -0.322 RESID 54 (F): C 177.476 177.476 174.399 3.077 RESID 54 (F): CA 60.892 60.892 57.271 3.621 RESID 54 (F): CB 38.596 38.596 38.976 -0.380 RESID 54 (F): H 8.143 8.143 7.516 0.627 RESID 55 (R): N 117.543 117.543 119.363 -1.820 RESID 55 (R): HA 3.863 3.863 3.546 0.317 RESID 55 (R): C 177.832 177.832 177.966 -0.134 RESID 55 (R): CA 57.706 57.706 56.569 1.137 RESID 55 (R): CB 29.476 29.476 30.367 -0.891 RESID 55 (R): H 8.112 8.112 6.872 1.240 RESID 56 (K): N 118.390 118.390 120.059 -1.669 RESID 56 (K): HA 4.163 4.163 3.866 0.297 RESID 56 (K): C 177.400 177.400 178.547 -1.147 RESID 56 (K): CA 57.710 57.710 59.189 -1.479 RESID 56 (K): CB 32.779 32.779 32.086 0.693 RESID 56 (K): H 7.789 7.789 7.902 -0.113 RESID 57 (K): N 118.190 118.190 119.216 -1.026 RESID 57 (K): HA 4.259 4.259 4.049 0.210 RESID 57 (K): C 176.791 176.791 175.690 1.101 RESID 57 (K): CA 56.425 56.425 55.843 0.582 RESID 57 (K): CB 32.823 32.823 30.461 2.362 RESID 57 (K): H 7.821 7.821 8.142 -0.321 RESID 58 (G): N 107.289 107.289 107.368 -0.079 RESID 58 (G): C 173.607 173.607 174.351 -0.744 RESID 58 (G): CA 45.474 45.474 44.356 1.118 RESID 58 (G): H 7.927 7.927 7.780 0.147 RESID 59 (H): N 116.847 116.847 121.196 -4.349 RESID 59 (H): HA 4.693 4.693 4.168 0.525 RESID 59 (H): C 174.153 174.153 176.829 -2.676 RESID 59 (H): CA 55.158 55.158 58.246 -3.088 RESID 59 (H): CB 28.915 28.915 29.896 -0.981 RESID 59 (H): H 8.120 8.120 7.694 0.426 RESID 60 (H): N 118.028 118.028 117.452 0.576 RESID 60 (H): HA 4.692 4.692 4.345 0.347 RESID 60 (H): C 173.987 173.987 176.719 -2.732 RESID 60 (H): CA 55.508 55.508 58.585 -3.077 RESID 60 (H): CB 28.825 28.825 29.361 -0.536 RESID 60 (H): H 8.328 8.328 8.750 -0.422 RESID 61 (H): N 118.101 118.101 118.011 0.090 RESID 61 (H): HA 4.690 4.690 4.502 0.188 RESID 61 (H): C 174.032 174.032 175.425 -1.393 RESID 61 (H): CA 55.718 55.718 56.363 -0.645 RESID 61 (H): CB 28.895 28.895 30.384 -1.489 RESID 61 (H): H 8.351 8.351 8.309 0.042 RESID 62 (H): N 118.704 118.704 118.458 0.246 RESID 62 (H): HA 4.701 4.701 4.251 0.450 RESID 62 (H): C 173.803 173.803 174.220 -0.417 RESID 62 (H): CA 55.604 55.604 55.641 -0.037 RESID 62 (H): CB 29.163 29.163 29.559 -0.396 RESID 62 (H): H 8.381 8.381 8.493 -0.112 RESID 63 (H): N 118.853 118.853 122.066 -3.213 RESID 63 (H): HA 4.681 4.681 4.229 0.452 RESID 63 (H): C 173.576 173.576 174.751 -1.175 RESID 63 (H): CA 55.698 55.698 56.033 -0.335 RESID 63 (H): CB 29.133 29.133 29.999 -0.866 RESID 63 (H): H 8.299 8.299 8.274 0.025 N HA C CA CB H RESID 3 (E): -2.997 -0.115 0.381 -0.323 -0.275 -0.285 RESID 4 (G): 1.118 ----- -0.485 0.346 ----- 0.276 RESID 5 (G): -3.025 ----- -0.234 0.210 ----- -0.201 RESID 6 (D): -1.898 0.284 0.739 -1.375 -1.567 0.089 RESID 7 (F): 0.436 -0.075 0.478 0.374 -1.189 -0.207 RESID 8 (D): -2.657 -0.321 0.652 0.138 -1.828 -0.408 RESID 9 (N): -1.644 -0.360 0.987 1.335 -0.361 -0.118 RESID 10 (Y): -2.545 0.607 -0.201 0.440 1.505 -0.149 RESID 11 (Y): -2.070 0.080 -0.631 1.163 0.240 0.545 RESID 12 (G): 2.543 ----- 0.701 -0.019 ----- -1.313 RESID 13 (A): 0.090 -0.352 1.624 0.981 -0.758 -0.132 RESID 14 (D): -3.454 0.007 0.186 -0.324 0.394 -0.502 RESID 15 (N): 1.388 -0.082 -0.925 0.315 -0.284 0.261 RESID 16 (Q): -0.563 0.281 0.073 -0.188 0.861 -0.026 RESID 17 (S): 0.668 0.269 0.644 0.356 0.936 0.148 RESID 18 (E): -3.692 0.002 0.077 0.008 -0.536 -0.428 RESID 19 (C): -4.625 -0.222 0.420 1.117 -3.445 0.221 RESID 20 (E): 4.921 0.671 -1.060 -2.276 1.632 -0.401 RESID 21 (Y): 2.532 0.172 -0.796 -0.298 1.122 0.703 RESID 22 (T): 1.936 0.931 0.459 -0.967 0.697 0.204 RESID 23 (D): -0.137 0.134 -1.374 0.560 -0.581 0.616 RESID 24 (W): -0.899 0.115 -0.126 0.591 1.263 1.151 RESID 25 (K): -0.243 -0.545 0.808 1.990 1.827 -0.510 RESID 26 (S): -4.731 0.087 -0.405 -2.090 0.445 -0.504 RESID 27 (S): 0.125 -0.135 0.734 1.480 1.402 -0.193 RESID 28 (G): 0.689 ----- 0.485 1.247 ----- 0.910 RESID 29 (A): 2.234 0.291 0.325 0.759 1.321 0.179 RESID 30 (L): -7.383 0.097 -1.000 1.053 0.387 -0.140 RESID 31 (I): -0.587 -0.331 -0.961 1.654 -0.444 -0.124 RESID 32 (P): ----- -0.065 1.378 0.646 0.364 ----- RESID 33 (A): -0.626 -0.121 -0.348 1.094 -0.237 -0.017 RESID 34 (I): 0.015 -0.181 0.845 1.272 -0.860 0.395 RESID 35 (Y): -1.495 -0.157 0.957 -0.575 -1.031 0.731 RESID 36 (M): 0.795 -0.179 0.331 0.515 -1.048 0.398 RESID 37 (L): 1.663 -0.167 1.198 1.741 1.535 0.454 RESID 38 (V): 1.070 -0.522 1.672 4.067 -2.034 0.984 RESID 39 (F): -2.635 -0.203 2.195 -0.630 -1.515 0.882 RESID 40 (L): 2.689 -0.232 1.401 0.026 1.154 0.813 RESID 41 (L): 0.792 -0.058 -0.174 1.194 -0.042 0.424 RESID 42 (G): 0.841 ----- 0.775 -0.067 ----- 0.497 RESID 43 (T): 1.659 -0.118 1.575 2.739 0.855 0.451 RESID 44 (T): -4.813 0.419 0.344 -3.583 2.230 -0.889 RESID 45 (G): -0.099 ----- 2.020 1.306 ----- -0.424 RESID 46 (N): 1.007 0.052 0.933 1.867 -0.438 0.865 RESID 47 (G): -4.884 ----- -0.276 1.789 ----- 0.048 RESID 48 (L): -4.800 -0.340 1.053 1.603 -0.712 -0.189 RESID 49 (V): 2.771 0.067 0.659 0.725 -0.180 -0.376 RESID 50 (L): 2.837 -0.343 -0.641 1.804 -0.361 0.243 RESID 51 (W): -3.676 -0.034 0.973 0.275 1.401 0.168 RESID 52 (T): 0.018 -0.111 0.402 3.720 -0.639 0.645 RESID 53 (V): -1.847 -0.110 1.103 0.376 0.209 -0.008 RESID 54 (F): 4.688 -0.322 3.077 3.621 -0.380 0.627 RESID 55 (R): -1.820 0.317 -0.134 1.137 -0.891 1.240 RESID 56 (K): -1.669 0.297 -1.147 -1.479 0.693 -0.113 RESID 57 (K): -1.026 0.210 1.101 0.582 2.362 -0.321 RESID 58 (G): -0.079 ----- -0.744 1.118 ----- 0.147 RESID 59 (H): -4.349 0.525 -2.676 -3.088 -0.981 0.426 RESID 60 (H): 0.576 0.347 -2.732 -3.077 -0.536 -0.422 RESID 61 (H): 0.090 0.188 -1.393 -0.645 -1.489 0.042 RESID 62 (H): 0.246 0.450 -0.417 -0.037 -0.396 -0.112 RESID 63 (H): -3.213 0.452 -1.175 -0.335 -0.866 0.025 DATA CS_STAT_INFO N RMS: 2.586 ppm Count: 61 Average Difference: 0.627 +/- 2.530 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 64 Average Difference: -0.035 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 62 Average Difference: -0.225 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.523 ppm Count: 62 Average Difference: -0.446 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 54 Average Difference: 0.033 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 61 Average Difference: -0.118 +/- 0.500 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.284 1.478 RESID 2 (E): HA 4.438 4.438 4.657 -0.219 RESID 2 (E): C 175.581 175.581 175.249 0.332 RESID 2 (E): CA 56.360 56.360 56.536 -0.176 RESID 2 (E): CB 29.582 29.582 29.938 -0.356 RESID 2 (E): H 8.628 8.628 8.540 0.088 RESID 3 (E): N 121.071 121.071 123.368 -2.297 RESID 3 (E): HA 4.381 4.381 4.524 -0.143 RESID 3 (E): C 176.457 176.457 176.307 0.150 RESID 3 (E): CA 56.348 56.348 57.151 -0.804 RESID 3 (E): CB 29.199 29.199 30.101 -0.902 RESID 3 (E): H 8.393 8.393 8.675 -0.282 RESID 4 (G): N 109.717 109.717 111.649 -1.932 RESID 4 (G): C 174.677 174.677 174.372 0.305 RESID 4 (G): CA 45.641 45.641 44.788 0.853 RESID 4 (G): H 8.377 8.377 8.729 -0.352 RESID 5 (G): N 108.373 108.373 108.711 -0.338 RESID 5 (G): C 174.047 174.047 172.682 1.365 RESID 5 (G): CA 45.572 45.572 44.632 0.940 RESID 5 (G): H 8.115 8.115 7.931 0.184 RESID 6 (D): N 118.996 118.996 120.440 -1.444 RESID 6 (D): HA 4.649 4.649 4.839 -0.190 RESID 6 (D): C 175.903 175.903 175.137 0.766 RESID 6 (D): CA 54.045 54.045 54.195 -0.150 RESID 6 (D): CB 39.344 39.344 40.977 -1.633 RESID 6 (D): H 8.166 8.166 8.472 -0.306 RESID 7 (F): N 119.750 119.750 122.119 -2.369 RESID 7 (F): HA 4.550 4.550 4.585 -0.035 RESID 7 (F): C 175.919 175.919 174.606 1.313 RESID 7 (F): CA 58.932 58.932 57.609 1.323 RESID 7 (F): CB 39.180 39.180 38.949 0.231 RESID 7 (F): H 8.151 8.151 8.453 -0.302 RESID 8 (D): N 118.526 118.526 123.270 -4.744 RESID 8 (D): HA 4.498 4.498 4.838 -0.340 RESID 8 (D): C 175.787 175.787 175.229 0.558 RESID 8 (D): CA 54.635 54.635 54.023 0.612 RESID 8 (D): CB 39.203 39.203 41.376 -2.173 RESID 8 (D): H 8.161 8.161 8.484 -0.323 RESID 9 (N): N 117.291 117.291 118.185 -0.894 RESID 9 (N): HA 4.571 4.571 4.792 -0.221 RESID 9 (N): C 175.142 175.142 174.001 1.141 RESID 9 (N): CA 53.934 53.934 52.622 1.312 RESID 9 (N): CB 38.792 38.792 38.405 0.387 RESID 9 (N): H 8.013 8.013 7.791 0.222 RESID 10 (Y): N 119.112 119.112 121.358 -2.246 RESID 10 (Y): HA 4.446 4.446 4.362 0.084 RESID 10 (Y): C 175.513 175.513 176.820 -1.307 RESID 10 (Y): CA 58.974 58.974 57.899 1.075 RESID 10 (Y): CB 38.883 38.883 38.730 0.153 RESID 10 (Y): H 7.848 7.848 7.810 0.038 RESID 11 (Y): N 119.438 119.438 121.518 -2.080 RESID 11 (Y): HA 4.507 4.507 4.414 0.093 RESID 11 (Y): C 175.939 175.939 176.198 -0.259 RESID 11 (Y): CA 58.297 58.297 57.310 0.987 RESID 11 (Y): CB 38.967 38.967 39.240 -0.273 RESID 11 (Y): H 7.849 7.849 8.619 -0.770 RESID 12 (G): N 109.685 109.685 108.237 1.448 RESID 12 (G): C 174.099 174.099 173.430 0.669 RESID 12 (G): CA 45.545 45.545 44.312 1.232 RESID 12 (G): H 7.792 7.792 8.437 -0.645 RESID 13 (A): N 123.072 123.072 127.882 -4.810 RESID 13 (A): HA 4.275 4.275 4.524 -0.249 RESID 13 (A): C 177.669 177.669 177.121 0.548 RESID 13 (A): CA 52.970 52.970 51.599 1.371 RESID 13 (A): CB 19.290 19.290 18.695 0.595 RESID 13 (A): H 7.880 7.880 8.374 -0.494 RESID 14 (D): N 117.540 117.540 119.266 -1.726 RESID 14 (D): HA 4.649 4.649 4.633 0.016 RESID 14 (D): C 175.649 175.649 175.156 0.493 RESID 14 (D): CA 53.964 53.964 53.897 0.067 RESID 14 (D): CB 39.683 39.683 38.709 0.974 RESID 14 (D): H 8.281 8.281 7.871 0.410 RESID 15 (N): N 118.400 118.400 120.201 -1.801 RESID 15 (N): HA 4.686 4.686 4.722 -0.036 RESID 15 (N): C 175.351 175.351 175.433 -0.082 RESID 15 (N): CA 53.608 53.608 53.986 -0.378 RESID 15 (N): CB 38.942 38.942 39.843 -0.900 RESID 15 (N): H 8.137 8.137 7.754 0.383 RESID 16 (Q): N 120.072 120.072 119.508 0.564 RESID 16 (Q): HA 4.360 4.360 4.141 0.219 RESID 16 (Q): C 176.206 176.206 175.820 0.386 RESID 16 (Q): CA 56.402 56.402 56.898 -0.496 RESID 16 (Q): CB 29.169 29.169 28.035 1.135 RESID 16 (Q): H 8.284 8.284 8.451 -0.167 RESID 17 (S): N 116.112 116.112 116.712 -0.600 RESID 17 (S): HA 4.440 4.440 4.470 -0.030 RESID 17 (S): C 174.568 174.568 174.628 -0.060 RESID 17 (S): CA 58.911 58.911 58.085 0.826 RESID 17 (S): CB 63.897 63.897 63.684 0.213 RESID 17 (S): H 8.211 8.211 8.032 0.179 RESID 18 (E): N 121.378 121.378 130.258 -8.880 RESID 18 (E): HA 4.379 4.379 4.313 0.066 RESID 18 (E): C 175.934 175.934 176.385 -0.451 RESID 18 (E): CA 56.406 56.406 55.664 0.742 RESID 18 (E): CB 29.133 29.133 28.167 0.966 RESID 18 (E): H 8.262 8.262 9.008 -0.746 RESID 19 (C): N 119.418 119.418 119.978 -0.560 RESID 19 (C): HA 4.444 4.444 4.015 0.429 RESID 19 (C): C 174.568 174.568 174.219 0.349 RESID 19 (C): CA 58.839 58.839 61.502 -2.663 RESID 19 (C): CB 27.973 27.973 27.969 0.004 RESID 19 (C): H 8.182 8.182 8.628 -0.446 RESID 20 (E): N 122.737 122.737 119.743 2.994 RESID 20 (E): HA 4.307 4.307 4.227 0.080 RESID 20 (E): C 176.083 176.083 176.006 0.077 RESID 20 (E): CA 56.540 56.540 56.247 0.293 RESID 20 (E): CB 28.866 28.866 29.821 -0.955 RESID 20 (E): H 8.303 8.303 8.673 -0.370 RESID 21 (Y): N 119.549 119.549 114.595 4.954 RESID 21 (Y): HA 4.474 4.474 4.206 0.268 RESID 21 (Y): C 175.826 175.826 174.985 0.841 RESID 21 (Y): CA 58.671 58.671 58.861 -0.190 RESID 21 (Y): CB 38.589 38.589 35.261 3.328 RESID 21 (Y): H 7.888 7.888 7.935 -0.047 RESID 22 (T): N 112.218 112.218 112.413 -0.195 RESID 22 (T): HA 4.163 4.163 4.535 -0.372 RESID 22 (T): C 174.737 174.737 174.496 0.241 RESID 22 (T): CA 62.778 62.778 63.807 -1.029 RESID 22 (T): CB 69.531 69.531 69.096 0.435 RESID 22 (T): H 7.683 7.683 7.652 0.031 RESID 23 (D): N 121.090 121.090 118.974 2.116 RESID 23 (D): HA 4.711 4.711 4.624 0.087 RESID 23 (D): C 176.279 176.279 177.515 -1.236 RESID 23 (D): CA 54.110 54.110 54.295 -0.185 RESID 23 (D): CB 39.338 39.338 40.238 -0.900 RESID 23 (D): H 8.059 8.059 8.440 -0.381 RESID 24 (W): N 121.546 121.546 119.785 1.761 RESID 24 (W): HA 4.486 4.486 4.329 0.157 RESID 24 (W): C 177.051 177.051 175.679 1.372 RESID 24 (W): CA 58.828 58.828 59.288 -0.460 RESID 24 (W): CB 29.068 29.068 28.204 0.864 RESID 24 (W): H 7.888 7.888 8.556 -0.668 RESID 25 (K): N 120.106 120.106 115.882 4.224 RESID 25 (K): HA 3.990 3.990 4.037 -0.047 RESID 25 (K): C 176.764 176.764 176.914 -0.150 RESID 25 (K): CA 57.722 57.722 56.160 1.562 RESID 25 (K): CB 32.301 32.301 31.841 0.460 RESID 25 (K): H 7.620 7.620 7.100 0.520 RESID 26 (S): N 114.114 114.114 116.334 -2.220 RESID 26 (S): HA 4.471 4.471 4.342 0.129 RESID 26 (S): C 175.124 175.124 173.749 1.375 RESID 26 (S): CA 58.757 58.757 58.109 0.648 RESID 26 (S): CB 63.812 63.812 62.738 1.074 RESID 26 (S): H 7.796 7.796 7.698 0.098 RESID 27 (S): N 116.655 116.655 113.694 2.961 RESID 27 (S): HA 4.386 4.386 4.217 0.169 RESID 27 (S): C 175.505 175.505 175.155 0.350 RESID 27 (S): CA 59.611 59.611 58.876 0.735 RESID 27 (S): CB 64.117 64.117 62.215 1.902 RESID 27 (S): H 8.046 8.046 8.017 0.029 RESID 28 (G): N 111.049 111.049 107.972 3.077 RESID 28 (G): C 174.495 174.495 173.931 0.564 RESID 28 (G): CA 46.121 46.121 46.044 0.077 RESID 28 (G): H 8.304 8.304 8.284 0.020 RESID 29 (A): N 121.693 121.693 118.323 3.370 RESID 29 (A): HA 4.349 4.349 3.943 0.406 RESID 29 (A): C 177.695 177.695 177.216 0.479 RESID 29 (A): CA 53.111 53.111 52.772 0.339 RESID 29 (A): CB 19.964 19.964 18.412 1.552 RESID 29 (A): H 7.941 7.941 7.265 0.676 RESID 30 (L): N 117.996 117.996 125.537 -7.541 RESID 30 (L): HA 4.182 4.182 4.050 0.132 RESID 30 (L): C 177.484 177.484 178.798 -1.314 RESID 30 (L): CA 57.970 57.970 57.421 0.549 RESID 30 (L): CB 42.422 42.422 41.992 0.430 RESID 30 (L): H 7.968 7.968 8.471 -0.503 RESID 31 (I): N 117.106 117.106 117.299 -0.193 RESID 31 (I): HA 3.939 3.939 4.264 -0.325 RESID 31 (I): C 174.998 174.998 175.650 -0.652 RESID 31 (I): CA 65.922 65.922 64.349 1.573 RESID 31 (I): CB 35.108 35.108 35.421 -0.313 RESID 31 (I): H 8.027 8.027 8.125 -0.098 RESID 32 (P): HA 4.284 4.284 4.268 0.016 RESID 32 (P): C 178.663 178.663 177.920 0.743 RESID 32 (P): CA 65.993 65.993 65.974 0.019 RESID 32 (P): CB 31.056 31.056 30.728 0.328 RESID 33 (A): N 119.031 119.031 117.947 1.084 RESID 33 (A): HA 4.166 4.166 4.067 0.099 RESID 33 (A): C 178.942 178.942 179.190 -0.248 RESID 33 (A): CA 55.540 55.540 54.525 1.015 RESID 33 (A): CB 18.485 18.485 18.364 0.121 RESID 33 (A): H 7.580 7.580 8.368 -0.788 RESID 34 (I): N 117.923 117.923 117.962 -0.039 RESID 34 (I): HA 3.699 3.699 3.801 -0.102 RESID 34 (I): C 177.833 177.833 177.367 0.466 RESID 34 (I): CA 65.112 65.112 64.264 0.848 RESID 34 (I): CB 37.351 37.351 38.054 -0.703 RESID 34 (I): H 8.234 8.234 7.547 0.687 RESID 35 (Y): N 118.746 118.746 120.710 -1.964 RESID 35 (Y): HA 4.115 4.115 4.078 0.037 RESID 35 (Y): C 178.044 178.044 177.437 0.607 RESID 35 (Y): CA 61.758 61.758 62.255 -0.497 RESID 35 (Y): CB 38.015 38.015 38.591 -0.576 RESID 35 (Y): H 8.355 8.355 7.743 0.612 RESID 36 (M): N 117.813 117.813 116.535 1.278 RESID 36 (M): HA 4.281 4.281 4.445 -0.164 RESID 36 (M): C 178.139 178.139 178.026 0.113 RESID 36 (M): CA 58.482 58.482 58.105 0.377 RESID 36 (M): CB 31.716 31.716 33.333 -1.617 RESID 36 (M): H 8.107 8.107 7.950 0.157 RESID 37 (L): N 120.311 120.311 121.549 -1.238 RESID 37 (L): HA 4.075 4.075 4.146 -0.071 RESID 37 (L): C 178.399 178.399 177.371 1.028 RESID 37 (L): CA 58.470 58.470 57.582 0.888 RESID 37 (L): CB 41.953 41.953 42.034 -0.081 RESID 37 (L): H 8.229 8.229 7.601 0.628 RESID 38 (V): N 118.080 118.080 116.071 2.009 RESID 38 (V): HA 3.525 3.525 4.092 -0.567 RESID 38 (V): C 178.139 178.139 175.702 2.437 RESID 38 (V): CA 67.152 67.152 63.720 3.432 RESID 38 (V): CB 31.450 31.450 31.974 -0.524 RESID 38 (V): H 8.363 8.363 7.549 0.814 RESID 39 (F): N 120.151 120.151 120.904 -0.753 RESID 39 (F): HA 4.223 4.223 4.799 -0.576 RESID 39 (F): C 178.544 178.544 173.923 4.621 RESID 39 (F): CA 61.326 61.326 57.937 3.389 RESID 39 (F): CB 38.916 38.916 42.126 -3.210 RESID 39 (F): H 8.306 8.306 8.316 -0.010 RESID 40 (L): N 121.004 121.004 115.165 5.839 RESID 40 (L): HA 4.023 4.023 4.680 -0.657 RESID 40 (L): C 179.704 179.704 177.134 2.570 RESID 40 (L): CA 57.938 57.938 55.418 2.520 RESID 40 (L): CB 42.292 42.292 42.539 -0.247 RESID 40 (L): H 8.567 8.567 7.429 1.137 RESID 41 (L): N 119.593 119.593 121.520 -1.927 RESID 41 (L): HA 4.061 4.061 4.025 0.036 RESID 41 (L): C 178.966 178.966 177.464 1.502 RESID 41 (L): CA 57.696 57.696 57.441 0.255 RESID 41 (L): CB 41.792 41.792 41.783 0.009 RESID 41 (L): H 8.503 8.503 7.845 0.658 RESID 42 (G): N 105.838 105.838 102.536 3.302 RESID 42 (G): C 175.587 175.587 174.311 1.276 RESID 42 (G): CA 46.570 46.570 45.416 1.154 RESID 42 (G): H 8.355 8.355 7.741 0.614 RESID 43 (T): N 112.333 112.333 114.197 -1.864 RESID 43 (T): HA 4.290 4.290 4.527 -0.237 RESID 43 (T): C 175.765 175.765 175.397 0.368 RESID 43 (T): CA 63.680 63.680 61.858 1.821 RESID 43 (T): CB 69.626 69.626 69.807 -0.181 RESID 43 (T): H 7.895 7.895 7.782 0.113 RESID 44 (T): N 112.041 112.041 115.669 -3.628 RESID 44 (T): HA 4.388 4.388 4.176 0.212 RESID 44 (T): C 175.555 175.555 175.509 0.046 RESID 44 (T): CA 62.732 62.732 63.339 -0.607 RESID 44 (T): CB 70.240 70.240 69.401 0.839 RESID 44 (T): H 7.684 7.684 7.847 -0.163 RESID 45 (G): N 109.756 109.756 110.355 -0.599 RESID 45 (G): C 174.948 174.948 173.284 1.664 RESID 45 (G): CA 46.352 46.352 44.898 1.454 RESID 45 (G): H 8.058 8.058 8.093 -0.035 RESID 46 (N): N 117.561 117.561 119.102 -1.541 RESID 46 (N): HA 4.845 4.845 4.481 0.364 RESID 46 (N): C 175.853 175.853 174.947 0.906 RESID 46 (N): CA 54.092 54.092 53.420 0.672 RESID 46 (N): CB 39.513 39.513 37.771 1.742 RESID 46 (N): H 8.202 8.202 8.137 0.065 RESID 47 (G): N 108.715 108.715 107.925 0.790 RESID 47 (G): C 174.431 174.431 173.973 0.458 RESID 47 (G): CA 47.161 47.161 45.797 1.364 RESID 47 (G): H 8.600 8.600 8.529 0.071 RESID 48 (L): N 120.089 120.089 121.664 -1.575 RESID 48 (L): HA 4.319 4.319 4.888 -0.569 RESID 48 (L): C 179.243 179.243 176.353 2.890 RESID 48 (L): CA 57.316 57.316 55.380 1.936 RESID 48 (L): CB 41.838 41.838 42.922 -1.085 RESID 48 (L): H 8.003 8.003 7.859 0.144 RESID 49 (V): N 120.573 120.573 120.457 0.116 RESID 49 (V): HA 3.821 3.821 4.081 -0.260 RESID 49 (V): C 177.520 177.520 177.054 0.466 RESID 49 (V): CA 66.062 66.062 64.311 1.751 RESID 49 (V): CB 31.488 31.488 31.358 0.130 RESID 49 (V): H 7.910 7.910 8.032 -0.122 RESID 50 (L): N 119.718 119.718 119.227 0.491 RESID 50 (L): HA 4.027 4.027 4.447 -0.420 RESID 50 (L): C 178.169 178.169 178.786 -0.617 RESID 50 (L): CA 58.052 58.052 57.035 1.016 RESID 50 (L): CB 41.741 41.741 40.908 0.833 RESID 50 (L): H 7.860 7.860 8.082 -0.222 RESID 51 (W): N 118.071 118.071 121.899 -3.828 RESID 51 (W): HA 4.542 4.542 4.622 -0.080 RESID 51 (W): C 177.296 177.296 177.359 -0.063 RESID 51 (W): CA 59.918 59.918 60.580 -0.662 RESID 51 (W): CB 29.975 29.975 29.373 0.602 RESID 51 (W): H 8.109 8.109 8.292 -0.183 RESID 52 (T): N 113.243 113.243 116.427 -3.184 RESID 52 (T): HA 3.773 3.773 3.826 -0.053 RESID 52 (T): C 176.402 176.402 176.656 -0.254 RESID 52 (T): CA 66.690 66.690 67.456 -0.766 RESID 52 (T): CB 68.921 68.921 68.809 0.112 RESID 52 (T): H 8.072 8.072 7.741 0.331 RESID 53 (V): N 120.307 120.307 120.417 -0.110 RESID 53 (V): HA 3.663 3.663 3.723 -0.060 RESID 53 (V): C 177.362 177.362 177.536 -0.174 RESID 53 (V): CA 66.292 66.292 66.046 0.246 RESID 53 (V): CB 31.717 31.717 31.766 -0.049 RESID 53 (V): H 8.006 8.006 7.445 0.561 RESID 54 (F): N 119.041 119.041 118.465 0.576 RESID 54 (F): HA 4.228 4.228 4.331 -0.103 RESID 54 (F): C 177.476 177.476 175.445 2.031 RESID 54 (F): CA 60.892 60.892 58.877 2.015 RESID 54 (F): CB 38.596 38.596 39.344 -0.748 RESID 54 (F): H 8.143 8.143 7.803 0.340 RESID 55 (R): N 117.543 117.543 119.349 -1.806 RESID 55 (R): HA 3.863 3.863 3.629 0.234 RESID 55 (R): C 177.832 177.832 177.246 0.586 RESID 55 (R): CA 57.706 57.706 57.080 0.626 RESID 55 (R): CB 29.476 29.476 29.831 -0.355 RESID 55 (R): H 8.112 8.112 7.304 0.808 RESID 56 (K): N 118.390 118.390 116.626 1.764 RESID 56 (K): HA 4.163 4.163 3.973 0.190 RESID 56 (K): C 177.400 177.400 178.405 -1.005 RESID 56 (K): CA 57.710 57.710 58.850 -1.140 RESID 56 (K): CB 32.779 32.779 31.879 0.900 RESID 56 (K): H 7.789 7.789 7.428 0.361 RESID 57 (K): N 118.190 118.190 121.829 -3.639 RESID 57 (K): HA 4.259 4.259 4.167 0.092 RESID 57 (K): C 176.791 176.791 176.700 0.091 RESID 57 (K): CA 56.425 56.425 55.951 0.474 RESID 57 (K): CB 32.823 32.823 30.957 1.866 RESID 57 (K): H 7.821 7.821 7.360 0.461 RESID 58 (G): N 107.289 107.289 110.683 -3.394 RESID 58 (G): C 173.607 173.607 174.901 -1.294 RESID 58 (G): CA 45.474 45.474 44.963 0.511 RESID 58 (G): H 7.927 7.927 8.064 -0.137 RESID 59 (H): N 116.847 116.847 117.552 -0.705 RESID 59 (H): HA 4.693 4.693 4.466 0.227 RESID 59 (H): C 174.153 174.153 175.963 -1.810 RESID 59 (H): CA 55.158 55.158 56.137 -0.979 RESID 59 (H): CB 28.915 28.915 30.320 -1.405 RESID 59 (H): H 8.120 8.120 7.991 0.129 RESID 60 (H): N 118.028 118.028 118.434 -0.406 RESID 60 (H): HA 4.692 4.692 4.573 0.119 RESID 60 (H): C 173.987 173.987 175.017 -1.030 RESID 60 (H): CA 55.508 55.508 56.363 -0.855 RESID 60 (H): CB 28.825 28.825 30.361 -1.536 RESID 60 (H): H 8.328 8.328 8.308 0.020 RESID 61 (H): N 118.101 118.101 117.986 0.115 RESID 61 (H): HA 4.690 4.690 4.785 -0.095 RESID 61 (H): C 174.032 174.032 175.164 -1.132 RESID 61 (H): CA 55.718 55.718 55.537 0.181 RESID 61 (H): CB 28.895 28.895 31.884 -2.989 RESID 61 (H): H 8.351 8.351 8.609 -0.258 RESID 62 (H): N 118.704 118.704 116.162 2.542 RESID 62 (H): HA 4.701 4.701 4.182 0.519 RESID 62 (H): C 173.803 173.803 174.210 -0.407 RESID 62 (H): CA 55.604 55.604 56.460 -0.856 RESID 62 (H): CB 29.163 29.163 28.892 0.271 RESID 62 (H): H 8.381 8.381 8.640 -0.259 RESID 63 (H): N 118.853 118.853 121.936 -3.083 RESID 63 (H): HA 4.681 4.681 4.092 0.589 RESID 63 (H): C 173.576 173.576 174.959 -1.383 RESID 63 (H): CA 55.698 55.698 55.948 -0.250 RESID 63 (H): CB 29.133 29.133 30.053 -0.920 RESID 63 (H): H 8.299 8.299 8.708 -0.409 N HA C CA CB H RESID 3 (E): -2.297 -0.143 0.150 -0.804 -0.902 -0.282 RESID 4 (G): -1.932 ----- 0.305 0.853 ----- -0.352 RESID 5 (G): -0.338 ----- 1.365 0.940 ----- 0.184 RESID 6 (D): -1.444 -0.190 0.766 -0.150 -1.633 -0.306 RESID 7 (F): -2.369 -0.035 1.313 1.323 0.231 -0.302 RESID 8 (D): -4.744 -0.340 0.558 0.612 -2.173 -0.323 RESID 9 (N): -0.894 -0.221 1.141 1.312 0.387 0.222 RESID 10 (Y): -2.246 0.084 -1.307 1.075 0.153 0.038 RESID 11 (Y): -2.080 0.093 -0.259 0.987 -0.273 -0.770 RESID 12 (G): 1.448 ----- 0.669 1.232 ----- -0.645 RESID 13 (A): -4.810 -0.249 0.548 1.371 0.595 -0.494 RESID 14 (D): -1.726 0.016 0.493 0.067 0.974 0.410 RESID 15 (N): -1.801 -0.036 -0.082 -0.378 -0.900 0.383 RESID 16 (Q): 0.564 0.219 0.386 -0.496 1.135 -0.167 RESID 17 (S): -0.600 -0.030 -0.060 0.826 0.213 0.179 RESID 18 (E): -8.880 0.066 -0.451 0.742 0.966 -0.746 RESID 19 (C): -0.560 0.429 0.349 -2.663 0.004 -0.446 RESID 20 (E): 2.994 0.080 0.077 0.293 -0.955 -0.370 RESID 21 (Y): 4.954 0.268 0.841 -0.190 3.328 -0.047 RESID 22 (T): -0.195 -0.372 0.241 -1.029 0.435 0.031 RESID 23 (D): 2.116 0.087 -1.236 -0.185 -0.900 -0.381 RESID 24 (W): 1.761 0.157 1.372 -0.460 0.864 -0.668 RESID 25 (K): 4.224 -0.047 -0.150 1.562 0.460 0.520 RESID 26 (S): -2.220 0.129 1.375 0.648 1.074 0.098 RESID 27 (S): 2.961 0.169 0.350 0.735 1.902 0.029 RESID 28 (G): 3.077 ----- 0.564 0.077 ----- 0.020 RESID 29 (A): 3.370 0.406 0.479 0.339 1.552 0.676 RESID 30 (L): -7.541 0.132 -1.314 0.549 0.430 -0.503 RESID 31 (I): -0.193 -0.325 -0.652 1.573 -0.313 -0.098 RESID 32 (P): ----- 0.016 0.743 0.019 0.328 ----- RESID 33 (A): 1.084 0.099 -0.248 1.015 0.121 -0.788 RESID 34 (I): -0.039 -0.102 0.466 0.848 -0.703 0.687 RESID 35 (Y): -1.964 0.037 0.607 -0.497 -0.576 0.612 RESID 36 (M): 1.278 -0.164 0.113 0.377 -1.617 0.157 RESID 37 (L): -1.238 -0.071 1.028 0.888 -0.081 0.628 RESID 38 (V): 2.009 -0.567 2.437 3.432 -0.524 0.814 RESID 39 (F): -0.753 -0.576 4.621 3.389 -3.210 -0.010 RESID 40 (L): 5.839 -0.657 2.570 2.520 -0.247 1.137 RESID 41 (L): -1.927 0.036 1.502 0.255 0.009 0.658 RESID 42 (G): 3.302 ----- 1.276 1.154 ----- 0.614 RESID 43 (T): -1.864 -0.237 0.368 1.821 -0.181 0.113 RESID 44 (T): -3.628 0.212 0.046 -0.607 0.839 -0.163 RESID 45 (G): -0.599 ----- 1.664 1.454 ----- -0.035 RESID 46 (N): -1.541 0.364 0.906 0.672 1.742 0.065 RESID 47 (G): 0.790 ----- 0.458 1.364 ----- 0.071 RESID 48 (L): -1.575 -0.569 2.890 1.936 -1.085 0.144 RESID 49 (V): 0.116 -0.260 0.466 1.751 0.130 -0.122 RESID 50 (L): 0.491 -0.420 -0.617 1.016 0.833 -0.222 RESID 51 (W): -3.828 -0.080 -0.063 -0.662 0.602 -0.183 RESID 52 (T): -3.184 -0.053 -0.254 -0.766 0.112 0.331 RESID 53 (V): -0.110 -0.060 -0.174 0.246 -0.049 0.561 RESID 54 (F): 0.576 -0.103 2.031 2.015 -0.748 0.340 RESID 55 (R): -1.806 0.234 0.586 0.626 -0.355 0.808 RESID 56 (K): 1.764 0.190 -1.005 -1.140 0.900 0.361 RESID 57 (K): -3.639 0.092 0.091 0.474 1.866 0.461 RESID 58 (G): -3.394 ----- -1.294 0.511 ----- -0.137 RESID 59 (H): -0.705 0.227 -1.810 -0.979 -1.405 0.129 RESID 60 (H): -0.406 0.119 -1.030 -0.855 -1.536 0.020 RESID 61 (H): 0.115 -0.095 -1.132 0.181 -2.989 -0.258 RESID 62 (H): 2.542 0.519 -0.407 -0.856 0.271 -0.259 RESID 63 (H): -3.083 0.589 -1.383 -0.250 -0.920 -0.409 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 61 Average Difference: 0.546 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 64 Average Difference: -0.006 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 62 Average Difference: -0.381 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 62 Average Difference: -0.515 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 54 Average Difference: 0.040 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 61 Average Difference: -0.034 +/- 0.434 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 122.599 0.163 RESID 2 (E): HA 4.438 4.438 4.159 0.279 RESID 2 (E): C 175.581 175.581 175.975 -0.394 RESID 2 (E): CA 56.360 56.360 56.907 -0.547 RESID 2 (E): CB 29.582 29.582 28.664 0.918 RESID 2 (E): H 8.628 8.628 8.588 0.040 RESID 3 (E): N 121.071 121.071 123.858 -2.787 RESID 3 (E): HA 4.381 4.381 4.284 0.097 RESID 3 (E): C 176.457 176.457 176.351 0.106 RESID 3 (E): CA 56.348 56.348 55.916 0.432 RESID 3 (E): CB 29.199 29.199 28.573 0.626 RESID 3 (E): H 8.393 8.393 8.676 -0.283 RESID 4 (G): N 109.717 109.717 111.467 -1.750 RESID 4 (G): C 174.677 174.677 174.442 0.235 RESID 4 (G): CA 45.641 45.641 45.215 0.426 RESID 4 (G): H 8.377 8.377 7.869 0.508 RESID 5 (G): N 108.373 108.373 111.036 -2.663 RESID 5 (G): C 174.047 174.047 174.216 -0.169 RESID 5 (G): CA 45.572 45.572 45.680 -0.108 RESID 5 (G): H 8.115 8.115 8.124 -0.009 RESID 6 (D): N 118.996 118.996 121.219 -2.223 RESID 6 (D): HA 4.649 4.649 4.328 0.321 RESID 6 (D): C 175.903 175.903 174.395 1.508 RESID 6 (D): CA 54.045 54.045 54.650 -0.605 RESID 6 (D): CB 39.344 39.344 40.292 -0.948 RESID 6 (D): H 8.166 8.166 8.439 -0.273 RESID 7 (F): N 119.750 119.750 121.061 -1.311 RESID 7 (F): HA 4.550 4.550 4.465 0.085 RESID 7 (F): C 175.919 175.919 175.875 0.044 RESID 7 (F): CA 58.932 58.932 58.842 0.090 RESID 7 (F): CB 39.180 39.180 39.944 -0.764 RESID 7 (F): H 8.151 8.151 8.346 -0.195 RESID 8 (D): N 118.526 118.526 124.055 -5.529 RESID 8 (D): HA 4.498 4.498 4.711 -0.213 RESID 8 (D): C 175.787 175.787 175.225 0.562 RESID 8 (D): CA 54.635 54.635 55.110 -0.475 RESID 8 (D): CB 39.203 39.203 41.017 -1.814 RESID 8 (D): H 8.161 8.161 8.501 -0.340 RESID 9 (N): N 117.291 117.291 118.610 -1.319 RESID 9 (N): HA 4.571 4.571 4.829 -0.258 RESID 9 (N): C 175.142 175.142 174.300 0.842 RESID 9 (N): CA 53.934 53.934 53.408 0.526 RESID 9 (N): CB 38.792 38.792 38.802 -0.010 RESID 9 (N): H 8.013 8.013 8.008 0.005 RESID 10 (Y): N 119.112 119.112 122.264 -3.152 RESID 10 (Y): HA 4.446 4.446 4.327 0.119 RESID 10 (Y): C 175.513 175.513 176.316 -0.803 RESID 10 (Y): CA 58.974 58.974 58.553 0.421 RESID 10 (Y): CB 38.883 38.883 36.102 2.781 RESID 10 (Y): H 7.848 7.848 8.235 -0.387 RESID 11 (Y): N 119.438 119.438 122.563 -3.125 RESID 11 (Y): HA 4.507 4.507 4.506 0.001 RESID 11 (Y): C 175.939 175.939 175.426 0.513 RESID 11 (Y): CA 58.297 58.297 57.522 0.775 RESID 11 (Y): CB 38.967 38.967 39.061 -0.094 RESID 11 (Y): H 7.849 7.849 8.413 -0.564 RESID 12 (G): N 109.685 109.685 109.150 0.535 RESID 12 (G): C 174.099 174.099 172.361 1.738 RESID 12 (G): CA 45.545 45.545 44.705 0.840 RESID 12 (G): H 7.792 7.792 7.932 -0.140 RESID 13 (A): N 123.072 123.072 122.201 0.871 RESID 13 (A): HA 4.275 4.275 4.498 -0.223 RESID 13 (A): C 177.669 177.669 175.716 1.953 RESID 13 (A): CA 52.970 52.970 52.714 0.256 RESID 13 (A): CB 19.290 19.290 19.439 -0.148 RESID 13 (A): H 7.880 7.880 8.057 -0.177 RESID 14 (D): N 117.540 117.540 117.949 -0.409 RESID 14 (D): HA 4.649 4.649 4.308 0.341 RESID 14 (D): C 175.649 175.649 175.125 0.524 RESID 14 (D): CA 53.964 53.964 55.005 -1.041 RESID 14 (D): CB 39.683 39.683 40.121 -0.438 RESID 14 (D): H 8.281 8.281 8.514 -0.233 RESID 15 (N): N 118.400 118.400 115.912 2.488 RESID 15 (N): HA 4.686 4.686 4.650 0.036 RESID 15 (N): C 175.351 175.351 174.511 0.840 RESID 15 (N): CA 53.608 53.608 53.758 -0.150 RESID 15 (N): CB 38.942 38.942 39.335 -0.393 RESID 15 (N): H 8.137 8.137 7.837 0.300 RESID 16 (Q): N 120.072 120.072 120.338 -0.266 RESID 16 (Q): HA 4.360 4.360 3.988 0.372 RESID 16 (Q): C 176.206 176.206 175.009 1.197 RESID 16 (Q): CA 56.402 56.402 56.333 0.069 RESID 16 (Q): CB 29.169 29.169 26.218 2.951 RESID 16 (Q): H 8.284 8.284 8.277 0.007 RESID 17 (S): N 116.112 116.112 115.241 0.871 RESID 17 (S): HA 4.440 4.440 4.182 0.258 RESID 17 (S): C 174.568 174.568 175.064 -0.496 RESID 17 (S): CA 58.911 58.911 59.396 -0.485 RESID 17 (S): CB 63.897 63.897 63.706 0.191 RESID 17 (S): H 8.211 8.211 8.150 0.061 RESID 18 (E): N 121.378 121.378 121.558 -0.180 RESID 18 (E): HA 4.379 4.379 4.317 0.062 RESID 18 (E): C 175.934 175.934 175.606 0.328 RESID 18 (E): CA 56.406 56.406 55.973 0.433 RESID 18 (E): CB 29.133 29.133 30.654 -1.521 RESID 18 (E): H 8.262 8.262 8.568 -0.306 RESID 19 (C): N 119.418 119.418 120.793 -1.375 RESID 19 (C): HA 4.444 4.444 4.482 -0.038 RESID 19 (C): C 174.568 174.568 174.721 -0.153 RESID 19 (C): CA 58.839 58.839 59.082 -0.243 RESID 19 (C): CB 27.973 27.973 29.954 -1.981 RESID 19 (C): H 8.182 8.182 7.956 0.226 RESID 20 (E): N 122.737 122.737 119.332 3.405 RESID 20 (E): HA 4.307 4.307 3.919 0.388 RESID 20 (E): C 176.083 176.083 175.407 0.676 RESID 20 (E): CA 56.540 56.540 57.822 -1.282 RESID 20 (E): CB 28.866 28.866 28.748 0.118 RESID 20 (E): H 8.303 8.303 8.538 -0.235 RESID 21 (Y): N 119.549 119.549 119.669 -0.120 RESID 21 (Y): HA 4.474 4.474 3.957 0.517 RESID 21 (Y): C 175.826 175.826 174.294 1.532 RESID 21 (Y): CA 58.671 58.671 59.205 -0.533 RESID 21 (Y): CB 38.589 38.589 37.371 1.218 RESID 21 (Y): H 7.888 7.888 8.174 -0.286 RESID 22 (T): N 112.218 112.218 113.542 -1.324 RESID 22 (T): HA 4.163 4.163 3.810 0.353 RESID 22 (T): C 174.737 174.737 173.657 1.080 RESID 22 (T): CA 62.778 62.778 61.774 1.004 RESID 22 (T): CB 69.531 69.531 69.812 -0.281 RESID 22 (T): H 7.683 7.683 7.109 0.574 RESID 23 (D): N 121.090 121.090 121.334 -0.244 RESID 23 (D): HA 4.711 4.711 4.668 0.043 RESID 23 (D): C 176.279 176.279 176.520 -0.241 RESID 23 (D): CA 54.110 54.110 53.333 0.777 RESID 23 (D): CB 39.338 39.338 40.739 -1.401 RESID 23 (D): H 8.059 8.059 7.365 0.694 RESID 24 (W): N 121.546 121.546 122.547 -1.001 RESID 24 (W): HA 4.486 4.486 4.421 0.065 RESID 24 (W): C 177.051 177.051 177.585 -0.534 RESID 24 (W): CA 58.828 58.828 57.432 1.396 RESID 24 (W): CB 29.068 29.068 27.633 1.435 RESID 24 (W): H 7.888 7.888 7.178 0.710 RESID 25 (K): N 120.106 120.106 121.582 -1.476 RESID 25 (K): HA 3.990 3.990 4.245 -0.255 RESID 25 (K): C 176.764 176.764 176.418 0.346 RESID 25 (K): CA 57.722 57.722 56.913 0.809 RESID 25 (K): CB 32.301 32.301 30.313 1.988 RESID 25 (K): H 7.620 7.620 8.329 -0.709 RESID 26 (S): N 114.114 114.114 114.410 -0.296 RESID 26 (S): HA 4.471 4.471 4.422 0.049 RESID 26 (S): C 175.124 175.124 174.541 0.583 RESID 26 (S): CA 58.757 58.757 60.158 -1.401 RESID 26 (S): CB 63.812 63.812 63.619 0.193 RESID 26 (S): H 7.796 7.796 8.230 -0.434 RESID 27 (S): N 116.655 116.655 116.908 -0.253 RESID 27 (S): HA 4.386 4.386 4.642 -0.256 RESID 27 (S): C 175.505 175.505 174.382 1.123 RESID 27 (S): CA 59.611 59.611 59.053 0.558 RESID 27 (S): CB 64.117 64.117 64.528 -0.411 RESID 27 (S): H 8.046 8.046 7.835 0.211 RESID 28 (G): N 111.049 111.049 108.943 2.106 RESID 28 (G): C 174.495 174.495 173.533 0.962 RESID 28 (G): CA 46.121 46.121 45.937 0.184 RESID 28 (G): H 8.304 8.304 8.188 0.116 RESID 29 (A): N 121.693 121.693 120.881 0.812 RESID 29 (A): HA 4.349 4.349 3.862 0.487 RESID 29 (A): C 177.695 177.695 176.524 1.171 RESID 29 (A): CA 53.111 53.111 53.946 -0.835 RESID 29 (A): CB 19.964 19.964 17.895 2.069 RESID 29 (A): H 7.941 7.941 8.374 -0.433 RESID 30 (L): N 117.996 117.996 114.602 3.394 RESID 30 (L): HA 4.182 4.182 4.295 -0.113 RESID 30 (L): C 177.484 177.484 177.892 -0.408 RESID 30 (L): CA 57.970 57.970 55.606 2.364 RESID 30 (L): CB 42.422 42.422 42.578 -0.156 RESID 30 (L): H 7.968 7.968 7.940 0.028 RESID 31 (I): N 117.106 117.106 120.105 -2.999 RESID 31 (I): HA 3.939 3.939 4.204 -0.265 RESID 31 (I): C 174.998 174.998 175.675 -0.677 RESID 31 (I): CA 65.922 65.922 63.908 2.014 RESID 31 (I): CB 35.108 35.108 35.613 -0.505 RESID 31 (I): H 8.027 8.027 8.149 -0.122 RESID 32 (P): HA 4.284 4.284 4.275 0.009 RESID 32 (P): C 178.663 178.663 178.192 0.471 RESID 32 (P): CA 65.993 65.993 65.761 0.232 RESID 32 (P): CB 31.056 31.056 30.837 0.219 RESID 33 (A): N 119.031 119.031 119.759 -0.728 RESID 33 (A): HA 4.166 4.166 4.278 -0.112 RESID 33 (A): C 178.942 178.942 178.996 -0.054 RESID 33 (A): CA 55.540 55.540 54.450 1.090 RESID 33 (A): CB 18.485 18.485 18.320 0.166 RESID 33 (A): H 7.580 7.580 8.508 -0.928 RESID 34 (I): N 117.923 117.923 117.459 0.464 RESID 34 (I): HA 3.699 3.699 4.027 -0.329 RESID 34 (I): C 177.833 177.833 176.274 1.559 RESID 34 (I): CA 65.112 65.112 62.715 2.397 RESID 34 (I): CB 37.351 37.351 38.386 -1.035 RESID 34 (I): H 8.234 8.234 7.778 0.456 RESID 35 (Y): N 118.746 118.746 120.897 -2.151 RESID 35 (Y): HA 4.115 4.115 4.399 -0.284 RESID 35 (Y): C 178.044 178.044 177.120 0.924 RESID 35 (Y): CA 61.758 61.758 61.807 -0.049 RESID 35 (Y): CB 38.015 38.015 39.654 -1.639 RESID 35 (Y): H 8.355 8.355 7.296 1.059 RESID 36 (M): N 117.813 117.813 117.148 0.665 RESID 36 (M): HA 4.281 4.281 4.549 -0.268 RESID 36 (M): C 178.139 178.139 176.340 1.799 RESID 36 (M): CA 58.482 58.482 57.360 1.122 RESID 36 (M): CB 31.716 31.716 32.262 -0.546 RESID 36 (M): H 8.107 8.107 7.958 0.149 RESID 37 (L): N 120.311 120.311 118.381 1.930 RESID 37 (L): HA 4.075 4.075 4.424 -0.349 RESID 37 (L): C 178.399 178.399 176.565 1.834 RESID 37 (L): CA 58.470 58.470 55.958 2.513 RESID 37 (L): CB 41.953 41.953 41.468 0.485 RESID 37 (L): H 8.229 8.229 7.854 0.375 RESID 38 (V): N 118.080 118.080 117.919 0.161 RESID 38 (V): HA 3.525 3.525 4.161 -0.636 RESID 38 (V): C 178.139 178.139 177.480 0.659 RESID 38 (V): CA 67.152 67.152 63.400 3.752 RESID 38 (V): CB 31.450 31.450 33.512 -2.062 RESID 38 (V): H 8.363 8.363 7.862 0.501 RESID 39 (F): N 120.151 120.151 122.530 -2.379 RESID 39 (F): HA 4.223 4.223 4.249 -0.026 RESID 39 (F): C 178.544 178.544 175.293 3.251 RESID 39 (F): CA 61.326 61.326 60.662 0.664 RESID 39 (F): CB 38.916 38.916 39.467 -0.551 RESID 39 (F): H 8.306 8.306 7.619 0.687 RESID 40 (L): N 121.004 121.004 115.737 5.267 RESID 40 (L): HA 4.023 4.023 3.694 0.329 RESID 40 (L): C 179.704 179.704 179.306 0.398 RESID 40 (L): CA 57.938 57.938 56.336 1.602 RESID 40 (L): CB 42.292 42.292 41.177 1.115 RESID 40 (L): H 8.567 8.567 7.339 1.228 RESID 41 (L): N 119.593 119.593 119.792 -0.199 RESID 41 (L): HA 4.061 4.061 3.976 0.085 RESID 41 (L): C 178.966 178.966 178.497 0.469 RESID 41 (L): CA 57.696 57.696 57.249 0.447 RESID 41 (L): CB 41.792 41.792 40.535 1.257 RESID 41 (L): H 8.503 8.503 8.157 0.346 RESID 42 (G): N 105.838 105.838 103.110 2.728 RESID 42 (G): C 175.587 175.587 174.330 1.257 RESID 42 (G): CA 46.570 46.570 45.819 0.751 RESID 42 (G): H 8.355 8.355 7.847 0.508 RESID 43 (T): N 112.333 112.333 113.136 -0.803 RESID 43 (T): HA 4.290 4.290 4.719 -0.429 RESID 43 (T): C 175.765 175.765 174.226 1.539 RESID 43 (T): CA 63.680 63.680 61.376 2.304 RESID 43 (T): CB 69.626 69.626 70.276 -0.650 RESID 43 (T): H 7.895 7.895 7.363 0.532 RESID 44 (T): N 112.041 112.041 117.791 -5.750 RESID 44 (T): HA 4.388 4.388 3.802 0.586 RESID 44 (T): C 175.555 175.555 174.929 0.626 RESID 44 (T): CA 62.732 62.732 65.257 -2.525 RESID 44 (T): CB 70.240 70.240 68.007 2.233 RESID 44 (T): H 7.684 7.684 8.409 -0.725 RESID 45 (G): N 109.756 109.756 110.238 -0.482 RESID 45 (G): C 174.948 174.948 172.256 2.692 RESID 45 (G): CA 46.352 46.352 44.968 1.383 RESID 45 (G): H 8.058 8.058 8.388 -0.330 RESID 46 (N): N 117.561 117.561 117.591 -0.030 RESID 46 (N): HA 4.845 4.845 4.758 0.087 RESID 46 (N): C 175.853 175.853 175.788 0.065 RESID 46 (N): CA 54.092 54.092 52.915 1.177 RESID 46 (N): CB 39.513 39.513 39.789 -0.276 RESID 46 (N): H 8.202 8.202 7.715 0.487 RESID 47 (G): N 108.715 108.715 112.324 -3.609 RESID 47 (G): C 174.431 174.431 175.022 -0.591 RESID 47 (G): CA 47.161 47.161 46.744 0.417 RESID 47 (G): H 8.600 8.600 8.846 -0.246 RESID 48 (L): N 120.089 120.089 119.825 0.264 RESID 48 (L): HA 4.319 4.319 4.596 -0.277 RESID 48 (L): C 179.243 179.243 177.787 1.456 RESID 48 (L): CA 57.316 57.316 55.847 1.469 RESID 48 (L): CB 41.838 41.838 42.111 -0.273 RESID 48 (L): H 8.003 8.003 7.528 0.475 RESID 49 (V): N 120.573 120.573 118.720 1.853 RESID 49 (V): HA 3.821 3.821 3.848 -0.027 RESID 49 (V): C 177.520 177.520 178.306 -0.786 RESID 49 (V): CA 66.062 66.062 66.356 -0.294 RESID 49 (V): CB 31.488 31.488 30.890 0.598 RESID 49 (V): H 7.910 7.910 8.248 -0.338 RESID 50 (L): N 119.718 119.718 119.061 0.657 RESID 50 (L): HA 4.027 4.027 4.262 -0.235 RESID 50 (L): C 178.169 178.169 178.830 -0.661 RESID 50 (L): CA 58.052 58.052 57.962 0.090 RESID 50 (L): CB 41.741 41.741 41.513 0.229 RESID 50 (L): H 7.860 7.860 8.000 -0.140 RESID 51 (W): N 118.071 118.071 121.469 -3.398 RESID 51 (W): HA 4.542 4.542 4.273 0.269 RESID 51 (W): C 177.296 177.296 177.542 -0.246 RESID 51 (W): CA 59.918 59.918 60.290 -0.372 RESID 51 (W): CB 29.975 29.975 28.511 1.464 RESID 51 (W): H 8.109 8.109 7.796 0.313 RESID 52 (T): N 113.243 113.243 115.956 -2.713 RESID 52 (T): HA 3.773 3.773 3.445 0.328 RESID 52 (T): C 176.402 176.402 176.256 0.146 RESID 52 (T): CA 66.690 66.690 66.715 -0.025 RESID 52 (T): CB 68.921 68.921 68.778 0.143 RESID 52 (T): H 8.072 8.072 7.572 0.500 RESID 53 (V): N 120.307 120.307 121.914 -1.607 RESID 53 (V): HA 3.663 3.663 3.627 0.036 RESID 53 (V): C 177.362 177.362 177.326 0.036 RESID 53 (V): CA 66.292 66.292 65.928 0.364 RESID 53 (V): CB 31.717 31.717 31.653 0.064 RESID 53 (V): H 8.006 8.006 7.557 0.449 RESID 54 (F): N 119.041 119.041 117.508 1.533 RESID 54 (F): HA 4.228 4.228 4.320 -0.092 RESID 54 (F): C 177.476 177.476 175.248 2.228 RESID 54 (F): CA 60.892 60.892 59.345 1.547 RESID 54 (F): CB 38.596 38.596 39.453 -0.857 RESID 54 (F): H 8.143 8.143 8.499 -0.356 RESID 55 (R): N 117.543 117.543 118.713 -1.170 RESID 55 (R): HA 3.863 3.863 3.874 -0.011 RESID 55 (R): C 177.832 177.832 178.145 -0.313 RESID 55 (R): CA 57.706 57.706 56.867 0.839 RESID 55 (R): CB 29.476 29.476 30.246 -0.770 RESID 55 (R): H 8.112 8.112 7.327 0.785 RESID 56 (K): N 118.390 118.390 119.835 -1.445 RESID 56 (K): HA 4.163 4.163 3.952 0.211 RESID 56 (K): C 177.400 177.400 179.132 -1.732 RESID 56 (K): CA 57.710 57.710 58.935 -1.225 RESID 56 (K): CB 32.779 32.779 32.105 0.674 RESID 56 (K): H 7.789 7.789 8.303 -0.514 RESID 57 (K): N 118.190 118.190 118.904 -0.714 RESID 57 (K): HA 4.259 4.259 4.258 0.001 RESID 57 (K): C 176.791 176.791 176.073 0.718 RESID 57 (K): CA 56.425 56.425 55.936 0.489 RESID 57 (K): CB 32.823 32.823 30.902 1.921 RESID 57 (K): H 7.821 7.821 7.523 0.298 RESID 58 (G): N 107.289 107.289 108.043 -0.754 RESID 58 (G): C 173.607 173.607 174.567 -0.960 RESID 58 (G): CA 45.474 45.474 44.710 0.764 RESID 58 (G): H 7.927 7.927 7.865 0.062 RESID 59 (H): N 116.847 116.847 120.926 -4.079 RESID 59 (H): HA 4.693 4.693 4.434 0.259 RESID 59 (H): C 174.153 174.153 176.421 -2.268 RESID 59 (H): CA 55.158 55.158 57.269 -2.111 RESID 59 (H): CB 28.915 28.915 30.347 -1.432 RESID 59 (H): H 8.120 8.120 7.743 0.377 RESID 60 (H): N 118.028 118.028 118.139 -0.111 RESID 60 (H): HA 4.692 4.692 4.488 0.204 RESID 60 (H): C 173.987 173.987 174.971 -0.984 RESID 60 (H): CA 55.508 55.508 56.896 -1.388 RESID 60 (H): CB 28.825 28.825 29.904 -1.079 RESID 60 (H): H 8.328 8.328 8.418 -0.090 RESID 61 (H): N 118.101 118.101 125.484 -7.383 RESID 61 (H): HA 4.690 4.690 4.492 0.198 RESID 61 (H): C 174.032 174.032 175.461 -1.429 RESID 61 (H): CA 55.718 55.718 56.047 -0.329 RESID 61 (H): CB 28.895 28.895 29.794 -0.899 RESID 61 (H): H 8.351 8.351 8.695 -0.344 RESID 62 (H): N 118.704 118.704 125.252 -6.548 RESID 62 (H): HA 4.701 4.701 4.332 0.369 RESID 62 (H): C 173.803 173.803 175.412 -1.609 RESID 62 (H): CA 55.604 55.604 56.424 -0.820 RESID 62 (H): CB 29.163 29.163 28.959 0.204 RESID 62 (H): H 8.381 8.381 8.661 -0.280 RESID 63 (H): N 118.853 118.853 123.568 -4.715 RESID 63 (H): HA 4.681 4.681 4.492 0.189 RESID 63 (H): C 173.576 173.576 176.313 -2.737 RESID 63 (H): CA 55.698 55.698 56.745 -1.047 RESID 63 (H): CB 29.133 29.133 30.827 -1.694 RESID 63 (H): H 8.299 8.299 8.518 -0.219 N HA C CA CB H RESID 3 (E): -2.787 0.097 0.106 0.432 0.626 -0.283 RESID 4 (G): -1.750 ----- 0.235 0.426 ----- 0.508 RESID 5 (G): -2.663 ----- -0.169 -0.108 ----- -0.009 RESID 6 (D): -2.223 0.321 1.508 -0.605 -0.948 -0.273 RESID 7 (F): -1.311 0.085 0.044 0.090 -0.764 -0.195 RESID 8 (D): -5.529 -0.213 0.562 -0.475 -1.814 -0.340 RESID 9 (N): -1.319 -0.258 0.842 0.526 -0.010 0.005 RESID 10 (Y): -3.152 0.119 -0.803 0.421 2.781 -0.387 RESID 11 (Y): -3.125 0.001 0.513 0.775 -0.094 -0.564 RESID 12 (G): 0.535 ----- 1.738 0.840 ----- -0.140 RESID 13 (A): 0.871 -0.223 1.953 0.256 -0.148 -0.177 RESID 14 (D): -0.409 0.341 0.524 -1.041 -0.438 -0.233 RESID 15 (N): 2.488 0.036 0.840 -0.150 -0.393 0.300 RESID 16 (Q): -0.266 0.372 1.197 0.069 2.951 0.007 RESID 17 (S): 0.871 0.258 -0.496 -0.485 0.191 0.061 RESID 18 (E): -0.180 0.062 0.328 0.433 -1.521 -0.306 RESID 19 (C): -1.375 -0.038 -0.153 -0.243 -1.981 0.226 RESID 20 (E): 3.405 0.388 0.676 -1.282 0.118 -0.235 RESID 21 (Y): -0.120 0.517 1.532 -0.533 1.218 -0.286 RESID 22 (T): -1.324 0.353 1.080 1.004 -0.281 0.574 RESID 23 (D): -0.244 0.043 -0.241 0.777 -1.401 0.694 RESID 24 (W): -1.001 0.065 -0.534 1.396 1.435 0.710 RESID 25 (K): -1.476 -0.255 0.346 0.809 1.988 -0.709 RESID 26 (S): -0.296 0.049 0.583 -1.401 0.193 -0.434 RESID 27 (S): -0.253 -0.256 1.123 0.558 -0.411 0.211 RESID 28 (G): 2.106 ----- 0.962 0.184 ----- 0.116 RESID 29 (A): 0.812 0.487 1.171 -0.835 2.069 -0.433 RESID 30 (L): 3.394 -0.113 -0.408 2.364 -0.156 0.028 RESID 31 (I): -2.999 -0.265 -0.677 2.014 -0.505 -0.122 RESID 32 (P): ----- 0.009 0.471 0.232 0.219 ----- RESID 33 (A): -0.728 -0.112 -0.054 1.090 0.166 -0.928 RESID 34 (I): 0.464 -0.329 1.559 2.397 -1.035 0.456 RESID 35 (Y): -2.151 -0.284 0.924 -0.049 -1.639 1.059 RESID 36 (M): 0.665 -0.268 1.799 1.122 -0.546 0.149 RESID 37 (L): 1.930 -0.349 1.834 2.513 0.485 0.375 RESID 38 (V): 0.161 -0.636 0.659 3.752 -2.062 0.501 RESID 39 (F): -2.379 -0.026 3.251 0.664 -0.551 0.687 RESID 40 (L): 5.267 0.329 0.398 1.602 1.115 1.228 RESID 41 (L): -0.199 0.085 0.469 0.447 1.257 0.346 RESID 42 (G): 2.728 ----- 1.257 0.751 ----- 0.508 RESID 43 (T): -0.803 -0.429 1.539 2.304 -0.650 0.532 RESID 44 (T): -5.750 0.586 0.626 -2.525 2.233 -0.725 RESID 45 (G): -0.482 ----- 2.692 1.383 ----- -0.330 RESID 46 (N): -0.030 0.087 0.065 1.177 -0.276 0.487 RESID 47 (G): -3.609 ----- -0.591 0.417 ----- -0.246 RESID 48 (L): 0.264 -0.277 1.456 1.469 -0.273 0.475 RESID 49 (V): 1.853 -0.027 -0.786 -0.294 0.598 -0.338 RESID 50 (L): 0.657 -0.235 -0.661 0.090 0.229 -0.140 RESID 51 (W): -3.398 0.269 -0.246 -0.372 1.464 0.313 RESID 52 (T): -2.713 0.328 0.146 -0.025 0.143 0.500 RESID 53 (V): -1.607 0.036 0.036 0.364 0.064 0.449 RESID 54 (F): 1.533 -0.092 2.228 1.547 -0.857 -0.356 RESID 55 (R): -1.170 -0.011 -0.313 0.839 -0.770 0.785 RESID 56 (K): -1.445 0.211 -1.732 -1.225 0.674 -0.514 RESID 57 (K): -0.714 0.001 0.718 0.489 1.921 0.298 RESID 58 (G): -0.754 ----- -0.960 0.764 ----- 0.062 RESID 59 (H): -4.079 0.259 -2.268 -2.111 -1.432 0.377 RESID 60 (H): -0.111 0.204 -0.984 -1.388 -1.079 -0.090 RESID 61 (H): -7.383 0.198 -1.429 -0.329 -0.899 -0.344 RESID 62 (H): -6.548 0.369 -1.609 -0.820 0.204 -0.280 RESID 63 (H): -4.715 0.189 -2.737 -1.047 -1.694 -0.219 DATA CS_STAT_INFO N RMS: 2.545 ppm Count: 61 Average Difference: 0.892 +/- 2.403 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 64 Average Difference: -0.051 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.188 ppm Count: 62 Average Difference: -0.351 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 62 Average Difference: -0.337 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 54 Average Difference: -0.012 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 61 Average Difference: -0.056 +/- 0.450 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 125.032 -2.270 RESID 2 (E): HA 4.438 4.438 4.485 -0.047 RESID 2 (E): C 175.581 175.581 175.539 0.042 RESID 2 (E): CA 56.360 56.360 56.448 -0.088 RESID 2 (E): CB 29.582 29.582 29.204 0.378 RESID 2 (E): H 8.628 8.628 8.746 -0.118 RESID 3 (E): N 121.071 121.071 120.843 0.228 RESID 3 (E): HA 4.381 4.381 4.546 -0.165 RESID 3 (E): C 176.457 176.457 176.337 0.120 RESID 3 (E): CA 56.348 56.348 56.584 -0.236 RESID 3 (E): CB 29.199 29.199 29.942 -0.743 RESID 3 (E): H 8.393 8.393 7.926 0.467 RESID 4 (G): N 109.717 109.717 109.341 0.376 RESID 4 (G): C 174.677 174.677 175.233 -0.556 RESID 4 (G): CA 45.641 45.641 44.460 1.181 RESID 4 (G): H 8.377 8.377 8.389 -0.012 RESID 5 (G): N 108.373 108.373 107.461 0.912 RESID 5 (G): C 174.047 174.047 174.079 -0.032 RESID 5 (G): CA 45.572 45.572 44.492 1.080 RESID 5 (G): H 8.115 8.115 8.001 0.114 RESID 6 (D): N 118.996 118.996 120.710 -1.714 RESID 6 (D): HA 4.649 4.649 4.867 -0.218 RESID 6 (D): C 175.903 175.903 174.967 0.936 RESID 6 (D): CA 54.045 54.045 54.979 -0.934 RESID 6 (D): CB 39.344 39.344 40.262 -0.918 RESID 6 (D): H 8.166 8.166 8.489 -0.323 RESID 7 (F): N 119.750 119.750 123.661 -3.911 RESID 7 (F): HA 4.550 4.550 4.734 -0.184 RESID 7 (F): C 175.919 175.919 173.938 1.981 RESID 7 (F): CA 58.932 58.932 58.947 -0.014 RESID 7 (F): CB 39.180 39.180 40.243 -1.063 RESID 7 (F): H 8.151 8.151 8.273 -0.122 RESID 8 (D): N 118.526 118.526 122.262 -3.736 RESID 8 (D): HA 4.498 4.498 4.671 -0.173 RESID 8 (D): C 175.787 175.787 175.117 0.670 RESID 8 (D): CA 54.635 54.635 54.569 0.066 RESID 8 (D): CB 39.203 39.203 41.250 -2.047 RESID 8 (D): H 8.161 8.161 8.325 -0.164 RESID 9 (N): N 117.291 117.291 116.840 0.451 RESID 9 (N): HA 4.571 4.571 4.369 0.202 RESID 9 (N): C 175.142 175.142 174.403 0.739 RESID 9 (N): CA 53.934 53.934 53.857 0.077 RESID 9 (N): CB 38.792 38.792 36.889 1.903 RESID 9 (N): H 8.013 8.013 8.387 -0.374 RESID 10 (Y): N 119.112 119.112 118.385 0.727 RESID 10 (Y): HA 4.446 4.446 4.162 0.284 RESID 10 (Y): C 175.513 175.513 176.615 -1.102 RESID 10 (Y): CA 58.974 58.974 60.349 -1.375 RESID 10 (Y): CB 38.883 38.883 38.579 0.304 RESID 10 (Y): H 7.848 7.848 8.102 -0.254 RESID 11 (Y): N 119.438 119.438 117.562 1.876 RESID 11 (Y): HA 4.507 4.507 4.382 0.125 RESID 11 (Y): C 175.939 175.939 176.581 -0.642 RESID 11 (Y): CA 58.297 58.297 59.453 -1.155 RESID 11 (Y): CB 38.967 38.967 39.173 -0.206 RESID 11 (Y): H 7.849 7.849 8.161 -0.312 RESID 12 (G): N 109.685 109.685 109.732 -0.047 RESID 12 (G): C 174.099 174.099 173.709 0.390 RESID 12 (G): CA 45.545 45.545 45.890 -0.345 RESID 12 (G): H 7.792 7.792 8.752 -0.960 RESID 13 (A): N 123.072 123.072 123.853 -0.781 RESID 13 (A): HA 4.275 4.275 4.382 -0.107 RESID 13 (A): C 177.669 177.669 176.323 1.346 RESID 13 (A): CA 52.970 52.970 52.650 0.320 RESID 13 (A): CB 19.290 19.290 17.380 1.910 RESID 13 (A): H 7.880 7.880 8.047 -0.167 RESID 14 (D): N 117.540 117.540 121.097 -3.557 RESID 14 (D): HA 4.649 4.649 4.748 -0.099 RESID 14 (D): C 175.649 175.649 175.190 0.459 RESID 14 (D): CA 53.964 53.964 54.043 -0.079 RESID 14 (D): CB 39.683 39.683 41.667 -1.984 RESID 14 (D): H 8.281 8.281 8.377 -0.096 RESID 15 (N): N 118.400 118.400 118.480 -0.080 RESID 15 (N): HA 4.686 4.686 4.740 -0.054 RESID 15 (N): C 175.351 175.351 175.082 0.269 RESID 15 (N): CA 53.608 53.608 53.689 -0.081 RESID 15 (N): CB 38.942 38.942 39.443 -0.501 RESID 15 (N): H 8.137 8.137 8.023 0.114 RESID 16 (Q): N 120.072 120.072 119.707 0.365 RESID 16 (Q): HA 4.360 4.360 4.021 0.339 RESID 16 (Q): C 176.206 176.206 174.784 1.422 RESID 16 (Q): CA 56.402 56.402 56.691 -0.289 RESID 16 (Q): CB 29.169 29.169 27.051 2.118 RESID 16 (Q): H 8.284 8.284 8.553 -0.269 RESID 17 (S): N 116.112 116.112 116.991 -0.879 RESID 17 (S): HA 4.440 4.440 4.430 0.010 RESID 17 (S): C 174.568 174.568 174.407 0.161 RESID 17 (S): CA 58.911 58.911 58.561 0.350 RESID 17 (S): CB 63.897 63.897 62.282 1.615 RESID 17 (S): H 8.211 8.211 8.137 0.074 RESID 18 (E): N 121.378 121.378 123.515 -2.137 RESID 18 (E): HA 4.379 4.379 4.042 0.337 RESID 18 (E): C 175.934 175.934 175.132 0.802 RESID 18 (E): CA 56.406 56.406 57.731 -1.325 RESID 18 (E): CB 29.133 29.133 29.102 0.031 RESID 18 (E): H 8.262 8.262 8.248 0.014 RESID 19 (C): N 119.418 119.418 121.575 -2.157 RESID 19 (C): HA 4.444 4.444 4.880 -0.436 RESID 19 (C): C 174.568 174.568 174.319 0.249 RESID 19 (C): CA 58.839 58.839 57.861 0.978 RESID 19 (C): CB 27.973 27.973 28.482 -0.509 RESID 19 (C): H 8.182 8.182 8.317 -0.135 RESID 20 (E): N 122.737 122.737 121.643 1.094 RESID 20 (E): HA 4.307 4.307 4.238 0.069 RESID 20 (E): C 176.083 176.083 175.822 0.261 RESID 20 (E): CA 56.540 56.540 56.684 -0.144 RESID 20 (E): CB 28.866 28.866 28.981 -0.115 RESID 20 (E): H 8.303 8.303 8.541 -0.238 RESID 21 (Y): N 119.549 119.549 120.514 -0.965 RESID 21 (Y): HA 4.474 4.474 4.617 -0.143 RESID 21 (Y): C 175.826 175.826 175.135 0.691 RESID 21 (Y): CA 58.671 58.671 59.524 -0.853 RESID 21 (Y): CB 38.589 38.589 37.469 1.120 RESID 21 (Y): H 7.888 7.888 8.280 -0.392 RESID 22 (T): N 112.218 112.218 113.883 -1.665 RESID 22 (T): HA 4.163 4.163 3.521 0.642 RESID 22 (T): C 174.737 174.737 174.956 -0.219 RESID 22 (T): CA 62.778 62.778 64.100 -1.321 RESID 22 (T): CB 69.531 69.531 68.757 0.774 RESID 22 (T): H 7.683 7.683 7.534 0.149 RESID 23 (D): N 121.090 121.090 119.883 1.207 RESID 23 (D): HA 4.711 4.711 4.679 0.032 RESID 23 (D): C 176.279 176.279 176.876 -0.597 RESID 23 (D): CA 54.110 54.110 55.526 -1.416 RESID 23 (D): CB 39.338 39.338 41.008 -1.670 RESID 23 (D): H 8.059 8.059 7.658 0.401 RESID 24 (W): N 121.546 121.546 120.608 0.938 RESID 24 (W): HA 4.486 4.486 4.511 -0.025 RESID 24 (W): C 177.051 177.051 177.341 -0.290 RESID 24 (W): CA 58.828 58.828 55.706 3.122 RESID 24 (W): CB 29.068 29.068 28.396 0.672 RESID 24 (W): H 7.888 7.888 7.463 0.425 RESID 25 (K): N 120.106 120.106 119.902 0.204 RESID 25 (K): HA 3.990 3.990 3.949 0.041 RESID 25 (K): C 176.764 176.764 175.492 1.272 RESID 25 (K): CA 57.722 57.722 56.600 1.122 RESID 25 (K): CB 32.301 32.301 29.929 2.372 RESID 25 (K): H 7.620 7.620 7.969 -0.349 RESID 26 (S): N 114.114 114.114 117.332 -3.218 RESID 26 (S): HA 4.471 4.471 4.294 0.177 RESID 26 (S): C 175.124 175.124 175.135 -0.011 RESID 26 (S): CA 58.757 58.757 61.126 -2.369 RESID 26 (S): CB 63.812 63.812 63.693 0.119 RESID 26 (S): H 7.796 7.796 8.414 -0.618 RESID 27 (S): N 116.655 116.655 113.940 2.715 RESID 27 (S): HA 4.386 4.386 4.653 -0.267 RESID 27 (S): C 175.505 175.505 175.784 -0.279 RESID 27 (S): CA 59.611 59.611 58.570 1.041 RESID 27 (S): CB 64.117 64.117 64.157 -0.040 RESID 27 (S): H 8.046 8.046 8.034 0.012 RESID 28 (G): N 111.049 111.049 111.104 -0.055 RESID 28 (G): C 174.495 174.495 173.945 0.550 RESID 28 (G): CA 46.121 46.121 46.640 -0.519 RESID 28 (G): H 8.304 8.304 8.321 -0.017 RESID 29 (A): N 121.693 121.693 122.241 -0.548 RESID 29 (A): HA 4.349 4.349 4.434 -0.085 RESID 29 (A): C 177.695 177.695 176.507 1.188 RESID 29 (A): CA 53.111 53.111 51.134 1.977 RESID 29 (A): CB 19.964 19.964 18.785 1.179 RESID 29 (A): H 7.941 7.941 7.476 0.465 RESID 30 (L): N 117.996 117.996 124.491 -6.495 RESID 30 (L): HA 4.182 4.182 3.960 0.222 RESID 30 (L): C 177.484 177.484 178.063 -0.579 RESID 30 (L): CA 57.970 57.970 57.816 0.153 RESID 30 (L): CB 42.422 42.422 42.242 0.180 RESID 30 (L): H 7.968 7.968 7.821 0.147 RESID 31 (I): N 117.106 117.106 116.544 0.562 RESID 31 (I): HA 3.939 3.939 4.250 -0.311 RESID 31 (I): C 174.998 174.998 176.128 -1.130 RESID 31 (I): CA 65.922 65.922 63.523 2.399 RESID 31 (I): CB 35.108 35.108 35.720 -0.612 RESID 31 (I): H 8.027 8.027 8.130 -0.103 RESID 32 (P): HA 4.284 4.284 4.326 -0.042 RESID 32 (P): C 178.663 178.663 177.281 1.382 RESID 32 (P): CA 65.993 65.993 65.584 0.409 RESID 32 (P): CB 31.056 31.056 30.653 0.403 RESID 33 (A): N 119.031 119.031 119.213 -0.182 RESID 33 (A): HA 4.166 4.166 4.216 -0.050 RESID 33 (A): C 178.942 178.942 178.669 0.273 RESID 33 (A): CA 55.540 55.540 54.243 1.297 RESID 33 (A): CB 18.485 18.485 18.803 -0.318 RESID 33 (A): H 7.580 7.580 7.569 0.011 RESID 34 (I): N 117.923 117.923 117.297 0.626 RESID 34 (I): HA 3.699 3.699 3.947 -0.248 RESID 34 (I): C 177.833 177.833 177.085 0.748 RESID 34 (I): CA 65.112 65.112 61.790 3.322 RESID 34 (I): CB 37.351 37.351 36.486 0.865 RESID 34 (I): H 8.234 8.234 7.910 0.324 RESID 35 (Y): N 118.746 118.746 120.428 -1.682 RESID 35 (Y): HA 4.115 4.115 4.220 -0.105 RESID 35 (Y): C 178.044 178.044 178.058 -0.014 RESID 35 (Y): CA 61.758 61.758 62.647 -0.888 RESID 35 (Y): CB 38.015 38.015 38.757 -0.742 RESID 35 (Y): H 8.355 8.355 7.516 0.839 RESID 36 (M): N 117.813 117.813 118.081 -0.268 RESID 36 (M): HA 4.281 4.281 4.316 -0.035 RESID 36 (M): C 178.139 178.139 178.037 0.102 RESID 36 (M): CA 58.482 58.482 59.291 -0.809 RESID 36 (M): CB 31.716 31.716 32.695 -0.979 RESID 36 (M): H 8.107 8.107 7.742 0.365 RESID 37 (L): N 120.311 120.311 118.579 1.732 RESID 37 (L): HA 4.075 4.075 4.179 -0.104 RESID 37 (L): C 178.399 178.399 177.348 1.051 RESID 37 (L): CA 58.470 58.470 57.170 1.300 RESID 37 (L): CB 41.953 41.953 40.852 1.101 RESID 37 (L): H 8.229 8.229 7.718 0.511 RESID 38 (V): N 118.080 118.080 116.911 1.169 RESID 38 (V): HA 3.525 3.525 4.123 -0.598 RESID 38 (V): C 178.139 178.139 175.727 2.412 RESID 38 (V): CA 67.152 67.152 62.741 4.411 RESID 38 (V): CB 31.450 31.450 33.443 -1.993 RESID 38 (V): H 8.363 8.363 7.607 0.756 RESID 39 (F): N 120.151 120.151 119.656 0.495 RESID 39 (F): HA 4.223 4.223 4.428 -0.205 RESID 39 (F): C 178.544 178.544 176.426 2.118 RESID 39 (F): CA 61.326 61.326 60.887 0.439 RESID 39 (F): CB 38.916 38.916 41.582 -2.666 RESID 39 (F): H 8.306 8.306 7.794 0.512 RESID 40 (L): N 121.004 121.004 116.823 4.181 RESID 40 (L): HA 4.023 4.023 4.354 -0.331 RESID 40 (L): C 179.704 179.704 179.479 0.225 RESID 40 (L): CA 57.938 57.938 57.737 0.201 RESID 40 (L): CB 42.292 42.292 41.362 0.930 RESID 40 (L): H 8.567 8.567 7.685 0.882 RESID 41 (L): N 119.593 119.593 119.798 -0.205 RESID 41 (L): HA 4.061 4.061 4.017 0.044 RESID 41 (L): C 178.966 178.966 178.092 0.874 RESID 41 (L): CA 57.696 57.696 57.421 0.275 RESID 41 (L): CB 41.792 41.792 41.676 0.116 RESID 41 (L): H 8.503 8.503 8.117 0.386 RESID 42 (G): N 105.838 105.838 101.515 4.323 RESID 42 (G): C 175.587 175.587 173.995 1.592 RESID 42 (G): CA 46.570 46.570 45.037 1.533 RESID 42 (G): H 8.355 8.355 7.995 0.360 RESID 43 (T): N 112.333 112.333 115.300 -2.967 RESID 43 (T): HA 4.290 4.290 4.756 -0.466 RESID 43 (T): C 175.765 175.765 174.144 1.621 RESID 43 (T): CA 63.680 63.680 60.954 2.726 RESID 43 (T): CB 69.626 69.626 69.882 -0.256 RESID 43 (T): H 7.895 7.895 7.429 0.466 RESID 44 (T): N 112.041 112.041 116.949 -4.908 RESID 44 (T): HA 4.388 4.388 4.034 0.354 RESID 44 (T): C 175.555 175.555 174.511 1.044 RESID 44 (T): CA 62.732 62.732 65.334 -2.602 RESID 44 (T): CB 70.240 70.240 68.509 1.731 RESID 44 (T): H 7.684 7.684 8.367 -0.683 RESID 45 (G): N 109.756 109.756 109.980 -0.224 RESID 45 (G): C 174.948 174.948 172.684 2.264 RESID 45 (G): CA 46.352 46.352 45.016 1.336 RESID 45 (G): H 8.058 8.058 8.410 -0.352 RESID 46 (N): N 117.561 117.561 119.501 -1.940 RESID 46 (N): HA 4.845 4.845 4.477 0.368 RESID 46 (N): C 175.853 175.853 175.020 0.833 RESID 46 (N): CA 54.092 54.092 53.600 0.492 RESID 46 (N): CB 39.513 39.513 37.081 2.432 RESID 46 (N): H 8.202 8.202 8.031 0.171 RESID 47 (G): N 108.715 108.715 108.837 -0.122 RESID 47 (G): C 174.431 174.431 173.552 0.879 RESID 47 (G): CA 47.161 47.161 45.693 1.468 RESID 47 (G): H 8.600 8.600 8.751 -0.151 RESID 48 (L): N 120.089 120.089 120.850 -0.761 RESID 48 (L): HA 4.319 4.319 4.736 -0.417 RESID 48 (L): C 179.243 179.243 177.628 1.615 RESID 48 (L): CA 57.316 57.316 55.363 1.953 RESID 48 (L): CB 41.838 41.838 44.177 -2.339 RESID 48 (L): H 8.003 8.003 7.797 0.206 RESID 49 (V): N 120.573 120.573 121.265 -0.692 RESID 49 (V): HA 3.821 3.821 3.986 -0.165 RESID 49 (V): C 177.520 177.520 176.217 1.303 RESID 49 (V): CA 66.062 66.062 65.500 0.562 RESID 49 (V): CB 31.488 31.488 32.119 -0.631 RESID 49 (V): H 7.910 7.910 7.613 0.297 RESID 50 (L): N 119.718 119.718 115.415 4.303 RESID 50 (L): HA 4.027 4.027 4.648 -0.621 RESID 50 (L): C 178.169 178.169 177.425 0.744 RESID 50 (L): CA 58.052 58.052 55.033 3.019 RESID 50 (L): CB 41.741 41.741 40.273 1.468 RESID 50 (L): H 7.860 7.860 8.005 -0.145 RESID 51 (W): N 118.071 118.071 122.148 -4.077 RESID 51 (W): HA 4.542 4.542 4.908 -0.366 RESID 51 (W): C 177.296 177.296 176.291 1.005 RESID 51 (W): CA 59.918 59.918 58.972 0.946 RESID 51 (W): CB 29.975 29.975 29.285 0.690 RESID 51 (W): H 8.109 8.109 7.674 0.435 RESID 52 (T): N 113.243 113.243 115.025 -1.782 RESID 52 (T): HA 3.773 3.773 3.739 0.034 RESID 52 (T): C 176.402 176.402 176.175 0.227 RESID 52 (T): CA 66.690 66.690 63.958 2.732 RESID 52 (T): CB 68.921 68.921 68.325 0.596 RESID 52 (T): H 8.072 8.072 8.103 -0.031 RESID 53 (V): N 120.307 120.307 121.347 -1.040 RESID 53 (V): HA 3.663 3.663 3.788 -0.125 RESID 53 (V): C 177.362 177.362 177.225 0.137 RESID 53 (V): CA 66.292 66.292 65.810 0.482 RESID 53 (V): CB 31.717 31.717 31.689 0.028 RESID 53 (V): H 8.006 8.006 7.848 0.158 RESID 54 (F): N 119.041 119.041 118.097 0.944 RESID 54 (F): HA 4.228 4.228 4.280 -0.052 RESID 54 (F): C 177.476 177.476 175.441 2.035 RESID 54 (F): CA 60.892 60.892 59.084 1.808 RESID 54 (F): CB 38.596 38.596 39.383 -0.787 RESID 54 (F): H 8.143 8.143 7.493 0.650 RESID 55 (R): N 117.543 117.543 119.063 -1.520 RESID 55 (R): HA 3.863 3.863 3.310 0.553 RESID 55 (R): C 177.832 177.832 177.673 0.159 RESID 55 (R): CA 57.706 57.706 57.042 0.664 RESID 55 (R): CB 29.476 29.476 30.135 -0.659 RESID 55 (R): H 8.112 8.112 7.176 0.936 RESID 56 (K): N 118.390 118.390 118.539 -0.149 RESID 56 (K): HA 4.163 4.163 3.791 0.372 RESID 56 (K): C 177.400 177.400 177.669 -0.269 RESID 56 (K): CA 57.710 57.710 58.641 -0.931 RESID 56 (K): CB 32.779 32.779 31.909 0.870 RESID 56 (K): H 7.789 7.789 7.811 -0.022 RESID 57 (K): N 118.190 118.190 118.932 -0.742 RESID 57 (K): HA 4.259 4.259 4.357 -0.098 RESID 57 (K): C 176.791 176.791 176.621 0.170 RESID 57 (K): CA 56.425 56.425 55.791 0.634 RESID 57 (K): CB 32.823 32.823 31.704 1.119 RESID 57 (K): H 7.821 7.821 7.283 0.538 RESID 58 (G): N 107.289 107.289 108.438 -1.149 RESID 58 (G): C 173.607 173.607 174.642 -1.035 RESID 58 (G): CA 45.474 45.474 44.680 0.794 RESID 58 (G): H 7.927 7.927 7.521 0.406 RESID 59 (H): N 116.847 116.847 118.582 -1.735 RESID 59 (H): HA 4.693 4.693 4.294 0.399 RESID 59 (H): C 174.153 174.153 176.078 -1.925 RESID 59 (H): CA 55.158 55.158 57.251 -2.093 RESID 59 (H): CB 28.915 28.915 29.698 -0.783 RESID 59 (H): H 8.120 8.120 7.605 0.515 RESID 60 (H): N 118.028 118.028 120.308 -2.280 RESID 60 (H): HA 4.692 4.692 4.248 0.444 RESID 60 (H): C 173.987 173.987 175.330 -1.343 RESID 60 (H): CA 55.508 55.508 55.741 -0.233 RESID 60 (H): CB 28.825 28.825 29.319 -0.493 RESID 60 (H): H 8.328 8.328 8.259 0.069 RESID 61 (H): N 118.101 118.101 124.585 -6.484 RESID 61 (H): HA 4.690 4.690 4.545 0.145 RESID 61 (H): C 174.032 174.032 174.826 -0.794 RESID 61 (H): CA 55.718 55.718 54.522 1.196 RESID 61 (H): CB 28.895 28.895 30.828 -1.933 RESID 61 (H): H 8.351 8.351 8.168 0.183 RESID 62 (H): N 118.704 118.704 118.450 0.254 RESID 62 (H): HA 4.701 4.701 4.224 0.477 RESID 62 (H): C 173.803 173.803 174.726 -0.923 RESID 62 (H): CA 55.604 55.604 56.987 -1.383 RESID 62 (H): CB 29.163 29.163 29.211 -0.048 RESID 62 (H): H 8.381 8.381 8.691 -0.310 RESID 63 (H): N 118.853 118.853 122.338 -3.485 RESID 63 (H): HA 4.681 4.681 4.049 0.632 RESID 63 (H): C 173.576 173.576 174.421 -0.845 RESID 63 (H): CA 55.698 55.698 57.021 -1.323 RESID 63 (H): CB 29.133 29.133 29.420 -0.287 RESID 63 (H): H 8.299 8.299 8.314 -0.015 N HA C CA CB H RESID 3 (E): 0.228 -0.165 0.120 -0.236 -0.743 0.467 RESID 4 (G): 0.376 ----- -0.556 1.181 ----- -0.012 RESID 5 (G): 0.912 ----- -0.032 1.080 ----- 0.114 RESID 6 (D): -1.714 -0.218 0.936 -0.934 -0.918 -0.323 RESID 7 (F): -3.911 -0.184 1.981 -0.014 -1.063 -0.122 RESID 8 (D): -3.736 -0.173 0.670 0.066 -2.047 -0.164 RESID 9 (N): 0.451 0.202 0.739 0.077 1.903 -0.374 RESID 10 (Y): 0.727 0.284 -1.102 -1.375 0.304 -0.254 RESID 11 (Y): 1.876 0.125 -0.642 -1.155 -0.206 -0.312 RESID 12 (G): -0.047 ----- 0.390 -0.345 ----- -0.960 RESID 13 (A): -0.781 -0.107 1.346 0.320 1.910 -0.167 RESID 14 (D): -3.557 -0.099 0.459 -0.079 -1.984 -0.096 RESID 15 (N): -0.080 -0.054 0.269 -0.081 -0.501 0.114 RESID 16 (Q): 0.365 0.339 1.422 -0.289 2.118 -0.269 RESID 17 (S): -0.879 0.010 0.161 0.350 1.615 0.074 RESID 18 (E): -2.137 0.337 0.802 -1.325 0.031 0.014 RESID 19 (C): -2.157 -0.436 0.249 0.978 -0.509 -0.135 RESID 20 (E): 1.094 0.069 0.261 -0.144 -0.115 -0.238 RESID 21 (Y): -0.965 -0.143 0.691 -0.853 1.120 -0.392 RESID 22 (T): -1.665 0.642 -0.219 -1.321 0.774 0.149 RESID 23 (D): 1.207 0.032 -0.597 -1.416 -1.670 0.401 RESID 24 (W): 0.938 -0.025 -0.290 3.122 0.672 0.425 RESID 25 (K): 0.204 0.041 1.272 1.122 2.372 -0.349 RESID 26 (S): -3.218 0.177 -0.011 -2.369 0.119 -0.618 RESID 27 (S): 2.715 -0.267 -0.279 1.041 -0.040 0.012 RESID 28 (G): -0.055 ----- 0.550 -0.519 ----- -0.017 RESID 29 (A): -0.548 -0.085 1.188 1.977 1.179 0.465 RESID 30 (L): -6.495 0.222 -0.579 0.153 0.180 0.147 RESID 31 (I): 0.562 -0.311 -1.130 2.399 -0.612 -0.103 RESID 32 (P): ----- -0.042 1.382 0.409 0.403 ----- RESID 33 (A): -0.182 -0.050 0.273 1.297 -0.318 0.011 RESID 34 (I): 0.626 -0.248 0.748 3.322 0.865 0.324 RESID 35 (Y): -1.682 -0.105 -0.014 -0.888 -0.742 0.839 RESID 36 (M): -0.268 -0.035 0.102 -0.809 -0.979 0.365 RESID 37 (L): 1.732 -0.104 1.051 1.300 1.101 0.511 RESID 38 (V): 1.169 -0.598 2.412 4.411 -1.993 0.756 RESID 39 (F): 0.495 -0.205 2.118 0.439 -2.666 0.512 RESID 40 (L): 4.181 -0.331 0.225 0.201 0.930 0.882 RESID 41 (L): -0.205 0.044 0.874 0.275 0.116 0.386 RESID 42 (G): 4.323 ----- 1.592 1.533 ----- 0.360 RESID 43 (T): -2.967 -0.466 1.621 2.726 -0.256 0.466 RESID 44 (T): -4.908 0.354 1.044 -2.602 1.731 -0.683 RESID 45 (G): -0.224 ----- 2.264 1.336 ----- -0.352 RESID 46 (N): -1.940 0.368 0.833 0.492 2.432 0.171 RESID 47 (G): -0.122 ----- 0.879 1.468 ----- -0.151 RESID 48 (L): -0.761 -0.417 1.615 1.953 -2.339 0.206 RESID 49 (V): -0.692 -0.165 1.303 0.562 -0.631 0.297 RESID 50 (L): 4.303 -0.621 0.744 3.019 1.468 -0.145 RESID 51 (W): -4.077 -0.366 1.005 0.946 0.690 0.435 RESID 52 (T): -1.782 0.034 0.227 2.732 0.596 -0.031 RESID 53 (V): -1.040 -0.125 0.137 0.482 0.028 0.158 RESID 54 (F): 0.944 -0.052 2.035 1.808 -0.787 0.650 RESID 55 (R): -1.520 0.553 0.159 0.664 -0.659 0.936 RESID 56 (K): -0.149 0.372 -0.269 -0.931 0.870 -0.022 RESID 57 (K): -0.742 -0.098 0.170 0.634 1.119 0.538 RESID 58 (G): -1.149 ----- -1.035 0.794 ----- 0.406 RESID 59 (H): -1.735 0.399 -1.925 -2.093 -0.783 0.515 RESID 60 (H): -2.280 0.444 -1.343 -0.233 -0.493 0.069 RESID 61 (H): -6.484 0.145 -0.794 1.196 -1.933 0.183 RESID 62 (H): 0.254 0.477 -0.923 -1.383 -0.048 -0.310 RESID 63 (H): -3.485 0.632 -0.845 -1.323 -0.287 -0.015 DATA CS_STAT_INFO N RMS: 2.300 ppm Count: 61 Average Difference: 0.704 +/- 2.208 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 64 Average Difference: 0.001 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 62 Average Difference: -0.416 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.479 ppm Count: 62 Average Difference: -0.404 +/- 1.434 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 54 Average Difference: -0.031 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 61 Average Difference: -0.092 +/- 0.388 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 120.668 2.094 RESID 2 (E): HA 4.438 4.438 4.018 0.420 RESID 2 (E): C 175.581 175.581 175.199 0.382 RESID 2 (E): CA 56.360 56.360 57.045 -0.685 RESID 2 (E): CB 29.582 29.582 29.051 0.531 RESID 2 (E): H 8.628 8.628 8.542 0.086 RESID 3 (E): N 121.071 121.071 120.421 0.650 RESID 3 (E): HA 4.381 4.381 4.526 -0.145 RESID 3 (E): C 176.457 176.457 176.070 0.387 RESID 3 (E): CA 56.348 56.348 56.817 -0.469 RESID 3 (E): CB 29.199 29.199 30.246 -1.047 RESID 3 (E): H 8.393 8.393 8.389 0.004 RESID 4 (G): N 109.717 109.717 111.620 -1.903 RESID 4 (G): C 174.677 174.677 174.214 0.463 RESID 4 (G): CA 45.641 45.641 44.630 1.011 RESID 4 (G): H 8.377 8.377 8.444 -0.067 RESID 5 (G): N 108.373 108.373 110.506 -2.133 RESID 5 (G): C 174.047 174.047 173.375 0.672 RESID 5 (G): CA 45.572 45.572 44.701 0.871 RESID 5 (G): H 8.115 8.115 8.007 0.108 RESID 6 (D): N 118.996 118.996 122.276 -3.280 RESID 6 (D): HA 4.649 4.649 4.592 0.057 RESID 6 (D): C 175.903 175.903 176.819 -0.916 RESID 6 (D): CA 54.045 54.045 53.393 0.652 RESID 6 (D): CB 39.344 39.344 41.351 -2.007 RESID 6 (D): H 8.166 8.166 7.861 0.305 RESID 7 (F): N 119.750 119.750 120.910 -1.160 RESID 7 (F): HA 4.550 4.550 4.498 0.052 RESID 7 (F): C 175.919 175.919 175.876 0.043 RESID 7 (F): CA 58.932 58.932 58.956 -0.024 RESID 7 (F): CB 39.180 39.180 39.803 -0.623 RESID 7 (F): H 8.151 8.151 7.979 0.172 RESID 8 (D): N 118.526 118.526 120.883 -2.357 RESID 8 (D): HA 4.498 4.498 4.918 -0.420 RESID 8 (D): C 175.787 175.787 175.244 0.543 RESID 8 (D): CA 54.635 54.635 54.237 0.398 RESID 8 (D): CB 39.203 39.203 40.959 -1.756 RESID 8 (D): H 8.161 8.161 8.479 -0.318 RESID 9 (N): N 117.291 117.291 118.805 -1.514 RESID 9 (N): HA 4.571 4.571 4.920 -0.349 RESID 9 (N): C 175.142 175.142 174.089 1.053 RESID 9 (N): CA 53.934 53.934 52.594 1.340 RESID 9 (N): CB 38.792 38.792 38.568 0.224 RESID 9 (N): H 8.013 8.013 8.415 -0.402 RESID 10 (Y): N 119.112 119.112 120.980 -1.868 RESID 10 (Y): HA 4.446 4.446 4.400 0.046 RESID 10 (Y): C 175.513 175.513 176.428 -0.915 RESID 10 (Y): CA 58.974 58.974 57.881 1.093 RESID 10 (Y): CB 38.883 38.883 38.269 0.614 RESID 10 (Y): H 7.848 7.848 7.938 -0.090 RESID 11 (Y): N 119.438 119.438 125.277 -5.839 RESID 11 (Y): HA 4.507 4.507 4.493 0.014 RESID 11 (Y): C 175.939 175.939 174.767 1.172 RESID 11 (Y): CA 58.297 58.297 58.299 -0.002 RESID 11 (Y): CB 38.967 38.967 39.248 -0.281 RESID 11 (Y): H 7.849 7.849 8.306 -0.457 RESID 12 (G): N 109.685 109.685 108.619 1.066 RESID 12 (G): C 174.099 174.099 173.522 0.577 RESID 12 (G): CA 45.545 45.545 44.295 1.250 RESID 12 (G): H 7.792 7.792 8.061 -0.269 RESID 13 (A): N 123.072 123.072 127.121 -4.049 RESID 13 (A): HA 4.275 4.275 4.285 -0.010 RESID 13 (A): C 177.669 177.669 176.882 0.787 RESID 13 (A): CA 52.970 52.970 51.819 1.151 RESID 13 (A): CB 19.290 19.290 18.103 1.187 RESID 13 (A): H 7.880 7.880 8.394 -0.514 RESID 14 (D): N 117.540 117.540 122.641 -5.101 RESID 14 (D): HA 4.649 4.649 4.318 0.331 RESID 14 (D): C 175.649 175.649 175.508 0.141 RESID 14 (D): CA 53.964 53.964 54.915 -0.951 RESID 14 (D): CB 39.683 39.683 39.530 0.153 RESID 14 (D): H 8.281 8.281 8.404 -0.123 RESID 15 (N): N 118.400 118.400 121.753 -3.353 RESID 15 (N): HA 4.686 4.686 4.638 0.048 RESID 15 (N): C 175.351 175.351 175.839 -0.488 RESID 15 (N): CA 53.608 53.608 53.742 -0.134 RESID 15 (N): CB 38.942 38.942 39.375 -0.433 RESID 15 (N): H 8.137 8.137 8.512 -0.375 RESID 16 (Q): N 120.072 120.072 120.423 -0.351 RESID 16 (Q): HA 4.360 4.360 4.296 0.064 RESID 16 (Q): C 176.206 176.206 175.991 0.215 RESID 16 (Q): CA 56.402 56.402 56.302 0.100 RESID 16 (Q): CB 29.169 29.169 28.331 0.838 RESID 16 (Q): H 8.284 8.284 8.295 -0.011 RESID 17 (S): N 116.112 116.112 116.616 -0.504 RESID 17 (S): HA 4.440 4.440 4.361 0.079 RESID 17 (S): C 174.568 174.568 173.588 0.980 RESID 17 (S): CA 58.911 58.911 57.326 1.585 RESID 17 (S): CB 63.897 63.897 62.276 1.621 RESID 17 (S): H 8.211 8.211 8.107 0.104 RESID 18 (E): N 121.378 121.378 125.418 -4.040 RESID 18 (E): HA 4.379 4.379 4.440 -0.061 RESID 18 (E): C 175.934 175.934 175.441 0.493 RESID 18 (E): CA 56.406 56.406 56.079 0.327 RESID 18 (E): CB 29.133 29.133 30.160 -1.027 RESID 18 (E): H 8.262 8.262 8.061 0.201 RESID 19 (C): N 119.418 119.418 123.528 -4.110 RESID 19 (C): HA 4.444 4.444 4.688 -0.244 RESID 19 (C): C 174.568 174.568 173.684 0.884 RESID 19 (C): CA 58.839 58.839 58.573 0.266 RESID 19 (C): CB 27.973 27.973 30.678 -2.705 RESID 19 (C): H 8.182 8.182 8.521 -0.339 RESID 20 (E): N 122.737 122.737 117.309 5.428 RESID 20 (E): HA 4.307 4.307 3.856 0.451 RESID 20 (E): C 176.083 176.083 175.439 0.644 RESID 20 (E): CA 56.540 56.540 57.819 -1.279 RESID 20 (E): CB 28.866 28.866 29.211 -0.345 RESID 20 (E): H 8.303 8.303 8.564 -0.261 RESID 21 (Y): N 119.549 119.549 112.147 7.402 RESID 21 (Y): HA 4.474 4.474 4.294 0.180 RESID 21 (Y): C 175.826 175.826 174.114 1.712 RESID 21 (Y): CA 58.671 58.671 58.108 0.563 RESID 21 (Y): CB 38.589 38.589 38.100 0.489 RESID 21 (Y): H 7.888 7.888 7.790 0.098 RESID 22 (T): N 112.218 112.218 112.832 -0.614 RESID 22 (T): HA 4.163 4.163 3.357 0.806 RESID 22 (T): C 174.737 174.737 173.796 0.941 RESID 22 (T): CA 62.778 62.778 63.922 -1.144 RESID 22 (T): CB 69.531 69.531 69.199 0.332 RESID 22 (T): H 7.683 7.683 7.162 0.521 RESID 23 (D): N 121.090 121.090 120.119 0.971 RESID 23 (D): HA 4.711 4.711 4.709 0.002 RESID 23 (D): C 176.279 176.279 177.305 -1.026 RESID 23 (D): CA 54.110 54.110 53.388 0.722 RESID 23 (D): CB 39.338 39.338 40.611 -1.273 RESID 23 (D): H 8.059 8.059 7.897 0.162 RESID 24 (W): N 121.546 121.546 121.020 0.526 RESID 24 (W): HA 4.486 4.486 4.426 0.060 RESID 24 (W): C 177.051 177.051 177.279 -0.228 RESID 24 (W): CA 58.828 58.828 57.633 1.195 RESID 24 (W): CB 29.068 29.068 28.226 0.843 RESID 24 (W): H 7.888 7.888 7.141 0.747 RESID 25 (K): N 120.106 120.106 119.774 0.332 RESID 25 (K): HA 3.990 3.990 4.428 -0.438 RESID 25 (K): C 176.764 176.764 176.293 0.471 RESID 25 (K): CA 57.722 57.722 56.688 1.034 RESID 25 (K): CB 32.301 32.301 30.553 1.748 RESID 25 (K): H 7.620 7.620 8.006 -0.386 RESID 26 (S): N 114.114 114.114 118.575 -4.461 RESID 26 (S): HA 4.471 4.471 4.523 -0.052 RESID 26 (S): C 175.124 175.124 174.720 0.404 RESID 26 (S): CA 58.757 58.757 58.584 0.173 RESID 26 (S): CB 63.812 63.812 63.947 -0.135 RESID 26 (S): H 7.796 7.796 8.209 -0.413 RESID 27 (S): N 116.655 116.655 114.902 1.753 RESID 27 (S): HA 4.386 4.386 4.227 0.159 RESID 27 (S): C 175.505 175.505 175.274 0.231 RESID 27 (S): CA 59.611 59.611 59.336 0.276 RESID 27 (S): CB 64.117 64.117 62.049 2.068 RESID 27 (S): H 8.046 8.046 8.514 -0.468 RESID 28 (G): N 111.049 111.049 107.260 3.789 RESID 28 (G): C 174.495 174.495 172.962 1.533 RESID 28 (G): CA 46.121 46.121 44.953 1.168 RESID 28 (G): H 8.304 8.304 8.170 0.134 RESID 29 (A): N 121.693 121.693 121.262 0.431 RESID 29 (A): HA 4.349 4.349 4.595 -0.246 RESID 29 (A): C 177.695 177.695 177.152 0.543 RESID 29 (A): CA 53.111 53.111 51.818 1.294 RESID 29 (A): CB 19.964 19.964 19.385 0.579 RESID 29 (A): H 7.941 7.941 7.721 0.220 RESID 30 (L): N 117.996 117.996 120.480 -2.484 RESID 30 (L): HA 4.182 4.182 4.012 0.170 RESID 30 (L): C 177.484 177.484 177.908 -0.424 RESID 30 (L): CA 57.970 57.970 57.720 0.250 RESID 30 (L): CB 42.422 42.422 42.037 0.385 RESID 30 (L): H 7.968 7.968 7.795 0.173 RESID 31 (I): N 117.106 117.106 116.636 0.470 RESID 31 (I): HA 3.939 3.939 4.394 -0.455 RESID 31 (I): C 174.998 174.998 175.469 -0.471 RESID 31 (I): CA 65.922 65.922 62.306 3.616 RESID 31 (I): CB 35.108 35.108 35.858 -0.750 RESID 31 (I): H 8.027 8.027 8.069 -0.042 RESID 32 (P): HA 4.284 4.284 4.348 -0.064 RESID 32 (P): C 178.663 178.663 177.395 1.268 RESID 32 (P): CA 65.993 65.993 65.446 0.547 RESID 32 (P): CB 31.056 31.056 30.659 0.397 RESID 33 (A): N 119.031 119.031 119.463 -0.432 RESID 33 (A): HA 4.166 4.166 4.166 0.000 RESID 33 (A): C 178.942 178.942 178.804 0.138 RESID 33 (A): CA 55.540 55.540 54.417 1.123 RESID 33 (A): CB 18.485 18.485 18.758 -0.273 RESID 33 (A): H 7.580 7.580 7.610 -0.030 RESID 34 (I): N 117.923 117.923 118.440 -0.517 RESID 34 (I): HA 3.699 3.699 3.967 -0.268 RESID 34 (I): C 177.833 177.833 177.384 0.449 RESID 34 (I): CA 65.112 65.112 63.755 1.357 RESID 34 (I): CB 37.351 37.351 38.338 -0.987 RESID 34 (I): H 8.234 8.234 7.904 0.330 RESID 35 (Y): N 118.746 118.746 121.077 -2.331 RESID 35 (Y): HA 4.115 4.115 4.183 -0.068 RESID 35 (Y): C 178.044 178.044 177.037 1.007 RESID 35 (Y): CA 61.758 61.758 62.461 -0.703 RESID 35 (Y): CB 38.015 38.015 38.773 -0.758 RESID 35 (Y): H 8.355 8.355 7.716 0.639 RESID 36 (M): N 117.813 117.813 117.295 0.518 RESID 36 (M): HA 4.281 4.281 4.410 -0.129 RESID 36 (M): C 178.139 178.139 178.005 0.134 RESID 36 (M): CA 58.482 58.482 58.663 -0.181 RESID 36 (M): CB 31.716 31.716 33.032 -1.316 RESID 36 (M): H 8.107 8.107 7.719 0.388 RESID 37 (L): N 120.311 120.311 121.133 -0.822 RESID 37 (L): HA 4.075 4.075 4.100 -0.025 RESID 37 (L): C 178.399 178.399 178.038 0.361 RESID 37 (L): CA 58.470 58.470 58.135 0.335 RESID 37 (L): CB 41.953 41.953 41.836 0.117 RESID 37 (L): H 8.229 8.229 7.747 0.482 RESID 38 (V): N 118.080 118.080 116.256 1.824 RESID 38 (V): HA 3.525 3.525 3.895 -0.370 RESID 38 (V): C 178.139 178.139 176.503 1.636 RESID 38 (V): CA 67.152 67.152 64.292 2.860 RESID 38 (V): CB 31.450 31.450 31.909 -0.459 RESID 38 (V): H 8.363 8.363 7.636 0.727 RESID 39 (F): N 120.151 120.151 119.801 0.350 RESID 39 (F): HA 4.223 4.223 4.418 -0.195 RESID 39 (F): C 178.544 178.544 177.295 1.249 RESID 39 (F): CA 61.326 61.326 60.701 0.625 RESID 39 (F): CB 38.916 38.916 40.266 -1.350 RESID 39 (F): H 8.306 8.306 7.751 0.555 RESID 40 (L): N 121.004 121.004 117.781 3.223 RESID 40 (L): HA 4.023 4.023 4.121 -0.098 RESID 40 (L): C 179.704 179.704 177.898 1.806 RESID 40 (L): CA 57.938 57.938 57.072 0.866 RESID 40 (L): CB 42.292 42.292 40.985 1.307 RESID 40 (L): H 8.567 8.567 8.373 0.194 RESID 41 (L): N 119.593 119.593 117.100 2.493 RESID 41 (L): HA 4.061 4.061 4.154 -0.093 RESID 41 (L): C 178.966 178.966 177.364 1.602 RESID 41 (L): CA 57.696 57.696 55.109 2.587 RESID 41 (L): CB 41.792 41.792 42.124 -0.332 RESID 41 (L): H 8.503 8.503 7.842 0.661 RESID 42 (G): N 105.838 105.838 104.071 1.767 RESID 42 (G): C 175.587 175.587 173.724 1.863 RESID 42 (G): CA 46.570 46.570 45.325 1.246 RESID 42 (G): H 8.355 8.355 8.007 0.348 RESID 43 (T): N 112.333 112.333 113.872 -1.539 RESID 43 (T): HA 4.290 4.290 4.558 -0.268 RESID 43 (T): C 175.765 175.765 173.856 1.909 RESID 43 (T): CA 63.680 63.680 60.736 2.944 RESID 43 (T): CB 69.626 69.626 69.580 0.046 RESID 43 (T): H 7.895 7.895 7.451 0.444 RESID 44 (T): N 112.041 112.041 113.733 -1.692 RESID 44 (T): HA 4.388 4.388 3.956 0.432 RESID 44 (T): C 175.555 175.555 174.894 0.661 RESID 44 (T): CA 62.732 62.732 64.465 -1.733 RESID 44 (T): CB 70.240 70.240 67.728 2.512 RESID 44 (T): H 7.684 7.684 8.147 -0.463 RESID 45 (G): N 109.756 109.756 110.303 -0.547 RESID 45 (G): C 174.948 174.948 173.320 1.628 RESID 45 (G): CA 46.352 46.352 45.236 1.116 RESID 45 (G): H 8.058 8.058 8.384 -0.326 RESID 46 (N): N 117.561 117.561 117.534 0.027 RESID 46 (N): HA 4.845 4.845 4.374 0.471 RESID 46 (N): C 175.853 175.853 174.314 1.539 RESID 46 (N): CA 54.092 54.092 53.920 0.172 RESID 46 (N): CB 39.513 39.513 36.954 2.559 RESID 46 (N): H 8.202 8.202 8.328 -0.126 RESID 47 (G): N 108.715 108.715 105.577 3.138 RESID 47 (G): C 174.431 174.431 174.126 0.305 RESID 47 (G): CA 47.161 47.161 44.598 2.563 RESID 47 (G): H 8.600 8.600 7.927 0.673 RESID 48 (L): N 120.089 120.089 120.177 -0.088 RESID 48 (L): HA 4.319 4.319 3.937 0.382 RESID 48 (L): C 179.243 179.243 176.478 2.765 RESID 48 (L): CA 57.316 57.316 56.216 1.100 RESID 48 (L): CB 41.838 41.838 41.884 -0.046 RESID 48 (L): H 8.003 8.003 8.120 -0.117 RESID 49 (V): N 120.573 120.573 117.378 3.195 RESID 49 (V): HA 3.821 3.821 3.915 -0.094 RESID 49 (V): C 177.520 177.520 177.577 -0.057 RESID 49 (V): CA 66.062 66.062 65.044 1.018 RESID 49 (V): CB 31.488 31.488 31.921 -0.433 RESID 49 (V): H 7.910 7.910 7.582 0.328 RESID 50 (L): N 119.718 119.718 115.775 3.943 RESID 50 (L): HA 4.027 4.027 4.177 -0.150 RESID 50 (L): C 178.169 178.169 178.115 0.054 RESID 50 (L): CA 58.052 58.052 57.339 0.713 RESID 50 (L): CB 41.741 41.741 40.247 1.494 RESID 50 (L): H 7.860 7.860 8.057 -0.197 RESID 51 (W): N 118.071 118.071 120.577 -2.506 RESID 51 (W): HA 4.542 4.542 4.713 -0.171 RESID 51 (W): C 177.296 177.296 177.601 -0.305 RESID 51 (W): CA 59.918 59.918 59.617 0.301 RESID 51 (W): CB 29.975 29.975 29.356 0.619 RESID 51 (W): H 8.109 8.109 7.947 0.162 RESID 52 (T): N 113.243 113.243 116.055 -2.812 RESID 52 (T): HA 3.773 3.773 3.894 -0.121 RESID 52 (T): C 176.402 176.402 176.083 0.319 RESID 52 (T): CA 66.690 66.690 66.111 0.579 RESID 52 (T): CB 68.921 68.921 68.792 0.129 RESID 52 (T): H 8.072 8.072 7.990 0.082 RESID 53 (V): N 120.307 120.307 121.704 -1.397 RESID 53 (V): HA 3.663 3.663 3.745 -0.082 RESID 53 (V): C 177.362 177.362 176.956 0.406 RESID 53 (V): CA 66.292 66.292 65.719 0.574 RESID 53 (V): CB 31.717 31.717 31.370 0.347 RESID 53 (V): H 8.006 8.006 7.436 0.570 RESID 54 (F): N 119.041 119.041 118.968 0.073 RESID 54 (F): HA 4.228 4.228 4.090 0.138 RESID 54 (F): C 177.476 177.476 176.271 1.205 RESID 54 (F): CA 60.892 60.892 60.477 0.415 RESID 54 (F): CB 38.596 38.596 38.631 -0.035 RESID 54 (F): H 8.143 8.143 7.632 0.511 RESID 55 (R): N 117.543 117.543 118.697 -1.154 RESID 55 (R): HA 3.863 3.863 3.103 0.760 RESID 55 (R): C 177.832 177.832 178.029 -0.197 RESID 55 (R): CA 57.706 57.706 57.933 -0.227 RESID 55 (R): CB 29.476 29.476 29.831 -0.355 RESID 55 (R): H 8.112 8.112 7.075 1.037 RESID 56 (K): N 118.390 118.390 118.532 -0.142 RESID 56 (K): HA 4.163 4.163 3.883 0.280 RESID 56 (K): C 177.400 177.400 179.166 -1.766 RESID 56 (K): CA 57.710 57.710 58.875 -1.165 RESID 56 (K): CB 32.779 32.779 32.239 0.541 RESID 56 (K): H 7.789 7.789 7.794 -0.005 RESID 57 (K): N 118.190 118.190 119.021 -0.831 RESID 57 (K): HA 4.259 4.259 4.441 -0.182 RESID 57 (K): C 176.791 176.791 177.340 -0.549 RESID 57 (K): CA 56.425 56.425 55.482 0.943 RESID 57 (K): CB 32.823 32.823 30.232 2.591 RESID 57 (K): H 7.821 7.821 7.971 -0.150 RESID 58 (G): N 107.289 107.289 108.622 -1.333 RESID 58 (G): C 173.607 173.607 175.214 -1.607 RESID 58 (G): CA 45.474 45.474 47.037 -1.563 RESID 58 (G): H 7.927 7.927 8.052 -0.125 RESID 59 (H): N 116.847 116.847 118.211 -1.364 RESID 59 (H): HA 4.693 4.693 4.351 0.342 RESID 59 (H): C 174.153 174.153 175.247 -1.094 RESID 59 (H): CA 55.158 55.158 57.214 -2.056 RESID 59 (H): CB 28.915 28.915 30.114 -1.199 RESID 59 (H): H 8.120 8.120 7.142 0.978 RESID 60 (H): N 118.028 118.028 118.653 -0.625 RESID 60 (H): HA 4.692 4.692 4.206 0.486 RESID 60 (H): C 173.987 173.987 173.520 0.467 RESID 60 (H): CA 55.508 55.508 56.641 -1.133 RESID 60 (H): CB 28.825 28.825 29.058 -0.233 RESID 60 (H): H 8.328 8.328 8.069 0.259 RESID 61 (H): N 118.101 118.101 123.332 -5.231 RESID 61 (H): HA 4.690 4.690 4.794 -0.104 RESID 61 (H): C 174.032 174.032 174.790 -0.758 RESID 61 (H): CA 55.718 55.718 55.306 0.412 RESID 61 (H): CB 28.895 28.895 32.308 -3.413 RESID 61 (H): H 8.351 8.351 8.106 0.245 RESID 62 (H): N 118.704 118.704 123.391 -4.687 RESID 62 (H): HA 4.701 4.701 4.472 0.229 RESID 62 (H): C 173.803 173.803 174.873 -1.070 RESID 62 (H): CA 55.604 55.604 56.730 -1.126 RESID 62 (H): CB 29.163 29.163 29.068 0.095 RESID 62 (H): H 8.381 8.381 8.710 -0.329 RESID 63 (H): N 118.853 118.853 123.861 -5.008 RESID 63 (H): HA 4.681 4.681 4.635 0.046 RESID 63 (H): C 173.576 173.576 175.009 -1.433 RESID 63 (H): CA 55.698 55.698 55.032 0.666 RESID 63 (H): CB 29.133 29.133 29.969 -0.836 RESID 63 (H): H 8.299 8.299 8.442 -0.143 N HA C CA CB H RESID 3 (E): 0.650 -0.145 0.387 -0.469 -1.047 0.004 RESID 4 (G): -1.903 ----- 0.463 1.011 ----- -0.067 RESID 5 (G): -2.133 ----- 0.672 0.871 ----- 0.108 RESID 6 (D): -3.280 0.057 -0.916 0.652 -2.007 0.305 RESID 7 (F): -1.160 0.052 0.043 -0.024 -0.623 0.172 RESID 8 (D): -2.357 -0.420 0.543 0.398 -1.756 -0.318 RESID 9 (N): -1.514 -0.349 1.053 1.340 0.224 -0.402 RESID 10 (Y): -1.868 0.046 -0.915 1.093 0.614 -0.090 RESID 11 (Y): -5.839 0.014 1.172 -0.002 -0.281 -0.457 RESID 12 (G): 1.066 ----- 0.577 1.250 ----- -0.269 RESID 13 (A): -4.049 -0.010 0.787 1.151 1.187 -0.514 RESID 14 (D): -5.101 0.331 0.141 -0.951 0.153 -0.123 RESID 15 (N): -3.353 0.048 -0.488 -0.134 -0.433 -0.375 RESID 16 (Q): -0.351 0.064 0.215 0.100 0.838 -0.011 RESID 17 (S): -0.504 0.079 0.980 1.585 1.621 0.104 RESID 18 (E): -4.040 -0.061 0.493 0.327 -1.027 0.201 RESID 19 (C): -4.110 -0.244 0.884 0.266 -2.705 -0.339 RESID 20 (E): 5.428 0.451 0.644 -1.279 -0.345 -0.261 RESID 21 (Y): 7.402 0.180 1.712 0.563 0.489 0.098 RESID 22 (T): -0.614 0.806 0.941 -1.144 0.332 0.521 RESID 23 (D): 0.971 0.002 -1.026 0.722 -1.273 0.162 RESID 24 (W): 0.526 0.060 -0.228 1.195 0.843 0.747 RESID 25 (K): 0.332 -0.438 0.471 1.034 1.748 -0.386 RESID 26 (S): -4.461 -0.052 0.404 0.173 -0.135 -0.413 RESID 27 (S): 1.753 0.159 0.231 0.276 2.068 -0.468 RESID 28 (G): 3.789 ----- 1.533 1.168 ----- 0.134 RESID 29 (A): 0.431 -0.246 0.543 1.294 0.579 0.220 RESID 30 (L): -2.484 0.170 -0.424 0.250 0.385 0.173 RESID 31 (I): 0.470 -0.455 -0.471 3.616 -0.750 -0.042 RESID 32 (P): ----- -0.064 1.268 0.547 0.397 ----- RESID 33 (A): -0.432 0.000 0.138 1.123 -0.273 -0.030 RESID 34 (I): -0.517 -0.268 0.449 1.357 -0.987 0.330 RESID 35 (Y): -2.331 -0.068 1.007 -0.703 -0.758 0.639 RESID 36 (M): 0.518 -0.129 0.134 -0.181 -1.316 0.388 RESID 37 (L): -0.822 -0.025 0.361 0.335 0.117 0.482 RESID 38 (V): 1.824 -0.370 1.636 2.860 -0.459 0.727 RESID 39 (F): 0.350 -0.195 1.249 0.625 -1.350 0.555 RESID 40 (L): 3.223 -0.098 1.806 0.866 1.307 0.194 RESID 41 (L): 2.493 -0.093 1.602 2.587 -0.332 0.661 RESID 42 (G): 1.767 ----- 1.863 1.246 ----- 0.348 RESID 43 (T): -1.539 -0.268 1.909 2.944 0.046 0.444 RESID 44 (T): -1.692 0.432 0.661 -1.733 2.512 -0.463 RESID 45 (G): -0.547 ----- 1.628 1.116 ----- -0.326 RESID 46 (N): 0.027 0.471 1.539 0.172 2.559 -0.126 RESID 47 (G): 3.138 ----- 0.305 2.563 ----- 0.673 RESID 48 (L): -0.088 0.382 2.765 1.100 -0.046 -0.117 RESID 49 (V): 3.195 -0.094 -0.057 1.018 -0.433 0.328 RESID 50 (L): 3.943 -0.150 0.054 0.713 1.494 -0.197 RESID 51 (W): -2.506 -0.171 -0.305 0.301 0.619 0.162 RESID 52 (T): -2.812 -0.121 0.319 0.579 0.129 0.082 RESID 53 (V): -1.397 -0.082 0.406 0.574 0.347 0.570 RESID 54 (F): 0.073 0.138 1.205 0.415 -0.035 0.511 RESID 55 (R): -1.154 0.760 -0.197 -0.227 -0.355 1.037 RESID 56 (K): -0.142 0.280 -1.766 -1.165 0.541 -0.005 RESID 57 (K): -0.831 -0.182 -0.549 0.943 2.591 -0.150 RESID 58 (G): -1.333 ----- -1.607 -1.563 ----- -0.125 RESID 59 (H): -1.364 0.342 -1.094 -2.056 -1.199 0.978 RESID 60 (H): -0.625 0.486 0.467 -1.133 -0.233 0.259 RESID 61 (H): -5.231 -0.104 -0.758 0.412 -3.413 0.245 RESID 62 (H): -4.687 0.229 -1.070 -1.126 0.095 -0.329 RESID 63 (H): -5.008 0.046 -1.433 0.666 -0.836 -0.143 DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 61 Average Difference: 0.635 +/- 2.683 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 64 Average Difference: -0.041 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 62 Average Difference: -0.399 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 62 Average Difference: -0.497 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 54 Average Difference: 0.001 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 61 Average Difference: -0.100 +/- 0.380 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.979 0.783 RESID 2 (E): HA 4.438 4.438 4.461 -0.023 RESID 2 (E): C 175.581 175.581 175.532 0.049 RESID 2 (E): CA 56.360 56.360 56.335 0.025 RESID 2 (E): CB 29.582 29.582 29.227 0.355 RESID 2 (E): H 8.628 8.628 8.511 0.117 RESID 3 (E): N 121.071 121.071 121.713 -0.642 RESID 3 (E): HA 4.381 4.381 4.555 -0.174 RESID 3 (E): C 176.457 176.457 176.079 0.378 RESID 3 (E): CA 56.348 56.348 56.922 -0.574 RESID 3 (E): CB 29.199 29.199 29.645 -0.446 RESID 3 (E): H 8.393 8.393 8.337 0.056 RESID 4 (G): N 109.717 109.717 109.542 0.175 RESID 4 (G): C 174.677 174.677 174.330 0.347 RESID 4 (G): CA 45.641 45.641 45.218 0.423 RESID 4 (G): H 8.377 8.377 8.562 -0.185 RESID 5 (G): N 108.373 108.373 110.437 -2.064 RESID 5 (G): C 174.047 174.047 173.271 0.776 RESID 5 (G): CA 45.572 45.572 44.963 0.609 RESID 5 (G): H 8.115 8.115 8.215 -0.100 RESID 6 (D): N 118.996 118.996 119.143 -0.147 RESID 6 (D): HA 4.649 4.649 4.830 -0.181 RESID 6 (D): C 175.903 175.903 175.657 0.246 RESID 6 (D): CA 54.045 54.045 53.770 0.275 RESID 6 (D): CB 39.344 39.344 42.547 -3.203 RESID 6 (D): H 8.166 8.166 8.233 -0.067 RESID 7 (F): N 119.750 119.750 122.342 -2.592 RESID 7 (F): HA 4.550 4.550 4.389 0.161 RESID 7 (F): C 175.919 175.919 176.807 -0.888 RESID 7 (F): CA 58.932 58.932 59.593 -0.661 RESID 7 (F): CB 39.180 39.180 39.636 -0.456 RESID 7 (F): H 8.151 8.151 8.489 -0.338 RESID 8 (D): N 118.526 118.526 121.587 -3.061 RESID 8 (D): HA 4.498 4.498 4.788 -0.290 RESID 8 (D): C 175.787 175.787 175.001 0.786 RESID 8 (D): CA 54.635 54.635 54.121 0.514 RESID 8 (D): CB 39.203 39.203 40.832 -1.629 RESID 8 (D): H 8.161 8.161 8.555 -0.394 RESID 9 (N): N 117.291 117.291 118.588 -1.297 RESID 9 (N): HA 4.571 4.571 4.807 -0.236 RESID 9 (N): C 175.142 175.142 174.176 0.966 RESID 9 (N): CA 53.934 53.934 53.388 0.546 RESID 9 (N): CB 38.792 38.792 38.510 0.282 RESID 9 (N): H 8.013 8.013 8.209 -0.196 RESID 10 (Y): N 119.112 119.112 120.511 -1.399 RESID 10 (Y): HA 4.446 4.446 4.024 0.422 RESID 10 (Y): C 175.513 175.513 176.396 -0.883 RESID 10 (Y): CA 58.974 58.974 58.491 0.483 RESID 10 (Y): CB 38.883 38.883 38.630 0.253 RESID 10 (Y): H 7.848 7.848 8.083 -0.235 RESID 11 (Y): N 119.438 119.438 118.854 0.584 RESID 11 (Y): HA 4.507 4.507 4.423 0.084 RESID 11 (Y): C 175.939 175.939 176.258 -0.319 RESID 11 (Y): CA 58.297 58.297 57.595 0.702 RESID 11 (Y): CB 38.967 38.967 38.691 0.276 RESID 11 (Y): H 7.849 7.849 7.520 0.329 RESID 12 (G): N 109.685 109.685 109.293 0.392 RESID 12 (G): C 174.099 174.099 173.535 0.564 RESID 12 (G): CA 45.545 45.545 44.281 1.264 RESID 12 (G): H 7.792 7.792 8.397 -0.605 RESID 13 (A): N 123.072 123.072 122.523 0.549 RESID 13 (A): HA 4.275 4.275 4.136 0.139 RESID 13 (A): C 177.669 177.669 176.724 0.945 RESID 13 (A): CA 52.970 52.970 52.862 0.108 RESID 13 (A): CB 19.290 19.290 17.973 1.317 RESID 13 (A): H 7.880 7.880 8.077 -0.197 RESID 14 (D): N 117.540 117.540 119.571 -2.031 RESID 14 (D): HA 4.649 4.649 4.752 -0.103 RESID 14 (D): C 175.649 175.649 174.831 0.818 RESID 14 (D): CA 53.964 53.964 54.060 -0.096 RESID 14 (D): CB 39.683 39.683 41.677 -1.994 RESID 14 (D): H 8.281 8.281 8.510 -0.229 RESID 15 (N): N 118.400 118.400 118.349 0.051 RESID 15 (N): HA 4.686 4.686 4.949 -0.263 RESID 15 (N): C 175.351 175.351 175.433 -0.082 RESID 15 (N): CA 53.608 53.608 53.160 0.448 RESID 15 (N): CB 38.942 38.942 39.200 -0.258 RESID 15 (N): H 8.137 8.137 8.125 0.012 RESID 16 (Q): N 120.072 120.072 117.988 2.084 RESID 16 (Q): HA 4.360 4.360 4.341 0.019 RESID 16 (Q): C 176.206 176.206 175.231 0.975 RESID 16 (Q): CA 56.402 56.402 56.849 -0.447 RESID 16 (Q): CB 29.169 29.169 28.277 0.892 RESID 16 (Q): H 8.284 8.284 8.360 -0.076 RESID 17 (S): N 116.112 116.112 114.834 1.278 RESID 17 (S): HA 4.440 4.440 4.583 -0.143 RESID 17 (S): C 174.568 174.568 173.339 1.229 RESID 17 (S): CA 58.911 58.911 56.860 2.051 RESID 17 (S): CB 63.897 63.897 64.757 -0.860 RESID 17 (S): H 8.211 8.211 7.700 0.511 RESID 18 (E): N 121.378 121.378 122.018 -0.640 RESID 18 (E): HA 4.379 4.379 4.280 0.099 RESID 18 (E): C 175.934 175.934 175.421 0.513 RESID 18 (E): CA 56.406 56.406 56.925 -0.519 RESID 18 (E): CB 29.133 29.133 28.393 0.740 RESID 18 (E): H 8.262 8.262 8.603 -0.341 RESID 19 (C): N 119.418 119.418 120.733 -1.315 RESID 19 (C): HA 4.444 4.444 4.664 -0.220 RESID 19 (C): C 174.568 174.568 174.045 0.523 RESID 19 (C): CA 58.839 58.839 57.257 1.582 RESID 19 (C): CB 27.973 27.973 30.278 -2.305 RESID 19 (C): H 8.182 8.182 8.406 -0.224 RESID 20 (E): N 122.737 122.737 117.960 4.777 RESID 20 (E): HA 4.307 4.307 3.883 0.424 RESID 20 (E): C 176.083 176.083 176.000 0.083 RESID 20 (E): CA 56.540 56.540 58.248 -1.708 RESID 20 (E): CB 28.866 28.866 29.490 -0.624 RESID 20 (E): H 8.303 8.303 8.917 -0.614 RESID 21 (Y): N 119.549 119.549 114.186 5.363 RESID 21 (Y): HA 4.474 4.474 4.291 0.183 RESID 21 (Y): C 175.826 175.826 173.790 2.036 RESID 21 (Y): CA 58.671 58.671 57.822 0.849 RESID 21 (Y): CB 38.589 38.589 36.989 1.600 RESID 21 (Y): H 7.888 7.888 8.444 -0.556 RESID 22 (T): N 112.218 112.218 112.721 -0.503 RESID 22 (T): HA 4.163 4.163 2.780 1.383 RESID 22 (T): C 174.737 174.737 173.399 1.338 RESID 22 (T): CA 62.778 62.778 62.891 -0.113 RESID 22 (T): CB 69.531 69.531 69.125 0.406 RESID 22 (T): H 7.683 7.683 7.227 0.456 RESID 23 (D): N 121.090 121.090 119.964 1.126 RESID 23 (D): HA 4.711 4.711 4.487 0.224 RESID 23 (D): C 176.279 176.279 177.665 -1.386 RESID 23 (D): CA 54.110 54.110 53.616 0.494 RESID 23 (D): CB 39.338 39.338 40.090 -0.752 RESID 23 (D): H 8.059 8.059 7.349 0.710 RESID 24 (W): N 121.546 121.546 121.698 -0.152 RESID 24 (W): HA 4.486 4.486 4.316 0.170 RESID 24 (W): C 177.051 177.051 177.576 -0.525 RESID 24 (W): CA 58.828 58.828 58.861 -0.033 RESID 24 (W): CB 29.068 29.068 27.815 1.253 RESID 24 (W): H 7.888 7.888 7.047 0.841 RESID 25 (K): N 120.106 120.106 120.689 -0.583 RESID 25 (K): HA 3.990 3.990 4.437 -0.447 RESID 25 (K): C 176.764 176.764 175.927 0.837 RESID 25 (K): CA 57.722 57.722 57.059 0.663 RESID 25 (K): CB 32.301 32.301 30.183 2.118 RESID 25 (K): H 7.620 7.620 8.285 -0.665 RESID 26 (S): N 114.114 114.114 116.039 -1.925 RESID 26 (S): HA 4.471 4.471 4.540 -0.069 RESID 26 (S): C 175.124 175.124 175.220 -0.096 RESID 26 (S): CA 58.757 58.757 60.084 -1.327 RESID 26 (S): CB 63.812 63.812 64.227 -0.415 RESID 26 (S): H 7.796 7.796 8.244 -0.448 RESID 27 (S): N 116.655 116.655 113.402 3.253 RESID 27 (S): HA 4.386 4.386 4.486 -0.100 RESID 27 (S): C 175.505 175.505 175.355 0.150 RESID 27 (S): CA 59.611 59.611 59.191 0.421 RESID 27 (S): CB 64.117 64.117 64.147 -0.031 RESID 27 (S): H 8.046 8.046 8.222 -0.176 RESID 28 (G): N 111.049 111.049 111.359 -0.310 RESID 28 (G): C 174.495 174.495 174.883 -0.388 RESID 28 (G): CA 46.121 46.121 46.634 -0.513 RESID 28 (G): H 8.304 8.304 8.617 -0.313 RESID 29 (A): N 121.693 121.693 121.329 0.364 RESID 29 (A): HA 4.349 4.349 4.227 0.122 RESID 29 (A): C 177.695 177.695 176.975 0.720 RESID 29 (A): CA 53.111 53.111 52.238 0.873 RESID 29 (A): CB 19.964 19.964 18.452 1.512 RESID 29 (A): H 7.941 7.941 8.274 -0.333 RESID 30 (L): N 117.996 117.996 119.948 -1.952 RESID 30 (L): HA 4.182 4.182 4.485 -0.303 RESID 30 (L): C 177.484 177.484 175.969 1.515 RESID 30 (L): CA 57.970 57.970 54.935 3.035 RESID 30 (L): CB 42.422 42.422 41.944 0.478 RESID 30 (L): H 7.968 7.968 7.541 0.427 RESID 31 (I): N 117.106 117.106 118.600 -1.494 RESID 31 (I): HA 3.939 3.939 4.311 -0.372 RESID 31 (I): C 174.998 174.998 174.497 0.501 RESID 31 (I): CA 65.922 65.922 63.062 2.860 RESID 31 (I): CB 35.108 35.108 36.281 -1.173 RESID 31 (I): H 8.027 8.027 7.513 0.514 RESID 32 (P): HA 4.284 4.284 4.471 -0.187 RESID 32 (P): C 178.663 178.663 178.017 0.646 RESID 32 (P): CA 65.993 65.993 66.083 -0.090 RESID 32 (P): CB 31.056 31.056 31.350 -0.294 RESID 33 (A): N 119.031 119.031 117.420 1.611 RESID 33 (A): HA 4.166 4.166 4.198 -0.032 RESID 33 (A): C 178.942 178.942 178.562 0.380 RESID 33 (A): CA 55.540 55.540 54.238 1.302 RESID 33 (A): CB 18.485 18.485 18.382 0.103 RESID 33 (A): H 7.580 7.580 8.560 -0.980 RESID 34 (I): N 117.923 117.923 116.533 1.390 RESID 34 (I): HA 3.699 3.699 4.142 -0.443 RESID 34 (I): C 177.833 177.833 176.920 0.913 RESID 34 (I): CA 65.112 65.112 62.005 3.107 RESID 34 (I): CB 37.351 37.351 38.443 -1.092 RESID 34 (I): H 8.234 8.234 7.403 0.831 RESID 35 (Y): N 118.746 118.746 120.447 -1.701 RESID 35 (Y): HA 4.115 4.115 4.208 -0.093 RESID 35 (Y): C 178.044 178.044 177.665 0.379 RESID 35 (Y): CA 61.758 61.758 62.496 -0.738 RESID 35 (Y): CB 38.015 38.015 38.854 -0.839 RESID 35 (Y): H 8.355 8.355 7.383 0.972 RESID 36 (M): N 117.813 117.813 117.846 -0.033 RESID 36 (M): HA 4.281 4.281 4.341 -0.060 RESID 36 (M): C 178.139 178.139 178.306 -0.167 RESID 36 (M): CA 58.482 58.482 59.465 -0.983 RESID 36 (M): CB 31.716 31.716 32.700 -0.984 RESID 36 (M): H 8.107 8.107 8.463 -0.356 RESID 37 (L): N 120.311 120.311 118.610 1.701 RESID 37 (L): HA 4.075 4.075 4.147 -0.072 RESID 37 (L): C 178.399 178.399 177.963 0.436 RESID 37 (L): CA 58.470 58.470 57.772 0.698 RESID 37 (L): CB 41.953 41.953 41.077 0.876 RESID 37 (L): H 8.229 8.229 8.044 0.185 RESID 38 (V): N 118.080 118.080 116.922 1.158 RESID 38 (V): HA 3.525 3.525 3.951 -0.426 RESID 38 (V): C 178.139 178.139 177.294 0.845 RESID 38 (V): CA 67.152 67.152 63.903 3.249 RESID 38 (V): CB 31.450 31.450 32.399 -0.949 RESID 38 (V): H 8.363 8.363 7.320 1.043 RESID 39 (F): N 120.151 120.151 121.809 -1.658 RESID 39 (F): HA 4.223 4.223 4.340 -0.117 RESID 39 (F): C 178.544 178.544 177.184 1.360 RESID 39 (F): CA 61.326 61.326 61.811 -0.485 RESID 39 (F): CB 38.916 38.916 39.784 -0.868 RESID 39 (F): H 8.306 8.306 7.350 0.956 RESID 40 (L): N 121.004 121.004 120.153 0.851 RESID 40 (L): HA 4.023 4.023 4.250 -0.227 RESID 40 (L): C 179.704 179.704 179.284 0.420 RESID 40 (L): CA 57.938 57.938 58.243 -0.305 RESID 40 (L): CB 42.292 42.292 41.123 1.169 RESID 40 (L): H 8.567 8.567 8.126 0.441 RESID 41 (L): N 119.593 119.593 120.017 -0.424 RESID 41 (L): HA 4.061 4.061 4.076 -0.015 RESID 41 (L): C 178.966 178.966 178.351 0.615 RESID 41 (L): CA 57.696 57.696 56.642 1.054 RESID 41 (L): CB 41.792 41.792 41.908 -0.116 RESID 41 (L): H 8.503 8.503 8.207 0.296 RESID 42 (G): N 105.838 105.838 103.621 2.217 RESID 42 (G): C 175.587 175.587 173.649 1.938 RESID 42 (G): CA 46.570 46.570 44.937 1.633 RESID 42 (G): H 8.355 8.355 7.933 0.422 RESID 43 (T): N 112.333 112.333 114.252 -1.919 RESID 43 (T): HA 4.290 4.290 4.650 -0.360 RESID 43 (T): C 175.765 175.765 173.423 2.342 RESID 43 (T): CA 63.680 63.680 60.857 2.823 RESID 43 (T): CB 69.626 69.626 70.948 -1.322 RESID 43 (T): H 7.895 7.895 7.525 0.370 RESID 44 (T): N 112.041 112.041 112.628 -0.587 RESID 44 (T): HA 4.388 4.388 4.103 0.285 RESID 44 (T): C 175.555 175.555 174.306 1.249 RESID 44 (T): CA 62.732 62.732 63.542 -0.810 RESID 44 (T): CB 70.240 70.240 68.204 2.036 RESID 44 (T): H 7.684 7.684 8.368 -0.684 RESID 45 (G): N 109.756 109.756 107.178 2.578 RESID 45 (G): C 174.948 174.948 173.069 1.879 RESID 45 (G): CA 46.352 46.352 44.885 1.467 RESID 45 (G): H 8.058 8.058 8.339 -0.281 RESID 46 (N): N 117.561 117.561 118.615 -1.054 RESID 46 (N): HA 4.845 4.845 4.985 -0.140 RESID 46 (N): C 175.853 175.853 174.513 1.340 RESID 46 (N): CA 54.092 54.092 52.859 1.232 RESID 46 (N): CB 39.513 39.513 39.245 0.268 RESID 46 (N): H 8.202 8.202 8.054 0.148 RESID 47 (G): N 108.715 108.715 109.140 -0.425 RESID 47 (G): C 174.431 174.431 173.830 0.601 RESID 47 (G): CA 47.161 47.161 45.896 1.265 RESID 47 (G): H 8.600 8.600 8.469 0.131 RESID 48 (L): N 120.089 120.089 120.408 -0.319 RESID 48 (L): HA 4.319 4.319 4.779 -0.460 RESID 48 (L): C 179.243 179.243 177.180 2.063 RESID 48 (L): CA 57.316 57.316 55.117 2.199 RESID 48 (L): CB 41.838 41.838 43.047 -1.209 RESID 48 (L): H 8.003 8.003 7.820 0.183 RESID 49 (V): N 120.573 120.573 119.433 1.140 RESID 49 (V): HA 3.821 3.821 4.070 -0.249 RESID 49 (V): C 177.520 177.520 177.277 0.243 RESID 49 (V): CA 66.062 66.062 64.600 1.462 RESID 49 (V): CB 31.488 31.488 30.898 0.591 RESID 49 (V): H 7.910 7.910 8.091 -0.181 RESID 50 (L): N 119.718 119.718 115.515 4.203 RESID 50 (L): HA 4.027 4.027 4.658 -0.631 RESID 50 (L): C 178.169 178.169 177.673 0.496 RESID 50 (L): CA 58.052 58.052 55.625 2.427 RESID 50 (L): CB 41.741 41.741 40.038 1.703 RESID 50 (L): H 7.860 7.860 8.047 -0.187 RESID 51 (W): N 118.071 118.071 121.902 -3.831 RESID 51 (W): HA 4.542 4.542 4.897 -0.355 RESID 51 (W): C 177.296 177.296 176.612 0.684 RESID 51 (W): CA 59.918 59.918 59.295 0.623 RESID 51 (W): CB 29.975 29.975 29.787 0.188 RESID 51 (W): H 8.109 8.109 7.373 0.736 RESID 52 (T): N 113.243 113.243 116.295 -3.052 RESID 52 (T): HA 3.773 3.773 3.689 0.084 RESID 52 (T): C 176.402 176.402 175.758 0.644 RESID 52 (T): CA 66.690 66.690 66.023 0.667 RESID 52 (T): CB 68.921 68.921 68.667 0.254 RESID 52 (T): H 8.072 8.072 7.849 0.223 RESID 53 (V): N 120.307 120.307 121.295 -0.988 RESID 53 (V): HA 3.663 3.663 3.677 -0.014 RESID 53 (V): C 177.362 177.362 176.886 0.476 RESID 53 (V): CA 66.292 66.292 66.023 0.269 RESID 53 (V): CB 31.717 31.717 31.420 0.297 RESID 53 (V): H 8.006 8.006 7.731 0.275 RESID 54 (F): N 119.041 119.041 117.439 1.602 RESID 54 (F): HA 4.228 4.228 4.205 0.023 RESID 54 (F): C 177.476 177.476 175.870 1.606 RESID 54 (F): CA 60.892 60.892 59.812 1.080 RESID 54 (F): CB 38.596 38.596 39.145 -0.549 RESID 54 (F): H 8.143 8.143 7.595 0.548 RESID 55 (R): N 117.543 117.543 119.238 -1.695 RESID 55 (R): HA 3.863 3.863 3.199 0.664 RESID 55 (R): C 177.832 177.832 177.311 0.521 RESID 55 (R): CA 57.706 57.706 57.617 0.090 RESID 55 (R): CB 29.476 29.476 29.541 -0.065 RESID 55 (R): H 8.112 8.112 6.767 1.345 RESID 56 (K): N 118.390 118.390 117.881 0.509 RESID 56 (K): HA 4.163 4.163 3.909 0.254 RESID 56 (K): C 177.400 177.400 178.798 -1.398 RESID 56 (K): CA 57.710 57.710 58.577 -0.867 RESID 56 (K): CB 32.779 32.779 32.331 0.448 RESID 56 (K): H 7.789 7.789 8.051 -0.262 RESID 57 (K): N 118.190 118.190 119.730 -1.540 RESID 57 (K): HA 4.259 4.259 3.932 0.327 RESID 57 (K): C 176.791 176.791 177.121 -0.330 RESID 57 (K): CA 56.425 56.425 54.906 1.519 RESID 57 (K): CB 32.823 32.823 29.989 2.834 RESID 57 (K): H 7.821 7.821 7.561 0.260 RESID 58 (G): N 107.289 107.289 109.605 -2.316 RESID 58 (G): C 173.607 173.607 174.281 -0.674 RESID 58 (G): CA 45.474 45.474 45.457 0.017 RESID 58 (G): H 7.927 7.927 8.481 -0.554 RESID 59 (H): N 116.847 116.847 119.853 -3.006 RESID 59 (H): HA 4.693 4.693 4.517 0.176 RESID 59 (H): C 174.153 174.153 175.450 -1.297 RESID 59 (H): CA 55.158 55.158 56.625 -1.467 RESID 59 (H): CB 28.915 28.915 30.854 -1.939 RESID 59 (H): H 8.120 8.120 7.598 0.522 RESID 60 (H): N 118.028 118.028 117.276 0.752 RESID 60 (H): HA 4.692 4.692 4.272 0.420 RESID 60 (H): C 173.987 173.987 175.048 -1.061 RESID 60 (H): CA 55.508 55.508 57.235 -1.727 RESID 60 (H): CB 28.825 28.825 27.022 1.803 RESID 60 (H): H 8.328 8.328 8.091 0.237 RESID 61 (H): N 118.101 118.101 116.814 1.287 RESID 61 (H): HA 4.690 4.690 4.057 0.633 RESID 61 (H): C 174.032 174.032 175.666 -1.634 RESID 61 (H): CA 55.718 55.718 56.908 -1.190 RESID 61 (H): CB 28.895 28.895 29.343 -0.449 RESID 61 (H): H 8.351 8.351 8.244 0.107 RESID 62 (H): N 118.704 118.704 116.902 1.802 RESID 62 (H): HA 4.701 4.701 4.190 0.511 RESID 62 (H): C 173.803 173.803 174.708 -0.905 RESID 62 (H): CA 55.604 55.604 57.017 -1.413 RESID 62 (H): CB 29.163 29.163 30.035 -0.872 RESID 62 (H): H 8.381 8.381 8.003 0.378 RESID 63 (H): N 118.853 118.853 118.870 -0.017 RESID 63 (H): HA 4.681 4.681 4.485 0.196 RESID 63 (H): C 173.576 173.576 176.038 -2.462 RESID 63 (H): CA 55.698 55.698 57.047 -1.349 RESID 63 (H): CB 29.133 29.133 30.222 -1.089 RESID 63 (H): H 8.299 8.299 8.532 -0.233 N HA C CA CB H RESID 3 (E): -0.642 -0.174 0.378 -0.574 -0.446 0.056 RESID 4 (G): 0.175 ----- 0.347 0.423 ----- -0.185 RESID 5 (G): -2.064 ----- 0.776 0.609 ----- -0.100 RESID 6 (D): -0.147 -0.181 0.246 0.275 -3.203 -0.067 RESID 7 (F): -2.592 0.161 -0.888 -0.661 -0.456 -0.338 RESID 8 (D): -3.061 -0.290 0.786 0.514 -1.629 -0.394 RESID 9 (N): -1.297 -0.236 0.966 0.546 0.282 -0.196 RESID 10 (Y): -1.399 0.422 -0.883 0.483 0.253 -0.235 RESID 11 (Y): 0.584 0.084 -0.319 0.702 0.276 0.329 RESID 12 (G): 0.392 ----- 0.564 1.264 ----- -0.605 RESID 13 (A): 0.549 0.139 0.945 0.108 1.317 -0.197 RESID 14 (D): -2.031 -0.103 0.818 -0.096 -1.994 -0.229 RESID 15 (N): 0.051 -0.263 -0.082 0.448 -0.258 0.012 RESID 16 (Q): 2.084 0.019 0.975 -0.447 0.892 -0.076 RESID 17 (S): 1.278 -0.143 1.229 2.051 -0.860 0.511 RESID 18 (E): -0.640 0.099 0.513 -0.519 0.740 -0.341 RESID 19 (C): -1.315 -0.220 0.523 1.582 -2.305 -0.224 RESID 20 (E): 4.777 0.424 0.083 -1.708 -0.624 -0.614 RESID 21 (Y): 5.363 0.183 2.036 0.849 1.600 -0.556 RESID 22 (T): -0.503 1.383 1.338 -0.113 0.406 0.456 RESID 23 (D): 1.126 0.224 -1.386 0.494 -0.752 0.710 RESID 24 (W): -0.152 0.170 -0.525 -0.033 1.253 0.841 RESID 25 (K): -0.583 -0.447 0.837 0.663 2.118 -0.665 RESID 26 (S): -1.925 -0.069 -0.096 -1.327 -0.415 -0.448 RESID 27 (S): 3.253 -0.100 0.150 0.421 -0.031 -0.176 RESID 28 (G): -0.310 ----- -0.388 -0.513 ----- -0.313 RESID 29 (A): 0.364 0.122 0.720 0.873 1.512 -0.333 RESID 30 (L): -1.952 -0.303 1.515 3.035 0.478 0.427 RESID 31 (I): -1.494 -0.372 0.501 2.860 -1.173 0.514 RESID 32 (P): ----- -0.187 0.646 -0.090 -0.294 ----- RESID 33 (A): 1.611 -0.032 0.380 1.302 0.103 -0.980 RESID 34 (I): 1.390 -0.443 0.913 3.107 -1.092 0.831 RESID 35 (Y): -1.701 -0.093 0.379 -0.738 -0.839 0.972 RESID 36 (M): -0.033 -0.060 -0.167 -0.983 -0.984 -0.356 RESID 37 (L): 1.701 -0.072 0.436 0.698 0.876 0.185 RESID 38 (V): 1.158 -0.426 0.845 3.249 -0.949 1.043 RESID 39 (F): -1.658 -0.117 1.360 -0.485 -0.868 0.956 RESID 40 (L): 0.851 -0.227 0.420 -0.305 1.169 0.441 RESID 41 (L): -0.424 -0.015 0.615 1.054 -0.116 0.296 RESID 42 (G): 2.217 ----- 1.938 1.633 ----- 0.422 RESID 43 (T): -1.919 -0.360 2.342 2.823 -1.322 0.370 RESID 44 (T): -0.587 0.285 1.249 -0.810 2.036 -0.684 RESID 45 (G): 2.578 ----- 1.879 1.467 ----- -0.281 RESID 46 (N): -1.054 -0.140 1.340 1.232 0.268 0.148 RESID 47 (G): -0.425 ----- 0.601 1.265 ----- 0.131 RESID 48 (L): -0.319 -0.460 2.063 2.199 -1.209 0.183 RESID 49 (V): 1.140 -0.249 0.243 1.462 0.591 -0.181 RESID 50 (L): 4.203 -0.631 0.496 2.427 1.703 -0.187 RESID 51 (W): -3.831 -0.355 0.684 0.623 0.188 0.736 RESID 52 (T): -3.052 0.084 0.644 0.667 0.254 0.223 RESID 53 (V): -0.988 -0.014 0.476 0.269 0.297 0.275 RESID 54 (F): 1.602 0.023 1.606 1.080 -0.549 0.548 RESID 55 (R): -1.695 0.664 0.521 0.090 -0.065 1.345 RESID 56 (K): 0.509 0.254 -1.398 -0.867 0.448 -0.262 RESID 57 (K): -1.540 0.327 -0.330 1.519 2.834 0.260 RESID 58 (G): -2.316 ----- -0.674 0.017 ----- -0.554 RESID 59 (H): -3.006 0.176 -1.297 -1.467 -1.939 0.522 RESID 60 (H): 0.752 0.420 -1.061 -1.727 1.803 0.237 RESID 61 (H): 1.287 0.633 -1.634 -1.190 -0.449 0.107 RESID 62 (H): 1.802 0.511 -0.905 -1.413 -0.872 0.378 RESID 63 (H): -0.017 0.196 -2.462 -1.349 -1.089 -0.233 DATA CS_STAT_INFO N RMS: 1.883 ppm Count: 61 Average Difference: 0.051 +/- 1.898 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 64 Average Difference: -0.014 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 62 Average Difference: -0.385 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 62 Average Difference: -0.468 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 54 Average Difference: 0.051 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 61 Average Difference: -0.075 +/- 0.489 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 120.511 2.251 RESID 2 (E): HA 4.438 4.438 4.033 0.405 RESID 2 (E): C 175.581 175.581 176.347 -0.766 RESID 2 (E): CA 56.360 56.360 56.626 -0.266 RESID 2 (E): CB 29.582 29.582 28.844 0.738 RESID 2 (E): H 8.628 8.628 8.710 -0.082 RESID 3 (E): N 121.071 121.071 119.988 1.083 RESID 3 (E): HA 4.381 4.381 4.230 0.151 RESID 3 (E): C 176.457 176.457 176.472 -0.015 RESID 3 (E): CA 56.348 56.348 56.639 -0.291 RESID 3 (E): CB 29.199 29.199 28.005 1.194 RESID 3 (E): H 8.393 8.393 8.589 -0.196 RESID 4 (G): N 109.717 109.717 107.858 1.859 RESID 4 (G): C 174.677 174.677 174.370 0.307 RESID 4 (G): CA 45.641 45.641 44.800 0.841 RESID 4 (G): H 8.377 8.377 8.026 0.351 RESID 5 (G): N 108.373 108.373 108.951 -0.578 RESID 5 (G): C 174.047 174.047 173.157 0.890 RESID 5 (G): CA 45.572 45.572 44.935 0.637 RESID 5 (G): H 8.115 8.115 8.043 0.072 RESID 6 (D): N 118.996 118.996 121.516 -2.520 RESID 6 (D): HA 4.649 4.649 4.767 -0.118 RESID 6 (D): C 175.903 175.903 175.425 0.478 RESID 6 (D): CA 54.045 54.045 53.820 0.225 RESID 6 (D): CB 39.344 39.344 41.234 -1.890 RESID 6 (D): H 8.166 8.166 8.447 -0.281 RESID 7 (F): N 119.750 119.750 123.174 -3.424 RESID 7 (F): HA 4.550 4.550 4.640 -0.090 RESID 7 (F): C 175.919 175.919 175.952 -0.033 RESID 7 (F): CA 58.932 58.932 58.225 0.707 RESID 7 (F): CB 39.180 39.180 39.836 -0.656 RESID 7 (F): H 8.151 8.151 8.523 -0.372 RESID 8 (D): N 118.526 118.526 124.821 -6.295 RESID 8 (D): HA 4.498 4.498 4.746 -0.248 RESID 8 (D): C 175.787 175.787 175.287 0.500 RESID 8 (D): CA 54.635 54.635 55.144 -0.509 RESID 8 (D): CB 39.203 39.203 41.204 -2.001 RESID 8 (D): H 8.161 8.161 8.473 -0.312 RESID 9 (N): N 117.291 117.291 119.021 -1.730 RESID 9 (N): HA 4.571 4.571 4.895 -0.324 RESID 9 (N): C 175.142 175.142 174.642 0.500 RESID 9 (N): CA 53.934 53.934 53.291 0.643 RESID 9 (N): CB 38.792 38.792 38.797 -0.005 RESID 9 (N): H 8.013 8.013 8.416 -0.403 RESID 10 (Y): N 119.112 119.112 120.754 -1.642 RESID 10 (Y): HA 4.446 4.446 4.261 0.185 RESID 10 (Y): C 175.513 175.513 176.955 -1.442 RESID 10 (Y): CA 58.974 58.974 60.452 -1.478 RESID 10 (Y): CB 38.883 38.883 38.493 0.390 RESID 10 (Y): H 7.848 7.848 8.628 -0.780 RESID 11 (Y): N 119.438 119.438 119.660 -0.222 RESID 11 (Y): HA 4.507 4.507 4.459 0.048 RESID 11 (Y): C 175.939 175.939 175.910 0.029 RESID 11 (Y): CA 58.297 58.297 59.341 -1.044 RESID 11 (Y): CB 38.967 38.967 38.815 0.152 RESID 11 (Y): H 7.849 7.849 7.812 0.037 RESID 12 (G): N 109.685 109.685 106.752 2.933 RESID 12 (G): C 174.099 174.099 173.484 0.615 RESID 12 (G): CA 45.545 45.545 44.760 0.785 RESID 12 (G): H 7.792 7.792 8.564 -0.772 RESID 13 (A): N 123.072 123.072 124.200 -1.128 RESID 13 (A): HA 4.275 4.275 4.905 -0.630 RESID 13 (A): C 177.669 177.669 177.327 0.342 RESID 13 (A): CA 52.970 52.970 52.205 0.765 RESID 13 (A): CB 19.290 19.290 19.815 -0.525 RESID 13 (A): H 7.880 7.880 8.291 -0.411 RESID 14 (D): N 117.540 117.540 118.099 -0.559 RESID 14 (D): HA 4.649 4.649 4.858 -0.209 RESID 14 (D): C 175.649 175.649 174.773 0.876 RESID 14 (D): CA 53.964 53.964 53.678 0.286 RESID 14 (D): CB 39.683 39.683 41.519 -1.836 RESID 14 (D): H 8.281 8.281 8.348 -0.067 RESID 15 (N): N 118.400 118.400 118.273 0.127 RESID 15 (N): HA 4.686 4.686 4.693 -0.007 RESID 15 (N): C 175.351 175.351 175.284 0.067 RESID 15 (N): CA 53.608 53.608 53.128 0.480 RESID 15 (N): CB 38.942 38.942 39.254 -0.312 RESID 15 (N): H 8.137 8.137 8.332 -0.195 RESID 16 (Q): N 120.072 120.072 119.775 0.297 RESID 16 (Q): HA 4.360 4.360 4.387 -0.027 RESID 16 (Q): C 176.206 176.206 175.436 0.770 RESID 16 (Q): CA 56.402 56.402 55.746 0.656 RESID 16 (Q): CB 29.169 29.169 26.603 2.566 RESID 16 (Q): H 8.284 8.284 8.364 -0.080 RESID 17 (S): N 116.112 116.112 116.954 -0.842 RESID 17 (S): HA 4.440 4.440 4.563 -0.123 RESID 17 (S): C 174.568 174.568 174.171 0.397 RESID 17 (S): CA 58.911 58.911 57.699 1.212 RESID 17 (S): CB 63.897 63.897 65.220 -1.323 RESID 17 (S): H 8.211 8.211 8.433 -0.222 RESID 18 (E): N 121.378 121.378 120.220 1.158 RESID 18 (E): HA 4.379 4.379 4.117 0.262 RESID 18 (E): C 175.934 175.934 175.661 0.273 RESID 18 (E): CA 56.406 56.406 58.023 -1.617 RESID 18 (E): CB 29.133 29.133 28.956 0.177 RESID 18 (E): H 8.262 8.262 8.715 -0.453 RESID 19 (C): N 119.418 119.418 123.887 -4.469 RESID 19 (C): HA 4.444 4.444 4.696 -0.252 RESID 19 (C): C 174.568 174.568 174.199 0.369 RESID 19 (C): CA 58.839 58.839 58.200 0.639 RESID 19 (C): CB 27.973 27.973 28.575 -0.602 RESID 19 (C): H 8.182 8.182 8.593 -0.411 RESID 20 (E): N 122.737 122.737 119.044 3.693 RESID 20 (E): HA 4.307 4.307 4.659 -0.352 RESID 20 (E): C 176.083 176.083 176.314 -0.231 RESID 20 (E): CA 56.540 56.540 56.633 -0.093 RESID 20 (E): CB 28.866 28.866 30.283 -1.417 RESID 20 (E): H 8.303 8.303 8.209 0.094 RESID 21 (Y): N 119.549 119.549 118.059 1.490 RESID 21 (Y): HA 4.474 4.474 4.559 -0.085 RESID 21 (Y): C 175.826 175.826 175.361 0.465 RESID 21 (Y): CA 58.671 58.671 59.005 -0.334 RESID 21 (Y): CB 38.589 38.589 39.227 -0.638 RESID 21 (Y): H 7.888 7.888 7.862 0.026 RESID 22 (T): N 112.218 112.218 112.167 0.051 RESID 22 (T): HA 4.163 4.163 4.351 -0.188 RESID 22 (T): C 174.737 174.737 174.061 0.676 RESID 22 (T): CA 62.778 62.778 63.897 -1.119 RESID 22 (T): CB 69.531 69.531 69.465 0.066 RESID 22 (T): H 7.683 7.683 8.130 -0.447 RESID 23 (D): N 121.090 121.090 120.400 0.690 RESID 23 (D): HA 4.711 4.711 4.538 0.173 RESID 23 (D): C 176.279 176.279 177.632 -1.353 RESID 23 (D): CA 54.110 54.110 54.521 -0.411 RESID 23 (D): CB 39.338 39.338 40.323 -0.985 RESID 23 (D): H 8.059 8.059 8.300 -0.241 RESID 24 (W): N 121.546 121.546 119.985 1.561 RESID 24 (W): HA 4.486 4.486 4.300 0.186 RESID 24 (W): C 177.051 177.051 175.438 1.613 RESID 24 (W): CA 58.828 58.828 59.050 -0.222 RESID 24 (W): CB 29.068 29.068 28.413 0.655 RESID 24 (W): H 7.888 7.888 7.727 0.161 RESID 25 (K): N 120.106 120.106 118.678 1.428 RESID 25 (K): HA 3.990 3.990 4.112 -0.122 RESID 25 (K): C 176.764 176.764 174.394 2.370 RESID 25 (K): CA 57.722 57.722 55.197 2.525 RESID 25 (K): CB 32.301 32.301 32.744 -0.443 RESID 25 (K): H 7.620 7.620 6.306 1.314 RESID 26 (S): N 114.114 114.114 119.050 -4.936 RESID 26 (S): HA 4.471 4.471 4.409 0.062 RESID 26 (S): C 175.124 175.124 173.413 1.711 RESID 26 (S): CA 58.757 58.757 58.717 0.040 RESID 26 (S): CB 63.812 63.812 64.092 -0.280 RESID 26 (S): H 7.796 7.796 8.469 -0.673 RESID 27 (S): N 116.655 116.655 117.163 -0.508 RESID 27 (S): HA 4.386 4.386 4.620 -0.234 RESID 27 (S): C 175.505 175.505 174.599 0.906 RESID 27 (S): CA 59.611 59.611 57.864 1.747 RESID 27 (S): CB 64.117 64.117 63.802 0.315 RESID 27 (S): H 8.046 8.046 8.111 -0.065 RESID 28 (G): N 111.049 111.049 109.481 1.568 RESID 28 (G): C 174.495 174.495 174.160 0.335 RESID 28 (G): CA 46.121 46.121 44.962 1.159 RESID 28 (G): H 8.304 8.304 8.175 0.129 RESID 29 (A): N 121.693 121.693 119.397 2.296 RESID 29 (A): HA 4.349 4.349 3.884 0.465 RESID 29 (A): C 177.695 177.695 177.163 0.532 RESID 29 (A): CA 53.111 53.111 53.884 -0.773 RESID 29 (A): CB 19.964 19.964 17.629 2.335 RESID 29 (A): H 7.941 7.941 7.983 -0.042 RESID 30 (L): N 117.996 117.996 117.078 0.918 RESID 30 (L): HA 4.182 4.182 4.260 -0.078 RESID 30 (L): C 177.484 177.484 178.230 -0.746 RESID 30 (L): CA 57.970 57.970 56.930 1.040 RESID 30 (L): CB 42.422 42.422 42.384 0.038 RESID 30 (L): H 7.968 7.968 7.868 0.100 RESID 31 (I): N 117.106 117.106 118.483 -1.377 RESID 31 (I): HA 3.939 3.939 4.380 -0.441 RESID 31 (I): C 174.998 174.998 174.940 0.058 RESID 31 (I): CA 65.922 65.922 62.850 3.072 RESID 31 (I): CB 35.108 35.108 35.670 -0.562 RESID 31 (I): H 8.027 8.027 8.117 -0.089 RESID 32 (P): HA 4.284 4.284 4.251 0.033 RESID 32 (P): C 178.663 178.663 178.209 0.454 RESID 32 (P): CA 65.993 65.993 65.903 0.090 RESID 32 (P): CB 31.056 31.056 30.849 0.207 RESID 33 (A): N 119.031 119.031 119.323 -0.292 RESID 33 (A): HA 4.166 4.166 4.139 0.027 RESID 33 (A): C 178.942 178.942 179.875 -0.933 RESID 33 (A): CA 55.540 55.540 54.920 0.620 RESID 33 (A): CB 18.485 18.485 18.613 -0.128 RESID 33 (A): H 7.580 7.580 8.202 -0.622 RESID 34 (I): N 117.923 117.923 117.723 0.200 RESID 34 (I): HA 3.699 3.699 3.781 -0.082 RESID 34 (I): C 177.833 177.833 177.386 0.447 RESID 34 (I): CA 65.112 65.112 64.323 0.789 RESID 34 (I): CB 37.351 37.351 38.467 -1.116 RESID 34 (I): H 8.234 8.234 7.528 0.706 RESID 35 (Y): N 118.746 118.746 118.868 -0.122 RESID 35 (Y): HA 4.115 4.115 4.154 -0.039 RESID 35 (Y): C 178.044 178.044 178.300 -0.256 RESID 35 (Y): CA 61.758 61.758 62.020 -0.262 RESID 35 (Y): CB 38.015 38.015 38.713 -0.698 RESID 35 (Y): H 8.355 8.355 7.969 0.386 RESID 36 (M): N 117.813 117.813 117.276 0.537 RESID 36 (M): HA 4.281 4.281 4.288 -0.007 RESID 36 (M): C 178.139 178.139 178.037 0.102 RESID 36 (M): CA 58.482 58.482 58.590 -0.108 RESID 36 (M): CB 31.716 31.716 32.717 -1.001 RESID 36 (M): H 8.107 8.107 8.814 -0.707 RESID 37 (L): N 120.311 120.311 119.533 0.778 RESID 37 (L): HA 4.075 4.075 4.214 -0.139 RESID 37 (L): C 178.399 178.399 177.646 0.753 RESID 37 (L): CA 58.470 58.470 57.785 0.685 RESID 37 (L): CB 41.953 41.953 41.615 0.338 RESID 37 (L): H 8.229 8.229 7.975 0.254 RESID 38 (V): N 118.080 118.080 116.413 1.667 RESID 38 (V): HA 3.525 3.525 4.064 -0.539 RESID 38 (V): C 178.139 178.139 176.120 2.019 RESID 38 (V): CA 67.152 67.152 62.859 4.293 RESID 38 (V): CB 31.450 31.450 33.270 -1.820 RESID 38 (V): H 8.363 8.363 7.178 1.185 RESID 39 (F): N 120.151 120.151 120.190 -0.039 RESID 39 (F): HA 4.223 4.223 4.644 -0.421 RESID 39 (F): C 178.544 178.544 174.985 3.559 RESID 39 (F): CA 61.326 61.326 58.916 2.410 RESID 39 (F): CB 38.916 38.916 41.841 -2.925 RESID 39 (F): H 8.306 8.306 8.265 0.041 RESID 40 (L): N 121.004 121.004 114.053 6.951 RESID 40 (L): HA 4.023 4.023 4.781 -0.758 RESID 40 (L): C 179.704 179.704 177.168 2.536 RESID 40 (L): CA 57.938 57.938 54.792 3.146 RESID 40 (L): CB 42.292 42.292 42.514 -0.222 RESID 40 (L): H 8.567 8.567 7.596 0.971 RESID 41 (L): N 119.593 119.593 122.497 -2.904 RESID 41 (L): HA 4.061 4.061 4.052 0.009 RESID 41 (L): C 178.966 178.966 177.661 1.305 RESID 41 (L): CA 57.696 57.696 57.358 0.339 RESID 41 (L): CB 41.792 41.792 42.348 -0.556 RESID 41 (L): H 8.503 8.503 8.062 0.441 RESID 42 (G): N 105.838 105.838 103.326 2.512 RESID 42 (G): C 175.587 175.587 173.507 2.080 RESID 42 (G): CA 46.570 46.570 45.278 1.292 RESID 42 (G): H 8.355 8.355 8.136 0.219 RESID 43 (T): N 112.333 112.333 111.327 1.006 RESID 43 (T): HA 4.290 4.290 4.405 -0.115 RESID 43 (T): C 175.765 175.765 174.947 0.818 RESID 43 (T): CA 63.680 63.680 59.551 4.128 RESID 43 (T): CB 69.626 69.626 70.530 -0.904 RESID 43 (T): H 7.895 7.895 7.453 0.442 RESID 44 (T): N 112.041 112.041 113.518 -1.477 RESID 44 (T): HA 4.388 4.388 3.729 0.659 RESID 44 (T): C 175.555 175.555 175.165 0.390 RESID 44 (T): CA 62.732 62.732 64.141 -1.409 RESID 44 (T): CB 70.240 70.240 67.816 2.424 RESID 44 (T): H 7.684 7.684 7.982 -0.298 RESID 45 (G): N 109.756 109.756 109.108 0.648 RESID 45 (G): C 174.948 174.948 173.202 1.746 RESID 45 (G): CA 46.352 46.352 45.284 1.068 RESID 45 (G): H 8.058 8.058 8.261 -0.203 RESID 46 (N): N 117.561 117.561 118.225 -0.664 RESID 46 (N): HA 4.845 4.845 4.426 0.419 RESID 46 (N): C 175.853 175.853 174.537 1.316 RESID 46 (N): CA 54.092 54.092 53.401 0.691 RESID 46 (N): CB 39.513 39.513 37.073 2.440 RESID 46 (N): H 8.202 8.202 8.209 -0.007 RESID 47 (G): N 108.715 108.715 106.680 2.035 RESID 47 (G): C 174.431 174.431 173.918 0.513 RESID 47 (G): CA 47.161 47.161 44.824 2.337 RESID 47 (G): H 8.600 8.600 8.192 0.408 RESID 48 (L): N 120.089 120.089 119.958 0.131 RESID 48 (L): HA 4.319 4.319 4.131 0.188 RESID 48 (L): C 179.243 179.243 176.321 2.922 RESID 48 (L): CA 57.316 57.316 56.187 1.129 RESID 48 (L): CB 41.838 41.838 41.789 0.049 RESID 48 (L): H 8.003 8.003 8.220 -0.217 RESID 49 (V): N 120.573 120.573 116.654 3.919 RESID 49 (V): HA 3.821 3.821 4.055 -0.234 RESID 49 (V): C 177.520 177.520 176.883 0.637 RESID 49 (V): CA 66.062 66.062 64.826 1.236 RESID 49 (V): CB 31.488 31.488 31.765 -0.277 RESID 49 (V): H 7.910 7.910 7.902 0.008 RESID 50 (L): N 119.718 119.718 119.343 0.375 RESID 50 (L): HA 4.027 4.027 4.620 -0.593 RESID 50 (L): C 178.169 178.169 178.373 -0.204 RESID 50 (L): CA 58.052 58.052 56.692 1.360 RESID 50 (L): CB 41.741 41.741 41.658 0.083 RESID 50 (L): H 7.860 7.860 7.784 0.076 RESID 51 (W): N 118.071 118.071 120.315 -2.244 RESID 51 (W): HA 4.542 4.542 4.654 -0.112 RESID 51 (W): C 177.296 177.296 176.301 0.995 RESID 51 (W): CA 59.918 59.918 59.693 0.225 RESID 51 (W): CB 29.975 29.975 28.783 1.192 RESID 51 (W): H 8.109 8.109 8.211 -0.102 RESID 52 (T): N 113.243 113.243 112.744 0.499 RESID 52 (T): HA 3.773 3.773 3.852 -0.079 RESID 52 (T): C 176.402 176.402 175.894 0.508 RESID 52 (T): CA 66.690 66.690 64.248 2.442 RESID 52 (T): CB 68.921 68.921 69.077 -0.156 RESID 52 (T): H 8.072 8.072 7.855 0.217 RESID 53 (V): N 120.307 120.307 122.210 -1.903 RESID 53 (V): HA 3.663 3.663 3.748 -0.085 RESID 53 (V): C 177.362 177.362 177.042 0.320 RESID 53 (V): CA 66.292 66.292 66.148 0.144 RESID 53 (V): CB 31.717 31.717 31.356 0.361 RESID 53 (V): H 8.006 8.006 7.630 0.376 RESID 54 (F): N 119.041 119.041 119.183 -0.142 RESID 54 (F): HA 4.228 4.228 3.911 0.317 RESID 54 (F): C 177.476 177.476 175.851 1.625 RESID 54 (F): CA 60.892 60.892 60.639 0.253 RESID 54 (F): CB 38.596 38.596 38.407 0.189 RESID 54 (F): H 8.143 8.143 7.690 0.453 RESID 55 (R): N 117.543 117.543 118.209 -0.666 RESID 55 (R): HA 3.863 3.863 2.888 0.975 RESID 55 (R): C 177.832 177.832 178.046 -0.214 RESID 55 (R): CA 57.706 57.706 57.450 0.256 RESID 55 (R): CB 29.476 29.476 29.319 0.157 RESID 55 (R): H 8.112 8.112 7.424 0.688 RESID 56 (K): N 118.390 118.390 118.799 -0.409 RESID 56 (K): HA 4.163 4.163 3.827 0.336 RESID 56 (K): C 177.400 177.400 179.134 -1.734 RESID 56 (K): CA 57.710 57.710 58.774 -1.064 RESID 56 (K): CB 32.779 32.779 32.148 0.631 RESID 56 (K): H 7.789 7.789 7.691 0.098 RESID 57 (K): N 118.190 118.190 118.822 -0.632 RESID 57 (K): HA 4.259 4.259 4.385 -0.126 RESID 57 (K): C 176.791 176.791 176.444 0.347 RESID 57 (K): CA 56.425 56.425 55.704 0.721 RESID 57 (K): CB 32.823 32.823 30.702 2.121 RESID 57 (K): H 7.821 7.821 7.783 0.038 RESID 58 (G): N 107.289 107.289 108.919 -1.630 RESID 58 (G): C 173.607 173.607 174.061 -0.454 RESID 58 (G): CA 45.474 45.474 44.835 0.639 RESID 58 (G): H 7.927 7.927 7.860 0.067 RESID 59 (H): N 116.847 116.847 122.814 -5.967 RESID 59 (H): HA 4.693 4.693 4.373 0.320 RESID 59 (H): C 174.153 174.153 175.798 -1.645 RESID 59 (H): CA 55.158 55.158 56.930 -1.772 RESID 59 (H): CB 28.915 28.915 31.090 -2.175 RESID 59 (H): H 8.120 8.120 7.551 0.569 RESID 60 (H): N 118.028 118.028 118.752 -0.724 RESID 60 (H): HA 4.692 4.692 4.227 0.465 RESID 60 (H): C 173.987 173.987 174.385 -0.398 RESID 60 (H): CA 55.508 55.508 55.798 -0.290 RESID 60 (H): CB 28.825 28.825 29.038 -0.213 RESID 60 (H): H 8.328 8.328 8.499 -0.171 RESID 61 (H): N 118.101 118.101 123.529 -5.428 RESID 61 (H): HA 4.690 4.690 4.548 0.142 RESID 61 (H): C 174.032 174.032 175.351 -1.319 RESID 61 (H): CA 55.718 55.718 55.917 -0.199 RESID 61 (H): CB 28.895 28.895 28.954 -0.059 RESID 61 (H): H 8.351 8.351 8.622 -0.271 RESID 62 (H): N 118.704 118.704 125.734 -7.030 RESID 62 (H): HA 4.701 4.701 4.455 0.246 RESID 62 (H): C 173.803 173.803 175.813 -2.010 RESID 62 (H): CA 55.604 55.604 56.675 -1.071 RESID 62 (H): CB 29.163 29.163 29.026 0.137 RESID 62 (H): H 8.381 8.381 8.486 -0.105 RESID 63 (H): N 118.853 118.853 123.033 -4.180 RESID 63 (H): HA 4.681 4.681 4.567 0.114 RESID 63 (H): C 173.576 173.576 175.484 -1.908 RESID 63 (H): CA 55.698 55.698 55.224 0.474 RESID 63 (H): CB 29.133 29.133 29.955 -0.822 RESID 63 (H): H 8.299 8.299 8.358 -0.059 N HA C CA CB H RESID 3 (E): 1.083 0.151 -0.015 -0.291 1.194 -0.196 RESID 4 (G): 1.859 ----- 0.307 0.841 ----- 0.351 RESID 5 (G): -0.578 ----- 0.890 0.637 ----- 0.072 RESID 6 (D): -2.520 -0.118 0.478 0.225 -1.890 -0.281 RESID 7 (F): -3.424 -0.090 -0.033 0.707 -0.656 -0.372 RESID 8 (D): -6.295 -0.248 0.500 -0.509 -2.001 -0.312 RESID 9 (N): -1.730 -0.324 0.500 0.643 -0.005 -0.403 RESID 10 (Y): -1.642 0.185 -1.442 -1.478 0.390 -0.780 RESID 11 (Y): -0.222 0.048 0.029 -1.044 0.152 0.037 RESID 12 (G): 2.933 ----- 0.615 0.785 ----- -0.772 RESID 13 (A): -1.128 -0.630 0.342 0.765 -0.525 -0.411 RESID 14 (D): -0.559 -0.209 0.876 0.286 -1.836 -0.067 RESID 15 (N): 0.127 -0.007 0.067 0.480 -0.312 -0.195 RESID 16 (Q): 0.297 -0.027 0.770 0.656 2.566 -0.080 RESID 17 (S): -0.842 -0.123 0.397 1.212 -1.323 -0.222 RESID 18 (E): 1.158 0.262 0.273 -1.617 0.177 -0.453 RESID 19 (C): -4.469 -0.252 0.369 0.639 -0.602 -0.411 RESID 20 (E): 3.693 -0.352 -0.231 -0.093 -1.417 0.094 RESID 21 (Y): 1.490 -0.085 0.465 -0.334 -0.638 0.026 RESID 22 (T): 0.051 -0.188 0.676 -1.119 0.066 -0.447 RESID 23 (D): 0.690 0.173 -1.353 -0.411 -0.985 -0.241 RESID 24 (W): 1.561 0.186 1.613 -0.222 0.655 0.161 RESID 25 (K): 1.428 -0.122 2.370 2.525 -0.443 1.314 RESID 26 (S): -4.936 0.062 1.711 0.040 -0.280 -0.673 RESID 27 (S): -0.508 -0.234 0.906 1.747 0.315 -0.065 RESID 28 (G): 1.568 ----- 0.335 1.159 ----- 0.129 RESID 29 (A): 2.296 0.465 0.532 -0.773 2.335 -0.042 RESID 30 (L): 0.918 -0.078 -0.746 1.040 0.038 0.100 RESID 31 (I): -1.377 -0.441 0.058 3.072 -0.562 -0.089 RESID 32 (P): ----- 0.033 0.454 0.090 0.207 ----- RESID 33 (A): -0.292 0.027 -0.933 0.620 -0.128 -0.622 RESID 34 (I): 0.200 -0.082 0.447 0.789 -1.116 0.706 RESID 35 (Y): -0.122 -0.039 -0.256 -0.262 -0.698 0.386 RESID 36 (M): 0.537 -0.007 0.102 -0.108 -1.001 -0.707 RESID 37 (L): 0.778 -0.139 0.753 0.685 0.338 0.254 RESID 38 (V): 1.667 -0.539 2.019 4.293 -1.820 1.185 RESID 39 (F): -0.039 -0.421 3.559 2.410 -2.925 0.041 RESID 40 (L): 6.951 -0.758 2.536 3.146 -0.222 0.971 RESID 41 (L): -2.904 0.009 1.305 0.339 -0.556 0.441 RESID 42 (G): 2.512 ----- 2.080 1.292 ----- 0.219 RESID 43 (T): 1.006 -0.115 0.818 4.128 -0.904 0.442 RESID 44 (T): -1.477 0.659 0.390 -1.409 2.424 -0.298 RESID 45 (G): 0.648 ----- 1.746 1.068 ----- -0.203 RESID 46 (N): -0.664 0.419 1.316 0.691 2.440 -0.007 RESID 47 (G): 2.035 ----- 0.513 2.337 ----- 0.408 RESID 48 (L): 0.131 0.188 2.922 1.129 0.049 -0.217 RESID 49 (V): 3.919 -0.234 0.637 1.236 -0.277 0.008 RESID 50 (L): 0.375 -0.593 -0.204 1.360 0.083 0.076 RESID 51 (W): -2.244 -0.112 0.995 0.225 1.192 -0.102 RESID 52 (T): 0.499 -0.079 0.508 2.442 -0.156 0.217 RESID 53 (V): -1.903 -0.085 0.320 0.144 0.361 0.376 RESID 54 (F): -0.142 0.317 1.625 0.253 0.189 0.453 RESID 55 (R): -0.666 0.975 -0.214 0.256 0.157 0.688 RESID 56 (K): -0.409 0.336 -1.734 -1.064 0.631 0.098 RESID 57 (K): -0.632 -0.126 0.347 0.721 2.121 0.038 RESID 58 (G): -1.630 ----- -0.454 0.639 ----- 0.067 RESID 59 (H): -5.967 0.320 -1.645 -1.772 -2.175 0.569 RESID 60 (H): -0.724 0.465 -0.398 -0.290 -0.213 -0.171 RESID 61 (H): -5.428 0.142 -1.319 -0.199 -0.059 -0.271 RESID 62 (H): -7.030 0.246 -2.010 -1.071 0.137 -0.105 RESID 63 (H): -4.180 0.114 -1.908 0.474 -0.822 -0.059 DATA CS_STAT_INFO N RMS: 2.552 ppm Count: 61 Average Difference: 0.361 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 64 Average Difference: -0.001 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 62 Average Difference: -0.400 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.372 ppm Count: 62 Average Difference: -0.547 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 54 Average Difference: 0.141 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 61 Average Difference: -0.009 +/- 0.430 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 120.106 2.656 RESID 2 (E): HA 4.438 4.438 4.083 0.355 RESID 2 (E): C 175.581 175.581 175.124 0.457 RESID 2 (E): CA 56.360 56.360 57.043 -0.683 RESID 2 (E): CB 29.582 29.582 29.448 0.134 RESID 2 (E): H 8.628 8.628 8.366 0.262 RESID 3 (E): N 121.071 121.071 122.688 -1.617 RESID 3 (E): HA 4.381 4.381 4.515 -0.134 RESID 3 (E): C 176.457 176.457 176.421 0.036 RESID 3 (E): CA 56.348 56.348 56.606 -0.258 RESID 3 (E): CB 29.199 29.199 29.538 -0.339 RESID 3 (E): H 8.393 8.393 8.438 -0.045 RESID 4 (G): N 109.717 109.717 112.459 -2.742 RESID 4 (G): C 174.677 174.677 174.214 0.463 RESID 4 (G): CA 45.641 45.641 44.627 1.014 RESID 4 (G): H 8.377 8.377 8.619 -0.242 RESID 5 (G): N 108.373 108.373 108.829 -0.456 RESID 5 (G): C 174.047 174.047 172.520 1.527 RESID 5 (G): CA 45.572 45.572 44.955 0.617 RESID 5 (G): H 8.115 8.115 7.926 0.189 RESID 6 (D): N 118.996 118.996 121.123 -2.127 RESID 6 (D): HA 4.649 4.649 4.640 0.009 RESID 6 (D): C 175.903 175.903 175.762 0.141 RESID 6 (D): CA 54.045 54.045 53.270 0.775 RESID 6 (D): CB 39.344 39.344 42.586 -3.242 RESID 6 (D): H 8.166 8.166 7.841 0.325 RESID 7 (F): N 119.750 119.750 122.446 -2.696 RESID 7 (F): HA 4.550 4.550 4.664 -0.114 RESID 7 (F): C 175.919 175.919 176.436 -0.517 RESID 7 (F): CA 58.932 58.932 57.820 1.112 RESID 7 (F): CB 39.180 39.180 39.732 -0.552 RESID 7 (F): H 8.151 8.151 8.204 -0.053 RESID 8 (D): N 118.526 118.526 120.328 -1.802 RESID 8 (D): HA 4.498 4.498 4.682 -0.184 RESID 8 (D): C 175.787 175.787 175.442 0.345 RESID 8 (D): CA 54.635 54.635 54.205 0.430 RESID 8 (D): CB 39.203 39.203 41.111 -1.908 RESID 8 (D): H 8.161 8.161 8.513 -0.352 RESID 9 (N): N 117.291 117.291 117.690 -0.399 RESID 9 (N): HA 4.571 4.571 4.441 0.130 RESID 9 (N): C 175.142 175.142 174.058 1.084 RESID 9 (N): CA 53.934 53.934 53.782 0.152 RESID 9 (N): CB 38.792 38.792 36.616 2.176 RESID 9 (N): H 8.013 8.013 8.525 -0.512 RESID 10 (Y): N 119.112 119.112 115.716 3.396 RESID 10 (Y): HA 4.446 4.446 4.291 0.155 RESID 10 (Y): C 175.513 175.513 174.127 1.386 RESID 10 (Y): CA 58.974 58.974 58.753 0.221 RESID 10 (Y): CB 38.883 38.883 37.945 0.938 RESID 10 (Y): H 7.848 7.848 8.128 -0.280 RESID 11 (Y): N 119.438 119.438 124.436 -4.998 RESID 11 (Y): HA 4.507 4.507 4.673 -0.166 RESID 11 (Y): C 175.939 175.939 173.957 1.982 RESID 11 (Y): CA 58.297 58.297 56.608 1.689 RESID 11 (Y): CB 38.967 38.967 40.656 -1.689 RESID 11 (Y): H 7.849 7.849 7.856 -0.007 RESID 12 (G): N 109.685 109.685 109.610 0.075 RESID 12 (G): C 174.099 174.099 172.648 1.451 RESID 12 (G): CA 45.545 45.545 44.837 0.708 RESID 12 (G): H 7.792 7.792 8.676 -0.884 RESID 13 (A): N 123.072 123.072 123.469 -0.397 RESID 13 (A): HA 4.275 4.275 4.442 -0.167 RESID 13 (A): C 177.669 177.669 175.499 2.170 RESID 13 (A): CA 52.970 52.970 51.867 1.103 RESID 13 (A): CB 19.290 19.290 20.030 -0.740 RESID 13 (A): H 7.880 7.880 7.544 0.336 RESID 14 (D): N 117.540 117.540 120.028 -2.488 RESID 14 (D): HA 4.649 4.649 4.719 -0.070 RESID 14 (D): C 175.649 175.649 176.097 -0.448 RESID 14 (D): CA 53.964 53.964 53.412 0.552 RESID 14 (D): CB 39.683 39.683 40.858 -1.175 RESID 14 (D): H 8.281 8.281 8.389 -0.108 RESID 15 (N): N 118.400 118.400 117.740 0.660 RESID 15 (N): HA 4.686 4.686 4.673 0.013 RESID 15 (N): C 175.351 175.351 176.388 -1.037 RESID 15 (N): CA 53.608 53.608 53.975 -0.367 RESID 15 (N): CB 38.942 38.942 38.758 0.184 RESID 15 (N): H 8.137 8.137 8.223 -0.086 RESID 16 (Q): N 120.072 120.072 118.562 1.510 RESID 16 (Q): HA 4.360 4.360 3.999 0.361 RESID 16 (Q): C 176.206 176.206 175.745 0.461 RESID 16 (Q): CA 56.402 56.402 57.181 -0.779 RESID 16 (Q): CB 29.169 29.169 28.270 0.898 RESID 16 (Q): H 8.284 8.284 7.981 0.303 RESID 17 (S): N 116.112 116.112 112.791 3.321 RESID 17 (S): HA 4.440 4.440 3.962 0.478 RESID 17 (S): C 174.568 174.568 173.367 1.201 RESID 17 (S): CA 58.911 58.911 58.408 0.503 RESID 17 (S): CB 63.897 63.897 62.456 1.441 RESID 17 (S): H 8.211 8.211 8.295 -0.084 RESID 18 (E): N 121.378 121.378 120.711 0.667 RESID 18 (E): HA 4.379 4.379 4.301 0.078 RESID 18 (E): C 175.934 175.934 176.467 -0.533 RESID 18 (E): CA 56.406 56.406 55.754 0.652 RESID 18 (E): CB 29.133 29.133 31.086 -1.953 RESID 18 (E): H 8.262 8.262 7.913 0.349 RESID 19 (C): N 119.418 119.418 119.516 -0.098 RESID 19 (C): HA 4.444 4.444 4.100 0.344 RESID 19 (C): C 174.568 174.568 174.638 -0.070 RESID 19 (C): CA 58.839 58.839 59.828 -0.989 RESID 19 (C): CB 27.973 27.973 28.282 -0.309 RESID 19 (C): H 8.182 8.182 8.577 -0.395 RESID 20 (E): N 122.737 122.737 120.042 2.695 RESID 20 (E): HA 4.307 4.307 3.952 0.355 RESID 20 (E): C 176.083 176.083 175.382 0.701 RESID 20 (E): CA 56.540 56.540 57.947 -1.407 RESID 20 (E): CB 28.866 28.866 29.628 -0.762 RESID 20 (E): H 8.303 8.303 8.730 -0.427 RESID 21 (Y): N 119.549 119.549 116.219 3.330 RESID 21 (Y): HA 4.474 4.474 4.281 0.193 RESID 21 (Y): C 175.826 175.826 175.047 0.779 RESID 21 (Y): CA 58.671 58.671 59.599 -0.928 RESID 21 (Y): CB 38.589 38.589 38.724 -0.135 RESID 21 (Y): H 7.888 7.888 7.795 0.093 RESID 22 (T): N 112.218 112.218 113.609 -1.391 RESID 22 (T): HA 4.163 4.163 3.748 0.415 RESID 22 (T): C 174.737 174.737 173.893 0.844 RESID 22 (T): CA 62.778 62.778 63.557 -0.779 RESID 22 (T): CB 69.531 69.531 68.990 0.541 RESID 22 (T): H 7.683 7.683 7.652 0.031 RESID 23 (D): N 121.090 121.090 120.153 0.937 RESID 23 (D): HA 4.711 4.711 4.784 -0.073 RESID 23 (D): C 176.279 176.279 176.056 0.223 RESID 23 (D): CA 54.110 54.110 53.475 0.635 RESID 23 (D): CB 39.338 39.338 40.619 -1.281 RESID 23 (D): H 8.059 8.059 7.592 0.467 RESID 24 (W): N 121.546 121.546 120.358 1.188 RESID 24 (W): HA 4.486 4.486 4.392 0.094 RESID 24 (W): C 177.051 177.051 177.704 -0.653 RESID 24 (W): CA 58.828 58.828 58.157 0.670 RESID 24 (W): CB 29.068 29.068 27.773 1.295 RESID 24 (W): H 7.888 7.888 7.138 0.750 RESID 25 (K): N 120.106 120.106 120.757 -0.651 RESID 25 (K): HA 3.990 3.990 3.989 0.001 RESID 25 (K): C 176.764 176.764 178.603 -1.839 RESID 25 (K): CA 57.722 57.722 58.415 -0.693 RESID 25 (K): CB 32.301 32.301 32.157 0.144 RESID 25 (K): H 7.620 7.620 8.277 -0.657 RESID 26 (S): N 114.114 114.114 112.138 1.976 RESID 26 (S): HA 4.471 4.471 4.289 0.182 RESID 26 (S): C 175.124 175.124 174.096 1.028 RESID 26 (S): CA 58.757 58.757 59.733 -0.976 RESID 26 (S): CB 63.812 63.812 62.761 1.051 RESID 26 (S): H 7.796 7.796 8.615 -0.819 RESID 27 (S): N 116.655 116.655 109.399 7.256 RESID 27 (S): HA 4.386 4.386 4.417 -0.031 RESID 27 (S): C 175.505 175.505 175.713 -0.208 RESID 27 (S): CA 59.611 59.611 58.829 0.782 RESID 27 (S): CB 64.117 64.117 62.604 1.513 RESID 27 (S): H 8.046 8.046 7.854 0.192 RESID 28 (G): N 111.049 111.049 112.644 -1.595 RESID 28 (G): C 174.495 174.495 174.848 -0.353 RESID 28 (G): CA 46.121 46.121 46.381 -0.260 RESID 28 (G): H 8.304 8.304 7.705 0.599 RESID 29 (A): N 121.693 121.693 123.048 -1.355 RESID 29 (A): HA 4.349 4.349 4.377 -0.028 RESID 29 (A): C 177.695 177.695 177.140 0.555 RESID 29 (A): CA 53.111 53.111 52.502 0.609 RESID 29 (A): CB 19.964 19.964 19.272 0.692 RESID 29 (A): H 7.941 7.941 7.928 0.013 RESID 30 (L): N 117.996 117.996 120.013 -2.017 RESID 30 (L): HA 4.182 4.182 4.460 -0.278 RESID 30 (L): C 177.484 177.484 175.796 1.688 RESID 30 (L): CA 57.970 57.970 54.884 3.086 RESID 30 (L): CB 42.422 42.422 40.879 1.543 RESID 30 (L): H 7.968 7.968 7.959 0.009 RESID 31 (I): N 117.106 117.106 119.980 -2.874 RESID 31 (I): HA 3.939 3.939 4.288 -0.349 RESID 31 (I): C 174.998 174.998 174.376 0.622 RESID 31 (I): CA 65.922 65.922 63.119 2.803 RESID 31 (I): CB 35.108 35.108 36.578 -1.470 RESID 31 (I): H 8.027 8.027 7.626 0.401 RESID 32 (P): HA 4.284 4.284 4.450 -0.166 RESID 32 (P): C 178.663 178.663 177.851 0.812 RESID 32 (P): CA 65.993 65.993 65.687 0.306 RESID 32 (P): CB 31.056 31.056 31.284 -0.228 RESID 33 (A): N 119.031 119.031 118.865 0.166 RESID 33 (A): HA 4.166 4.166 4.218 -0.052 RESID 33 (A): C 178.942 178.942 178.859 0.083 RESID 33 (A): CA 55.540 55.540 54.204 1.336 RESID 33 (A): CB 18.485 18.485 18.533 -0.048 RESID 33 (A): H 7.580 7.580 8.349 -0.769 RESID 34 (I): N 117.923 117.923 117.583 0.340 RESID 34 (I): HA 3.699 3.699 3.858 -0.159 RESID 34 (I): C 177.833 177.833 176.984 0.849 RESID 34 (I): CA 65.112 65.112 63.842 1.270 RESID 34 (I): CB 37.351 37.351 38.204 -0.853 RESID 34 (I): H 8.234 8.234 7.549 0.685 RESID 35 (Y): N 118.746 118.746 119.903 -1.157 RESID 35 (Y): HA 4.115 4.115 4.229 -0.114 RESID 35 (Y): C 178.044 178.044 177.705 0.339 RESID 35 (Y): CA 61.758 61.758 62.398 -0.640 RESID 35 (Y): CB 38.015 38.015 38.682 -0.667 RESID 35 (Y): H 8.355 8.355 7.527 0.828 RESID 36 (M): N 117.813 117.813 118.170 -0.357 RESID 36 (M): HA 4.281 4.281 4.423 -0.142 RESID 36 (M): C 178.139 178.139 177.640 0.499 RESID 36 (M): CA 58.482 58.482 58.931 -0.449 RESID 36 (M): CB 31.716 31.716 32.929 -1.213 RESID 36 (M): H 8.107 8.107 7.774 0.333 RESID 37 (L): N 120.311 120.311 119.117 1.194 RESID 37 (L): HA 4.075 4.075 4.205 -0.130 RESID 37 (L): C 178.399 178.399 177.033 1.366 RESID 37 (L): CA 58.470 58.470 56.861 1.609 RESID 37 (L): CB 41.953 41.953 40.714 1.239 RESID 37 (L): H 8.229 8.229 7.717 0.512 RESID 38 (V): N 118.080 118.080 116.566 1.514 RESID 38 (V): HA 3.525 3.525 4.204 -0.679 RESID 38 (V): C 178.139 178.139 175.837 2.302 RESID 38 (V): CA 67.152 67.152 62.555 4.597 RESID 38 (V): CB 31.450 31.450 33.383 -1.933 RESID 38 (V): H 8.363 8.363 7.514 0.849 RESID 39 (F): N 120.151 120.151 122.152 -2.001 RESID 39 (F): HA 4.223 4.223 4.708 -0.485 RESID 39 (F): C 178.544 178.544 175.899 2.645 RESID 39 (F): CA 61.326 61.326 60.871 0.455 RESID 39 (F): CB 38.916 38.916 41.692 -2.776 RESID 39 (F): H 8.306 8.306 7.744 0.562 RESID 40 (L): N 121.004 121.004 117.860 3.144 RESID 40 (L): HA 4.023 4.023 3.780 0.243 RESID 40 (L): C 179.704 179.704 178.568 1.136 RESID 40 (L): CA 57.938 57.938 57.157 0.781 RESID 40 (L): CB 42.292 42.292 41.219 1.073 RESID 40 (L): H 8.567 8.567 7.746 0.821 RESID 41 (L): N 119.593 119.593 118.701 0.892 RESID 41 (L): HA 4.061 4.061 4.055 0.006 RESID 41 (L): C 178.966 178.966 178.070 0.896 RESID 41 (L): CA 57.696 57.696 57.050 0.646 RESID 41 (L): CB 41.792 41.792 41.161 0.631 RESID 41 (L): H 8.503 8.503 7.930 0.573 RESID 42 (G): N 105.838 105.838 102.514 3.324 RESID 42 (G): C 175.587 175.587 174.038 1.549 RESID 42 (G): CA 46.570 46.570 44.320 2.250 RESID 42 (G): H 8.355 8.355 7.459 0.896 RESID 43 (T): N 112.333 112.333 114.764 -2.431 RESID 43 (T): HA 4.290 4.290 3.744 0.546 RESID 43 (T): C 175.765 175.765 175.323 0.442 RESID 43 (T): CA 63.680 63.680 64.704 -1.024 RESID 43 (T): CB 69.626 69.626 68.193 1.433 RESID 43 (T): H 7.895 7.895 7.627 0.268 RESID 44 (T): N 112.041 112.041 113.942 -1.901 RESID 44 (T): HA 4.388 4.388 4.404 -0.016 RESID 44 (T): C 175.555 175.555 175.222 0.333 RESID 44 (T): CA 62.732 62.732 62.300 0.431 RESID 44 (T): CB 70.240 70.240 69.779 0.460 RESID 44 (T): H 7.684 7.684 8.109 -0.425 RESID 45 (G): N 109.756 109.756 109.151 0.605 RESID 45 (G): C 174.948 174.948 173.614 1.334 RESID 45 (G): CA 46.352 46.352 44.558 1.794 RESID 45 (G): H 8.058 8.058 8.175 -0.117 RESID 46 (N): N 117.561 117.561 119.652 -2.091 RESID 46 (N): HA 4.845 4.845 4.393 0.452 RESID 46 (N): C 175.853 175.853 175.073 0.780 RESID 46 (N): CA 54.092 54.092 54.086 0.006 RESID 46 (N): CB 39.513 39.513 38.039 1.474 RESID 46 (N): H 8.202 8.202 8.482 -0.280 RESID 47 (G): N 108.715 108.715 106.713 2.002 RESID 47 (G): C 174.431 174.431 173.417 1.014 RESID 47 (G): CA 47.161 47.161 44.977 2.184 RESID 47 (G): H 8.600 8.600 8.360 0.240 RESID 48 (L): N 120.089 120.089 117.519 2.570 RESID 48 (L): HA 4.319 4.319 4.545 -0.226 RESID 48 (L): C 179.243 179.243 177.826 1.417 RESID 48 (L): CA 57.316 57.316 55.808 1.508 RESID 48 (L): CB 41.838 41.838 42.618 -0.780 RESID 48 (L): H 8.003 8.003 7.530 0.473 RESID 49 (V): N 120.573 120.573 120.059 0.514 RESID 49 (V): HA 3.821 3.821 3.815 0.006 RESID 49 (V): C 177.520 177.520 177.430 0.090 RESID 49 (V): CA 66.062 66.062 66.179 -0.117 RESID 49 (V): CB 31.488 31.488 31.530 -0.042 RESID 49 (V): H 7.910 7.910 8.264 -0.354 RESID 50 (L): N 119.718 119.718 117.340 2.378 RESID 50 (L): HA 4.027 4.027 4.416 -0.389 RESID 50 (L): C 178.169 178.169 178.239 -0.070 RESID 50 (L): CA 58.052 58.052 57.317 0.735 RESID 50 (L): CB 41.741 41.741 40.739 1.002 RESID 50 (L): H 7.860 7.860 7.879 -0.019 RESID 51 (W): N 118.071 118.071 121.652 -3.581 RESID 51 (W): HA 4.542 4.542 4.437 0.105 RESID 51 (W): C 177.296 177.296 176.882 0.414 RESID 51 (W): CA 59.918 59.918 60.137 -0.219 RESID 51 (W): CB 29.975 29.975 28.553 1.422 RESID 51 (W): H 8.109 8.109 7.624 0.485 RESID 52 (T): N 113.243 113.243 115.190 -1.947 RESID 52 (T): HA 3.773 3.773 3.614 0.159 RESID 52 (T): C 176.402 176.402 176.247 0.155 RESID 52 (T): CA 66.690 66.690 66.648 0.042 RESID 52 (T): CB 68.921 68.921 69.296 -0.375 RESID 52 (T): H 8.072 8.072 7.435 0.637 RESID 53 (V): N 120.307 120.307 122.080 -1.773 RESID 53 (V): HA 3.663 3.663 3.504 0.159 RESID 53 (V): C 177.362 177.362 177.300 0.062 RESID 53 (V): CA 66.292 66.292 66.769 -0.477 RESID 53 (V): CB 31.717 31.717 31.741 -0.024 RESID 53 (V): H 8.006 8.006 7.382 0.624 RESID 54 (F): N 119.041 119.041 117.351 1.690 RESID 54 (F): HA 4.228 4.228 4.058 0.170 RESID 54 (F): C 177.476 177.476 175.635 1.841 RESID 54 (F): CA 60.892 60.892 60.546 0.346 RESID 54 (F): CB 38.596 38.596 39.002 -0.406 RESID 54 (F): H 8.143 8.143 8.243 -0.100 RESID 55 (R): N 117.543 117.543 117.535 0.008 RESID 55 (R): HA 3.863 3.863 3.532 0.331 RESID 55 (R): C 177.832 177.832 177.913 -0.081 RESID 55 (R): CA 57.706 57.706 56.661 1.045 RESID 55 (R): CB 29.476 29.476 30.766 -1.290 RESID 55 (R): H 8.112 8.112 7.269 0.843 RESID 56 (K): N 118.390 118.390 119.759 -1.369 RESID 56 (K): HA 4.163 4.163 3.805 0.358 RESID 56 (K): C 177.400 177.400 178.915 -1.515 RESID 56 (K): CA 57.710 57.710 58.872 -1.162 RESID 56 (K): CB 32.779 32.779 32.041 0.738 RESID 56 (K): H 7.789 7.789 8.046 -0.257 RESID 57 (K): N 118.190 118.190 117.243 0.947 RESID 57 (K): HA 4.259 4.259 4.108 0.151 RESID 57 (K): C 176.791 176.791 176.414 0.377 RESID 57 (K): CA 56.425 56.425 55.759 0.666 RESID 57 (K): CB 32.823 32.823 30.683 2.140 RESID 57 (K): H 7.821 7.821 7.317 0.504 RESID 58 (G): N 107.289 107.289 107.455 -0.166 RESID 58 (G): C 173.607 173.607 174.613 -1.006 RESID 58 (G): CA 45.474 45.474 44.536 0.938 RESID 58 (G): H 7.927 7.927 7.231 0.696 RESID 59 (H): N 116.847 116.847 117.871 -1.024 RESID 59 (H): HA 4.693 4.693 4.239 0.454 RESID 59 (H): C 174.153 174.153 175.844 -1.691 RESID 59 (H): CA 55.158 55.158 56.269 -1.111 RESID 59 (H): CB 28.915 28.915 29.760 -0.845 RESID 59 (H): H 8.120 8.120 7.431 0.689 RESID 60 (H): N 118.028 118.028 118.108 -0.080 RESID 60 (H): HA 4.692 4.692 4.345 0.347 RESID 60 (H): C 173.987 173.987 175.186 -1.199 RESID 60 (H): CA 55.508 55.508 56.282 -0.774 RESID 60 (H): CB 28.825 28.825 29.231 -0.406 RESID 60 (H): H 8.328 8.328 8.472 -0.144 RESID 61 (H): N 118.101 118.101 119.265 -1.164 RESID 61 (H): HA 4.690 4.690 4.393 0.297 RESID 61 (H): C 174.032 174.032 176.158 -2.126 RESID 61 (H): CA 55.718 55.718 57.141 -1.423 RESID 61 (H): CB 28.895 28.895 29.915 -1.020 RESID 61 (H): H 8.351 8.351 8.206 0.145 RESID 62 (H): N 118.704 118.704 120.178 -1.474 RESID 62 (H): HA 4.701 4.701 4.041 0.660 RESID 62 (H): C 173.803 173.803 174.144 -0.341 RESID 62 (H): CA 55.604 55.604 55.613 -0.009 RESID 62 (H): CB 29.163 29.163 28.868 0.295 RESID 62 (H): H 8.381 8.381 8.298 0.083 RESID 63 (H): N 118.853 118.853 118.608 0.245 RESID 63 (H): HA 4.681 4.681 4.487 0.194 RESID 63 (H): C 173.576 173.576 174.739 -1.163 RESID 63 (H): CA 55.698 55.698 56.600 -0.902 RESID 63 (H): CB 29.133 29.133 29.814 -0.680 RESID 63 (H): H 8.299 8.299 7.481 0.818 N HA C CA CB H RESID 3 (E): -1.617 -0.134 0.036 -0.258 -0.339 -0.045 RESID 4 (G): -2.742 ----- 0.463 1.014 ----- -0.242 RESID 5 (G): -0.456 ----- 1.527 0.617 ----- 0.189 RESID 6 (D): -2.127 0.009 0.141 0.775 -3.242 0.325 RESID 7 (F): -2.696 -0.114 -0.517 1.112 -0.552 -0.053 RESID 8 (D): -1.802 -0.184 0.345 0.430 -1.908 -0.352 RESID 9 (N): -0.399 0.130 1.084 0.152 2.176 -0.512 RESID 10 (Y): 3.396 0.155 1.386 0.221 0.938 -0.280 RESID 11 (Y): -4.998 -0.166 1.982 1.689 -1.689 -0.007 RESID 12 (G): 0.075 ----- 1.451 0.708 ----- -0.884 RESID 13 (A): -0.397 -0.167 2.170 1.103 -0.740 0.336 RESID 14 (D): -2.488 -0.070 -0.448 0.552 -1.175 -0.108 RESID 15 (N): 0.660 0.013 -1.037 -0.367 0.184 -0.086 RESID 16 (Q): 1.510 0.361 0.461 -0.779 0.898 0.303 RESID 17 (S): 3.321 0.478 1.201 0.503 1.441 -0.084 RESID 18 (E): 0.667 0.078 -0.533 0.652 -1.953 0.349 RESID 19 (C): -0.098 0.344 -0.070 -0.989 -0.309 -0.395 RESID 20 (E): 2.695 0.355 0.701 -1.407 -0.762 -0.427 RESID 21 (Y): 3.330 0.193 0.779 -0.928 -0.135 0.093 RESID 22 (T): -1.391 0.415 0.844 -0.779 0.541 0.031 RESID 23 (D): 0.937 -0.073 0.223 0.635 -1.281 0.467 RESID 24 (W): 1.188 0.094 -0.653 0.670 1.295 0.750 RESID 25 (K): -0.651 0.001 -1.839 -0.693 0.144 -0.657 RESID 26 (S): 1.976 0.182 1.028 -0.976 1.051 -0.819 RESID 27 (S): 7.256 -0.031 -0.208 0.782 1.513 0.192 RESID 28 (G): -1.595 ----- -0.353 -0.260 ----- 0.599 RESID 29 (A): -1.355 -0.028 0.555 0.609 0.692 0.013 RESID 30 (L): -2.017 -0.278 1.688 3.086 1.543 0.009 RESID 31 (I): -2.874 -0.349 0.622 2.803 -1.470 0.401 RESID 32 (P): ----- -0.166 0.812 0.306 -0.228 ----- RESID 33 (A): 0.166 -0.052 0.083 1.336 -0.048 -0.769 RESID 34 (I): 0.340 -0.159 0.849 1.270 -0.853 0.685 RESID 35 (Y): -1.157 -0.114 0.339 -0.640 -0.667 0.828 RESID 36 (M): -0.357 -0.142 0.499 -0.449 -1.213 0.333 RESID 37 (L): 1.194 -0.130 1.366 1.609 1.239 0.512 RESID 38 (V): 1.514 -0.679 2.302 4.597 -1.933 0.849 RESID 39 (F): -2.001 -0.485 2.645 0.455 -2.776 0.562 RESID 40 (L): 3.144 0.243 1.136 0.781 1.073 0.821 RESID 41 (L): 0.892 0.006 0.896 0.646 0.631 0.573 RESID 42 (G): 3.324 ----- 1.549 2.250 ----- 0.896 RESID 43 (T): -2.431 0.546 0.442 -1.024 1.433 0.268 RESID 44 (T): -1.901 -0.016 0.333 0.431 0.460 -0.425 RESID 45 (G): 0.605 ----- 1.334 1.794 ----- -0.117 RESID 46 (N): -2.091 0.452 0.780 0.006 1.474 -0.280 RESID 47 (G): 2.002 ----- 1.014 2.184 ----- 0.240 RESID 48 (L): 2.570 -0.226 1.417 1.508 -0.780 0.473 RESID 49 (V): 0.514 0.006 0.090 -0.117 -0.042 -0.354 RESID 50 (L): 2.378 -0.389 -0.070 0.735 1.002 -0.019 RESID 51 (W): -3.581 0.105 0.414 -0.219 1.422 0.485 RESID 52 (T): -1.947 0.159 0.155 0.042 -0.375 0.637 RESID 53 (V): -1.773 0.159 0.062 -0.477 -0.024 0.624 RESID 54 (F): 1.690 0.170 1.841 0.346 -0.406 -0.100 RESID 55 (R): 0.008 0.331 -0.081 1.045 -1.290 0.843 RESID 56 (K): -1.369 0.358 -1.515 -1.162 0.738 -0.257 RESID 57 (K): 0.947 0.151 0.377 0.666 2.140 0.504 RESID 58 (G): -0.166 ----- -1.006 0.938 ----- 0.696 RESID 59 (H): -1.024 0.454 -1.691 -1.111 -0.845 0.689 RESID 60 (H): -0.080 0.347 -1.199 -0.774 -0.406 -0.144 RESID 61 (H): -1.164 0.297 -2.126 -1.423 -1.020 0.145 RESID 62 (H): -1.474 0.660 -0.341 -0.009 0.295 0.083 RESID 63 (H): 0.245 0.194 -1.163 -0.902 -0.680 0.818 DATA CS_STAT_INFO N RMS: 2.134 ppm Count: 61 Average Difference: 0.017 +/- 2.152 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 64 Average Difference: -0.076 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 62 Average Difference: -0.404 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 62 Average Difference: -0.397 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 54 Average Difference: 0.087 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 61 Average Difference: -0.155 +/- 0.459 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 124.179 -1.417 RESID 2 (E): HA 4.438 4.438 4.499 -0.061 RESID 2 (E): C 175.581 175.581 175.384 0.197 RESID 2 (E): CA 56.360 56.360 56.525 -0.165 RESID 2 (E): CB 29.582 29.582 29.767 -0.185 RESID 2 (E): H 8.628 8.628 8.716 -0.088 RESID 3 (E): N 121.071 121.071 121.600 -0.529 RESID 3 (E): HA 4.381 4.381 4.484 -0.103 RESID 3 (E): C 176.457 176.457 176.473 -0.016 RESID 3 (E): CA 56.348 56.348 56.209 0.139 RESID 3 (E): CB 29.199 29.199 30.079 -0.880 RESID 3 (E): H 8.393 8.393 8.557 -0.164 RESID 4 (G): N 109.717 109.717 109.365 0.352 RESID 4 (G): C 174.677 174.677 174.032 0.645 RESID 4 (G): CA 45.641 45.641 45.614 0.027 RESID 4 (G): H 8.377 8.377 8.069 0.308 RESID 5 (G): N 108.373 108.373 110.021 -1.648 RESID 5 (G): C 174.047 174.047 173.647 0.400 RESID 5 (G): CA 45.572 45.572 45.923 -0.351 RESID 5 (G): H 8.115 8.115 8.287 -0.172 RESID 6 (D): N 118.996 118.996 122.454 -3.458 RESID 6 (D): HA 4.649 4.649 4.247 0.402 RESID 6 (D): C 175.903 175.903 175.632 0.271 RESID 6 (D): CA 54.045 54.045 53.240 0.804 RESID 6 (D): CB 39.344 39.344 43.222 -3.878 RESID 6 (D): H 8.166 8.166 7.994 0.172 RESID 7 (F): N 119.750 119.750 120.831 -1.081 RESID 7 (F): HA 4.550 4.550 4.872 -0.322 RESID 7 (F): C 175.919 175.919 176.176 -0.257 RESID 7 (F): CA 58.932 58.932 57.171 1.761 RESID 7 (F): CB 39.180 39.180 39.769 -0.589 RESID 7 (F): H 8.151 8.151 7.521 0.630 RESID 8 (D): N 118.526 118.526 119.196 -0.670 RESID 8 (D): HA 4.498 4.498 4.726 -0.228 RESID 8 (D): C 175.787 175.787 175.015 0.772 RESID 8 (D): CA 54.635 54.635 54.366 0.269 RESID 8 (D): CB 39.203 39.203 40.776 -1.573 RESID 8 (D): H 8.161 8.161 8.585 -0.424 RESID 9 (N): N 117.291 117.291 118.781 -1.490 RESID 9 (N): HA 4.571 4.571 4.705 -0.134 RESID 9 (N): C 175.142 175.142 173.881 1.261 RESID 9 (N): CA 53.934 53.934 52.701 1.233 RESID 9 (N): CB 38.792 38.792 38.535 0.257 RESID 9 (N): H 8.013 8.013 8.088 -0.075 RESID 10 (Y): N 119.112 119.112 120.959 -1.847 RESID 10 (Y): HA 4.446 4.446 4.109 0.337 RESID 10 (Y): C 175.513 175.513 175.576 -0.063 RESID 10 (Y): CA 58.974 58.974 58.309 0.665 RESID 10 (Y): CB 38.883 38.883 39.071 -0.188 RESID 10 (Y): H 7.848 7.848 7.846 0.002 RESID 11 (Y): N 119.438 119.438 121.153 -1.715 RESID 11 (Y): HA 4.507 4.507 4.407 0.100 RESID 11 (Y): C 175.939 175.939 177.104 -1.165 RESID 11 (Y): CA 58.297 58.297 58.386 -0.089 RESID 11 (Y): CB 38.967 38.967 38.187 0.780 RESID 11 (Y): H 7.849 7.849 8.346 -0.497 RESID 12 (G): N 109.685 109.685 112.012 -2.327 RESID 12 (G): C 174.099 174.099 173.623 0.476 RESID 12 (G): CA 45.545 45.545 45.091 0.454 RESID 12 (G): H 7.792 7.792 8.659 -0.867 RESID 13 (A): N 123.072 123.072 127.211 -4.139 RESID 13 (A): HA 4.275 4.275 4.490 -0.215 RESID 13 (A): C 177.669 177.669 176.865 0.804 RESID 13 (A): CA 52.970 52.970 51.895 1.075 RESID 13 (A): CB 19.290 19.290 19.689 -0.399 RESID 13 (A): H 7.880 7.880 8.344 -0.464 RESID 14 (D): N 117.540 117.540 119.039 -1.499 RESID 14 (D): HA 4.649 4.649 4.698 -0.049 RESID 14 (D): C 175.649 175.649 175.171 0.478 RESID 14 (D): CA 53.964 53.964 54.131 -0.167 RESID 14 (D): CB 39.683 39.683 39.784 -0.101 RESID 14 (D): H 8.281 8.281 8.625 -0.344 RESID 15 (N): N 118.400 118.400 119.468 -1.068 RESID 15 (N): HA 4.686 4.686 4.756 -0.070 RESID 15 (N): C 175.351 175.351 174.883 0.468 RESID 15 (N): CA 53.608 53.608 53.547 0.061 RESID 15 (N): CB 38.942 38.942 40.059 -1.117 RESID 15 (N): H 8.137 8.137 7.575 0.562 RESID 16 (Q): N 120.072 120.072 119.402 0.670 RESID 16 (Q): HA 4.360 4.360 4.006 0.354 RESID 16 (Q): C 176.206 176.206 174.625 1.581 RESID 16 (Q): CA 56.402 56.402 56.288 0.114 RESID 16 (Q): CB 29.169 29.169 27.238 1.931 RESID 16 (Q): H 8.284 8.284 8.425 -0.141 RESID 17 (S): N 116.112 116.112 115.795 0.317 RESID 17 (S): HA 4.440 4.440 4.517 -0.077 RESID 17 (S): C 174.568 174.568 174.180 0.388 RESID 17 (S): CA 58.911 58.911 58.179 0.731 RESID 17 (S): CB 63.897 63.897 63.848 0.049 RESID 17 (S): H 8.211 8.211 8.078 0.133 RESID 18 (E): N 121.378 121.378 127.235 -5.857 RESID 18 (E): HA 4.379 4.379 4.456 -0.077 RESID 18 (E): C 175.934 175.934 176.672 -0.738 RESID 18 (E): CA 56.406 56.406 55.710 0.696 RESID 18 (E): CB 29.133 29.133 30.750 -1.617 RESID 18 (E): H 8.262 8.262 8.747 -0.485 RESID 19 (C): N 119.418 119.418 127.340 -7.922 RESID 19 (C): HA 4.444 4.444 4.454 -0.010 RESID 19 (C): C 174.568 174.568 174.751 -0.183 RESID 19 (C): CA 58.839 58.839 59.305 -0.466 RESID 19 (C): CB 27.973 27.973 25.601 2.372 RESID 19 (C): H 8.182 8.182 8.834 -0.652 RESID 20 (E): N 122.737 122.737 119.902 2.835 RESID 20 (E): HA 4.307 4.307 4.494 -0.187 RESID 20 (E): C 176.083 176.083 176.194 -0.111 RESID 20 (E): CA 56.540 56.540 56.998 -0.458 RESID 20 (E): CB 28.866 28.866 30.624 -1.758 RESID 20 (E): H 8.303 8.303 7.816 0.487 RESID 21 (Y): N 119.549 119.549 121.304 -1.755 RESID 21 (Y): HA 4.474 4.474 3.785 0.689 RESID 21 (Y): C 175.826 175.826 174.462 1.364 RESID 21 (Y): CA 58.671 58.671 59.221 -0.550 RESID 21 (Y): CB 38.589 38.589 37.968 0.621 RESID 21 (Y): H 7.888 7.888 7.971 -0.083 RESID 22 (T): N 112.218 112.218 111.899 0.319 RESID 22 (T): HA 4.163 4.163 4.032 0.131 RESID 22 (T): C 174.737 174.737 173.682 1.055 RESID 22 (T): CA 62.778 62.778 61.338 1.440 RESID 22 (T): CB 69.531 69.531 69.247 0.284 RESID 22 (T): H 7.683 7.683 7.308 0.375 RESID 23 (D): N 121.090 121.090 120.576 0.514 RESID 23 (D): HA 4.711 4.711 4.834 -0.123 RESID 23 (D): C 176.279 176.279 176.786 -0.507 RESID 23 (D): CA 54.110 54.110 53.809 0.301 RESID 23 (D): CB 39.338 39.338 41.669 -2.331 RESID 23 (D): H 8.059 8.059 7.554 0.505 RESID 24 (W): N 121.546 121.546 124.040 -2.494 RESID 24 (W): HA 4.486 4.486 4.335 0.151 RESID 24 (W): C 177.051 177.051 177.056 -0.005 RESID 24 (W): CA 58.828 58.828 58.001 0.827 RESID 24 (W): CB 29.068 29.068 27.567 1.501 RESID 24 (W): H 7.888 7.888 7.002 0.886 RESID 25 (K): N 120.106 120.106 121.685 -1.579 RESID 25 (K): HA 3.990 3.990 4.328 -0.338 RESID 25 (K): C 176.764 176.764 175.415 1.349 RESID 25 (K): CA 57.722 57.722 57.336 0.386 RESID 25 (K): CB 32.301 32.301 30.477 1.824 RESID 25 (K): H 7.620 7.620 8.339 -0.719 RESID 26 (S): N 114.114 114.114 116.507 -2.393 RESID 26 (S): HA 4.471 4.471 4.574 -0.103 RESID 26 (S): C 175.124 175.124 173.800 1.324 RESID 26 (S): CA 58.757 58.757 58.737 0.020 RESID 26 (S): CB 63.812 63.812 64.513 -0.701 RESID 26 (S): H 7.796 7.796 8.326 -0.530 RESID 27 (S): N 116.655 116.655 116.595 0.060 RESID 27 (S): HA 4.386 4.386 4.203 0.183 RESID 27 (S): C 175.505 175.505 174.934 0.571 RESID 27 (S): CA 59.611 59.611 59.364 0.247 RESID 27 (S): CB 64.117 64.117 62.015 2.102 RESID 27 (S): H 8.046 8.046 8.767 -0.721 RESID 28 (G): N 111.049 111.049 104.564 6.485 RESID 28 (G): C 174.495 174.495 174.356 0.139 RESID 28 (G): CA 46.121 46.121 45.256 0.865 RESID 28 (G): H 8.304 8.304 8.450 -0.146 RESID 29 (A): N 121.693 121.693 119.939 1.754 RESID 29 (A): HA 4.349 4.349 3.996 0.353 RESID 29 (A): C 177.695 177.695 177.235 0.460 RESID 29 (A): CA 53.111 53.111 52.821 0.290 RESID 29 (A): CB 19.964 19.964 18.305 1.659 RESID 29 (A): H 7.941 7.941 7.849 0.092 RESID 30 (L): N 117.996 117.996 125.178 -7.182 RESID 30 (L): HA 4.182 4.182 4.100 0.082 RESID 30 (L): C 177.484 177.484 178.728 -1.244 RESID 30 (L): CA 57.970 57.970 57.482 0.488 RESID 30 (L): CB 42.422 42.422 41.964 0.458 RESID 30 (L): H 7.968 7.968 8.556 -0.588 RESID 31 (I): N 117.106 117.106 117.301 -0.195 RESID 31 (I): HA 3.939 3.939 4.288 -0.349 RESID 31 (I): C 174.998 174.998 176.285 -1.287 RESID 31 (I): CA 65.922 65.922 64.222 1.700 RESID 31 (I): CB 35.108 35.108 35.698 -0.590 RESID 31 (I): H 8.027 8.027 8.130 -0.103 RESID 32 (P): HA 4.284 4.284 4.397 -0.113 RESID 32 (P): C 178.663 178.663 177.743 0.920 RESID 32 (P): CA 65.993 65.993 65.848 0.145 RESID 32 (P): CB 31.056 31.056 30.732 0.324 RESID 33 (A): N 119.031 119.031 118.210 0.821 RESID 33 (A): HA 4.166 4.166 4.162 0.004 RESID 33 (A): C 178.942 178.942 178.956 -0.014 RESID 33 (A): CA 55.540 55.540 54.118 1.422 RESID 33 (A): CB 18.485 18.485 18.422 0.063 RESID 33 (A): H 7.580 7.580 8.340 -0.760 RESID 34 (I): N 117.923 117.923 117.854 0.069 RESID 34 (I): HA 3.699 3.699 3.811 -0.112 RESID 34 (I): C 177.833 177.833 176.770 1.063 RESID 34 (I): CA 65.112 65.112 63.834 1.278 RESID 34 (I): CB 37.351 37.351 38.101 -0.750 RESID 34 (I): H 8.234 8.234 7.756 0.478 RESID 35 (Y): N 118.746 118.746 118.031 0.715 RESID 35 (Y): HA 4.115 4.115 4.147 -0.032 RESID 35 (Y): C 178.044 178.044 178.352 -0.308 RESID 35 (Y): CA 61.758 61.758 62.042 -0.284 RESID 35 (Y): CB 38.015 38.015 38.537 -0.522 RESID 35 (Y): H 8.355 8.355 7.450 0.905 RESID 36 (M): N 117.813 117.813 118.374 -0.561 RESID 36 (M): HA 4.281 4.281 4.301 -0.020 RESID 36 (M): C 178.139 178.139 178.658 -0.519 RESID 36 (M): CA 58.482 58.482 59.432 -0.950 RESID 36 (M): CB 31.716 31.716 32.574 -0.858 RESID 36 (M): H 8.107 8.107 7.864 0.243 RESID 37 (L): N 120.311 120.311 119.105 1.206 RESID 37 (L): HA 4.075 4.075 4.136 -0.061 RESID 37 (L): C 178.399 178.399 177.649 0.750 RESID 37 (L): CA 58.470 58.470 57.457 1.013 RESID 37 (L): CB 41.953 41.953 41.038 0.915 RESID 37 (L): H 8.229 8.229 7.872 0.357 RESID 38 (V): N 118.080 118.080 115.900 2.180 RESID 38 (V): HA 3.525 3.525 4.153 -0.628 RESID 38 (V): C 178.139 178.139 175.514 2.625 RESID 38 (V): CA 67.152 67.152 62.428 4.724 RESID 38 (V): CB 31.450 31.450 33.661 -2.211 RESID 38 (V): H 8.363 8.363 7.514 0.849 RESID 39 (F): N 120.151 120.151 120.432 -0.281 RESID 39 (F): HA 4.223 4.223 4.697 -0.474 RESID 39 (F): C 178.544 178.544 175.196 3.348 RESID 39 (F): CA 61.326 61.326 58.393 2.933 RESID 39 (F): CB 38.916 38.916 41.720 -2.804 RESID 39 (F): H 8.306 8.306 8.209 0.097 RESID 40 (L): N 121.004 121.004 115.348 5.656 RESID 40 (L): HA 4.023 4.023 4.502 -0.479 RESID 40 (L): C 179.704 179.704 176.937 2.767 RESID 40 (L): CA 57.938 57.938 55.461 2.478 RESID 40 (L): CB 42.292 42.292 42.010 0.282 RESID 40 (L): H 8.567 8.567 7.514 1.053 RESID 41 (L): N 119.593 119.593 121.548 -1.955 RESID 41 (L): HA 4.061 4.061 4.097 -0.036 RESID 41 (L): C 178.966 178.966 177.906 1.060 RESID 41 (L): CA 57.696 57.696 57.070 0.626 RESID 41 (L): CB 41.792 41.792 42.074 -0.282 RESID 41 (L): H 8.503 8.503 8.045 0.458 RESID 42 (G): N 105.838 105.838 103.089 2.749 RESID 42 (G): C 175.587 175.587 174.209 1.378 RESID 42 (G): CA 46.570 46.570 44.753 1.817 RESID 42 (G): H 8.355 8.355 7.917 0.438 RESID 43 (T): N 112.333 112.333 114.123 -1.790 RESID 43 (T): HA 4.290 4.290 4.141 0.149 RESID 43 (T): C 175.765 175.765 175.577 0.188 RESID 43 (T): CA 63.680 63.680 63.670 0.010 RESID 43 (T): CB 69.626 69.626 68.849 0.777 RESID 43 (T): H 7.895 7.895 7.983 -0.088 RESID 44 (T): N 112.041 112.041 114.818 -2.777 RESID 44 (T): HA 4.388 4.388 4.302 0.086 RESID 44 (T): C 175.555 175.555 175.297 0.258 RESID 44 (T): CA 62.732 62.732 63.020 -0.288 RESID 44 (T): CB 70.240 70.240 69.367 0.873 RESID 44 (T): H 7.684 7.684 7.908 -0.224 RESID 45 (G): N 109.756 109.756 109.398 0.358 RESID 45 (G): C 174.948 174.948 173.698 1.250 RESID 45 (G): CA 46.352 46.352 45.220 1.132 RESID 45 (G): H 8.058 8.058 8.209 -0.151 RESID 46 (N): N 117.561 117.561 121.947 -4.386 RESID 46 (N): HA 4.845 4.845 4.587 0.258 RESID 46 (N): C 175.853 175.853 174.934 0.919 RESID 46 (N): CA 54.092 54.092 54.370 -0.278 RESID 46 (N): CB 39.513 39.513 37.011 2.502 RESID 46 (N): H 8.202 8.202 8.235 -0.033 RESID 47 (G): N 108.715 108.715 108.008 0.707 RESID 47 (G): C 174.431 174.431 174.434 -0.003 RESID 47 (G): CA 47.161 47.161 45.903 1.258 RESID 47 (G): H 8.600 8.600 8.423 0.177 RESID 48 (L): N 120.089 120.089 122.457 -2.368 RESID 48 (L): HA 4.319 4.319 4.705 -0.386 RESID 48 (L): C 179.243 179.243 178.097 1.146 RESID 48 (L): CA 57.316 57.316 55.839 1.477 RESID 48 (L): CB 41.838 41.838 42.858 -1.020 RESID 48 (L): H 8.003 8.003 7.968 0.035 RESID 49 (V): N 120.573 120.573 118.811 1.762 RESID 49 (V): HA 3.821 3.821 3.769 0.052 RESID 49 (V): C 177.520 177.520 177.654 -0.134 RESID 49 (V): CA 66.062 66.062 65.992 0.070 RESID 49 (V): CB 31.488 31.488 31.143 0.345 RESID 49 (V): H 7.910 7.910 7.606 0.304 RESID 50 (L): N 119.718 119.718 117.843 1.875 RESID 50 (L): HA 4.027 4.027 4.396 -0.369 RESID 50 (L): C 178.169 178.169 178.239 -0.070 RESID 50 (L): CA 58.052 58.052 56.862 1.190 RESID 50 (L): CB 41.741 41.741 41.283 0.458 RESID 50 (L): H 7.860 7.860 7.897 -0.037 RESID 51 (W): N 118.071 118.071 120.472 -2.401 RESID 51 (W): HA 4.542 4.542 4.525 0.017 RESID 51 (W): C 177.296 177.296 176.085 1.211 RESID 51 (W): CA 59.918 59.918 60.186 -0.268 RESID 51 (W): CB 29.975 29.975 29.135 0.840 RESID 51 (W): H 8.109 8.109 7.632 0.477 RESID 52 (T): N 113.243 113.243 113.699 -0.456 RESID 52 (T): HA 3.773 3.773 4.119 -0.346 RESID 52 (T): C 176.402 176.402 176.349 0.053 RESID 52 (T): CA 66.690 66.690 65.844 0.846 RESID 52 (T): CB 68.921 68.921 69.645 -0.724 RESID 52 (T): H 8.072 8.072 7.409 0.663 RESID 53 (V): N 120.307 120.307 122.147 -1.840 RESID 53 (V): HA 3.663 3.663 3.618 0.045 RESID 53 (V): C 177.362 177.362 177.375 -0.013 RESID 53 (V): CA 66.292 66.292 66.490 -0.198 RESID 53 (V): CB 31.717 31.717 31.528 0.189 RESID 53 (V): H 8.006 8.006 7.624 0.382 RESID 54 (F): N 119.041 119.041 115.217 3.824 RESID 54 (F): HA 4.228 4.228 4.213 0.015 RESID 54 (F): C 177.476 177.476 175.421 2.055 RESID 54 (F): CA 60.892 60.892 59.369 1.523 RESID 54 (F): CB 38.596 38.596 38.334 0.262 RESID 54 (F): H 8.143 8.143 7.636 0.507 RESID 55 (R): N 117.543 117.543 119.707 -2.164 RESID 55 (R): HA 3.863 3.863 3.565 0.298 RESID 55 (R): C 177.832 177.832 177.799 0.033 RESID 55 (R): CA 57.706 57.706 56.171 1.535 RESID 55 (R): CB 29.476 29.476 30.825 -1.349 RESID 55 (R): H 8.112 8.112 7.927 0.185 RESID 56 (K): N 118.390 118.390 120.222 -1.832 RESID 56 (K): HA 4.163 4.163 3.959 0.204 RESID 56 (K): C 177.400 177.400 178.381 -0.981 RESID 56 (K): CA 57.710 57.710 58.850 -1.140 RESID 56 (K): CB 32.779 32.779 32.032 0.747 RESID 56 (K): H 7.789 7.789 8.371 -0.582 RESID 57 (K): N 118.190 118.190 118.690 -0.500 RESID 57 (K): HA 4.259 4.259 4.480 -0.221 RESID 57 (K): C 176.791 176.791 177.052 -0.261 RESID 57 (K): CA 56.425 56.425 55.300 1.125 RESID 57 (K): CB 32.823 32.823 31.324 1.499 RESID 57 (K): H 7.821 7.821 7.391 0.430 RESID 58 (G): N 107.289 107.289 110.211 -2.922 RESID 58 (G): C 173.607 173.607 175.180 -1.573 RESID 58 (G): CA 45.474 45.474 46.642 -1.168 RESID 58 (G): H 7.927 7.927 8.264 -0.337 RESID 59 (H): N 116.847 116.847 118.936 -2.089 RESID 59 (H): HA 4.693 4.693 4.561 0.132 RESID 59 (H): C 174.153 174.153 175.440 -1.287 RESID 59 (H): CA 55.158 55.158 56.476 -1.318 RESID 59 (H): CB 28.915 28.915 31.071 -2.156 RESID 59 (H): H 8.120 8.120 8.322 -0.202 RESID 60 (H): N 118.028 118.028 120.103 -2.075 RESID 60 (H): HA 4.692 4.692 4.451 0.241 RESID 60 (H): C 173.987 173.987 174.675 -0.688 RESID 60 (H): CA 55.508 55.508 56.354 -0.846 RESID 60 (H): CB 28.825 28.825 29.089 -0.264 RESID 60 (H): H 8.328 8.328 8.531 -0.203 RESID 61 (H): N 118.101 118.101 122.229 -4.128 RESID 61 (H): HA 4.690 4.690 4.368 0.322 RESID 61 (H): C 174.032 174.032 174.894 -0.862 RESID 61 (H): CA 55.718 55.718 56.452 -0.734 RESID 61 (H): CB 28.895 28.895 30.487 -1.592 RESID 61 (H): H 8.351 8.351 8.313 0.038 RESID 62 (H): N 118.704 118.704 117.593 1.111 RESID 62 (H): HA 4.701 4.701 4.789 -0.088 RESID 62 (H): C 173.803 173.803 173.455 0.348 RESID 62 (H): CA 55.604 55.604 55.750 -0.146 RESID 62 (H): CB 29.163 29.163 31.359 -2.196 RESID 62 (H): H 8.381 8.381 8.785 -0.404 RESID 63 (H): N 118.853 118.853 121.628 -2.775 RESID 63 (H): HA 4.681 4.681 4.435 0.246 RESID 63 (H): C 173.576 173.576 174.825 -1.249 RESID 63 (H): CA 55.698 55.698 55.618 0.080 RESID 63 (H): CB 29.133 29.133 30.669 -1.536 RESID 63 (H): H 8.299 8.299 8.465 -0.166 N HA C CA CB H RESID 3 (E): -0.529 -0.103 -0.016 0.139 -0.880 -0.164 RESID 4 (G): 0.352 ----- 0.645 0.027 ----- 0.308 RESID 5 (G): -1.648 ----- 0.400 -0.351 ----- -0.172 RESID 6 (D): -3.458 0.402 0.271 0.804 -3.878 0.172 RESID 7 (F): -1.081 -0.322 -0.257 1.761 -0.589 0.630 RESID 8 (D): -0.670 -0.228 0.772 0.269 -1.573 -0.424 RESID 9 (N): -1.490 -0.134 1.261 1.233 0.257 -0.075 RESID 10 (Y): -1.847 0.337 -0.063 0.665 -0.188 0.002 RESID 11 (Y): -1.715 0.100 -1.165 -0.089 0.780 -0.497 RESID 12 (G): -2.327 ----- 0.476 0.454 ----- -0.867 RESID 13 (A): -4.139 -0.215 0.804 1.075 -0.399 -0.464 RESID 14 (D): -1.499 -0.049 0.478 -0.167 -0.101 -0.344 RESID 15 (N): -1.068 -0.070 0.468 0.061 -1.117 0.562 RESID 16 (Q): 0.670 0.354 1.581 0.114 1.931 -0.141 RESID 17 (S): 0.317 -0.077 0.388 0.731 0.049 0.133 RESID 18 (E): -5.857 -0.077 -0.738 0.696 -1.617 -0.485 RESID 19 (C): -7.922 -0.010 -0.183 -0.466 2.372 -0.652 RESID 20 (E): 2.835 -0.187 -0.111 -0.458 -1.758 0.487 RESID 21 (Y): -1.755 0.689 1.364 -0.550 0.621 -0.083 RESID 22 (T): 0.319 0.131 1.055 1.440 0.284 0.375 RESID 23 (D): 0.514 -0.123 -0.507 0.301 -2.331 0.505 RESID 24 (W): -2.494 0.151 -0.005 0.827 1.501 0.886 RESID 25 (K): -1.579 -0.338 1.349 0.386 1.824 -0.719 RESID 26 (S): -2.393 -0.103 1.324 0.020 -0.701 -0.530 RESID 27 (S): 0.060 0.183 0.571 0.247 2.102 -0.721 RESID 28 (G): 6.485 ----- 0.139 0.865 ----- -0.146 RESID 29 (A): 1.754 0.353 0.460 0.290 1.659 0.092 RESID 30 (L): -7.182 0.082 -1.244 0.488 0.458 -0.588 RESID 31 (I): -0.195 -0.349 -1.287 1.700 -0.590 -0.103 RESID 32 (P): ----- -0.113 0.920 0.145 0.324 ----- RESID 33 (A): 0.821 0.004 -0.014 1.422 0.063 -0.760 RESID 34 (I): 0.069 -0.112 1.063 1.278 -0.750 0.478 RESID 35 (Y): 0.715 -0.032 -0.308 -0.284 -0.522 0.905 RESID 36 (M): -0.561 -0.020 -0.519 -0.950 -0.858 0.243 RESID 37 (L): 1.206 -0.061 0.750 1.013 0.915 0.357 RESID 38 (V): 2.180 -0.628 2.625 4.724 -2.211 0.849 RESID 39 (F): -0.281 -0.474 3.348 2.933 -2.804 0.097 RESID 40 (L): 5.656 -0.479 2.767 2.478 0.282 1.053 RESID 41 (L): -1.955 -0.036 1.060 0.626 -0.282 0.458 RESID 42 (G): 2.749 ----- 1.378 1.817 ----- 0.438 RESID 43 (T): -1.790 0.149 0.188 0.010 0.777 -0.088 RESID 44 (T): -2.777 0.086 0.258 -0.288 0.873 -0.224 RESID 45 (G): 0.358 ----- 1.250 1.132 ----- -0.151 RESID 46 (N): -4.386 0.258 0.919 -0.278 2.502 -0.033 RESID 47 (G): 0.707 ----- -0.003 1.258 ----- 0.177 RESID 48 (L): -2.368 -0.386 1.146 1.477 -1.020 0.035 RESID 49 (V): 1.762 0.052 -0.134 0.070 0.345 0.304 RESID 50 (L): 1.875 -0.369 -0.070 1.190 0.458 -0.037 RESID 51 (W): -2.401 0.017 1.211 -0.268 0.840 0.477 RESID 52 (T): -0.456 -0.346 0.053 0.846 -0.724 0.663 RESID 53 (V): -1.840 0.045 -0.013 -0.198 0.189 0.382 RESID 54 (F): 3.824 0.015 2.055 1.523 0.262 0.507 RESID 55 (R): -2.164 0.298 0.033 1.535 -1.349 0.185 RESID 56 (K): -1.832 0.204 -0.981 -1.140 0.747 -0.582 RESID 57 (K): -0.500 -0.221 -0.261 1.125 1.499 0.430 RESID 58 (G): -2.922 ----- -1.573 -1.168 ----- -0.337 RESID 59 (H): -2.089 0.132 -1.287 -1.318 -2.156 -0.202 RESID 60 (H): -2.075 0.241 -0.688 -0.846 -0.264 -0.203 RESID 61 (H): -4.128 0.322 -0.862 -0.734 -1.592 0.038 RESID 62 (H): 1.111 -0.088 0.348 -0.146 -2.196 -0.404 RESID 63 (H): -2.775 0.246 -1.249 0.080 -1.536 -0.166 DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 61 Average Difference: 0.873 +/- 2.571 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 64 Average Difference: 0.009 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 62 Average Difference: -0.352 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 62 Average Difference: -0.507 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.363 ppm Count: 54 Average Difference: 0.190 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 61 Average Difference: -0.029 +/- 0.456 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 120.243 2.519 RESID 2 (E): HA 4.438 4.438 4.518 -0.080 RESID 2 (E): C 175.581 175.581 174.496 1.085 RESID 2 (E): CA 56.360 56.360 56.025 0.335 RESID 2 (E): CB 29.582 29.582 30.402 -0.820 RESID 2 (E): H 8.628 8.628 8.560 0.068 RESID 3 (E): N 121.071 121.071 121.858 -0.787 RESID 3 (E): HA 4.381 4.381 4.603 -0.222 RESID 3 (E): C 176.457 176.457 176.092 0.365 RESID 3 (E): CA 56.348 56.348 56.278 0.070 RESID 3 (E): CB 29.199 29.199 30.992 -1.793 RESID 3 (E): H 8.393 8.393 8.975 -0.582 RESID 4 (G): N 109.717 109.717 108.652 1.065 RESID 4 (G): C 174.677 174.677 174.320 0.357 RESID 4 (G): CA 45.641 45.641 45.428 0.213 RESID 4 (G): H 8.377 8.377 8.116 0.261 RESID 5 (G): N 108.373 108.373 108.605 -0.232 RESID 5 (G): C 174.047 174.047 172.543 1.504 RESID 5 (G): CA 45.572 45.572 44.522 1.050 RESID 5 (G): H 8.115 8.115 7.787 0.328 RESID 6 (D): N 118.996 118.996 120.178 -1.182 RESID 6 (D): HA 4.649 4.649 4.421 0.228 RESID 6 (D): C 175.903 175.903 174.567 1.336 RESID 6 (D): CA 54.045 54.045 53.865 0.180 RESID 6 (D): CB 39.344 39.344 40.984 -1.640 RESID 6 (D): H 8.166 8.166 8.429 -0.263 RESID 7 (F): N 119.750 119.750 118.970 0.780 RESID 7 (F): HA 4.550 4.550 4.574 -0.024 RESID 7 (F): C 175.919 175.919 176.078 -0.159 RESID 7 (F): CA 58.932 58.932 57.315 1.617 RESID 7 (F): CB 39.180 39.180 39.658 -0.478 RESID 7 (F): H 8.151 8.151 6.873 1.278 RESID 8 (D): N 118.526 118.526 120.842 -2.316 RESID 8 (D): HA 4.498 4.498 4.879 -0.381 RESID 8 (D): C 175.787 175.787 175.092 0.695 RESID 8 (D): CA 54.635 54.635 54.119 0.516 RESID 8 (D): CB 39.203 39.203 40.874 -1.671 RESID 8 (D): H 8.161 8.161 8.525 -0.364 RESID 9 (N): N 117.291 117.291 118.933 -1.642 RESID 9 (N): HA 4.571 4.571 4.827 -0.256 RESID 9 (N): C 175.142 175.142 174.437 0.705 RESID 9 (N): CA 53.934 53.934 52.860 1.074 RESID 9 (N): CB 38.792 38.792 39.051 -0.259 RESID 9 (N): H 8.013 8.013 8.092 -0.079 RESID 10 (Y): N 119.112 119.112 120.569 -1.457 RESID 10 (Y): HA 4.446 4.446 4.249 0.197 RESID 10 (Y): C 175.513 175.513 175.897 -0.384 RESID 10 (Y): CA 58.974 58.974 58.525 0.449 RESID 10 (Y): CB 38.883 38.883 38.987 -0.104 RESID 10 (Y): H 7.848 7.848 7.993 -0.145 RESID 11 (Y): N 119.438 119.438 121.349 -1.911 RESID 11 (Y): HA 4.507 4.507 4.326 0.181 RESID 11 (Y): C 175.939 175.939 176.505 -0.566 RESID 11 (Y): CA 58.297 58.297 59.264 -0.967 RESID 11 (Y): CB 38.967 38.967 38.147 0.820 RESID 11 (Y): H 7.849 7.849 8.480 -0.631 RESID 12 (G): N 109.685 109.685 112.850 -3.165 RESID 12 (G): C 174.099 174.099 173.403 0.696 RESID 12 (G): CA 45.545 45.545 45.274 0.271 RESID 12 (G): H 7.792 7.792 8.186 -0.394 RESID 13 (A): N 123.072 123.072 124.146 -1.074 RESID 13 (A): HA 4.275 4.275 4.413 -0.138 RESID 13 (A): C 177.669 177.669 176.759 0.910 RESID 13 (A): CA 52.970 52.970 51.975 0.995 RESID 13 (A): CB 19.290 19.290 19.776 -0.486 RESID 13 (A): H 7.880 7.880 8.090 -0.210 RESID 14 (D): N 117.540 117.540 119.681 -2.141 RESID 14 (D): HA 4.649 4.649 4.583 0.066 RESID 14 (D): C 175.649 175.649 176.379 -0.730 RESID 14 (D): CA 53.964 53.964 53.216 0.748 RESID 14 (D): CB 39.683 39.683 38.652 1.031 RESID 14 (D): H 8.281 8.281 8.829 -0.548 RESID 15 (N): N 118.400 118.400 117.464 0.936 RESID 15 (N): HA 4.686 4.686 4.732 -0.046 RESID 15 (N): C 175.351 175.351 176.803 -1.452 RESID 15 (N): CA 53.608 53.608 53.949 -0.341 RESID 15 (N): CB 38.942 38.942 38.654 0.288 RESID 15 (N): H 8.137 8.137 8.007 0.130 RESID 16 (Q): N 120.072 120.072 117.316 2.756 RESID 16 (Q): HA 4.360 4.360 4.186 0.174 RESID 16 (Q): C 176.206 176.206 175.671 0.535 RESID 16 (Q): CA 56.402 56.402 55.776 0.626 RESID 16 (Q): CB 29.169 29.169 28.106 1.063 RESID 16 (Q): H 8.284 8.284 8.003 0.281 RESID 17 (S): N 116.112 116.112 116.021 0.091 RESID 17 (S): HA 4.440 4.440 4.216 0.224 RESID 17 (S): C 174.568 174.568 174.124 0.444 RESID 17 (S): CA 58.911 58.911 59.585 -0.674 RESID 17 (S): CB 63.897 63.897 62.826 1.071 RESID 17 (S): H 8.211 8.211 7.872 0.339 RESID 18 (E): N 121.378 121.378 126.430 -5.052 RESID 18 (E): HA 4.379 4.379 4.550 -0.171 RESID 18 (E): C 175.934 175.934 174.707 1.227 RESID 18 (E): CA 56.406 56.406 56.459 -0.053 RESID 18 (E): CB 29.133 29.133 30.929 -1.796 RESID 18 (E): H 8.262 8.262 8.642 -0.380 RESID 19 (C): N 119.418 119.418 120.099 -0.681 RESID 19 (C): HA 4.444 4.444 4.669 -0.225 RESID 19 (C): C 174.568 174.568 174.585 -0.017 RESID 19 (C): CA 58.839 58.839 58.933 -0.094 RESID 19 (C): CB 27.973 27.973 30.569 -2.595 RESID 19 (C): H 8.182 8.182 7.774 0.408 RESID 20 (E): N 122.737 122.737 118.045 4.692 RESID 20 (E): HA 4.307 4.307 4.097 0.210 RESID 20 (E): C 176.083 176.083 174.536 1.547 RESID 20 (E): CA 56.540 56.540 57.740 -1.200 RESID 20 (E): CB 28.866 28.866 28.904 -0.038 RESID 20 (E): H 8.303 8.303 8.768 -0.465 RESID 21 (Y): N 119.549 119.549 116.933 2.616 RESID 21 (Y): HA 4.474 4.474 4.532 -0.058 RESID 21 (Y): C 175.826 175.826 175.432 0.394 RESID 21 (Y): CA 58.671 58.671 59.343 -0.672 RESID 21 (Y): CB 38.589 38.589 38.835 -0.246 RESID 21 (Y): H 7.888 7.888 7.985 -0.097 RESID 22 (T): N 112.218 112.218 113.228 -1.010 RESID 22 (T): HA 4.163 4.163 4.191 -0.028 RESID 22 (T): C 174.737 174.737 174.807 -0.070 RESID 22 (T): CA 62.778 62.778 63.910 -1.132 RESID 22 (T): CB 69.531 69.531 69.367 0.164 RESID 22 (T): H 7.683 7.683 7.915 -0.232 RESID 23 (D): N 121.090 121.090 121.203 -0.113 RESID 23 (D): HA 4.711 4.711 4.616 0.095 RESID 23 (D): C 176.279 176.279 176.720 -0.441 RESID 23 (D): CA 54.110 54.110 54.222 -0.112 RESID 23 (D): CB 39.338 39.338 40.723 -1.385 RESID 23 (D): H 8.059 8.059 8.226 -0.167 RESID 24 (W): N 121.546 121.546 121.137 0.409 RESID 24 (W): HA 4.486 4.486 4.473 0.013 RESID 24 (W): C 177.051 177.051 175.654 1.397 RESID 24 (W): CA 58.828 58.828 55.914 2.913 RESID 24 (W): CB 29.068 29.068 28.166 0.902 RESID 24 (W): H 7.888 7.888 7.918 -0.030 RESID 25 (K): N 120.106 120.106 121.287 -1.181 RESID 25 (K): HA 3.990 3.990 3.737 0.253 RESID 25 (K): C 176.764 176.764 175.362 1.402 RESID 25 (K): CA 57.722 57.722 57.193 0.529 RESID 25 (K): CB 32.301 32.301 29.611 2.689 RESID 25 (K): H 7.620 7.620 8.462 -0.842 RESID 26 (S): N 114.114 114.114 113.937 0.177 RESID 26 (S): HA 4.471 4.471 4.074 0.397 RESID 26 (S): C 175.124 175.124 174.389 0.735 RESID 26 (S): CA 58.757 58.757 59.476 -0.719 RESID 26 (S): CB 63.812 63.812 63.927 -0.115 RESID 26 (S): H 7.796 7.796 7.988 -0.192 RESID 27 (S): N 116.655 116.655 112.545 4.110 RESID 27 (S): HA 4.386 4.386 4.372 0.014 RESID 27 (S): C 175.505 175.505 174.232 1.273 RESID 27 (S): CA 59.611 59.611 59.160 0.451 RESID 27 (S): CB 64.117 64.117 63.472 0.645 RESID 27 (S): H 8.046 8.046 8.149 -0.103 RESID 28 (G): N 111.049 111.049 108.860 2.189 RESID 28 (G): C 174.495 174.495 173.600 0.895 RESID 28 (G): CA 46.121 46.121 45.743 0.378 RESID 28 (G): H 8.304 8.304 8.249 0.055 RESID 29 (A): N 121.693 121.693 119.511 2.182 RESID 29 (A): HA 4.349 4.349 3.920 0.429 RESID 29 (A): C 177.695 177.695 176.590 1.105 RESID 29 (A): CA 53.111 53.111 52.840 0.271 RESID 29 (A): CB 19.964 19.964 17.352 2.612 RESID 29 (A): H 7.941 7.941 8.043 -0.102 RESID 30 (L): N 117.996 117.996 117.421 0.575 RESID 30 (L): HA 4.182 4.182 4.480 -0.298 RESID 30 (L): C 177.484 177.484 178.011 -0.527 RESID 30 (L): CA 57.970 57.970 55.235 2.735 RESID 30 (L): CB 42.422 42.422 42.581 -0.159 RESID 30 (L): H 7.968 7.968 7.949 0.019 RESID 31 (I): N 117.106 117.106 119.794 -2.688 RESID 31 (I): HA 3.939 3.939 4.283 -0.344 RESID 31 (I): C 174.998 174.998 175.161 -0.163 RESID 31 (I): CA 65.922 65.922 64.322 1.600 RESID 31 (I): CB 35.108 35.108 35.635 -0.527 RESID 31 (I): H 8.027 8.027 8.066 -0.039 RESID 32 (P): HA 4.284 4.284 4.335 -0.051 RESID 32 (P): C 178.663 178.663 178.067 0.596 RESID 32 (P): CA 65.993 65.993 65.518 0.475 RESID 32 (P): CB 31.056 31.056 30.806 0.250 RESID 33 (A): N 119.031 119.031 118.229 0.802 RESID 33 (A): HA 4.166 4.166 4.168 -0.002 RESID 33 (A): C 178.942 178.942 179.829 -0.887 RESID 33 (A): CA 55.540 55.540 54.763 0.777 RESID 33 (A): CB 18.485 18.485 18.599 -0.114 RESID 33 (A): H 7.580 7.580 8.268 -0.688 RESID 34 (I): N 117.923 117.923 118.431 -0.508 RESID 34 (I): HA 3.699 3.699 3.981 -0.282 RESID 34 (I): C 177.833 177.833 177.255 0.578 RESID 34 (I): CA 65.112 65.112 62.271 2.841 RESID 34 (I): CB 37.351 37.351 37.949 -0.598 RESID 34 (I): H 8.234 8.234 7.562 0.671 RESID 35 (Y): N 118.746 118.746 120.990 -2.244 RESID 35 (Y): HA 4.115 4.115 4.141 -0.026 RESID 35 (Y): C 178.044 178.044 176.992 1.052 RESID 35 (Y): CA 61.758 61.758 61.967 -0.209 RESID 35 (Y): CB 38.015 38.015 38.665 -0.650 RESID 35 (Y): H 8.355 8.355 7.903 0.452 RESID 36 (M): N 117.813 117.813 117.506 0.307 RESID 36 (M): HA 4.281 4.281 4.371 -0.090 RESID 36 (M): C 178.139 178.139 178.425 -0.286 RESID 36 (M): CA 58.482 58.482 58.472 0.010 RESID 36 (M): CB 31.716 31.716 32.870 -1.154 RESID 36 (M): H 8.107 8.107 7.893 0.214 RESID 37 (L): N 120.311 120.311 120.632 -0.321 RESID 37 (L): HA 4.075 4.075 4.075 -0.000 RESID 37 (L): C 178.399 178.399 178.211 0.188 RESID 37 (L): CA 58.470 58.470 57.588 0.882 RESID 37 (L): CB 41.953 41.953 42.025 -0.072 RESID 37 (L): H 8.229 8.229 7.691 0.538 RESID 38 (V): N 118.080 118.080 115.617 2.463 RESID 38 (V): HA 3.525 3.525 3.952 -0.427 RESID 38 (V): C 178.139 178.139 176.218 1.921 RESID 38 (V): CA 67.152 67.152 64.578 2.574 RESID 38 (V): CB 31.450 31.450 31.878 -0.428 RESID 38 (V): H 8.363 8.363 7.524 0.839 RESID 39 (F): N 120.151 120.151 120.608 -0.457 RESID 39 (F): HA 4.223 4.223 4.648 -0.425 RESID 39 (F): C 178.544 178.544 175.195 3.349 RESID 39 (F): CA 61.326 61.326 58.832 2.494 RESID 39 (F): CB 38.916 38.916 40.732 -1.816 RESID 39 (F): H 8.306 8.306 8.198 0.108 RESID 40 (L): N 121.004 121.004 113.755 7.249 RESID 40 (L): HA 4.023 4.023 4.699 -0.676 RESID 40 (L): C 179.704 179.704 176.976 2.728 RESID 40 (L): CA 57.938 57.938 55.229 2.709 RESID 40 (L): CB 42.292 42.292 42.287 0.005 RESID 40 (L): H 8.567 8.567 7.462 1.105 RESID 41 (L): N 119.593 119.593 122.962 -3.369 RESID 41 (L): HA 4.061 4.061 3.973 0.088 RESID 41 (L): C 178.966 178.966 177.353 1.613 RESID 41 (L): CA 57.696 57.696 57.455 0.241 RESID 41 (L): CB 41.792 41.792 42.201 -0.409 RESID 41 (L): H 8.503 8.503 7.534 0.969 RESID 42 (G): N 105.838 105.838 100.898 4.940 RESID 42 (G): C 175.587 175.587 174.249 1.338 RESID 42 (G): CA 46.570 46.570 44.933 1.637 RESID 42 (G): H 8.355 8.355 7.548 0.807 RESID 43 (T): N 112.333 112.333 115.234 -2.901 RESID 43 (T): HA 4.290 4.290 4.373 -0.083 RESID 43 (T): C 175.765 175.765 175.436 0.329 RESID 43 (T): CA 63.680 63.680 62.978 0.702 RESID 43 (T): CB 69.626 69.626 69.369 0.257 RESID 43 (T): H 7.895 7.895 8.220 -0.325 RESID 44 (T): N 112.041 112.041 114.659 -2.618 RESID 44 (T): HA 4.388 4.388 4.307 0.081 RESID 44 (T): C 175.555 175.555 175.786 -0.231 RESID 44 (T): CA 62.732 62.732 62.673 0.059 RESID 44 (T): CB 70.240 70.240 69.338 0.902 RESID 44 (T): H 7.684 7.684 7.751 -0.067 RESID 45 (G): N 109.756 109.756 111.087 -1.331 RESID 45 (G): C 174.948 174.948 173.686 1.262 RESID 45 (G): CA 46.352 46.352 44.553 1.799 RESID 45 (G): H 8.058 8.058 8.476 -0.418 RESID 46 (N): N 117.561 117.561 117.930 -0.369 RESID 46 (N): HA 4.845 4.845 4.421 0.424 RESID 46 (N): C 175.853 175.853 175.486 0.367 RESID 46 (N): CA 54.092 54.092 53.138 0.954 RESID 46 (N): CB 39.513 39.513 38.380 1.133 RESID 46 (N): H 8.202 8.202 8.434 -0.232 RESID 47 (G): N 108.715 108.715 107.101 1.614 RESID 47 (G): C 174.431 174.431 174.581 -0.150 RESID 47 (G): CA 47.161 47.161 45.446 1.715 RESID 47 (G): H 8.600 8.600 8.474 0.126 RESID 48 (L): N 120.089 120.089 120.911 -0.822 RESID 48 (L): HA 4.319 4.319 4.791 -0.472 RESID 48 (L): C 179.243 179.243 178.035 1.208 RESID 48 (L): CA 57.316 57.316 55.984 1.331 RESID 48 (L): CB 41.838 41.838 41.984 -0.146 RESID 48 (L): H 8.003 8.003 7.578 0.425 RESID 49 (V): N 120.573 120.573 118.609 1.964 RESID 49 (V): HA 3.821 3.821 3.891 -0.070 RESID 49 (V): C 177.520 177.520 178.168 -0.648 RESID 49 (V): CA 66.062 66.062 66.067 -0.005 RESID 49 (V): CB 31.488 31.488 30.851 0.637 RESID 49 (V): H 7.910 7.910 8.238 -0.328 RESID 50 (L): N 119.718 119.718 119.107 0.611 RESID 50 (L): HA 4.027 4.027 4.332 -0.305 RESID 50 (L): C 178.169 178.169 178.772 -0.603 RESID 50 (L): CA 58.052 58.052 57.714 0.338 RESID 50 (L): CB 41.741 41.741 41.396 0.345 RESID 50 (L): H 7.860 7.860 8.021 -0.161 RESID 51 (W): N 118.071 118.071 121.512 -3.441 RESID 51 (W): HA 4.542 4.542 4.336 0.206 RESID 51 (W): C 177.296 177.296 177.787 -0.491 RESID 51 (W): CA 59.918 59.918 60.251 -0.333 RESID 51 (W): CB 29.975 29.975 28.562 1.413 RESID 51 (W): H 8.109 8.109 8.148 -0.039 RESID 52 (T): N 113.243 113.243 116.389 -3.146 RESID 52 (T): HA 3.773 3.773 3.474 0.299 RESID 52 (T): C 176.402 176.402 176.086 0.316 RESID 52 (T): CA 66.690 66.690 67.073 -0.383 RESID 52 (T): CB 68.921 68.921 68.236 0.685 RESID 52 (T): H 8.072 8.072 7.559 0.513 RESID 53 (V): N 120.307 120.307 122.224 -1.917 RESID 53 (V): HA 3.663 3.663 3.661 0.002 RESID 53 (V): C 177.362 177.362 177.808 -0.446 RESID 53 (V): CA 66.292 66.292 66.150 0.142 RESID 53 (V): CB 31.717 31.717 31.341 0.376 RESID 53 (V): H 8.006 8.006 7.275 0.731 RESID 54 (F): N 119.041 119.041 118.138 0.903 RESID 54 (F): HA 4.228 4.228 4.147 0.081 RESID 54 (F): C 177.476 177.476 176.830 0.646 RESID 54 (F): CA 60.892 60.892 61.571 -0.679 RESID 54 (F): CB 38.596 38.596 39.042 -0.446 RESID 54 (F): H 8.143 8.143 7.945 0.198 RESID 55 (R): N 117.543 117.543 118.837 -1.294 RESID 55 (R): HA 3.863 3.863 3.737 0.126 RESID 55 (R): C 177.832 177.832 178.406 -0.574 RESID 55 (R): CA 57.706 57.706 58.386 -0.680 RESID 55 (R): CB 29.476 29.476 29.870 -0.394 RESID 55 (R): H 8.112 8.112 7.261 0.851 RESID 56 (K): N 118.390 118.390 118.591 -0.201 RESID 56 (K): HA 4.163 4.163 3.956 0.207 RESID 56 (K): C 177.400 177.400 179.305 -1.905 RESID 56 (K): CA 57.710 57.710 58.892 -1.182 RESID 56 (K): CB 32.779 32.779 32.235 0.544 RESID 56 (K): H 7.789 7.789 7.980 -0.191 RESID 57 (K): N 118.190 118.190 120.442 -2.252 RESID 57 (K): HA 4.259 4.259 4.144 0.115 RESID 57 (K): C 176.791 176.791 176.604 0.187 RESID 57 (K): CA 56.425 56.425 55.757 0.668 RESID 57 (K): CB 32.823 32.823 30.589 2.234 RESID 57 (K): H 7.821 7.821 7.569 0.252 RESID 58 (G): N 107.289 107.289 108.156 -0.867 RESID 58 (G): C 173.607 173.607 174.229 -0.622 RESID 58 (G): CA 45.474 45.474 44.951 0.523 RESID 58 (G): H 7.927 7.927 8.328 -0.401 RESID 59 (H): N 116.847 116.847 117.022 -0.175 RESID 59 (H): HA 4.693 4.693 4.846 -0.153 RESID 59 (H): C 174.153 174.153 175.089 -0.936 RESID 59 (H): CA 55.158 55.158 56.145 -0.987 RESID 59 (H): CB 28.915 28.915 31.350 -2.435 RESID 59 (H): H 8.120 8.120 8.467 -0.347 RESID 60 (H): N 118.028 118.028 118.403 -0.375 RESID 60 (H): HA 4.692 4.692 4.846 -0.154 RESID 60 (H): C 173.987 173.987 174.085 -0.098 RESID 60 (H): CA 55.508 55.508 56.070 -0.562 RESID 60 (H): CB 28.825 28.825 31.182 -2.357 RESID 60 (H): H 8.328 8.328 8.156 0.172 RESID 61 (H): N 118.101 118.101 119.218 -1.117 RESID 61 (H): HA 4.690 4.690 4.435 0.255 RESID 61 (H): C 174.032 174.032 173.791 0.241 RESID 61 (H): CA 55.718 55.718 56.843 -1.125 RESID 61 (H): CB 28.895 28.895 29.336 -0.441 RESID 61 (H): H 8.351 8.351 8.303 0.048 RESID 62 (H): N 118.704 118.704 123.607 -4.903 RESID 62 (H): HA 4.701 4.701 4.607 0.094 RESID 62 (H): C 173.803 173.803 174.122 -0.319 RESID 62 (H): CA 55.604 55.604 55.395 0.209 RESID 62 (H): CB 29.163 29.163 30.470 -1.307 RESID 62 (H): H 8.381 8.381 8.508 -0.127 RESID 63 (H): N 118.853 118.853 121.843 -2.990 RESID 63 (H): HA 4.681 4.681 4.522 0.159 RESID 63 (H): C 173.576 173.576 176.520 -2.944 RESID 63 (H): CA 55.698 55.698 57.015 -1.317 RESID 63 (H): CB 29.133 29.133 30.745 -1.612 RESID 63 (H): H 8.299 8.299 8.461 -0.162 N HA C CA CB H RESID 3 (E): -0.787 -0.222 0.365 0.070 -1.793 -0.582 RESID 4 (G): 1.065 ----- 0.357 0.213 ----- 0.261 RESID 5 (G): -0.232 ----- 1.504 1.050 ----- 0.328 RESID 6 (D): -1.182 0.228 1.336 0.180 -1.640 -0.263 RESID 7 (F): 0.780 -0.024 -0.159 1.617 -0.478 1.278 RESID 8 (D): -2.316 -0.381 0.695 0.516 -1.671 -0.364 RESID 9 (N): -1.642 -0.256 0.705 1.074 -0.259 -0.079 RESID 10 (Y): -1.457 0.197 -0.384 0.449 -0.104 -0.145 RESID 11 (Y): -1.911 0.181 -0.566 -0.967 0.820 -0.631 RESID 12 (G): -3.165 ----- 0.696 0.271 ----- -0.394 RESID 13 (A): -1.074 -0.138 0.910 0.995 -0.486 -0.210 RESID 14 (D): -2.141 0.066 -0.730 0.748 1.031 -0.548 RESID 15 (N): 0.936 -0.046 -1.452 -0.341 0.288 0.130 RESID 16 (Q): 2.756 0.174 0.535 0.626 1.063 0.281 RESID 17 (S): 0.091 0.224 0.444 -0.674 1.071 0.339 RESID 18 (E): -5.052 -0.171 1.227 -0.053 -1.796 -0.380 RESID 19 (C): -0.681 -0.225 -0.017 -0.094 -2.595 0.408 RESID 20 (E): 4.692 0.210 1.547 -1.200 -0.038 -0.465 RESID 21 (Y): 2.616 -0.058 0.394 -0.672 -0.246 -0.097 RESID 22 (T): -1.010 -0.028 -0.070 -1.132 0.164 -0.232 RESID 23 (D): -0.113 0.095 -0.441 -0.112 -1.385 -0.167 RESID 24 (W): 0.409 0.013 1.397 2.913 0.902 -0.030 RESID 25 (K): -1.181 0.253 1.402 0.529 2.689 -0.842 RESID 26 (S): 0.177 0.397 0.735 -0.719 -0.115 -0.192 RESID 27 (S): 4.110 0.014 1.273 0.451 0.645 -0.103 RESID 28 (G): 2.189 ----- 0.895 0.378 ----- 0.055 RESID 29 (A): 2.182 0.429 1.105 0.271 2.612 -0.102 RESID 30 (L): 0.575 -0.298 -0.527 2.735 -0.159 0.019 RESID 31 (I): -2.688 -0.344 -0.163 1.600 -0.527 -0.039 RESID 32 (P): ----- -0.051 0.596 0.475 0.250 ----- RESID 33 (A): 0.802 -0.002 -0.887 0.777 -0.114 -0.688 RESID 34 (I): -0.508 -0.282 0.578 2.841 -0.598 0.671 RESID 35 (Y): -2.244 -0.026 1.052 -0.209 -0.650 0.452 RESID 36 (M): 0.307 -0.090 -0.286 0.010 -1.154 0.214 RESID 37 (L): -0.321 -0.000 0.188 0.882 -0.072 0.538 RESID 38 (V): 2.463 -0.427 1.921 2.574 -0.428 0.839 RESID 39 (F): -0.457 -0.425 3.349 2.494 -1.816 0.108 RESID 40 (L): 7.249 -0.676 2.728 2.709 0.005 1.105 RESID 41 (L): -3.369 0.088 1.613 0.241 -0.409 0.969 RESID 42 (G): 4.940 ----- 1.338 1.637 ----- 0.807 RESID 43 (T): -2.901 -0.083 0.329 0.702 0.257 -0.325 RESID 44 (T): -2.618 0.081 -0.231 0.059 0.902 -0.067 RESID 45 (G): -1.331 ----- 1.262 1.799 ----- -0.418 RESID 46 (N): -0.369 0.424 0.367 0.954 1.133 -0.232 RESID 47 (G): 1.614 ----- -0.150 1.715 ----- 0.126 RESID 48 (L): -0.822 -0.472 1.208 1.331 -0.146 0.425 RESID 49 (V): 1.964 -0.070 -0.648 -0.005 0.637 -0.328 RESID 50 (L): 0.611 -0.305 -0.603 0.338 0.345 -0.161 RESID 51 (W): -3.441 0.206 -0.491 -0.333 1.413 -0.039 RESID 52 (T): -3.146 0.299 0.316 -0.383 0.685 0.513 RESID 53 (V): -1.917 0.002 -0.446 0.142 0.376 0.731 RESID 54 (F): 0.903 0.081 0.646 -0.679 -0.446 0.198 RESID 55 (R): -1.294 0.126 -0.574 -0.680 -0.394 0.851 RESID 56 (K): -0.201 0.207 -1.905 -1.182 0.544 -0.191 RESID 57 (K): -2.252 0.115 0.187 0.668 2.234 0.252 RESID 58 (G): -0.867 ----- -0.622 0.523 ----- -0.401 RESID 59 (H): -0.175 -0.153 -0.936 -0.987 -2.435 -0.347 RESID 60 (H): -0.375 -0.154 -0.098 -0.562 -2.357 0.172 RESID 61 (H): -1.117 0.255 0.241 -1.125 -0.441 0.048 RESID 62 (H): -4.903 0.094 -0.319 0.209 -1.307 -0.127 RESID 63 (H): -2.990 0.159 -2.944 -1.317 -1.612 -0.162 DATA CS_STAT_INFO N RMS: 2.337 ppm Count: 61 Average Difference: 0.300 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 64 Average Difference: 0.007 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 1.083 ppm Count: 62 Average Difference: -0.337 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 62 Average Difference: -0.430 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 54 Average Difference: 0.156 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 61 Average Difference: -0.047 +/- 0.455 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 123.174 -0.412 RESID 2 (E): HA 4.438 4.438 4.598 -0.160 RESID 2 (E): C 175.581 175.581 175.196 0.385 RESID 2 (E): CA 56.360 56.360 56.891 -0.531 RESID 2 (E): CB 29.582 29.582 30.402 -0.820 RESID 2 (E): H 8.628 8.628 8.699 -0.071 RESID 3 (E): N 121.071 121.071 121.478 -0.407 RESID 3 (E): HA 4.381 4.381 4.528 -0.147 RESID 3 (E): C 176.457 176.457 176.375 0.082 RESID 3 (E): CA 56.348 56.348 56.225 0.123 RESID 3 (E): CB 29.199 29.199 29.977 -0.778 RESID 3 (E): H 8.393 8.393 8.671 -0.278 RESID 4 (G): N 109.717 109.717 108.237 1.480 RESID 4 (G): C 174.677 174.677 174.575 0.102 RESID 4 (G): CA 45.641 45.641 44.458 1.183 RESID 4 (G): H 8.377 8.377 8.269 0.108 RESID 5 (G): N 108.373 108.373 109.187 -0.814 RESID 5 (G): C 174.047 174.047 173.918 0.129 RESID 5 (G): CA 45.572 45.572 44.315 1.257 RESID 5 (G): H 8.115 8.115 8.143 -0.028 RESID 6 (D): N 118.996 118.996 120.525 -1.529 RESID 6 (D): HA 4.649 4.649 4.167 0.482 RESID 6 (D): C 175.903 175.903 175.914 -0.011 RESID 6 (D): CA 54.045 54.045 54.174 -0.129 RESID 6 (D): CB 39.344 39.344 41.053 -1.709 RESID 6 (D): H 8.166 8.166 7.841 0.325 RESID 7 (F): N 119.750 119.750 126.028 -6.278 RESID 7 (F): HA 4.550 4.550 4.288 0.262 RESID 7 (F): C 175.919 175.919 175.056 0.863 RESID 7 (F): CA 58.932 58.932 57.629 1.303 RESID 7 (F): CB 39.180 39.180 38.292 0.888 RESID 7 (F): H 8.151 8.151 8.526 -0.375 RESID 8 (D): N 118.526 118.526 120.660 -2.134 RESID 8 (D): HA 4.498 4.498 4.136 0.362 RESID 8 (D): C 175.787 175.787 175.043 0.744 RESID 8 (D): CA 54.635 54.635 54.892 -0.257 RESID 8 (D): CB 39.203 39.203 40.020 -0.817 RESID 8 (D): H 8.161 8.161 8.397 -0.236 RESID 9 (N): N 117.291 117.291 116.754 0.537 RESID 9 (N): HA 4.571 4.571 4.730 -0.159 RESID 9 (N): C 175.142 175.142 174.069 1.073 RESID 9 (N): CA 53.934 53.934 51.987 1.947 RESID 9 (N): CB 38.792 38.792 38.835 -0.043 RESID 9 (N): H 8.013 8.013 7.783 0.230 RESID 10 (Y): N 119.112 119.112 119.448 -0.336 RESID 10 (Y): HA 4.446 4.446 4.242 0.204 RESID 10 (Y): C 175.513 175.513 176.170 -0.657 RESID 10 (Y): CA 58.974 58.974 58.757 0.217 RESID 10 (Y): CB 38.883 38.883 38.131 0.752 RESID 10 (Y): H 7.848 7.848 7.645 0.203 RESID 11 (Y): N 119.438 119.438 125.337 -5.899 RESID 11 (Y): HA 4.507 4.507 4.288 0.219 RESID 11 (Y): C 175.939 175.939 177.282 -1.343 RESID 11 (Y): CA 58.297 58.297 59.153 -0.856 RESID 11 (Y): CB 38.967 38.967 38.916 0.050 RESID 11 (Y): H 7.849 7.849 8.499 -0.650 RESID 12 (G): N 109.685 109.685 107.727 1.958 RESID 12 (G): C 174.099 174.099 174.147 -0.048 RESID 12 (G): CA 45.545 45.545 44.359 1.186 RESID 12 (G): H 7.792 7.792 8.501 -0.709 RESID 13 (A): N 123.072 123.072 127.620 -4.548 RESID 13 (A): HA 4.275 4.275 4.268 0.007 RESID 13 (A): C 177.669 177.669 177.309 0.360 RESID 13 (A): CA 52.970 52.970 52.040 0.930 RESID 13 (A): CB 19.290 19.290 18.391 0.899 RESID 13 (A): H 7.880 7.880 8.439 -0.559 RESID 14 (D): N 117.540 117.540 122.296 -4.756 RESID 14 (D): HA 4.649 4.649 4.647 0.002 RESID 14 (D): C 175.649 175.649 175.000 0.649 RESID 14 (D): CA 53.964 53.964 53.892 0.072 RESID 14 (D): CB 39.683 39.683 39.439 0.244 RESID 14 (D): H 8.281 8.281 8.335 -0.054 RESID 15 (N): N 118.400 118.400 118.024 0.376 RESID 15 (N): HA 4.686 4.686 4.729 -0.043 RESID 15 (N): C 175.351 175.351 175.866 -0.515 RESID 15 (N): CA 53.608 53.608 52.967 0.641 RESID 15 (N): CB 38.942 38.942 39.196 -0.254 RESID 15 (N): H 8.137 8.137 7.650 0.487 RESID 16 (Q): N 120.072 120.072 119.276 0.796 RESID 16 (Q): HA 4.360 4.360 4.063 0.297 RESID 16 (Q): C 176.206 176.206 176.525 -0.319 RESID 16 (Q): CA 56.402 56.402 56.943 -0.541 RESID 16 (Q): CB 29.169 29.169 27.488 1.681 RESID 16 (Q): H 8.284 8.284 8.225 0.059 RESID 17 (S): N 116.112 116.112 116.200 -0.088 RESID 17 (S): HA 4.440 4.440 4.316 0.124 RESID 17 (S): C 174.568 174.568 175.010 -0.442 RESID 17 (S): CA 58.911 58.911 58.750 0.161 RESID 17 (S): CB 63.897 63.897 63.589 0.308 RESID 17 (S): H 8.211 8.211 7.754 0.457 RESID 18 (E): N 121.378 121.378 120.909 0.469 RESID 18 (E): HA 4.379 4.379 4.061 0.318 RESID 18 (E): C 175.934 175.934 176.389 -0.455 RESID 18 (E): CA 56.406 56.406 57.057 -0.651 RESID 18 (E): CB 29.133 29.133 29.105 0.028 RESID 18 (E): H 8.262 8.262 8.732 -0.470 RESID 19 (C): N 119.418 119.418 119.613 -0.195 RESID 19 (C): HA 4.444 4.444 4.195 0.249 RESID 19 (C): C 174.568 174.568 175.848 -1.280 RESID 19 (C): CA 58.839 58.839 60.698 -1.859 RESID 19 (C): CB 27.973 27.973 28.058 -0.085 RESID 19 (C): H 8.182 8.182 8.633 -0.451 RESID 20 (E): N 122.737 122.737 118.415 4.322 RESID 20 (E): HA 4.307 4.307 4.237 0.070 RESID 20 (E): C 176.083 176.083 174.903 1.180 RESID 20 (E): CA 56.540 56.540 55.971 0.569 RESID 20 (E): CB 28.866 28.866 30.144 -1.278 RESID 20 (E): H 8.303 8.303 8.359 -0.056 RESID 21 (Y): N 119.549 119.549 115.796 3.753 RESID 21 (Y): HA 4.474 4.474 4.020 0.454 RESID 21 (Y): C 175.826 175.826 174.040 1.786 RESID 21 (Y): CA 58.671 58.671 58.629 0.042 RESID 21 (Y): CB 38.589 38.589 35.738 2.851 RESID 21 (Y): H 7.888 7.888 7.933 -0.045 RESID 22 (T): N 112.218 112.218 111.256 0.962 RESID 22 (T): HA 4.163 4.163 3.776 0.387 RESID 22 (T): C 174.737 174.737 174.010 0.727 RESID 22 (T): CA 62.778 62.778 62.450 0.328 RESID 22 (T): CB 69.531 69.531 68.501 1.030 RESID 22 (T): H 7.683 7.683 7.380 0.303 RESID 23 (D): N 121.090 121.090 120.514 0.576 RESID 23 (D): HA 4.711 4.711 4.799 -0.088 RESID 23 (D): C 176.279 176.279 176.929 -0.650 RESID 23 (D): CA 54.110 54.110 53.087 1.023 RESID 23 (D): CB 39.338 39.338 40.478 -1.140 RESID 23 (D): H 8.059 8.059 7.663 0.396 RESID 24 (W): N 121.546 121.546 122.150 -0.604 RESID 24 (W): HA 4.486 4.486 4.472 0.014 RESID 24 (W): C 177.051 177.051 177.066 -0.015 RESID 24 (W): CA 58.828 58.828 58.169 0.659 RESID 24 (W): CB 29.068 29.068 28.062 1.006 RESID 24 (W): H 7.888 7.888 7.251 0.637 RESID 25 (K): N 120.106 120.106 119.534 0.572 RESID 25 (K): HA 3.990 3.990 4.455 -0.465 RESID 25 (K): C 176.764 176.764 176.278 0.486 RESID 25 (K): CA 57.722 57.722 56.627 1.095 RESID 25 (K): CB 32.301 32.301 30.332 1.969 RESID 25 (K): H 7.620 7.620 8.404 -0.784 RESID 26 (S): N 114.114 114.114 115.002 -0.888 RESID 26 (S): HA 4.471 4.471 4.605 -0.134 RESID 26 (S): C 175.124 175.124 175.982 -0.858 RESID 26 (S): CA 58.757 58.757 59.215 -0.458 RESID 26 (S): CB 63.812 63.812 63.963 -0.151 RESID 26 (S): H 7.796 7.796 8.186 -0.390 RESID 27 (S): N 116.655 116.655 117.843 -1.188 RESID 27 (S): HA 4.386 4.386 4.267 0.119 RESID 27 (S): C 175.505 175.505 175.453 0.052 RESID 27 (S): CA 59.611 59.611 60.508 -0.897 RESID 27 (S): CB 64.117 64.117 63.301 0.816 RESID 27 (S): H 8.046 8.046 8.510 -0.464 RESID 28 (G): N 111.049 111.049 105.938 5.111 RESID 28 (G): C 174.495 174.495 173.435 1.060 RESID 28 (G): CA 46.121 46.121 44.622 1.499 RESID 28 (G): H 8.304 8.304 7.537 0.767 RESID 29 (A): N 121.693 121.693 121.329 0.364 RESID 29 (A): HA 4.349 4.349 4.146 0.203 RESID 29 (A): C 177.695 177.695 176.659 1.036 RESID 29 (A): CA 53.111 53.111 52.608 0.503 RESID 29 (A): CB 19.964 19.964 17.895 2.069 RESID 29 (A): H 7.941 7.941 7.831 0.110 RESID 30 (L): N 117.996 117.996 120.706 -2.710 RESID 30 (L): HA 4.182 4.182 4.564 -0.382 RESID 30 (L): C 177.484 177.484 175.797 1.687 RESID 30 (L): CA 57.970 57.970 55.191 2.779 RESID 30 (L): CB 42.422 42.422 42.761 -0.339 RESID 30 (L): H 7.968 7.968 8.097 -0.129 RESID 31 (I): N 117.106 117.106 118.616 -1.510 RESID 31 (I): HA 3.939 3.939 4.142 -0.203 RESID 31 (I): C 174.998 174.998 175.151 -0.153 RESID 31 (I): CA 65.922 65.922 62.666 3.256 RESID 31 (I): CB 35.108 35.108 36.994 -1.886 RESID 31 (I): H 8.027 8.027 8.144 -0.117 RESID 32 (P): HA 4.284 4.284 4.532 -0.248 RESID 32 (P): C 178.663 178.663 177.604 1.059 RESID 32 (P): CA 65.993 65.993 65.496 0.497 RESID 32 (P): CB 31.056 31.056 31.073 -0.017 RESID 33 (A): N 119.031 119.031 118.439 0.592 RESID 33 (A): HA 4.166 4.166 4.255 -0.089 RESID 33 (A): C 178.942 178.942 178.467 0.475 RESID 33 (A): CA 55.540 55.540 54.096 1.444 RESID 33 (A): CB 18.485 18.485 18.073 0.412 RESID 33 (A): H 7.580 7.580 8.557 -0.977 RESID 34 (I): N 117.923 117.923 115.811 2.112 RESID 34 (I): HA 3.699 3.699 4.145 -0.446 RESID 34 (I): C 177.833 177.833 175.890 1.943 RESID 34 (I): CA 65.112 65.112 62.314 2.798 RESID 34 (I): CB 37.351 37.351 39.040 -1.689 RESID 34 (I): H 8.234 8.234 7.446 0.788 RESID 35 (Y): N 118.746 118.746 119.273 -0.527 RESID 35 (Y): HA 4.115 4.115 4.368 -0.253 RESID 35 (Y): C 178.044 178.044 177.741 0.303 RESID 35 (Y): CA 61.758 61.758 61.201 0.557 RESID 35 (Y): CB 38.015 38.015 39.578 -1.563 RESID 35 (Y): H 8.355 8.355 7.557 0.798 RESID 36 (M): N 117.813 117.813 118.116 -0.303 RESID 36 (M): HA 4.281 4.281 4.386 -0.105 RESID 36 (M): C 178.139 178.139 178.011 0.128 RESID 36 (M): CA 58.482 58.482 59.000 -0.518 RESID 36 (M): CB 31.716 31.716 32.449 -0.733 RESID 36 (M): H 8.107 8.107 8.131 -0.024 RESID 37 (L): N 120.311 120.311 119.289 1.022 RESID 37 (L): HA 4.075 4.075 4.119 -0.044 RESID 37 (L): C 178.399 178.399 178.070 0.329 RESID 37 (L): CA 58.470 58.470 58.066 0.404 RESID 37 (L): CB 41.953 41.953 41.421 0.532 RESID 37 (L): H 8.229 8.229 8.406 -0.177 RESID 38 (V): N 118.080 118.080 116.633 1.447 RESID 38 (V): HA 3.525 3.525 3.912 -0.387 RESID 38 (V): C 178.139 178.139 176.968 1.171 RESID 38 (V): CA 67.152 67.152 64.303 2.849 RESID 38 (V): CB 31.450 31.450 32.631 -1.181 RESID 38 (V): H 8.363 8.363 7.391 0.972 RESID 39 (F): N 120.151 120.151 121.485 -1.334 RESID 39 (F): HA 4.223 4.223 4.411 -0.188 RESID 39 (F): C 178.544 178.544 176.623 1.921 RESID 39 (F): CA 61.326 61.326 61.789 -0.463 RESID 39 (F): CB 38.916 38.916 40.678 -1.762 RESID 39 (F): H 8.306 8.306 8.122 0.184 RESID 40 (L): N 121.004 121.004 118.007 2.997 RESID 40 (L): HA 4.023 4.023 4.675 -0.652 RESID 40 (L): C 179.704 179.704 178.369 1.335 RESID 40 (L): CA 57.938 57.938 57.059 0.878 RESID 40 (L): CB 42.292 42.292 41.219 1.073 RESID 40 (L): H 8.567 8.567 8.409 0.158 RESID 41 (L): N 119.593 119.593 118.665 0.928 RESID 41 (L): HA 4.061 4.061 4.053 0.008 RESID 41 (L): C 178.966 178.966 178.495 0.471 RESID 41 (L): CA 57.696 57.696 56.701 0.995 RESID 41 (L): CB 41.792 41.792 41.937 -0.145 RESID 41 (L): H 8.503 8.503 7.931 0.572 RESID 42 (G): N 105.838 105.838 104.837 1.001 RESID 42 (G): C 175.587 175.587 174.643 0.944 RESID 42 (G): CA 46.570 46.570 45.888 0.682 RESID 42 (G): H 8.355 8.355 7.637 0.718 RESID 43 (T): N 112.333 112.333 112.441 -0.108 RESID 43 (T): HA 4.290 4.290 4.617 -0.327 RESID 43 (T): C 175.765 175.765 174.443 1.322 RESID 43 (T): CA 63.680 63.680 60.780 2.900 RESID 43 (T): CB 69.626 69.626 69.756 -0.130 RESID 43 (T): H 7.895 7.895 7.589 0.306 RESID 44 (T): N 112.041 112.041 115.311 -3.270 RESID 44 (T): HA 4.388 4.388 4.083 0.305 RESID 44 (T): C 175.555 175.555 174.597 0.958 RESID 44 (T): CA 62.732 62.732 64.575 -1.843 RESID 44 (T): CB 70.240 70.240 67.919 2.321 RESID 44 (T): H 7.684 7.684 8.524 -0.840 RESID 45 (G): N 109.756 109.756 111.268 -1.512 RESID 45 (G): C 174.948 174.948 172.582 2.366 RESID 45 (G): CA 46.352 46.352 45.714 0.638 RESID 45 (G): H 8.058 8.058 8.224 -0.166 RESID 46 (N): N 117.561 117.561 119.763 -2.202 RESID 46 (N): HA 4.845 4.845 4.874 -0.029 RESID 46 (N): C 175.853 175.853 175.486 0.367 RESID 46 (N): CA 54.092 54.092 53.488 0.604 RESID 46 (N): CB 39.513 39.513 40.774 -1.261 RESID 46 (N): H 8.202 8.202 7.955 0.247 RESID 47 (G): N 108.715 108.715 111.045 -2.330 RESID 47 (G): C 174.431 174.431 174.609 -0.178 RESID 47 (G): CA 47.161 47.161 46.403 0.758 RESID 47 (G): H 8.600 8.600 8.826 -0.226 RESID 48 (L): N 120.089 120.089 121.254 -1.165 RESID 48 (L): HA 4.319 4.319 4.595 -0.276 RESID 48 (L): C 179.243 179.243 178.906 0.337 RESID 48 (L): CA 57.316 57.316 55.846 1.470 RESID 48 (L): CB 41.838 41.838 42.274 -0.436 RESID 48 (L): H 8.003 8.003 7.923 0.080 RESID 49 (V): N 120.573 120.573 119.608 0.965 RESID 49 (V): HA 3.821 3.821 3.972 -0.151 RESID 49 (V): C 177.520 177.520 178.154 -0.634 RESID 49 (V): CA 66.062 66.062 65.923 0.139 RESID 49 (V): CB 31.488 31.488 31.549 -0.061 RESID 49 (V): H 7.910 7.910 7.743 0.167 RESID 50 (L): N 119.718 119.718 116.585 3.133 RESID 50 (L): HA 4.027 4.027 4.374 -0.347 RESID 50 (L): C 178.169 178.169 177.779 0.390 RESID 50 (L): CA 58.052 58.052 57.287 0.765 RESID 50 (L): CB 41.741 41.741 40.721 1.020 RESID 50 (L): H 7.860 7.860 8.070 -0.210 RESID 51 (W): N 118.071 118.071 120.510 -2.439 RESID 51 (W): HA 4.542 4.542 4.635 -0.093 RESID 51 (W): C 177.296 177.296 177.290 0.006 RESID 51 (W): CA 59.918 59.918 59.303 0.615 RESID 51 (W): CB 29.975 29.975 29.052 0.923 RESID 51 (W): H 8.109 8.109 8.094 0.015 RESID 52 (T): N 113.243 113.243 116.108 -2.865 RESID 52 (T): HA 3.773 3.773 3.596 0.177 RESID 52 (T): C 176.402 176.402 176.258 0.144 RESID 52 (T): CA 66.690 66.690 65.875 0.815 RESID 52 (T): CB 68.921 68.921 68.395 0.526 RESID 52 (T): H 8.072 8.072 7.702 0.370 RESID 53 (V): N 120.307 120.307 120.040 0.267 RESID 53 (V): HA 3.663 3.663 3.738 -0.075 RESID 53 (V): C 177.362 177.362 177.141 0.221 RESID 53 (V): CA 66.292 66.292 65.540 0.753 RESID 53 (V): CB 31.717 31.717 31.512 0.205 RESID 53 (V): H 8.006 8.006 7.625 0.381 RESID 54 (F): N 119.041 119.041 117.067 1.974 RESID 54 (F): HA 4.228 4.228 4.287 -0.059 RESID 54 (F): C 177.476 177.476 175.344 2.132 RESID 54 (F): CA 60.892 60.892 59.469 1.423 RESID 54 (F): CB 38.596 38.596 39.271 -0.675 RESID 54 (F): H 8.143 8.143 7.227 0.916 RESID 55 (R): N 117.543 117.543 118.807 -1.264 RESID 55 (R): HA 3.863 3.863 3.310 0.553 RESID 55 (R): C 177.832 177.832 177.797 0.035 RESID 55 (R): CA 57.706 57.706 57.075 0.631 RESID 55 (R): CB 29.476 29.476 29.852 -0.376 RESID 55 (R): H 8.112 8.112 6.931 1.181 RESID 56 (K): N 118.390 118.390 119.196 -0.806 RESID 56 (K): HA 4.163 4.163 3.910 0.253 RESID 56 (K): C 177.400 177.400 179.009 -1.609 RESID 56 (K): CA 57.710 57.710 58.859 -1.149 RESID 56 (K): CB 32.779 32.779 32.200 0.579 RESID 56 (K): H 7.789 7.789 7.555 0.234 RESID 57 (K): N 118.190 118.190 118.577 -0.387 RESID 57 (K): HA 4.259 4.259 4.052 0.207 RESID 57 (K): C 176.791 176.791 176.600 0.191 RESID 57 (K): CA 56.425 56.425 56.444 -0.020 RESID 57 (K): CB 32.823 32.823 30.424 2.399 RESID 57 (K): H 7.821 7.821 7.416 0.405 RESID 58 (G): N 107.289 107.289 107.700 -0.411 RESID 58 (G): C 173.607 173.607 175.005 -1.398 RESID 58 (G): CA 45.474 45.474 45.414 0.060 RESID 58 (G): H 7.927 7.927 8.274 -0.347 RESID 59 (H): N 116.847 116.847 119.223 -2.376 RESID 59 (H): HA 4.693 4.693 4.411 0.282 RESID 59 (H): C 174.153 174.153 174.848 -0.695 RESID 59 (H): CA 55.158 55.158 56.372 -1.214 RESID 59 (H): CB 28.915 28.915 30.416 -1.501 RESID 59 (H): H 8.120 8.120 7.880 0.240 RESID 60 (H): N 118.028 118.028 117.345 0.683 RESID 60 (H): HA 4.692 4.692 4.185 0.507 RESID 60 (H): C 173.987 173.987 173.195 0.792 RESID 60 (H): CA 55.508 55.508 55.438 0.070 RESID 60 (H): CB 28.825 28.825 27.871 0.954 RESID 60 (H): H 8.328 8.328 8.385 -0.057 RESID 61 (H): N 118.101 118.101 120.810 -2.709 RESID 61 (H): HA 4.690 4.690 4.131 0.559 RESID 61 (H): C 174.032 174.032 174.981 -0.949 RESID 61 (H): CA 55.718 55.718 54.818 0.900 RESID 61 (H): CB 28.895 28.895 30.088 -1.193 RESID 61 (H): H 8.351 8.351 8.107 0.244 RESID 62 (H): N 118.704 118.704 118.421 0.283 RESID 62 (H): HA 4.701 4.701 4.204 0.497 RESID 62 (H): C 173.803 173.803 175.336 -1.533 RESID 62 (H): CA 55.604 55.604 56.814 -1.210 RESID 62 (H): CB 29.163 29.163 29.540 -0.377 RESID 62 (H): H 8.381 8.381 7.697 0.684 RESID 63 (H): N 118.853 118.853 122.626 -3.773 RESID 63 (H): HA 4.681 4.681 4.234 0.447 RESID 63 (H): C 173.576 173.576 175.169 -1.593 RESID 63 (H): CA 55.698 55.698 56.623 -0.925 RESID 63 (H): CB 29.133 29.133 29.937 -0.804 RESID 63 (H): H 8.299 8.299 7.796 0.503 N HA C CA CB H RESID 3 (E): -0.407 -0.147 0.082 0.123 -0.778 -0.278 RESID 4 (G): 1.480 ----- 0.102 1.183 ----- 0.108 RESID 5 (G): -0.814 ----- 0.129 1.257 ----- -0.028 RESID 6 (D): -1.529 0.482 -0.011 -0.129 -1.709 0.325 RESID 7 (F): -6.278 0.262 0.863 1.303 0.888 -0.375 RESID 8 (D): -2.134 0.362 0.744 -0.257 -0.817 -0.236 RESID 9 (N): 0.537 -0.159 1.073 1.947 -0.043 0.230 RESID 10 (Y): -0.336 0.204 -0.657 0.217 0.752 0.203 RESID 11 (Y): -5.899 0.219 -1.343 -0.856 0.050 -0.650 RESID 12 (G): 1.958 ----- -0.048 1.186 ----- -0.709 RESID 13 (A): -4.548 0.007 0.360 0.930 0.899 -0.559 RESID 14 (D): -4.756 0.002 0.649 0.072 0.244 -0.054 RESID 15 (N): 0.376 -0.043 -0.515 0.641 -0.254 0.487 RESID 16 (Q): 0.796 0.297 -0.319 -0.541 1.681 0.059 RESID 17 (S): -0.088 0.124 -0.442 0.161 0.308 0.457 RESID 18 (E): 0.469 0.318 -0.455 -0.651 0.028 -0.470 RESID 19 (C): -0.195 0.249 -1.280 -1.859 -0.085 -0.451 RESID 20 (E): 4.322 0.070 1.180 0.569 -1.278 -0.056 RESID 21 (Y): 3.753 0.454 1.786 0.042 2.851 -0.045 RESID 22 (T): 0.962 0.387 0.727 0.328 1.030 0.303 RESID 23 (D): 0.576 -0.088 -0.650 1.023 -1.140 0.396 RESID 24 (W): -0.604 0.014 -0.015 0.659 1.006 0.637 RESID 25 (K): 0.572 -0.465 0.486 1.095 1.969 -0.784 RESID 26 (S): -0.888 -0.134 -0.858 -0.458 -0.151 -0.390 RESID 27 (S): -1.188 0.119 0.052 -0.897 0.816 -0.464 RESID 28 (G): 5.111 ----- 1.060 1.499 ----- 0.767 RESID 29 (A): 0.364 0.203 1.036 0.503 2.069 0.110 RESID 30 (L): -2.710 -0.382 1.687 2.779 -0.339 -0.129 RESID 31 (I): -1.510 -0.203 -0.153 3.256 -1.886 -0.117 RESID 32 (P): ----- -0.248 1.059 0.497 -0.017 ----- RESID 33 (A): 0.592 -0.089 0.475 1.444 0.412 -0.977 RESID 34 (I): 2.112 -0.446 1.943 2.798 -1.689 0.788 RESID 35 (Y): -0.527 -0.253 0.303 0.557 -1.563 0.798 RESID 36 (M): -0.303 -0.105 0.128 -0.518 -0.733 -0.024 RESID 37 (L): 1.022 -0.044 0.329 0.404 0.532 -0.177 RESID 38 (V): 1.447 -0.387 1.171 2.849 -1.181 0.972 RESID 39 (F): -1.334 -0.188 1.921 -0.463 -1.762 0.184 RESID 40 (L): 2.997 -0.652 1.335 0.878 1.073 0.158 RESID 41 (L): 0.928 0.008 0.471 0.995 -0.145 0.572 RESID 42 (G): 1.001 ----- 0.944 0.682 ----- 0.718 RESID 43 (T): -0.108 -0.327 1.322 2.900 -0.130 0.306 RESID 44 (T): -3.270 0.305 0.958 -1.843 2.321 -0.840 RESID 45 (G): -1.512 ----- 2.366 0.638 ----- -0.166 RESID 46 (N): -2.202 -0.029 0.367 0.604 -1.261 0.247 RESID 47 (G): -2.330 ----- -0.178 0.758 ----- -0.226 RESID 48 (L): -1.165 -0.276 0.337 1.470 -0.436 0.080 RESID 49 (V): 0.965 -0.151 -0.634 0.139 -0.061 0.167 RESID 50 (L): 3.133 -0.347 0.390 0.765 1.020 -0.210 RESID 51 (W): -2.439 -0.093 0.006 0.615 0.923 0.015 RESID 52 (T): -2.865 0.177 0.144 0.815 0.526 0.370 RESID 53 (V): 0.267 -0.075 0.221 0.753 0.205 0.381 RESID 54 (F): 1.974 -0.059 2.132 1.423 -0.675 0.916 RESID 55 (R): -1.264 0.553 0.035 0.631 -0.376 1.181 RESID 56 (K): -0.806 0.253 -1.609 -1.149 0.579 0.234 RESID 57 (K): -0.387 0.207 0.191 -0.020 2.399 0.405 RESID 58 (G): -0.411 ----- -1.398 0.060 ----- -0.347 RESID 59 (H): -2.376 0.282 -0.695 -1.214 -1.501 0.240 RESID 60 (H): 0.683 0.507 0.792 0.070 0.954 -0.057 RESID 61 (H): -2.709 0.559 -0.949 0.900 -1.193 0.244 RESID 62 (H): 0.283 0.497 -1.533 -1.210 -0.377 0.684 RESID 63 (H): -3.773 0.447 -1.593 -0.925 -0.804 0.503 DATA CS_STAT_INFO N RMS: 2.256 ppm Count: 61 Average Difference: 0.416 +/- 2.236 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 64 Average Difference: -0.045 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 62 Average Difference: -0.265 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 62 Average Difference: -0.498 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 54 Average Difference: -0.043 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 61 Average Difference: -0.088 +/- 0.469 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 120.407 2.355 RESID 2 (E): HA 4.438 4.438 4.507 -0.069 RESID 2 (E): C 175.581 175.581 175.208 0.373 RESID 2 (E): CA 56.360 56.360 56.478 -0.118 RESID 2 (E): CB 29.582 29.582 28.586 0.996 RESID 2 (E): H 8.628 8.628 8.617 0.011 RESID 3 (E): N 121.071 121.071 121.735 -0.664 RESID 3 (E): HA 4.381 4.381 4.349 0.031 RESID 3 (E): C 176.457 176.457 176.121 0.336 RESID 3 (E): CA 56.348 56.348 56.326 0.022 RESID 3 (E): CB 29.199 29.199 30.068 -0.869 RESID 3 (E): H 8.393 8.393 8.290 0.103 RESID 4 (G): N 109.717 109.717 111.031 -1.314 RESID 4 (G): C 174.677 174.677 174.996 -0.319 RESID 4 (G): CA 45.641 45.641 44.775 0.866 RESID 4 (G): H 8.377 8.377 8.824 -0.447 RESID 5 (G): N 108.373 108.373 107.542 0.831 RESID 5 (G): C 174.047 174.047 173.659 0.388 RESID 5 (G): CA 45.572 45.572 44.828 0.744 RESID 5 (G): H 8.115 8.115 8.093 0.022 RESID 6 (D): N 118.996 118.996 120.471 -1.475 RESID 6 (D): HA 4.649 4.649 4.851 -0.202 RESID 6 (D): C 175.903 175.903 174.931 0.972 RESID 6 (D): CA 54.045 54.045 53.424 0.621 RESID 6 (D): CB 39.344 39.344 43.672 -4.329 RESID 6 (D): H 8.166 8.166 8.122 0.044 RESID 7 (F): N 119.750 119.750 122.371 -2.621 RESID 7 (F): HA 4.550 4.550 4.536 0.014 RESID 7 (F): C 175.919 175.919 175.936 -0.017 RESID 7 (F): CA 58.932 58.932 58.562 0.370 RESID 7 (F): CB 39.180 39.180 39.932 -0.752 RESID 7 (F): H 8.151 8.151 8.345 -0.194 RESID 8 (D): N 118.526 118.526 119.902 -1.376 RESID 8 (D): HA 4.498 4.498 4.973 -0.475 RESID 8 (D): C 175.787 175.787 174.869 0.918 RESID 8 (D): CA 54.635 54.635 54.493 0.142 RESID 8 (D): CB 39.203 39.203 41.308 -2.105 RESID 8 (D): H 8.161 8.161 8.784 -0.623 RESID 9 (N): N 117.291 117.291 118.199 -0.908 RESID 9 (N): HA 4.571 4.571 5.135 -0.564 RESID 9 (N): C 175.142 175.142 174.872 0.270 RESID 9 (N): CA 53.934 53.934 52.561 1.373 RESID 9 (N): CB 38.792 38.792 38.865 -0.073 RESID 9 (N): H 8.013 8.013 8.070 -0.057 RESID 10 (Y): N 119.112 119.112 120.157 -1.045 RESID 10 (Y): HA 4.446 4.446 4.191 0.255 RESID 10 (Y): C 175.513 175.513 176.662 -1.149 RESID 10 (Y): CA 58.974 58.974 59.124 -0.150 RESID 10 (Y): CB 38.883 38.883 38.175 0.708 RESID 10 (Y): H 7.848 7.848 8.268 -0.420 RESID 11 (Y): N 119.438 119.438 118.964 0.474 RESID 11 (Y): HA 4.507 4.507 4.436 0.071 RESID 11 (Y): C 175.939 175.939 175.726 0.213 RESID 11 (Y): CA 58.297 58.297 57.987 0.310 RESID 11 (Y): CB 38.967 38.967 38.857 0.110 RESID 11 (Y): H 7.849 7.849 7.946 -0.097 RESID 12 (G): N 109.685 109.685 107.413 2.272 RESID 12 (G): C 174.099 174.099 173.088 1.011 RESID 12 (G): CA 45.545 45.545 45.078 0.467 RESID 12 (G): H 7.792 7.792 8.412 -0.620 RESID 13 (A): N 123.072 123.072 123.962 -0.890 RESID 13 (A): HA 4.275 4.275 4.139 0.136 RESID 13 (A): C 177.669 177.669 177.000 0.669 RESID 13 (A): CA 52.970 52.970 52.203 0.767 RESID 13 (A): CB 19.290 19.290 18.289 1.001 RESID 13 (A): H 7.880 7.880 8.121 -0.241 RESID 14 (D): N 117.540 117.540 118.161 -0.621 RESID 14 (D): HA 4.649 4.649 4.657 -0.008 RESID 14 (D): C 175.649 175.649 175.542 0.107 RESID 14 (D): CA 53.964 53.964 53.166 0.798 RESID 14 (D): CB 39.683 39.683 39.318 0.365 RESID 14 (D): H 8.281 8.281 8.506 -0.225 RESID 15 (N): N 118.400 118.400 119.342 -0.942 RESID 15 (N): HA 4.686 4.686 4.811 -0.125 RESID 15 (N): C 175.351 175.351 175.601 -0.250 RESID 15 (N): CA 53.608 53.608 53.688 -0.080 RESID 15 (N): CB 38.942 38.942 39.644 -0.702 RESID 15 (N): H 8.137 8.137 8.035 0.102 RESID 16 (Q): N 120.072 120.072 119.303 0.769 RESID 16 (Q): HA 4.360 4.360 4.178 0.182 RESID 16 (Q): C 176.206 176.206 176.202 0.004 RESID 16 (Q): CA 56.402 56.402 56.956 -0.554 RESID 16 (Q): CB 29.169 29.169 28.843 0.326 RESID 16 (Q): H 8.284 8.284 8.530 -0.246 RESID 17 (S): N 116.112 116.112 115.384 0.728 RESID 17 (S): HA 4.440 4.440 4.127 0.313 RESID 17 (S): C 174.568 174.568 173.788 0.780 RESID 17 (S): CA 58.911 58.911 59.197 -0.286 RESID 17 (S): CB 63.897 63.897 63.332 0.565 RESID 17 (S): H 8.211 8.211 7.880 0.331 RESID 18 (E): N 121.378 121.378 121.769 -0.391 RESID 18 (E): HA 4.379 4.379 4.272 0.107 RESID 18 (E): C 175.934 175.934 175.445 0.489 RESID 18 (E): CA 56.406 56.406 55.852 0.554 RESID 18 (E): CB 29.133 29.133 29.841 -0.708 RESID 18 (E): H 8.262 8.262 8.266 -0.004 RESID 19 (C): N 119.418 119.418 122.702 -3.284 RESID 19 (C): HA 4.444 4.444 4.768 -0.324 RESID 19 (C): C 174.568 174.568 174.699 -0.131 RESID 19 (C): CA 58.839 58.839 58.752 0.088 RESID 19 (C): CB 27.973 27.973 29.999 -2.026 RESID 19 (C): H 8.182 8.182 8.650 -0.468 RESID 20 (E): N 122.737 122.737 120.505 2.232 RESID 20 (E): HA 4.307 4.307 3.914 0.393 RESID 20 (E): C 176.083 176.083 174.875 1.208 RESID 20 (E): CA 56.540 56.540 57.340 -0.800 RESID 20 (E): CB 28.866 28.866 29.598 -0.732 RESID 20 (E): H 8.303 8.303 8.862 -0.559 RESID 21 (Y): N 119.549 119.549 114.348 5.201 RESID 21 (Y): HA 4.474 4.474 4.443 0.031 RESID 21 (Y): C 175.826 175.826 173.694 2.132 RESID 21 (Y): CA 58.671 58.671 57.803 0.868 RESID 21 (Y): CB 38.589 38.589 37.745 0.844 RESID 21 (Y): H 7.888 7.888 8.248 -0.360 RESID 22 (T): N 112.218 112.218 114.158 -1.940 RESID 22 (T): HA 4.163 4.163 3.178 0.985 RESID 22 (T): C 174.737 174.737 174.075 0.662 RESID 22 (T): CA 62.778 62.778 64.020 -1.242 RESID 22 (T): CB 69.531 69.531 69.034 0.497 RESID 22 (T): H 7.683 7.683 7.308 0.375 RESID 23 (D): N 121.090 121.090 120.190 0.900 RESID 23 (D): HA 4.711 4.711 4.654 0.057 RESID 23 (D): C 176.279 176.279 176.346 -0.067 RESID 23 (D): CA 54.110 54.110 53.463 0.647 RESID 23 (D): CB 39.338 39.338 40.477 -1.139 RESID 23 (D): H 8.059 8.059 7.673 0.386 RESID 24 (W): N 121.546 121.546 119.316 2.230 RESID 24 (W): HA 4.486 4.486 4.335 0.151 RESID 24 (W): C 177.051 177.051 177.828 -0.777 RESID 24 (W): CA 58.828 58.828 57.746 1.082 RESID 24 (W): CB 29.068 29.068 27.900 1.168 RESID 24 (W): H 7.888 7.888 7.080 0.808 RESID 25 (K): N 120.106 120.106 120.706 -0.600 RESID 25 (K): HA 3.990 3.990 3.948 0.042 RESID 25 (K): C 176.764 176.764 177.861 -1.097 RESID 25 (K): CA 57.722 57.722 58.435 -0.713 RESID 25 (K): CB 32.301 32.301 31.999 0.302 RESID 25 (K): H 7.620 7.620 8.153 -0.533 RESID 26 (S): N 114.114 114.114 110.981 3.133 RESID 26 (S): HA 4.471 4.471 4.199 0.272 RESID 26 (S): C 175.124 175.124 174.009 1.115 RESID 26 (S): CA 58.757 58.757 59.423 -0.666 RESID 26 (S): CB 63.812 63.812 61.501 2.311 RESID 26 (S): H 7.796 7.796 8.327 -0.531 RESID 27 (S): N 116.655 116.655 112.547 4.108 RESID 27 (S): HA 4.386 4.386 4.116 0.270 RESID 27 (S): C 175.505 175.505 174.706 0.799 RESID 27 (S): CA 59.611 59.611 58.667 0.944 RESID 27 (S): CB 64.117 64.117 62.075 2.042 RESID 27 (S): H 8.046 8.046 8.254 -0.208 RESID 28 (G): N 111.049 111.049 106.308 4.741 RESID 28 (G): C 174.495 174.495 174.131 0.364 RESID 28 (G): CA 46.121 46.121 45.215 0.906 RESID 28 (G): H 8.304 8.304 8.461 -0.157 RESID 29 (A): N 121.693 121.693 119.452 2.241 RESID 29 (A): HA 4.349 4.349 4.027 0.322 RESID 29 (A): C 177.695 177.695 176.855 0.840 RESID 29 (A): CA 53.111 53.111 53.359 -0.248 RESID 29 (A): CB 19.964 19.964 17.849 2.115 RESID 29 (A): H 7.941 7.941 7.685 0.256 RESID 30 (L): N 117.996 117.996 117.389 0.607 RESID 30 (L): HA 4.182 4.182 4.411 -0.229 RESID 30 (L): C 177.484 177.484 177.539 -0.055 RESID 30 (L): CA 57.970 57.970 55.720 2.250 RESID 30 (L): CB 42.422 42.422 43.232 -0.810 RESID 30 (L): H 7.968 7.968 7.880 0.088 RESID 31 (I): N 117.106 117.106 120.250 -3.144 RESID 31 (I): HA 3.939 3.939 4.258 -0.319 RESID 31 (I): C 174.998 174.998 175.605 -0.607 RESID 31 (I): CA 65.922 65.922 63.491 2.431 RESID 31 (I): CB 35.108 35.108 35.797 -0.689 RESID 31 (I): H 8.027 8.027 8.365 -0.338 RESID 32 (P): HA 4.284 4.284 4.325 -0.041 RESID 32 (P): C 178.663 178.663 177.846 0.817 RESID 32 (P): CA 65.993 65.993 65.882 0.110 RESID 32 (P): CB 31.056 31.056 30.731 0.325 RESID 33 (A): N 119.031 119.031 118.713 0.318 RESID 33 (A): HA 4.166 4.166 4.124 0.042 RESID 33 (A): C 178.942 178.942 179.236 -0.294 RESID 33 (A): CA 55.540 55.540 54.281 1.259 RESID 33 (A): CB 18.485 18.485 18.215 0.270 RESID 33 (A): H 7.580 7.580 8.339 -0.759 RESID 34 (I): N 117.923 117.923 118.305 -0.382 RESID 34 (I): HA 3.699 3.699 3.797 -0.098 RESID 34 (I): C 177.833 177.833 177.409 0.424 RESID 34 (I): CA 65.112 65.112 64.350 0.762 RESID 34 (I): CB 37.351 37.351 38.223 -0.872 RESID 34 (I): H 8.234 8.234 7.642 0.592 RESID 35 (Y): N 118.746 118.746 120.203 -1.457 RESID 35 (Y): HA 4.115 4.115 4.142 -0.027 RESID 35 (Y): C 178.044 178.044 178.118 -0.074 RESID 35 (Y): CA 61.758 61.758 62.247 -0.489 RESID 35 (Y): CB 38.015 38.015 38.735 -0.720 RESID 35 (Y): H 8.355 8.355 7.511 0.844 RESID 36 (M): N 117.813 117.813 117.047 0.766 RESID 36 (M): HA 4.281 4.281 4.295 -0.014 RESID 36 (M): C 178.139 178.139 177.981 0.158 RESID 36 (M): CA 58.482 58.482 58.912 -0.430 RESID 36 (M): CB 31.716 31.716 32.334 -0.619 RESID 36 (M): H 8.107 8.107 8.354 -0.247 RESID 37 (L): N 120.311 120.311 120.130 0.181 RESID 37 (L): HA 4.075 4.075 4.189 -0.114 RESID 37 (L): C 178.399 178.399 177.969 0.430 RESID 37 (L): CA 58.470 58.470 58.005 0.465 RESID 37 (L): CB 41.953 41.953 41.402 0.551 RESID 37 (L): H 8.229 8.229 7.678 0.551 RESID 38 (V): N 118.080 118.080 115.272 2.808 RESID 38 (V): HA 3.525 3.525 4.017 -0.492 RESID 38 (V): C 178.139 178.139 175.687 2.452 RESID 38 (V): CA 67.152 67.152 63.078 4.074 RESID 38 (V): CB 31.450 31.450 30.188 1.262 RESID 38 (V): H 8.363 8.363 7.432 0.931 RESID 39 (F): N 120.151 120.151 121.648 -1.497 RESID 39 (F): HA 4.223 4.223 4.813 -0.590 RESID 39 (F): C 178.544 178.544 175.234 3.310 RESID 39 (F): CA 61.326 61.326 59.689 1.637 RESID 39 (F): CB 38.916 38.916 42.473 -3.557 RESID 39 (F): H 8.306 8.306 8.028 0.278 RESID 40 (L): N 121.004 121.004 119.483 1.521 RESID 40 (L): HA 4.023 4.023 3.960 0.063 RESID 40 (L): C 179.704 179.704 177.336 2.368 RESID 40 (L): CA 57.938 57.938 58.204 -0.266 RESID 40 (L): CB 42.292 42.292 41.510 0.783 RESID 40 (L): H 8.567 8.567 7.948 0.619 RESID 41 (L): N 119.593 119.593 113.881 5.712 RESID 41 (L): HA 4.061 4.061 4.552 -0.491 RESID 41 (L): C 178.966 178.966 177.737 1.229 RESID 41 (L): CA 57.696 57.696 55.462 2.234 RESID 41 (L): CB 41.792 41.792 41.594 0.197 RESID 41 (L): H 8.503 8.503 7.675 0.828 RESID 42 (G): N 105.838 105.838 107.556 -1.718 RESID 42 (G): C 175.587 175.587 174.354 1.233 RESID 42 (G): CA 46.570 46.570 45.699 0.871 RESID 42 (G): H 8.355 8.355 8.090 0.265 RESID 43 (T): N 112.333 112.333 115.433 -3.100 RESID 43 (T): HA 4.290 4.290 4.363 -0.073 RESID 43 (T): C 175.765 175.765 175.375 0.390 RESID 43 (T): CA 63.680 63.680 61.395 2.285 RESID 43 (T): CB 69.626 69.626 69.052 0.574 RESID 43 (T): H 7.895 7.895 7.698 0.197 RESID 44 (T): N 112.041 112.041 113.255 -1.214 RESID 44 (T): HA 4.388 4.388 4.066 0.322 RESID 44 (T): C 175.555 175.555 175.310 0.245 RESID 44 (T): CA 62.732 62.732 63.807 -1.075 RESID 44 (T): CB 70.240 70.240 69.120 1.120 RESID 44 (T): H 7.684 7.684 7.883 -0.199 RESID 45 (G): N 109.756 109.756 108.196 1.560 RESID 45 (G): C 174.948 174.948 172.713 2.235 RESID 45 (G): CA 46.352 46.352 44.592 1.760 RESID 45 (G): H 8.058 8.058 8.379 -0.321 RESID 46 (N): N 117.561 117.561 117.131 0.430 RESID 46 (N): HA 4.845 4.845 4.525 0.320 RESID 46 (N): C 175.853 175.853 174.699 1.154 RESID 46 (N): CA 54.092 54.092 53.225 0.867 RESID 46 (N): CB 39.513 39.513 37.680 1.833 RESID 46 (N): H 8.202 8.202 8.231 -0.029 RESID 47 (G): N 108.715 108.715 105.851 2.864 RESID 47 (G): C 174.431 174.431 174.209 0.222 RESID 47 (G): CA 47.161 47.161 45.733 1.428 RESID 47 (G): H 8.600 8.600 8.387 0.213 RESID 48 (L): N 120.089 120.089 121.166 -1.077 RESID 48 (L): HA 4.319 4.319 4.868 -0.549 RESID 48 (L): C 179.243 179.243 176.700 2.543 RESID 48 (L): CA 57.316 57.316 55.265 2.051 RESID 48 (L): CB 41.838 41.838 43.094 -1.256 RESID 48 (L): H 8.003 8.003 7.781 0.222 RESID 49 (V): N 120.573 120.573 119.318 1.255 RESID 49 (V): HA 3.821 3.821 3.984 -0.163 RESID 49 (V): C 177.520 177.520 177.527 -0.007 RESID 49 (V): CA 66.062 66.062 64.617 1.445 RESID 49 (V): CB 31.488 31.488 31.359 0.129 RESID 49 (V): H 7.910 7.910 8.031 -0.121 RESID 50 (L): N 119.718 119.718 120.148 -0.430 RESID 50 (L): HA 4.027 4.027 4.355 -0.328 RESID 50 (L): C 178.169 178.169 178.849 -0.680 RESID 50 (L): CA 58.052 58.052 57.649 0.403 RESID 50 (L): CB 41.741 41.741 40.736 1.005 RESID 50 (L): H 7.860 7.860 7.972 -0.112 RESID 51 (W): N 118.071 118.071 120.263 -2.192 RESID 51 (W): HA 4.542 4.542 4.547 -0.005 RESID 51 (W): C 177.296 177.296 176.978 0.318 RESID 51 (W): CA 59.918 59.918 60.252 -0.334 RESID 51 (W): CB 29.975 29.975 28.640 1.335 RESID 51 (W): H 8.109 8.109 8.682 -0.573 RESID 52 (T): N 113.243 113.243 116.212 -2.969 RESID 52 (T): HA 3.773 3.773 3.730 0.043 RESID 52 (T): C 176.402 176.402 175.902 0.500 RESID 52 (T): CA 66.690 66.690 65.882 0.808 RESID 52 (T): CB 68.921 68.921 69.226 -0.305 RESID 52 (T): H 8.072 8.072 7.356 0.716 RESID 53 (V): N 120.307 120.307 122.495 -2.188 RESID 53 (V): HA 3.663 3.663 3.510 0.153 RESID 53 (V): C 177.362 177.362 177.628 -0.266 RESID 53 (V): CA 66.292 66.292 66.467 -0.175 RESID 53 (V): CB 31.717 31.717 31.720 -0.003 RESID 53 (V): H 8.006 8.006 7.351 0.655 RESID 54 (F): N 119.041 119.041 117.760 1.281 RESID 54 (F): HA 4.228 4.228 4.201 0.027 RESID 54 (F): C 177.476 177.476 176.873 0.603 RESID 54 (F): CA 60.892 60.892 60.810 0.082 RESID 54 (F): CB 38.596 38.596 38.892 -0.296 RESID 54 (F): H 8.143 8.143 8.469 -0.326 RESID 55 (R): N 117.543 117.543 119.114 -1.571 RESID 55 (R): HA 3.863 3.863 3.166 0.697 RESID 55 (R): C 177.832 177.832 177.755 0.077 RESID 55 (R): CA 57.706 57.706 57.584 0.122 RESID 55 (R): CB 29.476 29.476 30.026 -0.551 RESID 55 (R): H 8.112 8.112 7.255 0.857 RESID 56 (K): N 118.390 118.390 117.019 1.371 RESID 56 (K): HA 4.163 4.163 3.862 0.301 RESID 56 (K): C 177.400 177.400 177.025 0.375 RESID 56 (K): CA 57.710 57.710 58.232 -0.522 RESID 56 (K): CB 32.779 32.779 32.031 0.748 RESID 56 (K): H 7.789 7.789 8.045 -0.256 RESID 57 (K): N 118.190 118.190 116.637 1.553 RESID 57 (K): HA 4.259 4.259 4.462 -0.203 RESID 57 (K): C 176.791 176.791 177.064 -0.273 RESID 57 (K): CA 56.425 56.425 54.931 1.494 RESID 57 (K): CB 32.823 32.823 30.285 2.538 RESID 57 (K): H 7.821 7.821 7.104 0.717 RESID 58 (G): N 107.289 107.289 109.443 -2.154 RESID 58 (G): C 173.607 173.607 175.302 -1.695 RESID 58 (G): CA 45.474 45.474 46.350 -0.876 RESID 58 (G): H 7.927 7.927 8.232 -0.305 RESID 59 (H): N 116.847 116.847 117.353 -0.506 RESID 59 (H): HA 4.693 4.693 4.755 -0.062 RESID 59 (H): C 174.153 174.153 174.611 -0.458 RESID 59 (H): CA 55.158 55.158 55.638 -0.480 RESID 59 (H): CB 28.915 28.915 32.031 -3.116 RESID 59 (H): H 8.120 8.120 8.658 -0.538 RESID 60 (H): N 118.028 118.028 118.392 -0.364 RESID 60 (H): HA 4.692 4.692 4.897 -0.205 RESID 60 (H): C 173.987 173.987 174.659 -0.672 RESID 60 (H): CA 55.508 55.508 55.234 0.274 RESID 60 (H): CB 28.825 28.825 31.870 -3.045 RESID 60 (H): H 8.328 8.328 8.297 0.031 RESID 61 (H): N 118.101 118.101 122.008 -3.907 RESID 61 (H): HA 4.690 4.690 4.405 0.285 RESID 61 (H): C 174.032 174.032 175.823 -1.791 RESID 61 (H): CA 55.718 55.718 56.539 -0.821 RESID 61 (H): CB 28.895 28.895 29.949 -1.054 RESID 61 (H): H 8.351 8.351 7.371 0.980 RESID 62 (H): N 118.704 118.704 122.890 -4.186 RESID 62 (H): HA 4.701 4.701 4.092 0.609 RESID 62 (H): C 173.803 173.803 175.526 -1.723 RESID 62 (H): CA 55.604 55.604 57.330 -1.726 RESID 62 (H): CB 29.163 29.163 29.439 -0.276 RESID 62 (H): H 8.381 8.381 8.692 -0.311 RESID 63 (H): N 118.853 118.853 118.660 0.193 RESID 63 (H): HA 4.681 4.681 4.239 0.442 RESID 63 (H): C 173.576 173.576 175.668 -2.092 RESID 63 (H): CA 55.698 55.698 56.538 -0.840 RESID 63 (H): CB 29.133 29.133 30.038 -0.905 RESID 63 (H): H 8.299 8.299 7.129 1.170 N HA C CA CB H RESID 3 (E): -0.664 0.031 0.336 0.022 -0.869 0.103 RESID 4 (G): -1.314 ----- -0.319 0.866 ----- -0.447 RESID 5 (G): 0.831 ----- 0.388 0.744 ----- 0.022 RESID 6 (D): -1.475 -0.202 0.972 0.621 -4.329 0.044 RESID 7 (F): -2.621 0.014 -0.017 0.370 -0.752 -0.194 RESID 8 (D): -1.376 -0.475 0.918 0.142 -2.105 -0.623 RESID 9 (N): -0.908 -0.564 0.270 1.373 -0.073 -0.057 RESID 10 (Y): -1.045 0.255 -1.149 -0.150 0.708 -0.420 RESID 11 (Y): 0.474 0.071 0.213 0.310 0.110 -0.097 RESID 12 (G): 2.272 ----- 1.011 0.467 ----- -0.620 RESID 13 (A): -0.890 0.136 0.669 0.767 1.001 -0.241 RESID 14 (D): -0.621 -0.008 0.107 0.798 0.365 -0.225 RESID 15 (N): -0.942 -0.125 -0.250 -0.080 -0.702 0.102 RESID 16 (Q): 0.769 0.182 0.004 -0.554 0.326 -0.246 RESID 17 (S): 0.728 0.313 0.780 -0.286 0.565 0.331 RESID 18 (E): -0.391 0.107 0.489 0.554 -0.708 -0.004 RESID 19 (C): -3.284 -0.324 -0.131 0.088 -2.026 -0.468 RESID 20 (E): 2.232 0.393 1.208 -0.800 -0.732 -0.559 RESID 21 (Y): 5.201 0.031 2.132 0.868 0.844 -0.360 RESID 22 (T): -1.940 0.985 0.662 -1.242 0.497 0.375 RESID 23 (D): 0.900 0.057 -0.067 0.647 -1.139 0.386 RESID 24 (W): 2.230 0.151 -0.777 1.082 1.168 0.808 RESID 25 (K): -0.600 0.042 -1.097 -0.713 0.302 -0.533 RESID 26 (S): 3.133 0.272 1.115 -0.666 2.311 -0.531 RESID 27 (S): 4.108 0.270 0.799 0.944 2.042 -0.208 RESID 28 (G): 4.741 ----- 0.364 0.906 ----- -0.157 RESID 29 (A): 2.241 0.322 0.840 -0.248 2.115 0.256 RESID 30 (L): 0.607 -0.229 -0.055 2.250 -0.810 0.088 RESID 31 (I): -3.144 -0.319 -0.607 2.431 -0.689 -0.338 RESID 32 (P): ----- -0.041 0.817 0.110 0.325 ----- RESID 33 (A): 0.318 0.042 -0.294 1.259 0.270 -0.759 RESID 34 (I): -0.382 -0.098 0.424 0.762 -0.872 0.592 RESID 35 (Y): -1.457 -0.027 -0.074 -0.489 -0.720 0.844 RESID 36 (M): 0.766 -0.014 0.158 -0.430 -0.619 -0.247 RESID 37 (L): 0.181 -0.114 0.430 0.465 0.551 0.551 RESID 38 (V): 2.808 -0.492 2.452 4.074 1.262 0.931 RESID 39 (F): -1.497 -0.590 3.310 1.637 -3.557 0.278 RESID 40 (L): 1.521 0.063 2.368 -0.266 0.783 0.619 RESID 41 (L): 5.712 -0.491 1.229 2.234 0.197 0.828 RESID 42 (G): -1.718 ----- 1.233 0.871 ----- 0.265 RESID 43 (T): -3.100 -0.073 0.390 2.285 0.574 0.197 RESID 44 (T): -1.214 0.322 0.245 -1.075 1.120 -0.199 RESID 45 (G): 1.560 ----- 2.235 1.760 ----- -0.321 RESID 46 (N): 0.430 0.320 1.154 0.867 1.833 -0.029 RESID 47 (G): 2.864 ----- 0.222 1.428 ----- 0.213 RESID 48 (L): -1.077 -0.549 2.543 2.051 -1.256 0.222 RESID 49 (V): 1.255 -0.163 -0.007 1.445 0.129 -0.121 RESID 50 (L): -0.430 -0.328 -0.680 0.403 1.005 -0.112 RESID 51 (W): -2.192 -0.005 0.318 -0.334 1.335 -0.573 RESID 52 (T): -2.969 0.043 0.500 0.808 -0.305 0.716 RESID 53 (V): -2.188 0.153 -0.266 -0.175 -0.003 0.655 RESID 54 (F): 1.281 0.027 0.603 0.082 -0.296 -0.326 RESID 55 (R): -1.571 0.697 0.077 0.122 -0.551 0.857 RESID 56 (K): 1.371 0.301 0.375 -0.522 0.748 -0.256 RESID 57 (K): 1.553 -0.203 -0.273 1.494 2.538 0.717 RESID 58 (G): -2.154 ----- -1.695 -0.876 ----- -0.305 RESID 59 (H): -0.506 -0.062 -0.458 -0.480 -3.116 -0.538 RESID 60 (H): -0.364 -0.205 -0.672 0.274 -3.045 0.031 RESID 61 (H): -3.907 0.285 -1.791 -0.821 -1.054 0.980 RESID 62 (H): -4.186 0.609 -1.723 -1.726 -0.276 -0.311 RESID 63 (H): 0.193 0.442 -2.092 -0.840 -0.905 1.170 DATA CS_STAT_INFO N RMS: 2.172 ppm Count: 61 Average Difference: -0.041 +/- 2.189 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 64 Average Difference: -0.034 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 62 Average Difference: -0.326 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 62 Average Difference: -0.448 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 54 Average Difference: 0.102 +/- 1.416 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 61 Average Difference: -0.045 +/- 0.478 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.555 1.207 RESID 2 (E): HA 4.438 4.438 4.630 -0.192 RESID 2 (E): C 175.581 175.581 175.340 0.241 RESID 2 (E): CA 56.360 56.360 56.908 -0.548 RESID 2 (E): CB 29.582 29.582 29.998 -0.416 RESID 2 (E): H 8.628 8.628 8.580 0.048 RESID 3 (E): N 121.071 121.071 121.077 -0.006 RESID 3 (E): HA 4.381 4.381 4.522 -0.141 RESID 3 (E): C 176.457 176.457 176.942 -0.485 RESID 3 (E): CA 56.348 56.348 56.248 0.100 RESID 3 (E): CB 29.199 29.199 29.661 -0.462 RESID 3 (E): H 8.393 8.393 8.662 -0.269 RESID 4 (G): N 109.717 109.717 108.065 1.652 RESID 4 (G): C 174.677 174.677 174.192 0.485 RESID 4 (G): CA 45.641 45.641 44.758 0.883 RESID 4 (G): H 8.377 8.377 8.041 0.336 RESID 5 (G): N 108.373 108.373 109.176 -0.803 RESID 5 (G): C 174.047 174.047 173.184 0.863 RESID 5 (G): CA 45.572 45.572 44.933 0.639 RESID 5 (G): H 8.115 8.115 8.035 0.080 RESID 6 (D): N 118.996 118.996 121.186 -2.190 RESID 6 (D): HA 4.649 4.649 4.477 0.172 RESID 6 (D): C 175.903 175.903 173.909 1.994 RESID 6 (D): CA 54.045 54.045 53.033 1.012 RESID 6 (D): CB 39.344 39.344 40.425 -1.081 RESID 6 (D): H 8.166 8.166 7.489 0.677 RESID 7 (F): N 119.750 119.750 121.826 -2.076 RESID 7 (F): HA 4.550 4.550 4.591 -0.041 RESID 7 (F): C 175.919 175.919 175.404 0.515 RESID 7 (F): CA 58.932 58.932 57.399 1.533 RESID 7 (F): CB 39.180 39.180 39.425 -0.245 RESID 7 (F): H 8.151 8.151 7.667 0.484 RESID 8 (D): N 118.526 118.526 121.529 -3.003 RESID 8 (D): HA 4.498 4.498 4.003 0.495 RESID 8 (D): C 175.787 175.787 175.435 0.352 RESID 8 (D): CA 54.635 54.635 55.128 -0.493 RESID 8 (D): CB 39.203 39.203 40.490 -1.287 RESID 8 (D): H 8.161 8.161 8.383 -0.222 RESID 9 (N): N 117.291 117.291 117.016 0.275 RESID 9 (N): HA 4.571 4.571 4.687 -0.116 RESID 9 (N): C 175.142 175.142 174.036 1.106 RESID 9 (N): CA 53.934 53.934 52.252 1.681 RESID 9 (N): CB 38.792 38.792 38.834 -0.042 RESID 9 (N): H 8.013 8.013 7.725 0.288 RESID 10 (Y): N 119.112 119.112 120.768 -1.656 RESID 10 (Y): HA 4.446 4.446 4.414 0.032 RESID 10 (Y): C 175.513 175.513 176.317 -0.804 RESID 10 (Y): CA 58.974 58.974 58.152 0.822 RESID 10 (Y): CB 38.883 38.883 36.219 2.664 RESID 10 (Y): H 7.848 7.848 7.580 0.268 RESID 11 (Y): N 119.438 119.438 125.351 -5.913 RESID 11 (Y): HA 4.507 4.507 4.324 0.183 RESID 11 (Y): C 175.939 175.939 176.792 -0.853 RESID 11 (Y): CA 58.297 58.297 58.125 0.172 RESID 11 (Y): CB 38.967 38.967 39.254 -0.287 RESID 11 (Y): H 7.849 7.849 8.253 -0.404 RESID 12 (G): N 109.685 109.685 106.584 3.101 RESID 12 (G): C 174.099 174.099 172.995 1.104 RESID 12 (G): CA 45.545 45.545 44.147 1.398 RESID 12 (G): H 7.792 7.792 8.446 -0.654 RESID 13 (A): N 123.072 123.072 126.932 -3.860 RESID 13 (A): HA 4.275 4.275 4.294 -0.019 RESID 13 (A): C 177.669 177.669 177.012 0.657 RESID 13 (A): CA 52.970 52.970 51.464 1.506 RESID 13 (A): CB 19.290 19.290 18.507 0.783 RESID 13 (A): H 7.880 7.880 8.381 -0.501 RESID 14 (D): N 117.540 117.540 122.203 -4.663 RESID 14 (D): HA 4.649 4.649 4.289 0.360 RESID 14 (D): C 175.649 175.649 175.602 0.047 RESID 14 (D): CA 53.964 53.964 55.319 -1.355 RESID 14 (D): CB 39.683 39.683 40.587 -0.904 RESID 14 (D): H 8.281 8.281 8.227 0.054 RESID 15 (N): N 118.400 118.400 123.229 -4.829 RESID 15 (N): HA 4.686 4.686 4.729 -0.043 RESID 15 (N): C 175.351 175.351 175.423 -0.072 RESID 15 (N): CA 53.608 53.608 53.782 -0.174 RESID 15 (N): CB 38.942 38.942 39.493 -0.551 RESID 15 (N): H 8.137 8.137 8.481 -0.344 RESID 16 (Q): N 120.072 120.072 121.580 -1.508 RESID 16 (Q): HA 4.360 4.360 4.314 0.046 RESID 16 (Q): C 176.206 176.206 175.438 0.768 RESID 16 (Q): CA 56.402 56.402 56.798 -0.396 RESID 16 (Q): CB 29.169 29.169 26.587 2.582 RESID 16 (Q): H 8.284 8.284 8.145 0.139 RESID 17 (S): N 116.112 116.112 116.607 -0.495 RESID 17 (S): HA 4.440 4.440 4.512 -0.072 RESID 17 (S): C 174.568 174.568 173.566 1.002 RESID 17 (S): CA 58.911 58.911 58.648 0.264 RESID 17 (S): CB 63.897 63.897 63.491 0.406 RESID 17 (S): H 8.211 8.211 8.508 -0.297 RESID 18 (E): N 121.378 121.378 121.134 0.244 RESID 18 (E): HA 4.379 4.379 4.437 -0.058 RESID 18 (E): C 175.934 175.934 174.526 1.408 RESID 18 (E): CA 56.406 56.406 56.828 -0.423 RESID 18 (E): CB 29.133 29.133 30.875 -1.742 RESID 18 (E): H 8.262 8.262 8.097 0.165 RESID 19 (C): N 119.418 119.418 121.162 -1.744 RESID 19 (C): HA 4.444 4.444 4.562 -0.118 RESID 19 (C): C 174.568 174.568 174.497 0.071 RESID 19 (C): CA 58.839 58.839 59.359 -0.520 RESID 19 (C): CB 27.973 27.973 30.523 -2.550 RESID 19 (C): H 8.182 8.182 8.627 -0.445 RESID 20 (E): N 122.737 122.737 120.977 1.760 RESID 20 (E): HA 4.307 4.307 4.248 0.059 RESID 20 (E): C 176.083 176.083 174.595 1.488 RESID 20 (E): CA 56.540 56.540 57.944 -1.404 RESID 20 (E): CB 28.866 28.866 29.147 -0.281 RESID 20 (E): H 8.303 8.303 9.258 -0.955 RESID 21 (Y): N 119.549 119.549 116.332 3.217 RESID 21 (Y): HA 4.474 4.474 4.559 -0.085 RESID 21 (Y): C 175.826 175.826 175.364 0.462 RESID 21 (Y): CA 58.671 58.671 59.384 -0.713 RESID 21 (Y): CB 38.589 38.589 38.691 -0.102 RESID 21 (Y): H 7.888 7.888 8.456 -0.568 RESID 22 (T): N 112.218 112.218 114.315 -2.097 RESID 22 (T): HA 4.163 4.163 3.780 0.383 RESID 22 (T): C 174.737 174.737 174.094 0.643 RESID 22 (T): CA 62.778 62.778 63.709 -0.931 RESID 22 (T): CB 69.531 69.531 69.054 0.477 RESID 22 (T): H 7.683 7.683 7.784 -0.101 RESID 23 (D): N 121.090 121.090 119.147 1.943 RESID 23 (D): HA 4.711 4.711 4.793 -0.082 RESID 23 (D): C 176.279 176.279 176.646 -0.367 RESID 23 (D): CA 54.110 54.110 52.683 1.427 RESID 23 (D): CB 39.338 39.338 39.746 -0.408 RESID 23 (D): H 8.059 8.059 8.335 -0.276 RESID 24 (W): N 121.546 121.546 120.289 1.257 RESID 24 (W): HA 4.486 4.486 4.337 0.149 RESID 24 (W): C 177.051 177.051 176.845 0.206 RESID 24 (W): CA 58.828 58.828 56.831 1.997 RESID 24 (W): CB 29.068 29.068 27.912 1.156 RESID 24 (W): H 7.888 7.888 7.267 0.621 RESID 25 (K): N 120.106 120.106 120.992 -0.886 RESID 25 (K): HA 3.990 3.990 3.851 0.139 RESID 25 (K): C 176.764 176.764 177.799 -1.035 RESID 25 (K): CA 57.722 57.722 57.755 -0.033 RESID 25 (K): CB 32.301 32.301 32.187 0.114 RESID 25 (K): H 7.620 7.620 7.666 -0.046 RESID 26 (S): N 114.114 114.114 113.481 0.633 RESID 26 (S): HA 4.471 4.471 4.197 0.274 RESID 26 (S): C 175.124 175.124 174.164 0.960 RESID 26 (S): CA 58.757 58.757 58.788 -0.032 RESID 26 (S): CB 63.812 63.812 62.209 1.603 RESID 26 (S): H 7.796 7.796 8.263 -0.467 RESID 27 (S): N 116.655 116.655 113.241 3.414 RESID 27 (S): HA 4.386 4.386 4.077 0.309 RESID 27 (S): C 175.505 175.505 174.653 0.852 RESID 27 (S): CA 59.611 59.611 58.819 0.792 RESID 27 (S): CB 64.117 64.117 62.153 1.964 RESID 27 (S): H 8.046 8.046 8.510 -0.464 RESID 28 (G): N 111.049 111.049 106.047 5.002 RESID 28 (G): C 174.495 174.495 174.223 0.272 RESID 28 (G): CA 46.121 46.121 45.103 1.018 RESID 28 (G): H 8.304 8.304 7.871 0.433 RESID 29 (A): N 121.693 121.693 119.501 2.192 RESID 29 (A): HA 4.349 4.349 4.023 0.326 RESID 29 (A): C 177.695 177.695 176.622 1.073 RESID 29 (A): CA 53.111 53.111 53.361 -0.249 RESID 29 (A): CB 19.964 19.964 17.742 2.222 RESID 29 (A): H 7.941 7.941 7.971 -0.030 RESID 30 (L): N 117.996 117.996 116.857 1.139 RESID 30 (L): HA 4.182 4.182 4.421 -0.239 RESID 30 (L): C 177.484 177.484 177.503 -0.019 RESID 30 (L): CA 57.970 57.970 55.734 2.236 RESID 30 (L): CB 42.422 42.422 43.384 -0.962 RESID 30 (L): H 7.968 7.968 7.781 0.187 RESID 31 (I): N 117.106 117.106 120.845 -3.739 RESID 31 (I): HA 3.939 3.939 4.221 -0.282 RESID 31 (I): C 174.998 174.998 174.852 0.146 RESID 31 (I): CA 65.922 65.922 63.807 2.115 RESID 31 (I): CB 35.108 35.108 35.654 -0.546 RESID 31 (I): H 8.027 8.027 8.313 -0.286 RESID 32 (P): HA 4.284 4.284 4.301 -0.017 RESID 32 (P): C 178.663 178.663 177.999 0.664 RESID 32 (P): CA 65.993 65.993 65.794 0.199 RESID 32 (P): CB 31.056 31.056 30.824 0.232 RESID 33 (A): N 119.031 119.031 118.950 0.081 RESID 33 (A): HA 4.166 4.166 4.221 -0.055 RESID 33 (A): C 178.942 178.942 179.411 -0.469 RESID 33 (A): CA 55.540 55.540 54.304 1.236 RESID 33 (A): CB 18.485 18.485 18.461 0.024 RESID 33 (A): H 7.580 7.580 8.361 -0.781 RESID 34 (I): N 117.923 117.923 118.452 -0.529 RESID 34 (I): HA 3.699 3.699 3.817 -0.118 RESID 34 (I): C 177.833 177.833 177.098 0.735 RESID 34 (I): CA 65.112 65.112 63.519 1.593 RESID 34 (I): CB 37.351 37.351 38.045 -0.694 RESID 34 (I): H 8.234 8.234 7.547 0.687 RESID 35 (Y): N 118.746 118.746 119.234 -0.488 RESID 35 (Y): HA 4.115 4.115 4.129 -0.014 RESID 35 (Y): C 178.044 178.044 178.233 -0.189 RESID 35 (Y): CA 61.758 61.758 62.356 -0.598 RESID 35 (Y): CB 38.015 38.015 38.576 -0.561 RESID 35 (Y): H 8.355 8.355 7.592 0.763 RESID 36 (M): N 117.813 117.813 117.183 0.630 RESID 36 (M): HA 4.281 4.281 4.412 -0.131 RESID 36 (M): C 178.139 178.139 178.378 -0.239 RESID 36 (M): CA 58.482 58.482 58.682 -0.200 RESID 36 (M): CB 31.716 31.716 32.517 -0.801 RESID 36 (M): H 8.107 8.107 7.832 0.275 RESID 37 (L): N 120.311 120.311 118.983 1.328 RESID 37 (L): HA 4.075 4.075 4.112 -0.037 RESID 37 (L): C 178.399 178.399 177.496 0.903 RESID 37 (L): CA 58.470 58.470 57.119 1.351 RESID 37 (L): CB 41.953 41.953 41.077 0.876 RESID 37 (L): H 8.229 8.229 7.887 0.342 RESID 38 (V): N 118.080 118.080 116.814 1.266 RESID 38 (V): HA 3.525 3.525 4.132 -0.607 RESID 38 (V): C 178.139 178.139 175.711 2.428 RESID 38 (V): CA 67.152 67.152 63.403 3.749 RESID 38 (V): CB 31.450 31.450 32.765 -1.315 RESID 38 (V): H 8.363 8.363 7.317 1.046 RESID 39 (F): N 120.151 120.151 120.703 -0.552 RESID 39 (F): HA 4.223 4.223 4.758 -0.535 RESID 39 (F): C 178.544 178.544 175.073 3.471 RESID 39 (F): CA 61.326 61.326 58.229 3.097 RESID 39 (F): CB 38.916 38.916 40.656 -1.740 RESID 39 (F): H 8.306 8.306 8.332 -0.026 RESID 40 (L): N 121.004 121.004 114.649 6.355 RESID 40 (L): HA 4.023 4.023 4.532 -0.509 RESID 40 (L): C 179.704 179.704 176.848 2.856 RESID 40 (L): CA 57.938 57.938 55.193 2.745 RESID 40 (L): CB 42.292 42.292 41.988 0.304 RESID 40 (L): H 8.567 8.567 7.373 1.194 RESID 41 (L): N 119.593 119.593 122.216 -2.623 RESID 41 (L): HA 4.061 4.061 4.016 0.045 RESID 41 (L): C 178.966 178.966 177.771 1.195 RESID 41 (L): CA 57.696 57.696 57.846 -0.150 RESID 41 (L): CB 41.792 41.792 42.395 -0.603 RESID 41 (L): H 8.503 8.503 8.082 0.421 RESID 42 (G): N 105.838 105.838 101.768 4.070 RESID 42 (G): C 175.587 175.587 174.532 1.055 RESID 42 (G): CA 46.570 46.570 45.574 0.996 RESID 42 (G): H 8.355 8.355 7.773 0.582 RESID 43 (T): N 112.333 112.333 114.368 -2.035 RESID 43 (T): HA 4.290 4.290 4.386 -0.096 RESID 43 (T): C 175.765 175.765 175.075 0.690 RESID 43 (T): CA 63.680 63.680 62.481 1.199 RESID 43 (T): CB 69.626 69.626 68.668 0.958 RESID 43 (T): H 7.895 7.895 8.089 -0.194 RESID 44 (T): N 112.041 112.041 110.973 1.068 RESID 44 (T): HA 4.388 4.388 4.439 -0.051 RESID 44 (T): C 175.555 175.555 175.233 0.322 RESID 44 (T): CA 62.732 62.732 62.203 0.529 RESID 44 (T): CB 70.240 70.240 70.255 -0.015 RESID 44 (T): H 7.684 7.684 7.753 -0.069 RESID 45 (G): N 109.756 109.756 110.645 -0.889 RESID 45 (G): C 174.948 174.948 173.397 1.551 RESID 45 (G): CA 46.352 46.352 45.193 1.159 RESID 45 (G): H 8.058 8.058 8.151 -0.093 RESID 46 (N): N 117.561 117.561 119.413 -1.852 RESID 46 (N): HA 4.845 4.845 4.533 0.312 RESID 46 (N): C 175.853 175.853 175.021 0.832 RESID 46 (N): CA 54.092 54.092 53.666 0.426 RESID 46 (N): CB 39.513 39.513 38.638 0.875 RESID 46 (N): H 8.202 8.202 8.328 -0.126 RESID 47 (G): N 108.715 108.715 109.956 -1.241 RESID 47 (G): C 174.431 174.431 174.006 0.425 RESID 47 (G): CA 47.161 47.161 45.564 1.597 RESID 47 (G): H 8.600 8.600 8.514 0.086 RESID 48 (L): N 120.089 120.089 121.308 -1.219 RESID 48 (L): HA 4.319 4.319 4.926 -0.607 RESID 48 (L): C 179.243 179.243 176.902 2.341 RESID 48 (L): CA 57.316 57.316 55.278 2.038 RESID 48 (L): CB 41.838 41.838 43.254 -1.416 RESID 48 (L): H 8.003 8.003 7.830 0.173 RESID 49 (V): N 120.573 120.573 118.934 1.639 RESID 49 (V): HA 3.821 3.821 3.946 -0.125 RESID 49 (V): C 177.520 177.520 176.914 0.606 RESID 49 (V): CA 66.062 66.062 65.047 1.015 RESID 49 (V): CB 31.488 31.488 31.694 -0.206 RESID 49 (V): H 7.910 7.910 7.894 0.016 RESID 50 (L): N 119.718 119.718 119.285 0.433 RESID 50 (L): HA 4.027 4.027 4.518 -0.491 RESID 50 (L): C 178.169 178.169 178.465 -0.296 RESID 50 (L): CA 58.052 58.052 56.575 1.477 RESID 50 (L): CB 41.741 41.741 41.562 0.179 RESID 50 (L): H 7.860 7.860 7.742 0.118 RESID 51 (W): N 118.071 118.071 121.070 -2.999 RESID 51 (W): HA 4.542 4.542 4.531 0.011 RESID 51 (W): C 177.296 177.296 176.323 0.973 RESID 51 (W): CA 59.918 59.918 59.549 0.369 RESID 51 (W): CB 29.975 29.975 28.550 1.425 RESID 51 (W): H 8.109 8.109 8.176 -0.067 RESID 52 (T): N 113.243 113.243 112.894 0.349 RESID 52 (T): HA 3.773 3.773 4.001 -0.228 RESID 52 (T): C 176.402 176.402 175.726 0.676 RESID 52 (T): CA 66.690 66.690 64.091 2.599 RESID 52 (T): CB 68.921 68.921 69.131 -0.210 RESID 52 (T): H 8.072 8.072 7.802 0.270 RESID 53 (V): N 120.307 120.307 122.442 -2.135 RESID 53 (V): HA 3.663 3.663 3.773 -0.110 RESID 53 (V): C 177.362 177.362 176.944 0.418 RESID 53 (V): CA 66.292 66.292 65.856 0.436 RESID 53 (V): CB 31.717 31.717 31.766 -0.049 RESID 53 (V): H 8.006 8.006 7.530 0.476 RESID 54 (F): N 119.041 119.041 118.553 0.488 RESID 54 (F): HA 4.228 4.228 4.205 0.023 RESID 54 (F): C 177.476 177.476 175.806 1.670 RESID 54 (F): CA 60.892 60.892 59.557 1.335 RESID 54 (F): CB 38.596 38.596 38.768 -0.172 RESID 54 (F): H 8.143 8.143 7.794 0.349 RESID 55 (R): N 117.543 117.543 119.374 -1.831 RESID 55 (R): HA 3.863 3.863 3.060 0.803 RESID 55 (R): C 177.832 177.832 177.196 0.636 RESID 55 (R): CA 57.706 57.706 57.194 0.512 RESID 55 (R): CB 29.476 29.476 29.784 -0.308 RESID 55 (R): H 8.112 8.112 7.392 0.720 RESID 56 (K): N 118.390 118.390 117.621 0.769 RESID 56 (K): HA 4.163 4.163 3.841 0.322 RESID 56 (K): C 177.400 177.400 179.134 -1.734 RESID 56 (K): CA 57.710 57.710 58.635 -0.925 RESID 56 (K): CB 32.779 32.779 31.934 0.845 RESID 56 (K): H 7.789 7.789 7.516 0.273 RESID 57 (K): N 118.190 118.190 121.583 -3.393 RESID 57 (K): HA 4.259 4.259 4.144 0.115 RESID 57 (K): C 176.791 176.791 176.072 0.719 RESID 57 (K): CA 56.425 56.425 55.497 0.928 RESID 57 (K): CB 32.823 32.823 31.143 1.680 RESID 57 (K): H 7.821 7.821 7.443 0.378 RESID 58 (G): N 107.289 107.289 109.095 -1.806 RESID 58 (G): C 173.607 173.607 174.716 -1.109 RESID 58 (G): CA 45.474 45.474 44.764 0.710 RESID 58 (G): H 7.927 7.927 7.870 0.057 RESID 59 (H): N 116.847 116.847 123.074 -6.227 RESID 59 (H): HA 4.693 4.693 4.448 0.245 RESID 59 (H): C 174.153 174.153 176.164 -2.011 RESID 59 (H): CA 55.158 55.158 57.964 -2.806 RESID 59 (H): CB 28.915 28.915 30.430 -1.515 RESID 59 (H): H 8.120 8.120 7.557 0.563 RESID 60 (H): N 118.028 118.028 117.727 0.301 RESID 60 (H): HA 4.692 4.692 4.296 0.396 RESID 60 (H): C 173.987 173.987 173.540 0.447 RESID 60 (H): CA 55.508 55.508 56.535 -1.027 RESID 60 (H): CB 28.825 28.825 28.864 -0.039 RESID 60 (H): H 8.328 8.328 8.542 -0.214 RESID 61 (H): N 118.101 118.101 117.493 0.608 RESID 61 (H): HA 4.690 4.690 4.731 -0.041 RESID 61 (H): C 174.032 174.032 175.460 -1.428 RESID 61 (H): CA 55.718 55.718 56.502 -0.784 RESID 61 (H): CB 28.895 28.895 30.082 -1.187 RESID 61 (H): H 8.351 8.351 8.086 0.265 RESID 62 (H): N 118.704 118.704 124.568 -5.864 RESID 62 (H): HA 4.701 4.701 4.200 0.501 RESID 62 (H): C 173.803 173.803 175.387 -1.584 RESID 62 (H): CA 55.604 55.604 56.921 -1.317 RESID 62 (H): CB 29.163 29.163 30.045 -0.882 RESID 62 (H): H 8.381 8.381 8.792 -0.411 RESID 63 (H): N 118.853 118.853 117.342 1.511 RESID 63 (H): HA 4.681 4.681 3.922 0.759 RESID 63 (H): C 173.576 173.576 174.600 -1.024 RESID 63 (H): CA 55.698 55.698 57.097 -1.399 RESID 63 (H): CB 29.133 29.133 30.076 -0.943 RESID 63 (H): H 8.299 8.299 8.417 -0.118 N HA C CA CB H RESID 3 (E): -0.006 -0.141 -0.485 0.100 -0.462 -0.269 RESID 4 (G): 1.652 ----- 0.485 0.883 ----- 0.336 RESID 5 (G): -0.803 ----- 0.863 0.639 ----- 0.080 RESID 6 (D): -2.190 0.172 1.994 1.012 -1.081 0.677 RESID 7 (F): -2.076 -0.041 0.515 1.533 -0.245 0.484 RESID 8 (D): -3.003 0.495 0.352 -0.493 -1.287 -0.222 RESID 9 (N): 0.275 -0.116 1.106 1.681 -0.042 0.288 RESID 10 (Y): -1.656 0.032 -0.804 0.822 2.664 0.268 RESID 11 (Y): -5.913 0.183 -0.853 0.172 -0.287 -0.404 RESID 12 (G): 3.101 ----- 1.104 1.398 ----- -0.654 RESID 13 (A): -3.860 -0.019 0.657 1.506 0.783 -0.501 RESID 14 (D): -4.663 0.360 0.047 -1.355 -0.904 0.054 RESID 15 (N): -4.829 -0.043 -0.072 -0.174 -0.551 -0.344 RESID 16 (Q): -1.508 0.046 0.768 -0.396 2.582 0.139 RESID 17 (S): -0.495 -0.072 1.002 0.264 0.406 -0.297 RESID 18 (E): 0.244 -0.058 1.408 -0.423 -1.742 0.165 RESID 19 (C): -1.744 -0.118 0.071 -0.520 -2.550 -0.445 RESID 20 (E): 1.760 0.059 1.488 -1.404 -0.281 -0.955 RESID 21 (Y): 3.217 -0.085 0.462 -0.713 -0.102 -0.568 RESID 22 (T): -2.097 0.383 0.643 -0.931 0.477 -0.101 RESID 23 (D): 1.943 -0.082 -0.367 1.427 -0.408 -0.276 RESID 24 (W): 1.257 0.149 0.206 1.997 1.156 0.621 RESID 25 (K): -0.886 0.139 -1.035 -0.033 0.114 -0.046 RESID 26 (S): 0.633 0.274 0.960 -0.032 1.603 -0.467 RESID 27 (S): 3.414 0.309 0.852 0.792 1.964 -0.464 RESID 28 (G): 5.002 ----- 0.272 1.018 ----- 0.433 RESID 29 (A): 2.192 0.326 1.073 -0.249 2.222 -0.030 RESID 30 (L): 1.139 -0.239 -0.019 2.236 -0.962 0.187 RESID 31 (I): -3.739 -0.282 0.146 2.115 -0.546 -0.286 RESID 32 (P): ----- -0.017 0.664 0.199 0.232 ----- RESID 33 (A): 0.081 -0.055 -0.469 1.236 0.024 -0.781 RESID 34 (I): -0.529 -0.118 0.735 1.593 -0.694 0.687 RESID 35 (Y): -0.488 -0.014 -0.189 -0.598 -0.561 0.763 RESID 36 (M): 0.630 -0.131 -0.239 -0.200 -0.801 0.275 RESID 37 (L): 1.328 -0.037 0.903 1.351 0.876 0.342 RESID 38 (V): 1.266 -0.607 2.428 3.749 -1.315 1.046 RESID 39 (F): -0.552 -0.535 3.471 3.097 -1.740 -0.026 RESID 40 (L): 6.355 -0.509 2.856 2.745 0.304 1.194 RESID 41 (L): -2.623 0.045 1.195 -0.150 -0.603 0.421 RESID 42 (G): 4.070 ----- 1.055 0.996 ----- 0.582 RESID 43 (T): -2.035 -0.096 0.690 1.199 0.958 -0.194 RESID 44 (T): 1.068 -0.051 0.322 0.529 -0.015 -0.069 RESID 45 (G): -0.889 ----- 1.551 1.159 ----- -0.093 RESID 46 (N): -1.852 0.312 0.832 0.426 0.875 -0.126 RESID 47 (G): -1.241 ----- 0.425 1.597 ----- 0.086 RESID 48 (L): -1.219 -0.607 2.341 2.038 -1.416 0.173 RESID 49 (V): 1.639 -0.125 0.606 1.015 -0.206 0.016 RESID 50 (L): 0.433 -0.491 -0.296 1.477 0.179 0.118 RESID 51 (W): -2.999 0.011 0.973 0.369 1.425 -0.067 RESID 52 (T): 0.349 -0.228 0.676 2.599 -0.210 0.270 RESID 53 (V): -2.135 -0.110 0.418 0.436 -0.049 0.476 RESID 54 (F): 0.488 0.023 1.670 1.335 -0.172 0.349 RESID 55 (R): -1.831 0.803 0.636 0.512 -0.308 0.720 RESID 56 (K): 0.769 0.322 -1.734 -0.925 0.845 0.273 RESID 57 (K): -3.393 0.115 0.719 0.928 1.680 0.378 RESID 58 (G): -1.806 ----- -1.109 0.710 ----- 0.057 RESID 59 (H): -6.227 0.245 -2.011 -2.806 -1.515 0.563 RESID 60 (H): 0.301 0.396 0.447 -1.027 -0.039 -0.214 RESID 61 (H): 0.608 -0.041 -1.428 -0.784 -1.187 0.265 RESID 62 (H): -5.864 0.501 -1.584 -1.317 -0.882 -0.411 RESID 63 (H): 1.511 0.759 -1.024 -1.399 -0.943 -0.118 DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 61 Average Difference: 0.446 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 64 Average Difference: -0.044 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 62 Average Difference: -0.461 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 62 Average Difference: -0.555 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 54 Average Difference: 0.058 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 61 Average Difference: -0.072 +/- 0.434 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.925 0.837 RESID 2 (E): HA 4.438 4.438 4.137 0.301 RESID 2 (E): C 175.581 175.581 175.323 0.258 RESID 2 (E): CA 56.360 56.360 57.069 -0.709 RESID 2 (E): CB 29.582 29.582 29.092 0.490 RESID 2 (E): H 8.628 8.628 8.439 0.189 RESID 3 (E): N 121.071 121.071 119.410 1.661 RESID 3 (E): HA 4.381 4.381 4.436 -0.055 RESID 3 (E): C 176.457 176.457 176.825 -0.368 RESID 3 (E): CA 56.348 56.348 55.912 0.436 RESID 3 (E): CB 29.199 29.199 30.714 -1.515 RESID 3 (E): H 8.393 8.393 7.867 0.526 RESID 4 (G): N 109.717 109.717 108.857 0.860 RESID 4 (G): C 174.677 174.677 174.926 -0.249 RESID 4 (G): CA 45.641 45.641 45.127 0.514 RESID 4 (G): H 8.377 8.377 8.477 -0.100 RESID 5 (G): N 108.373 108.373 109.230 -0.857 RESID 5 (G): C 174.047 174.047 174.457 -0.410 RESID 5 (G): CA 45.572 45.572 46.416 -0.844 RESID 5 (G): H 8.115 8.115 8.154 -0.039 RESID 6 (D): N 118.996 118.996 119.839 -0.843 RESID 6 (D): HA 4.649 4.649 4.434 0.215 RESID 6 (D): C 175.903 175.903 176.184 -0.281 RESID 6 (D): CA 54.045 54.045 54.626 -0.581 RESID 6 (D): CB 39.344 39.344 40.761 -1.417 RESID 6 (D): H 8.166 8.166 8.892 -0.726 RESID 7 (F): N 119.750 119.750 122.768 -3.018 RESID 7 (F): HA 4.550 4.550 4.106 0.444 RESID 7 (F): C 175.919 175.919 174.736 1.183 RESID 7 (F): CA 58.932 58.932 59.670 -0.738 RESID 7 (F): CB 39.180 39.180 38.981 0.199 RESID 7 (F): H 8.151 8.151 8.236 -0.085 RESID 8 (D): N 118.526 118.526 120.364 -1.838 RESID 8 (D): HA 4.498 4.498 4.168 0.330 RESID 8 (D): C 175.787 175.787 175.132 0.655 RESID 8 (D): CA 54.635 54.635 54.991 -0.356 RESID 8 (D): CB 39.203 39.203 40.292 -1.089 RESID 8 (D): H 8.161 8.161 8.348 -0.187 RESID 9 (N): N 117.291 117.291 115.432 1.859 RESID 9 (N): HA 4.571 4.571 4.237 0.334 RESID 9 (N): C 175.142 175.142 174.019 1.123 RESID 9 (N): CA 53.934 53.934 53.280 0.654 RESID 9 (N): CB 38.792 38.792 37.492 1.300 RESID 9 (N): H 8.013 8.013 8.082 -0.069 RESID 10 (Y): N 119.112 119.112 114.535 4.577 RESID 10 (Y): HA 4.446 4.446 4.054 0.392 RESID 10 (Y): C 175.513 175.513 175.616 -0.103 RESID 10 (Y): CA 58.974 58.974 60.149 -1.175 RESID 10 (Y): CB 38.883 38.883 38.544 0.339 RESID 10 (Y): H 7.848 7.848 7.926 -0.078 RESID 11 (Y): N 119.438 119.438 118.249 1.189 RESID 11 (Y): HA 4.507 4.507 4.251 0.256 RESID 11 (Y): C 175.939 175.939 177.009 -1.070 RESID 11 (Y): CA 58.297 58.297 58.841 -0.544 RESID 11 (Y): CB 38.967 38.967 38.365 0.602 RESID 11 (Y): H 7.849 7.849 7.933 -0.084 RESID 12 (G): N 109.685 109.685 112.156 -2.471 RESID 12 (G): C 174.099 174.099 173.238 0.861 RESID 12 (G): CA 45.545 45.545 45.061 0.484 RESID 12 (G): H 7.792 7.792 8.436 -0.644 RESID 13 (A): N 123.072 123.072 121.464 1.608 RESID 13 (A): HA 4.275 4.275 3.930 0.345 RESID 13 (A): C 177.669 177.669 176.892 0.777 RESID 13 (A): CA 52.970 52.970 52.027 0.943 RESID 13 (A): CB 19.290 19.290 17.473 1.817 RESID 13 (A): H 7.880 7.880 8.014 -0.134 RESID 14 (D): N 117.540 117.540 117.785 -0.245 RESID 14 (D): HA 4.649 4.649 4.407 0.242 RESID 14 (D): C 175.649 175.649 175.759 -0.110 RESID 14 (D): CA 53.964 53.964 53.926 0.038 RESID 14 (D): CB 39.683 39.683 38.946 0.737 RESID 14 (D): H 8.281 8.281 8.552 -0.271 RESID 15 (N): N 118.400 118.400 119.112 -0.712 RESID 15 (N): HA 4.686 4.686 4.721 -0.035 RESID 15 (N): C 175.351 175.351 175.899 -0.548 RESID 15 (N): CA 53.608 53.608 53.484 0.124 RESID 15 (N): CB 38.942 38.942 39.866 -0.924 RESID 15 (N): H 8.137 8.137 8.708 -0.571 RESID 16 (Q): N 120.072 120.072 118.750 1.322 RESID 16 (Q): HA 4.360 4.360 4.311 0.049 RESID 16 (Q): C 176.206 176.206 176.143 0.063 RESID 16 (Q): CA 56.402 56.402 56.210 0.192 RESID 16 (Q): CB 29.169 29.169 28.308 0.861 RESID 16 (Q): H 8.284 8.284 8.366 -0.082 RESID 17 (S): N 116.112 116.112 116.512 -0.400 RESID 17 (S): HA 4.440 4.440 4.268 0.172 RESID 17 (S): C 174.568 174.568 174.017 0.551 RESID 17 (S): CA 58.911 58.911 58.937 -0.026 RESID 17 (S): CB 63.897 63.897 63.563 0.334 RESID 17 (S): H 8.211 8.211 7.560 0.651 RESID 18 (E): N 121.378 121.378 120.459 0.919 RESID 18 (E): HA 4.379 4.379 4.136 0.243 RESID 18 (E): C 175.934 175.934 174.827 1.107 RESID 18 (E): CA 56.406 56.406 57.603 -1.197 RESID 18 (E): CB 29.133 29.133 29.210 -0.077 RESID 18 (E): H 8.262 8.262 8.646 -0.384 RESID 19 (C): N 119.418 119.418 122.875 -3.457 RESID 19 (C): HA 4.444 4.444 4.642 -0.198 RESID 19 (C): C 174.568 174.568 174.027 0.541 RESID 19 (C): CA 58.839 58.839 58.921 -0.082 RESID 19 (C): CB 27.973 27.973 26.974 0.999 RESID 19 (C): H 8.182 8.182 8.570 -0.388 RESID 20 (E): N 122.737 122.737 120.036 2.701 RESID 20 (E): HA 4.307 4.307 4.354 -0.047 RESID 20 (E): C 176.083 176.083 175.737 0.346 RESID 20 (E): CA 56.540 56.540 56.196 0.344 RESID 20 (E): CB 28.866 28.866 29.648 -0.782 RESID 20 (E): H 8.303 8.303 7.949 0.354 RESID 21 (Y): N 119.549 119.549 123.474 -3.925 RESID 21 (Y): HA 4.474 4.474 4.217 0.257 RESID 21 (Y): C 175.826 175.826 174.660 1.166 RESID 21 (Y): CA 58.671 58.671 58.471 0.201 RESID 21 (Y): CB 38.589 38.589 36.639 1.950 RESID 21 (Y): H 7.888 7.888 8.326 -0.438 RESID 22 (T): N 112.218 112.218 115.004 -2.786 RESID 22 (T): HA 4.163 4.163 4.331 -0.168 RESID 22 (T): C 174.737 174.737 174.122 0.615 RESID 22 (T): CA 62.778 62.778 62.813 -0.035 RESID 22 (T): CB 69.531 69.531 70.452 -0.921 RESID 22 (T): H 7.683 7.683 8.170 -0.487 RESID 23 (D): N 121.090 121.090 121.709 -0.619 RESID 23 (D): HA 4.711 4.711 4.641 0.070 RESID 23 (D): C 176.279 176.279 176.714 -0.435 RESID 23 (D): CA 54.110 54.110 55.017 -0.907 RESID 23 (D): CB 39.338 39.338 41.619 -2.281 RESID 23 (D): H 8.059 8.059 7.918 0.141 RESID 24 (W): N 121.546 121.546 121.810 -0.264 RESID 24 (W): HA 4.486 4.486 4.449 0.037 RESID 24 (W): C 177.051 177.051 176.016 1.035 RESID 24 (W): CA 58.828 58.828 56.723 2.105 RESID 24 (W): CB 29.068 29.068 29.247 -0.179 RESID 24 (W): H 7.888 7.888 7.611 0.277 RESID 25 (K): N 120.106 120.106 123.565 -3.459 RESID 25 (K): HA 3.990 3.990 3.847 0.143 RESID 25 (K): C 176.764 176.764 175.255 1.509 RESID 25 (K): CA 57.722 57.722 57.190 0.532 RESID 25 (K): CB 32.301 32.301 30.672 1.629 RESID 25 (K): H 7.620 7.620 8.621 -1.001 RESID 26 (S): N 114.114 114.114 113.891 0.223 RESID 26 (S): HA 4.471 4.471 4.433 0.038 RESID 26 (S): C 175.124 175.124 173.566 1.558 RESID 26 (S): CA 58.757 58.757 58.036 0.721 RESID 26 (S): CB 63.812 63.812 63.860 -0.048 RESID 26 (S): H 7.796 7.796 7.949 -0.153 RESID 27 (S): N 116.655 116.655 113.359 3.296 RESID 27 (S): HA 4.386 4.386 4.145 0.241 RESID 27 (S): C 175.505 175.505 175.246 0.259 RESID 27 (S): CA 59.611 59.611 59.326 0.285 RESID 27 (S): CB 64.117 64.117 61.761 2.356 RESID 27 (S): H 8.046 8.046 8.366 -0.320 RESID 28 (G): N 111.049 111.049 107.793 3.256 RESID 28 (G): C 174.495 174.495 173.792 0.703 RESID 28 (G): CA 46.121 46.121 46.166 -0.046 RESID 28 (G): H 8.304 8.304 7.698 0.606 RESID 29 (A): N 121.693 121.693 121.640 0.053 RESID 29 (A): HA 4.349 4.349 4.637 -0.288 RESID 29 (A): C 177.695 177.695 176.785 0.910 RESID 29 (A): CA 53.111 53.111 51.571 1.540 RESID 29 (A): CB 19.964 19.964 19.405 0.559 RESID 29 (A): H 7.941 7.941 7.485 0.456 RESID 30 (L): N 117.996 117.996 121.834 -3.838 RESID 30 (L): HA 4.182 4.182 4.182 -0.000 RESID 30 (L): C 177.484 177.484 177.659 -0.175 RESID 30 (L): CA 57.970 57.970 57.399 0.571 RESID 30 (L): CB 42.422 42.422 42.457 -0.035 RESID 30 (L): H 7.968 7.968 8.058 -0.090 RESID 31 (I): N 117.106 117.106 117.840 -0.734 RESID 31 (I): HA 3.939 3.939 4.332 -0.393 RESID 31 (I): C 174.998 174.998 175.597 -0.599 RESID 31 (I): CA 65.922 65.922 62.610 3.312 RESID 31 (I): CB 35.108 35.108 35.755 -0.647 RESID 31 (I): H 8.027 8.027 8.131 -0.104 RESID 32 (P): HA 4.284 4.284 4.477 -0.193 RESID 32 (P): C 178.663 178.663 177.823 0.840 RESID 32 (P): CA 65.993 65.993 65.289 0.704 RESID 32 (P): CB 31.056 31.056 30.835 0.221 RESID 33 (A): N 119.031 119.031 118.710 0.321 RESID 33 (A): HA 4.166 4.166 4.249 -0.083 RESID 33 (A): C 178.942 178.942 179.710 -0.768 RESID 33 (A): CA 55.540 55.540 54.629 0.911 RESID 33 (A): CB 18.485 18.485 18.688 -0.203 RESID 33 (A): H 7.580 7.580 8.247 -0.667 RESID 34 (I): N 117.923 117.923 117.713 0.210 RESID 34 (I): HA 3.699 3.699 3.860 -0.161 RESID 34 (I): C 177.833 177.833 177.129 0.704 RESID 34 (I): CA 65.112 65.112 64.061 1.051 RESID 34 (I): CB 37.351 37.351 38.352 -1.001 RESID 34 (I): H 8.234 8.234 7.799 0.435 RESID 35 (Y): N 118.746 118.746 120.092 -1.346 RESID 35 (Y): HA 4.115 4.115 4.307 -0.192 RESID 35 (Y): C 178.044 178.044 177.707 0.337 RESID 35 (Y): CA 61.758 61.758 62.070 -0.312 RESID 35 (Y): CB 38.015 38.015 38.694 -0.679 RESID 35 (Y): H 8.355 8.355 7.564 0.791 RESID 36 (M): N 117.813 117.813 118.017 -0.204 RESID 36 (M): HA 4.281 4.281 4.473 -0.192 RESID 36 (M): C 178.139 178.139 177.647 0.492 RESID 36 (M): CA 58.482 58.482 58.851 -0.369 RESID 36 (M): CB 31.716 31.716 32.791 -1.075 RESID 36 (M): H 8.107 8.107 7.925 0.182 RESID 37 (L): N 120.311 120.311 119.227 1.084 RESID 37 (L): HA 4.075 4.075 4.228 -0.153 RESID 37 (L): C 178.399 178.399 177.120 1.279 RESID 37 (L): CA 58.470 58.470 56.796 1.674 RESID 37 (L): CB 41.953 41.953 40.552 1.401 RESID 37 (L): H 8.229 8.229 7.810 0.419 RESID 38 (V): N 118.080 118.080 116.858 1.222 RESID 38 (V): HA 3.525 3.525 4.139 -0.614 RESID 38 (V): C 178.139 178.139 175.719 2.420 RESID 38 (V): CA 67.152 67.152 62.992 4.160 RESID 38 (V): CB 31.450 31.450 33.433 -1.983 RESID 38 (V): H 8.363 8.363 7.537 0.826 RESID 39 (F): N 120.151 120.151 119.692 0.459 RESID 39 (F): HA 4.223 4.223 4.435 -0.212 RESID 39 (F): C 178.544 178.544 177.930 0.614 RESID 39 (F): CA 61.326 61.326 61.562 -0.236 RESID 39 (F): CB 38.916 38.916 40.319 -1.403 RESID 39 (F): H 8.306 8.306 7.588 0.718 RESID 40 (L): N 121.004 121.004 120.435 0.569 RESID 40 (L): HA 4.023 4.023 4.197 -0.174 RESID 40 (L): C 179.704 179.704 179.187 0.517 RESID 40 (L): CA 57.938 57.938 58.163 -0.224 RESID 40 (L): CB 42.292 42.292 41.133 1.159 RESID 40 (L): H 8.567 8.567 7.756 0.811 RESID 41 (L): N 119.593 119.593 120.046 -0.453 RESID 41 (L): HA 4.061 4.061 4.084 -0.023 RESID 41 (L): C 178.966 178.966 178.261 0.705 RESID 41 (L): CA 57.696 57.696 56.571 1.125 RESID 41 (L): CB 41.792 41.792 41.961 -0.169 RESID 41 (L): H 8.503 8.503 8.312 0.191 RESID 42 (G): N 105.838 105.838 103.504 2.334 RESID 42 (G): C 175.587 175.587 173.502 2.085 RESID 42 (G): CA 46.570 46.570 44.896 1.674 RESID 42 (G): H 8.355 8.355 7.976 0.379 RESID 43 (T): N 112.333 112.333 114.494 -2.161 RESID 43 (T): HA 4.290 4.290 4.680 -0.390 RESID 43 (T): C 175.765 175.765 174.384 1.381 RESID 43 (T): CA 63.680 63.680 61.672 2.008 RESID 43 (T): CB 69.626 69.626 70.626 -1.000 RESID 43 (T): H 7.895 7.895 7.580 0.315 RESID 44 (T): N 112.041 112.041 114.468 -2.427 RESID 44 (T): HA 4.388 4.388 3.974 0.414 RESID 44 (T): C 175.555 175.555 174.455 1.100 RESID 44 (T): CA 62.732 62.732 64.113 -1.381 RESID 44 (T): CB 70.240 70.240 67.652 2.588 RESID 44 (T): H 7.684 7.684 8.667 -0.983 RESID 45 (G): N 109.756 109.756 106.207 3.549 RESID 45 (G): C 174.948 174.948 173.609 1.339 RESID 45 (G): CA 46.352 46.352 44.915 1.437 RESID 45 (G): H 8.058 8.058 8.396 -0.338 RESID 46 (N): N 117.561 117.561 122.199 -4.638 RESID 46 (N): HA 4.845 4.845 4.912 -0.067 RESID 46 (N): C 175.853 175.853 174.407 1.446 RESID 46 (N): CA 54.092 54.092 52.807 1.285 RESID 46 (N): CB 39.513 39.513 38.218 1.295 RESID 46 (N): H 8.202 8.202 8.100 0.102 RESID 47 (G): N 108.715 108.715 108.715 0.000 RESID 47 (G): C 174.431 174.431 173.785 0.646 RESID 47 (G): CA 47.161 47.161 45.968 1.193 RESID 47 (G): H 8.600 8.600 7.938 0.662 RESID 48 (L): N 120.089 120.089 121.346 -1.257 RESID 48 (L): HA 4.319 4.319 4.867 -0.547 RESID 48 (L): C 179.243 179.243 177.191 2.052 RESID 48 (L): CA 57.316 57.316 55.061 2.255 RESID 48 (L): CB 41.838 41.838 43.165 -1.327 RESID 48 (L): H 8.003 8.003 7.781 0.222 RESID 49 (V): N 120.573 120.573 120.289 0.284 RESID 49 (V): HA 3.821 3.821 3.896 -0.075 RESID 49 (V): C 177.520 177.520 176.932 0.588 RESID 49 (V): CA 66.062 66.062 65.140 0.922 RESID 49 (V): CB 31.488 31.488 31.369 0.119 RESID 49 (V): H 7.910 7.910 7.963 -0.053 RESID 50 (L): N 119.718 119.718 114.143 5.575 RESID 50 (L): HA 4.027 4.027 4.710 -0.683 RESID 50 (L): C 178.169 178.169 177.442 0.727 RESID 50 (L): CA 58.052 58.052 55.074 2.978 RESID 50 (L): CB 41.741 41.741 40.358 1.383 RESID 50 (L): H 7.860 7.860 7.872 -0.012 RESID 51 (W): N 118.071 118.071 123.219 -5.148 RESID 51 (W): HA 4.542 4.542 4.768 -0.226 RESID 51 (W): C 177.296 177.296 177.149 0.147 RESID 51 (W): CA 59.918 59.918 59.522 0.396 RESID 51 (W): CB 29.975 29.975 30.155 -0.180 RESID 51 (W): H 8.109 8.109 7.678 0.431 RESID 52 (T): N 113.243 113.243 115.691 -2.448 RESID 52 (T): HA 3.773 3.773 4.013 -0.240 RESID 52 (T): C 176.402 176.402 176.502 -0.100 RESID 52 (T): CA 66.690 66.690 66.061 0.629 RESID 52 (T): CB 68.921 68.921 68.442 0.479 RESID 52 (T): H 8.072 8.072 7.761 0.311 RESID 53 (V): N 120.307 120.307 120.419 -0.112 RESID 53 (V): HA 3.663 3.663 3.815 -0.152 RESID 53 (V): C 177.362 177.362 176.902 0.460 RESID 53 (V): CA 66.292 66.292 65.646 0.646 RESID 53 (V): CB 31.717 31.717 31.912 -0.195 RESID 53 (V): H 8.006 8.006 7.709 0.297 RESID 54 (F): N 119.041 119.041 118.764 0.277 RESID 54 (F): HA 4.228 4.228 4.342 -0.114 RESID 54 (F): C 177.476 177.476 175.079 2.397 RESID 54 (F): CA 60.892 60.892 58.864 2.028 RESID 54 (F): CB 38.596 38.596 39.250 -0.654 RESID 54 (F): H 8.143 8.143 7.386 0.757 RESID 55 (R): N 117.543 117.543 120.025 -2.482 RESID 55 (R): HA 3.863 3.863 3.222 0.641 RESID 55 (R): C 177.832 177.832 177.697 0.135 RESID 55 (R): CA 57.706 57.706 56.099 1.607 RESID 55 (R): CB 29.476 29.476 29.811 -0.334 RESID 55 (R): H 8.112 8.112 7.016 1.096 RESID 56 (K): N 118.390 118.390 119.195 -0.805 RESID 56 (K): HA 4.163 4.163 3.975 0.188 RESID 56 (K): C 177.400 177.400 177.961 -0.561 RESID 56 (K): CA 57.710 57.710 58.637 -0.927 RESID 56 (K): CB 32.779 32.779 31.828 0.951 RESID 56 (K): H 7.789 7.789 7.563 0.226 RESID 57 (K): N 118.190 118.190 119.577 -1.387 RESID 57 (K): HA 4.259 4.259 4.275 -0.016 RESID 57 (K): C 176.791 176.791 176.805 -0.014 RESID 57 (K): CA 56.425 56.425 55.163 1.262 RESID 57 (K): CB 32.823 32.823 31.736 1.087 RESID 57 (K): H 7.821 7.821 7.389 0.432 RESID 58 (G): N 107.289 107.289 109.525 -2.236 RESID 58 (G): C 173.607 173.607 174.608 -1.001 RESID 58 (G): CA 45.474 45.474 47.087 -1.613 RESID 58 (G): H 7.927 7.927 8.396 -0.469 RESID 59 (H): N 116.847 116.847 120.944 -4.097 RESID 59 (H): HA 4.693 4.693 4.905 -0.212 RESID 59 (H): C 174.153 174.153 174.321 -0.168 RESID 59 (H): CA 55.158 55.158 56.339 -1.181 RESID 59 (H): CB 28.915 28.915 32.970 -4.055 RESID 59 (H): H 8.120 8.120 8.475 -0.355 RESID 60 (H): N 118.028 118.028 116.258 1.770 RESID 60 (H): HA 4.692 4.692 4.943 -0.251 RESID 60 (H): C 173.987 173.987 174.707 -0.720 RESID 60 (H): CA 55.508 55.508 55.316 0.192 RESID 60 (H): CB 28.825 28.825 32.749 -3.924 RESID 60 (H): H 8.328 8.328 8.508 -0.180 RESID 61 (H): N 118.101 118.101 117.373 0.728 RESID 61 (H): HA 4.690 4.690 4.580 0.110 RESID 61 (H): C 174.032 174.032 176.343 -2.311 RESID 61 (H): CA 55.718 55.718 56.877 -1.159 RESID 61 (H): CB 28.895 28.895 30.583 -1.688 RESID 61 (H): H 8.351 8.351 8.339 0.012 RESID 62 (H): N 118.704 118.704 119.677 -0.973 RESID 62 (H): HA 4.701 4.701 4.367 0.334 RESID 62 (H): C 173.803 173.803 175.669 -1.866 RESID 62 (H): CA 55.604 55.604 57.813 -2.209 RESID 62 (H): CB 29.163 29.163 30.366 -1.202 RESID 62 (H): H 8.381 8.381 8.329 0.052 RESID 63 (H): N 118.853 118.853 119.306 -0.453 RESID 63 (H): HA 4.681 4.681 4.315 0.366 RESID 63 (H): C 173.576 173.576 175.420 -1.844 RESID 63 (H): CA 55.698 55.698 56.707 -1.009 RESID 63 (H): CB 29.133 29.133 28.516 0.617 RESID 63 (H): H 8.299 8.299 8.602 -0.303 N HA C CA CB H RESID 3 (E): 1.661 -0.055 -0.368 0.436 -1.515 0.526 RESID 4 (G): 0.860 ----- -0.249 0.514 ----- -0.100 RESID 5 (G): -0.857 ----- -0.410 -0.844 ----- -0.039 RESID 6 (D): -0.843 0.215 -0.281 -0.581 -1.417 -0.726 RESID 7 (F): -3.018 0.444 1.183 -0.738 0.199 -0.085 RESID 8 (D): -1.838 0.330 0.655 -0.356 -1.089 -0.187 RESID 9 (N): 1.859 0.334 1.123 0.654 1.300 -0.069 RESID 10 (Y): 4.577 0.392 -0.103 -1.175 0.339 -0.078 RESID 11 (Y): 1.189 0.256 -1.070 -0.544 0.602 -0.084 RESID 12 (G): -2.471 ----- 0.861 0.484 ----- -0.644 RESID 13 (A): 1.608 0.345 0.777 0.943 1.817 -0.134 RESID 14 (D): -0.245 0.242 -0.110 0.038 0.737 -0.271 RESID 15 (N): -0.712 -0.035 -0.548 0.124 -0.924 -0.571 RESID 16 (Q): 1.322 0.049 0.063 0.192 0.861 -0.082 RESID 17 (S): -0.400 0.172 0.551 -0.026 0.334 0.651 RESID 18 (E): 0.919 0.243 1.107 -1.197 -0.077 -0.384 RESID 19 (C): -3.457 -0.198 0.541 -0.082 0.999 -0.388 RESID 20 (E): 2.701 -0.047 0.346 0.344 -0.782 0.354 RESID 21 (Y): -3.925 0.257 1.166 0.201 1.950 -0.438 RESID 22 (T): -2.786 -0.168 0.615 -0.035 -0.921 -0.487 RESID 23 (D): -0.619 0.070 -0.435 -0.907 -2.281 0.141 RESID 24 (W): -0.264 0.037 1.035 2.105 -0.179 0.277 RESID 25 (K): -3.459 0.143 1.509 0.532 1.629 -1.001 RESID 26 (S): 0.223 0.038 1.558 0.721 -0.048 -0.153 RESID 27 (S): 3.296 0.241 0.259 0.285 2.356 -0.320 RESID 28 (G): 3.256 ----- 0.703 -0.046 ----- 0.606 RESID 29 (A): 0.053 -0.288 0.910 1.540 0.559 0.456 RESID 30 (L): -3.838 -0.000 -0.175 0.571 -0.035 -0.090 RESID 31 (I): -0.734 -0.393 -0.599 3.312 -0.647 -0.104 RESID 32 (P): ----- -0.193 0.840 0.704 0.221 ----- RESID 33 (A): 0.321 -0.083 -0.768 0.911 -0.203 -0.667 RESID 34 (I): 0.210 -0.161 0.704 1.051 -1.001 0.435 RESID 35 (Y): -1.346 -0.192 0.337 -0.312 -0.679 0.791 RESID 36 (M): -0.204 -0.192 0.492 -0.369 -1.075 0.182 RESID 37 (L): 1.084 -0.153 1.279 1.674 1.401 0.419 RESID 38 (V): 1.222 -0.614 2.420 4.160 -1.983 0.826 RESID 39 (F): 0.459 -0.212 0.614 -0.236 -1.403 0.718 RESID 40 (L): 0.569 -0.174 0.517 -0.224 1.159 0.811 RESID 41 (L): -0.453 -0.023 0.705 1.125 -0.169 0.191 RESID 42 (G): 2.334 ----- 2.085 1.674 ----- 0.379 RESID 43 (T): -2.161 -0.390 1.381 2.008 -1.000 0.315 RESID 44 (T): -2.427 0.414 1.100 -1.381 2.588 -0.983 RESID 45 (G): 3.549 ----- 1.339 1.437 ----- -0.338 RESID 46 (N): -4.638 -0.067 1.446 1.285 1.295 0.102 RESID 47 (G): 0.000 ----- 0.646 1.193 ----- 0.662 RESID 48 (L): -1.257 -0.547 2.052 2.255 -1.327 0.222 RESID 49 (V): 0.284 -0.075 0.588 0.922 0.119 -0.053 RESID 50 (L): 5.575 -0.683 0.727 2.978 1.383 -0.012 RESID 51 (W): -5.148 -0.226 0.147 0.396 -0.180 0.431 RESID 52 (T): -2.448 -0.240 -0.100 0.629 0.479 0.311 RESID 53 (V): -0.112 -0.152 0.460 0.646 -0.195 0.297 RESID 54 (F): 0.277 -0.114 2.397 2.028 -0.654 0.757 RESID 55 (R): -2.482 0.641 0.135 1.607 -0.334 1.096 RESID 56 (K): -0.805 0.188 -0.561 -0.927 0.951 0.226 RESID 57 (K): -1.387 -0.016 -0.014 1.262 1.087 0.432 RESID 58 (G): -2.236 ----- -1.001 -1.613 ----- -0.469 RESID 59 (H): -4.097 -0.212 -0.168 -1.181 -4.055 -0.355 RESID 60 (H): 1.770 -0.251 -0.720 0.192 -3.924 -0.180 RESID 61 (H): 0.728 0.110 -2.311 -1.159 -1.688 0.012 RESID 62 (H): -0.973 0.334 -1.866 -2.209 -1.202 0.052 RESID 63 (H): -0.453 0.366 -1.844 -1.009 0.617 -0.303 DATA CS_STAT_INFO N RMS: 2.232 ppm Count: 61 Average Difference: 0.317 +/- 2.227 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 64 Average Difference: -0.016 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 62 Average Difference: -0.386 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 62 Average Difference: -0.408 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 54 Average Difference: 0.102 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 61 Average Difference: -0.050 +/- 0.461 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 122.665 0.097 RESID 2 (E): HA 4.438 4.438 4.213 0.225 RESID 2 (E): C 175.581 175.581 175.825 -0.244 RESID 2 (E): CA 56.360 56.360 56.704 -0.344 RESID 2 (E): CB 29.582 29.582 29.709 -0.127 RESID 2 (E): H 8.628 8.628 8.623 0.005 RESID 3 (E): N 121.071 121.071 123.264 -2.193 RESID 3 (E): HA 4.381 4.381 4.389 -0.008 RESID 3 (E): C 176.457 176.457 176.841 -0.384 RESID 3 (E): CA 56.348 56.348 56.403 -0.055 RESID 3 (E): CB 29.199 29.199 29.268 -0.069 RESID 3 (E): H 8.393 8.393 8.659 -0.266 RESID 4 (G): N 109.717 109.717 107.955 1.762 RESID 4 (G): C 174.677 174.677 174.684 -0.007 RESID 4 (G): CA 45.641 45.641 44.606 1.035 RESID 4 (G): H 8.377 8.377 7.648 0.729 RESID 5 (G): N 108.373 108.373 107.055 1.318 RESID 5 (G): C 174.047 174.047 173.669 0.378 RESID 5 (G): CA 45.572 45.572 45.087 0.485 RESID 5 (G): H 8.115 8.115 7.999 0.116 RESID 6 (D): N 118.996 118.996 121.490 -2.494 RESID 6 (D): HA 4.649 4.649 4.728 -0.079 RESID 6 (D): C 175.903 175.903 175.763 0.140 RESID 6 (D): CA 54.045 54.045 53.776 0.269 RESID 6 (D): CB 39.344 39.344 42.828 -3.484 RESID 6 (D): H 8.166 8.166 8.275 -0.109 RESID 7 (F): N 119.750 119.750 123.977 -4.227 RESID 7 (F): HA 4.550 4.550 4.024 0.526 RESID 7 (F): C 175.919 175.919 174.313 1.606 RESID 7 (F): CA 58.932 58.932 58.839 0.093 RESID 7 (F): CB 39.180 39.180 38.885 0.295 RESID 7 (F): H 8.151 8.151 8.741 -0.590 RESID 8 (D): N 118.526 118.526 121.277 -2.751 RESID 8 (D): HA 4.498 4.498 4.497 0.001 RESID 8 (D): C 175.787 175.787 174.927 0.860 RESID 8 (D): CA 54.635 54.635 54.144 0.491 RESID 8 (D): CB 39.203 39.203 41.019 -1.816 RESID 8 (D): H 8.161 8.161 7.986 0.175 RESID 9 (N): N 117.291 117.291 118.506 -1.215 RESID 9 (N): HA 4.571 4.571 4.712 -0.141 RESID 9 (N): C 175.142 175.142 174.304 0.838 RESID 9 (N): CA 53.934 53.934 52.274 1.660 RESID 9 (N): CB 38.792 38.792 38.498 0.294 RESID 9 (N): H 8.013 8.013 7.630 0.383 RESID 10 (Y): N 119.112 119.112 120.223 -1.111 RESID 10 (Y): HA 4.446 4.446 3.931 0.515 RESID 10 (Y): C 175.513 175.513 176.466 -0.953 RESID 10 (Y): CA 58.974 58.974 58.202 0.772 RESID 10 (Y): CB 38.883 38.883 38.455 0.428 RESID 10 (Y): H 7.848 7.848 7.468 0.380 RESID 11 (Y): N 119.438 119.438 117.414 2.024 RESID 11 (Y): HA 4.507 4.507 4.478 0.029 RESID 11 (Y): C 175.939 175.939 176.895 -0.956 RESID 11 (Y): CA 58.297 58.297 57.693 0.604 RESID 11 (Y): CB 38.967 38.967 38.199 0.768 RESID 11 (Y): H 7.849 7.849 7.597 0.252 RESID 12 (G): N 109.685 109.685 109.095 0.590 RESID 12 (G): C 174.099 174.099 174.009 0.090 RESID 12 (G): CA 45.545 45.545 45.162 0.383 RESID 12 (G): H 7.792 7.792 8.586 -0.794 RESID 13 (A): N 123.072 123.072 122.568 0.504 RESID 13 (A): HA 4.275 4.275 4.515 -0.240 RESID 13 (A): C 177.669 177.669 175.551 2.118 RESID 13 (A): CA 52.970 52.970 51.419 1.551 RESID 13 (A): CB 19.290 19.290 20.200 -0.910 RESID 13 (A): H 7.880 7.880 8.042 -0.162 RESID 14 (D): N 117.540 117.540 119.075 -1.535 RESID 14 (D): HA 4.649 4.649 4.451 0.198 RESID 14 (D): C 175.649 175.649 175.394 0.255 RESID 14 (D): CA 53.964 53.964 54.758 -0.794 RESID 14 (D): CB 39.683 39.683 39.431 0.252 RESID 14 (D): H 8.281 8.281 8.427 -0.146 RESID 15 (N): N 118.400 118.400 120.673 -2.273 RESID 15 (N): HA 4.686 4.686 4.689 -0.003 RESID 15 (N): C 175.351 175.351 175.793 -0.442 RESID 15 (N): CA 53.608 53.608 54.056 -0.448 RESID 15 (N): CB 38.942 38.942 40.082 -1.140 RESID 15 (N): H 8.137 8.137 8.328 -0.191 RESID 16 (Q): N 120.072 120.072 119.763 0.309 RESID 16 (Q): HA 4.360 4.360 4.173 0.187 RESID 16 (Q): C 176.206 176.206 176.058 0.148 RESID 16 (Q): CA 56.402 56.402 56.396 0.006 RESID 16 (Q): CB 29.169 29.169 27.871 1.298 RESID 16 (Q): H 8.284 8.284 7.770 0.514 RESID 17 (S): N 116.112 116.112 116.786 -0.674 RESID 17 (S): HA 4.440 4.440 4.178 0.262 RESID 17 (S): C 174.568 174.568 174.362 0.206 RESID 17 (S): CA 58.911 58.911 59.232 -0.321 RESID 17 (S): CB 63.897 63.897 63.647 0.250 RESID 17 (S): H 8.211 8.211 7.565 0.646 RESID 18 (E): N 121.378 121.378 120.958 0.420 RESID 18 (E): HA 4.379 4.379 4.114 0.265 RESID 18 (E): C 175.934 175.934 174.674 1.260 RESID 18 (E): CA 56.406 56.406 57.407 -1.001 RESID 18 (E): CB 29.133 29.133 29.556 -0.423 RESID 18 (E): H 8.262 8.262 8.597 -0.335 RESID 19 (C): N 119.418 119.418 121.456 -2.038 RESID 19 (C): HA 4.444 4.444 4.745 -0.301 RESID 19 (C): C 174.568 174.568 174.229 0.339 RESID 19 (C): CA 58.839 58.839 58.641 0.199 RESID 19 (C): CB 27.973 27.973 29.757 -1.784 RESID 19 (C): H 8.182 8.182 8.143 0.039 RESID 20 (E): N 122.737 122.737 120.192 2.545 RESID 20 (E): HA 4.307 4.307 3.914 0.393 RESID 20 (E): C 176.083 176.083 176.824 -0.741 RESID 20 (E): CA 56.540 56.540 57.861 -1.321 RESID 20 (E): CB 28.866 28.866 29.701 -0.835 RESID 20 (E): H 8.303 8.303 8.787 -0.484 RESID 21 (Y): N 119.549 119.549 115.185 4.364 RESID 21 (Y): HA 4.474 4.474 4.244 0.230 RESID 21 (Y): C 175.826 175.826 174.174 1.652 RESID 21 (Y): CA 58.671 58.671 59.588 -0.917 RESID 21 (Y): CB 38.589 38.589 37.585 1.004 RESID 21 (Y): H 7.888 7.888 8.187 -0.299 RESID 22 (T): N 112.218 112.218 112.616 -0.398 RESID 22 (T): HA 4.163 4.163 3.064 1.099 RESID 22 (T): C 174.737 174.737 174.039 0.698 RESID 22 (T): CA 62.778 62.778 64.210 -1.432 RESID 22 (T): CB 69.531 69.531 68.691 0.840 RESID 22 (T): H 7.683 7.683 7.034 0.649 RESID 23 (D): N 121.090 121.090 120.682 0.408 RESID 23 (D): HA 4.711 4.711 4.657 0.054 RESID 23 (D): C 176.279 176.279 177.082 -0.803 RESID 23 (D): CA 54.110 54.110 53.273 0.837 RESID 23 (D): CB 39.338 39.338 40.431 -1.093 RESID 23 (D): H 8.059 8.059 7.289 0.770 RESID 24 (W): N 121.546 121.546 120.534 1.012 RESID 24 (W): HA 4.486 4.486 4.379 0.107 RESID 24 (W): C 177.051 177.051 176.688 0.363 RESID 24 (W): CA 58.828 58.828 57.630 1.198 RESID 24 (W): CB 29.068 29.068 28.024 1.044 RESID 24 (W): H 7.888 7.888 6.665 1.223 RESID 25 (K): N 120.106 120.106 120.576 -0.470 RESID 25 (K): HA 3.990 3.990 4.431 -0.441 RESID 25 (K): C 176.764 176.764 175.792 0.972 RESID 25 (K): CA 57.722 57.722 56.820 0.902 RESID 25 (K): CB 32.301 32.301 30.942 1.359 RESID 25 (K): H 7.620 7.620 8.082 -0.463 RESID 26 (S): N 114.114 114.114 121.448 -7.334 RESID 26 (S): HA 4.471 4.471 4.589 -0.118 RESID 26 (S): C 175.124 175.124 175.386 -0.262 RESID 26 (S): CA 58.757 58.757 58.869 -0.112 RESID 26 (S): CB 63.812 63.812 64.056 -0.244 RESID 26 (S): H 7.796 7.796 8.418 -0.622 RESID 27 (S): N 116.655 116.655 118.409 -1.754 RESID 27 (S): HA 4.386 4.386 4.587 -0.201 RESID 27 (S): C 175.505 175.505 175.555 -0.050 RESID 27 (S): CA 59.611 59.611 58.877 0.734 RESID 27 (S): CB 64.117 64.117 63.991 0.126 RESID 27 (S): H 8.046 8.046 8.504 -0.458 RESID 28 (G): N 111.049 111.049 109.346 1.703 RESID 28 (G): C 174.495 174.495 173.933 0.562 RESID 28 (G): CA 46.121 46.121 45.091 1.030 RESID 28 (G): H 8.304 8.304 8.187 0.117 RESID 29 (A): N 121.693 121.693 120.310 1.383 RESID 29 (A): HA 4.349 4.349 4.003 0.346 RESID 29 (A): C 177.695 177.695 176.808 0.887 RESID 29 (A): CA 53.111 53.111 53.206 -0.095 RESID 29 (A): CB 19.964 19.964 17.959 2.005 RESID 29 (A): H 7.941 7.941 8.099 -0.158 RESID 30 (L): N 117.996 117.996 117.513 0.483 RESID 30 (L): HA 4.182 4.182 4.628 -0.446 RESID 30 (L): C 177.484 177.484 175.388 2.096 RESID 30 (L): CA 57.970 57.970 54.851 3.119 RESID 30 (L): CB 42.422 42.422 42.858 -0.436 RESID 30 (L): H 7.968 7.968 7.922 0.046 RESID 31 (I): N 117.106 117.106 117.682 -0.576 RESID 31 (I): HA 3.939 3.939 4.175 -0.236 RESID 31 (I): C 174.998 174.998 175.052 -0.054 RESID 31 (I): CA 65.922 65.922 62.660 3.262 RESID 31 (I): CB 35.108 35.108 37.122 -2.014 RESID 31 (I): H 8.027 8.027 8.113 -0.086 RESID 32 (P): HA 4.284 4.284 4.360 -0.076 RESID 32 (P): C 178.663 178.663 177.738 0.925 RESID 32 (P): CA 65.993 65.993 65.675 0.318 RESID 32 (P): CB 31.056 31.056 31.221 -0.165 RESID 33 (A): N 119.031 119.031 118.503 0.528 RESID 33 (A): HA 4.166 4.166 4.394 -0.228 RESID 33 (A): C 178.942 178.942 178.395 0.547 RESID 33 (A): CA 55.540 55.540 53.774 1.766 RESID 33 (A): CB 18.485 18.485 18.597 -0.112 RESID 33 (A): H 7.580 7.580 8.384 -0.804 RESID 34 (I): N 117.923 117.923 116.670 1.253 RESID 34 (I): HA 3.699 3.699 4.065 -0.366 RESID 34 (I): C 177.833 177.833 176.427 1.406 RESID 34 (I): CA 65.112 65.112 62.570 2.542 RESID 34 (I): CB 37.351 37.351 38.401 -1.050 RESID 34 (I): H 8.234 8.234 7.528 0.706 RESID 35 (Y): N 118.746 118.746 120.705 -1.959 RESID 35 (Y): HA 4.115 4.115 4.326 -0.211 RESID 35 (Y): C 178.044 178.044 176.493 1.551 RESID 35 (Y): CA 61.758 61.758 61.315 0.444 RESID 35 (Y): CB 38.015 38.015 39.030 -1.015 RESID 35 (Y): H 8.355 8.355 7.270 1.085 RESID 36 (M): N 117.813 117.813 116.446 1.367 RESID 36 (M): HA 4.281 4.281 4.509 -0.228 RESID 36 (M): C 178.139 178.139 177.329 0.810 RESID 36 (M): CA 58.482 58.482 56.728 1.754 RESID 36 (M): CB 31.716 31.716 33.233 -1.517 RESID 36 (M): H 8.107 8.107 7.639 0.468 RESID 37 (L): N 120.311 120.311 120.190 0.121 RESID 37 (L): HA 4.075 4.075 4.203 -0.128 RESID 37 (L): C 178.399 178.399 176.703 1.696 RESID 37 (L): CA 58.470 58.470 56.821 1.649 RESID 37 (L): CB 41.953 41.953 41.474 0.479 RESID 37 (L): H 8.229 8.229 7.906 0.323 RESID 38 (V): N 118.080 118.080 117.202 0.878 RESID 38 (V): HA 3.525 3.525 4.162 -0.637 RESID 38 (V): C 178.139 178.139 176.660 1.479 RESID 38 (V): CA 67.152 67.152 63.040 4.112 RESID 38 (V): CB 31.450 31.450 32.839 -1.389 RESID 38 (V): H 8.363 8.363 7.430 0.933 RESID 39 (F): N 120.151 120.151 120.221 -0.070 RESID 39 (F): HA 4.223 4.223 4.380 -0.157 RESID 39 (F): C 178.544 178.544 177.346 1.198 RESID 39 (F): CA 61.326 61.326 60.986 0.340 RESID 39 (F): CB 38.916 38.916 39.312 -0.396 RESID 39 (F): H 8.306 8.306 7.429 0.877 RESID 40 (L): N 121.004 121.004 118.183 2.821 RESID 40 (L): HA 4.023 4.023 4.343 -0.320 RESID 40 (L): C 179.704 179.704 178.409 1.295 RESID 40 (L): CA 57.938 57.938 57.169 0.769 RESID 40 (L): CB 42.292 42.292 41.000 1.292 RESID 40 (L): H 8.567 8.567 7.678 0.889 RESID 41 (L): N 119.593 119.593 116.920 2.673 RESID 41 (L): HA 4.061 4.061 4.144 -0.083 RESID 41 (L): C 178.966 178.966 178.052 0.914 RESID 41 (L): CA 57.696 57.696 56.497 1.199 RESID 41 (L): CB 41.792 41.792 41.409 0.383 RESID 41 (L): H 8.503 8.503 8.051 0.452 RESID 42 (G): N 105.838 105.838 101.933 3.905 RESID 42 (G): C 175.587 175.587 173.314 2.273 RESID 42 (G): CA 46.570 46.570 45.674 0.896 RESID 42 (G): H 8.355 8.355 8.099 0.256 RESID 43 (T): N 112.333 112.333 114.159 -1.826 RESID 43 (T): HA 4.290 4.290 4.493 -0.203 RESID 43 (T): C 175.765 175.765 173.477 2.288 RESID 43 (T): CA 63.680 63.680 62.227 1.453 RESID 43 (T): CB 69.626 69.626 69.222 0.404 RESID 43 (T): H 7.895 7.895 7.762 0.133 RESID 44 (T): N 112.041 112.041 119.893 -7.852 RESID 44 (T): HA 4.388 4.388 4.097 0.291 RESID 44 (T): C 175.555 175.555 173.052 2.503 RESID 44 (T): CA 62.732 62.732 63.508 -0.776 RESID 44 (T): CB 70.240 70.240 68.476 1.764 RESID 44 (T): H 7.684 7.684 8.901 -1.217 RESID 45 (G): N 109.756 109.756 106.447 3.309 RESID 45 (G): C 174.948 174.948 172.736 2.212 RESID 45 (G): CA 46.352 46.352 45.122 1.230 RESID 45 (G): H 8.058 8.058 8.130 -0.072 RESID 46 (N): N 117.561 117.561 117.579 -0.018 RESID 46 (N): HA 4.845 4.845 4.906 -0.061 RESID 46 (N): C 175.853 175.853 175.880 -0.027 RESID 46 (N): CA 54.092 54.092 52.326 1.766 RESID 46 (N): CB 39.513 39.513 40.325 -0.812 RESID 46 (N): H 8.202 8.202 8.240 -0.038 RESID 47 (G): N 108.715 108.715 109.507 -0.792 RESID 47 (G): C 174.431 174.431 174.561 -0.130 RESID 47 (G): CA 47.161 47.161 45.669 1.492 RESID 47 (G): H 8.600 8.600 8.244 0.356 RESID 48 (L): N 120.089 120.089 122.182 -2.093 RESID 48 (L): HA 4.319 4.319 4.304 0.015 RESID 48 (L): C 179.243 179.243 177.996 1.247 RESID 48 (L): CA 57.316 57.316 56.128 1.188 RESID 48 (L): CB 41.838 41.838 41.402 0.436 RESID 48 (L): H 8.003 8.003 8.057 -0.054 RESID 49 (V): N 120.573 120.573 118.592 1.981 RESID 49 (V): HA 3.821 3.821 4.110 -0.289 RESID 49 (V): C 177.520 177.520 177.697 -0.177 RESID 49 (V): CA 66.062 66.062 65.532 0.530 RESID 49 (V): CB 31.488 31.488 31.664 -0.176 RESID 49 (V): H 7.910 7.910 7.860 0.050 RESID 50 (L): N 119.718 119.718 117.222 2.496 RESID 50 (L): HA 4.027 4.027 4.331 -0.304 RESID 50 (L): C 178.169 178.169 178.044 0.125 RESID 50 (L): CA 58.052 58.052 57.150 0.902 RESID 50 (L): CB 41.741 41.741 40.592 1.149 RESID 50 (L): H 7.860 7.860 8.114 -0.254 RESID 51 (W): N 118.071 118.071 121.004 -2.933 RESID 51 (W): HA 4.542 4.542 4.782 -0.240 RESID 51 (W): C 177.296 177.296 176.644 0.652 RESID 51 (W): CA 59.918 59.918 58.882 1.036 RESID 51 (W): CB 29.975 29.975 29.360 0.615 RESID 51 (W): H 8.109 8.109 7.721 0.388 RESID 52 (T): N 113.243 113.243 117.204 -3.961 RESID 52 (T): HA 3.773 3.773 3.644 0.129 RESID 52 (T): C 176.402 176.402 176.247 0.155 RESID 52 (T): CA 66.690 66.690 65.910 0.780 RESID 52 (T): CB 68.921 68.921 68.628 0.293 RESID 52 (T): H 8.072 8.072 7.709 0.363 RESID 53 (V): N 120.307 120.307 120.664 -0.357 RESID 53 (V): HA 3.663 3.663 3.644 0.019 RESID 53 (V): C 177.362 177.362 177.042 0.320 RESID 53 (V): CA 66.292 66.292 66.188 0.104 RESID 53 (V): CB 31.717 31.717 31.828 -0.111 RESID 53 (V): H 8.006 8.006 7.511 0.495 RESID 54 (F): N 119.041 119.041 118.482 0.559 RESID 54 (F): HA 4.228 4.228 4.270 -0.042 RESID 54 (F): C 177.476 177.476 175.842 1.634 RESID 54 (F): CA 60.892 60.892 59.701 1.191 RESID 54 (F): CB 38.596 38.596 39.071 -0.474 RESID 54 (F): H 8.143 8.143 7.520 0.623 RESID 55 (R): N 117.543 117.543 118.680 -1.137 RESID 55 (R): HA 3.863 3.863 3.094 0.769 RESID 55 (R): C 177.832 177.832 178.103 -0.271 RESID 55 (R): CA 57.706 57.706 57.672 0.034 RESID 55 (R): CB 29.476 29.476 29.679 -0.203 RESID 55 (R): H 8.112 8.112 7.145 0.967 RESID 56 (K): N 118.390 118.390 118.515 -0.125 RESID 56 (K): HA 4.163 4.163 3.944 0.219 RESID 56 (K): C 177.400 177.400 179.061 -1.661 RESID 56 (K): CA 57.710 57.710 58.660 -0.950 RESID 56 (K): CB 32.779 32.779 31.878 0.901 RESID 56 (K): H 7.789 7.789 7.551 0.238 RESID 57 (K): N 118.190 118.190 120.677 -2.487 RESID 57 (K): HA 4.259 4.259 4.284 -0.025 RESID 57 (K): C 176.791 176.791 176.095 0.696 RESID 57 (K): CA 56.425 56.425 55.299 1.126 RESID 57 (K): CB 32.823 32.823 30.977 1.846 RESID 57 (K): H 7.821 7.821 7.334 0.487 RESID 58 (G): N 107.289 107.289 107.033 0.256 RESID 58 (G): C 173.607 173.607 174.242 -0.635 RESID 58 (G): CA 45.474 45.474 44.773 0.701 RESID 58 (G): H 7.927 7.927 7.527 0.400 RESID 59 (H): N 116.847 116.847 117.396 -0.549 RESID 59 (H): HA 4.693 4.693 4.519 0.174 RESID 59 (H): C 174.153 174.153 176.006 -1.853 RESID 59 (H): CA 55.158 55.158 56.555 -1.397 RESID 59 (H): CB 28.915 28.915 30.572 -1.657 RESID 59 (H): H 8.120 8.120 7.842 0.278 RESID 60 (H): N 118.028 118.028 118.104 -0.076 RESID 60 (H): HA 4.692 4.692 4.223 0.469 RESID 60 (H): C 173.987 173.987 175.070 -1.083 RESID 60 (H): CA 55.508 55.508 56.399 -0.891 RESID 60 (H): CB 28.825 28.825 29.979 -1.154 RESID 60 (H): H 8.328 8.328 8.357 -0.029 RESID 61 (H): N 118.101 118.101 119.878 -1.777 RESID 61 (H): HA 4.690 4.690 4.031 0.659 RESID 61 (H): C 174.032 174.032 176.106 -2.074 RESID 61 (H): CA 55.718 55.718 56.458 -0.740 RESID 61 (H): CB 28.895 28.895 29.927 -1.032 RESID 61 (H): H 8.351 8.351 7.834 0.517 RESID 62 (H): N 118.704 118.704 120.154 -1.450 RESID 62 (H): HA 4.701 4.701 4.423 0.278 RESID 62 (H): C 173.803 173.803 175.852 -2.049 RESID 62 (H): CA 55.604 55.604 58.345 -2.741 RESID 62 (H): CB 29.163 29.163 29.642 -0.479 RESID 62 (H): H 8.381 8.381 8.061 0.320 RESID 63 (H): N 118.853 118.853 118.489 0.364 RESID 63 (H): HA 4.681 4.681 4.498 0.183 RESID 63 (H): C 173.576 173.576 175.404 -1.828 RESID 63 (H): CA 55.698 55.698 55.333 0.365 RESID 63 (H): CB 29.133 29.133 27.290 1.843 RESID 63 (H): H 8.299 8.299 7.930 0.369 N HA C CA CB H RESID 3 (E): -2.193 -0.008 -0.384 -0.055 -0.069 -0.266 RESID 4 (G): 1.762 ----- -0.007 1.035 ----- 0.729 RESID 5 (G): 1.318 ----- 0.378 0.485 ----- 0.116 RESID 6 (D): -2.494 -0.079 0.140 0.269 -3.484 -0.109 RESID 7 (F): -4.227 0.526 1.606 0.093 0.295 -0.590 RESID 8 (D): -2.751 0.001 0.860 0.491 -1.816 0.175 RESID 9 (N): -1.215 -0.141 0.838 1.660 0.294 0.383 RESID 10 (Y): -1.111 0.515 -0.953 0.772 0.428 0.380 RESID 11 (Y): 2.024 0.029 -0.956 0.604 0.768 0.252 RESID 12 (G): 0.590 ----- 0.090 0.383 ----- -0.794 RESID 13 (A): 0.504 -0.240 2.118 1.551 -0.910 -0.162 RESID 14 (D): -1.535 0.198 0.255 -0.794 0.252 -0.146 RESID 15 (N): -2.273 -0.003 -0.442 -0.448 -1.140 -0.191 RESID 16 (Q): 0.309 0.187 0.148 0.006 1.298 0.514 RESID 17 (S): -0.674 0.262 0.206 -0.321 0.250 0.646 RESID 18 (E): 0.420 0.265 1.260 -1.001 -0.423 -0.335 RESID 19 (C): -2.038 -0.301 0.339 0.199 -1.784 0.039 RESID 20 (E): 2.545 0.393 -0.741 -1.321 -0.835 -0.484 RESID 21 (Y): 4.364 0.230 1.652 -0.917 1.004 -0.299 RESID 22 (T): -0.398 1.099 0.698 -1.432 0.840 0.649 RESID 23 (D): 0.408 0.054 -0.803 0.837 -1.093 0.770 RESID 24 (W): 1.012 0.107 0.363 1.198 1.044 1.223 RESID 25 (K): -0.470 -0.441 0.972 0.902 1.359 -0.463 RESID 26 (S): -7.334 -0.118 -0.262 -0.112 -0.244 -0.622 RESID 27 (S): -1.754 -0.201 -0.050 0.734 0.126 -0.458 RESID 28 (G): 1.703 ----- 0.562 1.030 ----- 0.117 RESID 29 (A): 1.383 0.346 0.887 -0.095 2.005 -0.158 RESID 30 (L): 0.483 -0.446 2.096 3.119 -0.436 0.046 RESID 31 (I): -0.576 -0.236 -0.054 3.262 -2.014 -0.086 RESID 32 (P): ----- -0.076 0.925 0.318 -0.165 ----- RESID 33 (A): 0.528 -0.228 0.547 1.766 -0.112 -0.804 RESID 34 (I): 1.253 -0.366 1.406 2.542 -1.050 0.706 RESID 35 (Y): -1.959 -0.211 1.551 0.444 -1.015 1.085 RESID 36 (M): 1.367 -0.228 0.810 1.754 -1.517 0.468 RESID 37 (L): 0.121 -0.128 1.696 1.649 0.479 0.323 RESID 38 (V): 0.878 -0.637 1.479 4.112 -1.389 0.933 RESID 39 (F): -0.070 -0.157 1.198 0.340 -0.396 0.877 RESID 40 (L): 2.821 -0.320 1.295 0.769 1.292 0.889 RESID 41 (L): 2.673 -0.083 0.914 1.199 0.383 0.452 RESID 42 (G): 3.905 ----- 2.273 0.896 ----- 0.256 RESID 43 (T): -1.826 -0.203 2.288 1.453 0.404 0.133 RESID 44 (T): -7.852 0.291 2.503 -0.776 1.764 -1.217 RESID 45 (G): 3.309 ----- 2.212 1.230 ----- -0.072 RESID 46 (N): -0.018 -0.061 -0.027 1.766 -0.812 -0.038 RESID 47 (G): -0.792 ----- -0.130 1.492 ----- 0.356 RESID 48 (L): -2.093 0.015 1.247 1.188 0.436 -0.054 RESID 49 (V): 1.981 -0.289 -0.177 0.530 -0.176 0.050 RESID 50 (L): 2.496 -0.304 0.125 0.902 1.149 -0.254 RESID 51 (W): -2.933 -0.240 0.652 1.036 0.615 0.388 RESID 52 (T): -3.961 0.129 0.155 0.780 0.293 0.363 RESID 53 (V): -0.357 0.019 0.320 0.104 -0.111 0.495 RESID 54 (F): 0.559 -0.042 1.634 1.191 -0.474 0.623 RESID 55 (R): -1.137 0.769 -0.271 0.034 -0.203 0.967 RESID 56 (K): -0.125 0.219 -1.661 -0.950 0.901 0.238 RESID 57 (K): -2.487 -0.025 0.696 1.126 1.846 0.487 RESID 58 (G): 0.256 ----- -0.635 0.701 ----- 0.400 RESID 59 (H): -0.549 0.174 -1.853 -1.397 -1.657 0.278 RESID 60 (H): -0.076 0.469 -1.083 -0.891 -1.154 -0.029 RESID 61 (H): -1.777 0.659 -2.074 -0.740 -1.032 0.517 RESID 62 (H): -1.450 0.278 -2.049 -2.741 -0.479 0.320 RESID 63 (H): 0.364 0.183 -1.828 0.365 1.843 0.369 DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 61 Average Difference: 0.313 +/- 2.281 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 64 Average Difference: -0.035 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 62 Average Difference: -0.399 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.294 ppm Count: 62 Average Difference: -0.548 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 54 Average Difference: 0.088 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 61 Average Difference: -0.170 +/- 0.495 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 120.851 1.911 RESID 2 (E): HA 4.438 4.438 4.108 0.330 RESID 2 (E): C 175.581 175.581 175.021 0.560 RESID 2 (E): CA 56.360 56.360 57.272 -0.912 RESID 2 (E): CB 29.582 29.582 28.171 1.411 RESID 2 (E): H 8.628 8.628 8.760 -0.132 RESID 3 (E): N 121.071 121.071 120.317 0.754 RESID 3 (E): HA 4.381 4.381 4.540 -0.159 RESID 3 (E): C 176.457 176.457 176.958 -0.501 RESID 3 (E): CA 56.348 56.348 55.944 0.404 RESID 3 (E): CB 29.199 29.199 31.243 -2.044 RESID 3 (E): H 8.393 8.393 8.151 0.242 RESID 4 (G): N 109.717 109.717 109.217 0.500 RESID 4 (G): C 174.677 174.677 173.644 1.033 RESID 4 (G): CA 45.641 45.641 44.884 0.757 RESID 4 (G): H 8.377 8.377 8.272 0.105 RESID 5 (G): N 108.373 108.373 108.322 0.051 RESID 5 (G): C 174.047 174.047 172.766 1.281 RESID 5 (G): CA 45.572 45.572 45.209 0.363 RESID 5 (G): H 8.115 8.115 7.684 0.431 RESID 6 (D): N 118.996 118.996 120.371 -1.375 RESID 6 (D): HA 4.649 4.649 4.820 -0.171 RESID 6 (D): C 175.903 175.903 175.184 0.719 RESID 6 (D): CA 54.045 54.045 53.468 0.577 RESID 6 (D): CB 39.344 39.344 43.360 -4.016 RESID 6 (D): H 8.166 8.166 8.152 0.014 RESID 7 (F): N 119.750 119.750 120.492 -0.742 RESID 7 (F): HA 4.550 4.550 4.691 -0.141 RESID 7 (F): C 175.919 175.919 174.822 1.097 RESID 7 (F): CA 58.932 58.932 58.610 0.322 RESID 7 (F): CB 39.180 39.180 40.806 -1.626 RESID 7 (F): H 8.151 8.151 8.394 -0.243 RESID 8 (D): N 118.526 118.526 124.338 -5.812 RESID 8 (D): HA 4.498 4.498 4.708 -0.210 RESID 8 (D): C 175.787 175.787 175.464 0.323 RESID 8 (D): CA 54.635 54.635 55.266 -0.631 RESID 8 (D): CB 39.203 39.203 41.297 -2.094 RESID 8 (D): H 8.161 8.161 8.347 -0.186 RESID 9 (N): N 117.291 117.291 118.625 -1.334 RESID 9 (N): HA 4.571 4.571 4.919 -0.348 RESID 9 (N): C 175.142 175.142 174.763 0.379 RESID 9 (N): CA 53.934 53.934 53.828 0.106 RESID 9 (N): CB 38.792 38.792 38.848 -0.056 RESID 9 (N): H 8.013 8.013 8.366 -0.353 RESID 10 (Y): N 119.112 119.112 120.036 -0.924 RESID 10 (Y): HA 4.446 4.446 4.205 0.241 RESID 10 (Y): C 175.513 175.513 175.774 -0.261 RESID 10 (Y): CA 58.974 58.974 59.670 -0.696 RESID 10 (Y): CB 38.883 38.883 38.133 0.750 RESID 10 (Y): H 7.848 7.848 8.416 -0.568 RESID 11 (Y): N 119.438 119.438 119.711 -0.273 RESID 11 (Y): HA 4.507 4.507 4.360 0.147 RESID 11 (Y): C 175.939 175.939 176.672 -0.733 RESID 11 (Y): CA 58.297 58.297 59.426 -1.129 RESID 11 (Y): CB 38.967 38.967 38.535 0.432 RESID 11 (Y): H 7.849 7.849 7.606 0.243 RESID 12 (G): N 109.685 109.685 112.221 -2.536 RESID 12 (G): C 174.099 174.099 174.170 -0.071 RESID 12 (G): CA 45.545 45.545 45.102 0.443 RESID 12 (G): H 7.792 7.792 8.438 -0.646 RESID 13 (A): N 123.072 123.072 124.826 -1.754 RESID 13 (A): HA 4.275 4.275 4.569 -0.294 RESID 13 (A): C 177.669 177.669 176.806 0.863 RESID 13 (A): CA 52.970 52.970 51.131 1.839 RESID 13 (A): CB 19.290 19.290 18.291 1.000 RESID 13 (A): H 7.880 7.880 8.361 -0.481 RESID 14 (D): N 117.540 117.540 122.625 -5.085 RESID 14 (D): HA 4.649 4.649 4.563 0.086 RESID 14 (D): C 175.649 175.649 175.500 0.149 RESID 14 (D): CA 53.964 53.964 55.192 -1.228 RESID 14 (D): CB 39.683 39.683 39.326 0.357 RESID 14 (D): H 8.281 8.281 8.213 0.068 RESID 15 (N): N 118.400 118.400 117.713 0.687 RESID 15 (N): HA 4.686 4.686 4.769 -0.083 RESID 15 (N): C 175.351 175.351 174.635 0.716 RESID 15 (N): CA 53.608 53.608 53.338 0.270 RESID 15 (N): CB 38.942 38.942 39.610 -0.668 RESID 15 (N): H 8.137 8.137 8.463 -0.326 RESID 16 (Q): N 120.072 120.072 119.913 0.159 RESID 16 (Q): HA 4.360 4.360 4.341 0.019 RESID 16 (Q): C 176.206 176.206 174.882 1.324 RESID 16 (Q): CA 56.402 56.402 54.881 1.521 RESID 16 (Q): CB 29.169 29.169 26.752 2.417 RESID 16 (Q): H 8.284 8.284 8.286 -0.002 RESID 17 (S): N 116.112 116.112 117.695 -1.583 RESID 17 (S): HA 4.440 4.440 4.498 -0.058 RESID 17 (S): C 174.568 174.568 173.671 0.897 RESID 17 (S): CA 58.911 58.911 57.981 0.930 RESID 17 (S): CB 63.897 63.897 63.243 0.654 RESID 17 (S): H 8.211 8.211 7.974 0.237 RESID 18 (E): N 121.378 121.378 126.466 -5.088 RESID 18 (E): HA 4.379 4.379 4.623 -0.244 RESID 18 (E): C 175.934 175.934 176.032 -0.098 RESID 18 (E): CA 56.406 56.406 55.697 0.709 RESID 18 (E): CB 29.133 29.133 32.983 -3.850 RESID 18 (E): H 8.262 8.262 8.386 -0.124 RESID 19 (C): N 119.418 119.418 121.112 -1.694 RESID 19 (C): HA 4.444 4.444 4.820 -0.376 RESID 19 (C): C 174.568 174.568 175.294 -0.726 RESID 19 (C): CA 58.839 58.839 59.277 -0.438 RESID 19 (C): CB 27.973 27.973 28.003 -0.030 RESID 19 (C): H 8.182 8.182 8.838 -0.656 RESID 20 (E): N 122.737 122.737 120.385 2.352 RESID 20 (E): HA 4.307 4.307 4.218 0.089 RESID 20 (E): C 176.083 176.083 177.049 -0.966 RESID 20 (E): CA 56.540 56.540 56.751 -0.211 RESID 20 (E): CB 28.866 28.866 30.309 -1.443 RESID 20 (E): H 8.303 8.303 8.133 0.170 RESID 21 (Y): N 119.549 119.549 118.530 1.019 RESID 21 (Y): HA 4.474 4.474 4.107 0.367 RESID 21 (Y): C 175.826 175.826 174.460 1.366 RESID 21 (Y): CA 58.671 58.671 59.667 -0.996 RESID 21 (Y): CB 38.589 38.589 37.634 0.955 RESID 21 (Y): H 7.888 7.888 8.252 -0.364 RESID 22 (T): N 112.218 112.218 110.382 1.836 RESID 22 (T): HA 4.163 4.163 2.866 1.297 RESID 22 (T): C 174.737 174.737 173.233 1.504 RESID 22 (T): CA 62.778 62.778 63.538 -0.760 RESID 22 (T): CB 69.531 69.531 69.341 0.190 RESID 22 (T): H 7.683 7.683 7.234 0.449 RESID 23 (D): N 121.090 121.090 121.282 -0.192 RESID 23 (D): HA 4.711 4.711 4.624 0.087 RESID 23 (D): C 176.279 176.279 177.587 -1.308 RESID 23 (D): CA 54.110 54.110 53.267 0.843 RESID 23 (D): CB 39.338 39.338 40.710 -1.372 RESID 23 (D): H 8.059 8.059 7.577 0.482 RESID 24 (W): N 121.546 121.546 122.422 -0.876 RESID 24 (W): HA 4.486 4.486 4.354 0.132 RESID 24 (W): C 177.051 177.051 176.103 0.948 RESID 24 (W): CA 58.828 58.828 57.455 1.373 RESID 24 (W): CB 29.068 29.068 27.538 1.530 RESID 24 (W): H 7.888 7.888 6.768 1.120 RESID 25 (K): N 120.106 120.106 121.351 -1.245 RESID 25 (K): HA 3.990 3.990 4.459 -0.469 RESID 25 (K): C 176.764 176.764 175.257 1.507 RESID 25 (K): CA 57.722 57.722 56.423 1.299 RESID 25 (K): CB 32.301 32.301 30.566 1.735 RESID 25 (K): H 7.620 7.620 8.150 -0.530 RESID 26 (S): N 114.114 114.114 119.267 -5.153 RESID 26 (S): HA 4.471 4.471 4.547 -0.076 RESID 26 (S): C 175.124 175.124 174.169 0.955 RESID 26 (S): CA 58.757 58.757 58.417 0.340 RESID 26 (S): CB 63.812 63.812 64.791 -0.979 RESID 26 (S): H 7.796 7.796 8.157 -0.361 RESID 27 (S): N 116.655 116.655 118.367 -1.712 RESID 27 (S): HA 4.386 4.386 4.185 0.201 RESID 27 (S): C 175.505 175.505 174.894 0.611 RESID 27 (S): CA 59.611 59.611 59.477 0.134 RESID 27 (S): CB 64.117 64.117 62.669 1.448 RESID 27 (S): H 8.046 8.046 8.782 -0.736 RESID 28 (G): N 111.049 111.049 105.898 5.151 RESID 28 (G): C 174.495 174.495 174.353 0.142 RESID 28 (G): CA 46.121 46.121 45.267 0.854 RESID 28 (G): H 8.304 8.304 8.337 -0.033 RESID 29 (A): N 121.693 121.693 119.939 1.754 RESID 29 (A): HA 4.349 4.349 3.943 0.406 RESID 29 (A): C 177.695 177.695 176.899 0.796 RESID 29 (A): CA 53.111 53.111 53.216 -0.105 RESID 29 (A): CB 19.964 19.964 17.890 2.074 RESID 29 (A): H 7.941 7.941 8.096 -0.155 RESID 30 (L): N 117.996 117.996 118.299 -0.303 RESID 30 (L): HA 4.182 4.182 4.406 -0.224 RESID 30 (L): C 177.484 177.484 176.543 0.941 RESID 30 (L): CA 57.970 57.970 54.923 3.047 RESID 30 (L): CB 42.422 42.422 42.944 -0.522 RESID 30 (L): H 7.968 7.968 7.748 0.220 RESID 31 (I): N 117.106 117.106 119.298 -2.192 RESID 31 (I): HA 3.939 3.939 4.138 -0.199 RESID 31 (I): C 174.998 174.998 174.628 0.370 RESID 31 (I): CA 65.922 65.922 62.366 3.556 RESID 31 (I): CB 35.108 35.108 36.499 -1.391 RESID 31 (I): H 8.027 8.027 7.971 0.056 RESID 32 (P): HA 4.284 4.284 4.405 -0.121 RESID 32 (P): C 178.663 178.663 178.005 0.658 RESID 32 (P): CA 65.993 65.993 66.069 -0.076 RESID 32 (P): CB 31.056 31.056 31.293 -0.237 RESID 33 (A): N 119.031 119.031 118.767 0.264 RESID 33 (A): HA 4.166 4.166 4.118 0.048 RESID 33 (A): C 178.942 178.942 179.300 -0.358 RESID 33 (A): CA 55.540 55.540 54.402 1.138 RESID 33 (A): CB 18.485 18.485 18.147 0.338 RESID 33 (A): H 7.580 7.580 8.551 -0.971 RESID 34 (I): N 117.923 117.923 117.695 0.228 RESID 34 (I): HA 3.699 3.699 3.800 -0.101 RESID 34 (I): C 177.833 177.833 177.420 0.413 RESID 34 (I): CA 65.112 65.112 64.075 1.037 RESID 34 (I): CB 37.351 37.351 38.183 -0.832 RESID 34 (I): H 8.234 8.234 7.388 0.846 RESID 35 (Y): N 118.746 118.746 119.747 -1.001 RESID 35 (Y): HA 4.115 4.115 4.175 -0.060 RESID 35 (Y): C 178.044 178.044 178.004 0.040 RESID 35 (Y): CA 61.758 61.758 61.960 -0.202 RESID 35 (Y): CB 38.015 38.015 38.595 -0.580 RESID 35 (Y): H 8.355 8.355 7.571 0.784 RESID 36 (M): N 117.813 117.813 117.431 0.382 RESID 36 (M): HA 4.281 4.281 4.367 -0.086 RESID 36 (M): C 178.139 178.139 178.092 0.047 RESID 36 (M): CA 58.482 58.482 58.652 -0.170 RESID 36 (M): CB 31.716 31.716 32.589 -0.873 RESID 36 (M): H 8.107 8.107 8.430 -0.323 RESID 37 (L): N 120.311 120.311 120.813 -0.502 RESID 37 (L): HA 4.075 4.075 4.179 -0.104 RESID 37 (L): C 178.399 178.399 176.899 1.500 RESID 37 (L): CA 58.470 58.470 57.639 0.831 RESID 37 (L): CB 41.953 41.953 42.125 -0.172 RESID 37 (L): H 8.229 8.229 7.675 0.554 RESID 38 (V): N 118.080 118.080 116.256 1.824 RESID 38 (V): HA 3.525 3.525 4.092 -0.567 RESID 38 (V): C 178.139 178.139 175.587 2.552 RESID 38 (V): CA 67.152 67.152 62.408 4.744 RESID 38 (V): CB 31.450 31.450 31.173 0.277 RESID 38 (V): H 8.363 8.363 7.202 1.161 RESID 39 (F): N 120.151 120.151 120.929 -0.778 RESID 39 (F): HA 4.223 4.223 4.767 -0.544 RESID 39 (F): C 178.544 178.544 175.120 3.424 RESID 39 (F): CA 61.326 61.326 59.479 1.847 RESID 39 (F): CB 38.916 38.916 42.592 -3.676 RESID 39 (F): H 8.306 8.306 8.132 0.174 RESID 40 (L): N 121.004 121.004 120.459 0.545 RESID 40 (L): HA 4.023 4.023 4.127 -0.104 RESID 40 (L): C 179.704 179.704 178.638 1.066 RESID 40 (L): CA 57.938 57.938 57.599 0.339 RESID 40 (L): CB 42.292 42.292 41.460 0.832 RESID 40 (L): H 8.567 8.567 7.698 0.869 RESID 41 (L): N 119.593 119.593 118.829 0.764 RESID 41 (L): HA 4.061 4.061 4.054 0.007 RESID 41 (L): C 178.966 178.966 178.813 0.153 RESID 41 (L): CA 57.696 57.696 56.469 1.227 RESID 41 (L): CB 41.792 41.792 41.431 0.361 RESID 41 (L): H 8.503 8.503 7.934 0.569 RESID 42 (G): N 105.838 105.838 105.123 0.715 RESID 42 (G): C 175.587 175.587 174.671 0.916 RESID 42 (G): CA 46.570 46.570 46.444 0.126 RESID 42 (G): H 8.355 8.355 7.630 0.725 RESID 43 (T): N 112.333 112.333 111.393 0.940 RESID 43 (T): HA 4.290 4.290 4.500 -0.210 RESID 43 (T): C 175.765 175.765 173.891 1.874 RESID 43 (T): CA 63.680 63.680 61.330 2.350 RESID 43 (T): CB 69.626 69.626 69.719 -0.092 RESID 43 (T): H 7.895 7.895 7.124 0.771 RESID 44 (T): N 112.041 112.041 114.655 -2.614 RESID 44 (T): HA 4.388 4.388 3.946 0.442 RESID 44 (T): C 175.555 175.555 173.859 1.696 RESID 44 (T): CA 62.732 62.732 64.967 -2.235 RESID 44 (T): CB 70.240 70.240 68.245 1.995 RESID 44 (T): H 7.684 7.684 8.301 -0.617 RESID 45 (G): N 109.756 109.756 111.939 -2.183 RESID 45 (G): C 174.948 174.948 173.151 1.797 RESID 45 (G): CA 46.352 46.352 45.092 1.260 RESID 45 (G): H 8.058 8.058 8.308 -0.250 RESID 46 (N): N 117.561 117.561 119.544 -1.983 RESID 46 (N): HA 4.845 4.845 4.668 0.177 RESID 46 (N): C 175.853 175.853 177.284 -1.431 RESID 46 (N): CA 54.092 54.092 52.361 1.731 RESID 46 (N): CB 39.513 39.513 38.674 0.839 RESID 46 (N): H 8.202 8.202 7.542 0.660 RESID 47 (G): N 108.715 108.715 107.968 0.747 RESID 47 (G): C 174.431 174.431 176.359 -1.928 RESID 47 (G): CA 47.161 47.161 47.068 0.093 RESID 47 (G): H 8.600 8.600 8.747 -0.147 RESID 48 (L): N 120.089 120.089 122.241 -2.152 RESID 48 (L): HA 4.319 4.319 4.140 0.179 RESID 48 (L): C 179.243 179.243 179.660 -0.417 RESID 48 (L): CA 57.316 57.316 57.487 -0.171 RESID 48 (L): CB 41.838 41.838 41.396 0.442 RESID 48 (L): H 8.003 8.003 7.947 0.056 RESID 49 (V): N 120.573 120.573 117.974 2.599 RESID 49 (V): HA 3.821 3.821 3.802 0.019 RESID 49 (V): C 177.520 177.520 177.836 -0.316 RESID 49 (V): CA 66.062 66.062 65.758 0.304 RESID 49 (V): CB 31.488 31.488 31.519 -0.031 RESID 49 (V): H 7.910 7.910 7.908 0.002 RESID 50 (L): N 119.718 119.718 118.356 1.362 RESID 50 (L): HA 4.027 4.027 4.447 -0.420 RESID 50 (L): C 178.169 178.169 178.522 -0.353 RESID 50 (L): CA 58.052 58.052 56.330 1.722 RESID 50 (L): CB 41.741 41.741 41.166 0.575 RESID 50 (L): H 7.860 7.860 7.278 0.582 RESID 51 (W): N 118.071 118.071 122.201 -4.130 RESID 51 (W): HA 4.542 4.542 4.591 -0.049 RESID 51 (W): C 177.296 177.296 177.165 0.131 RESID 51 (W): CA 59.918 59.918 60.014 -0.096 RESID 51 (W): CB 29.975 29.975 28.723 1.252 RESID 51 (W): H 8.109 8.109 8.572 -0.463 RESID 52 (T): N 113.243 113.243 114.730 -1.487 RESID 52 (T): HA 3.773 3.773 3.580 0.193 RESID 52 (T): C 176.402 176.402 176.162 0.240 RESID 52 (T): CA 66.690 66.690 65.050 1.639 RESID 52 (T): CB 68.921 68.921 68.502 0.419 RESID 52 (T): H 8.072 8.072 7.574 0.498 RESID 53 (V): N 120.307 120.307 121.284 -0.977 RESID 53 (V): HA 3.663 3.663 3.706 -0.043 RESID 53 (V): C 177.362 177.362 177.153 0.209 RESID 53 (V): CA 66.292 66.292 66.234 0.058 RESID 53 (V): CB 31.717 31.717 31.588 0.129 RESID 53 (V): H 8.006 8.006 7.432 0.574 RESID 54 (F): N 119.041 119.041 118.874 0.167 RESID 54 (F): HA 4.228 4.228 4.143 0.085 RESID 54 (F): C 177.476 177.476 175.893 1.583 RESID 54 (F): CA 60.892 60.892 60.021 0.871 RESID 54 (F): CB 38.596 38.596 38.910 -0.314 RESID 54 (F): H 8.143 8.143 7.864 0.279 RESID 55 (R): N 117.543 117.543 119.116 -1.573 RESID 55 (R): HA 3.863 3.863 3.123 0.740 RESID 55 (R): C 177.832 177.832 177.984 -0.152 RESID 55 (R): CA 57.706 57.706 57.704 0.002 RESID 55 (R): CB 29.476 29.476 29.384 0.092 RESID 55 (R): H 8.112 8.112 7.213 0.899 RESID 56 (K): N 118.390 118.390 119.314 -0.924 RESID 56 (K): HA 4.163 4.163 3.883 0.280 RESID 56 (K): C 177.400 177.400 178.962 -1.562 RESID 56 (K): CA 57.710 57.710 58.608 -0.898 RESID 56 (K): CB 32.779 32.779 31.997 0.782 RESID 56 (K): H 7.789 7.789 7.413 0.376 RESID 57 (K): N 118.190 118.190 121.256 -3.066 RESID 57 (K): HA 4.259 4.259 4.078 0.181 RESID 57 (K): C 176.791 176.791 175.175 1.616 RESID 57 (K): CA 56.425 56.425 54.717 1.708 RESID 57 (K): CB 32.823 32.823 31.055 1.768 RESID 57 (K): H 7.821 7.821 7.655 0.166 RESID 58 (G): N 107.289 107.289 108.559 -1.270 RESID 58 (G): C 173.607 173.607 174.756 -1.149 RESID 58 (G): CA 45.474 45.474 44.650 0.824 RESID 58 (G): H 7.927 7.927 7.269 0.658 RESID 59 (H): N 116.847 116.847 124.415 -7.568 RESID 59 (H): HA 4.693 4.693 4.266 0.427 RESID 59 (H): C 174.153 174.153 176.107 -1.954 RESID 59 (H): CA 55.158 55.158 58.923 -3.765 RESID 59 (H): CB 28.915 28.915 29.833 -0.918 RESID 59 (H): H 8.120 8.120 7.178 0.942 RESID 60 (H): N 118.028 118.028 116.718 1.310 RESID 60 (H): HA 4.692 4.692 4.260 0.432 RESID 60 (H): C 173.987 173.987 176.445 -2.458 RESID 60 (H): CA 55.508 55.508 58.317 -2.809 RESID 60 (H): CB 28.825 28.825 29.970 -1.145 RESID 60 (H): H 8.328 8.328 8.039 0.289 RESID 61 (H): N 118.101 118.101 117.144 0.957 RESID 61 (H): HA 4.690 4.690 4.304 0.386 RESID 61 (H): C 174.032 174.032 175.475 -1.443 RESID 61 (H): CA 55.718 55.718 57.760 -2.042 RESID 61 (H): CB 28.895 28.895 30.410 -1.515 RESID 61 (H): H 8.351 8.351 7.891 0.460 RESID 62 (H): N 118.704 118.704 119.061 -0.357 RESID 62 (H): HA 4.701 4.701 4.399 0.302 RESID 62 (H): C 173.803 173.803 175.247 -1.444 RESID 62 (H): CA 55.604 55.604 56.809 -1.205 RESID 62 (H): CB 29.163 29.163 29.572 -0.409 RESID 62 (H): H 8.381 8.381 7.719 0.662 RESID 63 (H): N 118.853 118.853 123.739 -4.886 RESID 63 (H): HA 4.681 4.681 4.507 0.174 RESID 63 (H): C 173.576 173.576 175.528 -1.952 RESID 63 (H): CA 55.698 55.698 56.751 -1.053 RESID 63 (H): CB 29.133 29.133 30.889 -1.756 RESID 63 (H): H 8.299 8.299 8.130 0.169 N HA C CA CB H RESID 3 (E): 0.754 -0.159 -0.501 0.404 -2.044 0.242 RESID 4 (G): 0.500 ----- 1.033 0.757 ----- 0.105 RESID 5 (G): 0.051 ----- 1.281 0.363 ----- 0.431 RESID 6 (D): -1.375 -0.171 0.719 0.577 -4.016 0.014 RESID 7 (F): -0.742 -0.141 1.097 0.322 -1.626 -0.243 RESID 8 (D): -5.812 -0.210 0.323 -0.631 -2.094 -0.186 RESID 9 (N): -1.334 -0.348 0.379 0.106 -0.056 -0.353 RESID 10 (Y): -0.924 0.241 -0.261 -0.696 0.750 -0.568 RESID 11 (Y): -0.273 0.147 -0.733 -1.129 0.432 0.243 RESID 12 (G): -2.536 ----- -0.071 0.443 ----- -0.646 RESID 13 (A): -1.754 -0.294 0.863 1.839 1.000 -0.481 RESID 14 (D): -5.085 0.086 0.149 -1.228 0.357 0.068 RESID 15 (N): 0.687 -0.083 0.716 0.270 -0.668 -0.326 RESID 16 (Q): 0.159 0.019 1.324 1.521 2.417 -0.002 RESID 17 (S): -1.583 -0.058 0.897 0.930 0.654 0.237 RESID 18 (E): -5.088 -0.244 -0.098 0.709 -3.850 -0.124 RESID 19 (C): -1.694 -0.376 -0.726 -0.438 -0.030 -0.656 RESID 20 (E): 2.352 0.089 -0.966 -0.211 -1.443 0.170 RESID 21 (Y): 1.019 0.367 1.366 -0.996 0.955 -0.364 RESID 22 (T): 1.836 1.297 1.504 -0.760 0.190 0.449 RESID 23 (D): -0.192 0.087 -1.308 0.843 -1.372 0.482 RESID 24 (W): -0.876 0.132 0.948 1.373 1.530 1.120 RESID 25 (K): -1.245 -0.469 1.507 1.299 1.735 -0.530 RESID 26 (S): -5.153 -0.076 0.955 0.340 -0.979 -0.361 RESID 27 (S): -1.712 0.201 0.611 0.134 1.448 -0.736 RESID 28 (G): 5.151 ----- 0.142 0.854 ----- -0.033 RESID 29 (A): 1.754 0.406 0.796 -0.105 2.074 -0.155 RESID 30 (L): -0.303 -0.224 0.941 3.047 -0.522 0.220 RESID 31 (I): -2.192 -0.199 0.370 3.556 -1.391 0.056 RESID 32 (P): ----- -0.121 0.658 -0.076 -0.237 ----- RESID 33 (A): 0.264 0.048 -0.358 1.138 0.338 -0.971 RESID 34 (I): 0.228 -0.101 0.413 1.037 -0.832 0.846 RESID 35 (Y): -1.001 -0.060 0.040 -0.202 -0.580 0.784 RESID 36 (M): 0.382 -0.086 0.047 -0.170 -0.873 -0.323 RESID 37 (L): -0.502 -0.104 1.500 0.831 -0.172 0.554 RESID 38 (V): 1.824 -0.567 2.552 4.744 0.277 1.161 RESID 39 (F): -0.778 -0.544 3.424 1.847 -3.676 0.174 RESID 40 (L): 0.545 -0.104 1.066 0.339 0.832 0.869 RESID 41 (L): 0.764 0.007 0.153 1.227 0.361 0.569 RESID 42 (G): 0.715 ----- 0.916 0.126 ----- 0.725 RESID 43 (T): 0.940 -0.210 1.874 2.350 -0.092 0.771 RESID 44 (T): -2.614 0.442 1.696 -2.235 1.995 -0.617 RESID 45 (G): -2.183 ----- 1.797 1.260 ----- -0.250 RESID 46 (N): -1.983 0.177 -1.431 1.731 0.839 0.660 RESID 47 (G): 0.747 ----- -1.928 0.093 ----- -0.147 RESID 48 (L): -2.152 0.179 -0.417 -0.171 0.442 0.056 RESID 49 (V): 2.599 0.019 -0.316 0.304 -0.031 0.002 RESID 50 (L): 1.362 -0.420 -0.353 1.722 0.575 0.582 RESID 51 (W): -4.130 -0.049 0.131 -0.096 1.252 -0.463 RESID 52 (T): -1.487 0.193 0.240 1.639 0.419 0.498 RESID 53 (V): -0.977 -0.043 0.209 0.058 0.129 0.574 RESID 54 (F): 0.167 0.085 1.583 0.871 -0.314 0.279 RESID 55 (R): -1.573 0.740 -0.152 0.002 0.092 0.899 RESID 56 (K): -0.924 0.280 -1.562 -0.898 0.782 0.376 RESID 57 (K): -3.066 0.181 1.616 1.708 1.768 0.166 RESID 58 (G): -1.270 ----- -1.149 0.824 ----- 0.658 RESID 59 (H): -7.568 0.427 -1.954 -3.765 -0.918 0.942 RESID 60 (H): 1.310 0.432 -2.458 -2.809 -1.145 0.289 RESID 61 (H): 0.957 0.386 -1.443 -2.042 -1.515 0.460 RESID 62 (H): -0.357 0.302 -1.444 -1.205 -0.409 0.662 RESID 63 (H): -4.886 0.174 -1.952 -1.053 -1.756 0.169 DATA CS_STAT_INFO N RMS: 2.369 ppm Count: 61 Average Difference: 0.793 +/- 2.251 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 64 Average Difference: -0.047 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 62 Average Difference: -0.271 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.435 ppm Count: 62 Average Difference: -0.350 +/- 1.402 ppm DATA CS_STAT_INFO CB RMS: 1.411 ppm Count: 54 Average Difference: 0.141 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 61 Average Difference: -0.146 +/- 0.502 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 120.709 2.053 RESID 2 (E): HA 4.438 4.438 4.028 0.410 RESID 2 (E): C 175.581 175.581 175.631 -0.050 RESID 2 (E): CA 56.360 56.360 57.084 -0.724 RESID 2 (E): CB 29.582 29.582 29.105 0.477 RESID 2 (E): H 8.628 8.628 8.540 0.088 RESID 3 (E): N 121.071 121.071 119.913 1.158 RESID 3 (E): HA 4.381 4.381 4.406 -0.025 RESID 3 (E): C 176.457 176.457 176.995 -0.538 RESID 3 (E): CA 56.348 56.348 56.368 -0.020 RESID 3 (E): CB 29.199 29.199 28.775 0.424 RESID 3 (E): H 8.393 8.393 8.425 -0.032 RESID 4 (G): N 109.717 109.717 107.709 2.008 RESID 4 (G): C 174.677 174.677 174.772 -0.095 RESID 4 (G): CA 45.641 45.641 44.553 1.088 RESID 4 (G): H 8.377 8.377 7.697 0.680 RESID 5 (G): N 108.373 108.373 107.010 1.363 RESID 5 (G): C 174.047 174.047 173.987 0.060 RESID 5 (G): CA 45.572 45.572 44.295 1.277 RESID 5 (G): H 8.115 8.115 7.676 0.439 RESID 6 (D): N 118.996 118.996 118.981 0.015 RESID 6 (D): HA 4.649 4.649 4.494 0.155 RESID 6 (D): C 175.903 175.903 175.938 -0.035 RESID 6 (D): CA 54.045 54.045 53.997 0.048 RESID 6 (D): CB 39.344 39.344 41.769 -2.425 RESID 6 (D): H 8.166 8.166 8.223 -0.057 RESID 7 (F): N 119.750 119.750 122.096 -2.346 RESID 7 (F): HA 4.550 4.550 4.507 0.043 RESID 7 (F): C 175.919 175.919 175.599 0.320 RESID 7 (F): CA 58.932 58.932 57.448 1.484 RESID 7 (F): CB 39.180 39.180 37.988 1.192 RESID 7 (F): H 8.151 8.151 8.356 -0.205 RESID 8 (D): N 118.526 118.526 117.406 1.120 RESID 8 (D): HA 4.498 4.498 4.220 0.278 RESID 8 (D): C 175.787 175.787 175.795 -0.008 RESID 8 (D): CA 54.635 54.635 55.272 -0.637 RESID 8 (D): CB 39.203 39.203 38.610 0.593 RESID 8 (D): H 8.161 8.161 8.586 -0.425 RESID 9 (N): N 117.291 117.291 116.141 1.150 RESID 9 (N): HA 4.571 4.571 4.841 -0.270 RESID 9 (N): C 175.142 175.142 174.919 0.223 RESID 9 (N): CA 53.934 53.934 52.742 1.192 RESID 9 (N): CB 38.792 38.792 40.248 -1.456 RESID 9 (N): H 8.013 8.013 8.089 -0.076 RESID 10 (Y): N 119.112 119.112 124.413 -5.301 RESID 10 (Y): HA 4.446 4.446 4.356 0.090 RESID 10 (Y): C 175.513 175.513 174.992 0.521 RESID 10 (Y): CA 58.974 58.974 57.443 1.531 RESID 10 (Y): CB 38.883 38.883 37.013 1.870 RESID 10 (Y): H 7.848 7.848 8.561 -0.713 RESID 11 (Y): N 119.438 119.438 119.324 0.114 RESID 11 (Y): HA 4.507 4.507 4.379 0.128 RESID 11 (Y): C 175.939 175.939 176.034 -0.095 RESID 11 (Y): CA 58.297 58.297 57.898 0.399 RESID 11 (Y): CB 38.967 38.967 38.780 0.187 RESID 11 (Y): H 7.849 7.849 8.095 -0.246 RESID 12 (G): N 109.685 109.685 111.709 -2.024 RESID 12 (G): C 174.099 174.099 173.265 0.834 RESID 12 (G): CA 45.545 45.545 44.706 0.839 RESID 12 (G): H 7.792 7.792 8.417 -0.625 RESID 13 (A): N 123.072 123.072 124.487 -1.415 RESID 13 (A): HA 4.275 4.275 4.638 -0.363 RESID 13 (A): C 177.669 177.669 177.144 0.525 RESID 13 (A): CA 52.970 52.970 51.388 1.582 RESID 13 (A): CB 19.290 19.290 18.219 1.071 RESID 13 (A): H 7.880 7.880 8.085 -0.205 RESID 14 (D): N 117.540 117.540 124.071 -6.531 RESID 14 (D): HA 4.649 4.649 4.523 0.126 RESID 14 (D): C 175.649 175.649 175.713 -0.064 RESID 14 (D): CA 53.964 53.964 54.735 -0.771 RESID 14 (D): CB 39.683 39.683 39.022 0.661 RESID 14 (D): H 8.281 8.281 8.251 0.030 RESID 15 (N): N 118.400 118.400 117.711 0.689 RESID 15 (N): HA 4.686 4.686 4.738 -0.052 RESID 15 (N): C 175.351 175.351 174.836 0.515 RESID 15 (N): CA 53.608 53.608 53.768 -0.160 RESID 15 (N): CB 38.942 38.942 39.434 -0.492 RESID 15 (N): H 8.137 8.137 8.223 -0.086 RESID 16 (Q): N 120.072 120.072 119.482 0.590 RESID 16 (Q): HA 4.360 4.360 4.522 -0.162 RESID 16 (Q): C 176.206 176.206 175.701 0.505 RESID 16 (Q): CA 56.402 56.402 54.302 2.100 RESID 16 (Q): CB 29.169 29.169 26.385 2.784 RESID 16 (Q): H 8.284 8.284 8.418 -0.134 RESID 17 (S): N 116.112 116.112 117.149 -1.037 RESID 17 (S): HA 4.440 4.440 4.355 0.085 RESID 17 (S): C 174.568 174.568 175.312 -0.744 RESID 17 (S): CA 58.911 58.911 58.131 0.780 RESID 17 (S): CB 63.897 63.897 64.095 -0.198 RESID 17 (S): H 8.211 8.211 7.877 0.334 RESID 18 (E): N 121.378 121.378 123.269 -1.891 RESID 18 (E): HA 4.379 4.379 4.292 0.087 RESID 18 (E): C 175.934 175.934 176.404 -0.470 RESID 18 (E): CA 56.406 56.406 55.840 0.566 RESID 18 (E): CB 29.133 29.133 28.100 1.033 RESID 18 (E): H 8.262 8.262 8.960 -0.698 RESID 19 (C): N 119.418 119.418 119.650 -0.232 RESID 19 (C): HA 4.444 4.444 4.108 0.336 RESID 19 (C): C 174.568 174.568 174.192 0.376 RESID 19 (C): CA 58.839 58.839 60.529 -1.690 RESID 19 (C): CB 27.973 27.973 26.416 1.558 RESID 19 (C): H 8.182 8.182 8.466 -0.284 RESID 20 (E): N 122.737 122.737 113.715 9.022 RESID 20 (E): HA 4.307 4.307 3.859 0.448 RESID 20 (E): C 176.083 176.083 176.224 -0.141 RESID 20 (E): CA 56.540 56.540 58.444 -1.904 RESID 20 (E): CB 28.866 28.866 27.441 1.425 RESID 20 (E): H 8.303 8.303 8.024 0.279 RESID 21 (Y): N 119.549 119.549 117.592 1.957 RESID 21 (Y): HA 4.474 4.474 4.196 0.278 RESID 21 (Y): C 175.826 175.826 175.124 0.702 RESID 21 (Y): CA 58.671 58.671 59.760 -1.089 RESID 21 (Y): CB 38.589 38.589 38.253 0.336 RESID 21 (Y): H 7.888 7.888 8.201 -0.313 RESID 22 (T): N 112.218 112.218 113.515 -1.297 RESID 22 (T): HA 4.163 4.163 4.158 0.005 RESID 22 (T): C 174.737 174.737 175.639 -0.902 RESID 22 (T): CA 62.778 62.778 65.610 -2.832 RESID 22 (T): CB 69.531 69.531 69.253 0.278 RESID 22 (T): H 7.683 7.683 7.708 -0.025 RESID 23 (D): N 121.090 121.090 122.366 -1.276 RESID 23 (D): HA 4.711 4.711 4.539 0.172 RESID 23 (D): C 176.279 176.279 177.362 -1.083 RESID 23 (D): CA 54.110 54.110 55.917 -1.807 RESID 23 (D): CB 39.338 39.338 40.332 -0.994 RESID 23 (D): H 8.059 8.059 7.973 0.086 RESID 24 (W): N 121.546 121.546 118.893 2.653 RESID 24 (W): HA 4.486 4.486 4.286 0.200 RESID 24 (W): C 177.051 177.051 175.348 1.703 RESID 24 (W): CA 58.828 58.828 57.964 0.864 RESID 24 (W): CB 29.068 29.068 28.018 1.050 RESID 24 (W): H 7.888 7.888 7.665 0.223 RESID 25 (K): N 120.106 120.106 117.972 2.134 RESID 25 (K): HA 3.990 3.990 4.094 -0.104 RESID 25 (K): C 176.764 176.764 175.718 1.046 RESID 25 (K): CA 57.722 57.722 55.367 2.355 RESID 25 (K): CB 32.301 32.301 33.406 -1.105 RESID 25 (K): H 7.620 7.620 7.450 0.170 RESID 26 (S): N 114.114 114.114 113.835 0.279 RESID 26 (S): HA 4.471 4.471 4.255 0.216 RESID 26 (S): C 175.124 175.124 173.729 1.395 RESID 26 (S): CA 58.757 58.757 59.294 -0.537 RESID 26 (S): CB 63.812 63.812 62.704 1.108 RESID 26 (S): H 7.796 7.796 8.591 -0.795 RESID 27 (S): N 116.655 116.655 113.215 3.440 RESID 27 (S): HA 4.386 4.386 4.546 -0.160 RESID 27 (S): C 175.505 175.505 174.376 1.129 RESID 27 (S): CA 59.611 59.611 58.570 1.041 RESID 27 (S): CB 64.117 64.117 64.932 -0.815 RESID 27 (S): H 8.046 8.046 8.016 0.030 RESID 28 (G): N 111.049 111.049 109.694 1.355 RESID 28 (G): C 174.495 174.495 173.822 0.673 RESID 28 (G): CA 46.121 46.121 45.309 0.812 RESID 28 (G): H 8.304 8.304 8.175 0.129 RESID 29 (A): N 121.693 121.693 119.528 2.165 RESID 29 (A): HA 4.349 4.349 3.913 0.436 RESID 29 (A): C 177.695 177.695 176.883 0.812 RESID 29 (A): CA 53.111 53.111 52.531 0.580 RESID 29 (A): CB 19.964 19.964 18.550 1.414 RESID 29 (A): H 7.941 7.941 7.744 0.197 RESID 30 (L): N 117.996 117.996 125.619 -7.623 RESID 30 (L): HA 4.182 4.182 4.072 0.110 RESID 30 (L): C 177.484 177.484 178.704 -1.220 RESID 30 (L): CA 57.970 57.970 56.520 1.450 RESID 30 (L): CB 42.422 42.422 42.007 0.415 RESID 30 (L): H 7.968 7.968 8.157 -0.189 RESID 31 (I): N 117.106 117.106 117.928 -0.822 RESID 31 (I): HA 3.939 3.939 4.248 -0.309 RESID 31 (I): C 174.998 174.998 175.435 -0.437 RESID 31 (I): CA 65.922 65.922 64.171 1.751 RESID 31 (I): CB 35.108 35.108 35.478 -0.370 RESID 31 (I): H 8.027 8.027 8.108 -0.081 RESID 32 (P): HA 4.284 4.284 4.304 -0.020 RESID 32 (P): C 178.663 178.663 177.714 0.949 RESID 32 (P): CA 65.993 65.993 65.350 0.643 RESID 32 (P): CB 31.056 31.056 30.707 0.349 RESID 33 (A): N 119.031 119.031 119.373 -0.342 RESID 33 (A): HA 4.166 4.166 4.117 0.049 RESID 33 (A): C 178.942 178.942 179.193 -0.251 RESID 33 (A): CA 55.540 55.540 54.708 0.832 RESID 33 (A): CB 18.485 18.485 18.613 -0.128 RESID 33 (A): H 7.580 7.580 7.621 -0.041 RESID 34 (I): N 117.923 117.923 117.586 0.337 RESID 34 (I): HA 3.699 3.699 3.882 -0.183 RESID 34 (I): C 177.833 177.833 177.030 0.803 RESID 34 (I): CA 65.112 65.112 63.802 1.310 RESID 34 (I): CB 37.351 37.351 38.223 -0.872 RESID 34 (I): H 8.234 8.234 7.756 0.478 RESID 35 (Y): N 118.746 118.746 120.191 -1.445 RESID 35 (Y): HA 4.115 4.115 4.298 -0.183 RESID 35 (Y): C 178.044 178.044 177.065 0.979 RESID 35 (Y): CA 61.758 61.758 61.989 -0.230 RESID 35 (Y): CB 38.015 38.015 39.002 -0.987 RESID 35 (Y): H 8.355 8.355 7.617 0.738 RESID 36 (M): N 117.813 117.813 117.862 -0.049 RESID 36 (M): HA 4.281 4.281 4.561 -0.280 RESID 36 (M): C 178.139 178.139 178.200 -0.061 RESID 36 (M): CA 58.482 58.482 58.638 -0.156 RESID 36 (M): CB 31.716 31.716 33.292 -1.576 RESID 36 (M): H 8.107 8.107 7.896 0.211 RESID 37 (L): N 120.311 120.311 120.908 -0.597 RESID 37 (L): HA 4.075 4.075 4.150 -0.075 RESID 37 (L): C 178.399 178.399 177.233 1.166 RESID 37 (L): CA 58.470 58.470 57.681 0.789 RESID 37 (L): CB 41.953 41.953 41.810 0.142 RESID 37 (L): H 8.229 8.229 7.888 0.341 RESID 38 (V): N 118.080 118.080 116.642 1.438 RESID 38 (V): HA 3.525 3.525 4.042 -0.517 RESID 38 (V): C 178.139 178.139 176.101 2.038 RESID 38 (V): CA 67.152 67.152 63.252 3.900 RESID 38 (V): CB 31.450 31.450 32.953 -1.503 RESID 38 (V): H 8.363 8.363 7.382 0.981 RESID 39 (F): N 120.151 120.151 120.153 -0.002 RESID 39 (F): HA 4.223 4.223 4.658 -0.435 RESID 39 (F): C 178.544 178.544 175.655 2.889 RESID 39 (F): CA 61.326 61.326 59.617 1.709 RESID 39 (F): CB 38.916 38.916 41.621 -2.705 RESID 39 (F): H 8.306 8.306 8.196 0.110 RESID 40 (L): N 121.004 121.004 116.582 4.422 RESID 40 (L): HA 4.023 4.023 3.977 0.046 RESID 40 (L): C 179.704 179.704 176.589 3.115 RESID 40 (L): CA 57.938 57.938 55.264 2.674 RESID 40 (L): CB 42.292 42.292 41.708 0.584 RESID 40 (L): H 8.567 8.567 7.702 0.865 RESID 41 (L): N 119.593 119.593 117.610 1.983 RESID 41 (L): HA 4.061 4.061 4.412 -0.351 RESID 41 (L): C 178.966 178.966 176.587 2.379 RESID 41 (L): CA 57.696 57.696 55.662 2.034 RESID 41 (L): CB 41.792 41.792 42.021 -0.229 RESID 41 (L): H 8.503 8.503 7.708 0.795 RESID 42 (G): N 105.838 105.838 106.041 -0.203 RESID 42 (G): C 175.587 175.587 174.415 1.172 RESID 42 (G): CA 46.570 46.570 44.588 1.982 RESID 42 (G): H 8.355 8.355 7.953 0.402 RESID 43 (T): N 112.333 112.333 114.266 -1.933 RESID 43 (T): HA 4.290 4.290 4.413 -0.123 RESID 43 (T): C 175.765 175.765 174.953 0.812 RESID 43 (T): CA 63.680 63.680 61.514 2.166 RESID 43 (T): CB 69.626 69.626 70.013 -0.387 RESID 43 (T): H 7.895 7.895 7.471 0.424 RESID 44 (T): N 112.041 112.041 114.322 -2.281 RESID 44 (T): HA 4.388 4.388 3.898 0.490 RESID 44 (T): C 175.555 175.555 174.150 1.405 RESID 44 (T): CA 62.732 62.732 64.304 -1.572 RESID 44 (T): CB 70.240 70.240 68.657 1.583 RESID 44 (T): H 7.684 7.684 8.330 -0.646 RESID 45 (G): N 109.756 109.756 107.071 2.685 RESID 45 (G): C 174.948 174.948 172.770 2.178 RESID 45 (G): CA 46.352 46.352 45.252 1.100 RESID 45 (G): H 8.058 8.058 8.169 -0.111 RESID 46 (N): N 117.561 117.561 118.997 -1.436 RESID 46 (N): HA 4.845 4.845 4.475 0.370 RESID 46 (N): C 175.853 175.853 174.879 0.974 RESID 46 (N): CA 54.092 54.092 54.069 0.023 RESID 46 (N): CB 39.513 39.513 38.213 1.300 RESID 46 (N): H 8.202 8.202 8.420 -0.218 RESID 47 (G): N 108.715 108.715 107.266 1.449 RESID 47 (G): C 174.431 174.431 173.733 0.698 RESID 47 (G): CA 47.161 47.161 45.371 1.790 RESID 47 (G): H 8.600 8.600 8.240 0.360 RESID 48 (L): N 120.089 120.089 121.724 -1.635 RESID 48 (L): HA 4.319 4.319 4.628 -0.309 RESID 48 (L): C 179.243 179.243 177.933 1.310 RESID 48 (L): CA 57.316 57.316 55.259 2.057 RESID 48 (L): CB 41.838 41.838 41.778 0.060 RESID 48 (L): H 8.003 8.003 8.100 -0.097 RESID 49 (V): N 120.573 120.573 120.175 0.398 RESID 49 (V): HA 3.821 3.821 4.056 -0.235 RESID 49 (V): C 177.520 177.520 178.015 -0.495 RESID 49 (V): CA 66.062 66.062 66.208 -0.146 RESID 49 (V): CB 31.488 31.488 31.200 0.288 RESID 49 (V): H 7.910 7.910 7.835 0.075 RESID 50 (L): N 119.718 119.718 118.198 1.520 RESID 50 (L): HA 4.027 4.027 4.284 -0.257 RESID 50 (L): C 178.169 178.169 178.755 -0.586 RESID 50 (L): CA 58.052 58.052 57.642 0.410 RESID 50 (L): CB 41.741 41.741 39.639 2.102 RESID 50 (L): H 7.860 7.860 8.251 -0.391 RESID 51 (W): N 118.071 118.071 120.346 -2.275 RESID 51 (W): HA 4.542 4.542 4.510 0.032 RESID 51 (W): C 177.296 177.296 177.872 -0.576 RESID 51 (W): CA 59.918 59.918 59.662 0.256 RESID 51 (W): CB 29.975 29.975 28.726 1.249 RESID 51 (W): H 8.109 8.109 8.141 -0.032 RESID 52 (T): N 113.243 113.243 115.345 -2.102 RESID 52 (T): HA 3.773 3.773 3.567 0.206 RESID 52 (T): C 176.402 176.402 176.260 0.142 RESID 52 (T): CA 66.690 66.690 66.195 0.495 RESID 52 (T): CB 68.921 68.921 68.651 0.270 RESID 52 (T): H 8.072 8.072 8.352 -0.280 RESID 53 (V): N 120.307 120.307 121.988 -1.681 RESID 53 (V): HA 3.663 3.663 3.723 -0.060 RESID 53 (V): C 177.362 177.362 177.216 0.146 RESID 53 (V): CA 66.292 66.292 66.287 0.005 RESID 53 (V): CB 31.717 31.717 31.486 0.231 RESID 53 (V): H 8.006 8.006 7.305 0.701 RESID 54 (F): N 119.041 119.041 117.344 1.697 RESID 54 (F): HA 4.228 4.228 4.148 0.080 RESID 54 (F): C 177.476 177.476 176.642 0.834 RESID 54 (F): CA 60.892 60.892 61.219 -0.327 RESID 54 (F): CB 38.596 38.596 38.739 -0.143 RESID 54 (F): H 8.143 8.143 7.759 0.384 RESID 55 (R): N 117.543 117.543 117.529 0.014 RESID 55 (R): HA 3.863 3.863 4.123 -0.260 RESID 55 (R): C 177.832 177.832 178.192 -0.360 RESID 55 (R): CA 57.706 57.706 57.686 0.020 RESID 55 (R): CB 29.476 29.476 30.135 -0.659 RESID 55 (R): H 8.112 8.112 7.338 0.774 RESID 56 (K): N 118.390 118.390 119.690 -1.300 RESID 56 (K): HA 4.163 4.163 4.106 0.057 RESID 56 (K): C 177.400 177.400 179.261 -1.861 RESID 56 (K): CA 57.710 57.710 59.123 -1.413 RESID 56 (K): CB 32.779 32.779 32.379 0.400 RESID 56 (K): H 7.789 7.789 7.750 0.039 RESID 57 (K): N 118.190 118.190 118.340 -0.150 RESID 57 (K): HA 4.259 4.259 4.264 -0.005 RESID 57 (K): C 176.791 176.791 176.800 -0.009 RESID 57 (K): CA 56.425 56.425 55.552 0.873 RESID 57 (K): CB 32.823 32.823 30.009 2.814 RESID 57 (K): H 7.821 7.821 7.846 -0.025 RESID 58 (G): N 107.289 107.289 107.608 -0.319 RESID 58 (G): C 173.607 173.607 175.121 -1.514 RESID 58 (G): CA 45.474 45.474 45.681 -0.207 RESID 58 (G): H 7.927 7.927 8.281 -0.354 RESID 59 (H): N 116.847 116.847 119.563 -2.716 RESID 59 (H): HA 4.693 4.693 4.841 -0.148 RESID 59 (H): C 174.153 174.153 175.234 -1.081 RESID 59 (H): CA 55.158 55.158 56.279 -1.121 RESID 59 (H): CB 28.915 28.915 31.206 -2.291 RESID 59 (H): H 8.120 8.120 8.654 -0.534 RESID 60 (H): N 118.028 118.028 116.848 1.180 RESID 60 (H): HA 4.692 4.692 4.934 -0.242 RESID 60 (H): C 173.987 173.987 174.660 -0.673 RESID 60 (H): CA 55.508 55.508 55.642 -0.134 RESID 60 (H): CB 28.825 28.825 32.075 -3.250 RESID 60 (H): H 8.328 8.328 8.353 -0.025 RESID 61 (H): N 118.101 118.101 120.882 -2.781 RESID 61 (H): HA 4.690 4.690 4.808 -0.118 RESID 61 (H): C 174.032 174.032 174.980 -0.948 RESID 61 (H): CA 55.718 55.718 55.620 0.098 RESID 61 (H): CB 28.895 28.895 30.663 -1.768 RESID 61 (H): H 8.351 8.351 8.569 -0.218 RESID 62 (H): N 118.704 118.704 124.921 -6.217 RESID 62 (H): HA 4.701 4.701 4.506 0.195 RESID 62 (H): C 173.803 173.803 174.618 -0.815 RESID 62 (H): CA 55.604 55.604 57.360 -1.756 RESID 62 (H): CB 29.163 29.163 29.070 0.093 RESID 62 (H): H 8.381 8.381 8.719 -0.338 RESID 63 (H): N 118.853 118.853 125.382 -6.529 RESID 63 (H): HA 4.681 4.681 4.556 0.125 RESID 63 (H): C 173.576 173.576 173.820 -0.244 RESID 63 (H): CA 55.698 55.698 55.796 -0.098 RESID 63 (H): CB 29.133 29.133 30.212 -1.079 RESID 63 (H): H 8.299 8.299 8.758 -0.459 N HA C CA CB H RESID 3 (E): 1.158 -0.025 -0.538 -0.020 0.424 -0.032 RESID 4 (G): 2.008 ----- -0.095 1.088 ----- 0.680 RESID 5 (G): 1.363 ----- 0.060 1.277 ----- 0.439 RESID 6 (D): 0.015 0.155 -0.035 0.048 -2.425 -0.057 RESID 7 (F): -2.346 0.043 0.320 1.484 1.192 -0.205 RESID 8 (D): 1.120 0.278 -0.008 -0.637 0.593 -0.425 RESID 9 (N): 1.150 -0.270 0.223 1.192 -1.456 -0.076 RESID 10 (Y): -5.301 0.090 0.521 1.531 1.870 -0.713 RESID 11 (Y): 0.114 0.128 -0.095 0.399 0.187 -0.246 RESID 12 (G): -2.024 ----- 0.834 0.839 ----- -0.625 RESID 13 (A): -1.415 -0.363 0.525 1.582 1.071 -0.205 RESID 14 (D): -6.531 0.126 -0.064 -0.771 0.661 0.030 RESID 15 (N): 0.689 -0.052 0.515 -0.160 -0.492 -0.086 RESID 16 (Q): 0.590 -0.162 0.505 2.100 2.784 -0.134 RESID 17 (S): -1.037 0.085 -0.744 0.780 -0.198 0.334 RESID 18 (E): -1.891 0.087 -0.470 0.566 1.033 -0.698 RESID 19 (C): -0.232 0.336 0.376 -1.690 1.558 -0.284 RESID 20 (E): 9.022 0.448 -0.141 -1.904 1.425 0.279 RESID 21 (Y): 1.957 0.278 0.702 -1.089 0.336 -0.313 RESID 22 (T): -1.297 0.005 -0.902 -2.832 0.278 -0.025 RESID 23 (D): -1.276 0.172 -1.083 -1.807 -0.994 0.086 RESID 24 (W): 2.653 0.200 1.703 0.864 1.050 0.223 RESID 25 (K): 2.134 -0.104 1.046 2.355 -1.105 0.170 RESID 26 (S): 0.279 0.216 1.395 -0.537 1.108 -0.795 RESID 27 (S): 3.440 -0.160 1.129 1.041 -0.815 0.030 RESID 28 (G): 1.355 ----- 0.673 0.812 ----- 0.129 RESID 29 (A): 2.165 0.436 0.812 0.580 1.414 0.197 RESID 30 (L): -7.623 0.110 -1.220 1.450 0.415 -0.189 RESID 31 (I): -0.822 -0.309 -0.437 1.751 -0.370 -0.081 RESID 32 (P): ----- -0.020 0.949 0.643 0.349 ----- RESID 33 (A): -0.342 0.049 -0.251 0.832 -0.128 -0.041 RESID 34 (I): 0.337 -0.183 0.803 1.310 -0.872 0.478 RESID 35 (Y): -1.445 -0.183 0.979 -0.230 -0.987 0.738 RESID 36 (M): -0.049 -0.280 -0.061 -0.156 -1.576 0.211 RESID 37 (L): -0.597 -0.075 1.166 0.789 0.142 0.341 RESID 38 (V): 1.438 -0.517 2.038 3.900 -1.503 0.981 RESID 39 (F): -0.002 -0.435 2.889 1.709 -2.705 0.110 RESID 40 (L): 4.422 0.046 3.115 2.674 0.584 0.865 RESID 41 (L): 1.983 -0.351 2.379 2.034 -0.229 0.795 RESID 42 (G): -0.203 ----- 1.172 1.982 ----- 0.402 RESID 43 (T): -1.933 -0.123 0.812 2.166 -0.387 0.424 RESID 44 (T): -2.281 0.490 1.405 -1.572 1.583 -0.646 RESID 45 (G): 2.685 ----- 2.178 1.100 ----- -0.111 RESID 46 (N): -1.436 0.370 0.974 0.023 1.300 -0.218 RESID 47 (G): 1.449 ----- 0.698 1.790 ----- 0.360 RESID 48 (L): -1.635 -0.309 1.310 2.057 0.060 -0.097 RESID 49 (V): 0.398 -0.235 -0.495 -0.146 0.288 0.075 RESID 50 (L): 1.520 -0.257 -0.586 0.410 2.102 -0.391 RESID 51 (W): -2.275 0.032 -0.576 0.256 1.249 -0.032 RESID 52 (T): -2.102 0.206 0.142 0.495 0.270 -0.280 RESID 53 (V): -1.681 -0.060 0.146 0.005 0.231 0.701 RESID 54 (F): 1.697 0.080 0.834 -0.327 -0.143 0.384 RESID 55 (R): 0.014 -0.260 -0.360 0.020 -0.659 0.774 RESID 56 (K): -1.300 0.057 -1.861 -1.413 0.400 0.039 RESID 57 (K): -0.150 -0.005 -0.009 0.873 2.814 -0.025 RESID 58 (G): -0.319 ----- -1.514 -0.207 ----- -0.354 RESID 59 (H): -2.716 -0.148 -1.081 -1.121 -2.291 -0.534 RESID 60 (H): 1.180 -0.242 -0.673 -0.134 -3.250 -0.025 RESID 61 (H): -2.781 -0.118 -0.948 0.098 -1.768 -0.218 RESID 62 (H): -6.217 0.195 -0.815 -1.756 0.093 -0.338 RESID 63 (H): -6.529 0.125 -0.244 -0.098 -1.079 -0.459 DATA CS_STAT_INFO N RMS: 2.710 ppm Count: 61 Average Difference: 0.285 +/- 2.717 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 64 Average Difference: -0.013 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 62 Average Difference: -0.322 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 62 Average Difference: -0.445 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 54 Average Difference: -0.072 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 61 Average Difference: -0.023 +/- 0.410 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.924 0.838 RESID 2 (E): HA 4.438 4.438 4.468 -0.030 RESID 2 (E): C 175.581 175.581 175.407 0.174 RESID 2 (E): CA 56.360 56.360 55.967 0.393 RESID 2 (E): CB 29.582 29.582 30.834 -1.252 RESID 2 (E): H 8.628 8.628 8.000 0.628 RESID 3 (E): N 121.071 121.071 121.545 -0.474 RESID 3 (E): HA 4.381 4.381 4.207 0.174 RESID 3 (E): C 176.457 176.457 175.640 0.817 RESID 3 (E): CA 56.348 56.348 56.434 -0.086 RESID 3 (E): CB 29.199 29.199 29.681 -0.482 RESID 3 (E): H 8.393 8.393 8.920 -0.527 RESID 4 (G): N 109.717 109.717 110.984 -1.267 RESID 4 (G): C 174.677 174.677 174.562 0.115 RESID 4 (G): CA 45.641 45.641 44.899 0.742 RESID 4 (G): H 8.377 8.377 8.580 -0.203 RESID 5 (G): N 108.373 108.373 109.957 -1.584 RESID 5 (G): C 174.047 174.047 173.181 0.866 RESID 5 (G): CA 45.572 45.572 45.400 0.172 RESID 5 (G): H 8.115 8.115 8.022 0.093 RESID 6 (D): N 118.996 118.996 119.643 -0.647 RESID 6 (D): HA 4.649 4.649 4.587 0.062 RESID 6 (D): C 175.903 175.903 174.044 1.859 RESID 6 (D): CA 54.045 54.045 53.051 0.994 RESID 6 (D): CB 39.344 39.344 42.255 -2.911 RESID 6 (D): H 8.166 8.166 7.599 0.567 RESID 7 (F): N 119.750 119.750 120.393 -0.643 RESID 7 (F): HA 4.550 4.550 4.614 -0.064 RESID 7 (F): C 175.919 175.919 173.841 2.078 RESID 7 (F): CA 58.932 58.932 57.714 1.218 RESID 7 (F): CB 39.180 39.180 40.426 -1.246 RESID 7 (F): H 8.151 8.151 8.076 0.075 RESID 8 (D): N 118.526 118.526 120.487 -1.961 RESID 8 (D): HA 4.498 4.498 4.681 -0.183 RESID 8 (D): C 175.787 175.787 175.105 0.682 RESID 8 (D): CA 54.635 54.635 54.294 0.341 RESID 8 (D): CB 39.203 39.203 41.515 -2.312 RESID 8 (D): H 8.161 8.161 7.950 0.211 RESID 9 (N): N 117.291 117.291 118.621 -1.330 RESID 9 (N): HA 4.571 4.571 4.834 -0.263 RESID 9 (N): C 175.142 175.142 174.123 1.019 RESID 9 (N): CA 53.934 53.934 52.470 1.464 RESID 9 (N): CB 38.792 38.792 38.693 0.099 RESID 9 (N): H 8.013 8.013 7.961 0.052 RESID 10 (Y): N 119.112 119.112 121.008 -1.896 RESID 10 (Y): HA 4.446 4.446 4.272 0.174 RESID 10 (Y): C 175.513 175.513 175.410 0.103 RESID 10 (Y): CA 58.974 58.974 58.252 0.722 RESID 10 (Y): CB 38.883 38.883 36.530 2.353 RESID 10 (Y): H 7.848 7.848 7.916 -0.068 RESID 11 (Y): N 119.438 119.438 120.256 -0.818 RESID 11 (Y): HA 4.507 4.507 4.402 0.105 RESID 11 (Y): C 175.939 175.939 176.226 -0.287 RESID 11 (Y): CA 58.297 58.297 57.724 0.573 RESID 11 (Y): CB 38.967 38.967 38.885 0.082 RESID 11 (Y): H 7.849 7.849 8.413 -0.564 RESID 12 (G): N 109.685 109.685 111.570 -1.885 RESID 12 (G): C 174.099 174.099 173.254 0.845 RESID 12 (G): CA 45.545 45.545 44.767 0.778 RESID 12 (G): H 7.792 7.792 8.932 -1.140 RESID 13 (A): N 123.072 123.072 121.410 1.662 RESID 13 (A): HA 4.275 4.275 4.767 -0.492 RESID 13 (A): C 177.669 177.669 176.035 1.634 RESID 13 (A): CA 52.970 52.970 52.099 0.871 RESID 13 (A): CB 19.290 19.290 19.431 -0.141 RESID 13 (A): H 7.880 7.880 8.235 -0.355 RESID 14 (D): N 117.540 117.540 119.666 -2.126 RESID 14 (D): HA 4.649 4.649 4.765 -0.116 RESID 14 (D): C 175.649 175.649 175.927 -0.278 RESID 14 (D): CA 53.964 53.964 54.102 -0.139 RESID 14 (D): CB 39.683 39.683 41.047 -1.364 RESID 14 (D): H 8.281 8.281 8.825 -0.544 RESID 15 (N): N 118.400 118.400 116.508 1.892 RESID 15 (N): HA 4.686 4.686 4.789 -0.103 RESID 15 (N): C 175.351 175.351 175.774 -0.423 RESID 15 (N): CA 53.608 53.608 53.238 0.370 RESID 15 (N): CB 38.942 38.942 39.459 -0.517 RESID 15 (N): H 8.137 8.137 7.818 0.319 RESID 16 (Q): N 120.072 120.072 119.273 0.799 RESID 16 (Q): HA 4.360 4.360 4.145 0.215 RESID 16 (Q): C 176.206 176.206 175.613 0.593 RESID 16 (Q): CA 56.402 56.402 56.696 -0.294 RESID 16 (Q): CB 29.169 29.169 28.371 0.798 RESID 16 (Q): H 8.284 8.284 8.273 0.011 RESID 17 (S): N 116.112 116.112 114.342 1.770 RESID 17 (S): HA 4.440 4.440 4.467 -0.027 RESID 17 (S): C 174.568 174.568 173.859 0.709 RESID 17 (S): CA 58.911 58.911 58.128 0.783 RESID 17 (S): CB 63.897 63.897 61.796 2.101 RESID 17 (S): H 8.211 8.211 7.813 0.398 RESID 18 (E): N 121.378 121.378 124.541 -3.163 RESID 18 (E): HA 4.379 4.379 4.556 -0.177 RESID 18 (E): C 175.934 175.934 174.938 0.996 RESID 18 (E): CA 56.406 56.406 56.354 0.052 RESID 18 (E): CB 29.133 29.133 32.331 -3.198 RESID 18 (E): H 8.262 8.262 8.175 0.087 RESID 19 (C): N 119.418 119.418 117.104 2.314 RESID 19 (C): HA 4.444 4.444 4.458 -0.014 RESID 19 (C): C 174.568 174.568 173.776 0.792 RESID 19 (C): CA 58.839 58.839 59.953 -1.114 RESID 19 (C): CB 27.973 27.973 28.670 -0.697 RESID 19 (C): H 8.182 8.182 8.875 -0.693 RESID 20 (E): N 122.737 122.737 117.706 5.031 RESID 20 (E): HA 4.307 4.307 4.592 -0.285 RESID 20 (E): C 176.083 176.083 176.324 -0.241 RESID 20 (E): CA 56.540 56.540 56.418 0.122 RESID 20 (E): CB 28.866 28.866 29.486 -0.620 RESID 20 (E): H 8.303 8.303 7.801 0.502 RESID 21 (Y): N 119.549 119.549 120.235 -0.686 RESID 21 (Y): HA 4.474 4.474 4.133 0.341 RESID 21 (Y): C 175.826 175.826 174.021 1.805 RESID 21 (Y): CA 58.671 58.671 59.717 -1.046 RESID 21 (Y): CB 38.589 38.589 37.490 1.099 RESID 21 (Y): H 7.888 7.888 8.160 -0.272 RESID 22 (T): N 112.218 112.218 110.971 1.247 RESID 22 (T): HA 4.163 4.163 3.090 1.073 RESID 22 (T): C 174.737 174.737 173.332 1.405 RESID 22 (T): CA 62.778 62.778 63.615 -0.838 RESID 22 (T): CB 69.531 69.531 69.186 0.345 RESID 22 (T): H 7.683 7.683 7.294 0.389 RESID 23 (D): N 121.090 121.090 120.190 0.900 RESID 23 (D): HA 4.711 4.711 4.676 0.035 RESID 23 (D): C 176.279 176.279 176.669 -0.390 RESID 23 (D): CA 54.110 54.110 52.986 1.123 RESID 23 (D): CB 39.338 39.338 39.662 -0.324 RESID 23 (D): H 8.059 8.059 7.525 0.534 RESID 24 (W): N 121.546 121.546 121.095 0.451 RESID 24 (W): HA 4.486 4.486 4.361 0.125 RESID 24 (W): C 177.051 177.051 176.949 0.102 RESID 24 (W): CA 58.828 58.828 58.951 -0.123 RESID 24 (W): CB 29.068 29.068 28.055 1.013 RESID 24 (W): H 7.888 7.888 6.712 1.176 RESID 25 (K): N 120.106 120.106 119.814 0.292 RESID 25 (K): HA 3.990 3.990 4.534 -0.544 RESID 25 (K): C 176.764 176.764 175.794 0.970 RESID 25 (K): CA 57.722 57.722 56.404 1.318 RESID 25 (K): CB 32.301 32.301 31.772 0.529 RESID 25 (K): H 7.620 7.620 8.109 -0.489 RESID 26 (S): N 114.114 114.114 115.860 -1.746 RESID 26 (S): HA 4.471 4.471 4.623 -0.152 RESID 26 (S): C 175.124 175.124 174.458 0.666 RESID 26 (S): CA 58.757 58.757 58.550 0.207 RESID 26 (S): CB 63.812 63.812 64.523 -0.711 RESID 26 (S): H 7.796 7.796 7.986 -0.190 RESID 27 (S): N 116.655 116.655 117.700 -1.045 RESID 27 (S): HA 4.386 4.386 4.118 0.268 RESID 27 (S): C 175.505 175.505 174.704 0.801 RESID 27 (S): CA 59.611 59.611 58.965 0.646 RESID 27 (S): CB 64.117 64.117 62.176 1.941 RESID 27 (S): H 8.046 8.046 8.812 -0.766 RESID 28 (G): N 111.049 111.049 105.164 5.885 RESID 28 (G): C 174.495 174.495 174.247 0.248 RESID 28 (G): CA 46.121 46.121 45.302 0.819 RESID 28 (G): H 8.304 8.304 8.727 -0.423 RESID 29 (A): N 121.693 121.693 120.534 1.159 RESID 29 (A): HA 4.349 4.349 4.024 0.325 RESID 29 (A): C 177.695 177.695 177.202 0.493 RESID 29 (A): CA 53.111 53.111 53.176 -0.065 RESID 29 (A): CB 19.964 19.964 17.880 2.084 RESID 29 (A): H 7.941 7.941 7.985 -0.044 RESID 30 (L): N 117.996 117.996 120.153 -2.157 RESID 30 (L): HA 4.182 4.182 4.433 -0.251 RESID 30 (L): C 177.484 177.484 176.177 1.307 RESID 30 (L): CA 57.970 57.970 54.984 2.986 RESID 30 (L): CB 42.422 42.422 42.870 -0.448 RESID 30 (L): H 7.968 7.968 7.946 0.022 RESID 31 (I): N 117.106 117.106 118.939 -1.833 RESID 31 (I): HA 3.939 3.939 4.190 -0.251 RESID 31 (I): C 174.998 174.998 174.510 0.488 RESID 31 (I): CA 65.922 65.922 61.945 3.977 RESID 31 (I): CB 35.108 35.108 36.726 -1.618 RESID 31 (I): H 8.027 8.027 7.892 0.135 RESID 32 (P): HA 4.284 4.284 4.302 -0.018 RESID 32 (P): C 178.663 178.663 178.092 0.571 RESID 32 (P): CA 65.993 65.993 64.952 1.041 RESID 32 (P): CB 31.056 31.056 31.683 -0.627 RESID 33 (A): N 119.031 119.031 121.398 -2.367 RESID 33 (A): HA 4.166 4.166 4.306 -0.140 RESID 33 (A): C 178.942 178.942 178.852 0.090 RESID 33 (A): CA 55.540 55.540 54.371 1.169 RESID 33 (A): CB 18.485 18.485 18.580 -0.095 RESID 33 (A): H 7.580 7.580 8.400 -0.820 RESID 34 (I): N 117.923 117.923 115.616 2.307 RESID 34 (I): HA 3.699 3.699 4.036 -0.337 RESID 34 (I): C 177.833 177.833 175.939 1.894 RESID 34 (I): CA 65.112 65.112 62.994 2.118 RESID 34 (I): CB 37.351 37.351 36.873 0.478 RESID 34 (I): H 8.234 8.234 8.318 -0.084 RESID 35 (Y): N 118.746 118.746 120.405 -1.659 RESID 35 (Y): HA 4.115 4.115 4.454 -0.339 RESID 35 (Y): C 178.044 178.044 177.040 1.004 RESID 35 (Y): CA 61.758 61.758 61.193 0.565 RESID 35 (Y): CB 38.015 38.015 39.313 -1.298 RESID 35 (Y): H 8.355 8.355 7.357 0.998 RESID 36 (M): N 117.813 117.813 117.828 -0.015 RESID 36 (M): HA 4.281 4.281 4.480 -0.199 RESID 36 (M): C 178.139 178.139 178.688 -0.549 RESID 36 (M): CA 58.482 58.482 57.908 0.574 RESID 36 (M): CB 31.716 31.716 32.812 -1.096 RESID 36 (M): H 8.107 8.107 7.835 0.272 RESID 37 (L): N 120.311 120.311 121.348 -1.037 RESID 37 (L): HA 4.075 4.075 4.157 -0.082 RESID 37 (L): C 178.399 178.399 176.971 1.428 RESID 37 (L): CA 58.470 58.470 58.029 0.441 RESID 37 (L): CB 41.953 41.953 41.959 -0.006 RESID 37 (L): H 8.229 8.229 7.816 0.413 RESID 38 (V): N 118.080 118.080 114.745 3.335 RESID 38 (V): HA 3.525 3.525 4.137 -0.612 RESID 38 (V): C 178.139 178.139 176.273 1.866 RESID 38 (V): CA 67.152 67.152 61.579 5.573 RESID 38 (V): CB 31.450 31.450 31.806 -0.356 RESID 38 (V): H 8.363 8.363 7.190 1.173 RESID 39 (F): N 120.151 120.151 119.999 0.152 RESID 39 (F): HA 4.223 4.223 4.625 -0.402 RESID 39 (F): C 178.544 178.544 174.986 3.558 RESID 39 (F): CA 61.326 61.326 58.431 2.895 RESID 39 (F): CB 38.916 38.916 41.238 -2.322 RESID 39 (F): H 8.306 8.306 8.172 0.134 RESID 40 (L): N 121.004 121.004 114.577 6.427 RESID 40 (L): HA 4.023 4.023 4.751 -0.728 RESID 40 (L): C 179.704 179.704 176.721 2.983 RESID 40 (L): CA 57.938 57.938 54.951 2.987 RESID 40 (L): CB 42.292 42.292 42.272 0.020 RESID 40 (L): H 8.567 8.567 7.407 1.160 RESID 41 (L): N 119.593 119.593 122.444 -2.851 RESID 41 (L): HA 4.061 4.061 3.988 0.073 RESID 41 (L): C 178.966 178.966 177.650 1.316 RESID 41 (L): CA 57.696 57.696 57.388 0.308 RESID 41 (L): CB 41.792 41.792 42.073 -0.281 RESID 41 (L): H 8.503 8.503 7.680 0.823 RESID 42 (G): N 105.838 105.838 102.369 3.469 RESID 42 (G): C 175.587 175.587 174.438 1.149 RESID 42 (G): CA 46.570 46.570 45.354 1.216 RESID 42 (G): H 8.355 8.355 7.962 0.393 RESID 43 (T): N 112.333 112.333 114.619 -2.286 RESID 43 (T): HA 4.290 4.290 4.370 -0.080 RESID 43 (T): C 175.765 175.765 175.754 0.011 RESID 43 (T): CA 63.680 63.680 62.341 1.339 RESID 43 (T): CB 69.626 69.626 69.617 0.009 RESID 43 (T): H 7.895 7.895 7.961 -0.066 RESID 44 (T): N 112.041 112.041 115.470 -3.429 RESID 44 (T): HA 4.388 4.388 4.135 0.253 RESID 44 (T): C 175.555 175.555 175.418 0.137 RESID 44 (T): CA 62.732 62.732 63.151 -0.419 RESID 44 (T): CB 70.240 70.240 68.776 1.464 RESID 44 (T): H 7.684 7.684 7.595 0.089 RESID 45 (G): N 109.756 109.756 108.529 1.227 RESID 45 (G): C 174.948 174.948 173.202 1.746 RESID 45 (G): CA 46.352 46.352 44.939 1.413 RESID 45 (G): H 8.058 8.058 8.376 -0.318 RESID 46 (N): N 117.561 117.561 118.382 -0.821 RESID 46 (N): HA 4.845 4.845 4.463 0.382 RESID 46 (N): C 175.853 175.853 175.000 0.853 RESID 46 (N): CA 54.092 54.092 53.258 0.834 RESID 46 (N): CB 39.513 39.513 37.490 2.022 RESID 46 (N): H 8.202 8.202 7.892 0.310 RESID 47 (G): N 108.715 108.715 105.996 2.719 RESID 47 (G): C 174.431 174.431 174.297 0.134 RESID 47 (G): CA 47.161 47.161 45.628 1.533 RESID 47 (G): H 8.600 8.600 8.411 0.189 RESID 48 (L): N 120.089 120.089 121.226 -1.137 RESID 48 (L): HA 4.319 4.319 4.763 -0.444 RESID 48 (L): C 179.243 179.243 176.834 2.409 RESID 48 (L): CA 57.316 57.316 54.893 2.423 RESID 48 (L): CB 41.838 41.838 43.283 -1.445 RESID 48 (L): H 8.003 8.003 7.817 0.186 RESID 49 (V): N 120.573 120.573 119.313 1.260 RESID 49 (V): HA 3.821 3.821 4.194 -0.373 RESID 49 (V): C 177.520 177.520 177.456 0.064 RESID 49 (V): CA 66.062 66.062 64.884 1.178 RESID 49 (V): CB 31.488 31.488 31.808 -0.320 RESID 49 (V): H 7.910 7.910 7.998 -0.088 RESID 50 (L): N 119.718 119.718 116.815 2.903 RESID 50 (L): HA 4.027 4.027 4.447 -0.420 RESID 50 (L): C 178.169 178.169 178.217 -0.048 RESID 50 (L): CA 58.052 58.052 56.926 1.126 RESID 50 (L): CB 41.741 41.741 40.211 1.530 RESID 50 (L): H 7.860 7.860 8.092 -0.232 RESID 51 (W): N 118.071 118.071 120.233 -2.162 RESID 51 (W): HA 4.542 4.542 4.669 -0.127 RESID 51 (W): C 177.296 177.296 177.459 -0.163 RESID 51 (W): CA 59.918 59.918 59.307 0.611 RESID 51 (W): CB 29.975 29.975 28.761 1.214 RESID 51 (W): H 8.109 8.109 8.252 -0.143 RESID 52 (T): N 113.243 113.243 116.040 -2.797 RESID 52 (T): HA 3.773 3.773 3.435 0.338 RESID 52 (T): C 176.402 176.402 176.194 0.208 RESID 52 (T): CA 66.690 66.690 65.489 1.201 RESID 52 (T): CB 68.921 68.921 68.476 0.445 RESID 52 (T): H 8.072 8.072 7.570 0.502 RESID 53 (V): N 120.307 120.307 120.778 -0.471 RESID 53 (V): HA 3.663 3.663 3.653 0.010 RESID 53 (V): C 177.362 177.362 177.208 0.154 RESID 53 (V): CA 66.292 66.292 65.298 0.994 RESID 53 (V): CB 31.717 31.717 31.220 0.497 RESID 53 (V): H 8.006 8.006 7.493 0.513 RESID 54 (F): N 119.041 119.041 119.240 -0.199 RESID 54 (F): HA 4.228 4.228 4.080 0.148 RESID 54 (F): C 177.476 177.476 176.520 0.956 RESID 54 (F): CA 60.892 60.892 60.727 0.165 RESID 54 (F): CB 38.596 38.596 38.844 -0.248 RESID 54 (F): H 8.143 8.143 7.525 0.618 RESID 55 (R): N 117.543 117.543 118.696 -1.153 RESID 55 (R): HA 3.863 3.863 3.186 0.677 RESID 55 (R): C 177.832 177.832 177.297 0.535 RESID 55 (R): CA 57.706 57.706 57.638 0.069 RESID 55 (R): CB 29.476 29.476 30.099 -0.623 RESID 55 (R): H 8.112 8.112 7.094 1.018 RESID 56 (K): N 118.390 118.390 117.418 0.972 RESID 56 (K): HA 4.163 4.163 3.895 0.268 RESID 56 (K): C 177.400 177.400 177.307 0.093 RESID 56 (K): CA 57.710 57.710 57.688 0.022 RESID 56 (K): CB 32.779 32.779 31.738 1.041 RESID 56 (K): H 7.789 7.789 7.518 0.271 RESID 57 (K): N 118.190 118.190 116.744 1.446 RESID 57 (K): HA 4.259 4.259 4.195 0.064 RESID 57 (K): C 176.791 176.791 175.845 0.946 RESID 57 (K): CA 56.425 56.425 54.201 2.224 RESID 57 (K): CB 32.823 32.823 30.762 2.061 RESID 57 (K): H 7.821 7.821 7.116 0.705 RESID 58 (G): N 107.289 107.289 107.908 -0.619 RESID 58 (G): C 173.607 173.607 174.340 -0.733 RESID 58 (G): CA 45.474 45.474 44.208 1.266 RESID 58 (G): H 7.927 7.927 7.039 0.888 RESID 59 (H): N 116.847 116.847 120.009 -3.162 RESID 59 (H): HA 4.693 4.693 4.248 0.445 RESID 59 (H): C 174.153 174.153 175.276 -1.123 RESID 59 (H): CA 55.158 55.158 57.646 -2.488 RESID 59 (H): CB 28.915 28.915 29.731 -0.816 RESID 59 (H): H 8.120 8.120 7.343 0.777 RESID 60 (H): N 118.028 118.028 118.436 -0.408 RESID 60 (H): HA 4.692 4.692 4.171 0.521 RESID 60 (H): C 173.987 173.987 175.136 -1.149 RESID 60 (H): CA 55.508 55.508 56.115 -0.607 RESID 60 (H): CB 28.825 28.825 29.591 -0.766 RESID 60 (H): H 8.328 8.328 8.074 0.254 RESID 61 (H): N 118.101 118.101 123.459 -5.358 RESID 61 (H): HA 4.690 4.690 4.656 0.034 RESID 61 (H): C 174.032 174.032 174.640 -0.608 RESID 61 (H): CA 55.718 55.718 54.220 1.498 RESID 61 (H): CB 28.895 28.895 30.273 -1.378 RESID 61 (H): H 8.351 8.351 7.705 0.646 RESID 62 (H): N 118.704 118.704 117.261 1.443 RESID 62 (H): HA 4.701 4.701 4.535 0.166 RESID 62 (H): C 173.803 173.803 175.123 -1.320 RESID 62 (H): CA 55.604 55.604 56.185 -0.581 RESID 62 (H): CB 29.163 29.163 30.087 -0.924 RESID 62 (H): H 8.381 8.381 8.359 0.022 RESID 63 (H): N 118.853 118.853 121.396 -2.543 RESID 63 (H): HA 4.681 4.681 4.428 0.253 RESID 63 (H): C 173.576 173.576 176.658 -3.082 RESID 63 (H): CA 55.698 55.698 57.119 -1.421 RESID 63 (H): CB 29.133 29.133 30.555 -1.421 RESID 63 (H): H 8.299 8.299 8.696 -0.397 N HA C CA CB H RESID 3 (E): -0.474 0.174 0.817 -0.086 -0.482 -0.527 RESID 4 (G): -1.267 ----- 0.115 0.742 ----- -0.203 RESID 5 (G): -1.584 ----- 0.866 0.172 ----- 0.093 RESID 6 (D): -0.647 0.062 1.859 0.994 -2.911 0.567 RESID 7 (F): -0.643 -0.064 2.078 1.218 -1.246 0.075 RESID 8 (D): -1.961 -0.183 0.682 0.341 -2.312 0.211 RESID 9 (N): -1.330 -0.263 1.019 1.464 0.099 0.052 RESID 10 (Y): -1.896 0.174 0.103 0.722 2.353 -0.068 RESID 11 (Y): -0.818 0.105 -0.287 0.573 0.082 -0.564 RESID 12 (G): -1.885 ----- 0.845 0.778 ----- -1.140 RESID 13 (A): 1.662 -0.492 1.634 0.871 -0.141 -0.355 RESID 14 (D): -2.126 -0.116 -0.278 -0.139 -1.364 -0.544 RESID 15 (N): 1.892 -0.103 -0.423 0.370 -0.517 0.319 RESID 16 (Q): 0.799 0.215 0.593 -0.294 0.798 0.011 RESID 17 (S): 1.770 -0.027 0.709 0.783 2.101 0.398 RESID 18 (E): -3.163 -0.177 0.996 0.052 -3.198 0.087 RESID 19 (C): 2.314 -0.014 0.792 -1.114 -0.697 -0.693 RESID 20 (E): 5.031 -0.285 -0.241 0.122 -0.620 0.502 RESID 21 (Y): -0.686 0.341 1.805 -1.046 1.099 -0.272 RESID 22 (T): 1.247 1.073 1.405 -0.838 0.345 0.389 RESID 23 (D): 0.900 0.035 -0.390 1.123 -0.324 0.534 RESID 24 (W): 0.451 0.125 0.102 -0.123 1.013 1.176 RESID 25 (K): 0.292 -0.544 0.970 1.318 0.529 -0.489 RESID 26 (S): -1.746 -0.152 0.666 0.207 -0.711 -0.190 RESID 27 (S): -1.045 0.268 0.801 0.646 1.941 -0.766 RESID 28 (G): 5.885 ----- 0.248 0.819 ----- -0.423 RESID 29 (A): 1.159 0.325 0.493 -0.065 2.084 -0.044 RESID 30 (L): -2.157 -0.251 1.307 2.986 -0.448 0.022 RESID 31 (I): -1.833 -0.251 0.488 3.977 -1.618 0.135 RESID 32 (P): ----- -0.018 0.571 1.041 -0.627 ----- RESID 33 (A): -2.367 -0.140 0.090 1.169 -0.095 -0.820 RESID 34 (I): 2.307 -0.337 1.894 2.118 0.478 -0.084 RESID 35 (Y): -1.659 -0.339 1.004 0.565 -1.298 0.998 RESID 36 (M): -0.015 -0.199 -0.549 0.574 -1.096 0.272 RESID 37 (L): -1.037 -0.082 1.428 0.441 -0.006 0.413 RESID 38 (V): 3.335 -0.612 1.866 5.573 -0.356 1.173 RESID 39 (F): 0.152 -0.402 3.558 2.895 -2.322 0.134 RESID 40 (L): 6.427 -0.728 2.983 2.987 0.020 1.160 RESID 41 (L): -2.851 0.073 1.316 0.308 -0.281 0.823 RESID 42 (G): 3.469 ----- 1.149 1.216 ----- 0.393 RESID 43 (T): -2.286 -0.080 0.011 1.339 0.009 -0.066 RESID 44 (T): -3.429 0.253 0.137 -0.419 1.464 0.089 RESID 45 (G): 1.227 ----- 1.746 1.413 ----- -0.318 RESID 46 (N): -0.821 0.382 0.853 0.834 2.022 0.310 RESID 47 (G): 2.719 ----- 0.134 1.533 ----- 0.189 RESID 48 (L): -1.137 -0.444 2.409 2.423 -1.445 0.186 RESID 49 (V): 1.260 -0.373 0.064 1.178 -0.320 -0.088 RESID 50 (L): 2.903 -0.420 -0.048 1.126 1.530 -0.232 RESID 51 (W): -2.162 -0.127 -0.163 0.611 1.214 -0.143 RESID 52 (T): -2.797 0.338 0.208 1.201 0.445 0.502 RESID 53 (V): -0.471 0.010 0.154 0.994 0.497 0.513 RESID 54 (F): -0.199 0.148 0.956 0.165 -0.248 0.618 RESID 55 (R): -1.153 0.677 0.535 0.069 -0.623 1.018 RESID 56 (K): 0.972 0.268 0.093 0.022 1.041 0.271 RESID 57 (K): 1.446 0.064 0.946 2.224 2.061 0.705 RESID 58 (G): -0.619 ----- -0.733 1.266 ----- 0.888 RESID 59 (H): -3.162 0.445 -1.123 -2.488 -0.816 0.777 RESID 60 (H): -0.408 0.521 -1.149 -0.607 -0.766 0.254 RESID 61 (H): -5.358 0.034 -0.608 1.498 -1.378 0.646 RESID 62 (H): 1.443 0.166 -1.320 -0.581 -0.924 0.022 RESID 63 (H): -2.543 0.253 -3.082 -1.421 -1.421 -0.397 DATA CS_STAT_INFO N RMS: 2.276 ppm Count: 61 Average Difference: 0.128 +/- 2.291 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 64 Average Difference: 0.009 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 62 Average Difference: -0.569 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.472 ppm Count: 62 Average Difference: -0.778 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 54 Average Difference: 0.160 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 61 Average Difference: -0.150 +/- 0.518 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 123.267 -0.505 RESID 2 (E): HA 4.438 4.438 4.431 0.007 RESID 2 (E): C 175.581 175.581 175.569 0.012 RESID 2 (E): CA 56.360 56.360 56.383 -0.023 RESID 2 (E): CB 29.582 29.582 29.162 0.420 RESID 2 (E): H 8.628 8.628 8.622 0.006 RESID 3 (E): N 121.071 121.071 120.491 0.580 RESID 3 (E): HA 4.381 4.381 4.523 -0.142 RESID 3 (E): C 176.457 176.457 176.205 0.252 RESID 3 (E): CA 56.348 56.348 56.635 -0.287 RESID 3 (E): CB 29.199 29.199 29.304 -0.105 RESID 3 (E): H 8.393 8.393 7.736 0.657 RESID 4 (G): N 109.717 109.717 111.523 -1.806 RESID 4 (G): C 174.677 174.677 174.865 -0.188 RESID 4 (G): CA 45.641 45.641 45.469 0.172 RESID 4 (G): H 8.377 8.377 8.375 0.002 RESID 5 (G): N 108.373 108.373 111.518 -3.145 RESID 5 (G): C 174.047 174.047 174.608 -0.561 RESID 5 (G): CA 45.572 45.572 44.923 0.649 RESID 5 (G): H 8.115 8.115 8.544 -0.429 RESID 6 (D): N 118.996 118.996 118.765 0.231 RESID 6 (D): HA 4.649 4.649 4.325 0.324 RESID 6 (D): C 175.903 175.903 174.538 1.365 RESID 6 (D): CA 54.045 54.045 55.233 -1.188 RESID 6 (D): CB 39.344 39.344 40.227 -0.883 RESID 6 (D): H 8.166 8.166 8.166 -0.000 RESID 7 (F): N 119.750 119.750 121.193 -1.443 RESID 7 (F): HA 4.550 4.550 4.590 -0.040 RESID 7 (F): C 175.919 175.919 174.079 1.840 RESID 7 (F): CA 58.932 58.932 57.560 1.372 RESID 7 (F): CB 39.180 39.180 40.489 -1.309 RESID 7 (F): H 8.151 8.151 8.440 -0.289 RESID 8 (D): N 118.526 118.526 123.086 -4.560 RESID 8 (D): HA 4.498 4.498 4.387 0.111 RESID 8 (D): C 175.787 175.787 174.923 0.864 RESID 8 (D): CA 54.635 54.635 54.373 0.262 RESID 8 (D): CB 39.203 39.203 41.612 -2.409 RESID 8 (D): H 8.161 8.161 8.309 -0.148 RESID 9 (N): N 117.291 117.291 118.338 -1.047 RESID 9 (N): HA 4.571 4.571 4.767 -0.196 RESID 9 (N): C 175.142 175.142 173.929 1.213 RESID 9 (N): CA 53.934 53.934 52.435 1.499 RESID 9 (N): CB 38.792 38.792 38.446 0.346 RESID 9 (N): H 8.013 8.013 7.711 0.302 RESID 10 (Y): N 119.112 119.112 120.803 -1.691 RESID 10 (Y): HA 4.446 4.446 4.343 0.103 RESID 10 (Y): C 175.513 175.513 177.287 -1.774 RESID 10 (Y): CA 58.974 58.974 57.756 1.218 RESID 10 (Y): CB 38.883 38.883 38.365 0.518 RESID 10 (Y): H 7.848 7.848 7.264 0.584 RESID 11 (Y): N 119.438 119.438 121.959 -2.521 RESID 11 (Y): HA 4.507 4.507 4.247 0.260 RESID 11 (Y): C 175.939 175.939 176.994 -1.055 RESID 11 (Y): CA 58.297 58.297 58.220 0.077 RESID 11 (Y): CB 38.967 38.967 38.899 0.068 RESID 11 (Y): H 7.849 7.849 8.661 -0.812 RESID 12 (G): N 109.685 109.685 106.219 3.466 RESID 12 (G): C 174.099 174.099 173.928 0.171 RESID 12 (G): CA 45.545 45.545 44.660 0.885 RESID 12 (G): H 7.792 7.792 8.709 -0.917 RESID 13 (A): N 123.072 123.072 126.314 -3.242 RESID 13 (A): HA 4.275 4.275 4.535 -0.260 RESID 13 (A): C 177.669 177.669 176.396 1.273 RESID 13 (A): CA 52.970 52.970 50.278 2.692 RESID 13 (A): CB 19.290 19.290 18.394 0.896 RESID 13 (A): H 7.880 7.880 8.102 -0.222 RESID 14 (D): N 117.540 117.540 121.098 -3.558 RESID 14 (D): HA 4.649 4.649 4.446 0.203 RESID 14 (D): C 175.649 175.649 175.568 0.081 RESID 14 (D): CA 53.964 53.964 54.959 -0.995 RESID 14 (D): CB 39.683 39.683 39.175 0.508 RESID 14 (D): H 8.281 8.281 7.987 0.294 RESID 15 (N): N 118.400 118.400 120.453 -2.053 RESID 15 (N): HA 4.686 4.686 4.765 -0.079 RESID 15 (N): C 175.351 175.351 175.866 -0.515 RESID 15 (N): CA 53.608 53.608 53.705 -0.097 RESID 15 (N): CB 38.942 38.942 39.956 -1.014 RESID 15 (N): H 8.137 8.137 8.742 -0.605 RESID 16 (Q): N 120.072 120.072 122.561 -2.489 RESID 16 (Q): HA 4.360 4.360 4.304 0.056 RESID 16 (Q): C 176.206 176.206 175.649 0.557 RESID 16 (Q): CA 56.402 56.402 56.104 0.298 RESID 16 (Q): CB 29.169 29.169 26.857 2.312 RESID 16 (Q): H 8.284 8.284 8.048 0.236 RESID 17 (S): N 116.112 116.112 118.135 -2.023 RESID 17 (S): HA 4.440 4.440 4.554 -0.114 RESID 17 (S): C 174.568 174.568 173.531 1.037 RESID 17 (S): CA 58.911 58.911 58.415 0.496 RESID 17 (S): CB 63.897 63.897 63.129 0.768 RESID 17 (S): H 8.211 8.211 8.564 -0.353 RESID 18 (E): N 121.378 121.378 128.997 -7.619 RESID 18 (E): HA 4.379 4.379 4.561 -0.182 RESID 18 (E): C 175.934 175.934 175.016 0.918 RESID 18 (E): CA 56.406 56.406 55.902 0.504 RESID 18 (E): CB 29.133 29.133 30.907 -1.774 RESID 18 (E): H 8.262 8.262 8.443 -0.181 RESID 19 (C): N 119.418 119.418 121.771 -2.353 RESID 19 (C): HA 4.444 4.444 4.653 -0.209 RESID 19 (C): C 174.568 174.568 174.849 -0.281 RESID 19 (C): CA 58.839 58.839 57.833 1.006 RESID 19 (C): CB 27.973 27.973 29.808 -1.835 RESID 19 (C): H 8.182 8.182 8.271 -0.089 RESID 20 (E): N 122.737 122.737 115.181 7.556 RESID 20 (E): HA 4.307 4.307 3.948 0.359 RESID 20 (E): C 176.083 176.083 174.794 1.289 RESID 20 (E): CA 56.540 56.540 58.308 -1.768 RESID 20 (E): CB 28.866 28.866 27.969 0.897 RESID 20 (E): H 8.303 8.303 8.974 -0.671 RESID 21 (Y): N 119.549 119.549 115.586 3.963 RESID 21 (Y): HA 4.474 4.474 4.614 -0.140 RESID 21 (Y): C 175.826 175.826 174.838 0.988 RESID 21 (Y): CA 58.671 58.671 58.486 0.185 RESID 21 (Y): CB 38.589 38.589 40.627 -2.038 RESID 21 (Y): H 7.888 7.888 7.767 0.121 RESID 22 (T): N 112.218 112.218 115.883 -3.665 RESID 22 (T): HA 4.163 4.163 3.038 1.125 RESID 22 (T): C 174.737 174.737 173.379 1.358 RESID 22 (T): CA 62.778 62.778 65.910 -3.132 RESID 22 (T): CB 69.531 69.531 68.943 0.588 RESID 22 (T): H 7.683 7.683 7.412 0.271 RESID 23 (D): N 121.090 121.090 118.900 2.190 RESID 23 (D): HA 4.711 4.711 4.565 0.146 RESID 23 (D): C 176.279 176.279 177.182 -0.903 RESID 23 (D): CA 54.110 54.110 53.248 0.862 RESID 23 (D): CB 39.338 39.338 40.032 -0.694 RESID 23 (D): H 8.059 8.059 8.033 0.026 RESID 24 (W): N 121.546 121.546 121.831 -0.285 RESID 24 (W): HA 4.486 4.486 4.277 0.209 RESID 24 (W): C 177.051 177.051 176.443 0.608 RESID 24 (W): CA 58.828 58.828 57.462 1.366 RESID 24 (W): CB 29.068 29.068 27.516 1.552 RESID 24 (W): H 7.888 7.888 6.668 1.220 RESID 25 (K): N 120.106 120.106 121.209 -1.103 RESID 25 (K): HA 3.990 3.990 4.072 -0.082 RESID 25 (K): C 176.764 176.764 178.015 -1.251 RESID 25 (K): CA 57.722 57.722 58.094 -0.372 RESID 25 (K): CB 32.301 32.301 32.194 0.107 RESID 25 (K): H 7.620 7.620 8.316 -0.696 RESID 26 (S): N 114.114 114.114 109.947 4.167 RESID 26 (S): HA 4.471 4.471 4.262 0.209 RESID 26 (S): C 175.124 175.124 174.684 0.440 RESID 26 (S): CA 58.757 58.757 59.510 -0.753 RESID 26 (S): CB 63.812 63.812 62.392 1.420 RESID 26 (S): H 7.796 7.796 8.693 -0.897 RESID 27 (S): N 116.655 116.655 114.446 2.209 RESID 27 (S): HA 4.386 4.386 4.698 -0.312 RESID 27 (S): C 175.505 175.505 174.921 0.584 RESID 27 (S): CA 59.611 59.611 60.479 -0.868 RESID 27 (S): CB 64.117 64.117 64.256 -0.139 RESID 27 (S): H 8.046 8.046 8.108 -0.062 RESID 28 (G): N 111.049 111.049 107.285 3.764 RESID 28 (G): C 174.495 174.495 173.027 1.468 RESID 28 (G): CA 46.121 46.121 44.858 1.263 RESID 28 (G): H 8.304 8.304 7.874 0.430 RESID 29 (A): N 121.693 121.693 121.592 0.101 RESID 29 (A): HA 4.349 4.349 4.099 0.250 RESID 29 (A): C 177.695 177.695 176.815 0.880 RESID 29 (A): CA 53.111 53.111 52.516 0.595 RESID 29 (A): CB 19.964 19.964 18.635 1.329 RESID 29 (A): H 7.941 7.941 7.819 0.122 RESID 30 (L): N 117.996 117.996 124.589 -6.593 RESID 30 (L): HA 4.182 4.182 4.432 -0.250 RESID 30 (L): C 177.484 177.484 176.441 1.043 RESID 30 (L): CA 57.970 57.970 55.300 2.670 RESID 30 (L): CB 42.422 42.422 41.883 0.539 RESID 30 (L): H 7.968 7.968 8.449 -0.481 RESID 31 (I): N 117.106 117.106 117.938 -0.832 RESID 31 (I): HA 3.939 3.939 4.145 -0.206 RESID 31 (I): C 174.998 174.998 174.631 0.367 RESID 31 (I): CA 65.922 65.922 62.473 3.449 RESID 31 (I): CB 35.108 35.108 36.566 -1.458 RESID 31 (I): H 8.027 8.027 7.638 0.389 RESID 32 (P): HA 4.284 4.284 4.484 -0.200 RESID 32 (P): C 178.663 178.663 177.884 0.779 RESID 32 (P): CA 65.993 65.993 64.896 1.097 RESID 32 (P): CB 31.056 31.056 30.821 0.235 RESID 33 (A): N 119.031 119.031 120.354 -1.323 RESID 33 (A): HA 4.166 4.166 4.216 -0.050 RESID 33 (A): C 178.942 178.942 179.725 -0.783 RESID 33 (A): CA 55.540 55.540 54.753 0.787 RESID 33 (A): CB 18.485 18.485 18.413 0.072 RESID 33 (A): H 7.580 7.580 8.354 -0.774 RESID 34 (I): N 117.923 117.923 118.346 -0.423 RESID 34 (I): HA 3.699 3.699 3.982 -0.283 RESID 34 (I): C 177.833 177.833 177.378 0.455 RESID 34 (I): CA 65.112 65.112 62.127 2.985 RESID 34 (I): CB 37.351 37.351 37.900 -0.549 RESID 34 (I): H 8.234 8.234 7.532 0.702 RESID 35 (Y): N 118.746 118.746 120.410 -1.664 RESID 35 (Y): HA 4.115 4.115 4.145 -0.030 RESID 35 (Y): C 178.044 178.044 177.713 0.331 RESID 35 (Y): CA 61.758 61.758 62.258 -0.500 RESID 35 (Y): CB 38.015 38.015 38.824 -0.809 RESID 35 (Y): H 8.355 8.355 7.616 0.739 RESID 36 (M): N 117.813 117.813 117.583 0.230 RESID 36 (M): HA 4.281 4.281 4.347 -0.066 RESID 36 (M): C 178.139 178.139 178.292 -0.153 RESID 36 (M): CA 58.482 58.482 58.077 0.405 RESID 36 (M): CB 31.716 31.716 32.582 -0.866 RESID 36 (M): H 8.107 8.107 7.935 0.172 RESID 37 (L): N 120.311 120.311 119.302 1.009 RESID 37 (L): HA 4.075 4.075 4.065 0.010 RESID 37 (L): C 178.399 178.399 178.502 -0.103 RESID 37 (L): CA 58.470 58.470 57.467 1.003 RESID 37 (L): CB 41.953 41.953 41.909 0.044 RESID 37 (L): H 8.229 8.229 7.565 0.664 RESID 38 (V): N 118.080 118.080 116.017 2.063 RESID 38 (V): HA 3.525 3.525 3.881 -0.356 RESID 38 (V): C 178.139 178.139 177.243 0.896 RESID 38 (V): CA 67.152 67.152 64.980 2.172 RESID 38 (V): CB 31.450 31.450 32.093 -0.643 RESID 38 (V): H 8.363 8.363 7.298 1.065 RESID 39 (F): N 120.151 120.151 120.840 -0.689 RESID 39 (F): HA 4.223 4.223 4.138 0.085 RESID 39 (F): C 178.544 178.544 178.172 0.372 RESID 39 (F): CA 61.326 61.326 62.519 -1.193 RESID 39 (F): CB 38.916 38.916 39.346 -0.430 RESID 39 (F): H 8.306 8.306 8.074 0.232 RESID 40 (L): N 121.004 121.004 118.105 2.899 RESID 40 (L): HA 4.023 4.023 4.196 -0.173 RESID 40 (L): C 179.704 179.704 179.156 0.548 RESID 40 (L): CA 57.938 57.938 57.662 0.276 RESID 40 (L): CB 42.292 42.292 41.098 1.194 RESID 40 (L): H 8.567 8.567 7.903 0.664 RESID 41 (L): N 119.593 119.593 115.418 4.175 RESID 41 (L): HA 4.061 4.061 4.169 -0.108 RESID 41 (L): C 178.966 178.966 177.558 1.408 RESID 41 (L): CA 57.696 57.696 55.767 1.929 RESID 41 (L): CB 41.792 41.792 40.063 1.729 RESID 41 (L): H 8.503 8.503 8.030 0.473 RESID 42 (G): N 105.838 105.838 103.438 2.400 RESID 42 (G): C 175.587 175.587 174.120 1.467 RESID 42 (G): CA 46.570 46.570 45.492 1.078 RESID 42 (G): H 8.355 8.355 7.961 0.394 RESID 43 (T): N 112.333 112.333 111.487 0.846 RESID 43 (T): HA 4.290 4.290 4.573 -0.283 RESID 43 (T): C 175.765 175.765 175.082 0.683 RESID 43 (T): CA 63.680 63.680 62.999 0.681 RESID 43 (T): CB 69.626 69.626 70.442 -0.816 RESID 43 (T): H 7.895 7.895 7.738 0.157 RESID 44 (T): N 112.041 112.041 113.784 -1.743 RESID 44 (T): HA 4.388 4.388 4.588 -0.200 RESID 44 (T): C 175.555 175.555 177.091 -1.536 RESID 44 (T): CA 62.732 62.732 63.654 -0.923 RESID 44 (T): CB 70.240 70.240 70.254 -0.014 RESID 44 (T): H 7.684 7.684 8.064 -0.380 RESID 45 (G): N 109.756 109.756 110.372 -0.616 RESID 45 (G): C 174.948 174.948 174.828 0.120 RESID 45 (G): CA 46.352 46.352 46.565 -0.213 RESID 45 (G): H 8.058 8.058 8.571 -0.513 RESID 46 (N): N 117.561 117.561 116.721 0.840 RESID 46 (N): HA 4.845 4.845 4.782 0.063 RESID 46 (N): C 175.853 175.853 175.916 -0.063 RESID 46 (N): CA 54.092 54.092 53.333 0.759 RESID 46 (N): CB 39.513 39.513 38.836 0.677 RESID 46 (N): H 8.202 8.202 7.940 0.262 RESID 47 (G): N 108.715 108.715 108.131 0.584 RESID 47 (G): C 174.431 174.431 174.825 -0.394 RESID 47 (G): CA 47.161 47.161 45.623 1.538 RESID 47 (G): H 8.600 8.600 8.371 0.229 RESID 48 (L): N 120.089 120.089 122.547 -2.458 RESID 48 (L): HA 4.319 4.319 4.167 0.152 RESID 48 (L): C 179.243 179.243 179.140 0.103 RESID 48 (L): CA 57.316 57.316 57.761 -0.445 RESID 48 (L): CB 41.838 41.838 42.255 -0.417 RESID 48 (L): H 8.003 8.003 7.771 0.232 RESID 49 (V): N 120.573 120.573 118.538 2.035 RESID 49 (V): HA 3.821 3.821 3.746 0.075 RESID 49 (V): C 177.520 177.520 177.254 0.266 RESID 49 (V): CA 66.062 66.062 65.378 0.684 RESID 49 (V): CB 31.488 31.488 31.633 -0.145 RESID 49 (V): H 7.910 7.910 8.084 -0.174 RESID 50 (L): N 119.718 119.718 118.070 1.648 RESID 50 (L): HA 4.027 4.027 4.405 -0.378 RESID 50 (L): C 178.169 178.169 179.019 -0.850 RESID 50 (L): CA 58.052 58.052 56.294 1.758 RESID 50 (L): CB 41.741 41.741 41.389 0.352 RESID 50 (L): H 7.860 7.860 7.704 0.156 RESID 51 (W): N 118.071 118.071 123.035 -4.964 RESID 51 (W): HA 4.542 4.542 4.439 0.103 RESID 51 (W): C 177.296 177.296 177.014 0.282 RESID 51 (W): CA 59.918 59.918 59.826 0.092 RESID 51 (W): CB 29.975 29.975 28.234 1.741 RESID 51 (W): H 8.109 8.109 8.773 -0.664 RESID 52 (T): N 113.243 113.243 115.094 -1.851 RESID 52 (T): HA 3.773 3.773 3.505 0.268 RESID 52 (T): C 176.402 176.402 175.634 0.768 RESID 52 (T): CA 66.690 66.690 64.710 1.980 RESID 52 (T): CB 68.921 68.921 68.570 0.351 RESID 52 (T): H 8.072 8.072 7.617 0.455 RESID 53 (V): N 120.307 120.307 120.803 -0.496 RESID 53 (V): HA 3.663 3.663 3.655 0.008 RESID 53 (V): C 177.362 177.362 177.141 0.221 RESID 53 (V): CA 66.292 66.292 66.042 0.250 RESID 53 (V): CB 31.717 31.717 31.731 -0.014 RESID 53 (V): H 8.006 8.006 7.595 0.411 RESID 54 (F): N 119.041 119.041 117.439 1.602 RESID 54 (F): HA 4.228 4.228 4.246 -0.018 RESID 54 (F): C 177.476 177.476 176.552 0.924 RESID 54 (F): CA 60.892 60.892 60.701 0.191 RESID 54 (F): CB 38.596 38.596 38.276 0.320 RESID 54 (F): H 8.143 8.143 7.478 0.665 RESID 55 (R): N 117.543 117.543 118.594 -1.051 RESID 55 (R): HA 3.863 3.863 4.059 -0.196 RESID 55 (R): C 177.832 177.832 178.208 -0.376 RESID 55 (R): CA 57.706 57.706 57.694 0.012 RESID 55 (R): CB 29.476 29.476 29.946 -0.470 RESID 55 (R): H 8.112 8.112 7.507 0.605 RESID 56 (K): N 118.390 118.390 119.840 -1.450 RESID 56 (K): HA 4.163 4.163 4.037 0.126 RESID 56 (K): C 177.400 177.400 179.155 -1.755 RESID 56 (K): CA 57.710 57.710 58.695 -0.985 RESID 56 (K): CB 32.779 32.779 32.028 0.751 RESID 56 (K): H 7.789 7.789 7.500 0.289 RESID 57 (K): N 118.190 118.190 121.601 -3.411 RESID 57 (K): HA 4.259 4.259 4.343 -0.084 RESID 57 (K): C 176.791 176.791 175.916 0.875 RESID 57 (K): CA 56.425 56.425 55.111 1.314 RESID 57 (K): CB 32.823 32.823 31.089 1.734 RESID 57 (K): H 7.821 7.821 7.703 0.118 RESID 58 (G): N 107.289 107.289 108.805 -1.516 RESID 58 (G): C 173.607 173.607 174.694 -1.087 RESID 58 (G): CA 45.474 45.474 45.078 0.396 RESID 58 (G): H 7.927 7.927 7.578 0.349 RESID 59 (H): N 116.847 116.847 121.272 -4.425 RESID 59 (H): HA 4.693 4.693 4.270 0.423 RESID 59 (H): C 174.153 174.153 176.366 -2.213 RESID 59 (H): CA 55.158 55.158 58.535 -3.377 RESID 59 (H): CB 28.915 28.915 30.124 -1.209 RESID 59 (H): H 8.120 8.120 7.958 0.162 RESID 60 (H): N 118.028 118.028 118.285 -0.257 RESID 60 (H): HA 4.692 4.692 4.302 0.390 RESID 60 (H): C 173.987 173.987 175.356 -1.369 RESID 60 (H): CA 55.508 55.508 56.365 -0.858 RESID 60 (H): CB 28.825 28.825 30.166 -1.341 RESID 60 (H): H 8.328 8.328 8.418 -0.090 RESID 61 (H): N 118.101 118.101 125.090 -6.989 RESID 61 (H): HA 4.690 4.690 4.514 0.176 RESID 61 (H): C 174.032 174.032 174.679 -0.647 RESID 61 (H): CA 55.718 55.718 54.588 1.130 RESID 61 (H): CB 28.895 28.895 27.275 1.620 RESID 61 (H): H 8.351 8.351 8.060 0.291 RESID 62 (H): N 118.704 118.704 121.436 -2.732 RESID 62 (H): HA 4.701 4.701 4.444 0.257 RESID 62 (H): C 173.803 173.803 175.607 -1.804 RESID 62 (H): CA 55.604 55.604 56.072 -0.468 RESID 62 (H): CB 29.163 29.163 30.640 -1.477 RESID 62 (H): H 8.381 8.381 8.285 0.096 RESID 63 (H): N 118.853 118.853 123.284 -4.431 RESID 63 (H): HA 4.681 4.681 4.437 0.244 RESID 63 (H): C 173.576 173.576 174.428 -0.852 RESID 63 (H): CA 55.698 55.698 57.448 -1.750 RESID 63 (H): CB 29.133 29.133 29.774 -0.641 RESID 63 (H): H 8.299 8.299 8.411 -0.112 N HA C CA CB H RESID 3 (E): 0.580 -0.142 0.252 -0.287 -0.105 0.657 RESID 4 (G): -1.806 ----- -0.188 0.172 ----- 0.002 RESID 5 (G): -3.145 ----- -0.561 0.649 ----- -0.429 RESID 6 (D): 0.231 0.324 1.365 -1.188 -0.883 -0.000 RESID 7 (F): -1.443 -0.040 1.840 1.372 -1.309 -0.289 RESID 8 (D): -4.560 0.111 0.864 0.262 -2.409 -0.148 RESID 9 (N): -1.047 -0.196 1.213 1.499 0.346 0.302 RESID 10 (Y): -1.691 0.103 -1.774 1.218 0.518 0.584 RESID 11 (Y): -2.521 0.260 -1.055 0.077 0.068 -0.812 RESID 12 (G): 3.466 ----- 0.171 0.885 ----- -0.917 RESID 13 (A): -3.242 -0.260 1.273 2.692 0.896 -0.222 RESID 14 (D): -3.558 0.203 0.081 -0.995 0.508 0.294 RESID 15 (N): -2.053 -0.079 -0.515 -0.097 -1.014 -0.605 RESID 16 (Q): -2.489 0.056 0.557 0.298 2.312 0.236 RESID 17 (S): -2.023 -0.114 1.037 0.496 0.768 -0.353 RESID 18 (E): -7.619 -0.182 0.918 0.504 -1.774 -0.181 RESID 19 (C): -2.353 -0.209 -0.281 1.006 -1.835 -0.089 RESID 20 (E): 7.556 0.359 1.289 -1.768 0.897 -0.671 RESID 21 (Y): 3.963 -0.140 0.988 0.185 -2.038 0.121 RESID 22 (T): -3.665 1.125 1.358 -3.132 0.588 0.271 RESID 23 (D): 2.190 0.146 -0.903 0.862 -0.694 0.026 RESID 24 (W): -0.285 0.209 0.608 1.366 1.552 1.220 RESID 25 (K): -1.103 -0.082 -1.251 -0.372 0.107 -0.696 RESID 26 (S): 4.167 0.209 0.440 -0.753 1.420 -0.897 RESID 27 (S): 2.209 -0.312 0.584 -0.868 -0.139 -0.062 RESID 28 (G): 3.764 ----- 1.468 1.263 ----- 0.430 RESID 29 (A): 0.101 0.250 0.880 0.595 1.329 0.122 RESID 30 (L): -6.593 -0.250 1.043 2.670 0.539 -0.481 RESID 31 (I): -0.832 -0.206 0.367 3.449 -1.458 0.389 RESID 32 (P): ----- -0.200 0.779 1.097 0.235 ----- RESID 33 (A): -1.323 -0.050 -0.783 0.787 0.072 -0.774 RESID 34 (I): -0.423 -0.283 0.455 2.985 -0.549 0.702 RESID 35 (Y): -1.664 -0.030 0.331 -0.500 -0.809 0.739 RESID 36 (M): 0.230 -0.066 -0.153 0.405 -0.866 0.172 RESID 37 (L): 1.009 0.010 -0.103 1.003 0.044 0.664 RESID 38 (V): 2.063 -0.356 0.896 2.172 -0.643 1.065 RESID 39 (F): -0.689 0.085 0.372 -1.193 -0.430 0.232 RESID 40 (L): 2.899 -0.173 0.548 0.276 1.194 0.664 RESID 41 (L): 4.175 -0.108 1.408 1.929 1.729 0.473 RESID 42 (G): 2.400 ----- 1.467 1.078 ----- 0.394 RESID 43 (T): 0.846 -0.283 0.683 0.681 -0.816 0.157 RESID 44 (T): -1.743 -0.200 -1.536 -0.923 -0.014 -0.380 RESID 45 (G): -0.616 ----- 0.120 -0.213 ----- -0.513 RESID 46 (N): 0.840 0.063 -0.063 0.759 0.677 0.262 RESID 47 (G): 0.584 ----- -0.394 1.538 ----- 0.229 RESID 48 (L): -2.458 0.152 0.103 -0.445 -0.417 0.232 RESID 49 (V): 2.035 0.075 0.266 0.684 -0.145 -0.174 RESID 50 (L): 1.648 -0.378 -0.850 1.758 0.352 0.156 RESID 51 (W): -4.964 0.103 0.282 0.092 1.741 -0.664 RESID 52 (T): -1.851 0.268 0.768 1.980 0.351 0.455 RESID 53 (V): -0.496 0.008 0.221 0.250 -0.014 0.411 RESID 54 (F): 1.602 -0.018 0.924 0.191 0.320 0.665 RESID 55 (R): -1.051 -0.196 -0.376 0.012 -0.470 0.605 RESID 56 (K): -1.450 0.126 -1.755 -0.985 0.751 0.289 RESID 57 (K): -3.411 -0.084 0.875 1.314 1.734 0.118 RESID 58 (G): -1.516 ----- -1.087 0.396 ----- 0.349 RESID 59 (H): -4.425 0.423 -2.213 -3.377 -1.209 0.162 RESID 60 (H): -0.257 0.390 -1.369 -0.858 -1.341 -0.090 RESID 61 (H): -6.989 0.176 -0.647 1.130 1.620 0.291 RESID 62 (H): -2.732 0.257 -1.804 -0.468 -1.477 0.096 RESID 63 (H): -4.431 0.244 -0.852 -1.750 -0.641 -0.112 DATA CS_STAT_INFO N RMS: 2.967 ppm Count: 61 Average Difference: 0.762 +/- 2.891 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 64 Average Difference: -0.029 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 62 Average Difference: -0.139 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 62 Average Difference: -0.384 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.068 ppm Count: 54 Average Difference: 0.008 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 61 Average Difference: -0.077 +/- 0.478 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.378 1.384 RESID 2 (E): HA 4.438 4.438 4.546 -0.108 RESID 2 (E): C 175.581 175.581 175.525 0.056 RESID 2 (E): CA 56.360 56.360 56.759 -0.399 RESID 2 (E): CB 29.582 29.582 30.220 -0.638 RESID 2 (E): H 8.628 8.628 8.553 0.075 RESID 3 (E): N 121.071 121.071 125.440 -4.369 RESID 3 (E): HA 4.381 4.381 4.403 -0.022 RESID 3 (E): C 176.457 176.457 176.604 -0.147 RESID 3 (E): CA 56.348 56.348 56.176 0.172 RESID 3 (E): CB 29.199 29.199 28.919 0.280 RESID 3 (E): H 8.393 8.393 9.021 -0.628 RESID 4 (G): N 109.717 109.717 108.252 1.465 RESID 4 (G): C 174.677 174.677 174.323 0.354 RESID 4 (G): CA 45.641 45.641 44.636 1.005 RESID 4 (G): H 8.377 8.377 7.471 0.906 RESID 5 (G): N 108.373 108.373 109.246 -0.873 RESID 5 (G): C 174.047 174.047 173.019 1.028 RESID 5 (G): CA 45.572 45.572 44.818 0.754 RESID 5 (G): H 8.115 8.115 7.970 0.145 RESID 6 (D): N 118.996 118.996 118.973 0.023 RESID 6 (D): HA 4.649 4.649 4.685 -0.036 RESID 6 (D): C 175.903 175.903 175.120 0.783 RESID 6 (D): CA 54.045 54.045 53.600 0.445 RESID 6 (D): CB 39.344 39.344 42.614 -3.270 RESID 6 (D): H 8.166 8.166 8.388 -0.222 RESID 7 (F): N 119.750 119.750 120.750 -1.000 RESID 7 (F): HA 4.550 4.550 4.826 -0.276 RESID 7 (F): C 175.919 175.919 174.366 1.553 RESID 7 (F): CA 58.932 58.932 58.689 0.243 RESID 7 (F): CB 39.180 39.180 40.104 -0.924 RESID 7 (F): H 8.151 8.151 8.214 -0.063 RESID 8 (D): N 118.526 118.526 126.261 -7.735 RESID 8 (D): HA 4.498 4.498 3.944 0.554 RESID 8 (D): C 175.787 175.787 174.622 1.165 RESID 8 (D): CA 54.635 54.635 54.538 0.097 RESID 8 (D): CB 39.203 39.203 40.848 -1.645 RESID 8 (D): H 8.161 8.161 8.249 -0.088 RESID 9 (N): N 117.291 117.291 117.756 -0.465 RESID 9 (N): HA 4.571 4.571 4.329 0.242 RESID 9 (N): C 175.142 175.142 173.888 1.254 RESID 9 (N): CA 53.934 53.934 52.942 0.992 RESID 9 (N): CB 38.792 38.792 38.934 -0.142 RESID 9 (N): H 8.013 8.013 7.597 0.416 RESID 10 (Y): N 119.112 119.112 122.146 -3.034 RESID 10 (Y): HA 4.446 4.446 4.063 0.383 RESID 10 (Y): C 175.513 175.513 175.916 -0.403 RESID 10 (Y): CA 58.974 58.974 60.883 -1.909 RESID 10 (Y): CB 38.883 38.883 38.422 0.461 RESID 10 (Y): H 7.848 7.848 8.204 -0.356 RESID 11 (Y): N 119.438 119.438 116.053 3.385 RESID 11 (Y): HA 4.507 4.507 4.550 -0.043 RESID 11 (Y): C 175.939 175.939 175.913 0.026 RESID 11 (Y): CA 58.297 58.297 57.346 0.951 RESID 11 (Y): CB 38.967 38.967 38.175 0.792 RESID 11 (Y): H 7.849 7.849 7.226 0.623 RESID 12 (G): N 109.685 109.685 107.835 1.850 RESID 12 (G): C 174.099 174.099 174.334 -0.235 RESID 12 (G): CA 45.545 45.545 44.556 0.989 RESID 12 (G): H 7.792 7.792 8.472 -0.680 RESID 13 (A): N 123.072 123.072 123.852 -0.780 RESID 13 (A): HA 4.275 4.275 4.205 0.070 RESID 13 (A): C 177.669 177.669 176.347 1.322 RESID 13 (A): CA 52.970 52.970 52.875 0.095 RESID 13 (A): CB 19.290 19.290 17.076 2.214 RESID 13 (A): H 7.880 7.880 8.405 -0.525 RESID 14 (D): N 117.540 117.540 122.127 -4.587 RESID 14 (D): HA 4.649 4.649 4.773 -0.124 RESID 14 (D): C 175.649 175.649 174.667 0.982 RESID 14 (D): CA 53.964 53.964 53.590 0.374 RESID 14 (D): CB 39.683 39.683 41.583 -1.900 RESID 14 (D): H 8.281 8.281 8.812 -0.531 RESID 15 (N): N 118.400 118.400 116.996 1.404 RESID 15 (N): HA 4.686 4.686 4.730 -0.044 RESID 15 (N): C 175.351 175.351 175.256 0.095 RESID 15 (N): CA 53.608 53.608 53.222 0.386 RESID 15 (N): CB 38.942 38.942 39.400 -0.458 RESID 15 (N): H 8.137 8.137 8.019 0.118 RESID 16 (Q): N 120.072 120.072 118.879 1.193 RESID 16 (Q): HA 4.360 4.360 4.035 0.325 RESID 16 (Q): C 176.206 176.206 174.850 1.356 RESID 16 (Q): CA 56.402 56.402 56.105 0.298 RESID 16 (Q): CB 29.169 29.169 27.035 2.134 RESID 16 (Q): H 8.284 8.284 8.269 0.015 RESID 17 (S): N 116.112 116.112 112.429 3.683 RESID 17 (S): HA 4.440 4.440 4.104 0.336 RESID 17 (S): C 174.568 174.568 175.448 -0.880 RESID 17 (S): CA 58.911 58.911 59.215 -0.304 RESID 17 (S): CB 63.897 63.897 63.237 0.660 RESID 17 (S): H 8.211 8.211 7.993 0.218 RESID 18 (E): N 121.378 121.378 125.126 -3.748 RESID 18 (E): HA 4.379 4.379 4.132 0.247 RESID 18 (E): C 175.934 175.934 176.540 -0.606 RESID 18 (E): CA 56.406 56.406 56.965 -0.559 RESID 18 (E): CB 29.133 29.133 28.934 0.199 RESID 18 (E): H 8.262 8.262 8.733 -0.471 RESID 19 (C): N 119.418 119.418 123.858 -4.440 RESID 19 (C): HA 4.444 4.444 4.578 -0.134 RESID 19 (C): C 174.568 174.568 174.215 0.353 RESID 19 (C): CA 58.839 58.839 58.090 0.749 RESID 19 (C): CB 27.973 27.973 26.325 1.648 RESID 19 (C): H 8.182 8.182 8.379 -0.197 RESID 20 (E): N 122.737 122.737 118.483 4.254 RESID 20 (E): HA 4.307 4.307 4.344 -0.037 RESID 20 (E): C 176.083 176.083 177.362 -1.279 RESID 20 (E): CA 56.540 56.540 57.004 -0.464 RESID 20 (E): CB 28.866 28.866 30.774 -1.909 RESID 20 (E): H 8.303 8.303 8.150 0.153 RESID 21 (Y): N 119.549 119.549 119.383 0.166 RESID 21 (Y): HA 4.474 4.474 3.909 0.565 RESID 21 (Y): C 175.826 175.826 174.131 1.695 RESID 21 (Y): CA 58.671 58.671 59.539 -0.868 RESID 21 (Y): CB 38.589 38.589 37.632 0.957 RESID 21 (Y): H 7.888 7.888 8.168 -0.280 RESID 22 (T): N 112.218 112.218 110.560 1.658 RESID 22 (T): HA 4.163 4.163 3.258 0.905 RESID 22 (T): C 174.737 174.737 173.586 1.151 RESID 22 (T): CA 62.778 62.778 62.397 0.381 RESID 22 (T): CB 69.531 69.531 68.774 0.757 RESID 22 (T): H 7.683 7.683 7.277 0.406 RESID 23 (D): N 121.090 121.090 121.262 -0.172 RESID 23 (D): HA 4.711 4.711 4.755 -0.044 RESID 23 (D): C 176.279 176.279 175.495 0.784 RESID 23 (D): CA 54.110 54.110 53.737 0.373 RESID 23 (D): CB 39.338 39.338 41.656 -2.318 RESID 23 (D): H 8.059 8.059 7.769 0.290 RESID 24 (W): N 121.546 121.546 121.304 0.242 RESID 24 (W): HA 4.486 4.486 4.368 0.118 RESID 24 (W): C 177.051 177.051 176.678 0.373 RESID 24 (W): CA 58.828 58.828 57.951 0.877 RESID 24 (W): CB 29.068 29.068 27.787 1.282 RESID 24 (W): H 7.888 7.888 7.148 0.740 RESID 25 (K): N 120.106 120.106 120.544 -0.438 RESID 25 (K): HA 3.990 3.990 4.225 -0.235 RESID 25 (K): C 176.764 176.764 175.884 0.880 RESID 25 (K): CA 57.722 57.722 57.516 0.206 RESID 25 (K): CB 32.301 32.301 30.595 1.706 RESID 25 (K): H 7.620 7.620 8.144 -0.524 RESID 26 (S): N 114.114 114.114 118.028 -3.914 RESID 26 (S): HA 4.471 4.471 4.614 -0.142 RESID 26 (S): C 175.124 175.124 173.799 1.325 RESID 26 (S): CA 58.757 58.757 58.919 -0.162 RESID 26 (S): CB 63.812 63.812 64.456 -0.644 RESID 26 (S): H 7.796 7.796 8.585 -0.789 RESID 27 (S): N 116.655 116.655 115.270 1.385 RESID 27 (S): HA 4.386 4.386 4.602 -0.216 RESID 27 (S): C 175.505 175.505 174.514 0.991 RESID 27 (S): CA 59.611 59.611 58.951 0.660 RESID 27 (S): CB 64.117 64.117 64.498 -0.381 RESID 27 (S): H 8.046 8.046 7.830 0.216 RESID 28 (G): N 111.049 111.049 107.904 3.145 RESID 28 (G): C 174.495 174.495 174.091 0.404 RESID 28 (G): CA 46.121 46.121 45.044 1.077 RESID 28 (G): H 8.304 8.304 7.791 0.513 RESID 29 (A): N 121.693 121.693 121.710 -0.017 RESID 29 (A): HA 4.349 4.349 4.557 -0.208 RESID 29 (A): C 177.695 177.695 176.740 0.955 RESID 29 (A): CA 53.111 53.111 52.382 0.729 RESID 29 (A): CB 19.964 19.964 18.705 1.259 RESID 29 (A): H 7.941 7.941 8.254 -0.313 RESID 30 (L): N 117.996 117.996 114.463 3.533 RESID 30 (L): HA 4.182 4.182 4.668 -0.486 RESID 30 (L): C 177.484 177.484 177.993 -0.509 RESID 30 (L): CA 57.970 57.970 56.238 1.732 RESID 30 (L): CB 42.422 42.422 42.566 -0.144 RESID 30 (L): H 7.968 7.968 7.446 0.522 RESID 31 (I): N 117.106 117.106 121.761 -4.655 RESID 31 (I): HA 3.939 3.939 4.144 -0.205 RESID 31 (I): C 174.998 174.998 175.061 -0.063 RESID 31 (I): CA 65.922 65.922 64.464 1.458 RESID 31 (I): CB 35.108 35.108 35.339 -0.231 RESID 31 (I): H 8.027 8.027 8.413 -0.386 RESID 32 (P): HA 4.284 4.284 4.331 -0.047 RESID 32 (P): C 178.663 178.663 178.291 0.372 RESID 32 (P): CA 65.993 65.993 65.781 0.212 RESID 32 (P): CB 31.056 31.056 30.941 0.115 RESID 33 (A): N 119.031 119.031 118.265 0.766 RESID 33 (A): HA 4.166 4.166 4.231 -0.065 RESID 33 (A): C 178.942 178.942 179.947 -1.005 RESID 33 (A): CA 55.540 55.540 54.797 0.744 RESID 33 (A): CB 18.485 18.485 18.295 0.190 RESID 33 (A): H 7.580 7.580 8.578 -0.998 RESID 34 (I): N 117.923 117.923 116.423 1.500 RESID 34 (I): HA 3.699 3.699 3.984 -0.285 RESID 34 (I): C 177.833 177.833 176.234 1.599 RESID 34 (I): CA 65.112 65.112 62.771 2.341 RESID 34 (I): CB 37.351 37.351 38.224 -0.873 RESID 34 (I): H 8.234 8.234 7.522 0.712 RESID 35 (Y): N 118.746 118.746 119.649 -0.903 RESID 35 (Y): HA 4.115 4.115 4.333 -0.218 RESID 35 (Y): C 178.044 178.044 177.188 0.856 RESID 35 (Y): CA 61.758 61.758 61.348 0.410 RESID 35 (Y): CB 38.015 38.015 39.691 -1.676 RESID 35 (Y): H 8.355 8.355 7.629 0.726 RESID 36 (M): N 117.813 117.813 117.593 0.220 RESID 36 (M): HA 4.281 4.281 4.461 -0.180 RESID 36 (M): C 178.139 178.139 178.370 -0.231 RESID 36 (M): CA 58.482 58.482 58.715 -0.233 RESID 36 (M): CB 31.716 31.716 32.688 -0.972 RESID 36 (M): H 8.107 8.107 8.260 -0.153 RESID 37 (L): N 120.311 120.311 120.680 -0.369 RESID 37 (L): HA 4.075 4.075 4.118 -0.043 RESID 37 (L): C 178.399 178.399 177.802 0.597 RESID 37 (L): CA 58.470 58.470 58.011 0.459 RESID 37 (L): CB 41.953 41.953 41.653 0.300 RESID 37 (L): H 8.229 8.229 7.948 0.281 RESID 38 (V): N 118.080 118.080 116.598 1.482 RESID 38 (V): HA 3.525 3.525 3.977 -0.452 RESID 38 (V): C 178.139 178.139 176.948 1.191 RESID 38 (V): CA 67.152 67.152 63.999 3.152 RESID 38 (V): CB 31.450 31.450 32.511 -1.061 RESID 38 (V): H 8.363 8.363 7.390 0.973 RESID 39 (F): N 120.151 120.151 122.444 -2.293 RESID 39 (F): HA 4.223 4.223 4.437 -0.214 RESID 39 (F): C 178.544 178.544 176.943 1.601 RESID 39 (F): CA 61.326 61.326 61.494 -0.168 RESID 39 (F): CB 38.916 38.916 40.895 -1.979 RESID 39 (F): H 8.306 8.306 8.241 0.065 RESID 40 (L): N 121.004 121.004 119.183 1.821 RESID 40 (L): HA 4.023 4.023 4.194 -0.171 RESID 40 (L): C 179.704 179.704 177.649 2.055 RESID 40 (L): CA 57.938 57.938 57.624 0.314 RESID 40 (L): CB 42.292 42.292 40.885 1.407 RESID 40 (L): H 8.567 8.567 8.256 0.311 RESID 41 (L): N 119.593 119.593 117.880 1.713 RESID 41 (L): HA 4.061 4.061 4.131 -0.070 RESID 41 (L): C 178.966 178.966 178.279 0.687 RESID 41 (L): CA 57.696 57.696 56.305 1.391 RESID 41 (L): CB 41.792 41.792 41.948 -0.156 RESID 41 (L): H 8.503 8.503 7.515 0.988 RESID 42 (G): N 105.838 105.838 103.214 2.624 RESID 42 (G): C 175.587 175.587 174.055 1.532 RESID 42 (G): CA 46.570 46.570 45.300 1.270 RESID 42 (G): H 8.355 8.355 7.658 0.697 RESID 43 (T): N 112.333 112.333 113.243 -0.910 RESID 43 (T): HA 4.290 4.290 4.575 -0.285 RESID 43 (T): C 175.765 175.765 173.869 1.896 RESID 43 (T): CA 63.680 63.680 61.525 2.155 RESID 43 (T): CB 69.626 69.626 70.171 -0.545 RESID 43 (T): H 7.895 7.895 6.919 0.976 RESID 44 (T): N 112.041 112.041 117.442 -5.401 RESID 44 (T): HA 4.388 4.388 4.001 0.387 RESID 44 (T): C 175.555 175.555 174.432 1.123 RESID 44 (T): CA 62.732 62.732 65.080 -2.348 RESID 44 (T): CB 70.240 70.240 68.243 1.998 RESID 44 (T): H 7.684 7.684 8.449 -0.765 RESID 45 (G): N 109.756 109.756 110.317 -0.561 RESID 45 (G): C 174.948 174.948 172.279 2.669 RESID 45 (G): CA 46.352 46.352 44.969 1.383 RESID 45 (G): H 8.058 8.058 8.377 -0.319 RESID 46 (N): N 117.561 117.561 117.573 -0.012 RESID 46 (N): HA 4.845 4.845 4.823 0.022 RESID 46 (N): C 175.853 175.853 175.969 -0.116 RESID 46 (N): CA 54.092 54.092 52.703 1.389 RESID 46 (N): CB 39.513 39.513 39.636 -0.123 RESID 46 (N): H 8.202 8.202 7.708 0.494 RESID 47 (G): N 108.715 108.715 114.528 -5.813 RESID 47 (G): C 174.431 174.431 175.409 -0.978 RESID 47 (G): CA 47.161 47.161 46.908 0.253 RESID 47 (G): H 8.600 8.600 8.810 -0.210 RESID 48 (L): N 120.089 120.089 122.339 -2.250 RESID 48 (L): HA 4.319 4.319 4.179 0.140 RESID 48 (L): C 179.243 179.243 178.806 0.437 RESID 48 (L): CA 57.316 57.316 58.628 -1.312 RESID 48 (L): CB 41.838 41.838 41.993 -0.155 RESID 48 (L): H 8.003 8.003 8.228 -0.225 RESID 49 (V): N 120.573 120.573 117.733 2.840 RESID 49 (V): HA 3.821 3.821 3.628 0.193 RESID 49 (V): C 177.520 177.520 177.992 -0.472 RESID 49 (V): CA 66.062 66.062 66.946 -0.884 RESID 49 (V): CB 31.488 31.488 31.592 -0.104 RESID 49 (V): H 7.910 7.910 8.267 -0.357 RESID 50 (L): N 119.718 119.718 118.793 0.925 RESID 50 (L): HA 4.027 4.027 4.074 -0.047 RESID 50 (L): C 178.169 178.169 178.822 -0.653 RESID 50 (L): CA 58.052 58.052 58.083 -0.031 RESID 50 (L): CB 41.741 41.741 41.541 0.201 RESID 50 (L): H 7.860 7.860 7.456 0.404 RESID 51 (W): N 118.071 118.071 120.630 -2.559 RESID 51 (W): HA 4.542 4.542 4.231 0.311 RESID 51 (W): C 177.296 177.296 177.254 0.042 RESID 51 (W): CA 59.918 59.918 60.283 -0.366 RESID 51 (W): CB 29.975 29.975 29.028 0.947 RESID 51 (W): H 8.109 8.109 8.766 -0.657 RESID 52 (T): N 113.243 113.243 114.027 -0.784 RESID 52 (T): HA 3.773 3.773 3.884 -0.111 RESID 52 (T): C 176.402 176.402 176.818 -0.416 RESID 52 (T): CA 66.690 66.690 65.881 0.809 RESID 52 (T): CB 68.921 68.921 68.977 -0.056 RESID 52 (T): H 8.072 8.072 8.200 -0.128 RESID 53 (V): N 120.307 120.307 121.928 -1.621 RESID 53 (V): HA 3.663 3.663 3.727 -0.064 RESID 53 (V): C 177.362 177.362 176.252 1.110 RESID 53 (V): CA 66.292 66.292 65.212 1.080 RESID 53 (V): CB 31.717 31.717 31.206 0.511 RESID 53 (V): H 8.006 8.006 7.777 0.229 RESID 54 (F): N 119.041 119.041 117.521 1.520 RESID 54 (F): HA 4.228 4.228 4.695 -0.467 RESID 54 (F): C 177.476 177.476 175.473 2.003 RESID 54 (F): CA 60.892 60.892 57.663 3.229 RESID 54 (F): CB 38.596 38.596 40.053 -1.457 RESID 54 (F): H 8.143 8.143 7.311 0.832 RESID 55 (R): N 117.543 117.543 118.426 -0.883 RESID 55 (R): HA 3.863 3.863 4.144 -0.281 RESID 55 (R): C 177.832 177.832 177.954 -0.122 RESID 55 (R): CA 57.706 57.706 56.915 0.791 RESID 55 (R): CB 29.476 29.476 30.696 -1.220 RESID 55 (R): H 8.112 8.112 8.033 0.079 RESID 56 (K): N 118.390 118.390 118.547 -0.157 RESID 56 (K): HA 4.163 4.163 4.236 -0.073 RESID 56 (K): C 177.400 177.400 177.526 -0.126 RESID 56 (K): CA 57.710 57.710 57.807 -0.097 RESID 56 (K): CB 32.779 32.779 32.298 0.481 RESID 56 (K): H 7.789 7.789 7.530 0.259 RESID 57 (K): N 118.190 118.190 119.515 -1.325 RESID 57 (K): HA 4.259 4.259 4.456 -0.197 RESID 57 (K): C 176.791 176.791 176.245 0.546 RESID 57 (K): CA 56.425 56.425 55.016 1.409 RESID 57 (K): CB 32.823 32.823 30.465 2.358 RESID 57 (K): H 7.821 7.821 8.018 -0.197 RESID 58 (G): N 107.289 107.289 108.125 -0.836 RESID 58 (G): C 173.607 173.607 174.347 -0.740 RESID 58 (G): CA 45.474 45.474 44.441 1.033 RESID 58 (G): H 7.927 7.927 7.251 0.676 RESID 59 (H): N 116.847 116.847 119.681 -2.834 RESID 59 (H): HA 4.693 4.693 4.372 0.321 RESID 59 (H): C 174.153 174.153 175.621 -1.468 RESID 59 (H): CA 55.158 55.158 56.389 -1.231 RESID 59 (H): CB 28.915 28.915 30.040 -1.125 RESID 59 (H): H 8.120 8.120 7.589 0.531 RESID 60 (H): N 118.028 118.028 119.222 -1.194 RESID 60 (H): HA 4.692 4.692 4.361 0.331 RESID 60 (H): C 173.987 173.987 174.848 -0.861 RESID 60 (H): CA 55.508 55.508 56.362 -0.854 RESID 60 (H): CB 28.825 28.825 28.973 -0.148 RESID 60 (H): H 8.328 8.328 8.035 0.293 RESID 61 (H): N 118.101 118.101 123.724 -5.623 RESID 61 (H): HA 4.690 4.690 4.876 -0.186 RESID 61 (H): C 174.032 174.032 175.392 -1.360 RESID 61 (H): CA 55.718 55.718 55.928 -0.211 RESID 61 (H): CB 28.895 28.895 31.348 -2.453 RESID 61 (H): H 8.351 8.351 8.599 -0.248 RESID 62 (H): N 118.704 118.704 122.367 -3.663 RESID 62 (H): HA 4.701 4.701 4.779 -0.078 RESID 62 (H): C 173.803 173.803 173.517 0.286 RESID 62 (H): CA 55.604 55.604 56.220 -0.616 RESID 62 (H): CB 29.163 29.163 31.082 -1.919 RESID 62 (H): H 8.381 8.381 8.823 -0.442 RESID 63 (H): N 118.853 118.853 121.897 -3.044 RESID 63 (H): HA 4.681 4.681 4.269 0.412 RESID 63 (H): C 173.576 173.576 174.395 -0.819 RESID 63 (H): CA 55.698 55.698 54.985 0.713 RESID 63 (H): CB 29.133 29.133 31.261 -2.128 RESID 63 (H): H 8.299 8.299 8.761 -0.462 N HA C CA CB H RESID 3 (E): -4.369 -0.022 -0.147 0.172 0.280 -0.628 RESID 4 (G): 1.465 ----- 0.354 1.005 ----- 0.906 RESID 5 (G): -0.873 ----- 1.028 0.754 ----- 0.145 RESID 6 (D): 0.023 -0.036 0.783 0.445 -3.270 -0.222 RESID 7 (F): -1.000 -0.276 1.553 0.243 -0.924 -0.063 RESID 8 (D): -7.735 0.554 1.165 0.097 -1.645 -0.088 RESID 9 (N): -0.465 0.242 1.254 0.992 -0.142 0.416 RESID 10 (Y): -3.034 0.383 -0.403 -1.909 0.461 -0.356 RESID 11 (Y): 3.385 -0.043 0.026 0.951 0.792 0.623 RESID 12 (G): 1.850 ----- -0.235 0.989 ----- -0.680 RESID 13 (A): -0.780 0.070 1.322 0.095 2.214 -0.525 RESID 14 (D): -4.587 -0.124 0.982 0.374 -1.900 -0.531 RESID 15 (N): 1.404 -0.044 0.095 0.386 -0.458 0.118 RESID 16 (Q): 1.193 0.325 1.356 0.298 2.134 0.015 RESID 17 (S): 3.683 0.336 -0.880 -0.304 0.660 0.218 RESID 18 (E): -3.748 0.247 -0.606 -0.559 0.199 -0.471 RESID 19 (C): -4.440 -0.134 0.353 0.749 1.648 -0.197 RESID 20 (E): 4.254 -0.037 -1.279 -0.464 -1.909 0.153 RESID 21 (Y): 0.166 0.565 1.695 -0.868 0.957 -0.280 RESID 22 (T): 1.658 0.905 1.151 0.381 0.757 0.406 RESID 23 (D): -0.172 -0.044 0.784 0.373 -2.318 0.290 RESID 24 (W): 0.242 0.118 0.373 0.877 1.282 0.740 RESID 25 (K): -0.438 -0.235 0.880 0.206 1.706 -0.524 RESID 26 (S): -3.914 -0.142 1.325 -0.162 -0.644 -0.789 RESID 27 (S): 1.385 -0.216 0.991 0.660 -0.381 0.216 RESID 28 (G): 3.145 ----- 0.404 1.077 ----- 0.513 RESID 29 (A): -0.017 -0.208 0.955 0.729 1.259 -0.313 RESID 30 (L): 3.533 -0.486 -0.509 1.732 -0.144 0.522 RESID 31 (I): -4.655 -0.205 -0.063 1.458 -0.231 -0.386 RESID 32 (P): ----- -0.047 0.372 0.212 0.115 ----- RESID 33 (A): 0.766 -0.065 -1.005 0.744 0.190 -0.998 RESID 34 (I): 1.500 -0.285 1.599 2.341 -0.873 0.712 RESID 35 (Y): -0.903 -0.218 0.856 0.410 -1.676 0.726 RESID 36 (M): 0.220 -0.180 -0.231 -0.233 -0.972 -0.153 RESID 37 (L): -0.369 -0.043 0.597 0.459 0.300 0.281 RESID 38 (V): 1.482 -0.452 1.191 3.152 -1.061 0.973 RESID 39 (F): -2.293 -0.214 1.601 -0.168 -1.979 0.065 RESID 40 (L): 1.821 -0.171 2.055 0.314 1.407 0.311 RESID 41 (L): 1.713 -0.070 0.687 1.391 -0.156 0.988 RESID 42 (G): 2.624 ----- 1.532 1.270 ----- 0.697 RESID 43 (T): -0.910 -0.285 1.896 2.155 -0.545 0.976 RESID 44 (T): -5.401 0.387 1.123 -2.348 1.998 -0.765 RESID 45 (G): -0.561 ----- 2.669 1.383 ----- -0.319 RESID 46 (N): -0.012 0.022 -0.116 1.389 -0.123 0.494 RESID 47 (G): -5.813 ----- -0.978 0.253 ----- -0.210 RESID 48 (L): -2.250 0.140 0.437 -1.312 -0.155 -0.225 RESID 49 (V): 2.840 0.193 -0.472 -0.884 -0.104 -0.357 RESID 50 (L): 0.925 -0.047 -0.653 -0.031 0.201 0.404 RESID 51 (W): -2.559 0.311 0.042 -0.366 0.947 -0.657 RESID 52 (T): -0.784 -0.111 -0.416 0.809 -0.056 -0.128 RESID 53 (V): -1.621 -0.064 1.110 1.080 0.511 0.229 RESID 54 (F): 1.520 -0.467 2.003 3.229 -1.457 0.832 RESID 55 (R): -0.883 -0.281 -0.122 0.791 -1.220 0.079 RESID 56 (K): -0.157 -0.073 -0.126 -0.097 0.481 0.259 RESID 57 (K): -1.325 -0.197 0.546 1.409 2.358 -0.197 RESID 58 (G): -0.836 ----- -0.740 1.033 ----- 0.676 RESID 59 (H): -2.834 0.321 -1.468 -1.231 -1.125 0.531 RESID 60 (H): -1.194 0.331 -0.861 -0.854 -0.148 0.293 RESID 61 (H): -5.623 -0.186 -1.360 -0.211 -2.453 -0.248 RESID 62 (H): -3.663 -0.078 0.286 -0.616 -1.919 -0.442 RESID 63 (H): -3.044 0.412 -0.819 0.713 -2.128 -0.462 DATA CS_STAT_INFO N RMS: 2.702 ppm Count: 61 Average Difference: 0.641 +/- 2.647 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 64 Average Difference: 0.000 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 62 Average Difference: -0.419 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 62 Average Difference: -0.428 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 54 Average Difference: 0.183 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 61 Average Difference: -0.060 +/- 0.504 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.505 1.257 RESID 2 (E): HA 4.438 4.438 4.668 -0.230 RESID 2 (E): C 175.581 175.581 174.888 0.693 RESID 2 (E): CA 56.360 56.360 56.303 0.057 RESID 2 (E): CB 29.582 29.582 30.252 -0.670 RESID 2 (E): H 8.628 8.628 8.551 0.077 RESID 3 (E): N 121.071 121.071 123.060 -1.989 RESID 3 (E): HA 4.381 4.381 4.323 0.058 RESID 3 (E): C 176.457 176.457 176.308 0.149 RESID 3 (E): CA 56.348 56.348 56.572 -0.224 RESID 3 (E): CB 29.199 29.199 29.944 -0.745 RESID 3 (E): H 8.393 8.393 8.513 -0.120 RESID 4 (G): N 109.717 109.717 111.125 -1.408 RESID 4 (G): C 174.677 174.677 175.256 -0.579 RESID 4 (G): CA 45.641 45.641 45.049 0.592 RESID 4 (G): H 8.377 8.377 8.811 -0.434 RESID 5 (G): N 108.373 108.373 107.768 0.605 RESID 5 (G): C 174.047 174.047 175.337 -1.290 RESID 5 (G): CA 45.572 45.572 46.915 -1.343 RESID 5 (G): H 8.115 8.115 8.652 -0.537 RESID 6 (D): N 118.996 118.996 118.720 0.276 RESID 6 (D): HA 4.649 4.649 4.979 -0.330 RESID 6 (D): C 175.903 175.903 175.025 0.878 RESID 6 (D): CA 54.045 54.045 53.415 0.630 RESID 6 (D): CB 39.344 39.344 42.728 -3.385 RESID 6 (D): H 8.166 8.166 7.977 0.189 RESID 7 (F): N 119.750 119.750 117.904 1.846 RESID 7 (F): HA 4.550 4.550 4.651 -0.101 RESID 7 (F): C 175.919 175.919 174.433 1.486 RESID 7 (F): CA 58.932 58.932 57.329 1.603 RESID 7 (F): CB 39.180 39.180 42.237 -3.057 RESID 7 (F): H 8.151 8.151 8.015 0.136 RESID 8 (D): N 118.526 118.526 121.975 -3.449 RESID 8 (D): HA 4.498 4.498 4.750 -0.252 RESID 8 (D): C 175.787 175.787 175.096 0.691 RESID 8 (D): CA 54.635 54.635 54.316 0.319 RESID 8 (D): CB 39.203 39.203 41.098 -1.895 RESID 8 (D): H 8.161 8.161 8.229 -0.068 RESID 9 (N): N 117.291 117.291 117.774 -0.483 RESID 9 (N): HA 4.571 4.571 4.491 0.080 RESID 9 (N): C 175.142 175.142 174.511 0.631 RESID 9 (N): CA 53.934 53.934 53.816 0.117 RESID 9 (N): CB 38.792 38.792 38.138 0.654 RESID 9 (N): H 8.013 8.013 8.530 -0.517 RESID 10 (Y): N 119.112 119.112 118.901 0.211 RESID 10 (Y): HA 4.446 4.446 3.923 0.523 RESID 10 (Y): C 175.513 175.513 175.541 -0.028 RESID 10 (Y): CA 58.974 58.974 58.818 0.156 RESID 10 (Y): CB 38.883 38.883 36.809 2.074 RESID 10 (Y): H 7.848 7.848 7.921 -0.073 RESID 11 (Y): N 119.438 119.438 121.385 -1.947 RESID 11 (Y): HA 4.507 4.507 4.342 0.165 RESID 11 (Y): C 175.939 175.939 175.199 0.740 RESID 11 (Y): CA 58.297 58.297 57.764 0.534 RESID 11 (Y): CB 38.967 38.967 38.794 0.173 RESID 11 (Y): H 7.849 7.849 7.553 0.296 RESID 12 (G): N 109.685 109.685 106.519 3.166 RESID 12 (G): C 174.099 174.099 173.323 0.776 RESID 12 (G): CA 45.545 45.545 46.006 -0.461 RESID 12 (G): H 7.792 7.792 8.785 -0.993 RESID 13 (A): N 123.072 123.072 125.013 -1.941 RESID 13 (A): HA 4.275 4.275 4.305 -0.030 RESID 13 (A): C 177.669 177.669 176.394 1.275 RESID 13 (A): CA 52.970 52.970 52.459 0.511 RESID 13 (A): CB 19.290 19.290 16.951 2.340 RESID 13 (A): H 7.880 7.880 8.359 -0.479 RESID 14 (D): N 117.540 117.540 120.906 -3.366 RESID 14 (D): HA 4.649 4.649 4.730 -0.081 RESID 14 (D): C 175.649 175.649 174.556 1.093 RESID 14 (D): CA 53.964 53.964 53.437 0.527 RESID 14 (D): CB 39.683 39.683 41.979 -2.296 RESID 14 (D): H 8.281 8.281 8.271 0.010 RESID 15 (N): N 118.400 118.400 119.125 -0.725 RESID 15 (N): HA 4.686 4.686 4.661 0.025 RESID 15 (N): C 175.351 175.351 175.205 0.146 RESID 15 (N): CA 53.608 53.608 53.798 -0.190 RESID 15 (N): CB 38.942 38.942 39.155 -0.213 RESID 15 (N): H 8.137 8.137 8.247 -0.110 RESID 16 (Q): N 120.072 120.072 119.808 0.264 RESID 16 (Q): HA 4.360 4.360 4.007 0.353 RESID 16 (Q): C 176.206 176.206 174.513 1.693 RESID 16 (Q): CA 56.402 56.402 56.749 -0.347 RESID 16 (Q): CB 29.169 29.169 27.105 2.063 RESID 16 (Q): H 8.284 8.284 8.398 -0.114 RESID 17 (S): N 116.112 116.112 114.283 1.829 RESID 17 (S): HA 4.440 4.440 4.649 -0.209 RESID 17 (S): C 174.568 174.568 173.319 1.249 RESID 17 (S): CA 58.911 58.911 57.695 1.216 RESID 17 (S): CB 63.897 63.897 64.092 -0.195 RESID 17 (S): H 8.211 8.211 7.770 0.441 RESID 18 (E): N 121.378 121.378 125.389 -4.011 RESID 18 (E): HA 4.379 4.379 4.489 -0.110 RESID 18 (E): C 175.934 175.934 174.864 1.070 RESID 18 (E): CA 56.406 56.406 56.243 0.163 RESID 18 (E): CB 29.133 29.133 31.354 -2.221 RESID 18 (E): H 8.262 8.262 8.654 -0.392 RESID 19 (C): N 119.418 119.418 124.413 -4.995 RESID 19 (C): HA 4.444 4.444 4.599 -0.155 RESID 19 (C): C 174.568 174.568 174.273 0.295 RESID 19 (C): CA 58.839 58.839 59.824 -0.985 RESID 19 (C): CB 27.973 27.973 29.067 -1.094 RESID 19 (C): H 8.182 8.182 8.693 -0.511 RESID 20 (E): N 122.737 122.737 123.171 -0.434 RESID 20 (E): HA 4.307 4.307 3.957 0.350 RESID 20 (E): C 176.083 176.083 176.281 -0.198 RESID 20 (E): CA 56.540 56.540 57.562 -1.022 RESID 20 (E): CB 28.866 28.866 29.768 -0.902 RESID 20 (E): H 8.303 8.303 8.790 -0.487 RESID 21 (Y): N 119.549 119.549 114.487 5.062 RESID 21 (Y): HA 4.474 4.474 4.289 0.185 RESID 21 (Y): C 175.826 175.826 174.146 1.680 RESID 21 (Y): CA 58.671 58.671 59.275 -0.604 RESID 21 (Y): CB 38.589 38.589 37.550 1.039 RESID 21 (Y): H 7.888 7.888 8.289 -0.401 RESID 22 (T): N 112.218 112.218 112.128 0.090 RESID 22 (T): HA 4.163 4.163 3.126 1.037 RESID 22 (T): C 174.737 174.737 173.955 0.782 RESID 22 (T): CA 62.778 62.778 63.525 -0.747 RESID 22 (T): CB 69.531 69.531 68.522 1.010 RESID 22 (T): H 7.683 7.683 7.059 0.624 RESID 23 (D): N 121.090 121.090 119.976 1.114 RESID 23 (D): HA 4.711 4.711 4.591 0.120 RESID 23 (D): C 176.279 176.279 176.874 -0.595 RESID 23 (D): CA 54.110 54.110 52.307 1.802 RESID 23 (D): CB 39.338 39.338 40.390 -1.052 RESID 23 (D): H 8.059 8.059 7.288 0.771 RESID 24 (W): N 121.546 121.546 120.824 0.722 RESID 24 (W): HA 4.486 4.486 4.375 0.111 RESID 24 (W): C 177.051 177.051 177.203 -0.152 RESID 24 (W): CA 58.828 58.828 57.963 0.865 RESID 24 (W): CB 29.068 29.068 28.015 1.053 RESID 24 (W): H 7.888 7.888 6.880 1.008 RESID 25 (K): N 120.106 120.106 120.287 -0.181 RESID 25 (K): HA 3.990 3.990 4.442 -0.452 RESID 25 (K): C 176.764 176.764 175.904 0.860 RESID 25 (K): CA 57.722 57.722 56.736 0.986 RESID 25 (K): CB 32.301 32.301 30.653 1.648 RESID 25 (K): H 7.620 7.620 8.010 -0.390 RESID 26 (S): N 114.114 114.114 119.584 -5.470 RESID 26 (S): HA 4.471 4.471 4.544 -0.073 RESID 26 (S): C 175.124 175.124 175.028 0.096 RESID 26 (S): CA 58.757 58.757 59.938 -1.181 RESID 26 (S): CB 63.812 63.812 64.030 -0.218 RESID 26 (S): H 7.796 7.796 8.502 -0.706 RESID 27 (S): N 116.655 116.655 114.510 2.145 RESID 27 (S): HA 4.386 4.386 4.651 -0.265 RESID 27 (S): C 175.505 175.505 174.757 0.748 RESID 27 (S): CA 59.611 59.611 58.394 1.217 RESID 27 (S): CB 64.117 64.117 63.811 0.306 RESID 27 (S): H 8.046 8.046 8.171 -0.125 RESID 28 (G): N 111.049 111.049 109.772 1.277 RESID 28 (G): C 174.495 174.495 175.048 -0.553 RESID 28 (G): CA 46.121 46.121 45.806 0.315 RESID 28 (G): H 8.304 8.304 8.789 -0.485 RESID 29 (A): N 121.693 121.693 119.268 2.425 RESID 29 (A): HA 4.349 4.349 3.883 0.466 RESID 29 (A): C 177.695 177.695 177.228 0.467 RESID 29 (A): CA 53.111 53.111 53.616 -0.505 RESID 29 (A): CB 19.964 19.964 18.157 1.807 RESID 29 (A): H 7.941 7.941 8.105 -0.164 RESID 30 (L): N 117.996 117.996 118.926 -0.930 RESID 30 (L): HA 4.182 4.182 4.482 -0.300 RESID 30 (L): C 177.484 177.484 176.335 1.149 RESID 30 (L): CA 57.970 57.970 55.463 2.507 RESID 30 (L): CB 42.422 42.422 41.855 0.567 RESID 30 (L): H 7.968 7.968 7.814 0.154 RESID 31 (I): N 117.106 117.106 118.429 -1.323 RESID 31 (I): HA 3.939 3.939 4.207 -0.268 RESID 31 (I): C 174.998 174.998 174.789 0.209 RESID 31 (I): CA 65.922 65.922 62.780 3.142 RESID 31 (I): CB 35.108 35.108 36.769 -1.661 RESID 31 (I): H 8.027 8.027 7.553 0.474 RESID 32 (P): HA 4.284 4.284 4.431 -0.147 RESID 32 (P): C 178.663 178.663 178.058 0.605 RESID 32 (P): CA 65.993 65.993 66.267 -0.274 RESID 32 (P): CB 31.056 31.056 31.259 -0.203 RESID 33 (A): N 119.031 119.031 118.808 0.223 RESID 33 (A): HA 4.166 4.166 4.147 0.019 RESID 33 (A): C 178.942 178.942 179.922 -0.980 RESID 33 (A): CA 55.540 55.540 54.725 0.815 RESID 33 (A): CB 18.485 18.485 18.351 0.134 RESID 33 (A): H 7.580 7.580 8.608 -1.028 RESID 34 (I): N 117.923 117.923 118.191 -0.268 RESID 34 (I): HA 3.699 3.699 3.803 -0.104 RESID 34 (I): C 177.833 177.833 177.470 0.363 RESID 34 (I): CA 65.112 65.112 64.279 0.833 RESID 34 (I): CB 37.351 37.351 38.194 -0.843 RESID 34 (I): H 8.234 8.234 7.341 0.893 RESID 35 (Y): N 118.746 118.746 120.616 -1.870 RESID 35 (Y): HA 4.115 4.115 4.049 0.066 RESID 35 (Y): C 178.044 178.044 178.219 -0.175 RESID 35 (Y): CA 61.758 61.758 62.601 -0.843 RESID 35 (Y): CB 38.015 38.015 38.538 -0.522 RESID 35 (Y): H 8.355 8.355 7.627 0.728 RESID 36 (M): N 117.813 117.813 116.168 1.645 RESID 36 (M): HA 4.281 4.281 4.151 0.130 RESID 36 (M): C 178.139 178.139 178.137 0.002 RESID 36 (M): CA 58.482 58.482 58.992 -0.510 RESID 36 (M): CB 31.716 31.716 32.603 -0.888 RESID 36 (M): H 8.107 8.107 8.526 -0.419 RESID 37 (L): N 120.311 120.311 120.696 -0.385 RESID 37 (L): HA 4.075 4.075 4.092 -0.017 RESID 37 (L): C 178.399 178.399 178.281 0.118 RESID 37 (L): CA 58.470 58.470 57.880 0.591 RESID 37 (L): CB 41.953 41.953 41.916 0.037 RESID 37 (L): H 8.229 8.229 7.678 0.551 RESID 38 (V): N 118.080 118.080 116.163 1.917 RESID 38 (V): HA 3.525 3.525 3.890 -0.365 RESID 38 (V): C 178.139 178.139 176.671 1.468 RESID 38 (V): CA 67.152 67.152 64.343 2.809 RESID 38 (V): CB 31.450 31.450 32.390 -0.940 RESID 38 (V): H 8.363 8.363 7.614 0.749 RESID 39 (F): N 120.151 120.151 121.158 -1.007 RESID 39 (F): HA 4.223 4.223 4.390 -0.167 RESID 39 (F): C 178.544 178.544 177.014 1.530 RESID 39 (F): CA 61.326 61.326 61.973 -0.647 RESID 39 (F): CB 38.916 38.916 40.399 -1.483 RESID 39 (F): H 8.306 8.306 7.978 0.328 RESID 40 (L): N 121.004 121.004 117.168 3.836 RESID 40 (L): HA 4.023 4.023 4.361 -0.338 RESID 40 (L): C 179.704 179.704 177.871 1.833 RESID 40 (L): CA 57.938 57.938 57.246 0.692 RESID 40 (L): CB 42.292 42.292 40.831 1.462 RESID 40 (L): H 8.567 8.567 8.196 0.371 RESID 41 (L): N 119.593 119.593 119.088 0.505 RESID 41 (L): HA 4.061 4.061 4.267 -0.206 RESID 41 (L): C 178.966 178.966 178.293 0.673 RESID 41 (L): CA 57.696 57.696 56.008 1.688 RESID 41 (L): CB 41.792 41.792 42.151 -0.359 RESID 41 (L): H 8.503 8.503 7.864 0.639 RESID 42 (G): N 105.838 105.838 104.701 1.137 RESID 42 (G): C 175.587 175.587 173.939 1.648 RESID 42 (G): CA 46.570 46.570 45.658 0.912 RESID 42 (G): H 8.355 8.355 8.038 0.317 RESID 43 (T): N 112.333 112.333 111.721 0.612 RESID 43 (T): HA 4.290 4.290 4.963 -0.673 RESID 43 (T): C 175.765 175.765 173.871 1.894 RESID 43 (T): CA 63.680 63.680 60.229 3.451 RESID 43 (T): CB 69.626 69.626 69.825 -0.199 RESID 43 (T): H 7.895 7.895 7.386 0.509 RESID 44 (T): N 112.041 112.041 116.117 -4.076 RESID 44 (T): HA 4.388 4.388 3.988 0.400 RESID 44 (T): C 175.555 175.555 175.155 0.400 RESID 44 (T): CA 62.732 62.732 65.597 -2.865 RESID 44 (T): CB 70.240 70.240 67.858 2.382 RESID 44 (T): H 7.684 7.684 8.496 -0.812 RESID 45 (G): N 109.756 109.756 109.575 0.181 RESID 45 (G): C 174.948 174.948 172.712 2.236 RESID 45 (G): CA 46.352 46.352 44.798 1.554 RESID 45 (G): H 8.058 8.058 8.438 -0.380 RESID 46 (N): N 117.561 117.561 118.229 -0.668 RESID 46 (N): HA 4.845 4.845 4.855 -0.010 RESID 46 (N): C 175.853 175.853 174.858 0.995 RESID 46 (N): CA 54.092 54.092 52.137 1.955 RESID 46 (N): CB 39.513 39.513 39.361 0.152 RESID 46 (N): H 8.202 8.202 7.233 0.969 RESID 47 (G): N 108.715 108.715 110.253 -1.538 RESID 47 (G): C 174.431 174.431 173.641 0.790 RESID 47 (G): CA 47.161 47.161 45.892 1.270 RESID 47 (G): H 8.600 8.600 8.765 -0.165 RESID 48 (L): N 120.089 120.089 120.383 -0.294 RESID 48 (L): HA 4.319 4.319 4.820 -0.501 RESID 48 (L): C 179.243 179.243 177.899 1.344 RESID 48 (L): CA 57.316 57.316 55.645 1.671 RESID 48 (L): CB 41.838 41.838 42.690 -0.852 RESID 48 (L): H 8.003 8.003 7.704 0.299 RESID 49 (V): N 120.573 120.573 121.240 -0.667 RESID 49 (V): HA 3.821 3.821 3.953 -0.132 RESID 49 (V): C 177.520 177.520 176.530 0.990 RESID 49 (V): CA 66.062 66.062 65.358 0.704 RESID 49 (V): CB 31.488 31.488 31.671 -0.183 RESID 49 (V): H 7.910 7.910 8.082 -0.172 RESID 50 (L): N 119.718 119.718 115.311 4.407 RESID 50 (L): HA 4.027 4.027 4.567 -0.540 RESID 50 (L): C 178.169 178.169 177.046 1.123 RESID 50 (L): CA 58.052 58.052 55.030 3.022 RESID 50 (L): CB 41.741 41.741 40.146 1.595 RESID 50 (L): H 7.860 7.860 7.981 -0.121 RESID 51 (W): N 118.071 118.071 121.965 -3.894 RESID 51 (W): HA 4.542 4.542 4.860 -0.318 RESID 51 (W): C 177.296 177.296 176.229 1.067 RESID 51 (W): CA 59.918 59.918 59.513 0.405 RESID 51 (W): CB 29.975 29.975 30.319 -0.344 RESID 51 (W): H 8.109 8.109 7.820 0.289 RESID 52 (T): N 113.243 113.243 114.342 -1.099 RESID 52 (T): HA 3.773 3.773 3.966 -0.193 RESID 52 (T): C 176.402 176.402 176.204 0.198 RESID 52 (T): CA 66.690 66.690 64.886 1.804 RESID 52 (T): CB 68.921 68.921 69.634 -0.713 RESID 52 (T): H 8.072 8.072 7.655 0.417 RESID 53 (V): N 120.307 120.307 120.727 -0.420 RESID 53 (V): HA 3.663 3.663 3.848 -0.185 RESID 53 (V): C 177.362 177.362 176.739 0.623 RESID 53 (V): CA 66.292 66.292 65.382 0.910 RESID 53 (V): CB 31.717 31.717 31.693 0.024 RESID 53 (V): H 8.006 8.006 7.745 0.261 RESID 54 (F): N 119.041 119.041 118.424 0.617 RESID 54 (F): HA 4.228 4.228 4.525 -0.297 RESID 54 (F): C 177.476 177.476 175.245 2.231 RESID 54 (F): CA 60.892 60.892 58.070 2.822 RESID 54 (F): CB 38.596 38.596 39.587 -0.991 RESID 54 (F): H 8.143 8.143 7.540 0.603 RESID 55 (R): N 117.543 117.543 118.906 -1.363 RESID 55 (R): HA 3.863 3.863 3.536 0.327 RESID 55 (R): C 177.832 177.832 178.234 -0.402 RESID 55 (R): CA 57.706 57.706 57.527 0.179 RESID 55 (R): CB 29.476 29.476 29.512 -0.036 RESID 55 (R): H 8.112 8.112 7.698 0.414 RESID 56 (K): N 118.390 118.390 119.257 -0.867 RESID 56 (K): HA 4.163 4.163 4.120 0.043 RESID 56 (K): C 177.400 177.400 178.515 -1.115 RESID 56 (K): CA 57.710 57.710 58.433 -0.723 RESID 56 (K): CB 32.779 32.779 32.159 0.620 RESID 56 (K): H 7.789 7.789 7.581 0.208 RESID 57 (K): N 118.190 118.190 122.269 -4.079 RESID 57 (K): HA 4.259 4.259 4.411 -0.152 RESID 57 (K): C 176.791 176.791 176.144 0.647 RESID 57 (K): CA 56.425 56.425 55.233 1.192 RESID 57 (K): CB 32.823 32.823 31.207 1.616 RESID 57 (K): H 7.821 7.821 7.757 0.064 RESID 58 (G): N 107.289 107.289 107.238 0.051 RESID 58 (G): C 173.607 173.607 174.519 -0.912 RESID 58 (G): CA 45.474 45.474 45.368 0.105 RESID 58 (G): H 7.927 7.927 7.488 0.439 RESID 59 (H): N 116.847 116.847 119.452 -2.605 RESID 59 (H): HA 4.693 4.693 4.627 0.066 RESID 59 (H): C 174.153 174.153 174.978 -0.825 RESID 59 (H): CA 55.158 55.158 57.374 -2.216 RESID 59 (H): CB 28.915 28.915 30.682 -1.767 RESID 59 (H): H 8.120 8.120 7.685 0.435 RESID 60 (H): N 118.028 118.028 120.903 -2.875 RESID 60 (H): HA 4.692 4.692 4.285 0.407 RESID 60 (H): C 173.987 173.987 174.503 -0.516 RESID 60 (H): CA 55.508 55.508 57.401 -1.893 RESID 60 (H): CB 28.825 28.825 28.078 0.747 RESID 60 (H): H 8.328 8.328 8.159 0.169 RESID 61 (H): N 118.101 118.101 123.811 -5.710 RESID 61 (H): HA 4.690 4.690 4.691 -0.001 RESID 61 (H): C 174.032 174.032 174.591 -0.559 RESID 61 (H): CA 55.718 55.718 55.301 0.417 RESID 61 (H): CB 28.895 28.895 31.871 -2.976 RESID 61 (H): H 8.351 8.351 7.985 0.366 RESID 62 (H): N 118.704 118.704 122.599 -3.895 RESID 62 (H): HA 4.701 4.701 4.299 0.402 RESID 62 (H): C 173.803 173.803 175.281 -1.478 RESID 62 (H): CA 55.604 55.604 56.324 -0.720 RESID 62 (H): CB 29.163 29.163 30.584 -1.421 RESID 62 (H): H 8.381 8.381 8.718 -0.337 RESID 63 (H): N 118.853 118.853 120.461 -1.608 RESID 63 (H): HA 4.681 4.681 4.560 0.121 RESID 63 (H): C 173.576 173.576 175.376 -1.800 RESID 63 (H): CA 55.698 55.698 55.784 -0.086 RESID 63 (H): CB 29.133 29.133 29.813 -0.680 RESID 63 (H): H 8.299 8.299 8.371 -0.072 N HA C CA CB H RESID 3 (E): -1.989 0.058 0.149 -0.224 -0.745 -0.120 RESID 4 (G): -1.408 ----- -0.579 0.592 ----- -0.434 RESID 5 (G): 0.605 ----- -1.290 -1.343 ----- -0.537 RESID 6 (D): 0.276 -0.330 0.878 0.630 -3.385 0.189 RESID 7 (F): 1.846 -0.101 1.486 1.603 -3.057 0.136 RESID 8 (D): -3.449 -0.252 0.691 0.319 -1.895 -0.068 RESID 9 (N): -0.483 0.080 0.631 0.117 0.654 -0.517 RESID 10 (Y): 0.211 0.523 -0.028 0.156 2.074 -0.073 RESID 11 (Y): -1.947 0.165 0.740 0.534 0.173 0.296 RESID 12 (G): 3.166 ----- 0.776 -0.461 ----- -0.993 RESID 13 (A): -1.941 -0.030 1.275 0.511 2.340 -0.479 RESID 14 (D): -3.366 -0.081 1.093 0.527 -2.296 0.010 RESID 15 (N): -0.725 0.025 0.146 -0.190 -0.213 -0.110 RESID 16 (Q): 0.264 0.353 1.693 -0.347 2.063 -0.114 RESID 17 (S): 1.829 -0.209 1.249 1.216 -0.195 0.441 RESID 18 (E): -4.011 -0.110 1.070 0.163 -2.221 -0.392 RESID 19 (C): -4.995 -0.155 0.295 -0.985 -1.094 -0.511 RESID 20 (E): -0.434 0.350 -0.198 -1.022 -0.902 -0.487 RESID 21 (Y): 5.062 0.185 1.680 -0.604 1.039 -0.401 RESID 22 (T): 0.090 1.037 0.782 -0.747 1.010 0.624 RESID 23 (D): 1.114 0.120 -0.595 1.802 -1.052 0.771 RESID 24 (W): 0.722 0.111 -0.152 0.865 1.053 1.008 RESID 25 (K): -0.181 -0.452 0.860 0.986 1.648 -0.390 RESID 26 (S): -5.470 -0.073 0.096 -1.181 -0.218 -0.706 RESID 27 (S): 2.145 -0.265 0.748 1.217 0.306 -0.125 RESID 28 (G): 1.277 ----- -0.553 0.315 ----- -0.485 RESID 29 (A): 2.425 0.466 0.467 -0.505 1.807 -0.164 RESID 30 (L): -0.930 -0.300 1.149 2.507 0.567 0.154 RESID 31 (I): -1.323 -0.268 0.209 3.142 -1.661 0.474 RESID 32 (P): ----- -0.147 0.605 -0.274 -0.203 ----- RESID 33 (A): 0.223 0.019 -0.980 0.815 0.134 -1.028 RESID 34 (I): -0.268 -0.104 0.363 0.833 -0.843 0.893 RESID 35 (Y): -1.870 0.066 -0.175 -0.843 -0.522 0.728 RESID 36 (M): 1.645 0.130 0.002 -0.510 -0.888 -0.419 RESID 37 (L): -0.385 -0.017 0.118 0.591 0.037 0.551 RESID 38 (V): 1.917 -0.365 1.468 2.809 -0.940 0.749 RESID 39 (F): -1.007 -0.167 1.530 -0.647 -1.483 0.328 RESID 40 (L): 3.836 -0.338 1.833 0.692 1.462 0.371 RESID 41 (L): 0.505 -0.206 0.673 1.688 -0.359 0.639 RESID 42 (G): 1.137 ----- 1.648 0.912 ----- 0.317 RESID 43 (T): 0.612 -0.673 1.894 3.451 -0.199 0.509 RESID 44 (T): -4.076 0.400 0.400 -2.865 2.382 -0.812 RESID 45 (G): 0.181 ----- 2.236 1.554 ----- -0.380 RESID 46 (N): -0.668 -0.010 0.995 1.955 0.152 0.969 RESID 47 (G): -1.538 ----- 0.790 1.270 ----- -0.165 RESID 48 (L): -0.294 -0.501 1.344 1.671 -0.852 0.299 RESID 49 (V): -0.667 -0.132 0.990 0.704 -0.183 -0.172 RESID 50 (L): 4.407 -0.540 1.123 3.022 1.595 -0.121 RESID 51 (W): -3.894 -0.318 1.067 0.405 -0.344 0.289 RESID 52 (T): -1.099 -0.193 0.198 1.804 -0.713 0.417 RESID 53 (V): -0.420 -0.185 0.623 0.910 0.024 0.261 RESID 54 (F): 0.617 -0.297 2.231 2.822 -0.991 0.603 RESID 55 (R): -1.363 0.327 -0.402 0.179 -0.036 0.414 RESID 56 (K): -0.867 0.043 -1.115 -0.723 0.620 0.208 RESID 57 (K): -4.079 -0.152 0.647 1.192 1.616 0.064 RESID 58 (G): 0.051 ----- -0.912 0.105 ----- 0.439 RESID 59 (H): -2.605 0.066 -0.825 -2.216 -1.767 0.435 RESID 60 (H): -2.875 0.407 -0.516 -1.893 0.747 0.169 RESID 61 (H): -5.710 -0.001 -0.559 0.417 -2.976 0.366 RESID 62 (H): -3.895 0.402 -1.478 -0.720 -1.421 -0.337 RESID 63 (H): -1.608 0.121 -1.800 -0.086 -0.680 -0.072 DATA CS_STAT_INFO N RMS: 2.356 ppm Count: 61 Average Difference: 0.564 +/- 2.306 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 64 Average Difference: 0.012 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 62 Average Difference: -0.475 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 1.358 ppm Count: 62 Average Difference: -0.462 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.371 ppm Count: 54 Average Difference: 0.213 +/- 1.367 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 61 Average Difference: -0.059 +/- 0.484 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 119.443 3.319 RESID 2 (E): HA 4.438 4.438 4.500 -0.062 RESID 2 (E): C 175.581 175.581 176.190 -0.609 RESID 2 (E): CA 56.360 56.360 56.556 -0.196 RESID 2 (E): CB 29.582 29.582 30.015 -0.433 RESID 2 (E): H 8.628 8.628 8.434 0.194 RESID 3 (E): N 121.071 121.071 124.165 -3.094 RESID 3 (E): HA 4.381 4.381 4.392 -0.011 RESID 3 (E): C 176.457 176.457 176.417 0.040 RESID 3 (E): CA 56.348 56.348 55.994 0.354 RESID 3 (E): CB 29.199 29.199 28.224 0.975 RESID 3 (E): H 8.393 8.393 8.865 -0.472 RESID 4 (G): N 109.717 109.717 107.671 2.046 RESID 4 (G): C 174.677 174.677 175.492 -0.815 RESID 4 (G): CA 45.641 45.641 44.778 0.863 RESID 4 (G): H 8.377 8.377 7.680 0.697 RESID 5 (G): N 108.373 108.373 109.362 -0.989 RESID 5 (G): C 174.047 174.047 174.687 -0.640 RESID 5 (G): CA 45.572 45.572 45.256 0.316 RESID 5 (G): H 8.115 8.115 8.096 0.019 RESID 6 (D): N 118.996 118.996 119.825 -0.829 RESID 6 (D): HA 4.649 4.649 4.429 0.220 RESID 6 (D): C 175.903 175.903 176.191 -0.288 RESID 6 (D): CA 54.045 54.045 53.869 0.176 RESID 6 (D): CB 39.344 39.344 39.913 -0.570 RESID 6 (D): H 8.166 8.166 8.289 -0.123 RESID 7 (F): N 119.750 119.750 118.729 1.021 RESID 7 (F): HA 4.550 4.550 4.085 0.465 RESID 7 (F): C 175.919 175.919 173.921 1.998 RESID 7 (F): CA 58.932 58.932 59.834 -0.902 RESID 7 (F): CB 39.180 39.180 39.139 0.041 RESID 7 (F): H 8.151 8.151 7.987 0.164 RESID 8 (D): N 118.526 118.526 120.843 -2.317 RESID 8 (D): HA 4.498 4.498 4.809 -0.311 RESID 8 (D): C 175.787 175.787 175.944 -0.157 RESID 8 (D): CA 54.635 54.635 53.952 0.683 RESID 8 (D): CB 39.203 39.203 40.525 -1.322 RESID 8 (D): H 8.161 8.161 8.617 -0.456 RESID 9 (N): N 117.291 117.291 116.981 0.310 RESID 9 (N): HA 4.571 4.571 4.385 0.186 RESID 9 (N): C 175.142 175.142 173.796 1.346 RESID 9 (N): CA 53.934 53.934 54.859 -0.925 RESID 9 (N): CB 38.792 38.792 37.539 1.253 RESID 9 (N): H 8.013 8.013 8.213 -0.200 RESID 10 (Y): N 119.112 119.112 114.113 4.999 RESID 10 (Y): HA 4.446 4.446 4.518 -0.072 RESID 10 (Y): C 175.513 175.513 174.476 1.037 RESID 10 (Y): CA 58.974 58.974 57.420 1.554 RESID 10 (Y): CB 38.883 38.883 39.073 -0.190 RESID 10 (Y): H 7.848 7.848 8.255 -0.407 RESID 11 (Y): N 119.438 119.438 119.377 0.061 RESID 11 (Y): HA 4.507 4.507 4.103 0.404 RESID 11 (Y): C 175.939 175.939 174.903 1.036 RESID 11 (Y): CA 58.297 58.297 58.230 0.067 RESID 11 (Y): CB 38.967 38.967 38.031 0.936 RESID 11 (Y): H 7.849 7.849 7.941 -0.092 RESID 12 (G): N 109.685 109.685 109.703 -0.018 RESID 12 (G): C 174.099 174.099 172.547 1.552 RESID 12 (G): CA 45.545 45.545 44.103 1.442 RESID 12 (G): H 7.792 7.792 8.035 -0.243 RESID 13 (A): N 123.072 123.072 122.820 0.252 RESID 13 (A): HA 4.275 4.275 4.406 -0.131 RESID 13 (A): C 177.669 177.669 175.549 2.120 RESID 13 (A): CA 52.970 52.970 51.904 1.066 RESID 13 (A): CB 19.290 19.290 19.698 -0.408 RESID 13 (A): H 7.880 7.880 8.065 -0.185 RESID 14 (D): N 117.540 117.540 121.076 -3.536 RESID 14 (D): HA 4.649 4.649 4.498 0.151 RESID 14 (D): C 175.649 175.649 175.564 0.085 RESID 14 (D): CA 53.964 53.964 55.682 -1.718 RESID 14 (D): CB 39.683 39.683 39.122 0.561 RESID 14 (D): H 8.281 8.281 8.731 -0.450 RESID 15 (N): N 118.400 118.400 117.933 0.467 RESID 15 (N): HA 4.686 4.686 4.770 -0.084 RESID 15 (N): C 175.351 175.351 174.626 0.725 RESID 15 (N): CA 53.608 53.608 53.354 0.254 RESID 15 (N): CB 38.942 38.942 39.909 -0.967 RESID 15 (N): H 8.137 8.137 8.565 -0.428 RESID 16 (Q): N 120.072 120.072 118.840 1.232 RESID 16 (Q): HA 4.360 4.360 4.578 -0.218 RESID 16 (Q): C 176.206 176.206 175.330 0.876 RESID 16 (Q): CA 56.402 56.402 54.883 1.518 RESID 16 (Q): CB 29.169 29.169 27.260 1.909 RESID 16 (Q): H 8.284 8.284 8.321 -0.037 RESID 17 (S): N 116.112 116.112 118.058 -1.946 RESID 17 (S): HA 4.440 4.440 4.262 0.178 RESID 17 (S): C 174.568 174.568 174.026 0.542 RESID 17 (S): CA 58.911 58.911 59.116 -0.205 RESID 17 (S): CB 63.897 63.897 63.873 0.024 RESID 17 (S): H 8.211 8.211 8.312 -0.101 RESID 18 (E): N 121.378 121.378 127.388 -6.010 RESID 18 (E): HA 4.379 4.379 4.440 -0.061 RESID 18 (E): C 175.934 175.934 176.542 -0.608 RESID 18 (E): CA 56.406 56.406 55.690 0.716 RESID 18 (E): CB 29.133 29.133 29.530 -0.398 RESID 18 (E): H 8.262 8.262 8.783 -0.521 RESID 19 (C): N 119.418 119.418 126.610 -7.192 RESID 19 (C): HA 4.444 4.444 4.693 -0.249 RESID 19 (C): C 174.568 174.568 174.498 0.070 RESID 19 (C): CA 58.839 58.839 57.728 1.111 RESID 19 (C): CB 27.973 27.973 26.588 1.385 RESID 19 (C): H 8.182 8.182 8.734 -0.552 RESID 20 (E): N 122.737 122.737 119.406 3.331 RESID 20 (E): HA 4.307 4.307 4.161 0.146 RESID 20 (E): C 176.083 176.083 175.432 0.651 RESID 20 (E): CA 56.540 56.540 55.866 0.674 RESID 20 (E): CB 28.866 28.866 29.491 -0.625 RESID 20 (E): H 8.303 8.303 7.329 0.974 RESID 21 (Y): N 119.549 119.549 120.978 -1.429 RESID 21 (Y): HA 4.474 4.474 3.828 0.646 RESID 21 (Y): C 175.826 175.826 173.857 1.969 RESID 21 (Y): CA 58.671 58.671 60.914 -2.243 RESID 21 (Y): CB 38.589 38.589 37.246 1.343 RESID 21 (Y): H 7.888 7.888 8.575 -0.687 RESID 22 (T): N 112.218 112.218 109.331 2.887 RESID 22 (T): HA 4.163 4.163 3.556 0.607 RESID 22 (T): C 174.737 174.737 173.290 1.447 RESID 22 (T): CA 62.778 62.778 61.727 1.052 RESID 22 (T): CB 69.531 69.531 69.881 -0.350 RESID 22 (T): H 7.683 7.683 7.082 0.601 RESID 23 (D): N 121.090 121.090 119.929 1.161 RESID 23 (D): HA 4.711 4.711 4.960 -0.249 RESID 23 (D): C 176.279 176.279 177.103 -0.824 RESID 23 (D): CA 54.110 54.110 53.411 0.699 RESID 23 (D): CB 39.338 39.338 40.402 -1.064 RESID 23 (D): H 8.059 8.059 7.880 0.179 RESID 24 (W): N 121.546 121.546 122.309 -0.763 RESID 24 (W): HA 4.486 4.486 4.255 0.231 RESID 24 (W): C 177.051 177.051 177.220 -0.169 RESID 24 (W): CA 58.828 58.828 59.665 -0.837 RESID 24 (W): CB 29.068 29.068 28.065 1.003 RESID 24 (W): H 7.888 7.888 7.106 0.782 RESID 25 (K): N 120.106 120.106 119.440 0.666 RESID 25 (K): HA 3.990 3.990 4.150 -0.160 RESID 25 (K): C 176.764 176.764 177.303 -0.539 RESID 25 (K): CA 57.722 57.722 58.037 -0.315 RESID 25 (K): CB 32.301 32.301 31.797 0.504 RESID 25 (K): H 7.620 7.620 8.498 -0.878 RESID 26 (S): N 114.114 114.114 114.862 -0.748 RESID 26 (S): HA 4.471 4.471 4.408 0.063 RESID 26 (S): C 175.124 175.124 175.229 -0.105 RESID 26 (S): CA 58.757 58.757 60.153 -1.396 RESID 26 (S): CB 63.812 63.812 63.795 0.017 RESID 26 (S): H 7.796 7.796 8.064 -0.268 RESID 27 (S): N 116.655 116.655 113.031 3.624 RESID 27 (S): HA 4.386 4.386 4.602 -0.216 RESID 27 (S): C 175.505 175.505 174.207 1.298 RESID 27 (S): CA 59.611 59.611 58.493 1.118 RESID 27 (S): CB 64.117 64.117 64.859 -0.742 RESID 27 (S): H 8.046 8.046 8.144 -0.098 RESID 28 (G): N 111.049 111.049 107.949 3.100 RESID 28 (G): C 174.495 174.495 174.698 -0.203 RESID 28 (G): CA 46.121 46.121 45.635 0.486 RESID 28 (G): H 8.304 8.304 8.584 -0.280 RESID 29 (A): N 121.693 121.693 124.227 -2.534 RESID 29 (A): HA 4.349 4.349 4.311 0.038 RESID 29 (A): C 177.695 177.695 177.592 0.103 RESID 29 (A): CA 53.111 53.111 53.111 0.000 RESID 29 (A): CB 19.964 19.964 19.149 0.815 RESID 29 (A): H 7.941 7.941 8.023 -0.082 RESID 30 (L): N 117.996 117.996 119.224 -1.228 RESID 30 (L): HA 4.182 4.182 4.471 -0.289 RESID 30 (L): C 177.484 177.484 175.818 1.666 RESID 30 (L): CA 57.970 57.970 54.730 3.240 RESID 30 (L): CB 42.422 42.422 40.866 1.556 RESID 30 (L): H 7.968 7.968 7.595 0.373 RESID 31 (I): N 117.106 117.106 120.141 -3.035 RESID 31 (I): HA 3.939 3.939 4.308 -0.369 RESID 31 (I): C 174.998 174.998 174.600 0.398 RESID 31 (I): CA 65.922 65.922 63.046 2.876 RESID 31 (I): CB 35.108 35.108 36.721 -1.613 RESID 31 (I): H 8.027 8.027 7.655 0.372 RESID 32 (P): HA 4.284 4.284 4.394 -0.110 RESID 32 (P): C 178.663 178.663 177.440 1.223 RESID 32 (P): CA 65.993 65.993 65.139 0.854 RESID 32 (P): CB 31.056 31.056 31.050 0.006 RESID 33 (A): N 119.031 119.031 120.414 -1.383 RESID 33 (A): HA 4.166 4.166 4.368 -0.202 RESID 33 (A): C 178.942 178.942 178.222 0.720 RESID 33 (A): CA 55.540 55.540 53.565 1.975 RESID 33 (A): CB 18.485 18.485 18.729 -0.244 RESID 33 (A): H 7.580 7.580 8.364 -0.784 RESID 34 (I): N 117.923 117.923 117.757 0.166 RESID 34 (I): HA 3.699 3.699 4.053 -0.354 RESID 34 (I): C 177.833 177.833 176.438 1.395 RESID 34 (I): CA 65.112 65.112 62.836 2.276 RESID 34 (I): CB 37.351 37.351 38.623 -1.272 RESID 34 (I): H 8.234 8.234 7.758 0.476 RESID 35 (Y): N 118.746 118.746 119.982 -1.236 RESID 35 (Y): HA 4.115 4.115 4.413 -0.298 RESID 35 (Y): C 178.044 178.044 177.316 0.728 RESID 35 (Y): CA 61.758 61.758 62.078 -0.320 RESID 35 (Y): CB 38.015 38.015 39.392 -1.377 RESID 35 (Y): H 8.355 8.355 7.682 0.673 RESID 36 (M): N 117.813 117.813 117.145 0.668 RESID 36 (M): HA 4.281 4.281 4.418 -0.137 RESID 36 (M): C 178.139 178.139 176.585 1.554 RESID 36 (M): CA 58.482 58.482 57.644 0.838 RESID 36 (M): CB 31.716 31.716 32.359 -0.643 RESID 36 (M): H 8.107 8.107 7.606 0.501 RESID 37 (L): N 120.311 120.311 117.548 2.763 RESID 37 (L): HA 4.075 4.075 4.412 -0.337 RESID 37 (L): C 178.399 178.399 176.644 1.755 RESID 37 (L): CA 58.470 58.470 55.925 2.545 RESID 37 (L): CB 41.953 41.953 40.901 1.052 RESID 37 (L): H 8.229 8.229 7.925 0.304 RESID 38 (V): N 118.080 118.080 117.395 0.685 RESID 38 (V): HA 3.525 3.525 4.032 -0.507 RESID 38 (V): C 178.139 178.139 176.652 1.487 RESID 38 (V): CA 67.152 67.152 63.225 3.927 RESID 38 (V): CB 31.450 31.450 33.668 -2.218 RESID 38 (V): H 8.363 8.363 7.638 0.725 RESID 39 (F): N 120.151 120.151 119.867 0.284 RESID 39 (F): HA 4.223 4.223 4.267 -0.044 RESID 39 (F): C 178.544 178.544 176.091 2.453 RESID 39 (F): CA 61.326 61.326 62.009 -0.683 RESID 39 (F): CB 38.916 38.916 39.710 -0.794 RESID 39 (F): H 8.306 8.306 7.777 0.529 RESID 40 (L): N 121.004 121.004 114.225 6.779 RESID 40 (L): HA 4.023 4.023 4.541 -0.518 RESID 40 (L): C 179.704 179.704 177.118 2.586 RESID 40 (L): CA 57.938 57.938 55.368 2.570 RESID 40 (L): CB 42.292 42.292 42.614 -0.322 RESID 40 (L): H 8.567 8.567 7.426 1.141 RESID 41 (L): N 119.593 119.593 119.548 0.045 RESID 41 (L): HA 4.061 4.061 4.373 -0.312 RESID 41 (L): C 178.966 178.966 177.953 1.013 RESID 41 (L): CA 57.696 57.696 55.719 1.977 RESID 41 (L): CB 41.792 41.792 40.007 1.785 RESID 41 (L): H 8.503 8.503 7.901 0.602 RESID 42 (G): N 105.838 105.838 106.680 -0.842 RESID 42 (G): C 175.587 175.587 175.528 0.059 RESID 42 (G): CA 46.570 46.570 45.468 1.102 RESID 42 (G): H 8.355 8.355 7.904 0.451 RESID 43 (T): N 112.333 112.333 116.281 -3.948 RESID 43 (T): HA 4.290 4.290 4.168 0.122 RESID 43 (T): C 175.765 175.765 176.463 -0.698 RESID 43 (T): CA 63.680 63.680 62.684 0.996 RESID 43 (T): CB 69.626 69.626 69.121 0.505 RESID 43 (T): H 7.895 7.895 7.687 0.208 RESID 44 (T): N 112.041 112.041 114.995 -2.954 RESID 44 (T): HA 4.388 4.388 4.131 0.257 RESID 44 (T): C 175.555 175.555 175.813 -0.258 RESID 44 (T): CA 62.732 62.732 64.371 -1.639 RESID 44 (T): CB 70.240 70.240 68.747 1.493 RESID 44 (T): H 7.684 7.684 8.452 -0.768 RESID 45 (G): N 109.756 109.756 109.255 0.501 RESID 45 (G): C 174.948 174.948 172.879 2.069 RESID 45 (G): CA 46.352 46.352 44.763 1.589 RESID 45 (G): H 8.058 8.058 8.383 -0.325 RESID 46 (N): N 117.561 117.561 118.754 -1.193 RESID 46 (N): HA 4.845 4.845 4.454 0.391 RESID 46 (N): C 175.853 175.853 175.537 0.316 RESID 46 (N): CA 54.092 54.092 54.033 0.059 RESID 46 (N): CB 39.513 39.513 38.368 1.145 RESID 46 (N): H 8.202 8.202 8.501 -0.299 RESID 47 (G): N 108.715 108.715 109.524 -0.809 RESID 47 (G): C 174.431 174.431 175.097 -0.666 RESID 47 (G): CA 47.161 47.161 45.707 1.454 RESID 47 (G): H 8.600 8.600 8.415 0.185 RESID 48 (L): N 120.089 120.089 121.605 -1.516 RESID 48 (L): HA 4.319 4.319 4.522 -0.203 RESID 48 (L): C 179.243 179.243 178.098 1.145 RESID 48 (L): CA 57.316 57.316 56.294 1.022 RESID 48 (L): CB 41.838 41.838 42.004 -0.166 RESID 48 (L): H 8.003 8.003 7.768 0.235 RESID 49 (V): N 120.573 120.573 118.584 1.989 RESID 49 (V): HA 3.821 3.821 3.845 -0.024 RESID 49 (V): C 177.520 177.520 178.230 -0.710 RESID 49 (V): CA 66.062 66.062 66.154 -0.092 RESID 49 (V): CB 31.488 31.488 30.733 0.756 RESID 49 (V): H 7.910 7.910 8.247 -0.337 RESID 50 (L): N 119.718 119.718 118.974 0.744 RESID 50 (L): HA 4.027 4.027 4.280 -0.253 RESID 50 (L): C 178.169 178.169 178.939 -0.770 RESID 50 (L): CA 58.052 58.052 57.343 0.709 RESID 50 (L): CB 41.741 41.741 41.106 0.635 RESID 50 (L): H 7.860 7.860 7.948 -0.088 RESID 51 (W): N 118.071 118.071 122.076 -4.005 RESID 51 (W): HA 4.542 4.542 4.274 0.268 RESID 51 (W): C 177.296 177.296 177.317 -0.021 RESID 51 (W): CA 59.918 59.918 60.261 -0.343 RESID 51 (W): CB 29.975 29.975 28.741 1.234 RESID 51 (W): H 8.109 8.109 7.840 0.269 RESID 52 (T): N 113.243 113.243 115.842 -2.599 RESID 52 (T): HA 3.773 3.773 3.522 0.251 RESID 52 (T): C 176.402 176.402 176.219 0.183 RESID 52 (T): CA 66.690 66.690 66.207 0.483 RESID 52 (T): CB 68.921 68.921 68.788 0.133 RESID 52 (T): H 8.072 8.072 7.760 0.312 RESID 53 (V): N 120.307 120.307 120.911 -0.604 RESID 53 (V): HA 3.663 3.663 3.645 0.018 RESID 53 (V): C 177.362 177.362 177.040 0.322 RESID 53 (V): CA 66.292 66.292 65.540 0.752 RESID 53 (V): CB 31.717 31.717 31.477 0.240 RESID 53 (V): H 8.006 8.006 7.455 0.551 RESID 54 (F): N 119.041 119.041 116.867 2.174 RESID 54 (F): HA 4.228 4.228 4.395 -0.167 RESID 54 (F): C 177.476 177.476 175.141 2.335 RESID 54 (F): CA 60.892 60.892 58.218 2.674 RESID 54 (F): CB 38.596 38.596 38.597 -0.001 RESID 54 (F): H 8.143 8.143 7.469 0.674 RESID 55 (R): N 117.543 117.543 117.772 -0.229 RESID 55 (R): HA 3.863 3.863 4.370 -0.507 RESID 55 (R): C 177.832 177.832 177.259 0.573 RESID 55 (R): CA 57.706 57.706 56.322 1.384 RESID 55 (R): CB 29.476 29.476 31.668 -2.192 RESID 55 (R): H 8.112 8.112 8.143 -0.031 RESID 56 (K): N 118.390 118.390 119.228 -0.838 RESID 56 (K): HA 4.163 4.163 4.231 -0.068 RESID 56 (K): C 177.400 177.400 177.914 -0.514 RESID 56 (K): CA 57.710 57.710 56.766 0.944 RESID 56 (K): CB 32.779 32.779 32.529 0.250 RESID 56 (K): H 7.789 7.789 7.547 0.242 RESID 57 (K): N 118.190 118.190 119.283 -1.093 RESID 57 (K): HA 4.259 4.259 4.262 -0.003 RESID 57 (K): C 176.791 176.791 177.307 -0.516 RESID 57 (K): CA 56.425 56.425 55.658 0.767 RESID 57 (K): CB 32.823 32.823 31.494 1.329 RESID 57 (K): H 7.821 7.821 7.561 0.260 RESID 58 (G): N 107.289 107.289 107.897 -0.608 RESID 58 (G): C 173.607 173.607 174.538 -0.931 RESID 58 (G): CA 45.474 45.474 45.819 -0.345 RESID 58 (G): H 7.927 7.927 7.637 0.290 RESID 59 (H): N 116.847 116.847 116.749 0.098 RESID 59 (H): HA 4.693 4.693 4.457 0.236 RESID 59 (H): C 174.153 174.153 174.112 0.041 RESID 59 (H): CA 55.158 55.158 55.928 -0.770 RESID 59 (H): CB 28.915 28.915 31.693 -2.778 RESID 59 (H): H 8.120 8.120 7.743 0.377 RESID 60 (H): N 118.028 118.028 117.551 0.477 RESID 60 (H): HA 4.692 4.692 4.179 0.513 RESID 60 (H): C 173.987 173.987 174.274 -0.287 RESID 60 (H): CA 55.508 55.508 57.224 -1.716 RESID 60 (H): CB 28.825 28.825 28.662 0.163 RESID 60 (H): H 8.328 8.328 8.548 -0.220 RESID 61 (H): N 118.101 118.101 117.412 0.689 RESID 61 (H): HA 4.690 4.690 4.517 0.173 RESID 61 (H): C 174.032 174.032 176.246 -2.214 RESID 61 (H): CA 55.718 55.718 56.588 -0.870 RESID 61 (H): CB 28.895 28.895 29.987 -1.092 RESID 61 (H): H 8.351 8.351 8.082 0.269 RESID 62 (H): N 118.704 118.704 120.675 -1.971 RESID 62 (H): HA 4.701 4.701 4.434 0.267 RESID 62 (H): C 173.803 173.803 174.208 -0.405 RESID 62 (H): CA 55.604 55.604 57.060 -1.456 RESID 62 (H): CB 29.163 29.163 30.724 -1.560 RESID 62 (H): H 8.381 8.381 8.429 -0.048 RESID 63 (H): N 118.853 118.853 118.305 0.548 RESID 63 (H): HA 4.681 4.681 4.783 -0.102 RESID 63 (H): C 173.576 173.576 174.301 -0.725 RESID 63 (H): CA 55.698 55.698 55.865 -0.167 RESID 63 (H): CB 29.133 29.133 30.749 -1.616 RESID 63 (H): H 8.299 8.299 8.090 0.209 N HA C CA CB H RESID 3 (E): -3.094 -0.011 0.040 0.354 0.975 -0.472 RESID 4 (G): 2.046 ----- -0.815 0.863 ----- 0.697 RESID 5 (G): -0.989 ----- -0.640 0.316 ----- 0.019 RESID 6 (D): -0.829 0.220 -0.288 0.176 -0.570 -0.123 RESID 7 (F): 1.021 0.465 1.998 -0.902 0.041 0.164 RESID 8 (D): -2.317 -0.311 -0.157 0.683 -1.322 -0.456 RESID 9 (N): 0.310 0.186 1.346 -0.925 1.253 -0.200 RESID 10 (Y): 4.999 -0.072 1.037 1.554 -0.190 -0.407 RESID 11 (Y): 0.061 0.404 1.036 0.067 0.936 -0.092 RESID 12 (G): -0.018 ----- 1.552 1.442 ----- -0.243 RESID 13 (A): 0.252 -0.131 2.120 1.066 -0.408 -0.185 RESID 14 (D): -3.536 0.151 0.085 -1.718 0.561 -0.450 RESID 15 (N): 0.467 -0.084 0.725 0.254 -0.967 -0.428 RESID 16 (Q): 1.232 -0.218 0.876 1.518 1.909 -0.037 RESID 17 (S): -1.946 0.178 0.542 -0.205 0.024 -0.101 RESID 18 (E): -6.010 -0.061 -0.608 0.716 -0.398 -0.521 RESID 19 (C): -7.192 -0.249 0.070 1.111 1.385 -0.552 RESID 20 (E): 3.331 0.146 0.651 0.674 -0.625 0.974 RESID 21 (Y): -1.429 0.646 1.969 -2.243 1.343 -0.687 RESID 22 (T): 2.887 0.607 1.447 1.052 -0.350 0.601 RESID 23 (D): 1.161 -0.249 -0.824 0.699 -1.064 0.179 RESID 24 (W): -0.763 0.231 -0.169 -0.837 1.003 0.782 RESID 25 (K): 0.666 -0.160 -0.539 -0.315 0.504 -0.878 RESID 26 (S): -0.748 0.063 -0.105 -1.396 0.017 -0.268 RESID 27 (S): 3.624 -0.216 1.298 1.118 -0.742 -0.098 RESID 28 (G): 3.100 ----- -0.203 0.486 ----- -0.280 RESID 29 (A): -2.534 0.038 0.103 0.000 0.815 -0.082 RESID 30 (L): -1.228 -0.289 1.666 3.240 1.556 0.373 RESID 31 (I): -3.035 -0.369 0.398 2.876 -1.613 0.372 RESID 32 (P): ----- -0.110 1.223 0.854 0.006 ----- RESID 33 (A): -1.383 -0.202 0.720 1.975 -0.244 -0.784 RESID 34 (I): 0.166 -0.354 1.395 2.276 -1.272 0.476 RESID 35 (Y): -1.236 -0.298 0.728 -0.320 -1.377 0.673 RESID 36 (M): 0.668 -0.137 1.554 0.838 -0.643 0.501 RESID 37 (L): 2.763 -0.337 1.755 2.545 1.052 0.304 RESID 38 (V): 0.685 -0.507 1.487 3.927 -2.218 0.725 RESID 39 (F): 0.284 -0.044 2.453 -0.683 -0.794 0.529 RESID 40 (L): 6.779 -0.518 2.586 2.570 -0.322 1.141 RESID 41 (L): 0.045 -0.312 1.013 1.977 1.785 0.602 RESID 42 (G): -0.842 ----- 0.059 1.102 ----- 0.451 RESID 43 (T): -3.948 0.122 -0.698 0.996 0.505 0.208 RESID 44 (T): -2.954 0.257 -0.258 -1.639 1.493 -0.768 RESID 45 (G): 0.501 ----- 2.069 1.589 ----- -0.325 RESID 46 (N): -1.193 0.391 0.316 0.059 1.145 -0.299 RESID 47 (G): -0.809 ----- -0.666 1.454 ----- 0.185 RESID 48 (L): -1.516 -0.203 1.145 1.022 -0.166 0.235 RESID 49 (V): 1.989 -0.024 -0.710 -0.092 0.756 -0.337 RESID 50 (L): 0.744 -0.253 -0.770 0.709 0.635 -0.088 RESID 51 (W): -4.005 0.268 -0.021 -0.343 1.234 0.269 RESID 52 (T): -2.599 0.251 0.183 0.483 0.133 0.312 RESID 53 (V): -0.604 0.018 0.322 0.752 0.240 0.551 RESID 54 (F): 2.174 -0.167 2.335 2.674 -0.001 0.674 RESID 55 (R): -0.229 -0.507 0.573 1.384 -2.192 -0.031 RESID 56 (K): -0.838 -0.068 -0.514 0.944 0.250 0.242 RESID 57 (K): -1.093 -0.003 -0.516 0.767 1.329 0.260 RESID 58 (G): -0.608 ----- -0.931 -0.345 ----- 0.290 RESID 59 (H): 0.098 0.236 0.041 -0.770 -2.778 0.377 RESID 60 (H): 0.477 0.513 -0.287 -1.716 0.163 -0.220 RESID 61 (H): 0.689 0.173 -2.214 -0.870 -1.092 0.269 RESID 62 (H): -1.971 0.267 -0.405 -1.456 -1.560 -0.048 RESID 63 (H): 0.548 -0.102 -0.725 -0.167 -1.616 0.209 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 61 Average Difference: 0.236 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 64 Average Difference: -0.002 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 62 Average Difference: -0.439 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.383 ppm Count: 62 Average Difference: -0.549 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 54 Average Difference: 0.035 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 61 Average Difference: -0.072 +/- 0.455 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 120.008 2.754 RESID 2 (E): HA 4.438 4.438 4.671 -0.233 RESID 2 (E): C 175.581 175.581 174.871 0.710 RESID 2 (E): CA 56.360 56.360 55.843 0.517 RESID 2 (E): CB 29.582 29.582 31.149 -1.567 RESID 2 (E): H 8.628 8.628 8.297 0.331 RESID 3 (E): N 121.071 121.071 124.551 -3.480 RESID 3 (E): HA 4.381 4.381 4.603 -0.222 RESID 3 (E): C 176.457 176.457 175.945 0.512 RESID 3 (E): CA 56.348 56.348 56.710 -0.362 RESID 3 (E): CB 29.199 29.199 29.856 -0.657 RESID 3 (E): H 8.393 8.393 9.009 -0.616 RESID 4 (G): N 109.717 109.717 109.607 0.110 RESID 4 (G): C 174.677 174.677 174.377 0.300 RESID 4 (G): CA 45.641 45.641 45.004 0.637 RESID 4 (G): H 8.377 8.377 8.253 0.124 RESID 5 (G): N 108.373 108.373 109.749 -1.376 RESID 5 (G): C 174.047 174.047 173.893 0.154 RESID 5 (G): CA 45.572 45.572 45.333 0.239 RESID 5 (G): H 8.115 8.115 8.037 0.078 RESID 6 (D): N 118.996 118.996 121.780 -2.784 RESID 6 (D): HA 4.649 4.649 4.700 -0.051 RESID 6 (D): C 175.903 175.903 175.095 0.808 RESID 6 (D): CA 54.045 54.045 53.771 0.274 RESID 6 (D): CB 39.344 39.344 41.203 -1.859 RESID 6 (D): H 8.166 8.166 8.275 -0.109 RESID 7 (F): N 119.750 119.750 122.314 -2.564 RESID 7 (F): HA 4.550 4.550 4.774 -0.224 RESID 7 (F): C 175.919 175.919 174.675 1.244 RESID 7 (F): CA 58.932 58.932 58.868 0.064 RESID 7 (F): CB 39.180 39.180 40.435 -1.256 RESID 7 (F): H 8.151 8.151 8.049 0.102 RESID 8 (D): N 118.526 118.526 122.672 -4.146 RESID 8 (D): HA 4.498 4.498 4.831 -0.333 RESID 8 (D): C 175.787 175.787 175.133 0.654 RESID 8 (D): CA 54.635 54.635 55.204 -0.569 RESID 8 (D): CB 39.203 39.203 41.389 -2.186 RESID 8 (D): H 8.161 8.161 8.592 -0.431 RESID 9 (N): N 117.291 117.291 118.630 -1.339 RESID 9 (N): HA 4.571 4.571 4.690 -0.119 RESID 9 (N): C 175.142 175.142 173.485 1.657 RESID 9 (N): CA 53.934 53.934 52.974 0.960 RESID 9 (N): CB 38.792 38.792 39.205 -0.413 RESID 9 (N): H 8.013 8.013 8.160 -0.147 RESID 10 (Y): N 119.112 119.112 118.369 0.743 RESID 10 (Y): HA 4.446 4.446 4.544 -0.098 RESID 10 (Y): C 175.513 175.513 174.427 1.086 RESID 10 (Y): CA 58.974 58.974 57.891 1.083 RESID 10 (Y): CB 38.883 38.883 38.814 0.069 RESID 10 (Y): H 7.848 7.848 8.107 -0.259 RESID 11 (Y): N 119.438 119.438 121.925 -2.487 RESID 11 (Y): HA 4.507 4.507 4.326 0.181 RESID 11 (Y): C 175.939 175.939 176.319 -0.380 RESID 11 (Y): CA 58.297 58.297 58.782 -0.485 RESID 11 (Y): CB 38.967 38.967 37.277 1.690 RESID 11 (Y): H 7.849 7.849 8.289 -0.440 RESID 12 (G): N 109.685 109.685 110.581 -0.896 RESID 12 (G): C 174.099 174.099 173.833 0.266 RESID 12 (G): CA 45.545 45.545 44.251 1.294 RESID 12 (G): H 7.792 7.792 7.968 -0.176 RESID 13 (A): N 123.072 123.072 121.857 1.215 RESID 13 (A): HA 4.275 4.275 4.003 0.272 RESID 13 (A): C 177.669 177.669 177.144 0.525 RESID 13 (A): CA 52.970 52.970 52.188 0.782 RESID 13 (A): CB 19.290 19.290 18.184 1.106 RESID 13 (A): H 7.880 7.880 8.364 -0.484 RESID 14 (D): N 117.540 117.540 119.601 -2.061 RESID 14 (D): HA 4.649 4.649 4.523 0.126 RESID 14 (D): C 175.649 175.649 175.698 -0.049 RESID 14 (D): CA 53.964 53.964 54.353 -0.389 RESID 14 (D): CB 39.683 39.683 39.737 -0.054 RESID 14 (D): H 8.281 8.281 8.766 -0.485 RESID 15 (N): N 118.400 118.400 117.416 0.984 RESID 15 (N): HA 4.686 4.686 4.791 -0.105 RESID 15 (N): C 175.351 175.351 175.960 -0.609 RESID 15 (N): CA 53.608 53.608 53.020 0.588 RESID 15 (N): CB 38.942 38.942 39.412 -0.470 RESID 15 (N): H 8.137 8.137 7.923 0.214 RESID 16 (Q): N 120.072 120.072 120.394 -0.322 RESID 16 (Q): HA 4.360 4.360 4.278 0.082 RESID 16 (Q): C 176.206 176.206 175.609 0.597 RESID 16 (Q): CA 56.402 56.402 55.256 1.146 RESID 16 (Q): CB 29.169 29.169 26.914 2.255 RESID 16 (Q): H 8.284 8.284 7.993 0.291 RESID 17 (S): N 116.112 116.112 118.493 -2.381 RESID 17 (S): HA 4.440 4.440 4.116 0.324 RESID 17 (S): C 174.568 174.568 174.065 0.503 RESID 17 (S): CA 58.911 58.911 59.270 -0.359 RESID 17 (S): CB 63.897 63.897 63.774 0.123 RESID 17 (S): H 8.211 8.211 8.348 -0.137 RESID 18 (E): N 121.378 121.378 127.302 -5.924 RESID 18 (E): HA 4.379 4.379 4.427 -0.048 RESID 18 (E): C 175.934 175.934 175.982 -0.048 RESID 18 (E): CA 56.406 56.406 55.380 1.026 RESID 18 (E): CB 29.133 29.133 30.652 -1.519 RESID 18 (E): H 8.262 8.262 8.389 -0.127 RESID 19 (C): N 119.418 119.418 123.823 -4.405 RESID 19 (C): HA 4.444 4.444 4.700 -0.256 RESID 19 (C): C 174.568 174.568 175.566 -0.998 RESID 19 (C): CA 58.839 58.839 57.697 1.142 RESID 19 (C): CB 27.973 27.973 29.753 -1.780 RESID 19 (C): H 8.182 8.182 8.709 -0.527 RESID 20 (E): N 122.737 122.737 118.943 3.794 RESID 20 (E): HA 4.307 4.307 3.954 0.353 RESID 20 (E): C 176.083 176.083 175.280 0.803 RESID 20 (E): CA 56.540 56.540 58.020 -1.480 RESID 20 (E): CB 28.866 28.866 28.835 0.031 RESID 20 (E): H 8.303 8.303 9.059 -0.756 RESID 21 (Y): N 119.549 119.549 115.089 4.460 RESID 21 (Y): HA 4.474 4.474 4.641 -0.167 RESID 21 (Y): C 175.826 175.826 175.808 0.018 RESID 21 (Y): CA 58.671 58.671 58.355 0.316 RESID 21 (Y): CB 38.589 38.589 38.400 0.189 RESID 21 (Y): H 7.888 7.888 8.128 -0.240 RESID 22 (T): N 112.218 112.218 114.615 -2.397 RESID 22 (T): HA 4.163 4.163 3.695 0.468 RESID 22 (T): C 174.737 174.737 175.087 -0.350 RESID 22 (T): CA 62.778 62.778 64.316 -1.538 RESID 22 (T): CB 69.531 69.531 68.791 0.740 RESID 22 (T): H 7.683 7.683 7.629 0.054 RESID 23 (D): N 121.090 121.090 120.540 0.550 RESID 23 (D): HA 4.711 4.711 4.524 0.187 RESID 23 (D): C 176.279 176.279 177.219 -0.940 RESID 23 (D): CA 54.110 54.110 55.140 -1.030 RESID 23 (D): CB 39.338 39.338 40.321 -0.983 RESID 23 (D): H 8.059 8.059 8.346 -0.287 RESID 24 (W): N 121.546 121.546 120.797 0.749 RESID 24 (W): HA 4.486 4.486 4.455 0.031 RESID 24 (W): C 177.051 177.051 176.179 0.872 RESID 24 (W): CA 58.828 58.828 55.031 3.797 RESID 24 (W): CB 29.068 29.068 29.205 -0.137 RESID 24 (W): H 7.888 7.888 7.697 0.191 RESID 25 (K): N 120.106 120.106 120.588 -0.482 RESID 25 (K): HA 3.990 3.990 3.759 0.231 RESID 25 (K): C 176.764 176.764 175.226 1.538 RESID 25 (K): CA 57.722 57.722 56.899 0.823 RESID 25 (K): CB 32.301 32.301 30.200 2.101 RESID 25 (K): H 7.620 7.620 7.904 -0.284 RESID 26 (S): N 114.114 114.114 118.465 -4.351 RESID 26 (S): HA 4.471 4.471 4.392 0.079 RESID 26 (S): C 175.124 175.124 174.143 0.981 RESID 26 (S): CA 58.757 58.757 57.373 1.384 RESID 26 (S): CB 63.812 63.812 63.077 0.735 RESID 26 (S): H 7.796 7.796 8.207 -0.410 RESID 27 (S): N 116.655 116.655 115.277 1.378 RESID 27 (S): HA 4.386 4.386 4.178 0.208 RESID 27 (S): C 175.505 175.505 173.912 1.593 RESID 27 (S): CA 59.611 59.611 58.458 1.153 RESID 27 (S): CB 64.117 64.117 62.379 1.738 RESID 27 (S): H 8.046 8.046 7.955 0.091 RESID 28 (G): N 111.049 111.049 105.903 5.146 RESID 28 (G): C 174.495 174.495 173.880 0.615 RESID 28 (G): CA 46.121 46.121 44.929 1.192 RESID 28 (G): H 8.304 8.304 8.128 0.176 RESID 29 (A): N 121.693 121.693 119.701 1.992 RESID 29 (A): HA 4.349 4.349 3.908 0.441 RESID 29 (A): C 177.695 177.695 176.221 1.474 RESID 29 (A): CA 53.111 53.111 53.253 -0.142 RESID 29 (A): CB 19.964 19.964 17.751 2.213 RESID 29 (A): H 7.941 7.941 8.155 -0.214 RESID 30 (L): N 117.996 117.996 119.483 -1.487 RESID 30 (L): HA 4.182 4.182 4.402 -0.220 RESID 30 (L): C 177.484 177.484 177.866 -0.382 RESID 30 (L): CA 57.970 57.970 55.739 2.232 RESID 30 (L): CB 42.422 42.422 43.343 -0.921 RESID 30 (L): H 7.968 7.968 7.769 0.199 RESID 31 (I): N 117.106 117.106 120.146 -3.040 RESID 31 (I): HA 3.939 3.939 4.177 -0.238 RESID 31 (I): C 174.998 174.998 174.943 0.055 RESID 31 (I): CA 65.922 65.922 64.345 1.577 RESID 31 (I): CB 35.108 35.108 35.711 -0.603 RESID 31 (I): H 8.027 8.027 7.728 0.299 RESID 32 (P): HA 4.284 4.284 4.329 -0.045 RESID 32 (P): C 178.663 178.663 178.162 0.501 RESID 32 (P): CA 65.993 65.993 65.780 0.213 RESID 32 (P): CB 31.056 31.056 31.072 -0.016 RESID 33 (A): N 119.031 119.031 117.471 1.560 RESID 33 (A): HA 4.166 4.166 4.253 -0.087 RESID 33 (A): C 178.942 178.942 179.556 -0.614 RESID 33 (A): CA 55.540 55.540 54.552 0.988 RESID 33 (A): CB 18.485 18.485 18.453 0.032 RESID 33 (A): H 7.580 7.580 8.411 -0.831 RESID 34 (I): N 117.923 117.923 117.185 0.738 RESID 34 (I): HA 3.699 3.699 3.874 -0.175 RESID 34 (I): C 177.833 177.833 176.366 1.467 RESID 34 (I): CA 65.112 65.112 63.332 1.780 RESID 34 (I): CB 37.351 37.351 38.011 -0.660 RESID 34 (I): H 8.234 8.234 7.729 0.505 RESID 35 (Y): N 118.746 118.746 120.197 -1.451 RESID 35 (Y): HA 4.115 4.115 4.263 -0.148 RESID 35 (Y): C 178.044 178.044 177.586 0.458 RESID 35 (Y): CA 61.758 61.758 62.235 -0.477 RESID 35 (Y): CB 38.015 38.015 39.078 -1.063 RESID 35 (Y): H 8.355 8.355 7.450 0.905 RESID 36 (M): N 117.813 117.813 118.847 -1.034 RESID 36 (M): HA 4.281 4.281 4.322 -0.041 RESID 36 (M): C 178.139 178.139 178.565 -0.426 RESID 36 (M): CA 58.482 58.482 59.217 -0.735 RESID 36 (M): CB 31.716 31.716 32.670 -0.954 RESID 36 (M): H 8.107 8.107 7.864 0.243 RESID 37 (L): N 120.311 120.311 119.956 0.355 RESID 37 (L): HA 4.075 4.075 4.113 -0.038 RESID 37 (L): C 178.399 178.399 177.494 0.905 RESID 37 (L): CA 58.470 58.470 57.048 1.421 RESID 37 (L): CB 41.953 41.953 41.978 -0.025 RESID 37 (L): H 8.229 8.229 7.822 0.407 RESID 38 (V): N 118.080 118.080 116.650 1.430 RESID 38 (V): HA 3.525 3.525 4.125 -0.600 RESID 38 (V): C 178.139 178.139 175.238 2.901 RESID 38 (V): CA 67.152 67.152 62.274 4.878 RESID 38 (V): CB 31.450 31.450 33.502 -2.053 RESID 38 (V): H 8.363 8.363 7.504 0.859 RESID 39 (F): N 120.151 120.151 121.238 -1.087 RESID 39 (F): HA 4.223 4.223 4.776 -0.553 RESID 39 (F): C 178.544 178.544 174.625 3.919 RESID 39 (F): CA 61.326 61.326 58.063 3.263 RESID 39 (F): CB 38.916 38.916 41.111 -2.195 RESID 39 (F): H 8.306 8.306 8.218 0.088 RESID 40 (L): N 121.004 121.004 116.034 4.970 RESID 40 (L): HA 4.023 4.023 4.776 -0.753 RESID 40 (L): C 179.704 179.704 175.733 3.971 RESID 40 (L): CA 57.938 57.938 54.882 3.056 RESID 40 (L): CB 42.292 42.292 42.378 -0.086 RESID 40 (L): H 8.567 8.567 7.386 1.181 RESID 41 (L): N 119.593 119.593 118.241 1.352 RESID 41 (L): HA 4.061 4.061 4.409 -0.348 RESID 41 (L): C 178.966 178.966 177.338 1.628 RESID 41 (L): CA 57.696 57.696 56.527 1.169 RESID 41 (L): CB 41.792 41.792 41.650 0.142 RESID 41 (L): H 8.503 8.503 7.715 0.788 RESID 42 (G): N 105.838 105.838 105.112 0.726 RESID 42 (G): C 175.587 175.587 174.154 1.433 RESID 42 (G): CA 46.570 46.570 44.459 2.111 RESID 42 (G): H 8.355 8.355 8.117 0.238 RESID 43 (T): N 112.333 112.333 112.483 -0.150 RESID 43 (T): HA 4.290 4.290 4.438 -0.148 RESID 43 (T): C 175.765 175.765 173.575 2.190 RESID 43 (T): CA 63.680 63.680 60.703 2.977 RESID 43 (T): CB 69.626 69.626 68.656 0.970 RESID 43 (T): H 7.895 7.895 7.455 0.440 RESID 44 (T): N 112.041 112.041 121.516 -9.475 RESID 44 (T): HA 4.388 4.388 4.330 0.058 RESID 44 (T): C 175.555 175.555 174.116 1.439 RESID 44 (T): CA 62.732 62.732 63.589 -0.857 RESID 44 (T): CB 70.240 70.240 69.559 0.680 RESID 44 (T): H 7.684 7.684 8.364 -0.680 RESID 45 (G): N 109.756 109.756 111.147 -1.391 RESID 45 (G): C 174.948 174.948 173.242 1.706 RESID 45 (G): CA 46.352 46.352 45.063 1.289 RESID 45 (G): H 8.058 8.058 8.637 -0.579 RESID 46 (N): N 117.561 117.561 118.073 -0.512 RESID 46 (N): HA 4.845 4.845 4.469 0.376 RESID 46 (N): C 175.853 175.853 174.757 1.096 RESID 46 (N): CA 54.092 54.092 53.329 0.763 RESID 46 (N): CB 39.513 39.513 36.288 3.225 RESID 46 (N): H 8.202 8.202 8.062 0.140 RESID 47 (G): N 108.715 108.715 107.802 0.913 RESID 47 (G): C 174.431 174.431 173.955 0.476 RESID 47 (G): CA 47.161 47.161 45.568 1.593 RESID 47 (G): H 8.600 8.600 8.952 -0.352 RESID 48 (L): N 120.089 120.089 120.798 -0.709 RESID 48 (L): HA 4.319 4.319 4.774 -0.455 RESID 48 (L): C 179.243 179.243 177.422 1.821 RESID 48 (L): CA 57.316 57.316 55.357 1.959 RESID 48 (L): CB 41.838 41.838 44.119 -2.281 RESID 48 (L): H 8.003 8.003 7.591 0.412 RESID 49 (V): N 120.573 120.573 119.954 0.619 RESID 49 (V): HA 3.821 3.821 3.810 0.011 RESID 49 (V): C 177.520 177.520 177.461 0.059 RESID 49 (V): CA 66.062 66.062 65.901 0.161 RESID 49 (V): CB 31.488 31.488 31.516 -0.028 RESID 49 (V): H 7.910 7.910 7.611 0.299 RESID 50 (L): N 119.718 119.718 118.948 0.770 RESID 50 (L): HA 4.027 4.027 4.198 -0.171 RESID 50 (L): C 178.169 178.169 178.693 -0.524 RESID 50 (L): CA 58.052 58.052 57.378 0.674 RESID 50 (L): CB 41.741 41.741 41.104 0.637 RESID 50 (L): H 7.860 7.860 7.867 -0.007 RESID 51 (W): N 118.071 118.071 120.522 -2.451 RESID 51 (W): HA 4.542 4.542 4.420 0.122 RESID 51 (W): C 177.296 177.296 176.991 0.305 RESID 51 (W): CA 59.918 59.918 60.226 -0.308 RESID 51 (W): CB 29.975 29.975 28.626 1.349 RESID 51 (W): H 8.109 8.109 8.285 -0.176 RESID 52 (T): N 113.243 113.243 114.328 -1.085 RESID 52 (T): HA 3.773 3.773 3.801 -0.028 RESID 52 (T): C 176.402 176.402 175.809 0.593 RESID 52 (T): CA 66.690 66.690 66.517 0.173 RESID 52 (T): CB 68.921 68.921 68.861 0.060 RESID 52 (T): H 8.072 8.072 7.683 0.389 RESID 53 (V): N 120.307 120.307 121.437 -1.130 RESID 53 (V): HA 3.663 3.663 3.788 -0.125 RESID 53 (V): C 177.362 177.362 177.044 0.318 RESID 53 (V): CA 66.292 66.292 65.678 0.614 RESID 53 (V): CB 31.717 31.717 31.504 0.213 RESID 53 (V): H 8.006 8.006 7.583 0.423 RESID 54 (F): N 119.041 119.041 119.584 -0.543 RESID 54 (F): HA 4.228 4.228 3.991 0.237 RESID 54 (F): C 177.476 177.476 176.336 1.140 RESID 54 (F): CA 60.892 60.892 61.170 -0.278 RESID 54 (F): CB 38.596 38.596 39.297 -0.701 RESID 54 (F): H 8.143 8.143 8.142 0.001 RESID 55 (R): N 117.543 117.543 117.530 0.013 RESID 55 (R): HA 3.863 3.863 3.650 0.213 RESID 55 (R): C 177.832 177.832 177.520 0.312 RESID 55 (R): CA 57.706 57.706 57.707 -0.001 RESID 55 (R): CB 29.476 29.476 29.832 -0.356 RESID 55 (R): H 8.112 8.112 7.592 0.520 RESID 56 (K): N 118.390 118.390 118.979 -0.589 RESID 56 (K): HA 4.163 4.163 3.921 0.242 RESID 56 (K): C 177.400 177.400 178.448 -1.048 RESID 56 (K): CA 57.710 57.710 58.573 -0.863 RESID 56 (K): CB 32.779 32.779 32.174 0.605 RESID 56 (K): H 7.789 7.789 7.983 -0.194 RESID 57 (K): N 118.190 118.190 118.681 -0.491 RESID 57 (K): HA 4.259 4.259 4.304 -0.045 RESID 57 (K): C 176.791 176.791 176.960 -0.169 RESID 57 (K): CA 56.425 56.425 55.968 0.457 RESID 57 (K): CB 32.823 32.823 29.877 2.946 RESID 57 (K): H 7.821 7.821 7.536 0.285 RESID 58 (G): N 107.289 107.289 109.634 -2.345 RESID 58 (G): C 173.607 173.607 174.259 -0.652 RESID 58 (G): CA 45.474 45.474 44.642 0.832 RESID 58 (G): H 7.927 7.927 8.718 -0.791 RESID 59 (H): N 116.847 116.847 116.576 0.271 RESID 59 (H): HA 4.693 4.693 4.679 0.014 RESID 59 (H): C 174.153 174.153 175.873 -1.720 RESID 59 (H): CA 55.158 55.158 56.106 -0.948 RESID 59 (H): CB 28.915 28.915 30.439 -1.524 RESID 59 (H): H 8.120 8.120 7.847 0.273 RESID 60 (H): N 118.028 118.028 119.267 -1.239 RESID 60 (H): HA 4.692 4.692 4.447 0.245 RESID 60 (H): C 173.987 173.987 175.859 -1.872 RESID 60 (H): CA 55.508 55.508 57.350 -1.842 RESID 60 (H): CB 28.825 28.825 30.494 -1.669 RESID 60 (H): H 8.328 8.328 8.144 0.184 RESID 61 (H): N 118.101 118.101 120.003 -1.902 RESID 61 (H): HA 4.690 4.690 4.258 0.432 RESID 61 (H): C 174.032 174.032 175.669 -1.637 RESID 61 (H): CA 55.718 55.718 56.486 -0.769 RESID 61 (H): CB 28.895 28.895 30.350 -1.455 RESID 61 (H): H 8.351 8.351 8.504 -0.153 RESID 62 (H): N 118.704 118.704 119.242 -0.538 RESID 62 (H): HA 4.701 4.701 4.488 0.213 RESID 62 (H): C 173.803 173.803 175.414 -1.611 RESID 62 (H): CA 55.604 55.604 56.047 -0.443 RESID 62 (H): CB 29.163 29.163 30.264 -1.101 RESID 62 (H): H 8.381 8.381 8.031 0.350 RESID 63 (H): N 118.853 118.853 117.607 1.246 RESID 63 (H): HA 4.681 4.681 4.571 0.110 RESID 63 (H): C 173.576 173.576 174.722 -1.146 RESID 63 (H): CA 55.698 55.698 55.788 -0.090 RESID 63 (H): CB 29.133 29.133 31.238 -2.106 RESID 63 (H): H 8.299 8.299 9.069 -0.770 N HA C CA CB H RESID 3 (E): -3.480 -0.222 0.512 -0.362 -0.657 -0.616 RESID 4 (G): 0.110 ----- 0.300 0.637 ----- 0.124 RESID 5 (G): -1.376 ----- 0.154 0.239 ----- 0.078 RESID 6 (D): -2.784 -0.051 0.808 0.274 -1.859 -0.109 RESID 7 (F): -2.564 -0.224 1.244 0.064 -1.256 0.102 RESID 8 (D): -4.146 -0.333 0.654 -0.569 -2.186 -0.431 RESID 9 (N): -1.339 -0.119 1.657 0.960 -0.413 -0.147 RESID 10 (Y): 0.743 -0.098 1.086 1.083 0.069 -0.259 RESID 11 (Y): -2.487 0.181 -0.380 -0.485 1.690 -0.440 RESID 12 (G): -0.896 ----- 0.266 1.294 ----- -0.176 RESID 13 (A): 1.215 0.272 0.525 0.782 1.106 -0.484 RESID 14 (D): -2.061 0.126 -0.049 -0.389 -0.054 -0.485 RESID 15 (N): 0.984 -0.105 -0.609 0.588 -0.470 0.214 RESID 16 (Q): -0.322 0.082 0.597 1.146 2.255 0.291 RESID 17 (S): -2.381 0.324 0.503 -0.359 0.123 -0.137 RESID 18 (E): -5.924 -0.048 -0.048 1.026 -1.519 -0.127 RESID 19 (C): -4.405 -0.256 -0.998 1.142 -1.780 -0.527 RESID 20 (E): 3.794 0.353 0.803 -1.480 0.031 -0.756 RESID 21 (Y): 4.460 -0.167 0.018 0.316 0.189 -0.240 RESID 22 (T): -2.397 0.468 -0.350 -1.538 0.740 0.054 RESID 23 (D): 0.550 0.187 -0.940 -1.030 -0.983 -0.287 RESID 24 (W): 0.749 0.031 0.872 3.797 -0.137 0.191 RESID 25 (K): -0.482 0.231 1.538 0.823 2.101 -0.284 RESID 26 (S): -4.351 0.079 0.981 1.384 0.735 -0.410 RESID 27 (S): 1.378 0.208 1.593 1.153 1.738 0.091 RESID 28 (G): 5.146 ----- 0.615 1.192 ----- 0.176 RESID 29 (A): 1.992 0.441 1.474 -0.142 2.213 -0.214 RESID 30 (L): -1.487 -0.220 -0.382 2.232 -0.921 0.199 RESID 31 (I): -3.040 -0.238 0.055 1.577 -0.603 0.299 RESID 32 (P): ----- -0.045 0.501 0.213 -0.016 ----- RESID 33 (A): 1.560 -0.087 -0.614 0.988 0.032 -0.831 RESID 34 (I): 0.738 -0.175 1.467 1.780 -0.660 0.505 RESID 35 (Y): -1.451 -0.148 0.458 -0.477 -1.063 0.905 RESID 36 (M): -1.034 -0.041 -0.426 -0.735 -0.954 0.243 RESID 37 (L): 0.355 -0.038 0.905 1.421 -0.025 0.407 RESID 38 (V): 1.430 -0.600 2.901 4.878 -2.053 0.859 RESID 39 (F): -1.087 -0.553 3.919 3.263 -2.195 0.088 RESID 40 (L): 4.970 -0.753 3.971 3.056 -0.086 1.181 RESID 41 (L): 1.352 -0.348 1.628 1.169 0.142 0.788 RESID 42 (G): 0.726 ----- 1.433 2.111 ----- 0.238 RESID 43 (T): -0.150 -0.148 2.190 2.977 0.970 0.440 RESID 44 (T): -9.475 0.058 1.439 -0.857 0.680 -0.680 RESID 45 (G): -1.391 ----- 1.706 1.289 ----- -0.579 RESID 46 (N): -0.512 0.376 1.096 0.763 3.225 0.140 RESID 47 (G): 0.913 ----- 0.476 1.593 ----- -0.352 RESID 48 (L): -0.709 -0.455 1.821 1.959 -2.281 0.412 RESID 49 (V): 0.619 0.011 0.059 0.161 -0.028 0.299 RESID 50 (L): 0.770 -0.171 -0.524 0.674 0.637 -0.007 RESID 51 (W): -2.451 0.122 0.305 -0.308 1.349 -0.176 RESID 52 (T): -1.085 -0.028 0.593 0.173 0.060 0.389 RESID 53 (V): -1.130 -0.125 0.318 0.614 0.213 0.423 RESID 54 (F): -0.543 0.237 1.140 -0.278 -0.701 0.001 RESID 55 (R): 0.013 0.213 0.312 -0.001 -0.356 0.520 RESID 56 (K): -0.589 0.242 -1.048 -0.863 0.605 -0.194 RESID 57 (K): -0.491 -0.045 -0.169 0.457 2.946 0.285 RESID 58 (G): -2.345 ----- -0.652 0.832 ----- -0.791 RESID 59 (H): 0.271 0.014 -1.720 -0.948 -1.524 0.273 RESID 60 (H): -1.239 0.245 -1.872 -1.842 -1.669 0.184 RESID 61 (H): -1.902 0.432 -1.637 -0.769 -1.455 -0.153 RESID 62 (H): -0.538 0.213 -1.611 -0.443 -1.101 0.350 RESID 63 (H): 1.246 0.110 -1.146 -0.090 -2.106 -0.770 DATA CS_STAT_INFO N RMS: 2.516 ppm Count: 61 Average Difference: 0.577 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 64 Average Difference: 0.007 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.273 ppm Count: 62 Average Difference: -0.491 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.424 ppm Count: 62 Average Difference: -0.623 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 54 Average Difference: 0.163 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 61 Average Difference: -0.007 +/- 0.439 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 122.012 0.750 RESID 2 (E): HA 4.438 4.438 4.686 -0.248 RESID 2 (E): C 175.581 175.581 174.913 0.668 RESID 2 (E): CA 56.360 56.360 56.917 -0.557 RESID 2 (E): CB 29.582 29.582 29.941 -0.359 RESID 2 (E): H 8.628 8.628 8.765 -0.137 RESID 3 (E): N 121.071 121.071 121.756 -0.685 RESID 3 (E): HA 4.381 4.381 4.333 0.048 RESID 3 (E): C 176.457 176.457 176.194 0.263 RESID 3 (E): CA 56.348 56.348 56.721 -0.373 RESID 3 (E): CB 29.199 29.199 30.064 -0.865 RESID 3 (E): H 8.393 8.393 8.310 0.083 RESID 4 (G): N 109.717 109.717 111.616 -1.899 RESID 4 (G): C 174.677 174.677 174.055 0.622 RESID 4 (G): CA 45.641 45.641 44.569 1.072 RESID 4 (G): H 8.377 8.377 8.654 -0.277 RESID 5 (G): N 108.373 108.373 108.185 0.188 RESID 5 (G): C 174.047 174.047 174.305 -0.258 RESID 5 (G): CA 45.572 45.572 44.879 0.693 RESID 5 (G): H 8.115 8.115 8.116 -0.001 RESID 6 (D): N 118.996 118.996 125.285 -6.289 RESID 6 (D): HA 4.649 4.649 4.786 -0.137 RESID 6 (D): C 175.903 175.903 176.456 -0.553 RESID 6 (D): CA 54.045 54.045 54.108 -0.063 RESID 6 (D): CB 39.344 39.344 42.665 -3.321 RESID 6 (D): H 8.166 8.166 8.496 -0.330 RESID 7 (F): N 119.750 119.750 119.086 0.664 RESID 7 (F): HA 4.550 4.550 4.855 -0.305 RESID 7 (F): C 175.919 175.919 175.677 0.242 RESID 7 (F): CA 58.932 58.932 56.898 2.034 RESID 7 (F): CB 39.180 39.180 39.639 -0.459 RESID 7 (F): H 8.151 8.151 7.898 0.253 RESID 8 (D): N 118.526 118.526 119.543 -1.017 RESID 8 (D): HA 4.498 4.498 4.312 0.186 RESID 8 (D): C 175.787 175.787 174.716 1.071 RESID 8 (D): CA 54.635 54.635 54.963 -0.328 RESID 8 (D): CB 39.203 39.203 39.947 -0.744 RESID 8 (D): H 8.161 8.161 8.652 -0.491 RESID 9 (N): N 117.291 117.291 117.393 -0.102 RESID 9 (N): HA 4.571 4.571 4.682 -0.111 RESID 9 (N): C 175.142 175.142 173.251 1.891 RESID 9 (N): CA 53.934 53.934 52.738 1.196 RESID 9 (N): CB 38.792 38.792 38.785 0.007 RESID 9 (N): H 8.013 8.013 8.560 -0.547 RESID 10 (Y): N 119.112 119.112 118.051 1.061 RESID 10 (Y): HA 4.446 4.446 4.763 -0.317 RESID 10 (Y): C 175.513 175.513 175.566 -0.053 RESID 10 (Y): CA 58.974 58.974 57.537 1.437 RESID 10 (Y): CB 38.883 38.883 40.252 -1.369 RESID 10 (Y): H 7.848 7.848 7.702 0.146 RESID 11 (Y): N 119.438 119.438 123.800 -4.362 RESID 11 (Y): HA 4.507 4.507 4.493 0.014 RESID 11 (Y): C 175.939 175.939 176.807 -0.868 RESID 11 (Y): CA 58.297 58.297 59.013 -0.716 RESID 11 (Y): CB 38.967 38.967 39.178 -0.211 RESID 11 (Y): H 7.849 7.849 8.898 -1.049 RESID 12 (G): N 109.685 109.685 106.720 2.965 RESID 12 (G): C 174.099 174.099 173.369 0.730 RESID 12 (G): CA 45.545 45.545 44.439 1.106 RESID 12 (G): H 7.792 7.792 8.037 -0.246 RESID 13 (A): N 123.072 123.072 127.196 -4.124 RESID 13 (A): HA 4.275 4.275 4.634 -0.359 RESID 13 (A): C 177.669 177.669 176.958 0.711 RESID 13 (A): CA 52.970 52.970 51.376 1.594 RESID 13 (A): CB 19.290 19.290 18.580 0.710 RESID 13 (A): H 7.880 7.880 8.380 -0.500 RESID 14 (D): N 117.540 117.540 120.975 -3.435 RESID 14 (D): HA 4.649 4.649 4.681 -0.032 RESID 14 (D): C 175.649 175.649 175.890 -0.241 RESID 14 (D): CA 53.964 53.964 53.118 0.846 RESID 14 (D): CB 39.683 39.683 40.678 -0.995 RESID 14 (D): H 8.281 8.281 7.942 0.339 RESID 15 (N): N 118.400 118.400 118.042 0.358 RESID 15 (N): HA 4.686 4.686 4.675 0.011 RESID 15 (N): C 175.351 175.351 176.395 -1.044 RESID 15 (N): CA 53.608 53.608 53.764 -0.156 RESID 15 (N): CB 38.942 38.942 38.113 0.829 RESID 15 (N): H 8.137 8.137 8.314 -0.177 RESID 16 (Q): N 120.072 120.072 119.855 0.217 RESID 16 (Q): HA 4.360 4.360 3.977 0.383 RESID 16 (Q): C 176.206 176.206 176.159 0.047 RESID 16 (Q): CA 56.402 56.402 57.038 -0.636 RESID 16 (Q): CB 29.169 29.169 28.323 0.846 RESID 16 (Q): H 8.284 8.284 8.377 -0.093 RESID 17 (S): N 116.112 116.112 114.614 1.498 RESID 17 (S): HA 4.440 4.440 4.072 0.368 RESID 17 (S): C 174.568 174.568 174.003 0.565 RESID 17 (S): CA 58.911 58.911 58.356 0.555 RESID 17 (S): CB 63.897 63.897 62.556 1.341 RESID 17 (S): H 8.211 8.211 8.140 0.071 RESID 18 (E): N 121.378 121.378 118.347 3.031 RESID 18 (E): HA 4.379 4.379 3.929 0.450 RESID 18 (E): C 175.934 175.934 175.935 -0.001 RESID 18 (E): CA 56.406 56.406 59.146 -2.740 RESID 18 (E): CB 29.133 29.133 30.148 -1.015 RESID 18 (E): H 8.262 8.262 8.166 0.096 RESID 19 (C): N 119.418 119.418 118.273 1.145 RESID 19 (C): HA 4.444 4.444 4.118 0.326 RESID 19 (C): C 174.568 174.568 175.115 -0.547 RESID 19 (C): CA 58.839 58.839 59.788 -0.949 RESID 19 (C): CB 27.973 27.973 28.274 -0.301 RESID 19 (C): H 8.182 8.182 8.571 -0.389 RESID 20 (E): N 122.737 122.737 121.057 1.680 RESID 20 (E): HA 4.307 4.307 4.094 0.213 RESID 20 (E): C 176.083 176.083 175.169 0.914 RESID 20 (E): CA 56.540 56.540 59.071 -2.531 RESID 20 (E): CB 28.866 28.866 29.118 -0.252 RESID 20 (E): H 8.303 8.303 9.095 -0.792 RESID 21 (Y): N 119.549 119.549 115.875 3.674 RESID 21 (Y): HA 4.474 4.474 4.768 -0.294 RESID 21 (Y): C 175.826 175.826 174.857 0.969 RESID 21 (Y): CA 58.671 58.671 59.807 -1.136 RESID 21 (Y): CB 38.589 38.589 39.432 -0.843 RESID 21 (Y): H 7.888 7.888 7.920 -0.032 RESID 22 (T): N 112.218 112.218 113.430 -1.212 RESID 22 (T): HA 4.163 4.163 3.834 0.329 RESID 22 (T): C 174.737 174.737 174.351 0.386 RESID 22 (T): CA 62.778 62.778 63.577 -0.799 RESID 22 (T): CB 69.531 69.531 68.819 0.713 RESID 22 (T): H 7.683 7.683 7.696 -0.013 RESID 23 (D): N 121.090 121.090 118.920 2.170 RESID 23 (D): HA 4.711 4.711 4.704 0.007 RESID 23 (D): C 176.279 176.279 176.995 -0.716 RESID 23 (D): CA 54.110 54.110 53.180 0.930 RESID 23 (D): CB 39.338 39.338 40.946 -1.608 RESID 23 (D): H 8.059 8.059 8.106 -0.047 RESID 24 (W): N 121.546 121.546 120.914 0.632 RESID 24 (W): HA 4.486 4.486 4.509 -0.023 RESID 24 (W): C 177.051 177.051 176.130 0.921 RESID 24 (W): CA 58.828 58.828 56.145 2.683 RESID 24 (W): CB 29.068 29.068 28.390 0.678 RESID 24 (W): H 7.888 7.888 7.654 0.234 RESID 25 (K): N 120.106 120.106 119.775 0.331 RESID 25 (K): HA 3.990 3.990 3.902 0.088 RESID 25 (K): C 176.764 176.764 175.397 1.367 RESID 25 (K): CA 57.722 57.722 57.498 0.224 RESID 25 (K): CB 32.301 32.301 30.358 1.943 RESID 25 (K): H 7.620 7.620 7.826 -0.206 RESID 26 (S): N 114.114 114.114 118.913 -4.799 RESID 26 (S): HA 4.471 4.471 4.472 -0.001 RESID 26 (S): C 175.124 175.124 173.109 2.015 RESID 26 (S): CA 58.757 58.757 57.529 1.228 RESID 26 (S): CB 63.812 63.812 63.870 -0.058 RESID 26 (S): H 7.796 7.796 8.575 -0.779 RESID 27 (S): N 116.655 116.655 114.886 1.769 RESID 27 (S): HA 4.386 4.386 4.197 0.189 RESID 27 (S): C 175.505 175.505 175.363 0.142 RESID 27 (S): CA 59.611 59.611 59.102 0.509 RESID 27 (S): CB 64.117 64.117 62.411 1.706 RESID 27 (S): H 8.046 8.046 8.447 -0.401 RESID 28 (G): N 111.049 111.049 106.415 4.634 RESID 28 (G): C 174.495 174.495 174.227 0.268 RESID 28 (G): CA 46.121 46.121 45.384 0.737 RESID 28 (G): H 8.304 8.304 8.434 -0.130 RESID 29 (A): N 121.693 121.693 119.811 1.882 RESID 29 (A): HA 4.349 4.349 3.904 0.445 RESID 29 (A): C 177.695 177.695 177.041 0.654 RESID 29 (A): CA 53.111 53.111 53.217 -0.106 RESID 29 (A): CB 19.964 19.964 17.907 2.057 RESID 29 (A): H 7.941 7.941 7.555 0.386 RESID 30 (L): N 117.996 117.996 118.233 -0.237 RESID 30 (L): HA 4.182 4.182 4.541 -0.359 RESID 30 (L): C 177.484 177.484 176.538 0.946 RESID 30 (L): CA 57.970 57.970 55.030 2.940 RESID 30 (L): CB 42.422 42.422 43.432 -1.010 RESID 30 (L): H 7.968 7.968 8.016 -0.048 RESID 31 (I): N 117.106 117.106 118.451 -1.345 RESID 31 (I): HA 3.939 3.939 4.184 -0.245 RESID 31 (I): C 174.998 174.998 174.885 0.113 RESID 31 (I): CA 65.922 65.922 62.753 3.169 RESID 31 (I): CB 35.108 35.108 36.951 -1.843 RESID 31 (I): H 8.027 8.027 8.111 -0.084 RESID 32 (P): HA 4.284 4.284 4.382 -0.098 RESID 32 (P): C 178.663 178.663 178.077 0.586 RESID 32 (P): CA 65.993 65.993 66.161 -0.168 RESID 32 (P): CB 31.056 31.056 31.285 -0.229 RESID 33 (A): N 119.031 119.031 118.967 0.064 RESID 33 (A): HA 4.166 4.166 4.088 0.078 RESID 33 (A): C 178.942 178.942 179.175 -0.233 RESID 33 (A): CA 55.540 55.540 54.516 1.024 RESID 33 (A): CB 18.485 18.485 18.172 0.313 RESID 33 (A): H 7.580 7.580 8.576 -0.996 RESID 34 (I): N 117.923 117.923 117.270 0.653 RESID 34 (I): HA 3.699 3.699 3.911 -0.212 RESID 34 (I): C 177.833 177.833 177.381 0.452 RESID 34 (I): CA 65.112 65.112 63.136 1.976 RESID 34 (I): CB 37.351 37.351 37.867 -0.516 RESID 34 (I): H 8.234 8.234 7.393 0.841 RESID 35 (Y): N 118.746 118.746 120.125 -1.379 RESID 35 (Y): HA 4.115 4.115 4.158 -0.043 RESID 35 (Y): C 178.044 178.044 178.294 -0.250 RESID 35 (Y): CA 61.758 61.758 62.321 -0.563 RESID 35 (Y): CB 38.015 38.015 38.629 -0.614 RESID 35 (Y): H 8.355 8.355 7.910 0.445 RESID 36 (M): N 117.813 117.813 117.856 -0.043 RESID 36 (M): HA 4.281 4.281 4.271 0.010 RESID 36 (M): C 178.139 178.139 177.883 0.256 RESID 36 (M): CA 58.482 58.482 58.714 -0.232 RESID 36 (M): CB 31.716 31.716 32.031 -0.315 RESID 36 (M): H 8.107 8.107 8.848 -0.741 RESID 37 (L): N 120.311 120.311 120.901 -0.590 RESID 37 (L): HA 4.075 4.075 4.229 -0.154 RESID 37 (L): C 178.399 178.399 177.480 0.919 RESID 37 (L): CA 58.470 58.470 57.836 0.634 RESID 37 (L): CB 41.953 41.953 42.012 -0.059 RESID 37 (L): H 8.229 8.229 7.731 0.498 RESID 38 (V): N 118.080 118.080 116.442 1.638 RESID 38 (V): HA 3.525 3.525 4.082 -0.557 RESID 38 (V): C 178.139 178.139 176.038 2.101 RESID 38 (V): CA 67.152 67.152 62.207 4.945 RESID 38 (V): CB 31.450 31.450 31.122 0.328 RESID 38 (V): H 8.363 8.363 7.587 0.776 RESID 39 (F): N 120.151 120.151 122.069 -1.918 RESID 39 (F): HA 4.223 4.223 4.563 -0.340 RESID 39 (F): C 178.544 178.544 176.770 1.774 RESID 39 (F): CA 61.326 61.326 61.174 0.152 RESID 39 (F): CB 38.916 38.916 41.141 -2.225 RESID 39 (F): H 8.306 8.306 7.687 0.619 RESID 40 (L): N 121.004 121.004 118.219 2.785 RESID 40 (L): HA 4.023 4.023 4.075 -0.052 RESID 40 (L): C 179.704 179.704 176.964 2.740 RESID 40 (L): CA 57.938 57.938 57.080 0.858 RESID 40 (L): CB 42.292 42.292 41.276 1.016 RESID 40 (L): H 8.567 8.567 7.843 0.724 RESID 41 (L): N 119.593 119.593 115.734 3.859 RESID 41 (L): HA 4.061 4.061 4.421 -0.360 RESID 41 (L): C 178.966 178.966 176.950 2.016 RESID 41 (L): CA 57.696 57.696 54.406 3.290 RESID 41 (L): CB 41.792 41.792 41.943 -0.151 RESID 41 (L): H 8.503 8.503 7.859 0.644 RESID 42 (G): N 105.838 105.838 105.024 0.814 RESID 42 (G): C 175.587 175.587 174.363 1.224 RESID 42 (G): CA 46.570 46.570 45.880 0.690 RESID 42 (G): H 8.355 8.355 8.104 0.251 RESID 43 (T): N 112.333 112.333 114.728 -2.395 RESID 43 (T): HA 4.290 4.290 4.306 -0.016 RESID 43 (T): C 175.765 175.765 174.535 1.230 RESID 43 (T): CA 63.680 63.680 63.178 0.502 RESID 43 (T): CB 69.626 69.626 69.127 0.499 RESID 43 (T): H 7.895 7.895 7.786 0.109 RESID 44 (T): N 112.041 112.041 113.571 -1.530 RESID 44 (T): HA 4.388 4.388 4.652 -0.264 RESID 44 (T): C 175.555 175.555 175.016 0.539 RESID 44 (T): CA 62.732 62.732 61.659 1.073 RESID 44 (T): CB 70.240 70.240 69.808 0.432 RESID 44 (T): H 7.684 7.684 7.601 0.083 RESID 45 (G): N 109.756 109.756 109.283 0.473 RESID 45 (G): C 174.948 174.948 173.303 1.645 RESID 45 (G): CA 46.352 46.352 45.303 1.049 RESID 45 (G): H 8.058 8.058 8.299 -0.241 RESID 46 (N): N 117.561 117.561 118.394 -0.833 RESID 46 (N): HA 4.845 4.845 4.513 0.332 RESID 46 (N): C 175.853 175.853 175.026 0.827 RESID 46 (N): CA 54.092 54.092 53.905 0.187 RESID 46 (N): CB 39.513 39.513 38.451 1.062 RESID 46 (N): H 8.202 8.202 8.478 -0.276 RESID 47 (G): N 108.715 108.715 109.339 -0.624 RESID 47 (G): C 174.431 174.431 173.505 0.926 RESID 47 (G): CA 47.161 47.161 45.188 1.973 RESID 47 (G): H 8.600 8.600 8.313 0.287 RESID 48 (L): N 120.089 120.089 120.633 -0.544 RESID 48 (L): HA 4.319 4.319 4.757 -0.438 RESID 48 (L): C 179.243 179.243 178.010 1.233 RESID 48 (L): CA 57.316 57.316 55.211 2.105 RESID 48 (L): CB 41.838 41.838 43.451 -1.613 RESID 48 (L): H 8.003 8.003 7.871 0.132 RESID 49 (V): N 120.573 120.573 120.772 -0.199 RESID 49 (V): HA 3.821 3.821 3.958 -0.137 RESID 49 (V): C 177.520 177.520 176.416 1.104 RESID 49 (V): CA 66.062 66.062 65.129 0.933 RESID 49 (V): CB 31.488 31.488 31.752 -0.263 RESID 49 (V): H 7.910 7.910 8.070 -0.160 RESID 50 (L): N 119.718 119.718 115.175 4.543 RESID 50 (L): HA 4.027 4.027 4.663 -0.636 RESID 50 (L): C 178.169 178.169 177.503 0.666 RESID 50 (L): CA 58.052 58.052 55.105 2.947 RESID 50 (L): CB 41.741 41.741 40.283 1.458 RESID 50 (L): H 7.860 7.860 7.811 0.049 RESID 51 (W): N 118.071 118.071 122.574 -4.503 RESID 51 (W): HA 4.542 4.542 4.801 -0.259 RESID 51 (W): C 177.296 177.296 177.085 0.211 RESID 51 (W): CA 59.918 59.918 59.529 0.389 RESID 51 (W): CB 29.975 29.975 29.562 0.413 RESID 51 (W): H 8.109 8.109 7.885 0.224 RESID 52 (T): N 113.243 113.243 115.870 -2.627 RESID 52 (T): HA 3.773 3.773 3.714 0.059 RESID 52 (T): C 176.402 176.402 176.081 0.321 RESID 52 (T): CA 66.690 66.690 65.130 1.560 RESID 52 (T): CB 68.921 68.921 68.314 0.606 RESID 52 (T): H 8.072 8.072 7.813 0.259 RESID 53 (V): N 120.307 120.307 120.932 -0.625 RESID 53 (V): HA 3.663 3.663 3.775 -0.112 RESID 53 (V): C 177.362 177.362 177.149 0.213 RESID 53 (V): CA 66.292 66.292 65.087 1.205 RESID 53 (V): CB 31.717 31.717 31.532 0.185 RESID 53 (V): H 8.006 8.006 7.549 0.457 RESID 54 (F): N 119.041 119.041 120.297 -1.256 RESID 54 (F): HA 4.228 4.228 3.976 0.252 RESID 54 (F): C 177.476 177.476 176.298 1.178 RESID 54 (F): CA 60.892 60.892 61.180 -0.288 RESID 54 (F): CB 38.596 38.596 38.671 -0.075 RESID 54 (F): H 8.143 8.143 7.379 0.764 RESID 55 (R): N 117.543 117.543 118.567 -1.024 RESID 55 (R): HA 3.863 3.863 2.705 1.158 RESID 55 (R): C 177.832 177.832 178.227 -0.395 RESID 55 (R): CA 57.706 57.706 58.360 -0.654 RESID 55 (R): CB 29.476 29.476 29.482 -0.006 RESID 55 (R): H 8.112 8.112 6.925 1.187 RESID 56 (K): N 118.390 118.390 118.751 -0.361 RESID 56 (K): HA 4.163 4.163 3.907 0.256 RESID 56 (K): C 177.400 177.400 179.073 -1.673 RESID 56 (K): CA 57.710 57.710 58.813 -1.103 RESID 56 (K): CB 32.779 32.779 31.844 0.935 RESID 56 (K): H 7.789 7.789 7.364 0.425 RESID 57 (K): N 118.190 118.190 117.467 0.723 RESID 57 (K): HA 4.259 4.259 4.375 -0.116 RESID 57 (K): C 176.791 176.791 177.375 -0.584 RESID 57 (K): CA 56.425 56.425 56.097 0.328 RESID 57 (K): CB 32.823 32.823 30.988 1.835 RESID 57 (K): H 7.821 7.821 7.635 0.186 RESID 58 (G): N 107.289 107.289 107.558 -0.269 RESID 58 (G): C 173.607 173.607 175.348 -1.741 RESID 58 (G): CA 45.474 45.474 46.267 -0.793 RESID 58 (G): H 7.927 7.927 8.004 -0.077 RESID 59 (H): N 116.847 116.847 118.950 -2.103 RESID 59 (H): HA 4.693 4.693 4.363 0.330 RESID 59 (H): C 174.153 174.153 175.798 -1.645 RESID 59 (H): CA 55.158 55.158 57.145 -1.987 RESID 59 (H): CB 28.915 28.915 30.347 -1.432 RESID 59 (H): H 8.120 8.120 8.139 -0.019 RESID 60 (H): N 118.028 118.028 116.449 1.579 RESID 60 (H): HA 4.692 4.692 4.119 0.573 RESID 60 (H): C 173.987 173.987 175.103 -1.116 RESID 60 (H): CA 55.508 55.508 57.845 -2.337 RESID 60 (H): CB 28.825 28.825 29.434 -0.609 RESID 60 (H): H 8.328 8.328 8.496 -0.168 RESID 61 (H): N 118.101 118.101 116.371 1.730 RESID 61 (H): HA 4.690 4.690 3.996 0.694 RESID 61 (H): C 174.032 174.032 173.921 0.111 RESID 61 (H): CA 55.718 55.718 56.511 -0.793 RESID 61 (H): CB 28.895 28.895 28.884 0.011 RESID 61 (H): H 8.351 8.351 8.143 0.208 RESID 62 (H): N 118.704 118.704 116.080 2.624 RESID 62 (H): HA 4.701 4.701 4.390 0.311 RESID 62 (H): C 173.803 173.803 175.373 -1.570 RESID 62 (H): CA 55.604 55.604 56.341 -0.737 RESID 62 (H): CB 29.163 29.163 30.129 -0.966 RESID 62 (H): H 8.381 8.381 7.267 1.114 RESID 63 (H): N 118.853 118.853 120.613 -1.760 RESID 63 (H): HA 4.681 4.681 4.278 0.403 RESID 63 (H): C 173.576 173.576 174.921 -1.345 RESID 63 (H): CA 55.698 55.698 57.791 -2.093 RESID 63 (H): CB 29.133 29.133 28.129 1.004 RESID 63 (H): H 8.299 8.299 9.044 -0.745 N HA C CA CB H RESID 3 (E): -0.685 0.048 0.263 -0.373 -0.865 0.083 RESID 4 (G): -1.899 ----- 0.622 1.072 ----- -0.277 RESID 5 (G): 0.188 ----- -0.258 0.693 ----- -0.001 RESID 6 (D): -6.289 -0.137 -0.553 -0.063 -3.321 -0.330 RESID 7 (F): 0.664 -0.305 0.242 2.034 -0.459 0.253 RESID 8 (D): -1.017 0.186 1.071 -0.328 -0.744 -0.491 RESID 9 (N): -0.102 -0.111 1.891 1.196 0.007 -0.547 RESID 10 (Y): 1.061 -0.317 -0.053 1.437 -1.369 0.146 RESID 11 (Y): -4.362 0.014 -0.868 -0.716 -0.211 -1.049 RESID 12 (G): 2.965 ----- 0.730 1.106 ----- -0.246 RESID 13 (A): -4.124 -0.359 0.711 1.594 0.710 -0.500 RESID 14 (D): -3.435 -0.032 -0.241 0.846 -0.995 0.339 RESID 15 (N): 0.358 0.011 -1.044 -0.156 0.829 -0.177 RESID 16 (Q): 0.217 0.383 0.047 -0.636 0.846 -0.093 RESID 17 (S): 1.498 0.368 0.565 0.555 1.341 0.071 RESID 18 (E): 3.031 0.450 -0.001 -2.740 -1.015 0.096 RESID 19 (C): 1.145 0.326 -0.547 -0.949 -0.301 -0.389 RESID 20 (E): 1.680 0.213 0.914 -2.531 -0.252 -0.792 RESID 21 (Y): 3.674 -0.294 0.969 -1.136 -0.843 -0.032 RESID 22 (T): -1.212 0.329 0.386 -0.799 0.713 -0.013 RESID 23 (D): 2.170 0.007 -0.716 0.930 -1.608 -0.047 RESID 24 (W): 0.632 -0.023 0.921 2.683 0.678 0.234 RESID 25 (K): 0.331 0.088 1.367 0.224 1.943 -0.206 RESID 26 (S): -4.799 -0.001 2.015 1.228 -0.058 -0.779 RESID 27 (S): 1.769 0.189 0.142 0.509 1.706 -0.401 RESID 28 (G): 4.634 ----- 0.268 0.737 ----- -0.130 RESID 29 (A): 1.882 0.445 0.654 -0.106 2.057 0.386 RESID 30 (L): -0.237 -0.359 0.946 2.940 -1.010 -0.048 RESID 31 (I): -1.345 -0.245 0.113 3.169 -1.843 -0.084 RESID 32 (P): ----- -0.098 0.586 -0.168 -0.229 ----- RESID 33 (A): 0.064 0.078 -0.233 1.024 0.313 -0.996 RESID 34 (I): 0.653 -0.212 0.452 1.976 -0.516 0.841 RESID 35 (Y): -1.379 -0.043 -0.250 -0.563 -0.614 0.445 RESID 36 (M): -0.043 0.010 0.256 -0.232 -0.315 -0.741 RESID 37 (L): -0.590 -0.154 0.919 0.634 -0.059 0.498 RESID 38 (V): 1.638 -0.557 2.101 4.945 0.328 0.776 RESID 39 (F): -1.918 -0.340 1.774 0.152 -2.225 0.619 RESID 40 (L): 2.785 -0.052 2.740 0.858 1.016 0.724 RESID 41 (L): 3.859 -0.360 2.016 3.290 -0.151 0.644 RESID 42 (G): 0.814 ----- 1.224 0.690 ----- 0.251 RESID 43 (T): -2.395 -0.016 1.230 0.502 0.499 0.109 RESID 44 (T): -1.530 -0.264 0.539 1.073 0.432 0.083 RESID 45 (G): 0.473 ----- 1.645 1.049 ----- -0.241 RESID 46 (N): -0.833 0.332 0.827 0.187 1.062 -0.276 RESID 47 (G): -0.624 ----- 0.926 1.973 ----- 0.287 RESID 48 (L): -0.544 -0.438 1.233 2.105 -1.613 0.132 RESID 49 (V): -0.199 -0.137 1.104 0.933 -0.263 -0.160 RESID 50 (L): 4.543 -0.636 0.666 2.947 1.458 0.049 RESID 51 (W): -4.503 -0.259 0.211 0.389 0.413 0.224 RESID 52 (T): -2.627 0.059 0.321 1.560 0.606 0.259 RESID 53 (V): -0.625 -0.112 0.213 1.205 0.185 0.457 RESID 54 (F): -1.256 0.252 1.178 -0.288 -0.075 0.764 RESID 55 (R): -1.024 1.158 -0.395 -0.654 -0.006 1.187 RESID 56 (K): -0.361 0.256 -1.673 -1.103 0.935 0.425 RESID 57 (K): 0.723 -0.116 -0.584 0.328 1.835 0.186 RESID 58 (G): -0.269 ----- -1.741 -0.793 ----- -0.077 RESID 59 (H): -2.103 0.330 -1.645 -1.987 -1.432 -0.019 RESID 60 (H): 1.579 0.573 -1.116 -2.337 -0.609 -0.168 RESID 61 (H): 1.730 0.694 0.111 -0.793 0.011 0.208 RESID 62 (H): 2.624 0.311 -1.570 -0.737 -0.966 1.114 RESID 63 (H): -1.760 0.403 -1.345 -2.093 1.004 -0.745 DATA CS_STAT_INFO N RMS: 2.240 ppm Count: 61 Average Difference: 0.065 +/- 2.257 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 64 Average Difference: -0.033 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 62 Average Difference: -0.370 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.532 ppm Count: 62 Average Difference: -0.451 +/- 1.476 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 54 Average Difference: 0.063 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 61 Average Difference: -0.028 +/- 0.475 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.196 1.566 RESID 2 (E): HA 4.438 4.438 4.450 -0.012 RESID 2 (E): C 175.581 175.581 174.984 0.597 RESID 2 (E): CA 56.360 56.360 56.251 0.109 RESID 2 (E): CB 29.582 29.582 30.275 -0.693 RESID 2 (E): H 8.628 8.628 8.208 0.420 RESID 3 (E): N 121.071 121.071 121.120 -0.049 RESID 3 (E): HA 4.381 4.381 4.081 0.300 RESID 3 (E): C 176.457 176.457 176.157 0.300 RESID 3 (E): CA 56.348 56.348 56.548 -0.200 RESID 3 (E): CB 29.199 29.199 29.182 0.017 RESID 3 (E): H 8.393 8.393 8.964 -0.571 RESID 4 (G): N 109.717 109.717 109.131 0.586 RESID 4 (G): C 174.677 174.677 175.302 -0.625 RESID 4 (G): CA 45.641 45.641 44.887 0.754 RESID 4 (G): H 8.377 8.377 8.880 -0.503 RESID 5 (G): N 108.373 108.373 110.373 -2.000 RESID 5 (G): C 174.047 174.047 174.006 0.041 RESID 5 (G): CA 45.572 45.572 45.264 0.307 RESID 5 (G): H 8.115 8.115 8.064 0.051 RESID 6 (D): N 118.996 118.996 121.172 -2.176 RESID 6 (D): HA 4.649 4.649 4.619 0.030 RESID 6 (D): C 175.903 175.903 175.440 0.463 RESID 6 (D): CA 54.045 54.045 53.176 0.869 RESID 6 (D): CB 39.344 39.344 42.608 -3.264 RESID 6 (D): H 8.166 8.166 8.295 -0.129 RESID 7 (F): N 119.750 119.750 119.432 0.318 RESID 7 (F): HA 4.550 4.550 4.360 0.190 RESID 7 (F): C 175.919 175.919 174.072 1.847 RESID 7 (F): CA 58.932 58.932 58.475 0.457 RESID 7 (F): CB 39.180 39.180 39.121 0.059 RESID 7 (F): H 8.151 8.151 8.234 -0.083 RESID 8 (D): N 118.526 118.526 124.228 -5.702 RESID 8 (D): HA 4.498 4.498 4.613 -0.115 RESID 8 (D): C 175.787 175.787 175.132 0.655 RESID 8 (D): CA 54.635 54.635 53.661 0.974 RESID 8 (D): CB 39.203 39.203 41.067 -1.864 RESID 8 (D): H 8.161 8.161 8.148 0.013 RESID 9 (N): N 117.291 117.291 116.630 0.661 RESID 9 (N): HA 4.571 4.571 4.220 0.351 RESID 9 (N): C 175.142 175.142 174.621 0.521 RESID 9 (N): CA 53.934 53.934 53.392 0.542 RESID 9 (N): CB 38.792 38.792 37.965 0.827 RESID 9 (N): H 8.013 8.013 7.846 0.167 RESID 10 (Y): N 119.112 119.112 115.221 3.891 RESID 10 (Y): HA 4.446 4.446 4.164 0.282 RESID 10 (Y): C 175.513 175.513 175.622 -0.109 RESID 10 (Y): CA 58.974 58.974 58.856 0.118 RESID 10 (Y): CB 38.883 38.883 37.872 1.011 RESID 10 (Y): H 7.848 7.848 8.008 -0.160 RESID 11 (Y): N 119.438 119.438 118.546 0.892 RESID 11 (Y): HA 4.507 4.507 4.446 0.061 RESID 11 (Y): C 175.939 175.939 175.445 0.494 RESID 11 (Y): CA 58.297 58.297 58.083 0.214 RESID 11 (Y): CB 38.967 38.967 38.912 0.055 RESID 11 (Y): H 7.849 7.849 7.541 0.308 RESID 12 (G): N 109.685 109.685 108.237 1.448 RESID 12 (G): C 174.099 174.099 172.425 1.674 RESID 12 (G): CA 45.545 45.545 44.235 1.310 RESID 12 (G): H 7.792 7.792 7.930 -0.138 RESID 13 (A): N 123.072 123.072 122.604 0.468 RESID 13 (A): HA 4.275 4.275 4.131 0.144 RESID 13 (A): C 177.669 177.669 176.635 1.034 RESID 13 (A): CA 52.970 52.970 52.313 0.657 RESID 13 (A): CB 19.290 19.290 17.948 1.342 RESID 13 (A): H 7.880 7.880 8.007 -0.127 RESID 14 (D): N 117.540 117.540 121.463 -3.923 RESID 14 (D): HA 4.649 4.649 4.597 0.052 RESID 14 (D): C 175.649 175.649 175.817 -0.168 RESID 14 (D): CA 53.964 53.964 54.619 -0.655 RESID 14 (D): CB 39.683 39.683 39.482 0.201 RESID 14 (D): H 8.281 8.281 8.664 -0.383 RESID 15 (N): N 118.400 118.400 118.199 0.201 RESID 15 (N): HA 4.686 4.686 4.889 -0.203 RESID 15 (N): C 175.351 175.351 175.029 0.322 RESID 15 (N): CA 53.608 53.608 53.403 0.205 RESID 15 (N): CB 38.942 38.942 40.232 -1.290 RESID 15 (N): H 8.137 8.137 8.244 -0.107 RESID 16 (Q): N 120.072 120.072 119.307 0.765 RESID 16 (Q): HA 4.360 4.360 4.501 -0.141 RESID 16 (Q): C 176.206 176.206 174.954 1.252 RESID 16 (Q): CA 56.402 56.402 54.851 1.551 RESID 16 (Q): CB 29.169 29.169 26.317 2.852 RESID 16 (Q): H 8.284 8.284 8.328 -0.044 RESID 17 (S): N 116.112 116.112 117.685 -1.573 RESID 17 (S): HA 4.440 4.440 4.434 0.006 RESID 17 (S): C 174.568 174.568 173.807 0.761 RESID 17 (S): CA 58.911 58.911 59.873 -0.962 RESID 17 (S): CB 63.897 63.897 63.760 0.138 RESID 17 (S): H 8.211 8.211 7.976 0.235 RESID 18 (E): N 121.378 121.378 125.492 -4.114 RESID 18 (E): HA 4.379 4.379 4.656 -0.277 RESID 18 (E): C 175.934 175.934 176.376 -0.442 RESID 18 (E): CA 56.406 56.406 55.324 1.082 RESID 18 (E): CB 29.133 29.133 31.245 -2.112 RESID 18 (E): H 8.262 8.262 8.340 -0.078 RESID 19 (C): N 119.418 119.418 118.812 0.606 RESID 19 (C): HA 4.444 4.444 4.259 0.185 RESID 19 (C): C 174.568 174.568 175.644 -1.076 RESID 19 (C): CA 58.839 58.839 60.074 -1.235 RESID 19 (C): CB 27.973 27.973 27.374 0.599 RESID 19 (C): H 8.182 8.182 8.470 -0.288 RESID 20 (E): N 122.737 122.737 120.132 2.605 RESID 20 (E): HA 4.307 4.307 3.967 0.340 RESID 20 (E): C 176.083 176.083 174.723 1.360 RESID 20 (E): CA 56.540 56.540 55.500 1.040 RESID 20 (E): CB 28.866 28.866 29.869 -1.004 RESID 20 (E): H 8.303 8.303 8.239 0.064 RESID 21 (Y): N 119.549 119.549 112.063 7.486 RESID 21 (Y): HA 4.474 4.474 3.546 0.928 RESID 21 (Y): C 175.826 175.826 173.443 2.383 RESID 21 (Y): CA 58.671 58.671 58.006 0.665 RESID 21 (Y): CB 38.589 38.589 34.672 3.917 RESID 21 (Y): H 7.888 7.888 8.217 -0.329 RESID 22 (T): N 112.218 112.218 110.947 1.271 RESID 22 (T): HA 4.163 4.163 3.729 0.434 RESID 22 (T): C 174.737 174.737 173.728 1.009 RESID 22 (T): CA 62.778 62.778 62.234 0.544 RESID 22 (T): CB 69.531 69.531 69.547 -0.016 RESID 22 (T): H 7.683 7.683 7.159 0.524 RESID 23 (D): N 121.090 121.090 120.545 0.545 RESID 23 (D): HA 4.711 4.711 4.655 0.056 RESID 23 (D): C 176.279 176.279 177.898 -1.619 RESID 23 (D): CA 54.110 54.110 52.659 1.451 RESID 23 (D): CB 39.338 39.338 39.726 -0.388 RESID 23 (D): H 8.059 8.059 7.806 0.253 RESID 24 (W): N 121.546 121.546 119.490 2.056 RESID 24 (W): HA 4.486 4.486 4.548 -0.062 RESID 24 (W): C 177.051 177.051 176.063 0.988 RESID 24 (W): CA 58.828 58.828 56.273 2.555 RESID 24 (W): CB 29.068 29.068 27.744 1.324 RESID 24 (W): H 7.888 7.888 7.501 0.387 RESID 25 (K): N 120.106 120.106 115.287 4.819 RESID 25 (K): HA 3.990 3.990 4.524 -0.534 RESID 25 (K): C 176.764 176.764 174.912 1.852 RESID 25 (K): CA 57.722 57.722 56.277 1.445 RESID 25 (K): CB 32.301 32.301 31.581 0.720 RESID 25 (K): H 7.620 7.620 7.605 0.015 RESID 26 (S): N 114.114 114.114 116.020 -1.906 RESID 26 (S): HA 4.471 4.471 4.592 -0.121 RESID 26 (S): C 175.124 175.124 174.088 1.036 RESID 26 (S): CA 58.757 58.757 58.689 0.068 RESID 26 (S): CB 63.812 63.812 64.071 -0.259 RESID 26 (S): H 7.796 7.796 7.913 -0.117 RESID 27 (S): N 116.655 116.655 117.661 -1.006 RESID 27 (S): HA 4.386 4.386 4.131 0.255 RESID 27 (S): C 175.505 175.505 174.467 1.038 RESID 27 (S): CA 59.611 59.611 59.251 0.360 RESID 27 (S): CB 64.117 64.117 62.010 2.107 RESID 27 (S): H 8.046 8.046 8.845 -0.799 RESID 28 (G): N 111.049 111.049 106.520 4.529 RESID 28 (G): C 174.495 174.495 174.129 0.366 RESID 28 (G): CA 46.121 46.121 45.519 0.602 RESID 28 (G): H 8.304 8.304 8.032 0.272 RESID 29 (A): N 121.693 121.693 119.883 1.810 RESID 29 (A): HA 4.349 4.349 4.023 0.326 RESID 29 (A): C 177.695 177.695 176.805 0.890 RESID 29 (A): CA 53.111 53.111 53.280 -0.169 RESID 29 (A): CB 19.964 19.964 17.783 2.181 RESID 29 (A): H 7.941 7.941 8.002 -0.061 RESID 30 (L): N 117.996 117.996 117.987 0.009 RESID 30 (L): HA 4.182 4.182 4.332 -0.150 RESID 30 (L): C 177.484 177.484 177.696 -0.212 RESID 30 (L): CA 57.970 57.970 55.794 2.176 RESID 30 (L): CB 42.422 42.422 43.427 -1.005 RESID 30 (L): H 7.968 7.968 7.827 0.141 RESID 31 (I): N 117.106 117.106 121.014 -3.908 RESID 31 (I): HA 3.939 3.939 4.294 -0.355 RESID 31 (I): C 174.998 174.998 175.405 -0.407 RESID 31 (I): CA 65.922 65.922 63.433 2.489 RESID 31 (I): CB 35.108 35.108 35.806 -0.698 RESID 31 (I): H 8.027 8.027 8.165 -0.138 RESID 32 (P): HA 4.284 4.284 4.365 -0.081 RESID 32 (P): C 178.663 178.663 178.073 0.590 RESID 32 (P): CA 65.993 65.993 66.055 -0.062 RESID 32 (P): CB 31.056 31.056 30.865 0.191 RESID 33 (A): N 119.031 119.031 117.613 1.418 RESID 33 (A): HA 4.166 4.166 4.146 0.020 RESID 33 (A): C 178.942 178.942 178.400 0.542 RESID 33 (A): CA 55.540 55.540 54.305 1.235 RESID 33 (A): CB 18.485 18.485 18.074 0.411 RESID 33 (A): H 7.580 7.580 8.450 -0.870 RESID 34 (I): N 117.923 117.923 116.348 1.575 RESID 34 (I): HA 3.699 3.699 4.075 -0.376 RESID 34 (I): C 177.833 177.833 176.372 1.461 RESID 34 (I): CA 65.112 65.112 62.630 2.482 RESID 34 (I): CB 37.351 37.351 38.962 -1.611 RESID 34 (I): H 8.234 8.234 7.652 0.582 RESID 35 (Y): N 118.746 118.746 120.779 -2.033 RESID 35 (Y): HA 4.115 4.115 4.356 -0.241 RESID 35 (Y): C 178.044 178.044 177.546 0.498 RESID 35 (Y): CA 61.758 61.758 62.026 -0.268 RESID 35 (Y): CB 38.015 38.015 39.361 -1.346 RESID 35 (Y): H 8.355 8.355 7.824 0.531 RESID 36 (M): N 117.813 117.813 118.116 -0.303 RESID 36 (M): HA 4.281 4.281 4.549 -0.268 RESID 36 (M): C 178.139 178.139 177.618 0.521 RESID 36 (M): CA 58.482 58.482 58.909 -0.427 RESID 36 (M): CB 31.716 31.716 32.853 -1.137 RESID 36 (M): H 8.107 8.107 8.599 -0.492 RESID 37 (L): N 120.311 120.311 118.556 1.755 RESID 37 (L): HA 4.075 4.075 4.233 -0.158 RESID 37 (L): C 178.399 178.399 177.177 1.222 RESID 37 (L): CA 58.470 58.470 56.742 1.728 RESID 37 (L): CB 41.953 41.953 40.231 1.722 RESID 37 (L): H 8.229 8.229 8.300 -0.071 RESID 38 (V): N 118.080 118.080 117.403 0.677 RESID 38 (V): HA 3.525 3.525 4.008 -0.483 RESID 38 (V): C 178.139 178.139 177.016 1.123 RESID 38 (V): CA 67.152 67.152 63.909 3.243 RESID 38 (V): CB 31.450 31.450 33.078 -1.628 RESID 38 (V): H 8.363 8.363 7.407 0.956 RESID 39 (F): N 120.151 120.151 121.197 -1.046 RESID 39 (F): HA 4.223 4.223 4.406 -0.183 RESID 39 (F): C 178.544 178.544 177.146 1.398 RESID 39 (F): CA 61.326 61.326 62.537 -1.211 RESID 39 (F): CB 38.916 38.916 39.221 -0.305 RESID 39 (F): H 8.306 8.306 7.417 0.889 RESID 40 (L): N 121.004 121.004 116.785 4.219 RESID 40 (L): HA 4.023 4.023 4.315 -0.292 RESID 40 (L): C 179.704 179.704 178.470 1.234 RESID 40 (L): CA 57.938 57.938 57.169 0.769 RESID 40 (L): CB 42.292 42.292 41.087 1.206 RESID 40 (L): H 8.567 8.567 7.696 0.871 RESID 41 (L): N 119.593 119.593 120.977 -1.384 RESID 41 (L): HA 4.061 4.061 4.228 -0.167 RESID 41 (L): C 178.966 178.966 178.729 0.237 RESID 41 (L): CA 57.696 57.696 56.833 0.863 RESID 41 (L): CB 41.792 41.792 41.471 0.321 RESID 41 (L): H 8.503 8.503 7.579 0.924 RESID 42 (G): N 105.838 105.838 106.103 -0.265 RESID 42 (G): C 175.587 175.587 175.350 0.237 RESID 42 (G): CA 46.570 46.570 47.018 -0.448 RESID 42 (G): H 8.355 8.355 7.856 0.499 RESID 43 (T): N 112.333 112.333 112.367 -0.034 RESID 43 (T): HA 4.290 4.290 4.572 -0.282 RESID 43 (T): C 175.765 175.765 173.803 1.962 RESID 43 (T): CA 63.680 63.680 61.619 2.061 RESID 43 (T): CB 69.626 69.626 69.614 0.012 RESID 43 (T): H 7.895 7.895 7.510 0.385 RESID 44 (T): N 112.041 112.041 117.143 -5.102 RESID 44 (T): HA 4.388 4.388 3.916 0.472 RESID 44 (T): C 175.555 175.555 174.850 0.705 RESID 44 (T): CA 62.732 62.732 65.600 -2.868 RESID 44 (T): CB 70.240 70.240 67.727 2.513 RESID 44 (T): H 7.684 7.684 8.472 -0.788 RESID 45 (G): N 109.756 109.756 110.299 -0.543 RESID 45 (G): C 174.948 174.948 173.261 1.687 RESID 45 (G): CA 46.352 46.352 44.577 1.775 RESID 45 (G): H 8.058 8.058 8.447 -0.389 RESID 46 (N): N 117.561 117.561 118.612 -1.051 RESID 46 (N): HA 4.845 4.845 4.829 0.016 RESID 46 (N): C 175.853 175.853 175.366 0.487 RESID 46 (N): CA 54.092 54.092 53.369 0.723 RESID 46 (N): CB 39.513 39.513 40.629 -1.116 RESID 46 (N): H 8.202 8.202 7.639 0.563 RESID 47 (G): N 108.715 108.715 110.994 -2.279 RESID 47 (G): C 174.431 174.431 174.694 -0.263 RESID 47 (G): CA 47.161 47.161 46.516 0.645 RESID 47 (G): H 8.600 8.600 8.845 -0.245 RESID 48 (L): N 120.089 120.089 120.506 -0.417 RESID 48 (L): HA 4.319 4.319 4.736 -0.417 RESID 48 (L): C 179.243 179.243 178.388 0.855 RESID 48 (L): CA 57.316 57.316 55.739 1.577 RESID 48 (L): CB 41.838 41.838 42.275 -0.437 RESID 48 (L): H 8.003 8.003 7.893 0.110 RESID 49 (V): N 120.573 120.573 119.674 0.899 RESID 49 (V): HA 3.821 3.821 3.973 -0.152 RESID 49 (V): C 177.520 177.520 177.508 0.012 RESID 49 (V): CA 66.062 66.062 65.836 0.226 RESID 49 (V): CB 31.488 31.488 31.480 0.008 RESID 49 (V): H 7.910 7.910 8.121 -0.211 RESID 50 (L): N 119.718 119.718 116.376 3.342 RESID 50 (L): HA 4.027 4.027 4.526 -0.499 RESID 50 (L): C 178.169 178.169 177.919 0.250 RESID 50 (L): CA 58.052 58.052 57.060 0.992 RESID 50 (L): CB 41.741 41.741 40.953 0.789 RESID 50 (L): H 7.860 7.860 7.887 -0.027 RESID 51 (W): N 118.071 118.071 121.910 -3.839 RESID 51 (W): HA 4.542 4.542 4.640 -0.098 RESID 51 (W): C 177.296 177.296 177.594 -0.298 RESID 51 (W): CA 59.918 59.918 59.844 0.074 RESID 51 (W): CB 29.975 29.975 29.511 0.464 RESID 51 (W): H 8.109 8.109 7.930 0.179 RESID 52 (T): N 113.243 113.243 115.947 -2.704 RESID 52 (T): HA 3.773 3.773 3.783 -0.010 RESID 52 (T): C 176.402 176.402 176.596 -0.194 RESID 52 (T): CA 66.690 66.690 66.100 0.591 RESID 52 (T): CB 68.921 68.921 68.321 0.600 RESID 52 (T): H 8.072 8.072 7.768 0.304 RESID 53 (V): N 120.307 120.307 120.525 -0.218 RESID 53 (V): HA 3.663 3.663 3.666 -0.003 RESID 53 (V): C 177.362 177.362 177.108 0.254 RESID 53 (V): CA 66.292 66.292 66.449 -0.157 RESID 53 (V): CB 31.717 31.717 31.149 0.568 RESID 53 (V): H 8.006 8.006 7.379 0.627 RESID 54 (F): N 119.041 119.041 119.250 -0.209 RESID 54 (F): HA 4.228 4.228 4.023 0.205 RESID 54 (F): C 177.476 177.476 175.932 1.544 RESID 54 (F): CA 60.892 60.892 60.435 0.457 RESID 54 (F): CB 38.596 38.596 38.771 -0.175 RESID 54 (F): H 8.143 8.143 7.872 0.271 RESID 55 (R): N 117.543 117.543 118.535 -0.992 RESID 55 (R): HA 3.863 3.863 3.010 0.853 RESID 55 (R): C 177.832 177.832 177.281 0.551 RESID 55 (R): CA 57.706 57.706 56.866 0.840 RESID 55 (R): CB 29.476 29.476 29.589 -0.113 RESID 55 (R): H 8.112 8.112 7.291 0.821 RESID 56 (K): N 118.390 118.390 117.662 0.728 RESID 56 (K): HA 4.163 4.163 4.049 0.114 RESID 56 (K): C 177.400 177.400 179.207 -1.807 RESID 56 (K): CA 57.710 57.710 58.417 -0.707 RESID 56 (K): CB 32.779 32.779 31.595 1.184 RESID 56 (K): H 7.789 7.789 7.809 -0.020 RESID 57 (K): N 118.190 118.190 120.267 -2.077 RESID 57 (K): HA 4.259 4.259 4.124 0.135 RESID 57 (K): C 176.791 176.791 176.238 0.553 RESID 57 (K): CA 56.425 56.425 56.311 0.114 RESID 57 (K): CB 32.823 32.823 30.283 2.540 RESID 57 (K): H 7.821 7.821 8.180 -0.359 RESID 58 (G): N 107.289 107.289 107.338 -0.049 RESID 58 (G): C 173.607 173.607 174.166 -0.559 RESID 58 (G): CA 45.474 45.474 45.214 0.260 RESID 58 (G): H 7.927 7.927 8.190 -0.263 RESID 59 (H): N 116.847 116.847 119.672 -2.825 RESID 59 (H): HA 4.693 4.693 4.598 0.095 RESID 59 (H): C 174.153 174.153 175.692 -1.539 RESID 59 (H): CA 55.158 55.158 56.296 -1.138 RESID 59 (H): CB 28.915 28.915 30.559 -1.644 RESID 59 (H): H 8.120 8.120 8.288 -0.168 RESID 60 (H): N 118.028 118.028 116.882 1.146 RESID 60 (H): HA 4.692 4.692 4.386 0.306 RESID 60 (H): C 173.987 173.987 173.919 0.068 RESID 60 (H): CA 55.508 55.508 57.005 -1.497 RESID 60 (H): CB 28.825 28.825 30.032 -1.207 RESID 60 (H): H 8.328 8.328 8.281 0.047 RESID 61 (H): N 118.101 118.101 116.630 1.471 RESID 61 (H): HA 4.690 4.690 4.578 0.112 RESID 61 (H): C 174.032 174.032 174.488 -0.456 RESID 61 (H): CA 55.718 55.718 55.119 0.599 RESID 61 (H): CB 28.895 28.895 31.619 -2.724 RESID 61 (H): H 8.351 8.351 7.344 1.007 RESID 62 (H): N 118.704 118.704 119.102 -0.398 RESID 62 (H): HA 4.701 4.701 4.510 0.191 RESID 62 (H): C 173.803 173.803 176.004 -2.201 RESID 62 (H): CA 55.604 55.604 57.115 -1.511 RESID 62 (H): CB 29.163 29.163 30.780 -1.617 RESID 62 (H): H 8.381 8.381 8.609 -0.228 RESID 63 (H): N 118.853 118.853 117.767 1.086 RESID 63 (H): HA 4.681 4.681 4.483 0.198 RESID 63 (H): C 173.576 173.576 175.647 -2.071 RESID 63 (H): CA 55.698 55.698 56.330 -0.632 RESID 63 (H): CB 29.133 29.133 30.428 -1.295 RESID 63 (H): H 8.299 8.299 8.765 -0.466 N HA C CA CB H RESID 3 (E): -0.049 0.300 0.300 -0.200 0.017 -0.571 RESID 4 (G): 0.586 ----- -0.625 0.754 ----- -0.503 RESID 5 (G): -2.000 ----- 0.041 0.307 ----- 0.051 RESID 6 (D): -2.176 0.030 0.463 0.869 -3.264 -0.129 RESID 7 (F): 0.318 0.190 1.847 0.457 0.059 -0.083 RESID 8 (D): -5.702 -0.115 0.655 0.974 -1.864 0.013 RESID 9 (N): 0.661 0.351 0.521 0.542 0.827 0.167 RESID 10 (Y): 3.891 0.282 -0.109 0.118 1.011 -0.160 RESID 11 (Y): 0.892 0.061 0.494 0.214 0.055 0.308 RESID 12 (G): 1.448 ----- 1.674 1.310 ----- -0.138 RESID 13 (A): 0.468 0.144 1.034 0.657 1.342 -0.127 RESID 14 (D): -3.923 0.052 -0.168 -0.655 0.201 -0.383 RESID 15 (N): 0.201 -0.203 0.322 0.205 -1.290 -0.107 RESID 16 (Q): 0.765 -0.141 1.252 1.551 2.852 -0.044 RESID 17 (S): -1.573 0.006 0.761 -0.962 0.138 0.235 RESID 18 (E): -4.114 -0.277 -0.442 1.082 -2.112 -0.078 RESID 19 (C): 0.606 0.185 -1.076 -1.235 0.599 -0.288 RESID 20 (E): 2.605 0.340 1.360 1.040 -1.004 0.064 RESID 21 (Y): 7.486 0.928 2.383 0.665 3.917 -0.329 RESID 22 (T): 1.271 0.434 1.009 0.544 -0.016 0.524 RESID 23 (D): 0.545 0.056 -1.619 1.451 -0.388 0.253 RESID 24 (W): 2.056 -0.062 0.988 2.555 1.324 0.387 RESID 25 (K): 4.819 -0.534 1.852 1.445 0.720 0.015 RESID 26 (S): -1.906 -0.121 1.036 0.068 -0.259 -0.117 RESID 27 (S): -1.006 0.255 1.038 0.360 2.107 -0.799 RESID 28 (G): 4.529 ----- 0.366 0.602 ----- 0.272 RESID 29 (A): 1.810 0.326 0.890 -0.169 2.181 -0.061 RESID 30 (L): 0.009 -0.150 -0.212 2.176 -1.005 0.141 RESID 31 (I): -3.908 -0.355 -0.407 2.489 -0.698 -0.138 RESID 32 (P): ----- -0.081 0.590 -0.062 0.191 ----- RESID 33 (A): 1.418 0.020 0.542 1.235 0.411 -0.870 RESID 34 (I): 1.575 -0.376 1.461 2.482 -1.611 0.582 RESID 35 (Y): -2.033 -0.241 0.498 -0.268 -1.346 0.531 RESID 36 (M): -0.303 -0.268 0.521 -0.427 -1.137 -0.492 RESID 37 (L): 1.755 -0.158 1.222 1.728 1.722 -0.071 RESID 38 (V): 0.677 -0.483 1.123 3.243 -1.628 0.956 RESID 39 (F): -1.046 -0.183 1.398 -1.211 -0.305 0.889 RESID 40 (L): 4.219 -0.292 1.234 0.769 1.206 0.871 RESID 41 (L): -1.384 -0.167 0.237 0.863 0.321 0.924 RESID 42 (G): -0.265 ----- 0.237 -0.448 ----- 0.499 RESID 43 (T): -0.034 -0.282 1.962 2.061 0.012 0.385 RESID 44 (T): -5.102 0.472 0.705 -2.868 2.513 -0.788 RESID 45 (G): -0.543 ----- 1.687 1.775 ----- -0.389 RESID 46 (N): -1.051 0.016 0.487 0.723 -1.116 0.563 RESID 47 (G): -2.279 ----- -0.263 0.645 ----- -0.245 RESID 48 (L): -0.417 -0.417 0.855 1.577 -0.437 0.110 RESID 49 (V): 0.899 -0.152 0.012 0.226 0.008 -0.211 RESID 50 (L): 3.342 -0.499 0.250 0.992 0.789 -0.027 RESID 51 (W): -3.839 -0.098 -0.298 0.074 0.464 0.179 RESID 52 (T): -2.704 -0.010 -0.194 0.591 0.600 0.304 RESID 53 (V): -0.218 -0.003 0.254 -0.157 0.568 0.627 RESID 54 (F): -0.209 0.205 1.544 0.457 -0.175 0.271 RESID 55 (R): -0.992 0.853 0.551 0.840 -0.113 0.821 RESID 56 (K): 0.728 0.114 -1.807 -0.707 1.184 -0.020 RESID 57 (K): -2.077 0.135 0.553 0.114 2.540 -0.359 RESID 58 (G): -0.049 ----- -0.559 0.260 ----- -0.263 RESID 59 (H): -2.825 0.095 -1.539 -1.138 -1.644 -0.168 RESID 60 (H): 1.146 0.306 0.068 -1.497 -1.207 0.047 RESID 61 (H): 1.471 0.112 -0.456 0.599 -2.724 1.007 RESID 62 (H): -0.398 0.191 -2.201 -1.511 -1.617 -0.228 RESID 63 (H): 1.086 0.198 -2.071 -0.632 -1.295 -0.466 DATA CS_STAT_INFO N RMS: 2.406 ppm Count: 61 Average Difference: -0.012 +/- 2.426 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 64 Average Difference: -0.028 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 62 Average Difference: -0.400 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 62 Average Difference: -0.478 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.418 ppm Count: 54 Average Difference: -0.017 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 61 Average Difference: -0.062 +/- 0.442 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 119.389 3.373 RESID 2 (E): HA 4.438 4.438 4.485 -0.047 RESID 2 (E): C 175.581 175.581 175.121 0.460 RESID 2 (E): CA 56.360 56.360 56.024 0.336 RESID 2 (E): CB 29.582 29.582 29.965 -0.383 RESID 2 (E): H 8.628 8.628 8.290 0.338 RESID 3 (E): N 121.071 121.071 123.744 -2.673 RESID 3 (E): HA 4.381 4.381 4.515 -0.134 RESID 3 (E): C 176.457 176.457 176.327 0.130 RESID 3 (E): CA 56.348 56.348 56.316 0.032 RESID 3 (E): CB 29.199 29.199 28.476 0.723 RESID 3 (E): H 8.393 8.393 8.946 -0.553 RESID 4 (G): N 109.717 109.717 107.010 2.707 RESID 4 (G): C 174.677 174.677 174.467 0.210 RESID 4 (G): CA 45.641 45.641 44.360 1.281 RESID 4 (G): H 8.377 8.377 7.617 0.760 RESID 5 (G): N 108.373 108.373 111.215 -2.842 RESID 5 (G): C 174.047 174.047 173.905 0.142 RESID 5 (G): CA 45.572 45.572 44.584 0.987 RESID 5 (G): H 8.115 8.115 8.253 -0.138 RESID 6 (D): N 118.996 118.996 118.907 0.089 RESID 6 (D): HA 4.649 4.649 4.000 0.649 RESID 6 (D): C 175.903 175.903 175.433 0.470 RESID 6 (D): CA 54.045 54.045 54.993 -0.948 RESID 6 (D): CB 39.344 39.344 40.479 -1.135 RESID 6 (D): H 8.166 8.166 8.149 0.017 RESID 7 (F): N 119.750 119.750 118.008 1.742 RESID 7 (F): HA 4.550 4.550 4.505 0.045 RESID 7 (F): C 175.919 175.919 176.103 -0.184 RESID 7 (F): CA 58.932 58.932 57.941 0.991 RESID 7 (F): CB 39.180 39.180 39.212 -0.032 RESID 7 (F): H 8.151 8.151 6.927 1.224 RESID 8 (D): N 118.526 118.526 119.555 -1.029 RESID 8 (D): HA 4.498 4.498 4.754 -0.256 RESID 8 (D): C 175.787 175.787 175.254 0.533 RESID 8 (D): CA 54.635 54.635 53.975 0.660 RESID 8 (D): CB 39.203 39.203 40.718 -1.516 RESID 8 (D): H 8.161 8.161 8.658 -0.497 RESID 9 (N): N 117.291 117.291 118.061 -0.770 RESID 9 (N): HA 4.571 4.571 4.443 0.128 RESID 9 (N): C 175.142 175.142 175.181 -0.039 RESID 9 (N): CA 53.934 53.934 53.802 0.132 RESID 9 (N): CB 38.792 38.792 37.734 1.058 RESID 9 (N): H 8.013 8.013 8.606 -0.593 RESID 10 (Y): N 119.112 119.112 118.184 0.928 RESID 10 (Y): HA 4.446 4.446 4.051 0.395 RESID 10 (Y): C 175.513 175.513 176.930 -1.417 RESID 10 (Y): CA 58.974 58.974 60.675 -1.701 RESID 10 (Y): CB 38.883 38.883 37.614 1.269 RESID 10 (Y): H 7.848 7.848 8.227 -0.379 RESID 11 (Y): N 119.438 119.438 118.975 0.463 RESID 11 (Y): HA 4.507 4.507 4.634 -0.127 RESID 11 (Y): C 175.939 175.939 176.051 -0.112 RESID 11 (Y): CA 58.297 58.297 59.673 -1.376 RESID 11 (Y): CB 38.967 38.967 37.950 1.017 RESID 11 (Y): H 7.849 7.849 7.800 0.049 RESID 12 (G): N 109.685 109.685 106.586 3.099 RESID 12 (G): C 174.099 174.099 173.464 0.635 RESID 12 (G): CA 45.545 45.545 45.203 0.342 RESID 12 (G): H 7.792 7.792 9.049 -1.257 RESID 13 (A): N 123.072 123.072 125.844 -2.772 RESID 13 (A): HA 4.275 4.275 4.397 -0.122 RESID 13 (A): C 177.669 177.669 177.048 0.621 RESID 13 (A): CA 52.970 52.970 51.845 1.125 RESID 13 (A): CB 19.290 19.290 19.798 -0.508 RESID 13 (A): H 7.880 7.880 8.157 -0.277 RESID 14 (D): N 117.540 117.540 119.210 -1.670 RESID 14 (D): HA 4.649 4.649 4.655 -0.006 RESID 14 (D): C 175.649 175.649 174.906 0.743 RESID 14 (D): CA 53.964 53.964 53.397 0.567 RESID 14 (D): CB 39.683 39.683 38.887 0.796 RESID 14 (D): H 8.281 8.281 8.525 -0.244 RESID 15 (N): N 118.400 118.400 118.577 -0.177 RESID 15 (N): HA 4.686 4.686 4.798 -0.112 RESID 15 (N): C 175.351 175.351 175.064 0.287 RESID 15 (N): CA 53.608 53.608 53.511 0.097 RESID 15 (N): CB 38.942 38.942 39.758 -0.815 RESID 15 (N): H 8.137 8.137 7.808 0.329 RESID 16 (Q): N 120.072 120.072 119.447 0.625 RESID 16 (Q): HA 4.360 4.360 4.330 0.030 RESID 16 (Q): C 176.206 176.206 174.605 1.601 RESID 16 (Q): CA 56.402 56.402 55.356 1.046 RESID 16 (Q): CB 29.169 29.169 26.518 2.651 RESID 16 (Q): H 8.284 8.284 8.583 -0.299 RESID 17 (S): N 116.112 116.112 117.637 -1.525 RESID 17 (S): HA 4.440 4.440 4.377 0.063 RESID 17 (S): C 174.568 174.568 174.657 -0.089 RESID 17 (S): CA 58.911 58.911 57.744 1.167 RESID 17 (S): CB 63.897 63.897 64.448 -0.551 RESID 17 (S): H 8.211 8.211 8.458 -0.247 RESID 18 (E): N 121.378 121.378 121.010 0.368 RESID 18 (E): HA 4.379 4.379 4.202 0.177 RESID 18 (E): C 175.934 175.934 175.241 0.693 RESID 18 (E): CA 56.406 56.406 57.609 -1.203 RESID 18 (E): CB 29.133 29.133 28.631 0.502 RESID 18 (E): H 8.262 8.262 8.702 -0.440 RESID 19 (C): N 119.418 119.418 116.911 2.507 RESID 19 (C): HA 4.444 4.444 4.826 -0.382 RESID 19 (C): C 174.568 174.568 173.870 0.698 RESID 19 (C): CA 58.839 58.839 58.004 0.835 RESID 19 (C): CB 27.973 27.973 28.200 -0.227 RESID 19 (C): H 8.182 8.182 8.632 -0.450 RESID 20 (E): N 122.737 122.737 120.842 1.895 RESID 20 (E): HA 4.307 4.307 4.009 0.298 RESID 20 (E): C 176.083 176.083 174.687 1.396 RESID 20 (E): CA 56.540 56.540 55.991 0.549 RESID 20 (E): CB 28.866 28.866 29.879 -1.013 RESID 20 (E): H 8.303 8.303 7.993 0.310 RESID 21 (Y): N 119.549 119.549 116.186 3.363 RESID 21 (Y): HA 4.474 4.474 3.896 0.578 RESID 21 (Y): C 175.826 175.826 173.725 2.101 RESID 21 (Y): CA 58.671 58.671 59.050 -0.379 RESID 21 (Y): CB 38.589 38.589 36.328 2.261 RESID 21 (Y): H 7.888 7.888 8.150 -0.262 RESID 22 (T): N 112.218 112.218 110.325 1.893 RESID 22 (T): HA 4.163 4.163 3.544 0.619 RESID 22 (T): C 174.737 174.737 173.927 0.810 RESID 22 (T): CA 62.778 62.778 62.094 0.684 RESID 22 (T): CB 69.531 69.531 69.369 0.162 RESID 22 (T): H 7.683 7.683 7.169 0.514 RESID 23 (D): N 121.090 121.090 120.307 0.783 RESID 23 (D): HA 4.711 4.711 4.744 -0.033 RESID 23 (D): C 176.279 176.279 177.697 -1.418 RESID 23 (D): CA 54.110 54.110 53.053 1.056 RESID 23 (D): CB 39.338 39.338 40.230 -0.892 RESID 23 (D): H 8.059 8.059 7.822 0.237 RESID 24 (W): N 121.546 121.546 121.398 0.148 RESID 24 (W): HA 4.486 4.486 4.332 0.154 RESID 24 (W): C 177.051 177.051 176.871 0.180 RESID 24 (W): CA 58.828 58.828 59.084 -0.257 RESID 24 (W): CB 29.068 29.068 27.802 1.266 RESID 24 (W): H 7.888 7.888 7.131 0.757 RESID 25 (K): N 120.106 120.106 119.401 0.705 RESID 25 (K): HA 3.990 3.990 4.423 -0.433 RESID 25 (K): C 176.764 176.764 176.751 0.013 RESID 25 (K): CA 57.722 57.722 56.490 1.232 RESID 25 (K): CB 32.301 32.301 31.562 0.739 RESID 25 (K): H 7.620 7.620 8.243 -0.623 RESID 26 (S): N 114.114 114.114 115.170 -1.056 RESID 26 (S): HA 4.471 4.471 4.489 -0.018 RESID 26 (S): C 175.124 175.124 175.218 -0.094 RESID 26 (S): CA 58.757 58.757 59.555 -0.798 RESID 26 (S): CB 63.812 63.812 63.528 0.284 RESID 26 (S): H 7.796 7.796 8.310 -0.514 RESID 27 (S): N 116.655 116.655 117.197 -0.542 RESID 27 (S): HA 4.386 4.386 4.144 0.242 RESID 27 (S): C 175.505 175.505 174.449 1.056 RESID 27 (S): CA 59.611 59.611 59.837 -0.226 RESID 27 (S): CB 64.117 64.117 61.380 2.737 RESID 27 (S): H 8.046 8.046 8.422 -0.376 RESID 28 (G): N 111.049 111.049 105.219 5.830 RESID 28 (G): C 174.495 174.495 174.187 0.308 RESID 28 (G): CA 46.121 46.121 45.387 0.734 RESID 28 (G): H 8.304 8.304 8.181 0.123 RESID 29 (A): N 121.693 121.693 120.529 1.164 RESID 29 (A): HA 4.349 4.349 4.042 0.307 RESID 29 (A): C 177.695 177.695 177.150 0.545 RESID 29 (A): CA 53.111 53.111 53.193 -0.082 RESID 29 (A): CB 19.964 19.964 17.784 2.180 RESID 29 (A): H 7.941 7.941 7.991 -0.050 RESID 30 (L): N 117.996 117.996 119.999 -2.003 RESID 30 (L): HA 4.182 4.182 4.437 -0.255 RESID 30 (L): C 177.484 177.484 176.222 1.262 RESID 30 (L): CA 57.970 57.970 55.007 2.963 RESID 30 (L): CB 42.422 42.422 42.857 -0.435 RESID 30 (L): H 7.968 7.968 7.959 0.009 RESID 31 (I): N 117.106 117.106 119.235 -2.129 RESID 31 (I): HA 3.939 3.939 4.163 -0.224 RESID 31 (I): C 174.998 174.998 174.495 0.503 RESID 31 (I): CA 65.922 65.922 62.377 3.545 RESID 31 (I): CB 35.108 35.108 36.586 -1.478 RESID 31 (I): H 8.027 8.027 7.937 0.090 RESID 32 (P): HA 4.284 4.284 4.403 -0.119 RESID 32 (P): C 178.663 178.663 178.007 0.656 RESID 32 (P): CA 65.993 65.993 65.618 0.375 RESID 32 (P): CB 31.056 31.056 31.180 -0.124 RESID 33 (A): N 119.031 119.031 120.547 -1.516 RESID 33 (A): HA 4.166 4.166 4.251 -0.085 RESID 33 (A): C 178.942 178.942 179.347 -0.405 RESID 33 (A): CA 55.540 55.540 54.401 1.139 RESID 33 (A): CB 18.485 18.485 18.442 0.043 RESID 33 (A): H 7.580 7.580 8.453 -0.873 RESID 34 (I): N 117.923 117.923 118.457 -0.534 RESID 34 (I): HA 3.699 3.699 3.886 -0.187 RESID 34 (I): C 177.833 177.833 177.502 0.331 RESID 34 (I): CA 65.112 65.112 63.878 1.234 RESID 34 (I): CB 37.351 37.351 38.135 -0.783 RESID 34 (I): H 8.234 8.234 7.422 0.812 RESID 35 (Y): N 118.746 118.746 120.531 -1.785 RESID 35 (Y): HA 4.115 4.115 4.082 0.033 RESID 35 (Y): C 178.044 178.044 177.808 0.236 RESID 35 (Y): CA 61.758 61.758 62.666 -0.908 RESID 35 (Y): CB 38.015 38.015 38.660 -0.645 RESID 35 (Y): H 8.355 8.355 7.618 0.737 RESID 36 (M): N 117.813 117.813 117.284 0.529 RESID 36 (M): HA 4.281 4.281 4.267 0.014 RESID 36 (M): C 178.139 178.139 178.518 -0.379 RESID 36 (M): CA 58.482 58.482 59.047 -0.565 RESID 36 (M): CB 31.716 31.716 32.500 -0.784 RESID 36 (M): H 8.107 8.107 7.828 0.279 RESID 37 (L): N 120.311 120.311 117.524 2.787 RESID 37 (L): HA 4.075 4.075 4.119 -0.044 RESID 37 (L): C 178.399 178.399 177.850 0.549 RESID 37 (L): CA 58.470 58.470 57.662 0.808 RESID 37 (L): CB 41.953 41.953 40.921 1.032 RESID 37 (L): H 8.229 8.229 7.782 0.447 RESID 38 (V): N 118.080 118.080 115.261 2.819 RESID 38 (V): HA 3.525 3.525 4.072 -0.547 RESID 38 (V): C 178.139 178.139 177.390 0.749 RESID 38 (V): CA 67.152 67.152 63.307 3.845 RESID 38 (V): CB 31.450 31.450 32.332 -0.882 RESID 38 (V): H 8.363 8.363 7.305 1.058 RESID 39 (F): N 120.151 120.151 121.567 -1.416 RESID 39 (F): HA 4.223 4.223 4.360 -0.137 RESID 39 (F): C 178.544 178.544 177.078 1.466 RESID 39 (F): CA 61.326 61.326 62.200 -0.874 RESID 39 (F): CB 38.916 38.916 39.919 -1.003 RESID 39 (F): H 8.306 8.306 7.944 0.362 RESID 40 (L): N 121.004 121.004 117.124 3.880 RESID 40 (L): HA 4.023 4.023 4.247 -0.224 RESID 40 (L): C 179.704 179.704 177.959 1.745 RESID 40 (L): CA 57.938 57.938 56.929 1.009 RESID 40 (L): CB 42.292 42.292 41.060 1.232 RESID 40 (L): H 8.567 8.567 7.937 0.630 RESID 41 (L): N 119.593 119.593 120.010 -0.417 RESID 41 (L): HA 4.061 4.061 4.164 -0.103 RESID 41 (L): C 178.966 178.966 177.725 1.241 RESID 41 (L): CA 57.696 57.696 56.201 1.495 RESID 41 (L): CB 41.792 41.792 42.607 -0.815 RESID 41 (L): H 8.503 8.503 7.750 0.753 RESID 42 (G): N 105.838 105.838 102.078 3.760 RESID 42 (G): C 175.587 175.587 173.869 1.718 RESID 42 (G): CA 46.570 46.570 45.537 1.033 RESID 42 (G): H 8.355 8.355 7.640 0.715 RESID 43 (T): N 112.333 112.333 114.679 -2.346 RESID 43 (T): HA 4.290 4.290 4.229 0.061 RESID 43 (T): C 175.765 175.765 174.972 0.793 RESID 43 (T): CA 63.680 63.680 62.703 0.977 RESID 43 (T): CB 69.626 69.626 69.122 0.504 RESID 43 (T): H 7.895 7.895 8.143 -0.248 RESID 44 (T): N 112.041 112.041 113.333 -1.292 RESID 44 (T): HA 4.388 4.388 4.530 -0.142 RESID 44 (T): C 175.555 175.555 175.065 0.490 RESID 44 (T): CA 62.732 62.732 62.197 0.535 RESID 44 (T): CB 70.240 70.240 69.615 0.625 RESID 44 (T): H 7.684 7.684 7.795 -0.111 RESID 45 (G): N 109.756 109.756 108.328 1.428 RESID 45 (G): C 174.948 174.948 173.576 1.372 RESID 45 (G): CA 46.352 46.352 45.138 1.214 RESID 45 (G): H 8.058 8.058 7.933 0.125 RESID 46 (N): N 117.561 117.561 117.820 -0.259 RESID 46 (N): HA 4.845 4.845 4.554 0.291 RESID 46 (N): C 175.853 175.853 174.818 1.035 RESID 46 (N): CA 54.092 54.092 53.744 0.348 RESID 46 (N): CB 39.513 39.513 38.000 1.513 RESID 46 (N): H 8.202 8.202 8.540 -0.338 RESID 47 (G): N 108.715 108.715 105.092 3.623 RESID 47 (G): C 174.431 174.431 173.977 0.454 RESID 47 (G): CA 47.161 47.161 45.332 1.829 RESID 47 (G): H 8.600 8.600 8.119 0.481 RESID 48 (L): N 120.089 120.089 120.760 -0.671 RESID 48 (L): HA 4.319 4.319 4.956 -0.637 RESID 48 (L): C 179.243 179.243 177.018 2.225 RESID 48 (L): CA 57.316 57.316 55.089 2.227 RESID 48 (L): CB 41.838 41.838 43.276 -1.438 RESID 48 (L): H 8.003 8.003 7.867 0.136 RESID 49 (V): N 120.573 120.573 119.962 0.611 RESID 49 (V): HA 3.821 3.821 4.027 -0.206 RESID 49 (V): C 177.520 177.520 177.357 0.163 RESID 49 (V): CA 66.062 66.062 65.035 1.026 RESID 49 (V): CB 31.488 31.488 31.563 -0.075 RESID 49 (V): H 7.910 7.910 7.982 -0.072 RESID 50 (L): N 119.718 119.718 119.744 -0.026 RESID 50 (L): HA 4.027 4.027 4.603 -0.576 RESID 50 (L): C 178.169 178.169 178.594 -0.425 RESID 50 (L): CA 58.052 58.052 56.815 1.237 RESID 50 (L): CB 41.741 41.741 41.269 0.472 RESID 50 (L): H 7.860 7.860 8.018 -0.158 RESID 51 (W): N 118.071 118.071 121.235 -3.164 RESID 51 (W): HA 4.542 4.542 4.698 -0.156 RESID 51 (W): C 177.296 177.296 177.731 -0.435 RESID 51 (W): CA 59.918 59.918 59.771 0.147 RESID 51 (W): CB 29.975 29.975 28.917 1.058 RESID 51 (W): H 8.109 8.109 8.150 -0.041 RESID 52 (T): N 113.243 113.243 116.032 -2.789 RESID 52 (T): HA 3.773 3.773 3.560 0.213 RESID 52 (T): C 176.402 176.402 176.324 0.078 RESID 52 (T): CA 66.690 66.690 65.118 1.573 RESID 52 (T): CB 68.921 68.921 68.271 0.650 RESID 52 (T): H 8.072 8.072 7.655 0.417 RESID 53 (V): N 120.307 120.307 121.242 -0.935 RESID 53 (V): HA 3.663 3.663 3.620 0.043 RESID 53 (V): C 177.362 177.362 177.329 0.033 RESID 53 (V): CA 66.292 66.292 66.902 -0.610 RESID 53 (V): CB 31.717 31.717 31.308 0.409 RESID 53 (V): H 8.006 8.006 7.448 0.558 RESID 54 (F): N 119.041 119.041 118.823 0.218 RESID 54 (F): HA 4.228 4.228 3.987 0.241 RESID 54 (F): C 177.476 177.476 176.162 1.314 RESID 54 (F): CA 60.892 60.892 60.867 0.025 RESID 54 (F): CB 38.596 38.596 38.616 -0.020 RESID 54 (F): H 8.143 8.143 7.591 0.552 RESID 55 (R): N 117.543 117.543 118.657 -1.114 RESID 55 (R): HA 3.863 3.863 2.794 1.069 RESID 55 (R): C 177.832 177.832 177.959 -0.127 RESID 55 (R): CA 57.706 57.706 57.183 0.523 RESID 55 (R): CB 29.476 29.476 29.544 -0.068 RESID 55 (R): H 8.112 8.112 6.630 1.482 RESID 56 (K): N 118.390 118.390 117.913 0.477 RESID 56 (K): HA 4.163 4.163 3.915 0.248 RESID 56 (K): C 177.400 177.400 179.201 -1.801 RESID 56 (K): CA 57.710 57.710 58.563 -0.853 RESID 56 (K): CB 32.779 32.779 31.948 0.831 RESID 56 (K): H 7.789 7.789 7.946 -0.157 RESID 57 (K): N 118.190 118.190 118.243 -0.053 RESID 57 (K): HA 4.259 4.259 4.115 0.144 RESID 57 (K): C 176.791 176.791 176.874 -0.083 RESID 57 (K): CA 56.425 56.425 56.006 0.419 RESID 57 (K): CB 32.823 32.823 30.548 2.275 RESID 57 (K): H 7.821 7.821 7.593 0.228 RESID 58 (G): N 107.289 107.289 108.917 -1.628 RESID 58 (G): C 173.607 173.607 174.356 -0.749 RESID 58 (G): CA 45.474 45.474 46.056 -0.582 RESID 58 (G): H 7.927 7.927 8.216 -0.289 RESID 59 (H): N 116.847 116.847 117.705 -0.858 RESID 59 (H): HA 4.693 4.693 4.496 0.197 RESID 59 (H): C 174.153 174.153 174.968 -0.815 RESID 59 (H): CA 55.158 55.158 56.089 -0.931 RESID 59 (H): CB 28.915 28.915 30.704 -1.789 RESID 59 (H): H 8.120 8.120 7.916 0.204 RESID 60 (H): N 118.028 118.028 119.909 -1.881 RESID 60 (H): HA 4.692 4.692 4.387 0.305 RESID 60 (H): C 173.987 173.987 175.219 -1.232 RESID 60 (H): CA 55.508 55.508 55.603 -0.095 RESID 60 (H): CB 28.825 28.825 29.913 -1.088 RESID 60 (H): H 8.328 8.328 7.526 0.802 RESID 61 (H): N 118.101 118.101 118.419 -0.318 RESID 61 (H): HA 4.690 4.690 4.543 0.147 RESID 61 (H): C 174.032 174.032 175.453 -1.421 RESID 61 (H): CA 55.718 55.718 55.987 -0.269 RESID 61 (H): CB 28.895 28.895 29.853 -0.958 RESID 61 (H): H 8.351 8.351 8.043 0.308 RESID 62 (H): N 118.704 118.704 119.810 -1.106 RESID 62 (H): HA 4.701 4.701 4.577 0.124 RESID 62 (H): C 173.803 173.803 174.935 -1.132 RESID 62 (H): CA 55.604 55.604 56.192 -0.588 RESID 62 (H): CB 29.163 29.163 29.953 -0.790 RESID 62 (H): H 8.381 8.381 8.604 -0.223 RESID 63 (H): N 118.853 118.853 123.663 -4.810 RESID 63 (H): HA 4.681 4.681 4.248 0.433 RESID 63 (H): C 173.576 173.576 175.373 -1.797 RESID 63 (H): CA 55.698 55.698 57.420 -1.722 RESID 63 (H): CB 29.133 29.133 30.528 -1.395 RESID 63 (H): H 8.299 8.299 8.807 -0.508 N HA C CA CB H RESID 3 (E): -2.673 -0.134 0.130 0.032 0.723 -0.553 RESID 4 (G): 2.707 ----- 0.210 1.281 ----- 0.760 RESID 5 (G): -2.842 ----- 0.142 0.987 ----- -0.138 RESID 6 (D): 0.089 0.649 0.470 -0.948 -1.135 0.017 RESID 7 (F): 1.742 0.045 -0.184 0.991 -0.032 1.224 RESID 8 (D): -1.029 -0.256 0.533 0.660 -1.516 -0.497 RESID 9 (N): -0.770 0.128 -0.039 0.132 1.058 -0.593 RESID 10 (Y): 0.928 0.395 -1.417 -1.701 1.269 -0.379 RESID 11 (Y): 0.463 -0.127 -0.112 -1.376 1.017 0.049 RESID 12 (G): 3.099 ----- 0.635 0.342 ----- -1.257 RESID 13 (A): -2.772 -0.122 0.621 1.125 -0.508 -0.277 RESID 14 (D): -1.670 -0.006 0.743 0.567 0.796 -0.244 RESID 15 (N): -0.177 -0.112 0.287 0.097 -0.815 0.329 RESID 16 (Q): 0.625 0.030 1.601 1.046 2.651 -0.299 RESID 17 (S): -1.525 0.063 -0.089 1.167 -0.551 -0.247 RESID 18 (E): 0.368 0.177 0.693 -1.203 0.502 -0.440 RESID 19 (C): 2.507 -0.382 0.698 0.835 -0.227 -0.450 RESID 20 (E): 1.895 0.298 1.396 0.549 -1.013 0.310 RESID 21 (Y): 3.363 0.578 2.101 -0.379 2.261 -0.262 RESID 22 (T): 1.893 0.619 0.810 0.684 0.162 0.514 RESID 23 (D): 0.783 -0.033 -1.418 1.056 -0.892 0.237 RESID 24 (W): 0.148 0.154 0.180 -0.257 1.266 0.757 RESID 25 (K): 0.705 -0.433 0.013 1.232 0.739 -0.623 RESID 26 (S): -1.056 -0.018 -0.094 -0.798 0.284 -0.514 RESID 27 (S): -0.542 0.242 1.056 -0.226 2.737 -0.376 RESID 28 (G): 5.830 ----- 0.308 0.734 ----- 0.123 RESID 29 (A): 1.164 0.307 0.545 -0.082 2.180 -0.050 RESID 30 (L): -2.003 -0.255 1.262 2.963 -0.435 0.009 RESID 31 (I): -2.129 -0.224 0.503 3.545 -1.478 0.090 RESID 32 (P): ----- -0.119 0.656 0.375 -0.124 ----- RESID 33 (A): -1.516 -0.085 -0.405 1.139 0.043 -0.873 RESID 34 (I): -0.534 -0.187 0.331 1.234 -0.783 0.812 RESID 35 (Y): -1.785 0.033 0.236 -0.908 -0.645 0.737 RESID 36 (M): 0.529 0.014 -0.379 -0.565 -0.784 0.279 RESID 37 (L): 2.787 -0.044 0.549 0.808 1.032 0.447 RESID 38 (V): 2.819 -0.547 0.749 3.845 -0.882 1.058 RESID 39 (F): -1.416 -0.137 1.466 -0.874 -1.003 0.362 RESID 40 (L): 3.880 -0.224 1.745 1.009 1.232 0.630 RESID 41 (L): -0.417 -0.103 1.241 1.495 -0.815 0.753 RESID 42 (G): 3.760 ----- 1.718 1.033 ----- 0.715 RESID 43 (T): -2.346 0.061 0.793 0.977 0.504 -0.248 RESID 44 (T): -1.292 -0.142 0.490 0.535 0.625 -0.111 RESID 45 (G): 1.428 ----- 1.372 1.214 ----- 0.125 RESID 46 (N): -0.259 0.291 1.035 0.348 1.513 -0.338 RESID 47 (G): 3.623 ----- 0.454 1.829 ----- 0.481 RESID 48 (L): -0.671 -0.637 2.225 2.227 -1.438 0.136 RESID 49 (V): 0.611 -0.206 0.163 1.026 -0.075 -0.072 RESID 50 (L): -0.026 -0.576 -0.425 1.237 0.472 -0.158 RESID 51 (W): -3.164 -0.156 -0.435 0.147 1.058 -0.041 RESID 52 (T): -2.789 0.213 0.078 1.573 0.650 0.417 RESID 53 (V): -0.935 0.043 0.033 -0.610 0.409 0.558 RESID 54 (F): 0.218 0.241 1.314 0.025 -0.020 0.552 RESID 55 (R): -1.114 1.069 -0.127 0.523 -0.068 1.482 RESID 56 (K): 0.477 0.248 -1.801 -0.853 0.831 -0.157 RESID 57 (K): -0.053 0.144 -0.083 0.419 2.275 0.228 RESID 58 (G): -1.628 ----- -0.749 -0.582 ----- -0.289 RESID 59 (H): -0.858 0.197 -0.815 -0.931 -1.789 0.204 RESID 60 (H): -1.881 0.305 -1.232 -0.095 -1.088 0.802 RESID 61 (H): -0.318 0.147 -1.421 -0.269 -0.958 0.308 RESID 62 (H): -1.106 0.124 -1.132 -0.588 -0.790 -0.223 RESID 63 (H): -4.810 0.433 -1.797 -1.722 -1.395 -0.508 DATA CS_STAT_INFO N RMS: 2.072 ppm Count: 61 Average Difference: -0.061 +/- 2.088 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 64 Average Difference: -0.045 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 62 Average Difference: -0.289 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 62 Average Difference: -0.458 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 54 Average Difference: -0.123 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 61 Average Difference: -0.092 +/- 0.527 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 122.122 0.640 RESID 2 (E): HA 4.438 4.438 4.149 0.288 RESID 2 (E): C 175.581 175.581 175.433 0.148 RESID 2 (E): CA 56.360 56.360 57.558 -1.198 RESID 2 (E): CB 29.582 29.582 29.189 0.393 RESID 2 (E): H 8.628 8.628 8.725 -0.097 RESID 3 (E): N 121.071 121.071 120.770 0.301 RESID 3 (E): HA 4.381 4.381 4.025 0.356 RESID 3 (E): C 176.457 176.457 175.875 0.582 RESID 3 (E): CA 56.348 56.348 56.727 -0.379 RESID 3 (E): CB 29.199 29.199 29.582 -0.383 RESID 3 (E): H 8.393 8.393 8.845 -0.452 RESID 4 (G): N 109.717 109.717 112.678 -2.961 RESID 4 (G): C 174.677 174.677 174.738 -0.061 RESID 4 (G): CA 45.641 45.641 44.861 0.780 RESID 4 (G): H 8.377 8.377 8.486 -0.109 RESID 5 (G): N 108.373 108.373 109.914 -1.541 RESID 5 (G): C 174.047 174.047 173.218 0.829 RESID 5 (G): CA 45.572 45.572 45.030 0.542 RESID 5 (G): H 8.115 8.115 8.090 0.025 RESID 6 (D): N 118.996 118.996 124.850 -5.854 RESID 6 (D): HA 4.649 4.649 4.521 0.128 RESID 6 (D): C 175.903 175.903 175.037 0.866 RESID 6 (D): CA 54.045 54.045 53.998 0.047 RESID 6 (D): CB 39.344 39.344 43.039 -3.695 RESID 6 (D): H 8.166 8.166 7.774 0.392 RESID 7 (F): N 119.750 119.750 121.007 -1.257 RESID 7 (F): HA 4.550 4.550 4.726 -0.176 RESID 7 (F): C 175.919 175.919 176.337 -0.418 RESID 7 (F): CA 58.932 58.932 57.906 1.026 RESID 7 (F): CB 39.180 39.180 40.353 -1.173 RESID 7 (F): H 8.151 8.151 8.187 -0.036 RESID 8 (D): N 118.526 118.526 120.489 -1.963 RESID 8 (D): HA 4.498 4.498 4.783 -0.285 RESID 8 (D): C 175.787 175.787 175.448 0.339 RESID 8 (D): CA 54.635 54.635 54.594 0.041 RESID 8 (D): CB 39.203 39.203 41.087 -1.883 RESID 8 (D): H 8.161 8.161 8.589 -0.428 RESID 9 (N): N 117.291 117.291 119.416 -2.125 RESID 9 (N): HA 4.571 4.571 5.033 -0.462 RESID 9 (N): C 175.142 175.142 174.638 0.504 RESID 9 (N): CA 53.934 53.934 52.419 1.515 RESID 9 (N): CB 38.792 38.792 38.789 0.003 RESID 9 (N): H 8.013 8.013 8.380 -0.367 RESID 10 (Y): N 119.112 119.112 122.598 -3.486 RESID 10 (Y): HA 4.446 4.446 4.098 0.348 RESID 10 (Y): C 175.513 175.513 175.380 0.133 RESID 10 (Y): CA 58.974 58.974 59.632 -0.658 RESID 10 (Y): CB 38.883 38.883 38.166 0.716 RESID 10 (Y): H 7.848 7.848 8.052 -0.204 RESID 11 (Y): N 119.438 119.438 118.482 0.956 RESID 11 (Y): HA 4.507 4.507 3.969 0.538 RESID 11 (Y): C 175.939 175.939 174.600 1.339 RESID 11 (Y): CA 58.297 58.297 57.276 1.021 RESID 11 (Y): CB 38.967 38.967 38.573 0.394 RESID 11 (Y): H 7.849 7.849 7.899 -0.050 RESID 12 (G): N 109.685 109.685 110.889 -1.204 RESID 12 (G): C 174.099 174.099 172.501 1.598 RESID 12 (G): CA 45.545 45.545 44.323 1.222 RESID 12 (G): H 7.792 7.792 8.119 -0.327 RESID 13 (A): N 123.072 123.072 124.632 -1.560 RESID 13 (A): HA 4.275 4.275 4.648 -0.373 RESID 13 (A): C 177.669 177.669 176.485 1.184 RESID 13 (A): CA 52.970 52.970 52.095 0.875 RESID 13 (A): CB 19.290 19.290 19.974 -0.683 RESID 13 (A): H 7.880 7.880 8.131 -0.251 RESID 14 (D): N 117.540 117.540 121.432 -3.892 RESID 14 (D): HA 4.649 4.649 4.668 -0.019 RESID 14 (D): C 175.649 175.649 175.635 0.014 RESID 14 (D): CA 53.964 53.964 54.657 -0.693 RESID 14 (D): CB 39.683 39.683 39.417 0.265 RESID 14 (D): H 8.281 8.281 8.712 -0.431 RESID 15 (N): N 118.400 118.400 119.820 -1.420 RESID 15 (N): HA 4.686 4.686 4.785 -0.099 RESID 15 (N): C 175.351 175.351 176.292 -0.941 RESID 15 (N): CA 53.608 53.608 53.070 0.538 RESID 15 (N): CB 38.942 38.942 39.873 -0.931 RESID 15 (N): H 8.137 8.137 8.298 -0.161 RESID 16 (Q): N 120.072 120.072 118.846 1.226 RESID 16 (Q): HA 4.360 4.360 3.991 0.369 RESID 16 (Q): C 176.206 176.206 174.026 2.180 RESID 16 (Q): CA 56.402 56.402 56.627 -0.225 RESID 16 (Q): CB 29.169 29.169 28.303 0.866 RESID 16 (Q): H 8.284 8.284 8.511 -0.227 RESID 17 (S): N 116.112 116.112 112.001 4.111 RESID 17 (S): HA 4.440 4.440 4.558 -0.118 RESID 17 (S): C 174.568 174.568 173.711 0.857 RESID 17 (S): CA 58.911 58.911 57.431 1.480 RESID 17 (S): CB 63.897 63.897 64.994 -1.097 RESID 17 (S): H 8.211 8.211 7.725 0.486 RESID 18 (E): N 121.378 121.378 127.506 -6.128 RESID 18 (E): HA 4.379 4.379 4.298 0.081 RESID 18 (E): C 175.934 175.934 175.361 0.573 RESID 18 (E): CA 56.406 56.406 55.464 0.942 RESID 18 (E): CB 29.133 29.133 28.672 0.461 RESID 18 (E): H 8.262 8.262 8.767 -0.505 RESID 19 (C): N 119.418 119.418 119.022 0.396 RESID 19 (C): HA 4.444 4.444 4.724 -0.280 RESID 19 (C): C 174.568 174.568 174.379 0.189 RESID 19 (C): CA 58.839 58.839 57.234 1.605 RESID 19 (C): CB 27.973 27.973 30.226 -2.253 RESID 19 (C): H 8.182 8.182 7.873 0.309 RESID 20 (E): N 122.737 122.737 118.898 3.839 RESID 20 (E): HA 4.307 4.307 3.837 0.470 RESID 20 (E): C 176.083 176.083 175.455 0.628 RESID 20 (E): CA 56.540 56.540 57.813 -1.273 RESID 20 (E): CB 28.866 28.866 28.381 0.485 RESID 20 (E): H 8.303 8.303 8.839 -0.536 RESID 21 (Y): N 119.549 119.549 112.927 6.622 RESID 21 (Y): HA 4.474 4.474 4.211 0.263 RESID 21 (Y): C 175.826 175.826 174.383 1.443 RESID 21 (Y): CA 58.671 58.671 59.333 -0.661 RESID 21 (Y): CB 38.589 38.589 37.982 0.607 RESID 21 (Y): H 7.888 7.888 7.908 -0.020 RESID 22 (T): N 112.218 112.218 112.561 -0.343 RESID 22 (T): HA 4.163 4.163 2.800 1.363 RESID 22 (T): C 174.737 174.737 173.646 1.091 RESID 22 (T): CA 62.778 62.778 63.682 -0.904 RESID 22 (T): CB 69.531 69.531 68.779 0.752 RESID 22 (T): H 7.683 7.683 7.140 0.543 RESID 23 (D): N 121.090 121.090 120.256 0.834 RESID 23 (D): HA 4.711 4.711 4.557 0.154 RESID 23 (D): C 176.279 176.279 177.693 -1.414 RESID 23 (D): CA 54.110 54.110 53.507 0.603 RESID 23 (D): CB 39.338 39.338 39.816 -0.478 RESID 23 (D): H 8.059 8.059 7.250 0.809 RESID 24 (W): N 121.546 121.546 121.134 0.412 RESID 24 (W): HA 4.486 4.486 4.347 0.139 RESID 24 (W): C 177.051 177.051 177.434 -0.383 RESID 24 (W): CA 58.828 58.828 58.234 0.594 RESID 24 (W): CB 29.068 29.068 27.950 1.118 RESID 24 (W): H 7.888 7.888 7.090 0.798 RESID 25 (K): N 120.106 120.106 120.130 -0.024 RESID 25 (K): HA 3.990 3.990 4.417 -0.427 RESID 25 (K): C 176.764 176.764 175.704 1.060 RESID 25 (K): CA 57.722 57.722 56.430 1.292 RESID 25 (K): CB 32.301 32.301 30.384 1.917 RESID 25 (K): H 7.620 7.620 8.217 -0.597 RESID 26 (S): N 114.114 114.114 116.961 -2.847 RESID 26 (S): HA 4.471 4.471 4.557 -0.086 RESID 26 (S): C 175.124 175.124 173.829 1.295 RESID 26 (S): CA 58.757 58.757 57.916 0.841 RESID 26 (S): CB 63.812 63.812 63.821 -0.009 RESID 26 (S): H 7.796 7.796 7.949 -0.153 RESID 27 (S): N 116.655 116.655 113.752 2.903 RESID 27 (S): HA 4.386 4.386 4.209 0.177 RESID 27 (S): C 175.505 175.505 175.421 0.084 RESID 27 (S): CA 59.611 59.611 59.142 0.468 RESID 27 (S): CB 64.117 64.117 61.773 2.344 RESID 27 (S): H 8.046 8.046 8.458 -0.412 RESID 28 (G): N 111.049 111.049 108.758 2.291 RESID 28 (G): C 174.495 174.495 174.136 0.359 RESID 28 (G): CA 46.121 46.121 46.393 -0.272 RESID 28 (G): H 8.304 8.304 8.459 -0.155 RESID 29 (A): N 121.693 121.693 122.153 -0.460 RESID 29 (A): HA 4.349 4.349 4.483 -0.134 RESID 29 (A): C 177.695 177.695 176.506 1.189 RESID 29 (A): CA 53.111 53.111 51.247 1.864 RESID 29 (A): CB 19.964 19.964 17.291 2.673 RESID 29 (A): H 7.941 7.941 8.144 -0.203 RESID 30 (L): N 117.996 117.996 118.739 -0.743 RESID 30 (L): HA 4.182 4.182 4.645 -0.463 RESID 30 (L): C 177.484 177.484 177.717 -0.233 RESID 30 (L): CA 57.970 57.970 56.818 1.152 RESID 30 (L): CB 42.422 42.422 42.639 -0.217 RESID 30 (L): H 7.968 7.968 7.745 0.223 RESID 31 (I): N 117.106 117.106 120.187 -3.081 RESID 31 (I): HA 3.939 3.939 4.324 -0.385 RESID 31 (I): C 174.998 174.998 175.275 -0.277 RESID 31 (I): CA 65.922 65.922 62.811 3.111 RESID 31 (I): CB 35.108 35.108 35.511 -0.403 RESID 31 (I): H 8.027 8.027 8.436 -0.409 RESID 32 (P): HA 4.284 4.284 4.328 -0.044 RESID 32 (P): C 178.663 178.663 178.221 0.442 RESID 32 (P): CA 65.993 65.993 66.038 -0.045 RESID 32 (P): CB 31.056 31.056 30.946 0.110 RESID 33 (A): N 119.031 119.031 118.069 0.962 RESID 33 (A): HA 4.166 4.166 4.083 0.083 RESID 33 (A): C 178.942 178.942 179.631 -0.689 RESID 33 (A): CA 55.540 55.540 54.577 0.963 RESID 33 (A): CB 18.485 18.485 18.266 0.219 RESID 33 (A): H 7.580 7.580 8.368 -0.788 RESID 34 (I): N 117.923 117.923 117.393 0.530 RESID 34 (I): HA 3.699 3.699 3.907 -0.208 RESID 34 (I): C 177.833 177.833 177.284 0.549 RESID 34 (I): CA 65.112 65.112 62.730 2.381 RESID 34 (I): CB 37.351 37.351 37.731 -0.380 RESID 34 (I): H 8.234 8.234 7.446 0.788 RESID 35 (Y): N 118.746 118.746 120.728 -1.982 RESID 35 (Y): HA 4.115 4.115 4.136 -0.021 RESID 35 (Y): C 178.044 178.044 177.992 0.052 RESID 35 (Y): CA 61.758 61.758 62.429 -0.672 RESID 35 (Y): CB 38.015 38.015 38.762 -0.747 RESID 35 (Y): H 8.355 8.355 8.057 0.298 RESID 36 (M): N 117.813 117.813 116.801 1.012 RESID 36 (M): HA 4.281 4.281 3.981 0.300 RESID 36 (M): C 178.139 178.139 177.958 0.181 RESID 36 (M): CA 58.482 58.482 59.153 -0.671 RESID 36 (M): CB 31.716 31.716 31.754 -0.038 RESID 36 (M): H 8.107 8.107 8.500 -0.393 RESID 37 (L): N 120.311 120.311 120.306 0.005 RESID 37 (L): HA 4.075 4.075 4.138 -0.063 RESID 37 (L): C 178.399 178.399 178.758 -0.359 RESID 37 (L): CA 58.470 58.470 58.166 0.304 RESID 37 (L): CB 41.953 41.953 41.126 0.827 RESID 37 (L): H 8.229 8.229 7.725 0.504 RESID 38 (V): N 118.080 118.080 115.406 2.674 RESID 38 (V): HA 3.525 3.525 3.799 -0.274 RESID 38 (V): C 178.139 178.139 176.884 1.255 RESID 38 (V): CA 67.152 67.152 64.026 3.126 RESID 38 (V): CB 31.450 31.450 30.565 0.885 RESID 38 (V): H 8.363 8.363 7.779 0.584 RESID 39 (F): N 120.151 120.151 121.559 -1.408 RESID 39 (F): HA 4.223 4.223 4.587 -0.364 RESID 39 (F): C 178.544 178.544 176.238 2.306 RESID 39 (F): CA 61.326 61.326 61.291 0.035 RESID 39 (F): CB 38.916 38.916 41.956 -3.040 RESID 39 (F): H 8.306 8.306 7.946 0.360 RESID 40 (L): N 121.004 121.004 119.303 1.701 RESID 40 (L): HA 4.023 4.023 4.410 -0.387 RESID 40 (L): C 179.704 179.704 178.402 1.302 RESID 40 (L): CA 57.938 57.938 58.060 -0.122 RESID 40 (L): CB 42.292 42.292 41.677 0.615 RESID 40 (L): H 8.567 8.567 8.523 0.044 RESID 41 (L): N 119.593 119.593 115.773 3.820 RESID 41 (L): HA 4.061 4.061 4.334 -0.273 RESID 41 (L): C 178.966 178.966 178.497 0.469 RESID 41 (L): CA 57.696 57.696 56.804 0.892 RESID 41 (L): CB 41.792 41.792 41.626 0.166 RESID 41 (L): H 8.503 8.503 7.381 1.122 RESID 42 (G): N 105.838 105.838 105.520 0.318 RESID 42 (G): C 175.587 175.587 174.793 0.794 RESID 42 (G): CA 46.570 46.570 45.823 0.747 RESID 42 (G): H 8.355 8.355 8.214 0.141 RESID 43 (T): N 112.333 112.333 112.118 0.215 RESID 43 (T): HA 4.290 4.290 4.412 -0.122 RESID 43 (T): C 175.765 175.765 173.975 1.790 RESID 43 (T): CA 63.680 63.680 61.558 2.122 RESID 43 (T): CB 69.626 69.626 69.044 0.582 RESID 43 (T): H 7.895 7.895 7.648 0.247 RESID 44 (T): N 112.041 112.041 115.682 -3.641 RESID 44 (T): HA 4.388 4.388 4.106 0.282 RESID 44 (T): C 175.555 175.555 174.896 0.659 RESID 44 (T): CA 62.732 62.732 65.062 -2.330 RESID 44 (T): CB 70.240 70.240 67.909 2.332 RESID 44 (T): H 7.684 7.684 8.343 -0.659 RESID 45 (G): N 109.756 109.756 110.423 -0.667 RESID 45 (G): C 174.948 174.948 172.932 2.016 RESID 45 (G): CA 46.352 46.352 45.550 0.802 RESID 45 (G): H 8.058 8.058 8.264 -0.206 RESID 46 (N): N 117.561 117.561 120.246 -2.685 RESID 46 (N): HA 4.845 4.845 4.930 -0.085 RESID 46 (N): C 175.853 175.853 174.748 1.105 RESID 46 (N): CA 54.092 54.092 53.172 0.920 RESID 46 (N): CB 39.513 39.513 39.511 0.002 RESID 46 (N): H 8.202 8.202 7.819 0.383 RESID 47 (G): N 108.715 108.715 110.020 -1.305 RESID 47 (G): C 174.431 174.431 174.045 0.386 RESID 47 (G): CA 47.161 47.161 45.679 1.482 RESID 47 (G): H 8.600 8.600 8.566 0.034 RESID 48 (L): N 120.089 120.089 122.020 -1.931 RESID 48 (L): HA 4.319 4.319 4.585 -0.266 RESID 48 (L): C 179.243 179.243 178.403 0.840 RESID 48 (L): CA 57.316 57.316 55.631 1.685 RESID 48 (L): CB 41.838 41.838 42.534 -0.696 RESID 48 (L): H 8.003 8.003 8.136 -0.133 RESID 49 (V): N 120.573 120.573 120.139 0.434 RESID 49 (V): HA 3.821 3.821 3.802 0.019 RESID 49 (V): C 177.520 177.520 177.231 0.289 RESID 49 (V): CA 66.062 66.062 65.676 0.386 RESID 49 (V): CB 31.488 31.488 31.571 -0.083 RESID 49 (V): H 7.910 7.910 8.250 -0.340 RESID 50 (L): N 119.718 119.718 118.632 1.086 RESID 50 (L): HA 4.027 4.027 4.437 -0.410 RESID 50 (L): C 178.169 178.169 178.329 -0.160 RESID 50 (L): CA 58.052 58.052 56.414 1.638 RESID 50 (L): CB 41.741 41.741 41.194 0.547 RESID 50 (L): H 7.860 7.860 7.868 -0.008 RESID 51 (W): N 118.071 118.071 122.197 -4.126 RESID 51 (W): HA 4.542 4.542 4.696 -0.154 RESID 51 (W): C 177.296 177.296 176.998 0.298 RESID 51 (W): CA 59.918 59.918 59.940 -0.022 RESID 51 (W): CB 29.975 29.975 29.104 0.871 RESID 51 (W): H 8.109 8.109 8.459 -0.350 RESID 52 (T): N 113.243 113.243 114.670 -1.427 RESID 52 (T): HA 3.773 3.773 3.684 0.089 RESID 52 (T): C 176.402 176.402 176.076 0.326 RESID 52 (T): CA 66.690 66.690 64.662 2.027 RESID 52 (T): CB 68.921 68.921 68.856 0.065 RESID 52 (T): H 8.072 8.072 7.598 0.474 RESID 53 (V): N 120.307 120.307 121.878 -1.571 RESID 53 (V): HA 3.663 3.663 3.664 -0.001 RESID 53 (V): C 177.362 177.362 177.231 0.131 RESID 53 (V): CA 66.292 66.292 65.891 0.401 RESID 53 (V): CB 31.717 31.717 31.312 0.405 RESID 53 (V): H 8.006 8.006 7.430 0.576 RESID 54 (F): N 119.041 119.041 119.038 0.003 RESID 54 (F): HA 4.228 4.228 4.035 0.193 RESID 54 (F): C 177.476 177.476 175.817 1.659 RESID 54 (F): CA 60.892 60.892 60.553 0.339 RESID 54 (F): CB 38.596 38.596 38.917 -0.321 RESID 54 (F): H 8.143 8.143 7.695 0.448 RESID 55 (R): N 117.543 117.543 118.595 -1.052 RESID 55 (R): HA 3.863 3.863 3.132 0.731 RESID 55 (R): C 177.832 177.832 177.962 -0.130 RESID 55 (R): CA 57.706 57.706 57.296 0.410 RESID 55 (R): CB 29.476 29.476 29.919 -0.443 RESID 55 (R): H 8.112 8.112 6.960 1.152 RESID 56 (K): N 118.390 118.390 118.654 -0.264 RESID 56 (K): HA 4.163 4.163 3.872 0.291 RESID 56 (K): C 177.400 177.400 178.863 -1.463 RESID 56 (K): CA 57.710 57.710 58.889 -1.179 RESID 56 (K): CB 32.779 32.779 32.004 0.775 RESID 56 (K): H 7.789 7.789 8.070 -0.281 RESID 57 (K): N 118.190 118.190 118.306 -0.116 RESID 57 (K): HA 4.259 4.259 3.801 0.458 RESID 57 (K): C 176.791 176.791 176.154 0.637 RESID 57 (K): CA 56.425 56.425 55.483 0.942 RESID 57 (K): CB 32.823 32.823 30.602 2.221 RESID 57 (K): H 7.821 7.821 7.328 0.493 RESID 58 (G): N 107.289 107.289 106.489 0.800 RESID 58 (G): C 173.607 173.607 174.088 -0.481 RESID 58 (G): CA 45.474 45.474 44.730 0.744 RESID 58 (G): H 7.927 7.927 7.271 0.656 RESID 59 (H): N 116.847 116.847 117.660 -0.813 RESID 59 (H): HA 4.693 4.693 4.517 0.176 RESID 59 (H): C 174.153 174.153 175.524 -1.371 RESID 59 (H): CA 55.158 55.158 56.177 -1.019 RESID 59 (H): CB 28.915 28.915 30.388 -1.473 RESID 59 (H): H 8.120 8.120 7.351 0.769 RESID 60 (H): N 118.028 118.028 118.275 -0.247 RESID 60 (H): HA 4.692 4.692 4.211 0.481 RESID 60 (H): C 173.987 173.987 175.050 -1.063 RESID 60 (H): CA 55.508 55.508 56.857 -1.349 RESID 60 (H): CB 28.825 28.825 29.854 -1.029 RESID 60 (H): H 8.328 8.328 8.230 0.098 RESID 61 (H): N 118.101 118.101 119.141 -1.040 RESID 61 (H): HA 4.690 4.690 4.536 0.154 RESID 61 (H): C 174.032 174.032 175.789 -1.757 RESID 61 (H): CA 55.718 55.718 56.894 -1.176 RESID 61 (H): CB 28.895 28.895 30.319 -1.424 RESID 61 (H): H 8.351 8.351 8.577 -0.226 RESID 62 (H): N 118.704 118.704 118.441 0.263 RESID 62 (H): HA 4.701 4.701 4.507 0.194 RESID 62 (H): C 173.803 173.803 175.910 -2.107 RESID 62 (H): CA 55.604 55.604 57.253 -1.649 RESID 62 (H): CB 29.163 29.163 30.312 -1.149 RESID 62 (H): H 8.381 8.381 8.483 -0.102 RESID 63 (H): N 118.853 118.853 119.372 -0.519 RESID 63 (H): HA 4.681 4.681 4.404 0.277 RESID 63 (H): C 173.576 173.576 175.124 -1.548 RESID 63 (H): CA 55.698 55.698 57.723 -2.025 RESID 63 (H): CB 29.133 29.133 29.951 -0.818 RESID 63 (H): H 8.299 8.299 8.827 -0.528 N HA C CA CB H RESID 3 (E): 0.301 0.356 0.582 -0.379 -0.383 -0.452 RESID 4 (G): -2.961 ----- -0.061 0.780 ----- -0.109 RESID 5 (G): -1.541 ----- 0.829 0.542 ----- 0.025 RESID 6 (D): -5.854 0.128 0.866 0.047 -3.695 0.392 RESID 7 (F): -1.257 -0.176 -0.418 1.026 -1.173 -0.036 RESID 8 (D): -1.963 -0.285 0.339 0.041 -1.883 -0.428 RESID 9 (N): -2.125 -0.462 0.504 1.515 0.003 -0.367 RESID 10 (Y): -3.486 0.348 0.133 -0.658 0.716 -0.204 RESID 11 (Y): 0.956 0.538 1.339 1.021 0.394 -0.050 RESID 12 (G): -1.204 ----- 1.598 1.222 ----- -0.327 RESID 13 (A): -1.560 -0.373 1.184 0.875 -0.683 -0.251 RESID 14 (D): -3.892 -0.019 0.014 -0.693 0.265 -0.431 RESID 15 (N): -1.420 -0.099 -0.941 0.538 -0.931 -0.161 RESID 16 (Q): 1.226 0.369 2.180 -0.225 0.866 -0.227 RESID 17 (S): 4.111 -0.118 0.857 1.480 -1.097 0.486 RESID 18 (E): -6.128 0.081 0.573 0.942 0.461 -0.505 RESID 19 (C): 0.396 -0.280 0.189 1.605 -2.253 0.309 RESID 20 (E): 3.839 0.470 0.628 -1.273 0.485 -0.536 RESID 21 (Y): 6.622 0.263 1.443 -0.661 0.607 -0.020 RESID 22 (T): -0.343 1.363 1.091 -0.904 0.752 0.543 RESID 23 (D): 0.834 0.154 -1.414 0.603 -0.478 0.809 RESID 24 (W): 0.412 0.139 -0.383 0.594 1.118 0.798 RESID 25 (K): -0.024 -0.427 1.060 1.292 1.917 -0.597 RESID 26 (S): -2.847 -0.086 1.295 0.841 -0.009 -0.153 RESID 27 (S): 2.903 0.177 0.084 0.468 2.344 -0.412 RESID 28 (G): 2.291 ----- 0.359 -0.272 ----- -0.155 RESID 29 (A): -0.460 -0.134 1.189 1.864 2.673 -0.203 RESID 30 (L): -0.743 -0.463 -0.233 1.152 -0.217 0.223 RESID 31 (I): -3.081 -0.385 -0.277 3.111 -0.403 -0.409 RESID 32 (P): ----- -0.044 0.442 -0.045 0.110 ----- RESID 33 (A): 0.962 0.083 -0.689 0.963 0.219 -0.788 RESID 34 (I): 0.530 -0.208 0.549 2.381 -0.380 0.788 RESID 35 (Y): -1.982 -0.021 0.052 -0.672 -0.747 0.298 RESID 36 (M): 1.012 0.300 0.181 -0.671 -0.038 -0.393 RESID 37 (L): 0.005 -0.063 -0.359 0.304 0.827 0.504 RESID 38 (V): 2.674 -0.274 1.255 3.126 0.885 0.584 RESID 39 (F): -1.408 -0.364 2.306 0.035 -3.040 0.360 RESID 40 (L): 1.701 -0.387 1.302 -0.122 0.615 0.044 RESID 41 (L): 3.820 -0.273 0.469 0.892 0.166 1.122 RESID 42 (G): 0.318 ----- 0.794 0.747 ----- 0.141 RESID 43 (T): 0.215 -0.122 1.790 2.122 0.582 0.247 RESID 44 (T): -3.641 0.282 0.659 -2.330 2.332 -0.659 RESID 45 (G): -0.667 ----- 2.016 0.802 ----- -0.206 RESID 46 (N): -2.685 -0.085 1.105 0.920 0.002 0.383 RESID 47 (G): -1.305 ----- 0.386 1.482 ----- 0.034 RESID 48 (L): -1.931 -0.266 0.840 1.685 -0.696 -0.133 RESID 49 (V): 0.434 0.019 0.289 0.386 -0.083 -0.340 RESID 50 (L): 1.086 -0.410 -0.160 1.638 0.547 -0.008 RESID 51 (W): -4.126 -0.154 0.298 -0.022 0.871 -0.350 RESID 52 (T): -1.427 0.089 0.326 2.027 0.065 0.474 RESID 53 (V): -1.571 -0.001 0.131 0.401 0.405 0.576 RESID 54 (F): 0.003 0.193 1.659 0.339 -0.321 0.448 RESID 55 (R): -1.052 0.731 -0.130 0.410 -0.443 1.152 RESID 56 (K): -0.264 0.291 -1.463 -1.179 0.775 -0.281 RESID 57 (K): -0.116 0.458 0.637 0.942 2.221 0.493 RESID 58 (G): 0.800 ----- -0.481 0.744 ----- 0.656 RESID 59 (H): -0.813 0.176 -1.371 -1.019 -1.473 0.769 RESID 60 (H): -0.247 0.481 -1.063 -1.349 -1.029 0.098 RESID 61 (H): -1.040 0.154 -1.757 -1.176 -1.424 -0.226 RESID 62 (H): 0.263 0.194 -2.107 -1.649 -1.149 -0.102 RESID 63 (H): -0.519 0.277 -1.548 -2.025 -0.818 -0.528 DATA CS_STAT_INFO N RMS: 2.304 ppm Count: 61 Average Difference: 0.448 +/- 2.279 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 64 Average Difference: -0.043 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 62 Average Difference: -0.341 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 62 Average Difference: -0.409 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 54 Average Difference: 0.023 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 61 Average Difference: -0.043 +/- 0.458 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 120.539 2.223 RESID 2 (E): HA 4.438 4.438 4.591 -0.153 RESID 2 (E): C 175.581 175.581 175.944 -0.363 RESID 2 (E): CA 56.360 56.360 55.798 0.562 RESID 2 (E): CB 29.582 29.582 30.393 -0.811 RESID 2 (E): H 8.628 8.628 8.320 0.308 RESID 3 (E): N 121.071 121.071 118.853 2.218 RESID 3 (E): HA 4.381 4.381 4.120 0.261 RESID 3 (E): C 176.457 176.457 175.895 0.562 RESID 3 (E): CA 56.348 56.348 56.936 -0.588 RESID 3 (E): CB 29.199 29.199 28.981 0.218 RESID 3 (E): H 8.393 8.393 8.732 -0.340 RESID 4 (G): N 109.717 109.717 108.164 1.553 RESID 4 (G): C 174.677 174.677 174.583 0.094 RESID 4 (G): CA 45.641 45.641 44.950 0.691 RESID 4 (G): H 8.377 8.377 8.184 0.193 RESID 5 (G): N 108.373 108.373 110.273 -1.900 RESID 5 (G): C 174.047 174.047 173.728 0.319 RESID 5 (G): CA 45.572 45.572 44.861 0.711 RESID 5 (G): H 8.115 8.115 8.077 0.038 RESID 6 (D): N 118.996 118.996 124.073 -5.077 RESID 6 (D): HA 4.649 4.649 4.703 -0.054 RESID 6 (D): C 175.903 175.903 175.453 0.450 RESID 6 (D): CA 54.045 54.045 54.151 -0.106 RESID 6 (D): CB 39.344 39.344 41.206 -1.863 RESID 6 (D): H 8.166 8.166 8.574 -0.408 RESID 7 (F): N 119.750 119.750 125.741 -5.991 RESID 7 (F): HA 4.550 4.550 4.638 -0.088 RESID 7 (F): C 175.919 175.919 174.114 1.805 RESID 7 (F): CA 58.932 58.932 59.066 -0.134 RESID 7 (F): CB 39.180 39.180 40.810 -1.630 RESID 7 (F): H 8.151 8.151 8.379 -0.228 RESID 8 (D): N 118.526 118.526 124.890 -6.364 RESID 8 (D): HA 4.498 4.498 4.695 -0.197 RESID 8 (D): C 175.787 175.787 174.550 1.237 RESID 8 (D): CA 54.635 54.635 54.530 0.105 RESID 8 (D): CB 39.203 39.203 41.061 -1.858 RESID 8 (D): H 8.161 8.161 8.339 -0.178 RESID 9 (N): N 117.291 117.291 117.677 -0.386 RESID 9 (N): HA 4.571 4.571 4.173 0.398 RESID 9 (N): C 175.142 175.142 173.999 1.143 RESID 9 (N): CA 53.934 53.934 52.255 1.679 RESID 9 (N): CB 38.792 38.792 39.181 -0.390 RESID 9 (N): H 8.013 8.013 7.721 0.292 RESID 10 (Y): N 119.112 119.112 122.160 -3.048 RESID 10 (Y): HA 4.446 4.446 4.105 0.341 RESID 10 (Y): C 175.513 175.513 175.536 -0.023 RESID 10 (Y): CA 58.974 58.974 59.882 -0.908 RESID 10 (Y): CB 38.883 38.883 38.131 0.752 RESID 10 (Y): H 7.848 7.848 7.693 0.155 RESID 11 (Y): N 119.438 119.438 117.196 2.242 RESID 11 (Y): HA 4.507 4.507 3.820 0.687 RESID 11 (Y): C 175.939 175.939 175.217 0.722 RESID 11 (Y): CA 58.297 58.297 57.198 1.099 RESID 11 (Y): CB 38.967 38.967 38.382 0.585 RESID 11 (Y): H 7.849 7.849 7.550 0.299 RESID 12 (G): N 109.685 109.685 107.088 2.597 RESID 12 (G): C 174.099 174.099 173.726 0.373 RESID 12 (G): CA 45.545 45.545 44.969 0.576 RESID 12 (G): H 7.792 7.792 8.123 -0.331 RESID 13 (A): N 123.072 123.072 128.579 -5.507 RESID 13 (A): HA 4.275 4.275 4.399 -0.124 RESID 13 (A): C 177.669 177.669 176.948 0.721 RESID 13 (A): CA 52.970 52.970 51.908 1.062 RESID 13 (A): CB 19.290 19.290 18.128 1.162 RESID 13 (A): H 7.880 7.880 8.440 -0.560 RESID 14 (D): N 117.540 117.540 119.266 -1.726 RESID 14 (D): HA 4.649 4.649 4.616 0.033 RESID 14 (D): C 175.649 175.649 175.773 -0.124 RESID 14 (D): CA 53.964 53.964 53.103 0.861 RESID 14 (D): CB 39.683 39.683 40.449 -0.766 RESID 14 (D): H 8.281 8.281 7.808 0.473 RESID 15 (N): N 118.400 118.400 119.355 -0.955 RESID 15 (N): HA 4.686 4.686 4.753 -0.067 RESID 15 (N): C 175.351 175.351 175.049 0.302 RESID 15 (N): CA 53.608 53.608 53.245 0.363 RESID 15 (N): CB 38.942 38.942 38.437 0.505 RESID 15 (N): H 8.137 8.137 7.872 0.265 RESID 16 (Q): N 120.072 120.072 118.090 1.982 RESID 16 (Q): HA 4.360 4.360 4.329 0.031 RESID 16 (Q): C 176.206 176.206 176.207 -0.001 RESID 16 (Q): CA 56.402 56.402 55.896 0.506 RESID 16 (Q): CB 29.169 29.169 27.782 1.387 RESID 16 (Q): H 8.284 8.284 8.250 0.034 RESID 17 (S): N 116.112 116.112 118.202 -2.090 RESID 17 (S): HA 4.440 4.440 4.407 0.033 RESID 17 (S): C 174.568 174.568 174.264 0.304 RESID 17 (S): CA 58.911 58.911 59.218 -0.307 RESID 17 (S): CB 63.897 63.897 62.450 1.447 RESID 17 (S): H 8.211 8.211 8.015 0.196 RESID 18 (E): N 121.378 121.378 126.612 -5.234 RESID 18 (E): HA 4.379 4.379 4.442 -0.063 RESID 18 (E): C 175.934 175.934 175.474 0.460 RESID 18 (E): CA 56.406 56.406 56.208 0.198 RESID 18 (E): CB 29.133 29.133 28.675 0.458 RESID 18 (E): H 8.262 8.262 8.777 -0.515 RESID 19 (C): N 119.418 119.418 120.684 -1.266 RESID 19 (C): HA 4.444 4.444 4.725 -0.281 RESID 19 (C): C 174.568 174.568 175.255 -0.687 RESID 19 (C): CA 58.839 58.839 58.381 0.458 RESID 19 (C): CB 27.973 27.973 28.724 -0.751 RESID 19 (C): H 8.182 8.182 8.125 0.057 RESID 20 (E): N 122.737 122.737 120.319 2.418 RESID 20 (E): HA 4.307 4.307 4.268 0.039 RESID 20 (E): C 176.083 176.083 176.443 -0.360 RESID 20 (E): CA 56.540 56.540 57.532 -0.992 RESID 20 (E): CB 28.866 28.866 30.548 -1.682 RESID 20 (E): H 8.303 8.303 8.223 0.080 RESID 21 (Y): N 119.549 119.549 115.807 3.742 RESID 21 (Y): HA 4.474 4.474 4.255 0.219 RESID 21 (Y): C 175.826 175.826 174.590 1.236 RESID 21 (Y): CA 58.671 58.671 58.712 -0.041 RESID 21 (Y): CB 38.589 38.589 37.852 0.737 RESID 21 (Y): H 7.888 7.888 8.245 -0.357 RESID 22 (T): N 112.218 112.218 111.697 0.521 RESID 22 (T): HA 4.163 4.163 2.854 1.309 RESID 22 (T): C 174.737 174.737 173.635 1.102 RESID 22 (T): CA 62.778 62.778 62.810 -0.033 RESID 22 (T): CB 69.531 69.531 68.715 0.816 RESID 22 (T): H 7.683 7.683 7.111 0.572 RESID 23 (D): N 121.090 121.090 120.715 0.375 RESID 23 (D): HA 4.711 4.711 4.604 0.107 RESID 23 (D): C 176.279 176.279 176.346 -0.067 RESID 23 (D): CA 54.110 54.110 52.736 1.374 RESID 23 (D): CB 39.338 39.338 39.910 -0.572 RESID 23 (D): H 8.059 8.059 7.158 0.901 RESID 24 (W): N 121.546 121.546 120.458 1.088 RESID 24 (W): HA 4.486 4.486 4.417 0.069 RESID 24 (W): C 177.051 177.051 177.225 -0.174 RESID 24 (W): CA 58.828 58.828 58.215 0.613 RESID 24 (W): CB 29.068 29.068 27.899 1.169 RESID 24 (W): H 7.888 7.888 7.231 0.657 RESID 25 (K): N 120.106 120.106 119.934 0.172 RESID 25 (K): HA 3.990 3.990 4.503 -0.513 RESID 25 (K): C 176.764 176.764 175.656 1.108 RESID 25 (K): CA 57.722 57.722 56.726 0.996 RESID 25 (K): CB 32.301 32.301 30.354 1.947 RESID 25 (K): H 7.620 7.620 8.177 -0.557 RESID 26 (S): N 114.114 114.114 116.515 -2.401 RESID 26 (S): HA 4.471 4.471 4.683 -0.212 RESID 26 (S): C 175.124 175.124 175.122 0.002 RESID 26 (S): CA 58.757 58.757 59.677 -0.920 RESID 26 (S): CB 63.812 63.812 64.853 -1.041 RESID 26 (S): H 7.796 7.796 8.061 -0.265 RESID 27 (S): N 116.655 116.655 113.041 3.614 RESID 27 (S): HA 4.386 4.386 4.576 -0.190 RESID 27 (S): C 175.505 175.505 174.150 1.355 RESID 27 (S): CA 59.611 59.611 58.995 0.616 RESID 27 (S): CB 64.117 64.117 64.684 -0.567 RESID 27 (S): H 8.046 8.046 7.967 0.079 RESID 28 (G): N 111.049 111.049 109.944 1.105 RESID 28 (G): C 174.495 174.495 174.001 0.494 RESID 28 (G): CA 46.121 46.121 45.722 0.399 RESID 28 (G): H 8.304 8.304 8.025 0.279 RESID 29 (A): N 121.693 121.693 120.209 1.484 RESID 29 (A): HA 4.349 4.349 3.993 0.356 RESID 29 (A): C 177.695 177.695 176.331 1.364 RESID 29 (A): CA 53.111 53.111 53.257 -0.146 RESID 29 (A): CB 19.964 19.964 18.517 1.447 RESID 29 (A): H 7.941 7.941 7.764 0.177 RESID 30 (L): N 117.996 117.996 117.819 0.177 RESID 30 (L): HA 4.182 4.182 4.495 -0.313 RESID 30 (L): C 177.484 177.484 175.254 2.230 RESID 30 (L): CA 57.970 57.970 54.807 3.163 RESID 30 (L): CB 42.422 42.422 41.937 0.485 RESID 30 (L): H 7.968 7.968 7.687 0.281 RESID 31 (I): N 117.106 117.106 117.588 -0.482 RESID 31 (I): HA 3.939 3.939 4.231 -0.292 RESID 31 (I): C 174.998 174.998 174.828 0.170 RESID 31 (I): CA 65.922 65.922 62.627 3.295 RESID 31 (I): CB 35.108 35.108 37.325 -2.217 RESID 31 (I): H 8.027 8.027 8.025 0.002 RESID 32 (P): HA 4.284 4.284 4.535 -0.251 RESID 32 (P): C 178.663 178.663 178.009 0.654 RESID 32 (P): CA 65.993 65.993 65.321 0.672 RESID 32 (P): CB 31.056 31.056 31.132 -0.076 RESID 33 (A): N 119.031 119.031 118.194 0.837 RESID 33 (A): HA 4.166 4.166 4.228 -0.062 RESID 33 (A): C 178.942 178.942 179.694 -0.752 RESID 33 (A): CA 55.540 55.540 54.483 1.057 RESID 33 (A): CB 18.485 18.485 18.324 0.161 RESID 33 (A): H 7.580 7.580 8.469 -0.889 RESID 34 (I): N 117.923 117.923 118.109 -0.186 RESID 34 (I): HA 3.699 3.699 3.816 -0.117 RESID 34 (I): C 177.833 177.833 177.321 0.512 RESID 34 (I): CA 65.112 65.112 63.780 1.332 RESID 34 (I): CB 37.351 37.351 38.249 -0.898 RESID 34 (I): H 8.234 8.234 7.393 0.841 RESID 35 (Y): N 118.746 118.746 119.404 -0.658 RESID 35 (Y): HA 4.115 4.115 4.210 -0.095 RESID 35 (Y): C 178.044 178.044 178.057 -0.013 RESID 35 (Y): CA 61.758 61.758 62.022 -0.264 RESID 35 (Y): CB 38.015 38.015 38.726 -0.711 RESID 35 (Y): H 8.355 8.355 7.313 1.042 RESID 36 (M): N 117.813 117.813 118.624 -0.811 RESID 36 (M): HA 4.281 4.281 4.368 -0.087 RESID 36 (M): C 178.139 178.139 178.461 -0.322 RESID 36 (M): CA 58.482 58.482 58.711 -0.229 RESID 36 (M): CB 31.716 31.716 32.388 -0.672 RESID 36 (M): H 8.107 8.107 8.119 -0.012 RESID 37 (L): N 120.311 120.311 121.236 -0.925 RESID 37 (L): HA 4.075 4.075 4.184 -0.109 RESID 37 (L): C 178.399 178.399 177.216 1.183 RESID 37 (L): CA 58.470 58.470 57.697 0.773 RESID 37 (L): CB 41.953 41.953 41.942 0.011 RESID 37 (L): H 8.229 8.229 7.906 0.323 RESID 38 (V): N 118.080 118.080 115.580 2.500 RESID 38 (V): HA 3.525 3.525 4.081 -0.556 RESID 38 (V): C 178.139 178.139 176.527 1.612 RESID 38 (V): CA 67.152 67.152 63.292 3.860 RESID 38 (V): CB 31.450 31.450 32.048 -0.598 RESID 38 (V): H 8.363 8.363 7.413 0.950 RESID 39 (F): N 120.151 120.151 121.300 -1.149 RESID 39 (F): HA 4.223 4.223 4.569 -0.346 RESID 39 (F): C 178.544 178.544 175.138 3.406 RESID 39 (F): CA 61.326 61.326 59.512 1.814 RESID 39 (F): CB 38.916 38.916 39.947 -1.031 RESID 39 (F): H 8.306 8.306 8.239 0.067 RESID 40 (L): N 121.004 121.004 115.625 5.379 RESID 40 (L): HA 4.023 4.023 4.469 -0.446 RESID 40 (L): C 179.704 179.704 177.347 2.357 RESID 40 (L): CA 57.938 57.938 55.274 2.664 RESID 40 (L): CB 42.292 42.292 41.503 0.789 RESID 40 (L): H 8.567 8.567 7.287 1.280 RESID 41 (L): N 119.593 119.593 121.171 -1.578 RESID 41 (L): HA 4.061 4.061 4.036 0.025 RESID 41 (L): C 178.966 178.966 177.692 1.274 RESID 41 (L): CA 57.696 57.696 57.087 0.609 RESID 41 (L): CB 41.792 41.792 42.150 -0.358 RESID 41 (L): H 8.503 8.503 7.947 0.556 RESID 42 (G): N 105.838 105.838 102.507 3.331 RESID 42 (G): C 175.587 175.587 173.980 1.607 RESID 42 (G): CA 46.570 46.570 45.030 1.540 RESID 42 (G): H 8.355 8.355 7.964 0.391 RESID 43 (T): N 112.333 112.333 113.618 -1.285 RESID 43 (T): HA 4.290 4.290 4.532 -0.242 RESID 43 (T): C 175.765 175.765 176.411 -0.646 RESID 43 (T): CA 63.680 63.680 61.145 2.535 RESID 43 (T): CB 69.626 69.626 69.809 -0.183 RESID 43 (T): H 7.895 7.895 7.363 0.532 RESID 44 (T): N 112.041 112.041 116.285 -4.244 RESID 44 (T): HA 4.388 4.388 3.909 0.479 RESID 44 (T): C 175.555 175.555 175.770 -0.215 RESID 44 (T): CA 62.732 62.732 64.457 -1.725 RESID 44 (T): CB 70.240 70.240 68.720 1.520 RESID 44 (T): H 7.684 7.684 8.082 -0.398 RESID 45 (G): N 109.756 109.756 108.620 1.136 RESID 45 (G): C 174.948 174.948 173.595 1.353 RESID 45 (G): CA 46.352 46.352 44.771 1.581 RESID 45 (G): H 8.058 8.058 8.226 -0.168 RESID 46 (N): N 117.561 117.561 119.791 -2.230 RESID 46 (N): HA 4.845 4.845 4.401 0.444 RESID 46 (N): C 175.853 175.853 174.710 1.143 RESID 46 (N): CA 54.092 54.092 53.999 0.093 RESID 46 (N): CB 39.513 39.513 38.191 1.322 RESID 46 (N): H 8.202 8.202 8.553 -0.351 RESID 47 (G): N 108.715 108.715 107.546 1.169 RESID 47 (G): C 174.431 174.431 173.473 0.958 RESID 47 (G): CA 47.161 47.161 45.374 1.787 RESID 47 (G): H 8.600 8.600 8.182 0.418 RESID 48 (L): N 120.089 120.089 121.885 -1.796 RESID 48 (L): HA 4.319 4.319 4.927 -0.608 RESID 48 (L): C 179.243 179.243 177.267 1.976 RESID 48 (L): CA 57.316 57.316 55.064 2.252 RESID 48 (L): CB 41.838 41.838 42.990 -1.152 RESID 48 (L): H 8.003 8.003 7.901 0.102 RESID 49 (V): N 120.573 120.573 120.083 0.490 RESID 49 (V): HA 3.821 3.821 3.926 -0.105 RESID 49 (V): C 177.520 177.520 176.640 0.880 RESID 49 (V): CA 66.062 66.062 65.660 0.402 RESID 49 (V): CB 31.488 31.488 31.545 -0.057 RESID 49 (V): H 7.910 7.910 7.957 -0.047 RESID 50 (L): N 119.718 119.718 117.691 2.027 RESID 50 (L): HA 4.027 4.027 4.441 -0.414 RESID 50 (L): C 178.169 178.169 178.464 -0.295 RESID 50 (L): CA 58.052 58.052 57.134 0.918 RESID 50 (L): CB 41.741 41.741 40.199 1.542 RESID 50 (L): H 7.860 7.860 8.090 -0.230 RESID 51 (W): N 118.071 118.071 121.388 -3.317 RESID 51 (W): HA 4.542 4.542 4.495 0.047 RESID 51 (W): C 177.296 177.296 177.432 -0.136 RESID 51 (W): CA 59.918 59.918 60.798 -0.881 RESID 51 (W): CB 29.975 29.975 28.921 1.054 RESID 51 (W): H 8.109 8.109 8.214 -0.105 RESID 52 (T): N 113.243 113.243 116.433 -3.190 RESID 52 (T): HA 3.773 3.773 3.455 0.318 RESID 52 (T): C 176.402 176.402 176.196 0.206 RESID 52 (T): CA 66.690 66.690 66.937 -0.247 RESID 52 (T): CB 68.921 68.921 68.450 0.471 RESID 52 (T): H 8.072 8.072 7.701 0.371 RESID 53 (V): N 120.307 120.307 121.489 -1.182 RESID 53 (V): HA 3.663 3.663 3.599 0.064 RESID 53 (V): C 177.362 177.362 177.324 0.038 RESID 53 (V): CA 66.292 66.292 66.452 -0.160 RESID 53 (V): CB 31.717 31.717 31.293 0.424 RESID 53 (V): H 8.006 8.006 7.370 0.636 RESID 54 (F): N 119.041 119.041 118.755 0.286 RESID 54 (F): HA 4.228 4.228 3.994 0.234 RESID 54 (F): C 177.476 177.476 176.796 0.680 RESID 54 (F): CA 60.892 60.892 61.809 -0.917 RESID 54 (F): CB 38.596 38.596 39.008 -0.412 RESID 54 (F): H 8.143 8.143 7.886 0.257 RESID 55 (R): N 117.543 117.543 117.527 0.016 RESID 55 (R): HA 3.863 3.863 3.903 -0.040 RESID 55 (R): C 177.832 177.832 178.413 -0.581 RESID 55 (R): CA 57.706 57.706 58.268 -0.562 RESID 55 (R): CB 29.476 29.476 29.651 -0.175 RESID 55 (R): H 8.112 8.112 7.178 0.934 RESID 56 (K): N 118.390 118.390 120.883 -2.493 RESID 56 (K): HA 4.163 4.163 3.952 0.211 RESID 56 (K): C 177.400 177.400 179.314 -1.914 RESID 56 (K): CA 57.710 57.710 58.889 -1.179 RESID 56 (K): CB 32.779 32.779 32.206 0.573 RESID 56 (K): H 7.789 7.789 8.165 -0.376 RESID 57 (K): N 118.190 118.190 118.669 -0.479 RESID 57 (K): HA 4.259 4.259 4.191 0.068 RESID 57 (K): C 176.791 176.791 177.337 -0.546 RESID 57 (K): CA 56.425 56.425 56.538 -0.113 RESID 57 (K): CB 32.823 32.823 30.435 2.388 RESID 57 (K): H 7.821 7.821 7.547 0.274 RESID 58 (G): N 107.289 107.289 108.279 -0.990 RESID 58 (G): C 173.607 173.607 175.784 -2.177 RESID 58 (G): CA 45.474 45.474 46.658 -1.184 RESID 58 (G): H 7.927 7.927 8.309 -0.382 RESID 59 (H): N 116.847 116.847 118.695 -1.848 RESID 59 (H): HA 4.693 4.693 4.302 0.391 RESID 59 (H): C 174.153 174.153 175.201 -1.048 RESID 59 (H): CA 55.158 55.158 56.933 -1.775 RESID 59 (H): CB 28.915 28.915 29.957 -1.042 RESID 59 (H): H 8.120 8.120 7.537 0.583 RESID 60 (H): N 118.028 118.028 116.493 1.535 RESID 60 (H): HA 4.692 4.692 4.152 0.540 RESID 60 (H): C 173.987 173.987 173.747 0.240 RESID 60 (H): CA 55.508 55.508 56.563 -1.056 RESID 60 (H): CB 28.825 28.825 29.022 -0.197 RESID 60 (H): H 8.328 8.328 8.449 -0.121 RESID 61 (H): N 118.101 118.101 113.057 5.044 RESID 61 (H): HA 4.690 4.690 4.071 0.619 RESID 61 (H): C 174.032 174.032 174.907 -0.875 RESID 61 (H): CA 55.718 55.718 55.511 0.207 RESID 61 (H): CB 28.895 28.895 30.011 -1.115 RESID 61 (H): H 8.351 8.351 8.079 0.272 RESID 62 (H): N 118.704 118.704 119.208 -0.504 RESID 62 (H): HA 4.701 4.701 3.717 0.984 RESID 62 (H): C 173.803 173.803 174.922 -1.119 RESID 62 (H): CA 55.604 55.604 57.603 -1.999 RESID 62 (H): CB 29.163 29.163 29.535 -0.372 RESID 62 (H): H 8.381 8.381 8.105 0.276 RESID 63 (H): N 118.853 118.853 115.177 3.676 RESID 63 (H): HA 4.681 4.681 4.238 0.443 RESID 63 (H): C 173.576 173.576 174.603 -1.027 RESID 63 (H): CA 55.698 55.698 55.041 0.658 RESID 63 (H): CB 29.133 29.133 29.211 -0.078 RESID 63 (H): H 8.299 8.299 7.638 0.661 N HA C CA CB H RESID 3 (E): 2.218 0.261 0.562 -0.588 0.218 -0.340 RESID 4 (G): 1.553 ----- 0.094 0.691 ----- 0.193 RESID 5 (G): -1.900 ----- 0.319 0.711 ----- 0.038 RESID 6 (D): -5.077 -0.054 0.450 -0.106 -1.863 -0.408 RESID 7 (F): -5.991 -0.088 1.805 -0.134 -1.630 -0.228 RESID 8 (D): -6.364 -0.197 1.237 0.105 -1.858 -0.178 RESID 9 (N): -0.386 0.398 1.143 1.679 -0.390 0.292 RESID 10 (Y): -3.048 0.341 -0.023 -0.908 0.752 0.155 RESID 11 (Y): 2.242 0.687 0.722 1.099 0.585 0.299 RESID 12 (G): 2.597 ----- 0.373 0.576 ----- -0.331 RESID 13 (A): -5.507 -0.124 0.721 1.062 1.162 -0.560 RESID 14 (D): -1.726 0.033 -0.124 0.861 -0.766 0.473 RESID 15 (N): -0.955 -0.067 0.302 0.363 0.505 0.265 RESID 16 (Q): 1.982 0.031 -0.001 0.506 1.387 0.034 RESID 17 (S): -2.090 0.033 0.304 -0.307 1.447 0.196 RESID 18 (E): -5.234 -0.063 0.460 0.198 0.458 -0.515 RESID 19 (C): -1.266 -0.281 -0.687 0.458 -0.751 0.057 RESID 20 (E): 2.418 0.039 -0.360 -0.992 -1.682 0.080 RESID 21 (Y): 3.742 0.219 1.236 -0.041 0.737 -0.357 RESID 22 (T): 0.521 1.309 1.102 -0.033 0.816 0.572 RESID 23 (D): 0.375 0.107 -0.067 1.374 -0.572 0.901 RESID 24 (W): 1.088 0.069 -0.174 0.613 1.169 0.657 RESID 25 (K): 0.172 -0.513 1.108 0.996 1.947 -0.557 RESID 26 (S): -2.401 -0.212 0.002 -0.920 -1.041 -0.265 RESID 27 (S): 3.614 -0.190 1.355 0.616 -0.567 0.079 RESID 28 (G): 1.105 ----- 0.494 0.399 ----- 0.279 RESID 29 (A): 1.484 0.356 1.364 -0.146 1.447 0.177 RESID 30 (L): 0.177 -0.313 2.230 3.163 0.485 0.281 RESID 31 (I): -0.482 -0.292 0.170 3.295 -2.217 0.002 RESID 32 (P): ----- -0.251 0.654 0.672 -0.076 ----- RESID 33 (A): 0.837 -0.062 -0.752 1.057 0.161 -0.889 RESID 34 (I): -0.186 -0.117 0.512 1.332 -0.898 0.841 RESID 35 (Y): -0.658 -0.095 -0.013 -0.264 -0.711 1.042 RESID 36 (M): -0.811 -0.087 -0.322 -0.229 -0.672 -0.012 RESID 37 (L): -0.925 -0.109 1.183 0.773 0.011 0.323 RESID 38 (V): 2.500 -0.556 1.612 3.860 -0.598 0.950 RESID 39 (F): -1.149 -0.346 3.406 1.814 -1.031 0.067 RESID 40 (L): 5.379 -0.446 2.357 2.664 0.789 1.280 RESID 41 (L): -1.578 0.025 1.274 0.609 -0.358 0.556 RESID 42 (G): 3.331 ----- 1.607 1.540 ----- 0.391 RESID 43 (T): -1.285 -0.242 -0.646 2.535 -0.183 0.532 RESID 44 (T): -4.244 0.479 -0.215 -1.725 1.520 -0.398 RESID 45 (G): 1.136 ----- 1.353 1.581 ----- -0.168 RESID 46 (N): -2.230 0.444 1.143 0.093 1.322 -0.351 RESID 47 (G): 1.169 ----- 0.958 1.787 ----- 0.418 RESID 48 (L): -1.796 -0.608 1.976 2.252 -1.152 0.102 RESID 49 (V): 0.490 -0.105 0.880 0.402 -0.057 -0.047 RESID 50 (L): 2.027 -0.414 -0.295 0.918 1.542 -0.230 RESID 51 (W): -3.317 0.047 -0.136 -0.881 1.054 -0.105 RESID 52 (T): -3.190 0.318 0.206 -0.247 0.471 0.371 RESID 53 (V): -1.182 0.064 0.038 -0.160 0.424 0.636 RESID 54 (F): 0.286 0.234 0.680 -0.917 -0.412 0.257 RESID 55 (R): 0.016 -0.040 -0.581 -0.562 -0.175 0.934 RESID 56 (K): -2.493 0.211 -1.914 -1.179 0.573 -0.376 RESID 57 (K): -0.479 0.068 -0.546 -0.113 2.388 0.274 RESID 58 (G): -0.990 ----- -2.177 -1.184 ----- -0.382 RESID 59 (H): -1.848 0.391 -1.048 -1.775 -1.042 0.583 RESID 60 (H): 1.535 0.540 0.240 -1.056 -0.197 -0.121 RESID 61 (H): 5.044 0.619 -0.875 0.207 -1.115 0.272 RESID 62 (H): -0.504 0.984 -1.119 -1.999 -0.372 0.276 RESID 63 (H): 3.676 0.443 -1.027 0.658 -0.078 0.661 DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 61 Average Difference: 0.268 +/- 2.624 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 64 Average Difference: -0.066 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 62 Average Difference: -0.390 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 62 Average Difference: -0.445 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 54 Average Difference: -0.002 +/- 1.051 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 61 Average Difference: -0.152 +/- 0.446 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 122.333 0.429 RESID 2 (E): HA 4.438 4.438 4.027 0.411 RESID 2 (E): C 175.581 175.581 176.005 -0.424 RESID 2 (E): CA 56.360 56.360 56.600 -0.240 RESID 2 (E): CB 29.582 29.582 29.265 0.317 RESID 2 (E): H 8.628 8.628 8.499 0.129 RESID 3 (E): N 121.071 121.071 122.518 -1.447 RESID 3 (E): HA 4.381 4.381 4.322 0.059 RESID 3 (E): C 176.457 176.457 176.310 0.147 RESID 3 (E): CA 56.348 56.348 56.511 -0.163 RESID 3 (E): CB 29.199 29.199 28.057 1.142 RESID 3 (E): H 8.393 8.393 8.520 -0.127 RESID 4 (G): N 109.717 109.717 108.120 1.597 RESID 4 (G): C 174.677 174.677 174.580 0.097 RESID 4 (G): CA 45.641 45.641 44.998 0.643 RESID 4 (G): H 8.377 8.377 7.723 0.654 RESID 5 (G): N 108.373 108.373 110.131 -1.758 RESID 5 (G): C 174.047 174.047 173.368 0.679 RESID 5 (G): CA 45.572 45.572 44.721 0.850 RESID 5 (G): H 8.115 8.115 8.165 -0.050 RESID 6 (D): N 118.996 118.996 120.099 -1.103 RESID 6 (D): HA 4.649 4.649 4.783 -0.134 RESID 6 (D): C 175.903 175.903 175.052 0.851 RESID 6 (D): CA 54.045 54.045 53.530 0.515 RESID 6 (D): CB 39.344 39.344 42.435 -3.091 RESID 6 (D): H 8.166 8.166 8.280 -0.114 RESID 7 (F): N 119.750 119.750 122.468 -2.718 RESID 7 (F): HA 4.550 4.550 4.556 -0.006 RESID 7 (F): C 175.919 175.919 174.769 1.150 RESID 7 (F): CA 58.932 58.932 58.172 0.760 RESID 7 (F): CB 39.180 39.180 39.756 -0.576 RESID 7 (F): H 8.151 8.151 8.548 -0.397 RESID 8 (D): N 118.526 118.526 125.300 -6.774 RESID 8 (D): HA 4.498 4.498 4.734 -0.236 RESID 8 (D): C 175.787 175.787 174.437 1.350 RESID 8 (D): CA 54.635 54.635 54.492 0.142 RESID 8 (D): CB 39.203 39.203 41.192 -1.989 RESID 8 (D): H 8.161 8.161 8.315 -0.154 RESID 9 (N): N 117.291 117.291 117.280 0.011 RESID 9 (N): HA 4.571 4.571 4.802 -0.231 RESID 9 (N): C 175.142 175.142 174.428 0.714 RESID 9 (N): CA 53.934 53.934 52.822 1.112 RESID 9 (N): CB 38.792 38.792 38.945 -0.153 RESID 9 (N): H 8.013 8.013 7.697 0.316 RESID 10 (Y): N 119.112 119.112 120.635 -1.523 RESID 10 (Y): HA 4.446 4.446 4.229 0.217 RESID 10 (Y): C 175.513 175.513 176.415 -0.902 RESID 10 (Y): CA 58.974 58.974 59.684 -0.710 RESID 10 (Y): CB 38.883 38.883 37.956 0.927 RESID 10 (Y): H 7.848 7.848 7.878 -0.030 RESID 11 (Y): N 119.438 119.438 118.749 0.689 RESID 11 (Y): HA 4.507 4.507 4.463 0.044 RESID 11 (Y): C 175.939 175.939 175.812 0.127 RESID 11 (Y): CA 58.297 58.297 58.518 -0.221 RESID 11 (Y): CB 38.967 38.967 38.752 0.215 RESID 11 (Y): H 7.849 7.849 7.565 0.284 RESID 12 (G): N 109.685 109.685 110.580 -0.895 RESID 12 (G): C 174.099 174.099 174.018 0.081 RESID 12 (G): CA 45.545 45.545 45.237 0.308 RESID 12 (G): H 7.792 7.792 8.324 -0.532 RESID 13 (A): N 123.072 123.072 128.405 -5.333 RESID 13 (A): HA 4.275 4.275 4.530 -0.255 RESID 13 (A): C 177.669 177.669 177.009 0.660 RESID 13 (A): CA 52.970 52.970 51.984 0.986 RESID 13 (A): CB 19.290 19.290 18.242 1.048 RESID 13 (A): H 7.880 7.880 8.539 -0.659 RESID 14 (D): N 117.540 117.540 122.289 -4.749 RESID 14 (D): HA 4.649 4.649 4.734 -0.085 RESID 14 (D): C 175.649 175.649 175.360 0.289 RESID 14 (D): CA 53.964 53.964 54.564 -0.600 RESID 14 (D): CB 39.683 39.683 39.156 0.527 RESID 14 (D): H 8.281 8.281 8.462 -0.181 RESID 15 (N): N 118.400 118.400 119.048 -0.648 RESID 15 (N): HA 4.686 4.686 4.869 -0.183 RESID 15 (N): C 175.351 175.351 174.379 0.972 RESID 15 (N): CA 53.608 53.608 53.209 0.399 RESID 15 (N): CB 38.942 38.942 39.994 -1.052 RESID 15 (N): H 8.137 8.137 7.770 0.367 RESID 16 (Q): N 120.072 120.072 118.453 1.619 RESID 16 (Q): HA 4.360 4.360 4.027 0.333 RESID 16 (Q): C 176.206 176.206 174.700 1.506 RESID 16 (Q): CA 56.402 56.402 56.853 -0.451 RESID 16 (Q): CB 29.169 29.169 26.421 2.748 RESID 16 (Q): H 8.284 8.284 8.498 -0.214 RESID 17 (S): N 116.112 116.112 113.880 2.232 RESID 17 (S): HA 4.440 4.440 4.579 -0.139 RESID 17 (S): C 174.568 174.568 173.389 1.179 RESID 17 (S): CA 58.911 58.911 57.249 1.661 RESID 17 (S): CB 63.897 63.897 65.694 -1.797 RESID 17 (S): H 8.211 8.211 7.970 0.241 RESID 18 (E): N 121.378 121.378 124.823 -3.445 RESID 18 (E): HA 4.379 4.379 4.247 0.132 RESID 18 (E): C 175.934 175.934 175.839 0.095 RESID 18 (E): CA 56.406 56.406 57.040 -0.634 RESID 18 (E): CB 29.133 29.133 28.507 0.626 RESID 18 (E): H 8.262 8.262 8.754 -0.492 RESID 19 (C): N 119.418 119.418 122.520 -3.102 RESID 19 (C): HA 4.444 4.444 4.827 -0.383 RESID 19 (C): C 174.568 174.568 173.976 0.592 RESID 19 (C): CA 58.839 58.839 56.849 1.990 RESID 19 (C): CB 27.973 27.973 30.314 -2.341 RESID 19 (C): H 8.182 8.182 8.064 0.118 RESID 20 (E): N 122.737 122.737 116.950 5.787 RESID 20 (E): HA 4.307 4.307 4.003 0.304 RESID 20 (E): C 176.083 176.083 175.059 1.024 RESID 20 (E): CA 56.540 56.540 57.890 -1.350 RESID 20 (E): CB 28.866 28.866 28.747 0.119 RESID 20 (E): H 8.303 8.303 8.696 -0.393 RESID 21 (Y): N 119.549 119.549 112.208 7.341 RESID 21 (Y): HA 4.474 4.474 4.262 0.212 RESID 21 (Y): C 175.826 175.826 173.943 1.883 RESID 21 (Y): CA 58.671 58.671 58.603 0.068 RESID 21 (Y): CB 38.589 38.589 38.011 0.578 RESID 21 (Y): H 7.888 7.888 7.957 -0.069 RESID 22 (T): N 112.218 112.218 112.909 -0.691 RESID 22 (T): HA 4.163 4.163 3.090 1.073 RESID 22 (T): C 174.737 174.737 173.559 1.178 RESID 22 (T): CA 62.778 62.778 62.931 -0.153 RESID 22 (T): CB 69.531 69.531 68.730 0.801 RESID 22 (T): H 7.683 7.683 7.254 0.429 RESID 23 (D): N 121.090 121.090 117.471 3.619 RESID 23 (D): HA 4.711 4.711 4.488 0.223 RESID 23 (D): C 176.279 176.279 176.207 0.072 RESID 23 (D): CA 54.110 54.110 52.936 1.174 RESID 23 (D): CB 39.338 39.338 40.405 -1.067 RESID 23 (D): H 8.059 8.059 7.680 0.379 RESID 24 (W): N 121.546 121.546 118.978 2.568 RESID 24 (W): HA 4.486 4.486 4.389 0.097 RESID 24 (W): C 177.051 177.051 177.711 -0.660 RESID 24 (W): CA 58.828 58.828 57.953 0.875 RESID 24 (W): CB 29.068 29.068 28.029 1.039 RESID 24 (W): H 7.888 7.888 7.011 0.877 RESID 25 (K): N 120.106 120.106 119.840 0.266 RESID 25 (K): HA 3.990 3.990 4.193 -0.203 RESID 25 (K): C 176.764 176.764 177.379 -0.615 RESID 25 (K): CA 57.722 57.722 57.122 0.600 RESID 25 (K): CB 32.301 32.301 32.348 -0.047 RESID 25 (K): H 7.620 7.620 8.109 -0.489 RESID 26 (S): N 114.114 114.114 114.531 -0.417 RESID 26 (S): HA 4.471 4.471 4.416 0.055 RESID 26 (S): C 175.124 175.124 173.686 1.438 RESID 26 (S): CA 58.757 58.757 59.333 -0.576 RESID 26 (S): CB 63.812 63.812 63.147 0.665 RESID 26 (S): H 7.796 7.796 8.501 -0.705 RESID 27 (S): N 116.655 116.655 113.112 3.543 RESID 27 (S): HA 4.386 4.386 4.537 -0.151 RESID 27 (S): C 175.505 175.505 174.810 0.695 RESID 27 (S): CA 59.611 59.611 59.004 0.607 RESID 27 (S): CB 64.117 64.117 64.737 -0.620 RESID 27 (S): H 8.046 8.046 8.098 -0.052 RESID 28 (G): N 111.049 111.049 110.104 0.945 RESID 28 (G): C 174.495 174.495 174.016 0.479 RESID 28 (G): CA 46.121 46.121 45.201 0.920 RESID 28 (G): H 8.304 8.304 8.022 0.282 RESID 29 (A): N 121.693 121.693 120.217 1.476 RESID 29 (A): HA 4.349 4.349 4.138 0.211 RESID 29 (A): C 177.695 177.695 177.043 0.652 RESID 29 (A): CA 53.111 53.111 52.754 0.357 RESID 29 (A): CB 19.964 19.964 18.580 1.384 RESID 29 (A): H 7.941 7.941 7.798 0.143 RESID 30 (L): N 117.996 117.996 122.887 -4.891 RESID 30 (L): HA 4.182 4.182 4.520 -0.338 RESID 30 (L): C 177.484 177.484 176.439 1.045 RESID 30 (L): CA 57.970 57.970 54.854 3.116 RESID 30 (L): CB 42.422 42.422 41.378 1.044 RESID 30 (L): H 7.968 7.968 8.542 -0.574 RESID 31 (I): N 117.106 117.106 118.197 -1.091 RESID 31 (I): HA 3.939 3.939 4.167 -0.228 RESID 31 (I): C 174.998 174.998 174.639 0.359 RESID 31 (I): CA 65.922 65.922 62.523 3.400 RESID 31 (I): CB 35.108 35.108 36.578 -1.470 RESID 31 (I): H 8.027 8.027 7.711 0.316 RESID 32 (P): HA 4.284 4.284 4.657 -0.373 RESID 32 (P): C 178.663 178.663 177.761 0.902 RESID 32 (P): CA 65.993 65.993 64.981 1.012 RESID 32 (P): CB 31.056 31.056 31.089 -0.033 RESID 33 (A): N 119.031 119.031 119.936 -0.905 RESID 33 (A): HA 4.166 4.166 4.340 -0.174 RESID 33 (A): C 178.942 178.942 179.632 -0.690 RESID 33 (A): CA 55.540 55.540 54.494 1.046 RESID 33 (A): CB 18.485 18.485 18.498 -0.013 RESID 33 (A): H 7.580 7.580 8.385 -0.805 RESID 34 (I): N 117.923 117.923 118.718 -0.795 RESID 34 (I): HA 3.699 3.699 3.807 -0.108 RESID 34 (I): C 177.833 177.833 177.118 0.715 RESID 34 (I): CA 65.112 65.112 63.916 1.196 RESID 34 (I): CB 37.351 37.351 38.079 -0.728 RESID 34 (I): H 8.234 8.234 7.472 0.762 RESID 35 (Y): N 118.746 118.746 119.064 -0.318 RESID 35 (Y): HA 4.115 4.115 4.142 -0.027 RESID 35 (Y): C 178.044 178.044 178.401 -0.357 RESID 35 (Y): CA 61.758 61.758 61.895 -0.137 RESID 35 (Y): CB 38.015 38.015 38.409 -0.394 RESID 35 (Y): H 8.355 8.355 7.426 0.929 RESID 36 (M): N 117.813 117.813 117.490 0.323 RESID 36 (M): HA 4.281 4.281 4.161 0.120 RESID 36 (M): C 178.139 178.139 177.816 0.323 RESID 36 (M): CA 58.482 58.482 59.120 -0.638 RESID 36 (M): CB 31.716 31.716 32.520 -0.804 RESID 36 (M): H 8.107 8.107 7.763 0.344 RESID 37 (L): N 120.311 120.311 119.323 0.988 RESID 37 (L): HA 4.075 4.075 4.141 -0.066 RESID 37 (L): C 178.399 178.399 178.020 0.379 RESID 37 (L): CA 58.470 58.470 57.987 0.483 RESID 37 (L): CB 41.953 41.953 41.686 0.267 RESID 37 (L): H 8.229 8.229 7.900 0.329 RESID 38 (V): N 118.080 118.080 116.860 1.220 RESID 38 (V): HA 3.525 3.525 4.097 -0.572 RESID 38 (V): C 178.139 178.139 176.613 1.526 RESID 38 (V): CA 67.152 67.152 63.482 3.670 RESID 38 (V): CB 31.450 31.450 32.982 -1.532 RESID 38 (V): H 8.363 8.363 7.529 0.834 RESID 39 (F): N 120.151 120.151 120.845 -0.694 RESID 39 (F): HA 4.223 4.223 4.586 -0.363 RESID 39 (F): C 178.544 178.544 175.883 2.661 RESID 39 (F): CA 61.326 61.326 60.881 0.445 RESID 39 (F): CB 38.916 38.916 41.880 -2.964 RESID 39 (F): H 8.306 8.306 8.268 0.038 RESID 40 (L): N 121.004 121.004 118.463 2.541 RESID 40 (L): HA 4.023 4.023 4.787 -0.764 RESID 40 (L): C 179.704 179.704 178.059 1.645 RESID 40 (L): CA 57.938 57.938 56.422 1.516 RESID 40 (L): CB 42.292 42.292 41.662 0.630 RESID 40 (L): H 8.567 8.567 8.660 -0.093 RESID 41 (L): N 119.593 119.593 121.906 -2.313 RESID 41 (L): HA 4.061 4.061 4.010 0.051 RESID 41 (L): C 178.966 178.966 177.573 1.393 RESID 41 (L): CA 57.696 57.696 57.480 0.216 RESID 41 (L): CB 41.792 41.792 42.259 -0.467 RESID 41 (L): H 8.503 8.503 7.850 0.653 RESID 42 (G): N 105.838 105.838 101.919 3.919 RESID 42 (G): C 175.587 175.587 173.518 2.069 RESID 42 (G): CA 46.570 46.570 45.297 1.273 RESID 42 (G): H 8.355 8.355 8.013 0.342 RESID 43 (T): N 112.333 112.333 113.341 -1.008 RESID 43 (T): HA 4.290 4.290 4.438 -0.148 RESID 43 (T): C 175.765 175.765 174.650 1.115 RESID 43 (T): CA 63.680 63.680 61.730 1.950 RESID 43 (T): CB 69.626 69.626 69.605 0.021 RESID 43 (T): H 7.895 7.895 7.857 0.038 RESID 44 (T): N 112.041 112.041 117.816 -5.775 RESID 44 (T): HA 4.388 4.388 4.216 0.172 RESID 44 (T): C 175.555 175.555 176.097 -0.542 RESID 44 (T): CA 62.732 62.732 64.402 -1.670 RESID 44 (T): CB 70.240 70.240 69.414 0.826 RESID 44 (T): H 7.684 7.684 7.982 -0.298 RESID 45 (G): N 109.756 109.756 110.384 -0.628 RESID 45 (G): C 174.948 174.948 173.511 1.437 RESID 45 (G): CA 46.352 46.352 45.200 1.152 RESID 45 (G): H 8.058 8.058 8.558 -0.500 RESID 46 (N): N 117.561 117.561 117.752 -0.191 RESID 46 (N): HA 4.845 4.845 4.554 0.291 RESID 46 (N): C 175.853 175.853 176.042 -0.189 RESID 46 (N): CA 54.092 54.092 53.534 0.558 RESID 46 (N): CB 39.513 39.513 36.891 2.622 RESID 46 (N): H 8.202 8.202 8.019 0.183 RESID 47 (G): N 108.715 108.715 108.153 0.562 RESID 47 (G): C 174.431 174.431 174.177 0.254 RESID 47 (G): CA 47.161 47.161 46.115 1.046 RESID 47 (G): H 8.600 8.600 8.856 -0.256 RESID 48 (L): N 120.089 120.089 119.660 0.429 RESID 48 (L): HA 4.319 4.319 4.408 -0.089 RESID 48 (L): C 179.243 179.243 177.597 1.646 RESID 48 (L): CA 57.316 57.316 56.356 0.960 RESID 48 (L): CB 41.838 41.838 42.119 -0.281 RESID 48 (L): H 8.003 8.003 7.736 0.267 RESID 49 (V): N 120.573 120.573 119.325 1.248 RESID 49 (V): HA 3.821 3.821 3.907 -0.086 RESID 49 (V): C 177.520 177.520 177.523 -0.003 RESID 49 (V): CA 66.062 66.062 65.851 0.211 RESID 49 (V): CB 31.488 31.488 31.205 0.283 RESID 49 (V): H 7.910 7.910 8.268 -0.358 RESID 50 (L): N 119.718 119.718 118.948 0.770 RESID 50 (L): HA 4.027 4.027 4.454 -0.427 RESID 50 (L): C 178.169 178.169 178.213 -0.044 RESID 50 (L): CA 58.052 58.052 56.857 1.195 RESID 50 (L): CB 41.741 41.741 41.496 0.245 RESID 50 (L): H 7.860 7.860 7.953 -0.093 RESID 51 (W): N 118.071 118.071 122.451 -4.380 RESID 51 (W): HA 4.542 4.542 4.423 0.119 RESID 51 (W): C 177.296 177.296 177.130 0.166 RESID 51 (W): CA 59.918 59.918 59.841 0.077 RESID 51 (W): CB 29.975 29.975 28.843 1.132 RESID 51 (W): H 8.109 8.109 8.237 -0.128 RESID 52 (T): N 113.243 113.243 116.404 -3.161 RESID 52 (T): HA 3.773 3.773 3.514 0.259 RESID 52 (T): C 176.402 176.402 175.670 0.732 RESID 52 (T): CA 66.690 66.690 66.273 0.417 RESID 52 (T): CB 68.921 68.921 69.094 -0.173 RESID 52 (T): H 8.072 8.072 7.703 0.369 RESID 53 (V): N 120.307 120.307 120.653 -0.346 RESID 53 (V): HA 3.663 3.663 3.666 -0.003 RESID 53 (V): C 177.362 177.362 177.038 0.324 RESID 53 (V): CA 66.292 66.292 65.680 0.612 RESID 53 (V): CB 31.717 31.717 31.407 0.310 RESID 53 (V): H 8.006 8.006 7.639 0.367 RESID 54 (F): N 119.041 119.041 116.298 2.743 RESID 54 (F): HA 4.228 4.228 4.436 -0.208 RESID 54 (F): C 177.476 177.476 175.182 2.294 RESID 54 (F): CA 60.892 60.892 58.770 2.122 RESID 54 (F): CB 38.596 38.596 39.194 -0.598 RESID 54 (F): H 8.143 8.143 7.512 0.631 RESID 55 (R): N 117.543 117.543 118.742 -1.199 RESID 55 (R): HA 3.863 3.863 4.185 -0.322 RESID 55 (R): C 177.832 177.832 177.808 0.024 RESID 55 (R): CA 57.706 57.706 57.035 0.672 RESID 55 (R): CB 29.476 29.476 30.952 -1.476 RESID 55 (R): H 8.112 8.112 7.505 0.607 RESID 56 (K): N 118.390 118.390 118.719 -0.329 RESID 56 (K): HA 4.163 4.163 4.086 0.077 RESID 56 (K): C 177.400 177.400 178.759 -1.359 RESID 56 (K): CA 57.710 57.710 58.591 -0.881 RESID 56 (K): CB 32.779 32.779 32.154 0.625 RESID 56 (K): H 7.789 7.789 7.623 0.166 RESID 57 (K): N 118.190 118.190 122.274 -4.084 RESID 57 (K): HA 4.259 4.259 4.393 -0.134 RESID 57 (K): C 176.791 176.791 176.010 0.781 RESID 57 (K): CA 56.425 56.425 55.771 0.654 RESID 57 (K): CB 32.823 32.823 31.116 1.707 RESID 57 (K): H 7.821 7.821 7.630 0.191 RESID 58 (G): N 107.289 107.289 109.228 -1.939 RESID 58 (G): C 173.607 173.607 173.730 -0.123 RESID 58 (G): CA 45.474 45.474 45.077 0.397 RESID 58 (G): H 7.927 7.927 8.176 -0.249 RESID 59 (H): N 116.847 116.847 121.009 -4.162 RESID 59 (H): HA 4.693 4.693 4.610 0.083 RESID 59 (H): C 174.153 174.153 175.153 -1.000 RESID 59 (H): CA 55.158 55.158 55.930 -0.772 RESID 59 (H): CB 28.915 28.915 31.390 -2.475 RESID 59 (H): H 8.120 8.120 8.003 0.117 RESID 60 (H): N 118.028 118.028 119.170 -1.142 RESID 60 (H): HA 4.692 4.692 4.498 0.194 RESID 60 (H): C 173.987 173.987 176.001 -2.014 RESID 60 (H): CA 55.508 55.508 56.635 -1.127 RESID 60 (H): CB 28.825 28.825 29.974 -1.149 RESID 60 (H): H 8.328 8.328 8.641 -0.313 RESID 61 (H): N 118.101 118.101 120.695 -2.594 RESID 61 (H): HA 4.690 4.690 4.726 -0.036 RESID 61 (H): C 174.032 174.032 174.857 -0.825 RESID 61 (H): CA 55.718 55.718 55.502 0.216 RESID 61 (H): CB 28.895 28.895 28.323 0.572 RESID 61 (H): H 8.351 8.351 8.754 -0.403 RESID 62 (H): N 118.704 118.704 124.806 -6.102 RESID 62 (H): HA 4.701 4.701 4.468 0.233 RESID 62 (H): C 173.803 173.803 175.775 -1.972 RESID 62 (H): CA 55.604 55.604 56.433 -0.829 RESID 62 (H): CB 29.163 29.163 28.706 0.457 RESID 62 (H): H 8.381 8.381 8.635 -0.254 RESID 63 (H): N 118.853 118.853 123.252 -4.399 RESID 63 (H): HA 4.681 4.681 4.562 0.119 RESID 63 (H): C 173.576 173.576 176.138 -2.562 RESID 63 (H): CA 55.698 55.698 55.352 0.346 RESID 63 (H): CB 29.133 29.133 30.231 -1.098 RESID 63 (H): H 8.299 8.299 8.500 -0.201 N HA C CA CB H RESID 3 (E): -1.447 0.059 0.147 -0.163 1.142 -0.127 RESID 4 (G): 1.597 ----- 0.097 0.643 ----- 0.654 RESID 5 (G): -1.758 ----- 0.679 0.850 ----- -0.050 RESID 6 (D): -1.103 -0.134 0.851 0.515 -3.091 -0.114 RESID 7 (F): -2.718 -0.006 1.150 0.760 -0.576 -0.397 RESID 8 (D): -6.774 -0.236 1.350 0.142 -1.989 -0.154 RESID 9 (N): 0.011 -0.231 0.714 1.112 -0.153 0.316 RESID 10 (Y): -1.523 0.217 -0.902 -0.710 0.927 -0.030 RESID 11 (Y): 0.689 0.044 0.127 -0.221 0.215 0.284 RESID 12 (G): -0.895 ----- 0.081 0.308 ----- -0.532 RESID 13 (A): -5.333 -0.255 0.660 0.986 1.048 -0.659 RESID 14 (D): -4.749 -0.085 0.289 -0.600 0.527 -0.181 RESID 15 (N): -0.648 -0.183 0.972 0.399 -1.052 0.367 RESID 16 (Q): 1.619 0.333 1.506 -0.451 2.748 -0.214 RESID 17 (S): 2.232 -0.139 1.179 1.661 -1.797 0.241 RESID 18 (E): -3.445 0.132 0.095 -0.634 0.626 -0.492 RESID 19 (C): -3.102 -0.383 0.592 1.990 -2.341 0.118 RESID 20 (E): 5.787 0.304 1.024 -1.350 0.119 -0.393 RESID 21 (Y): 7.341 0.212 1.883 0.068 0.578 -0.069 RESID 22 (T): -0.691 1.073 1.178 -0.153 0.801 0.429 RESID 23 (D): 3.619 0.223 0.072 1.174 -1.067 0.379 RESID 24 (W): 2.568 0.097 -0.660 0.875 1.039 0.877 RESID 25 (K): 0.266 -0.203 -0.615 0.600 -0.047 -0.489 RESID 26 (S): -0.417 0.055 1.438 -0.576 0.665 -0.705 RESID 27 (S): 3.543 -0.151 0.695 0.607 -0.620 -0.052 RESID 28 (G): 0.945 ----- 0.479 0.920 ----- 0.282 RESID 29 (A): 1.476 0.211 0.652 0.357 1.384 0.143 RESID 30 (L): -4.891 -0.338 1.045 3.116 1.044 -0.574 RESID 31 (I): -1.091 -0.228 0.359 3.400 -1.470 0.316 RESID 32 (P): ----- -0.373 0.902 1.012 -0.033 ----- RESID 33 (A): -0.905 -0.174 -0.690 1.046 -0.013 -0.805 RESID 34 (I): -0.795 -0.108 0.715 1.196 -0.728 0.762 RESID 35 (Y): -0.318 -0.027 -0.357 -0.137 -0.394 0.929 RESID 36 (M): 0.323 0.120 0.323 -0.638 -0.804 0.344 RESID 37 (L): 0.988 -0.066 0.379 0.483 0.267 0.329 RESID 38 (V): 1.220 -0.572 1.526 3.670 -1.532 0.834 RESID 39 (F): -0.694 -0.363 2.661 0.445 -2.964 0.038 RESID 40 (L): 2.541 -0.764 1.645 1.516 0.630 -0.093 RESID 41 (L): -2.313 0.051 1.393 0.216 -0.467 0.653 RESID 42 (G): 3.919 ----- 2.069 1.273 ----- 0.342 RESID 43 (T): -1.008 -0.148 1.115 1.950 0.021 0.038 RESID 44 (T): -5.775 0.172 -0.542 -1.670 0.826 -0.298 RESID 45 (G): -0.628 ----- 1.437 1.152 ----- -0.500 RESID 46 (N): -0.191 0.291 -0.189 0.558 2.622 0.183 RESID 47 (G): 0.562 ----- 0.254 1.046 ----- -0.256 RESID 48 (L): 0.429 -0.089 1.646 0.960 -0.281 0.267 RESID 49 (V): 1.248 -0.086 -0.003 0.211 0.283 -0.358 RESID 50 (L): 0.770 -0.427 -0.044 1.195 0.245 -0.093 RESID 51 (W): -4.380 0.119 0.166 0.077 1.132 -0.128 RESID 52 (T): -3.161 0.259 0.732 0.417 -0.173 0.369 RESID 53 (V): -0.346 -0.003 0.324 0.612 0.310 0.367 RESID 54 (F): 2.743 -0.208 2.294 2.122 -0.598 0.631 RESID 55 (R): -1.199 -0.322 0.024 0.672 -1.476 0.607 RESID 56 (K): -0.329 0.077 -1.359 -0.881 0.625 0.166 RESID 57 (K): -4.084 -0.134 0.781 0.654 1.707 0.191 RESID 58 (G): -1.939 ----- -0.123 0.397 ----- -0.249 RESID 59 (H): -4.162 0.083 -1.000 -0.772 -2.475 0.117 RESID 60 (H): -1.142 0.194 -2.014 -1.127 -1.149 -0.313 RESID 61 (H): -2.594 -0.036 -0.825 0.216 0.572 -0.403 RESID 62 (H): -6.102 0.233 -1.972 -0.829 0.457 -0.254 RESID 63 (H): -4.399 0.119 -2.562 0.346 -1.098 -0.201 DATA CS_STAT_INFO N RMS: 2.877 ppm Count: 61 Average Difference: 0.659 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 64 Average Difference: 0.001 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.093 ppm Count: 62 Average Difference: -0.410 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 62 Average Difference: -0.529 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 54 Average Difference: 0.102 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 61 Average Difference: -0.041 +/- 0.414 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 122.548 0.214 RESID 2 (E): HA 4.438 4.438 4.523 -0.085 RESID 2 (E): C 175.581 175.581 175.864 -0.283 RESID 2 (E): CA 56.360 56.360 56.623 -0.263 RESID 2 (E): CB 29.582 29.582 29.364 0.218 RESID 2 (E): H 8.628 8.628 8.640 -0.012 RESID 3 (E): N 121.071 121.071 125.239 -4.168 RESID 3 (E): HA 4.381 4.381 4.548 -0.167 RESID 3 (E): C 176.457 176.457 176.526 -0.069 RESID 3 (E): CA 56.348 56.348 56.839 -0.491 RESID 3 (E): CB 29.199 29.199 29.376 -0.177 RESID 3 (E): H 8.393 8.393 8.825 -0.432 RESID 4 (G): N 109.717 109.717 110.019 -0.302 RESID 4 (G): C 174.677 174.677 174.244 0.433 RESID 4 (G): CA 45.641 45.641 45.232 0.409 RESID 4 (G): H 8.377 8.377 8.648 -0.271 RESID 5 (G): N 108.373 108.373 110.154 -1.781 RESID 5 (G): C 174.047 174.047 173.123 0.924 RESID 5 (G): CA 45.572 45.572 44.752 0.820 RESID 5 (G): H 8.115 8.115 8.128 -0.013 RESID 6 (D): N 118.996 118.996 119.475 -0.479 RESID 6 (D): HA 4.649 4.649 4.931 -0.282 RESID 6 (D): C 175.903 175.903 176.067 -0.164 RESID 6 (D): CA 54.045 54.045 53.764 0.281 RESID 6 (D): CB 39.344 39.344 42.618 -3.274 RESID 6 (D): H 8.166 8.166 8.296 -0.130 RESID 7 (F): N 119.750 119.750 122.315 -2.565 RESID 7 (F): HA 4.550 4.550 4.304 0.246 RESID 7 (F): C 175.919 175.919 176.832 -0.913 RESID 7 (F): CA 58.932 58.932 59.712 -0.780 RESID 7 (F): CB 39.180 39.180 39.559 -0.379 RESID 7 (F): H 8.151 8.151 8.609 -0.458 RESID 8 (D): N 118.526 118.526 120.711 -2.185 RESID 8 (D): HA 4.498 4.498 4.901 -0.403 RESID 8 (D): C 175.787 175.787 174.740 1.047 RESID 8 (D): CA 54.635 54.635 54.343 0.292 RESID 8 (D): CB 39.203 39.203 40.918 -1.715 RESID 8 (D): H 8.161 8.161 8.508 -0.347 RESID 9 (N): N 117.291 117.291 119.378 -2.087 RESID 9 (N): HA 4.571 4.571 4.921 -0.350 RESID 9 (N): C 175.142 175.142 175.279 -0.137 RESID 9 (N): CA 53.934 53.934 53.470 0.464 RESID 9 (N): CB 38.792 38.792 38.805 -0.013 RESID 9 (N): H 8.013 8.013 8.358 -0.345 RESID 10 (Y): N 119.112 119.112 121.339 -2.227 RESID 10 (Y): HA 4.446 4.446 4.577 -0.131 RESID 10 (Y): C 175.513 175.513 175.737 -0.224 RESID 10 (Y): CA 58.974 58.974 57.878 1.096 RESID 10 (Y): CB 38.883 38.883 36.475 2.408 RESID 10 (Y): H 7.848 7.848 8.746 -0.898 RESID 11 (Y): N 119.438 119.438 122.123 -2.685 RESID 11 (Y): HA 4.507 4.507 4.393 0.114 RESID 11 (Y): C 175.939 175.939 176.940 -1.001 RESID 11 (Y): CA 58.297 58.297 59.197 -0.900 RESID 11 (Y): CB 38.967 38.967 38.818 0.149 RESID 11 (Y): H 7.849 7.849 8.187 -0.338 RESID 12 (G): N 109.685 109.685 111.156 -1.471 RESID 12 (G): C 174.099 174.099 173.091 1.008 RESID 12 (G): CA 45.545 45.545 45.420 0.125 RESID 12 (G): H 7.792 7.792 8.596 -0.804 RESID 13 (A): N 123.072 123.072 124.542 -1.470 RESID 13 (A): HA 4.275 4.275 4.800 -0.525 RESID 13 (A): C 177.669 177.669 176.536 1.133 RESID 13 (A): CA 52.970 52.970 52.169 0.801 RESID 13 (A): CB 19.290 19.290 19.735 -0.445 RESID 13 (A): H 7.880 7.880 8.160 -0.280 RESID 14 (D): N 117.540 117.540 118.351 -0.811 RESID 14 (D): HA 4.649 4.649 4.707 -0.058 RESID 14 (D): C 175.649 175.649 174.721 0.928 RESID 14 (D): CA 53.964 53.964 53.424 0.540 RESID 14 (D): CB 39.683 39.683 41.186 -1.503 RESID 14 (D): H 8.281 8.281 8.252 0.029 RESID 15 (N): N 118.400 118.400 117.909 0.491 RESID 15 (N): HA 4.686 4.686 4.778 -0.092 RESID 15 (N): C 175.351 175.351 175.285 0.066 RESID 15 (N): CA 53.608 53.608 53.280 0.328 RESID 15 (N): CB 38.942 38.942 39.628 -0.686 RESID 15 (N): H 8.137 8.137 8.318 -0.181 RESID 16 (Q): N 120.072 120.072 120.406 -0.334 RESID 16 (Q): HA 4.360 4.360 4.411 -0.051 RESID 16 (Q): C 176.206 176.206 176.050 0.156 RESID 16 (Q): CA 56.402 56.402 55.833 0.570 RESID 16 (Q): CB 29.169 29.169 26.345 2.824 RESID 16 (Q): H 8.284 8.284 8.436 -0.152 RESID 17 (S): N 116.112 116.112 120.331 -4.219 RESID 17 (S): HA 4.440 4.440 4.313 0.127 RESID 17 (S): C 174.568 174.568 173.275 1.293 RESID 17 (S): CA 58.911 58.911 59.285 -0.374 RESID 17 (S): CB 63.897 63.897 62.348 1.549 RESID 17 (S): H 8.211 8.211 8.367 -0.156 RESID 18 (E): N 121.378 121.378 119.494 1.884 RESID 18 (E): HA 4.379 4.379 4.597 -0.218 RESID 18 (E): C 175.934 175.934 174.674 1.260 RESID 18 (E): CA 56.406 56.406 56.372 0.034 RESID 18 (E): CB 29.133 29.133 32.371 -3.238 RESID 18 (E): H 8.262 8.262 8.090 0.172 RESID 19 (C): N 119.418 119.418 125.372 -5.954 RESID 19 (C): HA 4.444 4.444 4.631 -0.187 RESID 19 (C): C 174.568 174.568 173.642 0.926 RESID 19 (C): CA 58.839 58.839 59.535 -0.696 RESID 19 (C): CB 27.973 27.973 28.283 -0.310 RESID 19 (C): H 8.182 8.182 8.911 -0.729 RESID 20 (E): N 122.737 122.737 117.805 4.932 RESID 20 (E): HA 4.307 4.307 3.998 0.309 RESID 20 (E): C 176.083 176.083 176.049 0.034 RESID 20 (E): CA 56.540 56.540 57.971 -1.431 RESID 20 (E): CB 28.866 28.866 28.474 0.391 RESID 20 (E): H 8.303 8.303 8.675 -0.372 RESID 21 (Y): N 119.549 119.549 115.511 4.038 RESID 21 (Y): HA 4.474 4.474 4.348 0.126 RESID 21 (Y): C 175.826 175.826 175.191 0.635 RESID 21 (Y): CA 58.671 58.671 59.448 -0.777 RESID 21 (Y): CB 38.589 38.589 38.727 -0.138 RESID 21 (Y): H 7.888 7.888 7.970 -0.082 RESID 22 (T): N 112.218 112.218 113.234 -1.016 RESID 22 (T): HA 4.163 4.163 3.909 0.254 RESID 22 (T): C 174.737 174.737 174.514 0.223 RESID 22 (T): CA 62.778 62.778 63.220 -0.442 RESID 22 (T): CB 69.531 69.531 69.052 0.479 RESID 22 (T): H 7.683 7.683 7.580 0.103 RESID 23 (D): N 121.090 121.090 120.090 1.000 RESID 23 (D): HA 4.711 4.711 4.557 0.154 RESID 23 (D): C 176.279 176.279 176.309 -0.030 RESID 23 (D): CA 54.110 54.110 54.606 -0.496 RESID 23 (D): CB 39.338 39.338 40.439 -1.101 RESID 23 (D): H 8.059 8.059 8.097 -0.038 RESID 24 (W): N 121.546 121.546 119.640 1.906 RESID 24 (W): HA 4.486 4.486 4.405 0.081 RESID 24 (W): C 177.051 177.051 175.812 1.239 RESID 24 (W): CA 58.828 58.828 55.879 2.949 RESID 24 (W): CB 29.068 29.068 29.121 -0.053 RESID 24 (W): H 7.888 7.888 7.587 0.301 RESID 25 (K): N 120.106 120.106 120.400 -0.294 RESID 25 (K): HA 3.990 3.990 3.724 0.266 RESID 25 (K): C 176.764 176.764 175.429 1.335 RESID 25 (K): CA 57.722 57.722 57.154 0.568 RESID 25 (K): CB 32.301 32.301 30.120 2.181 RESID 25 (K): H 7.620 7.620 8.492 -0.872 RESID 26 (S): N 114.114 114.114 112.571 1.543 RESID 26 (S): HA 4.471 4.471 4.397 0.074 RESID 26 (S): C 175.124 175.124 172.814 2.310 RESID 26 (S): CA 58.757 58.757 58.609 0.148 RESID 26 (S): CB 63.812 63.812 63.868 -0.056 RESID 26 (S): H 7.796 7.796 7.956 -0.160 RESID 27 (S): N 116.655 116.655 117.027 -0.372 RESID 27 (S): HA 4.386 4.386 4.692 -0.306 RESID 27 (S): C 175.505 175.505 173.597 1.908 RESID 27 (S): CA 59.611 59.611 58.664 0.946 RESID 27 (S): CB 64.117 64.117 63.870 0.247 RESID 27 (S): H 8.046 8.046 7.983 0.063 RESID 28 (G): N 111.049 111.049 109.396 1.653 RESID 28 (G): C 174.495 174.495 173.064 1.431 RESID 28 (G): CA 46.121 46.121 46.291 -0.170 RESID 28 (G): H 8.304 8.304 8.329 -0.025 RESID 29 (A): N 121.693 121.693 121.437 0.256 RESID 29 (A): HA 4.349 4.349 4.411 -0.062 RESID 29 (A): C 177.695 177.695 176.632 1.063 RESID 29 (A): CA 53.111 53.111 52.020 1.091 RESID 29 (A): CB 19.964 19.964 18.874 1.090 RESID 29 (A): H 7.941 7.941 8.068 -0.127 RESID 30 (L): N 117.996 117.996 115.788 2.208 RESID 30 (L): HA 4.182 4.182 4.785 -0.603 RESID 30 (L): C 177.484 177.484 177.529 -0.045 RESID 30 (L): CA 57.970 57.970 55.989 1.980 RESID 30 (L): CB 42.422 42.422 42.430 -0.008 RESID 30 (L): H 7.968 7.968 7.934 0.034 RESID 31 (I): N 117.106 117.106 120.999 -3.893 RESID 31 (I): HA 3.939 3.939 4.344 -0.405 RESID 31 (I): C 174.998 174.998 175.173 -0.175 RESID 31 (I): CA 65.922 65.922 64.136 1.786 RESID 31 (I): CB 35.108 35.108 35.568 -0.460 RESID 31 (I): H 8.027 8.027 8.207 -0.180 RESID 32 (P): HA 4.284 4.284 4.339 -0.055 RESID 32 (P): C 178.663 178.663 177.936 0.727 RESID 32 (P): CA 65.993 65.993 65.385 0.608 RESID 32 (P): CB 31.056 31.056 30.965 0.090 RESID 33 (A): N 119.031 119.031 118.148 0.883 RESID 33 (A): HA 4.166 4.166 4.258 -0.092 RESID 33 (A): C 178.942 178.942 179.157 -0.215 RESID 33 (A): CA 55.540 55.540 54.469 1.071 RESID 33 (A): CB 18.485 18.485 18.793 -0.307 RESID 33 (A): H 7.580 7.580 8.132 -0.552 RESID 34 (I): N 117.923 117.923 117.650 0.273 RESID 34 (I): HA 3.699 3.699 3.942 -0.243 RESID 34 (I): C 177.833 177.833 176.497 1.336 RESID 34 (I): CA 65.112 65.112 63.173 1.939 RESID 34 (I): CB 37.351 37.351 37.910 -0.559 RESID 34 (I): H 8.234 8.234 7.541 0.693 RESID 35 (Y): N 118.746 118.746 120.440 -1.694 RESID 35 (Y): HA 4.115 4.115 4.404 -0.289 RESID 35 (Y): C 178.044 178.044 176.910 1.134 RESID 35 (Y): CA 61.758 61.758 61.840 -0.082 RESID 35 (Y): CB 38.015 38.015 39.108 -1.093 RESID 35 (Y): H 8.355 8.355 7.650 0.705 RESID 36 (M): N 117.813 117.813 118.047 -0.234 RESID 36 (M): HA 4.281 4.281 4.588 -0.307 RESID 36 (M): C 178.139 178.139 177.248 0.891 RESID 36 (M): CA 58.482 58.482 58.208 0.274 RESID 36 (M): CB 31.716 31.716 33.178 -1.462 RESID 36 (M): H 8.107 8.107 7.815 0.292 RESID 37 (L): N 120.311 120.311 119.209 1.102 RESID 37 (L): HA 4.075 4.075 4.218 -0.143 RESID 37 (L): C 178.399 178.399 177.083 1.316 RESID 37 (L): CA 58.470 58.470 56.930 1.540 RESID 37 (L): CB 41.953 41.953 40.624 1.329 RESID 37 (L): H 8.229 8.229 7.911 0.318 RESID 38 (V): N 118.080 118.080 116.789 1.291 RESID 38 (V): HA 3.525 3.525 4.039 -0.514 RESID 38 (V): C 178.139 178.139 176.464 1.675 RESID 38 (V): CA 67.152 67.152 62.911 4.241 RESID 38 (V): CB 31.450 31.450 33.404 -1.954 RESID 38 (V): H 8.363 8.363 7.385 0.978 RESID 39 (F): N 120.151 120.151 122.388 -2.237 RESID 39 (F): HA 4.223 4.223 4.299 -0.076 RESID 39 (F): C 178.544 178.544 176.490 2.054 RESID 39 (F): CA 61.326 61.326 62.035 -0.709 RESID 39 (F): CB 38.916 38.916 40.378 -1.462 RESID 39 (F): H 8.306 8.306 7.705 0.601 RESID 40 (L): N 121.004 121.004 117.131 3.873 RESID 40 (L): HA 4.023 4.023 4.336 -0.313 RESID 40 (L): C 179.704 179.704 177.859 1.845 RESID 40 (L): CA 57.938 57.938 56.876 1.062 RESID 40 (L): CB 42.292 42.292 41.794 0.498 RESID 40 (L): H 8.567 8.567 7.689 0.878 RESID 41 (L): N 119.593 119.593 119.544 0.049 RESID 41 (L): HA 4.061 4.061 4.589 -0.528 RESID 41 (L): C 178.966 178.966 177.756 1.210 RESID 41 (L): CA 57.696 57.696 55.360 2.336 RESID 41 (L): CB 41.792 41.792 42.139 -0.347 RESID 41 (L): H 8.503 8.503 7.649 0.854 RESID 42 (G): N 105.838 105.838 106.057 -0.219 RESID 42 (G): C 175.587 175.587 174.648 0.939 RESID 42 (G): CA 46.570 46.570 44.851 1.719 RESID 42 (G): H 8.355 8.355 7.549 0.806 RESID 43 (T): N 112.333 112.333 114.746 -2.413 RESID 43 (T): HA 4.290 4.290 4.295 -0.005 RESID 43 (T): C 175.765 175.765 175.380 0.385 RESID 43 (T): CA 63.680 63.680 62.111 1.569 RESID 43 (T): CB 69.626 69.626 70.030 -0.404 RESID 43 (T): H 7.895 7.895 7.312 0.583 RESID 44 (T): N 112.041 112.041 112.457 -0.416 RESID 44 (T): HA 4.388 4.388 4.007 0.381 RESID 44 (T): C 175.555 175.555 174.674 0.881 RESID 44 (T): CA 62.732 62.732 63.923 -1.191 RESID 44 (T): CB 70.240 70.240 68.231 2.009 RESID 44 (T): H 7.684 7.684 8.218 -0.534 RESID 45 (G): N 109.756 109.756 109.123 0.633 RESID 45 (G): C 174.948 174.948 173.158 1.790 RESID 45 (G): CA 46.352 46.352 45.150 1.202 RESID 45 (G): H 8.058 8.058 8.218 -0.160 RESID 46 (N): N 117.561 117.561 119.041 -1.480 RESID 46 (N): HA 4.845 4.845 4.412 0.433 RESID 46 (N): C 175.853 175.853 175.164 0.689 RESID 46 (N): CA 54.092 54.092 53.422 0.670 RESID 46 (N): CB 39.513 39.513 37.479 2.034 RESID 46 (N): H 8.202 8.202 7.837 0.365 RESID 47 (G): N 108.715 108.715 106.645 2.070 RESID 47 (G): C 174.431 174.431 174.283 0.148 RESID 47 (G): CA 47.161 47.161 45.886 1.275 RESID 47 (G): H 8.600 8.600 8.548 0.052 RESID 48 (L): N 120.089 120.089 119.947 0.142 RESID 48 (L): HA 4.319 4.319 4.912 -0.593 RESID 48 (L): C 179.243 179.243 177.015 2.228 RESID 48 (L): CA 57.316 57.316 55.788 1.528 RESID 48 (L): CB 41.838 41.838 42.864 -1.026 RESID 48 (L): H 8.003 8.003 7.806 0.197 RESID 49 (V): N 120.573 120.573 120.180 0.393 RESID 49 (V): HA 3.821 3.821 3.858 -0.037 RESID 49 (V): C 177.520 177.520 177.525 -0.005 RESID 49 (V): CA 66.062 66.062 65.687 0.375 RESID 49 (V): CB 31.488 31.488 31.077 0.411 RESID 49 (V): H 7.910 7.910 8.153 -0.243 RESID 50 (L): N 119.718 119.718 119.986 -0.268 RESID 50 (L): HA 4.027 4.027 4.315 -0.288 RESID 50 (L): C 178.169 178.169 178.754 -0.585 RESID 50 (L): CA 58.052 58.052 57.469 0.583 RESID 50 (L): CB 41.741 41.741 41.135 0.606 RESID 50 (L): H 7.860 7.860 7.889 -0.029 RESID 51 (W): N 118.071 118.071 121.653 -3.582 RESID 51 (W): HA 4.542 4.542 4.327 0.215 RESID 51 (W): C 177.296 177.296 177.412 -0.116 RESID 51 (W): CA 59.918 59.918 60.520 -0.602 RESID 51 (W): CB 29.975 29.975 28.738 1.237 RESID 51 (W): H 8.109 8.109 7.614 0.495 RESID 52 (T): N 113.243 113.243 114.814 -1.571 RESID 52 (T): HA 3.773 3.773 3.600 0.173 RESID 52 (T): C 176.402 176.402 176.315 0.087 RESID 52 (T): CA 66.690 66.690 66.901 -0.211 RESID 52 (T): CB 68.921 68.921 68.459 0.462 RESID 52 (T): H 8.072 8.072 7.589 0.483 RESID 53 (V): N 120.307 120.307 121.713 -1.406 RESID 53 (V): HA 3.663 3.663 3.799 -0.136 RESID 53 (V): C 177.362 177.362 177.641 -0.279 RESID 53 (V): CA 66.292 66.292 65.099 1.193 RESID 53 (V): CB 31.717 31.717 31.292 0.425 RESID 53 (V): H 8.006 8.006 7.331 0.675 RESID 54 (F): N 119.041 119.041 116.862 2.179 RESID 54 (F): HA 4.228 4.228 4.367 -0.139 RESID 54 (F): C 177.476 177.476 175.094 2.382 RESID 54 (F): CA 60.892 60.892 58.532 2.360 RESID 54 (F): CB 38.596 38.596 39.593 -0.997 RESID 54 (F): H 8.143 8.143 8.531 -0.388 RESID 55 (R): N 117.543 117.543 119.086 -1.543 RESID 55 (R): HA 3.863 3.863 3.796 0.067 RESID 55 (R): C 177.832 177.832 177.560 0.272 RESID 55 (R): CA 57.706 57.706 56.904 0.802 RESID 55 (R): CB 29.476 29.476 30.405 -0.929 RESID 55 (R): H 8.112 8.112 7.194 0.918 RESID 56 (K): N 118.390 118.390 119.166 -0.776 RESID 56 (K): HA 4.163 4.163 3.941 0.222 RESID 56 (K): C 177.400 177.400 178.446 -1.046 RESID 56 (K): CA 57.710 57.710 58.319 -0.609 RESID 56 (K): CB 32.779 32.779 32.355 0.423 RESID 56 (K): H 7.789 7.789 7.940 -0.151 RESID 57 (K): N 118.190 118.190 120.872 -2.682 RESID 57 (K): HA 4.259 4.259 3.928 0.331 RESID 57 (K): C 176.791 176.791 176.301 0.490 RESID 57 (K): CA 56.425 56.425 56.330 0.095 RESID 57 (K): CB 32.823 32.823 30.513 2.310 RESID 57 (K): H 7.821 7.821 7.571 0.250 RESID 58 (G): N 107.289 107.289 108.676 -1.387 RESID 58 (G): C 173.607 173.607 173.911 -0.304 RESID 58 (G): CA 45.474 45.474 44.633 0.841 RESID 58 (G): H 7.927 7.927 8.293 -0.366 RESID 59 (H): N 116.847 116.847 116.798 0.049 RESID 59 (H): HA 4.693 4.693 4.820 -0.127 RESID 59 (H): C 174.153 174.153 174.455 -0.302 RESID 59 (H): CA 55.158 55.158 55.904 -0.746 RESID 59 (H): CB 28.915 28.915 31.247 -2.332 RESID 59 (H): H 8.120 8.120 8.417 -0.297 RESID 60 (H): N 118.028 118.028 117.038 0.990 RESID 60 (H): HA 4.692 4.692 4.526 0.166 RESID 60 (H): C 173.987 173.987 173.969 0.018 RESID 60 (H): CA 55.508 55.508 55.426 0.082 RESID 60 (H): CB 28.825 28.825 31.475 -2.650 RESID 60 (H): H 8.328 8.328 8.350 -0.022 RESID 61 (H): N 118.101 118.101 117.561 0.540 RESID 61 (H): HA 4.690 4.690 4.949 -0.259 RESID 61 (H): C 174.032 174.032 174.615 -0.583 RESID 61 (H): CA 55.718 55.718 55.625 0.093 RESID 61 (H): CB 28.895 28.895 30.383 -1.488 RESID 61 (H): H 8.351 8.351 8.046 0.305 RESID 62 (H): N 118.704 118.704 121.595 -2.891 RESID 62 (H): HA 4.701 4.701 4.389 0.312 RESID 62 (H): C 173.803 173.803 175.179 -1.376 RESID 62 (H): CA 55.604 55.604 56.784 -1.180 RESID 62 (H): CB 29.163 29.163 30.262 -1.099 RESID 62 (H): H 8.381 8.381 8.868 -0.487 RESID 63 (H): N 118.853 118.853 119.106 -0.253 RESID 63 (H): HA 4.681 4.681 4.072 0.609 RESID 63 (H): C 173.576 173.576 174.137 -0.561 RESID 63 (H): CA 55.698 55.698 57.660 -1.962 RESID 63 (H): CB 29.133 29.133 28.486 0.647 RESID 63 (H): H 8.299 8.299 8.278 0.021 N HA C CA CB H RESID 3 (E): -4.168 -0.167 -0.069 -0.491 -0.177 -0.432 RESID 4 (G): -0.302 ----- 0.433 0.409 ----- -0.271 RESID 5 (G): -1.781 ----- 0.924 0.820 ----- -0.013 RESID 6 (D): -0.479 -0.282 -0.164 0.281 -3.274 -0.130 RESID 7 (F): -2.565 0.246 -0.913 -0.780 -0.379 -0.458 RESID 8 (D): -2.185 -0.403 1.047 0.292 -1.715 -0.347 RESID 9 (N): -2.087 -0.350 -0.137 0.464 -0.013 -0.345 RESID 10 (Y): -2.227 -0.131 -0.224 1.096 2.408 -0.898 RESID 11 (Y): -2.685 0.114 -1.001 -0.900 0.149 -0.338 RESID 12 (G): -1.471 ----- 1.008 0.125 ----- -0.804 RESID 13 (A): -1.470 -0.525 1.133 0.801 -0.445 -0.280 RESID 14 (D): -0.811 -0.058 0.928 0.540 -1.503 0.029 RESID 15 (N): 0.491 -0.092 0.066 0.328 -0.686 -0.181 RESID 16 (Q): -0.334 -0.051 0.156 0.570 2.824 -0.152 RESID 17 (S): -4.219 0.127 1.293 -0.374 1.549 -0.156 RESID 18 (E): 1.884 -0.218 1.260 0.034 -3.238 0.172 RESID 19 (C): -5.954 -0.187 0.926 -0.696 -0.310 -0.729 RESID 20 (E): 4.932 0.309 0.034 -1.431 0.391 -0.372 RESID 21 (Y): 4.038 0.126 0.635 -0.777 -0.138 -0.082 RESID 22 (T): -1.016 0.254 0.223 -0.442 0.479 0.103 RESID 23 (D): 1.000 0.154 -0.030 -0.496 -1.101 -0.038 RESID 24 (W): 1.906 0.081 1.239 2.949 -0.053 0.301 RESID 25 (K): -0.294 0.266 1.335 0.568 2.181 -0.872 RESID 26 (S): 1.543 0.074 2.310 0.148 -0.056 -0.160 RESID 27 (S): -0.372 -0.306 1.908 0.946 0.247 0.063 RESID 28 (G): 1.653 ----- 1.431 -0.170 ----- -0.025 RESID 29 (A): 0.256 -0.062 1.063 1.091 1.090 -0.127 RESID 30 (L): 2.208 -0.603 -0.045 1.980 -0.008 0.034 RESID 31 (I): -3.893 -0.405 -0.175 1.786 -0.460 -0.180 RESID 32 (P): ----- -0.055 0.727 0.608 0.090 ----- RESID 33 (A): 0.883 -0.092 -0.215 1.071 -0.307 -0.552 RESID 34 (I): 0.273 -0.243 1.336 1.939 -0.559 0.693 RESID 35 (Y): -1.694 -0.289 1.134 -0.082 -1.093 0.705 RESID 36 (M): -0.234 -0.307 0.891 0.274 -1.462 0.292 RESID 37 (L): 1.102 -0.143 1.316 1.540 1.329 0.318 RESID 38 (V): 1.291 -0.514 1.675 4.241 -1.954 0.978 RESID 39 (F): -2.237 -0.076 2.054 -0.709 -1.462 0.601 RESID 40 (L): 3.873 -0.313 1.845 1.062 0.498 0.878 RESID 41 (L): 0.049 -0.528 1.210 2.336 -0.347 0.854 RESID 42 (G): -0.219 ----- 0.939 1.719 ----- 0.806 RESID 43 (T): -2.413 -0.005 0.385 1.569 -0.404 0.583 RESID 44 (T): -0.416 0.381 0.881 -1.191 2.009 -0.534 RESID 45 (G): 0.633 ----- 1.790 1.202 ----- -0.160 RESID 46 (N): -1.480 0.433 0.689 0.670 2.034 0.365 RESID 47 (G): 2.070 ----- 0.148 1.275 ----- 0.052 RESID 48 (L): 0.142 -0.593 2.228 1.528 -1.026 0.197 RESID 49 (V): 0.393 -0.037 -0.005 0.375 0.411 -0.243 RESID 50 (L): -0.268 -0.288 -0.585 0.583 0.606 -0.029 RESID 51 (W): -3.582 0.215 -0.116 -0.602 1.237 0.495 RESID 52 (T): -1.571 0.173 0.087 -0.211 0.462 0.483 RESID 53 (V): -1.406 -0.136 -0.279 1.193 0.425 0.675 RESID 54 (F): 2.179 -0.139 2.382 2.360 -0.997 -0.388 RESID 55 (R): -1.543 0.067 0.272 0.802 -0.929 0.918 RESID 56 (K): -0.776 0.222 -1.046 -0.609 0.423 -0.151 RESID 57 (K): -2.682 0.331 0.490 0.095 2.310 0.250 RESID 58 (G): -1.387 ----- -0.304 0.841 ----- -0.366 RESID 59 (H): 0.049 -0.127 -0.302 -0.746 -2.332 -0.297 RESID 60 (H): 0.990 0.166 0.018 0.082 -2.650 -0.022 RESID 61 (H): 0.540 -0.259 -0.583 0.093 -1.488 0.305 RESID 62 (H): -2.891 0.312 -1.376 -1.180 -1.099 -0.487 RESID 63 (H): -0.253 0.609 -0.561 -1.962 0.647 0.021 DATA CS_STAT_INFO N RMS: 2.089 ppm Count: 61 Average Difference: 0.472 +/- 2.052 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 64 Average Difference: 0.052 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 62 Average Difference: -0.539 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 62 Average Difference: -0.461 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 54 Average Difference: 0.142 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 61 Average Difference: -0.009 +/- 0.456 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.306 1.456 RESID 2 (E): HA 4.438 4.438 4.655 -0.217 RESID 2 (E): C 175.581 175.581 175.647 -0.066 RESID 2 (E): CA 56.360 56.360 55.628 0.732 RESID 2 (E): CB 29.582 29.582 30.660 -1.078 RESID 2 (E): H 8.628 8.628 8.210 0.418 RESID 3 (E): N 121.071 121.071 119.588 1.483 RESID 3 (E): HA 4.381 4.381 4.137 0.244 RESID 3 (E): C 176.457 176.457 175.887 0.570 RESID 3 (E): CA 56.348 56.348 56.314 0.034 RESID 3 (E): CB 29.199 29.199 28.872 0.327 RESID 3 (E): H 8.393 8.393 8.636 -0.243 RESID 4 (G): N 109.717 109.717 107.744 1.973 RESID 4 (G): C 174.677 174.677 173.895 0.782 RESID 4 (G): CA 45.641 45.641 45.008 0.633 RESID 4 (G): H 8.377 8.377 8.292 0.085 RESID 5 (G): N 108.373 108.373 108.906 -0.533 RESID 5 (G): C 174.047 174.047 172.843 1.204 RESID 5 (G): CA 45.572 45.572 44.411 1.161 RESID 5 (G): H 8.115 8.115 7.747 0.368 RESID 6 (D): N 118.996 118.996 121.350 -2.354 RESID 6 (D): HA 4.649 4.649 4.756 -0.107 RESID 6 (D): C 175.903 175.903 176.545 -0.642 RESID 6 (D): CA 54.045 54.045 53.779 0.266 RESID 6 (D): CB 39.344 39.344 40.989 -1.645 RESID 6 (D): H 8.166 8.166 8.347 -0.181 RESID 7 (F): N 119.750 119.750 122.017 -2.267 RESID 7 (F): HA 4.550 4.550 4.121 0.429 RESID 7 (F): C 175.919 175.919 173.659 2.260 RESID 7 (F): CA 58.932 58.932 59.788 -0.856 RESID 7 (F): CB 39.180 39.180 39.407 -0.227 RESID 7 (F): H 8.151 8.151 8.680 -0.529 RESID 8 (D): N 118.526 118.526 119.240 -0.714 RESID 8 (D): HA 4.498 4.498 4.700 -0.202 RESID 8 (D): C 175.787 175.787 174.764 1.023 RESID 8 (D): CA 54.635 54.635 54.144 0.491 RESID 8 (D): CB 39.203 39.203 41.358 -2.155 RESID 8 (D): H 8.161 8.161 8.373 -0.212 RESID 9 (N): N 117.291 117.291 117.882 -0.591 RESID 9 (N): HA 4.571 4.571 4.488 0.083 RESID 9 (N): C 175.142 175.142 174.747 0.395 RESID 9 (N): CA 53.934 53.934 54.437 -0.503 RESID 9 (N): CB 38.792 38.792 38.270 0.522 RESID 9 (N): H 8.013 8.013 8.840 -0.827 RESID 10 (Y): N 119.112 119.112 116.665 2.447 RESID 10 (Y): HA 4.446 4.446 4.302 0.144 RESID 10 (Y): C 175.513 175.513 174.161 1.352 RESID 10 (Y): CA 58.974 58.974 59.919 -0.945 RESID 10 (Y): CB 38.883 38.883 38.636 0.247 RESID 10 (Y): H 7.848 7.848 8.302 -0.454 RESID 11 (Y): N 119.438 119.438 116.473 2.965 RESID 11 (Y): HA 4.507 4.507 4.696 -0.189 RESID 11 (Y): C 175.939 175.939 175.144 0.795 RESID 11 (Y): CA 58.297 58.297 57.141 1.156 RESID 11 (Y): CB 38.967 38.967 40.301 -1.334 RESID 11 (Y): H 7.849 7.849 7.432 0.417 RESID 12 (G): N 109.685 109.685 110.699 -1.014 RESID 12 (G): C 174.099 174.099 173.985 0.114 RESID 12 (G): CA 45.545 45.545 45.423 0.122 RESID 12 (G): H 7.792 7.792 8.533 -0.741 RESID 13 (A): N 123.072 123.072 125.916 -2.844 RESID 13 (A): HA 4.275 4.275 4.532 -0.257 RESID 13 (A): C 177.669 177.669 176.265 1.404 RESID 13 (A): CA 52.970 52.970 51.911 1.059 RESID 13 (A): CB 19.290 19.290 17.788 1.502 RESID 13 (A): H 7.880 7.880 7.577 0.303 RESID 14 (D): N 117.540 117.540 120.178 -2.638 RESID 14 (D): HA 4.649 4.649 4.807 -0.158 RESID 14 (D): C 175.649 175.649 175.452 0.197 RESID 14 (D): CA 53.964 53.964 54.097 -0.133 RESID 14 (D): CB 39.683 39.683 42.107 -2.424 RESID 14 (D): H 8.281 8.281 7.812 0.469 RESID 15 (N): N 118.400 118.400 118.594 -0.194 RESID 15 (N): HA 4.686 4.686 4.641 0.045 RESID 15 (N): C 175.351 175.351 175.564 -0.213 RESID 15 (N): CA 53.608 53.608 52.941 0.667 RESID 15 (N): CB 38.942 38.942 39.159 -0.217 RESID 15 (N): H 8.137 8.137 8.015 0.122 RESID 16 (Q): N 120.072 120.072 120.367 -0.295 RESID 16 (Q): HA 4.360 4.360 4.136 0.224 RESID 16 (Q): C 176.206 176.206 175.645 0.561 RESID 16 (Q): CA 56.402 56.402 57.694 -1.292 RESID 16 (Q): CB 29.169 29.169 28.782 0.387 RESID 16 (Q): H 8.284 8.284 8.405 -0.121 RESID 17 (S): N 116.112 116.112 115.291 0.821 RESID 17 (S): HA 4.440 4.440 4.208 0.232 RESID 17 (S): C 174.568 174.568 173.692 0.876 RESID 17 (S): CA 58.911 58.911 59.392 -0.481 RESID 17 (S): CB 63.897 63.897 62.427 1.470 RESID 17 (S): H 8.211 8.211 8.026 0.185 RESID 18 (E): N 121.378 121.378 125.726 -4.348 RESID 18 (E): HA 4.379 4.379 4.488 -0.109 RESID 18 (E): C 175.934 175.934 174.903 1.031 RESID 18 (E): CA 56.406 56.406 56.103 0.303 RESID 18 (E): CB 29.133 29.133 32.448 -3.315 RESID 18 (E): H 8.262 8.262 8.055 0.207 RESID 19 (C): N 119.418 119.418 122.116 -2.698 RESID 19 (C): HA 4.444 4.444 4.520 -0.076 RESID 19 (C): C 174.568 174.568 174.883 -0.315 RESID 19 (C): CA 58.839 58.839 59.074 -0.235 RESID 19 (C): CB 27.973 27.973 30.334 -2.361 RESID 19 (C): H 8.182 8.182 8.580 -0.398 RESID 20 (E): N 122.737 122.737 121.978 0.759 RESID 20 (E): HA 4.307 4.307 3.855 0.452 RESID 20 (E): C 176.083 176.083 176.626 -0.543 RESID 20 (E): CA 56.540 56.540 58.823 -2.283 RESID 20 (E): CB 28.866 28.866 27.886 0.980 RESID 20 (E): H 8.303 8.303 9.077 -0.774 RESID 21 (Y): N 119.549 119.549 121.360 -1.811 RESID 21 (Y): HA 4.474 4.474 4.020 0.454 RESID 21 (Y): C 175.826 175.826 174.701 1.125 RESID 21 (Y): CA 58.671 58.671 60.362 -1.691 RESID 21 (Y): CB 38.589 38.589 38.356 0.233 RESID 21 (Y): H 7.888 7.888 8.359 -0.471 RESID 22 (T): N 112.218 112.218 109.341 2.877 RESID 22 (T): HA 4.163 4.163 3.909 0.254 RESID 22 (T): C 174.737 174.737 173.571 1.166 RESID 22 (T): CA 62.778 62.778 61.602 1.176 RESID 22 (T): CB 69.531 69.531 68.600 0.931 RESID 22 (T): H 7.683 7.683 7.563 0.120 RESID 23 (D): N 121.090 121.090 120.982 0.108 RESID 23 (D): HA 4.711 4.711 4.860 -0.149 RESID 23 (D): C 176.279 176.279 176.051 0.228 RESID 23 (D): CA 54.110 54.110 53.199 0.911 RESID 23 (D): CB 39.338 39.338 41.657 -2.319 RESID 23 (D): H 8.059 8.059 7.662 0.397 RESID 24 (W): N 121.546 121.546 121.213 0.333 RESID 24 (W): HA 4.486 4.486 4.299 0.187 RESID 24 (W): C 177.051 177.051 176.266 0.785 RESID 24 (W): CA 58.828 58.828 57.736 1.092 RESID 24 (W): CB 29.068 29.068 27.396 1.671 RESID 24 (W): H 7.888 7.888 7.184 0.704 RESID 25 (K): N 120.106 120.106 119.555 0.551 RESID 25 (K): HA 3.990 3.990 3.981 0.009 RESID 25 (K): C 176.764 176.764 178.057 -1.293 RESID 25 (K): CA 57.722 57.722 57.456 0.266 RESID 25 (K): CB 32.301 32.301 32.085 0.216 RESID 25 (K): H 7.620 7.620 8.065 -0.445 RESID 26 (S): N 114.114 114.114 113.927 0.187 RESID 26 (S): HA 4.471 4.471 4.349 0.122 RESID 26 (S): C 175.124 175.124 173.679 1.445 RESID 26 (S): CA 58.757 58.757 58.763 -0.006 RESID 26 (S): CB 63.812 63.812 62.628 1.184 RESID 26 (S): H 7.796 7.796 8.391 -0.595 RESID 27 (S): N 116.655 116.655 109.708 6.947 RESID 27 (S): HA 4.386 4.386 4.210 0.176 RESID 27 (S): C 175.505 175.505 175.863 -0.358 RESID 27 (S): CA 59.611 59.611 59.798 -0.187 RESID 27 (S): CB 64.117 64.117 61.893 2.224 RESID 27 (S): H 8.046 8.046 8.563 -0.517 RESID 28 (G): N 111.049 111.049 109.619 1.430 RESID 28 (G): C 174.495 174.495 173.953 0.542 RESID 28 (G): CA 46.121 46.121 45.713 0.408 RESID 28 (G): H 8.304 8.304 7.854 0.450 RESID 29 (A): N 121.693 121.693 122.132 -0.439 RESID 29 (A): HA 4.349 4.349 4.409 -0.060 RESID 29 (A): C 177.695 177.695 177.417 0.278 RESID 29 (A): CA 53.111 53.111 52.692 0.419 RESID 29 (A): CB 19.964 19.964 18.726 1.238 RESID 29 (A): H 7.941 7.941 7.997 -0.056 RESID 30 (L): N 117.996 117.996 120.000 -2.004 RESID 30 (L): HA 4.182 4.182 4.474 -0.292 RESID 30 (L): C 177.484 177.484 175.850 1.634 RESID 30 (L): CA 57.970 57.970 54.734 3.236 RESID 30 (L): CB 42.422 42.422 40.938 1.484 RESID 30 (L): H 7.968 7.968 7.265 0.703 RESID 31 (I): N 117.106 117.106 119.990 -2.884 RESID 31 (I): HA 3.939 3.939 4.296 -0.357 RESID 31 (I): C 174.998 174.998 174.841 0.157 RESID 31 (I): CA 65.922 65.922 63.157 2.765 RESID 31 (I): CB 35.108 35.108 36.549 -1.441 RESID 31 (I): H 8.027 8.027 7.679 0.348 RESID 32 (P): HA 4.284 4.284 4.477 -0.193 RESID 32 (P): C 178.663 178.663 177.568 1.095 RESID 32 (P): CA 65.993 65.993 65.734 0.259 RESID 32 (P): CB 31.056 31.056 31.314 -0.258 RESID 33 (A): N 119.031 119.031 119.145 -0.114 RESID 33 (A): HA 4.166 4.166 4.287 -0.121 RESID 33 (A): C 178.942 178.942 179.279 -0.337 RESID 33 (A): CA 55.540 55.540 54.234 1.306 RESID 33 (A): CB 18.485 18.485 18.494 -0.009 RESID 33 (A): H 7.580 7.580 8.418 -0.838 RESID 34 (I): N 117.923 117.923 118.467 -0.544 RESID 34 (I): HA 3.699 3.699 3.911 -0.212 RESID 34 (I): C 177.833 177.833 177.290 0.543 RESID 34 (I): CA 65.112 65.112 63.431 1.681 RESID 34 (I): CB 37.351 37.351 38.350 -0.999 RESID 34 (I): H 8.234 8.234 7.519 0.715 RESID 35 (Y): N 118.746 118.746 120.453 -1.707 RESID 35 (Y): HA 4.115 4.115 4.169 -0.054 RESID 35 (Y): C 178.044 178.044 177.631 0.413 RESID 35 (Y): CA 61.758 61.758 62.499 -0.742 RESID 35 (Y): CB 38.015 38.015 38.682 -0.667 RESID 35 (Y): H 8.355 8.355 7.502 0.853 RESID 36 (M): N 117.813 117.813 116.754 1.059 RESID 36 (M): HA 4.281 4.281 4.384 -0.103 RESID 36 (M): C 178.139 178.139 178.171 -0.032 RESID 36 (M): CA 58.482 58.482 58.286 0.196 RESID 36 (M): CB 31.716 31.716 32.768 -1.052 RESID 36 (M): H 8.107 8.107 7.688 0.419 RESID 37 (L): N 120.311 120.311 121.289 -0.978 RESID 37 (L): HA 4.075 4.075 4.077 -0.002 RESID 37 (L): C 178.399 178.399 177.999 0.400 RESID 37 (L): CA 58.470 58.470 58.000 0.470 RESID 37 (L): CB 41.953 41.953 41.827 0.126 RESID 37 (L): H 8.229 8.229 7.769 0.460 RESID 38 (V): N 118.080 118.080 116.380 1.700 RESID 38 (V): HA 3.525 3.525 3.940 -0.415 RESID 38 (V): C 178.139 178.139 177.064 1.075 RESID 38 (V): CA 67.152 67.152 65.018 2.134 RESID 38 (V): CB 31.450 31.450 32.237 -0.787 RESID 38 (V): H 8.363 8.363 7.620 0.743 RESID 39 (F): N 120.151 120.151 120.889 -0.738 RESID 39 (F): HA 4.223 4.223 4.351 -0.128 RESID 39 (F): C 178.544 178.544 177.634 0.910 RESID 39 (F): CA 61.326 61.326 61.903 -0.577 RESID 39 (F): CB 38.916 38.916 39.711 -0.795 RESID 39 (F): H 8.306 8.306 8.002 0.304 RESID 40 (L): N 121.004 121.004 118.526 2.478 RESID 40 (L): HA 4.023 4.023 4.261 -0.238 RESID 40 (L): C 179.704 179.704 177.661 2.043 RESID 40 (L): CA 57.938 57.938 57.347 0.591 RESID 40 (L): CB 42.292 42.292 40.869 1.423 RESID 40 (L): H 8.567 8.567 8.118 0.449 RESID 41 (L): N 119.593 119.593 118.302 1.291 RESID 41 (L): HA 4.061 4.061 4.132 -0.071 RESID 41 (L): C 178.966 178.966 177.606 1.360 RESID 41 (L): CA 57.696 57.696 56.288 1.408 RESID 41 (L): CB 41.792 41.792 42.272 -0.480 RESID 41 (L): H 8.503 8.503 7.544 0.959 RESID 42 (G): N 105.838 105.838 102.340 3.498 RESID 42 (G): C 175.587 175.587 173.636 1.951 RESID 42 (G): CA 46.570 46.570 45.694 0.876 RESID 42 (G): H 8.355 8.355 8.086 0.269 RESID 43 (T): N 112.333 112.333 111.918 0.415 RESID 43 (T): HA 4.290 4.290 4.244 0.046 RESID 43 (T): C 175.765 175.765 175.283 0.482 RESID 43 (T): CA 63.680 63.680 61.421 2.259 RESID 43 (T): CB 69.626 69.626 69.233 0.393 RESID 43 (T): H 7.895 7.895 7.378 0.517 RESID 44 (T): N 112.041 112.041 115.437 -3.396 RESID 44 (T): HA 4.388 4.388 4.153 0.235 RESID 44 (T): C 175.555 175.555 175.950 -0.395 RESID 44 (T): CA 62.732 62.732 64.235 -1.503 RESID 44 (T): CB 70.240 70.240 69.143 1.097 RESID 44 (T): H 7.684 7.684 7.751 -0.067 RESID 45 (G): N 109.756 109.756 110.215 -0.459 RESID 45 (G): C 174.948 174.948 174.106 0.842 RESID 45 (G): CA 46.352 46.352 44.961 1.391 RESID 45 (G): H 8.058 8.058 8.669 -0.611 RESID 46 (N): N 117.561 117.561 118.183 -0.622 RESID 46 (N): HA 4.845 4.845 4.252 0.593 RESID 46 (N): C 175.853 175.853 175.711 0.142 RESID 46 (N): CA 54.092 54.092 53.297 0.795 RESID 46 (N): CB 39.513 39.513 37.089 2.425 RESID 46 (N): H 8.202 8.202 8.143 0.059 RESID 47 (G): N 108.715 108.715 107.970 0.745 RESID 47 (G): C 174.431 174.431 175.120 -0.689 RESID 47 (G): CA 47.161 47.161 45.495 1.665 RESID 47 (G): H 8.600 8.600 8.631 -0.031 RESID 48 (L): N 120.089 120.089 120.276 -0.187 RESID 48 (L): HA 4.319 4.319 4.496 -0.177 RESID 48 (L): C 179.243 179.243 177.252 1.991 RESID 48 (L): CA 57.316 57.316 56.324 0.992 RESID 48 (L): CB 41.838 41.838 42.270 -0.431 RESID 48 (L): H 8.003 8.003 7.365 0.638 RESID 49 (V): N 120.573 120.573 118.248 2.325 RESID 49 (V): HA 3.821 3.821 4.101 -0.280 RESID 49 (V): C 177.520 177.520 176.949 0.571 RESID 49 (V): CA 66.062 66.062 64.557 1.505 RESID 49 (V): CB 31.488 31.488 31.896 -0.408 RESID 49 (V): H 7.910 7.910 7.824 0.086 RESID 50 (L): N 119.718 119.718 119.219 0.499 RESID 50 (L): HA 4.027 4.027 4.557 -0.530 RESID 50 (L): C 178.169 178.169 178.238 -0.069 RESID 50 (L): CA 58.052 58.052 56.883 1.169 RESID 50 (L): CB 41.741 41.741 41.781 -0.040 RESID 50 (L): H 7.860 7.860 7.791 0.069 RESID 51 (W): N 118.071 118.071 121.213 -3.142 RESID 51 (W): HA 4.542 4.542 4.615 -0.073 RESID 51 (W): C 177.296 177.296 177.421 -0.125 RESID 51 (W): CA 59.918 59.918 60.288 -0.370 RESID 51 (W): CB 29.975 29.975 29.039 0.936 RESID 51 (W): H 8.109 8.109 7.864 0.245 RESID 52 (T): N 113.243 113.243 114.893 -1.650 RESID 52 (T): HA 3.773 3.773 3.548 0.225 RESID 52 (T): C 176.402 176.402 175.879 0.523 RESID 52 (T): CA 66.690 66.690 64.539 2.151 RESID 52 (T): CB 68.921 68.921 67.937 0.984 RESID 52 (T): H 8.072 8.072 7.982 0.090 RESID 53 (V): N 120.307 120.307 122.169 -1.862 RESID 53 (V): HA 3.663 3.663 3.684 -0.021 RESID 53 (V): C 177.362 177.362 177.372 -0.010 RESID 53 (V): CA 66.292 66.292 65.960 0.332 RESID 53 (V): CB 31.717 31.717 31.517 0.200 RESID 53 (V): H 8.006 8.006 7.208 0.798 RESID 54 (F): N 119.041 119.041 117.816 1.225 RESID 54 (F): HA 4.228 4.228 4.051 0.177 RESID 54 (F): C 177.476 177.476 176.258 1.218 RESID 54 (F): CA 60.892 60.892 60.757 0.135 RESID 54 (F): CB 38.596 38.596 38.684 -0.087 RESID 54 (F): H 8.143 8.143 7.601 0.542 RESID 55 (R): N 117.543 117.543 118.792 -1.249 RESID 55 (R): HA 3.863 3.863 2.974 0.889 RESID 55 (R): C 177.832 177.832 177.730 0.102 RESID 55 (R): CA 57.706 57.706 57.061 0.645 RESID 55 (R): CB 29.476 29.476 29.556 -0.080 RESID 55 (R): H 8.112 8.112 6.610 1.502 RESID 56 (K): N 118.390 118.390 118.191 0.199 RESID 56 (K): HA 4.163 4.163 3.795 0.368 RESID 56 (K): C 177.400 177.400 178.678 -1.278 RESID 56 (K): CA 57.710 57.710 58.607 -0.897 RESID 56 (K): CB 32.779 32.779 32.053 0.726 RESID 56 (K): H 7.789 7.789 8.132 -0.343 RESID 57 (K): N 118.190 118.190 117.858 0.332 RESID 57 (K): HA 4.259 4.259 4.133 0.126 RESID 57 (K): C 176.791 176.791 176.131 0.660 RESID 57 (K): CA 56.425 56.425 55.316 1.109 RESID 57 (K): CB 32.823 32.823 30.031 2.792 RESID 57 (K): H 7.821 7.821 7.563 0.258 RESID 58 (G): N 107.289 107.289 108.827 -1.538 RESID 58 (G): C 173.607 173.607 173.788 -0.181 RESID 58 (G): CA 45.474 45.474 44.389 1.085 RESID 58 (G): H 7.927 7.927 8.193 -0.266 RESID 59 (H): N 116.847 116.847 120.257 -3.410 RESID 59 (H): HA 4.693 4.693 3.762 0.931 RESID 59 (H): C 174.153 174.153 174.518 -0.365 RESID 59 (H): CA 55.158 55.158 57.514 -2.356 RESID 59 (H): CB 28.915 28.915 28.740 0.175 RESID 59 (H): H 8.120 8.120 7.863 0.257 RESID 60 (H): N 118.028 118.028 117.683 0.345 RESID 60 (H): HA 4.692 4.692 4.148 0.544 RESID 60 (H): C 173.987 173.987 174.354 -0.367 RESID 60 (H): CA 55.508 55.508 58.496 -2.988 RESID 60 (H): CB 28.825 28.825 30.160 -1.335 RESID 60 (H): H 8.328 8.328 8.347 -0.019 RESID 61 (H): N 118.101 118.101 116.664 1.437 RESID 61 (H): HA 4.690 4.690 4.256 0.434 RESID 61 (H): C 174.032 174.032 174.573 -0.541 RESID 61 (H): CA 55.718 55.718 55.376 0.342 RESID 61 (H): CB 28.895 28.895 28.575 0.320 RESID 61 (H): H 8.351 8.351 7.243 1.108 RESID 62 (H): N 118.704 118.704 117.174 1.530 RESID 62 (H): HA 4.701 4.701 4.449 0.252 RESID 62 (H): C 173.803 173.803 175.510 -1.707 RESID 62 (H): CA 55.604 55.604 55.690 -0.086 RESID 62 (H): CB 29.163 29.163 29.061 0.102 RESID 62 (H): H 8.381 8.381 7.822 0.559 RESID 63 (H): N 118.853 118.853 121.933 -3.080 RESID 63 (H): HA 4.681 4.681 3.956 0.725 RESID 63 (H): C 173.576 173.576 175.122 -1.546 RESID 63 (H): CA 55.698 55.698 56.632 -0.934 RESID 63 (H): CB 29.133 29.133 30.183 -1.050 RESID 63 (H): H 8.299 8.299 8.594 -0.295 N HA C CA CB H RESID 3 (E): 1.483 0.244 0.570 0.034 0.327 -0.243 RESID 4 (G): 1.973 ----- 0.782 0.633 ----- 0.085 RESID 5 (G): -0.533 ----- 1.204 1.161 ----- 0.368 RESID 6 (D): -2.354 -0.107 -0.642 0.266 -1.645 -0.181 RESID 7 (F): -2.267 0.429 2.260 -0.856 -0.227 -0.529 RESID 8 (D): -0.714 -0.202 1.023 0.491 -2.155 -0.212 RESID 9 (N): -0.591 0.083 0.395 -0.503 0.522 -0.827 RESID 10 (Y): 2.447 0.144 1.352 -0.945 0.247 -0.454 RESID 11 (Y): 2.965 -0.189 0.795 1.156 -1.334 0.417 RESID 12 (G): -1.014 ----- 0.114 0.122 ----- -0.741 RESID 13 (A): -2.844 -0.257 1.404 1.059 1.502 0.303 RESID 14 (D): -2.638 -0.158 0.197 -0.133 -2.424 0.469 RESID 15 (N): -0.194 0.045 -0.213 0.667 -0.217 0.122 RESID 16 (Q): -0.295 0.224 0.561 -1.292 0.387 -0.121 RESID 17 (S): 0.821 0.232 0.876 -0.481 1.470 0.185 RESID 18 (E): -4.348 -0.109 1.031 0.303 -3.315 0.207 RESID 19 (C): -2.698 -0.076 -0.315 -0.235 -2.361 -0.398 RESID 20 (E): 0.759 0.452 -0.543 -2.283 0.980 -0.774 RESID 21 (Y): -1.811 0.454 1.125 -1.691 0.233 -0.471 RESID 22 (T): 2.877 0.254 1.166 1.176 0.931 0.120 RESID 23 (D): 0.108 -0.149 0.228 0.911 -2.319 0.397 RESID 24 (W): 0.333 0.187 0.785 1.092 1.671 0.704 RESID 25 (K): 0.551 0.009 -1.293 0.266 0.216 -0.445 RESID 26 (S): 0.187 0.122 1.445 -0.006 1.184 -0.595 RESID 27 (S): 6.947 0.176 -0.358 -0.187 2.224 -0.517 RESID 28 (G): 1.430 ----- 0.542 0.408 ----- 0.450 RESID 29 (A): -0.439 -0.060 0.278 0.419 1.238 -0.056 RESID 30 (L): -2.004 -0.292 1.634 3.236 1.484 0.703 RESID 31 (I): -2.884 -0.357 0.157 2.765 -1.441 0.348 RESID 32 (P): ----- -0.193 1.095 0.259 -0.258 ----- RESID 33 (A): -0.114 -0.121 -0.337 1.306 -0.009 -0.838 RESID 34 (I): -0.544 -0.212 0.543 1.681 -0.999 0.715 RESID 35 (Y): -1.707 -0.054 0.413 -0.742 -0.667 0.853 RESID 36 (M): 1.059 -0.103 -0.032 0.196 -1.052 0.419 RESID 37 (L): -0.978 -0.002 0.400 0.470 0.126 0.460 RESID 38 (V): 1.700 -0.415 1.075 2.134 -0.787 0.743 RESID 39 (F): -0.738 -0.128 0.910 -0.577 -0.795 0.304 RESID 40 (L): 2.478 -0.238 2.043 0.591 1.423 0.449 RESID 41 (L): 1.291 -0.071 1.360 1.408 -0.480 0.959 RESID 42 (G): 3.498 ----- 1.951 0.876 ----- 0.269 RESID 43 (T): 0.415 0.046 0.482 2.259 0.393 0.517 RESID 44 (T): -3.396 0.235 -0.395 -1.503 1.097 -0.067 RESID 45 (G): -0.459 ----- 0.842 1.391 ----- -0.611 RESID 46 (N): -0.622 0.593 0.142 0.795 2.425 0.059 RESID 47 (G): 0.745 ----- -0.689 1.665 ----- -0.031 RESID 48 (L): -0.187 -0.177 1.991 0.992 -0.431 0.638 RESID 49 (V): 2.325 -0.280 0.571 1.505 -0.408 0.086 RESID 50 (L): 0.499 -0.530 -0.069 1.169 -0.040 0.069 RESID 51 (W): -3.142 -0.073 -0.125 -0.370 0.936 0.245 RESID 52 (T): -1.650 0.225 0.523 2.151 0.984 0.090 RESID 53 (V): -1.862 -0.021 -0.010 0.332 0.200 0.798 RESID 54 (F): 1.225 0.177 1.218 0.135 -0.087 0.542 RESID 55 (R): -1.249 0.889 0.102 0.645 -0.080 1.502 RESID 56 (K): 0.199 0.368 -1.278 -0.897 0.726 -0.343 RESID 57 (K): 0.332 0.126 0.660 1.109 2.792 0.258 RESID 58 (G): -1.538 ----- -0.181 1.085 ----- -0.266 RESID 59 (H): -3.410 0.931 -0.365 -2.356 0.175 0.257 RESID 60 (H): 0.345 0.544 -0.367 -2.988 -1.335 -0.019 RESID 61 (H): 1.437 0.434 -0.541 0.342 0.320 1.108 RESID 62 (H): 1.530 0.252 -1.707 -0.086 0.102 0.559 RESID 63 (H): -3.080 0.725 -1.546 -0.934 -1.050 -0.295 DATA CS_STAT_INFO N RMS: 2.016 ppm Count: 61 Average Difference: 0.146 +/- 2.027 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 64 Average Difference: -0.095 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.949 ppm Count: 62 Average Difference: -0.406 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 62 Average Difference: -0.360 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 54 Average Difference: 0.013 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 61 Average Difference: -0.134 +/- 0.507 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.321 1.441 RESID 2 (E): HA 4.438 4.438 4.089 0.349 RESID 2 (E): C 175.581 175.581 176.038 -0.457 RESID 2 (E): CA 56.360 56.360 57.068 -0.708 RESID 2 (E): CB 29.582 29.582 27.910 1.672 RESID 2 (E): H 8.628 8.628 8.623 0.005 RESID 3 (E): N 121.071 121.071 120.671 0.400 RESID 3 (E): HA 4.381 4.381 4.150 0.231 RESID 3 (E): C 176.457 176.457 176.272 0.185 RESID 3 (E): CA 56.348 56.348 56.319 0.029 RESID 3 (E): CB 29.199 29.199 28.587 0.612 RESID 3 (E): H 8.393 8.393 8.652 -0.259 RESID 4 (G): N 109.717 109.717 108.378 1.339 RESID 4 (G): C 174.677 174.677 173.965 0.712 RESID 4 (G): CA 45.641 45.641 44.680 0.961 RESID 4 (G): H 8.377 8.377 7.997 0.380 RESID 5 (G): N 108.373 108.373 109.327 -0.954 RESID 5 (G): C 174.047 174.047 172.990 1.057 RESID 5 (G): CA 45.572 45.572 44.719 0.853 RESID 5 (G): H 8.115 8.115 7.969 0.146 RESID 6 (D): N 118.996 118.996 121.330 -2.334 RESID 6 (D): HA 4.649 4.649 4.921 -0.272 RESID 6 (D): C 175.903 175.903 174.855 1.048 RESID 6 (D): CA 54.045 54.045 54.051 -0.006 RESID 6 (D): CB 39.344 39.344 41.547 -2.203 RESID 6 (D): H 8.166 8.166 8.413 -0.247 RESID 7 (F): N 119.750 119.750 124.070 -4.320 RESID 7 (F): HA 4.550 4.550 4.595 -0.045 RESID 7 (F): C 175.919 175.919 174.684 1.235 RESID 7 (F): CA 58.932 58.932 58.094 0.838 RESID 7 (F): CB 39.180 39.180 42.164 -2.984 RESID 7 (F): H 8.151 8.151 7.951 0.200 RESID 8 (D): N 118.526 118.526 118.747 -0.221 RESID 8 (D): HA 4.498 4.498 4.240 0.258 RESID 8 (D): C 175.787 175.787 174.802 0.985 RESID 8 (D): CA 54.635 54.635 54.517 0.118 RESID 8 (D): CB 39.203 39.203 39.614 -0.411 RESID 8 (D): H 8.161 8.161 7.792 0.369 RESID 9 (N): N 117.291 117.291 113.820 3.471 RESID 9 (N): HA 4.571 4.571 4.658 -0.087 RESID 9 (N): C 175.142 175.142 175.164 -0.022 RESID 9 (N): CA 53.934 53.934 52.103 1.831 RESID 9 (N): CB 38.792 38.792 38.233 0.559 RESID 9 (N): H 8.013 8.013 8.215 -0.202 RESID 10 (Y): N 119.112 119.112 121.398 -2.286 RESID 10 (Y): HA 4.446 4.446 4.202 0.244 RESID 10 (Y): C 175.513 175.513 175.100 0.413 RESID 10 (Y): CA 58.974 58.974 58.732 0.242 RESID 10 (Y): CB 38.883 38.883 35.803 3.079 RESID 10 (Y): H 7.848 7.848 8.066 -0.218 RESID 11 (Y): N 119.438 119.438 119.515 -0.077 RESID 11 (Y): HA 4.507 4.507 4.146 0.361 RESID 11 (Y): C 175.939 175.939 175.035 0.904 RESID 11 (Y): CA 58.297 58.297 58.988 -0.691 RESID 11 (Y): CB 38.967 38.967 36.544 2.423 RESID 11 (Y): H 7.849 7.849 8.204 -0.355 RESID 12 (G): N 109.685 109.685 107.430 2.255 RESID 12 (G): C 174.099 174.099 172.899 1.200 RESID 12 (G): CA 45.545 45.545 44.947 0.598 RESID 12 (G): H 7.792 7.792 7.525 0.267 RESID 13 (A): N 123.072 123.072 126.245 -3.173 RESID 13 (A): HA 4.275 4.275 4.465 -0.190 RESID 13 (A): C 177.669 177.669 175.150 2.519 RESID 13 (A): CA 52.970 52.970 52.869 0.101 RESID 13 (A): CB 19.290 19.290 19.738 -0.448 RESID 13 (A): H 7.880 7.880 7.822 0.058 RESID 14 (D): N 117.540 117.540 119.471 -1.931 RESID 14 (D): HA 4.649 4.649 4.760 -0.111 RESID 14 (D): C 175.649 175.649 175.202 0.447 RESID 14 (D): CA 53.964 53.964 54.178 -0.214 RESID 14 (D): CB 39.683 39.683 41.344 -1.661 RESID 14 (D): H 8.281 8.281 8.175 0.106 RESID 15 (N): N 118.400 118.400 117.636 0.764 RESID 15 (N): HA 4.686 4.686 4.765 -0.079 RESID 15 (N): C 175.351 175.351 176.041 -0.690 RESID 15 (N): CA 53.608 53.608 53.477 0.131 RESID 15 (N): CB 38.942 38.942 38.878 0.064 RESID 15 (N): H 8.137 8.137 8.099 0.038 RESID 16 (Q): N 120.072 120.072 119.651 0.421 RESID 16 (Q): HA 4.360 4.360 4.205 0.155 RESID 16 (Q): C 176.206 176.206 175.807 0.399 RESID 16 (Q): CA 56.402 56.402 56.237 0.165 RESID 16 (Q): CB 29.169 29.169 27.856 1.313 RESID 16 (Q): H 8.284 8.284 7.975 0.309 RESID 17 (S): N 116.112 116.112 115.987 0.125 RESID 17 (S): HA 4.440 4.440 4.237 0.203 RESID 17 (S): C 174.568 174.568 174.711 -0.143 RESID 17 (S): CA 58.911 58.911 59.352 -0.441 RESID 17 (S): CB 63.897 63.897 63.551 0.346 RESID 17 (S): H 8.211 8.211 7.891 0.320 RESID 18 (E): N 121.378 121.378 126.764 -5.386 RESID 18 (E): HA 4.379 4.379 4.366 0.013 RESID 18 (E): C 175.934 175.934 176.458 -0.524 RESID 18 (E): CA 56.406 56.406 55.829 0.577 RESID 18 (E): CB 29.133 29.133 30.966 -1.833 RESID 18 (E): H 8.262 8.262 8.504 -0.242 RESID 19 (C): N 119.418 119.418 117.437 1.981 RESID 19 (C): HA 4.444 4.444 4.161 0.283 RESID 19 (C): C 174.568 174.568 174.292 0.276 RESID 19 (C): CA 58.839 58.839 59.879 -1.040 RESID 19 (C): CB 27.973 27.973 26.450 1.523 RESID 19 (C): H 8.182 8.182 8.885 -0.703 RESID 20 (E): N 122.737 122.737 116.715 6.022 RESID 20 (E): HA 4.307 4.307 4.634 -0.327 RESID 20 (E): C 176.083 176.083 176.531 -0.448 RESID 20 (E): CA 56.540 56.540 56.830 -0.290 RESID 20 (E): CB 28.866 28.866 31.070 -2.204 RESID 20 (E): H 8.303 8.303 8.259 0.044 RESID 21 (Y): N 119.549 119.549 118.788 0.761 RESID 21 (Y): HA 4.474 4.474 4.212 0.262 RESID 21 (Y): C 175.826 175.826 174.414 1.412 RESID 21 (Y): CA 58.671 58.671 59.264 -0.593 RESID 21 (Y): CB 38.589 38.589 37.590 1.000 RESID 21 (Y): H 7.888 7.888 8.428 -0.540 RESID 22 (T): N 112.218 112.218 111.670 0.548 RESID 22 (T): HA 4.163 4.163 2.908 1.255 RESID 22 (T): C 174.737 174.737 173.187 1.550 RESID 22 (T): CA 62.778 62.778 62.998 -0.220 RESID 22 (T): CB 69.531 69.531 68.827 0.704 RESID 22 (T): H 7.683 7.683 7.163 0.520 RESID 23 (D): N 121.090 121.090 120.371 0.719 RESID 23 (D): HA 4.711 4.711 4.558 0.153 RESID 23 (D): C 176.279 176.279 176.628 -0.349 RESID 23 (D): CA 54.110 54.110 53.309 0.801 RESID 23 (D): CB 39.338 39.338 39.670 -0.332 RESID 23 (D): H 8.059 8.059 6.975 1.084 RESID 24 (W): N 121.546 121.546 119.245 2.301 RESID 24 (W): HA 4.486 4.486 4.248 0.238 RESID 24 (W): C 177.051 177.051 177.452 -0.401 RESID 24 (W): CA 58.828 58.828 59.233 -0.405 RESID 24 (W): CB 29.068 29.068 27.967 1.101 RESID 24 (W): H 7.888 7.888 6.602 1.286 RESID 25 (K): N 120.106 120.106 117.902 2.204 RESID 25 (K): HA 3.990 3.990 4.492 -0.502 RESID 25 (K): C 176.764 176.764 176.211 0.553 RESID 25 (K): CA 57.722 57.722 55.924 1.798 RESID 25 (K): CB 32.301 32.301 32.238 0.063 RESID 25 (K): H 7.620 7.620 8.292 -0.672 RESID 26 (S): N 114.114 114.114 116.255 -2.141 RESID 26 (S): HA 4.471 4.471 4.588 -0.117 RESID 26 (S): C 175.124 175.124 174.871 0.253 RESID 26 (S): CA 58.757 58.757 57.560 1.197 RESID 26 (S): CB 63.812 63.812 64.249 -0.437 RESID 26 (S): H 7.796 7.796 7.800 -0.004 RESID 27 (S): N 116.655 116.655 118.388 -1.733 RESID 27 (S): HA 4.386 4.386 4.126 0.260 RESID 27 (S): C 175.505 175.505 174.962 0.543 RESID 27 (S): CA 59.611 59.611 59.026 0.585 RESID 27 (S): CB 64.117 64.117 62.621 1.496 RESID 27 (S): H 8.046 8.046 8.995 -0.949 RESID 28 (G): N 111.049 111.049 106.022 5.027 RESID 28 (G): C 174.495 174.495 174.652 -0.157 RESID 28 (G): CA 46.121 46.121 44.995 1.126 RESID 28 (G): H 8.304 8.304 7.821 0.483 RESID 29 (A): N 121.693 121.693 119.403 2.290 RESID 29 (A): HA 4.349 4.349 3.945 0.404 RESID 29 (A): C 177.695 177.695 176.949 0.746 RESID 29 (A): CA 53.111 53.111 53.641 -0.530 RESID 29 (A): CB 19.964 19.964 17.664 2.300 RESID 29 (A): H 7.941 7.941 8.170 -0.229 RESID 30 (L): N 117.996 117.996 114.913 3.083 RESID 30 (L): HA 4.182 4.182 4.406 -0.224 RESID 30 (L): C 177.484 177.484 177.872 -0.388 RESID 30 (L): CA 57.970 57.970 55.672 2.298 RESID 30 (L): CB 42.422 42.422 42.971 -0.549 RESID 30 (L): H 7.968 7.968 7.883 0.085 RESID 31 (I): N 117.106 117.106 120.234 -3.128 RESID 31 (I): HA 3.939 3.939 4.221 -0.282 RESID 31 (I): C 174.998 174.998 174.585 0.413 RESID 31 (I): CA 65.922 65.922 65.651 0.271 RESID 31 (I): CB 35.108 35.108 36.740 -1.632 RESID 31 (I): H 8.027 8.027 8.046 -0.019 RESID 32 (P): HA 4.284 4.284 4.209 0.075 RESID 32 (P): C 178.663 178.663 177.824 0.839 RESID 32 (P): CA 65.993 65.993 66.063 -0.070 RESID 32 (P): CB 31.056 31.056 30.826 0.230 RESID 33 (A): N 119.031 119.031 118.574 0.457 RESID 33 (A): HA 4.166 4.166 4.345 -0.179 RESID 33 (A): C 178.942 178.942 178.998 -0.056 RESID 33 (A): CA 55.540 55.540 54.042 1.498 RESID 33 (A): CB 18.485 18.485 18.710 -0.225 RESID 33 (A): H 7.580 7.580 8.440 -0.860 RESID 34 (I): N 117.923 117.923 118.237 -0.314 RESID 34 (I): HA 3.699 3.699 4.030 -0.331 RESID 34 (I): C 177.833 177.833 176.667 1.166 RESID 34 (I): CA 65.112 65.112 62.703 2.409 RESID 34 (I): CB 37.351 37.351 38.432 -1.081 RESID 34 (I): H 8.234 8.234 7.688 0.546 RESID 35 (Y): N 118.746 118.746 120.770 -2.024 RESID 35 (Y): HA 4.115 4.115 4.249 -0.134 RESID 35 (Y): C 178.044 178.044 177.029 1.015 RESID 35 (Y): CA 61.758 61.758 62.085 -0.327 RESID 35 (Y): CB 38.015 38.015 39.439 -1.424 RESID 35 (Y): H 8.355 8.355 8.310 0.045 RESID 36 (M): N 117.813 117.813 117.280 0.533 RESID 36 (M): HA 4.281 4.281 4.369 -0.088 RESID 36 (M): C 178.139 178.139 178.343 -0.204 RESID 36 (M): CA 58.482 58.482 58.654 -0.172 RESID 36 (M): CB 31.716 31.716 32.565 -0.849 RESID 36 (M): H 8.107 8.107 7.741 0.366 RESID 37 (L): N 120.311 120.311 119.700 0.611 RESID 37 (L): HA 4.075 4.075 4.057 0.018 RESID 37 (L): C 178.399 178.399 178.026 0.373 RESID 37 (L): CA 58.470 58.470 57.624 0.846 RESID 37 (L): CB 41.953 41.953 41.961 -0.008 RESID 37 (L): H 8.229 8.229 7.927 0.302 RESID 38 (V): N 118.080 118.080 115.729 2.351 RESID 38 (V): HA 3.525 3.525 4.000 -0.475 RESID 38 (V): C 178.139 178.139 176.755 1.384 RESID 38 (V): CA 67.152 67.152 63.695 3.457 RESID 38 (V): CB 31.450 31.450 32.205 -0.755 RESID 38 (V): H 8.363 8.363 7.427 0.936 RESID 39 (F): N 120.151 120.151 120.659 -0.508 RESID 39 (F): HA 4.223 4.223 4.451 -0.228 RESID 39 (F): C 178.544 178.544 177.482 1.062 RESID 39 (F): CA 61.326 61.326 61.600 -0.274 RESID 39 (F): CB 38.916 38.916 40.426 -1.510 RESID 39 (F): H 8.306 8.306 8.014 0.292 RESID 40 (L): N 121.004 121.004 118.323 2.681 RESID 40 (L): HA 4.023 4.023 4.279 -0.256 RESID 40 (L): C 179.704 179.704 177.519 2.185 RESID 40 (L): CA 57.938 57.938 57.365 0.573 RESID 40 (L): CB 42.292 42.292 40.944 1.348 RESID 40 (L): H 8.567 8.567 8.334 0.233 RESID 41 (L): N 119.593 119.593 117.810 1.783 RESID 41 (L): HA 4.061 4.061 4.200 -0.139 RESID 41 (L): C 178.966 178.966 178.008 0.958 RESID 41 (L): CA 57.696 57.696 55.775 1.921 RESID 41 (L): CB 41.792 41.792 42.122 -0.330 RESID 41 (L): H 8.503 8.503 7.675 0.828 RESID 42 (G): N 105.838 105.838 105.285 0.553 RESID 42 (G): C 175.587 175.587 174.433 1.154 RESID 42 (G): CA 46.570 46.570 45.484 1.086 RESID 42 (G): H 8.355 8.355 8.116 0.239 RESID 43 (T): N 112.333 112.333 113.407 -1.074 RESID 43 (T): HA 4.290 4.290 4.516 -0.226 RESID 43 (T): C 175.765 175.765 174.602 1.163 RESID 43 (T): CA 63.680 63.680 60.791 2.889 RESID 43 (T): CB 69.626 69.626 70.138 -0.512 RESID 43 (T): H 7.895 7.895 7.335 0.560 RESID 44 (T): N 112.041 112.041 113.566 -1.525 RESID 44 (T): HA 4.388 4.388 3.955 0.433 RESID 44 (T): C 175.555 175.555 175.020 0.535 RESID 44 (T): CA 62.732 62.732 64.425 -1.693 RESID 44 (T): CB 70.240 70.240 67.417 2.823 RESID 44 (T): H 7.684 7.684 8.329 -0.645 RESID 45 (G): N 109.756 109.756 111.966 -2.210 RESID 45 (G): C 174.948 174.948 173.257 1.691 RESID 45 (G): CA 46.352 46.352 45.024 1.328 RESID 45 (G): H 8.058 8.058 8.483 -0.425 RESID 46 (N): N 117.561 117.561 118.338 -0.777 RESID 46 (N): HA 4.845 4.845 4.359 0.486 RESID 46 (N): C 175.853 175.853 175.326 0.527 RESID 46 (N): CA 54.092 54.092 53.708 0.384 RESID 46 (N): CB 39.513 39.513 37.200 2.313 RESID 46 (N): H 8.202 8.202 8.179 0.023 RESID 47 (G): N 108.715 108.715 107.731 0.984 RESID 47 (G): C 174.431 174.431 173.445 0.986 RESID 47 (G): CA 47.161 47.161 45.533 1.628 RESID 47 (G): H 8.600 8.600 8.646 -0.046 RESID 48 (L): N 120.089 120.089 117.571 2.518 RESID 48 (L): HA 4.319 4.319 4.468 -0.149 RESID 48 (L): C 179.243 179.243 177.055 2.188 RESID 48 (L): CA 57.316 57.316 55.886 1.430 RESID 48 (L): CB 41.838 41.838 42.527 -0.689 RESID 48 (L): H 8.003 8.003 7.818 0.185 RESID 49 (V): N 120.573 120.573 119.741 0.832 RESID 49 (V): HA 3.821 3.821 4.109 -0.288 RESID 49 (V): C 177.520 177.520 177.339 0.181 RESID 49 (V): CA 66.062 66.062 65.020 1.042 RESID 49 (V): CB 31.488 31.488 31.780 -0.292 RESID 49 (V): H 7.910 7.910 8.189 -0.279 RESID 50 (L): N 119.718 119.718 116.274 3.444 RESID 50 (L): HA 4.027 4.027 4.741 -0.714 RESID 50 (L): C 178.169 178.169 178.205 -0.036 RESID 50 (L): CA 58.052 58.052 56.847 1.205 RESID 50 (L): CB 41.741 41.741 41.086 0.655 RESID 50 (L): H 7.860 7.860 7.805 0.055 RESID 51 (W): N 118.071 118.071 121.138 -3.067 RESID 51 (W): HA 4.542 4.542 4.734 -0.192 RESID 51 (W): C 177.296 177.296 176.443 0.853 RESID 51 (W): CA 59.918 59.918 59.587 0.331 RESID 51 (W): CB 29.975 29.975 28.414 1.561 RESID 51 (W): H 8.109 8.109 8.155 -0.046 RESID 52 (T): N 113.243 113.243 114.491 -1.248 RESID 52 (T): HA 3.773 3.773 3.633 0.140 RESID 52 (T): C 176.402 176.402 176.062 0.340 RESID 52 (T): CA 66.690 66.690 64.239 2.451 RESID 52 (T): CB 68.921 68.921 68.862 0.058 RESID 52 (T): H 8.072 8.072 7.884 0.188 RESID 53 (V): N 120.307 120.307 121.369 -1.062 RESID 53 (V): HA 3.663 3.663 3.670 -0.007 RESID 53 (V): C 177.362 177.362 177.273 0.089 RESID 53 (V): CA 66.292 66.292 66.980 -0.688 RESID 53 (V): CB 31.717 31.717 31.621 0.096 RESID 53 (V): H 8.006 8.006 7.573 0.433 RESID 54 (F): N 119.041 119.041 116.669 2.372 RESID 54 (F): HA 4.228 4.228 4.089 0.139 RESID 54 (F): C 177.476 177.476 175.563 1.913 RESID 54 (F): CA 60.892 60.892 59.512 1.380 RESID 54 (F): CB 38.596 38.596 38.611 -0.015 RESID 54 (F): H 8.143 8.143 7.587 0.556 RESID 55 (R): N 117.543 117.543 119.755 -2.212 RESID 55 (R): HA 3.863 3.863 3.248 0.615 RESID 55 (R): C 177.832 177.832 177.476 0.356 RESID 55 (R): CA 57.706 57.706 56.687 1.020 RESID 55 (R): CB 29.476 29.476 29.743 -0.267 RESID 55 (R): H 8.112 8.112 7.122 0.990 RESID 56 (K): N 118.390 118.390 119.051 -0.661 RESID 56 (K): HA 4.163 4.163 3.805 0.358 RESID 56 (K): C 177.400 177.400 178.227 -0.827 RESID 56 (K): CA 57.710 57.710 58.863 -1.153 RESID 56 (K): CB 32.779 32.779 31.830 0.949 RESID 56 (K): H 7.789 7.789 8.006 -0.217 RESID 57 (K): N 118.190 118.190 117.260 0.930 RESID 57 (K): HA 4.259 4.259 4.320 -0.061 RESID 57 (K): C 176.791 176.791 177.382 -0.591 RESID 57 (K): CA 56.425 56.425 55.602 0.823 RESID 57 (K): CB 32.823 32.823 30.735 2.088 RESID 57 (K): H 7.821 7.821 7.230 0.591 RESID 58 (G): N 107.289 107.289 109.084 -1.795 RESID 58 (G): C 173.607 173.607 175.114 -1.507 RESID 58 (G): CA 45.474 45.474 46.454 -0.980 RESID 58 (G): H 7.927 7.927 8.321 -0.394 RESID 59 (H): N 116.847 116.847 117.461 -0.614 RESID 59 (H): HA 4.693 4.693 4.481 0.212 RESID 59 (H): C 174.153 174.153 176.277 -2.124 RESID 59 (H): CA 55.158 55.158 56.437 -1.279 RESID 59 (H): CB 28.915 28.915 30.802 -1.887 RESID 59 (H): H 8.120 8.120 7.517 0.603 RESID 60 (H): N 118.028 118.028 118.700 -0.672 RESID 60 (H): HA 4.692 4.692 3.869 0.823 RESID 60 (H): C 173.987 173.987 175.366 -1.379 RESID 60 (H): CA 55.508 55.508 57.640 -2.132 RESID 60 (H): CB 28.825 28.825 28.547 0.278 RESID 60 (H): H 8.328 8.328 8.384 -0.056 RESID 61 (H): N 118.101 118.101 119.456 -1.355 RESID 61 (H): HA 4.690 4.690 4.003 0.687 RESID 61 (H): C 174.032 174.032 175.671 -1.639 RESID 61 (H): CA 55.718 55.718 56.482 -0.764 RESID 61 (H): CB 28.895 28.895 29.545 -0.650 RESID 61 (H): H 8.351 8.351 7.490 0.861 RESID 62 (H): N 118.704 118.704 120.134 -1.430 RESID 62 (H): HA 4.701 4.701 4.138 0.563 RESID 62 (H): C 173.803 173.803 177.043 -3.240 RESID 62 (H): CA 55.604 55.604 56.685 -1.081 RESID 62 (H): CB 29.163 29.163 30.422 -1.259 RESID 62 (H): H 8.381 8.381 8.487 -0.106 RESID 63 (H): N 118.853 118.853 120.533 -1.680 RESID 63 (H): HA 4.681 4.681 4.511 0.170 RESID 63 (H): C 173.576 173.576 175.725 -2.149 RESID 63 (H): CA 55.698 55.698 56.418 -0.720 RESID 63 (H): CB 29.133 29.133 27.466 1.667 RESID 63 (H): H 8.299 8.299 8.824 -0.525 N HA C CA CB H RESID 3 (E): 0.400 0.231 0.185 0.029 0.612 -0.259 RESID 4 (G): 1.339 ----- 0.712 0.961 ----- 0.380 RESID 5 (G): -0.954 ----- 1.057 0.853 ----- 0.146 RESID 6 (D): -2.334 -0.272 1.048 -0.006 -2.203 -0.247 RESID 7 (F): -4.320 -0.045 1.235 0.838 -2.984 0.200 RESID 8 (D): -0.221 0.258 0.985 0.118 -0.411 0.369 RESID 9 (N): 3.471 -0.087 -0.022 1.831 0.559 -0.202 RESID 10 (Y): -2.286 0.244 0.413 0.242 3.079 -0.218 RESID 11 (Y): -0.077 0.361 0.904 -0.691 2.423 -0.355 RESID 12 (G): 2.255 ----- 1.200 0.598 ----- 0.267 RESID 13 (A): -3.173 -0.190 2.519 0.101 -0.448 0.058 RESID 14 (D): -1.931 -0.111 0.447 -0.214 -1.661 0.106 RESID 15 (N): 0.764 -0.079 -0.690 0.131 0.064 0.038 RESID 16 (Q): 0.421 0.155 0.399 0.165 1.313 0.309 RESID 17 (S): 0.125 0.203 -0.143 -0.441 0.346 0.320 RESID 18 (E): -5.386 0.013 -0.524 0.577 -1.833 -0.242 RESID 19 (C): 1.981 0.283 0.276 -1.040 1.523 -0.703 RESID 20 (E): 6.022 -0.327 -0.448 -0.290 -2.204 0.044 RESID 21 (Y): 0.761 0.262 1.412 -0.593 1.000 -0.540 RESID 22 (T): 0.548 1.255 1.550 -0.220 0.704 0.520 RESID 23 (D): 0.719 0.153 -0.349 0.801 -0.332 1.084 RESID 24 (W): 2.301 0.238 -0.401 -0.405 1.101 1.286 RESID 25 (K): 2.204 -0.502 0.553 1.798 0.063 -0.672 RESID 26 (S): -2.141 -0.117 0.253 1.197 -0.437 -0.004 RESID 27 (S): -1.733 0.260 0.543 0.585 1.496 -0.949 RESID 28 (G): 5.027 ----- -0.157 1.126 ----- 0.483 RESID 29 (A): 2.290 0.404 0.746 -0.530 2.300 -0.229 RESID 30 (L): 3.083 -0.224 -0.388 2.298 -0.549 0.085 RESID 31 (I): -3.128 -0.282 0.413 0.271 -1.632 -0.019 RESID 32 (P): ----- 0.075 0.839 -0.070 0.230 ----- RESID 33 (A): 0.457 -0.179 -0.056 1.498 -0.225 -0.860 RESID 34 (I): -0.314 -0.331 1.166 2.409 -1.081 0.546 RESID 35 (Y): -2.024 -0.134 1.015 -0.327 -1.424 0.045 RESID 36 (M): 0.533 -0.088 -0.204 -0.172 -0.849 0.366 RESID 37 (L): 0.611 0.018 0.373 0.846 -0.008 0.302 RESID 38 (V): 2.351 -0.475 1.384 3.457 -0.755 0.936 RESID 39 (F): -0.508 -0.228 1.062 -0.274 -1.510 0.292 RESID 40 (L): 2.681 -0.256 2.185 0.573 1.348 0.233 RESID 41 (L): 1.783 -0.139 0.958 1.921 -0.330 0.828 RESID 42 (G): 0.553 ----- 1.154 1.086 ----- 0.239 RESID 43 (T): -1.074 -0.226 1.163 2.889 -0.512 0.560 RESID 44 (T): -1.525 0.433 0.535 -1.693 2.823 -0.645 RESID 45 (G): -2.210 ----- 1.691 1.328 ----- -0.425 RESID 46 (N): -0.777 0.486 0.527 0.384 2.313 0.023 RESID 47 (G): 0.984 ----- 0.986 1.628 ----- -0.046 RESID 48 (L): 2.518 -0.149 2.188 1.430 -0.689 0.185 RESID 49 (V): 0.832 -0.288 0.181 1.042 -0.292 -0.279 RESID 50 (L): 3.444 -0.714 -0.036 1.205 0.655 0.055 RESID 51 (W): -3.067 -0.192 0.853 0.331 1.561 -0.046 RESID 52 (T): -1.248 0.140 0.340 2.451 0.058 0.188 RESID 53 (V): -1.062 -0.007 0.089 -0.688 0.096 0.433 RESID 54 (F): 2.372 0.139 1.913 1.380 -0.015 0.556 RESID 55 (R): -2.212 0.615 0.356 1.020 -0.267 0.990 RESID 56 (K): -0.661 0.358 -0.827 -1.153 0.949 -0.217 RESID 57 (K): 0.930 -0.061 -0.591 0.823 2.088 0.591 RESID 58 (G): -1.795 ----- -1.507 -0.980 ----- -0.394 RESID 59 (H): -0.614 0.212 -2.124 -1.279 -1.887 0.603 RESID 60 (H): -0.672 0.823 -1.379 -2.132 0.278 -0.056 RESID 61 (H): -1.355 0.687 -1.639 -0.764 -0.650 0.861 RESID 62 (H): -1.430 0.563 -3.240 -1.081 -1.259 -0.106 RESID 63 (H): -1.680 0.170 -2.149 -0.720 1.667 -0.525 DATA CS_STAT_INFO N RMS: 2.177 ppm Count: 61 Average Difference: -0.054 +/- 2.195 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 64 Average Difference: -0.086 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 62 Average Difference: -0.330 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 62 Average Difference: -0.415 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 54 Average Difference: -0.109 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 61 Average Difference: -0.103 +/- 0.473 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.463 1.299 RESID 2 (E): HA 4.438 4.438 4.751 -0.313 RESID 2 (E): C 175.581 175.581 175.203 0.378 RESID 2 (E): CA 56.360 56.360 56.491 -0.131 RESID 2 (E): CB 29.582 29.582 29.484 0.098 RESID 2 (E): H 8.628 8.628 8.730 -0.102 RESID 3 (E): N 121.071 121.071 121.175 -0.104 RESID 3 (E): HA 4.381 4.381 4.590 -0.209 RESID 3 (E): C 176.457 176.457 176.667 -0.210 RESID 3 (E): CA 56.348 56.348 55.727 0.621 RESID 3 (E): CB 29.199 29.199 30.344 -1.145 RESID 3 (E): H 8.393 8.393 8.320 0.073 RESID 4 (G): N 109.717 109.717 108.541 1.176 RESID 4 (G): C 174.677 174.677 174.717 -0.040 RESID 4 (G): CA 45.641 45.641 44.856 0.785 RESID 4 (G): H 8.377 8.377 8.305 0.072 RESID 5 (G): N 108.373 108.373 109.522 -1.149 RESID 5 (G): C 174.047 174.047 173.160 0.887 RESID 5 (G): CA 45.572 45.572 45.294 0.278 RESID 5 (G): H 8.115 8.115 8.270 -0.155 RESID 6 (D): N 118.996 118.996 120.740 -1.744 RESID 6 (D): HA 4.649 4.649 4.642 0.007 RESID 6 (D): C 175.903 175.903 174.702 1.201 RESID 6 (D): CA 54.045 54.045 54.362 -0.317 RESID 6 (D): CB 39.344 39.344 41.854 -2.510 RESID 6 (D): H 8.166 8.166 7.906 0.260 RESID 7 (F): N 119.750 119.750 121.447 -1.697 RESID 7 (F): HA 4.550 4.550 4.687 -0.137 RESID 7 (F): C 175.919 175.919 175.020 0.899 RESID 7 (F): CA 58.932 58.932 58.051 0.881 RESID 7 (F): CB 39.180 39.180 41.142 -1.962 RESID 7 (F): H 8.151 8.151 8.004 0.147 RESID 8 (D): N 118.526 118.526 119.066 -0.540 RESID 8 (D): HA 4.498 4.498 4.264 0.234 RESID 8 (D): C 175.787 175.787 174.873 0.914 RESID 8 (D): CA 54.635 54.635 54.969 -0.334 RESID 8 (D): CB 39.203 39.203 39.886 -0.683 RESID 8 (D): H 8.161 8.161 8.470 -0.309 RESID 9 (N): N 117.291 117.291 117.587 -0.296 RESID 9 (N): HA 4.571 4.571 4.721 -0.150 RESID 9 (N): C 175.142 175.142 173.629 1.513 RESID 9 (N): CA 53.934 53.934 52.658 1.276 RESID 9 (N): CB 38.792 38.792 39.201 -0.409 RESID 9 (N): H 8.013 8.013 8.269 -0.256 RESID 10 (Y): N 119.112 119.112 121.225 -2.113 RESID 10 (Y): HA 4.446 4.446 4.343 0.103 RESID 10 (Y): C 175.513 175.513 173.885 1.628 RESID 10 (Y): CA 58.974 58.974 57.303 1.671 RESID 10 (Y): CB 38.883 38.883 38.302 0.581 RESID 10 (Y): H 7.848 7.848 7.972 -0.124 RESID 11 (Y): N 119.438 119.438 123.156 -3.718 RESID 11 (Y): HA 4.507 4.507 4.297 0.210 RESID 11 (Y): C 175.939 175.939 173.996 1.943 RESID 11 (Y): CA 58.297 58.297 57.909 0.388 RESID 11 (Y): CB 38.967 38.967 38.648 0.319 RESID 11 (Y): H 7.849 7.849 7.766 0.083 RESID 12 (G): N 109.685 109.685 107.745 1.940 RESID 12 (G): C 174.099 174.099 172.816 1.283 RESID 12 (G): CA 45.545 45.545 44.930 0.615 RESID 12 (G): H 7.792 7.792 8.161 -0.369 RESID 13 (A): N 123.072 123.072 122.373 0.699 RESID 13 (A): HA 4.275 4.275 4.071 0.204 RESID 13 (A): C 177.669 177.669 176.283 1.386 RESID 13 (A): CA 52.970 52.970 52.814 0.156 RESID 13 (A): CB 19.290 19.290 17.783 1.507 RESID 13 (A): H 7.880 7.880 8.376 -0.496 RESID 14 (D): N 117.540 117.540 119.115 -1.575 RESID 14 (D): HA 4.649 4.649 4.640 0.009 RESID 14 (D): C 175.649 175.649 175.838 -0.189 RESID 14 (D): CA 53.964 53.964 53.469 0.495 RESID 14 (D): CB 39.683 39.683 41.217 -1.534 RESID 14 (D): H 8.281 8.281 8.527 -0.246 RESID 15 (N): N 118.400 118.400 118.807 -0.407 RESID 15 (N): HA 4.686 4.686 4.663 0.023 RESID 15 (N): C 175.351 175.351 175.857 -0.506 RESID 15 (N): CA 53.608 53.608 53.252 0.356 RESID 15 (N): CB 38.942 38.942 38.659 0.283 RESID 15 (N): H 8.137 8.137 8.406 -0.269 RESID 16 (Q): N 120.072 120.072 119.951 0.121 RESID 16 (Q): HA 4.360 4.360 4.311 0.049 RESID 16 (Q): C 176.206 176.206 175.765 0.441 RESID 16 (Q): CA 56.402 56.402 56.181 0.221 RESID 16 (Q): CB 29.169 29.169 26.789 2.380 RESID 16 (Q): H 8.284 8.284 8.257 0.027 RESID 17 (S): N 116.112 116.112 117.272 -1.160 RESID 17 (S): HA 4.440 4.440 4.523 -0.083 RESID 17 (S): C 174.568 174.568 173.505 1.063 RESID 17 (S): CA 58.911 58.911 58.338 0.573 RESID 17 (S): CB 63.897 63.897 62.807 1.090 RESID 17 (S): H 8.211 8.211 8.504 -0.293 RESID 18 (E): N 121.378 121.378 121.803 -0.425 RESID 18 (E): HA 4.379 4.379 4.439 -0.060 RESID 18 (E): C 175.934 175.934 174.799 1.135 RESID 18 (E): CA 56.406 56.406 56.181 0.225 RESID 18 (E): CB 29.133 29.133 30.748 -1.615 RESID 18 (E): H 8.262 8.262 7.408 0.854 RESID 19 (C): N 119.418 119.418 122.437 -3.019 RESID 19 (C): HA 4.444 4.444 4.791 -0.347 RESID 19 (C): C 174.568 174.568 174.221 0.347 RESID 19 (C): CA 58.839 58.839 58.395 0.444 RESID 19 (C): CB 27.973 27.973 30.297 -2.324 RESID 19 (C): H 8.182 8.182 8.197 -0.015 RESID 20 (E): N 122.737 122.737 116.405 6.332 RESID 20 (E): HA 4.307 4.307 3.938 0.369 RESID 20 (E): C 176.083 176.083 175.464 0.619 RESID 20 (E): CA 56.540 56.540 57.822 -1.282 RESID 20 (E): CB 28.866 28.866 28.584 0.282 RESID 20 (E): H 8.303 8.303 8.624 -0.321 RESID 21 (Y): N 119.549 119.549 112.777 6.772 RESID 21 (Y): HA 4.474 4.474 4.178 0.296 RESID 21 (Y): C 175.826 175.826 173.824 2.002 RESID 21 (Y): CA 58.671 58.671 58.551 0.120 RESID 21 (Y): CB 38.589 38.589 38.447 0.142 RESID 21 (Y): H 7.888 7.888 7.797 0.091 RESID 22 (T): N 112.218 112.218 113.568 -1.350 RESID 22 (T): HA 4.163 4.163 3.210 0.953 RESID 22 (T): C 174.737 174.737 173.675 1.062 RESID 22 (T): CA 62.778 62.778 62.744 0.034 RESID 22 (T): CB 69.531 69.531 68.554 0.977 RESID 22 (T): H 7.683 7.683 7.082 0.601 RESID 23 (D): N 121.090 121.090 118.389 2.701 RESID 23 (D): HA 4.711 4.711 4.714 -0.003 RESID 23 (D): C 176.279 176.279 175.715 0.564 RESID 23 (D): CA 54.110 54.110 52.729 1.381 RESID 23 (D): CB 39.338 39.338 40.788 -1.450 RESID 23 (D): H 8.059 8.059 7.310 0.749 RESID 24 (W): N 121.546 121.546 118.864 2.682 RESID 24 (W): HA 4.486 4.486 4.347 0.139 RESID 24 (W): C 177.051 177.051 177.560 -0.509 RESID 24 (W): CA 58.828 58.828 58.268 0.560 RESID 24 (W): CB 29.068 29.068 28.132 0.936 RESID 24 (W): H 7.888 7.888 6.996 0.892 RESID 25 (K): N 120.106 120.106 119.029 1.077 RESID 25 (K): HA 3.990 3.990 4.237 -0.247 RESID 25 (K): C 176.764 176.764 177.488 -0.724 RESID 25 (K): CA 57.722 57.722 57.218 0.504 RESID 25 (K): CB 32.301 32.301 32.304 -0.003 RESID 25 (K): H 7.620 7.620 8.279 -0.659 RESID 26 (S): N 114.114 114.114 115.006 -0.892 RESID 26 (S): HA 4.471 4.471 4.278 0.193 RESID 26 (S): C 175.124 175.124 174.235 0.889 RESID 26 (S): CA 58.757 58.757 59.001 -0.244 RESID 26 (S): CB 63.812 63.812 62.321 1.491 RESID 26 (S): H 7.796 7.796 8.618 -0.822 RESID 27 (S): N 116.655 116.655 114.710 1.945 RESID 27 (S): HA 4.386 4.386 4.150 0.236 RESID 27 (S): C 175.505 175.505 175.316 0.189 RESID 27 (S): CA 59.611 59.611 59.225 0.386 RESID 27 (S): CB 64.117 64.117 62.113 2.004 RESID 27 (S): H 8.046 8.046 8.536 -0.489 RESID 28 (G): N 111.049 111.049 107.165 3.884 RESID 28 (G): C 174.495 174.495 173.967 0.528 RESID 28 (G): CA 46.121 46.121 45.465 0.656 RESID 28 (G): H 8.304 8.304 8.311 -0.007 RESID 29 (A): N 121.693 121.693 119.796 1.897 RESID 29 (A): HA 4.349 4.349 4.033 0.316 RESID 29 (A): C 177.695 177.695 177.177 0.518 RESID 29 (A): CA 53.111 53.111 53.191 -0.080 RESID 29 (A): CB 19.964 19.964 17.883 2.081 RESID 29 (A): H 7.941 7.941 7.936 0.005 RESID 30 (L): N 117.996 117.996 118.739 -0.743 RESID 30 (L): HA 4.182 4.182 4.541 -0.359 RESID 30 (L): C 177.484 177.484 176.252 1.232 RESID 30 (L): CA 57.970 57.970 55.129 2.841 RESID 30 (L): CB 42.422 42.422 43.065 -0.643 RESID 30 (L): H 7.968 7.968 7.827 0.141 RESID 31 (I): N 117.106 117.106 118.575 -1.469 RESID 31 (I): HA 3.939 3.939 4.175 -0.236 RESID 31 (I): C 174.998 174.998 174.870 0.128 RESID 31 (I): CA 65.922 65.922 62.774 3.148 RESID 31 (I): CB 35.108 35.108 36.939 -1.831 RESID 31 (I): H 8.027 8.027 8.141 -0.114 RESID 32 (P): HA 4.284 4.284 4.472 -0.188 RESID 32 (P): C 178.663 178.663 178.067 0.596 RESID 32 (P): CA 65.993 65.993 66.248 -0.255 RESID 32 (P): CB 31.056 31.056 31.362 -0.306 RESID 33 (A): N 119.031 119.031 118.123 0.908 RESID 33 (A): HA 4.166 4.166 4.122 0.044 RESID 33 (A): C 178.942 178.942 178.500 0.442 RESID 33 (A): CA 55.540 55.540 54.281 1.259 RESID 33 (A): CB 18.485 18.485 17.936 0.549 RESID 33 (A): H 7.580 7.580 8.453 -0.873 RESID 34 (I): N 117.923 117.923 115.626 2.297 RESID 34 (I): HA 3.699 3.699 3.899 -0.200 RESID 34 (I): C 177.833 177.833 177.451 0.382 RESID 34 (I): CA 65.112 65.112 63.853 1.259 RESID 34 (I): CB 37.351 37.351 38.302 -0.951 RESID 34 (I): H 8.234 8.234 7.347 0.887 RESID 35 (Y): N 118.746 118.746 120.861 -2.115 RESID 35 (Y): HA 4.115 4.115 4.079 0.036 RESID 35 (Y): C 178.044 178.044 178.033 0.011 RESID 35 (Y): CA 61.758 61.758 62.410 -0.652 RESID 35 (Y): CB 38.015 38.015 38.492 -0.477 RESID 35 (Y): H 8.355 8.355 7.985 0.370 RESID 36 (M): N 117.813 117.813 116.723 1.090 RESID 36 (M): HA 4.281 4.281 4.343 -0.062 RESID 36 (M): C 178.139 178.139 177.861 0.278 RESID 36 (M): CA 58.482 58.482 58.799 -0.317 RESID 36 (M): CB 31.716 31.716 32.080 -0.364 RESID 36 (M): H 8.107 8.107 8.372 -0.265 RESID 37 (L): N 120.311 120.311 119.657 0.654 RESID 37 (L): HA 4.075 4.075 4.434 -0.359 RESID 37 (L): C 178.399 178.399 177.706 0.693 RESID 37 (L): CA 58.470 58.470 57.044 1.426 RESID 37 (L): CB 41.953 41.953 42.909 -0.956 RESID 37 (L): H 8.229 8.229 7.846 0.383 RESID 38 (V): N 118.080 118.080 119.212 -1.132 RESID 38 (V): HA 3.525 3.525 3.830 -0.305 RESID 38 (V): C 178.139 178.139 177.265 0.874 RESID 38 (V): CA 67.152 67.152 64.981 2.171 RESID 38 (V): CB 31.450 31.450 31.490 -0.040 RESID 38 (V): H 8.363 8.363 7.865 0.498 RESID 39 (F): N 120.151 120.151 119.501 0.650 RESID 39 (F): HA 4.223 4.223 4.383 -0.160 RESID 39 (F): C 178.544 178.544 175.970 2.574 RESID 39 (F): CA 61.326 61.326 61.396 -0.070 RESID 39 (F): CB 38.916 38.916 39.590 -0.674 RESID 39 (F): H 8.306 8.306 8.205 0.101 RESID 40 (L): N 121.004 121.004 114.404 6.600 RESID 40 (L): HA 4.023 4.023 4.609 -0.586 RESID 40 (L): C 179.704 179.704 177.763 1.941 RESID 40 (L): CA 57.938 57.938 55.560 2.378 RESID 40 (L): CB 42.292 42.292 42.604 -0.312 RESID 40 (L): H 8.567 8.567 7.359 1.208 RESID 41 (L): N 119.593 119.593 117.139 2.454 RESID 41 (L): HA 4.061 4.061 4.403 -0.342 RESID 41 (L): C 178.966 178.966 177.495 1.471 RESID 41 (L): CA 57.696 57.696 54.926 2.770 RESID 41 (L): CB 41.792 41.792 40.885 0.907 RESID 41 (L): H 8.503 8.503 7.409 1.094 RESID 42 (G): N 105.838 105.838 104.255 1.583 RESID 42 (G): C 175.587 175.587 174.046 1.541 RESID 42 (G): CA 46.570 46.570 45.615 0.955 RESID 42 (G): H 8.355 8.355 8.049 0.306 RESID 43 (T): N 112.333 112.333 115.959 -3.626 RESID 43 (T): HA 4.290 4.290 4.379 -0.089 RESID 43 (T): C 175.765 175.765 176.451 -0.686 RESID 43 (T): CA 63.680 63.680 62.305 1.375 RESID 43 (T): CB 69.626 69.626 69.278 0.348 RESID 43 (T): H 7.895 7.895 7.587 0.308 RESID 44 (T): N 112.041 112.041 115.635 -3.594 RESID 44 (T): HA 4.388 4.388 4.078 0.310 RESID 44 (T): C 175.555 175.555 175.568 -0.013 RESID 44 (T): CA 62.732 62.732 64.408 -1.676 RESID 44 (T): CB 70.240 70.240 68.765 1.475 RESID 44 (T): H 7.684 7.684 8.494 -0.810 RESID 45 (G): N 109.756 109.756 108.612 1.144 RESID 45 (G): C 174.948 174.948 173.451 1.497 RESID 45 (G): CA 46.352 46.352 45.117 1.235 RESID 45 (G): H 8.058 8.058 8.173 -0.115 RESID 46 (N): N 117.561 117.561 118.224 -0.663 RESID 46 (N): HA 4.845 4.845 4.556 0.289 RESID 46 (N): C 175.853 175.853 174.753 1.100 RESID 46 (N): CA 54.092 54.092 54.129 -0.037 RESID 46 (N): CB 39.513 39.513 38.207 1.306 RESID 46 (N): H 8.202 8.202 8.468 -0.266 RESID 47 (G): N 108.715 108.715 106.160 2.555 RESID 47 (G): C 174.431 174.431 174.992 -0.561 RESID 47 (G): CA 47.161 47.161 45.236 1.925 RESID 47 (G): H 8.600 8.600 8.010 0.590 RESID 48 (L): N 120.089 120.089 121.029 -0.940 RESID 48 (L): HA 4.319 4.319 4.716 -0.397 RESID 48 (L): C 179.243 179.243 178.400 0.843 RESID 48 (L): CA 57.316 57.316 56.086 1.230 RESID 48 (L): CB 41.838 41.838 42.494 -0.656 RESID 48 (L): H 8.003 8.003 7.854 0.149 RESID 49 (V): N 120.573 120.573 119.579 0.994 RESID 49 (V): HA 3.821 3.821 3.907 -0.086 RESID 49 (V): C 177.520 177.520 177.048 0.472 RESID 49 (V): CA 66.062 66.062 65.156 0.906 RESID 49 (V): CB 31.488 31.488 30.841 0.647 RESID 49 (V): H 7.910 7.910 8.107 -0.197 RESID 50 (L): N 119.718 119.718 118.135 1.583 RESID 50 (L): HA 4.027 4.027 4.511 -0.484 RESID 50 (L): C 178.169 178.169 178.366 -0.197 RESID 50 (L): CA 58.052 58.052 56.062 1.990 RESID 50 (L): CB 41.741 41.741 41.627 0.114 RESID 50 (L): H 7.860 7.860 7.647 0.213 RESID 51 (W): N 118.071 118.071 121.930 -3.859 RESID 51 (W): HA 4.542 4.542 4.645 -0.103 RESID 51 (W): C 177.296 177.296 176.926 0.370 RESID 51 (W): CA 59.918 59.918 59.761 0.156 RESID 51 (W): CB 29.975 29.975 29.130 0.845 RESID 51 (W): H 8.109 8.109 8.656 -0.547 RESID 52 (T): N 113.243 113.243 114.931 -1.688 RESID 52 (T): HA 3.773 3.773 3.849 -0.076 RESID 52 (T): C 176.402 176.402 175.975 0.427 RESID 52 (T): CA 66.690 66.690 63.760 2.930 RESID 52 (T): CB 68.921 68.921 68.663 0.258 RESID 52 (T): H 8.072 8.072 7.610 0.462 RESID 53 (V): N 120.307 120.307 122.068 -1.761 RESID 53 (V): HA 3.663 3.663 3.630 0.033 RESID 53 (V): C 177.362 177.362 177.071 0.291 RESID 53 (V): CA 66.292 66.292 66.603 -0.312 RESID 53 (V): CB 31.717 31.717 31.871 -0.154 RESID 53 (V): H 8.006 8.006 7.191 0.815 RESID 54 (F): N 119.041 119.041 118.571 0.470 RESID 54 (F): HA 4.228 4.228 4.028 0.200 RESID 54 (F): C 177.476 177.476 175.931 1.545 RESID 54 (F): CA 60.892 60.892 60.561 0.331 RESID 54 (F): CB 38.596 38.596 38.785 -0.189 RESID 54 (F): H 8.143 8.143 7.705 0.438 RESID 55 (R): N 117.543 117.543 118.676 -1.133 RESID 55 (R): HA 3.863 3.863 2.997 0.866 RESID 55 (R): C 177.832 177.832 178.007 -0.175 RESID 55 (R): CA 57.706 57.706 57.549 0.157 RESID 55 (R): CB 29.476 29.476 29.623 -0.147 RESID 55 (R): H 8.112 8.112 7.083 1.029 RESID 56 (K): N 118.390 118.390 117.646 0.744 RESID 56 (K): HA 4.163 4.163 3.822 0.341 RESID 56 (K): C 177.400 177.400 178.567 -1.167 RESID 56 (K): CA 57.710 57.710 58.944 -1.234 RESID 56 (K): CB 32.779 32.779 32.011 0.768 RESID 56 (K): H 7.789 7.789 7.688 0.101 RESID 57 (K): N 118.190 118.190 117.037 1.153 RESID 57 (K): HA 4.259 4.259 4.347 -0.088 RESID 57 (K): C 176.791 176.791 177.461 -0.670 RESID 57 (K): CA 56.425 56.425 56.348 0.077 RESID 57 (K): CB 32.823 32.823 30.866 1.957 RESID 57 (K): H 7.821 7.821 7.197 0.624 RESID 58 (G): N 107.289 107.289 107.928 -0.639 RESID 58 (G): C 173.607 173.607 174.787 -1.180 RESID 58 (G): CA 45.474 45.474 46.175 -0.701 RESID 58 (G): H 7.927 7.927 8.334 -0.407 RESID 59 (H): N 116.847 116.847 115.555 1.292 RESID 59 (H): HA 4.693 4.693 4.584 0.109 RESID 59 (H): C 174.153 174.153 174.585 -0.432 RESID 59 (H): CA 55.158 55.158 56.453 -1.294 RESID 59 (H): CB 28.915 28.915 31.649 -2.734 RESID 59 (H): H 8.120 8.120 7.725 0.395 RESID 60 (H): N 118.028 118.028 121.884 -3.856 RESID 60 (H): HA 4.692 4.692 4.281 0.411 RESID 60 (H): C 173.987 173.987 175.551 -1.564 RESID 60 (H): CA 55.508 55.508 56.758 -1.250 RESID 60 (H): CB 28.825 28.825 30.148 -1.323 RESID 60 (H): H 8.328 8.328 8.422 -0.094 RESID 61 (H): N 118.101 118.101 124.195 -6.094 RESID 61 (H): HA 4.690 4.690 4.337 0.353 RESID 61 (H): C 174.032 174.032 175.334 -1.302 RESID 61 (H): CA 55.718 55.718 57.868 -2.150 RESID 61 (H): CB 28.895 28.895 29.829 -0.934 RESID 61 (H): H 8.351 8.351 8.423 -0.072 RESID 62 (H): N 118.704 118.704 121.708 -3.004 RESID 62 (H): HA 4.701 4.701 4.657 0.044 RESID 62 (H): C 173.803 173.803 174.579 -0.776 RESID 62 (H): CA 55.604 55.604 56.112 -0.508 RESID 62 (H): CB 29.163 29.163 30.900 -1.737 RESID 62 (H): H 8.381 8.381 8.607 -0.226 RESID 63 (H): N 118.853 118.853 119.590 -0.737 RESID 63 (H): HA 4.681 4.681 4.048 0.633 RESID 63 (H): C 173.576 173.576 173.990 -0.414 RESID 63 (H): CA 55.698 55.698 57.226 -1.528 RESID 63 (H): CB 29.133 29.133 28.912 0.221 RESID 63 (H): H 8.299 8.299 8.589 -0.290 N HA C CA CB H RESID 3 (E): -0.104 -0.209 -0.210 0.621 -1.145 0.073 RESID 4 (G): 1.176 ----- -0.040 0.785 ----- 0.072 RESID 5 (G): -1.149 ----- 0.887 0.278 ----- -0.155 RESID 6 (D): -1.744 0.007 1.201 -0.317 -2.510 0.260 RESID 7 (F): -1.697 -0.137 0.899 0.881 -1.962 0.147 RESID 8 (D): -0.540 0.234 0.914 -0.334 -0.683 -0.309 RESID 9 (N): -0.296 -0.150 1.513 1.276 -0.409 -0.256 RESID 10 (Y): -2.113 0.103 1.628 1.671 0.581 -0.124 RESID 11 (Y): -3.718 0.210 1.943 0.388 0.319 0.083 RESID 12 (G): 1.940 ----- 1.283 0.615 ----- -0.369 RESID 13 (A): 0.699 0.204 1.386 0.156 1.507 -0.496 RESID 14 (D): -1.575 0.009 -0.189 0.495 -1.534 -0.246 RESID 15 (N): -0.407 0.023 -0.506 0.356 0.283 -0.269 RESID 16 (Q): 0.121 0.049 0.441 0.221 2.380 0.027 RESID 17 (S): -1.160 -0.083 1.063 0.573 1.090 -0.293 RESID 18 (E): -0.425 -0.060 1.135 0.225 -1.615 0.854 RESID 19 (C): -3.019 -0.347 0.347 0.444 -2.324 -0.015 RESID 20 (E): 6.332 0.369 0.619 -1.282 0.282 -0.321 RESID 21 (Y): 6.772 0.296 2.002 0.120 0.142 0.091 RESID 22 (T): -1.350 0.953 1.062 0.034 0.977 0.601 RESID 23 (D): 2.701 -0.003 0.564 1.381 -1.450 0.749 RESID 24 (W): 2.682 0.139 -0.509 0.560 0.936 0.892 RESID 25 (K): 1.077 -0.247 -0.724 0.504 -0.003 -0.659 RESID 26 (S): -0.892 0.193 0.889 -0.244 1.491 -0.822 RESID 27 (S): 1.945 0.236 0.189 0.386 2.004 -0.489 RESID 28 (G): 3.884 ----- 0.528 0.656 ----- -0.007 RESID 29 (A): 1.897 0.316 0.518 -0.080 2.081 0.005 RESID 30 (L): -0.743 -0.359 1.232 2.841 -0.643 0.141 RESID 31 (I): -1.469 -0.236 0.128 3.148 -1.831 -0.114 RESID 32 (P): ----- -0.188 0.596 -0.255 -0.306 ----- RESID 33 (A): 0.908 0.044 0.442 1.259 0.549 -0.873 RESID 34 (I): 2.297 -0.200 0.382 1.259 -0.951 0.887 RESID 35 (Y): -2.115 0.036 0.011 -0.652 -0.477 0.370 RESID 36 (M): 1.090 -0.062 0.278 -0.317 -0.364 -0.265 RESID 37 (L): 0.654 -0.359 0.693 1.426 -0.956 0.383 RESID 38 (V): -1.132 -0.305 0.874 2.171 -0.040 0.498 RESID 39 (F): 0.650 -0.160 2.574 -0.070 -0.674 0.101 RESID 40 (L): 6.600 -0.586 1.941 2.378 -0.312 1.208 RESID 41 (L): 2.454 -0.342 1.471 2.770 0.907 1.094 RESID 42 (G): 1.583 ----- 1.541 0.955 ----- 0.306 RESID 43 (T): -3.626 -0.089 -0.686 1.375 0.348 0.308 RESID 44 (T): -3.594 0.310 -0.013 -1.676 1.475 -0.810 RESID 45 (G): 1.144 ----- 1.497 1.235 ----- -0.115 RESID 46 (N): -0.663 0.289 1.100 -0.037 1.306 -0.266 RESID 47 (G): 2.555 ----- -0.561 1.925 ----- 0.590 RESID 48 (L): -0.940 -0.397 0.843 1.230 -0.656 0.149 RESID 49 (V): 0.994 -0.086 0.472 0.906 0.647 -0.197 RESID 50 (L): 1.583 -0.484 -0.197 1.990 0.114 0.213 RESID 51 (W): -3.859 -0.103 0.370 0.156 0.845 -0.547 RESID 52 (T): -1.688 -0.076 0.427 2.930 0.258 0.462 RESID 53 (V): -1.761 0.033 0.291 -0.312 -0.154 0.815 RESID 54 (F): 0.470 0.200 1.545 0.331 -0.189 0.438 RESID 55 (R): -1.133 0.866 -0.175 0.157 -0.147 1.029 RESID 56 (K): 0.744 0.341 -1.167 -1.234 0.768 0.101 RESID 57 (K): 1.153 -0.088 -0.670 0.077 1.957 0.624 RESID 58 (G): -0.639 ----- -1.180 -0.701 ----- -0.407 RESID 59 (H): 1.292 0.109 -0.432 -1.294 -2.734 0.395 RESID 60 (H): -3.856 0.411 -1.564 -1.250 -1.323 -0.094 RESID 61 (H): -6.094 0.353 -1.302 -2.150 -0.934 -0.072 RESID 62 (H): -3.004 0.044 -0.776 -0.508 -1.737 -0.226 RESID 63 (H): -0.737 0.633 -0.414 -1.528 0.221 -0.290 DATA CS_STAT_INFO N RMS: 2.458 ppm Count: 61 Average Difference: -0.024 +/- 2.478 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 64 Average Difference: -0.027 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 62 Average Difference: -0.464 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 62 Average Difference: -0.464 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 54 Average Difference: 0.083 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 61 Average Difference: -0.078 +/- 0.483 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.367 1.395 RESID 2 (E): HA 4.438 4.438 4.210 0.228 RESID 2 (E): C 175.581 175.581 175.424 0.157 RESID 2 (E): CA 56.360 56.360 56.959 -0.599 RESID 2 (E): CB 29.582 29.582 29.820 -0.237 RESID 2 (E): H 8.628 8.628 8.406 0.222 RESID 3 (E): N 121.071 121.071 121.304 -0.233 RESID 3 (E): HA 4.381 4.381 4.428 -0.047 RESID 3 (E): C 176.457 176.457 175.349 1.108 RESID 3 (E): CA 56.348 56.348 56.549 -0.201 RESID 3 (E): CB 29.199 29.199 30.176 -0.977 RESID 3 (E): H 8.393 8.393 8.448 -0.055 RESID 4 (G): N 109.717 109.717 111.234 -1.517 RESID 4 (G): C 174.677 174.677 175.041 -0.364 RESID 4 (G): CA 45.641 45.641 45.231 0.410 RESID 4 (G): H 8.377 8.377 8.837 -0.460 RESID 5 (G): N 108.373 108.373 108.390 -0.017 RESID 5 (G): C 174.047 174.047 173.603 0.444 RESID 5 (G): CA 45.572 45.572 44.722 0.850 RESID 5 (G): H 8.115 8.115 7.876 0.239 RESID 6 (D): N 118.996 118.996 118.548 0.448 RESID 6 (D): HA 4.649 4.649 4.558 0.091 RESID 6 (D): C 175.903 175.903 174.832 1.071 RESID 6 (D): CA 54.045 54.045 54.766 -0.721 RESID 6 (D): CB 39.344 39.344 40.701 -1.357 RESID 6 (D): H 8.166 8.166 8.014 0.152 RESID 7 (F): N 119.750 119.750 120.305 -0.555 RESID 7 (F): HA 4.550 4.550 4.572 -0.022 RESID 7 (F): C 175.919 175.919 175.001 0.918 RESID 7 (F): CA 58.932 58.932 57.781 1.151 RESID 7 (F): CB 39.180 39.180 40.991 -1.811 RESID 7 (F): H 8.151 8.151 7.802 0.349 RESID 8 (D): N 118.526 118.526 123.112 -4.586 RESID 8 (D): HA 4.498 4.498 4.367 0.131 RESID 8 (D): C 175.787 175.787 174.625 1.162 RESID 8 (D): CA 54.635 54.635 55.407 -0.772 RESID 8 (D): CB 39.203 39.203 40.813 -1.610 RESID 8 (D): H 8.161 8.161 8.443 -0.282 RESID 9 (N): N 117.291 117.291 116.109 1.182 RESID 9 (N): HA 4.571 4.571 4.723 -0.152 RESID 9 (N): C 175.142 175.142 173.283 1.859 RESID 9 (N): CA 53.934 53.934 53.536 0.398 RESID 9 (N): CB 38.792 38.792 39.291 -0.499 RESID 9 (N): H 8.013 8.013 8.157 -0.144 RESID 10 (Y): N 119.112 119.112 119.097 0.015 RESID 10 (Y): HA 4.446 4.446 4.553 -0.107 RESID 10 (Y): C 175.513 175.513 174.580 0.933 RESID 10 (Y): CA 58.974 58.974 57.334 1.640 RESID 10 (Y): CB 38.883 38.883 38.492 0.391 RESID 10 (Y): H 7.848 7.848 7.708 0.140 RESID 11 (Y): N 119.438 119.438 121.355 -1.917 RESID 11 (Y): HA 4.507 4.507 4.421 0.086 RESID 11 (Y): C 175.939 175.939 177.770 -1.831 RESID 11 (Y): CA 58.297 58.297 58.356 -0.059 RESID 11 (Y): CB 38.967 38.967 39.173 -0.206 RESID 11 (Y): H 7.849 7.849 8.258 -0.409 RESID 12 (G): N 109.685 109.685 108.382 1.303 RESID 12 (G): C 174.099 174.099 174.053 0.046 RESID 12 (G): CA 45.545 45.545 44.635 0.910 RESID 12 (G): H 7.792 7.792 8.697 -0.905 RESID 13 (A): N 123.072 123.072 126.077 -3.005 RESID 13 (A): HA 4.275 4.275 4.443 -0.168 RESID 13 (A): C 177.669 177.669 176.995 0.674 RESID 13 (A): CA 52.970 52.970 51.433 1.537 RESID 13 (A): CB 19.290 19.290 18.437 0.853 RESID 13 (A): H 7.880 7.880 7.835 0.045 RESID 14 (D): N 117.540 117.540 122.277 -4.737 RESID 14 (D): HA 4.649 4.649 4.663 -0.014 RESID 14 (D): C 175.649 175.649 175.318 0.331 RESID 14 (D): CA 53.964 53.964 54.911 -0.947 RESID 14 (D): CB 39.683 39.683 39.592 0.091 RESID 14 (D): H 8.281 8.281 8.056 0.225 RESID 15 (N): N 118.400 118.400 118.337 0.063 RESID 15 (N): HA 4.686 4.686 4.772 -0.086 RESID 15 (N): C 175.351 175.351 175.440 -0.089 RESID 15 (N): CA 53.608 53.608 53.990 -0.382 RESID 15 (N): CB 38.942 38.942 38.893 0.049 RESID 15 (N): H 8.137 8.137 7.798 0.339 RESID 16 (Q): N 120.072 120.072 119.936 0.136 RESID 16 (Q): HA 4.360 4.360 4.267 0.093 RESID 16 (Q): C 176.206 176.206 176.117 0.089 RESID 16 (Q): CA 56.402 56.402 56.300 0.102 RESID 16 (Q): CB 29.169 29.169 28.201 0.968 RESID 16 (Q): H 8.284 8.284 8.658 -0.374 RESID 17 (S): N 116.112 116.112 115.047 1.065 RESID 17 (S): HA 4.440 4.440 4.135 0.305 RESID 17 (S): C 174.568 174.568 173.394 1.174 RESID 17 (S): CA 58.911 58.911 58.990 -0.079 RESID 17 (S): CB 63.897 63.897 63.537 0.360 RESID 17 (S): H 8.211 8.211 7.814 0.397 RESID 18 (E): N 121.378 121.378 121.453 -0.075 RESID 18 (E): HA 4.379 4.379 4.590 -0.211 RESID 18 (E): C 175.934 175.934 175.584 0.350 RESID 18 (E): CA 56.406 56.406 55.875 0.531 RESID 18 (E): CB 29.133 29.133 30.770 -1.637 RESID 18 (E): H 8.262 8.262 8.491 -0.229 RESID 19 (C): N 119.418 119.418 118.263 1.155 RESID 19 (C): HA 4.444 4.444 4.868 -0.424 RESID 19 (C): C 174.568 174.568 173.871 0.697 RESID 19 (C): CA 58.839 58.839 58.047 0.792 RESID 19 (C): CB 27.973 27.973 30.537 -2.564 RESID 19 (C): H 8.182 8.182 8.123 0.059 RESID 20 (E): N 122.737 122.737 118.021 4.716 RESID 20 (E): HA 4.307 4.307 3.853 0.454 RESID 20 (E): C 176.083 176.083 175.882 0.201 RESID 20 (E): CA 56.540 56.540 58.165 -1.625 RESID 20 (E): CB 28.866 28.866 29.306 -0.440 RESID 20 (E): H 8.303 8.303 8.840 -0.537 RESID 21 (Y): N 119.549 119.549 113.367 6.182 RESID 21 (Y): HA 4.474 4.474 4.305 0.169 RESID 21 (Y): C 175.826 175.826 173.933 1.893 RESID 21 (Y): CA 58.671 58.671 58.169 0.503 RESID 21 (Y): CB 38.589 38.589 37.564 1.025 RESID 21 (Y): H 7.888 7.888 8.112 -0.224 RESID 22 (T): N 112.218 112.218 113.764 -1.546 RESID 22 (T): HA 4.163 4.163 3.336 0.827 RESID 22 (T): C 174.737 174.737 174.230 0.507 RESID 22 (T): CA 62.778 62.778 64.505 -1.727 RESID 22 (T): CB 69.531 69.531 68.913 0.618 RESID 22 (T): H 7.683 7.683 7.051 0.632 RESID 23 (D): N 121.090 121.090 120.510 0.580 RESID 23 (D): HA 4.711 4.711 4.737 -0.026 RESID 23 (D): C 176.279 176.279 176.551 -0.272 RESID 23 (D): CA 54.110 54.110 52.414 1.696 RESID 23 (D): CB 39.338 39.338 40.687 -1.349 RESID 23 (D): H 8.059 8.059 7.414 0.645 RESID 24 (W): N 121.546 121.546 119.814 1.732 RESID 24 (W): HA 4.486 4.486 4.301 0.185 RESID 24 (W): C 177.051 177.051 177.066 -0.015 RESID 24 (W): CA 58.828 58.828 57.760 1.069 RESID 24 (W): CB 29.068 29.068 27.690 1.378 RESID 24 (W): H 7.888 7.888 7.302 0.586 RESID 25 (K): N 120.106 120.106 120.340 -0.234 RESID 25 (K): HA 3.990 3.990 4.018 -0.028 RESID 25 (K): C 176.764 176.764 177.659 -0.895 RESID 25 (K): CA 57.722 57.722 57.733 -0.011 RESID 25 (K): CB 32.301 32.301 31.745 0.556 RESID 25 (K): H 7.620 7.620 8.148 -0.528 RESID 26 (S): N 114.114 114.114 116.435 -2.321 RESID 26 (S): HA 4.471 4.471 4.308 0.163 RESID 26 (S): C 175.124 175.124 173.805 1.319 RESID 26 (S): CA 58.757 58.757 59.061 -0.304 RESID 26 (S): CB 63.812 63.812 62.347 1.465 RESID 26 (S): H 7.796 7.796 8.442 -0.646 RESID 27 (S): N 116.655 116.655 109.129 7.526 RESID 27 (S): HA 4.386 4.386 4.188 0.198 RESID 27 (S): C 175.505 175.505 176.271 -0.766 RESID 27 (S): CA 59.611 59.611 60.123 -0.512 RESID 27 (S): CB 64.117 64.117 62.048 2.069 RESID 27 (S): H 8.046 8.046 8.475 -0.429 RESID 28 (G): N 111.049 111.049 109.776 1.273 RESID 28 (G): C 174.495 174.495 174.820 -0.325 RESID 28 (G): CA 46.121 46.121 46.386 -0.265 RESID 28 (G): H 8.304 8.304 7.963 0.341 RESID 29 (A): N 121.693 121.693 122.257 -0.564 RESID 29 (A): HA 4.349 4.349 4.399 -0.050 RESID 29 (A): C 177.695 177.695 177.201 0.494 RESID 29 (A): CA 53.111 53.111 53.206 -0.095 RESID 29 (A): CB 19.964 19.964 17.862 2.102 RESID 29 (A): H 7.941 7.941 8.398 -0.457 RESID 30 (L): N 117.996 117.996 118.017 -0.021 RESID 30 (L): HA 4.182 4.182 4.398 -0.216 RESID 30 (L): C 177.484 177.484 178.911 -1.427 RESID 30 (L): CA 57.970 57.970 56.026 1.944 RESID 30 (L): CB 42.422 42.422 42.833 -0.411 RESID 30 (L): H 7.968 7.968 7.612 0.356 RESID 31 (I): N 117.106 117.106 121.749 -4.643 RESID 31 (I): HA 3.939 3.939 4.049 -0.110 RESID 31 (I): C 174.998 174.998 175.247 -0.249 RESID 31 (I): CA 65.922 65.922 65.595 0.327 RESID 31 (I): CB 35.108 35.108 35.075 0.033 RESID 31 (I): H 8.027 8.027 7.498 0.529 RESID 32 (P): HA 4.284 4.284 4.426 -0.142 RESID 32 (P): C 178.663 178.663 177.129 1.534 RESID 32 (P): CA 65.993 65.993 65.622 0.371 RESID 32 (P): CB 31.056 31.056 30.802 0.254 RESID 33 (A): N 119.031 119.031 117.641 1.390 RESID 33 (A): HA 4.166 4.166 4.371 -0.205 RESID 33 (A): C 178.942 178.942 177.973 0.969 RESID 33 (A): CA 55.540 55.540 53.227 2.313 RESID 33 (A): CB 18.485 18.485 18.648 -0.162 RESID 33 (A): H 7.580 7.580 7.406 0.174 RESID 34 (I): N 117.923 117.923 115.765 2.158 RESID 34 (I): HA 3.699 3.699 4.149 -0.450 RESID 34 (I): C 177.833 177.833 176.771 1.062 RESID 34 (I): CA 65.112 65.112 62.195 2.917 RESID 34 (I): CB 37.351 37.351 38.813 -1.462 RESID 34 (I): H 8.234 8.234 8.049 0.185 RESID 35 (Y): N 118.746 118.746 122.058 -3.312 RESID 35 (Y): HA 4.115 4.115 4.045 0.070 RESID 35 (Y): C 178.044 178.044 177.474 0.570 RESID 35 (Y): CA 61.758 61.758 63.115 -1.357 RESID 35 (Y): CB 38.015 38.015 38.629 -0.614 RESID 35 (Y): H 8.355 8.355 7.634 0.721 RESID 36 (M): N 117.813 117.813 117.680 0.133 RESID 36 (M): HA 4.281 4.281 4.316 -0.035 RESID 36 (M): C 178.139 178.139 177.975 0.164 RESID 36 (M): CA 58.482 58.482 59.100 -0.618 RESID 36 (M): CB 31.716 31.716 32.117 -0.401 RESID 36 (M): H 8.107 8.107 8.038 0.069 RESID 37 (L): N 120.311 120.311 120.073 0.238 RESID 37 (L): HA 4.075 4.075 4.259 -0.184 RESID 37 (L): C 178.399 178.399 179.100 -0.701 RESID 37 (L): CA 58.470 58.470 57.583 0.887 RESID 37 (L): CB 41.953 41.953 41.469 0.484 RESID 37 (L): H 8.229 8.229 7.307 0.922 RESID 38 (V): N 118.080 118.080 118.279 -0.199 RESID 38 (V): HA 3.525 3.525 3.499 0.026 RESID 38 (V): C 178.139 178.139 177.967 0.172 RESID 38 (V): CA 67.152 67.152 65.733 1.419 RESID 38 (V): CB 31.450 31.450 30.725 0.725 RESID 38 (V): H 8.363 8.363 7.494 0.869 RESID 39 (F): N 120.151 120.151 120.784 -0.633 RESID 39 (F): HA 4.223 4.223 4.293 -0.070 RESID 39 (F): C 178.544 178.544 178.099 0.445 RESID 39 (F): CA 61.326 61.326 62.371 -1.045 RESID 39 (F): CB 38.916 38.916 38.853 0.063 RESID 39 (F): H 8.306 8.306 8.399 -0.093 RESID 40 (L): N 121.004 121.004 117.516 3.488 RESID 40 (L): HA 4.023 4.023 4.307 -0.284 RESID 40 (L): C 179.704 179.704 178.460 1.244 RESID 40 (L): CA 57.938 57.938 57.995 -0.057 RESID 40 (L): CB 42.292 42.292 41.585 0.707 RESID 40 (L): H 8.567 8.567 7.761 0.806 RESID 41 (L): N 119.593 119.593 118.283 1.310 RESID 41 (L): HA 4.061 4.061 4.507 -0.446 RESID 41 (L): C 178.966 178.966 177.158 1.808 RESID 41 (L): CA 57.696 57.696 55.120 2.576 RESID 41 (L): CB 41.792 41.792 41.983 -0.191 RESID 41 (L): H 8.503 8.503 7.774 0.729 RESID 42 (G): N 105.838 105.838 106.170 -0.332 RESID 42 (G): C 175.587 175.587 173.868 1.719 RESID 42 (G): CA 46.570 46.570 45.396 1.174 RESID 42 (G): H 8.355 8.355 7.690 0.665 RESID 43 (T): N 112.333 112.333 114.864 -2.531 RESID 43 (T): HA 4.290 4.290 4.589 -0.299 RESID 43 (T): C 175.765 175.765 174.727 1.038 RESID 43 (T): CA 63.680 63.680 61.377 2.303 RESID 43 (T): CB 69.626 69.626 69.647 -0.021 RESID 43 (T): H 7.895 7.895 7.552 0.343 RESID 44 (T): N 112.041 112.041 113.892 -1.851 RESID 44 (T): HA 4.388 4.388 4.008 0.380 RESID 44 (T): C 175.555 175.555 174.289 1.266 RESID 44 (T): CA 62.732 62.732 64.158 -1.426 RESID 44 (T): CB 70.240 70.240 68.002 2.238 RESID 44 (T): H 7.684 7.684 8.334 -0.650 RESID 45 (G): N 109.756 109.756 111.703 -1.947 RESID 45 (G): C 174.948 174.948 172.834 2.114 RESID 45 (G): CA 46.352 46.352 45.541 0.811 RESID 45 (G): H 8.058 8.058 8.294 -0.236 RESID 46 (N): N 117.561 117.561 120.964 -3.403 RESID 46 (N): HA 4.845 4.845 4.986 -0.141 RESID 46 (N): C 175.853 175.853 174.245 1.608 RESID 46 (N): CA 54.092 54.092 52.979 1.113 RESID 46 (N): CB 39.513 39.513 40.210 -0.697 RESID 46 (N): H 8.202 8.202 7.966 0.236 RESID 47 (G): N 108.715 108.715 110.368 -1.653 RESID 47 (G): C 174.431 174.431 174.714 -0.283 RESID 47 (G): CA 47.161 47.161 45.392 1.769 RESID 47 (G): H 8.600 8.600 8.414 0.186 RESID 48 (L): N 120.089 120.089 123.235 -3.146 RESID 48 (L): HA 4.319 4.319 4.479 -0.160 RESID 48 (L): C 179.243 179.243 178.485 0.758 RESID 48 (L): CA 57.316 57.316 56.805 0.511 RESID 48 (L): CB 41.838 41.838 41.209 0.629 RESID 48 (L): H 8.003 8.003 8.496 -0.493 RESID 49 (V): N 120.573 120.573 117.206 3.367 RESID 49 (V): HA 3.821 3.821 3.851 -0.030 RESID 49 (V): C 177.520 177.520 177.527 -0.007 RESID 49 (V): CA 66.062 66.062 65.964 0.098 RESID 49 (V): CB 31.488 31.488 31.007 0.481 RESID 49 (V): H 7.910 7.910 8.008 -0.098 RESID 50 (L): N 119.718 119.718 119.389 0.329 RESID 50 (L): HA 4.027 4.027 4.380 -0.353 RESID 50 (L): C 178.169 178.169 178.792 -0.623 RESID 50 (L): CA 58.052 58.052 56.956 1.096 RESID 50 (L): CB 41.741 41.741 41.066 0.675 RESID 50 (L): H 7.860 7.860 7.768 0.092 RESID 51 (W): N 118.071 118.071 121.994 -3.923 RESID 51 (W): HA 4.542 4.542 4.254 0.288 RESID 51 (W): C 177.296 177.296 178.062 -0.766 RESID 51 (W): CA 59.918 59.918 60.816 -0.898 RESID 51 (W): CB 29.975 29.975 28.307 1.668 RESID 51 (W): H 8.109 8.109 7.912 0.197 RESID 52 (T): N 113.243 113.243 115.204 -1.961 RESID 52 (T): HA 3.773 3.773 3.569 0.204 RESID 52 (T): C 176.402 176.402 176.359 0.043 RESID 52 (T): CA 66.690 66.690 66.764 -0.074 RESID 52 (T): CB 68.921 68.921 68.591 0.330 RESID 52 (T): H 8.072 8.072 7.903 0.169 RESID 53 (V): N 120.307 120.307 120.171 0.136 RESID 53 (V): HA 3.663 3.663 4.000 -0.337 RESID 53 (V): C 177.362 177.362 176.462 0.900 RESID 53 (V): CA 66.292 66.292 63.469 2.822 RESID 53 (V): CB 31.717 31.717 31.413 0.304 RESID 53 (V): H 8.006 8.006 8.156 -0.150 RESID 54 (F): N 119.041 119.041 121.065 -2.024 RESID 54 (F): HA 4.228 4.228 4.437 -0.209 RESID 54 (F): C 177.476 177.476 175.592 1.884 RESID 54 (F): CA 60.892 60.892 59.399 1.493 RESID 54 (F): CB 38.596 38.596 41.009 -2.413 RESID 54 (F): H 8.143 8.143 8.396 -0.253 RESID 55 (R): N 117.543 117.543 118.991 -1.448 RESID 55 (R): HA 3.863 3.863 4.056 -0.193 RESID 55 (R): C 177.832 177.832 177.844 -0.012 RESID 55 (R): CA 57.706 57.706 57.651 0.055 RESID 55 (R): CB 29.476 29.476 30.360 -0.884 RESID 55 (R): H 8.112 8.112 7.911 0.201 RESID 56 (K): N 118.390 118.390 118.956 -0.566 RESID 56 (K): HA 4.163 4.163 3.879 0.284 RESID 56 (K): C 177.400 177.400 178.531 -1.131 RESID 56 (K): CA 57.710 57.710 58.817 -1.107 RESID 56 (K): CB 32.779 32.779 32.087 0.692 RESID 56 (K): H 7.789 7.789 7.429 0.360 RESID 57 (K): N 118.190 118.190 118.576 -0.386 RESID 57 (K): HA 4.259 4.259 4.077 0.182 RESID 57 (K): C 176.791 176.791 176.598 0.193 RESID 57 (K): CA 56.425 56.425 55.861 0.564 RESID 57 (K): CB 32.823 32.823 30.296 2.527 RESID 57 (K): H 7.821 7.821 8.295 -0.474 RESID 58 (G): N 107.289 107.289 108.707 -1.418 RESID 58 (G): C 173.607 173.607 174.044 -0.437 RESID 58 (G): CA 45.474 45.474 45.278 0.196 RESID 58 (G): H 7.927 7.927 8.210 -0.283 RESID 59 (H): N 116.847 116.847 117.691 -0.844 RESID 59 (H): HA 4.693 4.693 4.608 0.085 RESID 59 (H): C 174.153 174.153 174.682 -0.529 RESID 59 (H): CA 55.158 55.158 55.921 -0.763 RESID 59 (H): CB 28.915 28.915 31.542 -2.627 RESID 59 (H): H 8.120 8.120 8.306 -0.186 RESID 60 (H): N 118.028 118.028 118.752 -0.724 RESID 60 (H): HA 4.692 4.692 4.629 0.063 RESID 60 (H): C 173.987 173.987 174.322 -0.335 RESID 60 (H): CA 55.508 55.508 56.032 -0.524 RESID 60 (H): CB 28.825 28.825 31.259 -2.434 RESID 60 (H): H 8.328 8.328 8.228 0.100 RESID 61 (H): N 118.101 118.101 123.145 -5.044 RESID 61 (H): HA 4.690 4.690 4.333 0.357 RESID 61 (H): C 174.032 174.032 174.559 -0.527 RESID 61 (H): CA 55.718 55.718 55.758 -0.040 RESID 61 (H): CB 28.895 28.895 28.352 0.542 RESID 61 (H): H 8.351 8.351 8.035 0.316 RESID 62 (H): N 118.704 118.704 124.345 -5.641 RESID 62 (H): HA 4.701 4.701 4.330 0.371 RESID 62 (H): C 173.803 173.803 175.366 -1.563 RESID 62 (H): CA 55.604 55.604 55.770 -0.166 RESID 62 (H): CB 29.163 29.163 30.177 -1.014 RESID 62 (H): H 8.381 8.381 7.900 0.481 RESID 63 (H): N 118.853 118.853 125.442 -6.589 RESID 63 (H): HA 4.681 4.681 4.367 0.315 RESID 63 (H): C 173.576 173.576 174.919 -1.343 RESID 63 (H): CA 55.698 55.698 56.403 -0.705 RESID 63 (H): CB 29.133 29.133 30.199 -1.066 RESID 63 (H): H 8.299 8.299 9.123 -0.824 N HA C CA CB H RESID 3 (E): -0.233 -0.047 1.108 -0.201 -0.977 -0.055 RESID 4 (G): -1.517 ----- -0.364 0.410 ----- -0.460 RESID 5 (G): -0.017 ----- 0.444 0.850 ----- 0.239 RESID 6 (D): 0.448 0.091 1.071 -0.721 -1.357 0.152 RESID 7 (F): -0.555 -0.022 0.918 1.151 -1.811 0.349 RESID 8 (D): -4.586 0.131 1.162 -0.772 -1.610 -0.282 RESID 9 (N): 1.182 -0.152 1.859 0.398 -0.499 -0.144 RESID 10 (Y): 0.015 -0.107 0.933 1.640 0.391 0.140 RESID 11 (Y): -1.917 0.086 -1.831 -0.059 -0.206 -0.409 RESID 12 (G): 1.303 ----- 0.046 0.910 ----- -0.905 RESID 13 (A): -3.005 -0.168 0.674 1.537 0.853 0.045 RESID 14 (D): -4.737 -0.014 0.331 -0.947 0.091 0.225 RESID 15 (N): 0.063 -0.086 -0.089 -0.382 0.049 0.339 RESID 16 (Q): 0.136 0.093 0.089 0.102 0.968 -0.374 RESID 17 (S): 1.065 0.305 1.174 -0.079 0.360 0.397 RESID 18 (E): -0.075 -0.211 0.350 0.531 -1.637 -0.229 RESID 19 (C): 1.155 -0.424 0.697 0.792 -2.564 0.059 RESID 20 (E): 4.716 0.454 0.201 -1.625 -0.440 -0.537 RESID 21 (Y): 6.182 0.169 1.893 0.503 1.025 -0.224 RESID 22 (T): -1.546 0.827 0.507 -1.727 0.618 0.632 RESID 23 (D): 0.580 -0.026 -0.272 1.696 -1.349 0.645 RESID 24 (W): 1.732 0.185 -0.015 1.069 1.378 0.586 RESID 25 (K): -0.234 -0.028 -0.895 -0.011 0.556 -0.528 RESID 26 (S): -2.321 0.163 1.319 -0.304 1.465 -0.646 RESID 27 (S): 7.526 0.198 -0.766 -0.512 2.069 -0.429 RESID 28 (G): 1.273 ----- -0.325 -0.265 ----- 0.341 RESID 29 (A): -0.564 -0.050 0.494 -0.095 2.102 -0.457 RESID 30 (L): -0.021 -0.216 -1.427 1.944 -0.411 0.356 RESID 31 (I): -4.643 -0.110 -0.249 0.327 0.033 0.529 RESID 32 (P): ----- -0.142 1.534 0.371 0.254 ----- RESID 33 (A): 1.390 -0.205 0.969 2.313 -0.162 0.174 RESID 34 (I): 2.158 -0.450 1.062 2.917 -1.462 0.185 RESID 35 (Y): -3.312 0.070 0.570 -1.357 -0.614 0.721 RESID 36 (M): 0.133 -0.035 0.164 -0.618 -0.401 0.069 RESID 37 (L): 0.238 -0.184 -0.701 0.887 0.484 0.922 RESID 38 (V): -0.199 0.026 0.172 1.419 0.725 0.869 RESID 39 (F): -0.633 -0.070 0.445 -1.045 0.063 -0.093 RESID 40 (L): 3.488 -0.284 1.244 -0.057 0.707 0.806 RESID 41 (L): 1.310 -0.446 1.808 2.576 -0.191 0.729 RESID 42 (G): -0.332 ----- 1.719 1.174 ----- 0.665 RESID 43 (T): -2.531 -0.299 1.038 2.303 -0.021 0.343 RESID 44 (T): -1.851 0.380 1.266 -1.426 2.238 -0.650 RESID 45 (G): -1.947 ----- 2.114 0.811 ----- -0.236 RESID 46 (N): -3.403 -0.141 1.608 1.113 -0.697 0.236 RESID 47 (G): -1.653 ----- -0.283 1.769 ----- 0.186 RESID 48 (L): -3.146 -0.160 0.758 0.511 0.629 -0.493 RESID 49 (V): 3.367 -0.030 -0.007 0.098 0.481 -0.098 RESID 50 (L): 0.329 -0.353 -0.623 1.096 0.675 0.092 RESID 51 (W): -3.923 0.288 -0.766 -0.898 1.668 0.197 RESID 52 (T): -1.961 0.204 0.043 -0.074 0.330 0.169 RESID 53 (V): 0.136 -0.337 0.900 2.822 0.304 -0.150 RESID 54 (F): -2.024 -0.209 1.884 1.493 -2.413 -0.253 RESID 55 (R): -1.448 -0.193 -0.012 0.055 -0.884 0.201 RESID 56 (K): -0.566 0.284 -1.131 -1.107 0.692 0.360 RESID 57 (K): -0.386 0.182 0.193 0.564 2.527 -0.474 RESID 58 (G): -1.418 ----- -0.437 0.196 ----- -0.283 RESID 59 (H): -0.844 0.085 -0.529 -0.763 -2.627 -0.186 RESID 60 (H): -0.724 0.063 -0.335 -0.524 -2.434 0.100 RESID 61 (H): -5.044 0.357 -0.527 -0.040 0.542 0.316 RESID 62 (H): -5.641 0.371 -1.563 -0.166 -1.014 0.481 RESID 63 (H): -6.589 0.315 -1.343 -0.705 -1.066 -0.824 DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 61 Average Difference: 0.561 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 64 Average Difference: -0.008 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 62 Average Difference: -0.329 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 62 Average Difference: -0.343 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 54 Average Difference: 0.052 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 61 Average Difference: -0.060 +/- 0.437 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.762 122.762 121.869 0.893 RESID 2 (E): HA 4.438 4.438 4.105 0.333 RESID 2 (E): C 175.581 175.581 175.359 0.222 RESID 2 (E): CA 56.360 56.360 56.514 -0.154 RESID 2 (E): CB 29.582 29.582 29.602 -0.020 RESID 2 (E): H 8.628 8.628 8.208 0.420 RESID 3 (E): N 121.071 121.071 120.267 0.804 RESID 3 (E): HA 4.381 4.381 4.171 0.210 RESID 3 (E): C 176.457 176.457 176.117 0.340 RESID 3 (E): CA 56.348 56.348 56.534 -0.186 RESID 3 (E): CB 29.199 29.199 29.634 -0.435 RESID 3 (E): H 8.393 8.393 8.600 -0.207 RESID 4 (G): N 109.717 109.717 111.437 -1.720 RESID 4 (G): C 174.677 174.677 174.205 0.472 RESID 4 (G): CA 45.641 45.641 44.899 0.742 RESID 4 (G): H 8.377 8.377 8.455 -0.078 RESID 5 (G): N 108.373 108.373 108.495 -0.122 RESID 5 (G): C 174.047 174.047 173.115 0.932 RESID 5 (G): CA 45.572 45.572 45.444 0.128 RESID 5 (G): H 8.115 8.115 8.285 -0.170 RESID 6 (D): N 118.996 118.996 117.392 1.604 RESID 6 (D): HA 4.649 4.649 4.581 0.068 RESID 6 (D): C 175.903 175.903 175.293 0.610 RESID 6 (D): CA 54.045 54.045 53.166 0.879 RESID 6 (D): CB 39.344 39.344 42.965 -3.621 RESID 6 (D): H 8.166 8.166 8.203 -0.037 RESID 7 (F): N 119.750 119.750 120.740 -0.990 RESID 7 (F): HA 4.550 4.550 4.939 -0.389 RESID 7 (F): C 175.919 175.919 175.898 0.021 RESID 7 (F): CA 58.932 58.932 57.645 1.287 RESID 7 (F): CB 39.180 39.180 39.637 -0.457 RESID 7 (F): H 8.151 8.151 7.992 0.159 RESID 8 (D): N 118.526 118.526 119.854 -1.328 RESID 8 (D): HA 4.498 4.498 4.764 -0.266 RESID 8 (D): C 175.787 175.787 174.872 0.915 RESID 8 (D): CA 54.635 54.635 54.906 -0.271 RESID 8 (D): CB 39.203 39.203 40.625 -1.422 RESID 8 (D): H 8.161 8.161 8.524 -0.363 RESID 9 (N): N 117.291 117.291 117.951 -0.660 RESID 9 (N): HA 4.571 4.571 4.711 -0.140 RESID 9 (N): C 175.142 175.142 174.193 0.949 RESID 9 (N): CA 53.934 53.934 53.957 -0.023 RESID 9 (N): CB 38.792 38.792 38.717 0.075 RESID 9 (N): H 8.013 8.013 8.126 -0.113 RESID 10 (Y): N 119.112 119.112 123.903 -4.791 RESID 10 (Y): HA 4.446 4.446 4.013 0.433 RESID 10 (Y): C 175.513 175.513 175.836 -0.323 RESID 10 (Y): CA 58.974 58.974 58.334 0.640 RESID 10 (Y): CB 38.883 38.883 37.529 1.354 RESID 10 (Y): H 7.848 7.848 8.076 -0.228 RESID 11 (Y): N 119.438 119.438 123.934 -4.496 RESID 11 (Y): HA 4.507 4.507 4.192 0.315 RESID 11 (Y): C 175.939 175.939 175.924 0.015 RESID 11 (Y): CA 58.297 58.297 57.275 1.022 RESID 11 (Y): CB 38.967 38.967 38.712 0.255 RESID 11 (Y): H 7.849 7.849 7.664 0.185 RESID 12 (G): N 109.685 109.685 108.622 1.063 RESID 12 (G): C 174.099 174.099 173.339 0.760 RESID 12 (G): CA 45.545 45.545 45.553 -0.008 RESID 12 (G): H 7.792 7.792 9.015 -1.223 RESID 13 (A): N 123.072 123.072 123.628 -0.556 RESID 13 (A): HA 4.275 4.275 4.486 -0.211 RESID 13 (A): C 177.669 177.669 176.661 1.008 RESID 13 (A): CA 52.970 52.970 51.676 1.294 RESID 13 (A): CB 19.290 19.290 19.524 -0.234 RESID 13 (A): H 7.880 7.880 8.118 -0.238 RESID 14 (D): N 117.540 117.540 119.530 -1.990 RESID 14 (D): HA 4.649 4.649 4.656 -0.007 RESID 14 (D): C 175.649 175.649 175.278 0.371 RESID 14 (D): CA 53.964 53.964 53.416 0.548 RESID 14 (D): CB 39.683 39.683 38.572 1.111 RESID 14 (D): H 8.281 8.281 8.610 -0.329 RESID 15 (N): N 118.400 118.400 118.160 0.240 RESID 15 (N): HA 4.686 4.686 4.785 -0.099 RESID 15 (N): C 175.351 175.351 174.897 0.454 RESID 15 (N): CA 53.608 53.608 53.757 -0.149 RESID 15 (N): CB 38.942 38.942 39.323 -0.381 RESID 15 (N): H 8.137 8.137 8.048 0.089 RESID 16 (Q): N 120.072 120.072 119.185 0.887 RESID 16 (Q): HA 4.360 4.360 4.605 -0.245 RESID 16 (Q): C 176.206 176.206 175.319 0.887 RESID 16 (Q): CA 56.402 56.402 55.127 1.275 RESID 16 (Q): CB 29.169 29.169 26.619 2.550 RESID 16 (Q): H 8.284 8.284 8.504 -0.220 RESID 17 (S): N 116.112 116.112 118.383 -2.271 RESID 17 (S): HA 4.440 4.440 4.149 0.291 RESID 17 (S): C 174.568 174.568 174.016 0.552 RESID 17 (S): CA 58.911 58.911 59.478 -0.568 RESID 17 (S): CB 63.897 63.897 63.717 0.180 RESID 17 (S): H 8.211 8.211 7.931 0.280 RESID 18 (E): N 121.378 121.378 124.942 -3.564 RESID 18 (E): HA 4.379 4.379 4.478 -0.099 RESID 18 (E): C 175.934 175.934 174.795 1.139 RESID 18 (E): CA 56.406 56.406 56.175 0.231 RESID 18 (E): CB 29.133 29.133 31.124 -1.991 RESID 18 (E): H 8.262 8.262 8.755 -0.493 RESID 19 (C): N 119.418 119.418 122.539 -3.121 RESID 19 (C): HA 4.444 4.444 4.817 -0.373 RESID 19 (C): C 174.568 174.568 175.675 -1.107 RESID 19 (C): CA 58.839 58.839 57.324 1.515 RESID 19 (C): CB 27.973 27.973 31.387 -3.414 RESID 19 (C): H 8.182 8.182 8.155 0.027 RESID 20 (E): N 122.737 122.737 121.272 1.465 RESID 20 (E): HA 4.307 4.307 3.882 0.425 RESID 20 (E): C 176.083 176.083 176.384 -0.301 RESID 20 (E): CA 56.540 56.540 58.940 -2.400 RESID 20 (E): CB 28.866 28.866 28.180 0.686 RESID 20 (E): H 8.303 8.303 8.891 -0.588 RESID 21 (Y): N 119.549 119.549 120.468 -0.919 RESID 21 (Y): HA 4.474 4.474 3.466 1.008 RESID 21 (Y): C 175.826 175.826 174.213 1.613 RESID 21 (Y): CA 58.671 58.671 59.783 -1.112 RESID 21 (Y): CB 38.589 38.589 38.283 0.306 RESID 21 (Y): H 7.888 7.888 8.260 -0.372 RESID 22 (T): N 112.218 112.218 109.608 2.610 RESID 22 (T): HA 4.163 4.163 4.098 0.065 RESID 22 (T): C 174.737 174.737 173.359 1.378 RESID 22 (T): CA 62.778 62.778 61.955 0.823 RESID 22 (T): CB 69.531 69.531 69.168 0.363 RESID 22 (T): H 7.683 7.683 7.363 0.320 RESID 23 (D): N 121.090 121.090 121.072 0.018 RESID 23 (D): HA 4.711 4.711 4.817 -0.106 RESID 23 (D): C 176.279 176.279 175.858 0.421 RESID 23 (D): CA 54.110 54.110 53.571 0.539 RESID 23 (D): CB 39.338 39.338 42.134 -2.796 RESID 23 (D): H 8.059 8.059 7.213 0.846 RESID 24 (W): N 121.546 121.546 121.553 -0.007 RESID 24 (W): HA 4.486 4.486 4.602 -0.116 RESID 24 (W): C 177.051 177.051 176.106 0.945 RESID 24 (W): CA 58.828 58.828 54.782 4.046 RESID 24 (W): CB 29.068 29.068 28.234 0.834 RESID 24 (W): H 7.888 7.888 6.944 0.944 RESID 25 (K): N 120.106 120.106 120.198 -0.092 RESID 25 (K): HA 3.990 3.990 4.042 -0.052 RESID 25 (K): C 176.764 176.764 175.818 0.946 RESID 25 (K): CA 57.722 57.722 57.782 -0.060 RESID 25 (K): CB 32.301 32.301 30.424 1.877 RESID 25 (K): H 7.620 7.620 8.319 -0.699 RESID 26 (S): N 114.114 114.114 118.651 -4.537 RESID 26 (S): HA 4.471 4.471 4.540 -0.069 RESID 26 (S): C 175.124 175.124 174.569 0.555 RESID 26 (S): CA 58.757 58.757 58.372 0.385 RESID 26 (S): CB 63.812 63.812 64.144 -0.332 RESID 26 (S): H 7.796 7.796 8.779 -0.983 RESID 27 (S): N 116.655 116.655 116.672 -0.017 RESID 27 (S): HA 4.386 4.386 4.196 0.190 RESID 27 (S): C 175.505 175.505 174.794 0.711 RESID 27 (S): CA 59.611 59.611 58.780 0.831 RESID 27 (S): CB 64.117 64.117 62.131 1.986 RESID 27 (S): H 8.046 8.046 8.597 -0.551 RESID 28 (G): N 111.049 111.049 105.371 5.678 RESID 28 (G): C 174.495 174.495 174.137 0.358 RESID 28 (G): CA 46.121 46.121 44.953 1.168 RESID 28 (G): H 8.304 8.304 8.507 -0.203 RESID 29 (A): N 121.693 121.693 120.108 1.585 RESID 29 (A): HA 4.349 4.349 4.004 0.345 RESID 29 (A): C 177.695 177.695 176.776 0.919 RESID 29 (A): CA 53.111 53.111 52.953 0.158 RESID 29 (A): CB 19.964 19.964 18.467 1.497 RESID 29 (A): H 7.941 7.941 7.660 0.281 RESID 30 (L): N 117.996 117.996 124.943 -6.947 RESID 30 (L): HA 4.182 4.182 4.206 -0.024 RESID 30 (L): C 177.484 177.484 178.652 -1.168 RESID 30 (L): CA 57.970 57.970 57.131 0.839 RESID 30 (L): CB 42.422 42.422 42.447 -0.025 RESID 30 (L): H 7.968 7.968 8.490 -0.522 RESID 31 (I): N 117.106 117.106 118.839 -1.733 RESID 31 (I): HA 3.939 3.939 4.218 -0.279 RESID 31 (I): C 174.998 174.998 175.179 -0.181 RESID 31 (I): CA 65.922 65.922 63.580 2.342 RESID 31 (I): CB 35.108 35.108 35.434 -0.326 RESID 31 (I): H 8.027 8.027 8.158 -0.131 RESID 32 (P): HA 4.284 4.284 4.281 0.003 RESID 32 (P): C 178.663 178.663 178.090 0.573 RESID 32 (P): CA 65.993 65.993 65.952 0.041 RESID 32 (P): CB 31.056 31.056 30.682 0.374 RESID 33 (A): N 119.031 119.031 120.285 -1.254 RESID 33 (A): HA 4.166 4.166 4.130 0.036 RESID 33 (A): C 178.942 178.942 179.747 -0.805 RESID 33 (A): CA 55.540 55.540 54.859 0.681 RESID 33 (A): CB 18.485 18.485 18.391 0.094 RESID 33 (A): H 7.580 7.580 8.439 -0.859 RESID 34 (I): N 117.923 117.923 118.437 -0.514 RESID 34 (I): HA 3.699 3.699 3.837 -0.138 RESID 34 (I): C 177.833 177.833 177.720 0.113 RESID 34 (I): CA 65.112 65.112 64.394 0.718 RESID 34 (I): CB 37.351 37.351 38.363 -1.012 RESID 34 (I): H 8.234 8.234 7.506 0.728 RESID 35 (Y): N 118.746 118.746 120.141 -1.395 RESID 35 (Y): HA 4.115 4.115 4.110 0.005 RESID 35 (Y): C 178.044 178.044 177.976 0.068 RESID 35 (Y): CA 61.758 61.758 62.400 -0.642 RESID 35 (Y): CB 38.015 38.015 38.666 -0.651 RESID 35 (Y): H 8.355 8.355 8.089 0.266 RESID 36 (M): N 117.813 117.813 117.697 0.116 RESID 36 (M): HA 4.281 4.281 4.326 -0.045 RESID 36 (M): C 178.139 178.139 178.751 -0.612 RESID 36 (M): CA 58.482 58.482 58.339 0.143 RESID 36 (M): CB 31.716 31.716 32.589 -0.873 RESID 36 (M): H 8.107 8.107 8.601 -0.494 RESID 37 (L): N 120.311 120.311 119.558 0.753 RESID 37 (L): HA 4.075 4.075 4.048 0.027 RESID 37 (L): C 178.399 178.399 178.322 0.077 RESID 37 (L): CA 58.470 58.470 57.447 1.023 RESID 37 (L): CB 41.953 41.953 41.739 0.214 RESID 37 (L): H 8.229 8.229 7.703 0.526 RESID 38 (V): N 118.080 118.080 116.017 2.063 RESID 38 (V): HA 3.525 3.525 4.024 -0.499 RESID 38 (V): C 178.139 178.139 177.087 1.052 RESID 38 (V): CA 67.152 67.152 64.281 2.871 RESID 38 (V): CB 31.450 31.450 32.531 -1.081 RESID 38 (V): H 8.363 8.363 7.397 0.966 RESID 39 (F): N 120.151 120.151 121.029 -0.878 RESID 39 (F): HA 4.223 4.223 4.395 -0.172 RESID 39 (F): C 178.544 178.544 174.928 3.616 RESID 39 (F): CA 61.326 61.326 59.340 1.986 RESID 39 (F): CB 38.916 38.916 38.508 0.409 RESID 39 (F): H 8.306 8.306 8.147 0.159 RESID 40 (L): N 121.004 121.004 113.199 7.805 RESID 40 (L): HA 4.023 4.023 4.568 -0.545 RESID 40 (L): C 179.704 179.704 176.159 3.545 RESID 40 (L): CA 57.938 57.938 54.984 2.954 RESID 40 (L): CB 42.292 42.292 41.776 0.516 RESID 40 (L): H 8.567 8.567 7.378 1.189 RESID 41 (L): N 119.593 119.593 118.856 0.737 RESID 41 (L): HA 4.061 4.061 4.307 -0.246 RESID 41 (L): C 178.966 178.966 177.842 1.124 RESID 41 (L): CA 57.696 57.696 56.568 1.128 RESID 41 (L): CB 41.792 41.792 42.036 -0.244 RESID 41 (L): H 8.503 8.503 7.286 1.217 RESID 42 (G): N 105.838 105.838 104.186 1.652 RESID 42 (G): C 175.587 175.587 174.391 1.196 RESID 42 (G): CA 46.570 46.570 45.472 1.098 RESID 42 (G): H 8.355 8.355 7.905 0.450 RESID 43 (T): N 112.333 112.333 113.033 -0.700 RESID 43 (T): HA 4.290 4.290 4.335 -0.045 RESID 43 (T): C 175.765 175.765 175.327 0.438 RESID 43 (T): CA 63.680 63.680 61.267 2.413 RESID 43 (T): CB 69.626 69.626 69.386 0.240 RESID 43 (T): H 7.895 7.895 7.921 -0.027 RESID 44 (T): N 112.041 112.041 117.116 -5.075 RESID 44 (T): HA 4.388 4.388 4.264 0.124 RESID 44 (T): C 175.555 175.555 175.210 0.345 RESID 44 (T): CA 62.732 62.732 63.706 -0.974 RESID 44 (T): CB 70.240 70.240 69.148 1.092 RESID 44 (T): H 7.684 7.684 7.730 -0.046 RESID 45 (G): N 109.756 109.756 109.432 0.324 RESID 45 (G): C 174.948 174.948 172.960 1.988 RESID 45 (G): CA 46.352 46.352 44.749 1.603 RESID 45 (G): H 8.058 8.058 8.477 -0.419 RESID 46 (N): N 117.561 117.561 117.565 -0.004 RESID 46 (N): HA 4.845 4.845 4.512 0.333 RESID 46 (N): C 175.853 175.853 176.108 -0.255 RESID 46 (N): CA 54.092 54.092 52.829 1.263 RESID 46 (N): CB 39.513 39.513 38.875 0.638 RESID 46 (N): H 8.202 8.202 8.236 -0.034 RESID 47 (G): N 108.715 108.715 110.560 -1.845 RESID 47 (G): C 174.431 174.431 174.767 -0.336 RESID 47 (G): CA 47.161 47.161 46.324 0.837 RESID 47 (G): H 8.600 8.600 8.823 -0.223 RESID 48 (L): N 120.089 120.089 120.347 -0.258 RESID 48 (L): HA 4.319 4.319 4.545 -0.226 RESID 48 (L): C 179.243 179.243 178.048 1.195 RESID 48 (L): CA 57.316 57.316 55.926 1.390 RESID 48 (L): CB 41.838 41.838 42.303 -0.465 RESID 48 (L): H 8.003 8.003 7.698 0.305 RESID 49 (V): N 120.573 120.573 119.612 0.961 RESID 49 (V): HA 3.821 3.821 3.880 -0.059 RESID 49 (V): C 177.520 177.520 177.935 -0.415 RESID 49 (V): CA 66.062 66.062 66.187 -0.125 RESID 49 (V): CB 31.488 31.488 31.124 0.364 RESID 49 (V): H 7.910 7.910 8.038 -0.128 RESID 50 (L): N 119.718 119.718 118.904 0.814 RESID 50 (L): HA 4.027 4.027 4.157 -0.130 RESID 50 (L): C 178.169 178.169 178.753 -0.584 RESID 50 (L): CA 58.052 58.052 58.509 -0.457 RESID 50 (L): CB 41.741 41.741 41.173 0.568 RESID 50 (L): H 7.860 7.860 8.105 -0.245 RESID 51 (W): N 118.071 118.071 120.128 -2.057 RESID 51 (W): HA 4.542 4.542 4.214 0.328 RESID 51 (W): C 177.296 177.296 177.740 -0.444 RESID 51 (W): CA 59.918 59.918 60.447 -0.529 RESID 51 (W): CB 29.975 29.975 28.484 1.491 RESID 51 (W): H 8.109 8.109 8.097 0.012 RESID 52 (T): N 113.243 113.243 115.367 -2.124 RESID 52 (T): HA 3.773 3.773 3.560 0.213 RESID 52 (T): C 176.402 176.402 176.538 -0.136 RESID 52 (T): CA 66.690 66.690 66.748 -0.058 RESID 52 (T): CB 68.921 68.921 68.395 0.525 RESID 52 (T): H 8.072 8.072 7.855 0.217 RESID 53 (V): N 120.307 120.307 120.938 -0.631 RESID 53 (V): HA 3.663 3.663 3.743 -0.080 RESID 53 (V): C 177.362 177.362 177.972 -0.610 RESID 53 (V): CA 66.292 66.292 64.849 1.443 RESID 53 (V): CB 31.717 31.717 30.983 0.734 RESID 53 (V): H 8.006 8.006 7.656 0.350 RESID 54 (F): N 119.041 119.041 120.789 -1.748 RESID 54 (F): HA 4.228 4.228 4.076 0.152 RESID 54 (F): C 177.476 177.476 177.561 -0.085 RESID 54 (F): CA 60.892 60.892 61.509 -0.617 RESID 54 (F): CB 38.596 38.596 38.961 -0.365 RESID 54 (F): H 8.143 8.143 8.938 -0.795 RESID 55 (R): N 117.543 117.543 117.734 -0.191 RESID 55 (R): HA 3.863 3.863 4.104 -0.241 RESID 55 (R): C 177.832 177.832 178.012 -0.180 RESID 55 (R): CA 57.706 57.706 58.204 -0.498 RESID 55 (R): CB 29.476 29.476 29.703 -0.227 RESID 55 (R): H 8.112 8.112 7.683 0.429 RESID 56 (K): N 118.390 118.390 118.025 0.365 RESID 56 (K): HA 4.163 4.163 4.078 0.085 RESID 56 (K): C 177.400 177.400 176.607 0.793 RESID 56 (K): CA 57.710 57.710 57.343 0.367 RESID 56 (K): CB 32.779 32.779 32.073 0.706 RESID 56 (K): H 7.789 7.789 8.085 -0.296 RESID 57 (K): N 118.190 118.190 117.393 0.797 RESID 57 (K): HA 4.259 4.259 4.502 -0.243 RESID 57 (K): C 176.791 176.791 177.243 -0.452 RESID 57 (K): CA 56.425 56.425 54.275 2.150 RESID 57 (K): CB 32.823 32.823 30.690 2.133 RESID 57 (K): H 7.821 7.821 7.011 0.810 RESID 58 (G): N 107.289 107.289 109.445 -2.156 RESID 58 (G): C 173.607 173.607 173.725 -0.118 RESID 58 (G): CA 45.474 45.474 45.558 -0.084 RESID 58 (G): H 7.927 7.927 8.459 -0.532 RESID 59 (H): N 116.847 116.847 119.960 -3.113 RESID 59 (H): HA 4.693 4.693 4.564 0.129 RESID 59 (H): C 174.153 174.153 175.387 -1.234 RESID 59 (H): CA 55.158 55.158 55.956 -0.798 RESID 59 (H): CB 28.915 28.915 31.365 -2.450 RESID 59 (H): H 8.120 8.120 8.350 -0.230 RESID 60 (H): N 118.028 118.028 119.153 -1.125 RESID 60 (H): HA 4.692 4.692 3.954 0.738 RESID 60 (H): C 173.987 173.987 175.938 -1.951 RESID 60 (H): CA 55.508 55.508 57.893 -2.385 RESID 60 (H): CB 28.825 28.825 29.062 -0.237 RESID 60 (H): H 8.328 8.328 8.494 -0.166 RESID 61 (H): N 118.101 118.101 117.198 0.903 RESID 61 (H): HA 4.690 4.690 3.892 0.798 RESID 61 (H): C 174.032 174.032 175.227 -1.195 RESID 61 (H): CA 55.718 55.718 57.829 -2.111 RESID 61 (H): CB 28.895 28.895 29.428 -0.533 RESID 61 (H): H 8.351 8.351 8.458 -0.107 RESID 62 (H): N 118.704 118.704 114.542 4.162 RESID 62 (H): HA 4.701 4.701 4.560 0.141 RESID 62 (H): C 173.803 173.803 174.119 -0.316 RESID 62 (H): CA 55.604 55.604 55.419 0.185 RESID 62 (H): CB 29.163 29.163 32.243 -3.080 RESID 62 (H): H 8.381 8.381 8.131 0.250 RESID 63 (H): N 118.853 118.853 120.199 -1.346 RESID 63 (H): HA 4.681 4.681 4.470 0.211 RESID 63 (H): C 173.576 173.576 176.047 -2.471 RESID 63 (H): CA 55.698 55.698 56.523 -0.825 RESID 63 (H): CB 29.133 29.133 28.110 1.023 RESID 63 (H): H 8.299 8.299 8.232 0.067 N HA C CA CB H RESID 3 (E): 0.804 0.210 0.340 -0.186 -0.435 -0.207 RESID 4 (G): -1.720 ----- 0.472 0.742 ----- -0.078 RESID 5 (G): -0.122 ----- 0.932 0.128 ----- -0.170 RESID 6 (D): 1.604 0.068 0.610 0.879 -3.621 -0.037 RESID 7 (F): -0.990 -0.389 0.021 1.287 -0.457 0.159 RESID 8 (D): -1.328 -0.266 0.915 -0.271 -1.422 -0.363 RESID 9 (N): -0.660 -0.140 0.949 -0.023 0.075 -0.113 RESID 10 (Y): -4.791 0.433 -0.323 0.640 1.354 -0.228 RESID 11 (Y): -4.496 0.315 0.015 1.022 0.255 0.185 RESID 12 (G): 1.063 ----- 0.760 -0.008 ----- -1.223 RESID 13 (A): -0.556 -0.211 1.008 1.294 -0.234 -0.238 RESID 14 (D): -1.990 -0.007 0.371 0.548 1.111 -0.329 RESID 15 (N): 0.240 -0.099 0.454 -0.149 -0.381 0.089 RESID 16 (Q): 0.887 -0.245 0.887 1.275 2.550 -0.220 RESID 17 (S): -2.271 0.291 0.552 -0.568 0.180 0.280 RESID 18 (E): -3.564 -0.099 1.139 0.231 -1.991 -0.493 RESID 19 (C): -3.121 -0.373 -1.107 1.515 -3.414 0.027 RESID 20 (E): 1.465 0.425 -0.301 -2.400 0.686 -0.588 RESID 21 (Y): -0.919 1.008 1.613 -1.112 0.306 -0.372 RESID 22 (T): 2.610 0.065 1.378 0.823 0.363 0.320 RESID 23 (D): 0.018 -0.106 0.421 0.539 -2.796 0.846 RESID 24 (W): -0.007 -0.116 0.945 4.046 0.834 0.944 RESID 25 (K): -0.092 -0.052 0.946 -0.060 1.877 -0.699 RESID 26 (S): -4.537 -0.069 0.555 0.385 -0.332 -0.983 RESID 27 (S): -0.017 0.190 0.711 0.831 1.986 -0.551 RESID 28 (G): 5.678 ----- 0.358 1.168 ----- -0.203 RESID 29 (A): 1.585 0.345 0.919 0.158 1.497 0.281 RESID 30 (L): -6.947 -0.024 -1.168 0.839 -0.025 -0.522 RESID 31 (I): -1.733 -0.279 -0.181 2.342 -0.326 -0.131 RESID 32 (P): ----- 0.003 0.573 0.041 0.374 ----- RESID 33 (A): -1.254 0.036 -0.805 0.681 0.094 -0.859 RESID 34 (I): -0.514 -0.138 0.113 0.718 -1.012 0.728 RESID 35 (Y): -1.395 0.005 0.068 -0.642 -0.651 0.266 RESID 36 (M): 0.116 -0.045 -0.612 0.143 -0.873 -0.494 RESID 37 (L): 0.753 0.027 0.077 1.023 0.214 0.526 RESID 38 (V): 2.063 -0.499 1.052 2.871 -1.081 0.966 RESID 39 (F): -0.878 -0.172 3.616 1.986 0.409 0.159 RESID 40 (L): 7.805 -0.545 3.545 2.954 0.516 1.189 RESID 41 (L): 0.737 -0.246 1.124 1.128 -0.244 1.217 RESID 42 (G): 1.652 ----- 1.196 1.098 ----- 0.450 RESID 43 (T): -0.700 -0.045 0.438 2.413 0.240 -0.027 RESID 44 (T): -5.075 0.124 0.345 -0.974 1.092 -0.046 RESID 45 (G): 0.324 ----- 1.988 1.603 ----- -0.419 RESID 46 (N): -0.004 0.333 -0.255 1.263 0.638 -0.034 RESID 47 (G): -1.845 ----- -0.336 0.837 ----- -0.223 RESID 48 (L): -0.258 -0.226 1.195 1.390 -0.465 0.305 RESID 49 (V): 0.961 -0.059 -0.415 -0.125 0.364 -0.128 RESID 50 (L): 0.814 -0.130 -0.584 -0.457 0.568 -0.245 RESID 51 (W): -2.057 0.328 -0.444 -0.529 1.491 0.012 RESID 52 (T): -2.124 0.213 -0.136 -0.058 0.525 0.217 RESID 53 (V): -0.631 -0.080 -0.610 1.443 0.734 0.350 RESID 54 (F): -1.748 0.152 -0.085 -0.617 -0.365 -0.795 RESID 55 (R): -0.191 -0.241 -0.180 -0.498 -0.227 0.429 RESID 56 (K): 0.365 0.085 0.793 0.367 0.706 -0.296 RESID 57 (K): 0.797 -0.243 -0.452 2.150 2.133 0.810 RESID 58 (G): -2.156 ----- -0.118 -0.084 ----- -0.532 RESID 59 (H): -3.113 0.129 -1.234 -0.798 -2.450 -0.230 RESID 60 (H): -1.125 0.738 -1.951 -2.385 -0.237 -0.166 RESID 61 (H): 0.903 0.798 -1.195 -2.111 -0.533 -0.107 RESID 62 (H): 4.162 0.141 -0.316 0.185 -3.080 0.250 RESID 63 (H): -1.346 0.211 -2.471 -0.825 1.023 0.067 DATA CS_STAT_INFO N RMS: 2.420 ppm Count: 61 Average Difference: 0.459 +/- 2.396 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 64 Average Difference: -0.052 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 62 Average Difference: -0.296 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 62 Average Difference: -0.483 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 54 Average Difference: 0.046 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 61 Average Difference: 0.014 +/- 0.506 ppm