For BMRB entry 19511: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.376 0.123 RESID 3 (P): CA 61.077 61.077 62.818 -1.741 RESID 3 (P): CB 29.635 29.635 32.523 -2.888 RESID 4 (G): N 109.482 109.482 108.950 0.532 RESID 4 (G): CA 42.963 42.963 44.964 -2.001 RESID 4 (G): H 8.521 8.521 8.032 0.489 RESID 5 (G): N 108.605 108.605 108.416 0.189 RESID 5 (G): CA 42.869 42.869 44.646 -1.777 RESID 5 (G): H 8.245 8.245 8.285 -0.040 RESID 6 (K): N 120.900 120.900 124.254 -3.354 RESID 6 (K): HA 4.454 4.454 4.338 0.116 RESID 6 (K): CA 53.594 53.594 56.358 -2.764 RESID 6 (K): CB 31.034 31.034 31.569 -0.535 RESID 6 (K): H 8.201 8.201 8.443 -0.242 RESID 7 (S): N 118.055 118.055 118.260 -0.205 RESID 7 (S): HA 4.533 4.533 4.589 -0.056 RESID 7 (S): CA 55.637 55.637 58.099 -2.462 RESID 7 (S): CB 61.343 61.343 64.404 -3.061 RESID 7 (S): H 8.425 8.425 8.068 0.357 RESID 8 (R): HA 4.547 4.547 4.453 0.094 RESID 8 (R): CA 53.146 53.146 56.085 -2.939 RESID 8 (R): CB 29.317 29.317 32.294 -2.977 RESID 9 (R): N 124.954 124.954 124.966 -0.012 RESID 9 (R): HA 4.321 4.321 4.321 -0.000 RESID 9 (R): CA 54.049 54.049 55.928 -1.879 RESID 9 (R): CB 28.705 28.705 30.860 -2.155 RESID 9 (R): H 9.037 9.037 8.528 0.509 RESID 10 (R): N 122.493 122.493 126.652 -4.159 RESID 10 (R): HA 4.322 4.322 4.259 0.063 RESID 10 (R): CA 53.971 53.971 56.714 -2.743 RESID 10 (R): CB 28.386 28.386 30.330 -1.944 RESID 10 (R): H 8.350 8.350 8.714 -0.364 RESID 11 (R): N 123.361 123.361 125.910 -2.549 RESID 11 (R): HA 4.312 4.312 4.465 -0.153 RESID 11 (R): CA 53.146 53.146 55.981 -2.835 RESID 11 (R): CB 30.162 30.162 31.172 -1.010 RESID 11 (R): H 8.508 8.508 8.289 0.219 RESID 12 (T): N 126.287 126.287 111.502 14.785 RESID 12 (T): HA 3.790 3.790 4.406 -0.616 RESID 12 (T): CA 62.948 62.948 60.357 2.591 RESID 12 (T): CB 66.854 66.854 70.908 -4.054 RESID 12 (T): H 8.068 8.068 7.387 0.681 RESID 13 (A): N 129.745 129.745 124.319 5.426 RESID 13 (A): HA 4.664 4.664 4.665 -0.001 RESID 13 (A): CA 47.602 47.602 51.257 -3.655 RESID 13 (A): CB 16.412 16.412 18.924 -2.512 RESID 13 (A): H 8.317 8.317 8.127 0.190 RESID 14 (F): N 124.589 124.589 118.335 6.254 RESID 14 (F): HA 4.708 4.708 4.872 -0.164 RESID 14 (F): CA 56.288 56.288 55.421 0.867 RESID 14 (F): CB 38.229 38.229 39.896 -1.667 RESID 14 (F): H 8.594 8.594 7.675 0.919 RESID 15 (T): N 113.746 113.746 112.329 1.417 RESID 15 (T): HA 4.575 4.575 4.653 -0.078 RESID 15 (T): CA 58.027 58.027 59.121 -1.094 RESID 15 (T): CB 68.256 68.256 71.079 -2.823 RESID 15 (T): H 9.053 9.053 8.041 1.012 RESID 16 (S): N 116.624 116.624 118.932 -2.308 RESID 16 (S): HA 4.713 4.713 4.198 0.515 RESID 16 (S): CA 59.750 59.750 60.992 -1.242 RESID 16 (S): CB 59.639 59.639 63.291 -3.652 RESID 16 (S): H 9.092 9.092 8.714 0.378 RESID 17 (E): N 120.287 120.287 120.502 -0.215 RESID 17 (E): HA 4.081 4.081 4.058 0.023 RESID 17 (E): CA 57.565 57.565 58.765 -1.200 RESID 17 (E): CB 26.998 26.998 29.792 -2.794 RESID 17 (E): H 8.560 8.560 8.041 0.519 RESID 18 (Q): N 118.169 118.169 118.462 -0.293 RESID 18 (Q): HA 3.898 3.898 4.082 -0.184 RESID 18 (Q): CA 56.609 56.609 57.991 -1.382 RESID 18 (Q): CB 32.647 32.647 28.511 4.136 RESID 18 (Q): H 7.769 7.769 7.874 -0.105 RESID 19 (L): N 116.929 116.929 120.154 -3.225 RESID 19 (L): HA 3.655 3.655 4.061 -0.406 RESID 19 (L): CA 55.390 55.390 55.787 -0.397 RESID 19 (L): CB 39.414 39.414 41.506 -2.092 RESID 19 (L): H 8.227 8.227 7.998 0.229 RESID 20 (L): N 118.864 118.864 120.299 -1.435 RESID 20 (L): HA 4.034 4.034 3.888 0.146 RESID 20 (L): CA 55.765 55.765 58.764 -2.999 RESID 20 (L): CB 39.758 39.758 41.370 -1.612 RESID 20 (L): H 8.037 8.037 7.214 0.823 RESID 21 (E): N 118.147 118.147 117.328 0.819 RESID 21 (E): HA 4.159 4.159 3.970 0.189 RESID 21 (E): CA 56.062 56.062 59.229 -3.167 RESID 21 (E): CB 27.576 27.576 28.621 -1.045 RESID 21 (E): H 7.491 7.491 8.348 -0.857 RESID 22 (L): N 122.316 122.316 119.347 2.969 RESID 22 (L): HA 3.534 3.534 3.916 -0.382 RESID 22 (L): CA 56.091 56.091 56.913 -0.821 RESID 22 (L): CB 35.557 35.557 41.733 -6.176 RESID 22 (L): H 8.254 8.254 7.641 0.613 RESID 23 (E): N 117.645 117.645 116.876 0.769 RESID 23 (E): HA 4.319 4.319 4.446 -0.127 RESID 23 (E): CA 56.627 56.627 58.008 -1.381 RESID 23 (E): CB 26.800 26.800 29.995 -3.195 RESID 23 (E): H 8.084 8.084 7.626 0.458 RESID 24 (K): N 120.989 120.989 122.195 -1.206 RESID 24 (K): HA 4.088 4.088 4.019 0.069 RESID 24 (K): CA 57.392 57.392 60.040 -2.648 RESID 24 (K): H 7.884 7.884 8.496 -0.612 RESID 25 (E): N 119.686 119.686 119.723 -0.037 RESID 25 (E): HA 4.325 4.325 4.113 0.212 RESID 25 (E): CA 56.529 56.529 59.071 -2.542 RESID 25 (E): CB 26.344 26.344 29.173 -2.829 RESID 25 (E): H 8.179 8.179 7.913 0.266 RESID 26 (F): N 121.229 121.229 118.546 2.683 RESID 26 (F): HA 4.769 4.769 4.704 0.065 RESID 26 (F): CA 57.746 57.746 61.156 -3.410 RESID 26 (F): CB 41.554 41.554 39.213 2.341 RESID 26 (F): H 8.896 8.896 8.357 0.539 RESID 27 (H): N 115.789 115.789 116.902 -1.113 RESID 27 (H): HA 4.069 4.069 4.535 -0.466 RESID 27 (H): CA 56.598 56.598 58.278 -1.679 RESID 27 (H): CB 27.235 27.235 31.000 -3.765 RESID 27 (H): H 8.110 8.110 8.258 -0.148 RESID 28 (C): N 115.311 115.311 118.991 -3.680 RESID 28 (C): HA 4.553 4.553 4.289 0.264 RESID 28 (C): CA 54.270 54.270 60.143 -5.873 RESID 28 (C): CB 39.551 39.551 29.545 10.006 RESID 28 (C): H 7.470 7.470 7.839 -0.369 RESID 29 (K): N 122.013 122.013 116.318 5.695 RESID 29 (K): HA 4.412 4.412 4.470 -0.058 RESID 29 (K): CA 53.840 53.840 54.977 -1.137 RESID 29 (K): CB 32.448 32.448 33.536 -1.088 RESID 29 (K): H 8.648 8.648 8.084 0.564 RESID 30 (K): N 117.519 117.519 119.983 -2.464 RESID 30 (K): HA 3.837 3.837 3.879 -0.042 RESID 30 (K): CA 53.748 53.748 56.576 -2.828 RESID 30 (K): CB 30.195 30.195 32.119 -1.924 RESID 30 (K): H 7.887 7.887 8.358 -0.471 RESID 31 (Y): N 112.770 112.770 112.991 -0.221 RESID 31 (Y): HA 4.591 4.591 4.762 -0.171 RESID 31 (Y): CA 53.415 53.415 55.282 -1.867 RESID 31 (Y): CB 39.905 39.905 40.031 -0.126 RESID 31 (Y): H 7.368 7.368 6.710 0.658 RESID 32 (L): N 120.286 120.286 124.608 -4.322 RESID 32 (L): HA 4.766 4.766 4.658 0.108 RESID 32 (L): CA 50.290 50.290 53.924 -3.634 RESID 32 (L): CB 42.846 42.846 43.884 -1.038 RESID 32 (L): H 8.442 8.442 8.451 -0.009 RESID 33 (S): N 120.490 120.490 118.471 2.019 RESID 33 (S): HA 4.045 4.045 4.493 -0.448 RESID 33 (S): CA 54.957 54.957 57.983 -3.026 RESID 33 (S): CB 63.875 63.875 64.110 -0.235 RESID 33 (S): H 9.439 9.439 8.654 0.785 RESID 34 (L): N 121.725 121.725 123.866 -2.141 RESID 34 (L): HA 4.059 4.059 4.202 -0.143 RESID 34 (L): CA 56.683 56.683 58.558 -1.875 RESID 34 (L): CB 38.920 38.920 40.199 -1.279 RESID 34 (L): H 8.886 8.886 8.850 0.036 RESID 35 (T): N 113.779 113.779 112.384 1.395 RESID 35 (T): HA 4.047 4.047 4.115 -0.068 RESID 35 (T): CA 63.322 63.322 65.512 -2.190 RESID 35 (T): CB 65.973 65.973 68.398 -2.425 RESID 35 (T): H 8.142 8.142 8.327 -0.185 RESID 36 (E): N 122.728 122.728 120.087 2.641 RESID 36 (E): HA 4.036 4.036 4.267 -0.231 RESID 36 (E): CA 56.454 56.454 58.557 -2.103 RESID 36 (E): CB 27.949 27.949 29.543 -1.594 RESID 36 (E): H 7.658 7.658 7.441 0.217 RESID 37 (R): N 118.862 118.862 120.471 -1.609 RESID 37 (R): HA 3.842 3.842 4.191 -0.349 RESID 37 (R): CA 57.537 57.537 58.082 -0.545 RESID 37 (R): CB 28.496 28.496 29.823 -1.327 RESID 37 (R): H 8.762 8.762 8.770 -0.008 RESID 38 (S): N 113.126 113.126 113.822 -0.696 RESID 38 (S): HA 4.039 4.039 4.339 -0.300 RESID 38 (S): CA 60.349 60.349 60.444 -0.095 RESID 38 (S): CB 65.383 65.383 62.766 2.617 RESID 38 (S): H 7.989 7.989 7.936 0.053 RESID 39 (Q): N 121.461 121.461 122.749 -1.288 RESID 39 (Q): HA 4.176 4.176 4.061 0.115 RESID 39 (Q): CA 56.766 56.766 58.667 -1.901 RESID 39 (Q): CB 25.985 25.985 28.767 -2.782 RESID 39 (Q): H 8.017 8.017 7.650 0.367 RESID 40 (I): N 121.303 121.303 120.272 1.031 RESID 40 (I): HA 3.943 3.943 3.638 0.305 RESID 40 (I): CA 62.170 62.170 64.688 -2.518 RESID 40 (I): CB 35.984 35.984 37.692 -1.708 RESID 40 (I): H 8.290 8.290 7.825 0.465 RESID 41 (A): N 121.610 121.610 121.831 -0.221 RESID 41 (A): HA 3.757 3.757 3.826 -0.069 RESID 41 (A): CA 53.812 53.812 55.094 -1.282 RESID 41 (A): CB 15.288 15.288 17.935 -2.647 RESID 41 (A): H 8.201 8.201 7.784 0.417 RESID 42 (H): N 114.498 114.498 114.299 0.199 RESID 42 (H): HA 3.751 3.751 4.493 -0.742 RESID 42 (H): CA 53.713 53.713 55.246 -1.534 RESID 42 (H): CB 25.282 25.282 30.032 -4.750 RESID 42 (H): H 8.136 8.136 7.737 0.398 RESID 43 (A): N 121.763 121.763 122.069 -0.306 RESID 43 (A): HA 4.118 4.118 4.275 -0.157 RESID 43 (A): CA 52.521 52.521 53.765 -1.244 RESID 43 (A): CB 16.046 16.046 19.937 -3.891 RESID 43 (A): H 8.181 8.181 7.803 0.378 RESID 44 (L): N 114.063 114.063 118.073 -4.010 RESID 44 (L): HA 4.416 4.416 4.331 0.085 RESID 44 (L): CA 51.814 51.814 55.818 -4.003 RESID 44 (L): CB 40.181 40.181 43.344 -3.163 RESID 44 (L): H 8.016 8.016 7.379 0.637 RESID 45 (K): N 116.933 116.933 115.358 1.575 RESID 45 (K): HA 4.026 4.026 4.458 -0.432 RESID 45 (K): CA 54.887 54.887 56.282 -1.395 RESID 45 (K): CB 26.031 26.031 32.790 -6.759 RESID 45 (K): H 7.867 7.867 8.043 -0.176 RESID 46 (L): N 119.776 119.776 120.262 -0.486 RESID 46 (L): HA 4.937 4.937 4.429 0.508 RESID 46 (L): CA 49.983 49.983 54.285 -4.302 RESID 46 (L): CB 45.389 45.389 42.954 2.435 RESID 46 (L): H 8.517 8.517 7.388 1.129 RESID 47 (S): N 114.945 114.945 115.270 -0.325 RESID 47 (S): HA 4.856 4.856 4.686 0.170 RESID 47 (S): CA 54.112 54.112 57.312 -3.200 RESID 47 (S): CB 62.635 62.635 64.032 -1.397 RESID 47 (S): H 9.225 9.225 8.684 0.541 RESID 48 (E): N 122.216 122.216 125.987 -3.771 RESID 48 (E): HA 3.778 3.778 3.984 -0.206 RESID 48 (E): CA 58.893 58.893 59.430 -0.537 RESID 48 (E): CB 27.002 27.002 29.256 -2.255 RESID 48 (E): H 9.278 9.278 9.143 0.135 RESID 49 (V): N 118.235 118.235 120.031 -1.796 RESID 49 (V): HA 3.854 3.854 3.706 0.148 RESID 49 (V): CA 63.808 63.808 65.637 -1.829 RESID 49 (V): CB 29.556 29.556 31.430 -1.874 RESID 49 (V): H 7.993 7.993 7.954 0.039 RESID 50 (Q): N 119.879 119.879 118.086 1.793 RESID 50 (Q): HA 4.296 4.296 4.035 0.261 RESID 50 (Q): CA 57.495 57.495 58.337 -0.841 RESID 50 (Q): CB 27.381 27.381 28.144 -0.763 RESID 50 (Q): H 7.705 7.705 7.694 0.011 RESID 51 (V): N 117.905 117.905 119.649 -1.744 RESID 51 (V): HA 3.818 3.818 3.617 0.201 RESID 51 (V): CA 64.839 64.839 66.204 -1.365 RESID 51 (V): CB 29.968 29.968 30.753 -0.785 RESID 51 (V): H 7.629 7.629 7.830 -0.201 RESID 52 (K): N 120.669 120.669 119.747 0.922 RESID 52 (K): HA 4.168 4.168 4.234 -0.066 RESID 52 (K): CA 57.489 57.489 59.701 -2.212 RESID 52 (K): CB 30.473 30.473 32.380 -1.907 RESID 52 (K): H 8.802 8.802 7.627 1.175 RESID 53 (I): N 120.041 120.041 116.512 3.529 RESID 53 (I): HA 3.710 3.710 4.118 -0.408 RESID 53 (I): CA 61.549 61.549 63.380 -1.831 RESID 53 (I): CB 35.022 35.022 38.419 -3.397 RESID 53 (I): H 8.711 8.711 7.537 1.174 RESID 54 (W): N 123.292 123.292 124.520 -1.228 RESID 54 (W): HA 4.731 4.731 4.232 0.499 RESID 54 (W): CA 60.105 60.105 62.593 -2.488 RESID 54 (W): CB 26.108 26.108 29.213 -3.105 RESID 54 (W): H 8.467 8.467 8.414 0.053 RESID 55 (F): N 118.279 118.279 116.554 1.725 RESID 55 (F): HA 3.801 3.801 4.242 -0.441 RESID 55 (F): CA 61.097 61.097 60.505 0.592 RESID 55 (F): CB 36.812 36.812 38.029 -1.216 RESID 55 (F): H 8.923 8.923 7.993 0.930 RESID 56 (Q): N 117.830 117.830 118.664 -0.834 RESID 56 (Q): HA 4.036 4.036 4.183 -0.147 RESID 56 (Q): CA 57.329 57.329 58.410 -1.081 RESID 56 (Q): CB 25.312 25.312 28.296 -2.984 RESID 56 (Q): H 7.994 7.994 8.050 -0.056 RESID 57 (N): N 119.840 119.840 116.244 3.596 RESID 57 (N): HA 4.632 4.632 4.731 -0.099 RESID 57 (N): CA 55.637 55.637 54.454 1.183 RESID 57 (N): CB 35.824 35.824 39.027 -3.203 RESID 57 (N): H 8.715 8.715 7.738 0.977 RESID 58 (R): N 125.366 125.366 120.023 5.343 RESID 58 (R): HA 3.656 3.656 4.064 -0.408 RESID 58 (R): CA 53.865 53.865 57.604 -3.739 RESID 58 (R): CB 25.436 25.436 29.522 -4.086 RESID 58 (R): H 8.806 8.806 7.621 1.185 RESID 59 (R): N 120.172 120.172 117.405 2.767 RESID 59 (R): CB 29.582 29.582 30.844 -1.262 RESID 59 (R): H 8.345 8.345 7.255 1.090 RESID 60 (A): N 122.418 122.418 123.665 -1.247 RESID 60 (A): HA 4.420 4.420 4.014 0.406 RESID 60 (A): CA 53.005 53.005 54.980 -1.975 RESID 60 (A): CB 15.567 15.567 18.091 -2.524 RESID 60 (A): H 7.587 7.587 7.864 -0.277 RESID 61 (K): N 119.912 119.912 118.804 1.108 RESID 61 (K): HA 4.003 4.003 3.713 0.290 RESID 61 (K): CA 57.164 57.164 59.413 -2.249 RESID 61 (K): CB 30.390 30.390 31.707 -1.317 RESID 61 (K): H 7.856 7.856 8.115 -0.259 RESID 62 (W): N 119.782 119.782 115.998 3.784 RESID 62 (W): HA 4.535 4.535 4.584 -0.049 RESID 62 (W): CA 57.359 57.359 58.528 -1.169 RESID 62 (W): CB 27.020 27.020 28.882 -1.862 RESID 62 (W): H 8.265 8.265 7.268 0.997 RESID 63 (K): N 117.139 117.139 121.135 -3.996 RESID 63 (K): HA 3.713 3.713 4.355 -0.642 RESID 63 (K): CA 56.518 56.518 58.135 -1.617 RESID 63 (K): CB 30.224 30.224 31.846 -1.622 RESID 63 (K): H 8.262 8.262 7.682 0.580 RESID 64 (R): N 118.868 118.868 118.696 0.172 RESID 64 (R): HA 4.192 4.192 4.008 0.184 RESID 64 (R): CA 56.249 56.249 59.191 -2.942 RESID 64 (R): CB 28.227 28.227 30.162 -1.935 RESID 64 (R): H 7.737 7.737 8.030 -0.293 RESID 65 (I): N 119.744 119.744 118.721 1.023 RESID 65 (I): HA 4.012 4.012 4.053 -0.041 RESID 65 (I): CA 60.187 60.187 63.606 -3.419 RESID 65 (I): CB 35.588 35.588 38.491 -2.903 RESID 65 (I): H 8.010 8.010 7.237 0.773 RESID 66 (K): N 122.316 122.316 121.888 0.428 RESID 66 (K): HA 4.106 4.106 4.257 -0.151 RESID 66 (K): CA 54.657 54.657 55.174 -0.517 RESID 66 (K): CB 29.634 29.634 30.974 -1.339 RESID 66 (K): H 8.055 8.055 8.364 -0.309 RESID 67 (A): N 122.520 122.520 123.857 -1.337 RESID 67 (A): HA 4.291 4.291 4.382 -0.091 RESID 67 (A): CA 50.463 50.463 52.694 -2.231 RESID 67 (A): CB 16.535 16.535 18.564 -2.030 RESID 67 (A): H 7.846 7.846 7.789 0.057 RESID 68 (G): N 106.371 106.371 111.539 -5.168 RESID 68 (G): CA 42.991 42.991 44.976 -1.985 RESID 68 (G): H 8.053 8.053 8.415 -0.362 RESID 69 (N): N 118.766 118.766 116.604 2.162 RESID 69 (N): HA 4.832 4.832 5.436 -0.604 RESID 69 (N): CA 50.749 50.749 52.394 -1.645 RESID 69 (N): CB 36.737 36.737 41.616 -4.879 RESID 69 (N): H 8.166 8.166 8.579 -0.413 RESID 70 (V): N 119.471 119.471 120.133 -0.662 RESID 70 (V): HA 4.265 4.265 4.498 -0.233 RESID 70 (V): CA 59.765 59.765 61.621 -1.856 RESID 70 (V): CB 30.482 30.482 34.242 -3.760 RESID 70 (V): H 8.087 8.087 8.552 -0.465 N HA C CA CB H RESID 4 (G): 0.532 ----- ----- -2.001 ----- 0.489 RESID 5 (G): 0.189 ----- ----- -1.777 ----- -0.040 RESID 6 (K): -3.354 0.116 ----- -2.764 -0.535 -0.242 RESID 7 (S): -0.205 -0.056 ----- -2.462 -3.061 0.357 RESID 8 (R): ----- 0.094 ----- -2.939 -2.977 ----- RESID 9 (R): -0.012 -0.000 ----- -1.879 -2.155 0.509 RESID 10 (R): -4.159 0.063 ----- -2.743 -1.944 -0.364 RESID 11 (R): -2.549 -0.153 ----- -2.835 -1.010 0.219 RESID 12 (T): 14.785 -0.616 ----- 2.591 -4.054 0.681 RESID 13 (A): 5.426 -0.001 ----- -3.655 -2.512 0.190 RESID 14 (F): 6.254 -0.164 ----- 0.867 -1.667 0.919 RESID 15 (T): 1.417 -0.078 ----- -1.094 -2.823 1.012 RESID 16 (S): -2.308 0.515 ----- -1.242 -3.652 0.378 RESID 17 (E): -0.215 0.023 ----- -1.200 -2.794 0.519 RESID 18 (Q): -0.293 -0.184 ----- -1.382 4.136 -0.105 RESID 19 (L): -3.225 -0.406 ----- -0.397 -2.092 0.229 RESID 20 (L): -1.435 0.146 ----- -2.999 -1.612 0.823 RESID 21 (E): 0.819 0.189 ----- -3.167 -1.045 -0.857 RESID 22 (L): 2.969 -0.382 ----- -0.821 -6.176 0.613 RESID 23 (E): 0.769 -0.127 ----- -1.381 -3.195 0.458 RESID 24 (K): -1.206 0.069 ----- -2.648 ----- -0.612 RESID 25 (E): -0.037 0.212 ----- -2.542 -2.829 0.266 RESID 26 (F): 2.683 0.065 ----- -3.410 2.341 0.539 RESID 27 (H): -1.113 -0.466 ----- -1.679 -3.765 -0.148 RESID 28 (C): -3.680 0.264 ----- -5.873 10.006 -0.369 RESID 29 (K): 5.695 -0.058 ----- -1.137 -1.088 0.564 RESID 30 (K): -2.464 -0.042 ----- -2.828 -1.924 -0.471 RESID 31 (Y): -0.221 -0.171 ----- -1.867 -0.126 0.658 RESID 32 (L): -4.322 0.108 ----- -3.634 -1.038 -0.009 RESID 33 (S): 2.019 -0.448 ----- -3.026 -0.235 0.785 RESID 34 (L): -2.141 -0.143 ----- -1.875 -1.279 0.036 RESID 35 (T): 1.395 -0.068 ----- -2.190 -2.425 -0.185 RESID 36 (E): 2.641 -0.231 ----- -2.103 -1.594 0.217 RESID 37 (R): -1.609 -0.349 ----- -0.545 -1.327 -0.008 RESID 38 (S): -0.696 -0.300 ----- -0.095 2.617 0.053 RESID 39 (Q): -1.288 0.115 ----- -1.901 -2.782 0.367 RESID 40 (I): 1.031 0.305 ----- -2.518 -1.708 0.465 RESID 41 (A): -0.221 -0.069 ----- -1.282 -2.647 0.417 RESID 42 (H): 0.199 -0.742 ----- -1.534 -4.750 0.398 RESID 43 (A): -0.306 -0.157 ----- -1.244 -3.891 0.378 RESID 44 (L): -4.010 0.085 ----- -4.003 -3.163 0.637 RESID 45 (K): 1.575 -0.432 ----- -1.395 -6.759 -0.176 RESID 46 (L): -0.486 0.508 ----- -4.302 2.435 1.129 RESID 47 (S): -0.325 0.170 ----- -3.200 -1.397 0.541 RESID 48 (E): -3.771 -0.206 ----- -0.537 -2.255 0.135 RESID 49 (V): -1.796 0.148 ----- -1.829 -1.874 0.039 RESID 50 (Q): 1.793 0.261 ----- -0.841 -0.763 0.011 RESID 51 (V): -1.744 0.201 ----- -1.365 -0.785 -0.201 RESID 52 (K): 0.922 -0.066 ----- -2.212 -1.907 1.175 RESID 53 (I): 3.529 -0.408 ----- -1.831 -3.397 1.174 RESID 54 (W): -1.228 0.499 ----- -2.488 -3.105 0.053 RESID 55 (F): 1.725 -0.441 ----- 0.592 -1.216 0.930 RESID 56 (Q): -0.834 -0.147 ----- -1.081 -2.984 -0.056 RESID 57 (N): 3.596 -0.099 ----- 1.183 -3.203 0.977 RESID 58 (R): 5.343 -0.408 ----- -3.739 -4.086 1.185 RESID 59 (R): 2.767 ----- ----- ----- -1.262 1.090 RESID 60 (A): -1.247 0.406 ----- -1.975 -2.524 -0.277 RESID 61 (K): 1.108 0.290 ----- -2.249 -1.317 -0.259 RESID 62 (W): 3.784 -0.049 ----- -1.169 -1.862 0.997 RESID 63 (K): -3.996 -0.642 ----- -1.617 -1.622 0.580 RESID 64 (R): 0.172 0.184 ----- -2.942 -1.935 -0.293 RESID 65 (I): 1.023 -0.041 ----- -3.419 -2.903 0.773 RESID 66 (K): 0.428 -0.151 ----- -0.517 -1.339 -0.309 RESID 67 (A): -1.337 -0.091 ----- -2.231 -2.030 0.057 RESID 68 (G): -5.168 ----- ----- -1.985 ----- -0.362 RESID 69 (N): 2.162 -0.604 ----- -1.645 -4.879 -0.413 RESID 70 (V): -0.662 -0.233 ----- -1.856 -3.760 -0.465 DATA CS_STAT_INFO N RMS: 3.102 ppm Count: 66 Average Difference: -0.229 +/- 3.117 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 64 Average Difference: 0.067 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.316 ppm Count: 67 Average Difference: 1.905 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 3.010 ppm Count: 64 Average Difference: 1.881 +/- 2.368 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 66 Average Difference: -0.270 +/- 0.501 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.350 0.149 RESID 3 (P): CA 61.077 61.077 63.048 -1.971 RESID 3 (P): CB 29.635 29.635 32.387 -2.752 RESID 4 (G): N 109.482 109.482 107.308 2.174 RESID 4 (G): CA 42.963 42.963 44.303 -1.340 RESID 4 (G): H 8.521 8.521 7.832 0.689 RESID 5 (G): N 108.605 108.605 108.564 0.041 RESID 5 (G): CA 42.869 42.869 45.047 -2.178 RESID 5 (G): H 8.245 8.245 8.354 -0.109 RESID 6 (K): N 120.900 120.900 124.750 -3.850 RESID 6 (K): HA 4.454 4.454 4.562 -0.108 RESID 6 (K): CA 53.594 53.594 55.714 -2.119 RESID 6 (K): CB 31.034 31.034 33.194 -2.160 RESID 6 (K): H 8.201 8.201 8.137 0.064 RESID 7 (S): N 118.055 118.055 119.589 -1.534 RESID 7 (S): HA 4.533 4.533 4.418 0.116 RESID 7 (S): CA 55.637 55.637 57.809 -2.172 RESID 7 (S): CB 61.343 61.343 64.022 -2.679 RESID 7 (S): H 8.425 8.425 8.624 -0.199 RESID 8 (R): HA 4.547 4.547 4.501 0.046 RESID 8 (R): CA 53.146 53.146 55.873 -2.727 RESID 8 (R): CB 29.317 29.317 30.642 -1.325 RESID 9 (R): N 124.954 124.954 125.220 -0.266 RESID 9 (R): HA 4.321 4.321 4.528 -0.207 RESID 9 (R): CA 54.049 54.049 55.226 -1.177 RESID 9 (R): CB 28.705 28.705 31.875 -3.170 RESID 9 (R): H 9.037 9.037 8.618 0.419 RESID 10 (R): N 122.493 122.493 122.704 -0.211 RESID 10 (R): HA 4.322 4.322 4.481 -0.159 RESID 10 (R): CA 53.971 53.971 55.802 -1.831 RESID 10 (R): CB 28.386 28.386 30.184 -1.798 RESID 10 (R): H 8.350 8.350 8.737 -0.387 RESID 11 (R): N 123.361 123.361 127.437 -4.076 RESID 11 (R): HA 4.312 4.312 4.278 0.034 RESID 11 (R): CA 53.146 53.146 55.571 -2.425 RESID 11 (R): CB 30.162 30.162 28.852 1.310 RESID 11 (R): H 8.508 8.508 8.846 -0.338 RESID 12 (T): N 126.287 126.287 114.855 11.432 RESID 12 (T): HA 3.790 3.790 4.567 -0.777 RESID 12 (T): CA 62.948 62.948 60.732 2.216 RESID 12 (T): CB 66.854 66.854 71.643 -4.789 RESID 12 (T): H 8.068 8.068 7.578 0.490 RESID 13 (A): N 129.745 129.745 127.709 2.036 RESID 13 (A): HA 4.664 4.664 4.408 0.256 RESID 13 (A): CA 47.602 47.602 52.300 -4.698 RESID 13 (A): CB 16.412 16.412 20.143 -3.731 RESID 13 (A): H 8.317 8.317 7.683 0.634 RESID 14 (F): N 124.589 124.589 121.606 2.983 RESID 14 (F): HA 4.708 4.708 4.940 -0.232 RESID 14 (F): CA 56.288 56.288 56.336 -0.048 RESID 14 (F): CB 38.229 38.229 40.368 -2.139 RESID 14 (F): H 8.594 8.594 8.130 0.464 RESID 15 (T): N 113.746 113.746 112.154 1.592 RESID 15 (T): HA 4.575 4.575 4.556 0.019 RESID 15 (T): CA 58.027 58.027 60.972 -2.945 RESID 15 (T): CB 68.256 68.256 71.426 -3.170 RESID 15 (T): H 9.053 9.053 8.112 0.941 RESID 16 (S): N 116.624 116.624 116.590 0.034 RESID 16 (S): HA 4.713 4.713 4.203 0.510 RESID 16 (S): CA 59.750 59.750 61.209 -1.459 RESID 16 (S): CB 59.639 59.639 63.072 -3.433 RESID 16 (S): H 9.092 9.092 8.814 0.278 RESID 17 (E): N 120.287 120.287 119.849 0.438 RESID 17 (E): HA 4.081 4.081 4.118 -0.037 RESID 17 (E): CA 57.565 57.565 58.939 -1.374 RESID 17 (E): CB 26.998 26.998 29.405 -2.407 RESID 17 (E): H 8.560 8.560 8.645 -0.085 RESID 18 (Q): N 118.169 118.169 114.884 3.285 RESID 18 (Q): HA 3.898 3.898 4.426 -0.528 RESID 18 (Q): CA 56.609 56.609 55.353 1.256 RESID 18 (Q): CB 32.647 32.647 30.208 2.439 RESID 18 (Q): H 7.769 7.769 7.747 0.022 RESID 19 (L): N 116.929 116.929 119.098 -2.169 RESID 19 (L): HA 3.655 3.655 4.231 -0.576 RESID 19 (L): CA 55.390 55.390 54.910 0.480 RESID 19 (L): CB 39.414 39.414 42.772 -3.358 RESID 19 (L): H 8.227 8.227 7.539 0.688 RESID 20 (L): N 118.864 118.864 121.539 -2.675 RESID 20 (L): HA 4.034 4.034 3.909 0.125 RESID 20 (L): CA 55.765 55.765 59.108 -3.343 RESID 20 (L): CB 39.758 39.758 41.957 -2.199 RESID 20 (L): H 8.037 8.037 7.559 0.478 RESID 21 (E): N 118.147 118.147 117.137 1.010 RESID 21 (E): HA 4.159 4.159 3.987 0.172 RESID 21 (E): CA 56.062 56.062 59.246 -3.184 RESID 21 (E): CB 27.576 27.576 28.771 -1.195 RESID 21 (E): H 7.491 7.491 8.529 -1.038 RESID 22 (L): N 122.316 122.316 119.471 2.845 RESID 22 (L): HA 3.534 3.534 3.918 -0.384 RESID 22 (L): CA 56.091 56.091 57.658 -1.567 RESID 22 (L): CB 35.557 35.557 41.536 -5.979 RESID 22 (L): H 8.254 8.254 8.066 0.188 RESID 23 (E): N 117.645 117.645 117.122 0.523 RESID 23 (E): HA 4.319 4.319 4.379 -0.060 RESID 23 (E): CA 56.627 56.627 58.817 -2.190 RESID 23 (E): CB 26.800 26.800 29.753 -2.953 RESID 23 (E): H 8.084 8.084 7.826 0.258 RESID 24 (K): N 120.989 120.989 122.066 -1.077 RESID 24 (K): HA 4.088 4.088 4.094 -0.006 RESID 24 (K): CA 57.392 57.392 59.182 -1.790 RESID 24 (K): H 7.884 7.884 7.696 0.188 RESID 25 (E): N 119.686 119.686 118.898 0.788 RESID 25 (E): HA 4.325 4.325 4.126 0.199 RESID 25 (E): CA 56.529 56.529 59.343 -2.814 RESID 25 (E): CB 26.344 26.344 29.608 -3.264 RESID 25 (E): H 8.179 8.179 8.321 -0.142 RESID 26 (F): N 121.229 121.229 116.470 4.759 RESID 26 (F): HA 4.769 4.769 4.624 0.145 RESID 26 (F): CA 57.746 57.746 59.010 -1.264 RESID 26 (F): CB 41.554 41.554 39.733 1.821 RESID 26 (F): H 8.896 8.896 7.695 1.201 RESID 27 (H): N 115.789 115.789 117.929 -2.140 RESID 27 (H): HA 4.069 4.069 4.752 -0.683 RESID 27 (H): CA 56.598 56.598 58.474 -1.876 RESID 27 (H): CB 27.235 27.235 31.711 -4.476 RESID 27 (H): H 8.110 8.110 7.773 0.337 RESID 28 (C): N 115.311 115.311 117.690 -2.379 RESID 28 (C): HA 4.553 4.553 4.342 0.211 RESID 28 (C): CA 54.270 54.270 60.944 -6.674 RESID 28 (C): CB 39.551 39.551 28.696 10.855 RESID 28 (C): H 7.470 7.470 8.180 -0.710 RESID 29 (K): N 122.013 122.013 119.158 2.855 RESID 29 (K): HA 4.412 4.412 4.360 0.052 RESID 29 (K): CA 53.840 53.840 55.334 -1.494 RESID 29 (K): CB 32.448 32.448 33.229 -0.781 RESID 29 (K): H 8.648 8.648 7.367 1.281 RESID 30 (K): N 117.519 117.519 122.741 -5.222 RESID 30 (K): HA 3.837 3.837 4.169 -0.332 RESID 30 (K): CA 53.748 53.748 56.306 -2.558 RESID 30 (K): CB 30.195 30.195 32.350 -2.155 RESID 30 (K): H 7.887 7.887 8.566 -0.679 RESID 31 (Y): N 112.770 112.770 113.420 -0.650 RESID 31 (Y): HA 4.591 4.591 4.774 -0.183 RESID 31 (Y): CA 53.415 53.415 55.037 -1.622 RESID 31 (Y): CB 39.905 39.905 39.762 0.143 RESID 31 (Y): H 7.368 7.368 6.932 0.436 RESID 32 (L): N 120.286 120.286 124.060 -3.774 RESID 32 (L): HA 4.766 4.766 4.592 0.174 RESID 32 (L): CA 50.290 50.290 54.110 -3.820 RESID 32 (L): CB 42.846 42.846 43.078 -0.232 RESID 32 (L): H 8.442 8.442 8.565 -0.123 RESID 33 (S): N 120.490 120.490 120.921 -0.431 RESID 33 (S): HA 4.045 4.045 4.616 -0.571 RESID 33 (S): CA 54.957 54.957 57.807 -2.850 RESID 33 (S): CB 63.875 63.875 64.374 -0.499 RESID 33 (S): H 9.439 9.439 7.977 1.462 RESID 34 (L): N 121.725 121.725 123.622 -1.897 RESID 34 (L): HA 4.059 4.059 4.168 -0.109 RESID 34 (L): CA 56.683 56.683 58.600 -1.917 RESID 34 (L): CB 38.920 38.920 40.609 -1.689 RESID 34 (L): H 8.886 8.886 8.748 0.138 RESID 35 (T): N 113.779 113.779 114.486 -0.707 RESID 35 (T): HA 4.047 4.047 4.146 -0.099 RESID 35 (T): CA 63.322 63.322 66.334 -3.012 RESID 35 (T): CB 65.973 65.973 68.743 -2.770 RESID 35 (T): H 8.142 8.142 8.245 -0.103 RESID 36 (E): N 122.728 122.728 120.737 1.991 RESID 36 (E): HA 4.036 4.036 4.092 -0.056 RESID 36 (E): CA 56.454 56.454 60.023 -3.569 RESID 36 (E): CB 27.949 27.949 29.212 -1.264 RESID 36 (E): H 7.658 7.658 7.768 -0.110 RESID 37 (R): N 118.862 118.862 119.307 -0.445 RESID 37 (R): HA 3.842 3.842 4.238 -0.396 RESID 37 (R): CA 57.537 57.537 58.736 -1.199 RESID 37 (R): CB 28.496 28.496 30.435 -1.939 RESID 37 (R): H 8.762 8.762 8.606 0.156 RESID 38 (S): N 113.126 113.126 113.834 -0.708 RESID 38 (S): HA 4.039 4.039 4.432 -0.393 RESID 38 (S): CA 60.349 60.349 61.193 -0.844 RESID 38 (S): CB 65.383 65.383 62.958 2.425 RESID 38 (S): H 7.989 7.989 8.068 -0.079 RESID 39 (Q): N 121.461 121.461 122.459 -0.998 RESID 39 (Q): HA 4.176 4.176 3.769 0.407 RESID 39 (Q): CA 56.766 56.766 59.029 -2.264 RESID 39 (Q): CB 25.985 25.985 28.433 -2.448 RESID 39 (Q): H 8.017 8.017 7.332 0.685 RESID 40 (I): N 121.303 121.303 119.453 1.850 RESID 40 (I): HA 3.943 3.943 3.451 0.492 RESID 40 (I): CA 62.170 62.170 65.139 -2.969 RESID 40 (I): CB 35.984 35.984 37.351 -1.367 RESID 40 (I): H 8.290 8.290 7.442 0.848 RESID 41 (A): N 121.610 121.610 119.870 1.740 RESID 41 (A): HA 3.757 3.757 4.011 -0.254 RESID 41 (A): CA 53.812 53.812 54.605 -0.793 RESID 41 (A): CB 15.288 15.288 18.433 -3.145 RESID 41 (A): H 8.201 8.201 8.190 0.011 RESID 42 (H): N 114.498 114.498 109.923 4.575 RESID 42 (H): HA 3.751 3.751 4.746 -0.995 RESID 42 (H): CA 53.713 53.713 55.914 -2.201 RESID 42 (H): CB 25.282 25.282 31.430 -6.148 RESID 42 (H): H 8.136 8.136 7.698 0.438 RESID 43 (A): N 121.763 121.763 123.220 -1.457 RESID 43 (A): HA 4.118 4.118 4.213 -0.095 RESID 43 (A): CA 52.521 52.521 53.654 -1.133 RESID 43 (A): CB 16.046 16.046 19.735 -3.689 RESID 43 (A): H 8.181 8.181 7.977 0.204 RESID 44 (L): N 114.063 114.063 116.904 -2.841 RESID 44 (L): HA 4.416 4.416 4.346 0.070 RESID 44 (L): CA 51.814 51.814 55.279 -3.465 RESID 44 (L): CB 40.181 40.181 43.229 -3.048 RESID 44 (L): H 8.016 8.016 7.418 0.598 RESID 45 (K): N 116.933 116.933 115.306 1.627 RESID 45 (K): HA 4.026 4.026 4.369 -0.343 RESID 45 (K): CA 54.887 54.887 56.181 -1.294 RESID 45 (K): CB 26.031 26.031 33.681 -7.650 RESID 45 (K): H 7.867 7.867 8.047 -0.180 RESID 46 (L): N 119.776 119.776 120.902 -1.126 RESID 46 (L): HA 4.937 4.937 4.456 0.481 RESID 46 (L): CA 49.983 49.983 54.833 -4.850 RESID 46 (L): CB 45.389 45.389 42.688 2.701 RESID 46 (L): H 8.517 8.517 7.679 0.838 RESID 47 (S): N 114.945 114.945 111.593 3.352 RESID 47 (S): HA 4.856 4.856 4.696 0.160 RESID 47 (S): CA 54.112 54.112 56.344 -2.232 RESID 47 (S): CB 62.635 62.635 64.913 -2.278 RESID 47 (S): H 9.225 9.225 8.162 1.063 RESID 48 (E): N 122.216 122.216 125.684 -3.468 RESID 48 (E): HA 3.778 3.778 4.088 -0.310 RESID 48 (E): CA 58.893 58.893 59.818 -0.924 RESID 48 (E): CB 27.002 27.002 29.694 -2.692 RESID 48 (E): H 9.278 9.278 9.008 0.270 RESID 49 (V): N 118.235 118.235 120.068 -1.833 RESID 49 (V): HA 3.854 3.854 3.840 0.014 RESID 49 (V): CA 63.808 63.808 66.338 -2.530 RESID 49 (V): CB 29.556 29.556 31.175 -1.619 RESID 49 (V): H 7.993 7.993 8.170 -0.177 RESID 50 (Q): N 119.879 119.879 118.899 0.980 RESID 50 (Q): HA 4.296 4.296 4.119 0.177 RESID 50 (Q): CA 57.495 57.495 58.775 -1.280 RESID 50 (Q): CB 27.381 27.381 28.261 -0.880 RESID 50 (Q): H 7.705 7.705 7.808 -0.103 RESID 51 (V): N 117.905 117.905 119.618 -1.713 RESID 51 (V): HA 3.818 3.818 3.787 0.031 RESID 51 (V): CA 64.839 64.839 65.705 -0.866 RESID 51 (V): CB 29.968 29.968 31.211 -1.243 RESID 51 (V): H 7.629 7.629 8.109 -0.480 RESID 52 (K): N 120.669 120.669 121.551 -0.882 RESID 52 (K): HA 4.168 4.168 4.326 -0.158 RESID 52 (K): CA 57.489 57.489 60.038 -2.550 RESID 52 (K): CB 30.473 30.473 32.570 -2.097 RESID 52 (K): H 8.802 8.802 8.222 0.580 RESID 53 (I): N 120.041 120.041 117.175 2.866 RESID 53 (I): HA 3.710 3.710 4.014 -0.304 RESID 53 (I): CA 61.549 61.549 63.867 -2.318 RESID 53 (I): CB 35.022 35.022 38.051 -3.030 RESID 53 (I): H 8.711 8.711 7.724 0.987 RESID 54 (W): N 123.292 123.292 122.563 0.729 RESID 54 (W): HA 4.731 4.731 4.217 0.514 RESID 54 (W): CA 60.105 60.105 61.472 -1.367 RESID 54 (W): CB 26.108 26.108 29.374 -3.266 RESID 54 (W): H 8.467 8.467 8.258 0.209 RESID 55 (F): N 118.279 118.279 116.425 1.854 RESID 55 (F): HA 3.801 3.801 4.059 -0.258 RESID 55 (F): CA 61.097 61.097 61.689 -0.592 RESID 55 (F): CB 36.812 36.812 38.465 -1.653 RESID 55 (F): H 8.923 8.923 7.667 1.256 RESID 56 (Q): N 117.830 117.830 117.216 0.614 RESID 56 (Q): HA 4.036 4.036 4.073 -0.037 RESID 56 (Q): CA 57.329 57.329 58.862 -1.533 RESID 56 (Q): CB 25.312 25.312 28.492 -3.180 RESID 56 (Q): H 7.994 7.994 7.970 0.024 RESID 57 (N): N 119.840 119.840 117.142 2.698 RESID 57 (N): HA 4.632 4.632 4.453 0.179 RESID 57 (N): CA 55.637 55.637 55.365 0.272 RESID 57 (N): CB 35.824 35.824 38.423 -2.599 RESID 57 (N): H 8.715 8.715 7.601 1.114 RESID 58 (R): N 125.366 125.366 117.903 7.463 RESID 58 (R): HA 3.656 3.656 3.629 0.027 RESID 58 (R): CA 53.865 53.865 56.577 -2.712 RESID 58 (R): CB 25.436 25.436 28.996 -3.560 RESID 58 (R): H 8.806 8.806 7.859 0.947 RESID 59 (R): N 120.172 120.172 114.425 5.747 RESID 59 (R): CB 29.582 29.582 30.521 -0.939 RESID 59 (R): H 8.345 8.345 7.358 0.987 RESID 60 (A): N 122.418 122.418 123.196 -0.778 RESID 60 (A): HA 4.420 4.420 4.448 -0.028 RESID 60 (A): CA 53.005 53.005 53.271 -0.266 RESID 60 (A): CB 15.567 15.567 19.084 -3.518 RESID 60 (A): H 7.587 7.587 7.841 -0.254 RESID 61 (K): N 119.912 119.912 120.332 -0.420 RESID 61 (K): HA 4.003 4.003 3.763 0.240 RESID 61 (K): CA 57.164 57.164 59.723 -2.559 RESID 61 (K): CB 30.390 30.390 31.603 -1.213 RESID 61 (K): H 7.856 7.856 8.367 -0.511 RESID 62 (W): N 119.782 119.782 117.110 2.672 RESID 62 (W): HA 4.535 4.535 4.447 0.088 RESID 62 (W): CA 57.359 57.359 59.168 -1.809 RESID 62 (W): CB 27.020 27.020 28.819 -1.799 RESID 62 (W): H 8.265 8.265 7.426 0.839 RESID 63 (K): N 117.139 117.139 120.060 -2.921 RESID 63 (K): HA 3.713 3.713 4.081 -0.368 RESID 63 (K): CA 56.518 56.518 58.741 -2.223 RESID 63 (K): CB 30.224 30.224 32.070 -1.846 RESID 63 (K): H 8.262 8.262 8.361 -0.099 RESID 64 (R): N 118.868 118.868 117.086 1.782 RESID 64 (R): HA 4.192 4.192 4.171 0.021 RESID 64 (R): CA 56.249 56.249 58.251 -2.002 RESID 64 (R): CB 28.227 28.227 30.035 -1.808 RESID 64 (R): H 7.737 7.737 8.135 -0.398 RESID 65 (I): N 119.744 119.744 118.513 1.231 RESID 65 (I): HA 4.012 4.012 4.137 -0.125 RESID 65 (I): CA 60.187 60.187 62.922 -2.735 RESID 65 (I): CB 35.588 35.588 38.756 -3.168 RESID 65 (I): H 8.010 8.010 7.919 0.091 RESID 66 (K): N 122.316 122.316 121.837 0.479 RESID 66 (K): HA 4.106 4.106 4.236 -0.130 RESID 66 (K): CA 54.657 54.657 55.385 -0.727 RESID 66 (K): CB 29.634 29.634 30.552 -0.918 RESID 66 (K): H 8.055 8.055 8.174 -0.119 RESID 67 (A): N 122.520 122.520 121.995 0.525 RESID 67 (A): HA 4.291 4.291 4.629 -0.338 RESID 67 (A): CA 50.463 50.463 51.631 -1.168 RESID 67 (A): CB 16.535 16.535 20.846 -4.311 RESID 67 (A): H 7.846 7.846 7.769 0.077 RESID 68 (G): N 106.371 106.371 111.375 -5.004 RESID 68 (G): CA 42.991 42.991 45.048 -2.057 RESID 68 (G): H 8.053 8.053 8.798 -0.745 RESID 69 (N): N 118.766 118.766 118.723 0.043 RESID 69 (N): HA 4.832 4.832 4.786 0.046 RESID 69 (N): CA 50.749 50.749 52.495 -1.746 RESID 69 (N): CB 36.737 36.737 41.923 -5.186 RESID 69 (N): H 8.166 8.166 7.906 0.260 RESID 70 (V): N 119.471 119.471 120.605 -1.134 RESID 70 (V): HA 4.265 4.265 4.139 0.126 RESID 70 (V): CA 59.765 59.765 63.516 -3.751 RESID 70 (V): CB 30.482 30.482 32.194 -1.712 RESID 70 (V): H 8.087 8.087 8.318 -0.231 N HA C CA CB H RESID 4 (G): 2.174 ----- ----- -1.340 ----- 0.689 RESID 5 (G): 0.041 ----- ----- -2.178 ----- -0.109 RESID 6 (K): -3.850 -0.108 ----- -2.119 -2.160 0.064 RESID 7 (S): -1.534 0.116 ----- -2.172 -2.679 -0.199 RESID 8 (R): ----- 0.046 ----- -2.727 -1.325 ----- RESID 9 (R): -0.266 -0.207 ----- -1.177 -3.170 0.419 RESID 10 (R): -0.211 -0.159 ----- -1.831 -1.798 -0.387 RESID 11 (R): -4.076 0.034 ----- -2.425 1.310 -0.338 RESID 12 (T): 11.432 -0.777 ----- 2.216 -4.789 0.490 RESID 13 (A): 2.036 0.256 ----- -4.698 -3.731 0.634 RESID 14 (F): 2.983 -0.232 ----- -0.048 -2.139 0.464 RESID 15 (T): 1.592 0.019 ----- -2.945 -3.170 0.941 RESID 16 (S): 0.034 0.510 ----- -1.459 -3.433 0.278 RESID 17 (E): 0.438 -0.037 ----- -1.374 -2.407 -0.085 RESID 18 (Q): 3.285 -0.528 ----- 1.256 2.439 0.022 RESID 19 (L): -2.169 -0.576 ----- 0.480 -3.358 0.688 RESID 20 (L): -2.675 0.125 ----- -3.343 -2.199 0.478 RESID 21 (E): 1.010 0.172 ----- -3.184 -1.195 -1.038 RESID 22 (L): 2.845 -0.384 ----- -1.567 -5.979 0.188 RESID 23 (E): 0.523 -0.060 ----- -2.190 -2.953 0.258 RESID 24 (K): -1.077 -0.006 ----- -1.790 ----- 0.188 RESID 25 (E): 0.788 0.199 ----- -2.814 -3.264 -0.142 RESID 26 (F): 4.759 0.145 ----- -1.264 1.821 1.201 RESID 27 (H): -2.140 -0.683 ----- -1.876 -4.476 0.337 RESID 28 (C): -2.379 0.211 ----- -6.674 10.855 -0.710 RESID 29 (K): 2.855 0.052 ----- -1.494 -0.781 1.281 RESID 30 (K): -5.222 -0.332 ----- -2.558 -2.155 -0.679 RESID 31 (Y): -0.650 -0.183 ----- -1.622 0.143 0.436 RESID 32 (L): -3.774 0.174 ----- -3.820 -0.232 -0.123 RESID 33 (S): -0.431 -0.571 ----- -2.850 -0.499 1.462 RESID 34 (L): -1.897 -0.109 ----- -1.917 -1.689 0.138 RESID 35 (T): -0.707 -0.099 ----- -3.012 -2.770 -0.103 RESID 36 (E): 1.991 -0.056 ----- -3.569 -1.264 -0.110 RESID 37 (R): -0.445 -0.396 ----- -1.199 -1.939 0.156 RESID 38 (S): -0.708 -0.393 ----- -0.844 2.425 -0.079 RESID 39 (Q): -0.998 0.407 ----- -2.264 -2.448 0.685 RESID 40 (I): 1.850 0.492 ----- -2.969 -1.367 0.848 RESID 41 (A): 1.740 -0.254 ----- -0.793 -3.145 0.011 RESID 42 (H): 4.575 -0.995 ----- -2.201 -6.148 0.438 RESID 43 (A): -1.457 -0.095 ----- -1.133 -3.689 0.204 RESID 44 (L): -2.841 0.070 ----- -3.465 -3.048 0.598 RESID 45 (K): 1.627 -0.343 ----- -1.294 -7.650 -0.180 RESID 46 (L): -1.126 0.481 ----- -4.850 2.701 0.838 RESID 47 (S): 3.352 0.160 ----- -2.232 -2.278 1.063 RESID 48 (E): -3.468 -0.310 ----- -0.924 -2.692 0.270 RESID 49 (V): -1.833 0.014 ----- -2.530 -1.619 -0.177 RESID 50 (Q): 0.980 0.177 ----- -1.280 -0.880 -0.103 RESID 51 (V): -1.713 0.031 ----- -0.866 -1.243 -0.480 RESID 52 (K): -0.882 -0.158 ----- -2.550 -2.097 0.580 RESID 53 (I): 2.866 -0.304 ----- -2.318 -3.030 0.987 RESID 54 (W): 0.729 0.514 ----- -1.367 -3.266 0.209 RESID 55 (F): 1.854 -0.258 ----- -0.592 -1.653 1.256 RESID 56 (Q): 0.614 -0.037 ----- -1.533 -3.180 0.024 RESID 57 (N): 2.698 0.179 ----- 0.272 -2.599 1.114 RESID 58 (R): 7.463 0.027 ----- -2.712 -3.560 0.947 RESID 59 (R): 5.747 ----- ----- ----- -0.939 0.987 RESID 60 (A): -0.778 -0.028 ----- -0.266 -3.518 -0.254 RESID 61 (K): -0.420 0.240 ----- -2.559 -1.213 -0.511 RESID 62 (W): 2.672 0.088 ----- -1.809 -1.799 0.839 RESID 63 (K): -2.921 -0.368 ----- -2.223 -1.846 -0.099 RESID 64 (R): 1.782 0.021 ----- -2.002 -1.808 -0.398 RESID 65 (I): 1.231 -0.125 ----- -2.735 -3.168 0.091 RESID 66 (K): 0.479 -0.130 ----- -0.727 -0.918 -0.119 RESID 67 (A): 0.525 -0.338 ----- -1.168 -4.311 0.077 RESID 68 (G): -5.004 ----- ----- -2.057 ----- -0.745 RESID 69 (N): 0.043 0.046 ----- -1.746 -5.186 0.260 RESID 70 (V): -1.134 0.126 ----- -3.751 -1.712 -0.231 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 66 Average Difference: -0.346 +/- 2.864 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 64 Average Difference: 0.068 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.370 ppm Count: 67 Average Difference: 1.951 +/- 1.355 ppm DATA CS_STAT_INFO CB RMS: 3.198 ppm Count: 64 Average Difference: 2.010 +/- 2.507 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 66 Average Difference: -0.238 +/- 0.548 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.320 0.179 RESID 3 (P): CA 61.077 61.077 62.743 -1.666 RESID 3 (P): CB 29.635 29.635 32.208 -2.573 RESID 4 (G): N 109.482 109.482 109.791 -0.309 RESID 4 (G): CA 42.963 42.963 45.049 -2.086 RESID 4 (G): H 8.521 8.521 8.774 -0.253 RESID 5 (G): N 108.605 108.605 110.902 -2.297 RESID 5 (G): CA 42.869 42.869 44.775 -1.906 RESID 5 (G): H 8.245 8.245 8.156 0.089 RESID 6 (K): N 120.900 120.900 124.783 -3.883 RESID 6 (K): HA 4.454 4.454 4.629 -0.175 RESID 6 (K): CA 53.594 53.594 55.684 -2.090 RESID 6 (K): CB 31.034 31.034 31.983 -0.949 RESID 6 (K): H 8.201 8.201 8.424 -0.223 RESID 7 (S): N 118.055 118.055 117.952 0.103 RESID 7 (S): HA 4.533 4.533 4.512 0.021 RESID 7 (S): CA 55.637 55.637 57.788 -2.151 RESID 7 (S): CB 61.343 61.343 64.381 -3.038 RESID 7 (S): H 8.425 8.425 8.471 -0.046 RESID 8 (R): HA 4.547 4.547 4.161 0.386 RESID 8 (R): CA 53.146 53.146 56.953 -3.807 RESID 8 (R): CB 29.317 29.317 30.029 -0.712 RESID 9 (R): N 124.954 124.954 125.416 -0.462 RESID 9 (R): HA 4.321 4.321 4.388 -0.067 RESID 9 (R): CA 54.049 54.049 55.002 -0.953 RESID 9 (R): CB 28.705 28.705 31.229 -2.524 RESID 9 (R): H 9.037 9.037 8.494 0.543 RESID 10 (R): N 122.493 122.493 124.728 -2.235 RESID 10 (R): HA 4.322 4.322 4.180 0.142 RESID 10 (R): CA 53.971 53.971 56.192 -2.221 RESID 10 (R): CB 28.386 28.386 29.989 -1.603 RESID 10 (R): H 8.350 8.350 8.666 -0.316 RESID 11 (R): N 123.361 123.361 123.859 -0.498 RESID 11 (R): HA 4.312 4.312 4.335 -0.023 RESID 11 (R): CA 53.146 53.146 56.510 -3.364 RESID 11 (R): CB 30.162 30.162 30.885 -0.723 RESID 11 (R): H 8.508 8.508 8.770 -0.262 RESID 12 (T): N 126.287 126.287 113.203 13.084 RESID 12 (T): HA 3.790 3.790 4.332 -0.542 RESID 12 (T): CA 62.948 62.948 60.966 1.982 RESID 12 (T): CB 66.854 66.854 71.142 -4.288 RESID 12 (T): H 8.068 8.068 7.297 0.771 RESID 13 (A): N 129.745 129.745 123.319 6.426 RESID 13 (A): HA 4.664 4.664 4.608 0.056 RESID 13 (A): CA 47.602 47.602 51.975 -4.373 RESID 13 (A): CB 16.412 16.412 18.907 -2.495 RESID 13 (A): H 8.317 8.317 7.999 0.318 RESID 14 (F): N 124.589 124.589 118.237 6.352 RESID 14 (F): HA 4.708 4.708 4.591 0.117 RESID 14 (F): CA 56.288 56.288 55.886 0.402 RESID 14 (F): CB 38.229 38.229 39.853 -1.624 RESID 14 (F): H 8.594 8.594 7.307 1.287 RESID 15 (T): N 113.746 113.746 109.111 4.635 RESID 15 (T): HA 4.575 4.575 4.686 -0.111 RESID 15 (T): CA 58.027 58.027 60.233 -2.206 RESID 15 (T): CB 68.256 68.256 71.730 -3.474 RESID 15 (T): H 9.053 9.053 8.122 0.931 RESID 16 (S): N 116.624 116.624 115.950 0.674 RESID 16 (S): HA 4.713 4.713 4.082 0.631 RESID 16 (S): CA 59.750 59.750 61.358 -1.608 RESID 16 (S): CB 59.639 59.639 62.792 -3.153 RESID 16 (S): H 9.092 9.092 8.658 0.434 RESID 17 (E): N 120.287 120.287 122.303 -2.016 RESID 17 (E): HA 4.081 4.081 4.178 -0.097 RESID 17 (E): CA 57.565 57.565 58.753 -1.188 RESID 17 (E): CB 26.998 26.998 29.320 -2.322 RESID 17 (E): H 8.560 8.560 8.432 0.128 RESID 18 (Q): N 118.169 118.169 116.244 1.925 RESID 18 (Q): HA 3.898 3.898 4.085 -0.187 RESID 18 (Q): CA 56.609 56.609 57.071 -0.462 RESID 18 (Q): CB 32.647 32.647 28.766 3.881 RESID 18 (Q): H 7.769 7.769 7.618 0.151 RESID 19 (L): N 116.929 116.929 117.111 -0.182 RESID 19 (L): HA 3.655 3.655 4.363 -0.708 RESID 19 (L): CA 55.390 55.390 54.209 1.181 RESID 19 (L): CB 39.414 39.414 42.986 -3.572 RESID 19 (L): H 8.227 8.227 7.339 0.888 RESID 20 (L): N 118.864 118.864 120.608 -1.744 RESID 20 (L): HA 4.034 4.034 4.067 -0.033 RESID 20 (L): CA 55.765 55.765 58.041 -2.276 RESID 20 (L): CB 39.758 39.758 42.025 -2.267 RESID 20 (L): H 8.037 8.037 7.414 0.623 RESID 21 (E): N 118.147 118.147 115.605 2.542 RESID 21 (E): HA 4.159 4.159 4.342 -0.183 RESID 21 (E): CA 56.062 56.062 58.097 -2.035 RESID 21 (E): CB 27.576 27.576 29.989 -2.413 RESID 21 (E): H 7.491 7.491 8.175 -0.684 RESID 22 (L): N 122.316 122.316 122.740 -0.424 RESID 22 (L): HA 3.534 3.534 3.797 -0.263 RESID 22 (L): CA 56.091 56.091 58.117 -2.026 RESID 22 (L): CB 35.557 35.557 41.511 -5.954 RESID 22 (L): H 8.254 8.254 7.967 0.287 RESID 23 (E): N 117.645 117.645 118.039 -0.394 RESID 23 (E): HA 4.319 4.319 4.153 0.166 RESID 23 (E): CA 56.627 56.627 59.649 -3.022 RESID 23 (E): CB 26.800 26.800 29.331 -2.531 RESID 23 (E): H 8.084 8.084 7.887 0.197 RESID 24 (K): N 120.989 120.989 119.605 1.384 RESID 24 (K): HA 4.088 4.088 4.045 0.043 RESID 24 (K): CA 57.392 57.392 59.303 -1.911 RESID 24 (K): H 7.884 7.884 8.169 -0.285 RESID 25 (E): N 119.686 119.686 119.408 0.278 RESID 25 (E): HA 4.325 4.325 4.111 0.214 RESID 25 (E): CA 56.529 56.529 59.257 -2.728 RESID 25 (E): CB 26.344 26.344 29.607 -3.263 RESID 25 (E): H 8.179 8.179 8.157 0.022 RESID 26 (F): N 121.229 121.229 118.167 3.062 RESID 26 (F): HA 4.769 4.769 4.585 0.184 RESID 26 (F): CA 57.746 57.746 59.315 -1.569 RESID 26 (F): CB 41.554 41.554 39.053 2.501 RESID 26 (F): H 8.896 8.896 8.153 0.743 RESID 27 (H): N 115.789 115.789 119.579 -3.790 RESID 27 (H): HA 4.069 4.069 4.359 -0.290 RESID 27 (H): CA 56.598 56.598 59.146 -2.548 RESID 27 (H): CB 27.235 27.235 29.936 -2.700 RESID 27 (H): H 8.110 8.110 7.699 0.410 RESID 28 (C): N 115.311 115.311 116.026 -0.715 RESID 28 (C): HA 4.553 4.553 4.224 0.329 RESID 28 (C): CA 54.270 54.270 60.359 -6.089 RESID 28 (C): CB 39.551 39.551 28.489 11.062 RESID 28 (C): H 7.470 7.470 7.930 -0.460 RESID 29 (K): N 122.013 122.013 118.302 3.711 RESID 29 (K): HA 4.412 4.412 4.248 0.164 RESID 29 (K): CA 53.840 53.840 54.741 -0.901 RESID 29 (K): CB 32.448 32.448 33.264 -0.816 RESID 29 (K): H 8.648 8.648 7.137 1.511 RESID 30 (K): N 117.519 117.519 122.932 -5.413 RESID 30 (K): HA 3.837 3.837 3.438 0.399 RESID 30 (K): CA 53.748 53.748 56.392 -2.644 RESID 30 (K): CB 30.195 30.195 32.234 -2.039 RESID 30 (K): H 7.887 7.887 8.452 -0.565 RESID 31 (Y): N 112.770 112.770 110.523 2.247 RESID 31 (Y): HA 4.591 4.591 4.970 -0.379 RESID 31 (Y): CA 53.415 53.415 54.392 -0.977 RESID 31 (Y): CB 39.905 39.905 39.657 0.247 RESID 31 (Y): H 7.368 7.368 6.691 0.677 RESID 32 (L): N 120.286 120.286 121.771 -1.485 RESID 32 (L): HA 4.766 4.766 4.604 0.162 RESID 32 (L): CA 50.290 50.290 54.068 -3.778 RESID 32 (L): CB 42.846 42.846 43.694 -0.848 RESID 32 (L): H 8.442 8.442 8.345 0.097 RESID 33 (S): N 120.490 120.490 124.386 -3.896 RESID 33 (S): HA 4.045 4.045 4.439 -0.394 RESID 33 (S): CA 54.957 54.957 59.005 -4.048 RESID 33 (S): CB 63.875 63.875 62.204 1.671 RESID 33 (S): H 9.439 9.439 9.161 0.278 RESID 34 (L): N 121.725 121.725 120.891 0.834 RESID 34 (L): HA 4.059 4.059 3.950 0.109 RESID 34 (L): CA 56.683 56.683 58.284 -1.601 RESID 34 (L): CB 38.920 38.920 40.010 -1.090 RESID 34 (L): H 8.886 8.886 8.541 0.345 RESID 35 (T): N 113.779 113.779 115.726 -1.947 RESID 35 (T): HA 4.047 4.047 4.030 0.017 RESID 35 (T): CA 63.322 63.322 65.884 -2.562 RESID 35 (T): CB 65.973 65.973 68.539 -2.566 RESID 35 (T): H 8.142 8.142 8.064 0.078 RESID 36 (E): N 122.728 122.728 119.778 2.950 RESID 36 (E): HA 4.036 4.036 4.016 0.020 RESID 36 (E): CA 56.454 56.454 59.386 -2.932 RESID 36 (E): CB 27.949 27.949 28.753 -0.805 RESID 36 (E): H 7.658 7.658 8.733 -1.075 RESID 37 (R): N 118.862 118.862 119.058 -0.196 RESID 37 (R): HA 3.842 3.842 4.089 -0.247 RESID 37 (R): CA 57.537 57.537 59.219 -1.682 RESID 37 (R): CB 28.496 28.496 30.421 -1.925 RESID 37 (R): H 8.762 8.762 7.935 0.827 RESID 38 (S): N 113.126 113.126 114.163 -1.037 RESID 38 (S): HA 4.039 4.039 4.156 -0.117 RESID 38 (S): CA 60.349 60.349 61.108 -0.759 RESID 38 (S): CB 65.383 65.383 62.254 3.129 RESID 38 (S): H 7.989 7.989 7.821 0.168 RESID 39 (Q): N 121.461 121.461 121.927 -0.466 RESID 39 (Q): HA 4.176 4.176 3.993 0.183 RESID 39 (Q): CA 56.766 56.766 58.770 -2.004 RESID 39 (Q): CB 25.985 25.985 28.633 -2.648 RESID 39 (Q): H 8.017 8.017 7.224 0.793 RESID 40 (I): N 121.303 121.303 119.723 1.580 RESID 40 (I): HA 3.943 3.943 3.664 0.279 RESID 40 (I): CA 62.170 62.170 64.112 -1.942 RESID 40 (I): CB 35.984 35.984 37.560 -1.576 RESID 40 (I): H 8.290 8.290 7.735 0.555 RESID 41 (A): N 121.610 121.610 120.586 1.024 RESID 41 (A): HA 3.757 3.757 3.998 -0.241 RESID 41 (A): CA 53.812 53.812 54.547 -0.735 RESID 41 (A): CB 15.288 15.288 18.328 -3.040 RESID 41 (A): H 8.201 8.201 7.417 0.784 RESID 42 (H): N 114.498 114.498 113.960 0.538 RESID 42 (H): HA 3.751 3.751 4.570 -0.819 RESID 42 (H): CA 53.713 53.713 55.875 -2.162 RESID 42 (H): CB 25.282 25.282 31.188 -5.906 RESID 42 (H): H 8.136 8.136 7.929 0.207 RESID 43 (A): N 121.763 121.763 122.046 -0.283 RESID 43 (A): HA 4.118 4.118 4.298 -0.180 RESID 43 (A): CA 52.521 52.521 54.107 -1.586 RESID 43 (A): CB 16.046 16.046 19.959 -3.913 RESID 43 (A): H 8.181 8.181 7.910 0.271 RESID 44 (L): N 114.063 114.063 119.000 -4.937 RESID 44 (L): HA 4.416 4.416 4.314 0.102 RESID 44 (L): CA 51.814 51.814 55.588 -3.774 RESID 44 (L): CB 40.181 40.181 43.550 -3.369 RESID 44 (L): H 8.016 8.016 7.717 0.299 RESID 45 (K): N 116.933 116.933 115.566 1.367 RESID 45 (K): HA 4.026 4.026 4.324 -0.298 RESID 45 (K): CA 54.887 54.887 56.347 -1.460 RESID 45 (K): CB 26.031 26.031 31.765 -5.734 RESID 45 (K): H 7.867 7.867 8.256 -0.389 RESID 46 (L): N 119.776 119.776 121.052 -1.276 RESID 46 (L): HA 4.937 4.937 4.624 0.313 RESID 46 (L): CA 49.983 49.983 54.276 -4.293 RESID 46 (L): CB 45.389 45.389 42.812 2.576 RESID 46 (L): H 8.517 8.517 7.762 0.755 RESID 47 (S): N 114.945 114.945 114.891 0.054 RESID 47 (S): HA 4.856 4.856 4.755 0.101 RESID 47 (S): CA 54.112 54.112 57.325 -3.213 RESID 47 (S): CB 62.635 62.635 65.354 -2.719 RESID 47 (S): H 9.225 9.225 8.403 0.822 RESID 48 (E): N 122.216 122.216 125.810 -3.594 RESID 48 (E): HA 3.778 3.778 3.953 -0.175 RESID 48 (E): CA 58.893 58.893 60.102 -1.209 RESID 48 (E): CB 27.002 27.002 29.299 -2.297 RESID 48 (E): H 9.278 9.278 9.055 0.223 RESID 49 (V): N 118.235 118.235 119.098 -0.863 RESID 49 (V): HA 3.854 3.854 3.849 0.005 RESID 49 (V): CA 63.808 63.808 65.909 -2.101 RESID 49 (V): CB 29.556 29.556 30.947 -1.391 RESID 49 (V): H 7.993 7.993 8.189 -0.196 RESID 50 (Q): N 119.879 119.879 118.090 1.789 RESID 50 (Q): HA 4.296 4.296 4.187 0.109 RESID 50 (Q): CA 57.495 57.495 58.330 -0.835 RESID 50 (Q): CB 27.381 27.381 28.936 -1.555 RESID 50 (Q): H 7.705 7.705 7.674 0.031 RESID 51 (V): N 117.905 117.905 120.572 -2.667 RESID 51 (V): HA 3.818 3.818 3.738 0.080 RESID 51 (V): CA 64.839 64.839 66.387 -1.548 RESID 51 (V): CB 29.968 29.968 31.433 -1.465 RESID 51 (V): H 7.629 7.629 8.230 -0.601 RESID 52 (K): N 120.669 120.669 118.130 2.539 RESID 52 (K): HA 4.168 4.168 4.241 -0.073 RESID 52 (K): CA 57.489 57.489 58.945 -1.456 RESID 52 (K): CB 30.473 30.473 32.446 -1.973 RESID 52 (K): H 8.802 8.802 8.190 0.612 RESID 53 (I): N 120.041 120.041 115.469 4.572 RESID 53 (I): HA 3.710 3.710 3.952 -0.242 RESID 53 (I): CA 61.549 61.549 62.150 -0.601 RESID 53 (I): CB 35.022 35.022 39.822 -4.800 RESID 53 (I): H 8.711 8.711 7.308 1.403 RESID 54 (W): N 123.292 123.292 123.348 -0.056 RESID 54 (W): HA 4.731 4.731 4.156 0.575 RESID 54 (W): CA 60.105 60.105 61.302 -1.197 RESID 54 (W): CB 26.108 26.108 29.828 -3.720 RESID 54 (W): H 8.467 8.467 7.515 0.952 RESID 55 (F): N 118.279 118.279 112.680 5.599 RESID 55 (F): HA 3.801 3.801 4.387 -0.586 RESID 55 (F): CA 61.097 61.097 58.618 2.479 RESID 55 (F): CB 36.812 36.812 38.783 -1.971 RESID 55 (F): H 8.923 8.923 7.192 1.731 RESID 56 (Q): N 117.830 117.830 121.719 -3.889 RESID 56 (Q): HA 4.036 4.036 3.954 0.082 RESID 56 (Q): CA 57.329 57.329 59.091 -1.762 RESID 56 (Q): CB 25.312 25.312 28.122 -2.810 RESID 56 (Q): H 7.994 7.994 7.847 0.147 RESID 57 (N): N 119.840 119.840 116.230 3.610 RESID 57 (N): HA 4.632 4.632 4.425 0.207 RESID 57 (N): CA 55.637 55.637 54.914 0.723 RESID 57 (N): CB 35.824 35.824 38.171 -2.347 RESID 57 (N): H 8.715 8.715 8.241 0.474 RESID 58 (R): N 125.366 125.366 117.514 7.852 RESID 58 (R): HA 3.656 3.656 4.318 -0.662 RESID 58 (R): CA 53.865 53.865 55.027 -1.162 RESID 58 (R): CB 25.436 25.436 31.022 -5.586 RESID 58 (R): H 8.806 8.806 7.816 0.990 RESID 59 (R): N 120.172 120.172 120.146 0.026 RESID 59 (R): CB 29.582 29.582 30.832 -1.250 RESID 59 (R): H 8.345 8.345 7.855 0.490 RESID 60 (A): N 122.418 122.418 121.577 0.841 RESID 60 (A): HA 4.420 4.420 4.351 0.069 RESID 60 (A): CA 53.005 53.005 53.749 -0.744 RESID 60 (A): CB 15.567 15.567 18.134 -2.567 RESID 60 (A): H 7.587 7.587 7.584 0.003 RESID 61 (K): N 119.912 119.912 119.728 0.184 RESID 61 (K): HA 4.003 4.003 3.823 0.180 RESID 61 (K): CA 57.164 57.164 59.312 -2.147 RESID 61 (K): CB 30.390 30.390 31.425 -1.035 RESID 61 (K): H 7.856 7.856 8.244 -0.388 RESID 62 (W): N 119.782 119.782 117.602 2.180 RESID 62 (W): HA 4.535 4.535 4.472 0.063 RESID 62 (W): CA 57.359 57.359 59.031 -1.672 RESID 62 (W): CB 27.020 27.020 29.052 -2.032 RESID 62 (W): H 8.265 8.265 7.647 0.618 RESID 63 (K): N 117.139 117.139 119.859 -2.720 RESID 63 (K): HA 3.713 3.713 4.012 -0.299 RESID 63 (K): CA 56.518 56.518 59.450 -2.932 RESID 63 (K): CB 30.224 30.224 31.987 -1.763 RESID 63 (K): H 8.262 8.262 8.256 0.006 RESID 64 (R): N 118.868 118.868 118.655 0.213 RESID 64 (R): HA 4.192 4.192 4.164 0.028 RESID 64 (R): CA 56.249 56.249 58.548 -2.299 RESID 64 (R): CB 28.227 28.227 29.617 -1.391 RESID 64 (R): H 7.737 7.737 8.564 -0.827 RESID 65 (I): N 119.744 119.744 116.157 3.587 RESID 65 (I): HA 4.012 4.012 4.053 -0.041 RESID 65 (I): CA 60.187 60.187 62.277 -2.090 RESID 65 (I): CB 35.588 35.588 38.412 -2.824 RESID 65 (I): H 8.010 8.010 7.363 0.647 RESID 66 (K): N 122.316 122.316 119.888 2.428 RESID 66 (K): HA 4.106 4.106 4.385 -0.279 RESID 66 (K): CA 54.657 54.657 55.384 -0.727 RESID 66 (K): CB 29.634 29.634 32.850 -3.216 RESID 66 (K): H 8.055 8.055 7.659 0.396 RESID 67 (A): N 122.520 122.520 122.440 0.080 RESID 67 (A): HA 4.291 4.291 4.615 -0.324 RESID 67 (A): CA 50.463 50.463 51.684 -1.220 RESID 67 (A): CB 16.535 16.535 19.451 -2.916 RESID 67 (A): H 7.846 7.846 7.812 0.034 RESID 68 (G): N 106.371 106.371 110.713 -4.342 RESID 68 (G): CA 42.991 42.991 44.954 -1.963 RESID 68 (G): H 8.053 8.053 8.154 -0.101 RESID 69 (N): N 118.766 118.766 119.433 -0.667 RESID 69 (N): HA 4.832 4.832 4.896 -0.064 RESID 69 (N): CA 50.749 50.749 52.370 -1.621 RESID 69 (N): CB 36.737 36.737 40.111 -3.374 RESID 69 (N): H 8.166 8.166 8.380 -0.214 RESID 70 (V): N 119.471 119.471 115.157 4.314 RESID 70 (V): HA 4.265 4.265 4.480 -0.215 RESID 70 (V): CA 59.765 59.765 61.245 -1.480 RESID 70 (V): CB 30.482 30.482 33.409 -2.927 RESID 70 (V): H 8.087 8.087 8.272 -0.185 N HA C CA CB H RESID 4 (G): -0.309 ----- ----- -2.086 ----- -0.253 RESID 5 (G): -2.297 ----- ----- -1.906 ----- 0.089 RESID 6 (K): -3.883 -0.175 ----- -2.090 -0.949 -0.223 RESID 7 (S): 0.103 0.021 ----- -2.151 -3.038 -0.046 RESID 8 (R): ----- 0.386 ----- -3.807 -0.712 ----- RESID 9 (R): -0.462 -0.067 ----- -0.953 -2.524 0.543 RESID 10 (R): -2.235 0.142 ----- -2.221 -1.603 -0.316 RESID 11 (R): -0.498 -0.023 ----- -3.364 -0.723 -0.262 RESID 12 (T): 13.084 -0.542 ----- 1.982 -4.288 0.771 RESID 13 (A): 6.426 0.056 ----- -4.373 -2.495 0.318 RESID 14 (F): 6.352 0.117 ----- 0.402 -1.624 1.287 RESID 15 (T): 4.635 -0.111 ----- -2.206 -3.474 0.931 RESID 16 (S): 0.674 0.631 ----- -1.608 -3.153 0.434 RESID 17 (E): -2.016 -0.097 ----- -1.188 -2.322 0.128 RESID 18 (Q): 1.925 -0.187 ----- -0.462 3.881 0.151 RESID 19 (L): -0.182 -0.708 ----- 1.181 -3.572 0.888 RESID 20 (L): -1.744 -0.033 ----- -2.276 -2.267 0.623 RESID 21 (E): 2.542 -0.183 ----- -2.035 -2.413 -0.684 RESID 22 (L): -0.424 -0.263 ----- -2.026 -5.954 0.287 RESID 23 (E): -0.394 0.166 ----- -3.022 -2.531 0.197 RESID 24 (K): 1.384 0.043 ----- -1.911 ----- -0.285 RESID 25 (E): 0.278 0.214 ----- -2.728 -3.263 0.022 RESID 26 (F): 3.062 0.184 ----- -1.569 2.501 0.743 RESID 27 (H): -3.790 -0.290 ----- -2.548 -2.700 0.410 RESID 28 (C): -0.715 0.329 ----- -6.089 11.062 -0.460 RESID 29 (K): 3.711 0.164 ----- -0.901 -0.816 1.511 RESID 30 (K): -5.413 0.399 ----- -2.644 -2.039 -0.565 RESID 31 (Y): 2.247 -0.379 ----- -0.977 0.247 0.677 RESID 32 (L): -1.485 0.162 ----- -3.778 -0.848 0.097 RESID 33 (S): -3.896 -0.394 ----- -4.048 1.671 0.278 RESID 34 (L): 0.834 0.109 ----- -1.601 -1.090 0.345 RESID 35 (T): -1.947 0.017 ----- -2.562 -2.566 0.078 RESID 36 (E): 2.950 0.020 ----- -2.932 -0.805 -1.075 RESID 37 (R): -0.196 -0.247 ----- -1.682 -1.925 0.827 RESID 38 (S): -1.037 -0.117 ----- -0.759 3.129 0.168 RESID 39 (Q): -0.466 0.183 ----- -2.004 -2.648 0.793 RESID 40 (I): 1.580 0.279 ----- -1.942 -1.576 0.555 RESID 41 (A): 1.024 -0.241 ----- -0.735 -3.040 0.784 RESID 42 (H): 0.538 -0.819 ----- -2.162 -5.906 0.207 RESID 43 (A): -0.283 -0.180 ----- -1.586 -3.913 0.271 RESID 44 (L): -4.937 0.102 ----- -3.774 -3.369 0.299 RESID 45 (K): 1.367 -0.298 ----- -1.460 -5.734 -0.389 RESID 46 (L): -1.276 0.313 ----- -4.293 2.576 0.755 RESID 47 (S): 0.054 0.101 ----- -3.213 -2.719 0.822 RESID 48 (E): -3.594 -0.175 ----- -1.209 -2.297 0.223 RESID 49 (V): -0.863 0.005 ----- -2.101 -1.391 -0.196 RESID 50 (Q): 1.789 0.109 ----- -0.835 -1.555 0.031 RESID 51 (V): -2.667 0.080 ----- -1.548 -1.465 -0.601 RESID 52 (K): 2.539 -0.073 ----- -1.456 -1.973 0.612 RESID 53 (I): 4.572 -0.242 ----- -0.601 -4.800 1.403 RESID 54 (W): -0.056 0.575 ----- -1.197 -3.720 0.952 RESID 55 (F): 5.599 -0.586 ----- 2.479 -1.971 1.731 RESID 56 (Q): -3.889 0.082 ----- -1.762 -2.810 0.147 RESID 57 (N): 3.610 0.207 ----- 0.723 -2.347 0.474 RESID 58 (R): 7.852 -0.662 ----- -1.162 -5.586 0.990 RESID 59 (R): 0.026 ----- ----- ----- -1.250 0.490 RESID 60 (A): 0.841 0.069 ----- -0.744 -2.567 0.003 RESID 61 (K): 0.184 0.180 ----- -2.147 -1.035 -0.388 RESID 62 (W): 2.180 0.063 ----- -1.672 -2.032 0.618 RESID 63 (K): -2.720 -0.299 ----- -2.932 -1.763 0.006 RESID 64 (R): 0.213 0.028 ----- -2.299 -1.391 -0.827 RESID 65 (I): 3.587 -0.041 ----- -2.090 -2.824 0.647 RESID 66 (K): 2.428 -0.279 ----- -0.727 -3.216 0.396 RESID 67 (A): 0.080 -0.324 ----- -1.220 -2.916 0.034 RESID 68 (G): -4.342 ----- ----- -1.963 ----- -0.101 RESID 69 (N): -0.667 -0.064 ----- -1.621 -3.374 -0.214 RESID 70 (V): 4.314 -0.215 ----- -1.480 -2.927 -0.185 DATA CS_STAT_INFO N RMS: 3.253 ppm Count: 66 Average Difference: -0.544 +/- 3.232 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 64 Average Difference: 0.041 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.275 ppm Count: 67 Average Difference: 1.811 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 3.143 ppm Count: 64 Average Difference: 1.896 +/- 2.527 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 66 Average Difference: -0.272 +/- 0.558 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.458 0.041 RESID 3 (P): CA 61.077 61.077 62.572 -1.495 RESID 3 (P): CB 29.635 29.635 32.695 -3.060 RESID 4 (G): N 109.482 109.482 110.488 -1.006 RESID 4 (G): CA 42.963 42.963 44.979 -2.016 RESID 4 (G): H 8.521 8.521 8.623 -0.102 RESID 5 (G): N 108.605 108.605 112.143 -3.538 RESID 5 (G): CA 42.869 42.869 45.367 -2.498 RESID 5 (G): H 8.245 8.245 8.253 -0.008 RESID 6 (K): N 120.900 120.900 122.107 -1.207 RESID 6 (K): HA 4.454 4.454 4.376 0.078 RESID 6 (K): CA 53.594 53.594 56.080 -2.486 RESID 6 (K): CB 31.034 31.034 33.276 -2.242 RESID 6 (K): H 8.201 8.201 8.223 -0.022 RESID 7 (S): N 118.055 118.055 116.224 1.831 RESID 7 (S): HA 4.533 4.533 4.465 0.068 RESID 7 (S): CA 55.637 55.637 57.921 -2.284 RESID 7 (S): CB 61.343 61.343 63.619 -2.276 RESID 7 (S): H 8.425 8.425 8.442 -0.017 RESID 8 (R): HA 4.547 4.547 4.503 0.044 RESID 8 (R): CA 53.146 53.146 56.143 -2.997 RESID 8 (R): CB 29.317 29.317 31.126 -1.809 RESID 9 (R): N 124.954 124.954 121.530 3.424 RESID 9 (R): HA 4.321 4.321 4.537 -0.216 RESID 9 (R): CA 54.049 54.049 55.402 -1.353 RESID 9 (R): CB 28.705 28.705 31.678 -2.973 RESID 9 (R): H 9.037 9.037 8.480 0.557 RESID 10 (R): N 122.493 122.493 125.032 -2.539 RESID 10 (R): HA 4.322 4.322 4.233 0.089 RESID 10 (R): CA 53.971 53.971 56.950 -2.979 RESID 10 (R): CB 28.386 28.386 29.820 -1.434 RESID 10 (R): H 8.350 8.350 8.822 -0.472 RESID 11 (R): N 123.361 123.361 124.171 -0.810 RESID 11 (R): HA 4.312 4.312 4.463 -0.151 RESID 11 (R): CA 53.146 53.146 55.694 -2.548 RESID 11 (R): CB 30.162 30.162 31.635 -1.473 RESID 11 (R): H 8.508 8.508 8.287 0.221 RESID 12 (T): N 126.287 126.287 115.173 11.114 RESID 12 (T): HA 3.790 3.790 4.394 -0.604 RESID 12 (T): CA 62.948 62.948 61.226 1.722 RESID 12 (T): CB 66.854 66.854 70.842 -3.988 RESID 12 (T): H 8.068 8.068 7.668 0.400 RESID 13 (A): N 129.745 129.745 130.308 -0.563 RESID 13 (A): HA 4.664 4.664 4.475 0.189 RESID 13 (A): CA 47.602 47.602 51.227 -3.626 RESID 13 (A): CB 16.412 16.412 18.327 -1.915 RESID 13 (A): H 8.317 8.317 8.275 0.042 RESID 14 (F): N 124.589 124.589 118.448 6.141 RESID 14 (F): HA 4.708 4.708 4.737 -0.029 RESID 14 (F): CA 56.288 56.288 55.382 0.906 RESID 14 (F): CB 38.229 38.229 41.908 -3.679 RESID 14 (F): H 8.594 8.594 7.326 1.268 RESID 15 (T): N 113.746 113.746 111.729 2.017 RESID 15 (T): HA 4.575 4.575 4.800 -0.225 RESID 15 (T): CA 58.027 58.027 59.875 -1.848 RESID 15 (T): CB 68.256 68.256 71.193 -2.937 RESID 15 (T): H 9.053 9.053 8.249 0.804 RESID 16 (S): N 116.624 116.624 115.408 1.216 RESID 16 (S): HA 4.713 4.713 4.303 0.410 RESID 16 (S): CA 59.750 59.750 60.423 -0.673 RESID 16 (S): CB 59.639 59.639 63.085 -3.446 RESID 16 (S): H 9.092 9.092 8.767 0.325 RESID 17 (E): N 120.287 120.287 120.270 0.017 RESID 17 (E): HA 4.081 4.081 4.242 -0.161 RESID 17 (E): CA 57.565 57.565 58.190 -0.625 RESID 17 (E): CB 26.998 26.998 30.014 -3.016 RESID 17 (E): H 8.560 8.560 7.865 0.695 RESID 18 (Q): N 118.169 118.169 120.203 -2.034 RESID 18 (Q): HA 3.898 3.898 4.037 -0.139 RESID 18 (Q): CA 56.609 56.609 58.527 -1.918 RESID 18 (Q): CB 32.647 32.647 28.941 3.707 RESID 18 (Q): H 7.769 7.769 7.642 0.127 RESID 19 (L): N 116.929 116.929 119.098 -2.169 RESID 19 (L): HA 3.655 3.655 3.993 -0.338 RESID 19 (L): CA 55.390 55.390 56.386 -0.996 RESID 19 (L): CB 39.414 39.414 41.800 -2.386 RESID 19 (L): H 8.227 8.227 8.181 0.046 RESID 20 (L): N 118.864 118.864 121.024 -2.160 RESID 20 (L): HA 4.034 4.034 3.908 0.126 RESID 20 (L): CA 55.765 55.765 58.451 -2.686 RESID 20 (L): CB 39.758 39.758 41.881 -2.123 RESID 20 (L): H 8.037 8.037 7.567 0.470 RESID 21 (E): N 118.147 118.147 118.182 -0.035 RESID 21 (E): HA 4.159 4.159 4.002 0.157 RESID 21 (E): CA 56.062 56.062 59.199 -3.137 RESID 21 (E): CB 27.576 27.576 28.961 -1.385 RESID 21 (E): H 7.491 7.491 7.984 -0.492 RESID 22 (L): N 122.316 122.316 120.829 1.487 RESID 22 (L): HA 3.534 3.534 3.813 -0.279 RESID 22 (L): CA 56.091 56.091 58.010 -1.919 RESID 22 (L): CB 35.557 35.557 41.713 -6.156 RESID 22 (L): H 8.254 8.254 7.893 0.361 RESID 23 (E): N 117.645 117.645 116.940 0.705 RESID 23 (E): HA 4.319 4.319 4.242 0.077 RESID 23 (E): CA 56.627 56.627 58.904 -2.277 RESID 23 (E): CB 26.800 26.800 29.660 -2.860 RESID 23 (E): H 8.084 8.084 8.103 -0.019 RESID 24 (K): N 120.989 120.989 120.505 0.484 RESID 24 (K): HA 4.088 4.088 4.125 -0.037 RESID 24 (K): CA 57.392 57.392 59.318 -1.926 RESID 24 (K): H 7.884 7.884 7.936 -0.052 RESID 25 (E): N 119.686 119.686 118.297 1.389 RESID 25 (E): HA 4.325 4.325 4.106 0.219 RESID 25 (E): CA 56.529 56.529 58.708 -2.179 RESID 25 (E): CB 26.344 26.344 28.840 -2.496 RESID 25 (E): H 8.179 8.179 8.350 -0.171 RESID 26 (F): N 121.229 121.229 121.257 -0.028 RESID 26 (F): HA 4.769 4.769 4.624 0.145 RESID 26 (F): CA 57.746 57.746 60.605 -2.859 RESID 26 (F): CB 41.554 41.554 39.096 2.458 RESID 26 (F): H 8.896 8.896 7.692 1.204 RESID 27 (H): N 115.789 115.789 117.491 -1.702 RESID 27 (H): HA 4.069 4.069 4.462 -0.393 RESID 27 (H): CA 56.598 56.598 58.534 -1.936 RESID 27 (H): CB 27.235 27.235 29.904 -2.669 RESID 27 (H): H 8.110 8.110 8.357 -0.247 RESID 28 (C): N 115.311 115.311 118.013 -2.702 RESID 28 (C): HA 4.553 4.553 4.269 0.284 RESID 28 (C): CA 54.270 54.270 59.573 -5.303 RESID 28 (C): CB 39.551 39.551 29.248 10.303 RESID 28 (C): H 7.470 7.470 7.734 -0.264 RESID 29 (K): N 122.013 122.013 114.718 7.295 RESID 29 (K): HA 4.412 4.412 4.332 0.080 RESID 29 (K): CA 53.840 53.840 55.490 -1.650 RESID 29 (K): CB 32.448 32.448 33.090 -0.642 RESID 29 (K): H 8.648 8.648 7.618 1.030 RESID 30 (K): N 117.519 117.519 119.420 -1.901 RESID 30 (K): HA 3.837 3.837 3.422 0.415 RESID 30 (K): CA 53.748 53.748 55.760 -2.012 RESID 30 (K): CB 30.195 30.195 33.317 -3.122 RESID 30 (K): H 7.887 7.887 8.009 -0.122 RESID 31 (Y): N 112.770 112.770 114.065 -1.295 RESID 31 (Y): HA 4.591 4.591 4.780 -0.189 RESID 31 (Y): CA 53.415 53.415 55.410 -1.995 RESID 31 (Y): CB 39.905 39.905 39.240 0.665 RESID 31 (Y): H 7.368 7.368 6.685 0.683 RESID 32 (L): N 120.286 120.286 120.964 -0.678 RESID 32 (L): HA 4.766 4.766 4.619 0.147 RESID 32 (L): CA 50.290 50.290 55.549 -5.259 RESID 32 (L): CB 42.846 42.846 43.730 -0.884 RESID 32 (L): H 8.442 8.442 8.136 0.306 RESID 33 (S): N 120.490 120.490 117.617 2.873 RESID 33 (S): HA 4.045 4.045 4.917 -0.872 RESID 33 (S): CA 54.957 54.957 57.388 -2.430 RESID 33 (S): CB 63.875 63.875 64.906 -1.031 RESID 33 (S): H 9.439 9.439 8.098 1.341 RESID 34 (L): N 121.725 121.725 120.102 1.623 RESID 34 (L): HA 4.059 4.059 3.965 0.094 RESID 34 (L): CA 56.683 56.683 57.626 -0.943 RESID 34 (L): CB 38.920 38.920 40.917 -1.997 RESID 34 (L): H 8.886 8.886 8.773 0.113 RESID 35 (T): N 113.779 113.779 112.446 1.333 RESID 35 (T): HA 4.047 4.047 4.394 -0.347 RESID 35 (T): CA 63.322 63.322 63.181 0.140 RESID 35 (T): CB 65.973 65.973 69.130 -3.157 RESID 35 (T): H 8.142 8.142 8.223 -0.081 RESID 36 (E): N 122.728 122.728 121.072 1.656 RESID 36 (E): HA 4.036 4.036 4.410 -0.374 RESID 36 (E): CA 56.454 56.454 57.821 -1.367 RESID 36 (E): CB 27.949 27.949 30.132 -2.183 RESID 36 (E): H 7.658 7.658 8.006 -0.348 RESID 37 (R): N 118.862 118.862 121.321 -2.459 RESID 37 (R): HA 3.842 3.842 4.123 -0.281 RESID 37 (R): CA 57.537 57.537 59.902 -2.365 RESID 37 (R): CB 28.496 28.496 30.164 -1.668 RESID 37 (R): H 8.762 8.762 8.394 0.368 RESID 38 (S): N 113.126 113.126 109.622 3.504 RESID 38 (S): HA 4.039 4.039 3.611 0.428 RESID 38 (S): CA 60.349 60.349 59.575 0.774 RESID 38 (S): CB 65.383 65.383 61.979 3.404 RESID 38 (S): H 7.989 7.989 8.426 -0.437 RESID 39 (Q): N 121.461 121.461 122.141 -0.680 RESID 39 (Q): HA 4.176 4.176 4.074 0.102 RESID 39 (Q): CA 56.766 56.766 58.353 -1.587 RESID 39 (Q): CB 25.985 25.985 28.835 -2.850 RESID 39 (Q): H 8.017 8.017 7.526 0.491 RESID 40 (I): N 121.303 121.303 120.833 0.470 RESID 40 (I): HA 3.943 3.943 3.684 0.259 RESID 40 (I): CA 62.170 62.170 64.323 -2.153 RESID 40 (I): CB 35.984 35.984 37.309 -1.325 RESID 40 (I): H 8.290 8.290 7.707 0.583 RESID 41 (A): N 121.610 121.610 121.565 0.045 RESID 41 (A): HA 3.757 3.757 3.974 -0.217 RESID 41 (A): CA 53.812 53.812 54.663 -0.851 RESID 41 (A): CB 15.288 15.288 18.237 -2.949 RESID 41 (A): H 8.201 8.201 7.889 0.312 RESID 42 (H): N 114.498 114.498 113.699 0.799 RESID 42 (H): HA 3.751 3.751 4.670 -0.919 RESID 42 (H): CA 53.713 53.713 55.154 -1.441 RESID 42 (H): CB 25.282 25.282 30.503 -5.221 RESID 42 (H): H 8.136 8.136 7.822 0.314 RESID 43 (A): N 121.763 121.763 122.261 -0.498 RESID 43 (A): HA 4.118 4.118 4.227 -0.109 RESID 43 (A): CA 52.521 52.521 54.194 -1.673 RESID 43 (A): CB 16.046 16.046 20.020 -3.974 RESID 43 (A): H 8.181 8.181 8.004 0.177 RESID 44 (L): N 114.063 114.063 118.621 -4.558 RESID 44 (L): HA 4.416 4.416 4.305 0.111 RESID 44 (L): CA 51.814 51.814 55.570 -3.756 RESID 44 (L): CB 40.181 40.181 43.527 -3.346 RESID 44 (L): H 8.016 8.016 7.597 0.419 RESID 45 (K): N 116.933 116.933 117.637 -0.704 RESID 45 (K): HA 4.026 4.026 4.556 -0.530 RESID 45 (K): CA 54.887 54.887 56.083 -1.196 RESID 45 (K): CB 26.031 26.031 31.989 -5.958 RESID 45 (K): H 7.867 7.867 8.203 -0.336 RESID 46 (L): N 119.776 119.776 120.024 -0.248 RESID 46 (L): HA 4.937 4.937 4.750 0.187 RESID 46 (L): CA 49.983 49.983 54.288 -4.305 RESID 46 (L): CB 45.389 45.389 43.978 1.411 RESID 46 (L): H 8.517 8.517 8.063 0.454 RESID 47 (S): N 114.945 114.945 113.649 1.296 RESID 47 (S): HA 4.856 4.856 4.766 0.090 RESID 47 (S): CA 54.112 54.112 57.404 -3.292 RESID 47 (S): CB 62.635 62.635 65.102 -2.467 RESID 47 (S): H 9.225 9.225 8.258 0.967 RESID 48 (E): N 122.216 122.216 126.042 -3.826 RESID 48 (E): HA 3.778 3.778 3.935 -0.157 RESID 48 (E): CA 58.893 58.893 60.022 -1.129 RESID 48 (E): CB 27.002 27.002 29.277 -2.275 RESID 48 (E): H 9.278 9.278 9.174 0.104 RESID 49 (V): N 118.235 118.235 119.601 -1.366 RESID 49 (V): HA 3.854 3.854 3.796 0.058 RESID 49 (V): CA 63.808 63.808 66.171 -2.364 RESID 49 (V): CB 29.556 29.556 30.974 -1.418 RESID 49 (V): H 7.993 7.993 8.068 -0.075 RESID 50 (Q): N 119.879 119.879 118.950 0.929 RESID 50 (Q): HA 4.296 4.296 4.073 0.223 RESID 50 (Q): CA 57.495 57.495 58.576 -1.081 RESID 50 (Q): CB 27.381 27.381 28.350 -0.969 RESID 50 (Q): H 7.705 7.705 7.661 0.044 RESID 51 (V): N 117.905 117.905 119.758 -1.853 RESID 51 (V): HA 3.818 3.818 3.625 0.193 RESID 51 (V): CA 64.839 64.839 65.958 -1.119 RESID 51 (V): CB 29.968 29.968 31.272 -1.304 RESID 51 (V): H 7.629 7.629 8.221 -0.592 RESID 52 (K): N 120.669 120.669 119.728 0.941 RESID 52 (K): HA 4.168 4.168 3.166 1.002 RESID 52 (K): CA 57.489 57.489 59.721 -2.232 RESID 52 (K): CB 30.473 30.473 32.269 -1.796 RESID 52 (K): H 8.802 8.802 7.469 1.333 RESID 53 (I): N 120.041 120.041 117.063 2.978 RESID 53 (I): HA 3.710 3.710 3.871 -0.161 RESID 53 (I): CA 61.549 61.549 64.049 -2.499 RESID 53 (I): CB 35.022 35.022 37.643 -2.621 RESID 53 (I): H 8.711 8.711 7.410 1.301 RESID 54 (W): N 123.292 123.292 122.732 0.560 RESID 54 (W): HA 4.731 4.731 4.284 0.447 RESID 54 (W): CA 60.105 60.105 61.889 -1.784 RESID 54 (W): CB 26.108 26.108 29.342 -3.234 RESID 54 (W): H 8.467 8.467 7.503 0.964 RESID 55 (F): N 118.279 118.279 116.711 1.568 RESID 55 (F): HA 3.801 3.801 4.224 -0.423 RESID 55 (F): CA 61.097 61.097 59.453 1.644 RESID 55 (F): CB 36.812 36.812 37.686 -0.874 RESID 55 (F): H 8.923 8.923 7.545 1.378 RESID 56 (Q): N 117.830 117.830 119.189 -1.359 RESID 56 (Q): HA 4.036 4.036 4.026 0.010 RESID 56 (Q): CA 57.329 57.329 59.264 -1.935 RESID 56 (Q): CB 25.312 25.312 28.520 -3.208 RESID 56 (Q): H 7.994 7.994 7.873 0.121 RESID 57 (N): N 119.840 119.840 117.133 2.707 RESID 57 (N): HA 4.632 4.632 4.322 0.310 RESID 57 (N): CA 55.637 55.637 55.792 -0.155 RESID 57 (N): CB 35.824 35.824 38.363 -2.539 RESID 57 (N): H 8.715 8.715 7.863 0.852 RESID 58 (R): N 125.366 125.366 118.502 6.864 RESID 58 (R): HA 3.656 3.656 3.913 -0.257 RESID 58 (R): CA 53.865 53.865 56.065 -2.200 RESID 58 (R): CB 25.436 25.436 29.308 -3.872 RESID 58 (R): H 8.806 8.806 7.407 1.399 RESID 59 (R): N 120.172 120.172 117.418 2.754 RESID 59 (R): CB 29.582 29.582 31.229 -1.647 RESID 59 (R): H 8.345 8.345 7.777 0.568 RESID 60 (A): N 122.418 122.418 121.378 1.040 RESID 60 (A): HA 4.420 4.420 4.419 0.001 RESID 60 (A): CA 53.005 53.005 53.154 -0.149 RESID 60 (A): CB 15.567 15.567 18.348 -2.781 RESID 60 (A): H 7.587 7.587 7.570 0.017 RESID 61 (K): N 119.912 119.912 120.352 -0.440 RESID 61 (K): HA 4.003 4.003 3.780 0.223 RESID 61 (K): CA 57.164 57.164 59.358 -2.194 RESID 61 (K): CB 30.390 30.390 31.739 -1.349 RESID 61 (K): H 7.856 7.856 7.292 0.564 RESID 62 (W): N 119.782 119.782 116.984 2.798 RESID 62 (W): HA 4.535 4.535 4.543 -0.008 RESID 62 (W): CA 57.359 57.359 58.751 -1.392 RESID 62 (W): CB 27.020 27.020 29.268 -2.248 RESID 62 (W): H 8.265 8.265 7.436 0.829 RESID 63 (K): N 117.139 117.139 119.941 -2.802 RESID 63 (K): HA 3.713 3.713 4.038 -0.325 RESID 63 (K): CA 56.518 56.518 59.452 -2.933 RESID 63 (K): CB 30.224 30.224 32.010 -1.786 RESID 63 (K): H 8.262 8.262 8.154 0.108 RESID 64 (R): N 118.868 118.868 116.476 2.392 RESID 64 (R): HA 4.192 4.192 4.106 0.086 RESID 64 (R): CA 56.249 56.249 58.358 -2.109 RESID 64 (R): CB 28.227 28.227 30.068 -1.841 RESID 64 (R): H 7.737 7.737 7.615 0.122 RESID 65 (I): N 119.744 119.744 116.970 2.774 RESID 65 (I): HA 4.012 4.012 4.209 -0.197 RESID 65 (I): CA 60.187 60.187 62.282 -2.095 RESID 65 (I): CB 35.588 35.588 38.778 -3.190 RESID 65 (I): H 8.010 8.010 7.861 0.149 RESID 66 (K): N 122.316 122.316 118.564 3.752 RESID 66 (K): HA 4.106 4.106 4.283 -0.177 RESID 66 (K): CA 54.657 54.657 56.379 -1.722 RESID 66 (K): CB 29.634 29.634 33.511 -3.877 RESID 66 (K): H 8.055 8.055 8.159 -0.104 RESID 67 (A): N 122.520 122.520 122.313 0.207 RESID 67 (A): HA 4.291 4.291 4.637 -0.346 RESID 67 (A): CA 50.463 50.463 51.282 -0.819 RESID 67 (A): CB 16.535 16.535 19.187 -2.652 RESID 67 (A): H 7.846 7.846 7.738 0.108 RESID 68 (G): N 106.371 106.371 109.216 -2.845 RESID 68 (G): CA 42.991 42.991 45.032 -2.041 RESID 68 (G): H 8.053 8.053 8.610 -0.557 RESID 69 (N): N 118.766 118.766 116.075 2.691 RESID 69 (N): HA 4.832 4.832 4.688 0.144 RESID 69 (N): CA 50.749 50.749 52.777 -2.028 RESID 69 (N): CB 36.737 36.737 40.662 -3.925 RESID 69 (N): H 8.166 8.166 8.197 -0.031 RESID 70 (V): N 119.471 119.471 121.974 -2.503 RESID 70 (V): HA 4.265 4.265 4.135 0.130 RESID 70 (V): CA 59.765 59.765 63.112 -3.347 RESID 70 (V): CB 30.482 30.482 32.266 -1.784 RESID 70 (V): H 8.087 8.087 8.352 -0.265 N HA C CA CB H RESID 4 (G): -1.006 ----- ----- -2.016 ----- -0.102 RESID 5 (G): -3.538 ----- ----- -2.498 ----- -0.008 RESID 6 (K): -1.207 0.078 ----- -2.486 -2.242 -0.022 RESID 7 (S): 1.831 0.068 ----- -2.284 -2.276 -0.017 RESID 8 (R): ----- 0.044 ----- -2.997 -1.809 ----- RESID 9 (R): 3.424 -0.216 ----- -1.353 -2.973 0.557 RESID 10 (R): -2.539 0.089 ----- -2.979 -1.434 -0.472 RESID 11 (R): -0.810 -0.151 ----- -2.548 -1.473 0.221 RESID 12 (T): 11.114 -0.604 ----- 1.722 -3.988 0.400 RESID 13 (A): -0.563 0.189 ----- -3.626 -1.915 0.042 RESID 14 (F): 6.141 -0.029 ----- 0.906 -3.679 1.268 RESID 15 (T): 2.017 -0.225 ----- -1.848 -2.937 0.804 RESID 16 (S): 1.216 0.410 ----- -0.673 -3.446 0.325 RESID 17 (E): 0.017 -0.161 ----- -0.625 -3.016 0.695 RESID 18 (Q): -2.034 -0.139 ----- -1.918 3.707 0.127 RESID 19 (L): -2.169 -0.338 ----- -0.996 -2.386 0.046 RESID 20 (L): -2.160 0.126 ----- -2.686 -2.123 0.470 RESID 21 (E): -0.035 0.157 ----- -3.137 -1.385 -0.492 RESID 22 (L): 1.487 -0.279 ----- -1.919 -6.156 0.361 RESID 23 (E): 0.705 0.077 ----- -2.277 -2.860 -0.019 RESID 24 (K): 0.484 -0.037 ----- -1.926 ----- -0.052 RESID 25 (E): 1.389 0.219 ----- -2.179 -2.496 -0.171 RESID 26 (F): -0.028 0.145 ----- -2.859 2.458 1.204 RESID 27 (H): -1.702 -0.393 ----- -1.936 -2.669 -0.247 RESID 28 (C): -2.702 0.284 ----- -5.303 10.303 -0.264 RESID 29 (K): 7.295 0.080 ----- -1.650 -0.642 1.030 RESID 30 (K): -1.901 0.415 ----- -2.012 -3.122 -0.122 RESID 31 (Y): -1.295 -0.189 ----- -1.995 0.665 0.683 RESID 32 (L): -0.678 0.147 ----- -5.259 -0.884 0.306 RESID 33 (S): 2.873 -0.872 ----- -2.430 -1.031 1.341 RESID 34 (L): 1.623 0.094 ----- -0.943 -1.997 0.113 RESID 35 (T): 1.333 -0.347 ----- 0.140 -3.157 -0.081 RESID 36 (E): 1.656 -0.374 ----- -1.367 -2.183 -0.348 RESID 37 (R): -2.459 -0.281 ----- -2.365 -1.668 0.368 RESID 38 (S): 3.504 0.428 ----- 0.774 3.404 -0.437 RESID 39 (Q): -0.680 0.102 ----- -1.587 -2.850 0.491 RESID 40 (I): 0.470 0.259 ----- -2.153 -1.325 0.583 RESID 41 (A): 0.045 -0.217 ----- -0.851 -2.949 0.312 RESID 42 (H): 0.799 -0.919 ----- -1.441 -5.221 0.314 RESID 43 (A): -0.498 -0.109 ----- -1.673 -3.974 0.177 RESID 44 (L): -4.558 0.111 ----- -3.756 -3.346 0.419 RESID 45 (K): -0.704 -0.530 ----- -1.196 -5.958 -0.336 RESID 46 (L): -0.248 0.187 ----- -4.305 1.411 0.454 RESID 47 (S): 1.296 0.090 ----- -3.292 -2.467 0.967 RESID 48 (E): -3.826 -0.157 ----- -1.129 -2.275 0.104 RESID 49 (V): -1.366 0.058 ----- -2.364 -1.418 -0.075 RESID 50 (Q): 0.929 0.223 ----- -1.081 -0.969 0.044 RESID 51 (V): -1.853 0.193 ----- -1.119 -1.304 -0.592 RESID 52 (K): 0.941 1.002 ----- -2.232 -1.796 1.333 RESID 53 (I): 2.978 -0.161 ----- -2.499 -2.621 1.301 RESID 54 (W): 0.560 0.447 ----- -1.784 -3.234 0.964 RESID 55 (F): 1.568 -0.423 ----- 1.644 -0.874 1.378 RESID 56 (Q): -1.359 0.010 ----- -1.935 -3.208 0.121 RESID 57 (N): 2.707 0.310 ----- -0.155 -2.539 0.852 RESID 58 (R): 6.864 -0.257 ----- -2.200 -3.872 1.399 RESID 59 (R): 2.754 ----- ----- ----- -1.647 0.568 RESID 60 (A): 1.040 0.001 ----- -0.149 -2.781 0.017 RESID 61 (K): -0.440 0.223 ----- -2.194 -1.349 0.564 RESID 62 (W): 2.798 -0.008 ----- -1.392 -2.248 0.829 RESID 63 (K): -2.802 -0.325 ----- -2.933 -1.786 0.108 RESID 64 (R): 2.392 0.086 ----- -2.109 -1.841 0.122 RESID 65 (I): 2.774 -0.197 ----- -2.095 -3.190 0.149 RESID 66 (K): 3.752 -0.177 ----- -1.722 -3.877 -0.104 RESID 67 (A): 0.207 -0.346 ----- -0.819 -2.652 0.108 RESID 68 (G): -2.845 ----- ----- -2.041 ----- -0.557 RESID 69 (N): 2.691 0.144 ----- -2.028 -3.925 -0.031 RESID 70 (V): -2.503 0.130 ----- -3.347 -1.784 -0.265 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 66 Average Difference: -0.533 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 64 Average Difference: 0.028 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.265 ppm Count: 67 Average Difference: 1.865 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 3.051 ppm Count: 64 Average Difference: 1.974 +/- 2.344 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 66 Average Difference: -0.291 +/- 0.519 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.339 0.160 RESID 3 (P): CA 61.077 61.077 63.330 -2.253 RESID 3 (P): CB 29.635 29.635 32.778 -3.143 RESID 4 (G): N 109.482 109.482 105.689 3.793 RESID 4 (G): CA 42.963 42.963 44.751 -1.788 RESID 4 (G): H 8.521 8.521 7.854 0.667 RESID 5 (G): N 108.605 108.605 108.813 -0.208 RESID 5 (G): CA 42.869 42.869 45.627 -2.757 RESID 5 (G): H 8.245 8.245 8.423 -0.178 RESID 6 (K): N 120.900 120.900 119.381 1.519 RESID 6 (K): HA 4.454 4.454 4.497 -0.043 RESID 6 (K): CA 53.594 53.594 54.784 -1.190 RESID 6 (K): CB 31.034 31.034 34.390 -3.356 RESID 6 (K): H 8.201 8.201 7.881 0.320 RESID 7 (S): N 118.055 118.055 118.760 -0.705 RESID 7 (S): HA 4.533 4.533 4.391 0.142 RESID 7 (S): CA 55.637 55.637 58.724 -3.087 RESID 7 (S): CB 61.343 61.343 62.977 -1.634 RESID 7 (S): H 8.425 8.425 8.563 -0.138 RESID 8 (R): HA 4.547 4.547 4.463 0.084 RESID 8 (R): CA 53.146 53.146 55.502 -2.356 RESID 8 (R): CB 29.317 29.317 31.240 -1.923 RESID 9 (R): N 124.954 124.954 121.359 3.595 RESID 9 (R): HA 4.321 4.321 4.473 -0.152 RESID 9 (R): CA 54.049 54.049 55.257 -1.208 RESID 9 (R): CB 28.705 28.705 31.685 -2.980 RESID 9 (R): H 9.037 9.037 8.526 0.511 RESID 10 (R): N 122.493 122.493 125.088 -2.595 RESID 10 (R): HA 4.322 4.322 4.267 0.055 RESID 10 (R): CA 53.971 53.971 56.526 -2.555 RESID 10 (R): CB 28.386 28.386 29.157 -0.771 RESID 10 (R): H 8.350 8.350 8.665 -0.315 RESID 11 (R): N 123.361 123.361 122.455 0.906 RESID 11 (R): HA 4.312 4.312 4.438 -0.126 RESID 11 (R): CA 53.146 53.146 55.876 -2.730 RESID 11 (R): CB 30.162 30.162 31.353 -1.191 RESID 11 (R): H 8.508 8.508 8.173 0.335 RESID 12 (T): N 126.287 126.287 114.495 11.792 RESID 12 (T): HA 3.790 3.790 4.396 -0.606 RESID 12 (T): CA 62.948 62.948 61.010 1.938 RESID 12 (T): CB 66.854 66.854 71.389 -4.535 RESID 12 (T): H 8.068 8.068 7.562 0.506 RESID 13 (A): N 129.745 129.745 127.306 2.439 RESID 13 (A): HA 4.664 4.664 4.596 0.068 RESID 13 (A): CA 47.602 47.602 51.055 -3.453 RESID 13 (A): CB 16.412 16.412 18.230 -1.818 RESID 13 (A): H 8.317 8.317 8.179 0.138 RESID 14 (F): N 124.589 124.589 118.282 6.307 RESID 14 (F): HA 4.708 4.708 4.745 -0.037 RESID 14 (F): CA 56.288 56.288 54.944 1.344 RESID 14 (F): CB 38.229 38.229 40.983 -2.753 RESID 14 (F): H 8.594 8.594 7.277 1.317 RESID 15 (T): N 113.746 113.746 110.900 2.846 RESID 15 (T): HA 4.575 4.575 4.722 -0.147 RESID 15 (T): CA 58.027 58.027 60.026 -1.999 RESID 15 (T): CB 68.256 68.256 71.083 -2.827 RESID 15 (T): H 9.053 9.053 8.069 0.984 RESID 16 (S): N 116.624 116.624 115.596 1.028 RESID 16 (S): HA 4.713 4.713 4.242 0.471 RESID 16 (S): CA 59.750 59.750 60.474 -0.724 RESID 16 (S): CB 59.639 59.639 63.171 -3.532 RESID 16 (S): H 9.092 9.092 8.610 0.482 RESID 17 (E): N 120.287 120.287 120.870 -0.583 RESID 17 (E): HA 4.081 4.081 4.066 0.015 RESID 17 (E): CA 57.565 57.565 58.876 -1.311 RESID 17 (E): CB 26.998 26.998 29.703 -2.705 RESID 17 (E): H 8.560 8.560 8.115 0.445 RESID 18 (Q): N 118.169 118.169 118.864 -0.695 RESID 18 (Q): HA 3.898 3.898 3.988 -0.090 RESID 18 (Q): CA 56.609 56.609 58.338 -1.729 RESID 18 (Q): CB 32.647 32.647 28.674 3.973 RESID 18 (Q): H 7.769 7.769 7.641 0.128 RESID 19 (L): N 116.929 116.929 118.454 -1.525 RESID 19 (L): HA 3.655 3.655 4.076 -0.421 RESID 19 (L): CA 55.390 55.390 55.173 0.217 RESID 19 (L): CB 39.414 39.414 40.431 -1.017 RESID 19 (L): H 8.227 8.227 7.487 0.740 RESID 20 (L): N 118.864 118.864 118.748 0.116 RESID 20 (L): HA 4.034 4.034 4.070 -0.036 RESID 20 (L): CA 55.765 55.765 57.831 -2.066 RESID 20 (L): CB 39.758 39.758 42.495 -2.737 RESID 20 (L): H 8.037 8.037 7.748 0.289 RESID 21 (E): N 118.147 118.147 118.116 0.031 RESID 21 (E): HA 4.159 4.159 4.018 0.141 RESID 21 (E): CA 56.062 56.062 59.113 -3.051 RESID 21 (E): CB 27.576 27.576 29.241 -1.665 RESID 21 (E): H 7.491 7.491 7.824 -0.333 RESID 22 (L): N 122.316 122.316 118.047 4.269 RESID 22 (L): HA 3.534 3.534 3.903 -0.369 RESID 22 (L): CA 56.091 56.091 56.965 -0.875 RESID 22 (L): CB 35.557 35.557 41.568 -6.011 RESID 22 (L): H 8.254 8.254 7.369 0.885 RESID 23 (E): N 117.645 117.645 116.683 0.962 RESID 23 (E): HA 4.319 4.319 4.391 -0.072 RESID 23 (E): CA 56.627 56.627 58.182 -1.555 RESID 23 (E): CB 26.800 26.800 29.904 -3.104 RESID 23 (E): H 8.084 8.084 7.492 0.592 RESID 24 (K): N 120.989 120.989 122.510 -1.521 RESID 24 (K): HA 4.088 4.088 4.152 -0.064 RESID 24 (K): CA 57.392 57.392 59.741 -2.349 RESID 24 (K): H 7.884 7.884 8.231 -0.347 RESID 25 (E): N 119.686 119.686 117.530 2.156 RESID 25 (E): HA 4.325 4.325 4.197 0.128 RESID 25 (E): CA 56.529 56.529 57.740 -1.211 RESID 25 (E): CB 26.344 26.344 29.458 -3.114 RESID 25 (E): H 8.179 8.179 8.325 -0.146 RESID 26 (F): N 121.229 121.229 114.362 6.867 RESID 26 (F): HA 4.769 4.769 4.926 -0.157 RESID 26 (F): CA 57.746 57.746 58.355 -0.609 RESID 26 (F): CB 41.554 41.554 40.561 0.993 RESID 26 (F): H 8.896 8.896 7.524 1.372 RESID 27 (H): N 115.789 115.789 120.092 -4.303 RESID 27 (H): HA 4.069 4.069 4.747 -0.678 RESID 27 (H): CA 56.598 56.598 58.431 -1.833 RESID 27 (H): CB 27.235 27.235 31.309 -4.074 RESID 27 (H): H 8.110 8.110 8.376 -0.266 RESID 28 (C): N 115.311 115.311 117.980 -2.669 RESID 28 (C): HA 4.553 4.553 4.074 0.479 RESID 28 (C): CA 54.270 54.270 60.214 -5.944 RESID 28 (C): CB 39.551 39.551 27.532 12.019 RESID 28 (C): H 7.470 7.470 7.970 -0.500 RESID 29 (K): N 122.013 122.013 115.284 6.729 RESID 29 (K): HA 4.412 4.412 4.289 0.123 RESID 29 (K): CA 53.840 53.840 55.191 -1.351 RESID 29 (K): CB 32.448 32.448 34.045 -1.597 RESID 29 (K): H 8.648 8.648 7.182 1.466 RESID 30 (K): N 117.519 117.519 119.134 -1.615 RESID 30 (K): HA 3.837 3.837 4.294 -0.457 RESID 30 (K): CA 53.748 53.748 55.797 -2.049 RESID 30 (K): CB 30.195 30.195 33.059 -2.864 RESID 30 (K): H 7.887 7.887 7.966 -0.079 RESID 31 (Y): N 112.770 112.770 114.577 -1.807 RESID 31 (Y): HA 4.591 4.591 4.529 0.062 RESID 31 (Y): CA 53.415 53.415 55.463 -2.048 RESID 31 (Y): CB 39.905 39.905 38.721 1.184 RESID 31 (Y): H 7.368 7.368 6.967 0.401 RESID 32 (L): N 120.286 120.286 125.901 -5.615 RESID 32 (L): HA 4.766 4.766 4.382 0.384 RESID 32 (L): CA 50.290 50.290 54.407 -4.117 RESID 32 (L): CB 42.846 42.846 41.732 1.114 RESID 32 (L): H 8.442 8.442 8.360 0.082 RESID 33 (S): N 120.490 120.490 121.588 -1.098 RESID 33 (S): HA 4.045 4.045 4.470 -0.425 RESID 33 (S): CA 54.957 54.957 58.217 -3.260 RESID 33 (S): CB 63.875 63.875 62.895 0.980 RESID 33 (S): H 9.439 9.439 8.679 0.760 RESID 34 (L): N 121.725 121.725 126.789 -5.064 RESID 34 (L): HA 4.059 4.059 3.940 0.119 RESID 34 (L): CA 56.683 56.683 58.357 -1.674 RESID 34 (L): CB 38.920 38.920 40.050 -1.130 RESID 34 (L): H 8.886 8.886 8.572 0.314 RESID 35 (T): N 113.779 113.779 115.297 -1.518 RESID 35 (T): HA 4.047 4.047 3.970 0.077 RESID 35 (T): CA 63.322 63.322 66.010 -2.688 RESID 35 (T): CB 65.973 65.973 68.670 -2.697 RESID 35 (T): H 8.142 8.142 8.117 0.025 RESID 36 (E): N 122.728 122.728 118.120 4.608 RESID 36 (E): HA 4.036 4.036 4.069 -0.033 RESID 36 (E): CA 56.454 56.454 58.896 -2.442 RESID 36 (E): CB 27.949 27.949 28.970 -1.021 RESID 36 (E): H 7.658 7.658 7.757 -0.099 RESID 37 (R): N 118.862 118.862 120.524 -1.662 RESID 37 (R): HA 3.842 3.842 4.300 -0.458 RESID 37 (R): CA 57.537 57.537 58.860 -1.323 RESID 37 (R): CB 28.496 28.496 30.417 -1.921 RESID 37 (R): H 8.762 8.762 7.960 0.802 RESID 38 (S): N 113.126 113.126 115.587 -2.461 RESID 38 (S): HA 4.039 4.039 4.390 -0.351 RESID 38 (S): CA 60.349 60.349 61.579 -1.230 RESID 38 (S): CB 65.383 65.383 62.650 2.733 RESID 38 (S): H 7.989 7.989 8.014 -0.025 RESID 39 (Q): N 121.461 121.461 121.251 0.210 RESID 39 (Q): HA 4.176 4.176 3.891 0.285 RESID 39 (Q): CA 56.766 56.766 59.109 -2.343 RESID 39 (Q): CB 25.985 25.985 28.608 -2.623 RESID 39 (Q): H 8.017 8.017 7.914 0.103 RESID 40 (I): N 121.303 121.303 119.317 1.986 RESID 40 (I): HA 3.943 3.943 3.574 0.369 RESID 40 (I): CA 62.170 62.170 63.939 -1.769 RESID 40 (I): CB 35.984 35.984 37.470 -1.486 RESID 40 (I): H 8.290 8.290 7.895 0.395 RESID 41 (A): N 121.610 121.610 119.444 2.166 RESID 41 (A): HA 3.757 3.757 4.017 -0.260 RESID 41 (A): CA 53.812 53.812 54.198 -0.386 RESID 41 (A): CB 15.288 15.288 18.034 -2.746 RESID 41 (A): H 8.201 8.201 7.636 0.565 RESID 42 (H): N 114.498 114.498 109.516 4.982 RESID 42 (H): HA 3.751 3.751 4.769 -1.018 RESID 42 (H): CA 53.713 53.713 55.624 -1.911 RESID 42 (H): CB 25.282 25.282 31.240 -5.958 RESID 42 (H): H 8.136 8.136 7.737 0.399 RESID 43 (A): N 121.763 121.763 122.730 -0.967 RESID 43 (A): HA 4.118 4.118 4.209 -0.091 RESID 43 (A): CA 52.521 52.521 53.587 -1.066 RESID 43 (A): CB 16.046 16.046 19.690 -3.644 RESID 43 (A): H 8.181 8.181 7.498 0.683 RESID 44 (L): N 114.063 114.063 118.009 -3.946 RESID 44 (L): HA 4.416 4.416 4.247 0.169 RESID 44 (L): CA 51.814 51.814 55.553 -3.740 RESID 44 (L): CB 40.181 40.181 43.778 -3.597 RESID 44 (L): H 8.016 8.016 7.604 0.412 RESID 45 (K): N 116.933 116.933 116.138 0.795 RESID 45 (K): HA 4.026 4.026 4.441 -0.415 RESID 45 (K): CA 54.887 54.887 56.366 -1.479 RESID 45 (K): CB 26.031 26.031 32.145 -6.114 RESID 45 (K): H 7.867 7.867 8.240 -0.373 RESID 46 (L): N 119.776 119.776 119.301 0.475 RESID 46 (L): HA 4.937 4.937 4.772 0.165 RESID 46 (L): CA 49.983 49.983 54.154 -4.171 RESID 46 (L): CB 45.389 45.389 44.816 0.573 RESID 46 (L): H 8.517 8.517 8.112 0.405 RESID 47 (S): N 114.945 114.945 113.212 1.733 RESID 47 (S): HA 4.856 4.856 4.827 0.029 RESID 47 (S): CA 54.112 54.112 56.057 -1.945 RESID 47 (S): CB 62.635 62.635 64.758 -2.123 RESID 47 (S): H 9.225 9.225 8.300 0.925 RESID 48 (E): N 122.216 122.216 128.168 -5.952 RESID 48 (E): HA 3.778 3.778 4.014 -0.236 RESID 48 (E): CA 58.893 58.893 59.898 -1.005 RESID 48 (E): CB 27.002 27.002 29.702 -2.700 RESID 48 (E): H 9.278 9.278 9.177 0.101 RESID 49 (V): N 118.235 118.235 119.439 -1.204 RESID 49 (V): HA 3.854 3.854 3.753 0.101 RESID 49 (V): CA 63.808 63.808 65.581 -1.773 RESID 49 (V): CB 29.556 29.556 31.808 -2.252 RESID 49 (V): H 7.993 7.993 7.899 0.094 RESID 50 (Q): N 119.879 119.879 117.800 2.079 RESID 50 (Q): HA 4.296 4.296 4.213 0.083 RESID 50 (Q): CA 57.495 57.495 58.143 -0.648 RESID 50 (Q): CB 27.381 27.381 28.880 -1.499 RESID 50 (Q): H 7.705 7.705 7.716 -0.011 RESID 51 (V): N 117.905 117.905 120.811 -2.906 RESID 51 (V): HA 3.818 3.818 3.646 0.172 RESID 51 (V): CA 64.839 64.839 66.338 -1.498 RESID 51 (V): CB 29.968 29.968 31.442 -1.474 RESID 51 (V): H 7.629 7.629 8.136 -0.507 RESID 52 (K): N 120.669 120.669 120.654 0.015 RESID 52 (K): HA 4.168 4.168 4.370 -0.202 RESID 52 (K): CA 57.489 57.489 59.605 -2.116 RESID 52 (K): CB 30.473 30.473 32.122 -1.649 RESID 52 (K): H 8.802 8.802 8.332 0.470 RESID 53 (I): N 120.041 120.041 118.847 1.194 RESID 53 (I): HA 3.710 3.710 4.012 -0.302 RESID 53 (I): CA 61.549 61.549 63.630 -2.081 RESID 53 (I): CB 35.022 35.022 37.842 -2.820 RESID 53 (I): H 8.711 8.711 7.428 1.283 RESID 54 (W): N 123.292 123.292 123.290 0.002 RESID 54 (W): HA 4.731 4.731 4.199 0.532 RESID 54 (W): CA 60.105 60.105 61.887 -1.782 RESID 54 (W): CB 26.108 26.108 29.172 -3.064 RESID 54 (W): H 8.467 8.467 7.888 0.579 RESID 55 (F): N 118.279 118.279 116.919 1.360 RESID 55 (F): HA 3.801 3.801 4.218 -0.417 RESID 55 (F): CA 61.097 61.097 60.783 0.314 RESID 55 (F): CB 36.812 36.812 37.989 -1.177 RESID 55 (F): H 8.923 8.923 7.309 1.614 RESID 56 (Q): N 117.830 117.830 118.374 -0.544 RESID 56 (Q): HA 4.036 4.036 4.090 -0.054 RESID 56 (Q): CA 57.329 57.329 59.203 -1.874 RESID 56 (Q): CB 25.312 25.312 28.421 -3.109 RESID 56 (Q): H 7.994 7.994 7.844 0.150 RESID 57 (N): N 119.840 119.840 117.482 2.358 RESID 57 (N): HA 4.632 4.632 4.543 0.089 RESID 57 (N): CA 55.637 55.637 56.031 -0.393 RESID 57 (N): CB 35.824 35.824 38.655 -2.831 RESID 57 (N): H 8.715 8.715 7.704 1.011 RESID 58 (R): N 125.366 125.366 120.033 5.333 RESID 58 (R): HA 3.656 3.656 4.000 -0.344 RESID 58 (R): CA 53.865 53.865 57.621 -3.756 RESID 58 (R): CB 25.436 25.436 29.688 -4.252 RESID 58 (R): H 8.806 8.806 8.109 0.697 RESID 59 (R): N 120.172 120.172 117.165 3.007 RESID 59 (R): CB 29.582 29.582 30.750 -1.168 RESID 59 (R): H 8.345 8.345 7.726 0.619 RESID 60 (A): N 122.418 122.418 121.896 0.522 RESID 60 (A): HA 4.420 4.420 4.496 -0.076 RESID 60 (A): CA 53.005 53.005 53.181 -0.176 RESID 60 (A): CB 15.567 15.567 18.934 -3.367 RESID 60 (A): H 7.587 7.587 7.825 -0.238 RESID 61 (K): N 119.912 119.912 119.844 0.068 RESID 61 (K): HA 4.003 4.003 3.785 0.218 RESID 61 (K): CA 57.164 57.164 59.587 -2.423 RESID 61 (K): CB 30.390 30.390 31.780 -1.390 RESID 61 (K): H 7.856 7.856 8.267 -0.411 RESID 62 (W): N 119.782 119.782 117.080 2.702 RESID 62 (W): HA 4.535 4.535 4.512 0.023 RESID 62 (W): CA 57.359 57.359 59.405 -2.046 RESID 62 (W): CB 27.020 27.020 29.015 -1.995 RESID 62 (W): H 8.265 8.265 7.504 0.761 RESID 63 (K): N 117.139 117.139 120.418 -3.279 RESID 63 (K): HA 3.713 3.713 4.014 -0.301 RESID 63 (K): CA 56.518 56.518 59.554 -3.036 RESID 63 (K): CB 30.224 30.224 32.155 -1.931 RESID 63 (K): H 8.262 8.262 8.281 -0.019 RESID 64 (R): N 118.868 118.868 116.797 2.071 RESID 64 (R): HA 4.192 4.192 4.136 0.056 RESID 64 (R): CA 56.249 56.249 58.288 -2.039 RESID 64 (R): CB 28.227 28.227 29.597 -1.370 RESID 64 (R): H 7.737 7.737 8.081 -0.344 RESID 65 (I): N 119.744 119.744 119.461 0.283 RESID 65 (I): HA 4.012 4.012 4.023 -0.011 RESID 65 (I): CA 60.187 60.187 63.293 -3.106 RESID 65 (I): CB 35.588 35.588 38.504 -2.916 RESID 65 (I): H 8.010 8.010 7.471 0.539 RESID 66 (K): N 122.316 122.316 121.822 0.494 RESID 66 (K): HA 4.106 4.106 4.265 -0.159 RESID 66 (K): CA 54.657 54.657 54.902 -0.245 RESID 66 (K): CB 29.634 29.634 30.595 -0.961 RESID 66 (K): H 8.055 8.055 8.271 -0.216 RESID 67 (A): N 122.520 122.520 122.144 0.376 RESID 67 (A): HA 4.291 4.291 4.492 -0.201 RESID 67 (A): CA 50.463 50.463 52.312 -1.849 RESID 67 (A): CB 16.535 16.535 19.069 -2.534 RESID 67 (A): H 7.846 7.846 7.580 0.266 RESID 68 (G): N 106.371 106.371 111.502 -5.131 RESID 68 (G): CA 42.991 42.991 44.773 -1.782 RESID 68 (G): H 8.053 8.053 8.307 -0.254 RESID 69 (N): N 118.766 118.766 118.779 -0.013 RESID 69 (N): HA 4.832 4.832 5.181 -0.349 RESID 69 (N): CA 50.749 50.749 52.938 -2.189 RESID 69 (N): CB 36.737 36.737 41.177 -4.440 RESID 69 (N): H 8.166 8.166 8.519 -0.353 RESID 70 (V): N 119.471 119.471 117.835 1.636 RESID 70 (V): HA 4.265 4.265 4.628 -0.363 RESID 70 (V): CA 59.765 59.765 61.544 -1.779 RESID 70 (V): CB 30.482 30.482 34.283 -3.801 RESID 70 (V): H 8.087 8.087 8.830 -0.743 N HA C CA CB H RESID 4 (G): 3.793 ----- ----- -1.788 ----- 0.667 RESID 5 (G): -0.208 ----- ----- -2.757 ----- -0.178 RESID 6 (K): 1.519 -0.043 ----- -1.190 -3.356 0.320 RESID 7 (S): -0.705 0.142 ----- -3.087 -1.634 -0.138 RESID 8 (R): ----- 0.084 ----- -2.356 -1.923 ----- RESID 9 (R): 3.595 -0.152 ----- -1.208 -2.980 0.511 RESID 10 (R): -2.595 0.055 ----- -2.555 -0.771 -0.315 RESID 11 (R): 0.906 -0.126 ----- -2.730 -1.191 0.335 RESID 12 (T): 11.792 -0.606 ----- 1.938 -4.535 0.506 RESID 13 (A): 2.439 0.068 ----- -3.453 -1.818 0.138 RESID 14 (F): 6.307 -0.037 ----- 1.344 -2.753 1.317 RESID 15 (T): 2.846 -0.147 ----- -1.999 -2.827 0.984 RESID 16 (S): 1.028 0.471 ----- -0.724 -3.532 0.482 RESID 17 (E): -0.583 0.015 ----- -1.311 -2.705 0.445 RESID 18 (Q): -0.695 -0.090 ----- -1.729 3.973 0.128 RESID 19 (L): -1.525 -0.421 ----- 0.217 -1.017 0.740 RESID 20 (L): 0.116 -0.036 ----- -2.066 -2.737 0.289 RESID 21 (E): 0.031 0.141 ----- -3.051 -1.665 -0.333 RESID 22 (L): 4.269 -0.369 ----- -0.875 -6.011 0.885 RESID 23 (E): 0.962 -0.072 ----- -1.555 -3.104 0.592 RESID 24 (K): -1.521 -0.064 ----- -2.349 ----- -0.347 RESID 25 (E): 2.156 0.128 ----- -1.211 -3.114 -0.146 RESID 26 (F): 6.867 -0.157 ----- -0.609 0.993 1.372 RESID 27 (H): -4.303 -0.678 ----- -1.833 -4.074 -0.266 RESID 28 (C): -2.669 0.479 ----- -5.944 12.019 -0.500 RESID 29 (K): 6.729 0.123 ----- -1.351 -1.597 1.466 RESID 30 (K): -1.615 -0.457 ----- -2.049 -2.864 -0.079 RESID 31 (Y): -1.807 0.062 ----- -2.048 1.184 0.401 RESID 32 (L): -5.615 0.384 ----- -4.117 1.114 0.082 RESID 33 (S): -1.098 -0.425 ----- -3.260 0.980 0.760 RESID 34 (L): -5.064 0.119 ----- -1.674 -1.130 0.314 RESID 35 (T): -1.518 0.077 ----- -2.688 -2.697 0.025 RESID 36 (E): 4.608 -0.033 ----- -2.442 -1.021 -0.099 RESID 37 (R): -1.662 -0.458 ----- -1.323 -1.921 0.802 RESID 38 (S): -2.461 -0.351 ----- -1.230 2.733 -0.025 RESID 39 (Q): 0.210 0.285 ----- -2.343 -2.623 0.103 RESID 40 (I): 1.986 0.369 ----- -1.769 -1.486 0.395 RESID 41 (A): 2.166 -0.260 ----- -0.386 -2.746 0.565 RESID 42 (H): 4.982 -1.018 ----- -1.911 -5.958 0.399 RESID 43 (A): -0.967 -0.091 ----- -1.066 -3.644 0.683 RESID 44 (L): -3.946 0.169 ----- -3.740 -3.597 0.412 RESID 45 (K): 0.795 -0.415 ----- -1.479 -6.114 -0.373 RESID 46 (L): 0.475 0.165 ----- -4.171 0.573 0.405 RESID 47 (S): 1.733 0.029 ----- -1.945 -2.123 0.925 RESID 48 (E): -5.952 -0.236 ----- -1.005 -2.700 0.101 RESID 49 (V): -1.204 0.101 ----- -1.773 -2.252 0.094 RESID 50 (Q): 2.079 0.083 ----- -0.648 -1.499 -0.011 RESID 51 (V): -2.906 0.172 ----- -1.498 -1.474 -0.507 RESID 52 (K): 0.015 -0.202 ----- -2.116 -1.649 0.470 RESID 53 (I): 1.194 -0.302 ----- -2.081 -2.820 1.283 RESID 54 (W): 0.002 0.532 ----- -1.782 -3.064 0.579 RESID 55 (F): 1.360 -0.417 ----- 0.314 -1.177 1.614 RESID 56 (Q): -0.544 -0.054 ----- -1.874 -3.109 0.150 RESID 57 (N): 2.358 0.089 ----- -0.393 -2.831 1.011 RESID 58 (R): 5.333 -0.344 ----- -3.756 -4.252 0.697 RESID 59 (R): 3.007 ----- ----- ----- -1.168 0.619 RESID 60 (A): 0.522 -0.076 ----- -0.176 -3.367 -0.238 RESID 61 (K): 0.068 0.218 ----- -2.423 -1.390 -0.411 RESID 62 (W): 2.702 0.023 ----- -2.046 -1.995 0.761 RESID 63 (K): -3.279 -0.301 ----- -3.036 -1.931 -0.019 RESID 64 (R): 2.071 0.056 ----- -2.039 -1.370 -0.344 RESID 65 (I): 0.283 -0.011 ----- -3.106 -2.916 0.539 RESID 66 (K): 0.494 -0.159 ----- -0.245 -0.961 -0.216 RESID 67 (A): 0.376 -0.201 ----- -1.849 -2.534 0.266 RESID 68 (G): -5.131 ----- ----- -1.782 ----- -0.254 RESID 69 (N): -0.013 -0.349 ----- -2.189 -4.440 -0.353 RESID 70 (V): 1.636 -0.363 ----- -1.779 -3.801 -0.743 DATA CS_STAT_INFO N RMS: 3.205 ppm Count: 66 Average Difference: -0.549 +/- 3.182 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 64 Average Difference: 0.074 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.218 ppm Count: 67 Average Difference: 1.842 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 3.177 ppm Count: 64 Average Difference: 1.930 +/- 2.544 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 66 Average Difference: -0.299 +/- 0.526 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.484 0.015 RESID 3 (P): CA 61.077 61.077 62.853 -1.776 RESID 3 (P): CB 29.635 29.635 32.806 -3.171 RESID 4 (G): N 109.482 109.482 106.393 3.089 RESID 4 (G): CA 42.963 42.963 44.451 -1.488 RESID 4 (G): H 8.521 8.521 8.146 0.375 RESID 5 (G): N 108.605 108.605 107.408 1.197 RESID 5 (G): CA 42.869 42.869 45.335 -2.466 RESID 5 (G): H 8.245 8.245 8.660 -0.415 RESID 6 (K): N 120.900 120.900 122.639 -1.739 RESID 6 (K): HA 4.454 4.454 4.508 -0.054 RESID 6 (K): CA 53.594 53.594 55.905 -2.311 RESID 6 (K): CB 31.034 31.034 34.615 -3.581 RESID 6 (K): H 8.201 8.201 8.111 0.090 RESID 7 (S): N 118.055 118.055 118.320 -0.265 RESID 7 (S): HA 4.533 4.533 4.653 -0.120 RESID 7 (S): CA 55.637 55.637 57.543 -1.906 RESID 7 (S): CB 61.343 61.343 64.779 -3.436 RESID 7 (S): H 8.425 8.425 8.498 -0.073 RESID 8 (R): HA 4.547 4.547 4.255 0.292 RESID 8 (R): CA 53.146 53.146 56.827 -3.681 RESID 8 (R): CB 29.317 29.317 30.043 -0.726 RESID 9 (R): N 124.954 124.954 123.908 1.046 RESID 9 (R): HA 4.321 4.321 4.447 -0.126 RESID 9 (R): CA 54.049 54.049 55.023 -0.974 RESID 9 (R): CB 28.705 28.705 33.734 -5.029 RESID 9 (R): H 9.037 9.037 8.333 0.704 RESID 10 (R): N 122.493 122.493 123.291 -0.798 RESID 10 (R): HA 4.322 4.322 4.198 0.124 RESID 10 (R): CA 53.971 53.971 57.131 -3.160 RESID 10 (R): CB 28.386 28.386 28.999 -0.613 RESID 10 (R): H 8.350 8.350 8.586 -0.236 RESID 11 (R): N 123.361 123.361 123.274 0.087 RESID 11 (R): HA 4.312 4.312 4.429 -0.117 RESID 11 (R): CA 53.146 53.146 55.777 -2.631 RESID 11 (R): CB 30.162 30.162 31.194 -1.032 RESID 11 (R): H 8.508 8.508 8.285 0.223 RESID 12 (T): N 126.287 126.287 117.741 8.546 RESID 12 (T): HA 3.790 3.790 4.003 -0.213 RESID 12 (T): CA 62.948 62.948 62.719 0.229 RESID 12 (T): CB 66.854 66.854 69.276 -2.422 RESID 12 (T): H 8.068 8.068 7.715 0.353 RESID 13 (A): N 129.745 129.745 131.105 -1.360 RESID 13 (A): HA 4.664 4.664 4.563 0.101 RESID 13 (A): CA 47.602 47.602 51.540 -3.938 RESID 13 (A): CB 16.412 16.412 19.606 -3.194 RESID 13 (A): H 8.317 8.317 7.835 0.482 RESID 14 (F): N 124.589 124.589 119.982 4.607 RESID 14 (F): HA 4.708 4.708 4.789 -0.081 RESID 14 (F): CA 56.288 56.288 55.797 0.491 RESID 14 (F): CB 38.229 38.229 40.252 -2.023 RESID 14 (F): H 8.594 8.594 7.896 0.698 RESID 15 (T): N 113.746 113.746 114.516 -0.770 RESID 15 (T): HA 4.575 4.575 4.604 -0.029 RESID 15 (T): CA 58.027 58.027 60.045 -2.018 RESID 15 (T): CB 68.256 68.256 71.036 -2.780 RESID 15 (T): H 9.053 9.053 8.172 0.881 RESID 16 (S): N 116.624 116.624 120.430 -3.806 RESID 16 (S): HA 4.713 4.713 4.305 0.408 RESID 16 (S): CA 59.750 59.750 60.661 -0.911 RESID 16 (S): CB 59.639 59.639 62.811 -3.172 RESID 16 (S): H 9.092 9.092 8.688 0.404 RESID 17 (E): N 120.287 120.287 120.366 -0.079 RESID 17 (E): HA 4.081 4.081 4.363 -0.282 RESID 17 (E): CA 57.565 57.565 57.566 -0.001 RESID 17 (E): CB 26.998 26.998 29.812 -2.814 RESID 17 (E): H 8.560 8.560 8.198 0.362 RESID 18 (Q): N 118.169 118.169 118.043 0.126 RESID 18 (Q): HA 3.898 3.898 4.378 -0.480 RESID 18 (Q): CA 56.609 56.609 56.682 -0.073 RESID 18 (Q): CB 32.647 32.647 30.022 2.625 RESID 18 (Q): H 7.769 7.769 7.717 0.052 RESID 19 (L): N 116.929 116.929 121.147 -4.218 RESID 19 (L): HA 3.655 3.655 3.886 -0.231 RESID 19 (L): CA 55.390 55.390 57.349 -1.960 RESID 19 (L): CB 39.414 39.414 41.600 -2.186 RESID 19 (L): H 8.227 8.227 8.310 -0.083 RESID 20 (L): N 118.864 118.864 119.132 -0.268 RESID 20 (L): HA 4.034 4.034 3.962 0.072 RESID 20 (L): CA 55.765 55.765 58.304 -2.539 RESID 20 (L): CB 39.758 39.758 40.549 -0.791 RESID 20 (L): H 8.037 8.037 8.037 0.000 RESID 21 (E): N 118.147 118.147 117.381 0.766 RESID 21 (E): HA 4.159 4.159 4.052 0.107 RESID 21 (E): CA 56.062 56.062 58.759 -2.697 RESID 21 (E): CB 27.576 27.576 29.121 -1.545 RESID 21 (E): H 7.491 7.491 8.119 -0.628 RESID 22 (L): N 122.316 122.316 121.657 0.659 RESID 22 (L): HA 3.534 3.534 3.772 -0.238 RESID 22 (L): CA 56.091 56.091 58.235 -2.144 RESID 22 (L): CB 35.557 35.557 41.548 -5.991 RESID 22 (L): H 8.254 8.254 7.216 1.038 RESID 23 (E): N 117.645 117.645 117.736 -0.091 RESID 23 (E): HA 4.319 4.319 4.140 0.179 RESID 23 (E): CA 56.627 56.627 59.208 -2.581 RESID 23 (E): CB 26.800 26.800 29.458 -2.658 RESID 23 (E): H 8.084 8.084 8.321 -0.237 RESID 24 (K): N 120.989 120.989 120.693 0.296 RESID 24 (K): HA 4.088 4.088 3.975 0.113 RESID 24 (K): CA 57.392 57.392 59.827 -2.435 RESID 24 (K): H 7.884 7.884 8.053 -0.169 RESID 25 (E): N 119.686 119.686 119.136 0.550 RESID 25 (E): HA 4.325 4.325 4.084 0.241 RESID 25 (E): CA 56.529 56.529 58.931 -2.402 RESID 25 (E): CB 26.344 26.344 29.259 -2.915 RESID 25 (E): H 8.179 8.179 7.659 0.520 RESID 26 (F): N 121.229 121.229 117.705 3.524 RESID 26 (F): HA 4.769 4.769 4.733 0.036 RESID 26 (F): CA 57.746 57.746 60.815 -3.069 RESID 26 (F): CB 41.554 41.554 39.053 2.501 RESID 26 (F): H 8.896 8.896 8.292 0.604 RESID 27 (H): N 115.789 115.789 117.782 -1.993 RESID 27 (H): HA 4.069 4.069 4.511 -0.442 RESID 27 (H): CA 56.598 56.598 58.906 -2.308 RESID 27 (H): CB 27.235 27.235 30.003 -2.768 RESID 27 (H): H 8.110 8.110 7.962 0.148 RESID 28 (C): N 115.311 115.311 115.128 0.183 RESID 28 (C): HA 4.553 4.553 4.528 0.025 RESID 28 (C): CA 54.270 54.270 59.512 -5.242 RESID 28 (C): CB 39.551 39.551 30.733 8.818 RESID 28 (C): H 7.470 7.470 7.744 -0.274 RESID 29 (K): N 122.013 122.013 120.178 1.835 RESID 29 (K): HA 4.412 4.412 4.296 0.116 RESID 29 (K): CA 53.840 53.840 54.878 -1.038 RESID 29 (K): CB 32.448 32.448 33.803 -1.355 RESID 29 (K): H 8.648 8.648 8.001 0.647 RESID 30 (K): N 117.519 117.519 121.525 -4.006 RESID 30 (K): HA 3.837 3.837 4.012 -0.175 RESID 30 (K): CA 53.748 53.748 57.026 -3.278 RESID 30 (K): CB 30.195 30.195 32.993 -2.798 RESID 30 (K): H 7.887 7.887 8.440 -0.553 RESID 31 (Y): N 112.770 112.770 112.773 -0.003 RESID 31 (Y): HA 4.591 4.591 4.537 0.054 RESID 31 (Y): CA 53.415 53.415 54.983 -1.567 RESID 31 (Y): CB 39.905 39.905 39.632 0.273 RESID 31 (Y): H 7.368 7.368 6.777 0.591 RESID 32 (L): N 120.286 120.286 124.612 -4.326 RESID 32 (L): HA 4.766 4.766 4.393 0.373 RESID 32 (L): CA 50.290 50.290 54.617 -4.327 RESID 32 (L): CB 42.846 42.846 42.282 0.564 RESID 32 (L): H 8.442 8.442 8.351 0.091 RESID 33 (S): N 120.490 120.490 122.262 -1.772 RESID 33 (S): HA 4.045 4.045 4.454 -0.409 RESID 33 (S): CA 54.957 54.957 58.173 -3.216 RESID 33 (S): CB 63.875 63.875 62.244 1.631 RESID 33 (S): H 9.439 9.439 8.816 0.623 RESID 34 (L): N 121.725 121.725 122.256 -0.531 RESID 34 (L): HA 4.059 4.059 3.906 0.153 RESID 34 (L): CA 56.683 56.683 58.145 -1.462 RESID 34 (L): CB 38.920 38.920 40.805 -1.885 RESID 34 (L): H 8.886 8.886 8.446 0.440 RESID 35 (T): N 113.779 113.779 115.701 -1.922 RESID 35 (T): HA 4.047 4.047 4.062 -0.015 RESID 35 (T): CA 63.322 63.322 66.035 -2.713 RESID 35 (T): CB 65.973 65.973 68.815 -2.842 RESID 35 (T): H 8.142 8.142 8.043 0.099 RESID 36 (E): N 122.728 122.728 118.548 4.180 RESID 36 (E): HA 4.036 4.036 4.301 -0.265 RESID 36 (E): CA 56.454 56.454 58.322 -1.868 RESID 36 (E): CB 27.949 27.949 29.409 -1.460 RESID 36 (E): H 7.658 7.658 8.196 -0.538 RESID 37 (R): N 118.862 118.862 120.537 -1.675 RESID 37 (R): HA 3.842 3.842 4.327 -0.485 RESID 37 (R): CA 57.537 57.537 58.638 -1.101 RESID 37 (R): CB 28.496 28.496 29.632 -1.136 RESID 37 (R): H 8.762 8.762 8.234 0.528 RESID 38 (S): N 113.126 113.126 113.227 -0.101 RESID 38 (S): HA 4.039 4.039 4.583 -0.544 RESID 38 (S): CA 60.349 60.349 58.453 1.896 RESID 38 (S): CB 65.383 65.383 62.191 3.192 RESID 38 (S): H 7.989 7.989 7.633 0.356 RESID 39 (Q): N 121.461 121.461 121.010 0.451 RESID 39 (Q): HA 4.176 4.176 4.257 -0.081 RESID 39 (Q): CA 56.766 56.766 57.712 -0.945 RESID 39 (Q): CB 25.985 25.985 28.864 -2.879 RESID 39 (Q): H 8.017 8.017 7.512 0.505 RESID 40 (I): N 121.303 121.303 121.192 0.111 RESID 40 (I): HA 3.943 3.943 3.634 0.309 RESID 40 (I): CA 62.170 62.170 64.790 -2.620 RESID 40 (I): CB 35.984 35.984 37.262 -1.278 RESID 40 (I): H 8.290 8.290 8.229 0.061 RESID 41 (A): N 121.610 121.610 119.919 1.691 RESID 41 (A): HA 3.757 3.757 4.113 -0.356 RESID 41 (A): CA 53.812 53.812 53.929 -0.117 RESID 41 (A): CB 15.288 15.288 18.623 -3.335 RESID 41 (A): H 8.201 8.201 7.639 0.562 RESID 42 (H): N 114.498 114.498 113.983 0.515 RESID 42 (H): HA 3.751 3.751 4.623 -0.872 RESID 42 (H): CA 53.713 53.713 55.104 -1.391 RESID 42 (H): CB 25.282 25.282 30.846 -5.564 RESID 42 (H): H 8.136 8.136 8.135 0.001 RESID 43 (A): N 121.763 121.763 121.597 0.166 RESID 43 (A): HA 4.118 4.118 4.533 -0.415 RESID 43 (A): CA 52.521 52.521 53.385 -0.864 RESID 43 (A): CB 16.046 16.046 20.791 -4.745 RESID 43 (A): H 8.181 8.181 7.986 0.195 RESID 44 (L): N 114.063 114.063 119.021 -4.958 RESID 44 (L): HA 4.416 4.416 4.393 0.023 RESID 44 (L): CA 51.814 51.814 55.654 -3.841 RESID 44 (L): CB 40.181 40.181 43.492 -3.311 RESID 44 (L): H 8.016 8.016 7.770 0.246 RESID 45 (K): N 116.933 116.933 116.822 0.111 RESID 45 (K): HA 4.026 4.026 4.428 -0.402 RESID 45 (K): CA 54.887 54.887 56.181 -1.294 RESID 45 (K): CB 26.031 26.031 32.121 -6.090 RESID 45 (K): H 7.867 7.867 8.142 -0.275 RESID 46 (L): N 119.776 119.776 120.885 -1.109 RESID 46 (L): HA 4.937 4.937 4.701 0.236 RESID 46 (L): CA 49.983 49.983 53.820 -3.837 RESID 46 (L): CB 45.389 45.389 43.948 1.441 RESID 46 (L): H 8.517 8.517 8.092 0.425 RESID 47 (S): N 114.945 114.945 119.139 -4.194 RESID 47 (S): HA 4.856 4.856 4.572 0.284 RESID 47 (S): CA 54.112 54.112 57.387 -3.275 RESID 47 (S): CB 62.635 62.635 64.296 -1.661 RESID 47 (S): H 9.225 9.225 8.724 0.501 RESID 48 (E): N 122.216 122.216 125.489 -3.273 RESID 48 (E): HA 3.778 3.778 3.950 -0.172 RESID 48 (E): CA 58.893 58.893 60.465 -1.572 RESID 48 (E): CB 27.002 27.002 29.326 -2.324 RESID 48 (E): H 9.278 9.278 9.097 0.181 RESID 49 (V): N 118.235 118.235 119.015 -0.780 RESID 49 (V): HA 3.854 3.854 3.824 0.030 RESID 49 (V): CA 63.808 63.808 66.172 -2.364 RESID 49 (V): CB 29.556 29.556 31.382 -1.826 RESID 49 (V): H 7.993 7.993 8.182 -0.189 RESID 50 (Q): N 119.879 119.879 118.372 1.507 RESID 50 (Q): HA 4.296 4.296 4.084 0.212 RESID 50 (Q): CA 57.495 57.495 58.339 -0.844 RESID 50 (Q): CB 27.381 27.381 28.513 -1.132 RESID 50 (Q): H 7.705 7.705 7.614 0.091 RESID 51 (V): N 117.905 117.905 120.649 -2.744 RESID 51 (V): HA 3.818 3.818 3.489 0.329 RESID 51 (V): CA 64.839 64.839 66.468 -1.629 RESID 51 (V): CB 29.968 29.968 31.306 -1.338 RESID 51 (V): H 7.629 7.629 8.436 -0.807 RESID 52 (K): N 120.669 120.669 119.992 0.677 RESID 52 (K): HA 4.168 4.168 4.295 -0.127 RESID 52 (K): CA 57.489 57.489 59.832 -2.343 RESID 52 (K): CB 30.473 30.473 32.489 -2.016 RESID 52 (K): H 8.802 8.802 7.999 0.803 RESID 53 (I): N 120.041 120.041 117.173 2.868 RESID 53 (I): HA 3.710 3.710 3.990 -0.280 RESID 53 (I): CA 61.549 61.549 63.984 -2.436 RESID 53 (I): CB 35.022 35.022 38.380 -3.358 RESID 53 (I): H 8.711 8.711 7.610 1.101 RESID 54 (W): N 123.292 123.292 124.184 -0.892 RESID 54 (W): HA 4.731 4.731 4.169 0.562 RESID 54 (W): CA 60.105 60.105 61.555 -1.450 RESID 54 (W): CB 26.108 26.108 29.152 -3.044 RESID 54 (W): H 8.467 8.467 7.744 0.723 RESID 55 (F): N 118.279 118.279 116.190 2.089 RESID 55 (F): HA 3.801 3.801 4.238 -0.437 RESID 55 (F): CA 61.097 61.097 59.770 1.327 RESID 55 (F): CB 36.812 36.812 37.847 -1.035 RESID 55 (F): H 8.923 8.923 7.527 1.396 RESID 56 (Q): N 117.830 117.830 119.492 -1.662 RESID 56 (Q): HA 4.036 4.036 4.084 -0.048 RESID 56 (Q): CA 57.329 57.329 58.681 -1.352 RESID 56 (Q): CB 25.312 25.312 28.390 -3.078 RESID 56 (Q): H 7.994 7.994 8.352 -0.358 RESID 57 (N): N 119.840 119.840 118.993 0.847 RESID 57 (N): HA 4.632 4.632 4.506 0.126 RESID 57 (N): CA 55.637 55.637 55.435 0.202 RESID 57 (N): CB 35.824 35.824 38.376 -2.552 RESID 57 (N): H 8.715 8.715 7.970 0.745 RESID 58 (R): N 125.366 125.366 119.932 5.434 RESID 58 (R): HA 3.656 3.656 3.856 -0.200 RESID 58 (R): CA 53.865 53.865 57.443 -3.578 RESID 58 (R): CB 25.436 25.436 29.132 -3.696 RESID 58 (R): H 8.806 8.806 7.383 1.423 RESID 59 (R): N 120.172 120.172 117.559 2.613 RESID 59 (R): CB 29.582 29.582 30.387 -0.805 RESID 59 (R): H 8.345 8.345 7.605 0.740 RESID 60 (A): N 122.418 122.418 122.349 0.069 RESID 60 (A): HA 4.420 4.420 4.232 0.188 RESID 60 (A): CA 53.005 53.005 53.928 -0.923 RESID 60 (A): CB 15.567 15.567 18.405 -2.838 RESID 60 (A): H 7.587 7.587 7.634 -0.047 RESID 61 (K): N 119.912 119.912 119.127 0.785 RESID 61 (K): HA 4.003 4.003 3.796 0.207 RESID 61 (K): CA 57.164 57.164 59.533 -2.369 RESID 61 (K): CB 30.390 30.390 31.811 -1.421 RESID 61 (K): H 7.856 7.856 8.238 -0.382 RESID 62 (W): N 119.782 119.782 116.949 2.833 RESID 62 (W): HA 4.535 4.535 4.589 -0.054 RESID 62 (W): CA 57.359 57.359 59.344 -1.985 RESID 62 (W): CB 27.020 27.020 28.854 -1.834 RESID 62 (W): H 8.265 8.265 7.480 0.785 RESID 63 (K): N 117.139 117.139 120.600 -3.461 RESID 63 (K): HA 3.713 3.713 4.122 -0.409 RESID 63 (K): CA 56.518 56.518 59.085 -2.567 RESID 63 (K): CB 30.224 30.224 31.758 -1.534 RESID 63 (K): H 8.262 8.262 7.649 0.613 RESID 64 (R): N 118.868 118.868 118.326 0.542 RESID 64 (R): HA 4.192 4.192 4.062 0.130 RESID 64 (R): CA 56.249 56.249 58.793 -2.544 RESID 64 (R): CB 28.227 28.227 30.067 -1.841 RESID 64 (R): H 7.737 7.737 8.152 -0.415 RESID 65 (I): N 119.744 119.744 119.911 -0.167 RESID 65 (I): HA 4.012 4.012 3.994 0.018 RESID 65 (I): CA 60.187 60.187 64.094 -3.907 RESID 65 (I): CB 35.588 35.588 38.334 -2.746 RESID 65 (I): H 8.010 8.010 7.448 0.562 RESID 66 (K): N 122.316 122.316 121.597 0.719 RESID 66 (K): HA 4.106 4.106 4.301 -0.195 RESID 66 (K): CA 54.657 54.657 54.673 -0.016 RESID 66 (K): CB 29.634 29.634 30.632 -0.998 RESID 66 (K): H 8.055 8.055 8.194 -0.139 RESID 67 (A): N 122.520 122.520 123.193 -0.673 RESID 67 (A): HA 4.291 4.291 4.453 -0.162 RESID 67 (A): CA 50.463 50.463 52.009 -1.546 RESID 67 (A): CB 16.535 16.535 18.690 -2.155 RESID 67 (A): H 7.846 7.846 7.819 0.027 RESID 68 (G): N 106.371 106.371 112.088 -5.717 RESID 68 (G): CA 42.991 42.991 44.935 -1.944 RESID 68 (G): H 8.053 8.053 8.689 -0.636 RESID 69 (N): N 118.766 118.766 119.639 -0.873 RESID 69 (N): HA 4.832 4.832 4.849 -0.017 RESID 69 (N): CA 50.749 50.749 53.140 -2.391 RESID 69 (N): CB 36.737 36.737 41.539 -4.802 RESID 69 (N): H 8.166 8.166 8.033 0.133 RESID 70 (V): N 119.471 119.471 121.093 -1.622 RESID 70 (V): HA 4.265 4.265 4.740 -0.475 RESID 70 (V): CA 59.765 59.765 61.328 -1.563 RESID 70 (V): CB 30.482 30.482 34.362 -3.880 RESID 70 (V): H 8.087 8.087 8.835 -0.748 N HA C CA CB H RESID 4 (G): 3.089 ----- ----- -1.488 ----- 0.375 RESID 5 (G): 1.197 ----- ----- -2.466 ----- -0.415 RESID 6 (K): -1.739 -0.054 ----- -2.311 -3.581 0.090 RESID 7 (S): -0.265 -0.120 ----- -1.906 -3.436 -0.073 RESID 8 (R): ----- 0.292 ----- -3.681 -0.726 ----- RESID 9 (R): 1.046 -0.126 ----- -0.974 -5.029 0.704 RESID 10 (R): -0.798 0.124 ----- -3.160 -0.613 -0.236 RESID 11 (R): 0.087 -0.117 ----- -2.631 -1.032 0.223 RESID 12 (T): 8.546 -0.213 ----- 0.229 -2.422 0.353 RESID 13 (A): -1.360 0.101 ----- -3.938 -3.194 0.482 RESID 14 (F): 4.607 -0.081 ----- 0.491 -2.023 0.698 RESID 15 (T): -0.770 -0.029 ----- -2.018 -2.780 0.881 RESID 16 (S): -3.806 0.408 ----- -0.911 -3.172 0.404 RESID 17 (E): -0.079 -0.282 ----- -0.001 -2.814 0.362 RESID 18 (Q): 0.126 -0.480 ----- -0.073 2.625 0.052 RESID 19 (L): -4.218 -0.231 ----- -1.960 -2.186 -0.083 RESID 20 (L): -0.268 0.072 ----- -2.539 -0.791 0.000 RESID 21 (E): 0.766 0.107 ----- -2.697 -1.545 -0.628 RESID 22 (L): 0.659 -0.238 ----- -2.144 -5.991 1.038 RESID 23 (E): -0.091 0.179 ----- -2.581 -2.658 -0.237 RESID 24 (K): 0.296 0.113 ----- -2.435 ----- -0.169 RESID 25 (E): 0.550 0.241 ----- -2.402 -2.915 0.520 RESID 26 (F): 3.524 0.036 ----- -3.069 2.501 0.604 RESID 27 (H): -1.993 -0.442 ----- -2.308 -2.768 0.148 RESID 28 (C): 0.183 0.025 ----- -5.242 8.818 -0.274 RESID 29 (K): 1.835 0.116 ----- -1.038 -1.355 0.647 RESID 30 (K): -4.006 -0.175 ----- -3.278 -2.798 -0.553 RESID 31 (Y): -0.003 0.054 ----- -1.567 0.273 0.591 RESID 32 (L): -4.326 0.373 ----- -4.327 0.564 0.091 RESID 33 (S): -1.772 -0.409 ----- -3.216 1.631 0.623 RESID 34 (L): -0.531 0.153 ----- -1.462 -1.885 0.440 RESID 35 (T): -1.922 -0.015 ----- -2.713 -2.842 0.099 RESID 36 (E): 4.180 -0.265 ----- -1.868 -1.460 -0.538 RESID 37 (R): -1.675 -0.485 ----- -1.101 -1.136 0.528 RESID 38 (S): -0.101 -0.544 ----- 1.896 3.192 0.356 RESID 39 (Q): 0.451 -0.081 ----- -0.945 -2.879 0.505 RESID 40 (I): 0.111 0.309 ----- -2.620 -1.278 0.061 RESID 41 (A): 1.691 -0.356 ----- -0.117 -3.335 0.562 RESID 42 (H): 0.515 -0.872 ----- -1.391 -5.564 0.001 RESID 43 (A): 0.166 -0.415 ----- -0.864 -4.745 0.195 RESID 44 (L): -4.958 0.023 ----- -3.841 -3.311 0.246 RESID 45 (K): 0.111 -0.402 ----- -1.294 -6.090 -0.275 RESID 46 (L): -1.109 0.236 ----- -3.837 1.441 0.425 RESID 47 (S): -4.194 0.284 ----- -3.275 -1.661 0.501 RESID 48 (E): -3.273 -0.172 ----- -1.572 -2.324 0.181 RESID 49 (V): -0.780 0.030 ----- -2.364 -1.826 -0.189 RESID 50 (Q): 1.507 0.212 ----- -0.844 -1.132 0.091 RESID 51 (V): -2.744 0.329 ----- -1.629 -1.338 -0.807 RESID 52 (K): 0.677 -0.127 ----- -2.343 -2.016 0.803 RESID 53 (I): 2.868 -0.280 ----- -2.436 -3.358 1.101 RESID 54 (W): -0.892 0.562 ----- -1.450 -3.044 0.723 RESID 55 (F): 2.089 -0.437 ----- 1.327 -1.035 1.396 RESID 56 (Q): -1.662 -0.048 ----- -1.352 -3.078 -0.358 RESID 57 (N): 0.847 0.126 ----- 0.202 -2.552 0.745 RESID 58 (R): 5.434 -0.200 ----- -3.578 -3.696 1.423 RESID 59 (R): 2.613 ----- ----- ----- -0.805 0.740 RESID 60 (A): 0.069 0.188 ----- -0.923 -2.838 -0.047 RESID 61 (K): 0.785 0.207 ----- -2.369 -1.421 -0.382 RESID 62 (W): 2.833 -0.054 ----- -1.985 -1.834 0.785 RESID 63 (K): -3.461 -0.409 ----- -2.567 -1.534 0.613 RESID 64 (R): 0.542 0.130 ----- -2.544 -1.841 -0.415 RESID 65 (I): -0.167 0.018 ----- -3.907 -2.746 0.562 RESID 66 (K): 0.719 -0.195 ----- -0.016 -0.998 -0.139 RESID 67 (A): -0.673 -0.162 ----- -1.546 -2.155 0.027 RESID 68 (G): -5.717 ----- ----- -1.944 ----- -0.636 RESID 69 (N): -0.873 -0.017 ----- -2.391 -4.802 0.133 RESID 70 (V): -1.622 -0.475 ----- -1.563 -3.880 -0.748 DATA CS_STAT_INFO N RMS: 2.486 ppm Count: 66 Average Difference: 0.108 +/- 2.503 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 64 Average Difference: 0.062 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.328 ppm Count: 67 Average Difference: 1.920 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 2.982 ppm Count: 64 Average Difference: 1.912 +/- 2.307 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 66 Average Difference: -0.226 +/- 0.500 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.317 0.182 RESID 3 (P): CA 61.077 61.077 63.123 -2.046 RESID 3 (P): CB 29.635 29.635 32.474 -2.839 RESID 4 (G): N 109.482 109.482 109.704 -0.222 RESID 4 (G): CA 42.963 42.963 44.818 -1.855 RESID 4 (G): H 8.521 8.521 8.060 0.461 RESID 5 (G): N 108.605 108.605 106.921 1.684 RESID 5 (G): CA 42.869 42.869 44.577 -1.708 RESID 5 (G): H 8.245 8.245 8.373 -0.128 RESID 6 (K): N 120.900 120.900 119.476 1.424 RESID 6 (K): HA 4.454 4.454 4.738 -0.284 RESID 6 (K): CA 53.594 53.594 55.745 -2.151 RESID 6 (K): CB 31.034 31.034 33.733 -2.699 RESID 6 (K): H 8.201 8.201 8.308 -0.107 RESID 7 (S): N 118.055 118.055 117.383 0.672 RESID 7 (S): HA 4.533 4.533 4.952 -0.419 RESID 7 (S): CA 55.637 55.637 57.412 -1.775 RESID 7 (S): CB 61.343 61.343 64.815 -3.472 RESID 7 (S): H 8.425 8.425 8.456 -0.031 RESID 8 (R): HA 4.547 4.547 4.501 0.046 RESID 8 (R): CA 53.146 53.146 55.429 -2.283 RESID 8 (R): CB 29.317 29.317 31.686 -2.369 RESID 9 (R): N 124.954 124.954 121.404 3.550 RESID 9 (R): HA 4.321 4.321 4.486 -0.165 RESID 9 (R): CA 54.049 54.049 55.424 -1.375 RESID 9 (R): CB 28.705 28.705 31.148 -2.443 RESID 9 (R): H 9.037 9.037 8.558 0.479 RESID 10 (R): N 122.493 122.493 125.008 -2.515 RESID 10 (R): HA 4.322 4.322 4.275 0.047 RESID 10 (R): CA 53.971 53.971 56.577 -2.606 RESID 10 (R): CB 28.386 28.386 29.040 -0.654 RESID 10 (R): H 8.350 8.350 8.783 -0.433 RESID 11 (R): N 123.361 123.361 121.230 2.131 RESID 11 (R): HA 4.312 4.312 4.463 -0.151 RESID 11 (R): CA 53.146 53.146 55.774 -2.628 RESID 11 (R): CB 30.162 30.162 30.861 -0.699 RESID 11 (R): H 8.508 8.508 8.041 0.467 RESID 12 (T): N 126.287 126.287 113.134 13.153 RESID 12 (T): HA 3.790 3.790 4.640 -0.850 RESID 12 (T): CA 62.948 62.948 61.401 1.547 RESID 12 (T): CB 66.854 66.854 69.998 -3.144 RESID 12 (T): H 8.068 8.068 7.449 0.619 RESID 13 (A): N 129.745 129.745 124.085 5.660 RESID 13 (A): HA 4.664 4.664 4.575 0.089 RESID 13 (A): CA 47.602 47.602 52.320 -4.718 RESID 13 (A): CB 16.412 16.412 18.986 -2.574 RESID 13 (A): H 8.317 8.317 8.056 0.261 RESID 14 (F): N 124.589 124.589 119.765 4.824 RESID 14 (F): HA 4.708 4.708 4.859 -0.151 RESID 14 (F): CA 56.288 56.288 56.959 -0.672 RESID 14 (F): CB 38.229 38.229 40.073 -1.844 RESID 14 (F): H 8.594 8.594 7.779 0.815 RESID 15 (T): N 113.746 113.746 112.761 0.985 RESID 15 (T): HA 4.575 4.575 4.561 0.014 RESID 15 (T): CA 58.027 58.027 60.253 -2.226 RESID 15 (T): CB 68.256 68.256 71.169 -2.913 RESID 15 (T): H 9.053 9.053 8.774 0.279 RESID 16 (S): N 116.624 116.624 118.064 -1.440 RESID 16 (S): HA 4.713 4.713 4.132 0.581 RESID 16 (S): CA 59.750 59.750 61.333 -1.583 RESID 16 (S): CB 59.639 59.639 63.278 -3.639 RESID 16 (S): H 9.092 9.092 8.754 0.338 RESID 17 (E): N 120.287 120.287 118.531 1.756 RESID 17 (E): HA 4.081 4.081 4.093 -0.012 RESID 17 (E): CA 57.565 57.565 58.972 -1.407 RESID 17 (E): CB 26.998 26.998 29.554 -2.556 RESID 17 (E): H 8.560 8.560 8.625 -0.065 RESID 18 (Q): N 118.169 118.169 118.217 -0.048 RESID 18 (Q): HA 3.898 3.898 4.137 -0.239 RESID 18 (Q): CA 56.609 56.609 57.692 -1.083 RESID 18 (Q): CB 32.647 32.647 28.568 4.079 RESID 18 (Q): H 7.769 7.769 7.712 0.057 RESID 19 (L): N 116.929 116.929 120.070 -3.141 RESID 19 (L): HA 3.655 3.655 3.961 -0.306 RESID 19 (L): CA 55.390 55.390 56.741 -1.351 RESID 19 (L): CB 39.414 39.414 41.432 -2.018 RESID 19 (L): H 8.227 8.227 7.579 0.648 RESID 20 (L): N 118.864 118.864 120.240 -1.376 RESID 20 (L): HA 4.034 4.034 3.904 0.130 RESID 20 (L): CA 55.765 55.765 58.546 -2.781 RESID 20 (L): CB 39.758 39.758 41.434 -1.675 RESID 20 (L): H 8.037 8.037 7.306 0.731 RESID 21 (E): N 118.147 118.147 118.068 0.079 RESID 21 (E): HA 4.159 4.159 3.999 0.160 RESID 21 (E): CA 56.062 56.062 59.274 -3.212 RESID 21 (E): CB 27.576 27.576 28.945 -1.369 RESID 21 (E): H 7.491 7.491 8.115 -0.624 RESID 22 (L): N 122.316 122.316 120.535 1.781 RESID 22 (L): HA 3.534 3.534 3.689 -0.155 RESID 22 (L): CA 56.091 56.091 57.930 -1.839 RESID 22 (L): CB 35.557 35.557 41.391 -5.834 RESID 22 (L): H 8.254 8.254 7.412 0.842 RESID 23 (E): N 117.645 117.645 118.305 -0.660 RESID 23 (E): HA 4.319 4.319 4.116 0.203 RESID 23 (E): CA 56.627 56.627 59.582 -2.955 RESID 23 (E): CB 26.800 26.800 29.510 -2.710 RESID 23 (E): H 8.084 8.084 8.224 -0.140 RESID 24 (K): N 120.989 120.989 120.028 0.961 RESID 24 (K): HA 4.088 4.088 3.874 0.214 RESID 24 (K): CA 57.392 57.392 59.765 -2.373 RESID 24 (K): H 7.884 7.884 8.189 -0.305 RESID 25 (E): N 119.686 119.686 118.384 1.302 RESID 25 (E): HA 4.325 4.325 4.169 0.156 RESID 25 (E): CA 56.529 56.529 59.233 -2.704 RESID 25 (E): CB 26.344 26.344 29.752 -3.408 RESID 25 (E): H 8.179 8.179 7.560 0.619 RESID 26 (F): N 121.229 121.229 119.524 1.705 RESID 26 (F): HA 4.769 4.769 4.620 0.149 RESID 26 (F): CA 57.746 57.746 60.273 -2.527 RESID 26 (F): CB 41.554 41.554 39.090 2.464 RESID 26 (F): H 8.896 8.896 8.120 0.776 RESID 27 (H): N 115.789 115.789 118.914 -3.125 RESID 27 (H): HA 4.069 4.069 4.179 -0.110 RESID 27 (H): CA 56.598 56.598 59.912 -3.314 RESID 27 (H): CB 27.235 27.235 30.455 -3.220 RESID 27 (H): H 8.110 8.110 8.336 -0.226 RESID 28 (C): N 115.311 115.311 116.458 -1.147 RESID 28 (C): HA 4.553 4.553 4.080 0.473 RESID 28 (C): CA 54.270 54.270 62.093 -7.823 RESID 28 (C): CB 39.551 39.551 29.049 10.502 RESID 28 (C): H 7.470 7.470 7.837 -0.367 RESID 29 (K): N 122.013 122.013 118.942 3.071 RESID 29 (K): HA 4.412 4.412 4.133 0.279 RESID 29 (K): CA 53.840 53.840 54.444 -0.605 RESID 29 (K): CB 32.448 32.448 31.247 1.201 RESID 29 (K): H 8.648 8.648 7.987 0.661 RESID 30 (K): N 117.519 117.519 124.171 -6.652 RESID 30 (K): HA 3.837 3.837 2.816 1.021 RESID 30 (K): CA 53.748 53.748 56.946 -3.198 RESID 30 (K): CB 30.195 30.195 32.162 -1.967 RESID 30 (K): H 7.887 7.887 8.188 -0.301 RESID 31 (Y): N 112.770 112.770 111.548 1.222 RESID 31 (Y): HA 4.591 4.591 4.694 -0.103 RESID 31 (Y): CA 53.415 53.415 54.752 -1.337 RESID 31 (Y): CB 39.905 39.905 40.047 -0.142 RESID 31 (Y): H 7.368 7.368 6.844 0.524 RESID 32 (L): N 120.286 120.286 122.252 -1.966 RESID 32 (L): HA 4.766 4.766 4.563 0.203 RESID 32 (L): CA 50.290 50.290 53.444 -3.155 RESID 32 (L): CB 42.846 42.846 43.778 -0.932 RESID 32 (L): H 8.442 8.442 8.245 0.197 RESID 33 (S): N 120.490 120.490 118.579 1.911 RESID 33 (S): HA 4.045 4.045 4.578 -0.533 RESID 33 (S): CA 54.957 54.957 56.581 -1.625 RESID 33 (S): CB 63.875 63.875 62.646 1.229 RESID 33 (S): H 9.439 9.439 8.473 0.966 RESID 34 (L): N 121.725 121.725 127.661 -5.936 RESID 34 (L): HA 4.059 4.059 3.889 0.170 RESID 34 (L): CA 56.683 56.683 58.092 -1.409 RESID 34 (L): CB 38.920 38.920 40.329 -1.409 RESID 34 (L): H 8.886 8.886 9.005 -0.119 RESID 35 (T): N 113.779 113.779 115.210 -1.431 RESID 35 (T): HA 4.047 4.047 3.954 0.093 RESID 35 (T): CA 63.322 63.322 65.600 -2.277 RESID 35 (T): CB 65.973 65.973 68.570 -2.597 RESID 35 (T): H 8.142 8.142 8.214 -0.072 RESID 36 (E): N 122.728 122.728 119.573 3.155 RESID 36 (E): HA 4.036 4.036 4.082 -0.046 RESID 36 (E): CA 56.454 56.454 58.972 -2.518 RESID 36 (E): CB 27.949 27.949 29.021 -1.073 RESID 36 (E): H 7.658 7.658 8.087 -0.429 RESID 37 (R): N 118.862 118.862 120.323 -1.461 RESID 37 (R): HA 3.842 3.842 4.152 -0.310 RESID 37 (R): CA 57.537 57.537 59.292 -1.755 RESID 37 (R): CB 28.496 28.496 30.296 -1.800 RESID 37 (R): H 8.762 8.762 7.973 0.789 RESID 38 (S): N 113.126 113.126 114.464 -1.338 RESID 38 (S): HA 4.039 4.039 4.363 -0.324 RESID 38 (S): CA 60.349 60.349 60.527 -0.178 RESID 38 (S): CB 65.383 65.383 62.843 2.540 RESID 38 (S): H 7.989 7.989 7.710 0.279 RESID 39 (Q): N 121.461 121.461 122.601 -1.140 RESID 39 (Q): HA 4.176 4.176 3.970 0.206 RESID 39 (Q): CA 56.766 56.766 59.116 -2.350 RESID 39 (Q): CB 25.985 25.985 28.737 -2.752 RESID 39 (Q): H 8.017 8.017 7.677 0.340 RESID 40 (I): N 121.303 121.303 119.522 1.781 RESID 40 (I): HA 3.943 3.943 3.581 0.362 RESID 40 (I): CA 62.170 62.170 65.314 -3.144 RESID 40 (I): CB 35.984 35.984 37.542 -1.558 RESID 40 (I): H 8.290 8.290 7.962 0.328 RESID 41 (A): N 121.610 121.610 120.882 0.728 RESID 41 (A): HA 3.757 3.757 3.880 -0.123 RESID 41 (A): CA 53.812 53.812 55.198 -1.386 RESID 41 (A): CB 15.288 15.288 18.166 -2.878 RESID 41 (A): H 8.201 8.201 7.675 0.526 RESID 42 (H): N 114.498 114.498 115.243 -0.745 RESID 42 (H): HA 3.751 3.751 4.504 -0.753 RESID 42 (H): CA 53.713 53.713 56.231 -2.518 RESID 42 (H): CB 25.282 25.282 30.360 -5.078 RESID 42 (H): H 8.136 8.136 7.796 0.340 RESID 43 (A): N 121.763 121.763 122.414 -0.651 RESID 43 (A): HA 4.118 4.118 4.149 -0.031 RESID 43 (A): CA 52.521 52.521 54.021 -1.500 RESID 43 (A): CB 16.046 16.046 19.498 -3.452 RESID 43 (A): H 8.181 8.181 7.910 0.271 RESID 44 (L): N 114.063 114.063 118.925 -4.862 RESID 44 (L): HA 4.416 4.416 4.219 0.197 RESID 44 (L): CA 51.814 51.814 56.172 -4.358 RESID 44 (L): CB 40.181 40.181 43.149 -2.968 RESID 44 (L): H 8.016 8.016 8.114 -0.098 RESID 45 (K): N 116.933 116.933 113.612 3.321 RESID 45 (K): HA 4.026 4.026 4.307 -0.281 RESID 45 (K): CA 54.887 54.887 56.304 -1.417 RESID 45 (K): CB 26.031 26.031 31.884 -5.853 RESID 45 (K): H 7.867 7.867 8.017 -0.150 RESID 46 (L): N 119.776 119.776 120.967 -1.191 RESID 46 (L): HA 4.937 4.937 4.409 0.528 RESID 46 (L): CA 49.983 49.983 54.851 -4.868 RESID 46 (L): CB 45.389 45.389 42.598 2.791 RESID 46 (L): H 8.517 8.517 7.533 0.984 RESID 47 (S): N 114.945 114.945 114.335 0.610 RESID 47 (S): HA 4.856 4.856 4.603 0.253 RESID 47 (S): CA 54.112 54.112 56.946 -2.834 RESID 47 (S): CB 62.635 62.635 63.890 -1.255 RESID 47 (S): H 9.225 9.225 8.532 0.693 RESID 48 (E): N 122.216 122.216 129.485 -7.269 RESID 48 (E): HA 3.778 3.778 3.977 -0.199 RESID 48 (E): CA 58.893 58.893 59.710 -0.817 RESID 48 (E): CB 27.002 27.002 29.642 -2.640 RESID 48 (E): H 9.278 9.278 9.154 0.124 RESID 49 (V): N 118.235 118.235 120.135 -1.900 RESID 49 (V): HA 3.854 3.854 3.706 0.148 RESID 49 (V): CA 63.808 63.808 65.842 -2.034 RESID 49 (V): CB 29.556 29.556 31.859 -2.303 RESID 49 (V): H 7.993 7.993 7.870 0.123 RESID 50 (Q): N 119.879 119.879 118.610 1.269 RESID 50 (Q): HA 4.296 4.296 3.951 0.345 RESID 50 (Q): CA 57.495 57.495 58.575 -1.080 RESID 50 (Q): CB 27.381 27.381 28.225 -0.844 RESID 50 (Q): H 7.705 7.705 7.675 0.030 RESID 51 (V): N 117.905 117.905 119.555 -1.650 RESID 51 (V): HA 3.818 3.818 3.764 0.054 RESID 51 (V): CA 64.839 64.839 66.743 -1.905 RESID 51 (V): CB 29.968 29.968 31.792 -1.824 RESID 51 (V): H 7.629 7.629 8.260 -0.631 RESID 52 (K): N 120.669 120.669 117.885 2.784 RESID 52 (K): HA 4.168 4.168 4.025 0.143 RESID 52 (K): CA 57.489 57.489 58.811 -1.322 RESID 52 (K): CB 30.473 30.473 31.940 -1.467 RESID 52 (K): H 8.802 8.802 8.137 0.665 RESID 53 (I): N 120.041 120.041 117.262 2.779 RESID 53 (I): HA 3.710 3.710 3.981 -0.271 RESID 53 (I): CA 61.549 61.549 62.826 -1.277 RESID 53 (I): CB 35.022 35.022 39.110 -4.088 RESID 53 (I): H 8.711 8.711 7.282 1.429 RESID 54 (W): N 123.292 123.292 124.024 -0.732 RESID 54 (W): HA 4.731 4.731 4.159 0.572 RESID 54 (W): CA 60.105 60.105 61.349 -1.244 RESID 54 (W): CB 26.108 26.108 29.759 -3.651 RESID 54 (W): H 8.467 8.467 8.127 0.340 RESID 55 (F): N 118.279 118.279 114.509 3.770 RESID 55 (F): HA 3.801 3.801 4.045 -0.244 RESID 55 (F): CA 61.097 61.097 58.342 2.755 RESID 55 (F): CB 36.812 36.812 38.071 -1.259 RESID 55 (F): H 8.923 8.923 7.557 1.366 RESID 56 (Q): N 117.830 117.830 121.584 -3.754 RESID 56 (Q): HA 4.036 4.036 3.914 0.122 RESID 56 (Q): CA 57.329 57.329 59.138 -1.809 RESID 56 (Q): CB 25.312 25.312 28.055 -2.743 RESID 56 (Q): H 7.994 7.994 7.671 0.323 RESID 57 (N): N 119.840 119.840 117.747 2.093 RESID 57 (N): HA 4.632 4.632 4.298 0.334 RESID 57 (N): CA 55.637 55.637 56.479 -0.842 RESID 57 (N): CB 35.824 35.824 38.250 -2.426 RESID 57 (N): H 8.715 8.715 7.741 0.974 RESID 58 (R): N 125.366 125.366 119.344 6.022 RESID 58 (R): HA 3.656 3.656 4.028 -0.372 RESID 58 (R): CA 53.865 53.865 58.088 -4.223 RESID 58 (R): CB 25.436 25.436 30.352 -4.916 RESID 58 (R): H 8.806 8.806 7.920 0.886 RESID 59 (R): N 120.172 120.172 117.580 2.592 RESID 59 (R): CB 29.582 29.582 31.534 -1.952 RESID 59 (R): H 8.345 8.345 7.924 0.421 RESID 60 (A): N 122.418 122.418 121.006 1.412 RESID 60 (A): HA 4.420 4.420 4.676 -0.256 RESID 60 (A): CA 53.005 53.005 52.710 0.295 RESID 60 (A): CB 15.567 15.567 19.521 -3.954 RESID 60 (A): H 7.587 7.587 8.187 -0.600 RESID 61 (K): N 119.912 119.912 120.024 -0.112 RESID 61 (K): HA 4.003 4.003 3.826 0.177 RESID 61 (K): CA 57.164 57.164 59.230 -2.066 RESID 61 (K): CB 30.390 30.390 31.880 -1.490 RESID 61 (K): H 7.856 7.856 7.835 0.021 RESID 62 (W): N 119.782 119.782 116.882 2.900 RESID 62 (W): HA 4.535 4.535 4.573 -0.038 RESID 62 (W): CA 57.359 57.359 59.049 -1.690 RESID 62 (W): CB 27.020 27.020 29.121 -2.101 RESID 62 (W): H 8.265 8.265 7.495 0.770 RESID 63 (K): N 117.139 117.139 119.703 -2.564 RESID 63 (K): HA 3.713 3.713 4.071 -0.358 RESID 63 (K): CA 56.518 56.518 59.105 -2.587 RESID 63 (K): CB 30.224 30.224 32.079 -1.855 RESID 63 (K): H 8.262 8.262 8.047 0.215 RESID 64 (R): N 118.868 118.868 116.442 2.426 RESID 64 (R): HA 4.192 4.192 4.162 0.030 RESID 64 (R): CA 56.249 56.249 57.662 -1.413 RESID 64 (R): CB 28.227 28.227 30.141 -1.914 RESID 64 (R): H 7.737 7.737 8.247 -0.510 RESID 65 (I): N 119.744 119.744 119.096 0.648 RESID 65 (I): HA 4.012 4.012 4.082 -0.070 RESID 65 (I): CA 60.187 60.187 63.321 -3.134 RESID 65 (I): CB 35.588 35.588 38.739 -3.151 RESID 65 (I): H 8.010 8.010 7.854 0.156 RESID 66 (K): N 122.316 122.316 121.138 1.178 RESID 66 (K): HA 4.106 4.106 4.234 -0.128 RESID 66 (K): CA 54.657 54.657 56.730 -2.073 RESID 66 (K): CB 29.634 29.634 31.816 -2.182 RESID 66 (K): H 8.055 8.055 8.237 -0.182 RESID 67 (A): N 122.520 122.520 121.537 0.983 RESID 67 (A): HA 4.291 4.291 4.452 -0.161 RESID 67 (A): CA 50.463 50.463 51.893 -1.430 RESID 67 (A): CB 16.535 16.535 20.009 -3.474 RESID 67 (A): H 7.846 7.846 7.604 0.242 RESID 68 (G): N 106.371 106.371 110.965 -4.594 RESID 68 (G): CA 42.991 42.991 44.410 -1.419 RESID 68 (G): H 8.053 8.053 8.304 -0.251 RESID 69 (N): N 118.766 118.766 119.364 -0.598 RESID 69 (N): HA 4.832 4.832 4.800 0.032 RESID 69 (N): CA 50.749 50.749 53.097 -2.348 RESID 69 (N): CB 36.737 36.737 39.357 -2.620 RESID 69 (N): H 8.166 8.166 8.326 -0.160 RESID 70 (V): N 119.471 119.471 118.281 1.190 RESID 70 (V): HA 4.265 4.265 4.255 0.010 RESID 70 (V): CA 59.765 59.765 61.585 -1.820 RESID 70 (V): CB 30.482 30.482 33.214 -2.732 RESID 70 (V): H 8.087 8.087 8.282 -0.195 N HA C CA CB H RESID 4 (G): -0.222 ----- ----- -1.855 ----- 0.461 RESID 5 (G): 1.684 ----- ----- -1.708 ----- -0.128 RESID 6 (K): 1.424 -0.284 ----- -2.151 -2.699 -0.107 RESID 7 (S): 0.672 -0.419 ----- -1.775 -3.472 -0.031 RESID 8 (R): ----- 0.046 ----- -2.283 -2.369 ----- RESID 9 (R): 3.550 -0.165 ----- -1.375 -2.443 0.479 RESID 10 (R): -2.515 0.047 ----- -2.606 -0.654 -0.433 RESID 11 (R): 2.131 -0.151 ----- -2.628 -0.699 0.467 RESID 12 (T): 13.153 -0.850 ----- 1.547 -3.144 0.619 RESID 13 (A): 5.660 0.089 ----- -4.718 -2.574 0.261 RESID 14 (F): 4.824 -0.151 ----- -0.672 -1.844 0.815 RESID 15 (T): 0.985 0.014 ----- -2.226 -2.913 0.279 RESID 16 (S): -1.440 0.581 ----- -1.583 -3.639 0.338 RESID 17 (E): 1.756 -0.012 ----- -1.407 -2.556 -0.065 RESID 18 (Q): -0.048 -0.239 ----- -1.083 4.079 0.057 RESID 19 (L): -3.141 -0.306 ----- -1.351 -2.018 0.648 RESID 20 (L): -1.376 0.130 ----- -2.781 -1.675 0.731 RESID 21 (E): 0.079 0.160 ----- -3.212 -1.369 -0.624 RESID 22 (L): 1.781 -0.155 ----- -1.839 -5.834 0.842 RESID 23 (E): -0.660 0.203 ----- -2.955 -2.710 -0.140 RESID 24 (K): 0.961 0.214 ----- -2.373 ----- -0.305 RESID 25 (E): 1.302 0.156 ----- -2.704 -3.408 0.619 RESID 26 (F): 1.705 0.149 ----- -2.527 2.464 0.776 RESID 27 (H): -3.125 -0.110 ----- -3.314 -3.220 -0.226 RESID 28 (C): -1.147 0.473 ----- -7.823 10.502 -0.367 RESID 29 (K): 3.071 0.279 ----- -0.605 1.201 0.661 RESID 30 (K): -6.652 1.021 ----- -3.198 -1.967 -0.301 RESID 31 (Y): 1.222 -0.103 ----- -1.337 -0.142 0.524 RESID 32 (L): -1.966 0.203 ----- -3.155 -0.932 0.197 RESID 33 (S): 1.911 -0.533 ----- -1.625 1.229 0.966 RESID 34 (L): -5.936 0.170 ----- -1.409 -1.409 -0.119 RESID 35 (T): -1.431 0.093 ----- -2.277 -2.597 -0.072 RESID 36 (E): 3.155 -0.046 ----- -2.518 -1.073 -0.429 RESID 37 (R): -1.461 -0.310 ----- -1.755 -1.800 0.789 RESID 38 (S): -1.338 -0.324 ----- -0.178 2.540 0.279 RESID 39 (Q): -1.140 0.206 ----- -2.350 -2.752 0.340 RESID 40 (I): 1.781 0.362 ----- -3.144 -1.558 0.328 RESID 41 (A): 0.728 -0.123 ----- -1.386 -2.878 0.526 RESID 42 (H): -0.745 -0.753 ----- -2.518 -5.078 0.340 RESID 43 (A): -0.651 -0.031 ----- -1.500 -3.452 0.271 RESID 44 (L): -4.862 0.197 ----- -4.358 -2.968 -0.098 RESID 45 (K): 3.321 -0.281 ----- -1.417 -5.853 -0.150 RESID 46 (L): -1.191 0.528 ----- -4.868 2.791 0.984 RESID 47 (S): 0.610 0.253 ----- -2.834 -1.255 0.693 RESID 48 (E): -7.269 -0.199 ----- -0.817 -2.640 0.124 RESID 49 (V): -1.900 0.148 ----- -2.034 -2.303 0.123 RESID 50 (Q): 1.269 0.345 ----- -1.080 -0.844 0.030 RESID 51 (V): -1.650 0.054 ----- -1.905 -1.824 -0.631 RESID 52 (K): 2.784 0.143 ----- -1.322 -1.467 0.665 RESID 53 (I): 2.779 -0.271 ----- -1.277 -4.088 1.429 RESID 54 (W): -0.732 0.572 ----- -1.244 -3.651 0.340 RESID 55 (F): 3.770 -0.244 ----- 2.755 -1.259 1.366 RESID 56 (Q): -3.754 0.122 ----- -1.809 -2.743 0.323 RESID 57 (N): 2.093 0.334 ----- -0.842 -2.426 0.974 RESID 58 (R): 6.022 -0.372 ----- -4.223 -4.916 0.886 RESID 59 (R): 2.592 ----- ----- ----- -1.952 0.421 RESID 60 (A): 1.412 -0.256 ----- 0.295 -3.954 -0.600 RESID 61 (K): -0.112 0.177 ----- -2.066 -1.490 0.021 RESID 62 (W): 2.900 -0.038 ----- -1.690 -2.101 0.770 RESID 63 (K): -2.564 -0.358 ----- -2.587 -1.855 0.215 RESID 64 (R): 2.426 0.030 ----- -1.413 -1.914 -0.510 RESID 65 (I): 0.648 -0.070 ----- -3.134 -3.151 0.156 RESID 66 (K): 1.178 -0.128 ----- -2.073 -2.182 -0.182 RESID 67 (A): 0.983 -0.161 ----- -1.430 -3.474 0.242 RESID 68 (G): -4.594 ----- ----- -1.419 ----- -0.251 RESID 69 (N): -0.598 0.032 ----- -2.348 -2.620 -0.160 RESID 70 (V): 1.190 0.010 ----- -1.820 -2.732 -0.195 DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 66 Average Difference: -0.383 +/- 3.145 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 64 Average Difference: -0.004 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.460 ppm Count: 67 Average Difference: 2.020 +/- 1.414 ppm DATA CS_STAT_INFO CB RMS: 3.038 ppm Count: 64 Average Difference: 1.853 +/- 2.427 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 66 Average Difference: -0.246 +/- 0.477 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.378 0.121 RESID 3 (P): CA 61.077 61.077 63.737 -2.660 RESID 3 (P): CB 29.635 29.635 32.384 -2.749 RESID 4 (G): N 109.482 109.482 106.017 3.465 RESID 4 (G): CA 42.963 42.963 44.390 -1.427 RESID 4 (G): H 8.521 8.521 7.771 0.750 RESID 5 (G): N 108.605 108.605 107.189 1.416 RESID 5 (G): CA 42.869 42.869 44.434 -1.565 RESID 5 (G): H 8.245 8.245 7.982 0.263 RESID 6 (K): N 120.900 120.900 120.884 0.016 RESID 6 (K): HA 4.454 4.454 4.819 -0.365 RESID 6 (K): CA 53.594 53.594 55.693 -2.099 RESID 6 (K): CB 31.034 31.034 34.381 -3.347 RESID 6 (K): H 8.201 8.201 8.751 -0.550 RESID 7 (S): N 118.055 118.055 118.233 -0.178 RESID 7 (S): HA 4.533 4.533 5.020 -0.487 RESID 7 (S): CA 55.637 55.637 57.654 -2.017 RESID 7 (S): CB 61.343 61.343 64.143 -2.800 RESID 7 (S): H 8.425 8.425 8.552 -0.127 RESID 8 (R): HA 4.547 4.547 4.371 0.176 RESID 8 (R): CA 53.146 53.146 55.878 -2.732 RESID 8 (R): CB 29.317 29.317 31.789 -2.472 RESID 9 (R): N 124.954 124.954 124.935 0.019 RESID 9 (R): HA 4.321 4.321 4.309 0.012 RESID 9 (R): CA 54.049 54.049 55.647 -1.598 RESID 9 (R): CB 28.705 28.705 28.766 -0.061 RESID 9 (R): H 9.037 9.037 8.751 0.286 RESID 10 (R): N 122.493 122.493 123.092 -0.599 RESID 10 (R): HA 4.322 4.322 4.290 0.032 RESID 10 (R): CA 53.971 53.971 56.158 -2.187 RESID 10 (R): CB 28.386 28.386 29.635 -1.249 RESID 10 (R): H 8.350 8.350 8.032 0.318 RESID 11 (R): N 123.361 123.361 123.923 -0.562 RESID 11 (R): HA 4.312 4.312 4.288 0.024 RESID 11 (R): CA 53.146 53.146 57.049 -3.903 RESID 11 (R): CB 30.162 30.162 30.489 -0.327 RESID 11 (R): H 8.508 8.508 8.410 0.098 RESID 12 (T): N 126.287 126.287 112.693 13.594 RESID 12 (T): HA 3.790 3.790 4.360 -0.570 RESID 12 (T): CA 62.948 62.948 60.926 2.022 RESID 12 (T): CB 66.854 66.854 71.635 -4.781 RESID 12 (T): H 8.068 8.068 7.354 0.714 RESID 13 (A): N 129.745 129.745 125.584 4.161 RESID 13 (A): HA 4.664 4.664 4.353 0.311 RESID 13 (A): CA 47.602 47.602 51.616 -4.014 RESID 13 (A): CB 16.412 16.412 17.705 -1.293 RESID 13 (A): H 8.317 8.317 8.164 0.153 RESID 14 (F): N 124.589 124.589 117.681 6.908 RESID 14 (F): HA 4.708 4.708 4.689 0.019 RESID 14 (F): CA 56.288 56.288 54.862 1.425 RESID 14 (F): CB 38.229 38.229 40.661 -2.433 RESID 14 (F): H 8.594 8.594 7.243 1.351 RESID 15 (T): N 113.746 113.746 110.704 3.042 RESID 15 (T): HA 4.575 4.575 4.664 -0.089 RESID 15 (T): CA 58.027 58.027 59.734 -1.707 RESID 15 (T): CB 68.256 68.256 71.625 -3.369 RESID 15 (T): H 9.053 9.053 8.037 1.016 RESID 16 (S): N 116.624 116.624 115.431 1.193 RESID 16 (S): HA 4.713 4.713 4.300 0.413 RESID 16 (S): CA 59.750 59.750 61.107 -1.357 RESID 16 (S): CB 59.639 59.639 62.981 -3.342 RESID 16 (S): H 9.092 9.092 8.585 0.507 RESID 17 (E): N 120.287 120.287 122.134 -1.847 RESID 17 (E): HA 4.081 4.081 4.110 -0.029 RESID 17 (E): CA 57.565 57.565 59.244 -1.679 RESID 17 (E): CB 26.998 26.998 29.659 -2.661 RESID 17 (E): H 8.560 8.560 8.078 0.482 RESID 18 (Q): N 118.169 118.169 117.232 0.937 RESID 18 (Q): HA 3.898 3.898 4.014 -0.116 RESID 18 (Q): CA 56.609 56.609 57.662 -1.053 RESID 18 (Q): CB 32.647 32.647 28.642 4.005 RESID 18 (Q): H 7.769 7.769 7.667 0.102 RESID 19 (L): N 116.929 116.929 118.453 -1.524 RESID 19 (L): HA 3.655 3.655 4.128 -0.473 RESID 19 (L): CA 55.390 55.390 54.320 1.070 RESID 19 (L): CB 39.414 39.414 41.794 -2.380 RESID 19 (L): H 8.227 8.227 7.160 1.067 RESID 20 (L): N 118.864 118.864 121.282 -2.418 RESID 20 (L): HA 4.034 4.034 3.782 0.252 RESID 20 (L): CA 55.765 55.765 59.197 -3.432 RESID 20 (L): CB 39.758 39.758 41.508 -1.750 RESID 20 (L): H 8.037 8.037 7.896 0.141 RESID 21 (E): N 118.147 118.147 118.120 0.027 RESID 21 (E): HA 4.159 4.159 3.949 0.210 RESID 21 (E): CA 56.062 56.062 59.565 -3.503 RESID 21 (E): CB 27.576 27.576 29.049 -1.473 RESID 21 (E): H 7.491 7.491 8.297 -0.806 RESID 22 (L): N 122.316 122.316 118.080 4.236 RESID 22 (L): HA 3.534 3.534 3.819 -0.285 RESID 22 (L): CA 56.091 56.091 57.244 -1.153 RESID 22 (L): CB 35.557 35.557 41.519 -5.962 RESID 22 (L): H 8.254 8.254 8.139 0.115 RESID 23 (E): N 117.645 117.645 116.119 1.526 RESID 23 (E): HA 4.319 4.319 4.347 -0.028 RESID 23 (E): CA 56.627 56.627 58.295 -1.668 RESID 23 (E): CB 26.800 26.800 30.118 -3.318 RESID 23 (E): H 8.084 8.084 7.639 0.445 RESID 24 (K): N 120.989 120.989 119.505 1.484 RESID 24 (K): HA 4.088 4.088 4.167 -0.079 RESID 24 (K): CA 57.392 57.392 59.075 -1.683 RESID 24 (K): H 7.884 7.884 7.694 0.190 RESID 25 (E): N 119.686 119.686 119.345 0.341 RESID 25 (E): HA 4.325 4.325 4.169 0.156 RESID 25 (E): CA 56.529 56.529 58.507 -1.978 RESID 25 (E): CB 26.344 26.344 28.910 -2.566 RESID 25 (E): H 8.179 8.179 8.472 -0.293 RESID 26 (F): N 121.229 121.229 117.525 3.704 RESID 26 (F): HA 4.769 4.769 4.793 -0.024 RESID 26 (F): CA 57.746 57.746 59.506 -1.760 RESID 26 (F): CB 41.554 41.554 39.058 2.496 RESID 26 (F): H 8.896 8.896 8.306 0.590 RESID 27 (H): N 115.789 115.789 117.218 -1.429 RESID 27 (H): HA 4.069 4.069 4.550 -0.481 RESID 27 (H): CA 56.598 56.598 58.870 -2.272 RESID 27 (H): CB 27.235 27.235 31.082 -3.847 RESID 27 (H): H 8.110 8.110 8.333 -0.223 RESID 28 (C): N 115.311 115.311 116.149 -0.838 RESID 28 (C): HA 4.553 4.553 4.472 0.081 RESID 28 (C): CA 54.270 54.270 58.906 -4.636 RESID 28 (C): CB 39.551 39.551 30.431 9.120 RESID 28 (C): H 7.470 7.470 8.014 -0.544 RESID 29 (K): N 122.013 122.013 119.804 2.209 RESID 29 (K): HA 4.412 4.412 4.471 -0.059 RESID 29 (K): CA 53.840 53.840 54.866 -1.026 RESID 29 (K): CB 32.448 32.448 34.103 -1.655 RESID 29 (K): H 8.648 8.648 7.527 1.121 RESID 30 (K): N 117.519 117.519 119.462 -1.943 RESID 30 (K): HA 3.837 3.837 3.646 0.191 RESID 30 (K): CA 53.748 53.748 55.468 -1.720 RESID 30 (K): CB 30.195 30.195 33.205 -3.010 RESID 30 (K): H 7.887 7.887 8.309 -0.422 RESID 31 (Y): N 112.770 112.770 112.834 -0.064 RESID 31 (Y): HA 4.591 4.591 4.852 -0.261 RESID 31 (Y): CA 53.415 53.415 55.541 -2.126 RESID 31 (Y): CB 39.905 39.905 38.760 1.145 RESID 31 (Y): H 7.368 7.368 7.319 0.049 RESID 32 (L): N 120.286 120.286 126.206 -5.920 RESID 32 (L): HA 4.766 4.766 4.307 0.459 RESID 32 (L): CA 50.290 50.290 55.792 -5.503 RESID 32 (L): CB 42.846 42.846 40.481 2.365 RESID 32 (L): H 8.442 8.442 8.873 -0.431 RESID 33 (S): N 120.490 120.490 118.636 1.854 RESID 33 (S): HA 4.045 4.045 4.783 -0.738 RESID 33 (S): CA 54.957 54.957 57.195 -2.238 RESID 33 (S): CB 63.875 63.875 65.936 -2.061 RESID 33 (S): H 9.439 9.439 7.991 1.448 RESID 34 (L): N 121.725 121.725 121.064 0.661 RESID 34 (L): HA 4.059 4.059 4.023 0.036 RESID 34 (L): CA 56.683 56.683 57.999 -1.316 RESID 34 (L): CB 38.920 38.920 40.578 -1.658 RESID 34 (L): H 8.886 8.886 8.887 -0.001 RESID 35 (T): N 113.779 113.779 113.364 0.415 RESID 35 (T): HA 4.047 4.047 4.425 -0.378 RESID 35 (T): CA 63.322 63.322 63.608 -0.286 RESID 35 (T): CB 65.973 65.973 69.748 -3.775 RESID 35 (T): H 8.142 8.142 8.137 0.005 RESID 36 (E): N 122.728 122.728 120.999 1.729 RESID 36 (E): HA 4.036 4.036 4.172 -0.136 RESID 36 (E): CA 56.454 56.454 59.129 -2.675 RESID 36 (E): CB 27.949 27.949 29.396 -1.447 RESID 36 (E): H 7.658 7.658 8.343 -0.685 RESID 37 (R): N 118.862 118.862 120.663 -1.801 RESID 37 (R): HA 3.842 3.842 4.214 -0.372 RESID 37 (R): CA 57.537 57.537 59.272 -1.735 RESID 37 (R): CB 28.496 28.496 29.907 -1.411 RESID 37 (R): H 8.762 8.762 8.487 0.275 RESID 38 (S): N 113.126 113.126 115.429 -2.303 RESID 38 (S): HA 4.039 4.039 4.085 -0.046 RESID 38 (S): CA 60.349 60.349 60.660 -0.311 RESID 38 (S): CB 65.383 65.383 62.900 2.483 RESID 38 (S): H 7.989 7.989 7.808 0.181 RESID 39 (Q): N 121.461 121.461 121.490 -0.029 RESID 39 (Q): HA 4.176 4.176 4.059 0.117 RESID 39 (Q): CA 56.766 56.766 58.908 -2.142 RESID 39 (Q): CB 25.985 25.985 28.607 -2.622 RESID 39 (Q): H 8.017 8.017 7.795 0.222 RESID 40 (I): N 121.303 121.303 119.238 2.065 RESID 40 (I): HA 3.943 3.943 3.708 0.235 RESID 40 (I): CA 62.170 62.170 63.938 -1.768 RESID 40 (I): CB 35.984 35.984 37.492 -1.508 RESID 40 (I): H 8.290 8.290 7.468 0.822 RESID 41 (A): N 121.610 121.610 121.538 0.072 RESID 41 (A): HA 3.757 3.757 3.950 -0.193 RESID 41 (A): CA 53.812 53.812 54.617 -0.805 RESID 41 (A): CB 15.288 15.288 18.359 -3.071 RESID 41 (A): H 8.201 8.201 7.639 0.562 RESID 42 (H): N 114.498 114.498 112.648 1.850 RESID 42 (H): HA 3.751 3.751 4.755 -1.004 RESID 42 (H): CA 53.713 53.713 54.363 -0.650 RESID 42 (H): CB 25.282 25.282 29.369 -4.088 RESID 42 (H): H 8.136 8.136 7.805 0.331 RESID 43 (A): N 121.763 121.763 121.413 0.350 RESID 43 (A): HA 4.118 4.118 4.432 -0.314 RESID 43 (A): CA 52.521 52.521 53.288 -0.768 RESID 43 (A): CB 16.046 16.046 20.652 -4.606 RESID 43 (A): H 8.181 8.181 7.952 0.229 RESID 44 (L): N 114.063 114.063 119.529 -5.466 RESID 44 (L): HA 4.416 4.416 4.182 0.234 RESID 44 (L): CA 51.814 51.814 56.074 -4.260 RESID 44 (L): CB 40.181 40.181 43.284 -3.103 RESID 44 (L): H 8.016 8.016 8.043 -0.027 RESID 45 (K): N 116.933 116.933 115.373 1.560 RESID 45 (K): HA 4.026 4.026 4.446 -0.420 RESID 45 (K): CA 54.887 54.887 56.153 -1.266 RESID 45 (K): CB 26.031 26.031 32.634 -6.603 RESID 45 (K): H 7.867 7.867 8.177 -0.310 RESID 46 (L): N 119.776 119.776 119.428 0.348 RESID 46 (L): HA 4.937 4.937 4.660 0.277 RESID 46 (L): CA 49.983 49.983 54.214 -4.231 RESID 46 (L): CB 45.389 45.389 43.525 1.864 RESID 46 (L): H 8.517 8.517 8.042 0.475 RESID 47 (S): N 114.945 114.945 112.528 2.417 RESID 47 (S): HA 4.856 4.856 4.754 0.102 RESID 47 (S): CA 54.112 54.112 55.927 -1.815 RESID 47 (S): CB 62.635 62.635 64.548 -1.913 RESID 47 (S): H 9.225 9.225 8.176 1.049 RESID 48 (E): N 122.216 122.216 125.883 -3.667 RESID 48 (E): HA 3.778 3.778 4.023 -0.245 RESID 48 (E): CA 58.893 58.893 59.553 -0.660 RESID 48 (E): CB 27.002 27.002 29.653 -2.651 RESID 48 (E): H 9.278 9.278 9.012 0.266 RESID 49 (V): N 118.235 118.235 119.163 -0.928 RESID 49 (V): HA 3.854 3.854 3.753 0.101 RESID 49 (V): CA 63.808 63.808 65.302 -1.494 RESID 49 (V): CB 29.556 29.556 31.810 -2.254 RESID 49 (V): H 7.993 7.993 8.177 -0.184 RESID 50 (Q): N 119.879 119.879 118.002 1.877 RESID 50 (Q): HA 4.296 4.296 4.238 0.058 RESID 50 (Q): CA 57.495 57.495 57.908 -0.414 RESID 50 (Q): CB 27.381 27.381 29.288 -1.907 RESID 50 (Q): H 7.705 7.705 7.627 0.078 RESID 51 (V): N 117.905 117.905 121.276 -3.371 RESID 51 (V): HA 3.818 3.818 3.583 0.235 RESID 51 (V): CA 64.839 64.839 66.471 -1.632 RESID 51 (V): CB 29.968 29.968 31.491 -1.523 RESID 51 (V): H 7.629 7.629 8.170 -0.541 RESID 52 (K): N 120.669 120.669 118.752 1.917 RESID 52 (K): HA 4.168 4.168 4.238 -0.070 RESID 52 (K): CA 57.489 57.489 59.549 -2.060 RESID 52 (K): CB 30.473 30.473 32.259 -1.786 RESID 52 (K): H 8.802 8.802 8.085 0.717 RESID 53 (I): N 120.041 120.041 117.098 2.943 RESID 53 (I): HA 3.710 3.710 4.082 -0.372 RESID 53 (I): CA 61.549 61.549 63.108 -1.559 RESID 53 (I): CB 35.022 35.022 38.289 -3.267 RESID 53 (I): H 8.711 8.711 7.473 1.238 RESID 54 (W): N 123.292 123.292 124.182 -0.890 RESID 54 (W): HA 4.731 4.731 4.264 0.467 RESID 54 (W): CA 60.105 60.105 61.577 -1.472 RESID 54 (W): CB 26.108 26.108 29.122 -3.014 RESID 54 (W): H 8.467 8.467 7.670 0.797 RESID 55 (F): N 118.279 118.279 115.271 3.008 RESID 55 (F): HA 3.801 3.801 4.228 -0.427 RESID 55 (F): CA 61.097 61.097 59.186 1.911 RESID 55 (F): CB 36.812 36.812 37.705 -0.893 RESID 55 (F): H 8.923 8.923 7.525 1.398 RESID 56 (Q): N 117.830 117.830 119.782 -1.952 RESID 56 (Q): HA 4.036 4.036 4.217 -0.181 RESID 56 (Q): CA 57.329 57.329 57.721 -0.392 RESID 56 (Q): CB 25.312 25.312 28.131 -2.819 RESID 56 (Q): H 7.994 7.994 7.972 0.022 RESID 57 (N): N 119.840 119.840 115.993 3.847 RESID 57 (N): HA 4.632 4.632 4.885 -0.253 RESID 57 (N): CA 55.637 55.637 54.043 1.594 RESID 57 (N): CB 35.824 35.824 39.724 -3.900 RESID 57 (N): H 8.715 8.715 7.663 1.052 RESID 58 (R): N 125.366 125.366 121.108 4.258 RESID 58 (R): HA 3.656 3.656 4.201 -0.545 RESID 58 (R): CA 53.865 53.865 57.613 -3.748 RESID 58 (R): CB 25.436 25.436 29.922 -4.487 RESID 58 (R): H 8.806 8.806 7.591 1.215 RESID 59 (R): N 120.172 120.172 117.167 3.005 RESID 59 (R): CB 29.582 29.582 30.009 -0.427 RESID 59 (R): H 8.345 8.345 7.974 0.371 RESID 60 (A): N 122.418 122.418 121.918 0.500 RESID 60 (A): HA 4.420 4.420 4.409 0.011 RESID 60 (A): CA 53.005 53.005 53.315 -0.310 RESID 60 (A): CB 15.567 15.567 18.985 -3.418 RESID 60 (A): H 7.587 7.587 7.474 0.113 RESID 61 (K): N 119.912 119.912 119.635 0.277 RESID 61 (K): HA 4.003 4.003 3.849 0.154 RESID 61 (K): CA 57.164 57.164 59.369 -2.205 RESID 61 (K): CB 30.390 30.390 31.888 -1.498 RESID 61 (K): H 7.856 7.856 8.108 -0.252 RESID 62 (W): N 119.782 119.782 115.495 4.287 RESID 62 (W): HA 4.535 4.535 4.599 -0.064 RESID 62 (W): CA 57.359 57.359 58.047 -0.688 RESID 62 (W): CB 27.020 27.020 28.738 -1.718 RESID 62 (W): H 8.265 8.265 7.576 0.689 RESID 63 (K): N 117.139 117.139 120.681 -3.542 RESID 63 (K): HA 3.713 3.713 4.392 -0.679 RESID 63 (K): CA 56.518 56.518 58.135 -1.617 RESID 63 (K): CB 30.224 30.224 33.405 -3.181 RESID 63 (K): H 8.262 8.262 7.785 0.477 RESID 64 (R): N 118.868 118.868 119.619 -0.751 RESID 64 (R): HA 4.192 4.192 4.163 0.029 RESID 64 (R): CA 56.249 56.249 58.617 -2.368 RESID 64 (R): CB 28.227 28.227 29.820 -1.593 RESID 64 (R): H 7.737 7.737 8.384 -0.647 RESID 65 (I): N 119.744 119.744 116.115 3.629 RESID 65 (I): HA 4.012 4.012 4.277 -0.265 RESID 65 (I): CA 60.187 60.187 61.422 -1.235 RESID 65 (I): CB 35.588 35.588 39.202 -3.614 RESID 65 (I): H 8.010 8.010 7.515 0.495 RESID 66 (K): N 122.316 122.316 121.792 0.524 RESID 66 (K): HA 4.106 4.106 4.617 -0.511 RESID 66 (K): CA 54.657 54.657 55.828 -1.171 RESID 66 (K): CB 29.634 29.634 33.684 -4.050 RESID 66 (K): H 8.055 8.055 7.623 0.432 RESID 67 (A): N 122.520 122.520 123.960 -1.440 RESID 67 (A): HA 4.291 4.291 4.665 -0.374 RESID 67 (A): CA 50.463 50.463 51.551 -1.088 RESID 67 (A): CB 16.535 16.535 21.846 -5.311 RESID 67 (A): H 7.846 7.846 7.886 -0.040 RESID 68 (G): N 106.371 106.371 108.269 -1.898 RESID 68 (G): CA 42.991 42.991 45.181 -2.190 RESID 68 (G): H 8.053 8.053 8.502 -0.449 RESID 69 (N): N 118.766 118.766 121.211 -2.445 RESID 69 (N): HA 4.832 4.832 4.749 0.083 RESID 69 (N): CA 50.749 50.749 52.855 -2.106 RESID 69 (N): CB 36.737 36.737 39.813 -3.076 RESID 69 (N): H 8.166 8.166 8.746 -0.580 RESID 70 (V): N 119.471 119.471 116.909 2.562 RESID 70 (V): HA 4.265 4.265 4.788 -0.523 RESID 70 (V): CA 59.765 59.765 61.270 -1.505 RESID 70 (V): CB 30.482 30.482 33.489 -3.007 RESID 70 (V): H 8.087 8.087 8.101 -0.014 N HA C CA CB H RESID 4 (G): 3.465 ----- ----- -1.427 ----- 0.750 RESID 5 (G): 1.416 ----- ----- -1.565 ----- 0.263 RESID 6 (K): 0.016 -0.365 ----- -2.099 -3.347 -0.550 RESID 7 (S): -0.178 -0.487 ----- -2.017 -2.800 -0.127 RESID 8 (R): ----- 0.176 ----- -2.732 -2.472 ----- RESID 9 (R): 0.019 0.012 ----- -1.598 -0.061 0.286 RESID 10 (R): -0.599 0.032 ----- -2.187 -1.249 0.318 RESID 11 (R): -0.562 0.024 ----- -3.903 -0.327 0.098 RESID 12 (T): 13.594 -0.570 ----- 2.022 -4.781 0.714 RESID 13 (A): 4.161 0.311 ----- -4.014 -1.293 0.153 RESID 14 (F): 6.908 0.019 ----- 1.425 -2.433 1.351 RESID 15 (T): 3.042 -0.089 ----- -1.707 -3.369 1.016 RESID 16 (S): 1.193 0.413 ----- -1.357 -3.342 0.507 RESID 17 (E): -1.847 -0.029 ----- -1.679 -2.661 0.482 RESID 18 (Q): 0.937 -0.116 ----- -1.053 4.005 0.102 RESID 19 (L): -1.524 -0.473 ----- 1.070 -2.380 1.067 RESID 20 (L): -2.418 0.252 ----- -3.432 -1.750 0.141 RESID 21 (E): 0.027 0.210 ----- -3.503 -1.473 -0.806 RESID 22 (L): 4.236 -0.285 ----- -1.153 -5.962 0.115 RESID 23 (E): 1.526 -0.028 ----- -1.668 -3.318 0.445 RESID 24 (K): 1.484 -0.079 ----- -1.683 ----- 0.190 RESID 25 (E): 0.341 0.156 ----- -1.978 -2.566 -0.293 RESID 26 (F): 3.704 -0.024 ----- -1.760 2.496 0.590 RESID 27 (H): -1.429 -0.481 ----- -2.272 -3.847 -0.223 RESID 28 (C): -0.838 0.081 ----- -4.636 9.120 -0.544 RESID 29 (K): 2.209 -0.059 ----- -1.026 -1.655 1.121 RESID 30 (K): -1.943 0.191 ----- -1.720 -3.010 -0.422 RESID 31 (Y): -0.064 -0.261 ----- -2.126 1.145 0.049 RESID 32 (L): -5.920 0.459 ----- -5.503 2.365 -0.431 RESID 33 (S): 1.854 -0.738 ----- -2.238 -2.061 1.448 RESID 34 (L): 0.661 0.036 ----- -1.316 -1.658 -0.001 RESID 35 (T): 0.415 -0.378 ----- -0.286 -3.775 0.005 RESID 36 (E): 1.729 -0.136 ----- -2.675 -1.447 -0.685 RESID 37 (R): -1.801 -0.372 ----- -1.735 -1.411 0.275 RESID 38 (S): -2.303 -0.046 ----- -0.311 2.483 0.181 RESID 39 (Q): -0.029 0.117 ----- -2.142 -2.622 0.222 RESID 40 (I): 2.065 0.235 ----- -1.768 -1.508 0.822 RESID 41 (A): 0.072 -0.193 ----- -0.805 -3.071 0.562 RESID 42 (H): 1.850 -1.004 ----- -0.650 -4.088 0.331 RESID 43 (A): 0.350 -0.314 ----- -0.768 -4.606 0.229 RESID 44 (L): -5.466 0.234 ----- -4.260 -3.103 -0.027 RESID 45 (K): 1.560 -0.420 ----- -1.266 -6.603 -0.310 RESID 46 (L): 0.348 0.277 ----- -4.231 1.864 0.475 RESID 47 (S): 2.417 0.102 ----- -1.815 -1.913 1.049 RESID 48 (E): -3.667 -0.245 ----- -0.660 -2.651 0.266 RESID 49 (V): -0.928 0.101 ----- -1.494 -2.254 -0.184 RESID 50 (Q): 1.877 0.058 ----- -0.414 -1.907 0.078 RESID 51 (V): -3.371 0.235 ----- -1.632 -1.523 -0.541 RESID 52 (K): 1.917 -0.070 ----- -2.060 -1.786 0.717 RESID 53 (I): 2.943 -0.372 ----- -1.559 -3.267 1.238 RESID 54 (W): -0.890 0.467 ----- -1.472 -3.014 0.797 RESID 55 (F): 3.008 -0.427 ----- 1.911 -0.893 1.398 RESID 56 (Q): -1.952 -0.181 ----- -0.392 -2.819 0.022 RESID 57 (N): 3.847 -0.253 ----- 1.594 -3.900 1.052 RESID 58 (R): 4.258 -0.545 ----- -3.748 -4.487 1.215 RESID 59 (R): 3.005 ----- ----- ----- -0.427 0.371 RESID 60 (A): 0.500 0.011 ----- -0.310 -3.418 0.113 RESID 61 (K): 0.277 0.154 ----- -2.205 -1.498 -0.252 RESID 62 (W): 4.287 -0.064 ----- -0.688 -1.718 0.689 RESID 63 (K): -3.542 -0.679 ----- -1.617 -3.181 0.477 RESID 64 (R): -0.751 0.029 ----- -2.368 -1.593 -0.647 RESID 65 (I): 3.629 -0.265 ----- -1.235 -3.614 0.495 RESID 66 (K): 0.524 -0.511 ----- -1.171 -4.050 0.432 RESID 67 (A): -1.440 -0.374 ----- -1.088 -5.311 -0.040 RESID 68 (G): -1.898 ----- ----- -2.190 ----- -0.449 RESID 69 (N): -2.445 0.083 ----- -2.106 -3.076 -0.580 RESID 70 (V): 2.562 -0.523 ----- -1.505 -3.007 -0.014 DATA CS_STAT_INFO N RMS: 2.997 ppm Count: 66 Average Difference: -0.703 +/- 2.935 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 64 Average Difference: 0.107 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.175 ppm Count: 67 Average Difference: 1.651 +/- 1.427 ppm DATA CS_STAT_INFO CB RMS: 3.154 ppm Count: 64 Average Difference: 2.041 +/- 2.424 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 66 Average Difference: -0.267 +/- 0.555 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.477 0.022 RESID 3 (P): CA 61.077 61.077 62.844 -1.767 RESID 3 (P): CB 29.635 29.635 32.575 -2.940 RESID 4 (G): N 109.482 109.482 107.134 2.348 RESID 4 (G): CA 42.963 42.963 44.786 -1.823 RESID 4 (G): H 8.521 8.521 7.994 0.527 RESID 5 (G): N 108.605 108.605 107.015 1.590 RESID 5 (G): CA 42.869 42.869 45.082 -2.213 RESID 5 (G): H 8.245 8.245 8.238 0.007 RESID 6 (K): N 120.900 120.900 122.337 -1.437 RESID 6 (K): HA 4.454 4.454 4.360 0.094 RESID 6 (K): CA 53.594 53.594 55.761 -2.167 RESID 6 (K): CB 31.034 31.034 31.748 -0.714 RESID 6 (K): H 8.201 8.201 7.907 0.294 RESID 7 (S): N 118.055 118.055 120.667 -2.612 RESID 7 (S): HA 4.533 4.533 4.283 0.250 RESID 7 (S): CA 55.637 55.637 59.062 -3.425 RESID 7 (S): CB 61.343 61.343 63.377 -2.034 RESID 7 (S): H 8.425 8.425 8.524 -0.099 RESID 8 (R): HA 4.547 4.547 4.353 0.194 RESID 8 (R): CA 53.146 53.146 55.526 -2.380 RESID 8 (R): CB 29.317 29.317 31.593 -2.276 RESID 9 (R): N 124.954 124.954 125.715 -0.761 RESID 9 (R): HA 4.321 4.321 4.175 0.146 RESID 9 (R): CA 54.049 54.049 55.772 -1.723 RESID 9 (R): CB 28.705 28.705 30.401 -1.696 RESID 9 (R): H 9.037 9.037 8.528 0.509 RESID 10 (R): N 122.493 122.493 126.618 -4.125 RESID 10 (R): HA 4.322 4.322 4.231 0.091 RESID 10 (R): CA 53.971 53.971 56.430 -2.459 RESID 10 (R): CB 28.386 28.386 29.521 -1.135 RESID 10 (R): H 8.350 8.350 8.596 -0.246 RESID 11 (R): N 123.361 123.361 125.078 -1.717 RESID 11 (R): HA 4.312 4.312 4.501 -0.189 RESID 11 (R): CA 53.146 53.146 56.278 -3.132 RESID 11 (R): CB 30.162 30.162 30.593 -0.431 RESID 11 (R): H 8.508 8.508 8.229 0.279 RESID 12 (T): N 126.287 126.287 116.274 10.013 RESID 12 (T): HA 3.790 3.790 4.372 -0.582 RESID 12 (T): CA 62.948 62.948 61.323 1.625 RESID 12 (T): CB 66.854 66.854 69.751 -2.897 RESID 12 (T): H 8.068 8.068 7.597 0.471 RESID 13 (A): N 129.745 129.745 123.419 6.326 RESID 13 (A): HA 4.664 4.664 4.441 0.223 RESID 13 (A): CA 47.602 47.602 51.648 -4.046 RESID 13 (A): CB 16.412 16.412 18.439 -2.027 RESID 13 (A): H 8.317 8.317 7.970 0.347 RESID 14 (F): N 124.589 124.589 118.140 6.449 RESID 14 (F): HA 4.708 4.708 4.753 -0.045 RESID 14 (F): CA 56.288 56.288 55.976 0.312 RESID 14 (F): CB 38.229 38.229 40.465 -2.236 RESID 14 (F): H 8.594 8.594 7.501 1.093 RESID 15 (T): N 113.746 113.746 111.714 2.032 RESID 15 (T): HA 4.575 4.575 4.698 -0.123 RESID 15 (T): CA 58.027 58.027 59.361 -1.335 RESID 15 (T): CB 68.256 68.256 71.778 -3.523 RESID 15 (T): H 9.053 9.053 8.150 0.903 RESID 16 (S): N 116.624 116.624 115.820 0.804 RESID 16 (S): HA 4.713 4.713 4.268 0.445 RESID 16 (S): CA 59.750 59.750 61.096 -1.346 RESID 16 (S): CB 59.639 59.639 62.728 -3.089 RESID 16 (S): H 9.092 9.092 8.792 0.300 RESID 17 (E): N 120.287 120.287 119.111 1.176 RESID 17 (E): HA 4.081 4.081 4.418 -0.337 RESID 17 (E): CA 57.565 57.565 56.608 0.957 RESID 17 (E): CB 26.998 26.998 30.117 -3.119 RESID 17 (E): H 8.560 8.560 7.609 0.951 RESID 18 (Q): N 118.169 118.169 118.524 -0.355 RESID 18 (Q): HA 3.898 3.898 4.269 -0.371 RESID 18 (Q): CA 56.609 56.609 57.417 -0.808 RESID 18 (Q): CB 32.647 32.647 29.791 2.856 RESID 18 (Q): H 7.769 7.769 7.566 0.203 RESID 19 (L): N 116.929 116.929 121.217 -4.288 RESID 19 (L): HA 3.655 3.655 4.024 -0.369 RESID 19 (L): CA 55.390 55.390 56.896 -1.506 RESID 19 (L): CB 39.414 39.414 41.396 -1.982 RESID 19 (L): H 8.227 8.227 8.008 0.219 RESID 20 (L): N 118.864 118.864 117.931 0.933 RESID 20 (L): HA 4.034 4.034 4.027 0.007 RESID 20 (L): CA 55.765 55.765 57.582 -1.817 RESID 20 (L): CB 39.758 39.758 41.930 -2.172 RESID 20 (L): H 8.037 8.037 8.190 -0.153 RESID 21 (E): N 118.147 118.147 116.267 1.880 RESID 21 (E): HA 4.159 4.159 4.255 -0.096 RESID 21 (E): CA 56.062 56.062 57.186 -1.124 RESID 21 (E): CB 27.576 27.576 30.064 -2.489 RESID 21 (E): H 7.491 7.491 7.685 -0.194 RESID 22 (L): N 122.316 122.316 121.390 0.926 RESID 22 (L): HA 3.534 3.534 3.814 -0.280 RESID 22 (L): CA 56.091 56.091 58.138 -2.047 RESID 22 (L): CB 35.557 35.557 41.885 -6.328 RESID 22 (L): H 8.254 8.254 7.389 0.865 RESID 23 (E): N 117.645 117.645 118.308 -0.663 RESID 23 (E): HA 4.319 4.319 4.422 -0.103 RESID 23 (E): CA 56.627 56.627 59.451 -2.824 RESID 23 (E): CB 26.800 26.800 29.375 -2.575 RESID 23 (E): H 8.084 8.084 7.776 0.308 RESID 24 (K): N 120.989 120.989 118.248 2.741 RESID 24 (K): HA 4.088 4.088 4.194 -0.106 RESID 24 (K): CA 57.392 57.392 58.559 -1.167 RESID 24 (K): H 7.884 7.884 8.285 -0.401 RESID 25 (E): N 119.686 119.686 120.900 -1.214 RESID 25 (E): HA 4.325 4.325 4.041 0.284 RESID 25 (E): CA 56.529 56.529 59.080 -2.551 RESID 25 (E): CB 26.344 26.344 28.681 -2.337 RESID 25 (E): H 8.179 8.179 7.916 0.263 RESID 26 (F): N 121.229 121.229 116.269 4.960 RESID 26 (F): HA 4.769 4.769 4.769 0.000 RESID 26 (F): CA 57.746 57.746 59.468 -1.722 RESID 26 (F): CB 41.554 41.554 39.139 2.415 RESID 26 (F): H 8.896 8.896 7.710 1.186 RESID 27 (H): N 115.789 115.789 116.573 -0.784 RESID 27 (H): HA 4.069 4.069 4.715 -0.646 RESID 27 (H): CA 56.598 56.598 57.171 -0.573 RESID 27 (H): CB 27.235 27.235 30.798 -3.563 RESID 27 (H): H 8.110 8.110 7.691 0.419 RESID 28 (C): N 115.311 115.311 116.914 -1.603 RESID 28 (C): HA 4.553 4.553 4.665 -0.112 RESID 28 (C): CA 54.270 54.270 59.634 -5.364 RESID 28 (C): CB 39.551 39.551 30.966 8.585 RESID 28 (C): H 7.470 7.470 7.999 -0.529 RESID 29 (K): N 122.013 122.013 118.628 3.385 RESID 29 (K): HA 4.412 4.412 4.479 -0.067 RESID 29 (K): CA 53.840 53.840 54.845 -1.005 RESID 29 (K): CB 32.448 32.448 33.646 -1.198 RESID 29 (K): H 8.648 8.648 7.683 0.965 RESID 30 (K): N 117.519 117.519 116.145 1.374 RESID 30 (K): HA 3.837 3.837 4.019 -0.182 RESID 30 (K): CA 53.748 53.748 55.741 -1.993 RESID 30 (K): CB 30.195 30.195 32.571 -2.376 RESID 30 (K): H 7.887 7.887 7.988 -0.101 RESID 31 (Y): N 112.770 112.770 115.633 -2.863 RESID 31 (Y): HA 4.591 4.591 4.834 -0.243 RESID 31 (Y): CA 53.415 53.415 55.300 -1.885 RESID 31 (Y): CB 39.905 39.905 37.232 2.673 RESID 31 (Y): H 7.368 7.368 7.144 0.224 RESID 32 (L): N 120.286 120.286 124.366 -4.080 RESID 32 (L): HA 4.766 4.766 4.177 0.589 RESID 32 (L): CA 50.290 50.290 55.196 -4.906 RESID 32 (L): CB 42.846 42.846 41.952 0.894 RESID 32 (L): H 8.442 8.442 8.314 0.128 RESID 33 (S): N 120.490 120.490 119.750 0.740 RESID 33 (S): HA 4.045 4.045 4.458 -0.413 RESID 33 (S): CA 54.957 54.957 57.771 -2.814 RESID 33 (S): CB 63.875 63.875 64.453 -0.578 RESID 33 (S): H 9.439 9.439 8.358 1.081 RESID 34 (L): N 121.725 121.725 121.985 -0.260 RESID 34 (L): HA 4.059 4.059 4.159 -0.100 RESID 34 (L): CA 56.683 56.683 58.541 -1.858 RESID 34 (L): CB 38.920 38.920 41.068 -2.148 RESID 34 (L): H 8.886 8.886 8.711 0.175 RESID 35 (T): N 113.779 113.779 113.050 0.729 RESID 35 (T): HA 4.047 4.047 4.153 -0.106 RESID 35 (T): CA 63.322 63.322 65.169 -1.847 RESID 35 (T): CB 65.973 65.973 68.812 -2.839 RESID 35 (T): H 8.142 8.142 8.170 -0.028 RESID 36 (E): N 122.728 122.728 119.261 3.467 RESID 36 (E): HA 4.036 4.036 4.278 -0.242 RESID 36 (E): CA 56.454 56.454 58.743 -2.289 RESID 36 (E): CB 27.949 27.949 29.536 -1.587 RESID 36 (E): H 7.658 7.658 8.153 -0.495 RESID 37 (R): N 118.862 118.862 122.289 -3.427 RESID 37 (R): HA 3.842 3.842 4.123 -0.281 RESID 37 (R): CA 57.537 57.537 59.629 -2.092 RESID 37 (R): CB 28.496 28.496 30.330 -1.834 RESID 37 (R): H 8.762 8.762 8.412 0.350 RESID 38 (S): N 113.126 113.126 112.564 0.562 RESID 38 (S): HA 4.039 4.039 4.314 -0.275 RESID 38 (S): CA 60.349 60.349 60.181 0.168 RESID 38 (S): CB 65.383 65.383 62.870 2.513 RESID 38 (S): H 7.989 7.989 7.722 0.267 RESID 39 (Q): N 121.461 121.461 120.943 0.518 RESID 39 (Q): HA 4.176 4.176 4.136 0.040 RESID 39 (Q): CA 56.766 56.766 58.596 -1.830 RESID 39 (Q): CB 25.985 25.985 28.972 -2.987 RESID 39 (Q): H 8.017 8.017 7.574 0.443 RESID 40 (I): N 121.303 121.303 121.183 0.120 RESID 40 (I): HA 3.943 3.943 3.692 0.251 RESID 40 (I): CA 62.170 62.170 64.811 -2.642 RESID 40 (I): CB 35.984 35.984 37.455 -1.471 RESID 40 (I): H 8.290 8.290 7.904 0.386 RESID 41 (A): N 121.610 121.610 119.750 1.860 RESID 41 (A): HA 3.757 3.757 4.031 -0.274 RESID 41 (A): CA 53.812 53.812 53.842 -0.030 RESID 41 (A): CB 15.288 15.288 18.847 -3.559 RESID 41 (A): H 8.201 8.201 7.859 0.342 RESID 42 (H): N 114.498 114.498 114.337 0.161 RESID 42 (H): HA 3.751 3.751 4.692 -0.941 RESID 42 (H): CA 53.713 53.713 55.350 -1.637 RESID 42 (H): CB 25.282 25.282 30.140 -4.858 RESID 42 (H): H 8.136 8.136 7.884 0.252 RESID 43 (A): N 121.763 121.763 121.364 0.399 RESID 43 (A): HA 4.118 4.118 4.476 -0.358 RESID 43 (A): CA 52.521 52.521 52.863 -0.342 RESID 43 (A): CB 16.046 16.046 20.148 -4.102 RESID 43 (A): H 8.181 8.181 7.997 0.184 RESID 44 (L): N 114.063 114.063 119.899 -5.836 RESID 44 (L): HA 4.416 4.416 4.026 0.390 RESID 44 (L): CA 51.814 51.814 56.789 -4.975 RESID 44 (L): CB 40.181 40.181 42.624 -2.443 RESID 44 (L): H 8.016 8.016 7.603 0.413 RESID 45 (K): N 116.933 116.933 113.843 3.090 RESID 45 (K): HA 4.026 4.026 4.369 -0.343 RESID 45 (K): CA 54.887 54.887 56.110 -1.223 RESID 45 (K): CB 26.031 26.031 34.004 -7.973 RESID 45 (K): H 7.867 7.867 8.188 -0.321 RESID 46 (L): N 119.776 119.776 120.310 -0.534 RESID 46 (L): HA 4.937 4.937 4.601 0.336 RESID 46 (L): CA 49.983 49.983 53.781 -3.798 RESID 46 (L): CB 45.389 45.389 43.277 2.112 RESID 46 (L): H 8.517 8.517 7.962 0.555 RESID 47 (S): N 114.945 114.945 117.481 -2.536 RESID 47 (S): HA 4.856 4.856 4.561 0.295 RESID 47 (S): CA 54.112 54.112 58.367 -4.255 RESID 47 (S): CB 62.635 62.635 64.317 -1.682 RESID 47 (S): H 9.225 9.225 8.599 0.626 RESID 48 (E): N 122.216 122.216 126.301 -4.085 RESID 48 (E): HA 3.778 3.778 3.996 -0.218 RESID 48 (E): CA 58.893 58.893 60.202 -1.309 RESID 48 (E): CB 27.002 27.002 29.465 -2.463 RESID 48 (E): H 9.278 9.278 9.175 0.103 RESID 49 (V): N 118.235 118.235 120.157 -1.922 RESID 49 (V): HA 3.854 3.854 3.782 0.072 RESID 49 (V): CA 63.808 63.808 65.944 -2.136 RESID 49 (V): CB 29.556 29.556 31.409 -1.853 RESID 49 (V): H 7.993 7.993 8.032 -0.039 RESID 50 (Q): N 119.879 119.879 118.927 0.952 RESID 50 (Q): HA 4.296 4.296 4.166 0.130 RESID 50 (Q): CA 57.495 57.495 58.855 -1.360 RESID 50 (Q): CB 27.381 27.381 28.043 -0.662 RESID 50 (Q): H 7.705 7.705 8.520 -0.815 RESID 51 (V): N 117.905 117.905 120.093 -2.188 RESID 51 (V): HA 3.818 3.818 4.000 -0.182 RESID 51 (V): CA 64.839 64.839 66.350 -1.511 RESID 51 (V): CB 29.968 29.968 31.569 -1.601 RESID 51 (V): H 7.629 7.629 8.082 -0.453 RESID 52 (K): N 120.669 120.669 120.291 0.378 RESID 52 (K): HA 4.168 4.168 4.227 -0.059 RESID 52 (K): CA 57.489 57.489 59.658 -2.169 RESID 52 (K): CB 30.473 30.473 32.408 -1.935 RESID 52 (K): H 8.802 8.802 8.079 0.723 RESID 53 (I): N 120.041 120.041 117.502 2.539 RESID 53 (I): HA 3.710 3.710 4.053 -0.343 RESID 53 (I): CA 61.549 61.549 63.515 -1.966 RESID 53 (I): CB 35.022 35.022 37.833 -2.811 RESID 53 (I): H 8.711 8.711 7.646 1.065 RESID 54 (W): N 123.292 123.292 122.555 0.737 RESID 54 (W): HA 4.731 4.731 4.336 0.395 RESID 54 (W): CA 60.105 60.105 61.719 -1.614 RESID 54 (W): CB 26.108 26.108 29.436 -3.328 RESID 54 (W): H 8.467 8.467 7.928 0.539 RESID 55 (F): N 118.279 118.279 117.394 0.885 RESID 55 (F): HA 3.801 3.801 4.171 -0.370 RESID 55 (F): CA 61.097 61.097 61.698 -0.601 RESID 55 (F): CB 36.812 36.812 38.548 -1.736 RESID 55 (F): H 8.923 8.923 7.945 0.978 RESID 56 (Q): N 117.830 117.830 118.373 -0.543 RESID 56 (Q): HA 4.036 4.036 4.126 -0.090 RESID 56 (Q): CA 57.329 57.329 58.373 -1.044 RESID 56 (Q): CB 25.312 25.312 28.374 -3.062 RESID 56 (Q): H 7.994 7.994 7.928 0.066 RESID 57 (N): N 119.840 119.840 117.444 2.396 RESID 57 (N): HA 4.632 4.632 4.574 0.058 RESID 57 (N): CA 55.637 55.637 55.451 0.186 RESID 57 (N): CB 35.824 35.824 39.082 -3.258 RESID 57 (N): H 8.715 8.715 7.701 1.014 RESID 58 (R): N 125.366 125.366 119.373 5.993 RESID 58 (R): HA 3.656 3.656 3.862 -0.206 RESID 58 (R): CA 53.865 53.865 56.951 -3.086 RESID 58 (R): CB 25.436 25.436 29.025 -3.589 RESID 58 (R): H 8.806 8.806 7.280 1.526 RESID 59 (R): N 120.172 120.172 117.928 2.244 RESID 59 (R): CB 29.582 29.582 30.634 -1.052 RESID 59 (R): H 8.345 8.345 7.625 0.720 RESID 60 (A): N 122.418 122.418 122.154 0.264 RESID 60 (A): HA 4.420 4.420 4.197 0.223 RESID 60 (A): CA 53.005 53.005 54.438 -1.433 RESID 60 (A): CB 15.567 15.567 18.460 -2.893 RESID 60 (A): H 7.587 7.587 7.819 -0.232 RESID 61 (K): N 119.912 119.912 119.504 0.408 RESID 61 (K): HA 4.003 4.003 3.822 0.181 RESID 61 (K): CA 57.164 57.164 59.609 -2.445 RESID 61 (K): CB 30.390 30.390 31.639 -1.249 RESID 61 (K): H 7.856 7.856 7.901 -0.045 RESID 62 (W): N 119.782 119.782 117.352 2.430 RESID 62 (W): HA 4.535 4.535 4.425 0.110 RESID 62 (W): CA 57.359 57.359 59.288 -1.929 RESID 62 (W): CB 27.020 27.020 29.044 -2.025 RESID 62 (W): H 8.265 8.265 7.419 0.846 RESID 63 (K): N 117.139 117.139 119.422 -2.283 RESID 63 (K): HA 3.713 3.713 3.997 -0.284 RESID 63 (K): CA 56.518 56.518 59.852 -3.334 RESID 63 (K): CB 30.224 30.224 32.163 -1.939 RESID 63 (K): H 8.262 8.262 7.773 0.489 RESID 64 (R): N 118.868 118.868 119.745 -0.877 RESID 64 (R): HA 4.192 4.192 4.138 0.054 RESID 64 (R): CA 56.249 56.249 58.593 -2.344 RESID 64 (R): CB 28.227 28.227 29.655 -1.429 RESID 64 (R): H 7.737 7.737 8.311 -0.574 RESID 65 (I): N 119.744 119.744 117.478 2.266 RESID 65 (I): HA 4.012 4.012 4.155 -0.143 RESID 65 (I): CA 60.187 60.187 62.571 -2.384 RESID 65 (I): CB 35.588 35.588 38.545 -2.957 RESID 65 (I): H 8.010 8.010 7.992 0.018 RESID 66 (K): N 122.316 122.316 119.936 2.380 RESID 66 (K): HA 4.106 4.106 4.512 -0.406 RESID 66 (K): CA 54.657 54.657 54.944 -0.287 RESID 66 (K): CB 29.634 29.634 32.751 -3.117 RESID 66 (K): H 8.055 8.055 7.856 0.199 RESID 67 (A): N 122.520 122.520 122.811 -0.291 RESID 67 (A): HA 4.291 4.291 4.476 -0.185 RESID 67 (A): CA 50.463 50.463 52.435 -1.972 RESID 67 (A): CB 16.535 16.535 18.621 -2.086 RESID 67 (A): H 7.846 7.846 7.809 0.037 RESID 68 (G): N 106.371 106.371 110.258 -3.887 RESID 68 (G): CA 42.991 42.991 44.614 -1.623 RESID 68 (G): H 8.053 8.053 8.367 -0.314 RESID 69 (N): N 118.766 118.766 118.741 0.025 RESID 69 (N): HA 4.832 4.832 4.910 -0.078 RESID 69 (N): CA 50.749 50.749 52.564 -1.815 RESID 69 (N): CB 36.737 36.737 41.105 -4.368 RESID 69 (N): H 8.166 8.166 7.983 0.183 RESID 70 (V): N 119.471 119.471 122.316 -2.845 RESID 70 (V): HA 4.265 4.265 4.151 0.114 RESID 70 (V): CA 59.765 59.765 63.273 -3.508 RESID 70 (V): CB 30.482 30.482 31.964 -1.482 RESID 70 (V): H 8.087 8.087 8.398 -0.311 N HA C CA CB H RESID 4 (G): 2.348 ----- ----- -1.823 ----- 0.527 RESID 5 (G): 1.590 ----- ----- -2.213 ----- 0.007 RESID 6 (K): -1.437 0.094 ----- -2.167 -0.714 0.294 RESID 7 (S): -2.612 0.250 ----- -3.425 -2.034 -0.099 RESID 8 (R): ----- 0.194 ----- -2.380 -2.276 ----- RESID 9 (R): -0.761 0.146 ----- -1.723 -1.696 0.509 RESID 10 (R): -4.125 0.091 ----- -2.459 -1.135 -0.246 RESID 11 (R): -1.717 -0.189 ----- -3.132 -0.431 0.279 RESID 12 (T): 10.013 -0.582 ----- 1.625 -2.897 0.471 RESID 13 (A): 6.326 0.223 ----- -4.046 -2.027 0.347 RESID 14 (F): 6.449 -0.045 ----- 0.312 -2.236 1.093 RESID 15 (T): 2.032 -0.123 ----- -1.335 -3.523 0.903 RESID 16 (S): 0.804 0.445 ----- -1.346 -3.089 0.300 RESID 17 (E): 1.176 -0.337 ----- 0.957 -3.119 0.951 RESID 18 (Q): -0.355 -0.371 ----- -0.808 2.856 0.203 RESID 19 (L): -4.288 -0.369 ----- -1.506 -1.982 0.219 RESID 20 (L): 0.933 0.007 ----- -1.817 -2.172 -0.153 RESID 21 (E): 1.880 -0.096 ----- -1.124 -2.489 -0.194 RESID 22 (L): 0.926 -0.280 ----- -2.047 -6.328 0.865 RESID 23 (E): -0.663 -0.103 ----- -2.824 -2.575 0.308 RESID 24 (K): 2.741 -0.106 ----- -1.167 ----- -0.401 RESID 25 (E): -1.214 0.284 ----- -2.551 -2.337 0.263 RESID 26 (F): 4.960 0.000 ----- -1.722 2.415 1.186 RESID 27 (H): -0.784 -0.646 ----- -0.573 -3.563 0.419 RESID 28 (C): -1.603 -0.112 ----- -5.364 8.585 -0.529 RESID 29 (K): 3.385 -0.067 ----- -1.005 -1.198 0.965 RESID 30 (K): 1.374 -0.182 ----- -1.993 -2.376 -0.101 RESID 31 (Y): -2.863 -0.243 ----- -1.885 2.673 0.224 RESID 32 (L): -4.080 0.589 ----- -4.906 0.894 0.128 RESID 33 (S): 0.740 -0.413 ----- -2.814 -0.578 1.081 RESID 34 (L): -0.260 -0.100 ----- -1.858 -2.148 0.175 RESID 35 (T): 0.729 -0.106 ----- -1.847 -2.839 -0.028 RESID 36 (E): 3.467 -0.242 ----- -2.289 -1.587 -0.495 RESID 37 (R): -3.427 -0.281 ----- -2.092 -1.834 0.350 RESID 38 (S): 0.562 -0.275 ----- 0.168 2.513 0.267 RESID 39 (Q): 0.518 0.040 ----- -1.830 -2.987 0.443 RESID 40 (I): 0.120 0.251 ----- -2.642 -1.471 0.386 RESID 41 (A): 1.860 -0.274 ----- -0.030 -3.559 0.342 RESID 42 (H): 0.161 -0.941 ----- -1.637 -4.858 0.252 RESID 43 (A): 0.399 -0.358 ----- -0.342 -4.102 0.184 RESID 44 (L): -5.836 0.390 ----- -4.975 -2.443 0.413 RESID 45 (K): 3.090 -0.343 ----- -1.223 -7.973 -0.321 RESID 46 (L): -0.534 0.336 ----- -3.798 2.112 0.555 RESID 47 (S): -2.536 0.295 ----- -4.255 -1.682 0.626 RESID 48 (E): -4.085 -0.218 ----- -1.309 -2.463 0.103 RESID 49 (V): -1.922 0.072 ----- -2.136 -1.853 -0.039 RESID 50 (Q): 0.952 0.130 ----- -1.360 -0.662 -0.815 RESID 51 (V): -2.188 -0.182 ----- -1.511 -1.601 -0.453 RESID 52 (K): 0.378 -0.059 ----- -2.169 -1.935 0.723 RESID 53 (I): 2.539 -0.343 ----- -1.966 -2.811 1.065 RESID 54 (W): 0.737 0.395 ----- -1.614 -3.328 0.539 RESID 55 (F): 0.885 -0.370 ----- -0.601 -1.736 0.978 RESID 56 (Q): -0.543 -0.090 ----- -1.044 -3.062 0.066 RESID 57 (N): 2.396 0.058 ----- 0.186 -3.258 1.014 RESID 58 (R): 5.993 -0.206 ----- -3.086 -3.589 1.526 RESID 59 (R): 2.244 ----- ----- ----- -1.052 0.720 RESID 60 (A): 0.264 0.223 ----- -1.433 -2.893 -0.232 RESID 61 (K): 0.408 0.181 ----- -2.445 -1.249 -0.045 RESID 62 (W): 2.430 0.110 ----- -1.929 -2.025 0.846 RESID 63 (K): -2.283 -0.284 ----- -3.334 -1.939 0.489 RESID 64 (R): -0.877 0.054 ----- -2.344 -1.429 -0.574 RESID 65 (I): 2.266 -0.143 ----- -2.384 -2.957 0.018 RESID 66 (K): 2.380 -0.406 ----- -0.287 -3.117 0.199 RESID 67 (A): -0.291 -0.185 ----- -1.972 -2.086 0.037 RESID 68 (G): -3.887 ----- ----- -1.623 ----- -0.314 RESID 69 (N): 0.025 -0.078 ----- -1.815 -4.368 0.183 RESID 70 (V): -2.845 0.114 ----- -3.508 -1.482 -0.311 DATA CS_STAT_INFO N RMS: 2.837 ppm Count: 66 Average Difference: -0.371 +/- 2.835 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 64 Average Difference: 0.074 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.296 ppm Count: 67 Average Difference: 1.901 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 2.949 ppm Count: 64 Average Difference: 1.876 +/- 2.294 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 66 Average Difference: -0.283 +/- 0.486 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.542 -0.043 RESID 3 (P): CA 61.077 61.077 63.197 -2.120 RESID 3 (P): CB 29.635 29.635 32.468 -2.833 RESID 4 (G): N 109.482 109.482 109.720 -0.238 RESID 4 (G): CA 42.963 42.963 44.872 -1.909 RESID 4 (G): H 8.521 8.521 8.202 0.319 RESID 5 (G): N 108.605 108.605 107.325 1.280 RESID 5 (G): CA 42.869 42.869 44.880 -2.011 RESID 5 (G): H 8.245 8.245 7.990 0.255 RESID 6 (K): N 120.900 120.900 121.213 -0.313 RESID 6 (K): HA 4.454 4.454 4.585 -0.131 RESID 6 (K): CA 53.594 53.594 55.686 -2.092 RESID 6 (K): CB 31.034 31.034 34.837 -3.804 RESID 6 (K): H 8.201 8.201 8.297 -0.096 RESID 7 (S): N 118.055 118.055 116.630 1.425 RESID 7 (S): HA 4.533 4.533 4.600 -0.067 RESID 7 (S): CA 55.637 55.637 57.622 -1.985 RESID 7 (S): CB 61.343 61.343 64.756 -3.413 RESID 7 (S): H 8.425 8.425 8.321 0.104 RESID 8 (R): HA 4.547 4.547 4.456 0.091 RESID 8 (R): CA 53.146 53.146 56.102 -2.956 RESID 8 (R): CB 29.317 29.317 29.170 0.147 RESID 9 (R): N 124.954 124.954 123.262 1.692 RESID 9 (R): HA 4.321 4.321 4.528 -0.207 RESID 9 (R): CA 54.049 54.049 54.477 -0.428 RESID 9 (R): CB 28.705 28.705 33.090 -4.385 RESID 9 (R): H 9.037 9.037 7.980 1.057 RESID 10 (R): N 122.493 122.493 123.430 -0.937 RESID 10 (R): HA 4.322 4.322 4.157 0.165 RESID 10 (R): CA 53.971 53.971 57.084 -3.114 RESID 10 (R): CB 28.386 28.386 28.792 -0.406 RESID 10 (R): H 8.350 8.350 8.568 -0.218 RESID 11 (R): N 123.361 123.361 123.113 0.248 RESID 11 (R): HA 4.312 4.312 4.499 -0.187 RESID 11 (R): CA 53.146 53.146 55.260 -2.114 RESID 11 (R): CB 30.162 30.162 30.373 -0.211 RESID 11 (R): H 8.508 8.508 8.076 0.432 RESID 12 (T): N 126.287 126.287 117.525 8.762 RESID 12 (T): HA 3.790 3.790 3.934 -0.144 RESID 12 (T): CA 62.948 62.948 62.859 0.089 RESID 12 (T): CB 66.854 66.854 69.326 -2.472 RESID 12 (T): H 8.068 8.068 7.772 0.296 RESID 13 (A): N 129.745 129.745 127.640 2.105 RESID 13 (A): HA 4.664 4.664 4.541 0.123 RESID 13 (A): CA 47.602 47.602 51.436 -3.834 RESID 13 (A): CB 16.412 16.412 18.492 -2.080 RESID 13 (A): H 8.317 8.317 7.922 0.395 RESID 14 (F): N 124.589 124.589 117.693 6.896 RESID 14 (F): HA 4.708 4.708 5.725 -1.017 RESID 14 (F): CA 56.288 56.288 54.877 1.411 RESID 14 (F): CB 38.229 38.229 41.256 -3.027 RESID 14 (F): H 8.594 8.594 7.376 1.218 RESID 15 (T): N 113.746 113.746 111.893 1.853 RESID 15 (T): HA 4.575 4.575 4.769 -0.194 RESID 15 (T): CA 58.027 58.027 60.222 -2.195 RESID 15 (T): CB 68.256 68.256 71.637 -3.381 RESID 15 (T): H 9.053 9.053 8.374 0.679 RESID 16 (S): N 116.624 116.624 116.757 -0.133 RESID 16 (S): HA 4.713 4.713 4.309 0.404 RESID 16 (S): CA 59.750 59.750 61.584 -1.835 RESID 16 (S): CB 59.639 59.639 63.111 -3.471 RESID 16 (S): H 9.092 9.092 8.786 0.306 RESID 17 (E): N 120.287 120.287 122.442 -2.155 RESID 17 (E): HA 4.081 4.081 4.021 0.060 RESID 17 (E): CA 57.565 57.565 59.531 -1.966 RESID 17 (E): CB 26.998 26.998 29.240 -2.242 RESID 17 (E): H 8.560 8.560 8.092 0.468 RESID 18 (Q): N 118.169 118.169 119.544 -1.375 RESID 18 (Q): HA 3.898 3.898 3.945 -0.047 RESID 18 (Q): CA 56.609 56.609 58.474 -1.865 RESID 18 (Q): CB 32.647 32.647 28.749 3.898 RESID 18 (Q): H 7.769 7.769 7.640 0.129 RESID 19 (L): N 116.929 116.929 120.138 -3.209 RESID 19 (L): HA 3.655 3.655 3.911 -0.256 RESID 19 (L): CA 55.390 55.390 57.019 -1.629 RESID 19 (L): CB 39.414 39.414 41.285 -1.871 RESID 19 (L): H 8.227 8.227 8.140 0.087 RESID 20 (L): N 118.864 118.864 119.865 -1.001 RESID 20 (L): HA 4.034 4.034 3.843 0.191 RESID 20 (L): CA 55.765 55.765 58.018 -2.253 RESID 20 (L): CB 39.758 39.758 41.570 -1.812 RESID 20 (L): H 8.037 8.037 7.661 0.376 RESID 21 (E): N 118.147 118.147 118.725 -0.578 RESID 21 (E): HA 4.159 4.159 4.048 0.111 RESID 21 (E): CA 56.062 56.062 59.566 -3.503 RESID 21 (E): CB 27.576 27.576 29.280 -1.704 RESID 21 (E): H 7.491 7.491 7.565 -0.074 RESID 22 (L): N 122.316 122.316 120.083 2.233 RESID 22 (L): HA 3.534 3.534 3.815 -0.281 RESID 22 (L): CA 56.091 56.091 57.844 -1.753 RESID 22 (L): CB 35.557 35.557 41.188 -5.631 RESID 22 (L): H 8.254 8.254 7.332 0.922 RESID 23 (E): N 117.645 117.645 118.816 -1.171 RESID 23 (E): HA 4.319 4.319 4.260 0.059 RESID 23 (E): CA 56.627 56.627 59.357 -2.730 RESID 23 (E): CB 26.800 26.800 29.374 -2.574 RESID 23 (E): H 8.084 8.084 8.190 -0.106 RESID 24 (K): N 120.989 120.989 120.293 0.696 RESID 24 (K): HA 4.088 4.088 3.991 0.097 RESID 24 (K): CA 57.392 57.392 59.801 -2.409 RESID 24 (K): H 7.884 7.884 8.312 -0.428 RESID 25 (E): N 119.686 119.686 119.131 0.555 RESID 25 (E): HA 4.325 4.325 4.099 0.226 RESID 25 (E): CA 56.529 56.529 59.298 -2.769 RESID 25 (E): CB 26.344 26.344 29.441 -3.097 RESID 25 (E): H 8.179 8.179 7.839 0.340 RESID 26 (F): N 121.229 121.229 117.928 3.301 RESID 26 (F): HA 4.769 4.769 4.628 0.141 RESID 26 (F): CA 57.746 57.746 60.332 -2.586 RESID 26 (F): CB 41.554 41.554 39.412 2.142 RESID 26 (F): H 8.896 8.896 7.845 1.051 RESID 27 (H): N 115.789 115.789 116.941 -1.152 RESID 27 (H): HA 4.069 4.069 4.551 -0.482 RESID 27 (H): CA 56.598 56.598 58.291 -1.693 RESID 27 (H): CB 27.235 27.235 30.756 -3.522 RESID 27 (H): H 8.110 8.110 7.849 0.261 RESID 28 (C): N 115.311 115.311 117.003 -1.692 RESID 28 (C): HA 4.553 4.553 4.611 -0.058 RESID 28 (C): CA 54.270 54.270 59.181 -4.911 RESID 28 (C): CB 39.551 39.551 30.229 9.322 RESID 28 (C): H 7.470 7.470 7.757 -0.287 RESID 29 (K): N 122.013 122.013 121.048 0.965 RESID 29 (K): HA 4.412 4.412 4.355 0.057 RESID 29 (K): CA 53.840 53.840 54.799 -0.959 RESID 29 (K): CB 32.448 32.448 31.847 0.601 RESID 29 (K): H 8.648 8.648 8.059 0.589 RESID 30 (K): N 117.519 117.519 124.251 -6.732 RESID 30 (K): HA 3.837 3.837 3.925 -0.088 RESID 30 (K): CA 53.748 53.748 57.500 -3.752 RESID 30 (K): CB 30.195 30.195 32.865 -2.670 RESID 30 (K): H 7.887 7.887 8.753 -0.866 RESID 31 (Y): N 112.770 112.770 112.882 -0.112 RESID 31 (Y): HA 4.591 4.591 4.514 0.077 RESID 31 (Y): CA 53.415 53.415 54.447 -1.032 RESID 31 (Y): CB 39.905 39.905 39.478 0.427 RESID 31 (Y): H 7.368 7.368 6.936 0.432 RESID 32 (L): N 120.286 120.286 125.648 -5.362 RESID 32 (L): HA 4.766 4.766 4.328 0.438 RESID 32 (L): CA 50.290 50.290 54.340 -4.050 RESID 32 (L): CB 42.846 42.846 42.461 0.385 RESID 32 (L): H 8.442 8.442 8.308 0.134 RESID 33 (S): N 120.490 120.490 121.229 -0.739 RESID 33 (S): HA 4.045 4.045 4.446 -0.401 RESID 33 (S): CA 54.957 54.957 57.610 -2.653 RESID 33 (S): CB 63.875 63.875 64.075 -0.200 RESID 33 (S): H 9.439 9.439 8.262 1.177 RESID 34 (L): N 121.725 121.725 122.542 -0.817 RESID 34 (L): HA 4.059 4.059 4.173 -0.114 RESID 34 (L): CA 56.683 56.683 58.353 -1.670 RESID 34 (L): CB 38.920 38.920 40.745 -1.825 RESID 34 (L): H 8.886 8.886 8.624 0.262 RESID 35 (T): N 113.779 113.779 113.185 0.594 RESID 35 (T): HA 4.047 4.047 4.194 -0.147 RESID 35 (T): CA 63.322 63.322 65.468 -2.146 RESID 35 (T): CB 65.973 65.973 68.769 -2.796 RESID 35 (T): H 8.142 8.142 7.860 0.282 RESID 36 (E): N 122.728 122.728 122.425 0.303 RESID 36 (E): HA 4.036 4.036 4.057 -0.021 RESID 36 (E): CA 56.454 56.454 59.816 -3.362 RESID 36 (E): CB 27.949 27.949 28.977 -1.028 RESID 36 (E): H 7.658 7.658 8.680 -1.022 RESID 37 (R): N 118.862 118.862 119.678 -0.816 RESID 37 (R): HA 3.842 3.842 4.224 -0.382 RESID 37 (R): CA 57.537 57.537 58.453 -0.916 RESID 37 (R): CB 28.496 28.496 29.987 -1.491 RESID 37 (R): H 8.762 8.762 8.013 0.749 RESID 38 (S): N 113.126 113.126 114.667 -1.541 RESID 38 (S): HA 4.039 4.039 4.607 -0.568 RESID 38 (S): CA 60.349 60.349 59.750 0.599 RESID 38 (S): CB 65.383 65.383 63.712 1.671 RESID 38 (S): H 7.989 7.989 7.778 0.211 RESID 39 (Q): N 121.461 121.461 123.077 -1.616 RESID 39 (Q): HA 4.176 4.176 4.039 0.137 RESID 39 (Q): CA 56.766 56.766 59.201 -2.435 RESID 39 (Q): CB 25.985 25.985 28.601 -2.616 RESID 39 (Q): H 8.017 8.017 7.884 0.133 RESID 40 (I): N 121.303 121.303 118.452 2.851 RESID 40 (I): HA 3.943 3.943 3.766 0.177 RESID 40 (I): CA 62.170 62.170 64.631 -2.461 RESID 40 (I): CB 35.984 35.984 37.432 -1.448 RESID 40 (I): H 8.290 8.290 8.003 0.287 RESID 41 (A): N 121.610 121.610 122.513 -0.903 RESID 41 (A): HA 3.757 3.757 3.976 -0.219 RESID 41 (A): CA 53.812 53.812 54.898 -1.085 RESID 41 (A): CB 15.288 15.288 18.148 -2.860 RESID 41 (A): H 8.201 8.201 8.057 0.144 RESID 42 (H): N 114.498 114.498 114.897 -0.399 RESID 42 (H): HA 3.751 3.751 4.494 -0.743 RESID 42 (H): CA 53.713 53.713 55.413 -1.700 RESID 42 (H): CB 25.282 25.282 30.553 -5.271 RESID 42 (H): H 8.136 8.136 7.932 0.204 RESID 43 (A): N 121.763 121.763 123.041 -1.278 RESID 43 (A): HA 4.118 4.118 4.182 -0.064 RESID 43 (A): CA 52.521 52.521 54.474 -1.953 RESID 43 (A): CB 16.046 16.046 19.753 -3.707 RESID 43 (A): H 8.181 8.181 7.729 0.452 RESID 44 (L): N 114.063 114.063 118.165 -4.102 RESID 44 (L): HA 4.416 4.416 4.398 0.018 RESID 44 (L): CA 51.814 51.814 55.804 -3.990 RESID 44 (L): CB 40.181 40.181 42.186 -2.005 RESID 44 (L): H 8.016 8.016 7.598 0.418 RESID 45 (K): N 116.933 116.933 115.051 1.882 RESID 45 (K): HA 4.026 4.026 4.388 -0.362 RESID 45 (K): CA 54.887 54.887 56.467 -1.580 RESID 45 (K): CB 26.031 26.031 32.561 -6.530 RESID 45 (K): H 7.867 7.867 8.213 -0.346 RESID 46 (L): N 119.776 119.776 121.381 -1.605 RESID 46 (L): HA 4.937 4.937 4.417 0.520 RESID 46 (L): CA 49.983 49.983 54.825 -4.842 RESID 46 (L): CB 45.389 45.389 42.565 2.824 RESID 46 (L): H 8.517 8.517 7.681 0.836 RESID 47 (S): N 114.945 114.945 115.205 -0.260 RESID 47 (S): HA 4.856 4.856 4.713 0.143 RESID 47 (S): CA 54.112 54.112 56.739 -2.627 RESID 47 (S): CB 62.635 62.635 63.864 -1.229 RESID 47 (S): H 9.225 9.225 8.492 0.733 RESID 48 (E): N 122.216 122.216 128.069 -5.853 RESID 48 (E): HA 3.778 3.778 3.995 -0.217 RESID 48 (E): CA 58.893 58.893 59.776 -0.883 RESID 48 (E): CB 27.002 27.002 29.473 -2.471 RESID 48 (E): H 9.278 9.278 9.143 0.135 RESID 49 (V): N 118.235 118.235 117.290 0.945 RESID 49 (V): HA 3.854 3.854 3.922 -0.068 RESID 49 (V): CA 63.808 63.808 64.902 -1.094 RESID 49 (V): CB 29.556 29.556 31.276 -1.720 RESID 49 (V): H 7.993 7.993 7.965 0.028 RESID 50 (Q): N 119.879 119.879 118.069 1.810 RESID 50 (Q): HA 4.296 4.296 4.341 -0.045 RESID 50 (Q): CA 57.495 57.495 57.389 0.106 RESID 50 (Q): CB 27.381 27.381 29.894 -2.513 RESID 50 (Q): H 7.705 7.705 7.790 -0.085 RESID 51 (V): N 117.905 117.905 121.414 -3.509 RESID 51 (V): HA 3.818 3.818 3.691 0.127 RESID 51 (V): CA 64.839 64.839 66.708 -1.869 RESID 51 (V): CB 29.968 29.968 31.701 -1.732 RESID 51 (V): H 7.629 7.629 8.261 -0.632 RESID 52 (K): N 120.669 120.669 120.069 0.600 RESID 52 (K): HA 4.168 4.168 4.454 -0.286 RESID 52 (K): CA 57.489 57.489 59.476 -1.987 RESID 52 (K): CB 30.473 30.473 32.013 -1.540 RESID 52 (K): H 8.802 8.802 8.128 0.674 RESID 53 (I): N 120.041 120.041 118.939 1.102 RESID 53 (I): HA 3.710 3.710 4.057 -0.347 RESID 53 (I): CA 61.549 61.549 63.884 -2.335 RESID 53 (I): CB 35.022 35.022 37.927 -2.905 RESID 53 (I): H 8.711 8.711 7.623 1.088 RESID 54 (W): N 123.292 123.292 122.563 0.729 RESID 54 (W): HA 4.731 4.731 4.190 0.541 RESID 54 (W): CA 60.105 60.105 61.907 -1.802 RESID 54 (W): CB 26.108 26.108 29.259 -3.151 RESID 54 (W): H 8.467 8.467 8.031 0.436 RESID 55 (F): N 118.279 118.279 115.972 2.307 RESID 55 (F): HA 3.801 3.801 4.373 -0.572 RESID 55 (F): CA 61.097 61.097 60.902 0.195 RESID 55 (F): CB 36.812 36.812 38.180 -1.368 RESID 55 (F): H 8.923 8.923 7.148 1.775 RESID 56 (Q): N 117.830 117.830 118.709 -0.879 RESID 56 (Q): HA 4.036 4.036 4.169 -0.133 RESID 56 (Q): CA 57.329 57.329 58.580 -1.251 RESID 56 (Q): CB 25.312 25.312 28.363 -3.051 RESID 56 (Q): H 7.994 7.994 8.056 -0.062 RESID 57 (N): N 119.840 119.840 114.349 5.491 RESID 57 (N): HA 4.632 4.632 4.736 -0.104 RESID 57 (N): CA 55.637 55.637 53.633 2.004 RESID 57 (N): CB 35.824 35.824 38.972 -3.148 RESID 57 (N): H 8.715 8.715 7.716 0.999 RESID 58 (R): N 125.366 125.366 118.738 6.628 RESID 58 (R): HA 3.656 3.656 4.162 -0.506 RESID 58 (R): CA 53.865 53.865 55.318 -1.453 RESID 58 (R): CB 25.436 25.436 30.098 -4.662 RESID 58 (R): H 8.806 8.806 7.806 1.000 RESID 59 (R): N 120.172 120.172 120.759 -0.587 RESID 59 (R): CB 29.582 29.582 29.806 -0.224 RESID 59 (R): H 8.345 8.345 7.871 0.474 RESID 60 (A): N 122.418 122.418 118.030 4.388 RESID 60 (A): HA 4.420 4.420 4.542 -0.122 RESID 60 (A): CA 53.005 53.005 52.178 0.827 RESID 60 (A): CB 15.567 15.567 18.566 -2.999 RESID 60 (A): H 7.587 7.587 7.962 -0.375 RESID 61 (K): N 119.912 119.912 121.491 -1.579 RESID 61 (K): HA 4.003 4.003 3.747 0.256 RESID 61 (K): CA 57.164 57.164 59.551 -2.388 RESID 61 (K): CB 30.390 30.390 31.615 -1.225 RESID 61 (K): H 7.856 7.856 7.631 0.225 RESID 62 (W): N 119.782 119.782 117.410 2.372 RESID 62 (W): HA 4.535 4.535 4.556 -0.021 RESID 62 (W): CA 57.359 57.359 59.336 -1.976 RESID 62 (W): CB 27.020 27.020 28.808 -1.788 RESID 62 (W): H 8.265 8.265 7.695 0.570 RESID 63 (K): N 117.139 117.139 120.901 -3.762 RESID 63 (K): HA 3.713 3.713 4.074 -0.361 RESID 63 (K): CA 56.518 56.518 59.425 -2.907 RESID 63 (K): CB 30.224 30.224 32.039 -1.815 RESID 63 (K): H 8.262 8.262 7.924 0.338 RESID 64 (R): N 118.868 118.868 119.197 -0.329 RESID 64 (R): HA 4.192 4.192 4.135 0.057 RESID 64 (R): CA 56.249 56.249 58.490 -2.241 RESID 64 (R): CB 28.227 28.227 29.741 -1.514 RESID 64 (R): H 7.737 7.737 8.123 -0.386 RESID 65 (I): N 119.744 119.744 121.053 -1.309 RESID 65 (I): HA 4.012 4.012 3.914 0.098 RESID 65 (I): CA 60.187 60.187 64.439 -4.252 RESID 65 (I): CB 35.588 35.588 38.165 -2.577 RESID 65 (I): H 8.010 8.010 7.512 0.498 RESID 66 (K): N 122.316 122.316 120.566 1.750 RESID 66 (K): HA 4.106 4.106 4.227 -0.121 RESID 66 (K): CA 54.657 54.657 55.675 -1.018 RESID 66 (K): CB 29.634 29.634 31.133 -1.499 RESID 66 (K): H 8.055 8.055 8.101 -0.046 RESID 67 (A): N 122.520 122.520 122.322 0.198 RESID 67 (A): HA 4.291 4.291 4.370 -0.079 RESID 67 (A): CA 50.463 50.463 52.721 -2.258 RESID 67 (A): CB 16.535 16.535 19.369 -2.834 RESID 67 (A): H 7.846 7.846 7.804 0.042 RESID 68 (G): N 106.371 106.371 106.958 -0.587 RESID 68 (G): CA 42.991 42.991 45.236 -2.244 RESID 68 (G): H 8.053 8.053 9.306 -1.253 RESID 69 (N): N 118.766 118.766 117.454 1.312 RESID 69 (N): HA 4.832 4.832 5.134 -0.302 RESID 69 (N): CA 50.749 50.749 52.139 -1.390 RESID 69 (N): CB 36.737 36.737 41.486 -4.749 RESID 69 (N): H 8.166 8.166 8.982 -0.816 RESID 70 (V): N 119.471 119.471 120.207 -0.736 RESID 70 (V): HA 4.265 4.265 4.064 0.201 RESID 70 (V): CA 59.765 59.765 62.891 -3.126 RESID 70 (V): CB 30.482 30.482 32.290 -1.808 RESID 70 (V): H 8.087 8.087 8.794 -0.707 N HA C CA CB H RESID 4 (G): -0.238 ----- ----- -1.909 ----- 0.319 RESID 5 (G): 1.280 ----- ----- -2.011 ----- 0.255 RESID 6 (K): -0.313 -0.131 ----- -2.092 -3.804 -0.096 RESID 7 (S): 1.425 -0.067 ----- -1.985 -3.413 0.104 RESID 8 (R): ----- 0.091 ----- -2.956 0.147 ----- RESID 9 (R): 1.692 -0.207 ----- -0.428 -4.385 1.057 RESID 10 (R): -0.937 0.165 ----- -3.114 -0.406 -0.218 RESID 11 (R): 0.248 -0.187 ----- -2.114 -0.211 0.432 RESID 12 (T): 8.762 -0.144 ----- 0.089 -2.472 0.296 RESID 13 (A): 2.105 0.123 ----- -3.834 -2.080 0.395 RESID 14 (F): 6.896 -1.017 ----- 1.411 -3.027 1.218 RESID 15 (T): 1.853 -0.194 ----- -2.195 -3.381 0.679 RESID 16 (S): -0.133 0.404 ----- -1.835 -3.471 0.306 RESID 17 (E): -2.155 0.060 ----- -1.966 -2.242 0.468 RESID 18 (Q): -1.375 -0.047 ----- -1.865 3.898 0.129 RESID 19 (L): -3.209 -0.256 ----- -1.629 -1.871 0.087 RESID 20 (L): -1.001 0.191 ----- -2.253 -1.812 0.376 RESID 21 (E): -0.578 0.111 ----- -3.503 -1.704 -0.074 RESID 22 (L): 2.233 -0.281 ----- -1.753 -5.631 0.922 RESID 23 (E): -1.171 0.059 ----- -2.730 -2.574 -0.106 RESID 24 (K): 0.696 0.097 ----- -2.409 ----- -0.428 RESID 25 (E): 0.555 0.226 ----- -2.769 -3.097 0.340 RESID 26 (F): 3.301 0.141 ----- -2.586 2.142 1.051 RESID 27 (H): -1.152 -0.482 ----- -1.693 -3.522 0.261 RESID 28 (C): -1.692 -0.058 ----- -4.911 9.322 -0.287 RESID 29 (K): 0.965 0.057 ----- -0.959 0.601 0.589 RESID 30 (K): -6.732 -0.088 ----- -3.752 -2.670 -0.866 RESID 31 (Y): -0.112 0.077 ----- -1.032 0.427 0.432 RESID 32 (L): -5.362 0.438 ----- -4.050 0.385 0.134 RESID 33 (S): -0.739 -0.401 ----- -2.653 -0.200 1.177 RESID 34 (L): -0.817 -0.114 ----- -1.670 -1.825 0.262 RESID 35 (T): 0.594 -0.147 ----- -2.146 -2.796 0.282 RESID 36 (E): 0.303 -0.021 ----- -3.362 -1.028 -1.022 RESID 37 (R): -0.816 -0.382 ----- -0.916 -1.491 0.749 RESID 38 (S): -1.541 -0.568 ----- 0.599 1.671 0.211 RESID 39 (Q): -1.616 0.137 ----- -2.435 -2.616 0.133 RESID 40 (I): 2.851 0.177 ----- -2.461 -1.448 0.287 RESID 41 (A): -0.903 -0.219 ----- -1.085 -2.860 0.144 RESID 42 (H): -0.399 -0.743 ----- -1.700 -5.271 0.204 RESID 43 (A): -1.278 -0.064 ----- -1.953 -3.707 0.452 RESID 44 (L): -4.102 0.018 ----- -3.990 -2.005 0.418 RESID 45 (K): 1.882 -0.362 ----- -1.580 -6.530 -0.346 RESID 46 (L): -1.605 0.520 ----- -4.842 2.824 0.836 RESID 47 (S): -0.260 0.143 ----- -2.627 -1.229 0.733 RESID 48 (E): -5.853 -0.217 ----- -0.883 -2.471 0.135 RESID 49 (V): 0.945 -0.068 ----- -1.094 -1.720 0.028 RESID 50 (Q): 1.810 -0.045 ----- 0.106 -2.513 -0.085 RESID 51 (V): -3.509 0.127 ----- -1.869 -1.732 -0.632 RESID 52 (K): 0.600 -0.286 ----- -1.987 -1.540 0.674 RESID 53 (I): 1.102 -0.347 ----- -2.335 -2.905 1.088 RESID 54 (W): 0.729 0.541 ----- -1.802 -3.151 0.436 RESID 55 (F): 2.307 -0.572 ----- 0.195 -1.368 1.775 RESID 56 (Q): -0.879 -0.133 ----- -1.251 -3.051 -0.062 RESID 57 (N): 5.491 -0.104 ----- 2.004 -3.148 0.999 RESID 58 (R): 6.628 -0.506 ----- -1.453 -4.662 1.000 RESID 59 (R): -0.587 ----- ----- ----- -0.224 0.474 RESID 60 (A): 4.388 -0.122 ----- 0.827 -2.999 -0.375 RESID 61 (K): -1.579 0.256 ----- -2.388 -1.225 0.225 RESID 62 (W): 2.372 -0.021 ----- -1.976 -1.788 0.570 RESID 63 (K): -3.762 -0.361 ----- -2.907 -1.815 0.338 RESID 64 (R): -0.329 0.057 ----- -2.241 -1.514 -0.386 RESID 65 (I): -1.309 0.098 ----- -4.252 -2.577 0.498 RESID 66 (K): 1.750 -0.121 ----- -1.018 -1.499 -0.046 RESID 67 (A): 0.198 -0.079 ----- -2.258 -2.834 0.042 RESID 68 (G): -0.587 ----- ----- -2.244 ----- -1.253 RESID 69 (N): 1.312 -0.302 ----- -1.390 -4.749 -0.816 RESID 70 (V): -0.736 0.201 ----- -3.126 -1.808 -0.707 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 66 Average Difference: -0.120 +/- 2.711 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 64 Average Difference: 0.078 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.357 ppm Count: 67 Average Difference: 1.957 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 2.964 ppm Count: 64 Average Difference: 1.836 +/- 2.346 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 66 Average Difference: -0.246 +/- 0.561 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.495 0.004 RESID 3 (P): CA 61.077 61.077 62.867 -1.790 RESID 3 (P): CB 29.635 29.635 32.409 -2.774 RESID 4 (G): N 109.482 109.482 108.901 0.581 RESID 4 (G): CA 42.963 42.963 44.849 -1.886 RESID 4 (G): H 8.521 8.521 8.189 0.332 RESID 5 (G): N 108.605 108.605 107.353 1.252 RESID 5 (G): CA 42.869 42.869 44.341 -1.472 RESID 5 (G): H 8.245 8.245 7.915 0.330 RESID 6 (K): N 120.900 120.900 122.066 -1.166 RESID 6 (K): HA 4.454 4.454 4.421 0.033 RESID 6 (K): CA 53.594 53.594 56.614 -3.020 RESID 6 (K): CB 31.034 31.034 32.119 -1.085 RESID 6 (K): H 8.201 8.201 8.342 -0.141 RESID 7 (S): N 118.055 118.055 116.589 1.466 RESID 7 (S): HA 4.533 4.533 4.554 -0.021 RESID 7 (S): CA 55.637 55.637 58.598 -2.961 RESID 7 (S): CB 61.343 61.343 63.759 -2.416 RESID 7 (S): H 8.425 8.425 8.095 0.330 RESID 8 (R): HA 4.547 4.547 4.465 0.082 RESID 8 (R): CA 53.146 53.146 55.988 -2.842 RESID 8 (R): CB 29.317 29.317 30.510 -1.193 RESID 9 (R): N 124.954 124.954 123.458 1.496 RESID 9 (R): HA 4.321 4.321 4.131 0.190 RESID 9 (R): CA 54.049 54.049 56.599 -2.550 RESID 9 (R): CB 28.705 28.705 29.881 -1.176 RESID 9 (R): H 9.037 9.037 8.487 0.550 RESID 10 (R): N 122.493 122.493 124.228 -1.735 RESID 10 (R): HA 4.322 4.322 4.382 -0.060 RESID 10 (R): CA 53.971 53.971 56.016 -2.045 RESID 10 (R): CB 28.386 28.386 30.926 -2.540 RESID 10 (R): H 8.350 8.350 8.177 0.173 RESID 11 (R): N 123.361 123.361 120.407 2.954 RESID 11 (R): HA 4.312 4.312 4.345 -0.033 RESID 11 (R): CA 53.146 53.146 56.734 -3.588 RESID 11 (R): CB 30.162 30.162 28.896 1.266 RESID 11 (R): H 8.508 8.508 8.488 0.020 RESID 12 (T): N 126.287 126.287 114.049 12.238 RESID 12 (T): HA 3.790 3.790 4.350 -0.560 RESID 12 (T): CA 62.948 62.948 60.970 1.978 RESID 12 (T): CB 66.854 66.854 70.731 -3.877 RESID 12 (T): H 8.068 8.068 7.534 0.534 RESID 13 (A): N 129.745 129.745 125.888 3.857 RESID 13 (A): HA 4.664 4.664 4.510 0.154 RESID 13 (A): CA 47.602 47.602 51.752 -4.150 RESID 13 (A): CB 16.412 16.412 18.811 -2.399 RESID 13 (A): H 8.317 8.317 8.175 0.142 RESID 14 (F): N 124.589 124.589 120.266 4.323 RESID 14 (F): HA 4.708 4.708 4.509 0.199 RESID 14 (F): CA 56.288 56.288 56.876 -0.588 RESID 14 (F): CB 38.229 38.229 39.704 -1.475 RESID 14 (F): H 8.594 8.594 7.583 1.011 RESID 15 (T): N 113.746 113.746 114.986 -1.240 RESID 15 (T): HA 4.575 4.575 4.452 0.123 RESID 15 (T): CA 58.027 58.027 60.119 -2.092 RESID 15 (T): CB 68.256 68.256 70.972 -2.716 RESID 15 (T): H 9.053 9.053 8.124 0.929 RESID 16 (S): N 116.624 116.624 119.171 -2.547 RESID 16 (S): HA 4.713 4.713 4.236 0.477 RESID 16 (S): CA 59.750 59.750 61.315 -1.565 RESID 16 (S): CB 59.639 59.639 63.187 -3.548 RESID 16 (S): H 9.092 9.092 8.791 0.301 RESID 17 (E): N 120.287 120.287 119.487 0.800 RESID 17 (E): HA 4.081 4.081 4.152 -0.071 RESID 17 (E): CA 57.565 57.565 58.280 -0.715 RESID 17 (E): CB 26.998 26.998 29.663 -2.666 RESID 17 (E): H 8.560 8.560 7.995 0.565 RESID 18 (Q): N 118.169 118.169 117.150 1.019 RESID 18 (Q): HA 3.898 3.898 4.253 -0.355 RESID 18 (Q): CA 56.609 56.609 56.881 -0.272 RESID 18 (Q): CB 32.647 32.647 29.522 3.125 RESID 18 (Q): H 7.769 7.769 7.782 -0.013 RESID 19 (L): N 116.929 116.929 120.554 -3.625 RESID 19 (L): HA 3.655 3.655 4.239 -0.584 RESID 19 (L): CA 55.390 55.390 55.352 0.038 RESID 19 (L): CB 39.414 39.414 41.588 -2.174 RESID 19 (L): H 8.227 8.227 7.738 0.489 RESID 20 (L): N 118.864 118.864 121.794 -2.930 RESID 20 (L): HA 4.034 4.034 3.777 0.257 RESID 20 (L): CA 55.765 55.765 59.418 -3.653 RESID 20 (L): CB 39.758 39.758 41.691 -1.933 RESID 20 (L): H 8.037 8.037 7.654 0.383 RESID 21 (E): N 118.147 118.147 117.635 0.512 RESID 21 (E): HA 4.159 4.159 3.975 0.184 RESID 21 (E): CA 56.062 56.062 59.368 -3.307 RESID 21 (E): CB 27.576 27.576 29.034 -1.458 RESID 21 (E): H 7.491 7.491 8.375 -0.884 RESID 22 (L): N 122.316 122.316 120.667 1.649 RESID 22 (L): HA 3.534 3.534 3.723 -0.189 RESID 22 (L): CA 56.091 56.091 57.827 -1.736 RESID 22 (L): CB 35.557 35.557 41.530 -5.973 RESID 22 (L): H 8.254 8.254 7.823 0.431 RESID 23 (E): N 117.645 117.645 118.009 -0.364 RESID 23 (E): HA 4.319 4.319 4.137 0.182 RESID 23 (E): CA 56.627 56.627 59.286 -2.659 RESID 23 (E): CB 26.800 26.800 29.537 -2.737 RESID 23 (E): H 8.084 8.084 7.984 0.100 RESID 24 (K): N 120.989 120.989 119.236 1.753 RESID 24 (K): HA 4.088 4.088 4.135 -0.047 RESID 24 (K): CA 57.392 57.392 59.188 -1.796 RESID 24 (K): H 7.884 7.884 7.817 0.067 RESID 25 (E): N 119.686 119.686 118.604 1.082 RESID 25 (E): HA 4.325 4.325 4.202 0.123 RESID 25 (E): CA 56.529 56.529 59.100 -2.571 RESID 25 (E): CB 26.344 26.344 29.584 -3.240 RESID 25 (E): H 8.179 8.179 8.287 -0.108 RESID 26 (F): N 121.229 121.229 118.186 3.043 RESID 26 (F): HA 4.769 4.769 4.865 -0.096 RESID 26 (F): CA 57.746 57.746 56.957 0.789 RESID 26 (F): CB 41.554 41.554 38.499 3.055 RESID 26 (F): H 8.896 8.896 7.784 1.112 RESID 27 (H): N 115.789 115.789 119.493 -3.704 RESID 27 (H): HA 4.069 4.069 4.441 -0.372 RESID 27 (H): CA 56.598 56.598 58.583 -1.985 RESID 27 (H): CB 27.235 27.235 29.943 -2.708 RESID 27 (H): H 8.110 8.110 7.803 0.307 RESID 28 (C): N 115.311 115.311 116.964 -1.653 RESID 28 (C): HA 4.553 4.553 4.077 0.476 RESID 28 (C): CA 54.270 54.270 60.377 -6.106 RESID 28 (C): CB 39.551 39.551 28.576 10.976 RESID 28 (C): H 7.470 7.470 8.284 -0.814 RESID 29 (K): N 122.013 122.013 117.906 4.107 RESID 29 (K): HA 4.412 4.412 4.287 0.125 RESID 29 (K): CA 53.840 53.840 54.644 -0.804 RESID 29 (K): CB 32.448 32.448 33.574 -1.126 RESID 29 (K): H 8.648 8.648 7.392 1.256 RESID 30 (K): N 117.519 117.519 119.556 -2.037 RESID 30 (K): HA 3.837 3.837 4.008 -0.171 RESID 30 (K): CA 53.748 53.748 57.338 -3.590 RESID 30 (K): CB 30.195 30.195 32.624 -2.429 RESID 30 (K): H 7.887 7.887 8.109 -0.222 RESID 31 (Y): N 112.770 112.770 114.776 -2.006 RESID 31 (Y): HA 4.591 4.591 5.035 -0.444 RESID 31 (Y): CA 53.415 53.415 55.182 -1.768 RESID 31 (Y): CB 39.905 39.905 39.945 -0.040 RESID 31 (Y): H 7.368 7.368 6.848 0.520 RESID 32 (L): N 120.286 120.286 121.744 -1.458 RESID 32 (L): HA 4.766 4.766 4.738 0.028 RESID 32 (L): CA 50.290 50.290 54.709 -4.419 RESID 32 (L): CB 42.846 42.846 43.740 -0.894 RESID 32 (L): H 8.442 8.442 8.338 0.104 RESID 33 (S): N 120.490 120.490 120.608 -0.118 RESID 33 (S): HA 4.045 4.045 4.416 -0.371 RESID 33 (S): CA 54.957 54.957 58.746 -3.789 RESID 33 (S): CB 63.875 63.875 62.411 1.464 RESID 33 (S): H 9.439 9.439 9.411 0.028 RESID 34 (L): N 121.725 121.725 125.240 -3.515 RESID 34 (L): HA 4.059 4.059 3.882 0.177 RESID 34 (L): CA 56.683 56.683 58.400 -1.716 RESID 34 (L): CB 38.920 38.920 39.864 -0.944 RESID 34 (L): H 8.886 8.886 8.650 0.236 RESID 35 (T): N 113.779 113.779 114.853 -1.074 RESID 35 (T): HA 4.047 4.047 3.928 0.119 RESID 35 (T): CA 63.322 63.322 65.606 -2.284 RESID 35 (T): CB 65.973 65.973 68.578 -2.605 RESID 35 (T): H 8.142 8.142 8.123 0.019 RESID 36 (E): N 122.728 122.728 120.380 2.348 RESID 36 (E): HA 4.036 4.036 3.956 0.080 RESID 36 (E): CA 56.454 56.454 59.872 -3.418 RESID 36 (E): CB 27.949 27.949 29.265 -1.316 RESID 36 (E): H 7.658 7.658 8.138 -0.480 RESID 37 (R): N 118.862 118.862 118.568 0.294 RESID 37 (R): HA 3.842 3.842 3.936 -0.094 RESID 37 (R): CA 57.537 57.537 60.101 -2.564 RESID 37 (R): CB 28.496 28.496 30.045 -1.549 RESID 37 (R): H 8.762 8.762 8.409 0.353 RESID 38 (S): N 113.126 113.126 113.675 -0.549 RESID 38 (S): HA 4.039 4.039 4.323 -0.284 RESID 38 (S): CA 60.349 60.349 60.146 0.203 RESID 38 (S): CB 65.383 65.383 62.304 3.079 RESID 38 (S): H 7.989 7.989 7.694 0.295 RESID 39 (Q): N 121.461 121.461 121.377 0.084 RESID 39 (Q): HA 4.176 4.176 4.050 0.126 RESID 39 (Q): CA 56.766 56.766 58.589 -1.823 RESID 39 (Q): CB 25.985 25.985 28.875 -2.890 RESID 39 (Q): H 8.017 8.017 7.354 0.663 RESID 40 (I): N 121.303 121.303 121.071 0.232 RESID 40 (I): HA 3.943 3.943 3.575 0.368 RESID 40 (I): CA 62.170 62.170 64.965 -2.795 RESID 40 (I): CB 35.984 35.984 37.437 -1.453 RESID 40 (I): H 8.290 8.290 7.490 0.800 RESID 41 (A): N 121.610 121.610 119.613 1.997 RESID 41 (A): HA 3.757 3.757 3.961 -0.204 RESID 41 (A): CA 53.812 53.812 54.390 -0.578 RESID 41 (A): CB 15.288 15.288 18.337 -3.050 RESID 41 (A): H 8.201 8.201 7.915 0.286 RESID 42 (H): N 114.498 114.498 113.486 1.012 RESID 42 (H): HA 3.751 3.751 4.583 -0.832 RESID 42 (H): CA 53.713 53.713 55.343 -1.630 RESID 42 (H): CB 25.282 25.282 31.509 -6.227 RESID 42 (H): H 8.136 8.136 7.902 0.234 RESID 43 (A): N 121.763 121.763 122.166 -0.403 RESID 43 (A): HA 4.118 4.118 4.320 -0.202 RESID 43 (A): CA 52.521 52.521 53.716 -1.195 RESID 43 (A): CB 16.046 16.046 20.010 -3.964 RESID 43 (A): H 8.181 8.181 7.750 0.431 RESID 44 (L): N 114.063 114.063 118.895 -4.832 RESID 44 (L): HA 4.416 4.416 4.155 0.261 RESID 44 (L): CA 51.814 51.814 56.493 -4.679 RESID 44 (L): CB 40.181 40.181 43.154 -2.973 RESID 44 (L): H 8.016 8.016 7.889 0.127 RESID 45 (K): N 116.933 116.933 113.923 3.010 RESID 45 (K): HA 4.026 4.026 4.439 -0.413 RESID 45 (K): CA 54.887 54.887 56.090 -1.203 RESID 45 (K): CB 26.031 26.031 33.355 -7.324 RESID 45 (K): H 7.867 7.867 8.181 -0.314 RESID 46 (L): N 119.776 119.776 119.476 0.300 RESID 46 (L): HA 4.937 4.937 4.456 0.481 RESID 46 (L): CA 49.983 49.983 53.468 -3.485 RESID 46 (L): CB 45.389 45.389 43.444 1.945 RESID 46 (L): H 8.517 8.517 7.485 1.032 RESID 47 (S): N 114.945 114.945 114.699 0.246 RESID 47 (S): HA 4.856 4.856 4.737 0.119 RESID 47 (S): CA 54.112 54.112 57.316 -3.204 RESID 47 (S): CB 62.635 62.635 64.964 -2.329 RESID 47 (S): H 9.225 9.225 8.617 0.608 RESID 48 (E): N 122.216 122.216 126.151 -3.935 RESID 48 (E): HA 3.778 3.778 4.015 -0.237 RESID 48 (E): CA 58.893 58.893 60.358 -1.465 RESID 48 (E): CB 27.002 27.002 28.774 -1.772 RESID 48 (E): H 9.278 9.278 9.178 0.100 RESID 49 (V): N 118.235 118.235 118.573 -0.338 RESID 49 (V): HA 3.854 3.854 3.805 0.049 RESID 49 (V): CA 63.808 63.808 66.580 -2.772 RESID 49 (V): CB 29.556 29.556 31.010 -1.454 RESID 49 (V): H 7.993 7.993 8.188 -0.195 RESID 50 (Q): N 119.879 119.879 118.603 1.276 RESID 50 (Q): HA 4.296 4.296 4.144 0.152 RESID 50 (Q): CA 57.495 57.495 58.473 -0.978 RESID 50 (Q): CB 27.381 27.381 28.012 -0.631 RESID 50 (Q): H 7.705 7.705 7.980 -0.275 RESID 51 (V): N 117.905 117.905 120.357 -2.452 RESID 51 (V): HA 3.818 3.818 3.856 -0.038 RESID 51 (V): CA 64.839 64.839 66.347 -1.508 RESID 51 (V): CB 29.968 29.968 31.389 -1.421 RESID 51 (V): H 7.629 7.629 8.857 -1.228 RESID 52 (K): N 120.669 120.669 119.630 1.039 RESID 52 (K): HA 4.168 4.168 4.239 -0.071 RESID 52 (K): CA 57.489 57.489 59.734 -2.245 RESID 52 (K): CB 30.473 30.473 32.512 -2.039 RESID 52 (K): H 8.802 8.802 7.916 0.886 RESID 53 (I): N 120.041 120.041 117.969 2.072 RESID 53 (I): HA 3.710 3.710 3.844 -0.134 RESID 53 (I): CA 61.549 61.549 63.545 -1.996 RESID 53 (I): CB 35.022 35.022 38.257 -3.235 RESID 53 (I): H 8.711 8.711 7.735 0.976 RESID 54 (W): N 123.292 123.292 123.193 0.099 RESID 54 (W): HA 4.731 4.731 4.272 0.459 RESID 54 (W): CA 60.105 60.105 61.589 -1.484 RESID 54 (W): CB 26.108 26.108 29.869 -3.760 RESID 54 (W): H 8.467 8.467 8.077 0.390 RESID 55 (F): N 118.279 118.279 114.666 3.613 RESID 55 (F): HA 3.801 3.801 4.787 -0.986 RESID 55 (F): CA 61.097 61.097 58.963 2.134 RESID 55 (F): CB 36.812 36.812 38.307 -1.495 RESID 55 (F): H 8.923 8.923 7.771 1.152 RESID 56 (Q): N 117.830 117.830 121.380 -3.550 RESID 56 (Q): HA 4.036 4.036 3.705 0.331 RESID 56 (Q): CA 57.329 57.329 58.922 -1.593 RESID 56 (Q): CB 25.312 25.312 28.032 -2.720 RESID 56 (Q): H 7.994 7.994 7.469 0.525 RESID 57 (N): N 119.840 119.840 116.550 3.290 RESID 57 (N): HA 4.632 4.632 4.367 0.265 RESID 57 (N): CA 55.637 55.637 55.690 -0.053 RESID 57 (N): CB 35.824 35.824 38.396 -2.572 RESID 57 (N): H 8.715 8.715 8.324 0.391 RESID 58 (R): N 125.366 125.366 117.193 8.173 RESID 58 (R): HA 3.656 3.656 4.231 -0.575 RESID 58 (R): CA 53.865 53.865 55.993 -2.128 RESID 58 (R): CB 25.436 25.436 30.810 -5.374 RESID 58 (R): H 8.806 8.806 7.684 1.122 RESID 59 (R): N 120.172 120.172 120.119 0.053 RESID 59 (R): CB 29.582 29.582 30.214 -0.632 RESID 59 (R): H 8.345 8.345 8.075 0.270 RESID 60 (A): N 122.418 122.418 119.055 3.363 RESID 60 (A): HA 4.420 4.420 4.634 -0.214 RESID 60 (A): CA 53.005 53.005 51.490 1.515 RESID 60 (A): CB 15.567 15.567 18.734 -3.167 RESID 60 (A): H 7.587 7.587 8.097 -0.510 RESID 61 (K): N 119.912 119.912 121.503 -1.591 RESID 61 (K): HA 4.003 4.003 3.836 0.167 RESID 61 (K): CA 57.164 57.164 59.564 -2.400 RESID 61 (K): CB 30.390 30.390 31.889 -1.499 RESID 61 (K): H 7.856 7.856 7.303 0.553 RESID 62 (W): N 119.782 119.782 117.095 2.687 RESID 62 (W): HA 4.535 4.535 4.495 0.040 RESID 62 (W): CA 57.359 57.359 59.532 -2.173 RESID 62 (W): CB 27.020 27.020 28.983 -1.963 RESID 62 (W): H 8.265 8.265 7.734 0.531 RESID 63 (K): N 117.139 117.139 118.724 -1.585 RESID 63 (K): HA 3.713 3.713 4.091 -0.378 RESID 63 (K): CA 56.518 56.518 58.776 -2.258 RESID 63 (K): CB 30.224 30.224 31.872 -1.648 RESID 63 (K): H 8.262 8.262 8.211 0.051 RESID 64 (R): N 118.868 118.868 116.473 2.395 RESID 64 (R): HA 4.192 4.192 4.162 0.030 RESID 64 (R): CA 56.249 56.249 57.778 -1.528 RESID 64 (R): CB 28.227 28.227 30.403 -2.176 RESID 64 (R): H 7.737 7.737 7.775 -0.038 RESID 65 (I): N 119.744 119.744 115.987 3.757 RESID 65 (I): HA 4.012 4.012 4.231 -0.219 RESID 65 (I): CA 60.187 60.187 61.940 -1.753 RESID 65 (I): CB 35.588 35.588 39.938 -4.349 RESID 65 (I): H 8.010 8.010 7.914 0.096 RESID 66 (K): N 122.316 122.316 120.377 1.939 RESID 66 (K): HA 4.106 4.106 4.492 -0.386 RESID 66 (K): CA 54.657 54.657 55.402 -0.745 RESID 66 (K): CB 29.634 29.634 33.425 -3.791 RESID 66 (K): H 8.055 8.055 7.624 0.431 RESID 67 (A): N 122.520 122.520 121.858 0.662 RESID 67 (A): HA 4.291 4.291 4.642 -0.351 RESID 67 (A): CA 50.463 50.463 52.366 -1.903 RESID 67 (A): CB 16.535 16.535 19.626 -3.091 RESID 67 (A): H 7.846 7.846 8.058 -0.212 RESID 68 (G): N 106.371 106.371 108.187 -1.816 RESID 68 (G): CA 42.991 42.991 44.651 -1.659 RESID 68 (G): H 8.053 8.053 8.741 -0.688 RESID 69 (N): N 118.766 118.766 117.871 0.895 RESID 69 (N): HA 4.832 4.832 4.913 -0.081 RESID 69 (N): CA 50.749 50.749 52.475 -1.726 RESID 69 (N): CB 36.737 36.737 39.555 -2.818 RESID 69 (N): H 8.166 8.166 8.373 -0.207 RESID 70 (V): N 119.471 119.471 122.120 -2.649 RESID 70 (V): HA 4.265 4.265 4.321 -0.056 RESID 70 (V): CA 59.765 59.765 62.311 -2.546 RESID 70 (V): CB 30.482 30.482 32.555 -2.073 RESID 70 (V): H 8.087 8.087 8.463 -0.376 N HA C CA CB H RESID 4 (G): 0.581 ----- ----- -1.886 ----- 0.332 RESID 5 (G): 1.252 ----- ----- -1.472 ----- 0.330 RESID 6 (K): -1.166 0.033 ----- -3.020 -1.085 -0.141 RESID 7 (S): 1.466 -0.021 ----- -2.961 -2.416 0.330 RESID 8 (R): ----- 0.082 ----- -2.842 -1.193 ----- RESID 9 (R): 1.496 0.190 ----- -2.550 -1.176 0.550 RESID 10 (R): -1.735 -0.060 ----- -2.045 -2.540 0.173 RESID 11 (R): 2.954 -0.033 ----- -3.588 1.266 0.020 RESID 12 (T): 12.238 -0.560 ----- 1.978 -3.877 0.534 RESID 13 (A): 3.857 0.154 ----- -4.150 -2.399 0.142 RESID 14 (F): 4.323 0.199 ----- -0.588 -1.475 1.011 RESID 15 (T): -1.240 0.123 ----- -2.092 -2.716 0.929 RESID 16 (S): -2.547 0.477 ----- -1.565 -3.548 0.301 RESID 17 (E): 0.800 -0.071 ----- -0.715 -2.666 0.565 RESID 18 (Q): 1.019 -0.355 ----- -0.272 3.125 -0.013 RESID 19 (L): -3.625 -0.584 ----- 0.038 -2.174 0.489 RESID 20 (L): -2.930 0.257 ----- -3.653 -1.933 0.383 RESID 21 (E): 0.512 0.184 ----- -3.307 -1.458 -0.884 RESID 22 (L): 1.649 -0.189 ----- -1.736 -5.973 0.431 RESID 23 (E): -0.364 0.182 ----- -2.659 -2.737 0.100 RESID 24 (K): 1.753 -0.047 ----- -1.796 ----- 0.067 RESID 25 (E): 1.082 0.123 ----- -2.571 -3.240 -0.108 RESID 26 (F): 3.043 -0.096 ----- 0.789 3.055 1.112 RESID 27 (H): -3.704 -0.372 ----- -1.985 -2.708 0.307 RESID 28 (C): -1.653 0.476 ----- -6.106 10.976 -0.814 RESID 29 (K): 4.107 0.125 ----- -0.804 -1.126 1.256 RESID 30 (K): -2.037 -0.171 ----- -3.590 -2.429 -0.222 RESID 31 (Y): -2.006 -0.444 ----- -1.768 -0.040 0.520 RESID 32 (L): -1.458 0.028 ----- -4.419 -0.894 0.104 RESID 33 (S): -0.118 -0.371 ----- -3.789 1.464 0.028 RESID 34 (L): -3.515 0.177 ----- -1.716 -0.944 0.236 RESID 35 (T): -1.074 0.119 ----- -2.284 -2.605 0.019 RESID 36 (E): 2.348 0.080 ----- -3.418 -1.316 -0.480 RESID 37 (R): 0.294 -0.094 ----- -2.564 -1.549 0.353 RESID 38 (S): -0.549 -0.284 ----- 0.203 3.079 0.295 RESID 39 (Q): 0.084 0.126 ----- -1.823 -2.890 0.663 RESID 40 (I): 0.232 0.368 ----- -2.795 -1.453 0.800 RESID 41 (A): 1.997 -0.204 ----- -0.578 -3.050 0.286 RESID 42 (H): 1.012 -0.832 ----- -1.630 -6.227 0.234 RESID 43 (A): -0.403 -0.202 ----- -1.195 -3.964 0.431 RESID 44 (L): -4.832 0.261 ----- -4.679 -2.973 0.127 RESID 45 (K): 3.010 -0.413 ----- -1.203 -7.324 -0.314 RESID 46 (L): 0.300 0.481 ----- -3.485 1.945 1.032 RESID 47 (S): 0.246 0.119 ----- -3.204 -2.329 0.608 RESID 48 (E): -3.935 -0.237 ----- -1.465 -1.772 0.100 RESID 49 (V): -0.338 0.049 ----- -2.772 -1.454 -0.195 RESID 50 (Q): 1.276 0.152 ----- -0.978 -0.631 -0.275 RESID 51 (V): -2.452 -0.038 ----- -1.508 -1.421 -1.228 RESID 52 (K): 1.039 -0.071 ----- -2.245 -2.039 0.886 RESID 53 (I): 2.072 -0.134 ----- -1.996 -3.235 0.976 RESID 54 (W): 0.099 0.459 ----- -1.484 -3.760 0.390 RESID 55 (F): 3.613 -0.986 ----- 2.134 -1.495 1.152 RESID 56 (Q): -3.550 0.331 ----- -1.593 -2.720 0.525 RESID 57 (N): 3.290 0.265 ----- -0.053 -2.572 0.391 RESID 58 (R): 8.173 -0.575 ----- -2.128 -5.374 1.122 RESID 59 (R): 0.053 ----- ----- ----- -0.632 0.270 RESID 60 (A): 3.363 -0.214 ----- 1.515 -3.167 -0.510 RESID 61 (K): -1.591 0.167 ----- -2.400 -1.499 0.553 RESID 62 (W): 2.687 0.040 ----- -2.173 -1.963 0.531 RESID 63 (K): -1.585 -0.378 ----- -2.258 -1.648 0.051 RESID 64 (R): 2.395 0.030 ----- -1.528 -2.176 -0.038 RESID 65 (I): 3.757 -0.219 ----- -1.753 -4.349 0.096 RESID 66 (K): 1.939 -0.386 ----- -0.745 -3.791 0.431 RESID 67 (A): 0.662 -0.351 ----- -1.903 -3.091 -0.212 RESID 68 (G): -1.816 ----- ----- -1.659 ----- -0.688 RESID 69 (N): 0.895 -0.081 ----- -1.726 -2.818 -0.207 RESID 70 (V): -2.649 -0.056 ----- -2.546 -2.073 -0.376 DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 66 Average Difference: -0.517 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 64 Average Difference: 0.051 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.404 ppm Count: 67 Average Difference: 1.919 +/- 1.460 ppm DATA CS_STAT_INFO CB RMS: 3.124 ppm Count: 64 Average Difference: 1.843 +/- 2.543 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 66 Average Difference: -0.240 +/- 0.505 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.706 -0.207 RESID 3 (P): CA 61.077 61.077 63.113 -2.036 RESID 3 (P): CB 29.635 29.635 32.511 -2.876 RESID 4 (G): N 109.482 109.482 108.841 0.641 RESID 4 (G): CA 42.963 42.963 44.880 -1.917 RESID 4 (G): H 8.521 8.521 8.331 0.190 RESID 5 (G): N 108.605 108.605 107.813 0.792 RESID 5 (G): CA 42.869 42.869 44.277 -1.408 RESID 5 (G): H 8.245 8.245 8.880 -0.635 RESID 6 (K): N 120.900 120.900 120.943 -0.043 RESID 6 (K): HA 4.454 4.454 4.511 -0.057 RESID 6 (K): CA 53.594 53.594 56.189 -2.595 RESID 6 (K): CB 31.034 31.034 34.328 -3.295 RESID 6 (K): H 8.201 8.201 8.346 -0.145 RESID 7 (S): N 118.055 118.055 116.289 1.766 RESID 7 (S): HA 4.533 4.533 4.603 -0.070 RESID 7 (S): CA 55.637 55.637 57.604 -1.967 RESID 7 (S): CB 61.343 61.343 64.816 -3.473 RESID 7 (S): H 8.425 8.425 8.295 0.130 RESID 8 (R): HA 4.547 4.547 4.721 -0.174 RESID 8 (R): CA 53.146 53.146 55.664 -2.518 RESID 8 (R): CB 29.317 29.317 29.434 -0.117 RESID 9 (R): N 124.954 124.954 122.197 2.757 RESID 9 (R): HA 4.321 4.321 4.538 -0.217 RESID 9 (R): CA 54.049 54.049 55.336 -1.287 RESID 9 (R): CB 28.705 28.705 33.659 -4.954 RESID 9 (R): H 9.037 9.037 8.321 0.716 RESID 10 (R): N 122.493 122.493 124.137 -1.644 RESID 10 (R): HA 4.322 4.322 4.257 0.065 RESID 10 (R): CA 53.971 53.971 56.452 -2.481 RESID 10 (R): CB 28.386 28.386 28.452 -0.066 RESID 10 (R): H 8.350 8.350 8.853 -0.503 RESID 11 (R): N 123.361 123.361 122.932 0.429 RESID 11 (R): HA 4.312 4.312 4.210 0.102 RESID 11 (R): CA 53.146 53.146 55.650 -2.503 RESID 11 (R): CB 30.162 30.162 28.554 1.608 RESID 11 (R): H 8.508 8.508 7.984 0.524 RESID 12 (T): N 126.287 126.287 116.609 9.678 RESID 12 (T): HA 3.790 3.790 3.756 0.034 RESID 12 (T): CA 62.948 62.948 63.197 -0.249 RESID 12 (T): CB 66.854 66.854 69.121 -2.267 RESID 12 (T): H 8.068 8.068 7.807 0.261 RESID 13 (A): N 129.745 129.745 128.147 1.598 RESID 13 (A): HA 4.664 4.664 4.426 0.238 RESID 13 (A): CA 47.602 47.602 51.762 -4.160 RESID 13 (A): CB 16.412 16.412 19.005 -2.593 RESID 13 (A): H 8.317 8.317 7.994 0.323 RESID 14 (F): N 124.589 124.589 119.154 5.435 RESID 14 (F): HA 4.708 4.708 5.036 -0.328 RESID 14 (F): CA 56.288 56.288 58.179 -1.891 RESID 14 (F): CB 38.229 38.229 39.652 -1.423 RESID 14 (F): H 8.594 8.594 8.158 0.436 RESID 15 (T): N 113.746 113.746 111.932 1.814 RESID 15 (T): HA 4.575 4.575 4.616 -0.041 RESID 15 (T): CA 58.027 58.027 59.929 -1.902 RESID 15 (T): CB 68.256 68.256 70.675 -2.419 RESID 15 (T): H 9.053 9.053 8.111 0.942 RESID 16 (S): N 116.624 116.624 120.028 -3.404 RESID 16 (S): HA 4.713 4.713 4.199 0.514 RESID 16 (S): CA 59.750 59.750 60.976 -1.226 RESID 16 (S): CB 59.639 59.639 63.044 -3.405 RESID 16 (S): H 9.092 9.092 8.722 0.370 RESID 17 (E): N 120.287 120.287 119.186 1.101 RESID 17 (E): HA 4.081 4.081 4.127 -0.046 RESID 17 (E): CA 57.565 57.565 57.851 -0.286 RESID 17 (E): CB 26.998 26.998 29.720 -2.722 RESID 17 (E): H 8.560 8.560 8.011 0.549 RESID 18 (Q): N 118.169 118.169 115.659 2.510 RESID 18 (Q): HA 3.898 3.898 4.357 -0.459 RESID 18 (Q): CA 56.609 56.609 56.057 0.552 RESID 18 (Q): CB 32.647 32.647 30.171 2.476 RESID 18 (Q): H 7.769 7.769 7.739 0.030 RESID 19 (L): N 116.929 116.929 121.902 -4.973 RESID 19 (L): HA 3.655 3.655 3.960 -0.305 RESID 19 (L): CA 55.390 55.390 56.403 -1.013 RESID 19 (L): CB 39.414 39.414 41.329 -1.915 RESID 19 (L): H 8.227 8.227 8.285 -0.058 RESID 20 (L): N 118.864 118.864 121.100 -2.236 RESID 20 (L): HA 4.034 4.034 3.851 0.183 RESID 20 (L): CA 55.765 55.765 59.331 -3.566 RESID 20 (L): CB 39.758 39.758 41.316 -1.558 RESID 20 (L): H 8.037 8.037 7.855 0.182 RESID 21 (E): N 118.147 118.147 117.926 0.221 RESID 21 (E): HA 4.159 4.159 3.982 0.177 RESID 21 (E): CA 56.062 56.062 59.384 -3.322 RESID 21 (E): CB 27.576 27.576 29.016 -1.440 RESID 21 (E): H 7.491 7.491 8.150 -0.659 RESID 22 (L): N 122.316 122.316 120.988 1.328 RESID 22 (L): HA 3.534 3.534 3.868 -0.334 RESID 22 (L): CA 56.091 56.091 57.750 -1.659 RESID 22 (L): CB 35.557 35.557 41.242 -5.685 RESID 22 (L): H 8.254 8.254 7.698 0.556 RESID 23 (E): N 117.645 117.645 117.886 -0.241 RESID 23 (E): HA 4.319 4.319 4.125 0.194 RESID 23 (E): CA 56.627 56.627 59.283 -2.656 RESID 23 (E): CB 26.800 26.800 29.602 -2.802 RESID 23 (E): H 8.084 8.084 8.213 -0.129 RESID 24 (K): N 120.989 120.989 120.810 0.179 RESID 24 (K): HA 4.088 4.088 4.044 0.044 RESID 24 (K): CA 57.392 57.392 59.686 -2.294 RESID 24 (K): H 7.884 7.884 8.123 -0.239 RESID 25 (E): N 119.686 119.686 119.657 0.029 RESID 25 (E): HA 4.325 4.325 4.118 0.207 RESID 25 (E): CA 56.529 56.529 59.261 -2.732 RESID 25 (E): CB 26.344 26.344 29.451 -3.107 RESID 25 (E): H 8.179 8.179 8.077 0.102 RESID 26 (F): N 121.229 121.229 117.228 4.001 RESID 26 (F): HA 4.769 4.769 4.646 0.123 RESID 26 (F): CA 57.746 57.746 60.953 -3.207 RESID 26 (F): CB 41.554 41.554 39.339 2.215 RESID 26 (F): H 8.896 8.896 7.712 1.184 RESID 27 (H): N 115.789 115.789 117.391 -1.602 RESID 27 (H): HA 4.069 4.069 4.547 -0.478 RESID 27 (H): CA 56.598 56.598 57.830 -1.232 RESID 27 (H): CB 27.235 27.235 30.674 -3.439 RESID 27 (H): H 8.110 8.110 7.953 0.157 RESID 28 (C): N 115.311 115.311 117.477 -2.166 RESID 28 (C): HA 4.553 4.553 4.188 0.365 RESID 28 (C): CA 54.270 54.270 60.435 -6.165 RESID 28 (C): CB 39.551 39.551 28.814 10.737 RESID 28 (C): H 7.470 7.470 7.969 -0.499 RESID 29 (K): N 122.013 122.013 116.254 5.759 RESID 29 (K): HA 4.412 4.412 4.396 0.016 RESID 29 (K): CA 53.840 53.840 54.834 -0.994 RESID 29 (K): CB 32.448 32.448 33.452 -1.004 RESID 29 (K): H 8.648 8.648 7.562 1.086 RESID 30 (K): N 117.519 117.519 119.391 -1.872 RESID 30 (K): HA 3.837 3.837 4.123 -0.286 RESID 30 (K): CA 53.748 53.748 56.203 -2.455 RESID 30 (K): CB 30.195 30.195 33.633 -3.438 RESID 30 (K): H 7.887 7.887 8.190 -0.303 RESID 31 (Y): N 112.770 112.770 111.952 0.818 RESID 31 (Y): HA 4.591 4.591 4.718 -0.127 RESID 31 (Y): CA 53.415 53.415 54.403 -0.988 RESID 31 (Y): CB 39.905 39.905 39.586 0.319 RESID 31 (Y): H 7.368 7.368 6.795 0.573 RESID 32 (L): N 120.286 120.286 126.084 -5.798 RESID 32 (L): HA 4.766 4.766 4.377 0.389 RESID 32 (L): CA 50.290 50.290 54.273 -3.983 RESID 32 (L): CB 42.846 42.846 41.561 1.285 RESID 32 (L): H 8.442 8.442 8.363 0.080 RESID 33 (S): N 120.490 120.490 119.768 0.722 RESID 33 (S): HA 4.045 4.045 4.422 -0.377 RESID 33 (S): CA 54.957 54.957 57.965 -3.008 RESID 33 (S): CB 63.875 63.875 64.025 -0.150 RESID 33 (S): H 9.439 9.439 8.110 1.329 RESID 34 (L): N 121.725 121.725 122.942 -1.217 RESID 34 (L): HA 4.059 4.059 4.155 -0.096 RESID 34 (L): CA 56.683 56.683 58.531 -1.848 RESID 34 (L): CB 38.920 38.920 40.935 -2.015 RESID 34 (L): H 8.886 8.886 8.628 0.258 RESID 35 (T): N 113.779 113.779 113.152 0.627 RESID 35 (T): HA 4.047 4.047 4.145 -0.098 RESID 35 (T): CA 63.322 63.322 65.343 -2.021 RESID 35 (T): CB 65.973 65.973 68.606 -2.634 RESID 35 (T): H 8.142 8.142 8.209 -0.067 RESID 36 (E): N 122.728 122.728 120.933 1.795 RESID 36 (E): HA 4.036 4.036 4.138 -0.102 RESID 36 (E): CA 56.454 56.454 59.440 -2.986 RESID 36 (E): CB 27.949 27.949 28.795 -0.846 RESID 36 (E): H 7.658 7.658 8.485 -0.827 RESID 37 (R): N 118.862 118.862 119.264 -0.402 RESID 37 (R): HA 3.842 3.842 4.323 -0.481 RESID 37 (R): CA 57.537 57.537 57.856 -0.319 RESID 37 (R): CB 28.496 28.496 30.234 -1.738 RESID 37 (R): H 8.762 8.762 7.918 0.844 RESID 38 (S): N 113.126 113.126 113.848 -0.722 RESID 38 (S): HA 4.039 4.039 4.505 -0.466 RESID 38 (S): CA 60.349 60.349 60.224 0.125 RESID 38 (S): CB 65.383 65.383 63.032 2.351 RESID 38 (S): H 7.989 7.989 7.622 0.367 RESID 39 (Q): N 121.461 121.461 122.542 -1.081 RESID 39 (Q): HA 4.176 4.176 4.061 0.115 RESID 39 (Q): CA 56.766 56.766 59.138 -2.372 RESID 39 (Q): CB 25.985 25.985 28.668 -2.683 RESID 39 (Q): H 8.017 8.017 7.344 0.673 RESID 40 (I): N 121.303 121.303 119.223 2.080 RESID 40 (I): HA 3.943 3.943 3.685 0.258 RESID 40 (I): CA 62.170 62.170 64.997 -2.827 RESID 40 (I): CB 35.984 35.984 37.620 -1.636 RESID 40 (I): H 8.290 8.290 8.328 -0.038 RESID 41 (A): N 121.610 121.610 120.570 1.040 RESID 41 (A): HA 3.757 3.757 3.995 -0.238 RESID 41 (A): CA 53.812 53.812 54.730 -0.917 RESID 41 (A): CB 15.288 15.288 18.370 -3.082 RESID 41 (A): H 8.201 8.201 8.275 -0.074 RESID 42 (H): N 114.498 114.498 115.643 -1.145 RESID 42 (H): HA 3.751 3.751 4.542 -0.791 RESID 42 (H): CA 53.713 53.713 55.539 -1.826 RESID 42 (H): CB 25.282 25.282 31.030 -5.748 RESID 42 (H): H 8.136 8.136 7.687 0.449 RESID 43 (A): N 121.763 121.763 122.128 -0.365 RESID 43 (A): HA 4.118 4.118 4.213 -0.095 RESID 43 (A): CA 52.521 52.521 53.946 -1.425 RESID 43 (A): CB 16.046 16.046 20.113 -4.067 RESID 43 (A): H 8.181 8.181 7.745 0.436 RESID 44 (L): N 114.063 114.063 118.340 -4.277 RESID 44 (L): HA 4.416 4.416 4.376 0.040 RESID 44 (L): CA 51.814 51.814 55.405 -3.591 RESID 44 (L): CB 40.181 40.181 43.783 -3.603 RESID 44 (L): H 8.016 8.016 7.750 0.266 RESID 45 (K): N 116.933 116.933 114.719 2.214 RESID 45 (K): HA 4.026 4.026 4.313 -0.287 RESID 45 (K): CA 54.887 54.887 56.312 -1.425 RESID 45 (K): CB 26.031 26.031 31.745 -5.714 RESID 45 (K): H 7.867 7.867 8.039 -0.172 RESID 46 (L): N 119.776 119.776 122.795 -3.019 RESID 46 (L): HA 4.937 4.937 4.420 0.517 RESID 46 (L): CA 49.983 49.983 54.992 -5.009 RESID 46 (L): CB 45.389 45.389 42.250 3.139 RESID 46 (L): H 8.517 8.517 7.950 0.567 RESID 47 (S): N 114.945 114.945 115.875 -0.930 RESID 47 (S): HA 4.856 4.856 4.774 0.082 RESID 47 (S): CA 54.112 54.112 57.392 -3.280 RESID 47 (S): CB 62.635 62.635 64.856 -2.221 RESID 47 (S): H 9.225 9.225 8.431 0.794 RESID 48 (E): N 122.216 122.216 126.048 -3.832 RESID 48 (E): HA 3.778 3.778 3.995 -0.217 RESID 48 (E): CA 58.893 58.893 60.123 -1.230 RESID 48 (E): CB 27.002 27.002 29.432 -2.430 RESID 48 (E): H 9.278 9.278 9.110 0.168 RESID 49 (V): N 118.235 118.235 119.704 -1.469 RESID 49 (V): HA 3.854 3.854 3.832 0.022 RESID 49 (V): CA 63.808 63.808 65.913 -2.105 RESID 49 (V): CB 29.556 29.556 31.352 -1.796 RESID 49 (V): H 7.993 7.993 8.100 -0.107 RESID 50 (Q): N 119.879 119.879 118.061 1.818 RESID 50 (Q): HA 4.296 4.296 4.118 0.178 RESID 50 (Q): CA 57.495 57.495 58.151 -0.656 RESID 50 (Q): CB 27.381 27.381 28.759 -1.378 RESID 50 (Q): H 7.705 7.705 7.745 -0.040 RESID 51 (V): N 117.905 117.905 120.931 -3.026 RESID 51 (V): HA 3.818 3.818 3.563 0.255 RESID 51 (V): CA 64.839 64.839 66.865 -2.026 RESID 51 (V): CB 29.968 29.968 31.428 -1.460 RESID 51 (V): H 7.629 7.629 8.070 -0.441 RESID 52 (K): N 120.669 120.669 119.459 1.210 RESID 52 (K): HA 4.168 4.168 4.390 -0.222 RESID 52 (K): CA 57.489 57.489 59.505 -2.017 RESID 52 (K): CB 30.473 30.473 32.607 -2.134 RESID 52 (K): H 8.802 8.802 7.918 0.884 RESID 53 (I): N 120.041 120.041 117.435 2.606 RESID 53 (I): HA 3.710 3.710 4.154 -0.444 RESID 53 (I): CA 61.549 61.549 62.057 -0.508 RESID 53 (I): CB 35.022 35.022 38.942 -3.920 RESID 53 (I): H 8.711 8.711 7.660 1.051 RESID 54 (W): N 123.292 123.292 125.053 -1.761 RESID 54 (W): HA 4.731 4.731 4.189 0.542 RESID 54 (W): CA 60.105 60.105 61.921 -1.816 RESID 54 (W): CB 26.108 26.108 29.236 -3.128 RESID 54 (W): H 8.467 8.467 7.853 0.614 RESID 55 (F): N 118.279 118.279 115.681 2.598 RESID 55 (F): HA 3.801 3.801 4.220 -0.419 RESID 55 (F): CA 61.097 61.097 60.203 0.894 RESID 55 (F): CB 36.812 36.812 38.005 -1.193 RESID 55 (F): H 8.923 8.923 7.336 1.587 RESID 56 (Q): N 117.830 117.830 118.573 -0.743 RESID 56 (Q): HA 4.036 4.036 4.157 -0.121 RESID 56 (Q): CA 57.329 57.329 58.007 -0.678 RESID 56 (Q): CB 25.312 25.312 28.736 -3.424 RESID 56 (Q): H 7.994 7.994 7.865 0.129 RESID 57 (N): N 119.840 119.840 118.004 1.836 RESID 57 (N): HA 4.632 4.632 4.553 0.079 RESID 57 (N): CA 55.637 55.637 55.634 0.003 RESID 57 (N): CB 35.824 35.824 38.530 -2.706 RESID 57 (N): H 8.715 8.715 7.751 0.964 RESID 58 (R): N 125.366 125.366 120.372 4.994 RESID 58 (R): HA 3.656 3.656 3.852 -0.196 RESID 58 (R): CA 53.865 53.865 58.097 -4.232 RESID 58 (R): CB 25.436 25.436 29.797 -4.361 RESID 58 (R): H 8.806 8.806 7.315 1.491 RESID 59 (R): N 120.172 120.172 117.857 2.315 RESID 59 (R): CB 29.582 29.582 30.148 -0.566 RESID 59 (R): H 8.345 8.345 7.851 0.494 RESID 60 (A): N 122.418 122.418 120.592 1.826 RESID 60 (A): HA 4.420 4.420 4.523 -0.103 RESID 60 (A): CA 53.005 53.005 52.491 0.514 RESID 60 (A): CB 15.567 15.567 19.125 -3.558 RESID 60 (A): H 7.587 7.587 7.534 0.053 RESID 61 (K): N 119.912 119.912 120.656 -0.744 RESID 61 (K): HA 4.003 4.003 3.744 0.259 RESID 61 (K): CA 57.164 57.164 59.617 -2.453 RESID 61 (K): CB 30.390 30.390 31.655 -1.265 RESID 61 (K): H 7.856 7.856 7.528 0.328 RESID 62 (W): N 119.782 119.782 115.592 4.190 RESID 62 (W): HA 4.535 4.535 4.563 -0.028 RESID 62 (W): CA 57.359 57.359 58.752 -1.393 RESID 62 (W): CB 27.020 27.020 28.759 -1.738 RESID 62 (W): H 8.265 8.265 7.362 0.903 RESID 63 (K): N 117.139 117.139 120.033 -2.894 RESID 63 (K): HA 3.713 3.713 4.181 -0.468 RESID 63 (K): CA 56.518 56.518 58.849 -2.331 RESID 63 (K): CB 30.224 30.224 32.520 -2.296 RESID 63 (K): H 8.262 8.262 7.570 0.692 RESID 64 (R): N 118.868 118.868 118.030 0.838 RESID 64 (R): HA 4.192 4.192 4.020 0.172 RESID 64 (R): CA 56.249 56.249 58.519 -2.269 RESID 64 (R): CB 28.227 28.227 29.885 -1.658 RESID 64 (R): H 7.737 7.737 8.039 -0.302 RESID 65 (I): N 119.744 119.744 119.163 0.581 RESID 65 (I): HA 4.012 4.012 4.015 -0.003 RESID 65 (I): CA 60.187 60.187 63.737 -3.550 RESID 65 (I): CB 35.588 35.588 38.567 -2.979 RESID 65 (I): H 8.010 8.010 7.582 0.428 RESID 66 (K): N 122.316 122.316 121.890 0.426 RESID 66 (K): HA 4.106 4.106 4.320 -0.214 RESID 66 (K): CA 54.657 54.657 55.179 -0.522 RESID 66 (K): CB 29.634 29.634 30.776 -1.142 RESID 66 (K): H 8.055 8.055 8.019 0.036 RESID 67 (A): N 122.520 122.520 122.802 -0.282 RESID 67 (A): HA 4.291 4.291 4.468 -0.177 RESID 67 (A): CA 50.463 50.463 51.950 -1.487 RESID 67 (A): CB 16.535 16.535 21.412 -4.877 RESID 67 (A): H 7.846 7.846 7.901 -0.055 RESID 68 (G): N 106.371 106.371 109.985 -3.614 RESID 68 (G): CA 42.991 42.991 45.133 -2.142 RESID 68 (G): H 8.053 8.053 8.516 -0.463 RESID 69 (N): N 118.766 118.766 123.043 -4.277 RESID 69 (N): HA 4.832 4.832 4.787 0.045 RESID 69 (N): CA 50.749 50.749 53.439 -2.690 RESID 69 (N): CB 36.737 36.737 40.803 -4.066 RESID 69 (N): H 8.166 8.166 8.090 0.076 RESID 70 (V): N 119.471 119.471 120.847 -1.376 RESID 70 (V): HA 4.265 4.265 4.806 -0.541 RESID 70 (V): CA 59.765 59.765 61.519 -1.754 RESID 70 (V): CB 30.482 30.482 33.607 -3.125 RESID 70 (V): H 8.087 8.087 8.164 -0.077 N HA C CA CB H RESID 4 (G): 0.641 ----- ----- -1.917 ----- 0.190 RESID 5 (G): 0.792 ----- ----- -1.408 ----- -0.635 RESID 6 (K): -0.043 -0.057 ----- -2.595 -3.295 -0.145 RESID 7 (S): 1.766 -0.070 ----- -1.967 -3.473 0.130 RESID 8 (R): ----- -0.174 ----- -2.518 -0.117 ----- RESID 9 (R): 2.757 -0.217 ----- -1.287 -4.954 0.716 RESID 10 (R): -1.644 0.065 ----- -2.481 -0.066 -0.503 RESID 11 (R): 0.429 0.102 ----- -2.503 1.608 0.524 RESID 12 (T): 9.678 0.034 ----- -0.249 -2.267 0.261 RESID 13 (A): 1.598 0.238 ----- -4.160 -2.593 0.323 RESID 14 (F): 5.435 -0.328 ----- -1.891 -1.423 0.436 RESID 15 (T): 1.814 -0.041 ----- -1.902 -2.419 0.942 RESID 16 (S): -3.404 0.514 ----- -1.226 -3.405 0.370 RESID 17 (E): 1.101 -0.046 ----- -0.286 -2.722 0.549 RESID 18 (Q): 2.510 -0.459 ----- 0.552 2.476 0.030 RESID 19 (L): -4.973 -0.305 ----- -1.013 -1.915 -0.058 RESID 20 (L): -2.236 0.183 ----- -3.566 -1.558 0.182 RESID 21 (E): 0.221 0.177 ----- -3.322 -1.440 -0.659 RESID 22 (L): 1.328 -0.334 ----- -1.659 -5.685 0.556 RESID 23 (E): -0.241 0.194 ----- -2.656 -2.802 -0.129 RESID 24 (K): 0.179 0.044 ----- -2.294 ----- -0.239 RESID 25 (E): 0.029 0.207 ----- -2.732 -3.107 0.102 RESID 26 (F): 4.001 0.123 ----- -3.207 2.215 1.184 RESID 27 (H): -1.602 -0.478 ----- -1.232 -3.439 0.157 RESID 28 (C): -2.166 0.365 ----- -6.165 10.737 -0.499 RESID 29 (K): 5.759 0.016 ----- -0.994 -1.004 1.086 RESID 30 (K): -1.872 -0.286 ----- -2.455 -3.438 -0.303 RESID 31 (Y): 0.818 -0.127 ----- -0.988 0.319 0.573 RESID 32 (L): -5.798 0.389 ----- -3.983 1.285 0.080 RESID 33 (S): 0.722 -0.377 ----- -3.008 -0.150 1.329 RESID 34 (L): -1.217 -0.096 ----- -1.848 -2.015 0.258 RESID 35 (T): 0.627 -0.098 ----- -2.021 -2.634 -0.067 RESID 36 (E): 1.795 -0.102 ----- -2.986 -0.846 -0.827 RESID 37 (R): -0.402 -0.481 ----- -0.319 -1.738 0.844 RESID 38 (S): -0.722 -0.466 ----- 0.125 2.351 0.367 RESID 39 (Q): -1.081 0.115 ----- -2.372 -2.683 0.673 RESID 40 (I): 2.080 0.258 ----- -2.827 -1.636 -0.038 RESID 41 (A): 1.040 -0.238 ----- -0.917 -3.082 -0.074 RESID 42 (H): -1.145 -0.791 ----- -1.826 -5.748 0.449 RESID 43 (A): -0.365 -0.095 ----- -1.425 -4.067 0.436 RESID 44 (L): -4.277 0.040 ----- -3.591 -3.603 0.266 RESID 45 (K): 2.214 -0.287 ----- -1.425 -5.714 -0.172 RESID 46 (L): -3.019 0.517 ----- -5.009 3.139 0.567 RESID 47 (S): -0.930 0.082 ----- -3.280 -2.221 0.794 RESID 48 (E): -3.832 -0.217 ----- -1.230 -2.430 0.168 RESID 49 (V): -1.469 0.022 ----- -2.105 -1.796 -0.107 RESID 50 (Q): 1.818 0.178 ----- -0.656 -1.378 -0.040 RESID 51 (V): -3.026 0.255 ----- -2.026 -1.460 -0.441 RESID 52 (K): 1.210 -0.222 ----- -2.017 -2.134 0.884 RESID 53 (I): 2.606 -0.444 ----- -0.508 -3.920 1.051 RESID 54 (W): -1.761 0.542 ----- -1.816 -3.128 0.614 RESID 55 (F): 2.598 -0.419 ----- 0.894 -1.193 1.587 RESID 56 (Q): -0.743 -0.121 ----- -0.678 -3.424 0.129 RESID 57 (N): 1.836 0.079 ----- 0.003 -2.706 0.964 RESID 58 (R): 4.994 -0.196 ----- -4.232 -4.361 1.491 RESID 59 (R): 2.315 ----- ----- ----- -0.566 0.494 RESID 60 (A): 1.826 -0.103 ----- 0.514 -3.558 0.053 RESID 61 (K): -0.744 0.259 ----- -2.453 -1.265 0.328 RESID 62 (W): 4.190 -0.028 ----- -1.393 -1.738 0.903 RESID 63 (K): -2.894 -0.468 ----- -2.331 -2.296 0.692 RESID 64 (R): 0.838 0.172 ----- -2.269 -1.658 -0.302 RESID 65 (I): 0.581 -0.003 ----- -3.550 -2.979 0.428 RESID 66 (K): 0.426 -0.214 ----- -0.522 -1.142 0.036 RESID 67 (A): -0.282 -0.177 ----- -1.487 -4.877 -0.055 RESID 68 (G): -3.614 ----- ----- -2.142 ----- -0.463 RESID 69 (N): -4.277 0.045 ----- -2.690 -4.066 0.076 RESID 70 (V): -1.376 -0.541 ----- -1.754 -3.125 -0.077 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 66 Average Difference: -0.203 +/- 2.716 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 64 Average Difference: 0.064 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.352 ppm Count: 67 Average Difference: 1.960 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 3.127 ppm Count: 64 Average Difference: 1.894 +/- 2.508 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 66 Average Difference: -0.279 +/- 0.523 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.387 0.112 RESID 3 (P): CA 61.077 61.077 62.694 -1.617 RESID 3 (P): CB 29.635 29.635 32.499 -2.865 RESID 4 (G): N 109.482 109.482 107.072 2.410 RESID 4 (G): CA 42.963 42.963 45.386 -2.423 RESID 4 (G): H 8.521 8.521 9.075 -0.554 RESID 5 (G): N 108.605 108.605 109.738 -1.133 RESID 5 (G): CA 42.869 42.869 44.614 -1.745 RESID 5 (G): H 8.245 8.245 8.819 -0.574 RESID 6 (K): N 120.900 120.900 119.587 1.313 RESID 6 (K): HA 4.454 4.454 5.175 -0.721 RESID 6 (K): CA 53.594 53.594 55.440 -1.846 RESID 6 (K): CB 31.034 31.034 35.392 -4.358 RESID 6 (K): H 8.201 8.201 8.849 -0.648 RESID 7 (S): N 118.055 118.055 115.672 2.383 RESID 7 (S): HA 4.533 4.533 4.797 -0.264 RESID 7 (S): CA 55.637 55.637 57.821 -2.184 RESID 7 (S): CB 61.343 61.343 64.456 -3.113 RESID 7 (S): H 8.425 8.425 8.410 0.015 RESID 8 (R): HA 4.547 4.547 4.671 -0.124 RESID 8 (R): CA 53.146 53.146 55.701 -2.555 RESID 8 (R): CB 29.317 29.317 31.741 -2.424 RESID 9 (R): N 124.954 124.954 122.220 2.734 RESID 9 (R): HA 4.321 4.321 4.476 -0.155 RESID 9 (R): CA 54.049 54.049 55.058 -1.009 RESID 9 (R): CB 28.705 28.705 33.016 -4.311 RESID 9 (R): H 9.037 9.037 8.348 0.689 RESID 10 (R): N 122.493 122.493 123.021 -0.528 RESID 10 (R): HA 4.322 4.322 4.201 0.121 RESID 10 (R): CA 53.971 53.971 56.153 -2.182 RESID 10 (R): CB 28.386 28.386 28.802 -0.416 RESID 10 (R): H 8.350 8.350 8.896 -0.546 RESID 11 (R): N 123.361 123.361 120.111 3.250 RESID 11 (R): HA 4.312 4.312 4.472 -0.160 RESID 11 (R): CA 53.146 53.146 55.263 -2.117 RESID 11 (R): CB 30.162 30.162 30.524 -0.362 RESID 11 (R): H 8.508 8.508 7.662 0.846 RESID 12 (T): N 126.287 126.287 116.674 9.613 RESID 12 (T): HA 3.790 3.790 4.058 -0.268 RESID 12 (T): CA 62.948 62.948 62.997 -0.049 RESID 12 (T): CB 66.854 66.854 69.044 -2.190 RESID 12 (T): H 8.068 8.068 7.696 0.372 RESID 13 (A): N 129.745 129.745 130.566 -0.821 RESID 13 (A): HA 4.664 4.664 4.486 0.178 RESID 13 (A): CA 47.602 47.602 51.417 -3.815 RESID 13 (A): CB 16.412 16.412 20.044 -3.632 RESID 13 (A): H 8.317 8.317 7.692 0.625 RESID 14 (F): N 124.589 124.589 119.560 5.029 RESID 14 (F): HA 4.708 4.708 5.150 -0.442 RESID 14 (F): CA 56.288 56.288 54.631 1.657 RESID 14 (F): CB 38.229 38.229 41.214 -2.985 RESID 14 (F): H 8.594 8.594 8.011 0.583 RESID 15 (T): N 113.746 113.746 112.610 1.136 RESID 15 (T): HA 4.575 4.575 4.779 -0.204 RESID 15 (T): CA 58.027 58.027 59.916 -1.889 RESID 15 (T): CB 68.256 68.256 71.608 -3.352 RESID 15 (T): H 9.053 9.053 8.797 0.256 RESID 16 (S): N 116.624 116.624 117.575 -0.951 RESID 16 (S): HA 4.713 4.713 4.092 0.621 RESID 16 (S): CA 59.750 59.750 62.042 -2.292 RESID 16 (S): CB 59.639 59.639 63.118 -3.479 RESID 16 (S): H 9.092 9.092 8.759 0.333 RESID 17 (E): N 120.287 120.287 118.611 1.676 RESID 17 (E): HA 4.081 4.081 4.076 0.005 RESID 17 (E): CA 57.565 57.565 58.914 -1.349 RESID 17 (E): CB 26.998 26.998 29.265 -2.267 RESID 17 (E): H 8.560 8.560 8.715 -0.155 RESID 18 (Q): N 118.169 118.169 115.208 2.961 RESID 18 (Q): HA 3.898 3.898 4.218 -0.320 RESID 18 (Q): CA 56.609 56.609 56.589 0.020 RESID 18 (Q): CB 32.647 32.647 29.461 3.186 RESID 18 (Q): H 7.769 7.769 7.625 0.144 RESID 19 (L): N 116.929 116.929 119.619 -2.690 RESID 19 (L): HA 3.655 3.655 4.208 -0.553 RESID 19 (L): CA 55.390 55.390 55.137 0.253 RESID 19 (L): CB 39.414 39.414 42.454 -3.040 RESID 19 (L): H 8.227 8.227 7.727 0.500 RESID 20 (L): N 118.864 118.864 121.549 -2.685 RESID 20 (L): HA 4.034 4.034 3.809 0.225 RESID 20 (L): CA 55.765 55.765 59.902 -4.137 RESID 20 (L): CB 39.758 39.758 41.422 -1.664 RESID 20 (L): H 8.037 8.037 7.628 0.409 RESID 21 (E): N 118.147 118.147 116.909 1.238 RESID 21 (E): HA 4.159 4.159 3.981 0.178 RESID 21 (E): CA 56.062 56.062 59.560 -3.498 RESID 21 (E): CB 27.576 27.576 29.058 -1.482 RESID 21 (E): H 7.491 7.491 8.446 -0.955 RESID 22 (L): N 122.316 122.316 120.600 1.716 RESID 22 (L): HA 3.534 3.534 3.842 -0.308 RESID 22 (L): CA 56.091 56.091 57.839 -1.748 RESID 22 (L): CB 35.557 35.557 41.484 -5.927 RESID 22 (L): H 8.254 8.254 8.045 0.209 RESID 23 (E): N 117.645 117.645 117.014 0.631 RESID 23 (E): HA 4.319 4.319 4.328 -0.009 RESID 23 (E): CA 56.627 56.627 59.283 -2.656 RESID 23 (E): CB 26.800 26.800 29.799 -2.999 RESID 23 (E): H 8.084 8.084 8.256 -0.172 RESID 24 (K): N 120.989 120.989 121.432 -0.443 RESID 24 (K): HA 4.088 4.088 4.096 -0.008 RESID 24 (K): CA 57.392 57.392 59.660 -2.268 RESID 24 (K): H 7.884 7.884 8.132 -0.248 RESID 25 (E): N 119.686 119.686 118.738 0.948 RESID 25 (E): HA 4.325 4.325 4.182 0.143 RESID 25 (E): CA 56.529 56.529 58.547 -2.018 RESID 25 (E): CB 26.344 26.344 29.233 -2.889 RESID 25 (E): H 8.179 8.179 8.408 -0.229 RESID 26 (F): N 121.229 121.229 120.311 0.918 RESID 26 (F): HA 4.769 4.769 4.710 0.059 RESID 26 (F): CA 57.746 57.746 60.180 -2.434 RESID 26 (F): CB 41.554 41.554 39.766 1.788 RESID 26 (F): H 8.896 8.896 7.988 0.908 RESID 27 (H): N 115.789 115.789 119.280 -3.491 RESID 27 (H): HA 4.069 4.069 4.566 -0.497 RESID 27 (H): CA 56.598 56.598 59.491 -2.893 RESID 27 (H): CB 27.235 27.235 30.564 -3.329 RESID 27 (H): H 8.110 8.110 8.237 -0.127 RESID 28 (C): N 115.311 115.311 115.882 -0.571 RESID 28 (C): HA 4.553 4.553 4.469 0.084 RESID 28 (C): CA 54.270 54.270 59.882 -5.612 RESID 28 (C): CB 39.551 39.551 28.959 10.592 RESID 28 (C): H 7.470 7.470 8.350 -0.880 RESID 29 (K): N 122.013 122.013 119.724 2.289 RESID 29 (K): HA 4.412 4.412 4.136 0.276 RESID 29 (K): CA 53.840 53.840 54.737 -0.897 RESID 29 (K): CB 32.448 32.448 32.816 -0.368 RESID 29 (K): H 8.648 8.648 7.278 1.370 RESID 30 (K): N 117.519 117.519 124.194 -6.675 RESID 30 (K): HA 3.837 3.837 3.876 -0.039 RESID 30 (K): CA 53.748 53.748 56.693 -2.945 RESID 30 (K): CB 30.195 30.195 32.126 -1.931 RESID 30 (K): H 7.887 7.887 8.575 -0.688 RESID 31 (Y): N 112.770 112.770 112.793 -0.023 RESID 31 (Y): HA 4.591 4.591 4.660 -0.069 RESID 31 (Y): CA 53.415 53.415 54.908 -1.493 RESID 31 (Y): CB 39.905 39.905 39.860 0.045 RESID 31 (Y): H 7.368 7.368 6.585 0.783 RESID 32 (L): N 120.286 120.286 124.585 -4.299 RESID 32 (L): HA 4.766 4.766 4.552 0.214 RESID 32 (L): CA 50.290 50.290 53.714 -3.424 RESID 32 (L): CB 42.846 42.846 42.957 -0.111 RESID 32 (L): H 8.442 8.442 8.377 0.065 RESID 33 (S): N 120.490 120.490 121.670 -1.180 RESID 33 (S): HA 4.045 4.045 4.424 -0.379 RESID 33 (S): CA 54.957 54.957 58.696 -3.739 RESID 33 (S): CB 63.875 63.875 63.003 0.872 RESID 33 (S): H 9.439 9.439 8.868 0.571 RESID 34 (L): N 121.725 121.725 126.637 -4.912 RESID 34 (L): HA 4.059 4.059 3.925 0.134 RESID 34 (L): CA 56.683 56.683 58.439 -1.756 RESID 34 (L): CB 38.920 38.920 40.161 -1.241 RESID 34 (L): H 8.886 8.886 8.581 0.305 RESID 35 (T): N 113.779 113.779 116.293 -2.514 RESID 35 (T): HA 4.047 4.047 4.030 0.017 RESID 35 (T): CA 63.322 63.322 65.827 -2.505 RESID 35 (T): CB 65.973 65.973 68.604 -2.631 RESID 35 (T): H 8.142 8.142 8.195 -0.053 RESID 36 (E): N 122.728 122.728 119.248 3.480 RESID 36 (E): HA 4.036 4.036 4.144 -0.108 RESID 36 (E): CA 56.454 56.454 57.979 -1.525 RESID 36 (E): CB 27.949 27.949 28.847 -0.898 RESID 36 (E): H 7.658 7.658 8.250 -0.592 RESID 37 (R): N 118.862 118.862 118.333 0.529 RESID 37 (R): HA 3.842 3.842 4.474 -0.632 RESID 37 (R): CA 57.537 57.537 56.932 0.605 RESID 37 (R): CB 28.496 28.496 30.827 -2.331 RESID 37 (R): H 8.762 8.762 7.878 0.884 RESID 38 (S): N 113.126 113.126 114.574 -1.448 RESID 38 (S): HA 4.039 4.039 4.526 -0.487 RESID 38 (S): CA 60.349 60.349 60.386 -0.037 RESID 38 (S): CB 65.383 65.383 64.188 1.195 RESID 38 (S): H 7.989 7.989 8.018 -0.029 RESID 39 (Q): N 121.461 121.461 121.399 0.062 RESID 39 (Q): HA 4.176 4.176 4.122 0.054 RESID 39 (Q): CA 56.766 56.766 59.044 -2.278 RESID 39 (Q): CB 25.985 25.985 28.752 -2.767 RESID 39 (Q): H 8.017 8.017 7.559 0.458 RESID 40 (I): N 121.303 121.303 119.644 1.659 RESID 40 (I): HA 3.943 3.943 3.647 0.296 RESID 40 (I): CA 62.170 62.170 64.610 -2.440 RESID 40 (I): CB 35.984 35.984 37.435 -1.451 RESID 40 (I): H 8.290 8.290 8.471 -0.181 RESID 41 (A): N 121.610 121.610 119.313 2.297 RESID 41 (A): HA 3.757 3.757 4.038 -0.281 RESID 41 (A): CA 53.812 53.812 54.104 -0.292 RESID 41 (A): CB 15.288 15.288 18.365 -3.077 RESID 41 (A): H 8.201 8.201 8.232 -0.031 RESID 42 (H): N 114.498 114.498 113.851 0.647 RESID 42 (H): HA 3.751 3.751 4.748 -0.997 RESID 42 (H): CA 53.713 53.713 56.089 -2.376 RESID 42 (H): CB 25.282 25.282 31.313 -6.031 RESID 42 (H): H 8.136 8.136 8.086 0.050 RESID 43 (A): N 121.763 121.763 122.190 -0.427 RESID 43 (A): HA 4.118 4.118 4.556 -0.438 RESID 43 (A): CA 52.521 52.521 53.480 -0.959 RESID 43 (A): CB 16.046 16.046 20.092 -4.046 RESID 43 (A): H 8.181 8.181 7.900 0.281 RESID 44 (L): N 114.063 114.063 119.250 -5.187 RESID 44 (L): HA 4.416 4.416 4.194 0.222 RESID 44 (L): CA 51.814 51.814 56.392 -4.578 RESID 44 (L): CB 40.181 40.181 43.017 -2.836 RESID 44 (L): H 8.016 8.016 7.654 0.362 RESID 45 (K): N 116.933 116.933 114.497 2.436 RESID 45 (K): HA 4.026 4.026 4.405 -0.379 RESID 45 (K): CA 54.887 54.887 55.995 -1.108 RESID 45 (K): CB 26.031 26.031 33.134 -7.103 RESID 45 (K): H 7.867 7.867 8.155 -0.288 RESID 46 (L): N 119.776 119.776 119.439 0.337 RESID 46 (L): HA 4.937 4.937 4.556 0.381 RESID 46 (L): CA 49.983 49.983 53.834 -3.852 RESID 46 (L): CB 45.389 45.389 44.255 1.134 RESID 46 (L): H 8.517 8.517 7.577 0.940 RESID 47 (S): N 114.945 114.945 112.310 2.635 RESID 47 (S): HA 4.856 4.856 4.778 0.078 RESID 47 (S): CA 54.112 54.112 56.840 -2.728 RESID 47 (S): CB 62.635 62.635 65.425 -2.790 RESID 47 (S): H 9.225 9.225 8.091 1.134 RESID 48 (E): N 122.216 122.216 124.869 -2.653 RESID 48 (E): HA 3.778 3.778 3.994 -0.216 RESID 48 (E): CA 58.893 58.893 60.478 -1.585 RESID 48 (E): CB 27.002 27.002 29.674 -2.672 RESID 48 (E): H 9.278 9.278 9.115 0.163 RESID 49 (V): N 118.235 118.235 118.922 -0.687 RESID 49 (V): HA 3.854 3.854 3.847 0.007 RESID 49 (V): CA 63.808 63.808 65.283 -1.475 RESID 49 (V): CB 29.556 29.556 31.609 -2.053 RESID 49 (V): H 7.993 7.993 8.068 -0.075 RESID 50 (Q): N 119.879 119.879 117.079 2.800 RESID 50 (Q): HA 4.296 4.296 4.273 0.023 RESID 50 (Q): CA 57.495 57.495 57.645 -0.150 RESID 50 (Q): CB 27.381 27.381 29.377 -1.996 RESID 50 (Q): H 7.705 7.705 7.765 -0.060 RESID 51 (V): N 117.905 117.905 121.445 -3.540 RESID 51 (V): HA 3.818 3.818 3.794 0.024 RESID 51 (V): CA 64.839 64.839 66.766 -1.927 RESID 51 (V): CB 29.968 29.968 31.561 -1.593 RESID 51 (V): H 7.629 7.629 8.501 -0.872 RESID 52 (K): N 120.669 120.669 120.928 -0.259 RESID 52 (K): HA 4.168 4.168 4.534 -0.366 RESID 52 (K): CA 57.489 57.489 59.701 -2.212 RESID 52 (K): CB 30.473 30.473 32.215 -1.742 RESID 52 (K): H 8.802 8.802 8.461 0.341 RESID 53 (I): N 120.041 120.041 119.124 0.917 RESID 53 (I): HA 3.710 3.710 4.007 -0.297 RESID 53 (I): CA 61.549 61.549 63.853 -2.304 RESID 53 (I): CB 35.022 35.022 37.824 -2.802 RESID 53 (I): H 8.711 8.711 7.748 0.963 RESID 54 (W): N 123.292 123.292 122.269 1.023 RESID 54 (W): HA 4.731 4.731 4.056 0.675 RESID 54 (W): CA 60.105 60.105 62.019 -1.914 RESID 54 (W): CB 26.108 26.108 29.243 -3.135 RESID 54 (W): H 8.467 8.467 8.085 0.382 RESID 55 (F): N 118.279 118.279 116.038 2.241 RESID 55 (F): HA 3.801 3.801 4.077 -0.276 RESID 55 (F): CA 61.097 61.097 60.921 0.176 RESID 55 (F): CB 36.812 36.812 38.233 -1.421 RESID 55 (F): H 8.923 8.923 7.112 1.811 RESID 56 (Q): N 117.830 117.830 115.998 1.832 RESID 56 (Q): HA 4.036 4.036 4.020 0.016 RESID 56 (Q): CA 57.329 57.329 58.232 -0.903 RESID 56 (Q): CB 25.312 25.312 28.642 -3.330 RESID 56 (Q): H 7.994 7.994 8.129 -0.135 RESID 57 (N): N 119.840 119.840 115.400 4.440 RESID 57 (N): HA 4.632 4.632 4.674 -0.042 RESID 57 (N): CA 55.637 55.637 53.225 2.412 RESID 57 (N): CB 35.824 35.824 39.762 -3.938 RESID 57 (N): H 8.715 8.715 7.592 1.123 RESID 58 (R): N 125.366 125.366 123.197 2.169 RESID 58 (R): HA 3.656 3.656 3.691 -0.035 RESID 58 (R): CA 53.865 53.865 56.600 -2.735 RESID 58 (R): CB 25.436 25.436 28.393 -2.957 RESID 58 (R): H 8.806 8.806 7.557 1.249 RESID 59 (R): N 120.172 120.172 119.145 1.027 RESID 59 (R): CB 29.582 29.582 27.494 2.087 RESID 59 (R): H 8.345 8.345 8.550 -0.205 RESID 60 (A): N 122.418 122.418 118.370 4.048 RESID 60 (A): HA 4.420 4.420 4.504 -0.084 RESID 60 (A): CA 53.005 53.005 51.936 1.069 RESID 60 (A): CB 15.567 15.567 19.639 -4.072 RESID 60 (A): H 7.587 7.587 7.962 -0.375 RESID 61 (K): N 119.912 119.912 120.486 -0.574 RESID 61 (K): HA 4.003 4.003 4.044 -0.041 RESID 61 (K): CA 57.164 57.164 59.704 -2.540 RESID 61 (K): CB 30.390 30.390 31.883 -1.493 RESID 61 (K): H 7.856 7.856 7.323 0.533 RESID 62 (W): N 119.782 119.782 118.454 1.328 RESID 62 (W): HA 4.535 4.535 4.547 -0.012 RESID 62 (W): CA 57.359 57.359 60.050 -2.691 RESID 62 (W): CB 27.020 27.020 28.534 -1.514 RESID 62 (W): H 8.265 8.265 7.976 0.289 RESID 63 (K): N 117.139 117.139 119.654 -2.515 RESID 63 (K): HA 3.713 3.713 4.028 -0.315 RESID 63 (K): CA 56.518 56.518 59.146 -2.628 RESID 63 (K): CB 30.224 30.224 31.950 -1.726 RESID 63 (K): H 8.262 8.262 8.216 0.046 RESID 64 (R): N 118.868 118.868 117.776 1.092 RESID 64 (R): HA 4.192 4.192 4.089 0.103 RESID 64 (R): CA 56.249 56.249 58.585 -2.336 RESID 64 (R): CB 28.227 28.227 30.220 -1.992 RESID 64 (R): H 7.737 7.737 8.195 -0.458 RESID 65 (I): N 119.744 119.744 120.081 -0.337 RESID 65 (I): HA 4.012 4.012 3.873 0.139 RESID 65 (I): CA 60.187 60.187 64.323 -4.136 RESID 65 (I): CB 35.588 35.588 37.895 -2.307 RESID 65 (I): H 8.010 8.010 7.894 0.116 RESID 66 (K): N 122.316 122.316 119.818 2.498 RESID 66 (K): HA 4.106 4.106 4.211 -0.105 RESID 66 (K): CA 54.657 54.657 55.405 -0.748 RESID 66 (K): CB 29.634 29.634 30.897 -1.263 RESID 66 (K): H 8.055 8.055 8.120 -0.065 RESID 67 (A): N 122.520 122.520 122.937 -0.417 RESID 67 (A): HA 4.291 4.291 4.331 -0.040 RESID 67 (A): CA 50.463 50.463 51.881 -1.418 RESID 67 (A): CB 16.535 16.535 17.715 -1.180 RESID 67 (A): H 7.846 7.846 7.633 0.213 RESID 68 (G): N 106.371 106.371 113.858 -7.487 RESID 68 (G): CA 42.991 42.991 45.545 -2.554 RESID 68 (G): H 8.053 8.053 8.193 -0.140 RESID 69 (N): N 118.766 118.766 120.190 -1.424 RESID 69 (N): HA 4.832 4.832 4.835 -0.003 RESID 69 (N): CA 50.749 50.749 52.941 -2.192 RESID 69 (N): CB 36.737 36.737 38.059 -1.322 RESID 69 (N): H 8.166 8.166 8.439 -0.273 RESID 70 (V): N 119.471 119.471 122.659 -3.188 RESID 70 (V): HA 4.265 4.265 4.388 -0.123 RESID 70 (V): CA 59.765 59.765 61.742 -1.976 RESID 70 (V): CB 30.482 30.482 33.787 -3.305 RESID 70 (V): H 8.087 8.087 8.096 -0.009 N HA C CA CB H RESID 4 (G): 2.410 ----- ----- -2.423 ----- -0.554 RESID 5 (G): -1.133 ----- ----- -1.745 ----- -0.574 RESID 6 (K): 1.313 -0.721 ----- -1.846 -4.358 -0.648 RESID 7 (S): 2.383 -0.264 ----- -2.184 -3.113 0.015 RESID 8 (R): ----- -0.124 ----- -2.555 -2.424 ----- RESID 9 (R): 2.734 -0.155 ----- -1.009 -4.311 0.689 RESID 10 (R): -0.528 0.121 ----- -2.182 -0.416 -0.546 RESID 11 (R): 3.250 -0.160 ----- -2.117 -0.362 0.846 RESID 12 (T): 9.613 -0.268 ----- -0.049 -2.190 0.372 RESID 13 (A): -0.821 0.178 ----- -3.815 -3.632 0.625 RESID 14 (F): 5.029 -0.442 ----- 1.657 -2.985 0.583 RESID 15 (T): 1.136 -0.204 ----- -1.889 -3.352 0.256 RESID 16 (S): -0.951 0.621 ----- -2.292 -3.479 0.333 RESID 17 (E): 1.676 0.005 ----- -1.349 -2.267 -0.155 RESID 18 (Q): 2.961 -0.320 ----- 0.020 3.186 0.144 RESID 19 (L): -2.690 -0.553 ----- 0.253 -3.040 0.500 RESID 20 (L): -2.685 0.225 ----- -4.137 -1.664 0.409 RESID 21 (E): 1.238 0.178 ----- -3.498 -1.482 -0.955 RESID 22 (L): 1.716 -0.308 ----- -1.748 -5.927 0.209 RESID 23 (E): 0.631 -0.009 ----- -2.656 -2.999 -0.172 RESID 24 (K): -0.443 -0.008 ----- -2.268 ----- -0.248 RESID 25 (E): 0.948 0.143 ----- -2.018 -2.889 -0.229 RESID 26 (F): 0.918 0.059 ----- -2.434 1.788 0.908 RESID 27 (H): -3.491 -0.497 ----- -2.893 -3.329 -0.127 RESID 28 (C): -0.571 0.084 ----- -5.612 10.592 -0.880 RESID 29 (K): 2.289 0.276 ----- -0.897 -0.368 1.370 RESID 30 (K): -6.675 -0.039 ----- -2.945 -1.931 -0.688 RESID 31 (Y): -0.023 -0.069 ----- -1.493 0.045 0.783 RESID 32 (L): -4.299 0.214 ----- -3.424 -0.111 0.065 RESID 33 (S): -1.180 -0.379 ----- -3.739 0.872 0.571 RESID 34 (L): -4.912 0.134 ----- -1.756 -1.241 0.305 RESID 35 (T): -2.514 0.017 ----- -2.505 -2.631 -0.053 RESID 36 (E): 3.480 -0.108 ----- -1.525 -0.898 -0.592 RESID 37 (R): 0.529 -0.632 ----- 0.605 -2.331 0.884 RESID 38 (S): -1.448 -0.487 ----- -0.037 1.195 -0.029 RESID 39 (Q): 0.062 0.054 ----- -2.278 -2.767 0.458 RESID 40 (I): 1.659 0.296 ----- -2.440 -1.451 -0.181 RESID 41 (A): 2.297 -0.281 ----- -0.292 -3.077 -0.031 RESID 42 (H): 0.647 -0.997 ----- -2.376 -6.031 0.050 RESID 43 (A): -0.427 -0.438 ----- -0.959 -4.046 0.281 RESID 44 (L): -5.187 0.222 ----- -4.578 -2.836 0.362 RESID 45 (K): 2.436 -0.379 ----- -1.108 -7.103 -0.288 RESID 46 (L): 0.337 0.381 ----- -3.852 1.134 0.940 RESID 47 (S): 2.635 0.078 ----- -2.728 -2.790 1.134 RESID 48 (E): -2.653 -0.216 ----- -1.585 -2.672 0.163 RESID 49 (V): -0.687 0.007 ----- -1.475 -2.053 -0.075 RESID 50 (Q): 2.800 0.023 ----- -0.150 -1.996 -0.060 RESID 51 (V): -3.540 0.024 ----- -1.927 -1.593 -0.872 RESID 52 (K): -0.259 -0.366 ----- -2.212 -1.742 0.341 RESID 53 (I): 0.917 -0.297 ----- -2.304 -2.802 0.963 RESID 54 (W): 1.023 0.675 ----- -1.914 -3.135 0.382 RESID 55 (F): 2.241 -0.276 ----- 0.176 -1.421 1.811 RESID 56 (Q): 1.832 0.016 ----- -0.903 -3.330 -0.135 RESID 57 (N): 4.440 -0.042 ----- 2.412 -3.938 1.123 RESID 58 (R): 2.169 -0.035 ----- -2.735 -2.957 1.249 RESID 59 (R): 1.027 ----- ----- ----- 2.087 -0.205 RESID 60 (A): 4.048 -0.084 ----- 1.069 -4.072 -0.375 RESID 61 (K): -0.574 -0.041 ----- -2.540 -1.493 0.533 RESID 62 (W): 1.328 -0.012 ----- -2.691 -1.514 0.289 RESID 63 (K): -2.515 -0.315 ----- -2.628 -1.726 0.046 RESID 64 (R): 1.092 0.103 ----- -2.336 -1.992 -0.458 RESID 65 (I): -0.337 0.139 ----- -4.136 -2.307 0.116 RESID 66 (K): 2.498 -0.105 ----- -0.748 -1.263 -0.065 RESID 67 (A): -0.417 -0.040 ----- -1.418 -1.180 0.213 RESID 68 (G): -7.487 ----- ----- -2.554 ----- -0.140 RESID 69 (N): -1.424 -0.003 ----- -2.192 -1.322 -0.273 RESID 70 (V): -3.188 -0.123 ----- -1.976 -3.305 -0.009 DATA CS_STAT_INFO N RMS: 2.824 ppm Count: 66 Average Difference: -0.253 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 64 Average Difference: 0.085 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.348 ppm Count: 67 Average Difference: 1.873 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 3.087 ppm Count: 64 Average Difference: 1.931 +/- 2.428 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 66 Average Difference: -0.162 +/- 0.572 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.646 -0.147 RESID 3 (P): CA 61.077 61.077 62.536 -1.459 RESID 3 (P): CB 29.635 29.635 32.416 -2.781 RESID 4 (G): N 109.482 109.482 106.418 3.064 RESID 4 (G): CA 42.963 42.963 44.596 -1.633 RESID 4 (G): H 8.521 8.521 8.429 0.092 RESID 5 (G): N 108.605 108.605 109.308 -0.703 RESID 5 (G): CA 42.869 42.869 44.520 -1.651 RESID 5 (G): H 8.245 8.245 8.195 0.050 RESID 6 (K): N 120.900 120.900 121.412 -0.512 RESID 6 (K): HA 4.454 4.454 4.145 0.309 RESID 6 (K): CA 53.594 53.594 56.724 -3.130 RESID 6 (K): CB 31.034 31.034 32.775 -1.740 RESID 6 (K): H 8.201 8.201 8.196 0.005 RESID 7 (S): N 118.055 118.055 119.326 -1.271 RESID 7 (S): HA 4.533 4.533 4.284 0.249 RESID 7 (S): CA 55.637 55.637 58.570 -2.933 RESID 7 (S): CB 61.343 61.343 63.709 -2.366 RESID 7 (S): H 8.425 8.425 8.299 0.126 RESID 8 (R): HA 4.547 4.547 4.395 0.152 RESID 8 (R): CA 53.146 53.146 55.378 -2.232 RESID 8 (R): CB 29.317 29.317 31.747 -2.429 RESID 9 (R): N 124.954 124.954 125.156 -0.202 RESID 9 (R): HA 4.321 4.321 4.289 0.032 RESID 9 (R): CA 54.049 54.049 56.188 -2.139 RESID 9 (R): CB 28.705 28.705 28.704 0.001 RESID 9 (R): H 9.037 9.037 8.941 0.096 RESID 10 (R): N 122.493 122.493 120.677 1.816 RESID 10 (R): HA 4.322 4.322 4.333 -0.011 RESID 10 (R): CA 53.971 53.971 56.061 -2.090 RESID 10 (R): CB 28.386 28.386 28.723 -0.337 RESID 10 (R): H 8.350 8.350 8.356 -0.006 RESID 11 (R): N 123.361 123.361 120.855 2.506 RESID 11 (R): HA 4.312 4.312 4.190 0.122 RESID 11 (R): CA 53.146 53.146 55.997 -2.851 RESID 11 (R): CB 30.162 30.162 28.247 1.915 RESID 11 (R): H 8.508 8.508 8.039 0.469 RESID 12 (T): N 126.287 126.287 117.994 8.293 RESID 12 (T): HA 3.790 3.790 4.033 -0.243 RESID 12 (T): CA 62.948 62.948 62.504 0.444 RESID 12 (T): CB 66.854 66.854 69.269 -2.415 RESID 12 (T): H 8.068 8.068 7.509 0.559 RESID 13 (A): N 129.745 129.745 131.233 -1.488 RESID 13 (A): HA 4.664 4.664 4.487 0.177 RESID 13 (A): CA 47.602 47.602 51.321 -3.719 RESID 13 (A): CB 16.412 16.412 18.146 -1.734 RESID 13 (A): H 8.317 8.317 8.264 0.053 RESID 14 (F): N 124.589 124.589 118.781 5.808 RESID 14 (F): HA 4.708 4.708 4.789 -0.081 RESID 14 (F): CA 56.288 56.288 55.781 0.507 RESID 14 (F): CB 38.229 38.229 40.241 -2.012 RESID 14 (F): H 8.594 8.594 7.430 1.164 RESID 15 (T): N 113.746 113.746 113.215 0.531 RESID 15 (T): HA 4.575 4.575 4.784 -0.209 RESID 15 (T): CA 58.027 58.027 60.160 -2.133 RESID 15 (T): CB 68.256 68.256 70.491 -2.235 RESID 15 (T): H 9.053 9.053 8.067 0.986 RESID 16 (S): N 116.624 116.624 120.730 -4.106 RESID 16 (S): HA 4.713 4.713 4.377 0.336 RESID 16 (S): CA 59.750 59.750 60.438 -0.688 RESID 16 (S): CB 59.639 59.639 63.277 -3.638 RESID 16 (S): H 9.092 9.092 8.777 0.315 RESID 17 (E): N 120.287 120.287 121.902 -1.615 RESID 17 (E): HA 4.081 4.081 4.172 -0.091 RESID 17 (E): CA 57.565 57.565 59.324 -1.759 RESID 17 (E): CB 26.998 26.998 29.728 -2.730 RESID 17 (E): H 8.560 8.560 8.149 0.411 RESID 18 (Q): N 118.169 118.169 120.165 -1.996 RESID 18 (Q): HA 3.898 3.898 4.051 -0.153 RESID 18 (Q): CA 56.609 56.609 58.324 -1.715 RESID 18 (Q): CB 32.647 32.647 28.950 3.697 RESID 18 (Q): H 7.769 7.769 7.575 0.194 RESID 19 (L): N 116.929 116.929 119.895 -2.966 RESID 19 (L): HA 3.655 3.655 3.961 -0.306 RESID 19 (L): CA 55.390 55.390 56.771 -1.381 RESID 19 (L): CB 39.414 39.414 41.113 -1.699 RESID 19 (L): H 8.227 8.227 8.219 0.008 RESID 20 (L): N 118.864 118.864 121.128 -2.264 RESID 20 (L): HA 4.034 4.034 3.915 0.119 RESID 20 (L): CA 55.765 55.765 58.177 -2.412 RESID 20 (L): CB 39.758 39.758 41.612 -1.854 RESID 20 (L): H 8.037 8.037 7.403 0.634 RESID 21 (E): N 118.147 118.147 118.388 -0.241 RESID 21 (E): HA 4.159 4.159 4.043 0.116 RESID 21 (E): CA 56.062 56.062 59.069 -3.007 RESID 21 (E): CB 27.576 27.576 29.135 -1.559 RESID 21 (E): H 7.491 7.491 7.705 -0.214 RESID 22 (L): N 122.316 122.316 121.155 1.161 RESID 22 (L): HA 3.534 3.534 3.768 -0.234 RESID 22 (L): CA 56.091 56.091 58.212 -2.121 RESID 22 (L): CB 35.557 35.557 41.645 -6.088 RESID 22 (L): H 8.254 8.254 7.467 0.787 RESID 23 (E): N 117.645 117.645 118.314 -0.669 RESID 23 (E): HA 4.319 4.319 4.146 0.173 RESID 23 (E): CA 56.627 56.627 59.324 -2.697 RESID 23 (E): CB 26.800 26.800 29.614 -2.814 RESID 23 (E): H 8.084 8.084 8.239 -0.155 RESID 24 (K): N 120.989 120.989 118.837 2.152 RESID 24 (K): HA 4.088 4.088 4.118 -0.030 RESID 24 (K): CA 57.392 57.392 58.566 -1.173 RESID 24 (K): H 7.884 7.884 8.130 -0.246 RESID 25 (E): N 119.686 119.686 120.428 -0.742 RESID 25 (E): HA 4.325 4.325 4.063 0.262 RESID 25 (E): CA 56.529 56.529 59.249 -2.720 RESID 25 (E): CB 26.344 26.344 29.424 -3.080 RESID 25 (E): H 8.179 8.179 7.774 0.405 RESID 26 (F): N 121.229 121.229 117.041 4.188 RESID 26 (F): HA 4.769 4.769 4.757 0.012 RESID 26 (F): CA 57.746 57.746 59.754 -2.008 RESID 26 (F): CB 41.554 41.554 39.280 2.274 RESID 26 (F): H 8.896 8.896 8.148 0.748 RESID 27 (H): N 115.789 115.789 117.606 -1.817 RESID 27 (H): HA 4.069 4.069 4.517 -0.448 RESID 27 (H): CA 56.598 56.598 58.582 -1.984 RESID 27 (H): CB 27.235 27.235 30.938 -3.703 RESID 27 (H): H 8.110 8.110 7.592 0.518 RESID 28 (C): N 115.311 115.311 116.632 -1.321 RESID 28 (C): HA 4.553 4.553 4.343 0.210 RESID 28 (C): CA 54.270 54.270 60.641 -6.371 RESID 28 (C): CB 39.551 39.551 29.988 9.562 RESID 28 (C): H 7.470 7.470 7.794 -0.324 RESID 29 (K): N 122.013 122.013 118.078 3.935 RESID 29 (K): HA 4.412 4.412 4.356 0.056 RESID 29 (K): CA 53.840 53.840 54.402 -0.562 RESID 29 (K): CB 32.448 32.448 33.514 -1.066 RESID 29 (K): H 8.648 8.648 7.831 0.817 RESID 30 (K): N 117.519 117.519 120.299 -2.780 RESID 30 (K): HA 3.837 3.837 3.807 0.030 RESID 30 (K): CA 53.748 53.748 55.326 -1.578 RESID 30 (K): CB 30.195 30.195 31.823 -1.629 RESID 30 (K): H 7.887 7.887 8.540 -0.653 RESID 31 (Y): N 112.770 112.770 112.066 0.704 RESID 31 (Y): HA 4.591 4.591 4.810 -0.219 RESID 31 (Y): CA 53.415 53.415 56.227 -2.812 RESID 31 (Y): CB 39.905 39.905 39.022 0.883 RESID 31 (Y): H 7.368 7.368 6.257 1.111 RESID 32 (L): N 120.286 120.286 121.316 -1.030 RESID 32 (L): HA 4.766 4.766 4.566 0.200 RESID 32 (L): CA 50.290 50.290 54.849 -4.559 RESID 32 (L): CB 42.846 42.846 45.310 -2.464 RESID 32 (L): H 8.442 8.442 8.609 -0.167 RESID 33 (S): N 120.490 120.490 117.714 2.776 RESID 33 (S): HA 4.045 4.045 4.556 -0.511 RESID 33 (S): CA 54.957 54.957 58.415 -3.458 RESID 33 (S): CB 63.875 63.875 64.082 -0.207 RESID 33 (S): H 9.439 9.439 8.498 0.941 RESID 34 (L): N 121.725 121.725 124.448 -2.723 RESID 34 (L): HA 4.059 4.059 4.170 -0.111 RESID 34 (L): CA 56.683 56.683 58.456 -1.773 RESID 34 (L): CB 38.920 38.920 40.410 -1.490 RESID 34 (L): H 8.886 8.886 8.840 0.046 RESID 35 (T): N 113.779 113.779 113.181 0.598 RESID 35 (T): HA 4.047 4.047 3.965 0.082 RESID 35 (T): CA 63.322 63.322 66.267 -2.945 RESID 35 (T): CB 65.973 65.973 68.118 -2.146 RESID 35 (T): H 8.142 8.142 8.327 -0.185 RESID 36 (E): N 122.728 122.728 120.502 2.226 RESID 36 (E): HA 4.036 4.036 4.084 -0.048 RESID 36 (E): CA 56.454 56.454 59.050 -2.595 RESID 36 (E): CB 27.949 27.949 29.069 -1.120 RESID 36 (E): H 7.658 7.658 7.897 -0.239 RESID 37 (R): N 118.862 118.862 120.337 -1.475 RESID 37 (R): HA 3.842 3.842 4.098 -0.256 RESID 37 (R): CA 57.537 57.537 58.999 -1.462 RESID 37 (R): CB 28.496 28.496 30.277 -1.781 RESID 37 (R): H 8.762 8.762 7.905 0.857 RESID 38 (S): N 113.126 113.126 114.802 -1.676 RESID 38 (S): HA 4.039 4.039 4.167 -0.128 RESID 38 (S): CA 60.349 60.349 61.309 -0.960 RESID 38 (S): CB 65.383 65.383 62.924 2.459 RESID 38 (S): H 7.989 7.989 7.869 0.120 RESID 39 (Q): N 121.461 121.461 121.310 0.151 RESID 39 (Q): HA 4.176 4.176 3.952 0.224 RESID 39 (Q): CA 56.766 56.766 58.974 -2.208 RESID 39 (Q): CB 25.985 25.985 28.673 -2.688 RESID 39 (Q): H 8.017 8.017 7.426 0.591 RESID 40 (I): N 121.303 121.303 120.004 1.299 RESID 40 (I): HA 3.943 3.943 3.455 0.488 RESID 40 (I): CA 62.170 62.170 65.391 -3.221 RESID 40 (I): CB 35.984 35.984 37.609 -1.625 RESID 40 (I): H 8.290 8.290 7.383 0.907 RESID 41 (A): N 121.610 121.610 118.409 3.201 RESID 41 (A): HA 3.757 3.757 3.993 -0.236 RESID 41 (A): CA 53.812 53.812 54.550 -0.738 RESID 41 (A): CB 15.288 15.288 18.486 -3.199 RESID 41 (A): H 8.201 8.201 7.856 0.345 RESID 42 (H): N 114.498 114.498 113.795 0.703 RESID 42 (H): HA 3.751 3.751 4.655 -0.904 RESID 42 (H): CA 53.713 53.713 56.002 -2.289 RESID 42 (H): CB 25.282 25.282 31.706 -6.423 RESID 42 (H): H 8.136 8.136 7.737 0.399 RESID 43 (A): N 121.763 121.763 121.488 0.275 RESID 43 (A): HA 4.118 4.118 4.381 -0.263 RESID 43 (A): CA 52.521 52.521 53.135 -0.613 RESID 43 (A): CB 16.046 16.046 20.045 -3.999 RESID 43 (A): H 8.181 8.181 8.283 -0.102 RESID 44 (L): N 114.063 114.063 119.172 -5.109 RESID 44 (L): HA 4.416 4.416 4.286 0.130 RESID 44 (L): CA 51.814 51.814 55.432 -3.618 RESID 44 (L): CB 40.181 40.181 43.709 -3.528 RESID 44 (L): H 8.016 8.016 7.654 0.362 RESID 45 (K): N 116.933 116.933 116.352 0.581 RESID 45 (K): HA 4.026 4.026 4.490 -0.464 RESID 45 (K): CA 54.887 54.887 56.169 -1.282 RESID 45 (K): CB 26.031 26.031 32.137 -6.106 RESID 45 (K): H 7.867 7.867 8.251 -0.384 RESID 46 (L): N 119.776 119.776 118.875 0.901 RESID 46 (L): HA 4.937 4.937 4.769 0.168 RESID 46 (L): CA 49.983 49.983 53.899 -3.916 RESID 46 (L): CB 45.389 45.389 43.795 1.594 RESID 46 (L): H 8.517 8.517 7.653 0.864 RESID 47 (S): N 114.945 114.945 116.083 -1.138 RESID 47 (S): HA 4.856 4.856 4.711 0.145 RESID 47 (S): CA 54.112 54.112 56.860 -2.748 RESID 47 (S): CB 62.635 62.635 64.298 -1.663 RESID 47 (S): H 9.225 9.225 8.800 0.425 RESID 48 (E): N 122.216 122.216 128.438 -6.222 RESID 48 (E): HA 3.778 3.778 4.004 -0.226 RESID 48 (E): CA 58.893 58.893 60.541 -1.647 RESID 48 (E): CB 27.002 27.002 29.636 -2.634 RESID 48 (E): H 9.278 9.278 9.122 0.156 RESID 49 (V): N 118.235 118.235 118.592 -0.357 RESID 49 (V): HA 3.854 3.854 3.937 -0.083 RESID 49 (V): CA 63.808 63.808 65.613 -1.805 RESID 49 (V): CB 29.556 29.556 31.184 -1.629 RESID 49 (V): H 7.993 7.993 8.016 -0.023 RESID 50 (Q): N 119.879 119.879 118.902 0.977 RESID 50 (Q): HA 4.296 4.296 4.167 0.129 RESID 50 (Q): CA 57.495 57.495 58.491 -0.996 RESID 50 (Q): CB 27.381 27.381 28.750 -1.369 RESID 50 (Q): H 7.705 7.705 7.711 -0.006 RESID 51 (V): N 117.905 117.905 121.502 -3.597 RESID 51 (V): HA 3.818 3.818 3.693 0.125 RESID 51 (V): CA 64.839 64.839 66.465 -1.625 RESID 51 (V): CB 29.968 29.968 31.417 -1.449 RESID 51 (V): H 7.629 7.629 8.540 -0.910 RESID 52 (K): N 120.669 120.669 119.027 1.642 RESID 52 (K): HA 4.168 4.168 4.424 -0.256 RESID 52 (K): CA 57.489 57.489 59.523 -2.034 RESID 52 (K): CB 30.473 30.473 32.599 -2.126 RESID 52 (K): H 8.802 8.802 7.880 0.922 RESID 53 (I): N 120.041 120.041 116.298 3.743 RESID 53 (I): HA 3.710 3.710 4.272 -0.562 RESID 53 (I): CA 61.549 61.549 62.539 -0.990 RESID 53 (I): CB 35.022 35.022 39.023 -4.001 RESID 53 (I): H 8.711 8.711 7.774 0.937 RESID 54 (W): N 123.292 123.292 124.702 -1.410 RESID 54 (W): HA 4.731 4.731 4.193 0.538 RESID 54 (W): CA 60.105 60.105 62.103 -1.998 RESID 54 (W): CB 26.108 26.108 29.377 -3.269 RESID 54 (W): H 8.467 8.467 7.906 0.561 RESID 55 (F): N 118.279 118.279 117.009 1.270 RESID 55 (F): HA 3.801 3.801 4.136 -0.335 RESID 55 (F): CA 61.097 61.097 61.350 -0.253 RESID 55 (F): CB 36.812 36.812 38.482 -1.670 RESID 55 (F): H 8.923 8.923 7.776 1.147 RESID 56 (Q): N 117.830 117.830 115.886 1.944 RESID 56 (Q): HA 4.036 4.036 4.163 -0.127 RESID 56 (Q): CA 57.329 57.329 57.538 -0.209 RESID 56 (Q): CB 25.312 25.312 27.963 -2.651 RESID 56 (Q): H 7.994 7.994 8.023 -0.029 RESID 57 (N): N 119.840 119.840 115.272 4.568 RESID 57 (N): HA 4.632 4.632 4.783 -0.151 RESID 57 (N): CA 55.637 55.637 54.203 1.434 RESID 57 (N): CB 35.824 35.824 39.762 -3.938 RESID 57 (N): H 8.715 8.715 7.750 0.965 RESID 58 (R): N 125.366 125.366 122.107 3.259 RESID 58 (R): HA 3.656 3.656 3.791 -0.135 RESID 58 (R): CA 53.865 53.865 56.969 -3.104 RESID 58 (R): CB 25.436 25.436 29.306 -3.870 RESID 58 (R): H 8.806 8.806 7.409 1.397 RESID 59 (R): N 120.172 120.172 117.231 2.941 RESID 59 (R): CB 29.582 29.582 30.282 -0.700 RESID 59 (R): H 8.345 8.345 7.612 0.733 RESID 60 (A): N 122.418 122.418 122.626 -0.208 RESID 60 (A): HA 4.420 4.420 4.242 0.178 RESID 60 (A): CA 53.005 53.005 53.830 -0.824 RESID 60 (A): CB 15.567 15.567 18.301 -2.734 RESID 60 (A): H 7.587 7.587 7.872 -0.285 RESID 61 (K): N 119.912 119.912 119.782 0.130 RESID 61 (K): HA 4.003 4.003 3.823 0.180 RESID 61 (K): CA 57.164 57.164 59.505 -2.341 RESID 61 (K): CB 30.390 30.390 31.861 -1.471 RESID 61 (K): H 7.856 7.856 8.100 -0.244 RESID 62 (W): N 119.782 119.782 117.183 2.599 RESID 62 (W): HA 4.535 4.535 4.494 0.041 RESID 62 (W): CA 57.359 57.359 59.317 -1.958 RESID 62 (W): CB 27.020 27.020 28.889 -1.869 RESID 62 (W): H 8.265 8.265 7.504 0.761 RESID 63 (K): N 117.139 117.139 120.381 -3.242 RESID 63 (K): HA 3.713 3.713 4.060 -0.347 RESID 63 (K): CA 56.518 56.518 59.123 -2.605 RESID 63 (K): CB 30.224 30.224 32.061 -1.837 RESID 63 (K): H 8.262 8.262 8.198 0.064 RESID 64 (R): N 118.868 118.868 118.426 0.442 RESID 64 (R): HA 4.192 4.192 4.165 0.027 RESID 64 (R): CA 56.249 56.249 58.501 -2.252 RESID 64 (R): CB 28.227 28.227 29.494 -1.267 RESID 64 (R): H 7.737 7.737 8.325 -0.588 RESID 65 (I): N 119.744 119.744 114.848 4.896 RESID 65 (I): HA 4.012 4.012 4.197 -0.185 RESID 65 (I): CA 60.187 60.187 61.626 -1.439 RESID 65 (I): CB 35.588 35.588 38.888 -3.300 RESID 65 (I): H 8.010 8.010 7.626 0.384 RESID 66 (K): N 122.316 122.316 119.431 2.885 RESID 66 (K): HA 4.106 4.106 4.405 -0.299 RESID 66 (K): CA 54.657 54.657 55.507 -0.850 RESID 66 (K): CB 29.634 29.634 34.515 -4.881 RESID 66 (K): H 8.055 8.055 7.683 0.372 RESID 67 (A): N 122.520 122.520 123.854 -1.334 RESID 67 (A): HA 4.291 4.291 4.276 0.015 RESID 67 (A): CA 50.463 50.463 52.829 -2.366 RESID 67 (A): CB 16.535 16.535 18.806 -2.272 RESID 67 (A): H 7.846 7.846 7.669 0.177 RESID 68 (G): N 106.371 106.371 111.300 -4.929 RESID 68 (G): CA 42.991 42.991 44.805 -1.814 RESID 68 (G): H 8.053 8.053 8.641 -0.588 RESID 69 (N): N 118.766 118.766 123.306 -4.540 RESID 69 (N): HA 4.832 4.832 4.856 -0.024 RESID 69 (N): CA 50.749 50.749 52.456 -1.708 RESID 69 (N): CB 36.737 36.737 40.642 -3.905 RESID 69 (N): H 8.166 8.166 8.557 -0.391 RESID 70 (V): N 119.471 119.471 120.735 -1.264 RESID 70 (V): HA 4.265 4.265 4.355 -0.090 RESID 70 (V): CA 59.765 59.765 61.962 -2.197 RESID 70 (V): CB 30.482 30.482 31.557 -1.075 RESID 70 (V): H 8.087 8.087 8.604 -0.517 N HA C CA CB H RESID 4 (G): 3.064 ----- ----- -1.633 ----- 0.092 RESID 5 (G): -0.703 ----- ----- -1.651 ----- 0.050 RESID 6 (K): -0.512 0.309 ----- -3.130 -1.740 0.005 RESID 7 (S): -1.271 0.249 ----- -2.933 -2.366 0.126 RESID 8 (R): ----- 0.152 ----- -2.232 -2.429 ----- RESID 9 (R): -0.202 0.032 ----- -2.139 0.001 0.096 RESID 10 (R): 1.816 -0.011 ----- -2.090 -0.337 -0.006 RESID 11 (R): 2.506 0.122 ----- -2.851 1.915 0.469 RESID 12 (T): 8.293 -0.243 ----- 0.444 -2.415 0.559 RESID 13 (A): -1.488 0.177 ----- -3.719 -1.734 0.053 RESID 14 (F): 5.808 -0.081 ----- 0.507 -2.012 1.164 RESID 15 (T): 0.531 -0.209 ----- -2.133 -2.235 0.986 RESID 16 (S): -4.106 0.336 ----- -0.688 -3.638 0.315 RESID 17 (E): -1.615 -0.091 ----- -1.759 -2.730 0.411 RESID 18 (Q): -1.996 -0.153 ----- -1.715 3.697 0.194 RESID 19 (L): -2.966 -0.306 ----- -1.381 -1.699 0.008 RESID 20 (L): -2.264 0.119 ----- -2.412 -1.854 0.634 RESID 21 (E): -0.241 0.116 ----- -3.007 -1.559 -0.214 RESID 22 (L): 1.161 -0.234 ----- -2.121 -6.088 0.787 RESID 23 (E): -0.669 0.173 ----- -2.697 -2.814 -0.155 RESID 24 (K): 2.152 -0.030 ----- -1.173 ----- -0.246 RESID 25 (E): -0.742 0.262 ----- -2.720 -3.080 0.405 RESID 26 (F): 4.188 0.012 ----- -2.008 2.274 0.748 RESID 27 (H): -1.817 -0.448 ----- -1.984 -3.703 0.518 RESID 28 (C): -1.321 0.210 ----- -6.371 9.562 -0.324 RESID 29 (K): 3.935 0.056 ----- -0.562 -1.066 0.817 RESID 30 (K): -2.780 0.030 ----- -1.578 -1.629 -0.653 RESID 31 (Y): 0.704 -0.219 ----- -2.812 0.883 1.111 RESID 32 (L): -1.030 0.200 ----- -4.559 -2.464 -0.167 RESID 33 (S): 2.776 -0.511 ----- -3.458 -0.207 0.941 RESID 34 (L): -2.723 -0.111 ----- -1.773 -1.490 0.046 RESID 35 (T): 0.598 0.082 ----- -2.945 -2.146 -0.185 RESID 36 (E): 2.226 -0.048 ----- -2.595 -1.120 -0.239 RESID 37 (R): -1.475 -0.256 ----- -1.462 -1.781 0.857 RESID 38 (S): -1.676 -0.128 ----- -0.960 2.459 0.120 RESID 39 (Q): 0.151 0.224 ----- -2.208 -2.688 0.591 RESID 40 (I): 1.299 0.488 ----- -3.221 -1.625 0.907 RESID 41 (A): 3.201 -0.236 ----- -0.738 -3.199 0.345 RESID 42 (H): 0.703 -0.904 ----- -2.289 -6.423 0.399 RESID 43 (A): 0.275 -0.263 ----- -0.613 -3.999 -0.102 RESID 44 (L): -5.109 0.130 ----- -3.618 -3.528 0.362 RESID 45 (K): 0.581 -0.464 ----- -1.282 -6.106 -0.384 RESID 46 (L): 0.901 0.168 ----- -3.916 1.594 0.864 RESID 47 (S): -1.138 0.145 ----- -2.748 -1.663 0.425 RESID 48 (E): -6.222 -0.226 ----- -1.647 -2.634 0.156 RESID 49 (V): -0.357 -0.083 ----- -1.805 -1.629 -0.023 RESID 50 (Q): 0.977 0.129 ----- -0.996 -1.369 -0.006 RESID 51 (V): -3.597 0.125 ----- -1.625 -1.449 -0.910 RESID 52 (K): 1.642 -0.256 ----- -2.034 -2.126 0.922 RESID 53 (I): 3.743 -0.562 ----- -0.990 -4.001 0.937 RESID 54 (W): -1.410 0.538 ----- -1.998 -3.269 0.561 RESID 55 (F): 1.270 -0.335 ----- -0.253 -1.670 1.147 RESID 56 (Q): 1.944 -0.127 ----- -0.209 -2.651 -0.029 RESID 57 (N): 4.568 -0.151 ----- 1.434 -3.938 0.965 RESID 58 (R): 3.259 -0.135 ----- -3.104 -3.870 1.397 RESID 59 (R): 2.941 ----- ----- ----- -0.700 0.733 RESID 60 (A): -0.208 0.178 ----- -0.824 -2.734 -0.285 RESID 61 (K): 0.130 0.180 ----- -2.341 -1.471 -0.244 RESID 62 (W): 2.599 0.041 ----- -1.958 -1.869 0.761 RESID 63 (K): -3.242 -0.347 ----- -2.605 -1.837 0.064 RESID 64 (R): 0.442 0.027 ----- -2.252 -1.267 -0.588 RESID 65 (I): 4.896 -0.185 ----- -1.439 -3.300 0.384 RESID 66 (K): 2.885 -0.299 ----- -0.850 -4.881 0.372 RESID 67 (A): -1.334 0.015 ----- -2.366 -2.272 0.177 RESID 68 (G): -4.929 ----- ----- -1.814 ----- -0.588 RESID 69 (N): -4.540 -0.024 ----- -1.708 -3.905 -0.391 RESID 70 (V): -1.264 -0.090 ----- -2.197 -1.075 -0.517 DATA CS_STAT_INFO N RMS: 2.752 ppm Count: 66 Average Difference: -0.200 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 64 Average Difference: 0.045 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.302 ppm Count: 67 Average Difference: 1.970 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 2.990 ppm Count: 64 Average Difference: 1.842 +/- 2.374 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 66 Average Difference: -0.269 +/- 0.515 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.533 -0.034 RESID 3 (P): CA 61.077 61.077 63.308 -2.231 RESID 3 (P): CB 29.635 29.635 32.330 -2.695 RESID 4 (G): N 109.482 109.482 110.856 -1.374 RESID 4 (G): CA 42.963 42.963 45.222 -2.259 RESID 4 (G): H 8.521 8.521 8.257 0.264 RESID 5 (G): N 108.605 108.605 109.411 -0.806 RESID 5 (G): CA 42.869 42.869 44.662 -1.793 RESID 5 (G): H 8.245 8.245 8.368 -0.123 RESID 6 (K): N 120.900 120.900 123.894 -2.994 RESID 6 (K): HA 4.454 4.454 4.450 0.004 RESID 6 (K): CA 53.594 53.594 56.333 -2.739 RESID 6 (K): CB 31.034 31.034 33.083 -2.049 RESID 6 (K): H 8.201 8.201 8.224 -0.023 RESID 7 (S): N 118.055 118.055 115.391 2.664 RESID 7 (S): HA 4.533 4.533 4.493 0.040 RESID 7 (S): CA 55.637 55.637 57.884 -2.247 RESID 7 (S): CB 61.343 61.343 64.993 -3.650 RESID 7 (S): H 8.425 8.425 8.214 0.211 RESID 8 (R): HA 4.547 4.547 4.448 0.099 RESID 8 (R): CA 53.146 53.146 55.552 -2.406 RESID 8 (R): CB 29.317 29.317 29.984 -0.667 RESID 9 (R): N 124.954 124.954 123.405 1.549 RESID 9 (R): HA 4.321 4.321 4.197 0.124 RESID 9 (R): CA 54.049 54.049 56.142 -2.093 RESID 9 (R): CB 28.705 28.705 31.011 -2.306 RESID 9 (R): H 9.037 9.037 8.321 0.716 RESID 10 (R): N 122.493 122.493 122.817 -0.324 RESID 10 (R): HA 4.322 4.322 4.117 0.205 RESID 10 (R): CA 53.971 53.971 56.221 -2.250 RESID 10 (R): CB 28.386 28.386 28.903 -0.517 RESID 10 (R): H 8.350 8.350 8.821 -0.471 RESID 11 (R): N 123.361 123.361 121.322 2.039 RESID 11 (R): HA 4.312 4.312 4.210 0.102 RESID 11 (R): CA 53.146 53.146 55.746 -2.600 RESID 11 (R): CB 30.162 30.162 28.133 2.029 RESID 11 (R): H 8.508 8.508 7.952 0.556 RESID 12 (T): N 126.287 126.287 116.237 10.050 RESID 12 (T): HA 3.790 3.790 4.031 -0.241 RESID 12 (T): CA 62.948 62.948 61.995 0.954 RESID 12 (T): CB 66.854 66.854 69.706 -2.852 RESID 12 (T): H 8.068 8.068 7.677 0.391 RESID 13 (A): N 129.745 129.745 124.341 5.404 RESID 13 (A): HA 4.664 4.664 4.467 0.197 RESID 13 (A): CA 47.602 47.602 51.836 -4.234 RESID 13 (A): CB 16.412 16.412 19.730 -3.318 RESID 13 (A): H 8.317 8.317 7.703 0.614 RESID 14 (F): N 124.589 124.589 119.297 5.292 RESID 14 (F): HA 4.708 4.708 5.062 -0.354 RESID 14 (F): CA 56.288 56.288 56.325 -0.038 RESID 14 (F): CB 38.229 38.229 40.846 -2.617 RESID 14 (F): H 8.594 8.594 7.997 0.597 RESID 15 (T): N 113.746 113.746 113.632 0.114 RESID 15 (T): HA 4.575 4.575 4.662 -0.087 RESID 15 (T): CA 58.027 58.027 59.504 -1.476 RESID 15 (T): CB 68.256 68.256 70.635 -2.379 RESID 15 (T): H 9.053 9.053 8.159 0.895 RESID 16 (S): N 116.624 116.624 118.428 -1.804 RESID 16 (S): HA 4.713 4.713 4.260 0.453 RESID 16 (S): CA 59.750 59.750 60.827 -1.077 RESID 16 (S): CB 59.639 59.639 63.209 -3.571 RESID 16 (S): H 9.092 9.092 8.924 0.168 RESID 17 (E): N 120.287 120.287 120.929 -0.642 RESID 17 (E): HA 4.081 4.081 4.101 -0.020 RESID 17 (E): CA 57.565 57.565 59.105 -1.540 RESID 17 (E): CB 26.998 26.998 29.658 -2.660 RESID 17 (E): H 8.560 8.560 8.081 0.479 RESID 18 (Q): N 118.169 118.169 116.942 1.227 RESID 18 (Q): HA 3.898 3.898 4.149 -0.251 RESID 18 (Q): CA 56.609 56.609 57.371 -0.762 RESID 18 (Q): CB 32.647 32.647 29.241 3.406 RESID 18 (Q): H 7.769 7.769 7.578 0.191 RESID 19 (L): N 116.929 116.929 120.666 -3.737 RESID 19 (L): HA 3.655 3.655 3.923 -0.268 RESID 19 (L): CA 55.390 55.390 57.496 -2.106 RESID 19 (L): CB 39.414 39.414 41.791 -2.377 RESID 19 (L): H 8.227 8.227 8.691 -0.464 RESID 20 (L): N 118.864 118.864 118.956 -0.092 RESID 20 (L): HA 4.034 4.034 3.927 0.107 RESID 20 (L): CA 55.765 55.765 58.022 -2.257 RESID 20 (L): CB 39.758 39.758 41.830 -2.072 RESID 20 (L): H 8.037 8.037 7.736 0.301 RESID 21 (E): N 118.147 118.147 117.524 0.623 RESID 21 (E): HA 4.159 4.159 4.092 0.067 RESID 21 (E): CA 56.062 56.062 58.378 -2.316 RESID 21 (E): CB 27.576 27.576 29.299 -1.723 RESID 21 (E): H 7.491 7.491 7.948 -0.457 RESID 22 (L): N 122.316 122.316 121.557 0.759 RESID 22 (L): HA 3.534 3.534 3.750 -0.216 RESID 22 (L): CA 56.091 56.091 57.978 -1.887 RESID 22 (L): CB 35.557 35.557 41.769 -6.212 RESID 22 (L): H 8.254 8.254 7.699 0.555 RESID 23 (E): N 117.645 117.645 116.128 1.517 RESID 23 (E): HA 4.319 4.319 4.454 -0.135 RESID 23 (E): CA 56.627 56.627 58.850 -2.224 RESID 23 (E): CB 26.800 26.800 29.914 -3.114 RESID 23 (E): H 8.084 8.084 7.841 0.243 RESID 24 (K): N 120.989 120.989 121.371 -0.382 RESID 24 (K): HA 4.088 4.088 4.087 0.001 RESID 24 (K): CA 57.392 57.392 59.191 -1.800 RESID 24 (K): H 7.884 7.884 7.601 0.283 RESID 25 (E): N 119.686 119.686 118.645 1.041 RESID 25 (E): HA 4.325 4.325 4.301 0.024 RESID 25 (E): CA 56.529 56.529 57.115 -0.587 RESID 25 (E): CB 26.344 26.344 28.999 -2.655 RESID 25 (E): H 8.179 8.179 7.953 0.226 RESID 26 (F): N 121.229 121.229 118.582 2.647 RESID 26 (F): HA 4.769 4.769 5.290 -0.521 RESID 26 (F): CA 57.746 57.746 56.811 0.935 RESID 26 (F): CB 41.554 41.554 40.919 0.635 RESID 26 (F): H 8.896 8.896 7.535 1.361 RESID 27 (H): N 115.789 115.789 120.235 -4.446 RESID 27 (H): HA 4.069 4.069 4.435 -0.366 RESID 27 (H): CA 56.598 56.598 60.281 -3.683 RESID 27 (H): CB 27.235 27.235 30.483 -3.248 RESID 27 (H): H 8.110 8.110 8.382 -0.272 RESID 28 (C): N 115.311 115.311 116.332 -1.021 RESID 28 (C): HA 4.553 4.553 4.262 0.291 RESID 28 (C): CA 54.270 54.270 60.255 -5.985 RESID 28 (C): CB 39.551 39.551 28.839 10.712 RESID 28 (C): H 7.470 7.470 8.605 -1.135 RESID 29 (K): N 122.013 122.013 117.936 4.077 RESID 29 (K): HA 4.412 4.412 4.149 0.263 RESID 29 (K): CA 53.840 53.840 55.116 -1.276 RESID 29 (K): CB 32.448 32.448 33.156 -0.708 RESID 29 (K): H 8.648 8.648 7.569 1.079 RESID 30 (K): N 117.519 117.519 125.294 -7.775 RESID 30 (K): HA 3.837 3.837 3.707 0.130 RESID 30 (K): CA 53.748 53.748 54.287 -0.539 RESID 30 (K): CB 30.195 30.195 31.069 -0.874 RESID 30 (K): H 7.887 7.887 8.067 -0.180 RESID 31 (Y): N 112.770 112.770 113.255 -0.485 RESID 31 (Y): HA 4.591 4.591 4.963 -0.372 RESID 31 (Y): CA 53.415 53.415 56.413 -2.998 RESID 31 (Y): CB 39.905 39.905 38.367 1.538 RESID 31 (Y): H 7.368 7.368 6.961 0.407 RESID 32 (L): N 120.286 120.286 122.247 -1.961 RESID 32 (L): HA 4.766 4.766 4.906 -0.140 RESID 32 (L): CA 50.290 50.290 54.292 -4.002 RESID 32 (L): CB 42.846 42.846 44.289 -1.443 RESID 32 (L): H 8.442 8.442 8.287 0.155 RESID 33 (S): N 120.490 120.490 117.825 2.665 RESID 33 (S): HA 4.045 4.045 4.363 -0.318 RESID 33 (S): CA 54.957 54.957 58.237 -3.280 RESID 33 (S): CB 63.875 63.875 64.229 -0.354 RESID 33 (S): H 9.439 9.439 9.119 0.320 RESID 34 (L): N 121.725 121.725 123.836 -2.111 RESID 34 (L): HA 4.059 4.059 4.079 -0.020 RESID 34 (L): CA 56.683 56.683 58.554 -1.871 RESID 34 (L): CB 38.920 38.920 40.410 -1.490 RESID 34 (L): H 8.886 8.886 8.676 0.210 RESID 35 (T): N 113.779 113.779 112.774 1.005 RESID 35 (T): HA 4.047 4.047 4.069 -0.022 RESID 35 (T): CA 63.322 63.322 65.959 -2.637 RESID 35 (T): CB 65.973 65.973 68.401 -2.428 RESID 35 (T): H 8.142 8.142 8.096 0.046 RESID 36 (E): N 122.728 122.728 121.895 0.833 RESID 36 (E): HA 4.036 4.036 4.070 -0.034 RESID 36 (E): CA 56.454 56.454 59.401 -2.947 RESID 36 (E): CB 27.949 27.949 28.990 -1.041 RESID 36 (E): H 7.658 7.658 7.808 -0.150 RESID 37 (R): N 118.862 118.862 119.148 -0.286 RESID 37 (R): HA 3.842 3.842 4.174 -0.332 RESID 37 (R): CA 57.537 57.537 58.296 -0.759 RESID 37 (R): CB 28.496 28.496 30.320 -1.823 RESID 37 (R): H 8.762 8.762 8.446 0.316 RESID 38 (S): N 113.126 113.126 112.617 0.509 RESID 38 (S): HA 4.039 4.039 4.531 -0.492 RESID 38 (S): CA 60.349 60.349 59.637 0.712 RESID 38 (S): CB 65.383 65.383 63.424 1.959 RESID 38 (S): H 7.989 7.989 7.575 0.414 RESID 39 (Q): N 121.461 121.461 122.609 -1.148 RESID 39 (Q): HA 4.176 4.176 4.005 0.171 RESID 39 (Q): CA 56.766 56.766 59.180 -2.414 RESID 39 (Q): CB 25.985 25.985 28.616 -2.631 RESID 39 (Q): H 8.017 8.017 7.510 0.507 RESID 40 (I): N 121.303 121.303 119.874 1.429 RESID 40 (I): HA 3.943 3.943 3.621 0.322 RESID 40 (I): CA 62.170 62.170 65.287 -3.117 RESID 40 (I): CB 35.984 35.984 37.664 -1.680 RESID 40 (I): H 8.290 8.290 7.729 0.561 RESID 41 (A): N 121.610 121.610 120.136 1.474 RESID 41 (A): HA 3.757 3.757 4.161 -0.404 RESID 41 (A): CA 53.812 53.812 54.275 -0.463 RESID 41 (A): CB 15.288 15.288 18.386 -3.098 RESID 41 (A): H 8.201 8.201 8.221 -0.020 RESID 42 (H): N 114.498 114.498 116.155 -1.657 RESID 42 (H): HA 3.751 3.751 4.433 -0.682 RESID 42 (H): CA 53.713 53.713 57.584 -3.871 RESID 42 (H): CB 25.282 25.282 30.192 -4.910 RESID 42 (H): H 8.136 8.136 7.708 0.428 RESID 43 (A): N 121.763 121.763 120.551 1.212 RESID 43 (A): HA 4.118 4.118 4.453 -0.335 RESID 43 (A): CA 52.521 52.521 52.351 0.170 RESID 43 (A): CB 16.046 16.046 21.760 -5.714 RESID 43 (A): H 8.181 8.181 7.857 0.324 RESID 44 (L): N 114.063 114.063 120.167 -6.104 RESID 44 (L): HA 4.416 4.416 4.451 -0.035 RESID 44 (L): CA 51.814 51.814 54.797 -2.983 RESID 44 (L): CB 40.181 40.181 45.221 -5.040 RESID 44 (L): H 8.016 8.016 7.913 0.103 RESID 45 (K): N 116.933 116.933 122.959 -6.026 RESID 45 (K): HA 4.026 4.026 4.122 -0.096 RESID 45 (K): CA 54.887 54.887 56.932 -2.046 RESID 45 (K): CB 26.031 26.031 29.896 -3.865 RESID 45 (K): H 7.867 7.867 8.722 -0.855 RESID 46 (L): N 119.776 119.776 120.144 -0.368 RESID 46 (L): HA 4.937 4.937 4.216 0.721 RESID 46 (L): CA 49.983 49.983 55.309 -5.326 RESID 46 (L): CB 45.389 45.389 42.961 2.428 RESID 46 (L): H 8.517 8.517 7.600 0.917 RESID 47 (S): N 114.945 114.945 115.636 -0.691 RESID 47 (S): HA 4.856 4.856 4.642 0.214 RESID 47 (S): CA 54.112 54.112 57.935 -3.823 RESID 47 (S): CB 62.635 62.635 63.726 -1.091 RESID 47 (S): H 9.225 9.225 8.642 0.583 RESID 48 (E): N 122.216 122.216 126.552 -4.336 RESID 48 (E): HA 3.778 3.778 3.978 -0.200 RESID 48 (E): CA 58.893 58.893 59.685 -0.792 RESID 48 (E): CB 27.002 27.002 29.499 -2.497 RESID 48 (E): H 9.278 9.278 9.075 0.203 RESID 49 (V): N 118.235 118.235 119.562 -1.327 RESID 49 (V): HA 3.854 3.854 3.807 0.047 RESID 49 (V): CA 63.808 63.808 65.665 -1.857 RESID 49 (V): CB 29.556 29.556 31.503 -1.947 RESID 49 (V): H 7.993 7.993 7.956 0.037 RESID 50 (Q): N 119.879 119.879 119.343 0.536 RESID 50 (Q): HA 4.296 4.296 4.163 0.133 RESID 50 (Q): CA 57.495 57.495 58.462 -0.966 RESID 50 (Q): CB 27.381 27.381 28.478 -1.097 RESID 50 (Q): H 7.705 7.705 7.774 -0.069 RESID 51 (V): N 117.905 117.905 120.064 -2.159 RESID 51 (V): HA 3.818 3.818 3.679 0.139 RESID 51 (V): CA 64.839 64.839 66.017 -1.178 RESID 51 (V): CB 29.968 29.968 31.194 -1.226 RESID 51 (V): H 7.629 7.629 7.763 -0.134 RESID 52 (K): N 120.669 120.669 118.521 2.148 RESID 52 (K): HA 4.168 4.168 4.359 -0.191 RESID 52 (K): CA 57.489 57.489 59.002 -1.513 RESID 52 (K): CB 30.473 30.473 32.542 -2.069 RESID 52 (K): H 8.802 8.802 7.685 1.117 RESID 53 (I): N 120.041 120.041 115.916 4.125 RESID 53 (I): HA 3.710 3.710 3.886 -0.176 RESID 53 (I): CA 61.549 61.549 62.296 -0.747 RESID 53 (I): CB 35.022 35.022 39.011 -3.990 RESID 53 (I): H 8.711 8.711 7.723 0.988 RESID 54 (W): N 123.292 123.292 123.895 -0.603 RESID 54 (W): HA 4.731 4.731 4.399 0.332 RESID 54 (W): CA 60.105 60.105 61.280 -1.175 RESID 54 (W): CB 26.108 26.108 30.052 -3.944 RESID 54 (W): H 8.467 8.467 7.625 0.842 RESID 55 (F): N 118.279 118.279 115.472 2.807 RESID 55 (F): HA 3.801 3.801 4.368 -0.567 RESID 55 (F): CA 61.097 61.097 59.282 1.815 RESID 55 (F): CB 36.812 36.812 38.225 -1.413 RESID 55 (F): H 8.923 8.923 7.148 1.775 RESID 56 (Q): N 117.830 117.830 121.418 -3.588 RESID 56 (Q): HA 4.036 4.036 3.982 0.054 RESID 56 (Q): CA 57.329 57.329 58.950 -1.621 RESID 56 (Q): CB 25.312 25.312 28.114 -2.802 RESID 56 (Q): H 7.994 7.994 7.492 0.502 RESID 57 (N): N 119.840 119.840 118.487 1.353 RESID 57 (N): HA 4.632 4.632 4.209 0.423 RESID 57 (N): CA 55.637 55.637 56.530 -0.893 RESID 57 (N): CB 35.824 35.824 38.058 -2.234 RESID 57 (N): H 8.715 8.715 8.255 0.460 RESID 58 (R): N 125.366 125.366 118.061 7.305 RESID 58 (R): HA 3.656 3.656 3.947 -0.291 RESID 58 (R): CA 53.865 53.865 57.108 -3.243 RESID 58 (R): CB 25.436 25.436 29.683 -4.247 RESID 58 (R): H 8.806 8.806 7.649 1.157 RESID 59 (R): N 120.172 120.172 115.324 4.848 RESID 59 (R): CB 29.582 29.582 30.953 -1.371 RESID 59 (R): H 8.345 8.345 7.711 0.634 RESID 60 (A): N 122.418 122.418 123.316 -0.898 RESID 60 (A): HA 4.420 4.420 4.268 0.152 RESID 60 (A): CA 53.005 53.005 54.286 -1.281 RESID 60 (A): CB 15.567 15.567 18.626 -3.059 RESID 60 (A): H 7.587 7.587 7.676 -0.089 RESID 61 (K): N 119.912 119.912 119.067 0.845 RESID 61 (K): HA 4.003 4.003 3.802 0.201 RESID 61 (K): CA 57.164 57.164 59.469 -2.305 RESID 61 (K): CB 30.390 30.390 31.795 -1.405 RESID 61 (K): H 7.856 7.856 7.819 0.037 RESID 62 (W): N 119.782 119.782 116.256 3.526 RESID 62 (W): HA 4.535 4.535 4.502 0.033 RESID 62 (W): CA 57.359 57.359 59.513 -2.154 RESID 62 (W): CB 27.020 27.020 28.655 -1.635 RESID 62 (W): H 8.265 8.265 7.676 0.589 RESID 63 (K): N 117.139 117.139 119.837 -2.698 RESID 63 (K): HA 3.713 3.713 4.080 -0.367 RESID 63 (K): CA 56.518 56.518 59.216 -2.698 RESID 63 (K): CB 30.224 30.224 31.945 -1.721 RESID 63 (K): H 8.262 8.262 8.387 -0.125 RESID 64 (R): N 118.868 118.868 117.196 1.672 RESID 64 (R): HA 4.192 4.192 4.162 0.030 RESID 64 (R): CA 56.249 56.249 57.727 -1.478 RESID 64 (R): CB 28.227 28.227 30.059 -1.832 RESID 64 (R): H 7.737 7.737 8.113 -0.376 RESID 65 (I): N 119.744 119.744 118.814 0.930 RESID 65 (I): HA 4.012 4.012 4.034 -0.022 RESID 65 (I): CA 60.187 60.187 61.854 -1.667 RESID 65 (I): CB 35.588 35.588 37.894 -2.306 RESID 65 (I): H 8.010 8.010 7.941 0.069 RESID 66 (K): N 122.316 122.316 122.097 0.219 RESID 66 (K): HA 4.106 4.106 4.580 -0.474 RESID 66 (K): CA 54.657 54.657 55.247 -0.590 RESID 66 (K): CB 29.634 29.634 30.169 -0.535 RESID 66 (K): H 8.055 8.055 8.354 -0.299 RESID 67 (A): N 122.520 122.520 120.887 1.633 RESID 67 (A): HA 4.291 4.291 4.612 -0.321 RESID 67 (A): CA 50.463 50.463 52.399 -1.936 RESID 67 (A): CB 16.535 16.535 19.385 -2.850 RESID 67 (A): H 7.846 7.846 8.049 -0.203 RESID 68 (G): N 106.371 106.371 106.658 -0.287 RESID 68 (G): CA 42.991 42.991 45.149 -2.158 RESID 68 (G): H 8.053 8.053 8.444 -0.391 RESID 69 (N): N 118.766 118.766 118.939 -0.173 RESID 69 (N): HA 4.832 4.832 5.136 -0.304 RESID 69 (N): CA 50.749 50.749 52.340 -1.591 RESID 69 (N): CB 36.737 36.737 39.711 -2.974 RESID 69 (N): H 8.166 8.166 8.126 0.040 RESID 70 (V): N 119.471 119.471 115.364 4.107 RESID 70 (V): HA 4.265 4.265 4.466 -0.201 RESID 70 (V): CA 59.765 59.765 60.767 -1.002 RESID 70 (V): CB 30.482 30.482 33.516 -3.034 RESID 70 (V): H 8.087 8.087 8.128 -0.041 N HA C CA CB H RESID 4 (G): -1.374 ----- ----- -2.259 ----- 0.264 RESID 5 (G): -0.806 ----- ----- -1.793 ----- -0.123 RESID 6 (K): -2.994 0.004 ----- -2.739 -2.049 -0.023 RESID 7 (S): 2.664 0.040 ----- -2.247 -3.650 0.211 RESID 8 (R): ----- 0.099 ----- -2.406 -0.667 ----- RESID 9 (R): 1.549 0.124 ----- -2.093 -2.306 0.716 RESID 10 (R): -0.324 0.205 ----- -2.250 -0.517 -0.471 RESID 11 (R): 2.039 0.102 ----- -2.600 2.029 0.556 RESID 12 (T): 10.050 -0.241 ----- 0.954 -2.852 0.391 RESID 13 (A): 5.404 0.197 ----- -4.234 -3.318 0.614 RESID 14 (F): 5.292 -0.354 ----- -0.038 -2.617 0.597 RESID 15 (T): 0.114 -0.087 ----- -1.476 -2.379 0.895 RESID 16 (S): -1.804 0.453 ----- -1.077 -3.571 0.168 RESID 17 (E): -0.642 -0.020 ----- -1.540 -2.660 0.479 RESID 18 (Q): 1.227 -0.251 ----- -0.762 3.406 0.191 RESID 19 (L): -3.737 -0.268 ----- -2.106 -2.377 -0.464 RESID 20 (L): -0.092 0.107 ----- -2.257 -2.072 0.301 RESID 21 (E): 0.623 0.067 ----- -2.316 -1.723 -0.457 RESID 22 (L): 0.759 -0.216 ----- -1.887 -6.212 0.555 RESID 23 (E): 1.517 -0.135 ----- -2.224 -3.114 0.243 RESID 24 (K): -0.382 0.001 ----- -1.800 ----- 0.283 RESID 25 (E): 1.041 0.024 ----- -0.587 -2.655 0.226 RESID 26 (F): 2.647 -0.521 ----- 0.935 0.635 1.361 RESID 27 (H): -4.446 -0.366 ----- -3.683 -3.248 -0.272 RESID 28 (C): -1.021 0.291 ----- -5.985 10.712 -1.135 RESID 29 (K): 4.077 0.263 ----- -1.276 -0.708 1.079 RESID 30 (K): -7.775 0.130 ----- -0.539 -0.874 -0.180 RESID 31 (Y): -0.485 -0.372 ----- -2.998 1.538 0.407 RESID 32 (L): -1.961 -0.140 ----- -4.002 -1.443 0.155 RESID 33 (S): 2.665 -0.318 ----- -3.280 -0.354 0.320 RESID 34 (L): -2.111 -0.020 ----- -1.871 -1.490 0.210 RESID 35 (T): 1.005 -0.022 ----- -2.637 -2.428 0.046 RESID 36 (E): 0.833 -0.034 ----- -2.947 -1.041 -0.150 RESID 37 (R): -0.286 -0.332 ----- -0.759 -1.823 0.316 RESID 38 (S): 0.509 -0.492 ----- 0.712 1.959 0.414 RESID 39 (Q): -1.148 0.171 ----- -2.414 -2.631 0.507 RESID 40 (I): 1.429 0.322 ----- -3.117 -1.680 0.561 RESID 41 (A): 1.474 -0.404 ----- -0.463 -3.098 -0.020 RESID 42 (H): -1.657 -0.682 ----- -3.871 -4.910 0.428 RESID 43 (A): 1.212 -0.335 ----- 0.170 -5.714 0.324 RESID 44 (L): -6.104 -0.035 ----- -2.983 -5.040 0.103 RESID 45 (K): -6.026 -0.096 ----- -2.046 -3.865 -0.855 RESID 46 (L): -0.368 0.721 ----- -5.326 2.428 0.917 RESID 47 (S): -0.691 0.214 ----- -3.823 -1.091 0.583 RESID 48 (E): -4.336 -0.200 ----- -0.792 -2.497 0.203 RESID 49 (V): -1.327 0.047 ----- -1.857 -1.947 0.037 RESID 50 (Q): 0.536 0.133 ----- -0.966 -1.097 -0.069 RESID 51 (V): -2.159 0.139 ----- -1.178 -1.226 -0.134 RESID 52 (K): 2.148 -0.191 ----- -1.513 -2.069 1.117 RESID 53 (I): 4.125 -0.176 ----- -0.747 -3.990 0.988 RESID 54 (W): -0.603 0.332 ----- -1.175 -3.944 0.842 RESID 55 (F): 2.807 -0.567 ----- 1.815 -1.413 1.775 RESID 56 (Q): -3.588 0.054 ----- -1.621 -2.802 0.502 RESID 57 (N): 1.353 0.423 ----- -0.893 -2.234 0.460 RESID 58 (R): 7.305 -0.291 ----- -3.243 -4.247 1.157 RESID 59 (R): 4.848 ----- ----- ----- -1.371 0.634 RESID 60 (A): -0.898 0.152 ----- -1.281 -3.059 -0.089 RESID 61 (K): 0.845 0.201 ----- -2.305 -1.405 0.037 RESID 62 (W): 3.526 0.033 ----- -2.154 -1.635 0.589 RESID 63 (K): -2.698 -0.367 ----- -2.698 -1.721 -0.125 RESID 64 (R): 1.672 0.030 ----- -1.478 -1.832 -0.376 RESID 65 (I): 0.930 -0.022 ----- -1.667 -2.306 0.069 RESID 66 (K): 0.219 -0.474 ----- -0.590 -0.535 -0.299 RESID 67 (A): 1.633 -0.321 ----- -1.936 -2.850 -0.203 RESID 68 (G): -0.287 ----- ----- -2.158 ----- -0.391 RESID 69 (N): -0.173 -0.304 ----- -1.591 -2.974 0.040 RESID 70 (V): 4.107 -0.201 ----- -1.002 -3.034 -0.041 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 66 Average Difference: -0.332 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 64 Average Difference: 0.060 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.315 ppm Count: 67 Average Difference: 1.869 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 2.992 ppm Count: 64 Average Difference: 1.818 +/- 2.395 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 66 Average Difference: -0.257 +/- 0.508 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.328 0.171 RESID 3 (P): CA 61.077 61.077 63.139 -2.062 RESID 3 (P): CB 29.635 29.635 32.369 -2.734 RESID 4 (G): N 109.482 109.482 111.340 -1.858 RESID 4 (G): CA 42.963 42.963 44.507 -1.544 RESID 4 (G): H 8.521 8.521 8.058 0.463 RESID 5 (G): N 108.605 108.605 107.576 1.029 RESID 5 (G): CA 42.869 42.869 45.028 -2.159 RESID 5 (G): H 8.245 8.245 8.437 -0.192 RESID 6 (K): N 120.900 120.900 120.129 0.771 RESID 6 (K): HA 4.454 4.454 4.502 -0.048 RESID 6 (K): CA 53.594 53.594 55.464 -1.870 RESID 6 (K): CB 31.034 31.034 34.397 -3.363 RESID 6 (K): H 8.201 8.201 8.163 0.038 RESID 7 (S): N 118.055 118.055 116.483 1.572 RESID 7 (S): HA 4.533 4.533 4.607 -0.074 RESID 7 (S): CA 55.637 55.637 58.536 -2.899 RESID 7 (S): CB 61.343 61.343 64.167 -2.824 RESID 7 (S): H 8.425 8.425 8.243 0.182 RESID 8 (R): HA 4.547 4.547 4.511 0.036 RESID 8 (R): CA 53.146 53.146 56.111 -2.965 RESID 8 (R): CB 29.317 29.317 30.406 -1.089 RESID 9 (R): N 124.954 124.954 121.856 3.098 RESID 9 (R): HA 4.321 4.321 4.289 0.032 RESID 9 (R): CA 54.049 54.049 56.022 -1.973 RESID 9 (R): CB 28.705 28.705 28.842 -0.137 RESID 9 (R): H 9.037 9.037 8.548 0.489 RESID 10 (R): N 122.493 122.493 121.146 1.347 RESID 10 (R): HA 4.322 4.322 4.335 -0.013 RESID 10 (R): CA 53.971 53.971 56.019 -2.048 RESID 10 (R): CB 28.386 28.386 28.637 -0.251 RESID 10 (R): H 8.350 8.350 8.168 0.182 RESID 11 (R): N 123.361 123.361 123.421 -0.060 RESID 11 (R): HA 4.312 4.312 4.297 0.015 RESID 11 (R): CA 53.146 53.146 56.027 -2.881 RESID 11 (R): CB 30.162 30.162 28.687 1.475 RESID 11 (R): H 8.508 8.508 8.491 0.017 RESID 12 (T): N 126.287 126.287 116.642 9.645 RESID 12 (T): HA 3.790 3.790 4.256 -0.466 RESID 12 (T): CA 62.948 62.948 61.721 1.227 RESID 12 (T): CB 66.854 66.854 69.830 -2.976 RESID 12 (T): H 8.068 8.068 7.842 0.226 RESID 13 (A): N 129.745 129.745 124.413 5.332 RESID 13 (A): HA 4.664 4.664 4.407 0.257 RESID 13 (A): CA 47.602 47.602 52.162 -4.560 RESID 13 (A): CB 16.412 16.412 18.995 -2.583 RESID 13 (A): H 8.317 8.317 8.148 0.169 RESID 14 (F): N 124.589 124.589 119.023 5.566 RESID 14 (F): HA 4.708 4.708 5.077 -0.369 RESID 14 (F): CA 56.288 56.288 56.179 0.109 RESID 14 (F): CB 38.229 38.229 40.205 -1.976 RESID 14 (F): H 8.594 8.594 7.620 0.974 RESID 15 (T): N 113.746 113.746 112.344 1.402 RESID 15 (T): HA 4.575 4.575 4.660 -0.085 RESID 15 (T): CA 58.027 58.027 60.332 -2.305 RESID 15 (T): CB 68.256 68.256 70.039 -1.783 RESID 15 (T): H 9.053 9.053 8.890 0.163 RESID 16 (S): N 116.624 116.624 115.162 1.462 RESID 16 (S): HA 4.713 4.713 4.405 0.308 RESID 16 (S): CA 59.750 59.750 60.627 -0.877 RESID 16 (S): CB 59.639 59.639 63.091 -3.452 RESID 16 (S): H 9.092 9.092 8.577 0.515 RESID 17 (E): N 120.287 120.287 120.194 0.093 RESID 17 (E): HA 4.081 4.081 4.178 -0.097 RESID 17 (E): CA 57.565 57.565 58.541 -0.976 RESID 17 (E): CB 26.998 26.998 29.479 -2.481 RESID 17 (E): H 8.560 8.560 8.735 -0.175 RESID 18 (Q): N 118.169 118.169 115.515 2.654 RESID 18 (Q): HA 3.898 3.898 4.334 -0.436 RESID 18 (Q): CA 56.609 56.609 56.426 0.183 RESID 18 (Q): CB 32.647 32.647 29.597 3.050 RESID 18 (Q): H 7.769 7.769 7.727 0.042 RESID 19 (L): N 116.929 116.929 122.010 -5.081 RESID 19 (L): HA 3.655 3.655 3.944 -0.289 RESID 19 (L): CA 55.390 55.390 56.227 -0.837 RESID 19 (L): CB 39.414 39.414 41.478 -2.064 RESID 19 (L): H 8.227 8.227 7.369 0.858 RESID 20 (L): N 118.864 118.864 119.683 -0.819 RESID 20 (L): HA 4.034 4.034 3.891 0.143 RESID 20 (L): CA 55.765 55.765 58.585 -2.820 RESID 20 (L): CB 39.758 39.758 41.585 -1.827 RESID 20 (L): H 8.037 8.037 7.838 0.199 RESID 21 (E): N 118.147 118.147 118.476 -0.329 RESID 21 (E): HA 4.159 4.159 4.024 0.135 RESID 21 (E): CA 56.062 56.062 58.500 -2.438 RESID 21 (E): CB 27.576 27.576 28.671 -1.095 RESID 21 (E): H 7.491 7.491 8.325 -0.834 RESID 22 (L): N 122.316 122.316 121.045 1.271 RESID 22 (L): HA 3.534 3.534 3.782 -0.248 RESID 22 (L): CA 56.091 56.091 58.161 -2.070 RESID 22 (L): CB 35.557 35.557 41.557 -6.000 RESID 22 (L): H 8.254 8.254 8.071 0.183 RESID 23 (E): N 117.645 117.645 117.325 0.320 RESID 23 (E): HA 4.319 4.319 4.329 -0.010 RESID 23 (E): CA 56.627 56.627 58.999 -2.372 RESID 23 (E): CB 26.800 26.800 29.498 -2.699 RESID 23 (E): H 8.084 8.084 7.809 0.275 RESID 24 (K): N 120.989 120.989 121.053 -0.064 RESID 24 (K): HA 4.088 4.088 4.014 0.074 RESID 24 (K): CA 57.392 57.392 59.788 -2.396 RESID 24 (K): H 7.884 7.884 7.459 0.425 RESID 25 (E): N 119.686 119.686 119.069 0.617 RESID 25 (E): HA 4.325 4.325 4.160 0.165 RESID 25 (E): CA 56.529 56.529 59.196 -2.667 RESID 25 (E): CB 26.344 26.344 29.645 -3.301 RESID 25 (E): H 8.179 8.179 8.110 0.069 RESID 26 (F): N 121.229 121.229 118.678 2.551 RESID 26 (F): HA 4.769 4.769 4.883 -0.114 RESID 26 (F): CA 57.746 57.746 59.547 -1.801 RESID 26 (F): CB 41.554 41.554 39.480 2.075 RESID 26 (F): H 8.896 8.896 8.165 0.731 RESID 27 (H): N 115.789 115.789 119.705 -3.916 RESID 27 (H): HA 4.069 4.069 4.379 -0.310 RESID 27 (H): CA 56.598 56.598 59.083 -2.485 RESID 27 (H): CB 27.235 27.235 29.914 -2.679 RESID 27 (H): H 8.110 8.110 7.874 0.236 RESID 28 (C): N 115.311 115.311 116.918 -1.607 RESID 28 (C): HA 4.553 4.553 4.055 0.498 RESID 28 (C): CA 54.270 54.270 60.487 -6.217 RESID 28 (C): CB 39.551 39.551 28.982 10.569 RESID 28 (C): H 7.470 7.470 7.812 -0.342 RESID 29 (K): N 122.013 122.013 119.318 2.695 RESID 29 (K): HA 4.412 4.412 4.116 0.296 RESID 29 (K): CA 53.840 53.840 54.526 -0.686 RESID 29 (K): CB 32.448 32.448 31.821 0.627 RESID 29 (K): H 8.648 8.648 8.115 0.533 RESID 30 (K): N 117.519 117.519 126.748 -9.229 RESID 30 (K): HA 3.837 3.837 3.371 0.466 RESID 30 (K): CA 53.748 53.748 55.166 -1.418 RESID 30 (K): CB 30.195 30.195 30.599 -0.404 RESID 30 (K): H 7.887 7.887 8.469 -0.582 RESID 31 (Y): N 112.770 112.770 114.555 -1.785 RESID 31 (Y): HA 4.591 4.591 4.661 -0.070 RESID 31 (Y): CA 53.415 53.415 56.610 -3.195 RESID 31 (Y): CB 39.905 39.905 39.373 0.532 RESID 31 (Y): H 7.368 7.368 7.423 -0.055 RESID 32 (L): N 120.286 120.286 125.108 -4.822 RESID 32 (L): HA 4.766 4.766 4.767 -0.001 RESID 32 (L): CA 50.290 50.290 53.825 -3.535 RESID 32 (L): CB 42.846 42.846 42.783 0.063 RESID 32 (L): H 8.442 8.442 8.379 0.063 RESID 33 (S): N 120.490 120.490 118.371 2.119 RESID 33 (S): HA 4.045 4.045 4.446 -0.401 RESID 33 (S): CA 54.957 54.957 57.999 -3.042 RESID 33 (S): CB 63.875 63.875 64.074 -0.199 RESID 33 (S): H 9.439 9.439 8.644 0.795 RESID 34 (L): N 121.725 121.725 123.836 -2.111 RESID 34 (L): HA 4.059 4.059 4.068 -0.009 RESID 34 (L): CA 56.683 56.683 58.661 -1.978 RESID 34 (L): CB 38.920 38.920 40.663 -1.743 RESID 34 (L): H 8.886 8.886 8.695 0.191 RESID 35 (T): N 113.779 113.779 112.890 0.889 RESID 35 (T): HA 4.047 4.047 4.035 0.012 RESID 35 (T): CA 63.322 63.322 65.756 -2.434 RESID 35 (T): CB 65.973 65.973 68.606 -2.633 RESID 35 (T): H 8.142 8.142 8.226 -0.084 RESID 36 (E): N 122.728 122.728 121.716 1.012 RESID 36 (E): HA 4.036 4.036 4.401 -0.365 RESID 36 (E): CA 56.454 56.454 58.824 -2.370 RESID 36 (E): CB 27.949 27.949 29.366 -1.417 RESID 36 (E): H 7.658 7.658 7.893 -0.235 RESID 37 (R): N 118.862 118.862 120.002 -1.140 RESID 37 (R): HA 3.842 3.842 4.273 -0.431 RESID 37 (R): CA 57.537 57.537 58.972 -1.435 RESID 37 (R): CB 28.496 28.496 30.371 -1.875 RESID 37 (R): H 8.762 8.762 8.531 0.231 RESID 38 (S): N 113.126 113.126 113.354 -0.228 RESID 38 (S): HA 4.039 4.039 4.441 -0.402 RESID 38 (S): CA 60.349 60.349 59.979 0.370 RESID 38 (S): CB 65.383 65.383 63.162 2.221 RESID 38 (S): H 7.989 7.989 7.650 0.339 RESID 39 (Q): N 121.461 121.461 122.448 -0.987 RESID 39 (Q): HA 4.176 4.176 4.024 0.152 RESID 39 (Q): CA 56.766 56.766 59.178 -2.412 RESID 39 (Q): CB 25.985 25.985 28.768 -2.783 RESID 39 (Q): H 8.017 8.017 7.927 0.090 RESID 40 (I): N 121.303 121.303 119.854 1.449 RESID 40 (I): HA 3.943 3.943 3.741 0.202 RESID 40 (I): CA 62.170 62.170 64.653 -2.484 RESID 40 (I): CB 35.984 35.984 37.590 -1.606 RESID 40 (I): H 8.290 8.290 7.831 0.459 RESID 41 (A): N 121.610 121.610 119.093 2.517 RESID 41 (A): HA 3.757 3.757 3.990 -0.233 RESID 41 (A): CA 53.812 53.812 54.097 -0.285 RESID 41 (A): CB 15.288 15.288 18.294 -3.006 RESID 41 (A): H 8.201 8.201 8.069 0.132 RESID 42 (H): N 114.498 114.498 114.072 0.426 RESID 42 (H): HA 3.751 3.751 4.610 -0.859 RESID 42 (H): CA 53.713 53.713 54.928 -1.215 RESID 42 (H): CB 25.282 25.282 31.198 -5.916 RESID 42 (H): H 8.136 8.136 7.640 0.496 RESID 43 (A): N 121.763 121.763 122.436 -0.673 RESID 43 (A): HA 4.118 4.118 4.303 -0.185 RESID 43 (A): CA 52.521 52.521 54.064 -1.543 RESID 43 (A): CB 16.046 16.046 20.134 -4.088 RESID 43 (A): H 8.181 8.181 8.225 -0.044 RESID 44 (L): N 114.063 114.063 119.233 -5.170 RESID 44 (L): HA 4.416 4.416 4.159 0.257 RESID 44 (L): CA 51.814 51.814 56.311 -4.497 RESID 44 (L): CB 40.181 40.181 42.706 -2.525 RESID 44 (L): H 8.016 8.016 7.726 0.290 RESID 45 (K): N 116.933 116.933 114.648 2.285 RESID 45 (K): HA 4.026 4.026 4.439 -0.413 RESID 45 (K): CA 54.887 54.887 56.207 -1.320 RESID 45 (K): CB 26.031 26.031 33.890 -7.859 RESID 45 (K): H 7.867 7.867 8.233 -0.366 RESID 46 (L): N 119.776 119.776 121.286 -1.510 RESID 46 (L): HA 4.937 4.937 4.495 0.442 RESID 46 (L): CA 49.983 49.983 54.603 -4.620 RESID 46 (L): CB 45.389 45.389 42.514 2.875 RESID 46 (L): H 8.517 8.517 7.942 0.575 RESID 47 (S): N 114.945 114.945 117.304 -2.359 RESID 47 (S): HA 4.856 4.856 4.505 0.351 RESID 47 (S): CA 54.112 54.112 57.850 -3.738 RESID 47 (S): CB 62.635 62.635 64.156 -1.521 RESID 47 (S): H 9.225 9.225 8.435 0.790 RESID 48 (E): N 122.216 122.216 126.794 -4.578 RESID 48 (E): HA 3.778 3.778 3.953 -0.175 RESID 48 (E): CA 58.893 58.893 60.524 -1.631 RESID 48 (E): CB 27.002 27.002 29.344 -2.342 RESID 48 (E): H 9.278 9.278 9.026 0.252 RESID 49 (V): N 118.235 118.235 119.520 -1.285 RESID 49 (V): HA 3.854 3.854 3.777 0.077 RESID 49 (V): CA 63.808 63.808 66.344 -2.536 RESID 49 (V): CB 29.556 29.556 30.928 -1.372 RESID 49 (V): H 7.993 7.993 8.250 -0.257 RESID 50 (Q): N 119.879 119.879 118.365 1.514 RESID 50 (Q): HA 4.296 4.296 4.084 0.212 RESID 50 (Q): CA 57.495 57.495 58.306 -0.811 RESID 50 (Q): CB 27.381 27.381 28.280 -0.899 RESID 50 (Q): H 7.705 7.705 7.692 0.013 RESID 51 (V): N 117.905 117.905 120.459 -2.554 RESID 51 (V): HA 3.818 3.818 3.683 0.135 RESID 51 (V): CA 64.839 64.839 66.292 -1.453 RESID 51 (V): CB 29.968 29.968 31.631 -1.663 RESID 51 (V): H 7.629 7.629 7.857 -0.228 RESID 52 (K): N 120.669 120.669 119.839 0.830 RESID 52 (K): HA 4.168 4.168 4.298 -0.130 RESID 52 (K): CA 57.489 57.489 59.896 -2.407 RESID 52 (K): CB 30.473 30.473 32.378 -1.905 RESID 52 (K): H 8.802 8.802 8.065 0.737 RESID 53 (I): N 120.041 120.041 117.536 2.505 RESID 53 (I): HA 3.710 3.710 3.907 -0.197 RESID 53 (I): CA 61.549 61.549 63.636 -2.087 RESID 53 (I): CB 35.022 35.022 37.806 -2.784 RESID 53 (I): H 8.711 8.711 7.462 1.249 RESID 54 (W): N 123.292 123.292 122.324 0.968 RESID 54 (W): HA 4.731 4.731 4.329 0.402 RESID 54 (W): CA 60.105 60.105 61.961 -1.856 RESID 54 (W): CB 26.108 26.108 28.896 -2.788 RESID 54 (W): H 8.467 8.467 7.815 0.652 RESID 55 (F): N 118.279 118.279 114.807 3.472 RESID 55 (F): HA 3.801 3.801 4.071 -0.270 RESID 55 (F): CA 61.097 61.097 61.126 -0.029 RESID 55 (F): CB 36.812 36.812 38.495 -1.683 RESID 55 (F): H 8.923 8.923 7.167 1.756 RESID 56 (Q): N 117.830 117.830 117.739 0.091 RESID 56 (Q): HA 4.036 4.036 4.174 -0.138 RESID 56 (Q): CA 57.329 57.329 57.960 -0.631 RESID 56 (Q): CB 25.312 25.312 29.050 -3.738 RESID 56 (Q): H 7.994 7.994 7.895 0.099 RESID 57 (N): N 119.840 119.840 115.881 3.959 RESID 57 (N): HA 4.632 4.632 4.771 -0.139 RESID 57 (N): CA 55.637 55.637 53.345 2.292 RESID 57 (N): CB 35.824 35.824 39.130 -3.306 RESID 57 (N): H 8.715 8.715 7.814 0.901 RESID 58 (R): N 125.366 125.366 119.873 5.493 RESID 58 (R): HA 3.656 3.656 4.096 -0.440 RESID 58 (R): CA 53.865 53.865 55.845 -1.980 RESID 58 (R): CB 25.436 25.436 29.586 -4.150 RESID 58 (R): H 8.806 8.806 7.911 0.895 RESID 59 (R): N 120.172 120.172 117.313 2.859 RESID 59 (R): CB 29.582 29.582 30.887 -1.305 RESID 59 (R): H 8.345 8.345 8.180 0.165 RESID 60 (A): N 122.418 122.418 121.480 0.938 RESID 60 (A): HA 4.420 4.420 4.301 0.119 RESID 60 (A): CA 53.005 53.005 53.231 -0.226 RESID 60 (A): CB 15.567 15.567 18.566 -2.999 RESID 60 (A): H 7.587 7.587 7.995 -0.408 RESID 61 (K): N 119.912 119.912 119.065 0.847 RESID 61 (K): HA 4.003 4.003 3.847 0.156 RESID 61 (K): CA 57.164 57.164 59.320 -2.156 RESID 61 (K): CB 30.390 30.390 31.855 -1.465 RESID 61 (K): H 7.856 7.856 8.046 -0.190 RESID 62 (W): N 119.782 119.782 117.255 2.527 RESID 62 (W): HA 4.535 4.535 4.439 0.096 RESID 62 (W): CA 57.359 57.359 59.770 -2.411 RESID 62 (W): CB 27.020 27.020 28.763 -1.743 RESID 62 (W): H 8.265 8.265 7.404 0.861 RESID 63 (K): N 117.139 117.139 119.365 -2.226 RESID 63 (K): HA 3.713 3.713 3.981 -0.268 RESID 63 (K): CA 56.518 56.518 59.808 -3.290 RESID 63 (K): CB 30.224 30.224 31.953 -1.730 RESID 63 (K): H 8.262 8.262 8.074 0.188 RESID 64 (R): N 118.868 118.868 118.632 0.236 RESID 64 (R): HA 4.192 4.192 3.996 0.196 RESID 64 (R): CA 56.249 56.249 58.967 -2.718 RESID 64 (R): CB 28.227 28.227 29.953 -1.726 RESID 64 (R): H 7.737 7.737 8.278 -0.541 RESID 65 (I): N 119.744 119.744 116.507 3.237 RESID 65 (I): HA 4.012 4.012 3.901 0.111 RESID 65 (I): CA 60.187 60.187 63.921 -3.734 RESID 65 (I): CB 35.588 35.588 38.276 -2.688 RESID 65 (I): H 8.010 8.010 7.338 0.672 RESID 66 (K): N 122.316 122.316 119.005 3.311 RESID 66 (K): HA 4.106 4.106 4.203 -0.097 RESID 66 (K): CA 54.657 54.657 57.645 -2.988 RESID 66 (K): CB 29.634 29.634 33.211 -3.577 RESID 66 (K): H 8.055 8.055 7.549 0.506 RESID 67 (A): N 122.520 122.520 121.723 0.797 RESID 67 (A): HA 4.291 4.291 4.549 -0.258 RESID 67 (A): CA 50.463 50.463 51.552 -1.089 RESID 67 (A): CB 16.535 16.535 20.162 -3.627 RESID 67 (A): H 7.846 7.846 7.983 -0.137 RESID 68 (G): N 106.371 106.371 108.120 -1.749 RESID 68 (G): CA 42.991 42.991 45.061 -2.070 RESID 68 (G): H 8.053 8.053 8.332 -0.279 RESID 69 (N): N 118.766 118.766 120.250 -1.484 RESID 69 (N): HA 4.832 4.832 4.731 0.101 RESID 69 (N): CA 50.749 50.749 52.828 -2.079 RESID 69 (N): CB 36.737 36.737 39.008 -2.272 RESID 69 (N): H 8.166 8.166 8.358 -0.192 RESID 70 (V): N 119.471 119.471 121.815 -2.344 RESID 70 (V): HA 4.265 4.265 3.981 0.284 RESID 70 (V): CA 59.765 59.765 63.417 -3.652 RESID 70 (V): CB 30.482 30.482 32.558 -2.076 RESID 70 (V): H 8.087 8.087 8.375 -0.288 N HA C CA CB H RESID 4 (G): -1.858 ----- ----- -1.544 ----- 0.463 RESID 5 (G): 1.029 ----- ----- -2.159 ----- -0.192 RESID 6 (K): 0.771 -0.048 ----- -1.870 -3.363 0.038 RESID 7 (S): 1.572 -0.074 ----- -2.899 -2.824 0.182 RESID 8 (R): ----- 0.036 ----- -2.965 -1.089 ----- RESID 9 (R): 3.098 0.032 ----- -1.973 -0.137 0.489 RESID 10 (R): 1.347 -0.013 ----- -2.048 -0.251 0.182 RESID 11 (R): -0.060 0.015 ----- -2.881 1.475 0.017 RESID 12 (T): 9.645 -0.466 ----- 1.227 -2.976 0.226 RESID 13 (A): 5.332 0.257 ----- -4.560 -2.583 0.169 RESID 14 (F): 5.566 -0.369 ----- 0.109 -1.976 0.974 RESID 15 (T): 1.402 -0.085 ----- -2.305 -1.783 0.163 RESID 16 (S): 1.462 0.308 ----- -0.877 -3.452 0.515 RESID 17 (E): 0.093 -0.097 ----- -0.976 -2.481 -0.175 RESID 18 (Q): 2.654 -0.436 ----- 0.183 3.050 0.042 RESID 19 (L): -5.081 -0.289 ----- -0.837 -2.064 0.858 RESID 20 (L): -0.819 0.143 ----- -2.820 -1.827 0.199 RESID 21 (E): -0.329 0.135 ----- -2.438 -1.095 -0.834 RESID 22 (L): 1.271 -0.248 ----- -2.070 -6.000 0.183 RESID 23 (E): 0.320 -0.010 ----- -2.372 -2.699 0.275 RESID 24 (K): -0.064 0.074 ----- -2.396 ----- 0.425 RESID 25 (E): 0.617 0.165 ----- -2.667 -3.301 0.069 RESID 26 (F): 2.551 -0.114 ----- -1.801 2.075 0.731 RESID 27 (H): -3.916 -0.310 ----- -2.485 -2.679 0.236 RESID 28 (C): -1.607 0.498 ----- -6.217 10.569 -0.342 RESID 29 (K): 2.695 0.296 ----- -0.686 0.627 0.533 RESID 30 (K): -9.229 0.466 ----- -1.418 -0.404 -0.582 RESID 31 (Y): -1.785 -0.070 ----- -3.195 0.532 -0.055 RESID 32 (L): -4.822 -0.001 ----- -3.535 0.063 0.063 RESID 33 (S): 2.119 -0.401 ----- -3.042 -0.199 0.795 RESID 34 (L): -2.111 -0.009 ----- -1.978 -1.743 0.191 RESID 35 (T): 0.889 0.012 ----- -2.434 -2.633 -0.084 RESID 36 (E): 1.012 -0.365 ----- -2.370 -1.417 -0.235 RESID 37 (R): -1.140 -0.431 ----- -1.435 -1.875 0.231 RESID 38 (S): -0.228 -0.402 ----- 0.370 2.221 0.339 RESID 39 (Q): -0.987 0.152 ----- -2.412 -2.783 0.090 RESID 40 (I): 1.449 0.202 ----- -2.484 -1.606 0.459 RESID 41 (A): 2.517 -0.233 ----- -0.285 -3.006 0.132 RESID 42 (H): 0.426 -0.859 ----- -1.215 -5.916 0.496 RESID 43 (A): -0.673 -0.185 ----- -1.543 -4.088 -0.044 RESID 44 (L): -5.170 0.257 ----- -4.497 -2.525 0.290 RESID 45 (K): 2.285 -0.413 ----- -1.320 -7.859 -0.366 RESID 46 (L): -1.510 0.442 ----- -4.620 2.875 0.575 RESID 47 (S): -2.359 0.351 ----- -3.738 -1.521 0.790 RESID 48 (E): -4.578 -0.175 ----- -1.631 -2.342 0.252 RESID 49 (V): -1.285 0.077 ----- -2.536 -1.372 -0.257 RESID 50 (Q): 1.514 0.212 ----- -0.811 -0.899 0.013 RESID 51 (V): -2.554 0.135 ----- -1.453 -1.663 -0.228 RESID 52 (K): 0.830 -0.130 ----- -2.407 -1.905 0.737 RESID 53 (I): 2.505 -0.197 ----- -2.087 -2.784 1.249 RESID 54 (W): 0.968 0.402 ----- -1.856 -2.788 0.652 RESID 55 (F): 3.472 -0.270 ----- -0.029 -1.683 1.756 RESID 56 (Q): 0.091 -0.138 ----- -0.631 -3.738 0.099 RESID 57 (N): 3.959 -0.139 ----- 2.292 -3.306 0.901 RESID 58 (R): 5.493 -0.440 ----- -1.980 -4.150 0.895 RESID 59 (R): 2.859 ----- ----- ----- -1.305 0.165 RESID 60 (A): 0.938 0.119 ----- -0.226 -2.999 -0.408 RESID 61 (K): 0.847 0.156 ----- -2.156 -1.465 -0.190 RESID 62 (W): 2.527 0.096 ----- -2.411 -1.743 0.861 RESID 63 (K): -2.226 -0.268 ----- -3.290 -1.730 0.188 RESID 64 (R): 0.236 0.196 ----- -2.718 -1.726 -0.541 RESID 65 (I): 3.237 0.111 ----- -3.734 -2.688 0.672 RESID 66 (K): 3.311 -0.097 ----- -2.988 -3.577 0.506 RESID 67 (A): 0.797 -0.258 ----- -1.089 -3.627 -0.137 RESID 68 (G): -1.749 ----- ----- -2.070 ----- -0.279 RESID 69 (N): -1.484 0.101 ----- -2.079 -2.272 -0.192 RESID 70 (V): -2.344 0.284 ----- -3.652 -2.076 -0.288 DATA CS_STAT_INFO N RMS: 2.933 ppm Count: 66 Average Difference: -0.390 +/- 2.929 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 64 Average Difference: 0.033 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.438 ppm Count: 67 Average Difference: 2.016 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 3.003 ppm Count: 64 Average Difference: 1.738 +/- 2.468 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 66 Average Difference: -0.226 +/- 0.461 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.580 -0.081 RESID 3 (P): CA 61.077 61.077 62.757 -1.680 RESID 3 (P): CB 29.635 29.635 32.627 -2.991 RESID 4 (G): N 109.482 109.482 105.376 4.106 RESID 4 (G): CA 42.963 42.963 44.843 -1.880 RESID 4 (G): H 8.521 8.521 8.993 -0.472 RESID 5 (G): N 108.605 108.605 108.330 0.275 RESID 5 (G): CA 42.869 42.869 44.463 -1.594 RESID 5 (G): H 8.245 8.245 8.203 0.042 RESID 6 (K): N 120.900 120.900 121.170 -0.270 RESID 6 (K): HA 4.454 4.454 4.675 -0.221 RESID 6 (K): CA 53.594 53.594 55.616 -2.022 RESID 6 (K): CB 31.034 31.034 34.080 -3.046 RESID 6 (K): H 8.201 8.201 8.293 -0.092 RESID 7 (S): N 118.055 118.055 118.127 -0.072 RESID 7 (S): HA 4.533 4.533 4.861 -0.328 RESID 7 (S): CA 55.637 55.637 57.727 -2.090 RESID 7 (S): CB 61.343 61.343 66.197 -4.854 RESID 7 (S): H 8.425 8.425 8.352 0.073 RESID 8 (R): HA 4.547 4.547 4.488 0.059 RESID 8 (R): CA 53.146 53.146 55.679 -2.534 RESID 8 (R): CB 29.317 29.317 31.306 -1.989 RESID 9 (R): N 124.954 124.954 120.277 4.677 RESID 9 (R): HA 4.321 4.321 4.288 0.033 RESID 9 (R): CA 54.049 54.049 55.721 -1.672 RESID 9 (R): CB 28.705 28.705 30.194 -1.489 RESID 9 (R): H 9.037 9.037 8.069 0.968 RESID 10 (R): N 122.493 122.493 125.991 -3.498 RESID 10 (R): HA 4.322 4.322 4.131 0.191 RESID 10 (R): CA 53.971 53.971 56.962 -2.991 RESID 10 (R): CB 28.386 28.386 29.451 -1.065 RESID 10 (R): H 8.350 8.350 8.662 -0.312 RESID 11 (R): N 123.361 123.361 124.923 -1.562 RESID 11 (R): HA 4.312 4.312 4.531 -0.219 RESID 11 (R): CA 53.146 53.146 55.047 -1.901 RESID 11 (R): CB 30.162 30.162 31.316 -1.154 RESID 11 (R): H 8.508 8.508 7.869 0.639 RESID 12 (T): N 126.287 126.287 116.092 10.195 RESID 12 (T): HA 3.790 3.790 3.887 -0.097 RESID 12 (T): CA 62.948 62.948 63.340 -0.392 RESID 12 (T): CB 66.854 66.854 69.077 -2.223 RESID 12 (T): H 8.068 8.068 7.889 0.179 RESID 13 (A): N 129.745 129.745 128.771 0.974 RESID 13 (A): HA 4.664 4.664 4.387 0.277 RESID 13 (A): CA 47.602 47.602 51.504 -3.902 RESID 13 (A): CB 16.412 16.412 19.909 -3.497 RESID 13 (A): H 8.317 8.317 7.864 0.453 RESID 14 (F): N 124.589 124.589 120.232 4.357 RESID 14 (F): HA 4.708 4.708 5.299 -0.591 RESID 14 (F): CA 56.288 56.288 55.046 1.242 RESID 14 (F): CB 38.229 38.229 40.515 -2.286 RESID 14 (F): H 8.594 8.594 7.913 0.681 RESID 15 (T): N 113.746 113.746 112.226 1.520 RESID 15 (T): HA 4.575 4.575 4.558 0.017 RESID 15 (T): CA 58.027 58.027 60.038 -2.011 RESID 15 (T): CB 68.256 68.256 71.808 -3.552 RESID 15 (T): H 9.053 9.053 8.300 0.753 RESID 16 (S): N 116.624 116.624 115.839 0.785 RESID 16 (S): HA 4.713 4.713 4.232 0.481 RESID 16 (S): CA 59.750 59.750 61.096 -1.346 RESID 16 (S): CB 59.639 59.639 63.160 -3.521 RESID 16 (S): H 9.092 9.092 8.765 0.327 RESID 17 (E): N 120.287 120.287 118.301 1.986 RESID 17 (E): HA 4.081 4.081 4.171 -0.090 RESID 17 (E): CA 57.565 57.565 58.334 -0.769 RESID 17 (E): CB 26.998 26.998 29.820 -2.822 RESID 17 (E): H 8.560 8.560 7.735 0.825 RESID 18 (Q): N 118.169 118.169 117.457 0.712 RESID 18 (Q): HA 3.898 3.898 4.251 -0.353 RESID 18 (Q): CA 56.609 56.609 57.477 -0.868 RESID 18 (Q): CB 32.647 32.647 29.706 2.942 RESID 18 (Q): H 7.769 7.769 7.616 0.153 RESID 19 (L): N 116.929 116.929 120.671 -3.742 RESID 19 (L): HA 3.655 3.655 3.958 -0.303 RESID 19 (L): CA 55.390 55.390 57.426 -2.036 RESID 19 (L): CB 39.414 39.414 41.603 -2.189 RESID 19 (L): H 8.227 8.227 8.291 -0.064 RESID 20 (L): N 118.864 118.864 120.224 -1.360 RESID 20 (L): HA 4.034 4.034 3.975 0.059 RESID 20 (L): CA 55.765 55.765 58.757 -2.992 RESID 20 (L): CB 39.758 39.758 41.589 -1.831 RESID 20 (L): H 8.037 8.037 7.885 0.152 RESID 21 (E): N 118.147 118.147 117.721 0.426 RESID 21 (E): HA 4.159 4.159 4.058 0.101 RESID 21 (E): CA 56.062 56.062 58.955 -2.893 RESID 21 (E): CB 27.576 27.576 29.144 -1.568 RESID 21 (E): H 7.491 7.491 8.085 -0.594 RESID 22 (L): N 122.316 122.316 120.505 1.811 RESID 22 (L): HA 3.534 3.534 3.971 -0.437 RESID 22 (L): CA 56.091 56.091 57.214 -1.123 RESID 22 (L): CB 35.557 35.557 41.806 -6.249 RESID 22 (L): H 8.254 8.254 7.466 0.788 RESID 23 (E): N 117.645 117.645 117.870 -0.225 RESID 23 (E): HA 4.319 4.319 4.337 -0.018 RESID 23 (E): CA 56.627 56.627 58.940 -2.313 RESID 23 (E): CB 26.800 26.800 29.807 -3.007 RESID 23 (E): H 8.084 8.084 8.196 -0.112 RESID 24 (K): N 120.989 120.989 119.066 1.923 RESID 24 (K): HA 4.088 4.088 4.209 -0.121 RESID 24 (K): CA 57.392 57.392 59.102 -1.710 RESID 24 (K): H 7.884 7.884 7.824 0.060 RESID 25 (E): N 119.686 119.686 120.407 -0.721 RESID 25 (E): HA 4.325 4.325 4.116 0.209 RESID 25 (E): CA 56.529 56.529 59.085 -2.556 RESID 25 (E): CB 26.344 26.344 28.744 -2.400 RESID 25 (E): H 8.179 8.179 8.234 -0.055 RESID 26 (F): N 121.229 121.229 118.181 3.048 RESID 26 (F): HA 4.769 4.769 4.879 -0.110 RESID 26 (F): CA 57.746 57.746 58.206 -0.460 RESID 26 (F): CB 41.554 41.554 39.115 2.439 RESID 26 (F): H 8.896 8.896 7.812 1.084 RESID 27 (H): N 115.789 115.789 116.273 -0.484 RESID 27 (H): HA 4.069 4.069 4.692 -0.623 RESID 27 (H): CA 56.598 56.598 56.688 -0.090 RESID 27 (H): CB 27.235 27.235 31.512 -4.277 RESID 27 (H): H 8.110 8.110 7.801 0.309 RESID 28 (C): N 115.311 115.311 117.190 -1.879 RESID 28 (C): HA 4.553 4.553 4.619 -0.066 RESID 28 (C): CA 54.270 54.270 59.358 -5.088 RESID 28 (C): CB 39.551 39.551 30.105 9.446 RESID 28 (C): H 7.470 7.470 7.974 -0.504 RESID 29 (K): N 122.013 122.013 121.001 1.012 RESID 29 (K): HA 4.412 4.412 4.540 -0.128 RESID 29 (K): CA 53.840 53.840 54.975 -1.135 RESID 29 (K): CB 32.448 32.448 33.561 -1.113 RESID 29 (K): H 8.648 8.648 7.461 1.187 RESID 30 (K): N 117.519 117.519 122.648 -5.129 RESID 30 (K): HA 3.837 3.837 3.860 -0.023 RESID 30 (K): CA 53.748 53.748 57.378 -3.630 RESID 30 (K): CB 30.195 30.195 32.678 -2.483 RESID 30 (K): H 7.887 7.887 8.877 -0.990 RESID 31 (Y): N 112.770 112.770 113.825 -1.055 RESID 31 (Y): HA 4.591 4.591 4.749 -0.158 RESID 31 (Y): CA 53.415 53.415 54.571 -1.156 RESID 31 (Y): CB 39.905 39.905 38.336 1.569 RESID 31 (Y): H 7.368 7.368 7.484 -0.116 RESID 32 (L): N 120.286 120.286 127.725 -7.439 RESID 32 (L): HA 4.766 4.766 4.348 0.418 RESID 32 (L): CA 50.290 50.290 55.883 -5.593 RESID 32 (L): CB 42.846 42.846 41.941 0.905 RESID 32 (L): H 8.442 8.442 8.796 -0.354 RESID 33 (S): N 120.490 120.490 119.326 1.164 RESID 33 (S): HA 4.045 4.045 4.648 -0.603 RESID 33 (S): CA 54.957 54.957 57.289 -2.332 RESID 33 (S): CB 63.875 63.875 64.211 -0.336 RESID 33 (S): H 9.439 9.439 8.241 1.198 RESID 34 (L): N 121.725 121.725 121.025 0.700 RESID 34 (L): HA 4.059 4.059 4.104 -0.045 RESID 34 (L): CA 56.683 56.683 56.001 0.682 RESID 34 (L): CB 38.920 38.920 39.570 -0.650 RESID 34 (L): H 8.886 8.886 8.852 0.034 RESID 35 (T): N 113.779 113.779 108.548 5.231 RESID 35 (T): HA 4.047 4.047 3.857 0.190 RESID 35 (T): CA 63.322 63.322 63.983 -0.662 RESID 35 (T): CB 65.973 65.973 68.577 -2.604 RESID 35 (T): H 8.142 8.142 8.329 -0.187 RESID 36 (E): N 122.728 122.728 120.329 2.399 RESID 36 (E): HA 4.036 4.036 3.975 0.061 RESID 36 (E): CA 56.454 56.454 59.516 -3.062 RESID 36 (E): CB 27.949 27.949 29.348 -1.399 RESID 36 (E): H 7.658 7.658 8.323 -0.665 RESID 37 (R): N 118.862 118.862 118.457 0.405 RESID 37 (R): HA 3.842 3.842 4.189 -0.347 RESID 37 (R): CA 57.537 57.537 57.825 -0.288 RESID 37 (R): CB 28.496 28.496 30.377 -1.881 RESID 37 (R): H 8.762 8.762 7.656 1.106 RESID 38 (S): N 113.126 113.126 112.229 0.897 RESID 38 (S): HA 4.039 4.039 4.688 -0.649 RESID 38 (S): CA 60.349 60.349 57.807 2.542 RESID 38 (S): CB 65.383 65.383 64.073 1.310 RESID 38 (S): H 7.989 7.989 7.789 0.200 RESID 39 (Q): N 121.461 121.461 122.082 -0.621 RESID 39 (Q): HA 4.176 4.176 4.170 0.006 RESID 39 (Q): CA 56.766 56.766 58.883 -2.118 RESID 39 (Q): CB 25.985 25.985 29.229 -3.244 RESID 39 (Q): H 8.017 8.017 7.977 0.040 RESID 40 (I): N 121.303 121.303 119.749 1.554 RESID 40 (I): HA 3.943 3.943 3.640 0.303 RESID 40 (I): CA 62.170 62.170 64.641 -2.471 RESID 40 (I): CB 35.984 35.984 37.203 -1.219 RESID 40 (I): H 8.290 8.290 8.008 0.282 RESID 41 (A): N 121.610 121.610 119.867 1.743 RESID 41 (A): HA 3.757 3.757 4.006 -0.249 RESID 41 (A): CA 53.812 53.812 54.173 -0.361 RESID 41 (A): CB 15.288 15.288 18.418 -3.130 RESID 41 (A): H 8.201 8.201 8.071 0.130 RESID 42 (H): N 114.498 114.498 114.944 -0.446 RESID 42 (H): HA 3.751 3.751 4.556 -0.805 RESID 42 (H): CA 53.713 53.713 56.904 -3.191 RESID 42 (H): CB 25.282 25.282 31.385 -6.103 RESID 42 (H): H 8.136 8.136 8.174 -0.038 RESID 43 (A): N 121.763 121.763 120.622 1.141 RESID 43 (A): HA 4.118 4.118 4.475 -0.357 RESID 43 (A): CA 52.521 52.521 53.167 -0.646 RESID 43 (A): CB 16.046 16.046 20.581 -4.535 RESID 43 (A): H 8.181 8.181 7.512 0.669 RESID 44 (L): N 114.063 114.063 118.575 -4.512 RESID 44 (L): HA 4.416 4.416 4.516 -0.100 RESID 44 (L): CA 51.814 51.814 55.346 -3.532 RESID 44 (L): CB 40.181 40.181 43.891 -3.710 RESID 44 (L): H 8.016 8.016 7.394 0.622 RESID 45 (K): N 116.933 116.933 117.460 -0.527 RESID 45 (K): HA 4.026 4.026 4.370 -0.344 RESID 45 (K): CA 54.887 54.887 56.230 -1.343 RESID 45 (K): CB 26.031 26.031 31.603 -5.572 RESID 45 (K): H 7.867 7.867 8.170 -0.303 RESID 46 (L): N 119.776 119.776 120.469 -0.693 RESID 46 (L): HA 4.937 4.937 4.638 0.299 RESID 46 (L): CA 49.983 49.983 53.837 -3.854 RESID 46 (L): CB 45.389 45.389 43.114 2.275 RESID 46 (L): H 8.517 8.517 8.003 0.514 RESID 47 (S): N 114.945 114.945 114.874 0.071 RESID 47 (S): HA 4.856 4.856 4.818 0.038 RESID 47 (S): CA 54.112 54.112 57.165 -3.053 RESID 47 (S): CB 62.635 62.635 64.810 -2.175 RESID 47 (S): H 9.225 9.225 8.261 0.964 RESID 48 (E): N 122.216 122.216 126.610 -4.394 RESID 48 (E): HA 3.778 3.778 4.044 -0.266 RESID 48 (E): CA 58.893 58.893 59.090 -0.197 RESID 48 (E): CB 27.002 27.002 28.979 -1.977 RESID 48 (E): H 9.278 9.278 9.015 0.263 RESID 49 (V): N 118.235 118.235 120.164 -1.929 RESID 49 (V): HA 3.854 3.854 3.700 0.153 RESID 49 (V): CA 63.808 63.808 65.998 -2.190 RESID 49 (V): CB 29.556 29.556 31.499 -1.943 RESID 49 (V): H 7.993 7.993 8.029 -0.036 RESID 50 (Q): N 119.879 119.879 118.681 1.198 RESID 50 (Q): HA 4.296 4.296 4.081 0.215 RESID 50 (Q): CA 57.495 57.495 58.822 -1.327 RESID 50 (Q): CB 27.381 27.381 28.195 -0.814 RESID 50 (Q): H 7.705 7.705 8.039 -0.334 RESID 51 (V): N 117.905 117.905 119.561 -1.656 RESID 51 (V): HA 3.818 3.818 3.563 0.255 RESID 51 (V): CA 64.839 64.839 66.134 -1.295 RESID 51 (V): CB 29.968 29.968 31.049 -1.081 RESID 51 (V): H 7.629 7.629 7.699 -0.070 RESID 52 (K): N 120.669 120.669 118.793 1.876 RESID 52 (K): HA 4.168 4.168 4.319 -0.151 RESID 52 (K): CA 57.489 57.489 59.198 -1.709 RESID 52 (K): CB 30.473 30.473 32.511 -2.038 RESID 52 (K): H 8.802 8.802 7.789 1.013 RESID 53 (I): N 120.041 120.041 115.700 4.341 RESID 53 (I): HA 3.710 3.710 4.207 -0.497 RESID 53 (I): CA 61.549 61.549 62.576 -1.027 RESID 53 (I): CB 35.022 35.022 39.259 -4.237 RESID 53 (I): H 8.711 8.711 7.630 1.081 RESID 54 (W): N 123.292 123.292 124.113 -0.821 RESID 54 (W): HA 4.731 4.731 4.230 0.501 RESID 54 (W): CA 60.105 60.105 61.527 -1.422 RESID 54 (W): CB 26.108 26.108 29.399 -3.291 RESID 54 (W): H 8.467 8.467 8.310 0.157 RESID 55 (F): N 118.279 118.279 116.729 1.550 RESID 55 (F): HA 3.801 3.801 3.830 -0.029 RESID 55 (F): CA 61.097 61.097 61.513 -0.416 RESID 55 (F): CB 36.812 36.812 38.211 -1.399 RESID 55 (F): H 8.923 8.923 7.933 0.990 RESID 56 (Q): N 117.830 117.830 117.816 0.014 RESID 56 (Q): HA 4.036 4.036 3.918 0.118 RESID 56 (Q): CA 57.329 57.329 59.048 -1.720 RESID 56 (Q): CB 25.312 25.312 28.539 -3.227 RESID 56 (Q): H 7.994 7.994 8.010 -0.016 RESID 57 (N): N 119.840 119.840 118.290 1.550 RESID 57 (N): HA 4.632 4.632 4.401 0.231 RESID 57 (N): CA 55.637 55.637 55.806 -0.168 RESID 57 (N): CB 35.824 35.824 38.033 -2.209 RESID 57 (N): H 8.715 8.715 7.714 1.001 RESID 58 (R): N 125.366 125.366 119.863 5.503 RESID 58 (R): HA 3.656 3.656 3.877 -0.221 RESID 58 (R): CA 53.865 53.865 57.708 -3.842 RESID 58 (R): CB 25.436 25.436 29.862 -4.426 RESID 58 (R): H 8.806 8.806 7.362 1.444 RESID 59 (R): N 120.172 120.172 118.509 1.663 RESID 59 (R): CB 29.582 29.582 30.263 -0.681 RESID 59 (R): H 8.345 8.345 7.304 1.041 RESID 60 (A): N 122.418 122.418 122.901 -0.483 RESID 60 (A): HA 4.420 4.420 4.192 0.228 RESID 60 (A): CA 53.005 53.005 54.226 -1.221 RESID 60 (A): CB 15.567 15.567 18.951 -3.384 RESID 60 (A): H 7.587 7.587 7.774 -0.187 RESID 61 (K): N 119.912 119.912 119.700 0.212 RESID 61 (K): HA 4.003 4.003 3.778 0.225 RESID 61 (K): CA 57.164 57.164 59.189 -2.025 RESID 61 (K): CB 30.390 30.390 31.673 -1.283 RESID 61 (K): H 7.856 7.856 7.893 -0.037 RESID 62 (W): N 119.782 119.782 116.623 3.159 RESID 62 (W): HA 4.535 4.535 4.570 -0.035 RESID 62 (W): CA 57.359 57.359 58.818 -1.459 RESID 62 (W): CB 27.020 27.020 28.927 -1.907 RESID 62 (W): H 8.265 8.265 7.939 0.326 RESID 63 (K): N 117.139 117.139 119.831 -2.692 RESID 63 (K): HA 3.713 3.713 4.161 -0.448 RESID 63 (K): CA 56.518 56.518 58.446 -1.928 RESID 63 (K): CB 30.224 30.224 31.930 -1.706 RESID 63 (K): H 8.262 8.262 7.787 0.475 RESID 64 (R): N 118.868 118.868 118.062 0.806 RESID 64 (R): HA 4.192 4.192 4.061 0.131 RESID 64 (R): CA 56.249 56.249 58.979 -2.730 RESID 64 (R): CB 28.227 28.227 30.351 -2.124 RESID 64 (R): H 7.737 7.737 7.937 -0.200 RESID 65 (I): N 119.744 119.744 121.068 -1.324 RESID 65 (I): HA 4.012 4.012 3.888 0.124 RESID 65 (I): CA 60.187 60.187 64.535 -4.348 RESID 65 (I): CB 35.588 35.588 38.255 -2.667 RESID 65 (I): H 8.010 8.010 7.525 0.485 RESID 66 (K): N 122.316 122.316 119.998 2.318 RESID 66 (K): HA 4.106 4.106 4.242 -0.136 RESID 66 (K): CA 54.657 54.657 55.086 -0.429 RESID 66 (K): CB 29.634 29.634 30.779 -1.145 RESID 66 (K): H 8.055 8.055 8.276 -0.221 RESID 67 (A): N 122.520 122.520 123.518 -0.998 RESID 67 (A): HA 4.291 4.291 4.290 0.001 RESID 67 (A): CA 50.463 50.463 52.376 -1.913 RESID 67 (A): CB 16.535 16.535 17.885 -1.350 RESID 67 (A): H 7.846 7.846 7.488 0.358 RESID 68 (G): N 106.371 106.371 113.424 -7.053 RESID 68 (G): CA 42.991 42.991 44.807 -1.817 RESID 68 (G): H 8.053 8.053 8.116 -0.063 RESID 69 (N): N 118.766 118.766 121.954 -3.188 RESID 69 (N): HA 4.832 4.832 4.687 0.145 RESID 69 (N): CA 50.749 50.749 53.139 -2.389 RESID 69 (N): CB 36.737 36.737 38.882 -2.145 RESID 69 (N): H 8.166 8.166 8.694 -0.528 RESID 70 (V): N 119.471 119.471 113.805 5.666 RESID 70 (V): HA 4.265 4.265 4.544 -0.279 RESID 70 (V): CA 59.765 59.765 60.464 -0.699 RESID 70 (V): CB 30.482 30.482 33.519 -3.037 RESID 70 (V): H 8.087 8.087 8.184 -0.097 N HA C CA CB H RESID 4 (G): 4.106 ----- ----- -1.880 ----- -0.472 RESID 5 (G): 0.275 ----- ----- -1.594 ----- 0.042 RESID 6 (K): -0.270 -0.221 ----- -2.022 -3.046 -0.092 RESID 7 (S): -0.072 -0.328 ----- -2.090 -4.854 0.073 RESID 8 (R): ----- 0.059 ----- -2.534 -1.989 ----- RESID 9 (R): 4.677 0.033 ----- -1.672 -1.489 0.968 RESID 10 (R): -3.498 0.191 ----- -2.991 -1.065 -0.312 RESID 11 (R): -1.562 -0.219 ----- -1.901 -1.154 0.639 RESID 12 (T): 10.195 -0.097 ----- -0.392 -2.223 0.179 RESID 13 (A): 0.974 0.277 ----- -3.902 -3.497 0.453 RESID 14 (F): 4.357 -0.591 ----- 1.242 -2.286 0.681 RESID 15 (T): 1.520 0.017 ----- -2.011 -3.552 0.753 RESID 16 (S): 0.785 0.481 ----- -1.346 -3.521 0.327 RESID 17 (E): 1.986 -0.090 ----- -0.769 -2.822 0.825 RESID 18 (Q): 0.712 -0.353 ----- -0.868 2.942 0.153 RESID 19 (L): -3.742 -0.303 ----- -2.036 -2.189 -0.064 RESID 20 (L): -1.360 0.059 ----- -2.992 -1.831 0.152 RESID 21 (E): 0.426 0.101 ----- -2.893 -1.568 -0.594 RESID 22 (L): 1.811 -0.437 ----- -1.123 -6.249 0.788 RESID 23 (E): -0.225 -0.018 ----- -2.313 -3.007 -0.112 RESID 24 (K): 1.923 -0.121 ----- -1.710 ----- 0.060 RESID 25 (E): -0.721 0.209 ----- -2.556 -2.400 -0.055 RESID 26 (F): 3.048 -0.110 ----- -0.460 2.439 1.084 RESID 27 (H): -0.484 -0.623 ----- -0.090 -4.277 0.309 RESID 28 (C): -1.879 -0.066 ----- -5.088 9.446 -0.504 RESID 29 (K): 1.012 -0.128 ----- -1.135 -1.113 1.187 RESID 30 (K): -5.129 -0.023 ----- -3.630 -2.483 -0.990 RESID 31 (Y): -1.055 -0.158 ----- -1.156 1.569 -0.116 RESID 32 (L): -7.439 0.418 ----- -5.593 0.905 -0.354 RESID 33 (S): 1.164 -0.603 ----- -2.332 -0.336 1.198 RESID 34 (L): 0.700 -0.045 ----- 0.682 -0.650 0.034 RESID 35 (T): 5.231 0.190 ----- -0.662 -2.604 -0.187 RESID 36 (E): 2.399 0.061 ----- -3.062 -1.399 -0.665 RESID 37 (R): 0.405 -0.347 ----- -0.288 -1.881 1.106 RESID 38 (S): 0.897 -0.649 ----- 2.542 1.310 0.200 RESID 39 (Q): -0.621 0.006 ----- -2.118 -3.244 0.040 RESID 40 (I): 1.554 0.303 ----- -2.471 -1.219 0.282 RESID 41 (A): 1.743 -0.249 ----- -0.361 -3.130 0.130 RESID 42 (H): -0.446 -0.805 ----- -3.191 -6.103 -0.038 RESID 43 (A): 1.141 -0.357 ----- -0.646 -4.535 0.669 RESID 44 (L): -4.512 -0.100 ----- -3.532 -3.710 0.622 RESID 45 (K): -0.527 -0.344 ----- -1.343 -5.572 -0.303 RESID 46 (L): -0.693 0.299 ----- -3.854 2.275 0.514 RESID 47 (S): 0.071 0.038 ----- -3.053 -2.175 0.964 RESID 48 (E): -4.394 -0.266 ----- -0.197 -1.977 0.263 RESID 49 (V): -1.929 0.153 ----- -2.190 -1.943 -0.036 RESID 50 (Q): 1.198 0.215 ----- -1.327 -0.814 -0.334 RESID 51 (V): -1.656 0.255 ----- -1.295 -1.081 -0.070 RESID 52 (K): 1.876 -0.151 ----- -1.709 -2.038 1.013 RESID 53 (I): 4.341 -0.497 ----- -1.027 -4.237 1.081 RESID 54 (W): -0.821 0.501 ----- -1.422 -3.291 0.157 RESID 55 (F): 1.550 -0.029 ----- -0.416 -1.399 0.990 RESID 56 (Q): 0.014 0.118 ----- -1.720 -3.227 -0.016 RESID 57 (N): 1.550 0.231 ----- -0.168 -2.209 1.001 RESID 58 (R): 5.503 -0.221 ----- -3.842 -4.426 1.444 RESID 59 (R): 1.663 ----- ----- ----- -0.681 1.041 RESID 60 (A): -0.483 0.228 ----- -1.221 -3.384 -0.187 RESID 61 (K): 0.212 0.225 ----- -2.025 -1.283 -0.037 RESID 62 (W): 3.159 -0.035 ----- -1.459 -1.907 0.326 RESID 63 (K): -2.692 -0.448 ----- -1.928 -1.706 0.475 RESID 64 (R): 0.806 0.131 ----- -2.730 -2.124 -0.200 RESID 65 (I): -1.324 0.124 ----- -4.348 -2.667 0.485 RESID 66 (K): 2.318 -0.136 ----- -0.429 -1.145 -0.221 RESID 67 (A): -0.998 0.001 ----- -1.913 -1.350 0.358 RESID 68 (G): -7.053 ----- ----- -1.817 ----- -0.063 RESID 69 (N): -3.188 0.145 ----- -2.389 -2.145 -0.528 RESID 70 (V): 5.666 -0.279 ----- -0.699 -3.037 -0.097 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 66 Average Difference: -0.367 +/- 2.954 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 64 Average Difference: 0.070 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.251 ppm Count: 67 Average Difference: 1.778 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 3.010 ppm Count: 64 Average Difference: 1.927 +/- 2.331 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 66 Average Difference: -0.249 +/- 0.538 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.739 -0.240 RESID 3 (P): CA 61.077 61.077 63.256 -2.179 RESID 3 (P): CB 29.635 29.635 32.980 -3.345 RESID 4 (G): N 109.482 109.482 106.909 2.573 RESID 4 (G): CA 42.963 42.963 45.696 -2.733 RESID 4 (G): H 8.521 8.521 8.923 -0.402 RESID 5 (G): N 108.605 108.605 108.226 0.379 RESID 5 (G): CA 42.869 42.869 45.070 -2.201 RESID 5 (G): H 8.245 8.245 7.850 0.395 RESID 6 (K): N 120.900 120.900 122.969 -2.069 RESID 6 (K): HA 4.454 4.454 4.445 0.009 RESID 6 (K): CA 53.594 53.594 56.720 -3.126 RESID 6 (K): CB 31.034 31.034 32.613 -1.579 RESID 6 (K): H 8.201 8.201 8.247 -0.046 RESID 7 (S): N 118.055 118.055 118.616 -0.561 RESID 7 (S): HA 4.533 4.533 4.546 -0.013 RESID 7 (S): CA 55.637 55.637 57.736 -2.099 RESID 7 (S): CB 61.343 61.343 64.879 -3.536 RESID 7 (S): H 8.425 8.425 8.280 0.145 RESID 8 (R): HA 4.547 4.547 4.589 -0.042 RESID 8 (R): CA 53.146 53.146 55.544 -2.398 RESID 8 (R): CB 29.317 29.317 28.927 0.390 RESID 9 (R): N 124.954 124.954 120.406 4.548 RESID 9 (R): HA 4.321 4.321 4.594 -0.273 RESID 9 (R): CA 54.049 54.049 55.077 -1.028 RESID 9 (R): CB 28.705 28.705 32.421 -3.716 RESID 9 (R): H 9.037 9.037 8.161 0.876 RESID 10 (R): N 122.493 122.493 122.861 -0.368 RESID 10 (R): HA 4.322 4.322 4.142 0.180 RESID 10 (R): CA 53.971 53.971 55.998 -2.027 RESID 10 (R): CB 28.386 28.386 28.878 -0.492 RESID 10 (R): H 8.350 8.350 8.682 -0.332 RESID 11 (R): N 123.361 123.361 124.227 -0.866 RESID 11 (R): HA 4.312 4.312 4.420 -0.108 RESID 11 (R): CA 53.146 53.146 55.693 -2.547 RESID 11 (R): CB 30.162 30.162 29.724 0.438 RESID 11 (R): H 8.508 8.508 8.184 0.324 RESID 12 (T): N 126.287 126.287 112.966 13.321 RESID 12 (T): HA 3.790 3.790 3.972 -0.182 RESID 12 (T): CA 62.948 62.948 62.565 0.383 RESID 12 (T): CB 66.854 66.854 69.780 -2.926 RESID 12 (T): H 8.068 8.068 7.440 0.628 RESID 13 (A): N 129.745 129.745 124.566 5.179 RESID 13 (A): HA 4.664 4.664 4.522 0.142 RESID 13 (A): CA 47.602 47.602 51.796 -4.194 RESID 13 (A): CB 16.412 16.412 19.021 -2.609 RESID 13 (A): H 8.317 8.317 8.129 0.188 RESID 14 (F): N 124.589 124.589 118.831 5.758 RESID 14 (F): HA 4.708 4.708 4.564 0.144 RESID 14 (F): CA 56.288 56.288 56.807 -0.519 RESID 14 (F): CB 38.229 38.229 39.644 -1.415 RESID 14 (F): H 8.594 8.594 7.524 1.070 RESID 15 (T): N 113.746 113.746 109.636 4.110 RESID 15 (T): HA 4.575 4.575 4.572 0.003 RESID 15 (T): CA 58.027 58.027 60.119 -2.092 RESID 15 (T): CB 68.256 68.256 71.779 -3.523 RESID 15 (T): H 9.053 9.053 8.065 0.988 RESID 16 (S): N 116.624 116.624 116.515 0.109 RESID 16 (S): HA 4.713 4.713 4.149 0.564 RESID 16 (S): CA 59.750 59.750 61.539 -1.789 RESID 16 (S): CB 59.639 59.639 62.960 -3.321 RESID 16 (S): H 9.092 9.092 8.729 0.363 RESID 17 (E): N 120.287 120.287 119.967 0.320 RESID 17 (E): HA 4.081 4.081 4.088 -0.007 RESID 17 (E): CA 57.565 57.565 59.315 -1.750 RESID 17 (E): CB 26.998 26.998 29.394 -2.396 RESID 17 (E): H 8.560 8.560 8.768 -0.208 RESID 18 (Q): N 118.169 118.169 115.920 2.249 RESID 18 (Q): HA 3.898 3.898 4.236 -0.338 RESID 18 (Q): CA 56.609 56.609 56.810 -0.201 RESID 18 (Q): CB 32.647 32.647 29.374 3.273 RESID 18 (Q): H 7.769 7.769 7.535 0.234 RESID 19 (L): N 116.929 116.929 119.010 -2.081 RESID 19 (L): HA 3.655 3.655 4.185 -0.530 RESID 19 (L): CA 55.390 55.390 55.568 -0.178 RESID 19 (L): CB 39.414 39.414 42.494 -3.080 RESID 19 (L): H 8.227 8.227 7.513 0.714 RESID 20 (L): N 118.864 118.864 121.756 -2.892 RESID 20 (L): HA 4.034 4.034 3.959 0.075 RESID 20 (L): CA 55.765 55.765 58.838 -3.073 RESID 20 (L): CB 39.758 39.758 41.675 -1.917 RESID 20 (L): H 8.037 8.037 7.645 0.392 RESID 21 (E): N 118.147 118.147 116.821 1.326 RESID 21 (E): HA 4.159 4.159 4.064 0.095 RESID 21 (E): CA 56.062 56.062 58.928 -2.866 RESID 21 (E): CB 27.576 27.576 29.108 -1.532 RESID 21 (E): H 7.491 7.491 8.503 -1.012 RESID 22 (L): N 122.316 122.316 121.961 0.355 RESID 22 (L): HA 3.534 3.534 3.942 -0.408 RESID 22 (L): CA 56.091 56.091 58.030 -1.939 RESID 22 (L): CB 35.557 35.557 41.443 -5.886 RESID 22 (L): H 8.254 8.254 7.972 0.282 RESID 23 (E): N 117.645 117.645 118.113 -0.468 RESID 23 (E): HA 4.319 4.319 4.348 -0.029 RESID 23 (E): CA 56.627 56.627 59.705 -3.078 RESID 23 (E): CB 26.800 26.800 29.591 -2.791 RESID 23 (E): H 8.084 8.084 8.332 -0.248 RESID 24 (K): N 120.989 120.989 120.002 0.987 RESID 24 (K): HA 4.088 4.088 4.089 -0.001 RESID 24 (K): CA 57.392 57.392 59.561 -2.169 RESID 24 (K): H 7.884 7.884 7.470 0.414 RESID 25 (E): N 119.686 119.686 120.005 -0.319 RESID 25 (E): HA 4.325 4.325 4.149 0.176 RESID 25 (E): CA 56.529 56.529 59.473 -2.944 RESID 25 (E): CB 26.344 26.344 29.675 -3.331 RESID 25 (E): H 8.179 8.179 8.388 -0.209 RESID 26 (F): N 121.229 121.229 118.846 2.383 RESID 26 (F): HA 4.769 4.769 4.742 0.027 RESID 26 (F): CA 57.746 57.746 58.883 -1.137 RESID 26 (F): CB 41.554 41.554 39.610 1.944 RESID 26 (F): H 8.896 8.896 8.144 0.752 RESID 27 (H): N 115.789 115.789 118.354 -2.565 RESID 27 (H): HA 4.069 4.069 4.424 -0.355 RESID 27 (H): CA 56.598 56.598 59.209 -2.611 RESID 27 (H): CB 27.235 27.235 30.220 -2.985 RESID 27 (H): H 8.110 8.110 7.833 0.277 RESID 28 (C): N 115.311 115.311 114.966 0.345 RESID 28 (C): HA 4.553 4.553 4.566 -0.013 RESID 28 (C): CA 54.270 54.270 59.281 -5.011 RESID 28 (C): CB 39.551 39.551 29.802 9.749 RESID 28 (C): H 7.470 7.470 7.542 -0.072 RESID 29 (K): N 122.013 122.013 118.565 3.448 RESID 29 (K): HA 4.412 4.412 4.152 0.260 RESID 29 (K): CA 53.840 53.840 54.983 -1.143 RESID 29 (K): CB 32.448 32.448 33.478 -1.030 RESID 29 (K): H 8.648 8.648 7.011 1.637 RESID 30 (K): N 117.519 117.519 121.687 -4.168 RESID 30 (K): HA 3.837 3.837 3.580 0.257 RESID 30 (K): CA 53.748 53.748 57.250 -3.502 RESID 30 (K): CB 30.195 30.195 32.297 -2.102 RESID 30 (K): H 7.887 7.887 8.303 -0.416 RESID 31 (Y): N 112.770 112.770 111.977 0.793 RESID 31 (Y): HA 4.591 4.591 5.012 -0.421 RESID 31 (Y): CA 53.415 53.415 54.504 -1.089 RESID 31 (Y): CB 39.905 39.905 40.306 -0.401 RESID 31 (Y): H 7.368 7.368 6.698 0.670 RESID 32 (L): N 120.286 120.286 122.485 -2.199 RESID 32 (L): HA 4.766 4.766 4.786 -0.020 RESID 32 (L): CA 50.290 50.290 53.838 -3.548 RESID 32 (L): CB 42.846 42.846 44.180 -1.334 RESID 32 (L): H 8.442 8.442 8.257 0.185 RESID 33 (S): N 120.490 120.490 119.876 0.614 RESID 33 (S): HA 4.045 4.045 4.481 -0.436 RESID 33 (S): CA 54.957 54.957 58.056 -3.099 RESID 33 (S): CB 63.875 63.875 64.109 -0.234 RESID 33 (S): H 9.439 9.439 8.713 0.726 RESID 34 (L): N 121.725 121.725 123.447 -1.722 RESID 34 (L): HA 4.059 4.059 4.134 -0.075 RESID 34 (L): CA 56.683 56.683 58.870 -2.187 RESID 34 (L): CB 38.920 38.920 40.070 -1.150 RESID 34 (L): H 8.886 8.886 8.656 0.230 RESID 35 (T): N 113.779 113.779 114.131 -0.352 RESID 35 (T): HA 4.047 4.047 4.000 0.047 RESID 35 (T): CA 63.322 63.322 65.960 -2.638 RESID 35 (T): CB 65.973 65.973 68.635 -2.662 RESID 35 (T): H 8.142 8.142 8.216 -0.074 RESID 36 (E): N 122.728 122.728 119.976 2.752 RESID 36 (E): HA 4.036 4.036 4.163 -0.127 RESID 36 (E): CA 56.454 56.454 59.501 -3.047 RESID 36 (E): CB 27.949 27.949 29.138 -1.189 RESID 36 (E): H 7.658 7.658 8.303 -0.645 RESID 37 (R): N 118.862 118.862 120.129 -1.267 RESID 37 (R): HA 3.842 3.842 4.130 -0.288 RESID 37 (R): CA 57.537 57.537 59.256 -1.719 RESID 37 (R): CB 28.496 28.496 30.221 -1.726 RESID 37 (R): H 8.762 8.762 8.490 0.272 RESID 38 (S): N 113.126 113.126 115.120 -1.994 RESID 38 (S): HA 4.039 4.039 4.251 -0.212 RESID 38 (S): CA 60.349 60.349 61.102 -0.753 RESID 38 (S): CB 65.383 65.383 62.840 2.543 RESID 38 (S): H 7.989 7.989 8.075 -0.086 RESID 39 (Q): N 121.461 121.461 121.675 -0.214 RESID 39 (Q): HA 4.176 4.176 4.046 0.130 RESID 39 (Q): CA 56.766 56.766 59.105 -2.339 RESID 39 (Q): CB 25.985 25.985 28.784 -2.799 RESID 39 (Q): H 8.017 8.017 7.733 0.284 RESID 40 (I): N 121.303 121.303 120.031 1.272 RESID 40 (I): HA 3.943 3.943 3.640 0.303 RESID 40 (I): CA 62.170 62.170 64.451 -2.281 RESID 40 (I): CB 35.984 35.984 37.404 -1.420 RESID 40 (I): H 8.290 8.290 7.517 0.773 RESID 41 (A): N 121.610 121.610 121.450 0.160 RESID 41 (A): HA 3.757 3.757 4.002 -0.245 RESID 41 (A): CA 53.812 53.812 54.606 -0.794 RESID 41 (A): CB 15.288 15.288 18.450 -3.162 RESID 41 (A): H 8.201 8.201 7.630 0.571 RESID 42 (H): N 114.498 114.498 115.226 -0.728 RESID 42 (H): HA 3.751 3.751 4.607 -0.856 RESID 42 (H): CA 53.713 53.713 55.028 -1.315 RESID 42 (H): CB 25.282 25.282 30.452 -5.170 RESID 42 (H): H 8.136 8.136 7.787 0.349 RESID 43 (A): N 121.763 121.763 122.776 -1.013 RESID 43 (A): HA 4.118 4.118 4.181 -0.063 RESID 43 (A): CA 52.521 52.521 54.151 -1.630 RESID 43 (A): CB 16.046 16.046 20.030 -3.985 RESID 43 (A): H 8.181 8.181 8.148 0.033 RESID 44 (L): N 114.063 114.063 118.595 -4.532 RESID 44 (L): HA 4.416 4.416 4.183 0.233 RESID 44 (L): CA 51.814 51.814 55.522 -3.708 RESID 44 (L): CB 40.181 40.181 42.931 -2.750 RESID 44 (L): H 8.016 8.016 7.503 0.513 RESID 45 (K): N 116.933 116.933 115.926 1.007 RESID 45 (K): HA 4.026 4.026 4.463 -0.437 RESID 45 (K): CA 54.887 54.887 56.238 -1.351 RESID 45 (K): CB 26.031 26.031 33.107 -7.076 RESID 45 (K): H 7.867 7.867 8.258 -0.391 RESID 46 (L): N 119.776 119.776 120.996 -1.220 RESID 46 (L): HA 4.937 4.937 4.571 0.366 RESID 46 (L): CA 49.983 49.983 54.785 -4.802 RESID 46 (L): CB 45.389 45.389 42.649 2.740 RESID 46 (L): H 8.517 8.517 7.742 0.775 RESID 47 (S): N 114.945 114.945 114.496 0.449 RESID 47 (S): HA 4.856 4.856 4.691 0.165 RESID 47 (S): CA 54.112 54.112 56.397 -2.285 RESID 47 (S): CB 62.635 62.635 64.224 -1.589 RESID 47 (S): H 9.225 9.225 8.318 0.907 RESID 48 (E): N 122.216 122.216 127.743 -5.527 RESID 48 (E): HA 3.778 3.778 4.027 -0.249 RESID 48 (E): CA 58.893 58.893 59.879 -0.986 RESID 48 (E): CB 27.002 27.002 29.566 -2.564 RESID 48 (E): H 9.278 9.278 9.114 0.164 RESID 49 (V): N 118.235 118.235 118.052 0.183 RESID 49 (V): HA 3.854 3.854 3.835 0.019 RESID 49 (V): CA 63.808 63.808 65.402 -1.594 RESID 49 (V): CB 29.556 29.556 31.164 -1.608 RESID 49 (V): H 7.993 7.993 7.930 0.063 RESID 50 (Q): N 119.879 119.879 119.006 0.873 RESID 50 (Q): HA 4.296 4.296 4.196 0.100 RESID 50 (Q): CA 57.495 57.495 58.129 -0.634 RESID 50 (Q): CB 27.381 27.381 29.084 -1.703 RESID 50 (Q): H 7.705 7.705 7.713 -0.008 RESID 51 (V): N 117.905 117.905 120.863 -2.958 RESID 51 (V): HA 3.818 3.818 3.800 0.018 RESID 51 (V): CA 64.839 64.839 66.308 -1.469 RESID 51 (V): CB 29.968 29.968 31.333 -1.365 RESID 51 (V): H 7.629 7.629 7.738 -0.109 RESID 52 (K): N 120.669 120.669 116.913 3.756 RESID 52 (K): HA 4.168 4.168 4.291 -0.123 RESID 52 (K): CA 57.489 57.489 58.473 -0.984 RESID 52 (K): CB 30.473 30.473 32.008 -1.535 RESID 52 (K): H 8.802 8.802 7.809 0.993 RESID 53 (I): N 120.041 120.041 116.299 3.742 RESID 53 (I): HA 3.710 3.710 3.916 -0.206 RESID 53 (I): CA 61.549 61.549 62.220 -0.671 RESID 53 (I): CB 35.022 35.022 39.457 -4.435 RESID 53 (I): H 8.711 8.711 7.543 1.168 RESID 54 (W): N 123.292 123.292 123.524 -0.232 RESID 54 (W): HA 4.731 4.731 4.131 0.600 RESID 54 (W): CA 60.105 60.105 61.736 -1.631 RESID 54 (W): CB 26.108 26.108 29.675 -3.567 RESID 54 (W): H 8.467 8.467 7.722 0.745 RESID 55 (F): N 118.279 118.279 114.684 3.595 RESID 55 (F): HA 3.801 3.801 3.846 -0.045 RESID 55 (F): CA 61.097 61.097 59.517 1.580 RESID 55 (F): CB 36.812 36.812 37.612 -0.800 RESID 55 (F): H 8.923 8.923 6.959 1.964 RESID 56 (Q): N 117.830 117.830 121.157 -3.327 RESID 56 (Q): HA 4.036 4.036 4.144 -0.108 RESID 56 (Q): CA 57.329 57.329 58.556 -1.227 RESID 56 (Q): CB 25.312 25.312 28.461 -3.149 RESID 56 (Q): H 7.994 7.994 7.816 0.178 RESID 57 (N): N 119.840 119.840 117.611 2.229 RESID 57 (N): HA 4.632 4.632 4.452 0.180 RESID 57 (N): CA 55.637 55.637 54.932 0.705 RESID 57 (N): CB 35.824 35.824 38.011 -2.187 RESID 57 (N): H 8.715 8.715 8.597 0.118 RESID 58 (R): N 125.366 125.366 119.944 5.422 RESID 58 (R): HA 3.656 3.656 3.974 -0.318 RESID 58 (R): CA 53.865 53.865 57.394 -3.529 RESID 58 (R): CB 25.436 25.436 29.900 -4.464 RESID 58 (R): H 8.806 8.806 7.445 1.361 RESID 59 (R): N 120.172 120.172 118.850 1.322 RESID 59 (R): CB 29.582 29.582 30.036 -0.454 RESID 59 (R): H 8.345 8.345 7.520 0.825 RESID 60 (A): N 122.418 122.418 120.787 1.631 RESID 60 (A): HA 4.420 4.420 4.334 0.086 RESID 60 (A): CA 53.005 53.005 53.388 -0.383 RESID 60 (A): CB 15.567 15.567 18.517 -2.950 RESID 60 (A): H 7.587 7.587 7.861 -0.274 RESID 61 (K): N 119.912 119.912 120.106 -0.194 RESID 61 (K): HA 4.003 4.003 3.825 0.178 RESID 61 (K): CA 57.164 57.164 59.034 -1.870 RESID 61 (K): CB 30.390 30.390 31.575 -1.185 RESID 61 (K): H 7.856 7.856 7.941 -0.085 RESID 62 (W): N 119.782 119.782 116.843 2.939 RESID 62 (W): HA 4.535 4.535 4.611 -0.076 RESID 62 (W): CA 57.359 57.359 58.355 -0.996 RESID 62 (W): CB 27.020 27.020 29.247 -2.227 RESID 62 (W): H 8.265 8.265 7.476 0.789 RESID 63 (K): N 117.139 117.139 119.287 -2.148 RESID 63 (K): HA 3.713 3.713 4.164 -0.451 RESID 63 (K): CA 56.518 56.518 58.546 -2.028 RESID 63 (K): CB 30.224 30.224 31.727 -1.503 RESID 63 (K): H 8.262 8.262 8.127 0.135 RESID 64 (R): N 118.868 118.868 117.866 1.002 RESID 64 (R): HA 4.192 4.192 4.112 0.080 RESID 64 (R): CA 56.249 56.249 58.195 -1.946 RESID 64 (R): CB 28.227 28.227 30.149 -1.922 RESID 64 (R): H 7.737 7.737 8.064 -0.327 RESID 65 (I): N 119.744 119.744 115.779 3.965 RESID 65 (I): HA 4.012 4.012 4.251 -0.239 RESID 65 (I): CA 60.187 60.187 61.935 -1.748 RESID 65 (I): CB 35.588 35.588 39.639 -4.051 RESID 65 (I): H 8.010 8.010 7.713 0.296 RESID 66 (K): N 122.316 122.316 121.972 0.344 RESID 66 (K): HA 4.106 4.106 4.374 -0.268 RESID 66 (K): CA 54.657 54.657 54.856 -0.199 RESID 66 (K): CB 29.634 29.634 30.589 -0.955 RESID 66 (K): H 8.055 8.055 8.173 -0.118 RESID 67 (A): N 122.520 122.520 121.895 0.625 RESID 67 (A): HA 4.291 4.291 4.813 -0.522 RESID 67 (A): CA 50.463 50.463 51.753 -1.290 RESID 67 (A): CB 16.535 16.535 20.494 -3.959 RESID 67 (A): H 7.846 7.846 7.263 0.583 RESID 68 (G): N 106.371 106.371 107.034 -0.663 RESID 68 (G): CA 42.991 42.991 45.156 -2.165 RESID 68 (G): H 8.053 8.053 8.551 -0.498 RESID 69 (N): N 118.766 118.766 118.973 -0.207 RESID 69 (N): HA 4.832 4.832 4.911 -0.079 RESID 69 (N): CA 50.749 50.749 52.914 -2.165 RESID 69 (N): CB 36.737 36.737 39.914 -3.177 RESID 69 (N): H 8.166 8.166 7.973 0.193 RESID 70 (V): N 119.471 119.471 119.832 -0.361 RESID 70 (V): HA 4.265 4.265 4.229 0.036 RESID 70 (V): CA 59.765 59.765 62.148 -2.383 RESID 70 (V): CB 30.482 30.482 33.850 -3.368 RESID 70 (V): H 8.087 8.087 8.336 -0.249 N HA C CA CB H RESID 4 (G): 2.573 ----- ----- -2.733 ----- -0.402 RESID 5 (G): 0.379 ----- ----- -2.201 ----- 0.395 RESID 6 (K): -2.069 0.009 ----- -3.126 -1.579 -0.046 RESID 7 (S): -0.561 -0.013 ----- -2.099 -3.536 0.145 RESID 8 (R): ----- -0.042 ----- -2.398 0.390 ----- RESID 9 (R): 4.548 -0.273 ----- -1.028 -3.716 0.876 RESID 10 (R): -0.368 0.180 ----- -2.027 -0.492 -0.332 RESID 11 (R): -0.866 -0.108 ----- -2.547 0.438 0.324 RESID 12 (T): 13.321 -0.182 ----- 0.383 -2.926 0.628 RESID 13 (A): 5.179 0.142 ----- -4.194 -2.609 0.188 RESID 14 (F): 5.758 0.144 ----- -0.519 -1.415 1.070 RESID 15 (T): 4.110 0.003 ----- -2.092 -3.523 0.988 RESID 16 (S): 0.109 0.564 ----- -1.789 -3.321 0.363 RESID 17 (E): 0.320 -0.007 ----- -1.750 -2.396 -0.208 RESID 18 (Q): 2.249 -0.338 ----- -0.201 3.273 0.234 RESID 19 (L): -2.081 -0.530 ----- -0.178 -3.080 0.714 RESID 20 (L): -2.892 0.075 ----- -3.073 -1.917 0.392 RESID 21 (E): 1.326 0.095 ----- -2.866 -1.532 -1.012 RESID 22 (L): 0.355 -0.408 ----- -1.939 -5.886 0.282 RESID 23 (E): -0.468 -0.029 ----- -3.078 -2.791 -0.248 RESID 24 (K): 0.987 -0.001 ----- -2.169 ----- 0.414 RESID 25 (E): -0.319 0.176 ----- -2.944 -3.331 -0.209 RESID 26 (F): 2.383 0.027 ----- -1.137 1.944 0.752 RESID 27 (H): -2.565 -0.355 ----- -2.611 -2.985 0.277 RESID 28 (C): 0.345 -0.013 ----- -5.011 9.749 -0.072 RESID 29 (K): 3.448 0.260 ----- -1.143 -1.030 1.637 RESID 30 (K): -4.168 0.257 ----- -3.502 -2.102 -0.416 RESID 31 (Y): 0.793 -0.421 ----- -1.089 -0.401 0.670 RESID 32 (L): -2.199 -0.020 ----- -3.548 -1.334 0.185 RESID 33 (S): 0.614 -0.436 ----- -3.099 -0.234 0.726 RESID 34 (L): -1.722 -0.075 ----- -2.187 -1.150 0.230 RESID 35 (T): -0.352 0.047 ----- -2.638 -2.662 -0.074 RESID 36 (E): 2.752 -0.127 ----- -3.047 -1.189 -0.645 RESID 37 (R): -1.267 -0.288 ----- -1.719 -1.726 0.272 RESID 38 (S): -1.994 -0.212 ----- -0.753 2.543 -0.086 RESID 39 (Q): -0.214 0.130 ----- -2.339 -2.799 0.284 RESID 40 (I): 1.272 0.303 ----- -2.281 -1.420 0.773 RESID 41 (A): 0.160 -0.245 ----- -0.794 -3.162 0.571 RESID 42 (H): -0.728 -0.856 ----- -1.315 -5.170 0.349 RESID 43 (A): -1.013 -0.063 ----- -1.630 -3.985 0.033 RESID 44 (L): -4.532 0.233 ----- -3.708 -2.750 0.513 RESID 45 (K): 1.007 -0.437 ----- -1.351 -7.076 -0.391 RESID 46 (L): -1.220 0.366 ----- -4.802 2.740 0.775 RESID 47 (S): 0.449 0.165 ----- -2.285 -1.589 0.907 RESID 48 (E): -5.527 -0.249 ----- -0.986 -2.564 0.164 RESID 49 (V): 0.183 0.019 ----- -1.594 -1.608 0.063 RESID 50 (Q): 0.873 0.100 ----- -0.634 -1.703 -0.008 RESID 51 (V): -2.958 0.018 ----- -1.469 -1.365 -0.109 RESID 52 (K): 3.756 -0.123 ----- -0.984 -1.535 0.993 RESID 53 (I): 3.742 -0.206 ----- -0.671 -4.435 1.168 RESID 54 (W): -0.232 0.600 ----- -1.631 -3.567 0.745 RESID 55 (F): 3.595 -0.045 ----- 1.580 -0.800 1.964 RESID 56 (Q): -3.327 -0.108 ----- -1.227 -3.149 0.178 RESID 57 (N): 2.229 0.180 ----- 0.705 -2.187 0.118 RESID 58 (R): 5.422 -0.318 ----- -3.529 -4.464 1.361 RESID 59 (R): 1.322 ----- ----- ----- -0.454 0.825 RESID 60 (A): 1.631 0.086 ----- -0.383 -2.950 -0.274 RESID 61 (K): -0.194 0.178 ----- -1.870 -1.185 -0.085 RESID 62 (W): 2.939 -0.076 ----- -0.996 -2.227 0.789 RESID 63 (K): -2.148 -0.451 ----- -2.028 -1.503 0.135 RESID 64 (R): 1.002 0.080 ----- -1.946 -1.922 -0.327 RESID 65 (I): 3.965 -0.239 ----- -1.748 -4.051 0.296 RESID 66 (K): 0.344 -0.268 ----- -0.199 -0.955 -0.118 RESID 67 (A): 0.625 -0.522 ----- -1.290 -3.959 0.583 RESID 68 (G): -0.663 ----- ----- -2.165 ----- -0.498 RESID 69 (N): -0.207 -0.079 ----- -2.165 -3.177 0.193 RESID 70 (V): -0.361 0.036 ----- -2.383 -3.368 -0.249 DATA CS_STAT_INFO N RMS: 2.915 ppm Count: 66 Average Difference: -0.589 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 64 Average Difference: 0.061 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.237 ppm Count: 67 Average Difference: 1.886 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 3.039 ppm Count: 64 Average Difference: 1.910 +/- 2.383 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 66 Average Difference: -0.299 +/- 0.545 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.540 -0.041 RESID 3 (P): CA 61.077 61.077 62.876 -1.799 RESID 3 (P): CB 29.635 29.635 32.470 -2.835 RESID 4 (G): N 109.482 109.482 105.085 4.397 RESID 4 (G): CA 42.963 42.963 44.920 -1.958 RESID 4 (G): H 8.521 8.521 8.978 -0.457 RESID 5 (G): N 108.605 108.605 108.141 0.464 RESID 5 (G): CA 42.869 42.869 44.413 -1.544 RESID 5 (G): H 8.245 8.245 9.128 -0.883 RESID 6 (K): N 120.900 120.900 120.419 0.481 RESID 6 (K): HA 4.454 4.454 4.657 -0.203 RESID 6 (K): CA 53.594 53.594 55.711 -2.116 RESID 6 (K): CB 31.034 31.034 33.511 -2.477 RESID 6 (K): H 8.201 8.201 8.549 -0.348 RESID 7 (S): N 118.055 118.055 117.928 0.127 RESID 7 (S): HA 4.533 4.533 4.780 -0.247 RESID 7 (S): CA 55.637 55.637 57.668 -2.031 RESID 7 (S): CB 61.343 61.343 63.860 -2.517 RESID 7 (S): H 8.425 8.425 8.549 -0.124 RESID 8 (R): HA 4.547 4.547 4.603 -0.056 RESID 8 (R): CA 53.146 53.146 55.404 -2.258 RESID 8 (R): CB 29.317 29.317 32.056 -2.739 RESID 9 (R): N 124.954 124.954 123.108 1.846 RESID 9 (R): HA 4.321 4.321 4.324 -0.003 RESID 9 (R): CA 54.049 54.049 56.063 -2.014 RESID 9 (R): CB 28.705 28.705 30.819 -2.114 RESID 9 (R): H 9.037 9.037 8.431 0.606 RESID 10 (R): N 122.493 122.493 123.249 -0.756 RESID 10 (R): HA 4.322 4.322 4.458 -0.136 RESID 10 (R): CA 53.971 53.971 56.038 -2.067 RESID 10 (R): CB 28.386 28.386 30.655 -2.269 RESID 10 (R): H 8.350 8.350 8.446 -0.096 RESID 11 (R): N 123.361 123.361 126.242 -2.881 RESID 11 (R): HA 4.312 4.312 4.504 -0.192 RESID 11 (R): CA 53.146 53.146 56.160 -3.014 RESID 11 (R): CB 30.162 30.162 29.976 0.186 RESID 11 (R): H 8.508 8.508 8.721 -0.213 RESID 12 (T): N 126.287 126.287 113.242 13.045 RESID 12 (T): HA 3.790 3.790 4.344 -0.554 RESID 12 (T): CA 62.948 62.948 60.444 2.504 RESID 12 (T): CB 66.854 66.854 71.902 -5.048 RESID 12 (T): H 8.068 8.068 7.485 0.583 RESID 13 (A): N 129.745 129.745 124.735 5.010 RESID 13 (A): HA 4.664 4.664 4.250 0.414 RESID 13 (A): CA 47.602 47.602 52.546 -4.944 RESID 13 (A): CB 16.412 16.412 18.398 -1.986 RESID 13 (A): H 8.317 8.317 8.029 0.288 RESID 14 (F): N 124.589 124.589 116.738 7.851 RESID 14 (F): HA 4.708 4.708 4.808 -0.100 RESID 14 (F): CA 56.288 56.288 55.259 1.029 RESID 14 (F): CB 38.229 38.229 40.847 -2.618 RESID 14 (F): H 8.594 8.594 7.355 1.239 RESID 15 (T): N 113.746 113.746 109.202 4.544 RESID 15 (T): HA 4.575 4.575 4.802 -0.227 RESID 15 (T): CA 58.027 58.027 59.452 -1.425 RESID 15 (T): CB 68.256 68.256 71.644 -3.388 RESID 15 (T): H 9.053 9.053 8.190 0.863 RESID 16 (S): N 116.624 116.624 117.132 -0.508 RESID 16 (S): HA 4.713 4.713 4.233 0.480 RESID 16 (S): CA 59.750 59.750 60.792 -1.042 RESID 16 (S): CB 59.639 59.639 62.908 -3.269 RESID 16 (S): H 9.092 9.092 8.665 0.427 RESID 17 (E): N 120.287 120.287 120.894 -0.607 RESID 17 (E): HA 4.081 4.081 4.101 -0.021 RESID 17 (E): CA 57.565 57.565 58.599 -1.034 RESID 17 (E): CB 26.998 26.998 29.034 -2.036 RESID 17 (E): H 8.560 8.560 8.478 0.082 RESID 18 (Q): N 118.169 118.169 119.050 -0.881 RESID 18 (Q): HA 3.898 3.898 4.057 -0.159 RESID 18 (Q): CA 56.609 56.609 57.830 -1.220 RESID 18 (Q): CB 32.647 32.647 28.637 4.010 RESID 18 (Q): H 7.769 7.769 7.733 0.036 RESID 19 (L): N 116.929 116.929 119.271 -2.342 RESID 19 (L): HA 3.655 3.655 4.142 -0.487 RESID 19 (L): CA 55.390 55.390 55.602 -0.212 RESID 19 (L): CB 39.414 39.414 41.695 -2.281 RESID 19 (L): H 8.227 8.227 7.620 0.607 RESID 20 (L): N 118.864 118.864 121.753 -2.889 RESID 20 (L): HA 4.034 4.034 4.005 0.029 RESID 20 (L): CA 55.765 55.765 58.251 -2.486 RESID 20 (L): CB 39.758 39.758 41.968 -2.210 RESID 20 (L): H 8.037 8.037 7.538 0.499 RESID 21 (E): N 118.147 118.147 118.323 -0.176 RESID 21 (E): HA 4.159 4.159 3.928 0.231 RESID 21 (E): CA 56.062 56.062 59.306 -3.244 RESID 21 (E): CB 27.576 27.576 29.006 -1.430 RESID 21 (E): H 7.491 7.491 8.143 -0.652 RESID 22 (L): N 122.316 122.316 119.828 2.488 RESID 22 (L): HA 3.534 3.534 3.795 -0.261 RESID 22 (L): CA 56.091 56.091 57.681 -1.590 RESID 22 (L): CB 35.557 35.557 41.646 -6.089 RESID 22 (L): H 8.254 8.254 7.837 0.417 RESID 23 (E): N 117.645 117.645 116.699 0.946 RESID 23 (E): HA 4.319 4.319 4.255 0.064 RESID 23 (E): CA 56.627 56.627 58.833 -2.206 RESID 23 (E): CB 26.800 26.800 29.875 -3.075 RESID 23 (E): H 8.084 8.084 7.880 0.204 RESID 24 (K): N 120.989 120.989 121.459 -0.470 RESID 24 (K): HA 4.088 4.088 4.070 0.018 RESID 24 (K): CA 57.392 57.392 59.390 -1.998 RESID 24 (K): H 7.884 7.884 7.987 -0.103 RESID 25 (E): N 119.686 119.686 118.838 0.848 RESID 25 (E): HA 4.325 4.325 4.273 0.052 RESID 25 (E): CA 56.529 56.529 57.570 -1.041 RESID 25 (E): CB 26.344 26.344 29.286 -2.942 RESID 25 (E): H 8.179 8.179 7.909 0.270 RESID 26 (F): N 121.229 121.229 117.818 3.411 RESID 26 (F): HA 4.769 4.769 4.664 0.105 RESID 26 (F): CA 57.746 57.746 58.557 -0.811 RESID 26 (F): CB 41.554 41.554 39.220 2.334 RESID 26 (F): H 8.896 8.896 8.106 0.790 RESID 27 (H): N 115.789 115.789 118.951 -3.162 RESID 27 (H): HA 4.069 4.069 4.638 -0.569 RESID 27 (H): CA 56.598 56.598 59.101 -2.503 RESID 27 (H): CB 27.235 27.235 31.138 -3.903 RESID 27 (H): H 8.110 8.110 7.923 0.187 RESID 28 (C): N 115.311 115.311 116.886 -1.575 RESID 28 (C): HA 4.553 4.553 4.539 0.014 RESID 28 (C): CA 54.270 54.270 59.316 -5.046 RESID 28 (C): CB 39.551 39.551 29.010 10.541 RESID 28 (C): H 7.470 7.470 8.469 -0.999 RESID 29 (K): N 122.013 122.013 119.021 2.992 RESID 29 (K): HA 4.412 4.412 4.113 0.299 RESID 29 (K): CA 53.840 53.840 55.168 -1.328 RESID 29 (K): CB 32.448 32.448 32.866 -0.418 RESID 29 (K): H 8.648 8.648 7.401 1.247 RESID 30 (K): N 117.519 117.519 124.994 -7.475 RESID 30 (K): HA 3.837 3.837 3.996 -0.159 RESID 30 (K): CA 53.748 53.748 56.106 -2.358 RESID 30 (K): CB 30.195 30.195 30.407 -0.212 RESID 30 (K): H 7.887 7.887 8.450 -0.563 RESID 31 (Y): N 112.770 112.770 115.181 -2.411 RESID 31 (Y): HA 4.591 4.591 4.471 0.120 RESID 31 (Y): CA 53.415 53.415 56.172 -2.757 RESID 31 (Y): CB 39.905 39.905 38.372 1.533 RESID 31 (Y): H 7.368 7.368 7.161 0.207 RESID 32 (L): N 120.286 120.286 125.858 -5.572 RESID 32 (L): HA 4.766 4.766 4.298 0.468 RESID 32 (L): CA 50.290 50.290 55.279 -4.989 RESID 32 (L): CB 42.846 42.846 41.770 1.076 RESID 32 (L): H 8.442 8.442 8.245 0.197 RESID 33 (S): N 120.490 120.490 117.222 3.268 RESID 33 (S): HA 4.045 4.045 4.757 -0.712 RESID 33 (S): CA 54.957 54.957 56.924 -1.967 RESID 33 (S): CB 63.875 63.875 65.683 -1.808 RESID 33 (S): H 9.439 9.439 8.277 1.161 RESID 34 (L): N 121.725 121.725 122.456 -0.731 RESID 34 (L): HA 4.059 4.059 4.051 0.008 RESID 34 (L): CA 56.683 56.683 56.029 0.654 RESID 34 (L): CB 38.920 38.920 41.182 -2.262 RESID 34 (L): H 8.886 8.886 8.863 0.023 RESID 35 (T): N 113.779 113.779 109.876 3.903 RESID 35 (T): HA 4.047 4.047 3.896 0.151 RESID 35 (T): CA 63.322 63.322 63.482 -0.160 RESID 35 (T): CB 65.973 65.973 68.203 -2.230 RESID 35 (T): H 8.142 8.142 8.092 0.050 RESID 36 (E): N 122.728 122.728 119.743 2.985 RESID 36 (E): HA 4.036 4.036 3.989 0.047 RESID 36 (E): CA 56.454 56.454 59.644 -3.190 RESID 36 (E): CB 27.949 27.949 29.283 -1.334 RESID 36 (E): H 7.658 7.658 8.365 -0.707 RESID 37 (R): N 118.862 118.862 119.118 -0.256 RESID 37 (R): HA 3.842 3.842 4.179 -0.337 RESID 37 (R): CA 57.537 57.537 59.100 -1.563 RESID 37 (R): CB 28.496 28.496 29.777 -1.281 RESID 37 (R): H 8.762 8.762 8.172 0.590 RESID 38 (S): N 113.126 113.126 114.655 -1.529 RESID 38 (S): HA 4.039 4.039 4.474 -0.435 RESID 38 (S): CA 60.349 60.349 59.297 1.052 RESID 38 (S): CB 65.383 65.383 63.108 2.275 RESID 38 (S): H 7.989 7.989 8.155 -0.166 RESID 39 (Q): N 121.461 121.461 122.733 -1.272 RESID 39 (Q): HA 4.176 4.176 4.040 0.136 RESID 39 (Q): CA 56.766 56.766 59.411 -2.645 RESID 39 (Q): CB 25.985 25.985 28.861 -2.876 RESID 39 (Q): H 8.017 8.017 7.782 0.235 RESID 40 (I): N 121.303 121.303 119.325 1.978 RESID 40 (I): HA 3.943 3.943 3.597 0.346 RESID 40 (I): CA 62.170 62.170 65.007 -2.837 RESID 40 (I): CB 35.984 35.984 37.088 -1.104 RESID 40 (I): H 8.290 8.290 7.530 0.760 RESID 41 (A): N 121.610 121.610 120.201 1.409 RESID 41 (A): HA 3.757 3.757 3.932 -0.175 RESID 41 (A): CA 53.812 53.812 54.873 -1.061 RESID 41 (A): CB 15.288 15.288 18.263 -2.975 RESID 41 (A): H 8.201 8.201 7.710 0.491 RESID 42 (H): N 114.498 114.498 115.748 -1.250 RESID 42 (H): HA 3.751 3.751 4.511 -0.760 RESID 42 (H): CA 53.713 53.713 57.044 -3.331 RESID 42 (H): CB 25.282 25.282 31.078 -5.796 RESID 42 (H): H 8.136 8.136 7.817 0.319 RESID 43 (A): N 121.763 121.763 121.670 0.093 RESID 43 (A): HA 4.118 4.118 4.225 -0.107 RESID 43 (A): CA 52.521 52.521 53.993 -1.472 RESID 43 (A): CB 16.046 16.046 19.409 -3.363 RESID 43 (A): H 8.181 8.181 8.363 -0.182 RESID 44 (L): N 114.063 114.063 117.910 -3.847 RESID 44 (L): HA 4.416 4.416 4.240 0.176 RESID 44 (L): CA 51.814 51.814 56.159 -4.345 RESID 44 (L): CB 40.181 40.181 43.346 -3.165 RESID 44 (L): H 8.016 8.016 7.756 0.260 RESID 45 (K): N 116.933 116.933 114.871 2.062 RESID 45 (K): HA 4.026 4.026 4.381 -0.355 RESID 45 (K): CA 54.887 54.887 56.317 -1.430 RESID 45 (K): CB 26.031 26.031 33.484 -7.453 RESID 45 (K): H 7.867 7.867 8.115 -0.248 RESID 46 (L): N 119.776 119.776 120.707 -0.931 RESID 46 (L): HA 4.937 4.937 4.570 0.367 RESID 46 (L): CA 49.983 49.983 54.300 -4.317 RESID 46 (L): CB 45.389 45.389 43.018 2.371 RESID 46 (L): H 8.517 8.517 7.730 0.787 RESID 47 (S): N 114.945 114.945 112.562 2.383 RESID 47 (S): HA 4.856 4.856 4.680 0.176 RESID 47 (S): CA 54.112 54.112 55.813 -1.701 RESID 47 (S): CB 62.635 62.635 64.498 -1.863 RESID 47 (S): H 9.225 9.225 8.137 1.088 RESID 48 (E): N 122.216 122.216 126.599 -4.383 RESID 48 (E): HA 3.778 3.778 4.083 -0.305 RESID 48 (E): CA 58.893 58.893 59.525 -0.632 RESID 48 (E): CB 27.002 27.002 29.605 -2.603 RESID 48 (E): H 9.278 9.278 8.994 0.284 RESID 49 (V): N 118.235 118.235 119.372 -1.137 RESID 49 (V): HA 3.854 3.854 3.799 0.055 RESID 49 (V): CA 63.808 63.808 66.035 -2.227 RESID 49 (V): CB 29.556 29.556 31.370 -1.814 RESID 49 (V): H 7.993 7.993 7.867 0.126 RESID 50 (Q): N 119.879 119.879 118.229 1.650 RESID 50 (Q): HA 4.296 4.296 4.223 0.073 RESID 50 (Q): CA 57.495 57.495 58.094 -0.599 RESID 50 (Q): CB 27.381 27.381 28.623 -1.242 RESID 50 (Q): H 7.705 7.705 7.644 0.061 RESID 51 (V): N 117.905 117.905 121.096 -3.191 RESID 51 (V): HA 3.818 3.818 3.622 0.196 RESID 51 (V): CA 64.839 64.839 66.437 -1.598 RESID 51 (V): CB 29.968 29.968 31.354 -1.385 RESID 51 (V): H 7.629 7.629 8.238 -0.609 RESID 52 (K): N 120.669 120.669 120.281 0.388 RESID 52 (K): HA 4.168 4.168 4.322 -0.154 RESID 52 (K): CA 57.489 57.489 59.944 -2.455 RESID 52 (K): CB 30.473 30.473 32.569 -2.096 RESID 52 (K): H 8.802 8.802 7.743 1.059 RESID 53 (I): N 120.041 120.041 116.992 3.049 RESID 53 (I): HA 3.710 3.710 4.024 -0.314 RESID 53 (I): CA 61.549 61.549 63.710 -2.161 RESID 53 (I): CB 35.022 35.022 37.923 -2.901 RESID 53 (I): H 8.711 8.711 7.646 1.065 RESID 54 (W): N 123.292 123.292 122.262 1.030 RESID 54 (W): HA 4.731 4.731 4.113 0.618 RESID 54 (W): CA 60.105 60.105 62.156 -2.051 RESID 54 (W): CB 26.108 26.108 29.249 -3.141 RESID 54 (W): H 8.467 8.467 7.684 0.783 RESID 55 (F): N 118.279 118.279 115.456 2.823 RESID 55 (F): HA 3.801 3.801 4.373 -0.572 RESID 55 (F): CA 61.097 61.097 60.532 0.565 RESID 55 (F): CB 36.812 36.812 38.458 -1.646 RESID 55 (F): H 8.923 8.923 7.168 1.755 RESID 56 (Q): N 117.830 117.830 118.310 -0.480 RESID 56 (Q): HA 4.036 4.036 4.102 -0.066 RESID 56 (Q): CA 57.329 57.329 58.393 -1.064 RESID 56 (Q): CB 25.312 25.312 28.817 -3.505 RESID 56 (Q): H 7.994 7.994 7.810 0.184 RESID 57 (N): N 119.840 119.840 118.871 0.969 RESID 57 (N): HA 4.632 4.632 4.391 0.241 RESID 57 (N): CA 55.637 55.637 55.719 -0.082 RESID 57 (N): CB 35.824 35.824 38.460 -2.636 RESID 57 (N): H 8.715 8.715 7.722 0.993 RESID 58 (R): N 125.366 125.366 117.960 7.406 RESID 58 (R): HA 3.656 3.656 4.186 -0.530 RESID 58 (R): CA 53.865 53.865 56.102 -2.237 RESID 58 (R): CB 25.436 25.436 28.769 -3.333 RESID 58 (R): H 8.806 8.806 7.593 1.213 RESID 59 (R): N 120.172 120.172 117.454 2.718 RESID 59 (R): CB 29.582 29.582 31.127 -1.545 RESID 59 (R): H 8.345 8.345 7.766 0.579 RESID 60 (A): N 122.418 122.418 123.006 -0.588 RESID 60 (A): HA 4.420 4.420 4.313 0.107 RESID 60 (A): CA 53.005 53.005 54.348 -1.343 RESID 60 (A): CB 15.567 15.567 18.812 -3.245 RESID 60 (A): H 7.587 7.587 7.513 0.074 RESID 61 (K): N 119.912 119.912 119.611 0.301 RESID 61 (K): HA 4.003 4.003 3.843 0.160 RESID 61 (K): CA 57.164 57.164 59.380 -2.216 RESID 61 (K): CB 30.390 30.390 31.631 -1.241 RESID 61 (K): H 7.856 7.856 8.460 -0.604 RESID 62 (W): N 119.782 119.782 117.059 2.723 RESID 62 (W): HA 4.535 4.535 4.671 -0.136 RESID 62 (W): CA 57.359 57.359 58.518 -1.159 RESID 62 (W): CB 27.020 27.020 28.738 -1.718 RESID 62 (W): H 8.265 8.265 7.645 0.620 RESID 63 (K): N 117.139 117.139 120.602 -3.463 RESID 63 (K): HA 3.713 3.713 4.032 -0.319 RESID 63 (K): CA 56.518 56.518 59.483 -2.965 RESID 63 (K): CB 30.224 30.224 31.980 -1.756 RESID 63 (K): H 8.262 8.262 8.130 0.132 RESID 64 (R): N 118.868 118.868 118.585 0.283 RESID 64 (R): HA 4.192 4.192 4.042 0.150 RESID 64 (R): CA 56.249 56.249 58.979 -2.730 RESID 64 (R): CB 28.227 28.227 29.933 -1.706 RESID 64 (R): H 7.737 7.737 8.259 -0.522 RESID 65 (I): N 119.744 119.744 119.916 -0.172 RESID 65 (I): HA 4.012 4.012 3.902 0.110 RESID 65 (I): CA 60.187 60.187 64.341 -4.154 RESID 65 (I): CB 35.588 35.588 37.981 -2.393 RESID 65 (I): H 8.010 8.010 7.696 0.314 RESID 66 (K): N 122.316 122.316 119.496 2.820 RESID 66 (K): HA 4.106 4.106 4.363 -0.257 RESID 66 (K): CA 54.657 54.657 55.255 -0.598 RESID 66 (K): CB 29.634 29.634 32.323 -2.689 RESID 66 (K): H 8.055 8.055 8.097 -0.042 RESID 67 (A): N 122.520 122.520 123.079 -0.559 RESID 67 (A): HA 4.291 4.291 4.196 0.095 RESID 67 (A): CA 50.463 50.463 52.981 -2.518 RESID 67 (A): CB 16.535 16.535 19.145 -2.610 RESID 67 (A): H 7.846 7.846 7.123 0.723 RESID 68 (G): N 106.371 106.371 109.359 -2.988 RESID 68 (G): CA 42.991 42.991 45.126 -2.135 RESID 68 (G): H 8.053 8.053 8.615 -0.562 RESID 69 (N): N 118.766 118.766 122.239 -3.473 RESID 69 (N): HA 4.832 4.832 4.934 -0.102 RESID 69 (N): CA 50.749 50.749 53.272 -2.523 RESID 69 (N): CB 36.737 36.737 39.236 -2.499 RESID 69 (N): H 8.166 8.166 8.704 -0.538 RESID 70 (V): N 119.471 119.471 121.922 -2.451 RESID 70 (V): HA 4.265 4.265 4.434 -0.169 RESID 70 (V): CA 59.765 59.765 61.699 -1.934 RESID 70 (V): CB 30.482 30.482 32.978 -2.497 RESID 70 (V): H 8.087 8.087 7.881 0.206 N HA C CA CB H RESID 4 (G): 4.397 ----- ----- -1.958 ----- -0.457 RESID 5 (G): 0.464 ----- ----- -1.544 ----- -0.883 RESID 6 (K): 0.481 -0.203 ----- -2.116 -2.477 -0.348 RESID 7 (S): 0.127 -0.247 ----- -2.031 -2.517 -0.124 RESID 8 (R): ----- -0.056 ----- -2.258 -2.739 ----- RESID 9 (R): 1.846 -0.003 ----- -2.014 -2.114 0.606 RESID 10 (R): -0.756 -0.136 ----- -2.067 -2.269 -0.096 RESID 11 (R): -2.881 -0.192 ----- -3.014 0.186 -0.213 RESID 12 (T): 13.045 -0.554 ----- 2.504 -5.048 0.583 RESID 13 (A): 5.010 0.414 ----- -4.944 -1.986 0.288 RESID 14 (F): 7.851 -0.100 ----- 1.029 -2.618 1.239 RESID 15 (T): 4.544 -0.227 ----- -1.425 -3.388 0.863 RESID 16 (S): -0.508 0.480 ----- -1.042 -3.269 0.427 RESID 17 (E): -0.607 -0.021 ----- -1.034 -2.036 0.082 RESID 18 (Q): -0.881 -0.159 ----- -1.220 4.010 0.036 RESID 19 (L): -2.342 -0.487 ----- -0.212 -2.281 0.607 RESID 20 (L): -2.889 0.029 ----- -2.486 -2.210 0.499 RESID 21 (E): -0.176 0.231 ----- -3.244 -1.430 -0.652 RESID 22 (L): 2.488 -0.261 ----- -1.590 -6.089 0.417 RESID 23 (E): 0.946 0.064 ----- -2.206 -3.075 0.204 RESID 24 (K): -0.470 0.018 ----- -1.998 ----- -0.103 RESID 25 (E): 0.848 0.052 ----- -1.041 -2.942 0.270 RESID 26 (F): 3.411 0.105 ----- -0.811 2.334 0.790 RESID 27 (H): -3.162 -0.569 ----- -2.503 -3.903 0.187 RESID 28 (C): -1.575 0.014 ----- -5.046 10.541 -0.999 RESID 29 (K): 2.992 0.299 ----- -1.328 -0.418 1.247 RESID 30 (K): -7.475 -0.159 ----- -2.358 -0.212 -0.563 RESID 31 (Y): -2.411 0.120 ----- -2.757 1.533 0.207 RESID 32 (L): -5.572 0.468 ----- -4.989 1.076 0.197 RESID 33 (S): 3.268 -0.712 ----- -1.967 -1.808 1.161 RESID 34 (L): -0.731 0.008 ----- 0.654 -2.262 0.023 RESID 35 (T): 3.903 0.151 ----- -0.160 -2.230 0.050 RESID 36 (E): 2.985 0.047 ----- -3.190 -1.334 -0.707 RESID 37 (R): -0.256 -0.337 ----- -1.563 -1.281 0.590 RESID 38 (S): -1.529 -0.435 ----- 1.052 2.275 -0.166 RESID 39 (Q): -1.272 0.136 ----- -2.645 -2.876 0.235 RESID 40 (I): 1.978 0.346 ----- -2.837 -1.104 0.760 RESID 41 (A): 1.409 -0.175 ----- -1.061 -2.975 0.491 RESID 42 (H): -1.250 -0.760 ----- -3.331 -5.796 0.319 RESID 43 (A): 0.093 -0.107 ----- -1.472 -3.363 -0.182 RESID 44 (L): -3.847 0.176 ----- -4.345 -3.165 0.260 RESID 45 (K): 2.062 -0.355 ----- -1.430 -7.453 -0.248 RESID 46 (L): -0.931 0.367 ----- -4.317 2.371 0.787 RESID 47 (S): 2.383 0.176 ----- -1.701 -1.863 1.088 RESID 48 (E): -4.383 -0.305 ----- -0.632 -2.603 0.284 RESID 49 (V): -1.137 0.055 ----- -2.227 -1.814 0.126 RESID 50 (Q): 1.650 0.073 ----- -0.599 -1.242 0.061 RESID 51 (V): -3.191 0.196 ----- -1.598 -1.385 -0.609 RESID 52 (K): 0.388 -0.154 ----- -2.455 -2.096 1.059 RESID 53 (I): 3.049 -0.314 ----- -2.161 -2.901 1.065 RESID 54 (W): 1.030 0.618 ----- -2.051 -3.141 0.783 RESID 55 (F): 2.823 -0.572 ----- 0.565 -1.646 1.755 RESID 56 (Q): -0.480 -0.066 ----- -1.064 -3.505 0.184 RESID 57 (N): 0.969 0.241 ----- -0.082 -2.636 0.993 RESID 58 (R): 7.406 -0.530 ----- -2.237 -3.333 1.213 RESID 59 (R): 2.718 ----- ----- ----- -1.545 0.579 RESID 60 (A): -0.588 0.107 ----- -1.343 -3.245 0.074 RESID 61 (K): 0.301 0.160 ----- -2.216 -1.241 -0.604 RESID 62 (W): 2.723 -0.136 ----- -1.159 -1.718 0.620 RESID 63 (K): -3.463 -0.319 ----- -2.965 -1.756 0.132 RESID 64 (R): 0.283 0.150 ----- -2.730 -1.706 -0.522 RESID 65 (I): -0.172 0.110 ----- -4.154 -2.393 0.314 RESID 66 (K): 2.820 -0.257 ----- -0.598 -2.689 -0.042 RESID 67 (A): -0.559 0.095 ----- -2.518 -2.610 0.723 RESID 68 (G): -2.988 ----- ----- -2.135 ----- -0.562 RESID 69 (N): -3.473 -0.102 ----- -2.523 -2.499 -0.538 RESID 70 (V): -2.451 -0.169 ----- -1.934 -2.497 0.206 DATA CS_STAT_INFO N RMS: 3.261 ppm Count: 66 Average Difference: -0.429 +/- 3.257 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 64 Average Difference: 0.058 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.324 ppm Count: 67 Average Difference: 1.860 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 3.072 ppm Count: 64 Average Difference: 1.863 +/- 2.462 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 66 Average Difference: -0.243 +/- 0.585 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.499 4.499 4.377 0.122 RESID 3 (P): CA 61.077 61.077 62.989 -1.912 RESID 3 (P): CB 29.635 29.635 31.920 -2.285 RESID 4 (G): N 109.482 109.482 112.182 -2.700 RESID 4 (G): CA 42.963 42.963 45.128 -2.165 RESID 4 (G): H 8.521 8.521 8.435 0.086 RESID 5 (G): N 108.605 108.605 108.780 -0.175 RESID 5 (G): CA 42.869 42.869 44.668 -1.799 RESID 5 (G): H 8.245 8.245 8.191 0.054 RESID 6 (K): N 120.900 120.900 122.207 -1.307 RESID 6 (K): HA 4.454 4.454 4.631 -0.177 RESID 6 (K): CA 53.594 53.594 55.794 -2.200 RESID 6 (K): CB 31.034 31.034 33.214 -2.180 RESID 6 (K): H 8.201 8.201 8.526 -0.325 RESID 7 (S): N 118.055 118.055 117.352 0.703 RESID 7 (S): HA 4.533 4.533 4.760 -0.227 RESID 7 (S): CA 55.637 55.637 57.426 -1.789 RESID 7 (S): CB 61.343 61.343 64.019 -2.675 RESID 7 (S): H 8.425 8.425 8.438 -0.013 RESID 8 (R): HA 4.547 4.547 4.302 0.245 RESID 8 (R): CA 53.146 53.146 56.118 -2.972 RESID 8 (R): CB 29.317 29.317 29.012 0.305 RESID 9 (R): N 124.954 124.954 121.271 3.683 RESID 9 (R): HA 4.321 4.321 4.234 0.087 RESID 9 (R): CA 54.049 54.049 56.160 -2.111 RESID 9 (R): CB 28.705 28.705 29.974 -1.269 RESID 9 (R): H 9.037 9.037 7.846 1.191 RESID 10 (R): N 122.493 122.493 124.850 -2.357 RESID 10 (R): HA 4.322 4.322 4.280 0.042 RESID 10 (R): CA 53.971 53.971 55.629 -1.658 RESID 10 (R): CB 28.386 28.386 28.705 -0.319 RESID 10 (R): H 8.350 8.350 8.822 -0.472 RESID 11 (R): N 123.361 123.361 123.899 -0.538 RESID 11 (R): HA 4.312 4.312 4.273 0.039 RESID 11 (R): CA 53.146 53.146 55.697 -2.551 RESID 11 (R): CB 30.162 30.162 28.754 1.408 RESID 11 (R): H 8.508 8.508 7.827 0.681 RESID 12 (T): N 126.287 126.287 116.091 10.196 RESID 12 (T): HA 3.790 3.790 3.963 -0.173 RESID 12 (T): CA 62.948 62.948 61.389 1.559 RESID 12 (T): CB 66.854 66.854 69.459 -2.605 RESID 12 (T): H 8.068 8.068 7.600 0.468 RESID 13 (A): N 129.745 129.745 121.895 7.850 RESID 13 (A): HA 4.664 4.664 4.316 0.348 RESID 13 (A): CA 47.602 47.602 51.895 -4.293 RESID 13 (A): CB 16.412 16.412 19.567 -3.155 RESID 13 (A): H 8.317 8.317 7.391 0.926 RESID 14 (F): N 124.589 124.589 117.771 6.818 RESID 14 (F): HA 4.708 4.708 5.055 -0.347 RESID 14 (F): CA 56.288 56.288 55.913 0.375 RESID 14 (F): CB 38.229 38.229 40.143 -1.914 RESID 14 (F): H 8.594 8.594 7.592 1.002 RESID 15 (T): N 113.746 113.746 112.761 0.985 RESID 15 (T): HA 4.575 4.575 4.548 0.027 RESID 15 (T): CA 58.027 58.027 60.138 -2.111 RESID 15 (T): CB 68.256 68.256 70.488 -2.232 RESID 15 (T): H 9.053 9.053 8.176 0.877 RESID 16 (S): N 116.624 116.624 119.169 -2.545 RESID 16 (S): HA 4.713 4.713 4.214 0.499 RESID 16 (S): CA 59.750 59.750 60.953 -1.203 RESID 16 (S): CB 59.639 59.639 63.166 -3.527 RESID 16 (S): H 9.092 9.092 8.909 0.183 RESID 17 (E): N 120.287 120.287 119.915 0.372 RESID 17 (E): HA 4.081 4.081 4.173 -0.092 RESID 17 (E): CA 57.565 57.565 58.082 -0.517 RESID 17 (E): CB 26.998 26.998 29.729 -2.731 RESID 17 (E): H 8.560 8.560 7.975 0.585 RESID 18 (Q): N 118.169 118.169 114.845 3.324 RESID 18 (Q): HA 3.898 3.898 4.439 -0.541 RESID 18 (Q): CA 56.609 56.609 55.380 1.229 RESID 18 (Q): CB 32.647 32.647 30.280 2.367 RESID 18 (Q): H 7.769 7.769 7.748 0.021 RESID 19 (L): N 116.929 116.929 120.731 -3.802 RESID 19 (L): HA 3.655 3.655 4.251 -0.596 RESID 19 (L): CA 55.390 55.390 54.787 0.603 RESID 19 (L): CB 39.414 39.414 42.161 -2.747 RESID 19 (L): H 8.227 8.227 7.594 0.633 RESID 20 (L): N 118.864 118.864 122.157 -3.293 RESID 20 (L): HA 4.034 4.034 3.833 0.201 RESID 20 (L): CA 55.765 55.765 59.301 -3.536 RESID 20 (L): CB 39.758 39.758 41.514 -1.756 RESID 20 (L): H 8.037 8.037 7.378 0.659 RESID 21 (E): N 118.147 118.147 116.711 1.436 RESID 21 (E): HA 4.159 4.159 4.034 0.125 RESID 21 (E): CA 56.062 56.062 59.542 -3.480 RESID 21 (E): CB 27.576 27.576 29.091 -1.515 RESID 21 (E): H 7.491 7.491 8.363 -0.872 RESID 22 (L): N 122.316 122.316 119.608 2.708 RESID 22 (L): HA 3.534 3.534 4.004 -0.470 RESID 22 (L): CA 56.091 56.091 57.656 -1.565 RESID 22 (L): CB 35.557 35.557 41.733 -6.176 RESID 22 (L): H 8.254 8.254 7.943 0.311 RESID 23 (E): N 117.645 117.645 117.678 -0.033 RESID 23 (E): HA 4.319 4.319 4.457 -0.138 RESID 23 (E): CA 56.627 56.627 58.812 -2.185 RESID 23 (E): CB 26.800 26.800 30.002 -3.202 RESID 23 (E): H 8.084 8.084 8.186 -0.102 RESID 24 (K): N 120.989 120.989 122.507 -1.518 RESID 24 (K): HA 4.088 4.088 4.103 -0.015 RESID 24 (K): CA 57.392 57.392 59.579 -2.187 RESID 24 (K): H 7.884 7.884 7.648 0.236 RESID 25 (E): N 119.686 119.686 117.555 2.131 RESID 25 (E): HA 4.325 4.325 4.183 0.142 RESID 25 (E): CA 56.529 56.529 58.548 -2.019 RESID 25 (E): CB 26.344 26.344 29.398 -3.054 RESID 25 (E): H 8.179 8.179 7.901 0.278 RESID 26 (F): N 121.229 121.229 116.725 4.504 RESID 26 (F): HA 4.769 4.769 4.941 -0.172 RESID 26 (F): CA 57.746 57.746 57.278 0.468 RESID 26 (F): CB 41.554 41.554 40.294 1.260 RESID 26 (F): H 8.896 8.896 7.850 1.046 RESID 27 (H): N 115.789 115.789 118.195 -2.406 RESID 27 (H): HA 4.069 4.069 4.683 -0.614 RESID 27 (H): CA 56.598 56.598 58.897 -2.299 RESID 27 (H): CB 27.235 27.235 31.537 -4.302 RESID 27 (H): H 8.110 8.110 8.468 -0.358 RESID 28 (C): N 115.311 115.311 117.531 -2.220 RESID 28 (C): HA 4.553 4.553 4.281 0.272 RESID 28 (C): CA 54.270 54.270 60.617 -6.347 RESID 28 (C): CB 39.551 39.551 28.693 10.858 RESID 28 (C): H 7.470 7.470 8.675 -1.205 RESID 29 (K): N 122.013 122.013 115.131 6.882 RESID 29 (K): HA 4.412 4.412 4.215 0.197 RESID 29 (K): CA 53.840 53.840 55.224 -1.384 RESID 29 (K): CB 32.448 32.448 33.870 -1.422 RESID 29 (K): H 8.648 8.648 7.170 1.478 RESID 30 (K): N 117.519 117.519 118.530 -1.011 RESID 30 (K): HA 3.837 3.837 3.842 -0.005 RESID 30 (K): CA 53.748 53.748 55.727 -1.979 RESID 30 (K): CB 30.195 30.195 33.324 -3.129 RESID 30 (K): H 7.887 7.887 7.832 0.056 RESID 31 (Y): N 112.770 112.770 114.629 -1.859 RESID 31 (Y): HA 4.591 4.591 4.774 -0.183 RESID 31 (Y): CA 53.415 53.415 55.548 -2.133 RESID 31 (Y): CB 39.905 39.905 38.124 1.781 RESID 31 (Y): H 7.368 7.368 6.966 0.402 RESID 32 (L): N 120.286 120.286 126.099 -5.813 RESID 32 (L): HA 4.766 4.766 4.331 0.435 RESID 32 (L): CA 50.290 50.290 55.024 -4.734 RESID 32 (L): CB 42.846 42.846 42.424 0.422 RESID 32 (L): H 8.442 8.442 8.527 -0.085 RESID 33 (S): N 120.490 120.490 118.092 2.398 RESID 33 (S): HA 4.045 4.045 4.658 -0.613 RESID 33 (S): CA 54.957 54.957 56.286 -1.329 RESID 33 (S): CB 63.875 63.875 65.016 -1.141 RESID 33 (S): H 9.439 9.439 8.003 1.436 RESID 34 (L): N 121.725 121.725 122.942 -1.217 RESID 34 (L): HA 4.059 4.059 4.139 -0.080 RESID 34 (L): CA 56.683 56.683 58.841 -2.158 RESID 34 (L): CB 38.920 38.920 40.611 -1.691 RESID 34 (L): H 8.886 8.886 8.763 0.123 RESID 35 (T): N 113.779 113.779 113.141 0.638 RESID 35 (T): HA 4.047 4.047 4.109 -0.062 RESID 35 (T): CA 63.322 63.322 65.596 -2.274 RESID 35 (T): CB 65.973 65.973 68.334 -2.361 RESID 35 (T): H 8.142 8.142 8.248 -0.106 RESID 36 (E): N 122.728 122.728 122.716 0.012 RESID 36 (E): HA 4.036 4.036 4.299 -0.263 RESID 36 (E): CA 56.454 56.454 60.118 -3.664 RESID 36 (E): CB 27.949 27.949 29.485 -1.536 RESID 36 (E): H 7.658 7.658 8.604 -0.946 RESID 37 (R): N 118.862 118.862 117.980 0.882 RESID 37 (R): HA 3.842 3.842 4.271 -0.429 RESID 37 (R): CA 57.537 57.537 58.552 -1.015 RESID 37 (R): CB 28.496 28.496 30.098 -1.602 RESID 37 (R): H 8.762 8.762 8.392 0.370 RESID 38 (S): N 113.126 113.126 113.479 -0.353 RESID 38 (S): HA 4.039 4.039 4.464 -0.425 RESID 38 (S): CA 60.349 60.349 59.611 0.738 RESID 38 (S): CB 65.383 65.383 63.509 1.874 RESID 38 (S): H 7.989 7.989 7.997 -0.008 RESID 39 (Q): N 121.461 121.461 121.164 0.297 RESID 39 (Q): HA 4.176 4.176 4.058 0.118 RESID 39 (Q): CA 56.766 56.766 58.971 -2.205 RESID 39 (Q): CB 25.985 25.985 28.760 -2.775 RESID 39 (Q): H 8.017 8.017 7.667 0.350 RESID 40 (I): N 121.303 121.303 119.665 1.638 RESID 40 (I): HA 3.943 3.943 3.715 0.228 RESID 40 (I): CA 62.170 62.170 64.430 -2.260 RESID 40 (I): CB 35.984 35.984 37.386 -1.402 RESID 40 (I): H 8.290 8.290 7.841 0.449 RESID 41 (A): N 121.610 121.610 119.681 1.929 RESID 41 (A): HA 3.757 3.757 4.110 -0.353 RESID 41 (A): CA 53.812 53.812 54.307 -0.495 RESID 41 (A): CB 15.288 15.288 18.143 -2.855 RESID 41 (A): H 8.201 8.201 7.525 0.676 RESID 42 (H): N 114.498 114.498 115.599 -1.101 RESID 42 (H): HA 3.751 3.751 4.550 -0.799 RESID 42 (H): CA 53.713 53.713 56.684 -2.971 RESID 42 (H): CB 25.282 25.282 30.825 -5.543 RESID 42 (H): H 8.136 8.136 7.690 0.446 RESID 43 (A): N 121.763 121.763 121.522 0.241 RESID 43 (A): HA 4.118 4.118 4.333 -0.215 RESID 43 (A): CA 52.521 52.521 53.937 -1.416 RESID 43 (A): CB 16.046 16.046 20.027 -3.981 RESID 43 (A): H 8.181 8.181 7.786 0.395 RESID 44 (L): N 114.063 114.063 119.383 -5.320 RESID 44 (L): HA 4.416 4.416 4.120 0.296 RESID 44 (L): CA 51.814 51.814 56.048 -4.234 RESID 44 (L): CB 40.181 40.181 42.784 -2.603 RESID 44 (L): H 8.016 8.016 7.838 0.178 RESID 45 (K): N 116.933 116.933 115.718 1.215 RESID 45 (K): HA 4.026 4.026 4.352 -0.326 RESID 45 (K): CA 54.887 54.887 56.208 -1.321 RESID 45 (K): CB 26.031 26.031 32.578 -6.547 RESID 45 (K): H 7.867 7.867 8.065 -0.198 RESID 46 (L): N 119.776 119.776 121.299 -1.523 RESID 46 (L): HA 4.937 4.937 4.384 0.553 RESID 46 (L): CA 49.983 49.983 54.739 -4.756 RESID 46 (L): CB 45.389 45.389 42.842 2.547 RESID 46 (L): H 8.517 8.517 7.940 0.577 RESID 47 (S): N 114.945 114.945 113.099 1.846 RESID 47 (S): HA 4.856 4.856 4.658 0.198 RESID 47 (S): CA 54.112 54.112 56.483 -2.371 RESID 47 (S): CB 62.635 62.635 64.579 -1.944 RESID 47 (S): H 9.225 9.225 8.150 1.075 RESID 48 (E): N 122.216 122.216 128.469 -6.253 RESID 48 (E): HA 3.778 3.778 4.033 -0.255 RESID 48 (E): CA 58.893 58.893 60.106 -1.213 RESID 48 (E): CB 27.002 27.002 29.606 -2.604 RESID 48 (E): H 9.278 9.278 9.102 0.176 RESID 49 (V): N 118.235 118.235 119.091 -0.856 RESID 49 (V): HA 3.854 3.854 3.766 0.088 RESID 49 (V): CA 63.808 63.808 65.436 -1.629 RESID 49 (V): CB 29.556 29.556 31.806 -2.250 RESID 49 (V): H 7.993 7.993 7.943 0.050 RESID 50 (Q): N 119.879 119.879 117.603 2.276 RESID 50 (Q): HA 4.296 4.296 4.191 0.105 RESID 50 (Q): CA 57.495 57.495 57.591 -0.096 RESID 50 (Q): CB 27.381 27.381 29.340 -1.959 RESID 50 (Q): H 7.705 7.705 7.693 0.012 RESID 51 (V): N 117.905 117.905 121.296 -3.391 RESID 51 (V): HA 3.818 3.818 3.519 0.299 RESID 51 (V): CA 64.839 64.839 66.477 -1.638 RESID 51 (V): CB 29.968 29.968 31.602 -1.634 RESID 51 (V): H 7.629 7.629 7.931 -0.302 RESID 52 (K): N 120.669 120.669 119.638 1.031 RESID 52 (K): HA 4.168 4.168 4.437 -0.269 RESID 52 (K): CA 57.489 57.489 59.469 -1.980 RESID 52 (K): CB 30.473 30.473 32.254 -1.781 RESID 52 (K): H 8.802 8.802 8.393 0.409 RESID 53 (I): N 120.041 120.041 117.984 2.057 RESID 53 (I): HA 3.710 3.710 4.285 -0.575 RESID 53 (I): CA 61.549 61.549 62.919 -1.369 RESID 53 (I): CB 35.022 35.022 38.425 -3.403 RESID 53 (I): H 8.711 8.711 7.491 1.220 RESID 54 (W): N 123.292 123.292 123.168 0.124 RESID 54 (W): HA 4.731 4.731 4.154 0.577 RESID 54 (W): CA 60.105 60.105 61.692 -1.587 RESID 54 (W): CB 26.108 26.108 28.928 -2.820 RESID 54 (W): H 8.467 8.467 7.755 0.712 RESID 55 (F): N 118.279 118.279 116.901 1.378 RESID 55 (F): HA 3.801 3.801 3.933 -0.132 RESID 55 (F): CA 61.097 61.097 60.739 0.358 RESID 55 (F): CB 36.812 36.812 37.772 -0.960 RESID 55 (F): H 8.923 8.923 7.000 1.923 RESID 56 (Q): N 117.830 117.830 117.884 -0.054 RESID 56 (Q): HA 4.036 4.036 4.002 0.034 RESID 56 (Q): CA 57.329 57.329 59.074 -1.745 RESID 56 (Q): CB 25.312 25.312 28.201 -2.889 RESID 56 (Q): H 7.994 7.994 8.329 -0.335 RESID 57 (N): N 119.840 119.840 119.669 0.171 RESID 57 (N): HA 4.632 4.632 4.342 0.290 RESID 57 (N): CA 55.637 55.637 55.736 -0.099 RESID 57 (N): CB 35.824 35.824 38.203 -2.378 RESID 57 (N): H 8.715 8.715 7.740 0.975 RESID 58 (R): N 125.366 125.366 118.946 6.420 RESID 58 (R): HA 3.656 3.656 3.845 -0.189 RESID 58 (R): CA 53.865 53.865 57.099 -3.234 RESID 58 (R): CB 25.436 25.436 29.691 -4.255 RESID 58 (R): H 8.806 8.806 7.385 1.421 RESID 59 (R): N 120.172 120.172 117.238 2.934 RESID 59 (R): CB 29.582 29.582 30.212 -0.630 RESID 59 (R): H 8.345 8.345 7.240 1.105 RESID 60 (A): N 122.418 122.418 120.490 1.928 RESID 60 (A): HA 4.420 4.420 4.501 -0.081 RESID 60 (A): CA 53.005 53.005 52.576 0.429 RESID 60 (A): CB 15.567 15.567 19.379 -3.812 RESID 60 (A): H 7.587 7.587 7.411 0.176 RESID 61 (K): N 119.912 119.912 120.875 -0.963 RESID 61 (K): HA 4.003 4.003 3.817 0.186 RESID 61 (K): CA 57.164 57.164 59.674 -2.510 RESID 61 (K): CB 30.390 30.390 31.857 -1.467 RESID 61 (K): H 7.856 7.856 7.292 0.564 RESID 62 (W): N 119.782 119.782 116.850 2.932 RESID 62 (W): HA 4.535 4.535 4.468 0.067 RESID 62 (W): CA 57.359 57.359 59.798 -2.439 RESID 62 (W): CB 27.020 27.020 28.616 -1.596 RESID 62 (W): H 8.265 8.265 7.926 0.339 RESID 63 (K): N 117.139 117.139 120.674 -3.535 RESID 63 (K): HA 3.713 3.713 4.148 -0.435 RESID 63 (K): CA 56.518 56.518 59.032 -2.514 RESID 63 (K): CB 30.224 30.224 32.067 -1.843 RESID 63 (K): H 8.262 8.262 7.568 0.694 RESID 64 (R): N 118.868 118.868 118.989 -0.121 RESID 64 (R): HA 4.192 4.192 4.196 -0.004 RESID 64 (R): CA 56.249 56.249 58.329 -2.080 RESID 64 (R): CB 28.227 28.227 29.856 -1.629 RESID 64 (R): H 7.737 7.737 8.163 -0.426 RESID 65 (I): N 119.744 119.744 120.317 -0.573 RESID 65 (I): HA 4.012 4.012 3.910 0.102 RESID 65 (I): CA 60.187 60.187 64.329 -4.142 RESID 65 (I): CB 35.588 35.588 38.295 -2.707 RESID 65 (I): H 8.010 8.010 8.188 -0.178 RESID 66 (K): N 122.316 122.316 121.411 0.905 RESID 66 (K): HA 4.106 4.106 4.259 -0.153 RESID 66 (K): CA 54.657 54.657 55.608 -0.951 RESID 66 (K): CB 29.634 29.634 31.300 -1.666 RESID 66 (K): H 8.055 8.055 8.044 0.011 RESID 67 (A): N 122.520 122.520 121.911 0.609 RESID 67 (A): HA 4.291 4.291 4.574 -0.283 RESID 67 (A): CA 50.463 50.463 51.240 -0.777 RESID 67 (A): CB 16.535 16.535 20.869 -4.334 RESID 67 (A): H 7.846 7.846 7.578 0.268 RESID 68 (G): N 106.371 106.371 110.513 -4.142 RESID 68 (G): CA 42.991 42.991 45.269 -2.277 RESID 68 (G): H 8.053 8.053 8.592 -0.539 RESID 69 (N): N 118.766 118.766 119.763 -0.997 RESID 69 (N): HA 4.832 4.832 5.000 -0.168 RESID 69 (N): CA 50.749 50.749 52.663 -1.913 RESID 69 (N): CB 36.737 36.737 41.391 -4.654 RESID 69 (N): H 8.166 8.166 8.336 -0.170 RESID 70 (V): N 119.471 119.471 118.716 0.755 RESID 70 (V): HA 4.265 4.265 4.718 -0.453 RESID 70 (V): CA 59.765 59.765 61.690 -1.925 RESID 70 (V): CB 30.482 30.482 33.244 -2.762 RESID 70 (V): H 8.087 8.087 8.951 -0.864 N HA C CA CB H RESID 4 (G): -2.700 ----- ----- -2.165 ----- 0.086 RESID 5 (G): -0.175 ----- ----- -1.799 ----- 0.054 RESID 6 (K): -1.307 -0.177 ----- -2.200 -2.180 -0.325 RESID 7 (S): 0.703 -0.227 ----- -1.789 -2.675 -0.013 RESID 8 (R): ----- 0.245 ----- -2.972 0.305 ----- RESID 9 (R): 3.683 0.087 ----- -2.111 -1.269 1.191 RESID 10 (R): -2.357 0.042 ----- -1.658 -0.319 -0.472 RESID 11 (R): -0.538 0.039 ----- -2.551 1.408 0.681 RESID 12 (T): 10.196 -0.173 ----- 1.559 -2.605 0.468 RESID 13 (A): 7.850 0.348 ----- -4.293 -3.155 0.926 RESID 14 (F): 6.818 -0.347 ----- 0.375 -1.914 1.002 RESID 15 (T): 0.985 0.027 ----- -2.111 -2.232 0.877 RESID 16 (S): -2.545 0.499 ----- -1.203 -3.527 0.183 RESID 17 (E): 0.372 -0.092 ----- -0.517 -2.731 0.585 RESID 18 (Q): 3.324 -0.541 ----- 1.229 2.367 0.021 RESID 19 (L): -3.802 -0.596 ----- 0.603 -2.747 0.633 RESID 20 (L): -3.293 0.201 ----- -3.536 -1.756 0.659 RESID 21 (E): 1.436 0.125 ----- -3.480 -1.515 -0.872 RESID 22 (L): 2.708 -0.470 ----- -1.565 -6.176 0.311 RESID 23 (E): -0.033 -0.138 ----- -2.185 -3.202 -0.102 RESID 24 (K): -1.518 -0.015 ----- -2.187 ----- 0.236 RESID 25 (E): 2.131 0.142 ----- -2.019 -3.054 0.278 RESID 26 (F): 4.504 -0.172 ----- 0.468 1.260 1.046 RESID 27 (H): -2.406 -0.614 ----- -2.299 -4.302 -0.358 RESID 28 (C): -2.220 0.272 ----- -6.347 10.858 -1.205 RESID 29 (K): 6.882 0.197 ----- -1.384 -1.422 1.478 RESID 30 (K): -1.011 -0.005 ----- -1.979 -3.129 0.056 RESID 31 (Y): -1.859 -0.183 ----- -2.133 1.781 0.402 RESID 32 (L): -5.813 0.435 ----- -4.734 0.422 -0.085 RESID 33 (S): 2.398 -0.613 ----- -1.329 -1.141 1.436 RESID 34 (L): -1.217 -0.080 ----- -2.158 -1.691 0.123 RESID 35 (T): 0.638 -0.062 ----- -2.274 -2.361 -0.106 RESID 36 (E): 0.012 -0.263 ----- -3.664 -1.536 -0.946 RESID 37 (R): 0.882 -0.429 ----- -1.015 -1.602 0.370 RESID 38 (S): -0.353 -0.425 ----- 0.738 1.874 -0.008 RESID 39 (Q): 0.297 0.118 ----- -2.205 -2.775 0.350 RESID 40 (I): 1.638 0.228 ----- -2.260 -1.402 0.449 RESID 41 (A): 1.929 -0.353 ----- -0.495 -2.855 0.676 RESID 42 (H): -1.101 -0.799 ----- -2.971 -5.543 0.446 RESID 43 (A): 0.241 -0.215 ----- -1.416 -3.981 0.395 RESID 44 (L): -5.320 0.296 ----- -4.234 -2.603 0.178 RESID 45 (K): 1.215 -0.326 ----- -1.321 -6.547 -0.198 RESID 46 (L): -1.523 0.553 ----- -4.756 2.547 0.577 RESID 47 (S): 1.846 0.198 ----- -2.371 -1.944 1.075 RESID 48 (E): -6.253 -0.255 ----- -1.213 -2.604 0.176 RESID 49 (V): -0.856 0.088 ----- -1.629 -2.250 0.050 RESID 50 (Q): 2.276 0.105 ----- -0.096 -1.959 0.012 RESID 51 (V): -3.391 0.299 ----- -1.638 -1.634 -0.302 RESID 52 (K): 1.031 -0.269 ----- -1.980 -1.781 0.409 RESID 53 (I): 2.057 -0.575 ----- -1.369 -3.403 1.220 RESID 54 (W): 0.124 0.577 ----- -1.587 -2.820 0.712 RESID 55 (F): 1.378 -0.132 ----- 0.358 -0.960 1.923 RESID 56 (Q): -0.054 0.034 ----- -1.745 -2.889 -0.335 RESID 57 (N): 0.171 0.290 ----- -0.099 -2.378 0.975 RESID 58 (R): 6.420 -0.189 ----- -3.234 -4.255 1.421 RESID 59 (R): 2.934 ----- ----- ----- -0.630 1.105 RESID 60 (A): 1.928 -0.081 ----- 0.429 -3.812 0.176 RESID 61 (K): -0.963 0.186 ----- -2.510 -1.467 0.564 RESID 62 (W): 2.932 0.067 ----- -2.439 -1.596 0.339 RESID 63 (K): -3.535 -0.435 ----- -2.514 -1.843 0.694 RESID 64 (R): -0.121 -0.004 ----- -2.080 -1.629 -0.426 RESID 65 (I): -0.573 0.102 ----- -4.142 -2.707 -0.178 RESID 66 (K): 0.905 -0.153 ----- -0.951 -1.666 0.011 RESID 67 (A): 0.609 -0.283 ----- -0.777 -4.334 0.268 RESID 68 (G): -4.142 ----- ----- -2.277 ----- -0.539 RESID 69 (N): -0.997 -0.168 ----- -1.913 -4.654 -0.170 RESID 70 (V): 0.755 -0.453 ----- -1.925 -2.762 -0.864 DATA CS_STAT_INFO N RMS: 3.088 ppm Count: 66 Average Difference: -0.367 +/- 3.089 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 64 Average Difference: 0.069 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.347 ppm Count: 67 Average Difference: 1.850 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 3.052 ppm Count: 64 Average Difference: 1.865 +/- 2.434 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 66 Average Difference: -0.300 +/- 0.617 ppm