For BMRB entry 18478: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.260 4.828 RESID 3 (G): CA 45.330 45.330 42.794 2.536 RESID 4 (S): N 115.847 115.847 114.153 1.694 RESID 4 (S): HA 4.480 4.480 4.839 -0.359 RESID 4 (S): C 177.991 177.991 172.346 5.645 RESID 4 (S): CA 58.742 58.742 58.364 0.378 RESID 4 (S): CB 63.820 63.820 65.418 -1.599 RESID 4 (S): H 8.207 8.207 7.955 0.252 RESID 5 (M): N 125.867 125.867 122.154 3.713 RESID 5 (M): HA 4.580 4.580 4.596 -0.016 RESID 5 (M): C 174.825 174.825 176.319 -1.494 RESID 5 (M): CA 54.733 54.733 54.247 0.486 RESID 5 (M): CB 33.527 33.527 35.272 -1.745 RESID 5 (M): H 8.148 8.148 8.734 -0.586 RESID 6 (T): N 115.828 115.828 115.965 -0.137 RESID 6 (T): HA 3.903 3.903 4.487 -0.584 RESID 6 (T): C 176.930 176.930 173.015 3.915 RESID 6 (T): CA 63.034 63.034 61.017 2.017 RESID 6 (T): CB 69.308 69.308 68.633 0.674 RESID 6 (T): H 8.408 8.408 8.539 -0.131 RESID 7 (R): HA 4.276 4.276 4.282 -0.006 RESID 7 (R): C 176.546 176.546 176.293 0.253 RESID 7 (R): CA 55.813 55.813 56.354 -0.541 RESID 7 (R): CB 30.556 30.556 30.636 -0.080 RESID 8 (D): N 121.762 121.762 125.170 -3.408 RESID 8 (D): HA 4.537 4.537 4.195 0.342 RESID 8 (D): C 177.750 177.750 175.122 2.628 RESID 8 (D): CA 54.117 54.117 54.880 -0.763 RESID 8 (D): H 8.066 8.066 8.464 -0.398 RESID 9 (F): N 119.991 119.991 119.429 0.562 RESID 9 (F): HA 4.734 4.734 5.078 -0.344 RESID 9 (F): C 176.838 176.838 175.399 1.439 RESID 9 (F): CA 58.303 58.303 57.574 0.729 RESID 9 (F): CB 41.594 41.594 40.941 0.653 RESID 9 (F): H 8.103 8.103 7.627 0.476 RESID 10 (K): N 122.957 122.957 124.320 -1.363 RESID 10 (K): CA 53.167 53.167 55.949 -2.782 RESID 10 (K): CB 33.495 33.495 32.136 1.359 RESID 10 (K): H 9.087 9.087 8.830 0.257 RESID 11 (P): HA 3.903 3.903 5.009 -1.106 RESID 11 (P): C 173.988 173.988 174.720 -0.732 RESID 11 (P): CA 63.874 63.874 61.234 2.640 RESID 11 (P): CB 31.623 31.623 35.043 -3.420 RESID 12 (G): N 115.413 115.413 111.527 3.886 RESID 12 (G): C 176.966 176.966 172.632 4.334 RESID 12 (G): CA 44.651 44.651 42.087 2.564 RESID 12 (G): H 9.667 9.667 9.079 0.588 RESID 13 (D): N 122.208 122.208 128.071 -5.863 RESID 13 (D): HA 4.601 4.601 4.783 -0.182 RESID 13 (D): C 176.244 176.244 174.624 1.620 RESID 13 (D): CA 55.870 55.870 52.060 3.810 RESID 13 (D): CB 40.794 40.794 43.046 -2.252 RESID 13 (D): H 8.303 8.303 8.501 -0.198 RESID 14 (L): N 121.306 121.306 126.135 -4.829 RESID 14 (L): HA 4.982 4.982 4.662 0.320 RESID 14 (L): C 173.461 173.461 175.832 -2.371 RESID 14 (L): CA 54.516 54.516 53.492 1.024 RESID 14 (L): CB 40.999 40.999 42.241 -1.242 RESID 14 (L): H 8.618 8.618 7.994 0.624 RESID 15 (I): N 118.806 118.806 125.325 -6.519 RESID 15 (I): HA 5.356 5.356 4.200 1.156 RESID 15 (I): C 175.982 175.982 176.124 -0.142 RESID 15 (I): CA 60.481 60.481 60.251 0.230 RESID 15 (I): CB 44.142 44.142 39.477 4.665 RESID 15 (I): H 8.864 8.864 8.625 0.239 RESID 16 (F): N 112.472 112.472 125.929 -13.457 RESID 16 (F): HA 5.306 5.306 4.238 1.068 RESID 16 (F): C 176.239 176.239 176.163 0.076 RESID 16 (F): CA 58.603 58.603 59.682 -1.079 RESID 16 (F): CB 43.305 43.305 38.556 4.749 RESID 16 (F): H 9.411 9.411 8.880 0.531 RESID 17 (A): N 123.889 123.889 126.030 -2.141 RESID 17 (A): HA 5.348 5.348 3.805 1.543 RESID 17 (A): C 174.426 174.426 176.757 -2.331 RESID 17 (A): CA 50.062 50.062 51.659 -1.597 RESID 17 (A): H 9.658 9.658 8.470 1.188 RESID 18 (K): N 127.760 127.760 121.926 5.834 RESID 18 (K): HA 4.697 4.697 4.703 -0.006 RESID 18 (K): C 178.554 178.554 174.840 3.714 RESID 18 (K): CA 53.893 53.893 52.504 1.389 RESID 18 (K): CB 35.291 35.291 32.579 2.712 RESID 18 (K): H 9.421 9.421 7.794 1.627 RESID 19 (M): HA 4.656 4.656 4.620 0.036 RESID 19 (M): C 175.741 175.741 174.777 0.964 RESID 19 (M): CA 53.916 53.916 54.719 -0.804 RESID 19 (M): CB 35.799 35.799 33.535 2.264 RESID 20 (K): N 124.062 124.062 117.866 6.196 RESID 20 (K): CA 58.585 58.585 56.143 2.442 RESID 20 (K): CB 31.978 31.978 33.028 -1.050 RESID 20 (K): H 8.645 8.645 8.052 0.593 RESID 21 (G): C 176.205 176.205 172.192 4.013 RESID 21 (G): CA 45.142 45.142 41.739 3.403 RESID 22 (Y): HA 4.573 4.573 4.680 -0.107 RESID 22 (Y): CA 55.748 55.748 57.865 -2.117 RESID 22 (Y): CB 41.331 41.331 37.977 3.354 RESID 23 (P): HA 4.759 4.759 4.916 -0.157 RESID 23 (P): C 174.587 174.587 175.230 -0.643 RESID 23 (P): CA 62.072 62.072 61.251 0.821 RESID 23 (P): CB 31.077 31.077 34.963 -3.886 RESID 24 (H): N 119.190 119.190 114.647 4.543 RESID 24 (H): HA 3.983 3.983 5.592 -1.609 RESID 24 (H): C 175.555 175.555 173.873 1.682 RESID 24 (H): CA 60.973 60.973 54.275 6.698 RESID 24 (H): CB 30.689 30.689 32.868 -2.179 RESID 24 (H): H 8.158 8.158 8.407 -0.249 RESID 25 (W): N 127.435 127.435 122.214 5.221 RESID 25 (W): HA 3.760 3.760 5.388 -1.628 RESID 25 (W): CA 55.890 55.890 57.034 -1.144 RESID 25 (W): CB 32.879 32.879 30.126 2.753 RESID 25 (W): H 9.211 9.211 8.714 0.497 RESID 26 (P): HA 4.217 4.217 4.623 -0.406 RESID 26 (P): C 176.279 176.279 176.280 -0.001 RESID 26 (P): CA 63.140 63.140 61.720 1.420 RESID 26 (P): CB 32.171 32.171 34.666 -2.495 RESID 27 (A): N 130.162 130.162 123.343 6.819 RESID 27 (A): HA 4.981 4.981 4.314 0.667 RESID 27 (A): C 177.227 177.227 177.408 -0.181 RESID 27 (A): CA 52.574 52.574 51.064 1.510 RESID 27 (A): CB 23.239 23.239 20.005 3.234 RESID 27 (A): H 9.394 9.394 8.147 1.247 RESID 28 (R): N 117.381 117.381 115.222 2.159 RESID 28 (R): HA 5.421 5.421 4.427 0.994 RESID 28 (R): C 176.465 176.465 175.249 1.216 RESID 28 (R): CA 53.662 53.662 55.058 -1.396 RESID 28 (R): CB 35.058 35.058 29.543 5.515 RESID 28 (R): H 8.806 8.806 8.437 0.369 RESID 29 (V): HA 4.109 4.109 4.219 -0.110 RESID 29 (V): C 175.996 175.996 174.409 1.587 RESID 29 (V): CA 62.810 62.810 61.681 1.129 RESID 29 (V): CB 31.108 31.108 32.751 -1.643 RESID 30 (D): N 133.830 133.830 119.631 14.199 RESID 30 (D): HA 5.198 5.198 4.628 0.570 RESID 30 (D): C 176.207 176.207 176.558 -0.351 RESID 30 (D): CA 53.007 53.007 53.994 -0.987 RESID 30 (D): CB 44.130 44.130 40.987 3.143 RESID 30 (D): H 8.892 8.892 8.383 0.509 RESID 31 (E): N 115.905 115.905 123.643 -7.738 RESID 31 (E): HA 4.409 4.409 3.973 0.436 RESID 31 (E): C 175.192 175.192 176.121 -0.929 RESID 31 (E): CA 55.389 55.389 56.108 -0.719 RESID 31 (E): H 7.966 7.966 8.973 -1.007 RESID 32 (V): N 122.794 122.794 118.270 4.524 RESID 32 (V): HA 4.303 4.303 3.876 0.427 RESID 32 (V): CA 60.408 60.408 62.609 -2.201 RESID 32 (V): CB 32.333 32.333 31.248 1.085 RESID 32 (V): H 8.702 8.702 8.145 0.557 RESID 33 (P): HA 4.572 4.572 4.290 0.282 RESID 33 (P): C 175.366 175.366 177.102 -1.736 RESID 33 (P): CA 63.702 63.702 64.967 -1.265 RESID 33 (P): CB 32.736 32.736 31.951 0.785 RESID 34 (D): N 119.187 119.187 119.200 -0.013 RESID 34 (D): HA 4.679 4.679 4.890 -0.211 RESID 34 (D): C 175.713 175.713 173.928 1.785 RESID 34 (D): CA 53.013 53.013 52.552 0.461 RESID 34 (D): CB 40.850 40.850 41.050 -0.201 RESID 34 (D): H 8.686 8.686 7.971 0.715 RESID 35 (G): C 177.458 177.458 173.047 4.411 RESID 35 (G): CA 45.507 45.507 43.669 1.837 RESID 36 (A): HA 4.404 4.404 4.175 0.229 RESID 36 (A): CA 52.010 52.010 51.699 0.311 RESID 36 (A): CB 19.909 19.909 19.587 0.322 RESID 37 (V): N 119.594 119.594 121.564 -1.970 RESID 37 (V): HA 3.932 3.932 4.165 -0.233 RESID 37 (V): C 175.966 175.966 176.568 -0.602 RESID 37 (V): CA 62.810 62.810 63.763 -0.953 RESID 37 (V): CB 32.267 32.267 32.727 -0.460 RESID 37 (V): H 8.037 8.037 8.359 -0.322 RESID 38 (K): N 125.676 125.676 119.539 6.137 RESID 38 (K): C 173.865 173.865 174.617 -0.752 RESID 38 (K): CA 54.278 54.278 56.446 -2.168 RESID 38 (K): CB 31.740 31.740 33.532 -1.792 RESID 38 (K): H 8.292 8.292 8.405 -0.113 RESID 40 (P): HA 4.387 4.387 5.288 -0.901 RESID 40 (P): C 175.535 175.535 175.443 0.092 RESID 40 (P): CA 62.330 62.330 59.314 3.016 RESID 40 (P): CB 32.086 32.086 32.340 -0.254 RESID 41 (T): HA 4.027 4.027 4.522 -0.495 RESID 41 (T): C 176.795 176.795 173.232 3.563 RESID 41 (T): CA 63.693 63.693 62.227 1.466 RESID 41 (T): CB 69.370 69.370 69.054 0.316 RESID 42 (N): N 118.513 118.513 122.201 -3.688 RESID 42 (N): HA 4.530 4.530 5.306 -0.776 RESID 42 (N): C 177.230 177.230 175.012 2.218 RESID 42 (N): CA 56.373 56.373 50.445 5.928 RESID 42 (N): CB 37.618 37.618 38.087 -0.469 RESID 42 (N): H 8.752 8.752 8.756 -0.004 RESID 43 (K): N 115.898 115.898 128.953 -13.055 RESID 43 (K): HA 4.710 4.710 4.726 -0.016 RESID 43 (K): C 177.032 177.032 175.623 1.409 RESID 43 (K): CA 54.957 54.957 54.483 0.474 RESID 43 (K): CB 36.600 36.600 32.827 3.773 RESID 43 (K): H 7.723 7.723 8.679 -0.956 RESID 44 (L): N 121.006 121.006 129.277 -8.271 RESID 44 (L): HA 5.000 5.000 4.231 0.769 RESID 44 (L): CA 51.842 51.842 55.184 -3.342 RESID 44 (L): CB 44.418 44.418 42.025 2.393 RESID 44 (L): H 9.063 9.063 8.667 0.396 RESID 45 (P): HA 4.392 4.392 4.387 0.005 RESID 45 (P): C 177.051 177.051 178.598 -1.547 RESID 45 (P): CA 62.000 62.000 65.262 -3.262 RESID 45 (P): CB 30.737 30.737 32.545 -1.808 RESID 46 (I): N 125.996 125.996 124.257 1.739 RESID 46 (I): HA 4.564 4.564 3.909 0.655 RESID 46 (I): C 176.985 176.985 176.121 0.864 RESID 46 (I): CA 57.051 57.051 62.809 -5.758 RESID 46 (I): H 8.908 8.908 8.522 0.386 RESID 47 (F): N 128.276 128.276 118.766 9.510 RESID 47 (F): HA 4.827 4.827 4.041 0.786 RESID 47 (F): C 177.835 177.835 175.978 1.857 RESID 47 (F): CA 56.099 56.099 58.447 -2.348 RESID 47 (F): CB 41.217 41.217 39.799 1.418 RESID 47 (F): H 8.739 8.739 7.222 1.517 RESID 48 (F): N 125.953 125.953 116.388 9.565 RESID 48 (F): HA 4.251 4.251 3.663 0.588 RESID 48 (F): C 175.869 175.869 174.525 1.344 RESID 48 (F): CA 56.744 56.744 58.777 -2.033 RESID 48 (F): CB 38.835 38.835 36.269 2.566 RESID 48 (F): H 8.545 8.545 7.536 1.009 RESID 49 (F): N 122.197 122.197 118.509 3.688 RESID 49 (F): HA 4.400 4.400 4.591 -0.191 RESID 49 (F): C 174.016 174.016 175.158 -1.142 RESID 49 (F): CA 59.916 59.916 56.418 3.498 RESID 49 (F): CB 39.799 39.799 40.001 -0.202 RESID 49 (F): H 8.619 8.619 7.489 1.130 RESID 50 (G): N 114.083 114.083 107.270 6.813 RESID 50 (G): C 175.636 175.636 173.485 2.151 RESID 50 (G): CA 46.718 46.718 44.208 2.510 RESID 50 (G): H 10.329 10.329 8.234 2.095 RESID 51 (T): N 111.210 111.210 118.093 -6.883 RESID 51 (T): HA 3.980 3.980 4.625 -0.645 RESID 51 (T): C 175.588 175.588 172.379 3.209 RESID 51 (T): CA 62.223 62.223 61.366 0.857 RESID 51 (T): CB 68.346 68.346 72.143 -3.797 RESID 51 (T): H 7.882 7.882 8.318 -0.436 RESID 52 (H): N 115.544 115.544 120.143 -4.599 RESID 52 (H): HA 3.712 3.712 5.429 -1.717 RESID 52 (H): C 177.717 177.717 175.238 2.479 RESID 52 (H): CA 54.860 54.860 54.483 0.377 RESID 52 (H): CB 26.388 26.388 30.038 -3.650 RESID 52 (H): H 7.791 7.791 8.584 -0.793 RESID 53 (E): N 117.517 117.517 123.504 -5.987 RESID 53 (E): HA 4.298 4.298 4.794 -0.496 RESID 53 (E): C 176.958 176.958 176.796 0.162 RESID 53 (E): CA 55.403 55.403 55.091 0.312 RESID 53 (E): CB 31.588 31.588 33.070 -1.482 RESID 53 (E): H 6.795 6.795 8.293 -1.498 RESID 54 (T): N 111.182 111.182 116.856 -5.674 RESID 54 (T): HA 5.648 5.648 4.311 1.337 RESID 54 (T): C 177.234 177.234 174.316 2.918 RESID 54 (T): CA 59.894 59.894 61.221 -1.327 RESID 54 (T): H 8.139 8.139 8.728 -0.589 RESID 55 (A): HA 4.403 4.403 4.130 0.274 RESID 55 (A): C 176.601 176.601 177.838 -1.237 RESID 55 (A): CA 51.079 51.079 52.989 -1.911 RESID 55 (A): CB 23.285 23.285 19.067 4.218 RESID 56 (F): N 118.058 118.058 113.122 4.936 RESID 56 (F): HA 5.678 5.678 4.570 1.108 RESID 56 (F): C 175.962 175.962 175.322 0.640 RESID 56 (F): CA 56.008 56.008 58.919 -2.911 RESID 56 (F): CB 39.995 39.995 37.798 2.197 RESID 56 (F): H 8.523 8.523 8.207 0.316 RESID 57 (L): N 123.344 123.344 120.056 3.288 RESID 57 (L): HA 4.929 4.929 4.674 0.255 RESID 57 (L): C 175.584 175.584 175.079 0.505 RESID 57 (L): CA 53.463 53.463 54.867 -1.404 RESID 57 (L): CB 46.545 46.545 43.991 2.554 RESID 57 (L): H 8.579 8.579 7.750 0.829 RESID 58 (G): N 108.499 108.499 107.196 1.303 RESID 58 (G): CA 43.755 43.755 44.847 -1.092 RESID 58 (G): H 9.318 9.318 7.222 2.096 RESID 59 (P): HA 4.048 4.048 4.908 -0.860 RESID 59 (P): C 173.763 173.763 174.679 -0.916 RESID 59 (P): CA 64.770 64.770 60.437 4.333 RESID 59 (P): CB 31.889 31.889 35.647 -3.758 RESID 60 (K): HA 4.191 4.191 4.567 -0.376 RESID 60 (K): C 174.842 174.842 176.567 -1.725 RESID 60 (K): CA 57.875 57.875 56.074 1.801 RESID 60 (K): CB 31.576 31.576 32.753 -1.177 RESID 61 (D): N 117.768 117.768 123.845 -6.077 RESID 61 (D): HA 4.973 4.973 4.349 0.624 RESID 61 (D): C 178.178 178.178 176.844 1.334 RESID 61 (D): CA 54.687 54.687 56.059 -1.372 RESID 61 (D): CB 43.555 43.555 39.490 4.065 RESID 61 (D): H 7.722 7.722 8.800 -1.078 RESID 62 (I): N 114.244 114.244 121.094 -6.850 RESID 62 (I): HA 4.891 4.891 3.441 1.450 RESID 62 (I): C 178.027 178.027 177.514 0.513 RESID 62 (I): CA 59.994 59.994 63.191 -3.197 RESID 62 (I): CB 40.652 40.652 36.787 3.865 RESID 62 (I): H 6.784 6.784 7.746 -0.962 RESID 63 (F): N 119.819 119.819 119.866 -0.047 RESID 63 (F): HA 5.214 5.214 4.164 1.050 RESID 63 (F): CA 54.735 54.735 60.114 -5.379 RESID 63 (F): CB 42.122 42.122 38.954 3.168 RESID 63 (F): H 8.734 8.734 7.606 1.128 RESID 64 (P): HA 4.771 4.771 4.253 0.518 RESID 64 (P): C 174.036 174.036 178.587 -4.551 RESID 64 (P): CA 64.474 64.474 64.526 -0.052 RESID 64 (P): CB 32.662 32.662 33.464 -0.802 RESID 65 (Y): N 124.335 124.335 121.689 2.646 RESID 65 (Y): HA 4.530 4.530 4.324 0.206 RESID 65 (Y): C 173.944 173.944 177.404 -3.460 RESID 65 (Y): CA 61.205 61.205 61.078 0.127 RESID 65 (Y): CB 38.844 38.844 38.311 0.533 RESID 65 (Y): H 8.359 8.359 7.966 0.393 RESID 66 (S): N 114.836 114.836 112.096 2.740 RESID 66 (S): HA 3.505 3.505 4.363 -0.858 RESID 66 (S): C 173.697 173.697 175.415 -1.718 RESID 66 (S): CA 63.078 63.078 59.679 3.399 RESID 66 (S): CB 62.223 62.223 63.029 -0.806 RESID 66 (S): H 8.974 8.974 7.705 1.269 RESID 67 (E): N 118.013 118.013 118.699 -0.686 RESID 67 (E): HA 4.210 4.210 4.157 0.053 RESID 67 (E): C 174.961 174.961 177.470 -2.509 RESID 67 (E): CA 58.330 58.330 57.947 0.383 RESID 67 (E): CB 30.205 30.205 31.017 -0.812 RESID 67 (E): H 8.817 8.817 7.853 0.964 RESID 68 (N): N 113.942 113.942 112.221 1.721 RESID 68 (N): HA 5.015 5.015 5.018 -0.003 RESID 68 (N): C 176.626 176.626 176.512 0.114 RESID 68 (N): CA 53.768 53.768 51.725 2.042 RESID 68 (N): CB 41.948 41.948 39.588 2.360 RESID 68 (N): H 7.448 7.448 7.713 -0.265 RESID 69 (K): N 124.584 124.584 121.296 3.288 RESID 69 (K): HA 3.794 3.794 3.886 -0.092 RESID 69 (K): C 173.330 173.330 174.775 -1.445 RESID 69 (K): CA 61.225 61.225 57.433 3.792 RESID 69 (K): H 7.592 7.592 8.685 -1.093 RESID 70 (E): N 118.408 118.408 117.693 0.715 RESID 70 (E): HA 4.005 4.005 4.828 -0.823 RESID 70 (E): C 174.588 174.588 173.747 0.841 RESID 70 (E): CA 58.695 58.695 52.971 5.724 RESID 70 (E): CB 28.928 28.928 30.921 -1.993 RESID 70 (E): H 8.478 8.478 7.867 0.611 RESID 71 (K): HA 3.847 3.847 4.346 -0.499 RESID 71 (K): C 173.420 173.420 175.333 -1.913 RESID 71 (K): CA 58.718 58.718 55.569 3.149 RESID 71 (K): CB 32.964 32.964 33.963 -0.999 RESID 72 (Y): N 112.358 112.358 123.052 -10.694 RESID 72 (Y): HA 4.790 4.790 4.266 0.524 RESID 72 (Y): C 174.442 174.442 175.952 -1.510 RESID 72 (Y): CA 55.287 55.287 59.153 -3.866 RESID 72 (Y): CB 37.244 37.244 38.967 -1.723 RESID 72 (Y): H 7.341 7.341 8.307 -0.966 RESID 73 (G): N 110.612 110.612 108.537 2.075 RESID 73 (G): C 177.982 177.982 173.518 4.464 RESID 73 (G): CA 46.623 46.623 44.119 2.504 RESID 73 (G): H 8.076 8.076 8.126 -0.050 RESID 74 (K): N 121.009 121.009 120.415 0.594 RESID 74 (K): CA 53.465 53.465 54.038 -0.573 RESID 74 (K): CB 32.440 32.440 33.606 -1.166 RESID 74 (K): H 7.411 7.411 7.841 -0.430 RESID 75 (P): HA 4.452 4.452 4.396 0.056 RESID 75 (P): C 174.959 174.959 178.276 -3.317 RESID 75 (P): CA 62.861 62.861 64.270 -1.409 RESID 75 (P): CB 32.407 32.407 31.892 0.515 RESID 76 (N): N 121.045 121.045 119.718 1.327 RESID 76 (N): HA 4.445 4.445 4.406 0.039 RESID 76 (N): C 174.145 174.145 175.273 -1.128 RESID 76 (N): CA 55.701 55.701 52.978 2.723 RESID 76 (N): H 8.474 8.474 8.911 -0.437 RESID 77 (K): N 111.466 111.466 121.703 -10.237 RESID 77 (K): HA 4.369 4.369 4.168 0.201 RESID 77 (K): C 173.881 173.881 176.141 -2.260 RESID 77 (K): CA 55.995 55.995 56.259 -0.264 RESID 77 (K): CB 32.538 32.538 32.191 0.347 RESID 77 (K): H 8.543 8.543 7.949 0.594 RESID 78 (R): N 122.233 122.233 120.550 1.683 RESID 78 (R): HA 4.286 4.286 4.018 0.268 RESID 78 (R): C 173.652 173.652 174.799 -1.147 RESID 78 (R): CA 55.780 55.780 57.488 -1.708 RESID 78 (R): CB 29.554 29.554 29.304 0.250 RESID 78 (R): H 8.864 8.864 8.536 0.328 RESID 79 (K): N 128.197 128.197 119.596 8.601 RESID 79 (K): HA 4.221 4.221 4.481 -0.260 RESID 79 (K): C 174.336 174.336 175.538 -1.202 RESID 79 (K): CA 58.986 58.986 55.936 3.050 RESID 79 (K): CB 32.072 32.072 32.815 -0.743 RESID 79 (K): H 8.927 8.927 7.982 0.945 RESID 80 (G): N 114.730 114.730 110.088 4.642 RESID 80 (G): C 176.536 176.536 174.490 2.046 RESID 80 (G): CA 45.992 45.992 45.251 0.741 RESID 80 (G): H 8.943 8.943 8.414 0.529 RESID 81 (F): N 123.770 123.770 118.032 5.738 RESID 81 (F): HA 3.336 3.336 4.272 -0.936 RESID 81 (F): C 174.037 174.037 176.187 -2.150 RESID 81 (F): CA 63.094 63.094 59.117 3.977 RESID 81 (F): CB 39.823 39.823 39.070 0.753 RESID 81 (F): H 8.281 8.281 7.926 0.355 RESID 82 (N): N 119.812 119.812 117.132 2.680 RESID 82 (N): HA 4.458 4.458 4.342 0.116 RESID 82 (N): C 171.290 171.290 176.491 -5.201 RESID 82 (N): CA 56.060 56.060 56.298 -0.238 RESID 82 (N): CB 36.390 36.390 38.624 -2.235 RESID 82 (N): H 9.145 9.145 8.322 0.823 RESID 83 (E): N 124.411 124.411 118.185 6.226 RESID 83 (E): HA 4.186 4.186 3.959 0.227 RESID 83 (E): C 172.222 172.222 178.558 -6.336 RESID 83 (E): CA 60.922 60.922 59.175 1.748 RESID 83 (E): CB 28.132 28.132 29.605 -1.473 RESID 83 (E): H 9.560 9.560 7.866 1.694 RESID 84 (G): N 111.388 111.388 106.340 5.048 RESID 84 (G): C 176.445 176.445 174.797 1.648 RESID 84 (G): CA 46.727 46.727 46.684 0.043 RESID 84 (G): H 8.364 8.364 7.308 1.056 RESID 85 (L): N 121.153 121.153 120.767 0.386 RESID 85 (L): HA 4.236 4.236 4.277 -0.041 RESID 85 (L): C 172.285 172.285 177.791 -5.506 RESID 85 (L): CA 56.795 56.795 56.452 0.343 RESID 85 (L): CB 41.113 41.113 42.856 -1.743 RESID 85 (L): H 8.294 8.294 7.469 0.825 RESID 86 (W): N 118.898 118.898 119.336 -0.438 RESID 86 (W): HA 4.161 4.161 4.320 -0.159 RESID 86 (W): C 171.741 171.741 176.306 -4.565 RESID 86 (W): CA 62.153 62.153 58.467 3.686 RESID 86 (W): CB 28.424 28.424 29.786 -1.362 RESID 86 (W): H 7.783 7.783 7.480 0.303 RESID 87 (E): N 120.718 120.718 119.339 1.379 RESID 87 (E): HA 3.416 3.416 4.701 -1.285 RESID 87 (E): C 172.957 172.957 175.027 -2.070 RESID 87 (E): CA 60.122 60.122 53.274 6.848 RESID 87 (E): CB 31.021 31.021 30.365 0.656 RESID 87 (E): H 8.779 8.779 7.528 1.251 RESID 88 (I): HA 2.478 2.478 4.277 -1.799 RESID 88 (I): C 177.873 177.873 177.368 0.505 RESID 88 (I): CA 65.248 65.248 62.380 2.868 RESID 88 (I): CB 37.327 37.327 38.598 -1.271 RESID 89 (D): N 114.411 114.411 118.715 -4.304 RESID 89 (D): HA 4.589 4.589 4.495 0.094 RESID 89 (D): C 174.207 174.207 177.422 -3.215 RESID 89 (D): CA 54.740 54.740 56.231 -1.491 RESID 89 (D): CB 42.473 42.473 40.140 2.333 RESID 89 (D): H 5.911 5.911 7.913 -2.002 RESID 90 (N): N 114.358 114.358 111.414 2.944 RESID 90 (N): HA 4.420 4.420 4.539 -0.119 RESID 90 (N): C 176.991 176.991 177.721 -0.730 RESID 90 (N): CA 54.855 54.855 56.368 -1.513 RESID 90 (N): CB 40.582 40.582 38.140 2.442 RESID 90 (N): H 7.480 7.480 7.710 -0.230 RESID 91 (N): N 119.185 119.185 115.521 3.664 RESID 91 (N): HA 5.006 5.006 4.944 0.062 RESID 91 (N): CA 51.624 51.624 54.056 -2.432 RESID 91 (N): CB 38.752 38.752 38.671 0.081 RESID 91 (N): H 9.238 9.238 7.787 1.451 RESID 92 (P): HA 4.296 4.296 4.179 0.117 RESID 92 (P): C 173.690 173.690 175.974 -2.284 RESID 92 (P): CA 64.714 64.714 63.547 1.167 RESID 92 (P): CB 31.781 31.781 32.268 -0.487 N HA C CA CB H RESID 4 (S): 1.694 -0.359 5.645 0.378 -1.599 0.252 RESID 5 (M): 3.713 -0.016 -1.494 0.486 -1.745 -0.586 RESID 6 (T): -0.137 -0.584 3.915 2.017 0.674 -0.131 RESID 7 (R): ----- -0.006 0.253 -0.541 -0.080 ----- RESID 8 (D): -3.408 0.342 2.628 -0.763 ----- -0.398 RESID 9 (F): 0.562 -0.344 1.439 0.729 0.653 0.476 RESID 10 (K): -1.363 ----- ----- -2.782 1.359 0.257 RESID 11 (P): ----- -1.106 -0.732 2.640 -3.420 ----- RESID 12 (G): 3.886 ----- 4.334 2.564 ----- 0.588 RESID 13 (D): -5.863 -0.182 1.620 3.810 -2.252 -0.198 RESID 14 (L): -4.829 0.320 -2.371 1.024 -1.242 0.624 RESID 15 (I): -6.519 1.156 -0.142 0.230 4.665 0.239 RESID 16 (F): -13.457 1.068 0.076 -1.079 4.749 0.531 RESID 17 (A): -2.141 1.543 -2.331 -1.597 ----- 1.188 RESID 18 (K): 5.834 -0.006 3.714 1.389 2.712 1.627 RESID 19 (M): ----- 0.036 0.964 -0.804 2.264 ----- RESID 20 (K): 6.196 ----- ----- 2.442 -1.050 0.593 RESID 21 (G): ----- ----- 4.013 3.403 ----- ----- RESID 22 (Y): ----- -0.107 ----- -2.117 3.354 ----- RESID 23 (P): ----- -0.157 -0.643 0.821 -3.886 ----- RESID 24 (H): 4.543 -1.609 1.682 6.698 -2.179 -0.249 RESID 25 (W): 5.221 -1.628 ----- -1.144 2.753 0.497 RESID 26 (P): ----- -0.406 -0.001 1.420 -2.495 ----- RESID 27 (A): 6.819 0.667 -0.181 1.510 3.234 1.247 RESID 28 (R): 2.159 0.994 1.216 -1.396 5.515 0.369 RESID 29 (V): ----- -0.110 1.587 1.129 -1.643 ----- RESID 30 (D): 14.199 0.570 -0.351 -0.987 3.143 0.509 RESID 31 (E): -7.738 0.436 -0.929 -0.719 ----- -1.007 RESID 32 (V): 4.524 0.427 ----- -2.201 1.085 0.557 RESID 33 (P): ----- 0.282 -1.736 -1.265 0.785 ----- RESID 34 (D): -0.013 -0.211 1.785 0.461 -0.201 0.715 RESID 35 (G): ----- ----- 4.411 1.837 ----- ----- RESID 36 (A): ----- 0.229 ----- 0.311 0.322 ----- RESID 37 (V): -1.970 -0.233 -0.602 -0.953 -0.460 -0.322 RESID 38 (K): 6.137 ----- -0.752 -2.168 -1.792 -0.113 RESID 40 (P): ----- -0.901 0.092 3.016 -0.254 ----- RESID 41 (T): ----- -0.495 3.563 1.466 0.316 ----- RESID 42 (N): -3.688 -0.776 2.218 5.928 -0.469 -0.004 RESID 43 (K): -13.055 -0.016 1.409 0.474 3.773 -0.956 RESID 44 (L): -8.271 0.769 ----- -3.342 2.393 0.396 RESID 45 (P): ----- 0.005 -1.547 -3.262 -1.808 ----- RESID 46 (I): 1.739 0.655 0.864 -5.758 ----- 0.386 RESID 47 (F): 9.510 0.786 1.857 -2.348 1.418 1.517 RESID 48 (F): 9.565 0.588 1.344 -2.033 2.566 1.009 RESID 49 (F): 3.688 -0.191 -1.142 3.498 -0.202 1.130 RESID 50 (G): 6.813 ----- 2.151 2.510 ----- 2.095 RESID 51 (T): -6.883 -0.645 3.209 0.857 -3.797 -0.436 RESID 52 (H): -4.599 -1.717 2.479 0.377 -3.650 -0.793 RESID 53 (E): -5.987 -0.496 0.162 0.312 -1.482 -1.498 RESID 54 (T): -5.674 1.337 2.918 -1.327 ----- -0.589 RESID 55 (A): ----- 0.274 -1.237 -1.911 4.218 ----- RESID 56 (F): 4.936 1.108 0.640 -2.911 2.197 0.316 RESID 57 (L): 3.288 0.255 0.505 -1.404 2.554 0.829 RESID 58 (G): 1.303 ----- ----- -1.092 ----- 2.096 RESID 59 (P): ----- -0.860 -0.916 4.333 -3.758 ----- RESID 60 (K): ----- -0.376 -1.725 1.801 -1.177 ----- RESID 61 (D): -6.077 0.624 1.334 -1.372 4.065 -1.078 RESID 62 (I): -6.850 1.450 0.513 -3.197 3.865 -0.962 RESID 63 (F): -0.047 1.050 ----- -5.379 3.168 1.128 RESID 64 (P): ----- 0.518 -4.551 -0.052 -0.802 ----- RESID 65 (Y): 2.646 0.206 -3.460 0.127 0.533 0.393 RESID 66 (S): 2.740 -0.858 -1.718 3.399 -0.806 1.269 RESID 67 (E): -0.686 0.053 -2.509 0.383 -0.812 0.964 RESID 68 (N): 1.721 -0.003 0.114 2.042 2.360 -0.265 RESID 69 (K): 3.288 -0.092 -1.445 3.792 ----- -1.093 RESID 70 (E): 0.715 -0.823 0.841 5.724 -1.993 0.611 RESID 71 (K): ----- -0.499 -1.913 3.149 -0.999 ----- RESID 72 (Y): -10.694 0.524 -1.510 -3.866 -1.723 -0.966 RESID 73 (G): 2.075 ----- 4.464 2.504 ----- -0.050 RESID 74 (K): 0.594 ----- ----- -0.573 -1.166 -0.430 RESID 75 (P): ----- 0.056 -3.317 -1.409 0.515 ----- RESID 76 (N): 1.327 0.039 -1.128 2.723 ----- -0.437 RESID 77 (K): -10.237 0.201 -2.260 -0.264 0.347 0.594 RESID 78 (R): 1.683 0.268 -1.147 -1.708 0.250 0.328 RESID 79 (K): 8.601 -0.260 -1.202 3.050 -0.743 0.945 RESID 80 (G): 4.642 ----- 2.046 0.741 ----- 0.529 RESID 81 (F): 5.738 -0.936 -2.150 3.977 0.753 0.355 RESID 82 (N): 2.680 0.116 -5.201 -0.238 -2.235 0.823 RESID 83 (E): 6.226 0.227 -6.336 1.748 -1.473 1.694 RESID 84 (G): 5.048 ----- 1.648 0.043 ----- 1.056 RESID 85 (L): 0.386 -0.041 -5.506 0.343 -1.743 0.825 RESID 86 (W): -0.438 -0.159 -4.565 3.686 -1.362 0.303 RESID 87 (E): 1.379 -1.285 -2.070 6.848 0.656 1.251 RESID 88 (I): ----- -1.799 0.505 2.868 -1.271 ----- RESID 89 (D): -4.304 0.094 -3.215 -1.491 2.333 -2.002 RESID 90 (N): 2.944 -0.119 -0.730 -1.513 2.442 -0.230 RESID 91 (N): 3.664 0.062 ----- -2.432 0.081 1.451 RESID 92 (P): ----- 0.117 -2.284 1.167 -0.487 ----- DATA CS_STAT_INFO N RMS: 5.616 ppm Count: 66 Average Difference: -0.447 +/- 5.641 ppm DATA CS_STAT_INFO HA RMS: 0.699 ppm Count: 94 Average Difference: 0.030 +/- 0.702 ppm DATA CS_STAT_INFO C RMS: 2.503 ppm Count: 78 Average Difference: -0.025 +/- 2.519 ppm DATA CS_STAT_INFO CA RMS: 2.544 ppm Count: 89 Average Difference: -0.464 +/- 2.516 ppm DATA CS_STAT_INFO CB RMS: 2.285 ppm Count: 73 Average Difference: -0.271 +/- 2.284 ppm DATA CS_STAT_INFO HN RMS: 0.899 ppm Count: 66 Average Difference: -0.300 +/- 0.854 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.416 4.672 RESID 3 (G): CA 45.330 45.330 42.820 2.510 RESID 4 (S): N 115.847 115.847 114.112 1.735 RESID 4 (S): HA 4.480 4.480 4.727 -0.247 RESID 4 (S): C 177.991 177.991 172.057 5.934 RESID 4 (S): CA 58.742 58.742 58.498 0.244 RESID 4 (S): CB 63.820 63.820 64.925 -1.105 RESID 4 (S): H 8.207 8.207 7.709 0.498 RESID 5 (M): N 125.867 125.867 122.183 3.684 RESID 5 (M): HA 4.580 4.580 4.673 -0.093 RESID 5 (M): C 174.825 174.825 176.110 -1.285 RESID 5 (M): CA 54.733 54.733 54.512 0.221 RESID 5 (M): CB 33.527 33.527 35.530 -2.003 RESID 5 (M): H 8.148 8.148 8.764 -0.616 RESID 6 (T): N 115.828 115.828 115.026 0.802 RESID 6 (T): HA 3.903 3.903 4.446 -0.543 RESID 6 (T): C 176.930 176.930 173.311 3.619 RESID 6 (T): CA 63.034 63.034 61.587 1.447 RESID 6 (T): CB 69.308 69.308 68.657 0.651 RESID 6 (T): H 8.408 8.408 8.380 0.028 RESID 7 (R): HA 4.276 4.276 4.255 0.021 RESID 7 (R): C 176.546 176.546 176.260 0.286 RESID 7 (R): CA 55.813 55.813 56.606 -0.793 RESID 7 (R): CB 30.556 30.556 30.383 0.173 RESID 8 (D): N 121.762 121.762 124.584 -2.822 RESID 8 (D): HA 4.537 4.537 4.214 0.323 RESID 8 (D): C 177.750 177.750 175.738 2.012 RESID 8 (D): CA 54.117 54.117 54.633 -0.516 RESID 8 (D): H 8.066 8.066 8.415 -0.349 RESID 9 (F): N 119.991 119.991 119.905 0.086 RESID 9 (F): HA 4.734 4.734 4.699 0.035 RESID 9 (F): C 176.838 176.838 175.139 1.699 RESID 9 (F): CA 58.303 58.303 58.282 0.021 RESID 9 (F): CB 41.594 41.594 40.310 1.284 RESID 9 (F): H 8.103 8.103 7.639 0.464 RESID 10 (K): N 122.957 122.957 124.293 -1.336 RESID 10 (K): CA 53.167 53.167 55.590 -2.423 RESID 10 (K): CB 33.495 33.495 31.814 1.681 RESID 10 (K): H 9.087 9.087 8.659 0.428 RESID 11 (P): HA 3.903 3.903 5.030 -1.127 RESID 11 (P): C 173.988 173.988 174.696 -0.708 RESID 11 (P): CA 63.874 63.874 61.116 2.758 RESID 11 (P): CB 31.623 31.623 35.207 -3.584 RESID 12 (G): N 115.413 115.413 111.162 4.251 RESID 12 (G): C 176.966 176.966 172.627 4.339 RESID 12 (G): CA 44.651 44.651 42.109 2.542 RESID 12 (G): H 9.667 9.667 8.996 0.671 RESID 13 (D): N 122.208 122.208 128.834 -6.626 RESID 13 (D): HA 4.601 4.601 4.756 -0.155 RESID 13 (D): C 176.244 176.244 174.460 1.784 RESID 13 (D): CA 55.870 55.870 52.135 3.735 RESID 13 (D): CB 40.794 40.794 42.407 -1.613 RESID 13 (D): H 8.303 8.303 8.506 -0.203 RESID 14 (L): N 121.306 121.306 126.552 -5.246 RESID 14 (L): HA 4.982 4.982 4.584 0.398 RESID 14 (L): C 173.461 173.461 176.143 -2.682 RESID 14 (L): CA 54.516 54.516 53.523 0.993 RESID 14 (L): CB 40.999 40.999 41.895 -0.896 RESID 14 (L): H 8.618 8.618 7.708 0.910 RESID 15 (I): N 118.806 118.806 126.883 -8.077 RESID 15 (I): HA 5.356 5.356 4.313 1.043 RESID 15 (I): C 175.982 175.982 175.514 0.468 RESID 15 (I): CA 60.481 60.481 59.683 0.798 RESID 15 (I): CB 44.142 44.142 39.426 4.716 RESID 15 (I): H 8.864 8.864 8.705 0.159 RESID 16 (F): N 112.472 112.472 126.334 -13.862 RESID 16 (F): HA 5.306 5.306 4.143 1.163 RESID 16 (F): C 176.239 176.239 176.326 -0.087 RESID 16 (F): CA 58.603 58.603 59.903 -1.300 RESID 16 (F): CB 43.305 43.305 38.980 4.325 RESID 16 (F): H 9.411 9.411 8.993 0.418 RESID 17 (A): N 123.889 123.889 126.796 -2.907 RESID 17 (A): HA 5.348 5.348 3.687 1.661 RESID 17 (A): C 174.426 174.426 175.955 -1.529 RESID 17 (A): CA 50.062 50.062 51.609 -1.547 RESID 17 (A): H 9.658 9.658 8.523 1.135 RESID 18 (K): N 127.760 127.760 121.738 6.022 RESID 18 (K): HA 4.697 4.697 4.689 0.008 RESID 18 (K): C 178.554 178.554 174.619 3.935 RESID 18 (K): CA 53.893 53.893 52.555 1.338 RESID 18 (K): CB 35.291 35.291 32.801 2.490 RESID 18 (K): H 9.421 9.421 7.952 1.469 RESID 19 (M): HA 4.656 4.656 4.572 0.084 RESID 19 (M): C 175.741 175.741 174.699 1.042 RESID 19 (M): CA 53.916 53.916 54.924 -1.008 RESID 19 (M): CB 35.799 35.799 33.371 2.428 RESID 20 (K): N 124.062 124.062 118.956 5.106 RESID 20 (K): CA 58.585 58.585 56.294 2.291 RESID 20 (K): CB 31.978 31.978 32.952 -0.974 RESID 20 (K): H 8.645 8.645 8.222 0.423 RESID 21 (G): C 176.205 176.205 172.454 3.751 RESID 21 (G): CA 45.142 45.142 41.962 3.180 RESID 22 (Y): HA 4.573 4.573 4.782 -0.209 RESID 22 (Y): CA 55.748 55.748 57.864 -2.116 RESID 22 (Y): CB 41.331 41.331 37.998 3.333 RESID 23 (P): HA 4.759 4.759 4.942 -0.183 RESID 23 (P): C 174.587 174.587 175.222 -0.635 RESID 23 (P): CA 62.072 62.072 61.209 0.863 RESID 23 (P): CB 31.077 31.077 34.943 -3.866 RESID 24 (H): N 119.190 119.190 114.782 4.408 RESID 24 (H): HA 3.983 3.983 5.770 -1.787 RESID 24 (H): C 175.555 175.555 174.220 1.335 RESID 24 (H): CA 60.973 60.973 54.108 6.865 RESID 24 (H): CB 30.689 30.689 33.170 -2.481 RESID 24 (H): H 8.158 8.158 8.484 -0.326 RESID 25 (W): N 127.435 127.435 121.406 6.029 RESID 25 (W): HA 3.760 3.760 5.259 -1.499 RESID 25 (W): CA 55.890 55.890 57.518 -1.628 RESID 25 (W): CB 32.879 32.879 30.538 2.341 RESID 25 (W): H 9.211 9.211 8.624 0.587 RESID 26 (P): HA 4.217 4.217 4.554 -0.337 RESID 26 (P): C 176.279 176.279 175.834 0.445 RESID 26 (P): CA 63.140 63.140 61.616 1.524 RESID 26 (P): CB 32.171 32.171 34.266 -2.095 RESID 27 (A): N 130.162 130.162 123.207 6.955 RESID 27 (A): HA 4.981 4.981 4.297 0.684 RESID 27 (A): C 177.227 177.227 177.457 -0.230 RESID 27 (A): CA 52.574 52.574 51.093 1.481 RESID 27 (A): CB 23.239 23.239 20.125 3.114 RESID 27 (A): H 9.394 9.394 8.115 1.279 RESID 28 (R): N 117.381 117.381 116.533 0.848 RESID 28 (R): HA 5.421 5.421 4.461 0.960 RESID 28 (R): C 176.465 176.465 175.734 0.731 RESID 28 (R): CA 53.662 53.662 55.030 -1.368 RESID 28 (R): CB 35.058 35.058 29.687 5.371 RESID 28 (R): H 8.806 8.806 8.416 0.390 RESID 29 (V): HA 4.109 4.109 4.216 -0.107 RESID 29 (V): C 175.996 175.996 174.567 1.429 RESID 29 (V): CA 62.810 62.810 61.716 1.094 RESID 29 (V): CB 31.108 31.108 32.653 -1.544 RESID 30 (D): N 133.830 133.830 117.160 16.670 RESID 30 (D): HA 5.198 5.198 4.576 0.622 RESID 30 (D): C 176.207 176.207 176.384 -0.177 RESID 30 (D): CA 53.007 53.007 53.599 -0.592 RESID 30 (D): CB 44.130 44.130 40.355 3.775 RESID 30 (D): H 8.892 8.892 8.400 0.492 RESID 31 (E): N 115.905 115.905 122.944 -7.039 RESID 31 (E): HA 4.409 4.409 3.968 0.441 RESID 31 (E): C 175.192 175.192 176.156 -0.964 RESID 31 (E): CA 55.389 55.389 56.064 -0.675 RESID 31 (E): H 7.966 7.966 8.977 -1.011 RESID 32 (V): N 122.794 122.794 116.942 5.852 RESID 32 (V): HA 4.303 4.303 3.734 0.569 RESID 32 (V): CA 60.408 60.408 62.589 -2.181 RESID 32 (V): CB 32.333 32.333 31.081 1.252 RESID 32 (V): H 8.702 8.702 8.240 0.462 RESID 33 (P): HA 4.572 4.572 4.154 0.418 RESID 33 (P): C 175.366 175.366 178.083 -2.717 RESID 33 (P): CA 63.702 63.702 65.265 -1.563 RESID 33 (P): CB 32.736 32.736 31.819 0.917 RESID 34 (D): N 119.187 119.187 117.711 1.476 RESID 34 (D): HA 4.679 4.679 4.819 -0.140 RESID 34 (D): C 175.713 175.713 173.781 1.932 RESID 34 (D): CA 53.013 53.013 52.859 0.154 RESID 34 (D): CB 40.850 40.850 40.850 -0.000 RESID 34 (D): H 8.686 8.686 7.850 0.836 RESID 35 (G): C 177.458 177.458 173.095 4.363 RESID 35 (G): CA 45.507 45.507 43.888 1.619 RESID 36 (A): HA 4.404 4.404 4.253 0.151 RESID 36 (A): CA 52.010 52.010 51.900 0.110 RESID 36 (A): CB 19.909 19.909 19.777 0.132 RESID 37 (V): N 119.594 119.594 120.216 -0.622 RESID 37 (V): HA 3.932 3.932 4.145 -0.213 RESID 37 (V): C 175.966 175.966 176.892 -0.926 RESID 37 (V): CA 62.810 62.810 64.016 -1.206 RESID 37 (V): CB 32.267 32.267 32.536 -0.270 RESID 37 (V): H 8.037 8.037 8.302 -0.265 RESID 38 (K): N 125.676 125.676 119.096 6.580 RESID 38 (K): C 173.865 173.865 175.472 -1.607 RESID 38 (K): CA 54.278 54.278 56.674 -2.396 RESID 38 (K): CB 31.740 31.740 33.558 -1.818 RESID 38 (K): H 8.292 8.292 8.196 0.096 RESID 40 (P): HA 4.387 4.387 5.258 -0.871 RESID 40 (P): C 175.535 175.535 175.365 0.170 RESID 40 (P): CA 62.330 62.330 59.249 3.081 RESID 40 (P): CB 32.086 32.086 32.292 -0.206 RESID 41 (T): HA 4.027 4.027 4.538 -0.511 RESID 41 (T): C 176.795 176.795 173.176 3.619 RESID 41 (T): CA 63.693 63.693 62.234 1.459 RESID 41 (T): CB 69.370 69.370 69.115 0.255 RESID 42 (N): N 118.513 118.513 121.692 -3.179 RESID 42 (N): HA 4.530 4.530 5.314 -0.784 RESID 42 (N): C 177.230 177.230 174.983 2.247 RESID 42 (N): CA 56.373 56.373 50.410 5.963 RESID 42 (N): CB 37.618 37.618 38.329 -0.711 RESID 42 (N): H 8.752 8.752 8.713 0.039 RESID 43 (K): N 115.898 115.898 128.976 -13.078 RESID 43 (K): HA 4.710 4.710 4.721 -0.011 RESID 43 (K): C 177.032 177.032 175.672 1.360 RESID 43 (K): CA 54.957 54.957 54.856 0.101 RESID 43 (K): CB 36.600 36.600 32.961 3.639 RESID 43 (K): H 7.723 7.723 8.512 -0.789 RESID 44 (L): N 121.006 121.006 129.156 -8.150 RESID 44 (L): HA 5.000 5.000 4.255 0.745 RESID 44 (L): CA 51.842 51.842 55.234 -3.392 RESID 44 (L): CB 44.418 44.418 42.008 2.409 RESID 44 (L): H 9.063 9.063 8.701 0.362 RESID 45 (P): HA 4.392 4.392 4.565 -0.173 RESID 45 (P): C 177.051 177.051 178.750 -1.699 RESID 45 (P): CA 62.000 62.000 65.307 -3.307 RESID 45 (P): CB 30.737 30.737 32.642 -1.905 RESID 46 (I): N 125.996 125.996 124.333 1.663 RESID 46 (I): HA 4.564 4.564 3.821 0.743 RESID 46 (I): C 176.985 176.985 176.258 0.727 RESID 46 (I): CA 57.051 57.051 62.687 -5.636 RESID 46 (I): H 8.908 8.908 9.220 -0.312 RESID 47 (F): N 128.276 128.276 118.317 9.959 RESID 47 (F): HA 4.827 4.827 4.045 0.782 RESID 47 (F): C 177.835 177.835 175.972 1.863 RESID 47 (F): CA 56.099 56.099 57.908 -1.809 RESID 47 (F): CB 41.217 41.217 39.755 1.462 RESID 47 (F): H 8.739 8.739 7.244 1.495 RESID 48 (F): N 125.953 125.953 116.642 9.311 RESID 48 (F): HA 4.251 4.251 3.814 0.437 RESID 48 (F): C 175.869 175.869 173.983 1.886 RESID 48 (F): CA 56.744 56.744 58.951 -2.207 RESID 48 (F): CB 38.835 38.835 35.861 2.974 RESID 48 (F): H 8.545 8.545 7.710 0.835 RESID 49 (F): N 122.197 122.197 117.669 4.528 RESID 49 (F): HA 4.400 4.400 4.404 -0.004 RESID 49 (F): C 174.016 174.016 174.804 -0.788 RESID 49 (F): CA 59.916 59.916 57.416 2.500 RESID 49 (F): CB 39.799 39.799 40.344 -0.545 RESID 49 (F): H 8.619 8.619 7.436 1.183 RESID 50 (G): N 114.083 114.083 108.025 6.058 RESID 50 (G): C 175.636 175.636 173.369 2.267 RESID 50 (G): CA 46.718 46.718 44.010 2.708 RESID 50 (G): H 10.329 10.329 8.105 2.224 RESID 51 (T): N 111.210 111.210 119.925 -8.715 RESID 51 (T): HA 3.980 3.980 4.577 -0.597 RESID 51 (T): C 175.588 175.588 171.782 3.806 RESID 51 (T): CA 62.223 62.223 61.281 0.942 RESID 51 (T): CB 68.346 68.346 72.255 -3.909 RESID 51 (T): H 7.882 7.882 8.471 -0.589 RESID 52 (H): N 115.544 115.544 119.943 -4.399 RESID 52 (H): HA 3.712 3.712 5.483 -1.771 RESID 52 (H): C 177.717 177.717 175.315 2.402 RESID 52 (H): CA 54.860 54.860 54.402 0.458 RESID 52 (H): CB 26.388 26.388 30.500 -4.112 RESID 52 (H): H 7.791 7.791 8.587 -0.796 RESID 53 (E): N 117.517 117.517 123.175 -5.658 RESID 53 (E): HA 4.298 4.298 4.728 -0.430 RESID 53 (E): C 176.958 176.958 176.592 0.366 RESID 53 (E): CA 55.403 55.403 55.426 -0.023 RESID 53 (E): CB 31.588 31.588 33.107 -1.519 RESID 53 (E): H 6.795 6.795 8.464 -1.669 RESID 54 (T): N 111.182 111.182 117.252 -6.070 RESID 54 (T): HA 5.648 5.648 4.350 1.298 RESID 54 (T): C 177.234 177.234 174.055 3.179 RESID 54 (T): CA 59.894 59.894 61.571 -1.677 RESID 54 (T): H 8.139 8.139 8.840 -0.701 RESID 55 (A): HA 4.403 4.403 4.149 0.254 RESID 55 (A): C 176.601 176.601 178.059 -1.458 RESID 55 (A): CA 51.079 51.079 53.257 -2.178 RESID 55 (A): CB 23.285 23.285 19.156 4.129 RESID 56 (F): N 118.058 118.058 113.736 4.322 RESID 56 (F): HA 5.678 5.678 4.577 1.101 RESID 56 (F): C 175.962 175.962 175.080 0.882 RESID 56 (F): CA 56.008 56.008 59.107 -3.099 RESID 56 (F): CB 39.995 39.995 37.649 2.346 RESID 56 (F): H 8.523 8.523 8.303 0.220 RESID 57 (L): N 123.344 123.344 120.559 2.785 RESID 57 (L): HA 4.929 4.929 4.727 0.202 RESID 57 (L): C 175.584 175.584 174.900 0.684 RESID 57 (L): CA 53.463 53.463 54.995 -1.532 RESID 57 (L): CB 46.545 46.545 43.805 2.740 RESID 57 (L): H 8.579 8.579 7.612 0.967 RESID 58 (G): N 108.499 108.499 107.459 1.040 RESID 58 (G): CA 43.755 43.755 44.326 -0.571 RESID 58 (G): H 9.318 9.318 7.282 2.036 RESID 59 (P): HA 4.048 4.048 4.958 -0.910 RESID 59 (P): C 173.763 173.763 174.770 -1.007 RESID 59 (P): CA 64.770 64.770 60.329 4.441 RESID 59 (P): CB 31.889 31.889 35.556 -3.667 RESID 60 (K): HA 4.191 4.191 4.593 -0.402 RESID 60 (K): C 174.842 174.842 176.571 -1.729 RESID 60 (K): CA 57.875 57.875 56.099 1.776 RESID 60 (K): CB 31.576 31.576 32.734 -1.158 RESID 61 (D): N 117.768 117.768 122.871 -5.103 RESID 61 (D): HA 4.973 4.973 4.308 0.665 RESID 61 (D): C 178.178 178.178 176.965 1.213 RESID 61 (D): CA 54.687 54.687 56.206 -1.518 RESID 61 (D): CB 43.555 43.555 39.332 4.223 RESID 61 (D): H 7.722 7.722 8.854 -1.132 RESID 62 (I): N 114.244 114.244 119.597 -5.353 RESID 62 (I): HA 4.891 4.891 3.414 1.477 RESID 62 (I): C 178.027 178.027 177.352 0.675 RESID 62 (I): CA 59.994 59.994 63.556 -3.562 RESID 62 (I): CB 40.652 40.652 36.942 3.710 RESID 62 (I): H 6.784 6.784 7.676 -0.892 RESID 63 (F): N 119.819 119.819 120.443 -0.624 RESID 63 (F): HA 5.214 5.214 4.251 0.963 RESID 63 (F): CA 54.735 54.735 59.938 -5.202 RESID 63 (F): CB 42.122 42.122 38.545 3.577 RESID 63 (F): H 8.734 8.734 7.749 0.985 RESID 64 (P): HA 4.771 4.771 4.410 0.361 RESID 64 (P): C 174.036 174.036 178.168 -4.132 RESID 64 (P): CA 64.474 64.474 64.248 0.226 RESID 64 (P): CB 32.662 32.662 33.612 -0.950 RESID 65 (Y): N 124.335 124.335 122.041 2.294 RESID 65 (Y): HA 4.530 4.530 4.289 0.241 RESID 65 (Y): C 173.944 173.944 177.591 -3.647 RESID 65 (Y): CA 61.205 61.205 61.270 -0.065 RESID 65 (Y): CB 38.844 38.844 38.373 0.471 RESID 65 (Y): H 8.359 8.359 7.922 0.437 RESID 66 (S): N 114.836 114.836 112.373 2.463 RESID 66 (S): HA 3.505 3.505 4.391 -0.886 RESID 66 (S): C 173.697 173.697 175.556 -1.859 RESID 66 (S): CA 63.078 63.078 59.823 3.255 RESID 66 (S): CB 62.223 62.223 62.587 -0.364 RESID 66 (S): H 8.974 8.974 7.700 1.274 RESID 67 (E): N 118.013 118.013 118.530 -0.517 RESID 67 (E): HA 4.210 4.210 4.155 0.055 RESID 67 (E): C 174.961 174.961 177.503 -2.542 RESID 67 (E): CA 58.330 58.330 57.935 0.395 RESID 67 (E): CB 30.205 30.205 30.808 -0.603 RESID 67 (E): H 8.817 8.817 7.831 0.986 RESID 68 (N): N 113.942 113.942 110.778 3.164 RESID 68 (N): HA 5.015 5.015 5.070 -0.055 RESID 68 (N): C 176.626 176.626 176.241 0.385 RESID 68 (N): CA 53.768 53.768 51.859 1.909 RESID 68 (N): CB 41.948 41.948 39.164 2.784 RESID 68 (N): H 7.448 7.448 7.847 -0.399 RESID 69 (K): N 124.584 124.584 121.545 3.039 RESID 69 (K): HA 3.794 3.794 3.948 -0.154 RESID 69 (K): C 173.330 173.330 175.265 -1.935 RESID 69 (K): CA 61.225 61.225 57.159 4.066 RESID 69 (K): H 7.592 7.592 8.499 -0.907 RESID 70 (E): N 118.408 118.408 117.726 0.682 RESID 70 (E): HA 4.005 4.005 4.753 -0.748 RESID 70 (E): C 174.588 174.588 173.449 1.139 RESID 70 (E): CA 58.695 58.695 52.988 5.707 RESID 70 (E): CB 28.928 28.928 31.254 -2.326 RESID 70 (E): H 8.478 8.478 8.192 0.286 RESID 71 (K): HA 3.847 3.847 4.417 -0.570 RESID 71 (K): C 173.420 173.420 175.775 -2.355 RESID 71 (K): CA 58.718 58.718 55.911 2.807 RESID 71 (K): CB 32.964 32.964 33.909 -0.945 RESID 72 (Y): N 112.358 112.358 122.371 -10.013 RESID 72 (Y): HA 4.790 4.790 4.303 0.487 RESID 72 (Y): C 174.442 174.442 175.944 -1.502 RESID 72 (Y): CA 55.287 55.287 59.222 -3.935 RESID 72 (Y): CB 37.244 37.244 38.593 -1.349 RESID 72 (Y): H 7.341 7.341 8.522 -1.181 RESID 73 (G): N 110.612 110.612 108.200 2.412 RESID 73 (G): C 177.982 177.982 173.807 4.175 RESID 73 (G): CA 46.623 46.623 44.420 2.203 RESID 73 (G): H 8.076 8.076 8.321 -0.245 RESID 74 (K): N 121.009 121.009 120.697 0.312 RESID 74 (K): CA 53.465 53.465 53.984 -0.519 RESID 74 (K): CB 32.440 32.440 33.591 -1.151 RESID 74 (K): H 7.411 7.411 7.884 -0.473 RESID 75 (P): HA 4.452 4.452 4.378 0.074 RESID 75 (P): C 174.959 174.959 177.709 -2.750 RESID 75 (P): CA 62.861 62.861 64.125 -1.264 RESID 75 (P): CB 32.407 32.407 31.453 0.954 RESID 76 (N): N 121.045 121.045 119.160 1.885 RESID 76 (N): HA 4.445 4.445 4.394 0.051 RESID 76 (N): C 174.145 174.145 174.584 -0.439 RESID 76 (N): CA 55.701 55.701 52.792 2.909 RESID 76 (N): H 8.474 8.474 9.013 -0.539 RESID 77 (K): N 111.466 111.466 120.652 -9.186 RESID 77 (K): HA 4.369 4.369 4.213 0.156 RESID 77 (K): C 173.881 173.881 176.211 -2.330 RESID 77 (K): CA 55.995 55.995 56.331 -0.336 RESID 77 (K): CB 32.538 32.538 32.400 0.138 RESID 77 (K): H 8.543 8.543 7.917 0.626 RESID 78 (R): N 122.233 122.233 121.366 0.867 RESID 78 (R): HA 4.286 4.286 4.013 0.273 RESID 78 (R): C 173.652 173.652 174.727 -1.075 RESID 78 (R): CA 55.780 55.780 57.437 -1.657 RESID 78 (R): CB 29.554 29.554 29.381 0.173 RESID 78 (R): H 8.864 8.864 8.641 0.223 RESID 79 (K): N 128.197 128.197 119.319 8.878 RESID 79 (K): HA 4.221 4.221 4.469 -0.248 RESID 79 (K): C 174.336 174.336 175.779 -1.443 RESID 79 (K): CA 58.986 58.986 55.854 3.132 RESID 79 (K): CB 32.072 32.072 33.134 -1.062 RESID 79 (K): H 8.927 8.927 7.878 1.049 RESID 80 (G): N 114.730 114.730 111.580 3.150 RESID 80 (G): C 176.536 176.536 174.690 1.846 RESID 80 (G): CA 45.992 45.992 45.642 0.350 RESID 80 (G): H 8.943 8.943 8.515 0.428 RESID 81 (F): N 123.770 123.770 118.307 5.463 RESID 81 (F): HA 3.336 3.336 4.336 -1.000 RESID 81 (F): C 174.037 174.037 176.336 -2.299 RESID 81 (F): CA 63.094 63.094 59.127 3.967 RESID 81 (F): CB 39.823 39.823 38.654 1.169 RESID 81 (F): H 8.281 8.281 7.872 0.409 RESID 82 (N): N 119.812 119.812 116.591 3.221 RESID 82 (N): HA 4.458 4.458 4.330 0.128 RESID 82 (N): C 171.290 171.290 176.446 -5.156 RESID 82 (N): CA 56.060 56.060 55.939 0.121 RESID 82 (N): CB 36.390 36.390 38.495 -2.105 RESID 82 (N): H 9.145 9.145 8.435 0.710 RESID 83 (E): N 124.411 124.411 118.880 5.531 RESID 83 (E): HA 4.186 4.186 4.069 0.117 RESID 83 (E): C 172.222 172.222 178.747 -6.525 RESID 83 (E): CA 60.922 60.922 59.244 1.678 RESID 83 (E): CB 28.132 28.132 29.789 -1.657 RESID 83 (E): H 9.560 9.560 7.651 1.909 RESID 84 (G): N 111.388 111.388 107.006 4.382 RESID 84 (G): C 176.445 176.445 174.316 2.129 RESID 84 (G): CA 46.727 46.727 46.726 0.001 RESID 84 (G): H 8.364 8.364 7.315 1.049 RESID 85 (L): N 121.153 121.153 120.681 0.472 RESID 85 (L): HA 4.236 4.236 4.257 -0.021 RESID 85 (L): C 172.285 172.285 178.178 -5.893 RESID 85 (L): CA 56.795 56.795 56.736 0.059 RESID 85 (L): CB 41.113 41.113 42.759 -1.646 RESID 85 (L): H 8.294 8.294 7.261 1.033 RESID 86 (W): N 118.898 118.898 119.188 -0.290 RESID 86 (W): HA 4.161 4.161 4.238 -0.077 RESID 86 (W): C 171.741 171.741 176.312 -4.571 RESID 86 (W): CA 62.153 62.153 58.516 3.638 RESID 86 (W): CB 28.424 28.424 29.541 -1.117 RESID 86 (W): H 7.783 7.783 7.515 0.268 RESID 87 (E): N 120.718 120.718 119.216 1.502 RESID 87 (E): HA 3.416 3.416 4.730 -1.314 RESID 87 (E): C 172.957 172.957 175.060 -2.103 RESID 87 (E): CA 60.122 60.122 53.231 6.891 RESID 87 (E): CB 31.021 31.021 30.308 0.713 RESID 87 (E): H 8.779 8.779 7.602 1.177 RESID 88 (I): HA 2.478 2.478 4.225 -1.747 RESID 88 (I): C 177.873 177.873 177.391 0.482 RESID 88 (I): CA 65.248 65.248 62.365 2.883 RESID 88 (I): CB 37.327 37.327 38.492 -1.165 RESID 89 (D): N 114.411 114.411 119.200 -4.789 RESID 89 (D): HA 4.589 4.589 4.515 0.074 RESID 89 (D): C 174.207 174.207 178.005 -3.798 RESID 89 (D): CA 54.740 54.740 56.674 -1.934 RESID 89 (D): CB 42.473 42.473 40.511 1.962 RESID 89 (D): H 5.911 5.911 7.888 -1.977 RESID 90 (N): N 114.358 114.358 113.780 0.578 RESID 90 (N): HA 4.420 4.420 4.444 -0.024 RESID 90 (N): C 176.991 176.991 177.026 -0.035 RESID 90 (N): CA 54.855 54.855 56.398 -1.543 RESID 90 (N): CB 40.582 40.582 38.175 2.406 RESID 90 (N): H 7.480 7.480 7.802 -0.322 RESID 91 (N): N 119.185 119.185 115.662 3.523 RESID 91 (N): HA 5.006 5.006 5.225 -0.219 RESID 91 (N): CA 51.624 51.624 54.587 -2.963 RESID 91 (N): CB 38.752 38.752 38.640 0.112 RESID 91 (N): H 9.238 9.238 7.894 1.344 RESID 92 (P): HA 4.296 4.296 4.308 -0.012 RESID 92 (P): C 173.690 173.690 176.009 -2.319 RESID 92 (P): CA 64.714 64.714 61.980 2.734 RESID 92 (P): CB 31.781 31.781 33.023 -1.242 N HA C CA CB H RESID 4 (S): 1.735 -0.247 5.934 0.244 -1.105 0.498 RESID 5 (M): 3.684 -0.093 -1.285 0.221 -2.003 -0.616 RESID 6 (T): 0.802 -0.543 3.619 1.447 0.651 0.028 RESID 7 (R): ----- 0.021 0.286 -0.793 0.173 ----- RESID 8 (D): -2.822 0.323 2.012 -0.516 ----- -0.349 RESID 9 (F): 0.086 0.035 1.699 0.021 1.284 0.464 RESID 10 (K): -1.336 ----- ----- -2.423 1.681 0.428 RESID 11 (P): ----- -1.127 -0.708 2.758 -3.584 ----- RESID 12 (G): 4.251 ----- 4.339 2.542 ----- 0.671 RESID 13 (D): -6.626 -0.155 1.784 3.735 -1.613 -0.203 RESID 14 (L): -5.246 0.398 -2.682 0.993 -0.896 0.910 RESID 15 (I): -8.077 1.043 0.468 0.798 4.716 0.159 RESID 16 (F): -13.862 1.163 -0.087 -1.300 4.325 0.418 RESID 17 (A): -2.907 1.661 -1.529 -1.547 ----- 1.135 RESID 18 (K): 6.022 0.008 3.935 1.338 2.490 1.469 RESID 19 (M): ----- 0.084 1.042 -1.008 2.428 ----- RESID 20 (K): 5.106 ----- ----- 2.291 -0.974 0.423 RESID 21 (G): ----- ----- 3.751 3.180 ----- ----- RESID 22 (Y): ----- -0.209 ----- -2.116 3.333 ----- RESID 23 (P): ----- -0.183 -0.635 0.863 -3.866 ----- RESID 24 (H): 4.408 -1.787 1.335 6.865 -2.481 -0.326 RESID 25 (W): 6.029 -1.499 ----- -1.628 2.341 0.587 RESID 26 (P): ----- -0.337 0.445 1.524 -2.095 ----- RESID 27 (A): 6.955 0.684 -0.230 1.481 3.114 1.279 RESID 28 (R): 0.848 0.960 0.731 -1.368 5.371 0.390 RESID 29 (V): ----- -0.107 1.429 1.094 -1.544 ----- RESID 30 (D): 16.670 0.622 -0.177 -0.592 3.775 0.492 RESID 31 (E): -7.039 0.441 -0.964 -0.675 ----- -1.011 RESID 32 (V): 5.852 0.569 ----- -2.181 1.252 0.462 RESID 33 (P): ----- 0.418 -2.717 -1.563 0.917 ----- RESID 34 (D): 1.476 -0.140 1.932 0.154 -0.000 0.836 RESID 35 (G): ----- ----- 4.363 1.619 ----- ----- RESID 36 (A): ----- 0.151 ----- 0.110 0.132 ----- RESID 37 (V): -0.622 -0.213 -0.926 -1.206 -0.270 -0.265 RESID 38 (K): 6.580 ----- -1.607 -2.396 -1.818 0.096 RESID 40 (P): ----- -0.871 0.170 3.081 -0.206 ----- RESID 41 (T): ----- -0.511 3.619 1.459 0.255 ----- RESID 42 (N): -3.179 -0.784 2.247 5.963 -0.711 0.039 RESID 43 (K): -13.078 -0.011 1.360 0.101 3.639 -0.789 RESID 44 (L): -8.150 0.745 ----- -3.392 2.409 0.362 RESID 45 (P): ----- -0.173 -1.699 -3.307 -1.905 ----- RESID 46 (I): 1.663 0.743 0.727 -5.636 ----- -0.312 RESID 47 (F): 9.959 0.782 1.863 -1.809 1.462 1.495 RESID 48 (F): 9.311 0.437 1.886 -2.207 2.974 0.835 RESID 49 (F): 4.528 -0.004 -0.788 2.500 -0.545 1.183 RESID 50 (G): 6.058 ----- 2.267 2.708 ----- 2.224 RESID 51 (T): -8.715 -0.597 3.806 0.942 -3.909 -0.589 RESID 52 (H): -4.399 -1.771 2.402 0.458 -4.112 -0.796 RESID 53 (E): -5.658 -0.430 0.366 -0.023 -1.519 -1.669 RESID 54 (T): -6.070 1.298 3.179 -1.677 ----- -0.701 RESID 55 (A): ----- 0.254 -1.458 -2.178 4.129 ----- RESID 56 (F): 4.322 1.101 0.882 -3.099 2.346 0.220 RESID 57 (L): 2.785 0.202 0.684 -1.532 2.740 0.967 RESID 58 (G): 1.040 ----- ----- -0.571 ----- 2.036 RESID 59 (P): ----- -0.910 -1.007 4.441 -3.667 ----- RESID 60 (K): ----- -0.402 -1.729 1.776 -1.158 ----- RESID 61 (D): -5.103 0.665 1.213 -1.518 4.223 -1.132 RESID 62 (I): -5.353 1.477 0.675 -3.562 3.710 -0.892 RESID 63 (F): -0.624 0.963 ----- -5.202 3.577 0.985 RESID 64 (P): ----- 0.361 -4.132 0.226 -0.950 ----- RESID 65 (Y): 2.294 0.241 -3.647 -0.065 0.471 0.437 RESID 66 (S): 2.463 -0.886 -1.859 3.255 -0.364 1.274 RESID 67 (E): -0.517 0.055 -2.542 0.395 -0.603 0.986 RESID 68 (N): 3.164 -0.055 0.385 1.909 2.784 -0.399 RESID 69 (K): 3.039 -0.154 -1.935 4.066 ----- -0.907 RESID 70 (E): 0.682 -0.748 1.139 5.707 -2.326 0.286 RESID 71 (K): ----- -0.570 -2.355 2.807 -0.945 ----- RESID 72 (Y): -10.013 0.487 -1.502 -3.935 -1.349 -1.181 RESID 73 (G): 2.412 ----- 4.175 2.203 ----- -0.245 RESID 74 (K): 0.312 ----- ----- -0.519 -1.151 -0.473 RESID 75 (P): ----- 0.074 -2.750 -1.264 0.954 ----- RESID 76 (N): 1.885 0.051 -0.439 2.909 ----- -0.539 RESID 77 (K): -9.186 0.156 -2.330 -0.336 0.138 0.626 RESID 78 (R): 0.867 0.273 -1.075 -1.657 0.173 0.223 RESID 79 (K): 8.878 -0.248 -1.443 3.132 -1.062 1.049 RESID 80 (G): 3.150 ----- 1.846 0.350 ----- 0.428 RESID 81 (F): 5.463 -1.000 -2.299 3.967 1.169 0.409 RESID 82 (N): 3.221 0.128 -5.156 0.121 -2.105 0.710 RESID 83 (E): 5.531 0.117 -6.525 1.678 -1.657 1.909 RESID 84 (G): 4.382 ----- 2.129 0.001 ----- 1.049 RESID 85 (L): 0.472 -0.021 -5.893 0.059 -1.646 1.033 RESID 86 (W): -0.290 -0.077 -4.571 3.638 -1.117 0.268 RESID 87 (E): 1.502 -1.314 -2.103 6.891 0.713 1.177 RESID 88 (I): ----- -1.747 0.482 2.883 -1.165 ----- RESID 89 (D): -4.789 0.074 -3.798 -1.934 1.962 -1.977 RESID 90 (N): 0.578 -0.024 -0.035 -1.543 2.406 -0.322 RESID 91 (N): 3.523 -0.219 ----- -2.963 0.112 1.344 RESID 92 (P): ----- -0.012 -2.319 2.734 -1.242 ----- DATA CS_STAT_INFO N RMS: 5.695 ppm Count: 66 Average Difference: -0.460 +/- 5.720 ppm DATA CS_STAT_INFO HA RMS: 0.703 ppm Count: 94 Average Difference: 0.035 +/- 0.706 ppm DATA CS_STAT_INFO C RMS: 2.549 ppm Count: 78 Average Difference: -0.030 +/- 2.566 ppm DATA CS_STAT_INFO CA RMS: 2.556 ppm Count: 89 Average Difference: -0.415 +/- 2.536 ppm DATA CS_STAT_INFO CB RMS: 2.306 ppm Count: 73 Average Difference: -0.311 +/- 2.301 ppm DATA CS_STAT_INFO HN RMS: 0.910 ppm Count: 66 Average Difference: -0.282 +/- 0.872 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.101 4.987 RESID 3 (G): CA 45.330 45.330 43.705 1.625 RESID 4 (S): N 115.847 115.847 113.891 1.956 RESID 4 (S): HA 4.480 4.480 4.669 -0.189 RESID 4 (S): C 177.991 177.991 172.517 5.474 RESID 4 (S): CA 58.742 58.742 58.367 0.375 RESID 4 (S): CB 63.820 63.820 64.618 -0.798 RESID 4 (S): H 8.207 8.207 7.672 0.535 RESID 5 (M): N 125.867 125.867 122.301 3.566 RESID 5 (M): HA 4.580 4.580 4.498 0.082 RESID 5 (M): C 174.825 174.825 176.469 -1.644 RESID 5 (M): CA 54.733 54.733 55.350 -0.617 RESID 5 (M): CB 33.527 33.527 34.769 -1.242 RESID 5 (M): H 8.148 8.148 8.617 -0.469 RESID 6 (T): N 115.828 115.828 114.762 1.066 RESID 6 (T): HA 3.903 3.903 4.377 -0.474 RESID 6 (T): C 176.930 176.930 172.976 3.954 RESID 6 (T): CA 63.034 63.034 61.460 1.574 RESID 6 (T): CB 69.308 69.308 68.471 0.837 RESID 6 (T): H 8.408 8.408 8.413 -0.005 RESID 7 (R): HA 4.276 4.276 4.247 0.029 RESID 7 (R): C 176.546 176.546 176.226 0.320 RESID 7 (R): CA 55.813 55.813 56.426 -0.613 RESID 7 (R): CB 30.556 30.556 30.667 -0.111 RESID 8 (D): N 121.762 121.762 125.419 -3.657 RESID 8 (D): HA 4.537 4.537 4.169 0.368 RESID 8 (D): C 177.750 177.750 175.042 2.708 RESID 8 (D): CA 54.117 54.117 54.855 -0.738 RESID 8 (D): H 8.066 8.066 8.437 -0.371 RESID 9 (F): N 119.991 119.991 119.203 0.788 RESID 9 (F): HA 4.734 4.734 5.061 -0.327 RESID 9 (F): C 176.838 176.838 175.287 1.551 RESID 9 (F): CA 58.303 58.303 57.449 0.854 RESID 9 (F): CB 41.594 41.594 41.186 0.408 RESID 9 (F): H 8.103 8.103 7.552 0.551 RESID 10 (K): N 122.957 122.957 123.705 -0.748 RESID 10 (K): CA 53.167 53.167 56.199 -3.032 RESID 10 (K): CB 33.495 33.495 32.215 1.280 RESID 10 (K): H 9.087 9.087 8.896 0.191 RESID 11 (P): HA 3.903 3.903 4.995 -1.092 RESID 11 (P): C 173.988 173.988 174.733 -0.745 RESID 11 (P): CA 63.874 63.874 61.405 2.469 RESID 11 (P): CB 31.623 31.623 34.844 -3.221 RESID 12 (G): N 115.413 115.413 110.709 4.704 RESID 12 (G): C 176.966 176.966 172.575 4.391 RESID 12 (G): CA 44.651 44.651 42.169 2.482 RESID 12 (G): H 9.667 9.667 8.903 0.764 RESID 13 (D): N 122.208 122.208 128.300 -6.092 RESID 13 (D): HA 4.601 4.601 4.772 -0.171 RESID 13 (D): C 176.244 176.244 174.286 1.958 RESID 13 (D): CA 55.870 55.870 52.219 3.651 RESID 13 (D): CB 40.794 40.794 43.011 -2.217 RESID 13 (D): H 8.303 8.303 8.667 -0.364 RESID 14 (L): N 121.306 121.306 127.208 -5.902 RESID 14 (L): HA 4.982 4.982 4.630 0.352 RESID 14 (L): C 173.461 173.461 176.480 -3.019 RESID 14 (L): CA 54.516 54.516 53.819 0.697 RESID 14 (L): CB 40.999 40.999 42.314 -1.315 RESID 14 (L): H 8.618 8.618 7.658 0.960 RESID 15 (I): N 118.806 118.806 125.322 -6.516 RESID 15 (I): HA 5.356 5.356 4.316 1.040 RESID 15 (I): C 175.982 175.982 176.732 -0.750 RESID 15 (I): CA 60.481 60.481 60.904 -0.423 RESID 15 (I): CB 44.142 44.142 39.874 4.268 RESID 15 (I): H 8.864 8.864 8.381 0.483 RESID 16 (F): N 112.472 112.472 123.310 -10.838 RESID 16 (F): HA 5.306 5.306 4.315 0.991 RESID 16 (F): C 176.239 176.239 176.311 -0.072 RESID 16 (F): CA 58.603 58.603 59.107 -0.504 RESID 16 (F): CB 43.305 43.305 38.251 5.054 RESID 16 (F): H 9.411 9.411 8.599 0.812 RESID 17 (A): N 123.889 123.889 126.252 -2.363 RESID 17 (A): HA 5.348 5.348 3.655 1.693 RESID 17 (A): C 174.426 174.426 176.688 -2.262 RESID 17 (A): CA 50.062 50.062 51.696 -1.634 RESID 17 (A): H 9.658 9.658 8.614 1.044 RESID 18 (K): N 127.760 127.760 121.629 6.131 RESID 18 (K): HA 4.697 4.697 4.620 0.077 RESID 18 (K): C 178.554 178.554 174.670 3.884 RESID 18 (K): CA 53.893 53.893 52.296 1.597 RESID 18 (K): CB 35.291 35.291 32.572 2.719 RESID 18 (K): H 9.421 9.421 7.344 2.077 RESID 19 (M): HA 4.656 4.656 4.567 0.089 RESID 19 (M): C 175.741 175.741 174.663 1.078 RESID 19 (M): CA 53.916 53.916 54.734 -0.818 RESID 19 (M): CB 35.799 35.799 33.475 2.324 RESID 20 (K): N 124.062 124.062 117.268 6.794 RESID 20 (K): CA 58.585 58.585 56.107 2.478 RESID 20 (K): CB 31.978 31.978 32.772 -0.794 RESID 20 (K): H 8.645 8.645 8.146 0.499 RESID 21 (G): C 176.205 176.205 172.545 3.660 RESID 21 (G): CA 45.142 45.142 42.181 2.961 RESID 22 (Y): HA 4.573 4.573 4.952 -0.379 RESID 22 (Y): CA 55.748 55.748 58.015 -2.267 RESID 22 (Y): CB 41.331 41.331 38.014 3.317 RESID 23 (P): HA 4.759 4.759 5.143 -0.384 RESID 23 (P): C 174.587 174.587 175.313 -0.726 RESID 23 (P): CA 62.072 62.072 61.373 0.699 RESID 23 (P): CB 31.077 31.077 35.559 -4.482 RESID 24 (H): N 119.190 119.190 117.730 1.460 RESID 24 (H): HA 3.983 3.983 5.224 -1.241 RESID 24 (H): C 175.555 175.555 173.609 1.946 RESID 24 (H): CA 60.973 60.973 53.971 7.002 RESID 24 (H): CB 30.689 30.689 33.361 -2.672 RESID 24 (H): H 8.158 8.158 8.666 -0.508 RESID 25 (W): N 127.435 127.435 127.808 -0.373 RESID 25 (W): HA 3.760 3.760 5.019 -1.259 RESID 25 (W): CA 55.890 55.890 58.665 -2.775 RESID 25 (W): CB 32.879 32.879 29.805 3.074 RESID 25 (W): H 9.211 9.211 8.850 0.361 RESID 26 (P): HA 4.217 4.217 4.558 -0.341 RESID 26 (P): C 176.279 176.279 175.753 0.526 RESID 26 (P): CA 63.140 63.140 61.648 1.492 RESID 26 (P): CB 32.171 32.171 34.331 -2.159 RESID 27 (A): N 130.162 130.162 125.274 4.888 RESID 27 (A): HA 4.981 4.981 4.273 0.708 RESID 27 (A): C 177.227 177.227 177.334 -0.107 RESID 27 (A): CA 52.574 52.574 51.549 1.025 RESID 27 (A): CB 23.239 23.239 20.345 2.894 RESID 27 (A): H 9.394 9.394 8.269 1.125 RESID 28 (R): N 117.381 117.381 117.434 -0.053 RESID 28 (R): HA 5.421 5.421 4.447 0.974 RESID 28 (R): C 176.465 176.465 175.571 0.894 RESID 28 (R): CA 53.662 53.662 53.842 -0.180 RESID 28 (R): CB 35.058 35.058 28.755 6.303 RESID 28 (R): H 8.806 8.806 8.411 0.395 RESID 29 (V): HA 4.109 4.109 4.282 -0.173 RESID 29 (V): C 175.996 175.996 174.671 1.325 RESID 29 (V): CA 62.810 62.810 61.745 1.065 RESID 29 (V): CB 31.108 31.108 32.718 -1.610 RESID 30 (D): N 133.830 133.830 117.743 16.087 RESID 30 (D): HA 5.198 5.198 4.626 0.572 RESID 30 (D): C 176.207 176.207 176.768 -0.561 RESID 30 (D): CA 53.007 53.007 53.638 -0.631 RESID 30 (D): CB 44.130 44.130 40.369 3.761 RESID 30 (D): H 8.892 8.892 8.373 0.519 RESID 31 (E): N 115.905 115.905 122.335 -6.430 RESID 31 (E): HA 4.409 4.409 4.009 0.400 RESID 31 (E): C 175.192 175.192 176.334 -1.142 RESID 31 (E): CA 55.389 55.389 56.118 -0.729 RESID 31 (E): H 7.966 7.966 8.989 -1.023 RESID 32 (V): N 122.794 122.794 117.365 5.429 RESID 32 (V): HA 4.303 4.303 3.746 0.557 RESID 32 (V): CA 60.408 60.408 62.889 -2.481 RESID 32 (V): CB 32.333 32.333 30.916 1.417 RESID 32 (V): H 8.702 8.702 8.170 0.532 RESID 33 (P): HA 4.572 4.572 4.172 0.400 RESID 33 (P): C 175.366 175.366 176.429 -1.063 RESID 33 (P): CA 63.702 63.702 65.102 -1.400 RESID 33 (P): CB 32.736 32.736 32.087 0.650 RESID 34 (D): N 119.187 119.187 114.595 4.592 RESID 34 (D): HA 4.679 4.679 4.857 -0.178 RESID 34 (D): C 175.713 175.713 173.596 2.117 RESID 34 (D): CA 53.013 53.013 52.453 0.560 RESID 34 (D): CB 40.850 40.850 39.536 1.313 RESID 34 (D): H 8.686 8.686 7.742 0.944 RESID 35 (G): C 177.458 177.458 172.710 4.748 RESID 35 (G): CA 45.507 45.507 43.831 1.675 RESID 36 (A): HA 4.404 4.404 4.289 0.115 RESID 36 (A): CA 52.010 52.010 51.714 0.296 RESID 36 (A): CB 19.909 19.909 19.930 -0.021 RESID 37 (V): N 119.594 119.594 125.163 -5.569 RESID 37 (V): HA 3.932 3.932 4.108 -0.176 RESID 37 (V): C 175.966 175.966 175.924 0.042 RESID 37 (V): CA 62.810 62.810 64.515 -1.705 RESID 37 (V): CB 32.267 32.267 32.342 -0.075 RESID 37 (V): H 8.037 8.037 8.343 -0.306 RESID 38 (K): N 125.676 125.676 120.887 4.789 RESID 38 (K): C 173.865 173.865 174.442 -0.577 RESID 38 (K): CA 54.278 54.278 56.729 -2.451 RESID 38 (K): CB 31.740 31.740 34.102 -2.362 RESID 38 (K): H 8.292 8.292 8.348 -0.056 RESID 40 (P): HA 4.387 4.387 5.217 -0.830 RESID 40 (P): C 175.535 175.535 175.122 0.413 RESID 40 (P): CA 62.330 62.330 59.537 2.793 RESID 40 (P): CB 32.086 32.086 31.608 0.478 RESID 41 (T): HA 4.027 4.027 4.522 -0.495 RESID 41 (T): C 176.795 176.795 173.277 3.518 RESID 41 (T): CA 63.693 63.693 62.019 1.674 RESID 41 (T): CB 69.370 69.370 69.047 0.323 RESID 42 (N): N 118.513 118.513 121.169 -2.656 RESID 42 (N): HA 4.530 4.530 4.977 -0.447 RESID 42 (N): C 177.230 177.230 174.324 2.906 RESID 42 (N): CA 56.373 56.373 50.029 6.344 RESID 42 (N): CB 37.618 37.618 37.606 0.012 RESID 42 (N): H 8.752 8.752 8.947 -0.195 RESID 43 (K): N 115.898 115.898 128.451 -12.553 RESID 43 (K): HA 4.710 4.710 4.375 0.335 RESID 43 (K): C 177.032 177.032 175.875 1.157 RESID 43 (K): CA 54.957 54.957 55.355 -0.398 RESID 43 (K): CB 36.600 36.600 32.782 3.817 RESID 43 (K): H 7.723 7.723 9.091 -1.368 RESID 44 (L): N 121.006 121.006 128.420 -7.414 RESID 44 (L): HA 5.000 5.000 4.406 0.594 RESID 44 (L): CA 51.842 51.842 54.590 -2.748 RESID 44 (L): CB 44.418 44.418 41.311 3.107 RESID 44 (L): H 9.063 9.063 8.551 0.512 RESID 45 (P): HA 4.392 4.392 4.415 -0.023 RESID 45 (P): C 177.051 177.051 179.289 -2.238 RESID 45 (P): CA 62.000 62.000 65.266 -3.266 RESID 45 (P): CB 30.737 30.737 32.691 -1.954 RESID 46 (I): N 125.996 125.996 123.722 2.274 RESID 46 (I): HA 4.564 4.564 4.178 0.386 RESID 46 (I): C 176.985 176.985 176.611 0.374 RESID 46 (I): CA 57.051 57.051 63.076 -6.025 RESID 46 (I): H 8.908 8.908 9.054 -0.146 RESID 47 (F): N 128.276 128.276 119.588 8.688 RESID 47 (F): HA 4.827 4.827 4.314 0.513 RESID 47 (F): C 177.835 177.835 176.106 1.729 RESID 47 (F): CA 56.099 56.099 58.460 -2.361 RESID 47 (F): CB 41.217 41.217 40.344 0.873 RESID 47 (F): H 8.739 8.739 7.787 0.952 RESID 48 (F): N 125.953 125.953 119.712 6.241 RESID 48 (F): HA 4.251 4.251 4.287 -0.036 RESID 48 (F): C 175.869 175.869 174.557 1.312 RESID 48 (F): CA 56.744 56.744 59.559 -2.815 RESID 48 (F): CB 38.835 38.835 37.737 1.098 RESID 48 (F): H 8.545 8.545 8.279 0.266 RESID 49 (F): N 122.197 122.197 117.463 4.734 RESID 49 (F): HA 4.400 4.400 4.527 -0.127 RESID 49 (F): C 174.016 174.016 174.513 -0.497 RESID 49 (F): CA 59.916 59.916 56.767 3.149 RESID 49 (F): CB 39.799 39.799 41.129 -1.330 RESID 49 (F): H 8.619 8.619 7.488 1.131 RESID 50 (G): N 114.083 114.083 108.032 6.051 RESID 50 (G): C 175.636 175.636 173.177 2.459 RESID 50 (G): CA 46.718 46.718 43.779 2.939 RESID 50 (G): H 10.329 10.329 8.125 2.204 RESID 51 (T): N 111.210 111.210 119.883 -8.673 RESID 51 (T): HA 3.980 3.980 4.562 -0.582 RESID 51 (T): C 175.588 175.588 171.509 4.079 RESID 51 (T): CA 62.223 62.223 60.228 1.995 RESID 51 (T): CB 68.346 68.346 72.532 -4.186 RESID 51 (T): H 7.882 7.882 8.285 -0.403 RESID 52 (H): N 115.544 115.544 118.744 -3.200 RESID 52 (H): HA 3.712 3.712 5.483 -1.771 RESID 52 (H): C 177.717 177.717 175.081 2.636 RESID 52 (H): CA 54.860 54.860 54.300 0.560 RESID 52 (H): CB 26.388 26.388 30.427 -4.039 RESID 52 (H): H 7.791 7.791 8.614 -0.823 RESID 53 (E): N 117.517 117.517 123.238 -5.721 RESID 53 (E): HA 4.298 4.298 4.785 -0.487 RESID 53 (E): C 176.958 176.958 176.614 0.344 RESID 53 (E): CA 55.403 55.403 55.062 0.341 RESID 53 (E): CB 31.588 31.588 33.242 -1.654 RESID 53 (E): H 6.795 6.795 8.439 -1.644 RESID 54 (T): N 111.182 111.182 116.620 -5.438 RESID 54 (T): HA 5.648 5.648 4.402 1.246 RESID 54 (T): C 177.234 177.234 174.330 2.904 RESID 54 (T): CA 59.894 59.894 61.079 -1.185 RESID 54 (T): H 8.139 8.139 8.697 -0.558 RESID 55 (A): HA 4.403 4.403 4.226 0.177 RESID 55 (A): C 176.601 176.601 178.212 -1.611 RESID 55 (A): CA 51.079 51.079 53.165 -2.086 RESID 55 (A): CB 23.285 23.285 19.074 4.211 RESID 56 (F): N 118.058 118.058 113.948 4.110 RESID 56 (F): HA 5.678 5.678 4.569 1.109 RESID 56 (F): C 175.962 175.962 175.344 0.618 RESID 56 (F): CA 56.008 56.008 59.415 -3.407 RESID 56 (F): CB 39.995 39.995 37.676 2.319 RESID 56 (F): H 8.523 8.523 8.288 0.235 RESID 57 (L): N 123.344 123.344 120.372 2.972 RESID 57 (L): HA 4.929 4.929 4.722 0.207 RESID 57 (L): C 175.584 175.584 174.908 0.676 RESID 57 (L): CA 53.463 53.463 54.884 -1.421 RESID 57 (L): CB 46.545 46.545 44.064 2.481 RESID 57 (L): H 8.579 8.579 7.682 0.897 RESID 58 (G): N 108.499 108.499 107.580 0.919 RESID 58 (G): CA 43.755 43.755 44.471 -0.716 RESID 58 (G): H 9.318 9.318 7.402 1.916 RESID 59 (P): HA 4.048 4.048 4.933 -0.885 RESID 59 (P): C 173.763 173.763 174.693 -0.930 RESID 59 (P): CA 64.770 64.770 60.459 4.311 RESID 59 (P): CB 31.889 31.889 35.804 -3.915 RESID 60 (K): HA 4.191 4.191 4.584 -0.393 RESID 60 (K): C 174.842 174.842 176.608 -1.766 RESID 60 (K): CA 57.875 57.875 56.089 1.786 RESID 60 (K): CB 31.576 31.576 32.767 -1.191 RESID 61 (D): N 117.768 117.768 123.114 -5.346 RESID 61 (D): HA 4.973 4.973 4.339 0.634 RESID 61 (D): C 178.178 178.178 177.221 0.957 RESID 61 (D): CA 54.687 54.687 55.870 -1.183 RESID 61 (D): CB 43.555 43.555 39.655 3.900 RESID 61 (D): H 7.722 7.722 8.821 -1.099 RESID 62 (I): N 114.244 114.244 120.971 -6.727 RESID 62 (I): HA 4.891 4.891 3.405 1.486 RESID 62 (I): C 178.027 178.027 177.377 0.650 RESID 62 (I): CA 59.994 59.994 63.697 -3.703 RESID 62 (I): CB 40.652 40.652 37.204 3.448 RESID 62 (I): H 6.784 6.784 7.650 -0.866 RESID 63 (F): N 119.819 119.819 119.542 0.277 RESID 63 (F): HA 5.214 5.214 4.243 0.971 RESID 63 (F): CA 54.735 54.735 60.009 -5.274 RESID 63 (F): CB 42.122 42.122 38.924 3.198 RESID 63 (F): H 8.734 8.734 7.681 1.053 RESID 64 (P): HA 4.771 4.771 4.409 0.362 RESID 64 (P): C 174.036 174.036 178.609 -4.573 RESID 64 (P): CA 64.474 64.474 64.247 0.227 RESID 64 (P): CB 32.662 32.662 33.358 -0.696 RESID 65 (Y): N 124.335 124.335 121.600 2.735 RESID 65 (Y): HA 4.530 4.530 4.335 0.195 RESID 65 (Y): C 173.944 173.944 177.326 -3.382 RESID 65 (Y): CA 61.205 61.205 61.151 0.055 RESID 65 (Y): CB 38.844 38.844 38.066 0.778 RESID 65 (Y): H 8.359 8.359 7.937 0.422 RESID 66 (S): N 114.836 114.836 112.050 2.786 RESID 66 (S): HA 3.505 3.505 4.377 -0.872 RESID 66 (S): C 173.697 173.697 175.498 -1.801 RESID 66 (S): CA 63.078 63.078 59.690 3.388 RESID 66 (S): CB 62.223 62.223 63.007 -0.784 RESID 66 (S): H 8.974 8.974 7.705 1.269 RESID 67 (E): N 118.013 118.013 118.705 -0.692 RESID 67 (E): HA 4.210 4.210 4.172 0.038 RESID 67 (E): C 174.961 174.961 177.515 -2.554 RESID 67 (E): CA 58.330 58.330 57.838 0.492 RESID 67 (E): CB 30.205 30.205 30.848 -0.643 RESID 67 (E): H 8.817 8.817 7.879 0.938 RESID 68 (N): N 113.942 113.942 110.805 3.137 RESID 68 (N): HA 5.015 5.015 5.088 -0.073 RESID 68 (N): C 176.626 176.626 176.297 0.329 RESID 68 (N): CA 53.768 53.768 51.938 1.830 RESID 68 (N): CB 41.948 41.948 39.189 2.759 RESID 68 (N): H 7.448 7.448 7.855 -0.407 RESID 69 (K): N 124.584 124.584 121.440 3.144 RESID 69 (K): HA 3.794 3.794 3.970 -0.176 RESID 69 (K): C 173.330 173.330 175.284 -1.954 RESID 69 (K): CA 61.225 61.225 57.166 4.059 RESID 69 (K): H 7.592 7.592 8.535 -0.943 RESID 70 (E): N 118.408 118.408 117.696 0.712 RESID 70 (E): HA 4.005 4.005 4.773 -0.768 RESID 70 (E): C 174.588 174.588 173.448 1.140 RESID 70 (E): CA 58.695 58.695 52.963 5.732 RESID 70 (E): CB 28.928 28.928 31.142 -2.215 RESID 70 (E): H 8.478 8.478 8.211 0.267 RESID 71 (K): HA 3.847 3.847 4.412 -0.565 RESID 71 (K): C 173.420 173.420 175.395 -1.975 RESID 71 (K): CA 58.718 58.718 55.654 3.064 RESID 71 (K): CB 32.964 32.964 33.954 -0.990 RESID 72 (Y): N 112.358 112.358 122.898 -10.540 RESID 72 (Y): HA 4.790 4.790 4.351 0.439 RESID 72 (Y): C 174.442 174.442 176.399 -1.957 RESID 72 (Y): CA 55.287 55.287 59.161 -3.874 RESID 72 (Y): CB 37.244 37.244 38.844 -1.600 RESID 72 (Y): H 7.341 7.341 8.280 -0.939 RESID 73 (G): N 110.612 110.612 107.899 2.713 RESID 73 (G): C 177.982 177.982 173.335 4.647 RESID 73 (G): CA 46.623 46.623 44.539 2.084 RESID 73 (G): H 8.076 8.076 8.145 -0.069 RESID 74 (K): N 121.009 121.009 120.812 0.197 RESID 74 (K): CA 53.465 53.465 54.226 -0.761 RESID 74 (K): CB 32.440 32.440 33.223 -0.783 RESID 74 (K): H 7.411 7.411 7.910 -0.499 RESID 75 (P): HA 4.452 4.452 4.364 0.088 RESID 75 (P): C 174.959 174.959 178.095 -3.136 RESID 75 (P): CA 62.861 62.861 64.516 -1.655 RESID 75 (P): CB 32.407 32.407 31.751 0.656 RESID 76 (N): N 121.045 121.045 119.388 1.657 RESID 76 (N): HA 4.445 4.445 4.490 -0.045 RESID 76 (N): C 174.145 174.145 174.834 -0.689 RESID 76 (N): CA 55.701 55.701 52.926 2.775 RESID 76 (N): H 8.474 8.474 8.895 -0.421 RESID 77 (K): N 111.466 111.466 120.689 -9.223 RESID 77 (K): HA 4.369 4.369 4.209 0.160 RESID 77 (K): C 173.881 173.881 176.277 -2.396 RESID 77 (K): CA 55.995 55.995 56.283 -0.288 RESID 77 (K): CB 32.538 32.538 32.361 0.177 RESID 77 (K): H 8.543 8.543 7.942 0.601 RESID 78 (R): N 122.233 122.233 120.984 1.249 RESID 78 (R): HA 4.286 4.286 4.000 0.286 RESID 78 (R): C 173.652 173.652 174.852 -1.200 RESID 78 (R): CA 55.780 55.780 57.489 -1.709 RESID 78 (R): CB 29.554 29.554 29.287 0.267 RESID 78 (R): H 8.864 8.864 8.646 0.218 RESID 79 (K): N 128.197 128.197 119.278 8.919 RESID 79 (K): HA 4.221 4.221 4.445 -0.224 RESID 79 (K): C 174.336 174.336 175.423 -1.087 RESID 79 (K): CA 58.986 58.986 56.009 2.977 RESID 79 (K): CB 32.072 32.072 33.129 -1.057 RESID 79 (K): H 8.927 8.927 7.920 1.007 RESID 80 (G): N 114.730 114.730 110.279 4.451 RESID 80 (G): C 176.536 176.536 174.539 1.997 RESID 80 (G): CA 45.992 45.992 45.160 0.832 RESID 80 (G): H 8.943 8.943 8.340 0.603 RESID 81 (F): N 123.770 123.770 118.312 5.458 RESID 81 (F): HA 3.336 3.336 4.487 -1.151 RESID 81 (F): C 174.037 174.037 176.272 -2.235 RESID 81 (F): CA 63.094 63.094 58.900 4.194 RESID 81 (F): CB 39.823 39.823 38.690 1.133 RESID 81 (F): H 8.281 8.281 7.795 0.486 RESID 82 (N): N 119.812 119.812 117.605 2.207 RESID 82 (N): HA 4.458 4.458 4.378 0.080 RESID 82 (N): C 171.290 171.290 176.667 -5.377 RESID 82 (N): CA 56.060 56.060 56.464 -0.404 RESID 82 (N): CB 36.390 36.390 38.548 -2.158 RESID 82 (N): H 9.145 9.145 8.339 0.806 RESID 83 (E): N 124.411 124.411 118.038 6.373 RESID 83 (E): HA 4.186 4.186 4.092 0.094 RESID 83 (E): C 172.222 172.222 178.824 -6.602 RESID 83 (E): CA 60.922 60.922 59.559 1.363 RESID 83 (E): CB 28.132 28.132 29.176 -1.044 RESID 83 (E): H 9.560 9.560 7.996 1.564 RESID 84 (G): N 111.388 111.388 106.263 5.125 RESID 84 (G): C 176.445 176.445 175.028 1.417 RESID 84 (G): CA 46.727 46.727 46.621 0.106 RESID 84 (G): H 8.364 8.364 7.319 1.045 RESID 85 (L): N 121.153 121.153 120.169 0.984 RESID 85 (L): HA 4.236 4.236 4.268 -0.032 RESID 85 (L): C 172.285 172.285 177.568 -5.283 RESID 85 (L): CA 56.795 56.795 56.833 -0.038 RESID 85 (L): CB 41.113 41.113 43.419 -2.305 RESID 85 (L): H 8.294 8.294 7.350 0.944 RESID 86 (W): N 118.898 118.898 118.404 0.494 RESID 86 (W): HA 4.161 4.161 4.289 -0.128 RESID 86 (W): C 171.741 171.741 176.313 -4.572 RESID 86 (W): CA 62.153 62.153 58.603 3.550 RESID 86 (W): CB 28.424 28.424 29.492 -1.068 RESID 86 (W): H 7.783 7.783 7.632 0.151 RESID 87 (E): N 120.718 120.718 119.063 1.655 RESID 87 (E): HA 3.416 3.416 4.729 -1.313 RESID 87 (E): C 172.957 172.957 175.024 -2.067 RESID 87 (E): CA 60.122 60.122 53.208 6.914 RESID 87 (E): CB 31.021 31.021 30.472 0.549 RESID 87 (E): H 8.779 8.779 7.533 1.246 RESID 88 (I): HA 2.478 2.478 4.254 -1.776 RESID 88 (I): C 177.873 177.873 177.164 0.709 RESID 88 (I): CA 65.248 65.248 62.357 2.891 RESID 88 (I): CB 37.327 37.327 38.474 -1.147 RESID 89 (D): N 114.411 114.411 118.537 -4.126 RESID 89 (D): HA 4.589 4.589 4.527 0.062 RESID 89 (D): C 174.207 174.207 177.654 -3.447 RESID 89 (D): CA 54.740 54.740 56.488 -1.748 RESID 89 (D): CB 42.473 42.473 40.261 2.212 RESID 89 (D): H 5.911 5.911 8.120 -2.209 RESID 90 (N): N 114.358 114.358 114.975 -0.617 RESID 90 (N): HA 4.420 4.420 4.433 -0.013 RESID 90 (N): C 176.991 176.991 177.291 -0.300 RESID 90 (N): CA 54.855 54.855 56.855 -2.000 RESID 90 (N): CB 40.582 40.582 38.099 2.483 RESID 90 (N): H 7.480 7.480 7.843 -0.363 RESID 91 (N): N 119.185 119.185 115.633 3.552 RESID 91 (N): HA 5.006 5.006 4.919 0.087 RESID 91 (N): CA 51.624 51.624 54.127 -2.503 RESID 91 (N): CB 38.752 38.752 38.476 0.276 RESID 91 (N): H 9.238 9.238 7.698 1.540 RESID 92 (P): HA 4.296 4.296 4.216 0.080 RESID 92 (P): C 173.690 173.690 176.662 -2.972 RESID 92 (P): CA 64.714 64.714 64.118 0.596 RESID 92 (P): CB 31.781 31.781 32.213 -0.432 N HA C CA CB H RESID 4 (S): 1.956 -0.189 5.474 0.375 -0.798 0.535 RESID 5 (M): 3.566 0.082 -1.644 -0.617 -1.242 -0.469 RESID 6 (T): 1.066 -0.474 3.954 1.574 0.837 -0.005 RESID 7 (R): ----- 0.029 0.320 -0.613 -0.111 ----- RESID 8 (D): -3.657 0.368 2.708 -0.738 ----- -0.371 RESID 9 (F): 0.788 -0.327 1.551 0.854 0.408 0.551 RESID 10 (K): -0.748 ----- ----- -3.032 1.280 0.191 RESID 11 (P): ----- -1.092 -0.745 2.469 -3.221 ----- RESID 12 (G): 4.704 ----- 4.391 2.482 ----- 0.764 RESID 13 (D): -6.092 -0.171 1.958 3.651 -2.217 -0.364 RESID 14 (L): -5.902 0.352 -3.019 0.697 -1.315 0.960 RESID 15 (I): -6.516 1.040 -0.750 -0.423 4.268 0.483 RESID 16 (F): -10.838 0.991 -0.072 -0.504 5.054 0.812 RESID 17 (A): -2.363 1.693 -2.262 -1.634 ----- 1.044 RESID 18 (K): 6.131 0.077 3.884 1.597 2.719 2.077 RESID 19 (M): ----- 0.089 1.078 -0.818 2.324 ----- RESID 20 (K): 6.794 ----- ----- 2.478 -0.794 0.499 RESID 21 (G): ----- ----- 3.660 2.961 ----- ----- RESID 22 (Y): ----- -0.379 ----- -2.267 3.317 ----- RESID 23 (P): ----- -0.384 -0.726 0.699 -4.482 ----- RESID 24 (H): 1.460 -1.241 1.946 7.002 -2.672 -0.508 RESID 25 (W): -0.373 -1.259 ----- -2.775 3.074 0.361 RESID 26 (P): ----- -0.341 0.526 1.492 -2.159 ----- RESID 27 (A): 4.888 0.708 -0.107 1.025 2.894 1.125 RESID 28 (R): -0.053 0.974 0.894 -0.180 6.303 0.395 RESID 29 (V): ----- -0.173 1.325 1.065 -1.610 ----- RESID 30 (D): 16.087 0.572 -0.561 -0.631 3.761 0.519 RESID 31 (E): -6.430 0.400 -1.142 -0.729 ----- -1.023 RESID 32 (V): 5.429 0.557 ----- -2.481 1.417 0.532 RESID 33 (P): ----- 0.400 -1.063 -1.400 0.650 ----- RESID 34 (D): 4.592 -0.178 2.117 0.560 1.313 0.944 RESID 35 (G): ----- ----- 4.748 1.675 ----- ----- RESID 36 (A): ----- 0.115 ----- 0.296 -0.021 ----- RESID 37 (V): -5.569 -0.176 0.042 -1.705 -0.075 -0.306 RESID 38 (K): 4.789 ----- -0.577 -2.451 -2.362 -0.056 RESID 40 (P): ----- -0.830 0.413 2.793 0.478 ----- RESID 41 (T): ----- -0.495 3.518 1.674 0.323 ----- RESID 42 (N): -2.656 -0.447 2.906 6.344 0.012 -0.195 RESID 43 (K): -12.553 0.335 1.157 -0.398 3.817 -1.368 RESID 44 (L): -7.414 0.594 ----- -2.748 3.107 0.512 RESID 45 (P): ----- -0.023 -2.238 -3.266 -1.954 ----- RESID 46 (I): 2.274 0.386 0.374 -6.025 ----- -0.146 RESID 47 (F): 8.688 0.513 1.729 -2.361 0.873 0.952 RESID 48 (F): 6.241 -0.036 1.312 -2.815 1.098 0.266 RESID 49 (F): 4.734 -0.127 -0.497 3.149 -1.330 1.131 RESID 50 (G): 6.051 ----- 2.459 2.939 ----- 2.204 RESID 51 (T): -8.673 -0.582 4.079 1.995 -4.186 -0.403 RESID 52 (H): -3.200 -1.771 2.636 0.560 -4.039 -0.823 RESID 53 (E): -5.721 -0.487 0.344 0.341 -1.654 -1.644 RESID 54 (T): -5.438 1.246 2.904 -1.185 ----- -0.558 RESID 55 (A): ----- 0.177 -1.611 -2.086 4.211 ----- RESID 56 (F): 4.110 1.109 0.618 -3.407 2.319 0.235 RESID 57 (L): 2.972 0.207 0.676 -1.421 2.481 0.897 RESID 58 (G): 0.919 ----- ----- -0.716 ----- 1.916 RESID 59 (P): ----- -0.885 -0.930 4.311 -3.915 ----- RESID 60 (K): ----- -0.393 -1.766 1.786 -1.191 ----- RESID 61 (D): -5.346 0.634 0.957 -1.183 3.900 -1.099 RESID 62 (I): -6.727 1.486 0.650 -3.703 3.448 -0.866 RESID 63 (F): 0.277 0.971 ----- -5.274 3.198 1.053 RESID 64 (P): ----- 0.362 -4.573 0.227 -0.696 ----- RESID 65 (Y): 2.735 0.195 -3.382 0.055 0.778 0.422 RESID 66 (S): 2.786 -0.872 -1.801 3.388 -0.784 1.269 RESID 67 (E): -0.692 0.038 -2.554 0.492 -0.643 0.938 RESID 68 (N): 3.137 -0.073 0.329 1.830 2.759 -0.407 RESID 69 (K): 3.144 -0.176 -1.954 4.059 ----- -0.943 RESID 70 (E): 0.712 -0.768 1.140 5.732 -2.215 0.267 RESID 71 (K): ----- -0.565 -1.975 3.064 -0.990 ----- RESID 72 (Y): -10.540 0.439 -1.957 -3.874 -1.600 -0.939 RESID 73 (G): 2.713 ----- 4.647 2.084 ----- -0.069 RESID 74 (K): 0.197 ----- ----- -0.761 -0.783 -0.499 RESID 75 (P): ----- 0.088 -3.136 -1.655 0.656 ----- RESID 76 (N): 1.657 -0.045 -0.689 2.775 ----- -0.421 RESID 77 (K): -9.223 0.160 -2.396 -0.288 0.177 0.601 RESID 78 (R): 1.249 0.286 -1.200 -1.709 0.267 0.218 RESID 79 (K): 8.919 -0.224 -1.087 2.977 -1.057 1.007 RESID 80 (G): 4.451 ----- 1.997 0.832 ----- 0.603 RESID 81 (F): 5.458 -1.151 -2.235 4.194 1.133 0.486 RESID 82 (N): 2.207 0.080 -5.377 -0.404 -2.158 0.806 RESID 83 (E): 6.373 0.094 -6.602 1.363 -1.044 1.564 RESID 84 (G): 5.125 ----- 1.417 0.106 ----- 1.045 RESID 85 (L): 0.984 -0.032 -5.283 -0.038 -2.305 0.944 RESID 86 (W): 0.494 -0.128 -4.572 3.550 -1.068 0.151 RESID 87 (E): 1.655 -1.313 -2.067 6.914 0.549 1.246 RESID 88 (I): ----- -1.776 0.709 2.891 -1.147 ----- RESID 89 (D): -4.126 0.062 -3.447 -1.748 2.212 -2.209 RESID 90 (N): -0.617 -0.013 -0.300 -2.000 2.483 -0.363 RESID 91 (N): 3.552 0.087 ----- -2.503 0.276 1.540 RESID 92 (P): ----- 0.080 -2.972 0.596 -0.432 ----- DATA CS_STAT_INFO N RMS: 5.410 ppm Count: 66 Average Difference: -0.373 +/- 5.438 ppm DATA CS_STAT_INFO HA RMS: 0.673 ppm Count: 94 Average Difference: 0.039 +/- 0.675 ppm DATA CS_STAT_INFO C RMS: 2.584 ppm Count: 78 Average Difference: -0.042 +/- 2.601 ppm DATA CS_STAT_INFO CA RMS: 2.590 ppm Count: 89 Average Difference: -0.371 +/- 2.578 ppm DATA CS_STAT_INFO CB RMS: 2.355 ppm Count: 73 Average Difference: -0.300 +/- 2.352 ppm DATA CS_STAT_INFO HN RMS: 0.917 ppm Count: 66 Average Difference: -0.273 +/- 0.882 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.686 4.402 RESID 3 (G): CA 45.330 45.330 44.176 1.154 RESID 4 (S): N 115.847 115.847 114.152 1.695 RESID 4 (S): HA 4.480 4.480 4.620 -0.140 RESID 4 (S): C 177.991 177.991 172.020 5.971 RESID 4 (S): CA 58.742 58.742 58.625 0.117 RESID 4 (S): CB 63.820 63.820 64.900 -1.080 RESID 4 (S): H 8.207 8.207 7.520 0.687 RESID 5 (M): N 125.867 125.867 122.418 3.449 RESID 5 (M): HA 4.580 4.580 4.597 -0.017 RESID 5 (M): C 174.825 174.825 176.204 -1.379 RESID 5 (M): CA 54.733 54.733 54.309 0.424 RESID 5 (M): CB 33.527 33.527 35.506 -1.979 RESID 5 (M): H 8.148 8.148 8.622 -0.474 RESID 6 (T): N 115.828 115.828 115.323 0.505 RESID 6 (T): HA 3.903 3.903 4.437 -0.534 RESID 6 (T): C 176.930 176.930 172.899 4.031 RESID 6 (T): CA 63.034 63.034 60.897 2.137 RESID 6 (T): CB 69.308 69.308 68.632 0.676 RESID 6 (T): H 8.408 8.408 8.367 0.041 RESID 7 (R): HA 4.276 4.276 4.246 0.030 RESID 7 (R): C 176.546 176.546 176.263 0.283 RESID 7 (R): CA 55.813 55.813 56.447 -0.634 RESID 7 (R): CB 30.556 30.556 30.513 0.043 RESID 8 (D): N 121.762 121.762 125.509 -3.747 RESID 8 (D): HA 4.537 4.537 4.144 0.393 RESID 8 (D): C 177.750 177.750 175.094 2.656 RESID 8 (D): CA 54.117 54.117 54.851 -0.734 RESID 8 (D): H 8.066 8.066 8.409 -0.343 RESID 9 (F): N 119.991 119.991 119.322 0.669 RESID 9 (F): HA 4.734 4.734 5.006 -0.272 RESID 9 (F): C 176.838 176.838 175.408 1.430 RESID 9 (F): CA 58.303 58.303 57.403 0.901 RESID 9 (F): CB 41.594 41.594 40.877 0.717 RESID 9 (F): H 8.103 8.103 7.580 0.523 RESID 10 (K): N 122.957 122.957 123.819 -0.862 RESID 10 (K): CA 53.167 53.167 56.092 -2.925 RESID 10 (K): CB 33.495 33.495 32.000 1.495 RESID 10 (K): H 9.087 9.087 8.797 0.290 RESID 11 (P): HA 3.903 3.903 4.976 -1.073 RESID 11 (P): C 173.988 173.988 174.700 -0.712 RESID 11 (P): CA 63.874 63.874 61.379 2.495 RESID 11 (P): CB 31.623 31.623 34.959 -3.336 RESID 12 (G): N 115.413 115.413 111.062 4.351 RESID 12 (G): C 176.966 176.966 172.536 4.430 RESID 12 (G): CA 44.651 44.651 42.303 2.349 RESID 12 (G): H 9.667 9.667 8.772 0.895 RESID 13 (D): N 122.208 122.208 128.821 -6.613 RESID 13 (D): HA 4.601 4.601 4.970 -0.369 RESID 13 (D): C 176.244 176.244 174.452 1.792 RESID 13 (D): CA 55.870 55.870 52.141 3.729 RESID 13 (D): CB 40.794 40.794 42.782 -1.988 RESID 13 (D): H 8.303 8.303 8.577 -0.274 RESID 14 (L): N 121.306 121.306 126.585 -5.279 RESID 14 (L): HA 4.982 4.982 4.545 0.437 RESID 14 (L): C 173.461 173.461 176.262 -2.801 RESID 14 (L): CA 54.516 54.516 53.892 0.624 RESID 14 (L): CB 40.999 40.999 41.696 -0.697 RESID 14 (L): H 8.618 8.618 7.736 0.882 RESID 15 (I): N 118.806 118.806 126.444 -7.638 RESID 15 (I): HA 5.356 5.356 4.213 1.143 RESID 15 (I): C 175.982 175.982 176.048 -0.066 RESID 15 (I): CA 60.481 60.481 61.498 -1.016 RESID 15 (I): CB 44.142 44.142 39.955 4.187 RESID 15 (I): H 8.864 8.864 8.529 0.335 RESID 16 (F): N 112.472 112.472 123.233 -10.761 RESID 16 (F): HA 5.306 5.306 4.318 0.988 RESID 16 (F): C 176.239 176.239 176.234 0.005 RESID 16 (F): CA 58.603 58.603 58.776 -0.173 RESID 16 (F): CB 43.305 43.305 38.029 5.276 RESID 16 (F): H 9.411 9.411 8.549 0.862 RESID 17 (A): N 123.889 123.889 127.361 -3.472 RESID 17 (A): HA 5.348 5.348 3.624 1.724 RESID 17 (A): C 174.426 174.426 176.375 -1.949 RESID 17 (A): CA 50.062 50.062 51.669 -1.607 RESID 17 (A): H 9.658 9.658 8.492 1.166 RESID 18 (K): N 127.760 127.760 121.256 6.504 RESID 18 (K): HA 4.697 4.697 4.737 -0.040 RESID 18 (K): C 178.554 178.554 174.535 4.019 RESID 18 (K): CA 53.893 53.893 52.240 1.653 RESID 18 (K): CB 35.291 35.291 32.700 2.591 RESID 18 (K): H 9.421 9.421 7.409 2.012 RESID 19 (M): HA 4.656 4.656 4.346 0.310 RESID 19 (M): C 175.741 175.741 174.814 0.927 RESID 19 (M): CA 53.916 53.916 54.743 -0.827 RESID 19 (M): CB 35.799 35.799 33.637 2.162 RESID 20 (K): N 124.062 124.062 118.309 5.753 RESID 20 (K): CA 58.585 58.585 57.254 1.331 RESID 20 (K): CB 31.978 31.978 32.267 -0.289 RESID 20 (K): H 8.645 8.645 8.150 0.495 RESID 21 (G): C 176.205 176.205 171.966 4.239 RESID 21 (G): CA 45.142 45.142 41.834 3.308 RESID 22 (Y): HA 4.573 4.573 4.585 -0.012 RESID 22 (Y): CA 55.748 55.748 57.673 -1.925 RESID 22 (Y): CB 41.331 41.331 38.389 2.942 RESID 23 (P): HA 4.759 4.759 4.989 -0.230 RESID 23 (P): C 174.587 174.587 175.025 -0.438 RESID 23 (P): CA 62.072 62.072 61.766 0.306 RESID 23 (P): CB 31.077 31.077 35.070 -3.993 RESID 24 (H): N 119.190 119.190 115.967 3.223 RESID 24 (H): HA 3.983 3.983 5.549 -1.566 RESID 24 (H): C 175.555 175.555 173.930 1.625 RESID 24 (H): CA 60.973 60.973 54.252 6.721 RESID 24 (H): CB 30.689 30.689 32.984 -2.295 RESID 24 (H): H 8.158 8.158 8.487 -0.329 RESID 25 (W): N 127.435 127.435 122.257 5.178 RESID 25 (W): HA 3.760 3.760 5.267 -1.507 RESID 25 (W): CA 55.890 55.890 57.211 -1.321 RESID 25 (W): CB 32.879 32.879 30.988 1.891 RESID 25 (W): H 9.211 9.211 8.699 0.512 RESID 26 (P): HA 4.217 4.217 4.533 -0.316 RESID 26 (P): C 176.279 176.279 175.957 0.322 RESID 26 (P): CA 63.140 63.140 61.888 1.252 RESID 26 (P): CB 32.171 32.171 34.170 -1.999 RESID 27 (A): N 130.162 130.162 125.950 4.212 RESID 27 (A): HA 4.981 4.981 4.242 0.739 RESID 27 (A): C 177.227 177.227 177.373 -0.146 RESID 27 (A): CA 52.574 52.574 51.644 0.930 RESID 27 (A): CB 23.239 23.239 20.369 2.870 RESID 27 (A): H 9.394 9.394 8.283 1.111 RESID 28 (R): N 117.381 117.381 118.517 -1.136 RESID 28 (R): HA 5.421 5.421 4.479 0.942 RESID 28 (R): C 176.465 176.465 175.472 0.993 RESID 28 (R): CA 53.662 53.662 55.065 -1.403 RESID 28 (R): CB 35.058 35.058 29.898 5.160 RESID 28 (R): H 8.806 8.806 8.370 0.436 RESID 29 (V): HA 4.109 4.109 4.251 -0.142 RESID 29 (V): C 175.996 175.996 174.526 1.470 RESID 29 (V): CA 62.810 62.810 61.755 1.055 RESID 29 (V): CB 31.108 31.108 32.744 -1.636 RESID 30 (D): N 133.830 133.830 116.290 17.540 RESID 30 (D): HA 5.198 5.198 4.617 0.581 RESID 30 (D): C 176.207 176.207 176.340 -0.133 RESID 30 (D): CA 53.007 53.007 53.244 -0.237 RESID 30 (D): CB 44.130 44.130 40.583 3.547 RESID 30 (D): H 8.892 8.892 8.358 0.534 RESID 31 (E): N 115.905 115.905 123.158 -7.253 RESID 31 (E): HA 4.409 4.409 3.965 0.444 RESID 31 (E): C 175.192 175.192 176.206 -1.014 RESID 31 (E): CA 55.389 55.389 56.094 -0.705 RESID 31 (E): H 7.966 7.966 8.973 -1.007 RESID 32 (V): N 122.794 122.794 116.939 5.855 RESID 32 (V): HA 4.303 4.303 3.731 0.572 RESID 32 (V): CA 60.408 60.408 62.598 -2.190 RESID 32 (V): CB 32.333 32.333 31.092 1.241 RESID 32 (V): H 8.702 8.702 8.272 0.430 RESID 33 (P): HA 4.572 4.572 4.147 0.425 RESID 33 (P): C 175.366 175.366 178.170 -2.804 RESID 33 (P): CA 63.702 63.702 65.240 -1.538 RESID 33 (P): CB 32.736 32.736 31.888 0.848 RESID 34 (D): N 119.187 119.187 117.912 1.275 RESID 34 (D): HA 4.679 4.679 4.830 -0.151 RESID 34 (D): C 175.713 175.713 173.843 1.870 RESID 34 (D): CA 53.013 53.013 52.616 0.397 RESID 34 (D): CB 40.850 40.850 41.093 -0.243 RESID 34 (D): H 8.686 8.686 7.920 0.766 RESID 35 (G): C 177.458 177.458 172.953 4.505 RESID 35 (G): CA 45.507 45.507 43.816 1.691 RESID 36 (A): HA 4.404 4.404 4.259 0.145 RESID 36 (A): CA 52.010 52.010 51.773 0.237 RESID 36 (A): CB 19.909 19.909 19.729 0.180 RESID 37 (V): N 119.594 119.594 122.171 -2.577 RESID 37 (V): HA 3.932 3.932 4.106 -0.174 RESID 37 (V): C 175.966 175.966 175.631 0.335 RESID 37 (V): CA 62.810 62.810 64.078 -1.268 RESID 37 (V): CB 32.267 32.267 32.693 -0.426 RESID 37 (V): H 8.037 8.037 8.512 -0.475 RESID 38 (K): N 125.676 125.676 118.511 7.165 RESID 38 (K): C 173.865 173.865 175.317 -1.452 RESID 38 (K): CA 54.278 54.278 56.496 -2.218 RESID 38 (K): CB 31.740 31.740 33.359 -1.619 RESID 38 (K): H 8.292 8.292 8.415 -0.123 RESID 40 (P): HA 4.387 4.387 5.314 -0.927 RESID 40 (P): C 175.535 175.535 175.074 0.461 RESID 40 (P): CA 62.330 62.330 59.213 3.117 RESID 40 (P): CB 32.086 32.086 32.608 -0.522 RESID 41 (T): HA 4.027 4.027 4.502 -0.475 RESID 41 (T): C 176.795 176.795 173.173 3.622 RESID 41 (T): CA 63.693 63.693 62.218 1.475 RESID 41 (T): CB 69.370 69.370 68.926 0.444 RESID 42 (N): N 118.513 118.513 122.513 -4.000 RESID 42 (N): HA 4.530 4.530 5.306 -0.776 RESID 42 (N): C 177.230 177.230 175.153 2.077 RESID 42 (N): CA 56.373 56.373 50.364 6.009 RESID 42 (N): CB 37.618 37.618 37.860 -0.242 RESID 42 (N): H 8.752 8.752 8.843 -0.091 RESID 43 (K): N 115.898 115.898 128.994 -13.096 RESID 43 (K): HA 4.710 4.710 4.574 0.136 RESID 43 (K): C 177.032 177.032 176.025 1.007 RESID 43 (K): CA 54.957 54.957 54.883 0.074 RESID 43 (K): CB 36.600 36.600 32.212 4.388 RESID 43 (K): H 7.723 7.723 8.802 -1.079 RESID 44 (L): N 121.006 121.006 129.788 -8.782 RESID 44 (L): HA 5.000 5.000 4.323 0.677 RESID 44 (L): CA 51.842 51.842 54.096 -2.254 RESID 44 (L): CB 44.418 44.418 40.739 3.679 RESID 44 (L): H 9.063 9.063 8.446 0.617 RESID 45 (P): HA 4.392 4.392 4.387 0.005 RESID 45 (P): C 177.051 177.051 177.441 -0.390 RESID 45 (P): CA 62.000 62.000 63.953 -1.953 RESID 45 (P): CB 30.737 30.737 32.333 -1.596 RESID 46 (I): N 125.996 125.996 125.254 0.742 RESID 46 (I): HA 4.564 4.564 3.573 0.991 RESID 46 (I): C 176.985 176.985 175.344 1.641 RESID 46 (I): CA 57.051 57.051 62.339 -5.288 RESID 46 (I): H 8.908 8.908 8.545 0.363 RESID 47 (F): N 128.276 128.276 116.534 11.742 RESID 47 (F): HA 4.827 4.827 4.465 0.362 RESID 47 (F): C 177.835 177.835 175.928 1.907 RESID 47 (F): CA 56.099 56.099 56.673 -0.574 RESID 47 (F): CB 41.217 41.217 40.260 0.957 RESID 47 (F): H 8.739 8.739 7.472 1.267 RESID 48 (F): N 125.953 125.953 118.225 7.728 RESID 48 (F): HA 4.251 4.251 3.940 0.311 RESID 48 (F): C 175.869 175.869 174.694 1.175 RESID 48 (F): CA 56.744 56.744 59.587 -2.843 RESID 48 (F): CB 38.835 38.835 36.690 2.145 RESID 48 (F): H 8.545 8.545 7.849 0.696 RESID 49 (F): N 122.197 122.197 116.771 5.426 RESID 49 (F): HA 4.400 4.400 4.609 -0.209 RESID 49 (F): C 174.016 174.016 174.698 -0.682 RESID 49 (F): CA 59.916 59.916 55.991 3.925 RESID 49 (F): CB 39.799 39.799 41.776 -1.977 RESID 49 (F): H 8.619 8.619 7.262 1.357 RESID 50 (G): N 114.083 114.083 107.212 6.871 RESID 50 (G): C 175.636 175.636 173.072 2.564 RESID 50 (G): CA 46.718 46.718 43.714 3.004 RESID 50 (G): H 10.329 10.329 8.099 2.230 RESID 51 (T): N 111.210 111.210 117.885 -6.675 RESID 51 (T): HA 3.980 3.980 4.523 -0.543 RESID 51 (T): C 175.588 175.588 172.058 3.530 RESID 51 (T): CA 62.223 62.223 61.223 1.000 RESID 51 (T): CB 68.346 68.346 72.020 -3.674 RESID 51 (T): H 7.882 7.882 8.461 -0.579 RESID 52 (H): N 115.544 115.544 120.436 -4.892 RESID 52 (H): HA 3.712 3.712 5.479 -1.767 RESID 52 (H): C 177.717 177.717 175.269 2.448 RESID 52 (H): CA 54.860 54.860 54.588 0.272 RESID 52 (H): CB 26.388 26.388 30.279 -3.892 RESID 52 (H): H 7.791 7.791 8.529 -0.738 RESID 53 (E): N 117.517 117.517 123.172 -5.655 RESID 53 (E): HA 4.298 4.298 4.770 -0.472 RESID 53 (E): C 176.958 176.958 176.429 0.529 RESID 53 (E): CA 55.403 55.403 55.105 0.298 RESID 53 (E): CB 31.588 31.588 33.506 -1.918 RESID 53 (E): H 6.795 6.795 8.526 -1.731 RESID 54 (T): N 111.182 111.182 116.502 -5.320 RESID 54 (T): HA 5.648 5.648 4.383 1.265 RESID 54 (T): C 177.234 177.234 174.405 2.829 RESID 54 (T): CA 59.894 59.894 61.409 -1.515 RESID 54 (T): H 8.139 8.139 8.754 -0.615 RESID 55 (A): HA 4.403 4.403 4.208 0.195 RESID 55 (A): C 176.601 176.601 178.097 -1.496 RESID 55 (A): CA 51.079 51.079 53.233 -2.154 RESID 55 (A): CB 23.285 23.285 19.050 4.235 RESID 56 (F): N 118.058 118.058 113.562 4.496 RESID 56 (F): HA 5.678 5.678 4.581 1.097 RESID 56 (F): C 175.962 175.962 174.991 0.971 RESID 56 (F): CA 56.008 56.008 59.058 -3.050 RESID 56 (F): CB 39.995 39.995 37.686 2.309 RESID 56 (F): H 8.523 8.523 8.304 0.219 RESID 57 (L): N 123.344 123.344 120.586 2.758 RESID 57 (L): HA 4.929 4.929 4.703 0.226 RESID 57 (L): C 175.584 175.584 174.974 0.610 RESID 57 (L): CA 53.463 53.463 55.388 -1.925 RESID 57 (L): CB 46.545 46.545 44.128 2.417 RESID 57 (L): H 8.579 8.579 7.594 0.985 RESID 58 (G): N 108.499 108.499 107.330 1.169 RESID 58 (G): CA 43.755 43.755 44.230 -0.475 RESID 58 (G): H 9.318 9.318 7.328 1.990 RESID 59 (P): HA 4.048 4.048 4.937 -0.889 RESID 59 (P): C 173.763 173.763 174.694 -0.931 RESID 59 (P): CA 64.770 64.770 60.509 4.261 RESID 59 (P): CB 31.889 31.889 35.800 -3.911 RESID 60 (K): HA 4.191 4.191 4.563 -0.372 RESID 60 (K): C 174.842 174.842 176.571 -1.729 RESID 60 (K): CA 57.875 57.875 56.075 1.800 RESID 60 (K): CB 31.576 31.576 32.711 -1.135 RESID 61 (D): N 117.768 117.768 123.024 -5.256 RESID 61 (D): HA 4.973 4.973 4.289 0.684 RESID 61 (D): C 178.178 178.178 177.079 1.099 RESID 61 (D): CA 54.687 54.687 55.674 -0.987 RESID 61 (D): CB 43.555 43.555 39.728 3.827 RESID 61 (D): H 7.722 7.722 8.750 -1.028 RESID 62 (I): N 114.244 114.244 121.820 -7.576 RESID 62 (I): HA 4.891 4.891 3.411 1.480 RESID 62 (I): C 178.027 178.027 177.266 0.761 RESID 62 (I): CA 59.994 59.994 63.611 -3.618 RESID 62 (I): CB 40.652 40.652 37.054 3.598 RESID 62 (I): H 6.784 6.784 7.612 -0.828 RESID 63 (F): N 119.819 119.819 120.363 -0.544 RESID 63 (F): HA 5.214 5.214 4.251 0.963 RESID 63 (F): CA 54.735 54.735 60.161 -5.426 RESID 63 (F): CB 42.122 42.122 38.904 3.218 RESID 63 (F): H 8.734 8.734 7.769 0.965 RESID 64 (P): HA 4.771 4.771 4.347 0.424 RESID 64 (P): C 174.036 174.036 178.286 -4.250 RESID 64 (P): CA 64.474 64.474 64.276 0.198 RESID 64 (P): CB 32.662 32.662 32.973 -0.311 RESID 65 (Y): N 124.335 124.335 121.601 2.734 RESID 65 (Y): HA 4.530 4.530 4.329 0.201 RESID 65 (Y): C 173.944 173.944 177.260 -3.316 RESID 65 (Y): CA 61.205 61.205 61.099 0.106 RESID 65 (Y): CB 38.844 38.844 38.177 0.667 RESID 65 (Y): H 8.359 8.359 7.887 0.472 RESID 66 (S): N 114.836 114.836 112.404 2.432 RESID 66 (S): HA 3.505 3.505 4.396 -0.891 RESID 66 (S): C 173.697 173.697 175.555 -1.858 RESID 66 (S): CA 63.078 63.078 59.836 3.243 RESID 66 (S): CB 62.223 62.223 62.620 -0.397 RESID 66 (S): H 8.974 8.974 7.706 1.268 RESID 67 (E): N 118.013 118.013 118.504 -0.491 RESID 67 (E): HA 4.210 4.210 4.172 0.038 RESID 67 (E): C 174.961 174.961 177.548 -2.587 RESID 67 (E): CA 58.330 58.330 57.903 0.427 RESID 67 (E): CB 30.205 30.205 30.859 -0.654 RESID 67 (E): H 8.817 8.817 7.866 0.951 RESID 68 (N): N 113.942 113.942 110.817 3.125 RESID 68 (N): HA 5.015 5.015 5.082 -0.067 RESID 68 (N): C 176.626 176.626 176.278 0.348 RESID 68 (N): CA 53.768 53.768 51.858 1.910 RESID 68 (N): CB 41.948 41.948 39.132 2.816 RESID 68 (N): H 7.448 7.448 7.854 -0.406 RESID 69 (K): N 124.584 124.584 121.527 3.057 RESID 69 (K): HA 3.794 3.794 3.966 -0.172 RESID 69 (K): C 173.330 173.330 175.324 -1.994 RESID 69 (K): CA 61.225 61.225 57.165 4.060 RESID 69 (K): H 7.592 7.592 8.520 -0.928 RESID 70 (E): N 118.408 118.408 117.890 0.518 RESID 70 (E): HA 4.005 4.005 4.808 -0.803 RESID 70 (E): C 174.588 174.588 173.475 1.113 RESID 70 (E): CA 58.695 58.695 53.118 5.577 RESID 70 (E): CB 28.928 28.928 31.304 -2.376 RESID 70 (E): H 8.478 8.478 8.221 0.257 RESID 71 (K): HA 3.847 3.847 4.436 -0.589 RESID 71 (K): C 173.420 173.420 175.369 -1.949 RESID 71 (K): CA 58.718 58.718 55.553 3.165 RESID 71 (K): CB 32.964 32.964 34.078 -1.114 RESID 72 (Y): N 112.358 112.358 122.350 -9.992 RESID 72 (Y): HA 4.790 4.790 4.314 0.476 RESID 72 (Y): C 174.442 174.442 175.655 -1.213 RESID 72 (Y): CA 55.287 55.287 59.348 -4.061 RESID 72 (Y): CB 37.244 37.244 39.061 -1.817 RESID 72 (Y): H 7.341 7.341 8.479 -1.138 RESID 73 (G): N 110.612 110.612 107.552 3.060 RESID 73 (G): C 177.982 177.982 173.590 4.392 RESID 73 (G): CA 46.623 46.623 44.309 2.314 RESID 73 (G): H 8.076 8.076 8.406 -0.330 RESID 74 (K): N 121.009 121.009 120.537 0.472 RESID 74 (K): CA 53.465 53.465 53.985 -0.520 RESID 74 (K): CB 32.440 32.440 32.660 -0.220 RESID 74 (K): H 7.411 7.411 7.875 -0.464 RESID 75 (P): HA 4.452 4.452 4.203 0.249 RESID 75 (P): C 174.959 174.959 178.388 -3.429 RESID 75 (P): CA 62.861 62.861 64.520 -1.659 RESID 75 (P): CB 32.407 32.407 31.924 0.483 RESID 76 (N): N 121.045 121.045 121.111 -0.066 RESID 76 (N): HA 4.445 4.445 4.392 0.053 RESID 76 (N): C 174.145 174.145 174.553 -0.408 RESID 76 (N): CA 55.701 55.701 52.861 2.840 RESID 76 (N): H 8.474 8.474 8.771 -0.297 RESID 77 (K): N 111.466 111.466 120.464 -8.998 RESID 77 (K): HA 4.369 4.369 4.174 0.195 RESID 77 (K): C 173.881 173.881 176.691 -2.810 RESID 77 (K): CA 55.995 55.995 56.368 -0.373 RESID 77 (K): CB 32.538 32.538 32.349 0.188 RESID 77 (K): H 8.543 8.543 7.926 0.617 RESID 78 (R): N 122.233 122.233 119.598 2.635 RESID 78 (R): HA 4.286 4.286 3.951 0.335 RESID 78 (R): C 173.652 173.652 174.481 -0.829 RESID 78 (R): CA 55.780 55.780 57.107 -1.327 RESID 78 (R): CB 29.554 29.554 29.461 0.093 RESID 78 (R): H 8.864 8.864 8.769 0.095 RESID 79 (K): N 128.197 128.197 119.682 8.515 RESID 79 (K): HA 4.221 4.221 4.537 -0.316 RESID 79 (K): C 174.336 174.336 175.934 -1.598 RESID 79 (K): CA 58.986 58.986 55.961 3.025 RESID 79 (K): CB 32.072 32.072 32.887 -0.815 RESID 79 (K): H 8.927 8.927 8.178 0.749 RESID 80 (G): N 114.730 114.730 109.644 5.086 RESID 80 (G): C 176.536 176.536 174.809 1.727 RESID 80 (G): CA 45.992 45.992 45.875 0.117 RESID 80 (G): H 8.943 8.943 8.643 0.300 RESID 81 (F): N 123.770 123.770 118.801 4.969 RESID 81 (F): HA 3.336 3.336 4.349 -1.013 RESID 81 (F): C 174.037 174.037 176.321 -2.284 RESID 81 (F): CA 63.094 63.094 59.478 3.616 RESID 81 (F): CB 39.823 39.823 38.850 0.973 RESID 81 (F): H 8.281 8.281 8.105 0.176 RESID 82 (N): N 119.812 119.812 116.602 3.210 RESID 82 (N): HA 4.458 4.458 4.310 0.148 RESID 82 (N): C 171.290 171.290 176.596 -5.306 RESID 82 (N): CA 56.060 56.060 56.127 -0.067 RESID 82 (N): CB 36.390 36.390 38.409 -2.019 RESID 82 (N): H 9.145 9.145 8.589 0.556 RESID 83 (E): N 124.411 124.411 118.655 5.756 RESID 83 (E): HA 4.186 4.186 4.066 0.120 RESID 83 (E): C 172.222 172.222 178.682 -6.460 RESID 83 (E): CA 60.922 60.922 59.171 1.751 RESID 83 (E): CB 28.132 28.132 29.804 -1.672 RESID 83 (E): H 9.560 9.560 7.702 1.858 RESID 84 (G): N 111.388 111.388 106.319 5.069 RESID 84 (G): C 176.445 176.445 174.835 1.610 RESID 84 (G): CA 46.727 46.727 46.732 -0.005 RESID 84 (G): H 8.364 8.364 7.379 0.985 RESID 85 (L): N 121.153 121.153 120.821 0.332 RESID 85 (L): HA 4.236 4.236 4.234 0.002 RESID 85 (L): C 172.285 172.285 177.661 -5.376 RESID 85 (L): CA 56.795 56.795 57.131 -0.336 RESID 85 (L): CB 41.113 41.113 42.859 -1.746 RESID 85 (L): H 8.294 8.294 7.580 0.714 RESID 86 (W): N 118.898 118.898 118.611 0.287 RESID 86 (W): HA 4.161 4.161 4.294 -0.133 RESID 86 (W): C 171.741 171.741 176.399 -4.658 RESID 86 (W): CA 62.153 62.153 58.493 3.660 RESID 86 (W): CB 28.424 28.424 29.672 -1.248 RESID 86 (W): H 7.783 7.783 7.436 0.347 RESID 87 (E): N 120.718 120.718 119.388 1.330 RESID 87 (E): HA 3.416 3.416 4.700 -1.284 RESID 87 (E): C 172.957 172.957 175.022 -2.065 RESID 87 (E): CA 60.122 60.122 53.298 6.824 RESID 87 (E): CB 31.021 31.021 30.415 0.606 RESID 87 (E): H 8.779 8.779 7.578 1.201 RESID 88 (I): HA 2.478 2.478 4.255 -1.777 RESID 88 (I): C 177.873 177.873 177.381 0.492 RESID 88 (I): CA 65.248 65.248 62.371 2.877 RESID 88 (I): CB 37.327 37.327 38.547 -1.220 RESID 89 (D): N 114.411 114.411 119.056 -4.645 RESID 89 (D): HA 4.589 4.589 4.511 0.078 RESID 89 (D): C 174.207 174.207 178.251 -4.044 RESID 89 (D): CA 54.740 54.740 56.607 -1.867 RESID 89 (D): CB 42.473 42.473 40.379 2.094 RESID 89 (D): H 5.911 5.911 7.997 -2.086 RESID 90 (N): N 114.358 114.358 114.313 0.045 RESID 90 (N): HA 4.420 4.420 4.323 0.097 RESID 90 (N): C 176.991 176.991 177.500 -0.509 RESID 90 (N): CA 54.855 54.855 56.497 -1.642 RESID 90 (N): CB 40.582 40.582 38.177 2.405 RESID 90 (N): H 7.480 7.480 7.821 -0.341 RESID 91 (N): N 119.185 119.185 116.170 3.015 RESID 91 (N): HA 5.006 5.006 4.845 0.161 RESID 91 (N): CA 51.624 51.624 54.982 -3.358 RESID 91 (N): CB 38.752 38.752 38.316 0.436 RESID 91 (N): H 9.238 9.238 7.869 1.369 RESID 92 (P): HA 4.296 4.296 4.309 -0.013 RESID 92 (P): C 173.690 173.690 176.779 -3.089 RESID 92 (P): CA 64.714 64.714 65.389 -0.675 RESID 92 (P): CB 31.781 31.781 32.996 -1.215 N HA C CA CB H RESID 4 (S): 1.695 -0.140 5.971 0.117 -1.080 0.687 RESID 5 (M): 3.449 -0.017 -1.379 0.424 -1.979 -0.474 RESID 6 (T): 0.505 -0.534 4.031 2.137 0.676 0.041 RESID 7 (R): ----- 0.030 0.283 -0.634 0.043 ----- RESID 8 (D): -3.747 0.393 2.656 -0.734 ----- -0.343 RESID 9 (F): 0.669 -0.272 1.430 0.901 0.717 0.523 RESID 10 (K): -0.862 ----- ----- -2.925 1.495 0.290 RESID 11 (P): ----- -1.073 -0.712 2.495 -3.336 ----- RESID 12 (G): 4.351 ----- 4.430 2.349 ----- 0.895 RESID 13 (D): -6.613 -0.369 1.792 3.729 -1.988 -0.274 RESID 14 (L): -5.279 0.437 -2.801 0.624 -0.697 0.882 RESID 15 (I): -7.638 1.143 -0.066 -1.016 4.187 0.335 RESID 16 (F): -10.761 0.988 0.005 -0.173 5.276 0.862 RESID 17 (A): -3.472 1.724 -1.949 -1.607 ----- 1.166 RESID 18 (K): 6.504 -0.040 4.019 1.653 2.591 2.012 RESID 19 (M): ----- 0.310 0.927 -0.827 2.162 ----- RESID 20 (K): 5.753 ----- ----- 1.331 -0.289 0.495 RESID 21 (G): ----- ----- 4.239 3.308 ----- ----- RESID 22 (Y): ----- -0.012 ----- -1.925 2.942 ----- RESID 23 (P): ----- -0.230 -0.438 0.306 -3.993 ----- RESID 24 (H): 3.223 -1.566 1.625 6.721 -2.295 -0.329 RESID 25 (W): 5.178 -1.507 ----- -1.321 1.891 0.512 RESID 26 (P): ----- -0.316 0.322 1.252 -1.999 ----- RESID 27 (A): 4.212 0.739 -0.146 0.930 2.870 1.111 RESID 28 (R): -1.136 0.942 0.993 -1.403 5.160 0.436 RESID 29 (V): ----- -0.142 1.470 1.055 -1.636 ----- RESID 30 (D): 17.540 0.581 -0.133 -0.237 3.547 0.534 RESID 31 (E): -7.253 0.444 -1.014 -0.705 ----- -1.007 RESID 32 (V): 5.855 0.572 ----- -2.190 1.241 0.430 RESID 33 (P): ----- 0.425 -2.804 -1.538 0.848 ----- RESID 34 (D): 1.275 -0.151 1.870 0.397 -0.243 0.766 RESID 35 (G): ----- ----- 4.505 1.691 ----- ----- RESID 36 (A): ----- 0.145 ----- 0.237 0.180 ----- RESID 37 (V): -2.577 -0.174 0.335 -1.268 -0.426 -0.475 RESID 38 (K): 7.165 ----- -1.452 -2.218 -1.619 -0.123 RESID 40 (P): ----- -0.927 0.461 3.117 -0.522 ----- RESID 41 (T): ----- -0.475 3.622 1.475 0.444 ----- RESID 42 (N): -4.000 -0.776 2.077 6.009 -0.242 -0.091 RESID 43 (K): -13.096 0.136 1.007 0.074 4.388 -1.079 RESID 44 (L): -8.782 0.677 ----- -2.254 3.679 0.617 RESID 45 (P): ----- 0.005 -0.390 -1.953 -1.596 ----- RESID 46 (I): 0.742 0.991 1.641 -5.288 ----- 0.363 RESID 47 (F): 11.742 0.362 1.907 -0.574 0.957 1.267 RESID 48 (F): 7.728 0.311 1.175 -2.843 2.145 0.696 RESID 49 (F): 5.426 -0.209 -0.682 3.925 -1.977 1.357 RESID 50 (G): 6.871 ----- 2.564 3.004 ----- 2.230 RESID 51 (T): -6.675 -0.543 3.530 1.000 -3.674 -0.579 RESID 52 (H): -4.892 -1.767 2.448 0.272 -3.892 -0.738 RESID 53 (E): -5.655 -0.472 0.529 0.298 -1.918 -1.731 RESID 54 (T): -5.320 1.265 2.829 -1.515 ----- -0.615 RESID 55 (A): ----- 0.195 -1.496 -2.154 4.235 ----- RESID 56 (F): 4.496 1.097 0.971 -3.050 2.309 0.219 RESID 57 (L): 2.758 0.226 0.610 -1.925 2.417 0.985 RESID 58 (G): 1.169 ----- ----- -0.475 ----- 1.990 RESID 59 (P): ----- -0.889 -0.931 4.261 -3.911 ----- RESID 60 (K): ----- -0.372 -1.729 1.800 -1.135 ----- RESID 61 (D): -5.256 0.684 1.099 -0.987 3.827 -1.028 RESID 62 (I): -7.576 1.480 0.761 -3.618 3.598 -0.828 RESID 63 (F): -0.544 0.963 ----- -5.426 3.218 0.965 RESID 64 (P): ----- 0.424 -4.250 0.198 -0.311 ----- RESID 65 (Y): 2.734 0.201 -3.316 0.106 0.667 0.472 RESID 66 (S): 2.432 -0.891 -1.858 3.243 -0.397 1.268 RESID 67 (E): -0.491 0.038 -2.587 0.427 -0.654 0.951 RESID 68 (N): 3.125 -0.067 0.348 1.910 2.816 -0.406 RESID 69 (K): 3.057 -0.172 -1.994 4.060 ----- -0.928 RESID 70 (E): 0.518 -0.803 1.113 5.577 -2.376 0.257 RESID 71 (K): ----- -0.589 -1.949 3.165 -1.114 ----- RESID 72 (Y): -9.992 0.476 -1.213 -4.061 -1.817 -1.138 RESID 73 (G): 3.060 ----- 4.392 2.314 ----- -0.330 RESID 74 (K): 0.472 ----- ----- -0.520 -0.220 -0.464 RESID 75 (P): ----- 0.249 -3.429 -1.659 0.483 ----- RESID 76 (N): -0.066 0.053 -0.408 2.840 ----- -0.297 RESID 77 (K): -8.998 0.195 -2.810 -0.373 0.188 0.617 RESID 78 (R): 2.635 0.335 -0.829 -1.327 0.093 0.095 RESID 79 (K): 8.515 -0.316 -1.598 3.025 -0.815 0.749 RESID 80 (G): 5.086 ----- 1.727 0.117 ----- 0.300 RESID 81 (F): 4.969 -1.013 -2.284 3.616 0.973 0.176 RESID 82 (N): 3.210 0.148 -5.306 -0.067 -2.019 0.556 RESID 83 (E): 5.756 0.120 -6.460 1.751 -1.672 1.858 RESID 84 (G): 5.069 ----- 1.610 -0.005 ----- 0.985 RESID 85 (L): 0.332 0.002 -5.376 -0.336 -1.746 0.714 RESID 86 (W): 0.287 -0.133 -4.658 3.660 -1.248 0.347 RESID 87 (E): 1.330 -1.284 -2.065 6.824 0.606 1.201 RESID 88 (I): ----- -1.777 0.492 2.877 -1.220 ----- RESID 89 (D): -4.645 0.078 -4.044 -1.867 2.094 -2.086 RESID 90 (N): 0.045 0.097 -0.509 -1.642 2.405 -0.341 RESID 91 (N): 3.015 0.161 ----- -3.358 0.436 1.369 RESID 92 (P): ----- -0.013 -3.089 -0.675 -1.215 ----- DATA CS_STAT_INFO N RMS: 5.682 ppm Count: 66 Average Difference: -0.434 +/- 5.709 ppm DATA CS_STAT_INFO HA RMS: 0.697 ppm Count: 94 Average Difference: 0.031 +/- 0.700 ppm DATA CS_STAT_INFO C RMS: 2.574 ppm Count: 78 Average Difference: -0.052 +/- 2.591 ppm DATA CS_STAT_INFO CA RMS: 2.504 ppm Count: 89 Average Difference: -0.394 +/- 2.487 ppm DATA CS_STAT_INFO CB RMS: 2.285 ppm Count: 73 Average Difference: -0.281 +/- 2.283 ppm DATA CS_STAT_INFO HN RMS: 0.919 ppm Count: 66 Average Difference: -0.286 +/- 0.880 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.732 4.356 RESID 3 (G): CA 45.330 45.330 46.021 -0.691 RESID 4 (S): N 115.847 115.847 110.737 5.110 RESID 4 (S): HA 4.480 4.480 4.633 -0.153 RESID 4 (S): C 177.991 177.991 172.387 5.604 RESID 4 (S): CA 58.742 58.742 58.184 0.558 RESID 4 (S): CB 63.820 63.820 65.120 -1.300 RESID 4 (S): H 8.207 8.207 7.584 0.623 RESID 5 (M): N 125.867 125.867 121.791 4.076 RESID 5 (M): HA 4.580 4.580 4.579 0.001 RESID 5 (M): C 174.825 174.825 176.538 -1.713 RESID 5 (M): CA 54.733 54.733 55.512 -0.779 RESID 5 (M): CB 33.527 33.527 34.692 -1.165 RESID 5 (M): H 8.148 8.148 8.723 -0.575 RESID 6 (T): N 115.828 115.828 115.326 0.502 RESID 6 (T): HA 3.903 3.903 4.512 -0.609 RESID 6 (T): C 176.930 176.930 172.822 4.108 RESID 6 (T): CA 63.034 63.034 60.772 2.262 RESID 6 (T): CB 69.308 69.308 68.778 0.530 RESID 6 (T): H 8.408 8.408 8.469 -0.061 RESID 7 (R): HA 4.276 4.276 4.220 0.056 RESID 7 (R): C 176.546 176.546 176.375 0.171 RESID 7 (R): CA 55.813 55.813 56.371 -0.558 RESID 7 (R): CB 30.556 30.556 30.716 -0.160 RESID 8 (D): N 121.762 121.762 125.631 -3.869 RESID 8 (D): HA 4.537 4.537 4.199 0.338 RESID 8 (D): C 177.750 177.750 174.946 2.804 RESID 8 (D): CA 54.117 54.117 54.901 -0.784 RESID 8 (D): H 8.066 8.066 8.474 -0.408 RESID 9 (F): N 119.991 119.991 118.891 1.100 RESID 9 (F): HA 4.734 4.734 5.112 -0.378 RESID 9 (F): C 176.838 176.838 175.242 1.596 RESID 9 (F): CA 58.303 58.303 57.179 1.124 RESID 9 (F): CB 41.594 41.594 41.234 0.360 RESID 9 (F): H 8.103 8.103 7.623 0.480 RESID 10 (K): N 122.957 122.957 123.983 -1.026 RESID 10 (K): CA 53.167 53.167 55.908 -2.741 RESID 10 (K): CB 33.495 33.495 31.705 1.790 RESID 10 (K): H 9.087 9.087 8.962 0.125 RESID 11 (P): HA 3.903 3.903 4.953 -1.050 RESID 11 (P): C 173.988 173.988 174.695 -0.707 RESID 11 (P): CA 63.874 63.874 60.761 3.113 RESID 11 (P): CB 31.623 31.623 34.872 -3.249 RESID 12 (G): N 115.413 115.413 111.178 4.235 RESID 12 (G): C 176.966 176.966 172.640 4.326 RESID 12 (G): CA 44.651 44.651 42.052 2.599 RESID 12 (G): H 9.667 9.667 9.052 0.615 RESID 13 (D): N 122.208 122.208 128.618 -6.410 RESID 13 (D): HA 4.601 4.601 4.651 -0.050 RESID 13 (D): C 176.244 176.244 174.263 1.981 RESID 13 (D): CA 55.870 55.870 52.186 3.684 RESID 13 (D): CB 40.794 40.794 42.566 -1.772 RESID 13 (D): H 8.303 8.303 8.403 -0.100 RESID 14 (L): N 121.306 121.306 126.619 -5.313 RESID 14 (L): HA 4.982 4.982 4.581 0.401 RESID 14 (L): C 173.461 173.461 176.184 -2.723 RESID 14 (L): CA 54.516 54.516 53.648 0.868 RESID 14 (L): CB 40.999 40.999 41.966 -0.967 RESID 14 (L): H 8.618 8.618 7.711 0.907 RESID 15 (I): N 118.806 118.806 125.481 -6.675 RESID 15 (I): HA 5.356 5.356 4.323 1.033 RESID 15 (I): C 175.982 175.982 176.050 -0.068 RESID 15 (I): CA 60.481 60.481 60.793 -0.312 RESID 15 (I): CB 44.142 44.142 40.487 3.655 RESID 15 (I): H 8.864 8.864 8.540 0.324 RESID 16 (F): N 112.472 112.472 123.738 -11.266 RESID 16 (F): HA 5.306 5.306 4.277 1.029 RESID 16 (F): C 176.239 176.239 176.391 -0.152 RESID 16 (F): CA 58.603 58.603 59.330 -0.727 RESID 16 (F): CB 43.305 43.305 38.423 4.882 RESID 16 (F): H 9.411 9.411 8.684 0.727 RESID 17 (A): N 123.889 123.889 127.651 -3.762 RESID 17 (A): HA 5.348 5.348 3.690 1.658 RESID 17 (A): C 174.426 174.426 176.639 -2.213 RESID 17 (A): CA 50.062 50.062 51.646 -1.584 RESID 17 (A): H 9.658 9.658 8.587 1.071 RESID 18 (K): N 127.760 127.760 121.791 5.969 RESID 18 (K): HA 4.697 4.697 4.737 -0.040 RESID 18 (K): C 178.554 178.554 174.691 3.863 RESID 18 (K): CA 53.893 53.893 52.183 1.710 RESID 18 (K): CB 35.291 35.291 32.250 3.041 RESID 18 (K): H 9.421 9.421 7.370 2.051 RESID 19 (M): HA 4.656 4.656 4.613 0.043 RESID 19 (M): C 175.741 175.741 174.873 0.868 RESID 19 (M): CA 53.916 53.916 54.701 -0.785 RESID 19 (M): CB 35.799 35.799 33.678 2.120 RESID 20 (K): N 124.062 124.062 117.728 6.334 RESID 20 (K): CA 58.585 58.585 55.918 2.667 RESID 20 (K): CB 31.978 31.978 33.032 -1.054 RESID 20 (K): H 8.645 8.645 8.041 0.604 RESID 21 (G): C 176.205 176.205 172.160 4.045 RESID 21 (G): CA 45.142 45.142 41.797 3.345 RESID 22 (Y): HA 4.573 4.573 4.807 -0.234 RESID 22 (Y): CA 55.748 55.748 57.830 -2.082 RESID 22 (Y): CB 41.331 41.331 37.762 3.569 RESID 23 (P): HA 4.759 4.759 5.040 -0.281 RESID 23 (P): C 174.587 174.587 175.198 -0.611 RESID 23 (P): CA 62.072 62.072 61.308 0.764 RESID 23 (P): CB 31.077 31.077 35.151 -4.074 RESID 24 (H): N 119.190 119.190 115.815 3.375 RESID 24 (H): HA 3.983 3.983 5.819 -1.836 RESID 24 (H): C 175.555 175.555 174.566 0.989 RESID 24 (H): CA 60.973 60.973 53.825 7.148 RESID 24 (H): CB 30.689 30.689 32.831 -2.142 RESID 24 (H): H 8.158 8.158 8.733 -0.575 RESID 25 (W): N 127.435 127.435 122.685 4.750 RESID 25 (W): HA 3.760 3.760 5.107 -1.347 RESID 25 (W): CA 55.890 55.890 57.717 -1.827 RESID 25 (W): CB 32.879 32.879 29.955 2.924 RESID 25 (W): H 9.211 9.211 8.701 0.510 RESID 26 (P): HA 4.217 4.217 4.601 -0.384 RESID 26 (P): C 176.279 176.279 175.904 0.375 RESID 26 (P): CA 63.140 63.140 61.908 1.232 RESID 26 (P): CB 32.171 32.171 34.157 -1.986 RESID 27 (A): N 130.162 130.162 126.067 4.095 RESID 27 (A): HA 4.981 4.981 4.244 0.737 RESID 27 (A): C 177.227 177.227 177.471 -0.244 RESID 27 (A): CA 52.574 52.574 51.894 0.680 RESID 27 (A): CB 23.239 23.239 20.424 2.815 RESID 27 (A): H 9.394 9.394 8.313 1.081 RESID 28 (R): N 117.381 117.381 118.793 -1.412 RESID 28 (R): HA 5.421 5.421 4.338 1.083 RESID 28 (R): C 176.465 176.465 175.232 1.233 RESID 28 (R): CA 53.662 53.662 55.120 -1.458 RESID 28 (R): CB 35.058 35.058 30.017 5.041 RESID 28 (R): H 8.806 8.806 8.412 0.394 RESID 29 (V): HA 4.109 4.109 4.167 -0.058 RESID 29 (V): C 175.996 175.996 174.998 0.998 RESID 29 (V): CA 62.810 62.810 61.767 1.043 RESID 29 (V): CB 31.108 31.108 32.601 -1.493 RESID 30 (D): N 133.830 133.830 118.028 15.802 RESID 30 (D): HA 5.198 5.198 4.644 0.554 RESID 30 (D): C 176.207 176.207 177.392 -1.185 RESID 30 (D): CA 53.007 53.007 54.168 -1.161 RESID 30 (D): CB 44.130 44.130 42.147 1.983 RESID 30 (D): H 8.892 8.892 8.455 0.437 RESID 31 (E): N 115.905 115.905 123.023 -7.118 RESID 31 (E): HA 4.409 4.409 3.970 0.439 RESID 31 (E): C 175.192 175.192 175.975 -0.783 RESID 31 (E): CA 55.389 55.389 56.886 -1.496 RESID 31 (E): H 7.966 7.966 8.862 -0.896 RESID 32 (V): N 122.794 122.794 117.243 5.551 RESID 32 (V): HA 4.303 4.303 3.736 0.567 RESID 32 (V): CA 60.408 60.408 62.814 -2.406 RESID 32 (V): CB 32.333 32.333 30.748 1.585 RESID 32 (V): H 8.702 8.702 7.974 0.728 RESID 33 (P): HA 4.572 4.572 4.170 0.402 RESID 33 (P): C 175.366 175.366 177.157 -1.791 RESID 33 (P): CA 63.702 63.702 65.021 -1.319 RESID 33 (P): CB 32.736 32.736 32.153 0.583 RESID 34 (D): N 119.187 119.187 117.814 1.373 RESID 34 (D): HA 4.679 4.679 4.804 -0.125 RESID 34 (D): C 175.713 175.713 173.683 2.030 RESID 34 (D): CA 53.013 53.013 52.107 0.906 RESID 34 (D): CB 40.850 40.850 41.102 -0.252 RESID 34 (D): H 8.686 8.686 8.046 0.640 RESID 35 (G): C 177.458 177.458 172.658 4.800 RESID 35 (G): CA 45.507 45.507 43.909 1.598 RESID 36 (A): HA 4.404 4.404 4.322 0.082 RESID 36 (A): CA 52.010 52.010 51.809 0.201 RESID 36 (A): CB 19.909 19.909 19.729 0.180 RESID 37 (V): N 119.594 119.594 120.933 -1.339 RESID 37 (V): HA 3.932 3.932 4.197 -0.265 RESID 37 (V): C 175.966 175.966 175.756 0.210 RESID 37 (V): CA 62.810 62.810 63.954 -1.144 RESID 37 (V): CB 32.267 32.267 33.505 -1.238 RESID 37 (V): H 8.037 8.037 8.442 -0.405 RESID 38 (K): N 125.676 125.676 119.734 5.942 RESID 38 (K): C 173.865 173.865 175.132 -1.267 RESID 38 (K): CA 54.278 54.278 56.577 -2.299 RESID 38 (K): CB 31.740 31.740 33.880 -2.140 RESID 38 (K): H 8.292 8.292 8.389 -0.097 RESID 40 (P): HA 4.387 4.387 5.258 -0.871 RESID 40 (P): C 175.535 175.535 175.181 0.354 RESID 40 (P): CA 62.330 62.330 59.545 2.785 RESID 40 (P): CB 32.086 32.086 31.723 0.363 RESID 41 (T): HA 4.027 4.027 4.531 -0.504 RESID 41 (T): C 176.795 176.795 173.065 3.730 RESID 41 (T): CA 63.693 63.693 62.279 1.414 RESID 41 (T): CB 69.370 69.370 68.896 0.474 RESID 42 (N): N 118.513 118.513 122.138 -3.625 RESID 42 (N): HA 4.530 4.530 5.315 -0.785 RESID 42 (N): C 177.230 177.230 175.052 2.178 RESID 42 (N): CA 56.373 56.373 50.355 6.018 RESID 42 (N): CB 37.618 37.618 37.851 -0.233 RESID 42 (N): H 8.752 8.752 8.718 0.034 RESID 43 (K): N 115.898 115.898 128.686 -12.788 RESID 43 (K): HA 4.710 4.710 4.713 -0.003 RESID 43 (K): C 177.032 177.032 176.043 0.989 RESID 43 (K): CA 54.957 54.957 55.200 -0.242 RESID 43 (K): CB 36.600 36.600 33.239 3.361 RESID 43 (K): H 7.723 7.723 8.383 -0.660 RESID 44 (L): N 121.006 121.006 128.861 -7.855 RESID 44 (L): HA 5.000 5.000 4.257 0.743 RESID 44 (L): CA 51.842 51.842 55.092 -3.250 RESID 44 (L): CB 44.418 44.418 41.596 2.822 RESID 44 (L): H 9.063 9.063 8.691 0.372 RESID 45 (P): HA 4.392 4.392 4.474 -0.082 RESID 45 (P): C 177.051 177.051 177.810 -0.759 RESID 45 (P): CA 62.000 62.000 64.481 -2.481 RESID 45 (P): CB 30.737 30.737 32.504 -1.767 RESID 46 (I): N 125.996 125.996 125.821 0.175 RESID 46 (I): HA 4.564 4.564 4.071 0.493 RESID 46 (I): C 176.985 176.985 175.538 1.447 RESID 46 (I): CA 57.051 57.051 62.269 -5.218 RESID 46 (I): H 8.908 8.908 8.259 0.649 RESID 47 (F): N 128.276 128.276 117.456 10.820 RESID 47 (F): HA 4.827 4.827 4.150 0.677 RESID 47 (F): C 177.835 177.835 175.806 2.029 RESID 47 (F): CA 56.099 56.099 57.776 -1.677 RESID 47 (F): CB 41.217 41.217 39.833 1.385 RESID 47 (F): H 8.739 8.739 7.558 1.181 RESID 48 (F): N 125.953 125.953 116.844 9.109 RESID 48 (F): HA 4.251 4.251 4.269 -0.018 RESID 48 (F): C 175.869 175.869 174.444 1.425 RESID 48 (F): CA 56.744 56.744 59.678 -2.933 RESID 48 (F): CB 38.835 38.835 35.826 3.009 RESID 48 (F): H 8.545 8.545 7.576 0.969 RESID 49 (F): N 122.197 122.197 117.984 4.213 RESID 49 (F): HA 4.400 4.400 4.205 0.195 RESID 49 (F): C 174.016 174.016 174.619 -0.603 RESID 49 (F): CA 59.916 59.916 57.939 1.977 RESID 49 (F): CB 39.799 39.799 39.821 -0.022 RESID 49 (F): H 8.619 8.619 7.415 1.204 RESID 50 (G): N 114.083 114.083 106.752 7.331 RESID 50 (G): C 175.636 175.636 173.387 2.249 RESID 50 (G): CA 46.718 46.718 43.816 2.902 RESID 50 (G): H 10.329 10.329 8.038 2.291 RESID 51 (T): N 111.210 111.210 117.632 -6.422 RESID 51 (T): HA 3.980 3.980 4.535 -0.555 RESID 51 (T): C 175.588 175.588 171.948 3.640 RESID 51 (T): CA 62.223 62.223 61.306 0.917 RESID 51 (T): CB 68.346 68.346 72.164 -3.818 RESID 51 (T): H 7.882 7.882 8.396 -0.514 RESID 52 (H): N 115.544 115.544 120.730 -5.186 RESID 52 (H): HA 3.712 3.712 5.467 -1.755 RESID 52 (H): C 177.717 177.717 174.583 3.134 RESID 52 (H): CA 54.860 54.860 54.408 0.452 RESID 52 (H): CB 26.388 26.388 30.434 -4.046 RESID 52 (H): H 7.791 7.791 8.707 -0.916 RESID 53 (E): N 117.517 117.517 121.640 -4.123 RESID 53 (E): HA 4.298 4.298 4.829 -0.531 RESID 53 (E): C 176.958 176.958 176.493 0.465 RESID 53 (E): CA 55.403 55.403 55.235 0.168 RESID 53 (E): CB 31.588 31.588 33.914 -2.326 RESID 53 (E): H 6.795 6.795 8.398 -1.603 RESID 54 (T): N 111.182 111.182 116.301 -5.119 RESID 54 (T): HA 5.648 5.648 4.368 1.280 RESID 54 (T): C 177.234 177.234 174.525 2.709 RESID 54 (T): CA 59.894 59.894 61.136 -1.242 RESID 54 (T): H 8.139 8.139 8.689 -0.550 RESID 55 (A): HA 4.403 4.403 4.331 0.072 RESID 55 (A): C 176.601 176.601 177.157 -0.556 RESID 55 (A): CA 51.079 51.079 52.851 -1.772 RESID 55 (A): CB 23.285 23.285 19.235 4.050 RESID 56 (F): N 118.058 118.058 114.121 3.937 RESID 56 (F): HA 5.678 5.678 4.595 1.083 RESID 56 (F): C 175.962 175.962 175.622 0.340 RESID 56 (F): CA 56.008 56.008 58.066 -2.058 RESID 56 (F): CB 39.995 39.995 38.131 1.864 RESID 56 (F): H 8.523 8.523 8.296 0.227 RESID 57 (L): N 123.344 123.344 120.076 3.268 RESID 57 (L): HA 4.929 4.929 4.571 0.358 RESID 57 (L): C 175.584 175.584 175.201 0.383 RESID 57 (L): CA 53.463 53.463 55.328 -1.865 RESID 57 (L): CB 46.545 46.545 43.122 3.423 RESID 57 (L): H 8.579 8.579 7.654 0.925 RESID 58 (G): N 108.499 108.499 106.608 1.891 RESID 58 (G): CA 43.755 43.755 44.888 -1.133 RESID 58 (G): H 9.318 9.318 7.062 2.256 RESID 59 (P): HA 4.048 4.048 4.917 -0.869 RESID 59 (P): C 173.763 173.763 174.736 -0.973 RESID 59 (P): CA 64.770 64.770 60.319 4.450 RESID 59 (P): CB 31.889 31.889 35.640 -3.751 RESID 60 (K): HA 4.191 4.191 4.553 -0.362 RESID 60 (K): C 174.842 174.842 176.603 -1.761 RESID 60 (K): CA 57.875 57.875 56.072 1.803 RESID 60 (K): CB 31.576 31.576 32.690 -1.114 RESID 61 (D): N 117.768 117.768 124.363 -6.595 RESID 61 (D): HA 4.973 4.973 4.317 0.656 RESID 61 (D): C 178.178 178.178 176.981 1.197 RESID 61 (D): CA 54.687 54.687 55.947 -1.260 RESID 61 (D): CB 43.555 43.555 39.586 3.969 RESID 61 (D): H 7.722 7.722 8.809 -1.087 RESID 62 (I): N 114.244 114.244 121.534 -7.290 RESID 62 (I): HA 4.891 4.891 3.355 1.536 RESID 62 (I): C 178.027 178.027 177.286 0.741 RESID 62 (I): CA 59.994 59.994 65.496 -5.502 RESID 62 (I): CB 40.652 40.652 37.109 3.543 RESID 62 (I): H 6.784 6.784 7.749 -0.965 RESID 63 (F): N 119.819 119.819 119.953 -0.134 RESID 63 (F): HA 5.214 5.214 4.195 1.019 RESID 63 (F): CA 54.735 54.735 60.059 -5.324 RESID 63 (F): CB 42.122 42.122 38.904 3.218 RESID 63 (F): H 8.734 8.734 7.583 1.151 RESID 64 (P): HA 4.771 4.771 4.241 0.530 RESID 64 (P): C 174.036 174.036 178.395 -4.359 RESID 64 (P): CA 64.474 64.474 65.350 -0.876 RESID 64 (P): CB 32.662 32.662 33.049 -0.387 RESID 65 (Y): N 124.335 124.335 121.629 2.706 RESID 65 (Y): HA 4.530 4.530 4.248 0.282 RESID 65 (Y): C 173.944 173.944 177.575 -3.631 RESID 65 (Y): CA 61.205 61.205 60.811 0.394 RESID 65 (Y): CB 38.844 38.844 38.049 0.795 RESID 65 (Y): H 8.359 8.359 7.843 0.516 RESID 66 (S): N 114.836 114.836 112.251 2.585 RESID 66 (S): HA 3.505 3.505 4.356 -0.851 RESID 66 (S): C 173.697 173.697 175.541 -1.844 RESID 66 (S): CA 63.078 63.078 59.645 3.433 RESID 66 (S): CB 62.223 62.223 63.001 -0.778 RESID 66 (S): H 8.974 8.974 7.670 1.304 RESID 67 (E): N 118.013 118.013 118.616 -0.603 RESID 67 (E): HA 4.210 4.210 4.157 0.053 RESID 67 (E): C 174.961 174.961 177.476 -2.515 RESID 67 (E): CA 58.330 58.330 57.805 0.525 RESID 67 (E): CB 30.205 30.205 30.791 -0.586 RESID 67 (E): H 8.817 8.817 7.846 0.971 RESID 68 (N): N 113.942 113.942 112.220 1.722 RESID 68 (N): HA 5.015 5.015 5.007 0.008 RESID 68 (N): C 176.626 176.626 176.541 0.085 RESID 68 (N): CA 53.768 53.768 51.749 2.019 RESID 68 (N): CB 41.948 41.948 39.531 2.417 RESID 68 (N): H 7.448 7.448 7.724 -0.276 RESID 69 (K): N 124.584 124.584 121.308 3.276 RESID 69 (K): HA 3.794 3.794 3.930 -0.136 RESID 69 (K): C 173.330 173.330 175.185 -1.855 RESID 69 (K): CA 61.225 61.225 57.252 3.973 RESID 69 (K): H 7.592 7.592 8.499 -0.907 RESID 70 (E): N 118.408 118.408 117.819 0.589 RESID 70 (E): HA 4.005 4.005 4.748 -0.743 RESID 70 (E): C 174.588 174.588 173.472 1.116 RESID 70 (E): CA 58.695 58.695 52.617 6.078 RESID 70 (E): CB 28.928 28.928 30.448 -1.520 RESID 70 (E): H 8.478 8.478 8.163 0.315 RESID 71 (K): HA 3.847 3.847 4.359 -0.512 RESID 71 (K): C 173.420 173.420 175.296 -1.876 RESID 71 (K): CA 58.718 58.718 55.540 3.178 RESID 71 (K): CB 32.964 32.964 33.907 -0.943 RESID 72 (Y): N 112.358 112.358 122.206 -9.848 RESID 72 (Y): HA 4.790 4.790 4.369 0.421 RESID 72 (Y): C 174.442 174.442 176.084 -1.642 RESID 72 (Y): CA 55.287 55.287 59.431 -4.144 RESID 72 (Y): CB 37.244 37.244 38.964 -1.720 RESID 72 (Y): H 7.341 7.341 8.398 -1.057 RESID 73 (G): N 110.612 110.612 107.325 3.287 RESID 73 (G): C 177.982 177.982 173.329 4.653 RESID 73 (G): CA 46.623 46.623 44.522 2.101 RESID 73 (G): H 8.076 8.076 8.106 -0.030 RESID 74 (K): N 121.009 121.009 120.522 0.487 RESID 74 (K): CA 53.465 53.465 54.221 -0.756 RESID 74 (K): CB 32.440 32.440 32.685 -0.245 RESID 74 (K): H 7.411 7.411 7.881 -0.470 RESID 75 (P): HA 4.452 4.452 4.232 0.220 RESID 75 (P): C 174.959 174.959 178.144 -3.185 RESID 75 (P): CA 62.861 62.861 64.873 -2.012 RESID 75 (P): CB 32.407 32.407 31.958 0.449 RESID 76 (N): N 121.045 121.045 121.727 -0.682 RESID 76 (N): HA 4.445 4.445 4.493 -0.048 RESID 76 (N): C 174.145 174.145 174.595 -0.450 RESID 76 (N): CA 55.701 55.701 52.915 2.786 RESID 76 (N): H 8.474 8.474 8.923 -0.449 RESID 77 (K): N 111.466 111.466 121.863 -10.397 RESID 77 (K): HA 4.369 4.369 4.095 0.274 RESID 77 (K): C 173.881 173.881 176.915 -3.034 RESID 77 (K): CA 55.995 55.995 56.322 -0.327 RESID 77 (K): CB 32.538 32.538 32.691 -0.153 RESID 77 (K): H 8.543 8.543 7.836 0.707 RESID 78 (R): N 122.233 122.233 120.067 2.166 RESID 78 (R): HA 4.286 4.286 3.967 0.319 RESID 78 (R): C 173.652 173.652 174.724 -1.072 RESID 78 (R): CA 55.780 55.780 57.198 -1.418 RESID 78 (R): CB 29.554 29.554 29.543 0.012 RESID 78 (R): H 8.864 8.864 8.855 0.009 RESID 79 (K): N 128.197 128.197 118.802 9.395 RESID 79 (K): HA 4.221 4.221 4.519 -0.298 RESID 79 (K): C 174.336 174.336 175.506 -1.170 RESID 79 (K): CA 58.986 58.986 55.548 3.438 RESID 79 (K): CB 32.072 32.072 33.208 -1.136 RESID 79 (K): H 8.927 8.927 8.081 0.846 RESID 80 (G): N 114.730 114.730 109.186 5.544 RESID 80 (G): C 176.536 176.536 174.386 2.150 RESID 80 (G): CA 45.992 45.992 45.903 0.089 RESID 80 (G): H 8.943 8.943 8.211 0.732 RESID 81 (F): N 123.770 123.770 118.641 5.129 RESID 81 (F): HA 3.336 3.336 4.441 -1.105 RESID 81 (F): C 174.037 174.037 176.283 -2.246 RESID 81 (F): CA 63.094 63.094 59.129 3.965 RESID 81 (F): CB 39.823 39.823 38.679 1.144 RESID 81 (F): H 8.281 8.281 7.985 0.296 RESID 82 (N): N 119.812 119.812 117.403 2.409 RESID 82 (N): HA 4.458 4.458 4.374 0.084 RESID 82 (N): C 171.290 171.290 176.630 -5.340 RESID 82 (N): CA 56.060 56.060 56.356 -0.296 RESID 82 (N): CB 36.390 36.390 38.570 -2.180 RESID 82 (N): H 9.145 9.145 8.418 0.727 RESID 83 (E): N 124.411 124.411 118.628 5.783 RESID 83 (E): HA 4.186 4.186 4.067 0.119 RESID 83 (E): C 172.222 172.222 178.726 -6.504 RESID 83 (E): CA 60.922 60.922 59.359 1.562 RESID 83 (E): CB 28.132 28.132 29.569 -1.437 RESID 83 (E): H 9.560 9.560 7.859 1.701 RESID 84 (G): N 111.388 111.388 105.917 5.471 RESID 84 (G): C 176.445 176.445 174.712 1.733 RESID 84 (G): CA 46.727 46.727 46.611 0.116 RESID 84 (G): H 8.364 8.364 7.236 1.128 RESID 85 (L): N 121.153 121.153 120.885 0.268 RESID 85 (L): HA 4.236 4.236 4.260 -0.024 RESID 85 (L): C 172.285 172.285 177.466 -5.181 RESID 85 (L): CA 56.795 56.795 56.809 -0.014 RESID 85 (L): CB 41.113 41.113 43.066 -1.953 RESID 85 (L): H 8.294 8.294 7.323 0.971 RESID 86 (W): N 118.898 118.898 118.574 0.324 RESID 86 (W): HA 4.161 4.161 4.252 -0.091 RESID 86 (W): C 171.741 171.741 176.576 -4.835 RESID 86 (W): CA 62.153 62.153 58.681 3.472 RESID 86 (W): CB 28.424 28.424 29.602 -1.178 RESID 86 (W): H 7.783 7.783 7.662 0.121 RESID 87 (E): N 120.718 120.718 119.196 1.522 RESID 87 (E): HA 3.416 3.416 4.715 -1.299 RESID 87 (E): C 172.957 172.957 175.007 -2.050 RESID 87 (E): CA 60.122 60.122 53.265 6.857 RESID 87 (E): CB 31.021 31.021 30.306 0.715 RESID 87 (E): H 8.779 8.779 7.561 1.218 RESID 88 (I): HA 2.478 2.478 4.224 -1.746 RESID 88 (I): C 177.873 177.873 177.198 0.675 RESID 88 (I): CA 65.248 65.248 62.388 2.860 RESID 88 (I): CB 37.327 37.327 38.498 -1.171 RESID 89 (D): N 114.411 114.411 118.807 -4.396 RESID 89 (D): HA 4.589 4.589 4.545 0.044 RESID 89 (D): C 174.207 174.207 177.414 -3.207 RESID 89 (D): CA 54.740 54.740 55.989 -1.249 RESID 89 (D): CB 42.473 42.473 40.345 2.128 RESID 89 (D): H 5.911 5.911 7.823 -1.912 RESID 90 (N): N 114.358 114.358 113.604 0.754 RESID 90 (N): HA 4.420 4.420 4.498 -0.078 RESID 90 (N): C 176.991 176.991 177.495 -0.504 RESID 90 (N): CA 54.855 54.855 55.942 -1.087 RESID 90 (N): CB 40.582 40.582 38.188 2.394 RESID 90 (N): H 7.480 7.480 7.726 -0.246 RESID 91 (N): N 119.185 119.185 115.561 3.624 RESID 91 (N): HA 5.006 5.006 4.894 0.112 RESID 91 (N): CA 51.624 51.624 54.059 -2.435 RESID 91 (N): CB 38.752 38.752 38.678 0.074 RESID 91 (N): H 9.238 9.238 7.597 1.641 RESID 92 (P): HA 4.296 4.296 4.150 0.146 RESID 92 (P): C 173.690 173.690 176.894 -3.204 RESID 92 (P): CA 64.714 64.714 63.886 0.828 RESID 92 (P): CB 31.781 31.781 32.799 -1.018 N HA C CA CB H RESID 4 (S): 5.110 -0.153 5.604 0.558 -1.300 0.623 RESID 5 (M): 4.076 0.001 -1.713 -0.779 -1.165 -0.575 RESID 6 (T): 0.502 -0.609 4.108 2.262 0.530 -0.061 RESID 7 (R): ----- 0.056 0.171 -0.558 -0.160 ----- RESID 8 (D): -3.869 0.338 2.804 -0.784 ----- -0.408 RESID 9 (F): 1.100 -0.378 1.596 1.124 0.360 0.480 RESID 10 (K): -1.026 ----- ----- -2.741 1.790 0.125 RESID 11 (P): ----- -1.050 -0.707 3.113 -3.249 ----- RESID 12 (G): 4.235 ----- 4.326 2.599 ----- 0.615 RESID 13 (D): -6.410 -0.050 1.981 3.684 -1.772 -0.100 RESID 14 (L): -5.313 0.401 -2.723 0.868 -0.967 0.907 RESID 15 (I): -6.675 1.033 -0.068 -0.312 3.655 0.324 RESID 16 (F): -11.266 1.029 -0.152 -0.727 4.882 0.727 RESID 17 (A): -3.762 1.658 -2.213 -1.584 ----- 1.071 RESID 18 (K): 5.969 -0.040 3.863 1.710 3.041 2.051 RESID 19 (M): ----- 0.043 0.868 -0.785 2.120 ----- RESID 20 (K): 6.334 ----- ----- 2.667 -1.054 0.604 RESID 21 (G): ----- ----- 4.045 3.345 ----- ----- RESID 22 (Y): ----- -0.234 ----- -2.082 3.569 ----- RESID 23 (P): ----- -0.281 -0.611 0.764 -4.074 ----- RESID 24 (H): 3.375 -1.836 0.989 7.148 -2.142 -0.575 RESID 25 (W): 4.750 -1.347 ----- -1.827 2.924 0.510 RESID 26 (P): ----- -0.384 0.375 1.232 -1.986 ----- RESID 27 (A): 4.095 0.737 -0.244 0.680 2.815 1.081 RESID 28 (R): -1.412 1.083 1.233 -1.458 5.041 0.394 RESID 29 (V): ----- -0.058 0.998 1.043 -1.493 ----- RESID 30 (D): 15.802 0.554 -1.185 -1.161 1.983 0.437 RESID 31 (E): -7.118 0.439 -0.783 -1.496 ----- -0.896 RESID 32 (V): 5.551 0.567 ----- -2.406 1.585 0.728 RESID 33 (P): ----- 0.402 -1.791 -1.319 0.583 ----- RESID 34 (D): 1.373 -0.125 2.030 0.906 -0.252 0.640 RESID 35 (G): ----- ----- 4.800 1.598 ----- ----- RESID 36 (A): ----- 0.082 ----- 0.201 0.180 ----- RESID 37 (V): -1.339 -0.265 0.210 -1.144 -1.238 -0.405 RESID 38 (K): 5.942 ----- -1.267 -2.299 -2.140 -0.097 RESID 40 (P): ----- -0.871 0.354 2.785 0.363 ----- RESID 41 (T): ----- -0.504 3.730 1.414 0.474 ----- RESID 42 (N): -3.625 -0.785 2.178 6.018 -0.233 0.034 RESID 43 (K): -12.788 -0.003 0.989 -0.242 3.361 -0.660 RESID 44 (L): -7.855 0.743 ----- -3.250 2.822 0.372 RESID 45 (P): ----- -0.082 -0.759 -2.481 -1.767 ----- RESID 46 (I): 0.175 0.493 1.447 -5.218 ----- 0.649 RESID 47 (F): 10.820 0.677 2.029 -1.677 1.385 1.181 RESID 48 (F): 9.109 -0.018 1.425 -2.933 3.009 0.969 RESID 49 (F): 4.213 0.195 -0.603 1.977 -0.022 1.204 RESID 50 (G): 7.331 ----- 2.249 2.902 ----- 2.291 RESID 51 (T): -6.422 -0.555 3.640 0.917 -3.818 -0.514 RESID 52 (H): -5.186 -1.755 3.134 0.452 -4.046 -0.916 RESID 53 (E): -4.123 -0.531 0.465 0.168 -2.326 -1.603 RESID 54 (T): -5.119 1.280 2.709 -1.242 ----- -0.550 RESID 55 (A): ----- 0.072 -0.556 -1.772 4.050 ----- RESID 56 (F): 3.937 1.083 0.340 -2.058 1.864 0.227 RESID 57 (L): 3.268 0.358 0.383 -1.865 3.423 0.925 RESID 58 (G): 1.891 ----- ----- -1.133 ----- 2.256 RESID 59 (P): ----- -0.869 -0.973 4.450 -3.751 ----- RESID 60 (K): ----- -0.362 -1.761 1.803 -1.114 ----- RESID 61 (D): -6.595 0.656 1.197 -1.260 3.969 -1.087 RESID 62 (I): -7.290 1.536 0.741 -5.502 3.543 -0.965 RESID 63 (F): -0.134 1.019 ----- -5.324 3.218 1.151 RESID 64 (P): ----- 0.530 -4.359 -0.876 -0.387 ----- RESID 65 (Y): 2.706 0.282 -3.631 0.394 0.795 0.516 RESID 66 (S): 2.585 -0.851 -1.844 3.433 -0.778 1.304 RESID 67 (E): -0.603 0.053 -2.515 0.525 -0.586 0.971 RESID 68 (N): 1.722 0.008 0.085 2.019 2.417 -0.276 RESID 69 (K): 3.276 -0.136 -1.855 3.973 ----- -0.907 RESID 70 (E): 0.589 -0.743 1.116 6.078 -1.520 0.315 RESID 71 (K): ----- -0.512 -1.876 3.178 -0.943 ----- RESID 72 (Y): -9.848 0.421 -1.642 -4.144 -1.720 -1.057 RESID 73 (G): 3.287 ----- 4.653 2.101 ----- -0.030 RESID 74 (K): 0.487 ----- ----- -0.756 -0.245 -0.470 RESID 75 (P): ----- 0.220 -3.185 -2.012 0.449 ----- RESID 76 (N): -0.682 -0.048 -0.450 2.786 ----- -0.449 RESID 77 (K): -10.397 0.274 -3.034 -0.327 -0.153 0.707 RESID 78 (R): 2.166 0.319 -1.072 -1.418 0.012 0.009 RESID 79 (K): 9.395 -0.298 -1.170 3.438 -1.136 0.846 RESID 80 (G): 5.544 ----- 2.150 0.089 ----- 0.732 RESID 81 (F): 5.129 -1.105 -2.246 3.965 1.144 0.296 RESID 82 (N): 2.409 0.084 -5.340 -0.296 -2.180 0.727 RESID 83 (E): 5.783 0.119 -6.504 1.562 -1.437 1.701 RESID 84 (G): 5.471 ----- 1.733 0.116 ----- 1.128 RESID 85 (L): 0.268 -0.024 -5.181 -0.014 -1.953 0.971 RESID 86 (W): 0.324 -0.091 -4.835 3.472 -1.178 0.121 RESID 87 (E): 1.522 -1.299 -2.050 6.857 0.715 1.218 RESID 88 (I): ----- -1.746 0.675 2.860 -1.171 ----- RESID 89 (D): -4.396 0.044 -3.207 -1.249 2.128 -1.912 RESID 90 (N): 0.754 -0.078 -0.504 -1.087 2.394 -0.246 RESID 91 (N): 3.624 0.112 ----- -2.435 0.074 1.641 RESID 92 (P): ----- 0.146 -3.204 0.828 -1.018 ----- DATA CS_STAT_INFO N RMS: 5.613 ppm Count: 66 Average Difference: -0.496 +/- 5.634 ppm DATA CS_STAT_INFO HA RMS: 0.692 ppm Count: 94 Average Difference: 0.025 +/- 0.696 ppm DATA CS_STAT_INFO C RMS: 2.565 ppm Count: 78 Average Difference: -0.051 +/- 2.581 ppm DATA CS_STAT_INFO CA RMS: 2.579 ppm Count: 89 Average Difference: -0.352 +/- 2.570 ppm DATA CS_STAT_INFO CB RMS: 2.239 ppm Count: 73 Average Difference: -0.277 +/- 2.237 ppm DATA CS_STAT_INFO HN RMS: 0.929 ppm Count: 66 Average Difference: -0.318 +/- 0.880 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.649 4.439 RESID 3 (G): CA 45.330 45.330 45.780 -0.450 RESID 4 (S): N 115.847 115.847 111.110 4.737 RESID 4 (S): HA 4.480 4.480 4.677 -0.197 RESID 4 (S): C 177.991 177.991 172.395 5.596 RESID 4 (S): CA 58.742 58.742 58.177 0.565 RESID 4 (S): CB 63.820 63.820 65.048 -1.228 RESID 4 (S): H 8.207 8.207 7.826 0.381 RESID 5 (M): N 125.867 125.867 121.933 3.934 RESID 5 (M): HA 4.580 4.580 4.636 -0.056 RESID 5 (M): C 174.825 174.825 176.236 -1.411 RESID 5 (M): CA 54.733 54.733 54.496 0.237 RESID 5 (M): CB 33.527 33.527 35.664 -2.137 RESID 5 (M): H 8.148 8.148 8.721 -0.573 RESID 6 (T): N 115.828 115.828 115.783 0.045 RESID 6 (T): HA 3.903 3.903 4.490 -0.587 RESID 6 (T): C 176.930 176.930 172.576 4.354 RESID 6 (T): CA 63.034 63.034 60.785 2.248 RESID 6 (T): CB 69.308 69.308 68.773 0.535 RESID 6 (T): H 8.408 8.408 8.500 -0.092 RESID 7 (R): HA 4.276 4.276 4.219 0.057 RESID 7 (R): C 176.546 176.546 176.282 0.264 RESID 7 (R): CA 55.813 55.813 56.399 -0.586 RESID 7 (R): CB 30.556 30.556 30.734 -0.178 RESID 8 (D): N 121.762 121.762 125.448 -3.686 RESID 8 (D): HA 4.537 4.537 4.131 0.406 RESID 8 (D): C 177.750 177.750 175.175 2.575 RESID 8 (D): CA 54.117 54.117 54.742 -0.625 RESID 8 (D): H 8.066 8.066 8.400 -0.334 RESID 9 (F): N 119.991 119.991 118.204 1.787 RESID 9 (F): HA 4.734 4.734 4.972 -0.238 RESID 9 (F): C 176.838 176.838 175.078 1.760 RESID 9 (F): CA 58.303 58.303 57.200 1.103 RESID 9 (F): CB 41.594 41.594 41.466 0.128 RESID 9 (F): H 8.103 8.103 7.505 0.598 RESID 10 (K): N 122.957 122.957 120.142 2.815 RESID 10 (K): CA 53.167 53.167 55.035 -1.869 RESID 10 (K): CB 33.495 33.495 33.841 -0.346 RESID 10 (K): H 9.087 9.087 8.546 0.541 RESID 11 (P): HA 3.903 3.903 4.964 -1.061 RESID 11 (P): C 173.988 173.988 174.535 -0.547 RESID 11 (P): CA 63.874 63.874 61.467 2.407 RESID 11 (P): CB 31.623 31.623 34.773 -3.151 RESID 12 (G): N 115.413 115.413 111.100 4.313 RESID 12 (G): C 176.966 176.966 172.507 4.459 RESID 12 (G): CA 44.651 44.651 42.225 2.426 RESID 12 (G): H 9.667 9.667 8.834 0.833 RESID 13 (D): N 122.208 122.208 128.774 -6.566 RESID 13 (D): HA 4.601 4.601 4.663 -0.062 RESID 13 (D): C 176.244 176.244 174.316 1.928 RESID 13 (D): CA 55.870 55.870 52.199 3.671 RESID 13 (D): CB 40.794 40.794 42.365 -1.571 RESID 13 (D): H 8.303 8.303 8.490 -0.187 RESID 14 (L): N 121.306 121.306 126.707 -5.401 RESID 14 (L): HA 4.982 4.982 4.585 0.397 RESID 14 (L): C 173.461 173.461 176.302 -2.841 RESID 14 (L): CA 54.516 54.516 53.627 0.889 RESID 14 (L): CB 40.999 40.999 41.986 -0.987 RESID 14 (L): H 8.618 8.618 7.819 0.799 RESID 15 (I): N 118.806 118.806 126.371 -7.565 RESID 15 (I): HA 5.356 5.356 4.322 1.034 RESID 15 (I): C 175.982 175.982 175.802 0.180 RESID 15 (I): CA 60.481 60.481 59.982 0.499 RESID 15 (I): CB 44.142 44.142 39.563 4.579 RESID 15 (I): H 8.864 8.864 8.673 0.191 RESID 16 (F): N 112.472 112.472 126.279 -13.807 RESID 16 (F): HA 5.306 5.306 4.236 1.070 RESID 16 (F): C 176.239 176.239 176.371 -0.132 RESID 16 (F): CA 58.603 58.603 59.824 -1.221 RESID 16 (F): CB 43.305 43.305 38.772 4.533 RESID 16 (F): H 9.411 9.411 8.900 0.511 RESID 17 (A): N 123.889 123.889 127.449 -3.560 RESID 17 (A): HA 5.348 5.348 3.681 1.667 RESID 17 (A): C 174.426 174.426 176.443 -2.017 RESID 17 (A): CA 50.062 50.062 51.567 -1.505 RESID 17 (A): H 9.658 9.658 8.561 1.097 RESID 18 (K): N 127.760 127.760 121.683 6.077 RESID 18 (K): HA 4.697 4.697 4.704 -0.007 RESID 18 (K): C 178.554 178.554 174.502 4.052 RESID 18 (K): CA 53.893 53.893 52.417 1.476 RESID 18 (K): CB 35.291 35.291 32.435 2.856 RESID 18 (K): H 9.421 9.421 7.789 1.632 RESID 19 (M): HA 4.656 4.656 4.537 0.119 RESID 19 (M): C 175.741 175.741 174.708 1.033 RESID 19 (M): CA 53.916 53.916 54.739 -0.823 RESID 19 (M): CB 35.799 35.799 33.445 2.354 RESID 20 (K): N 124.062 124.062 118.635 5.427 RESID 20 (K): CA 58.585 58.585 56.501 2.084 RESID 20 (K): CB 31.978 31.978 32.926 -0.948 RESID 20 (K): H 8.645 8.645 8.109 0.536 RESID 21 (G): C 176.205 176.205 172.385 3.820 RESID 21 (G): CA 45.142 45.142 41.854 3.288 RESID 22 (Y): HA 4.573 4.573 4.767 -0.194 RESID 22 (Y): CA 55.748 55.748 57.744 -1.996 RESID 22 (Y): CB 41.331 41.331 38.390 2.941 RESID 23 (P): HA 4.759 4.759 5.077 -0.318 RESID 23 (P): C 174.587 174.587 175.105 -0.518 RESID 23 (P): CA 62.072 62.072 61.739 0.333 RESID 23 (P): CB 31.077 31.077 34.761 -3.684 RESID 24 (H): N 119.190 119.190 115.958 3.232 RESID 24 (H): HA 3.983 3.983 5.473 -1.490 RESID 24 (H): C 175.555 175.555 173.916 1.639 RESID 24 (H): CA 60.973 60.973 54.187 6.786 RESID 24 (H): CB 30.689 30.689 32.754 -2.065 RESID 24 (H): H 8.158 8.158 8.513 -0.355 RESID 25 (W): N 127.435 127.435 123.142 4.293 RESID 25 (W): HA 3.760 3.760 5.140 -1.380 RESID 25 (W): CA 55.890 55.890 57.461 -1.571 RESID 25 (W): CB 32.879 32.879 30.705 2.174 RESID 25 (W): H 9.211 9.211 8.612 0.599 RESID 26 (P): HA 4.217 4.217 4.577 -0.360 RESID 26 (P): C 176.279 176.279 175.946 0.333 RESID 26 (P): CA 63.140 63.140 61.805 1.335 RESID 26 (P): CB 32.171 32.171 34.393 -2.222 RESID 27 (A): N 130.162 130.162 125.088 5.074 RESID 27 (A): HA 4.981 4.981 4.267 0.714 RESID 27 (A): C 177.227 177.227 177.591 -0.364 RESID 27 (A): CA 52.574 52.574 51.735 0.839 RESID 27 (A): CB 23.239 23.239 20.285 2.954 RESID 27 (A): H 9.394 9.394 8.286 1.108 RESID 28 (R): N 117.381 117.381 118.039 -0.658 RESID 28 (R): HA 5.421 5.421 4.457 0.964 RESID 28 (R): C 176.465 176.465 175.577 0.888 RESID 28 (R): CA 53.662 53.662 55.292 -1.630 RESID 28 (R): CB 35.058 35.058 29.694 5.364 RESID 28 (R): H 8.806 8.806 8.443 0.363 RESID 29 (V): HA 4.109 4.109 4.240 -0.131 RESID 29 (V): C 175.996 175.996 174.661 1.335 RESID 29 (V): CA 62.810 62.810 61.708 1.102 RESID 29 (V): CB 31.108 31.108 32.635 -1.527 RESID 30 (D): N 133.830 133.830 119.786 14.044 RESID 30 (D): HA 5.198 5.198 4.689 0.509 RESID 30 (D): C 176.207 176.207 177.172 -0.965 RESID 30 (D): CA 53.007 53.007 54.036 -1.029 RESID 30 (D): CB 44.130 44.130 40.851 3.279 RESID 30 (D): H 8.892 8.892 8.457 0.435 RESID 31 (E): N 115.905 115.905 122.796 -6.891 RESID 31 (E): HA 4.409 4.409 4.014 0.395 RESID 31 (E): C 175.192 175.192 176.387 -1.195 RESID 31 (E): CA 55.389 55.389 56.126 -0.737 RESID 31 (E): H 7.966 7.966 8.960 -0.994 RESID 32 (V): N 122.794 122.794 117.765 5.029 RESID 32 (V): HA 4.303 4.303 3.809 0.494 RESID 32 (V): CA 60.408 60.408 62.882 -2.474 RESID 32 (V): CB 32.333 32.333 31.059 1.274 RESID 32 (V): H 8.702 8.702 8.167 0.535 RESID 33 (P): HA 4.572 4.572 4.227 0.345 RESID 33 (P): C 175.366 175.366 177.648 -2.282 RESID 33 (P): CA 63.702 63.702 65.017 -1.315 RESID 33 (P): CB 32.736 32.736 31.728 1.008 RESID 34 (D): N 119.187 119.187 118.272 0.915 RESID 34 (D): HA 4.679 4.679 4.918 -0.239 RESID 34 (D): C 175.713 175.713 173.856 1.857 RESID 34 (D): CA 53.013 53.013 52.148 0.865 RESID 34 (D): CB 40.850 40.850 41.028 -0.178 RESID 34 (D): H 8.686 8.686 7.843 0.843 RESID 35 (G): C 177.458 177.458 172.749 4.709 RESID 35 (G): CA 45.507 45.507 43.825 1.682 RESID 36 (A): HA 4.404 4.404 4.304 0.100 RESID 36 (A): CA 52.010 52.010 51.719 0.291 RESID 36 (A): CB 19.909 19.909 19.662 0.247 RESID 37 (V): N 119.594 119.594 123.113 -3.519 RESID 37 (V): HA 3.932 3.932 4.126 -0.194 RESID 37 (V): C 175.966 175.966 176.004 -0.038 RESID 37 (V): CA 62.810 62.810 63.532 -0.722 RESID 37 (V): CB 32.267 32.267 32.795 -0.528 RESID 37 (V): H 8.037 8.037 8.375 -0.338 RESID 38 (K): N 125.676 125.676 120.499 5.177 RESID 38 (K): C 173.865 173.865 174.699 -0.834 RESID 38 (K): CA 54.278 54.278 56.790 -2.512 RESID 38 (K): CB 31.740 31.740 33.409 -1.669 RESID 38 (K): H 8.292 8.292 8.513 -0.221 RESID 40 (P): HA 4.387 4.387 5.290 -0.903 RESID 40 (P): C 175.535 175.535 175.333 0.202 RESID 40 (P): CA 62.330 62.330 59.475 2.855 RESID 40 (P): CB 32.086 32.086 32.130 -0.044 RESID 41 (T): HA 4.027 4.027 4.595 -0.568 RESID 41 (T): C 176.795 176.795 173.069 3.726 RESID 41 (T): CA 63.693 63.693 62.313 1.380 RESID 41 (T): CB 69.370 69.370 68.898 0.472 RESID 42 (N): N 118.513 118.513 122.303 -3.790 RESID 42 (N): HA 4.530 4.530 5.221 -0.691 RESID 42 (N): C 177.230 177.230 174.828 2.402 RESID 42 (N): CA 56.373 56.373 50.420 5.953 RESID 42 (N): CB 37.618 37.618 38.078 -0.460 RESID 42 (N): H 8.752 8.752 8.720 0.032 RESID 43 (K): N 115.898 115.898 129.067 -13.169 RESID 43 (K): HA 4.710 4.710 4.729 -0.019 RESID 43 (K): C 177.032 177.032 175.925 1.107 RESID 43 (K): CA 54.957 54.957 55.041 -0.084 RESID 43 (K): CB 36.600 36.600 33.178 3.422 RESID 43 (K): H 7.723 7.723 8.768 -1.045 RESID 44 (L): N 121.006 121.006 129.408 -8.402 RESID 44 (L): HA 5.000 5.000 4.369 0.631 RESID 44 (L): CA 51.842 51.842 54.706 -2.864 RESID 44 (L): CB 44.418 44.418 40.670 3.748 RESID 44 (L): H 9.063 9.063 8.502 0.561 RESID 45 (P): HA 4.392 4.392 4.526 -0.134 RESID 45 (P): C 177.051 177.051 177.476 -0.425 RESID 45 (P): CA 62.000 62.000 64.138 -2.138 RESID 45 (P): CB 30.737 30.737 32.793 -2.056 RESID 46 (I): N 125.996 125.996 124.440 1.556 RESID 46 (I): HA 4.564 4.564 3.615 0.949 RESID 46 (I): C 176.985 176.985 176.025 0.960 RESID 46 (I): CA 57.051 57.051 62.336 -5.285 RESID 46 (I): H 8.908 8.908 8.576 0.332 RESID 47 (F): N 128.276 128.276 119.011 9.265 RESID 47 (F): HA 4.827 4.827 4.529 0.298 RESID 47 (F): C 177.835 177.835 176.452 1.383 RESID 47 (F): CA 56.099 56.099 58.020 -1.921 RESID 47 (F): CB 41.217 41.217 40.361 0.856 RESID 47 (F): H 8.739 8.739 7.591 1.148 RESID 48 (F): N 125.953 125.953 117.380 8.573 RESID 48 (F): HA 4.251 4.251 4.361 -0.110 RESID 48 (F): C 175.869 175.869 174.320 1.549 RESID 48 (F): CA 56.744 56.744 59.365 -2.621 RESID 48 (F): CB 38.835 38.835 36.798 2.037 RESID 48 (F): H 8.545 8.545 7.964 0.581 RESID 49 (F): N 122.197 122.197 119.029 3.168 RESID 49 (F): HA 4.400 4.400 4.803 -0.403 RESID 49 (F): C 174.016 174.016 174.560 -0.544 RESID 49 (F): CA 59.916 59.916 55.331 4.585 RESID 49 (F): CB 39.799 39.799 41.237 -1.438 RESID 49 (F): H 8.619 8.619 7.579 1.040 RESID 50 (G): N 114.083 114.083 107.773 6.310 RESID 50 (G): C 175.636 175.636 173.349 2.287 RESID 50 (G): CA 46.718 46.718 43.919 2.799 RESID 50 (G): H 10.329 10.329 8.065 2.264 RESID 51 (T): N 111.210 111.210 118.152 -6.942 RESID 51 (T): HA 3.980 3.980 4.539 -0.559 RESID 51 (T): C 175.588 175.588 171.859 3.729 RESID 51 (T): CA 62.223 62.223 61.302 0.921 RESID 51 (T): CB 68.346 68.346 72.143 -3.797 RESID 51 (T): H 7.882 7.882 8.654 -0.772 RESID 52 (H): N 115.544 115.544 120.441 -4.897 RESID 52 (H): HA 3.712 3.712 5.471 -1.759 RESID 52 (H): C 177.717 177.717 175.467 2.250 RESID 52 (H): CA 54.860 54.860 54.589 0.271 RESID 52 (H): CB 26.388 26.388 30.410 -4.022 RESID 52 (H): H 7.791 7.791 8.555 -0.763 RESID 53 (E): N 117.517 117.517 123.229 -5.712 RESID 53 (E): HA 4.298 4.298 4.744 -0.446 RESID 53 (E): C 176.958 176.958 176.561 0.397 RESID 53 (E): CA 55.403 55.403 55.446 -0.043 RESID 53 (E): CB 31.588 31.588 33.259 -1.671 RESID 53 (E): H 6.795 6.795 8.580 -1.785 RESID 54 (T): N 111.182 111.182 117.031 -5.849 RESID 54 (T): HA 5.648 5.648 4.353 1.295 RESID 54 (T): C 177.234 177.234 174.191 3.043 RESID 54 (T): CA 59.894 59.894 61.376 -1.482 RESID 54 (T): H 8.139 8.139 8.835 -0.696 RESID 55 (A): HA 4.403 4.403 4.217 0.186 RESID 55 (A): C 176.601 176.601 177.869 -1.268 RESID 55 (A): CA 51.079 51.079 53.042 -1.963 RESID 55 (A): CB 23.285 23.285 18.987 4.298 RESID 56 (F): N 118.058 118.058 112.825 5.233 RESID 56 (F): HA 5.678 5.678 4.596 1.082 RESID 56 (F): C 175.962 175.962 175.153 0.809 RESID 56 (F): CA 56.008 56.008 58.935 -2.928 RESID 56 (F): CB 39.995 39.995 37.918 2.077 RESID 56 (F): H 8.523 8.523 8.181 0.342 RESID 57 (L): N 123.344 123.344 120.226 3.118 RESID 57 (L): HA 4.929 4.929 4.674 0.255 RESID 57 (L): C 175.584 175.584 175.006 0.578 RESID 57 (L): CA 53.463 53.463 54.986 -1.523 RESID 57 (L): CB 46.545 46.545 44.246 2.299 RESID 57 (L): H 8.579 8.579 7.765 0.814 RESID 58 (G): N 108.499 108.499 107.265 1.234 RESID 58 (G): CA 43.755 43.755 44.858 -1.103 RESID 58 (G): H 9.318 9.318 7.236 2.082 RESID 59 (P): HA 4.048 4.048 4.921 -0.873 RESID 59 (P): C 173.763 173.763 174.722 -0.959 RESID 59 (P): CA 64.770 64.770 60.331 4.439 RESID 59 (P): CB 31.889 31.889 35.629 -3.740 RESID 60 (K): HA 4.191 4.191 4.547 -0.356 RESID 60 (K): C 174.842 174.842 176.552 -1.710 RESID 60 (K): CA 57.875 57.875 56.063 1.812 RESID 60 (K): CB 31.576 31.576 32.732 -1.156 RESID 61 (D): N 117.768 117.768 123.282 -5.514 RESID 61 (D): HA 4.973 4.973 4.282 0.691 RESID 61 (D): C 178.178 178.178 177.116 1.062 RESID 61 (D): CA 54.687 54.687 56.242 -1.555 RESID 61 (D): CB 43.555 43.555 39.593 3.962 RESID 61 (D): H 7.722 7.722 8.789 -1.067 RESID 62 (I): N 114.244 114.244 120.837 -6.593 RESID 62 (I): HA 4.891 4.891 3.373 1.518 RESID 62 (I): C 178.027 178.027 177.529 0.498 RESID 62 (I): CA 59.994 59.994 63.791 -3.797 RESID 62 (I): CB 40.652 40.652 37.227 3.425 RESID 62 (I): H 6.784 6.784 7.838 -1.054 RESID 63 (F): N 119.819 119.819 118.247 1.572 RESID 63 (F): HA 5.214 5.214 4.343 0.871 RESID 63 (F): CA 54.735 54.735 60.194 -5.459 RESID 63 (F): CB 42.122 42.122 38.836 3.286 RESID 63 (F): H 8.734 8.734 7.587 1.147 RESID 64 (P): HA 4.771 4.771 4.443 0.328 RESID 64 (P): C 174.036 174.036 178.682 -4.646 RESID 64 (P): CA 64.474 64.474 64.252 0.222 RESID 64 (P): CB 32.662 32.662 33.355 -0.693 RESID 65 (Y): N 124.335 124.335 121.860 2.475 RESID 65 (Y): HA 4.530 4.530 4.318 0.212 RESID 65 (Y): C 173.944 173.944 177.570 -3.626 RESID 65 (Y): CA 61.205 61.205 60.784 0.421 RESID 65 (Y): CB 38.844 38.844 38.003 0.841 RESID 65 (Y): H 8.359 8.359 7.808 0.551 RESID 66 (S): N 114.836 114.836 112.339 2.497 RESID 66 (S): HA 3.505 3.505 4.346 -0.841 RESID 66 (S): C 173.697 173.697 175.397 -1.700 RESID 66 (S): CA 63.078 63.078 59.610 3.468 RESID 66 (S): CB 62.223 62.223 63.046 -0.823 RESID 66 (S): H 8.974 8.974 7.684 1.290 RESID 67 (E): N 118.013 118.013 118.633 -0.620 RESID 67 (E): HA 4.210 4.210 4.171 0.039 RESID 67 (E): C 174.961 174.961 177.534 -2.573 RESID 67 (E): CA 58.330 58.330 57.932 0.398 RESID 67 (E): CB 30.205 30.205 31.007 -0.802 RESID 67 (E): H 8.817 8.817 7.895 0.922 RESID 68 (N): N 113.942 113.942 111.107 2.835 RESID 68 (N): HA 5.015 5.015 4.965 0.050 RESID 68 (N): C 176.626 176.626 175.933 0.693 RESID 68 (N): CA 53.768 53.768 51.159 2.609 RESID 68 (N): CB 41.948 41.948 39.262 2.686 RESID 68 (N): H 7.448 7.448 7.679 -0.231 RESID 69 (K): N 124.584 124.584 120.733 3.851 RESID 69 (K): HA 3.794 3.794 4.007 -0.213 RESID 69 (K): C 173.330 173.330 175.675 -2.345 RESID 69 (K): CA 61.225 61.225 57.492 3.733 RESID 69 (K): H 7.592 7.592 8.568 -0.976 RESID 70 (E): N 118.408 118.408 117.932 0.476 RESID 70 (E): HA 4.005 4.005 4.853 -0.848 RESID 70 (E): C 174.588 174.588 173.524 1.064 RESID 70 (E): CA 58.695 58.695 52.789 5.906 RESID 70 (E): CB 28.928 28.928 30.698 -1.770 RESID 70 (E): H 8.478 8.478 8.225 0.253 RESID 71 (K): HA 3.847 3.847 4.379 -0.532 RESID 71 (K): C 173.420 173.420 175.314 -1.894 RESID 71 (K): CA 58.718 58.718 55.368 3.349 RESID 71 (K): CB 32.964 32.964 34.150 -1.186 RESID 72 (Y): N 112.358 112.358 121.706 -9.348 RESID 72 (Y): HA 4.790 4.790 4.274 0.516 RESID 72 (Y): C 174.442 174.442 175.503 -1.061 RESID 72 (Y): CA 55.287 55.287 59.433 -4.146 RESID 72 (Y): CB 37.244 37.244 39.053 -1.809 RESID 72 (Y): H 7.341 7.341 8.469 -1.128 RESID 73 (G): N 110.612 110.612 107.987 2.625 RESID 73 (G): C 177.982 177.982 173.619 4.363 RESID 73 (G): CA 46.623 46.623 44.316 2.307 RESID 73 (G): H 8.076 8.076 8.328 -0.252 RESID 74 (K): N 121.009 121.009 121.239 -0.230 RESID 74 (K): CA 53.465 53.465 54.363 -0.898 RESID 74 (K): CB 32.440 32.440 32.716 -0.276 RESID 74 (K): H 7.411 7.411 7.887 -0.476 RESID 75 (P): HA 4.452 4.452 4.311 0.141 RESID 75 (P): C 174.959 174.959 177.802 -2.843 RESID 75 (P): CA 62.861 62.861 64.185 -1.324 RESID 75 (P): CB 32.407 32.407 31.349 1.058 RESID 76 (N): N 121.045 121.045 119.566 1.479 RESID 76 (N): HA 4.445 4.445 4.381 0.064 RESID 76 (N): C 174.145 174.145 174.754 -0.609 RESID 76 (N): CA 55.701 55.701 52.639 3.062 RESID 76 (N): H 8.474 8.474 9.003 -0.529 RESID 77 (K): N 111.466 111.466 120.185 -8.719 RESID 77 (K): HA 4.369 4.369 4.266 0.103 RESID 77 (K): C 173.881 173.881 176.479 -2.598 RESID 77 (K): CA 55.995 55.995 56.197 -0.202 RESID 77 (K): CB 32.538 32.538 32.348 0.190 RESID 77 (K): H 8.543 8.543 7.893 0.650 RESID 78 (R): N 122.233 122.233 119.775 2.458 RESID 78 (R): HA 4.286 4.286 4.039 0.247 RESID 78 (R): C 173.652 173.652 174.477 -0.825 RESID 78 (R): CA 55.780 55.780 57.217 -1.437 RESID 78 (R): CB 29.554 29.554 29.346 0.208 RESID 78 (R): H 8.864 8.864 8.923 -0.059 RESID 79 (K): N 128.197 128.197 117.964 10.233 RESID 79 (K): HA 4.221 4.221 4.523 -0.302 RESID 79 (K): C 174.336 174.336 175.779 -1.443 RESID 79 (K): CA 58.986 58.986 55.463 3.523 RESID 79 (K): CB 32.072 32.072 32.868 -0.796 RESID 79 (K): H 8.927 8.927 8.278 0.649 RESID 80 (G): N 114.730 114.730 109.111 5.619 RESID 80 (G): C 176.536 176.536 175.223 1.313 RESID 80 (G): CA 45.992 45.992 46.068 -0.076 RESID 80 (G): H 8.943 8.943 8.382 0.561 RESID 81 (F): N 123.770 123.770 120.388 3.382 RESID 81 (F): HA 3.336 3.336 4.247 -0.911 RESID 81 (F): C 174.037 174.037 176.206 -2.169 RESID 81 (F): CA 63.094 63.094 60.237 2.857 RESID 81 (F): CB 39.823 39.823 38.491 1.332 RESID 81 (F): H 8.281 8.281 8.262 0.019 RESID 82 (N): N 119.812 119.812 116.366 3.446 RESID 82 (N): HA 4.458 4.458 4.312 0.146 RESID 82 (N): C 171.290 171.290 176.863 -5.573 RESID 82 (N): CA 56.060 56.060 55.915 0.145 RESID 82 (N): CB 36.390 36.390 38.433 -2.043 RESID 82 (N): H 9.145 9.145 8.433 0.712 RESID 83 (E): N 124.411 124.411 119.087 5.324 RESID 83 (E): HA 4.186 4.186 4.018 0.168 RESID 83 (E): C 172.222 172.222 178.764 -6.542 RESID 83 (E): CA 60.922 60.922 59.127 1.795 RESID 83 (E): CB 28.132 28.132 29.989 -1.857 RESID 83 (E): H 9.560 9.560 8.045 1.515 RESID 84 (G): N 111.388 111.388 107.094 4.294 RESID 84 (G): C 176.445 176.445 173.900 2.545 RESID 84 (G): CA 46.727 46.727 46.487 0.240 RESID 84 (G): H 8.364 8.364 7.219 1.145 RESID 85 (L): N 121.153 121.153 119.783 1.370 RESID 85 (L): HA 4.236 4.236 4.231 0.005 RESID 85 (L): C 172.285 172.285 178.054 -5.769 RESID 85 (L): CA 56.795 56.795 56.627 0.168 RESID 85 (L): CB 41.113 41.113 42.630 -1.517 RESID 85 (L): H 8.294 8.294 7.575 0.719 RESID 86 (W): N 118.898 118.898 119.212 -0.314 RESID 86 (W): HA 4.161 4.161 4.312 -0.151 RESID 86 (W): C 171.741 171.741 176.381 -4.640 RESID 86 (W): CA 62.153 62.153 58.542 3.611 RESID 86 (W): CB 28.424 28.424 29.778 -1.354 RESID 86 (W): H 7.783 7.783 7.360 0.423 RESID 87 (E): N 120.718 120.718 119.215 1.503 RESID 87 (E): HA 3.416 3.416 4.701 -1.285 RESID 87 (E): C 172.957 172.957 175.012 -2.055 RESID 87 (E): CA 60.122 60.122 53.203 6.919 RESID 87 (E): CB 31.021 31.021 30.271 0.750 RESID 87 (E): H 8.779 8.779 7.505 1.274 RESID 88 (I): HA 2.478 2.478 4.201 -1.723 RESID 88 (I): C 177.873 177.873 177.384 0.489 RESID 88 (I): CA 65.248 65.248 62.374 2.873 RESID 88 (I): CB 37.327 37.327 38.506 -1.179 RESID 89 (D): N 114.411 114.411 118.631 -4.220 RESID 89 (D): HA 4.589 4.589 4.511 0.078 RESID 89 (D): C 174.207 174.207 177.408 -3.201 RESID 89 (D): CA 54.740 54.740 56.531 -1.791 RESID 89 (D): CB 42.473 42.473 40.388 2.085 RESID 89 (D): H 5.911 5.911 7.816 -1.905 RESID 90 (N): N 114.358 114.358 112.434 1.924 RESID 90 (N): HA 4.420 4.420 4.435 -0.015 RESID 90 (N): C 176.991 176.991 177.210 -0.219 RESID 90 (N): CA 54.855 54.855 55.957 -1.102 RESID 90 (N): CB 40.582 40.582 37.979 2.603 RESID 90 (N): H 7.480 7.480 7.659 -0.179 RESID 91 (N): N 119.185 119.185 114.226 4.959 RESID 91 (N): HA 5.006 5.006 5.126 -0.120 RESID 91 (N): CA 51.624 51.624 53.840 -2.216 RESID 91 (N): CB 38.752 38.752 38.979 -0.227 RESID 91 (N): H 9.238 9.238 7.791 1.447 RESID 92 (P): HA 4.296 4.296 4.276 0.020 RESID 92 (P): C 173.690 173.690 176.040 -2.350 RESID 92 (P): CA 64.714 64.714 63.201 1.513 RESID 92 (P): CB 31.781 31.781 32.352 -0.572 N HA C CA CB H RESID 4 (S): 4.737 -0.197 5.596 0.565 -1.228 0.381 RESID 5 (M): 3.934 -0.056 -1.411 0.237 -2.137 -0.573 RESID 6 (T): 0.045 -0.587 4.354 2.248 0.535 -0.092 RESID 7 (R): ----- 0.057 0.264 -0.586 -0.178 ----- RESID 8 (D): -3.686 0.406 2.575 -0.625 ----- -0.334 RESID 9 (F): 1.787 -0.238 1.760 1.103 0.128 0.598 RESID 10 (K): 2.815 ----- ----- -1.869 -0.346 0.541 RESID 11 (P): ----- -1.061 -0.547 2.407 -3.151 ----- RESID 12 (G): 4.313 ----- 4.459 2.426 ----- 0.833 RESID 13 (D): -6.566 -0.062 1.928 3.671 -1.571 -0.187 RESID 14 (L): -5.401 0.397 -2.841 0.889 -0.987 0.799 RESID 15 (I): -7.565 1.034 0.180 0.499 4.579 0.191 RESID 16 (F): -13.807 1.070 -0.132 -1.221 4.533 0.511 RESID 17 (A): -3.560 1.667 -2.017 -1.505 ----- 1.097 RESID 18 (K): 6.077 -0.007 4.052 1.476 2.856 1.632 RESID 19 (M): ----- 0.119 1.033 -0.823 2.354 ----- RESID 20 (K): 5.427 ----- ----- 2.084 -0.948 0.536 RESID 21 (G): ----- ----- 3.820 3.288 ----- ----- RESID 22 (Y): ----- -0.194 ----- -1.996 2.941 ----- RESID 23 (P): ----- -0.318 -0.518 0.333 -3.684 ----- RESID 24 (H): 3.232 -1.490 1.639 6.786 -2.065 -0.355 RESID 25 (W): 4.293 -1.380 ----- -1.571 2.174 0.599 RESID 26 (P): ----- -0.360 0.333 1.335 -2.222 ----- RESID 27 (A): 5.074 0.714 -0.364 0.839 2.954 1.108 RESID 28 (R): -0.658 0.964 0.888 -1.630 5.364 0.363 RESID 29 (V): ----- -0.131 1.335 1.102 -1.527 ----- RESID 30 (D): 14.044 0.509 -0.965 -1.029 3.279 0.435 RESID 31 (E): -6.891 0.395 -1.195 -0.737 ----- -0.994 RESID 32 (V): 5.029 0.494 ----- -2.474 1.274 0.535 RESID 33 (P): ----- 0.345 -2.282 -1.315 1.008 ----- RESID 34 (D): 0.915 -0.239 1.857 0.865 -0.178 0.843 RESID 35 (G): ----- ----- 4.709 1.682 ----- ----- RESID 36 (A): ----- 0.100 ----- 0.291 0.247 ----- RESID 37 (V): -3.519 -0.194 -0.038 -0.722 -0.528 -0.338 RESID 38 (K): 5.177 ----- -0.834 -2.512 -1.669 -0.221 RESID 40 (P): ----- -0.903 0.202 2.855 -0.044 ----- RESID 41 (T): ----- -0.568 3.726 1.380 0.472 ----- RESID 42 (N): -3.790 -0.691 2.402 5.953 -0.460 0.032 RESID 43 (K): -13.169 -0.019 1.107 -0.084 3.422 -1.045 RESID 44 (L): -8.402 0.631 ----- -2.864 3.748 0.561 RESID 45 (P): ----- -0.134 -0.425 -2.138 -2.056 ----- RESID 46 (I): 1.556 0.949 0.960 -5.285 ----- 0.332 RESID 47 (F): 9.265 0.298 1.383 -1.921 0.856 1.148 RESID 48 (F): 8.573 -0.110 1.549 -2.621 2.037 0.581 RESID 49 (F): 3.168 -0.403 -0.544 4.585 -1.438 1.040 RESID 50 (G): 6.310 ----- 2.287 2.799 ----- 2.264 RESID 51 (T): -6.942 -0.559 3.729 0.921 -3.797 -0.772 RESID 52 (H): -4.897 -1.759 2.250 0.271 -4.022 -0.763 RESID 53 (E): -5.712 -0.446 0.397 -0.043 -1.671 -1.785 RESID 54 (T): -5.849 1.295 3.043 -1.482 ----- -0.696 RESID 55 (A): ----- 0.186 -1.268 -1.963 4.298 ----- RESID 56 (F): 5.233 1.082 0.809 -2.928 2.077 0.342 RESID 57 (L): 3.118 0.255 0.578 -1.523 2.299 0.814 RESID 58 (G): 1.234 ----- ----- -1.103 ----- 2.082 RESID 59 (P): ----- -0.873 -0.959 4.439 -3.740 ----- RESID 60 (K): ----- -0.356 -1.710 1.812 -1.156 ----- RESID 61 (D): -5.514 0.691 1.062 -1.555 3.962 -1.067 RESID 62 (I): -6.593 1.518 0.498 -3.797 3.425 -1.054 RESID 63 (F): 1.572 0.871 ----- -5.459 3.286 1.147 RESID 64 (P): ----- 0.328 -4.646 0.222 -0.693 ----- RESID 65 (Y): 2.475 0.212 -3.626 0.421 0.841 0.551 RESID 66 (S): 2.497 -0.841 -1.700 3.468 -0.823 1.290 RESID 67 (E): -0.620 0.039 -2.573 0.398 -0.802 0.922 RESID 68 (N): 2.835 0.050 0.693 2.609 2.686 -0.231 RESID 69 (K): 3.851 -0.213 -2.345 3.733 ----- -0.976 RESID 70 (E): 0.476 -0.848 1.064 5.906 -1.770 0.253 RESID 71 (K): ----- -0.532 -1.894 3.349 -1.186 ----- RESID 72 (Y): -9.348 0.516 -1.061 -4.146 -1.809 -1.128 RESID 73 (G): 2.625 ----- 4.363 2.307 ----- -0.252 RESID 74 (K): -0.230 ----- ----- -0.898 -0.276 -0.476 RESID 75 (P): ----- 0.141 -2.843 -1.324 1.058 ----- RESID 76 (N): 1.479 0.064 -0.609 3.062 ----- -0.529 RESID 77 (K): -8.719 0.103 -2.598 -0.202 0.190 0.650 RESID 78 (R): 2.458 0.247 -0.825 -1.437 0.208 -0.059 RESID 79 (K): 10.233 -0.302 -1.443 3.523 -0.796 0.649 RESID 80 (G): 5.619 ----- 1.313 -0.076 ----- 0.561 RESID 81 (F): 3.382 -0.911 -2.169 2.857 1.332 0.019 RESID 82 (N): 3.446 0.146 -5.573 0.145 -2.043 0.712 RESID 83 (E): 5.324 0.168 -6.542 1.795 -1.857 1.515 RESID 84 (G): 4.294 ----- 2.545 0.240 ----- 1.145 RESID 85 (L): 1.370 0.005 -5.769 0.168 -1.517 0.719 RESID 86 (W): -0.314 -0.151 -4.640 3.611 -1.354 0.423 RESID 87 (E): 1.503 -1.285 -2.055 6.919 0.750 1.274 RESID 88 (I): ----- -1.723 0.489 2.873 -1.179 ----- RESID 89 (D): -4.220 0.078 -3.201 -1.791 2.085 -1.905 RESID 90 (N): 1.924 -0.015 -0.219 -1.102 2.603 -0.179 RESID 91 (N): 4.959 -0.120 ----- -2.216 -0.227 1.447 RESID 92 (P): ----- 0.020 -2.350 1.513 -0.572 ----- DATA CS_STAT_INFO N RMS: 5.560 ppm Count: 66 Average Difference: -0.480 +/- 5.582 ppm DATA CS_STAT_INFO HA RMS: 0.679 ppm Count: 94 Average Difference: 0.036 +/- 0.682 ppm DATA CS_STAT_INFO C RMS: 2.563 ppm Count: 78 Average Difference: -0.063 +/- 2.579 ppm DATA CS_STAT_INFO CA RMS: 2.537 ppm Count: 89 Average Difference: -0.441 +/- 2.512 ppm DATA CS_STAT_INFO CB RMS: 2.243 ppm Count: 73 Average Difference: -0.249 +/- 2.245 ppm DATA CS_STAT_INFO HN RMS: 0.898 ppm Count: 66 Average Difference: -0.265 +/- 0.865 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.788 4.300 RESID 3 (G): CA 45.330 45.330 45.030 0.300 RESID 4 (S): N 115.847 115.847 113.253 2.594 RESID 4 (S): HA 4.480 4.480 4.605 -0.125 RESID 4 (S): C 177.991 177.991 172.446 5.545 RESID 4 (S): CA 58.742 58.742 58.454 0.288 RESID 4 (S): CB 63.820 63.820 64.693 -0.873 RESID 4 (S): H 8.207 8.207 7.757 0.450 RESID 5 (M): N 125.867 125.867 122.160 3.707 RESID 5 (M): HA 4.580 4.580 4.535 0.045 RESID 5 (M): C 174.825 174.825 176.572 -1.747 RESID 5 (M): CA 54.733 54.733 54.967 -0.234 RESID 5 (M): CB 33.527 33.527 34.992 -1.465 RESID 5 (M): H 8.148 8.148 8.750 -0.602 RESID 6 (T): N 115.828 115.828 114.953 0.875 RESID 6 (T): HA 3.903 3.903 4.348 -0.445 RESID 6 (T): C 176.930 176.930 173.387 3.543 RESID 6 (T): CA 63.034 63.034 61.608 1.426 RESID 6 (T): CB 69.308 69.308 68.197 1.111 RESID 6 (T): H 8.408 8.408 8.405 0.003 RESID 7 (R): HA 4.276 4.276 4.265 0.011 RESID 7 (R): C 176.546 176.546 176.055 0.491 RESID 7 (R): CA 55.813 55.813 56.739 -0.926 RESID 7 (R): CB 30.556 30.556 30.555 0.001 RESID 8 (D): N 121.762 121.762 124.874 -3.112 RESID 8 (D): HA 4.537 4.537 4.181 0.356 RESID 8 (D): C 177.750 177.750 175.616 2.134 RESID 8 (D): CA 54.117 54.117 54.701 -0.584 RESID 8 (D): H 8.066 8.066 8.541 -0.475 RESID 9 (F): N 119.991 119.991 120.046 -0.055 RESID 9 (F): HA 4.734 4.734 4.659 0.075 RESID 9 (F): C 176.838 176.838 175.191 1.647 RESID 9 (F): CA 58.303 58.303 57.642 0.661 RESID 9 (F): CB 41.594 41.594 40.196 1.398 RESID 9 (F): H 8.103 8.103 7.597 0.506 RESID 10 (K): N 122.957 122.957 125.276 -2.319 RESID 10 (K): CA 53.167 53.167 55.532 -2.365 RESID 10 (K): CB 33.495 33.495 31.156 2.339 RESID 10 (K): H 9.087 9.087 8.592 0.495 RESID 11 (P): HA 3.903 3.903 4.905 -1.002 RESID 11 (P): C 173.988 173.988 174.817 -0.829 RESID 11 (P): CA 63.874 63.874 60.381 3.493 RESID 11 (P): CB 31.623 31.623 34.565 -2.942 RESID 12 (G): N 115.413 115.413 110.103 5.310 RESID 12 (G): C 176.966 176.966 172.415 4.551 RESID 12 (G): CA 44.651 44.651 42.196 2.455 RESID 12 (G): H 9.667 9.667 8.839 0.827 RESID 13 (D): N 122.208 122.208 128.054 -5.846 RESID 13 (D): HA 4.601 4.601 4.882 -0.281 RESID 13 (D): C 176.244 176.244 174.275 1.969 RESID 13 (D): CA 55.870 55.870 51.919 3.951 RESID 13 (D): CB 40.794 40.794 42.800 -2.006 RESID 13 (D): H 8.303 8.303 8.370 -0.067 RESID 14 (L): N 121.306 121.306 126.338 -5.032 RESID 14 (L): HA 4.982 4.982 4.527 0.455 RESID 14 (L): C 173.461 173.461 176.396 -2.935 RESID 14 (L): CA 54.516 54.516 54.007 0.509 RESID 14 (L): CB 40.999 40.999 41.788 -0.789 RESID 14 (L): H 8.618 8.618 7.575 1.043 RESID 15 (I): N 118.806 118.806 126.300 -7.494 RESID 15 (I): HA 5.356 5.356 4.284 1.072 RESID 15 (I): C 175.982 175.982 176.044 -0.062 RESID 15 (I): CA 60.481 60.481 61.113 -0.632 RESID 15 (I): CB 44.142 44.142 39.852 4.290 RESID 15 (I): H 8.864 8.864 8.416 0.448 RESID 16 (F): N 112.472 112.472 123.017 -10.545 RESID 16 (F): HA 5.306 5.306 4.393 0.913 RESID 16 (F): C 176.239 176.239 176.299 -0.060 RESID 16 (F): CA 58.603 58.603 58.674 -0.071 RESID 16 (F): CB 43.305 43.305 38.419 4.886 RESID 16 (F): H 9.411 9.411 8.421 0.990 RESID 17 (A): N 123.889 123.889 128.194 -4.305 RESID 17 (A): HA 5.348 5.348 3.598 1.750 RESID 17 (A): C 174.426 174.426 176.409 -1.983 RESID 17 (A): CA 50.062 50.062 51.733 -1.671 RESID 17 (A): H 9.658 9.658 8.630 1.028 RESID 18 (K): N 127.760 127.760 121.430 6.330 RESID 18 (K): HA 4.697 4.697 4.686 0.011 RESID 18 (K): C 178.554 178.554 174.840 3.714 RESID 18 (K): CA 53.893 53.893 52.025 1.868 RESID 18 (K): CB 35.291 35.291 32.321 2.970 RESID 18 (K): H 9.421 9.421 7.207 2.214 RESID 19 (M): HA 4.656 4.656 4.615 0.041 RESID 19 (M): C 175.741 175.741 174.900 0.841 RESID 19 (M): CA 53.916 53.916 54.869 -0.953 RESID 19 (M): CB 35.799 35.799 33.690 2.109 RESID 20 (K): N 124.062 124.062 117.972 6.090 RESID 20 (K): CA 58.585 58.585 56.582 2.003 RESID 20 (K): CB 31.978 31.978 32.684 -0.705 RESID 20 (K): H 8.645 8.645 8.290 0.355 RESID 21 (G): C 176.205 176.205 172.415 3.790 RESID 21 (G): CA 45.142 45.142 42.091 3.051 RESID 22 (Y): HA 4.573 4.573 4.704 -0.131 RESID 22 (Y): CA 55.748 55.748 57.784 -2.036 RESID 22 (Y): CB 41.331 41.331 38.066 3.265 RESID 23 (P): HA 4.759 4.759 4.740 0.019 RESID 23 (P): C 174.587 174.587 175.049 -0.462 RESID 23 (P): CA 62.072 62.072 61.093 0.979 RESID 23 (P): CB 31.077 31.077 35.122 -4.045 RESID 24 (H): N 119.190 119.190 117.394 1.796 RESID 24 (H): HA 3.983 3.983 5.003 -1.020 RESID 24 (H): C 175.555 175.555 173.586 1.969 RESID 24 (H): CA 60.973 60.973 54.056 6.917 RESID 24 (H): CB 30.689 30.689 33.475 -2.786 RESID 24 (H): H 8.158 8.158 8.792 -0.634 RESID 25 (W): N 127.435 127.435 128.068 -0.633 RESID 25 (W): HA 3.760 3.760 5.009 -1.249 RESID 25 (W): CA 55.890 55.890 58.035 -2.145 RESID 25 (W): CB 32.879 32.879 29.691 3.188 RESID 25 (W): H 9.211 9.211 8.920 0.291 RESID 26 (P): HA 4.217 4.217 4.674 -0.457 RESID 26 (P): C 176.279 176.279 176.131 0.148 RESID 26 (P): CA 63.140 63.140 61.537 1.603 RESID 26 (P): CB 32.171 32.171 34.645 -2.474 RESID 27 (A): N 130.162 130.162 123.450 6.712 RESID 27 (A): HA 4.981 4.981 4.375 0.606 RESID 27 (A): C 177.227 177.227 177.512 -0.285 RESID 27 (A): CA 52.574 52.574 51.008 1.567 RESID 27 (A): CB 23.239 23.239 20.186 3.053 RESID 27 (A): H 9.394 9.394 8.201 1.193 RESID 28 (R): N 117.381 117.381 115.842 1.539 RESID 28 (R): HA 5.421 5.421 4.494 0.927 RESID 28 (R): C 176.465 176.465 175.800 0.665 RESID 28 (R): CA 53.662 53.662 54.597 -0.935 RESID 28 (R): CB 35.058 35.058 29.691 5.367 RESID 28 (R): H 8.806 8.806 8.521 0.285 RESID 29 (V): HA 4.109 4.109 4.292 -0.183 RESID 29 (V): C 175.996 175.996 174.280 1.716 RESID 29 (V): CA 62.810 62.810 61.751 1.059 RESID 29 (V): CB 31.108 31.108 32.708 -1.600 RESID 30 (D): N 133.830 133.830 116.191 17.639 RESID 30 (D): HA 5.198 5.198 4.663 0.535 RESID 30 (D): C 176.207 176.207 176.194 0.013 RESID 30 (D): CA 53.007 53.007 53.166 -0.159 RESID 30 (D): CB 44.130 44.130 40.702 3.428 RESID 30 (D): H 8.892 8.892 8.321 0.571 RESID 31 (E): N 115.905 115.905 123.218 -7.313 RESID 31 (E): HA 4.409 4.409 4.002 0.407 RESID 31 (E): C 175.192 175.192 176.159 -0.967 RESID 31 (E): CA 55.389 55.389 56.128 -0.739 RESID 31 (E): H 7.966 7.966 8.974 -1.008 RESID 32 (V): N 122.794 122.794 117.257 5.537 RESID 32 (V): HA 4.303 4.303 3.819 0.484 RESID 32 (V): CA 60.408 60.408 62.673 -2.265 RESID 32 (V): CB 32.333 32.333 31.228 1.105 RESID 32 (V): H 8.702 8.702 8.280 0.422 RESID 33 (P): HA 4.572 4.572 4.218 0.354 RESID 33 (P): C 175.366 175.366 178.282 -2.916 RESID 33 (P): CA 63.702 63.702 65.039 -1.337 RESID 33 (P): CB 32.736 32.736 31.717 1.019 RESID 34 (D): N 119.187 119.187 118.551 0.636 RESID 34 (D): HA 4.679 4.679 4.863 -0.184 RESID 34 (D): C 175.713 175.713 173.906 1.807 RESID 34 (D): CA 53.013 53.013 52.547 0.466 RESID 34 (D): CB 40.850 40.850 41.222 -0.372 RESID 34 (D): H 8.686 8.686 7.941 0.745 RESID 35 (G): C 177.458 177.458 172.619 4.839 RESID 35 (G): CA 45.507 45.507 43.928 1.579 RESID 36 (A): HA 4.404 4.404 4.215 0.189 RESID 36 (A): CA 52.010 52.010 51.862 0.148 RESID 36 (A): CB 19.909 19.909 19.662 0.247 RESID 37 (V): N 119.594 119.594 121.401 -1.807 RESID 37 (V): HA 3.932 3.932 4.160 -0.228 RESID 37 (V): C 175.966 175.966 176.177 -0.211 RESID 37 (V): CA 62.810 62.810 64.071 -1.261 RESID 37 (V): CB 32.267 32.267 33.257 -0.990 RESID 37 (V): H 8.037 8.037 8.448 -0.411 RESID 38 (K): N 125.676 125.676 121.299 4.377 RESID 38 (K): C 173.865 173.865 174.577 -0.712 RESID 38 (K): CA 54.278 54.278 56.417 -2.139 RESID 38 (K): CB 31.740 31.740 33.472 -1.732 RESID 38 (K): H 8.292 8.292 8.474 -0.182 RESID 40 (P): HA 4.387 4.387 5.250 -0.863 RESID 40 (P): C 175.535 175.535 175.276 0.259 RESID 40 (P): CA 62.330 62.330 59.468 2.862 RESID 40 (P): CB 32.086 32.086 32.145 -0.059 RESID 41 (T): HA 4.027 4.027 4.550 -0.523 RESID 41 (T): C 176.795 176.795 173.072 3.723 RESID 41 (T): CA 63.693 63.693 62.237 1.456 RESID 41 (T): CB 69.370 69.370 69.000 0.370 RESID 42 (N): N 118.513 118.513 121.728 -3.215 RESID 42 (N): HA 4.530 4.530 5.146 -0.616 RESID 42 (N): C 177.230 177.230 174.761 2.469 RESID 42 (N): CA 56.373 56.373 50.517 5.856 RESID 42 (N): CB 37.618 37.618 38.149 -0.531 RESID 42 (N): H 8.752 8.752 8.706 0.046 RESID 43 (K): N 115.898 115.898 128.710 -12.812 RESID 43 (K): HA 4.710 4.710 4.787 -0.077 RESID 43 (K): C 177.032 177.032 176.501 0.531 RESID 43 (K): CA 54.957 54.957 55.454 -0.497 RESID 43 (K): CB 36.600 36.600 32.857 3.743 RESID 43 (K): H 7.723 7.723 9.265 -1.542 RESID 44 (L): N 121.006 121.006 127.865 -6.859 RESID 44 (L): HA 5.000 5.000 4.427 0.573 RESID 44 (L): CA 51.842 51.842 55.925 -4.083 RESID 44 (L): CB 44.418 44.418 42.128 2.290 RESID 44 (L): H 9.063 9.063 9.008 0.055 RESID 45 (P): HA 4.392 4.392 4.603 -0.211 RESID 45 (P): C 177.051 177.051 178.893 -1.842 RESID 45 (P): CA 62.000 62.000 64.708 -2.708 RESID 45 (P): CB 30.737 30.737 32.585 -1.848 RESID 46 (I): N 125.996 125.996 124.220 1.776 RESID 46 (I): HA 4.564 4.564 3.965 0.599 RESID 46 (I): C 176.985 176.985 176.674 0.311 RESID 46 (I): CA 57.051 57.051 62.879 -5.828 RESID 46 (I): H 8.908 8.908 8.741 0.167 RESID 47 (F): N 128.276 128.276 117.959 10.317 RESID 47 (F): HA 4.827 4.827 4.306 0.521 RESID 47 (F): C 177.835 177.835 176.448 1.387 RESID 47 (F): CA 56.099 56.099 57.609 -1.510 RESID 47 (F): CB 41.217 41.217 40.237 0.980 RESID 47 (F): H 8.739 8.739 7.704 1.035 RESID 48 (F): N 125.953 125.953 119.736 6.217 RESID 48 (F): HA 4.251 4.251 4.434 -0.183 RESID 48 (F): C 175.869 175.869 174.519 1.350 RESID 48 (F): CA 56.744 56.744 59.879 -3.135 RESID 48 (F): CB 38.835 38.835 37.776 1.059 RESID 48 (F): H 8.545 8.545 8.170 0.375 RESID 49 (F): N 122.197 122.197 118.163 4.034 RESID 49 (F): HA 4.400 4.400 4.612 -0.212 RESID 49 (F): C 174.016 174.016 174.354 -0.338 RESID 49 (F): CA 59.916 59.916 57.109 2.807 RESID 49 (F): CB 39.799 39.799 41.362 -1.563 RESID 49 (F): H 8.619 8.619 7.452 1.167 RESID 50 (G): N 114.083 114.083 108.600 5.483 RESID 50 (G): C 175.636 175.636 173.144 2.492 RESID 50 (G): CA 46.718 46.718 43.414 3.304 RESID 50 (G): H 10.329 10.329 8.170 2.159 RESID 51 (T): N 111.210 111.210 121.573 -10.363 RESID 51 (T): HA 3.980 3.980 4.613 -0.633 RESID 51 (T): C 175.588 175.588 172.013 3.575 RESID 51 (T): CA 62.223 62.223 60.803 1.420 RESID 51 (T): CB 68.346 68.346 72.362 -4.016 RESID 51 (T): H 7.882 7.882 8.656 -0.774 RESID 52 (H): N 115.544 115.544 119.916 -4.372 RESID 52 (H): HA 3.712 3.712 5.431 -1.719 RESID 52 (H): C 177.717 177.717 175.358 2.359 RESID 52 (H): CA 54.860 54.860 54.343 0.517 RESID 52 (H): CB 26.388 26.388 30.426 -4.038 RESID 52 (H): H 7.791 7.791 8.459 -0.668 RESID 53 (E): N 117.517 117.517 123.349 -5.832 RESID 53 (E): HA 4.298 4.298 4.718 -0.420 RESID 53 (E): C 176.958 176.958 176.571 0.387 RESID 53 (E): CA 55.403 55.403 55.396 0.007 RESID 53 (E): CB 31.588 31.588 33.323 -1.735 RESID 53 (E): H 6.795 6.795 8.482 -1.687 RESID 54 (T): N 111.182 111.182 117.120 -5.938 RESID 54 (T): HA 5.648 5.648 4.321 1.327 RESID 54 (T): C 177.234 177.234 174.313 2.921 RESID 54 (T): CA 59.894 59.894 61.571 -1.677 RESID 54 (T): H 8.139 8.139 8.793 -0.654 RESID 55 (A): HA 4.403 4.403 4.235 0.168 RESID 55 (A): C 176.601 176.601 178.062 -1.461 RESID 55 (A): CA 51.079 51.079 53.157 -2.078 RESID 55 (A): CB 23.285 23.285 19.073 4.212 RESID 56 (F): N 118.058 118.058 113.684 4.374 RESID 56 (F): HA 5.678 5.678 4.592 1.086 RESID 56 (F): C 175.962 175.962 174.794 1.168 RESID 56 (F): CA 56.008 56.008 58.831 -2.823 RESID 56 (F): CB 39.995 39.995 37.516 2.479 RESID 56 (F): H 8.523 8.523 8.265 0.258 RESID 57 (L): N 123.344 123.344 121.052 2.292 RESID 57 (L): HA 4.929 4.929 4.696 0.233 RESID 57 (L): C 175.584 175.584 174.554 1.030 RESID 57 (L): CA 53.463 53.463 54.894 -1.431 RESID 57 (L): CB 46.545 46.545 43.719 2.826 RESID 57 (L): H 8.579 8.579 7.555 1.024 RESID 58 (G): N 108.499 108.499 107.129 1.370 RESID 58 (G): CA 43.755 43.755 44.056 -0.301 RESID 58 (G): H 9.318 9.318 7.322 1.996 RESID 59 (P): HA 4.048 4.048 4.960 -0.912 RESID 59 (P): C 173.763 173.763 174.688 -0.925 RESID 59 (P): CA 64.770 64.770 60.431 4.339 RESID 59 (P): CB 31.889 31.889 35.855 -3.966 RESID 60 (K): HA 4.191 4.191 4.588 -0.397 RESID 60 (K): C 174.842 174.842 176.657 -1.815 RESID 60 (K): CA 57.875 57.875 56.023 1.852 RESID 60 (K): CB 31.576 31.576 32.900 -1.324 RESID 61 (D): N 117.768 117.768 124.128 -6.360 RESID 61 (D): HA 4.973 4.973 4.306 0.667 RESID 61 (D): C 178.178 178.178 176.992 1.186 RESID 61 (D): CA 54.687 54.687 55.321 -0.634 RESID 61 (D): CB 43.555 43.555 39.674 3.881 RESID 61 (D): H 7.722 7.722 8.828 -1.106 RESID 62 (I): N 114.244 114.244 121.629 -7.385 RESID 62 (I): HA 4.891 4.891 3.340 1.551 RESID 62 (I): C 178.027 178.027 177.741 0.286 RESID 62 (I): CA 59.994 59.994 63.545 -3.551 RESID 62 (I): CB 40.652 40.652 36.934 3.718 RESID 62 (I): H 6.784 6.784 7.529 -0.745 RESID 63 (F): N 119.819 119.819 118.363 1.456 RESID 63 (F): HA 5.214 5.214 4.384 0.830 RESID 63 (F): CA 54.735 54.735 59.865 -5.130 RESID 63 (F): CB 42.122 42.122 38.864 3.258 RESID 63 (F): H 8.734 8.734 7.688 1.046 RESID 64 (P): HA 4.771 4.771 4.238 0.533 RESID 64 (P): C 174.036 174.036 178.613 -4.577 RESID 64 (P): CA 64.474 64.474 64.711 -0.237 RESID 64 (P): CB 32.662 32.662 33.018 -0.356 RESID 65 (Y): N 124.335 124.335 121.641 2.694 RESID 65 (Y): HA 4.530 4.530 4.275 0.255 RESID 65 (Y): C 173.944 173.944 177.492 -3.548 RESID 65 (Y): CA 61.205 61.205 60.843 0.362 RESID 65 (Y): CB 38.844 38.844 38.060 0.784 RESID 65 (Y): H 8.359 8.359 7.913 0.446 RESID 66 (S): N 114.836 114.836 112.274 2.562 RESID 66 (S): HA 3.505 3.505 4.343 -0.838 RESID 66 (S): C 173.697 173.697 175.395 -1.698 RESID 66 (S): CA 63.078 63.078 59.623 3.455 RESID 66 (S): CB 62.223 62.223 63.080 -0.857 RESID 66 (S): H 8.974 8.974 7.663 1.311 RESID 67 (E): N 118.013 118.013 118.694 -0.681 RESID 67 (E): HA 4.210 4.210 4.174 0.036 RESID 67 (E): C 174.961 174.961 177.500 -2.539 RESID 67 (E): CA 58.330 58.330 57.624 0.706 RESID 67 (E): CB 30.205 30.205 30.762 -0.557 RESID 67 (E): H 8.817 8.817 7.895 0.922 RESID 68 (N): N 113.942 113.942 112.207 1.735 RESID 68 (N): HA 5.015 5.015 5.022 -0.007 RESID 68 (N): C 176.626 176.626 176.531 0.095 RESID 68 (N): CA 53.768 53.768 51.845 1.923 RESID 68 (N): CB 41.948 41.948 39.599 2.349 RESID 68 (N): H 7.448 7.448 7.744 -0.296 RESID 69 (K): N 124.584 124.584 120.491 4.093 RESID 69 (K): HA 3.794 3.794 3.936 -0.142 RESID 69 (K): C 173.330 173.330 175.396 -2.066 RESID 69 (K): CA 61.225 61.225 57.156 4.069 RESID 69 (K): H 7.592 7.592 8.452 -0.860 RESID 70 (E): N 118.408 118.408 118.586 -0.178 RESID 70 (E): HA 4.005 4.005 4.695 -0.690 RESID 70 (E): C 174.588 174.588 173.613 0.975 RESID 70 (E): CA 58.695 58.695 53.183 5.512 RESID 70 (E): CB 28.928 28.928 31.870 -2.942 RESID 70 (E): H 8.478 8.478 8.238 0.240 RESID 71 (K): HA 3.847 3.847 4.396 -0.549 RESID 71 (K): C 173.420 173.420 175.776 -2.356 RESID 71 (K): CA 58.718 58.718 55.800 2.918 RESID 71 (K): CB 32.964 32.964 33.714 -0.750 RESID 72 (Y): N 112.358 112.358 123.131 -10.773 RESID 72 (Y): HA 4.790 4.790 4.299 0.491 RESID 72 (Y): C 174.442 174.442 175.814 -1.372 RESID 72 (Y): CA 55.287 55.287 59.148 -3.861 RESID 72 (Y): CB 37.244 37.244 38.844 -1.601 RESID 72 (Y): H 7.341 7.341 8.161 -0.820 RESID 73 (G): N 110.612 110.612 108.033 2.579 RESID 73 (G): C 177.982 177.982 173.386 4.596 RESID 73 (G): CA 46.623 46.623 44.369 2.254 RESID 73 (G): H 8.076 8.076 8.255 -0.179 RESID 74 (K): N 121.009 121.009 120.791 0.218 RESID 74 (K): CA 53.465 53.465 54.361 -0.895 RESID 74 (K): CB 32.440 32.440 33.350 -0.910 RESID 74 (K): H 7.411 7.411 7.899 -0.488 RESID 75 (P): HA 4.452 4.452 4.412 0.040 RESID 75 (P): C 174.959 174.959 178.058 -3.099 RESID 75 (P): CA 62.861 62.861 64.187 -1.326 RESID 75 (P): CB 32.407 32.407 31.762 0.645 RESID 76 (N): N 121.045 121.045 119.611 1.434 RESID 76 (N): HA 4.445 4.445 4.418 0.027 RESID 76 (N): C 174.145 174.145 174.835 -0.690 RESID 76 (N): CA 55.701 55.701 52.965 2.736 RESID 76 (N): H 8.474 8.474 8.879 -0.405 RESID 77 (K): N 111.466 111.466 120.502 -9.036 RESID 77 (K): HA 4.369 4.369 4.292 0.077 RESID 77 (K): C 173.881 173.881 176.236 -2.355 RESID 77 (K): CA 55.995 55.995 56.380 -0.385 RESID 77 (K): CB 32.538 32.538 32.466 0.072 RESID 77 (K): H 8.543 8.543 7.909 0.634 RESID 78 (R): N 122.233 122.233 121.370 0.863 RESID 78 (R): HA 4.286 4.286 4.064 0.222 RESID 78 (R): C 173.652 173.652 174.812 -1.160 RESID 78 (R): CA 55.780 55.780 57.514 -1.734 RESID 78 (R): CB 29.554 29.554 29.390 0.164 RESID 78 (R): H 8.864 8.864 8.701 0.163 RESID 79 (K): N 128.197 128.197 119.373 8.824 RESID 79 (K): HA 4.221 4.221 4.458 -0.237 RESID 79 (K): C 174.336 174.336 175.686 -1.350 RESID 79 (K): CA 58.986 58.986 55.939 3.047 RESID 79 (K): CB 32.072 32.072 33.115 -1.043 RESID 79 (K): H 8.927 8.927 7.967 0.960 RESID 80 (G): N 114.730 114.730 111.088 3.642 RESID 80 (G): C 176.536 176.536 175.195 1.341 RESID 80 (G): CA 45.992 45.992 45.828 0.164 RESID 80 (G): H 8.943 8.943 8.526 0.417 RESID 81 (F): N 123.770 123.770 118.217 5.553 RESID 81 (F): HA 3.336 3.336 4.607 -1.271 RESID 81 (F): C 174.037 174.037 176.247 -2.210 RESID 81 (F): CA 63.094 63.094 59.221 3.873 RESID 81 (F): CB 39.823 39.823 38.718 1.105 RESID 81 (F): H 8.281 8.281 8.067 0.214 RESID 82 (N): N 119.812 119.812 116.910 2.902 RESID 82 (N): HA 4.458 4.458 4.457 0.001 RESID 82 (N): C 171.290 171.290 176.080 -4.790 RESID 82 (N): CA 56.060 56.060 55.893 0.167 RESID 82 (N): CB 36.390 36.390 38.723 -2.333 RESID 82 (N): H 9.145 9.145 8.442 0.703 RESID 83 (E): N 124.411 124.411 118.951 5.460 RESID 83 (E): HA 4.186 4.186 4.173 0.013 RESID 83 (E): C 172.222 172.222 178.772 -6.550 RESID 83 (E): CA 60.922 60.922 59.347 1.575 RESID 83 (E): CB 28.132 28.132 29.798 -1.666 RESID 83 (E): H 9.560 9.560 8.007 1.553 RESID 84 (G): N 111.388 111.388 106.318 5.070 RESID 84 (G): C 176.445 176.445 174.518 1.927 RESID 84 (G): CA 46.727 46.727 46.587 0.140 RESID 84 (G): H 8.364 8.364 7.464 0.900 RESID 85 (L): N 121.153 121.153 119.568 1.585 RESID 85 (L): HA 4.236 4.236 4.308 -0.072 RESID 85 (L): C 172.285 172.285 177.319 -5.034 RESID 85 (L): CA 56.795 56.795 56.393 0.402 RESID 85 (L): CB 41.113 41.113 43.312 -2.200 RESID 85 (L): H 8.294 8.294 7.332 0.962 RESID 86 (W): N 118.898 118.898 118.513 0.385 RESID 86 (W): HA 4.161 4.161 4.317 -0.156 RESID 86 (W): C 171.741 171.741 176.217 -4.476 RESID 86 (W): CA 62.153 62.153 58.264 3.889 RESID 86 (W): CB 28.424 28.424 29.519 -1.095 RESID 86 (W): H 7.783 7.783 7.562 0.221 RESID 87 (E): N 120.718 120.718 119.502 1.216 RESID 87 (E): HA 3.416 3.416 4.756 -1.340 RESID 87 (E): C 172.957 172.957 174.977 -2.020 RESID 87 (E): CA 60.122 60.122 53.279 6.843 RESID 87 (E): CB 31.021 31.021 30.521 0.500 RESID 87 (E): H 8.779 8.779 7.550 1.229 RESID 88 (I): HA 2.478 2.478 4.200 -1.722 RESID 88 (I): C 177.873 177.873 177.001 0.872 RESID 88 (I): CA 65.248 65.248 62.369 2.879 RESID 88 (I): CB 37.327 37.327 38.237 -0.910 RESID 89 (D): N 114.411 114.411 119.333 -4.922 RESID 89 (D): HA 4.589 4.589 4.525 0.064 RESID 89 (D): C 174.207 174.207 177.572 -3.365 RESID 89 (D): CA 54.740 54.740 56.098 -1.358 RESID 89 (D): CB 42.473 42.473 40.086 2.387 RESID 89 (D): H 5.911 5.911 8.292 -2.381 RESID 90 (N): N 114.358 114.358 113.345 1.013 RESID 90 (N): HA 4.420 4.420 4.330 0.090 RESID 90 (N): C 176.991 176.991 177.099 -0.108 RESID 90 (N): CA 54.855 54.855 56.790 -1.935 RESID 90 (N): CB 40.582 40.582 38.372 2.210 RESID 90 (N): H 7.480 7.480 7.769 -0.289 RESID 91 (N): N 119.185 119.185 115.917 3.268 RESID 91 (N): HA 5.006 5.006 4.958 0.048 RESID 91 (N): CA 51.624 51.624 53.914 -2.290 RESID 91 (N): CB 38.752 38.752 38.748 0.004 RESID 91 (N): H 9.238 9.238 7.735 1.503 RESID 92 (P): HA 4.296 4.296 4.185 0.111 RESID 92 (P): C 173.690 173.690 176.280 -2.590 RESID 92 (P): CA 64.714 64.714 64.453 0.261 RESID 92 (P): CB 31.781 31.781 32.267 -0.486 N HA C CA CB H RESID 4 (S): 2.594 -0.125 5.545 0.288 -0.873 0.450 RESID 5 (M): 3.707 0.045 -1.747 -0.234 -1.465 -0.602 RESID 6 (T): 0.875 -0.445 3.543 1.426 1.111 0.003 RESID 7 (R): ----- 0.011 0.491 -0.926 0.001 ----- RESID 8 (D): -3.112 0.356 2.134 -0.584 ----- -0.475 RESID 9 (F): -0.055 0.075 1.647 0.661 1.398 0.506 RESID 10 (K): -2.319 ----- ----- -2.365 2.339 0.495 RESID 11 (P): ----- -1.002 -0.829 3.493 -2.942 ----- RESID 12 (G): 5.310 ----- 4.551 2.455 ----- 0.827 RESID 13 (D): -5.846 -0.281 1.969 3.951 -2.006 -0.067 RESID 14 (L): -5.032 0.455 -2.935 0.509 -0.789 1.043 RESID 15 (I): -7.494 1.072 -0.062 -0.632 4.290 0.448 RESID 16 (F): -10.545 0.913 -0.060 -0.071 4.886 0.990 RESID 17 (A): -4.305 1.750 -1.983 -1.671 ----- 1.028 RESID 18 (K): 6.330 0.011 3.714 1.868 2.970 2.214 RESID 19 (M): ----- 0.041 0.841 -0.953 2.109 ----- RESID 20 (K): 6.090 ----- ----- 2.003 -0.705 0.355 RESID 21 (G): ----- ----- 3.790 3.051 ----- ----- RESID 22 (Y): ----- -0.131 ----- -2.036 3.265 ----- RESID 23 (P): ----- 0.019 -0.462 0.979 -4.045 ----- RESID 24 (H): 1.796 -1.020 1.969 6.917 -2.786 -0.634 RESID 25 (W): -0.633 -1.249 ----- -2.145 3.188 0.291 RESID 26 (P): ----- -0.457 0.148 1.603 -2.474 ----- RESID 27 (A): 6.712 0.606 -0.285 1.567 3.053 1.193 RESID 28 (R): 1.539 0.927 0.665 -0.935 5.367 0.285 RESID 29 (V): ----- -0.183 1.716 1.059 -1.600 ----- RESID 30 (D): 17.639 0.535 0.013 -0.159 3.428 0.571 RESID 31 (E): -7.313 0.407 -0.967 -0.739 ----- -1.008 RESID 32 (V): 5.537 0.484 ----- -2.265 1.105 0.422 RESID 33 (P): ----- 0.354 -2.916 -1.337 1.019 ----- RESID 34 (D): 0.636 -0.184 1.807 0.466 -0.372 0.745 RESID 35 (G): ----- ----- 4.839 1.579 ----- ----- RESID 36 (A): ----- 0.189 ----- 0.148 0.247 ----- RESID 37 (V): -1.807 -0.228 -0.211 -1.261 -0.990 -0.411 RESID 38 (K): 4.377 ----- -0.712 -2.139 -1.732 -0.182 RESID 40 (P): ----- -0.863 0.259 2.862 -0.059 ----- RESID 41 (T): ----- -0.523 3.723 1.456 0.370 ----- RESID 42 (N): -3.215 -0.616 2.469 5.856 -0.531 0.046 RESID 43 (K): -12.812 -0.077 0.531 -0.497 3.743 -1.542 RESID 44 (L): -6.859 0.573 ----- -4.083 2.290 0.055 RESID 45 (P): ----- -0.211 -1.842 -2.708 -1.848 ----- RESID 46 (I): 1.776 0.599 0.311 -5.828 ----- 0.167 RESID 47 (F): 10.317 0.521 1.387 -1.510 0.980 1.035 RESID 48 (F): 6.217 -0.183 1.350 -3.135 1.059 0.375 RESID 49 (F): 4.034 -0.212 -0.338 2.807 -1.563 1.167 RESID 50 (G): 5.483 ----- 2.492 3.304 ----- 2.159 RESID 51 (T): -10.363 -0.633 3.575 1.420 -4.016 -0.774 RESID 52 (H): -4.372 -1.719 2.359 0.517 -4.038 -0.668 RESID 53 (E): -5.832 -0.420 0.387 0.007 -1.735 -1.687 RESID 54 (T): -5.938 1.327 2.921 -1.677 ----- -0.654 RESID 55 (A): ----- 0.168 -1.461 -2.078 4.212 ----- RESID 56 (F): 4.374 1.086 1.168 -2.823 2.479 0.258 RESID 57 (L): 2.292 0.233 1.030 -1.431 2.826 1.024 RESID 58 (G): 1.370 ----- ----- -0.301 ----- 1.996 RESID 59 (P): ----- -0.912 -0.925 4.339 -3.966 ----- RESID 60 (K): ----- -0.397 -1.815 1.852 -1.324 ----- RESID 61 (D): -6.360 0.667 1.186 -0.634 3.881 -1.106 RESID 62 (I): -7.385 1.551 0.286 -3.551 3.718 -0.745 RESID 63 (F): 1.456 0.830 ----- -5.130 3.258 1.046 RESID 64 (P): ----- 0.533 -4.577 -0.237 -0.356 ----- RESID 65 (Y): 2.694 0.255 -3.548 0.362 0.784 0.446 RESID 66 (S): 2.562 -0.838 -1.698 3.455 -0.857 1.311 RESID 67 (E): -0.681 0.036 -2.539 0.706 -0.557 0.922 RESID 68 (N): 1.735 -0.007 0.095 1.923 2.349 -0.296 RESID 69 (K): 4.093 -0.142 -2.066 4.069 ----- -0.860 RESID 70 (E): -0.178 -0.690 0.975 5.512 -2.942 0.240 RESID 71 (K): ----- -0.549 -2.356 2.918 -0.750 ----- RESID 72 (Y): -10.773 0.491 -1.372 -3.861 -1.601 -0.820 RESID 73 (G): 2.579 ----- 4.596 2.254 ----- -0.179 RESID 74 (K): 0.218 ----- ----- -0.895 -0.910 -0.488 RESID 75 (P): ----- 0.040 -3.099 -1.326 0.645 ----- RESID 76 (N): 1.434 0.027 -0.690 2.736 ----- -0.405 RESID 77 (K): -9.036 0.077 -2.355 -0.385 0.072 0.634 RESID 78 (R): 0.863 0.222 -1.160 -1.734 0.164 0.163 RESID 79 (K): 8.824 -0.237 -1.350 3.047 -1.043 0.960 RESID 80 (G): 3.642 ----- 1.341 0.164 ----- 0.417 RESID 81 (F): 5.553 -1.271 -2.210 3.873 1.105 0.214 RESID 82 (N): 2.902 0.001 -4.790 0.167 -2.333 0.703 RESID 83 (E): 5.460 0.013 -6.550 1.575 -1.666 1.553 RESID 84 (G): 5.070 ----- 1.927 0.140 ----- 0.900 RESID 85 (L): 1.585 -0.072 -5.034 0.402 -2.200 0.962 RESID 86 (W): 0.385 -0.156 -4.476 3.889 -1.095 0.221 RESID 87 (E): 1.216 -1.340 -2.020 6.843 0.500 1.229 RESID 88 (I): ----- -1.722 0.872 2.879 -0.910 ----- RESID 89 (D): -4.922 0.064 -3.365 -1.358 2.387 -2.381 RESID 90 (N): 1.013 0.090 -0.108 -1.935 2.210 -0.289 RESID 91 (N): 3.268 0.048 ----- -2.290 0.004 1.503 RESID 92 (P): ----- 0.111 -2.590 0.261 -0.486 ----- DATA CS_STAT_INFO N RMS: 5.585 ppm Count: 66 Average Difference: -0.278 +/- 5.621 ppm DATA CS_STAT_INFO HA RMS: 0.664 ppm Count: 94 Average Difference: 0.038 +/- 0.666 ppm DATA CS_STAT_INFO C RMS: 2.517 ppm Count: 78 Average Difference: -0.018 +/- 2.534 ppm DATA CS_STAT_INFO CA RMS: 2.538 ppm Count: 89 Average Difference: -0.405 +/- 2.520 ppm DATA CS_STAT_INFO CB RMS: 2.316 ppm Count: 73 Average Difference: -0.264 +/- 2.317 ppm DATA CS_STAT_INFO HN RMS: 0.930 ppm Count: 66 Average Difference: -0.262 +/- 0.899 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.151 4.937 RESID 3 (G): CA 45.330 45.330 43.789 1.541 RESID 4 (S): N 115.847 115.847 115.031 0.816 RESID 4 (S): HA 4.480 4.480 4.736 -0.256 RESID 4 (S): C 177.991 177.991 171.934 6.057 RESID 4 (S): CA 58.742 58.742 58.783 -0.041 RESID 4 (S): CB 63.820 63.820 65.159 -1.339 RESID 4 (S): H 8.207 8.207 7.822 0.385 RESID 5 (M): N 125.867 125.867 122.067 3.800 RESID 5 (M): HA 4.580 4.580 4.678 -0.098 RESID 5 (M): C 174.825 174.825 176.025 -1.200 RESID 5 (M): CA 54.733 54.733 54.461 0.272 RESID 5 (M): CB 33.527 33.527 35.853 -2.326 RESID 5 (M): H 8.148 8.148 8.850 -0.702 RESID 6 (T): N 115.828 115.828 115.597 0.231 RESID 6 (T): HA 3.903 3.903 4.514 -0.611 RESID 6 (T): C 176.930 176.930 172.883 4.047 RESID 6 (T): CA 63.034 63.034 61.132 1.902 RESID 6 (T): CB 69.308 69.308 68.629 0.679 RESID 6 (T): H 8.408 8.408 8.595 -0.187 RESID 7 (R): HA 4.276 4.276 4.270 0.006 RESID 7 (R): C 176.546 176.546 176.226 0.320 RESID 7 (R): CA 55.813 55.813 56.429 -0.616 RESID 7 (R): CB 30.556 30.556 30.521 0.035 RESID 8 (D): N 121.762 121.762 124.619 -2.857 RESID 8 (D): HA 4.537 4.537 4.160 0.377 RESID 8 (D): C 177.750 177.750 175.255 2.495 RESID 8 (D): CA 54.117 54.117 54.702 -0.585 RESID 8 (D): H 8.066 8.066 8.412 -0.346 RESID 9 (F): N 119.991 119.991 120.243 -0.252 RESID 9 (F): HA 4.734 4.734 4.974 -0.240 RESID 9 (F): C 176.838 176.838 175.425 1.413 RESID 9 (F): CA 58.303 58.303 57.597 0.706 RESID 9 (F): CB 41.594 41.594 40.484 1.110 RESID 9 (F): H 8.103 8.103 7.641 0.462 RESID 10 (K): N 122.957 122.957 124.604 -1.647 RESID 10 (K): CA 53.167 53.167 56.066 -2.899 RESID 10 (K): CB 33.495 33.495 31.879 1.616 RESID 10 (K): H 9.087 9.087 8.693 0.394 RESID 11 (P): HA 3.903 3.903 4.950 -1.047 RESID 11 (P): C 173.988 173.988 174.718 -0.730 RESID 11 (P): CA 63.874 63.874 61.181 2.693 RESID 11 (P): CB 31.623 31.623 34.834 -3.211 RESID 12 (G): N 115.413 115.413 111.314 4.099 RESID 12 (G): C 176.966 176.966 172.522 4.444 RESID 12 (G): CA 44.651 44.651 42.117 2.534 RESID 12 (G): H 9.667 9.667 8.905 0.762 RESID 13 (D): N 122.208 122.208 128.489 -6.281 RESID 13 (D): HA 4.601 4.601 4.678 -0.077 RESID 13 (D): C 176.244 176.244 174.252 1.992 RESID 13 (D): CA 55.870 55.870 52.217 3.653 RESID 13 (D): CB 40.794 40.794 42.758 -1.964 RESID 13 (D): H 8.303 8.303 8.448 -0.145 RESID 14 (L): N 121.306 121.306 125.813 -4.507 RESID 14 (L): HA 4.982 4.982 4.613 0.369 RESID 14 (L): C 173.461 173.461 176.315 -2.854 RESID 14 (L): CA 54.516 54.516 53.545 0.971 RESID 14 (L): CB 40.999 40.999 42.160 -1.161 RESID 14 (L): H 8.618 8.618 7.999 0.619 RESID 15 (I): N 118.806 118.806 124.980 -6.174 RESID 15 (I): HA 5.356 5.356 4.253 1.103 RESID 15 (I): C 175.982 175.982 175.619 0.363 RESID 15 (I): CA 60.481 60.481 61.368 -0.887 RESID 15 (I): CB 44.142 44.142 39.599 4.543 RESID 15 (I): H 8.864 8.864 8.596 0.268 RESID 16 (F): N 112.472 112.472 123.565 -11.093 RESID 16 (F): HA 5.306 5.306 4.331 0.975 RESID 16 (F): C 176.239 176.239 176.088 0.151 RESID 16 (F): CA 58.603 58.603 59.150 -0.547 RESID 16 (F): CB 43.305 43.305 38.117 5.188 RESID 16 (F): H 9.411 9.411 8.713 0.699 RESID 17 (A): N 123.889 123.889 126.179 -2.290 RESID 17 (A): HA 5.348 5.348 3.667 1.681 RESID 17 (A): C 174.426 174.426 176.657 -2.231 RESID 17 (A): CA 50.062 50.062 51.669 -1.607 RESID 17 (A): H 9.658 9.658 8.624 1.034 RESID 18 (K): N 127.760 127.760 121.328 6.432 RESID 18 (K): HA 4.697 4.697 4.724 -0.027 RESID 18 (K): C 178.554 178.554 174.761 3.793 RESID 18 (K): CA 53.893 53.893 52.029 1.864 RESID 18 (K): CB 35.291 35.291 32.261 3.030 RESID 18 (K): H 9.421 9.421 7.402 2.019 RESID 19 (M): HA 4.656 4.656 4.622 0.034 RESID 19 (M): C 175.741 175.741 174.775 0.966 RESID 19 (M): CA 53.916 53.916 54.706 -0.790 RESID 19 (M): CB 35.799 35.799 33.604 2.195 RESID 20 (K): N 124.062 124.062 117.725 6.337 RESID 20 (K): CA 58.585 58.585 56.099 2.486 RESID 20 (K): CB 31.978 31.978 33.089 -1.111 RESID 20 (K): H 8.645 8.645 8.070 0.575 RESID 21 (G): C 176.205 176.205 172.273 3.932 RESID 21 (G): CA 45.142 45.142 41.760 3.382 RESID 22 (Y): HA 4.573 4.573 4.659 -0.086 RESID 22 (Y): CA 55.748 55.748 57.725 -1.978 RESID 22 (Y): CB 41.331 41.331 38.248 3.083 RESID 23 (P): HA 4.759 4.759 5.076 -0.317 RESID 23 (P): C 174.587 174.587 175.169 -0.582 RESID 23 (P): CA 62.072 62.072 61.683 0.389 RESID 23 (P): CB 31.077 31.077 34.735 -3.658 RESID 24 (H): N 119.190 119.190 114.795 4.395 RESID 24 (H): HA 3.983 3.983 5.346 -1.363 RESID 24 (H): C 175.555 175.555 173.823 1.732 RESID 24 (H): CA 60.973 60.973 54.302 6.671 RESID 24 (H): CB 30.689 30.689 32.714 -2.025 RESID 24 (H): H 8.158 8.158 8.649 -0.491 RESID 25 (W): N 127.435 127.435 122.448 4.987 RESID 25 (W): HA 3.760 3.760 5.324 -1.564 RESID 25 (W): CA 55.890 55.890 56.813 -0.923 RESID 25 (W): CB 32.879 32.879 29.998 2.881 RESID 25 (W): H 9.211 9.211 8.612 0.599 RESID 26 (P): HA 4.217 4.217 4.670 -0.453 RESID 26 (P): C 176.279 176.279 176.246 0.033 RESID 26 (P): CA 63.140 63.140 61.330 1.810 RESID 26 (P): CB 32.171 32.171 34.907 -2.736 RESID 27 (A): N 130.162 130.162 122.397 7.765 RESID 27 (A): HA 4.981 4.981 4.448 0.533 RESID 27 (A): C 177.227 177.227 177.403 -0.176 RESID 27 (A): CA 52.574 52.574 50.565 2.009 RESID 27 (A): CB 23.239 23.239 20.127 3.112 RESID 27 (A): H 9.394 9.394 8.163 1.231 RESID 28 (R): N 117.381 117.381 121.879 -4.498 RESID 28 (R): HA 5.421 5.421 4.411 1.010 RESID 28 (R): C 176.465 176.465 175.354 1.111 RESID 28 (R): CA 53.662 53.662 54.856 -1.194 RESID 28 (R): CB 35.058 35.058 30.102 4.955 RESID 28 (R): H 8.806 8.806 8.494 0.312 RESID 29 (V): HA 4.109 4.109 4.241 -0.132 RESID 29 (V): C 175.996 175.996 174.781 1.215 RESID 29 (V): CA 62.810 62.810 61.587 1.222 RESID 29 (V): CB 31.108 31.108 32.659 -1.551 RESID 30 (D): N 133.830 133.830 118.789 15.041 RESID 30 (D): HA 5.198 5.198 4.551 0.647 RESID 30 (D): C 176.207 176.207 177.438 -1.231 RESID 30 (D): CA 53.007 53.007 54.487 -1.480 RESID 30 (D): CB 44.130 44.130 42.011 2.119 RESID 30 (D): H 8.892 8.892 8.414 0.478 RESID 31 (E): N 115.905 115.905 122.041 -6.136 RESID 31 (E): HA 4.409 4.409 3.993 0.416 RESID 31 (E): C 175.192 175.192 175.911 -0.719 RESID 31 (E): CA 55.389 55.389 56.881 -1.492 RESID 31 (E): H 7.966 7.966 8.762 -0.796 RESID 32 (V): N 122.794 122.794 116.817 5.977 RESID 32 (V): HA 4.303 4.303 3.682 0.621 RESID 32 (V): CA 60.408 60.408 62.698 -2.290 RESID 32 (V): CB 32.333 32.333 30.533 1.800 RESID 32 (V): H 8.702 8.702 7.770 0.932 RESID 33 (P): HA 4.572 4.572 4.131 0.441 RESID 33 (P): C 175.366 175.366 178.545 -3.179 RESID 33 (P): CA 63.702 63.702 65.818 -2.116 RESID 33 (P): CB 32.736 32.736 32.095 0.641 RESID 34 (D): N 119.187 119.187 118.295 0.892 RESID 34 (D): HA 4.679 4.679 4.889 -0.210 RESID 34 (D): C 175.713 175.713 173.926 1.787 RESID 34 (D): CA 53.013 53.013 52.798 0.215 RESID 34 (D): CB 40.850 40.850 41.035 -0.186 RESID 34 (D): H 8.686 8.686 8.015 0.671 RESID 35 (G): C 177.458 177.458 172.654 4.804 RESID 35 (G): CA 45.507 45.507 43.874 1.633 RESID 36 (A): HA 4.404 4.404 4.188 0.216 RESID 36 (A): CA 52.010 52.010 51.813 0.197 RESID 36 (A): CB 19.909 19.909 19.732 0.177 RESID 37 (V): N 119.594 119.594 123.259 -3.665 RESID 37 (V): HA 3.932 3.932 4.056 -0.124 RESID 37 (V): C 175.966 175.966 176.232 -0.266 RESID 37 (V): CA 62.810 62.810 64.000 -1.190 RESID 37 (V): CB 32.267 32.267 32.285 -0.018 RESID 37 (V): H 8.037 8.037 8.467 -0.430 RESID 38 (K): N 125.676 125.676 120.640 5.036 RESID 38 (K): C 173.865 173.865 174.860 -0.995 RESID 38 (K): CA 54.278 54.278 56.620 -2.342 RESID 38 (K): CB 31.740 31.740 33.456 -1.716 RESID 38 (K): H 8.292 8.292 8.358 -0.066 RESID 40 (P): HA 4.387 4.387 5.297 -0.910 RESID 40 (P): C 175.535 175.535 175.453 0.082 RESID 40 (P): CA 62.330 62.330 59.274 3.056 RESID 40 (P): CB 32.086 32.086 32.099 -0.013 RESID 41 (T): HA 4.027 4.027 4.639 -0.612 RESID 41 (T): C 176.795 176.795 173.205 3.590 RESID 41 (T): CA 63.693 63.693 62.477 1.216 RESID 41 (T): CB 69.370 69.370 68.841 0.529 RESID 42 (N): N 118.513 118.513 122.163 -3.650 RESID 42 (N): HA 4.530 4.530 5.248 -0.718 RESID 42 (N): C 177.230 177.230 174.892 2.338 RESID 42 (N): CA 56.373 56.373 50.420 5.953 RESID 42 (N): CB 37.618 37.618 37.962 -0.344 RESID 42 (N): H 8.752 8.752 8.559 0.193 RESID 43 (K): N 115.898 115.898 128.719 -12.821 RESID 43 (K): HA 4.710 4.710 4.731 -0.021 RESID 43 (K): C 177.032 177.032 175.944 1.088 RESID 43 (K): CA 54.957 54.957 55.224 -0.266 RESID 43 (K): CB 36.600 36.600 33.437 3.163 RESID 43 (K): H 7.723 7.723 8.714 -0.991 RESID 44 (L): N 121.006 121.006 129.480 -8.474 RESID 44 (L): HA 5.000 5.000 4.410 0.590 RESID 44 (L): CA 51.842 51.842 54.266 -2.424 RESID 44 (L): CB 44.418 44.418 40.510 3.908 RESID 44 (L): H 9.063 9.063 8.551 0.512 RESID 45 (P): HA 4.392 4.392 4.316 0.076 RESID 45 (P): C 177.051 177.051 177.823 -0.772 RESID 45 (P): CA 62.000 62.000 63.865 -1.865 RESID 45 (P): CB 30.737 30.737 32.045 -1.308 RESID 46 (I): N 125.996 125.996 125.132 0.864 RESID 46 (I): HA 4.564 4.564 3.720 0.844 RESID 46 (I): C 176.985 176.985 175.950 1.035 RESID 46 (I): CA 57.051 57.051 62.761 -5.710 RESID 46 (I): H 8.908 8.908 8.759 0.149 RESID 47 (F): N 128.276 128.276 117.695 10.581 RESID 47 (F): HA 4.827 4.827 4.474 0.353 RESID 47 (F): C 177.835 177.835 176.053 1.782 RESID 47 (F): CA 56.099 56.099 57.884 -1.785 RESID 47 (F): CB 41.217 41.217 40.827 0.390 RESID 47 (F): H 8.739 8.739 7.784 0.955 RESID 48 (F): N 125.953 125.953 117.622 8.331 RESID 48 (F): HA 4.251 4.251 4.579 -0.328 RESID 48 (F): C 175.869 175.869 174.663 1.206 RESID 48 (F): CA 56.744 56.744 59.700 -2.956 RESID 48 (F): CB 38.835 38.835 36.883 1.952 RESID 48 (F): H 8.545 8.545 8.007 0.538 RESID 49 (F): N 122.197 122.197 118.190 4.007 RESID 49 (F): HA 4.400 4.400 4.516 -0.116 RESID 49 (F): C 174.016 174.016 173.898 0.118 RESID 49 (F): CA 59.916 59.916 55.319 4.596 RESID 49 (F): CB 39.799 39.799 41.736 -1.937 RESID 49 (F): H 8.619 8.619 7.400 1.219 RESID 50 (G): N 114.083 114.083 107.083 7.000 RESID 50 (G): C 175.636 175.636 173.118 2.518 RESID 50 (G): CA 46.718 46.718 43.936 2.782 RESID 50 (G): H 10.329 10.329 7.897 2.432 RESID 51 (T): N 111.210 111.210 117.914 -6.704 RESID 51 (T): HA 3.980 3.980 4.534 -0.554 RESID 51 (T): C 175.588 175.588 171.946 3.642 RESID 51 (T): CA 62.223 62.223 61.303 0.920 RESID 51 (T): CB 68.346 68.346 72.096 -3.750 RESID 51 (T): H 7.882 7.882 8.565 -0.683 RESID 52 (H): N 115.544 115.544 120.806 -5.262 RESID 52 (H): HA 3.712 3.712 5.406 -1.694 RESID 52 (H): C 177.717 177.717 175.425 2.292 RESID 52 (H): CA 54.860 54.860 54.719 0.141 RESID 52 (H): CB 26.388 26.388 30.265 -3.877 RESID 52 (H): H 7.791 7.791 8.540 -0.749 RESID 53 (E): N 117.517 117.517 123.390 -5.873 RESID 53 (E): HA 4.298 4.298 4.738 -0.440 RESID 53 (E): C 176.958 176.958 176.574 0.384 RESID 53 (E): CA 55.403 55.403 55.402 0.001 RESID 53 (E): CB 31.588 31.588 33.227 -1.639 RESID 53 (E): H 6.795 6.795 8.492 -1.697 RESID 54 (T): N 111.182 111.182 117.116 -5.934 RESID 54 (T): HA 5.648 5.648 4.329 1.319 RESID 54 (T): C 177.234 177.234 174.184 3.050 RESID 54 (T): CA 59.894 59.894 61.500 -1.606 RESID 54 (T): H 8.139 8.139 8.843 -0.704 RESID 55 (A): HA 4.403 4.403 4.207 0.196 RESID 55 (A): C 176.601 176.601 177.772 -1.171 RESID 55 (A): CA 51.079 51.079 53.196 -2.117 RESID 55 (A): CB 23.285 23.285 19.109 4.176 RESID 56 (F): N 118.058 118.058 112.651 5.407 RESID 56 (F): HA 5.678 5.678 4.600 1.078 RESID 56 (F): C 175.962 175.962 175.274 0.688 RESID 56 (F): CA 56.008 56.008 58.878 -2.870 RESID 56 (F): CB 39.995 39.995 37.847 2.148 RESID 56 (F): H 8.523 8.523 8.239 0.284 RESID 57 (L): N 123.344 123.344 120.184 3.160 RESID 57 (L): HA 4.929 4.929 4.647 0.282 RESID 57 (L): C 175.584 175.584 175.159 0.425 RESID 57 (L): CA 53.463 53.463 55.130 -1.667 RESID 57 (L): CB 46.545 46.545 44.306 2.239 RESID 57 (L): H 8.579 8.579 7.774 0.805 RESID 58 (G): N 108.499 108.499 107.076 1.423 RESID 58 (G): CA 43.755 43.755 45.034 -1.279 RESID 58 (G): H 9.318 9.318 7.221 2.097 RESID 59 (P): HA 4.048 4.048 4.902 -0.854 RESID 59 (P): C 173.763 173.763 174.662 -0.899 RESID 59 (P): CA 64.770 64.770 60.435 4.335 RESID 59 (P): CB 31.889 31.889 35.621 -3.732 RESID 60 (K): HA 4.191 4.191 4.548 -0.357 RESID 60 (K): C 174.842 174.842 176.564 -1.722 RESID 60 (K): CA 57.875 57.875 56.074 1.801 RESID 60 (K): CB 31.576 31.576 32.709 -1.133 RESID 61 (D): N 117.768 117.768 123.064 -5.296 RESID 61 (D): HA 4.973 4.973 4.307 0.666 RESID 61 (D): C 178.178 178.178 177.067 1.111 RESID 61 (D): CA 54.687 54.687 55.764 -1.077 RESID 61 (D): CB 43.555 43.555 39.733 3.822 RESID 61 (D): H 7.722 7.722 8.755 -1.033 RESID 62 (I): N 114.244 114.244 121.484 -7.240 RESID 62 (I): HA 4.891 4.891 3.447 1.444 RESID 62 (I): C 178.027 178.027 177.266 0.761 RESID 62 (I): CA 59.994 59.994 63.930 -3.936 RESID 62 (I): CB 40.652 40.652 37.066 3.586 RESID 62 (I): H 6.784 6.784 7.753 -0.969 RESID 63 (F): N 119.819 119.819 119.356 0.463 RESID 63 (F): HA 5.214 5.214 4.274 0.940 RESID 63 (F): CA 54.735 54.735 59.883 -5.148 RESID 63 (F): CB 42.122 42.122 38.665 3.457 RESID 63 (F): H 8.734 8.734 7.646 1.088 RESID 64 (P): HA 4.771 4.771 4.360 0.411 RESID 64 (P): C 174.036 174.036 178.258 -4.222 RESID 64 (P): CA 64.474 64.474 64.328 0.146 RESID 64 (P): CB 32.662 32.662 32.693 -0.031 RESID 65 (Y): N 124.335 124.335 121.377 2.958 RESID 65 (Y): HA 4.530 4.530 4.339 0.191 RESID 65 (Y): C 173.944 173.944 177.204 -3.260 RESID 65 (Y): CA 61.205 61.205 61.104 0.101 RESID 65 (Y): CB 38.844 38.844 38.099 0.745 RESID 65 (Y): H 8.359 8.359 8.051 0.308 RESID 66 (S): N 114.836 114.836 112.171 2.665 RESID 66 (S): HA 3.505 3.505 4.368 -0.863 RESID 66 (S): C 173.697 173.697 175.428 -1.731 RESID 66 (S): CA 63.078 63.078 59.713 3.365 RESID 66 (S): CB 62.223 62.223 63.046 -0.823 RESID 66 (S): H 8.974 8.974 7.716 1.258 RESID 67 (E): N 118.013 118.013 118.669 -0.656 RESID 67 (E): HA 4.210 4.210 4.168 0.042 RESID 67 (E): C 174.961 174.961 177.556 -2.595 RESID 67 (E): CA 58.330 58.330 57.972 0.358 RESID 67 (E): CB 30.205 30.205 30.995 -0.790 RESID 67 (E): H 8.817 8.817 7.883 0.934 RESID 68 (N): N 113.942 113.942 110.773 3.169 RESID 68 (N): HA 5.015 5.015 5.091 -0.076 RESID 68 (N): C 176.626 176.626 176.277 0.349 RESID 68 (N): CA 53.768 53.768 52.024 1.744 RESID 68 (N): CB 41.948 41.948 39.218 2.730 RESID 68 (N): H 7.448 7.448 7.875 -0.427 RESID 69 (K): N 124.584 124.584 121.152 3.432 RESID 69 (K): HA 3.794 3.794 3.926 -0.132 RESID 69 (K): C 173.330 173.330 174.873 -1.543 RESID 69 (K): CA 61.225 61.225 57.504 3.721 RESID 69 (K): H 7.592 7.592 8.715 -1.123 RESID 70 (E): N 118.408 118.408 117.419 0.989 RESID 70 (E): HA 4.005 4.005 4.910 -0.905 RESID 70 (E): C 174.588 174.588 173.797 0.791 RESID 70 (E): CA 58.695 58.695 52.956 5.739 RESID 70 (E): CB 28.928 28.928 30.578 -1.650 RESID 70 (E): H 8.478 8.478 7.898 0.580 RESID 71 (K): HA 3.847 3.847 4.329 -0.482 RESID 71 (K): C 173.420 173.420 175.413 -1.993 RESID 71 (K): CA 58.718 58.718 55.559 3.159 RESID 71 (K): CB 32.964 32.964 33.796 -0.832 RESID 72 (Y): N 112.358 112.358 122.770 -10.412 RESID 72 (Y): HA 4.790 4.790 4.230 0.560 RESID 72 (Y): C 174.442 174.442 176.003 -1.561 RESID 72 (Y): CA 55.287 55.287 59.058 -3.771 RESID 72 (Y): CB 37.244 37.244 38.979 -1.735 RESID 72 (Y): H 7.341 7.341 8.426 -1.085 RESID 73 (G): N 110.612 110.612 108.543 2.069 RESID 73 (G): C 177.982 177.982 173.557 4.425 RESID 73 (G): CA 46.623 46.623 44.255 2.369 RESID 73 (G): H 8.076 8.076 8.135 -0.059 RESID 74 (K): N 121.009 121.009 120.037 0.972 RESID 74 (K): CA 53.465 53.465 53.856 -0.391 RESID 74 (K): CB 32.440 32.440 32.824 -0.384 RESID 74 (K): H 7.411 7.411 7.858 -0.447 RESID 75 (P): HA 4.452 4.452 4.275 0.177 RESID 75 (P): C 174.959 174.959 178.177 -3.218 RESID 75 (P): CA 62.861 62.861 64.874 -2.014 RESID 75 (P): CB 32.407 32.407 31.988 0.419 RESID 76 (N): N 121.045 121.045 119.645 1.400 RESID 76 (N): HA 4.445 4.445 4.412 0.033 RESID 76 (N): C 174.145 174.145 174.603 -0.458 RESID 76 (N): CA 55.701 55.701 52.599 3.102 RESID 76 (N): H 8.474 8.474 8.752 -0.278 RESID 77 (K): N 111.466 111.466 120.445 -8.979 RESID 77 (K): HA 4.369 4.369 4.196 0.173 RESID 77 (K): C 173.881 173.881 176.497 -2.616 RESID 77 (K): CA 55.995 55.995 56.186 -0.191 RESID 77 (K): CB 32.538 32.538 32.350 0.188 RESID 77 (K): H 8.543 8.543 7.948 0.595 RESID 78 (R): N 122.233 122.233 119.486 2.747 RESID 78 (R): HA 4.286 4.286 3.959 0.327 RESID 78 (R): C 173.652 173.652 174.459 -0.807 RESID 78 (R): CA 55.780 55.780 57.237 -1.458 RESID 78 (R): CB 29.554 29.554 29.352 0.202 RESID 78 (R): H 8.864 8.864 8.831 0.033 RESID 79 (K): N 128.197 128.197 118.609 9.588 RESID 79 (K): HA 4.221 4.221 4.577 -0.356 RESID 79 (K): C 174.336 174.336 175.628 -1.292 RESID 79 (K): CA 58.986 58.986 55.936 3.050 RESID 79 (K): CB 32.072 32.072 33.170 -1.098 RESID 79 (K): H 8.927 8.927 8.237 0.690 RESID 80 (G): N 114.730 114.730 108.626 6.104 RESID 80 (G): C 176.536 176.536 175.450 1.086 RESID 80 (G): CA 45.992 45.992 45.708 0.284 RESID 80 (G): H 8.943 8.943 8.683 0.260 RESID 81 (F): N 123.770 123.770 120.161 3.609 RESID 81 (F): HA 3.336 3.336 4.170 -0.834 RESID 81 (F): C 174.037 174.037 176.328 -2.291 RESID 81 (F): CA 63.094 63.094 60.487 2.607 RESID 81 (F): CB 39.823 39.823 38.591 1.232 RESID 81 (F): H 8.281 8.281 8.309 -0.028 RESID 82 (N): N 119.812 119.812 116.426 3.386 RESID 82 (N): HA 4.458 4.458 4.298 0.160 RESID 82 (N): C 171.290 171.290 176.798 -5.508 RESID 82 (N): CA 56.060 56.060 55.969 0.091 RESID 82 (N): CB 36.390 36.390 38.396 -2.006 RESID 82 (N): H 9.145 9.145 8.477 0.668 RESID 83 (E): N 124.411 124.411 118.858 5.553 RESID 83 (E): HA 4.186 4.186 3.998 0.188 RESID 83 (E): C 172.222 172.222 178.698 -6.476 RESID 83 (E): CA 60.922 60.922 59.145 1.776 RESID 83 (E): CB 28.132 28.132 29.972 -1.840 RESID 83 (E): H 9.560 9.560 7.774 1.786 RESID 84 (G): N 111.388 111.388 106.546 4.842 RESID 84 (G): C 176.445 176.445 174.868 1.577 RESID 84 (G): CA 46.727 46.727 46.590 0.137 RESID 84 (G): H 8.364 8.364 7.285 1.079 RESID 85 (L): N 121.153 121.153 120.495 0.658 RESID 85 (L): HA 4.236 4.236 4.278 -0.042 RESID 85 (L): C 172.285 172.285 177.633 -5.348 RESID 85 (L): CA 56.795 56.795 56.811 -0.016 RESID 85 (L): CB 41.113 41.113 43.052 -1.939 RESID 85 (L): H 8.294 8.294 7.704 0.590 RESID 86 (W): N 118.898 118.898 118.511 0.387 RESID 86 (W): HA 4.161 4.161 4.341 -0.180 RESID 86 (W): C 171.741 171.741 176.166 -4.425 RESID 86 (W): CA 62.153 62.153 58.456 3.697 RESID 86 (W): CB 28.424 28.424 29.627 -1.203 RESID 86 (W): H 7.783 7.783 7.345 0.438 RESID 87 (E): N 120.718 120.718 119.258 1.460 RESID 87 (E): HA 3.416 3.416 4.688 -1.272 RESID 87 (E): C 172.957 172.957 174.959 -2.002 RESID 87 (E): CA 60.122 60.122 53.163 6.959 RESID 87 (E): CB 31.021 31.021 30.319 0.702 RESID 87 (E): H 8.779 8.779 7.502 1.277 RESID 88 (I): HA 2.478 2.478 4.213 -1.735 RESID 88 (I): C 177.873 177.873 177.272 0.601 RESID 88 (I): CA 65.248 65.248 62.265 2.983 RESID 88 (I): CB 37.327 37.327 38.416 -1.089 RESID 89 (D): N 114.411 114.411 119.312 -4.901 RESID 89 (D): HA 4.589 4.589 4.482 0.107 RESID 89 (D): C 174.207 174.207 177.588 -3.381 RESID 89 (D): CA 54.740 54.740 56.546 -1.806 RESID 89 (D): CB 42.473 42.473 40.378 2.095 RESID 89 (D): H 5.911 5.911 7.800 -1.889 RESID 90 (N): N 114.358 114.358 114.040 0.318 RESID 90 (N): HA 4.420 4.420 4.398 0.022 RESID 90 (N): C 176.991 176.991 177.123 -0.132 RESID 90 (N): CA 54.855 54.855 56.591 -1.736 RESID 90 (N): CB 40.582 40.582 38.043 2.539 RESID 90 (N): H 7.480 7.480 7.789 -0.309 RESID 91 (N): N 119.185 119.185 114.893 4.292 RESID 91 (N): HA 5.006 5.006 4.821 0.185 RESID 91 (N): CA 51.624 51.624 53.907 -2.283 RESID 91 (N): CB 38.752 38.752 38.721 0.031 RESID 91 (N): H 9.238 9.238 7.769 1.469 RESID 92 (P): HA 4.296 4.296 4.193 0.103 RESID 92 (P): C 173.690 173.690 176.287 -2.597 RESID 92 (P): CA 64.714 64.714 64.627 0.087 RESID 92 (P): CB 31.781 31.781 32.382 -0.601 N HA C CA CB H RESID 4 (S): 0.816 -0.256 6.057 -0.041 -1.339 0.385 RESID 5 (M): 3.800 -0.098 -1.200 0.272 -2.326 -0.702 RESID 6 (T): 0.231 -0.611 4.047 1.902 0.679 -0.187 RESID 7 (R): ----- 0.006 0.320 -0.616 0.035 ----- RESID 8 (D): -2.857 0.377 2.495 -0.585 ----- -0.346 RESID 9 (F): -0.252 -0.240 1.413 0.706 1.110 0.462 RESID 10 (K): -1.647 ----- ----- -2.899 1.616 0.394 RESID 11 (P): ----- -1.047 -0.730 2.693 -3.211 ----- RESID 12 (G): 4.099 ----- 4.444 2.534 ----- 0.762 RESID 13 (D): -6.281 -0.077 1.992 3.653 -1.964 -0.145 RESID 14 (L): -4.507 0.369 -2.854 0.971 -1.161 0.619 RESID 15 (I): -6.174 1.103 0.363 -0.887 4.543 0.268 RESID 16 (F): -11.093 0.975 0.151 -0.547 5.188 0.699 RESID 17 (A): -2.290 1.681 -2.231 -1.607 ----- 1.034 RESID 18 (K): 6.432 -0.027 3.793 1.864 3.030 2.019 RESID 19 (M): ----- 0.034 0.966 -0.790 2.195 ----- RESID 20 (K): 6.337 ----- ----- 2.486 -1.111 0.575 RESID 21 (G): ----- ----- 3.932 3.382 ----- ----- RESID 22 (Y): ----- -0.086 ----- -1.978 3.083 ----- RESID 23 (P): ----- -0.317 -0.582 0.389 -3.658 ----- RESID 24 (H): 4.395 -1.363 1.732 6.671 -2.025 -0.491 RESID 25 (W): 4.987 -1.564 ----- -0.923 2.881 0.599 RESID 26 (P): ----- -0.453 0.033 1.810 -2.736 ----- RESID 27 (A): 7.765 0.533 -0.176 2.009 3.112 1.231 RESID 28 (R): -4.498 1.010 1.111 -1.194 4.955 0.312 RESID 29 (V): ----- -0.132 1.215 1.222 -1.551 ----- RESID 30 (D): 15.041 0.647 -1.231 -1.480 2.119 0.478 RESID 31 (E): -6.136 0.416 -0.719 -1.492 ----- -0.796 RESID 32 (V): 5.977 0.621 ----- -2.290 1.800 0.932 RESID 33 (P): ----- 0.441 -3.179 -2.116 0.641 ----- RESID 34 (D): 0.892 -0.210 1.787 0.215 -0.186 0.671 RESID 35 (G): ----- ----- 4.804 1.633 ----- ----- RESID 36 (A): ----- 0.216 ----- 0.197 0.177 ----- RESID 37 (V): -3.665 -0.124 -0.266 -1.190 -0.018 -0.430 RESID 38 (K): 5.036 ----- -0.995 -2.342 -1.716 -0.066 RESID 40 (P): ----- -0.910 0.082 3.056 -0.013 ----- RESID 41 (T): ----- -0.612 3.590 1.216 0.529 ----- RESID 42 (N): -3.650 -0.718 2.338 5.953 -0.344 0.193 RESID 43 (K): -12.821 -0.021 1.088 -0.266 3.163 -0.991 RESID 44 (L): -8.474 0.590 ----- -2.424 3.908 0.512 RESID 45 (P): ----- 0.076 -0.772 -1.865 -1.308 ----- RESID 46 (I): 0.864 0.844 1.035 -5.710 ----- 0.149 RESID 47 (F): 10.581 0.353 1.782 -1.785 0.390 0.955 RESID 48 (F): 8.331 -0.328 1.206 -2.956 1.952 0.538 RESID 49 (F): 4.007 -0.116 0.118 4.596 -1.937 1.219 RESID 50 (G): 7.000 ----- 2.518 2.782 ----- 2.432 RESID 51 (T): -6.704 -0.554 3.642 0.920 -3.750 -0.683 RESID 52 (H): -5.262 -1.694 2.292 0.141 -3.877 -0.749 RESID 53 (E): -5.873 -0.440 0.384 0.001 -1.639 -1.697 RESID 54 (T): -5.934 1.319 3.050 -1.606 ----- -0.704 RESID 55 (A): ----- 0.196 -1.171 -2.117 4.176 ----- RESID 56 (F): 5.407 1.078 0.688 -2.870 2.148 0.284 RESID 57 (L): 3.160 0.282 0.425 -1.667 2.239 0.805 RESID 58 (G): 1.423 ----- ----- -1.279 ----- 2.097 RESID 59 (P): ----- -0.854 -0.899 4.335 -3.732 ----- RESID 60 (K): ----- -0.357 -1.722 1.801 -1.133 ----- RESID 61 (D): -5.296 0.666 1.111 -1.077 3.822 -1.033 RESID 62 (I): -7.240 1.444 0.761 -3.936 3.586 -0.969 RESID 63 (F): 0.463 0.940 ----- -5.148 3.457 1.088 RESID 64 (P): ----- 0.411 -4.222 0.146 -0.031 ----- RESID 65 (Y): 2.958 0.191 -3.260 0.101 0.745 0.308 RESID 66 (S): 2.665 -0.863 -1.731 3.365 -0.823 1.258 RESID 67 (E): -0.656 0.042 -2.595 0.358 -0.790 0.934 RESID 68 (N): 3.169 -0.076 0.349 1.744 2.730 -0.427 RESID 69 (K): 3.432 -0.132 -1.543 3.721 ----- -1.123 RESID 70 (E): 0.989 -0.905 0.791 5.739 -1.650 0.580 RESID 71 (K): ----- -0.482 -1.993 3.159 -0.832 ----- RESID 72 (Y): -10.412 0.560 -1.561 -3.771 -1.735 -1.085 RESID 73 (G): 2.069 ----- 4.425 2.369 ----- -0.059 RESID 74 (K): 0.972 ----- ----- -0.391 -0.384 -0.447 RESID 75 (P): ----- 0.177 -3.218 -2.014 0.419 ----- RESID 76 (N): 1.400 0.033 -0.458 3.102 ----- -0.278 RESID 77 (K): -8.979 0.173 -2.616 -0.191 0.188 0.595 RESID 78 (R): 2.747 0.327 -0.807 -1.458 0.202 0.033 RESID 79 (K): 9.588 -0.356 -1.292 3.050 -1.098 0.690 RESID 80 (G): 6.104 ----- 1.086 0.284 ----- 0.260 RESID 81 (F): 3.609 -0.834 -2.291 2.607 1.232 -0.028 RESID 82 (N): 3.386 0.160 -5.508 0.091 -2.006 0.668 RESID 83 (E): 5.553 0.188 -6.476 1.776 -1.840 1.786 RESID 84 (G): 4.842 ----- 1.577 0.137 ----- 1.079 RESID 85 (L): 0.658 -0.042 -5.348 -0.016 -1.939 0.590 RESID 86 (W): 0.387 -0.180 -4.425 3.697 -1.203 0.438 RESID 87 (E): 1.460 -1.272 -2.002 6.959 0.702 1.277 RESID 88 (I): ----- -1.735 0.601 2.983 -1.089 ----- RESID 89 (D): -4.901 0.107 -3.381 -1.806 2.095 -1.889 RESID 90 (N): 0.318 0.022 -0.132 -1.736 2.539 -0.309 RESID 91 (N): 4.292 0.185 ----- -2.283 0.031 1.469 RESID 92 (P): ----- 0.103 -2.597 0.087 -0.601 ----- DATA CS_STAT_INFO N RMS: 5.602 ppm Count: 66 Average Difference: -0.485 +/- 5.624 ppm DATA CS_STAT_INFO HA RMS: 0.676 ppm Count: 94 Average Difference: 0.036 +/- 0.678 ppm DATA CS_STAT_INFO C RMS: 2.552 ppm Count: 78 Average Difference: -0.056 +/- 2.567 ppm DATA CS_STAT_INFO CA RMS: 2.545 ppm Count: 89 Average Difference: -0.394 +/- 2.528 ppm DATA CS_STAT_INFO CB RMS: 2.261 ppm Count: 73 Average Difference: -0.283 +/- 2.259 ppm DATA CS_STAT_INFO HN RMS: 0.912 ppm Count: 66 Average Difference: -0.273 +/- 0.877 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.897 4.191 RESID 3 (G): CA 45.330 45.330 44.937 0.393 RESID 4 (S): N 115.847 115.847 113.333 2.514 RESID 4 (S): HA 4.480 4.480 4.695 -0.215 RESID 4 (S): C 177.991 177.991 172.438 5.553 RESID 4 (S): CA 58.742 58.742 58.300 0.442 RESID 4 (S): CB 63.820 63.820 64.987 -1.167 RESID 4 (S): H 8.207 8.207 7.573 0.634 RESID 5 (M): N 125.867 125.867 123.166 2.701 RESID 5 (M): HA 4.580 4.580 4.661 -0.081 RESID 5 (M): C 174.825 174.825 176.088 -1.263 RESID 5 (M): CA 54.733 54.733 54.855 -0.122 RESID 5 (M): CB 33.527 33.527 35.556 -2.029 RESID 5 (M): H 8.148 8.148 8.756 -0.608 RESID 6 (T): N 115.828 115.828 115.512 0.316 RESID 6 (T): HA 3.903 3.903 4.466 -0.563 RESID 6 (T): C 176.930 176.930 173.089 3.841 RESID 6 (T): CA 63.034 63.034 61.180 1.854 RESID 6 (T): CB 69.308 69.308 68.482 0.826 RESID 6 (T): H 8.408 8.408 8.489 -0.081 RESID 7 (R): HA 4.276 4.276 4.253 0.023 RESID 7 (R): C 176.546 176.546 176.209 0.337 RESID 7 (R): CA 55.813 55.813 56.498 -0.685 RESID 7 (R): CB 30.556 30.556 30.564 -0.008 RESID 8 (D): N 121.762 121.762 124.539 -2.777 RESID 8 (D): HA 4.537 4.537 4.142 0.395 RESID 8 (D): C 177.750 177.750 175.651 2.099 RESID 8 (D): CA 54.117 54.117 54.639 -0.522 RESID 8 (D): H 8.066 8.066 8.426 -0.360 RESID 9 (F): N 119.991 119.991 120.107 -0.116 RESID 9 (F): HA 4.734 4.734 4.662 0.072 RESID 9 (F): C 176.838 176.838 175.186 1.652 RESID 9 (F): CA 58.303 58.303 58.084 0.219 RESID 9 (F): CB 41.594 41.594 40.348 1.246 RESID 9 (F): H 8.103 8.103 7.582 0.521 RESID 10 (K): N 122.957 122.957 124.006 -1.049 RESID 10 (K): CA 53.167 53.167 55.570 -2.403 RESID 10 (K): CB 33.495 33.495 32.121 1.374 RESID 10 (K): H 9.087 9.087 8.548 0.539 RESID 11 (P): HA 3.903 3.903 4.940 -1.037 RESID 11 (P): C 173.988 173.988 174.639 -0.651 RESID 11 (P): CA 63.874 63.874 61.142 2.732 RESID 11 (P): CB 31.623 31.623 34.858 -3.235 RESID 12 (G): N 115.413 115.413 111.127 4.286 RESID 12 (G): C 176.966 176.966 172.501 4.465 RESID 12 (G): CA 44.651 44.651 42.224 2.427 RESID 12 (G): H 9.667 9.667 8.884 0.783 RESID 13 (D): N 122.208 122.208 128.668 -6.460 RESID 13 (D): HA 4.601 4.601 5.017 -0.416 RESID 13 (D): C 176.244 176.244 174.405 1.839 RESID 13 (D): CA 55.870 55.870 51.919 3.950 RESID 13 (D): CB 40.794 40.794 42.769 -1.975 RESID 13 (D): H 8.303 8.303 8.449 -0.146 RESID 14 (L): N 121.306 121.306 126.570 -5.264 RESID 14 (L): HA 4.982 4.982 4.532 0.450 RESID 14 (L): C 173.461 173.461 176.296 -2.835 RESID 14 (L): CA 54.516 54.516 53.822 0.695 RESID 14 (L): CB 40.999 40.999 41.490 -0.491 RESID 14 (L): H 8.618 8.618 7.710 0.908 RESID 15 (I): N 118.806 118.806 126.538 -7.732 RESID 15 (I): HA 5.356 5.356 4.275 1.081 RESID 15 (I): C 175.982 175.982 175.910 0.072 RESID 15 (I): CA 60.481 60.481 61.470 -0.989 RESID 15 (I): CB 44.142 44.142 39.738 4.404 RESID 15 (I): H 8.864 8.864 8.489 0.375 RESID 16 (F): N 112.472 112.472 123.614 -11.142 RESID 16 (F): HA 5.306 5.306 4.274 1.032 RESID 16 (F): C 176.239 176.239 176.246 -0.007 RESID 16 (F): CA 58.603 58.603 59.146 -0.543 RESID 16 (F): CB 43.305 43.305 38.267 5.038 RESID 16 (F): H 9.411 9.411 8.571 0.840 RESID 17 (A): N 123.889 123.889 127.117 -3.228 RESID 17 (A): HA 5.348 5.348 3.611 1.737 RESID 17 (A): C 174.426 174.426 176.424 -1.998 RESID 17 (A): CA 50.062 50.062 51.629 -1.567 RESID 17 (A): H 9.658 9.658 8.469 1.189 RESID 18 (K): N 127.760 127.760 121.122 6.638 RESID 18 (K): HA 4.697 4.697 4.718 -0.021 RESID 18 (K): C 178.554 178.554 174.567 3.987 RESID 18 (K): CA 53.893 53.893 52.154 1.739 RESID 18 (K): CB 35.291 35.291 32.581 2.709 RESID 18 (K): H 9.421 9.421 7.430 1.991 RESID 19 (M): HA 4.656 4.656 4.355 0.301 RESID 19 (M): C 175.741 175.741 174.847 0.894 RESID 19 (M): CA 53.916 53.916 54.744 -0.828 RESID 19 (M): CB 35.799 35.799 33.577 2.222 RESID 20 (K): N 124.062 124.062 118.513 5.549 RESID 20 (K): CA 58.585 58.585 57.362 1.223 RESID 20 (K): CB 31.978 31.978 32.243 -0.265 RESID 20 (K): H 8.645 8.645 8.134 0.511 RESID 21 (G): C 176.205 176.205 172.146 4.059 RESID 21 (G): CA 45.142 45.142 41.903 3.239 RESID 22 (Y): HA 4.573 4.573 4.619 -0.046 RESID 22 (Y): CA 55.748 55.748 57.769 -2.021 RESID 22 (Y): CB 41.331 41.331 38.404 2.928 RESID 23 (P): HA 4.759 4.759 5.065 -0.306 RESID 23 (P): C 174.587 174.587 175.090 -0.503 RESID 23 (P): CA 62.072 62.072 61.727 0.345 RESID 23 (P): CB 31.077 31.077 34.717 -3.640 RESID 24 (H): N 119.190 119.190 115.361 3.829 RESID 24 (H): HA 3.983 3.983 5.482 -1.499 RESID 24 (H): C 175.555 175.555 173.924 1.631 RESID 24 (H): CA 60.973 60.973 54.306 6.667 RESID 24 (H): CB 30.689 30.689 33.143 -2.454 RESID 24 (H): H 8.158 8.158 8.726 -0.569 RESID 25 (W): N 127.435 127.435 121.915 5.520 RESID 25 (W): HA 3.760 3.760 5.319 -1.559 RESID 25 (W): CA 55.890 55.890 57.649 -1.759 RESID 25 (W): CB 32.879 32.879 30.366 2.513 RESID 25 (W): H 9.211 9.211 8.708 0.503 RESID 26 (P): HA 4.217 4.217 4.595 -0.378 RESID 26 (P): C 176.279 176.279 175.961 0.318 RESID 26 (P): CA 63.140 63.140 61.539 1.601 RESID 26 (P): CB 32.171 32.171 34.217 -2.046 RESID 27 (A): N 130.162 130.162 123.457 6.705 RESID 27 (A): HA 4.981 4.981 4.474 0.507 RESID 27 (A): C 177.227 177.227 177.323 -0.096 RESID 27 (A): CA 52.574 52.574 51.329 1.245 RESID 27 (A): CB 23.239 23.239 20.133 3.106 RESID 27 (A): H 9.394 9.394 8.216 1.178 RESID 28 (R): N 117.381 117.381 122.483 -5.102 RESID 28 (R): HA 5.421 5.421 4.342 1.079 RESID 28 (R): C 176.465 176.465 175.387 1.078 RESID 28 (R): CA 53.662 53.662 54.972 -1.310 RESID 28 (R): CB 35.058 35.058 30.770 4.288 RESID 28 (R): H 8.806 8.806 8.433 0.373 RESID 29 (V): HA 4.109 4.109 4.347 -0.238 RESID 29 (V): C 175.996 175.996 174.783 1.213 RESID 29 (V): CA 62.810 62.810 61.565 1.245 RESID 29 (V): CB 31.108 31.108 32.427 -1.319 RESID 30 (D): N 133.830 133.830 118.561 15.269 RESID 30 (D): HA 5.198 5.198 4.558 0.640 RESID 30 (D): C 176.207 176.207 177.485 -1.278 RESID 30 (D): CA 53.007 53.007 54.216 -1.209 RESID 30 (D): CB 44.130 44.130 41.204 2.926 RESID 30 (D): H 8.892 8.892 8.421 0.471 RESID 31 (E): N 115.905 115.905 120.496 -4.591 RESID 31 (E): HA 4.409 4.409 3.955 0.454 RESID 31 (E): C 175.192 175.192 176.239 -1.047 RESID 31 (E): CA 55.389 55.389 56.716 -1.327 RESID 31 (E): H 7.966 7.966 8.894 -0.928 RESID 32 (V): N 122.794 122.794 116.684 6.110 RESID 32 (V): HA 4.303 4.303 3.685 0.618 RESID 32 (V): CA 60.408 60.408 62.799 -2.391 RESID 32 (V): CB 32.333 32.333 30.513 1.820 RESID 32 (V): H 8.702 8.702 7.932 0.770 RESID 33 (P): HA 4.572 4.572 4.153 0.419 RESID 33 (P): C 175.366 175.366 177.633 -2.267 RESID 33 (P): CA 63.702 63.702 65.536 -1.834 RESID 33 (P): CB 32.736 32.736 32.127 0.609 RESID 34 (D): N 119.187 119.187 117.199 1.988 RESID 34 (D): HA 4.679 4.679 4.830 -0.151 RESID 34 (D): C 175.713 175.713 173.812 1.901 RESID 34 (D): CA 53.013 53.013 52.208 0.805 RESID 34 (D): CB 40.850 40.850 40.972 -0.122 RESID 34 (D): H 8.686 8.686 7.847 0.839 RESID 35 (G): C 177.458 177.458 172.724 4.734 RESID 35 (G): CA 45.507 45.507 43.998 1.509 RESID 36 (A): HA 4.404 4.404 4.255 0.149 RESID 36 (A): CA 52.010 52.010 51.903 0.107 RESID 36 (A): CB 19.909 19.909 19.808 0.101 RESID 37 (V): N 119.594 119.594 122.620 -3.026 RESID 37 (V): HA 3.932 3.932 4.067 -0.135 RESID 37 (V): C 175.966 175.966 176.096 -0.130 RESID 37 (V): CA 62.810 62.810 63.164 -0.354 RESID 37 (V): CB 32.267 32.267 32.425 -0.158 RESID 37 (V): H 8.037 8.037 8.624 -0.587 RESID 38 (K): N 125.676 125.676 121.170 4.506 RESID 38 (K): C 173.865 173.865 175.218 -1.353 RESID 38 (K): CA 54.278 54.278 56.922 -2.644 RESID 38 (K): CB 31.740 31.740 33.579 -1.839 RESID 38 (K): H 8.292 8.292 8.410 -0.118 RESID 40 (P): HA 4.387 4.387 5.289 -0.902 RESID 40 (P): C 175.535 175.535 175.245 0.290 RESID 40 (P): CA 62.330 62.330 59.507 2.823 RESID 40 (P): CB 32.086 32.086 31.994 0.091 RESID 41 (T): HA 4.027 4.027 4.639 -0.612 RESID 41 (T): C 176.795 176.795 173.206 3.589 RESID 41 (T): CA 63.693 63.693 62.438 1.256 RESID 41 (T): CB 69.370 69.370 68.855 0.515 RESID 42 (N): N 118.513 118.513 122.208 -3.695 RESID 42 (N): HA 4.530 4.530 5.183 -0.653 RESID 42 (N): C 177.230 177.230 174.862 2.368 RESID 42 (N): CA 56.373 56.373 50.426 5.947 RESID 42 (N): CB 37.618 37.618 37.788 -0.170 RESID 42 (N): H 8.752 8.752 8.520 0.232 RESID 43 (K): N 115.898 115.898 128.787 -12.889 RESID 43 (K): HA 4.710 4.710 4.689 0.021 RESID 43 (K): C 177.032 177.032 175.816 1.216 RESID 43 (K): CA 54.957 54.957 55.212 -0.254 RESID 43 (K): CB 36.600 36.600 33.352 3.248 RESID 43 (K): H 7.723 7.723 8.852 -1.129 RESID 44 (L): N 121.006 121.006 129.602 -8.596 RESID 44 (L): HA 5.000 5.000 4.404 0.596 RESID 44 (L): CA 51.842 51.842 54.389 -2.547 RESID 44 (L): CB 44.418 44.418 40.680 3.738 RESID 44 (L): H 9.063 9.063 8.551 0.512 RESID 45 (P): HA 4.392 4.392 4.353 0.039 RESID 45 (P): C 177.051 177.051 177.819 -0.768 RESID 45 (P): CA 62.000 62.000 63.821 -1.821 RESID 45 (P): CB 30.737 30.737 32.037 -1.300 RESID 46 (I): N 125.996 125.996 125.192 0.804 RESID 46 (I): HA 4.564 4.564 3.726 0.838 RESID 46 (I): C 176.985 176.985 175.834 1.151 RESID 46 (I): CA 57.051 57.051 62.802 -5.751 RESID 46 (I): H 8.908 8.908 8.812 0.096 RESID 47 (F): N 128.276 128.276 117.003 11.273 RESID 47 (F): HA 4.827 4.827 4.414 0.413 RESID 47 (F): C 177.835 177.835 176.112 1.723 RESID 47 (F): CA 56.099 56.099 57.196 -1.097 RESID 47 (F): CB 41.217 41.217 40.575 0.642 RESID 47 (F): H 8.739 8.739 7.708 1.031 RESID 48 (F): N 125.953 125.953 118.702 7.251 RESID 48 (F): HA 4.251 4.251 4.475 -0.224 RESID 48 (F): C 175.869 175.869 174.602 1.267 RESID 48 (F): CA 56.744 56.744 60.209 -3.465 RESID 48 (F): CB 38.835 38.835 36.795 2.040 RESID 48 (F): H 8.545 8.545 7.987 0.558 RESID 49 (F): N 122.197 122.197 117.395 4.802 RESID 49 (F): HA 4.400 4.400 4.501 -0.101 RESID 49 (F): C 174.016 174.016 174.198 -0.182 RESID 49 (F): CA 59.916 59.916 55.380 4.536 RESID 49 (F): CB 39.799 39.799 41.866 -2.067 RESID 49 (F): H 8.619 8.619 7.449 1.170 RESID 50 (G): N 114.083 114.083 108.118 5.965 RESID 50 (G): C 175.636 175.636 173.189 2.447 RESID 50 (G): CA 46.718 46.718 43.744 2.974 RESID 50 (G): H 10.329 10.329 8.085 2.244 RESID 51 (T): N 111.210 111.210 118.540 -7.330 RESID 51 (T): HA 3.980 3.980 4.536 -0.556 RESID 51 (T): C 175.588 175.588 172.092 3.496 RESID 51 (T): CA 62.223 62.223 61.728 0.494 RESID 51 (T): CB 68.346 68.346 72.130 -3.784 RESID 51 (T): H 7.882 7.882 8.395 -0.513 RESID 52 (H): N 115.544 115.544 120.937 -5.393 RESID 52 (H): HA 3.712 3.712 5.296 -1.584 RESID 52 (H): C 177.717 177.717 174.943 2.774 RESID 52 (H): CA 54.860 54.860 54.621 0.239 RESID 52 (H): CB 26.388 26.388 30.172 -3.784 RESID 52 (H): H 7.791 7.791 8.503 -0.712 RESID 53 (E): N 117.517 117.517 122.473 -4.956 RESID 53 (E): HA 4.298 4.298 4.834 -0.536 RESID 53 (E): C 176.958 176.958 176.748 0.210 RESID 53 (E): CA 55.403 55.403 55.426 -0.023 RESID 53 (E): CB 31.588 31.588 33.130 -1.542 RESID 53 (E): H 6.795 6.795 8.214 -1.419 RESID 54 (T): N 111.182 111.182 116.914 -5.732 RESID 54 (T): HA 5.648 5.648 4.347 1.301 RESID 54 (T): C 177.234 177.234 174.328 2.906 RESID 54 (T): CA 59.894 59.894 61.532 -1.638 RESID 54 (T): H 8.139 8.139 8.777 -0.638 RESID 55 (A): HA 4.403 4.403 4.241 0.162 RESID 55 (A): C 176.601 176.601 178.064 -1.463 RESID 55 (A): CA 51.079 51.079 53.247 -2.168 RESID 55 (A): CB 23.285 23.285 19.068 4.217 RESID 56 (F): N 118.058 118.058 113.486 4.572 RESID 56 (F): HA 5.678 5.678 4.575 1.103 RESID 56 (F): C 175.962 175.962 174.946 1.016 RESID 56 (F): CA 56.008 56.008 59.133 -3.125 RESID 56 (F): CB 39.995 39.995 37.700 2.295 RESID 56 (F): H 8.523 8.523 8.246 0.277 RESID 57 (L): N 123.344 123.344 120.615 2.729 RESID 57 (L): HA 4.929 4.929 4.699 0.230 RESID 57 (L): C 175.584 175.584 174.752 0.832 RESID 57 (L): CA 53.463 53.463 54.667 -1.204 RESID 57 (L): CB 46.545 46.545 43.193 3.352 RESID 57 (L): H 8.579 8.579 7.618 0.961 RESID 58 (G): N 108.499 108.499 106.855 1.644 RESID 58 (G): CA 43.755 43.755 44.051 -0.296 RESID 58 (G): H 9.318 9.318 7.324 1.994 RESID 59 (P): HA 4.048 4.048 4.940 -0.892 RESID 59 (P): C 173.763 173.763 174.684 -0.921 RESID 59 (P): CA 64.770 64.770 60.529 4.240 RESID 59 (P): CB 31.889 31.889 35.846 -3.957 RESID 60 (K): HA 4.191 4.191 4.540 -0.349 RESID 60 (K): C 174.842 174.842 176.522 -1.680 RESID 60 (K): CA 57.875 57.875 56.060 1.815 RESID 60 (K): CB 31.576 31.576 32.676 -1.100 RESID 61 (D): N 117.768 117.768 122.878 -5.110 RESID 61 (D): HA 4.973 4.973 4.270 0.703 RESID 61 (D): C 178.178 178.178 176.820 1.358 RESID 61 (D): CA 54.687 54.687 56.401 -1.714 RESID 61 (D): CB 43.555 43.555 39.274 4.281 RESID 61 (D): H 7.722 7.722 8.777 -1.055 RESID 62 (I): N 114.244 114.244 119.440 -5.196 RESID 62 (I): HA 4.891 4.891 3.424 1.467 RESID 62 (I): C 178.027 178.027 177.466 0.561 RESID 62 (I): CA 59.994 59.994 63.670 -3.676 RESID 62 (I): CB 40.652 40.652 36.847 3.805 RESID 62 (I): H 6.784 6.784 7.667 -0.883 RESID 63 (F): N 119.819 119.819 119.226 0.593 RESID 63 (F): HA 5.214 5.214 4.232 0.982 RESID 63 (F): CA 54.735 54.735 59.921 -5.186 RESID 63 (F): CB 42.122 42.122 38.529 3.593 RESID 63 (F): H 8.734 8.734 7.667 1.067 RESID 64 (P): HA 4.771 4.771 4.414 0.357 RESID 64 (P): C 174.036 174.036 178.399 -4.363 RESID 64 (P): CA 64.474 64.474 64.032 0.442 RESID 64 (P): CB 32.662 32.662 33.563 -0.901 RESID 65 (Y): N 124.335 124.335 121.818 2.517 RESID 65 (Y): HA 4.530 4.530 4.326 0.204 RESID 65 (Y): C 173.944 173.944 177.416 -3.472 RESID 65 (Y): CA 61.205 61.205 61.137 0.068 RESID 65 (Y): CB 38.844 38.844 38.261 0.583 RESID 65 (Y): H 8.359 8.359 7.953 0.406 RESID 66 (S): N 114.836 114.836 112.087 2.749 RESID 66 (S): HA 3.505 3.505 4.372 -0.867 RESID 66 (S): C 173.697 173.697 175.409 -1.712 RESID 66 (S): CA 63.078 63.078 59.673 3.405 RESID 66 (S): CB 62.223 62.223 63.017 -0.794 RESID 66 (S): H 8.974 8.974 7.700 1.274 RESID 67 (E): N 118.013 118.013 118.576 -0.563 RESID 67 (E): HA 4.210 4.210 4.115 0.095 RESID 67 (E): C 174.961 174.961 177.629 -2.668 RESID 67 (E): CA 58.330 58.330 57.874 0.456 RESID 67 (E): CB 30.205 30.205 31.157 -0.952 RESID 67 (E): H 8.817 8.817 7.996 0.821 RESID 68 (N): N 113.942 113.942 111.080 2.862 RESID 68 (N): HA 5.015 5.015 4.990 0.025 RESID 68 (N): C 176.626 176.626 176.117 0.509 RESID 68 (N): CA 53.768 53.768 51.196 2.572 RESID 68 (N): CB 41.948 41.948 39.907 2.041 RESID 68 (N): H 7.448 7.448 7.722 -0.274 RESID 69 (K): N 124.584 124.584 121.777 2.807 RESID 69 (K): HA 3.794 3.794 3.977 -0.183 RESID 69 (K): C 173.330 173.330 175.285 -1.955 RESID 69 (K): CA 61.225 61.225 57.703 3.522 RESID 69 (K): H 7.592 7.592 8.595 -1.003 RESID 70 (E): N 118.408 118.408 118.074 0.334 RESID 70 (E): HA 4.005 4.005 4.814 -0.809 RESID 70 (E): C 174.588 174.588 173.433 1.155 RESID 70 (E): CA 58.695 58.695 53.197 5.498 RESID 70 (E): CB 28.928 28.928 31.311 -2.382 RESID 70 (E): H 8.478 8.478 8.243 0.235 RESID 71 (K): HA 3.847 3.847 4.454 -0.607 RESID 71 (K): C 173.420 173.420 175.401 -1.981 RESID 71 (K): CA 58.718 58.718 55.581 3.137 RESID 71 (K): CB 32.964 32.964 34.072 -1.109 RESID 72 (Y): N 112.358 112.358 121.936 -9.578 RESID 72 (Y): HA 4.790 4.790 4.293 0.497 RESID 72 (Y): C 174.442 174.442 175.729 -1.287 RESID 72 (Y): CA 55.287 55.287 59.222 -3.935 RESID 72 (Y): CB 37.244 37.244 38.785 -1.541 RESID 72 (Y): H 7.341 7.341 8.320 -0.979 RESID 73 (G): N 110.612 110.612 107.795 2.817 RESID 73 (G): C 177.982 177.982 173.404 4.578 RESID 73 (G): CA 46.623 46.623 44.519 2.104 RESID 73 (G): H 8.076 8.076 8.012 0.064 RESID 74 (K): N 121.009 121.009 120.814 0.195 RESID 74 (K): CA 53.465 53.465 53.957 -0.492 RESID 74 (K): CB 32.440 32.440 32.448 -0.008 RESID 74 (K): H 7.411 7.411 7.903 -0.492 RESID 75 (P): HA 4.452 4.452 4.206 0.246 RESID 75 (P): C 174.959 174.959 178.457 -3.498 RESID 75 (P): CA 62.861 62.861 64.528 -1.667 RESID 75 (P): CB 32.407 32.407 31.865 0.542 RESID 76 (N): N 121.045 121.045 120.988 0.057 RESID 76 (N): HA 4.445 4.445 4.424 0.021 RESID 76 (N): C 174.145 174.145 174.590 -0.445 RESID 76 (N): CA 55.701 55.701 52.912 2.789 RESID 76 (N): H 8.474 8.474 8.793 -0.319 RESID 77 (K): N 111.466 111.466 120.483 -9.017 RESID 77 (K): HA 4.369 4.369 4.203 0.166 RESID 77 (K): C 173.881 173.881 176.702 -2.821 RESID 77 (K): CA 55.995 55.995 56.345 -0.350 RESID 77 (K): CB 32.538 32.538 32.355 0.183 RESID 77 (K): H 8.543 8.543 7.948 0.595 RESID 78 (R): N 122.233 122.233 119.620 2.613 RESID 78 (R): HA 4.286 4.286 4.017 0.269 RESID 78 (R): C 173.652 173.652 174.716 -1.064 RESID 78 (R): CA 55.780 55.780 57.188 -1.408 RESID 78 (R): CB 29.554 29.554 29.500 0.054 RESID 78 (R): H 8.864 8.864 8.846 0.018 RESID 79 (K): N 128.197 128.197 118.815 9.382 RESID 79 (K): HA 4.221 4.221 4.570 -0.349 RESID 79 (K): C 174.336 174.336 175.844 -1.508 RESID 79 (K): CA 58.986 58.986 55.367 3.619 RESID 79 (K): CB 32.072 32.072 33.052 -0.980 RESID 79 (K): H 8.927 8.927 8.166 0.761 RESID 80 (G): N 114.730 114.730 109.668 5.062 RESID 80 (G): C 176.536 176.536 175.023 1.513 RESID 80 (G): CA 45.992 45.992 45.980 0.012 RESID 80 (G): H 8.943 8.943 8.293 0.650 RESID 81 (F): N 123.770 123.770 120.272 3.498 RESID 81 (F): HA 3.336 3.336 4.256 -0.920 RESID 81 (F): C 174.037 174.037 176.194 -2.157 RESID 81 (F): CA 63.094 63.094 60.068 3.026 RESID 81 (F): CB 39.823 39.823 38.491 1.332 RESID 81 (F): H 8.281 8.281 8.224 0.057 RESID 82 (N): N 119.812 119.812 116.579 3.233 RESID 82 (N): HA 4.458 4.458 4.317 0.141 RESID 82 (N): C 171.290 171.290 176.324 -5.034 RESID 82 (N): CA 56.060 56.060 56.122 -0.062 RESID 82 (N): CB 36.390 36.390 38.392 -2.002 RESID 82 (N): H 9.145 9.145 8.518 0.627 RESID 83 (E): N 124.411 124.411 118.978 5.433 RESID 83 (E): HA 4.186 4.186 4.001 0.185 RESID 83 (E): C 172.222 172.222 178.727 -6.505 RESID 83 (E): CA 60.922 60.922 59.095 1.827 RESID 83 (E): CB 28.132 28.132 29.995 -1.863 RESID 83 (E): H 9.560 9.560 7.849 1.711 RESID 84 (G): N 111.388 111.388 106.548 4.840 RESID 84 (G): C 176.445 176.445 174.777 1.668 RESID 84 (G): CA 46.727 46.727 46.578 0.149 RESID 84 (G): H 8.364 8.364 7.235 1.129 RESID 85 (L): N 121.153 121.153 120.576 0.577 RESID 85 (L): HA 4.236 4.236 4.292 -0.056 RESID 85 (L): C 172.285 172.285 177.781 -5.496 RESID 85 (L): CA 56.795 56.795 56.646 0.149 RESID 85 (L): CB 41.113 41.113 42.830 -1.717 RESID 85 (L): H 8.294 8.294 7.657 0.637 RESID 86 (W): N 118.898 118.898 118.845 0.053 RESID 86 (W): HA 4.161 4.161 4.343 -0.182 RESID 86 (W): C 171.741 171.741 176.310 -4.569 RESID 86 (W): CA 62.153 62.153 58.402 3.751 RESID 86 (W): CB 28.424 28.424 29.795 -1.371 RESID 86 (W): H 7.783 7.783 7.395 0.388 RESID 87 (E): N 120.718 120.718 119.445 1.273 RESID 87 (E): HA 3.416 3.416 4.710 -1.294 RESID 87 (E): C 172.957 172.957 174.959 -2.002 RESID 87 (E): CA 60.122 60.122 53.378 6.744 RESID 87 (E): CB 31.021 31.021 30.581 0.440 RESID 87 (E): H 8.779 8.779 7.532 1.247 RESID 88 (I): HA 2.478 2.478 4.221 -1.743 RESID 88 (I): C 177.873 177.873 177.257 0.616 RESID 88 (I): CA 65.248 65.248 62.332 2.916 RESID 88 (I): CB 37.327 37.327 38.488 -1.161 RESID 89 (D): N 114.411 114.411 118.803 -4.392 RESID 89 (D): HA 4.589 4.589 4.794 -0.205 RESID 89 (D): C 174.207 174.207 177.980 -3.773 RESID 89 (D): CA 54.740 54.740 56.258 -1.518 RESID 89 (D): CB 42.473 42.473 39.892 2.582 RESID 89 (D): H 5.911 5.911 8.213 -2.302 RESID 90 (N): N 114.358 114.358 112.888 1.470 RESID 90 (N): HA 4.420 4.420 4.364 0.056 RESID 90 (N): C 176.991 176.991 177.026 -0.035 RESID 90 (N): CA 54.855 54.855 56.656 -1.801 RESID 90 (N): CB 40.582 40.582 38.248 2.334 RESID 90 (N): H 7.480 7.480 7.643 -0.163 RESID 91 (N): N 119.185 119.185 116.148 3.037 RESID 91 (N): HA 5.006 5.006 5.083 -0.077 RESID 91 (N): CA 51.624 51.624 54.117 -2.493 RESID 91 (N): CB 38.752 38.752 38.545 0.207 RESID 91 (N): H 9.238 9.238 7.740 1.498 RESID 92 (P): HA 4.296 4.296 4.449 -0.153 RESID 92 (P): C 173.690 173.690 177.631 -3.941 RESID 92 (P): CA 64.714 64.714 62.463 2.251 RESID 92 (P): CB 31.781 31.781 32.264 -0.483 N HA C CA CB H RESID 4 (S): 2.514 -0.215 5.553 0.442 -1.167 0.634 RESID 5 (M): 2.701 -0.081 -1.263 -0.122 -2.029 -0.608 RESID 6 (T): 0.316 -0.563 3.841 1.854 0.826 -0.081 RESID 7 (R): ----- 0.023 0.337 -0.685 -0.008 ----- RESID 8 (D): -2.777 0.395 2.099 -0.522 ----- -0.360 RESID 9 (F): -0.116 0.072 1.652 0.219 1.246 0.521 RESID 10 (K): -1.049 ----- ----- -2.403 1.374 0.539 RESID 11 (P): ----- -1.037 -0.651 2.732 -3.235 ----- RESID 12 (G): 4.286 ----- 4.465 2.427 ----- 0.783 RESID 13 (D): -6.460 -0.416 1.839 3.950 -1.975 -0.146 RESID 14 (L): -5.264 0.450 -2.835 0.695 -0.491 0.908 RESID 15 (I): -7.732 1.081 0.072 -0.989 4.404 0.375 RESID 16 (F): -11.142 1.032 -0.007 -0.543 5.038 0.840 RESID 17 (A): -3.228 1.737 -1.998 -1.567 ----- 1.189 RESID 18 (K): 6.638 -0.021 3.987 1.739 2.709 1.991 RESID 19 (M): ----- 0.301 0.894 -0.828 2.222 ----- RESID 20 (K): 5.549 ----- ----- 1.223 -0.265 0.511 RESID 21 (G): ----- ----- 4.059 3.239 ----- ----- RESID 22 (Y): ----- -0.046 ----- -2.021 2.928 ----- RESID 23 (P): ----- -0.306 -0.503 0.345 -3.640 ----- RESID 24 (H): 3.829 -1.499 1.631 6.667 -2.454 -0.569 RESID 25 (W): 5.520 -1.559 ----- -1.759 2.513 0.503 RESID 26 (P): ----- -0.378 0.318 1.601 -2.046 ----- RESID 27 (A): 6.705 0.507 -0.096 1.245 3.106 1.178 RESID 28 (R): -5.102 1.079 1.078 -1.310 4.288 0.373 RESID 29 (V): ----- -0.238 1.213 1.245 -1.319 ----- RESID 30 (D): 15.269 0.640 -1.278 -1.209 2.926 0.471 RESID 31 (E): -4.591 0.454 -1.047 -1.327 ----- -0.928 RESID 32 (V): 6.110 0.618 ----- -2.391 1.820 0.770 RESID 33 (P): ----- 0.419 -2.267 -1.834 0.609 ----- RESID 34 (D): 1.988 -0.151 1.901 0.805 -0.122 0.839 RESID 35 (G): ----- ----- 4.734 1.509 ----- ----- RESID 36 (A): ----- 0.149 ----- 0.107 0.101 ----- RESID 37 (V): -3.026 -0.135 -0.130 -0.354 -0.158 -0.587 RESID 38 (K): 4.506 ----- -1.353 -2.644 -1.839 -0.118 RESID 40 (P): ----- -0.902 0.290 2.823 0.091 ----- RESID 41 (T): ----- -0.612 3.589 1.256 0.515 ----- RESID 42 (N): -3.695 -0.653 2.368 5.947 -0.170 0.232 RESID 43 (K): -12.889 0.021 1.216 -0.254 3.248 -1.129 RESID 44 (L): -8.596 0.596 ----- -2.547 3.738 0.512 RESID 45 (P): ----- 0.039 -0.768 -1.821 -1.300 ----- RESID 46 (I): 0.804 0.838 1.151 -5.751 ----- 0.096 RESID 47 (F): 11.273 0.413 1.723 -1.097 0.642 1.031 RESID 48 (F): 7.251 -0.224 1.267 -3.465 2.040 0.558 RESID 49 (F): 4.802 -0.101 -0.182 4.536 -2.067 1.170 RESID 50 (G): 5.965 ----- 2.447 2.974 ----- 2.244 RESID 51 (T): -7.330 -0.556 3.496 0.494 -3.784 -0.513 RESID 52 (H): -5.393 -1.584 2.774 0.239 -3.784 -0.712 RESID 53 (E): -4.956 -0.536 0.210 -0.023 -1.542 -1.419 RESID 54 (T): -5.732 1.301 2.906 -1.638 ----- -0.638 RESID 55 (A): ----- 0.162 -1.463 -2.168 4.217 ----- RESID 56 (F): 4.572 1.103 1.016 -3.125 2.295 0.277 RESID 57 (L): 2.729 0.230 0.832 -1.204 3.352 0.961 RESID 58 (G): 1.644 ----- ----- -0.296 ----- 1.994 RESID 59 (P): ----- -0.892 -0.921 4.240 -3.957 ----- RESID 60 (K): ----- -0.349 -1.680 1.815 -1.100 ----- RESID 61 (D): -5.110 0.703 1.358 -1.714 4.281 -1.055 RESID 62 (I): -5.196 1.467 0.561 -3.676 3.805 -0.883 RESID 63 (F): 0.593 0.982 ----- -5.186 3.593 1.067 RESID 64 (P): ----- 0.357 -4.363 0.442 -0.901 ----- RESID 65 (Y): 2.517 0.204 -3.472 0.068 0.583 0.406 RESID 66 (S): 2.749 -0.867 -1.712 3.405 -0.794 1.274 RESID 67 (E): -0.563 0.095 -2.668 0.456 -0.952 0.821 RESID 68 (N): 2.862 0.025 0.509 2.572 2.041 -0.274 RESID 69 (K): 2.807 -0.183 -1.955 3.522 ----- -1.003 RESID 70 (E): 0.334 -0.809 1.155 5.498 -2.382 0.235 RESID 71 (K): ----- -0.607 -1.981 3.137 -1.109 ----- RESID 72 (Y): -9.578 0.497 -1.287 -3.935 -1.541 -0.979 RESID 73 (G): 2.817 ----- 4.578 2.104 ----- 0.064 RESID 74 (K): 0.195 ----- ----- -0.492 -0.008 -0.492 RESID 75 (P): ----- 0.246 -3.498 -1.667 0.542 ----- RESID 76 (N): 0.057 0.021 -0.445 2.789 ----- -0.319 RESID 77 (K): -9.017 0.166 -2.821 -0.350 0.183 0.595 RESID 78 (R): 2.613 0.269 -1.064 -1.408 0.054 0.018 RESID 79 (K): 9.382 -0.349 -1.508 3.619 -0.980 0.761 RESID 80 (G): 5.062 ----- 1.513 0.012 ----- 0.650 RESID 81 (F): 3.498 -0.920 -2.157 3.026 1.332 0.057 RESID 82 (N): 3.233 0.141 -5.034 -0.062 -2.002 0.627 RESID 83 (E): 5.433 0.185 -6.505 1.827 -1.863 1.711 RESID 84 (G): 4.840 ----- 1.668 0.149 ----- 1.129 RESID 85 (L): 0.577 -0.056 -5.496 0.149 -1.717 0.637 RESID 86 (W): 0.053 -0.182 -4.569 3.751 -1.371 0.388 RESID 87 (E): 1.273 -1.294 -2.002 6.744 0.440 1.247 RESID 88 (I): ----- -1.743 0.616 2.916 -1.161 ----- RESID 89 (D): -4.392 -0.205 -3.773 -1.518 2.582 -2.302 RESID 90 (N): 1.470 0.056 -0.035 -1.801 2.334 -0.163 RESID 91 (N): 3.037 -0.077 ----- -2.493 0.207 1.498 RESID 92 (P): ----- -0.153 -3.941 2.251 -0.483 ----- DATA CS_STAT_INFO N RMS: 5.475 ppm Count: 66 Average Difference: -0.416 +/- 5.501 ppm DATA CS_STAT_INFO HA RMS: 0.686 ppm Count: 94 Average Difference: 0.038 +/- 0.689 ppm DATA CS_STAT_INFO C RMS: 2.563 ppm Count: 78 Average Difference: -0.030 +/- 2.580 ppm DATA CS_STAT_INFO CA RMS: 2.529 ppm Count: 89 Average Difference: -0.393 +/- 2.512 ppm DATA CS_STAT_INFO CB RMS: 2.263 ppm Count: 73 Average Difference: -0.308 +/- 2.257 ppm DATA CS_STAT_INFO HN RMS: 0.916 ppm Count: 66 Average Difference: -0.294 +/- 0.874 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 173.171 3.917 RESID 3 (G): CA 45.330 45.330 44.197 1.133 RESID 4 (S): N 115.847 115.847 113.621 2.226 RESID 4 (S): HA 4.480 4.480 4.763 -0.283 RESID 4 (S): C 177.991 177.991 171.997 5.994 RESID 4 (S): CA 58.742 58.742 58.244 0.498 RESID 4 (S): CB 63.820 63.820 65.377 -1.557 RESID 4 (S): H 8.207 8.207 7.382 0.825 RESID 5 (M): N 125.867 125.867 122.781 3.086 RESID 5 (M): HA 4.580 4.580 4.752 -0.172 RESID 5 (M): C 174.825 174.825 175.220 -0.395 RESID 5 (M): CA 54.733 54.733 53.570 1.163 RESID 5 (M): CB 33.527 33.527 36.477 -2.950 RESID 5 (M): H 8.148 8.148 8.724 -0.576 RESID 6 (T): N 115.828 115.828 114.759 1.069 RESID 6 (T): HA 3.903 3.903 4.721 -0.818 RESID 6 (T): C 176.930 176.930 172.615 4.315 RESID 6 (T): CA 63.034 63.034 59.418 3.616 RESID 6 (T): CB 69.308 69.308 68.534 0.774 RESID 6 (T): H 8.408 8.408 8.370 0.038 RESID 7 (R): HA 4.276 4.276 4.265 0.011 RESID 7 (R): C 176.546 176.546 176.579 -0.033 RESID 7 (R): CA 55.813 55.813 55.937 -0.124 RESID 7 (R): CB 30.556 30.556 30.737 -0.181 RESID 8 (D): N 121.762 121.762 121.820 -0.058 RESID 8 (D): HA 4.537 4.537 4.158 0.379 RESID 8 (D): C 177.750 177.750 174.254 3.496 RESID 8 (D): CA 54.117 54.117 54.458 -0.341 RESID 8 (D): H 8.066 8.066 8.646 -0.580 RESID 9 (F): N 119.991 119.991 119.028 0.963 RESID 9 (F): HA 4.734 4.734 5.120 -0.386 RESID 9 (F): C 176.838 176.838 174.852 1.986 RESID 9 (F): CA 58.303 58.303 56.725 1.578 RESID 9 (F): CB 41.594 41.594 41.629 -0.035 RESID 9 (F): H 8.103 8.103 7.776 0.327 RESID 10 (K): N 122.957 122.957 124.721 -1.764 RESID 10 (K): CA 53.167 53.167 55.669 -2.502 RESID 10 (K): CB 33.495 33.495 32.329 1.166 RESID 10 (K): H 9.087 9.087 8.736 0.351 RESID 11 (P): HA 3.903 3.903 4.984 -1.081 RESID 11 (P): C 173.988 173.988 174.730 -0.742 RESID 11 (P): CA 63.874 63.874 61.248 2.626 RESID 11 (P): CB 31.623 31.623 34.793 -3.170 RESID 12 (G): N 115.413 115.413 110.633 4.780 RESID 12 (G): C 176.966 176.966 172.433 4.533 RESID 12 (G): CA 44.651 44.651 42.204 2.447 RESID 12 (G): H 9.667 9.667 8.851 0.816 RESID 13 (D): N 122.208 122.208 128.381 -6.173 RESID 13 (D): HA 4.601 4.601 5.072 -0.471 RESID 13 (D): C 176.244 176.244 174.395 1.849 RESID 13 (D): CA 55.870 55.870 52.004 3.866 RESID 13 (D): CB 40.794 40.794 42.983 -2.189 RESID 13 (D): H 8.303 8.303 8.418 -0.115 RESID 14 (L): N 121.306 121.306 125.672 -4.366 RESID 14 (L): HA 4.982 4.982 4.667 0.315 RESID 14 (L): C 173.461 173.461 176.365 -2.904 RESID 14 (L): CA 54.516 54.516 53.578 0.938 RESID 14 (L): CB 40.999 40.999 42.323 -1.324 RESID 14 (L): H 8.618 8.618 7.845 0.773 RESID 15 (I): N 118.806 118.806 125.104 -6.298 RESID 15 (I): HA 5.356 5.356 4.240 1.116 RESID 15 (I): C 175.982 175.982 175.513 0.469 RESID 15 (I): CA 60.481 60.481 61.751 -1.270 RESID 15 (I): CB 44.142 44.142 39.799 4.343 RESID 15 (I): H 8.864 8.864 8.633 0.231 RESID 16 (F): N 112.472 112.472 123.285 -10.813 RESID 16 (F): HA 5.306 5.306 4.290 1.016 RESID 16 (F): C 176.239 176.239 175.774 0.465 RESID 16 (F): CA 58.603 58.603 58.922 -0.319 RESID 16 (F): CB 43.305 43.305 37.888 5.417 RESID 16 (F): H 9.411 9.411 8.773 0.638 RESID 17 (A): N 123.889 123.889 125.337 -1.448 RESID 17 (A): HA 5.348 5.348 3.755 1.593 RESID 17 (A): C 174.426 174.426 177.072 -2.646 RESID 17 (A): CA 50.062 50.062 51.604 -1.542 RESID 17 (A): H 9.658 9.658 8.476 1.182 RESID 18 (K): N 127.760 127.760 121.530 6.230 RESID 18 (K): HA 4.697 4.697 4.658 0.039 RESID 18 (K): C 178.554 178.554 174.777 3.777 RESID 18 (K): CA 53.893 53.893 52.341 1.552 RESID 18 (K): CB 35.291 35.291 32.621 2.670 RESID 18 (K): H 9.421 9.421 7.369 2.052 RESID 19 (M): HA 4.656 4.656 4.601 0.055 RESID 19 (M): C 175.741 175.741 174.720 1.021 RESID 19 (M): CA 53.916 53.916 54.712 -0.795 RESID 19 (M): CB 35.799 35.799 33.527 2.272 RESID 20 (K): N 124.062 124.062 116.919 7.143 RESID 20 (K): CA 58.585 58.585 55.931 2.655 RESID 20 (K): CB 31.978 31.978 32.648 -0.670 RESID 20 (K): H 8.645 8.645 8.058 0.587 RESID 21 (G): C 176.205 176.205 172.058 4.147 RESID 21 (G): CA 45.142 45.142 42.552 2.590 RESID 22 (Y): HA 4.573 4.573 4.827 -0.254 RESID 22 (Y): CA 55.748 55.748 57.742 -1.994 RESID 22 (Y): CB 41.331 41.331 38.333 2.998 RESID 23 (P): HA 4.759 4.759 4.956 -0.197 RESID 23 (P): C 174.587 174.587 175.138 -0.551 RESID 23 (P): CA 62.072 62.072 61.595 0.477 RESID 23 (P): CB 31.077 31.077 34.894 -3.817 RESID 24 (H): N 119.190 119.190 117.813 1.377 RESID 24 (H): HA 3.983 3.983 5.141 -1.158 RESID 24 (H): C 175.555 175.555 173.667 1.888 RESID 24 (H): CA 60.973 60.973 54.119 6.854 RESID 24 (H): CB 30.689 30.689 33.546 -2.857 RESID 24 (H): H 8.158 8.158 8.754 -0.596 RESID 25 (W): N 127.435 127.435 127.335 0.100 RESID 25 (W): HA 3.760 3.760 4.881 -1.121 RESID 25 (W): CA 55.890 55.890 59.046 -3.156 RESID 25 (W): CB 32.879 32.879 29.691 3.188 RESID 25 (W): H 9.211 9.211 8.836 0.375 RESID 26 (P): HA 4.217 4.217 4.636 -0.419 RESID 26 (P): C 176.279 176.279 175.785 0.494 RESID 26 (P): CA 63.140 63.140 61.648 1.492 RESID 26 (P): CB 32.171 32.171 34.700 -2.529 RESID 27 (A): N 130.162 130.162 125.283 4.879 RESID 27 (A): HA 4.981 4.981 4.391 0.590 RESID 27 (A): C 177.227 177.227 177.263 -0.036 RESID 27 (A): CA 52.574 52.574 51.550 1.024 RESID 27 (A): CB 23.239 23.239 20.262 2.977 RESID 27 (A): H 9.394 9.394 8.300 1.094 RESID 28 (R): N 117.381 117.381 118.051 -0.670 RESID 28 (R): HA 5.421 5.421 4.391 1.030 RESID 28 (R): C 176.465 176.465 175.379 1.086 RESID 28 (R): CA 53.662 53.662 54.895 -1.233 RESID 28 (R): CB 35.058 35.058 29.751 5.307 RESID 28 (R): H 8.806 8.806 8.481 0.325 RESID 29 (V): HA 4.109 4.109 4.269 -0.160 RESID 29 (V): C 175.996 175.996 175.021 0.975 RESID 29 (V): CA 62.810 62.810 61.641 1.169 RESID 29 (V): CB 31.108 31.108 32.451 -1.343 RESID 30 (D): N 133.830 133.830 119.067 14.763 RESID 30 (D): HA 5.198 5.198 4.633 0.565 RESID 30 (D): C 176.207 176.207 177.621 -1.414 RESID 30 (D): CA 53.007 53.007 54.566 -1.559 RESID 30 (D): CB 44.130 44.130 40.723 3.407 RESID 30 (D): H 8.892 8.892 8.527 0.365 RESID 31 (E): N 115.905 115.905 120.838 -4.933 RESID 31 (E): HA 4.409 4.409 3.934 0.475 RESID 31 (E): C 175.192 175.192 176.183 -0.991 RESID 31 (E): CA 55.389 55.389 56.781 -1.391 RESID 31 (E): H 7.966 7.966 8.908 -0.942 RESID 32 (V): N 122.794 122.794 117.398 5.396 RESID 32 (V): HA 4.303 4.303 3.766 0.537 RESID 32 (V): CA 60.408 60.408 62.812 -2.404 RESID 32 (V): CB 32.333 32.333 30.698 1.635 RESID 32 (V): H 8.702 8.702 7.826 0.876 RESID 33 (P): HA 4.572 4.572 4.202 0.370 RESID 33 (P): C 175.366 175.366 177.033 -1.667 RESID 33 (P): CA 63.702 63.702 65.182 -1.480 RESID 33 (P): CB 32.736 32.736 32.297 0.439 RESID 34 (D): N 119.187 119.187 118.280 0.907 RESID 34 (D): HA 4.679 4.679 4.994 -0.315 RESID 34 (D): C 175.713 175.713 173.860 1.853 RESID 34 (D): CA 53.013 53.013 51.558 1.455 RESID 34 (D): CB 40.850 40.850 41.049 -0.199 RESID 34 (D): H 8.686 8.686 8.232 0.454 RESID 35 (G): C 177.458 177.458 172.732 4.726 RESID 35 (G): CA 45.507 45.507 43.608 1.899 RESID 36 (A): HA 4.404 4.404 4.427 -0.023 RESID 36 (A): CA 52.010 52.010 51.945 0.065 RESID 36 (A): CB 19.909 19.909 19.735 0.174 RESID 37 (V): N 119.594 119.594 122.019 -2.425 RESID 37 (V): HA 3.932 3.932 4.056 -0.124 RESID 37 (V): C 175.966 175.966 176.122 -0.156 RESID 37 (V): CA 62.810 62.810 62.488 0.322 RESID 37 (V): CB 32.267 32.267 32.279 -0.012 RESID 37 (V): H 8.037 8.037 8.587 -0.550 RESID 38 (K): N 125.676 125.676 120.126 5.550 RESID 38 (K): C 173.865 173.865 174.596 -0.731 RESID 38 (K): CA 54.278 54.278 56.719 -2.441 RESID 38 (K): CB 31.740 31.740 33.618 -1.878 RESID 38 (K): H 8.292 8.292 8.406 -0.114 RESID 40 (P): HA 4.387 4.387 5.247 -0.860 RESID 40 (P): C 175.535 175.535 175.218 0.317 RESID 40 (P): CA 62.330 62.330 59.603 2.727 RESID 40 (P): CB 32.086 32.086 31.710 0.376 RESID 41 (T): HA 4.027 4.027 4.349 -0.322 RESID 41 (T): C 176.795 176.795 173.131 3.664 RESID 41 (T): CA 63.693 63.693 62.095 1.598 RESID 41 (T): CB 69.370 69.370 69.099 0.271 RESID 42 (N): N 118.513 118.513 121.239 -2.726 RESID 42 (N): HA 4.530 4.530 4.946 -0.416 RESID 42 (N): C 177.230 177.230 174.597 2.633 RESID 42 (N): CA 56.373 56.373 50.459 5.914 RESID 42 (N): CB 37.618 37.618 37.644 -0.026 RESID 42 (N): H 8.752 8.752 8.652 0.100 RESID 43 (K): N 115.898 115.898 128.243 -12.345 RESID 43 (K): HA 4.710 4.710 4.703 0.007 RESID 43 (K): C 177.032 177.032 176.551 0.481 RESID 43 (K): CA 54.957 54.957 55.475 -0.518 RESID 43 (K): CB 36.600 36.600 32.532 4.068 RESID 43 (K): H 7.723 7.723 9.105 -1.382 RESID 44 (L): N 121.006 121.006 128.028 -7.022 RESID 44 (L): HA 5.000 5.000 4.413 0.587 RESID 44 (L): CA 51.842 51.842 54.971 -3.129 RESID 44 (L): CB 44.418 44.418 40.689 3.729 RESID 44 (L): H 9.063 9.063 8.744 0.319 RESID 45 (P): HA 4.392 4.392 4.702 -0.310 RESID 45 (P): C 177.051 177.051 177.794 -0.743 RESID 45 (P): CA 62.000 62.000 64.153 -2.154 RESID 45 (P): CB 30.737 30.737 32.454 -1.717 RESID 46 (I): N 125.996 125.996 125.092 0.904 RESID 46 (I): HA 4.564 4.564 3.604 0.960 RESID 46 (I): C 176.985 176.985 175.664 1.321 RESID 46 (I): CA 57.051 57.051 62.334 -5.283 RESID 46 (I): H 8.908 8.908 9.162 -0.254 RESID 47 (F): N 128.276 128.276 118.443 9.833 RESID 47 (F): HA 4.827 4.827 4.232 0.595 RESID 47 (F): C 177.835 177.835 176.087 1.748 RESID 47 (F): CA 56.099 56.099 57.374 -1.275 RESID 47 (F): CB 41.217 41.217 40.765 0.452 RESID 47 (F): H 8.739 8.739 7.559 1.180 RESID 48 (F): N 125.953 125.953 118.275 7.678 RESID 48 (F): HA 4.251 4.251 4.274 -0.023 RESID 48 (F): C 175.869 175.869 174.312 1.557 RESID 48 (F): CA 56.744 56.744 59.026 -2.282 RESID 48 (F): CB 38.835 38.835 36.517 2.318 RESID 48 (F): H 8.545 8.545 8.175 0.370 RESID 49 (F): N 122.197 122.197 118.244 3.953 RESID 49 (F): HA 4.400 4.400 4.602 -0.202 RESID 49 (F): C 174.016 174.016 174.162 -0.146 RESID 49 (F): CA 59.916 59.916 56.347 3.569 RESID 49 (F): CB 39.799 39.799 41.806 -2.007 RESID 49 (F): H 8.619 8.619 7.585 1.034 RESID 50 (G): N 114.083 114.083 107.664 6.419 RESID 50 (G): C 175.636 175.636 173.322 2.314 RESID 50 (G): CA 46.718 46.718 43.982 2.736 RESID 50 (G): H 10.329 10.329 7.996 2.333 RESID 51 (T): N 111.210 111.210 118.426 -7.216 RESID 51 (T): HA 3.980 3.980 4.552 -0.572 RESID 51 (T): C 175.588 175.588 171.844 3.744 RESID 51 (T): CA 62.223 62.223 61.230 0.993 RESID 51 (T): CB 68.346 68.346 72.149 -3.803 RESID 51 (T): H 7.882 7.882 8.311 -0.429 RESID 52 (H): N 115.544 115.544 120.244 -4.700 RESID 52 (H): HA 3.712 3.712 5.364 -1.652 RESID 52 (H): C 177.717 177.717 175.414 2.303 RESID 52 (H): CA 54.860 54.860 54.779 0.081 RESID 52 (H): CB 26.388 26.388 30.404 -4.016 RESID 52 (H): H 7.791 7.791 8.517 -0.726 RESID 53 (E): N 117.517 117.517 123.457 -5.940 RESID 53 (E): HA 4.298 4.298 4.727 -0.429 RESID 53 (E): C 176.958 176.958 176.499 0.459 RESID 53 (E): CA 55.403 55.403 55.515 -0.112 RESID 53 (E): CB 31.588 31.588 33.159 -1.571 RESID 53 (E): H 6.795 6.795 8.630 -1.835 RESID 54 (T): N 111.182 111.182 117.178 -5.996 RESID 54 (T): HA 5.648 5.648 4.367 1.281 RESID 54 (T): C 177.234 177.234 174.114 3.120 RESID 54 (T): CA 59.894 59.894 61.598 -1.704 RESID 54 (T): H 8.139 8.139 8.839 -0.700 RESID 55 (A): HA 4.403 4.403 4.163 0.240 RESID 55 (A): C 176.601 176.601 178.103 -1.502 RESID 55 (A): CA 51.079 51.079 53.188 -2.109 RESID 55 (A): CB 23.285 23.285 19.020 4.265 RESID 56 (F): N 118.058 118.058 113.604 4.454 RESID 56 (F): HA 5.678 5.678 4.565 1.113 RESID 56 (F): C 175.962 175.962 175.166 0.796 RESID 56 (F): CA 56.008 56.008 59.233 -3.225 RESID 56 (F): CB 39.995 39.995 37.719 2.276 RESID 56 (F): H 8.523 8.523 8.268 0.255 RESID 57 (L): N 123.344 123.344 120.683 2.661 RESID 57 (L): HA 4.929 4.929 4.694 0.235 RESID 57 (L): C 175.584 175.584 174.797 0.787 RESID 57 (L): CA 53.463 53.463 54.892 -1.429 RESID 57 (L): CB 46.545 46.545 43.529 3.015 RESID 57 (L): H 8.579 8.579 7.586 0.993 RESID 58 (G): N 108.499 108.499 106.919 1.580 RESID 58 (G): CA 43.755 43.755 44.053 -0.298 RESID 58 (G): H 9.318 9.318 7.368 1.950 RESID 59 (P): HA 4.048 4.048 4.967 -0.919 RESID 59 (P): C 173.763 173.763 174.722 -0.959 RESID 59 (P): CA 64.770 64.770 60.489 4.281 RESID 59 (P): CB 31.889 31.889 35.846 -3.957 RESID 60 (K): HA 4.191 4.191 4.575 -0.384 RESID 60 (K): C 174.842 174.842 176.540 -1.698 RESID 60 (K): CA 57.875 57.875 56.099 1.776 RESID 60 (K): CB 31.576 31.576 32.699 -1.123 RESID 61 (D): N 117.768 117.768 123.520 -5.752 RESID 61 (D): HA 4.973 4.973 4.386 0.587 RESID 61 (D): C 178.178 178.178 177.007 1.171 RESID 61 (D): CA 54.687 54.687 55.601 -0.914 RESID 61 (D): CB 43.555 43.555 39.426 4.129 RESID 61 (D): H 7.722 7.722 8.823 -1.101 RESID 62 (I): N 114.244 114.244 119.755 -5.511 RESID 62 (I): HA 4.891 4.891 3.399 1.492 RESID 62 (I): C 178.027 178.027 177.148 0.879 RESID 62 (I): CA 59.994 59.994 63.312 -3.317 RESID 62 (I): CB 40.652 40.652 36.993 3.659 RESID 62 (I): H 6.784 6.784 7.658 -0.874 RESID 63 (F): N 119.819 119.819 120.405 -0.586 RESID 63 (F): HA 5.214 5.214 4.288 0.926 RESID 63 (F): CA 54.735 54.735 59.870 -5.135 RESID 63 (F): CB 42.122 42.122 38.812 3.309 RESID 63 (F): H 8.734 8.734 7.578 1.156 RESID 64 (P): HA 4.771 4.771 4.356 0.415 RESID 64 (P): C 174.036 174.036 178.335 -4.299 RESID 64 (P): CA 64.474 64.474 64.655 -0.181 RESID 64 (P): CB 32.662 32.662 33.041 -0.379 RESID 65 (Y): N 124.335 124.335 121.661 2.674 RESID 65 (Y): HA 4.530 4.530 4.292 0.238 RESID 65 (Y): C 173.944 173.944 177.534 -3.590 RESID 65 (Y): CA 61.205 61.205 60.856 0.349 RESID 65 (Y): CB 38.844 38.844 38.069 0.775 RESID 65 (Y): H 8.359 8.359 7.918 0.441 RESID 66 (S): N 114.836 114.836 112.276 2.560 RESID 66 (S): HA 3.505 3.505 4.364 -0.859 RESID 66 (S): C 173.697 173.697 175.427 -1.730 RESID 66 (S): CA 63.078 63.078 59.611 3.467 RESID 66 (S): CB 62.223 62.223 63.024 -0.801 RESID 66 (S): H 8.974 8.974 7.682 1.292 RESID 67 (E): N 118.013 118.013 118.678 -0.665 RESID 67 (E): HA 4.210 4.210 4.171 0.039 RESID 67 (E): C 174.961 174.961 177.496 -2.535 RESID 67 (E): CA 58.330 58.330 57.955 0.376 RESID 67 (E): CB 30.205 30.205 30.995 -0.790 RESID 67 (E): H 8.817 8.817 7.874 0.943 RESID 68 (N): N 113.942 113.942 112.200 1.742 RESID 68 (N): HA 5.015 5.015 5.036 -0.021 RESID 68 (N): C 176.626 176.626 176.546 0.080 RESID 68 (N): CA 53.768 53.768 51.827 1.941 RESID 68 (N): CB 41.948 41.948 39.623 2.325 RESID 68 (N): H 7.448 7.448 7.751 -0.303 RESID 69 (K): N 124.584 124.584 121.234 3.350 RESID 69 (K): HA 3.794 3.794 3.994 -0.200 RESID 69 (K): C 173.330 173.330 175.346 -2.016 RESID 69 (K): CA 61.225 61.225 57.152 4.073 RESID 69 (K): H 7.592 7.592 8.551 -0.959 RESID 70 (E): N 118.408 118.408 117.825 0.583 RESID 70 (E): HA 4.005 4.005 4.852 -0.847 RESID 70 (E): C 174.588 174.588 173.469 1.119 RESID 70 (E): CA 58.695 58.695 53.044 5.651 RESID 70 (E): CB 28.928 28.928 31.158 -2.230 RESID 70 (E): H 8.478 8.478 8.245 0.233 RESID 71 (K): HA 3.847 3.847 4.382 -0.535 RESID 71 (K): C 173.420 173.420 175.375 -1.955 RESID 71 (K): CA 58.718 58.718 55.662 3.056 RESID 71 (K): CB 32.964 32.964 33.905 -0.941 RESID 72 (Y): N 112.358 112.358 122.930 -10.572 RESID 72 (Y): HA 4.790 4.790 4.248 0.542 RESID 72 (Y): C 174.442 174.442 175.384 -0.942 RESID 72 (Y): CA 55.287 55.287 59.133 -3.845 RESID 72 (Y): CB 37.244 37.244 38.895 -1.651 RESID 72 (Y): H 7.341 7.341 8.511 -1.170 RESID 73 (G): N 110.612 110.612 108.092 2.520 RESID 73 (G): C 177.982 177.982 173.462 4.520 RESID 73 (G): CA 46.623 46.623 44.280 2.343 RESID 73 (G): H 8.076 8.076 8.333 -0.257 RESID 74 (K): N 121.009 121.009 120.254 0.755 RESID 74 (K): CA 53.465 53.465 53.951 -0.486 RESID 74 (K): CB 32.440 32.440 33.043 -0.603 RESID 74 (K): H 7.411 7.411 7.915 -0.504 RESID 75 (P): HA 4.452 4.452 4.247 0.205 RESID 75 (P): C 174.959 174.959 178.233 -3.274 RESID 75 (P): CA 62.861 62.861 64.347 -1.486 RESID 75 (P): CB 32.407 32.407 31.787 0.620 RESID 76 (N): N 121.045 121.045 118.890 2.155 RESID 76 (N): HA 4.445 4.445 4.333 0.112 RESID 76 (N): C 174.145 174.145 174.447 -0.302 RESID 76 (N): CA 55.701 55.701 52.978 2.723 RESID 76 (N): H 8.474 8.474 8.852 -0.378 RESID 77 (K): N 111.466 111.466 120.124 -8.658 RESID 77 (K): HA 4.369 4.369 4.244 0.125 RESID 77 (K): C 173.881 173.881 176.478 -2.597 RESID 77 (K): CA 55.995 55.995 56.174 -0.179 RESID 77 (K): CB 32.538 32.538 32.343 0.195 RESID 77 (K): H 8.543 8.543 7.899 0.644 RESID 78 (R): N 122.233 122.233 119.840 2.393 RESID 78 (R): HA 4.286 4.286 4.052 0.234 RESID 78 (R): C 173.652 173.652 174.492 -0.840 RESID 78 (R): CA 55.780 55.780 57.222 -1.442 RESID 78 (R): CB 29.554 29.554 29.360 0.194 RESID 78 (R): H 8.864 8.864 8.932 -0.068 RESID 79 (K): N 128.197 128.197 117.938 10.259 RESID 79 (K): HA 4.221 4.221 4.536 -0.315 RESID 79 (K): C 174.336 174.336 175.847 -1.511 RESID 79 (K): CA 58.986 58.986 55.497 3.489 RESID 79 (K): CB 32.072 32.072 32.855 -0.783 RESID 79 (K): H 8.927 8.927 8.323 0.604 RESID 80 (G): N 114.730 114.730 108.944 5.786 RESID 80 (G): C 176.536 176.536 175.188 1.348 RESID 80 (G): CA 45.992 45.992 46.086 -0.094 RESID 80 (G): H 8.943 8.943 8.414 0.529 RESID 81 (F): N 123.770 123.770 120.332 3.438 RESID 81 (F): HA 3.336 3.336 4.231 -0.895 RESID 81 (F): C 174.037 174.037 176.163 -2.126 RESID 81 (F): CA 63.094 63.094 60.040 3.054 RESID 81 (F): CB 39.823 39.823 38.495 1.328 RESID 81 (F): H 8.281 8.281 8.247 0.034 RESID 82 (N): N 119.812 119.812 116.593 3.219 RESID 82 (N): HA 4.458 4.458 4.317 0.141 RESID 82 (N): C 171.290 171.290 176.372 -5.082 RESID 82 (N): CA 56.060 56.060 56.062 -0.002 RESID 82 (N): CB 36.390 36.390 38.370 -1.980 RESID 82 (N): H 9.145 9.145 8.521 0.624 RESID 83 (E): N 124.411 124.411 118.900 5.511 RESID 83 (E): HA 4.186 4.186 3.997 0.189 RESID 83 (E): C 172.222 172.222 178.710 -6.488 RESID 83 (E): CA 60.922 60.922 59.155 1.767 RESID 83 (E): CB 28.132 28.132 29.997 -1.865 RESID 83 (E): H 9.560 9.560 7.870 1.690 RESID 84 (G): N 111.388 111.388 107.082 4.306 RESID 84 (G): C 176.445 176.445 174.074 2.371 RESID 84 (G): CA 46.727 46.727 46.463 0.264 RESID 84 (G): H 8.364 8.364 7.262 1.102 RESID 85 (L): N 121.153 121.153 119.788 1.365 RESID 85 (L): HA 4.236 4.236 4.246 -0.010 RESID 85 (L): C 172.285 172.285 177.989 -5.704 RESID 85 (L): CA 56.795 56.795 56.657 0.138 RESID 85 (L): CB 41.113 41.113 42.783 -1.670 RESID 85 (L): H 8.294 8.294 7.692 0.602 RESID 86 (W): N 118.898 118.898 119.071 -0.173 RESID 86 (W): HA 4.161 4.161 4.339 -0.178 RESID 86 (W): C 171.741 171.741 176.341 -4.600 RESID 86 (W): CA 62.153 62.153 58.485 3.668 RESID 86 (W): CB 28.424 28.424 29.732 -1.308 RESID 86 (W): H 7.783 7.783 7.352 0.431 RESID 87 (E): N 120.718 120.718 119.208 1.510 RESID 87 (E): HA 3.416 3.416 4.698 -1.282 RESID 87 (E): C 172.957 172.957 174.951 -1.994 RESID 87 (E): CA 60.122 60.122 53.180 6.942 RESID 87 (E): CB 31.021 31.021 30.421 0.600 RESID 87 (E): H 8.779 8.779 7.519 1.260 RESID 88 (I): HA 2.478 2.478 4.249 -1.771 RESID 88 (I): C 177.873 177.873 177.170 0.703 RESID 88 (I): CA 65.248 65.248 62.258 2.990 RESID 88 (I): CB 37.327 37.327 38.438 -1.111 RESID 89 (D): N 114.411 114.411 118.565 -4.154 RESID 89 (D): HA 4.589 4.589 4.489 0.100 RESID 89 (D): C 174.207 174.207 177.967 -3.760 RESID 89 (D): CA 54.740 54.740 56.767 -2.027 RESID 89 (D): CB 42.473 42.473 40.261 2.212 RESID 89 (D): H 5.911 5.911 8.185 -2.274 RESID 90 (N): N 114.358 114.358 115.628 -1.270 RESID 90 (N): HA 4.420 4.420 4.384 0.036 RESID 90 (N): C 176.991 176.991 177.705 -0.714 RESID 90 (N): CA 54.855 54.855 56.422 -1.567 RESID 90 (N): CB 40.582 40.582 37.792 2.790 RESID 90 (N): H 7.480 7.480 7.772 -0.292 RESID 91 (N): N 119.185 119.185 115.974 3.211 RESID 91 (N): HA 5.006 5.006 5.153 -0.147 RESID 91 (N): CA 51.624 51.624 54.982 -3.358 RESID 91 (N): CB 38.752 38.752 38.074 0.678 RESID 91 (N): H 9.238 9.238 7.806 1.432 RESID 92 (P): HA 4.296 4.296 4.199 0.097 RESID 92 (P): C 173.690 173.690 176.805 -3.115 RESID 92 (P): CA 64.714 64.714 65.572 -0.858 RESID 92 (P): CB 31.781 31.781 32.804 -1.023 N HA C CA CB H RESID 4 (S): 2.226 -0.283 5.994 0.498 -1.557 0.825 RESID 5 (M): 3.086 -0.172 -0.395 1.163 -2.950 -0.576 RESID 6 (T): 1.069 -0.818 4.315 3.616 0.774 0.038 RESID 7 (R): ----- 0.011 -0.033 -0.124 -0.181 ----- RESID 8 (D): -0.058 0.379 3.496 -0.341 ----- -0.580 RESID 9 (F): 0.963 -0.386 1.986 1.578 -0.035 0.327 RESID 10 (K): -1.764 ----- ----- -2.502 1.166 0.351 RESID 11 (P): ----- -1.081 -0.742 2.626 -3.170 ----- RESID 12 (G): 4.780 ----- 4.533 2.447 ----- 0.816 RESID 13 (D): -6.173 -0.471 1.849 3.866 -2.189 -0.115 RESID 14 (L): -4.366 0.315 -2.904 0.938 -1.324 0.773 RESID 15 (I): -6.298 1.116 0.469 -1.270 4.343 0.231 RESID 16 (F): -10.813 1.016 0.465 -0.319 5.417 0.638 RESID 17 (A): -1.448 1.593 -2.646 -1.542 ----- 1.182 RESID 18 (K): 6.230 0.039 3.777 1.552 2.670 2.052 RESID 19 (M): ----- 0.055 1.021 -0.795 2.272 ----- RESID 20 (K): 7.143 ----- ----- 2.655 -0.670 0.587 RESID 21 (G): ----- ----- 4.147 2.590 ----- ----- RESID 22 (Y): ----- -0.254 ----- -1.994 2.998 ----- RESID 23 (P): ----- -0.197 -0.551 0.477 -3.817 ----- RESID 24 (H): 1.377 -1.158 1.888 6.854 -2.857 -0.596 RESID 25 (W): 0.100 -1.121 ----- -3.156 3.188 0.375 RESID 26 (P): ----- -0.419 0.494 1.492 -2.529 ----- RESID 27 (A): 4.879 0.590 -0.036 1.024 2.977 1.094 RESID 28 (R): -0.670 1.030 1.086 -1.233 5.307 0.325 RESID 29 (V): ----- -0.160 0.975 1.169 -1.343 ----- RESID 30 (D): 14.763 0.565 -1.414 -1.559 3.407 0.365 RESID 31 (E): -4.933 0.475 -0.991 -1.391 ----- -0.942 RESID 32 (V): 5.396 0.537 ----- -2.404 1.635 0.876 RESID 33 (P): ----- 0.370 -1.667 -1.480 0.439 ----- RESID 34 (D): 0.907 -0.315 1.853 1.455 -0.199 0.454 RESID 35 (G): ----- ----- 4.726 1.899 ----- ----- RESID 36 (A): ----- -0.023 ----- 0.065 0.174 ----- RESID 37 (V): -2.425 -0.124 -0.156 0.322 -0.012 -0.550 RESID 38 (K): 5.550 ----- -0.731 -2.441 -1.878 -0.114 RESID 40 (P): ----- -0.860 0.317 2.727 0.376 ----- RESID 41 (T): ----- -0.322 3.664 1.598 0.271 ----- RESID 42 (N): -2.726 -0.416 2.633 5.914 -0.026 0.100 RESID 43 (K): -12.345 0.007 0.481 -0.518 4.068 -1.382 RESID 44 (L): -7.022 0.587 ----- -3.129 3.729 0.319 RESID 45 (P): ----- -0.310 -0.743 -2.154 -1.717 ----- RESID 46 (I): 0.904 0.960 1.321 -5.283 ----- -0.254 RESID 47 (F): 9.833 0.595 1.748 -1.275 0.452 1.180 RESID 48 (F): 7.678 -0.023 1.557 -2.282 2.318 0.370 RESID 49 (F): 3.953 -0.202 -0.146 3.569 -2.007 1.034 RESID 50 (G): 6.419 ----- 2.314 2.736 ----- 2.333 RESID 51 (T): -7.216 -0.572 3.744 0.993 -3.803 -0.429 RESID 52 (H): -4.700 -1.652 2.303 0.081 -4.016 -0.726 RESID 53 (E): -5.940 -0.429 0.459 -0.112 -1.571 -1.835 RESID 54 (T): -5.996 1.281 3.120 -1.704 ----- -0.700 RESID 55 (A): ----- 0.240 -1.502 -2.109 4.265 ----- RESID 56 (F): 4.454 1.113 0.796 -3.225 2.276 0.255 RESID 57 (L): 2.661 0.235 0.787 -1.429 3.015 0.993 RESID 58 (G): 1.580 ----- ----- -0.298 ----- 1.950 RESID 59 (P): ----- -0.919 -0.959 4.281 -3.957 ----- RESID 60 (K): ----- -0.384 -1.698 1.776 -1.123 ----- RESID 61 (D): -5.752 0.587 1.171 -0.914 4.129 -1.101 RESID 62 (I): -5.511 1.492 0.879 -3.317 3.659 -0.874 RESID 63 (F): -0.586 0.926 ----- -5.135 3.309 1.156 RESID 64 (P): ----- 0.415 -4.299 -0.181 -0.379 ----- RESID 65 (Y): 2.674 0.238 -3.590 0.349 0.775 0.441 RESID 66 (S): 2.560 -0.859 -1.730 3.467 -0.801 1.292 RESID 67 (E): -0.665 0.039 -2.535 0.376 -0.790 0.943 RESID 68 (N): 1.742 -0.021 0.080 1.941 2.325 -0.303 RESID 69 (K): 3.350 -0.200 -2.016 4.073 ----- -0.959 RESID 70 (E): 0.583 -0.847 1.119 5.651 -2.230 0.233 RESID 71 (K): ----- -0.535 -1.955 3.056 -0.941 ----- RESID 72 (Y): -10.572 0.542 -0.942 -3.845 -1.651 -1.170 RESID 73 (G): 2.520 ----- 4.520 2.343 ----- -0.257 RESID 74 (K): 0.755 ----- ----- -0.486 -0.603 -0.504 RESID 75 (P): ----- 0.205 -3.274 -1.486 0.620 ----- RESID 76 (N): 2.155 0.112 -0.302 2.723 ----- -0.378 RESID 77 (K): -8.658 0.125 -2.597 -0.179 0.195 0.644 RESID 78 (R): 2.393 0.234 -0.840 -1.442 0.194 -0.068 RESID 79 (K): 10.259 -0.315 -1.511 3.489 -0.783 0.604 RESID 80 (G): 5.786 ----- 1.348 -0.094 ----- 0.529 RESID 81 (F): 3.438 -0.895 -2.126 3.054 1.328 0.034 RESID 82 (N): 3.219 0.141 -5.082 -0.002 -1.980 0.624 RESID 83 (E): 5.511 0.189 -6.488 1.767 -1.865 1.690 RESID 84 (G): 4.306 ----- 2.371 0.264 ----- 1.102 RESID 85 (L): 1.365 -0.010 -5.704 0.138 -1.670 0.602 RESID 86 (W): -0.173 -0.178 -4.600 3.668 -1.308 0.431 RESID 87 (E): 1.510 -1.282 -1.994 6.942 0.600 1.260 RESID 88 (I): ----- -1.771 0.703 2.990 -1.111 ----- RESID 89 (D): -4.154 0.100 -3.760 -2.027 2.212 -2.274 RESID 90 (N): -1.270 0.036 -0.714 -1.567 2.790 -0.292 RESID 91 (N): 3.211 -0.147 ----- -3.358 0.678 1.432 RESID 92 (P): ----- 0.097 -3.115 -0.858 -1.023 ----- DATA CS_STAT_INFO N RMS: 5.252 ppm Count: 66 Average Difference: -0.471 +/- 5.271 ppm DATA CS_STAT_INFO HA RMS: 0.677 ppm Count: 94 Average Difference: 0.052 +/- 0.679 ppm DATA CS_STAT_INFO C RMS: 2.592 ppm Count: 78 Average Difference: -0.102 +/- 2.607 ppm DATA CS_STAT_INFO CA RMS: 2.555 ppm Count: 89 Average Difference: -0.432 +/- 2.533 ppm DATA CS_STAT_INFO CB RMS: 2.369 ppm Count: 73 Average Difference: -0.278 +/- 2.369 ppm DATA CS_STAT_INFO HN RMS: 0.928 ppm Count: 66 Average Difference: -0.241 +/- 0.903 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 173.512 3.576 RESID 3 (G): CA 45.330 45.330 46.531 -1.201 RESID 4 (S): N 115.847 115.847 111.664 4.183 RESID 4 (S): HA 4.480 4.480 4.634 -0.154 RESID 4 (S): C 177.991 177.991 172.886 5.105 RESID 4 (S): CA 58.742 58.742 57.486 1.256 RESID 4 (S): CB 63.820 63.820 65.085 -1.265 RESID 4 (S): H 8.207 8.207 7.888 0.319 RESID 5 (M): N 125.867 125.867 119.308 6.559 RESID 5 (M): HA 4.580 4.580 4.673 -0.093 RESID 5 (M): C 174.825 174.825 175.659 -0.834 RESID 5 (M): CA 54.733 54.733 53.794 0.939 RESID 5 (M): CB 33.527 33.527 36.557 -3.030 RESID 5 (M): H 8.148 8.148 8.440 -0.292 RESID 6 (T): N 115.828 115.828 117.090 -1.262 RESID 6 (T): HA 3.903 3.903 4.460 -0.557 RESID 6 (T): C 176.930 176.930 173.234 3.696 RESID 6 (T): CA 63.034 63.034 60.591 2.443 RESID 6 (T): CB 69.308 69.308 69.135 0.173 RESID 6 (T): H 8.408 8.408 8.519 -0.111 RESID 7 (R): HA 4.276 4.276 4.263 0.013 RESID 7 (R): C 176.546 176.546 176.332 0.214 RESID 7 (R): CA 55.813 55.813 56.290 -0.477 RESID 7 (R): CB 30.556 30.556 30.564 -0.008 RESID 8 (D): N 121.762 121.762 125.285 -3.523 RESID 8 (D): HA 4.537 4.537 4.265 0.272 RESID 8 (D): C 177.750 177.750 175.910 1.840 RESID 8 (D): CA 54.117 54.117 53.911 0.206 RESID 8 (D): H 8.066 8.066 8.999 -0.933 RESID 9 (F): N 119.991 119.991 120.704 -0.713 RESID 9 (F): HA 4.734 4.734 4.568 0.166 RESID 9 (F): C 176.838 176.838 174.816 2.022 RESID 9 (F): CA 58.303 58.303 58.885 -0.582 RESID 9 (F): CB 41.594 41.594 40.044 1.550 RESID 9 (F): H 8.103 8.103 7.626 0.477 RESID 10 (K): N 122.957 122.957 125.660 -2.703 RESID 10 (K): CA 53.167 53.167 55.842 -2.675 RESID 10 (K): CB 33.495 33.495 31.224 2.272 RESID 10 (K): H 9.087 9.087 8.733 0.354 RESID 11 (P): HA 3.903 3.903 5.018 -1.115 RESID 11 (P): C 173.988 173.988 174.808 -0.820 RESID 11 (P): CA 63.874 63.874 60.659 3.215 RESID 11 (P): CB 31.623 31.623 35.016 -3.393 RESID 12 (G): N 115.413 115.413 110.431 4.982 RESID 12 (G): C 176.966 176.966 172.529 4.437 RESID 12 (G): CA 44.651 44.651 42.251 2.400 RESID 12 (G): H 9.667 9.667 9.001 0.666 RESID 13 (D): N 122.208 122.208 128.293 -6.085 RESID 13 (D): HA 4.601 4.601 4.963 -0.362 RESID 13 (D): C 176.244 176.244 174.686 1.558 RESID 13 (D): CA 55.870 55.870 52.019 3.851 RESID 13 (D): CB 40.794 40.794 42.601 -1.807 RESID 13 (D): H 8.303 8.303 8.451 -0.148 RESID 14 (L): N 121.306 121.306 126.662 -5.356 RESID 14 (L): HA 4.982 4.982 4.624 0.358 RESID 14 (L): C 173.461 173.461 175.986 -2.525 RESID 14 (L): CA 54.516 54.516 53.523 0.993 RESID 14 (L): CB 40.999 40.999 41.719 -0.720 RESID 14 (L): H 8.618 8.618 7.770 0.848 RESID 15 (I): N 118.806 118.806 125.247 -6.441 RESID 15 (I): HA 5.356 5.356 4.228 1.128 RESID 15 (I): C 175.982 175.982 176.039 -0.057 RESID 15 (I): CA 60.481 60.481 61.341 -0.860 RESID 15 (I): CB 44.142 44.142 39.879 4.263 RESID 15 (I): H 8.864 8.864 8.494 0.370 RESID 16 (F): N 112.472 112.472 123.395 -10.923 RESID 16 (F): HA 5.306 5.306 4.363 0.943 RESID 16 (F): C 176.239 176.239 176.415 -0.176 RESID 16 (F): CA 58.603 58.603 58.984 -0.381 RESID 16 (F): CB 43.305 43.305 37.506 5.799 RESID 16 (F): H 9.411 9.411 8.572 0.839 RESID 17 (A): N 123.889 123.889 125.991 -2.102 RESID 17 (A): HA 5.348 5.348 3.693 1.655 RESID 17 (A): C 174.426 174.426 176.598 -2.172 RESID 17 (A): CA 50.062 50.062 51.802 -1.740 RESID 17 (A): H 9.658 9.658 8.592 1.066 RESID 18 (K): N 127.760 127.760 121.584 6.176 RESID 18 (K): HA 4.697 4.697 4.680 0.017 RESID 18 (K): C 178.554 178.554 174.660 3.894 RESID 18 (K): CA 53.893 53.893 52.356 1.537 RESID 18 (K): CB 35.291 35.291 32.749 2.542 RESID 18 (K): H 9.421 9.421 7.445 1.976 RESID 19 (M): HA 4.656 4.656 4.599 0.057 RESID 19 (M): C 175.741 175.741 174.730 1.011 RESID 19 (M): CA 53.916 53.916 54.844 -0.929 RESID 19 (M): CB 35.799 35.799 33.516 2.283 RESID 20 (K): N 124.062 124.062 118.838 5.224 RESID 20 (K): CA 58.585 58.585 56.322 2.263 RESID 20 (K): CB 31.978 31.978 32.969 -0.991 RESID 20 (K): H 8.645 8.645 8.137 0.508 RESID 21 (G): C 176.205 176.205 172.246 3.959 RESID 21 (G): CA 45.142 45.142 41.545 3.596 RESID 22 (Y): HA 4.573 4.573 4.834 -0.261 RESID 22 (Y): CA 55.748 55.748 57.833 -2.085 RESID 22 (Y): CB 41.331 41.331 37.897 3.434 RESID 23 (P): HA 4.759 4.759 5.073 -0.314 RESID 23 (P): C 174.587 174.587 175.192 -0.605 RESID 23 (P): CA 62.072 62.072 61.297 0.775 RESID 23 (P): CB 31.077 31.077 35.247 -4.170 RESID 24 (H): N 119.190 119.190 115.724 3.466 RESID 24 (H): HA 3.983 3.983 5.834 -1.851 RESID 24 (H): C 175.555 175.555 174.313 1.242 RESID 24 (H): CA 60.973 60.973 54.241 6.732 RESID 24 (H): CB 30.689 30.689 33.151 -2.462 RESID 24 (H): H 8.158 8.158 8.552 -0.394 RESID 25 (W): N 127.435 127.435 122.117 5.318 RESID 25 (W): HA 3.760 3.760 5.261 -1.501 RESID 25 (W): CA 55.890 55.890 57.519 -1.629 RESID 25 (W): CB 32.879 32.879 30.680 2.199 RESID 25 (W): H 9.211 9.211 8.783 0.428 RESID 26 (P): HA 4.217 4.217 4.605 -0.388 RESID 26 (P): C 176.279 176.279 176.410 -0.131 RESID 26 (P): CA 63.140 63.140 61.691 1.449 RESID 26 (P): CB 32.171 32.171 34.402 -2.231 RESID 27 (A): N 130.162 130.162 123.511 6.651 RESID 27 (A): HA 4.981 4.981 4.190 0.791 RESID 27 (A): C 177.227 177.227 176.953 0.274 RESID 27 (A): CA 52.574 52.574 51.583 0.992 RESID 27 (A): CB 23.239 23.239 19.463 3.776 RESID 27 (A): H 9.394 9.394 8.295 1.099 RESID 28 (R): N 117.381 117.381 116.801 0.580 RESID 28 (R): HA 5.421 5.421 4.599 0.822 RESID 28 (R): C 176.465 176.465 175.028 1.437 RESID 28 (R): CA 53.662 53.662 53.517 0.145 RESID 28 (R): CB 35.058 35.058 30.280 4.778 RESID 28 (R): H 8.806 8.806 8.408 0.398 RESID 29 (V): HA 4.109 4.109 4.226 -0.117 RESID 29 (V): C 175.996 175.996 174.794 1.202 RESID 29 (V): CA 62.810 62.810 61.772 1.038 RESID 29 (V): CB 31.108 31.108 32.377 -1.269 RESID 30 (D): N 133.830 133.830 118.873 14.957 RESID 30 (D): HA 5.198 5.198 4.655 0.543 RESID 30 (D): C 176.207 176.207 177.220 -1.013 RESID 30 (D): CA 53.007 53.007 54.178 -1.171 RESID 30 (D): CB 44.130 44.130 40.995 3.135 RESID 30 (D): H 8.892 8.892 8.445 0.447 RESID 31 (E): N 115.905 115.905 120.778 -4.873 RESID 31 (E): HA 4.409 4.409 3.987 0.422 RESID 31 (E): C 175.192 175.192 176.238 -1.046 RESID 31 (E): CA 55.389 55.389 56.410 -1.021 RESID 31 (E): H 7.966 7.966 8.859 -0.893 RESID 32 (V): N 122.794 122.794 117.553 5.241 RESID 32 (V): HA 4.303 4.303 3.829 0.474 RESID 32 (V): CA 60.408 60.408 62.719 -2.311 RESID 32 (V): CB 32.333 32.333 30.953 1.380 RESID 32 (V): H 8.702 8.702 7.933 0.769 RESID 33 (P): HA 4.572 4.572 4.218 0.354 RESID 33 (P): C 175.366 175.366 178.141 -2.775 RESID 33 (P): CA 63.702 63.702 65.162 -1.460 RESID 33 (P): CB 32.736 32.736 31.841 0.895 RESID 34 (D): N 119.187 119.187 118.469 0.718 RESID 34 (D): HA 4.679 4.679 4.922 -0.243 RESID 34 (D): C 175.713 175.713 173.998 1.715 RESID 34 (D): CA 53.013 53.013 52.409 0.604 RESID 34 (D): CB 40.850 40.850 41.400 -0.550 RESID 34 (D): H 8.686 8.686 7.938 0.748 RESID 35 (G): C 177.458 177.458 172.615 4.843 RESID 35 (G): CA 45.507 45.507 43.692 1.815 RESID 36 (A): HA 4.404 4.404 4.370 0.034 RESID 36 (A): CA 52.010 52.010 51.774 0.236 RESID 36 (A): CB 19.909 19.909 19.698 0.211 RESID 37 (V): N 119.594 119.594 123.750 -4.156 RESID 37 (V): HA 3.932 3.932 4.139 -0.207 RESID 37 (V): C 175.966 175.966 176.126 -0.160 RESID 37 (V): CA 62.810 62.810 63.126 -0.316 RESID 37 (V): CB 32.267 32.267 32.414 -0.147 RESID 37 (V): H 8.037 8.037 8.674 -0.637 RESID 38 (K): N 125.676 125.676 119.717 5.959 RESID 38 (K): C 173.865 173.865 174.545 -0.680 RESID 38 (K): CA 54.278 54.278 56.974 -2.696 RESID 38 (K): CB 31.740 31.740 35.035 -3.295 RESID 38 (K): H 8.292 8.292 8.420 -0.128 RESID 40 (P): HA 4.387 4.387 5.196 -0.809 RESID 40 (P): C 175.535 175.535 175.282 0.253 RESID 40 (P): CA 62.330 62.330 59.605 2.725 RESID 40 (P): CB 32.086 32.086 31.528 0.558 RESID 41 (T): HA 4.027 4.027 4.492 -0.465 RESID 41 (T): C 176.795 176.795 173.008 3.787 RESID 41 (T): CA 63.693 63.693 62.255 1.438 RESID 41 (T): CB 69.370 69.370 68.883 0.487 RESID 42 (N): N 118.513 118.513 122.073 -3.560 RESID 42 (N): HA 4.530 4.530 5.290 -0.760 RESID 42 (N): C 177.230 177.230 174.921 2.309 RESID 42 (N): CA 56.373 56.373 50.407 5.966 RESID 42 (N): CB 37.618 37.618 38.098 -0.480 RESID 42 (N): H 8.752 8.752 8.634 0.118 RESID 43 (K): N 115.898 115.898 128.824 -12.926 RESID 43 (K): HA 4.710 4.710 4.749 -0.039 RESID 43 (K): C 177.032 177.032 176.113 0.919 RESID 43 (K): CA 54.957 54.957 55.096 -0.139 RESID 43 (K): CB 36.600 36.600 33.416 3.184 RESID 43 (K): H 7.723 7.723 8.592 -0.869 RESID 44 (L): N 121.006 121.006 128.908 -7.902 RESID 44 (L): HA 5.000 5.000 4.286 0.714 RESID 44 (L): CA 51.842 51.842 55.175 -3.333 RESID 44 (L): CB 44.418 44.418 41.667 2.751 RESID 44 (L): H 9.063 9.063 8.722 0.341 RESID 45 (P): HA 4.392 4.392 4.495 -0.103 RESID 45 (P): C 177.051 177.051 177.820 -0.769 RESID 45 (P): CA 62.000 62.000 64.211 -2.211 RESID 45 (P): CB 30.737 30.737 32.439 -1.702 RESID 46 (I): N 125.996 125.996 126.320 -0.324 RESID 46 (I): HA 4.564 4.564 4.047 0.517 RESID 46 (I): C 176.985 176.985 175.554 1.431 RESID 46 (I): CA 57.051 57.051 62.374 -5.323 RESID 46 (I): H 8.908 8.908 8.192 0.716 RESID 47 (F): N 128.276 128.276 117.635 10.641 RESID 47 (F): HA 4.827 4.827 4.169 0.658 RESID 47 (F): C 177.835 177.835 176.049 1.786 RESID 47 (F): CA 56.099 56.099 57.869 -1.770 RESID 47 (F): CB 41.217 41.217 39.669 1.548 RESID 47 (F): H 8.739 8.739 7.605 1.134 RESID 48 (F): N 125.953 125.953 116.311 9.642 RESID 48 (F): HA 4.251 4.251 4.311 -0.060 RESID 48 (F): C 175.869 175.869 174.388 1.481 RESID 48 (F): CA 56.744 56.744 59.608 -2.864 RESID 48 (F): CB 38.835 38.835 36.066 2.769 RESID 48 (F): H 8.545 8.545 7.569 0.976 RESID 49 (F): N 122.197 122.197 117.515 4.682 RESID 49 (F): HA 4.400 4.400 4.455 -0.055 RESID 49 (F): C 174.016 174.016 174.869 -0.853 RESID 49 (F): CA 59.916 59.916 56.133 3.783 RESID 49 (F): CB 39.799 39.799 40.182 -0.383 RESID 49 (F): H 8.619 8.619 7.532 1.087 RESID 50 (G): N 114.083 114.083 107.935 6.148 RESID 50 (G): C 175.636 175.636 173.077 2.559 RESID 50 (G): CA 46.718 46.718 43.500 3.218 RESID 50 (G): H 10.329 10.329 7.902 2.427 RESID 51 (T): N 111.210 111.210 118.597 -7.387 RESID 51 (T): HA 3.980 3.980 4.529 -0.549 RESID 51 (T): C 175.588 175.588 171.985 3.603 RESID 51 (T): CA 62.223 62.223 61.465 0.758 RESID 51 (T): CB 68.346 68.346 72.286 -3.940 RESID 51 (T): H 7.882 7.882 8.393 -0.511 RESID 52 (H): N 115.544 115.544 120.890 -5.346 RESID 52 (H): HA 3.712 3.712 5.442 -1.730 RESID 52 (H): C 177.717 177.717 175.369 2.348 RESID 52 (H): CA 54.860 54.860 54.795 0.064 RESID 52 (H): CB 26.388 26.388 30.453 -4.065 RESID 52 (H): H 7.791 7.791 8.597 -0.806 RESID 53 (E): N 117.517 117.517 123.422 -5.905 RESID 53 (E): HA 4.298 4.298 4.694 -0.396 RESID 53 (E): C 176.958 176.958 176.519 0.439 RESID 53 (E): CA 55.403 55.403 55.474 -0.071 RESID 53 (E): CB 31.588 31.588 33.471 -1.883 RESID 53 (E): H 6.795 6.795 8.621 -1.826 RESID 54 (T): N 111.182 111.182 117.313 -6.131 RESID 54 (T): HA 5.648 5.648 4.367 1.281 RESID 54 (T): C 177.234 177.234 174.072 3.162 RESID 54 (T): CA 59.894 59.894 61.562 -1.668 RESID 54 (T): H 8.139 8.139 8.841 -0.702 RESID 55 (A): HA 4.403 4.403 3.966 0.437 RESID 55 (A): C 176.601 176.601 178.014 -1.413 RESID 55 (A): CA 51.079 51.079 53.071 -1.992 RESID 55 (A): CB 23.285 23.285 18.987 4.298 RESID 56 (F): N 118.058 118.058 113.708 4.350 RESID 56 (F): HA 5.678 5.678 4.559 1.119 RESID 56 (F): C 175.962 175.962 175.088 0.874 RESID 56 (F): CA 56.008 56.008 59.119 -3.111 RESID 56 (F): CB 39.995 39.995 37.689 2.306 RESID 56 (F): H 8.523 8.523 8.254 0.269 RESID 57 (L): N 123.344 123.344 120.670 2.674 RESID 57 (L): HA 4.929 4.929 4.702 0.227 RESID 57 (L): C 175.584 175.584 174.800 0.784 RESID 57 (L): CA 53.463 53.463 54.904 -1.441 RESID 57 (L): CB 46.545 46.545 43.699 2.846 RESID 57 (L): H 8.579 8.579 7.555 1.024 RESID 58 (G): N 108.499 108.499 107.167 1.332 RESID 58 (G): CA 43.755 43.755 44.197 -0.442 RESID 58 (G): H 9.318 9.318 7.295 2.023 RESID 59 (P): HA 4.048 4.048 4.958 -0.910 RESID 59 (P): C 173.763 173.763 174.722 -0.959 RESID 59 (P): CA 64.770 64.770 60.487 4.283 RESID 59 (P): CB 31.889 31.889 35.748 -3.858 RESID 60 (K): HA 4.191 4.191 4.593 -0.402 RESID 60 (K): C 174.842 174.842 176.613 -1.771 RESID 60 (K): CA 57.875 57.875 56.036 1.839 RESID 60 (K): CB 31.576 31.576 32.900 -1.324 RESID 61 (D): N 117.768 117.768 122.836 -5.068 RESID 61 (D): HA 4.973 4.973 4.287 0.686 RESID 61 (D): C 178.178 178.178 176.935 1.243 RESID 61 (D): CA 54.687 54.687 56.334 -1.647 RESID 61 (D): CB 43.555 43.555 39.358 4.197 RESID 61 (D): H 7.722 7.722 8.884 -1.162 RESID 62 (I): N 114.244 114.244 120.441 -6.197 RESID 62 (I): HA 4.891 4.891 3.417 1.474 RESID 62 (I): C 178.027 178.027 177.956 0.071 RESID 62 (I): CA 59.994 59.994 63.913 -3.918 RESID 62 (I): CB 40.652 40.652 36.781 3.871 RESID 62 (I): H 6.784 6.784 7.541 -0.757 RESID 63 (F): N 119.819 119.819 118.845 0.974 RESID 63 (F): HA 5.214 5.214 4.214 1.000 RESID 63 (F): CA 54.735 54.735 59.605 -4.870 RESID 63 (F): CB 42.122 42.122 38.455 3.667 RESID 63 (F): H 8.734 8.734 7.669 1.065 RESID 64 (P): HA 4.771 4.771 4.333 0.438 RESID 64 (P): C 174.036 174.036 178.403 -4.367 RESID 64 (P): CA 64.474 64.474 63.823 0.651 RESID 64 (P): CB 32.662 32.662 33.458 -0.796 RESID 65 (Y): N 124.335 124.335 121.467 2.868 RESID 65 (Y): HA 4.530 4.530 4.297 0.233 RESID 65 (Y): C 173.944 173.944 177.245 -3.301 RESID 65 (Y): CA 61.205 61.205 61.117 0.088 RESID 65 (Y): CB 38.844 38.844 38.021 0.823 RESID 65 (Y): H 8.359 8.359 7.876 0.483 RESID 66 (S): N 114.836 114.836 112.095 2.741 RESID 66 (S): HA 3.505 3.505 4.353 -0.848 RESID 66 (S): C 173.697 173.697 175.418 -1.721 RESID 66 (S): CA 63.078 63.078 59.663 3.415 RESID 66 (S): CB 62.223 62.223 62.990 -0.767 RESID 66 (S): H 8.974 8.974 7.682 1.292 RESID 67 (E): N 118.013 118.013 118.666 -0.653 RESID 67 (E): HA 4.210 4.210 4.159 0.051 RESID 67 (E): C 174.961 174.961 177.528 -2.567 RESID 67 (E): CA 58.330 58.330 57.917 0.413 RESID 67 (E): CB 30.205 30.205 30.954 -0.749 RESID 67 (E): H 8.817 8.817 7.869 0.948 RESID 68 (N): N 113.942 113.942 110.702 3.240 RESID 68 (N): HA 5.015 5.015 5.023 -0.008 RESID 68 (N): C 176.626 176.626 176.000 0.626 RESID 68 (N): CA 53.768 53.768 51.291 2.477 RESID 68 (N): CB 41.948 41.948 38.848 3.100 RESID 68 (N): H 7.448 7.448 7.657 -0.209 RESID 69 (K): N 124.584 124.584 120.928 3.656 RESID 69 (K): HA 3.794 3.794 3.981 -0.187 RESID 69 (K): C 173.330 173.330 175.678 -2.348 RESID 69 (K): CA 61.225 61.225 57.401 3.824 RESID 69 (K): H 7.592 7.592 8.470 -0.878 RESID 70 (E): N 118.408 118.408 117.977 0.431 RESID 70 (E): HA 4.005 4.005 4.727 -0.722 RESID 70 (E): C 174.588 174.588 173.383 1.205 RESID 70 (E): CA 58.695 58.695 53.135 5.560 RESID 70 (E): CB 28.928 28.928 31.266 -2.338 RESID 70 (E): H 8.478 8.478 8.202 0.276 RESID 71 (K): HA 3.847 3.847 4.440 -0.593 RESID 71 (K): C 173.420 173.420 175.428 -2.008 RESID 71 (K): CA 58.718 58.718 55.754 2.964 RESID 71 (K): CB 32.964 32.964 34.003 -1.039 RESID 72 (Y): N 112.358 112.358 123.075 -10.717 RESID 72 (Y): HA 4.790 4.790 4.273 0.517 RESID 72 (Y): C 174.442 174.442 175.962 -1.520 RESID 72 (Y): CA 55.287 55.287 60.055 -4.768 RESID 72 (Y): CB 37.244 37.244 38.717 -1.473 RESID 72 (Y): H 7.341 7.341 8.500 -1.159 RESID 73 (G): N 110.612 110.612 107.258 3.354 RESID 73 (G): C 177.982 177.982 173.290 4.692 RESID 73 (G): CA 46.623 46.623 44.361 2.262 RESID 73 (G): H 8.076 8.076 8.328 -0.252 RESID 74 (K): N 121.009 121.009 119.734 1.275 RESID 74 (K): CA 53.465 53.465 54.134 -0.669 RESID 74 (K): CB 32.440 32.440 33.282 -0.842 RESID 74 (K): H 7.411 7.411 7.920 -0.509 RESID 75 (P): HA 4.452 4.452 4.382 0.070 RESID 75 (P): C 174.959 174.959 177.403 -2.444 RESID 75 (P): CA 62.861 62.861 64.502 -1.641 RESID 75 (P): CB 32.407 32.407 32.038 0.370 RESID 76 (N): N 121.045 121.045 121.103 -0.058 RESID 76 (N): HA 4.445 4.445 4.449 -0.004 RESID 76 (N): C 174.145 174.145 175.094 -0.949 RESID 76 (N): CA 55.701 55.701 52.515 3.186 RESID 76 (N): H 8.474 8.474 8.777 -0.303 RESID 77 (K): N 111.466 111.466 121.847 -10.381 RESID 77 (K): HA 4.369 4.369 4.116 0.253 RESID 77 (K): C 173.881 173.881 176.839 -2.958 RESID 77 (K): CA 55.995 55.995 56.582 -0.587 RESID 77 (K): CB 32.538 32.538 32.723 -0.185 RESID 77 (K): H 8.543 8.543 7.757 0.786 RESID 78 (R): N 122.233 122.233 120.216 2.017 RESID 78 (R): HA 4.286 4.286 3.993 0.293 RESID 78 (R): C 173.652 173.652 174.658 -1.006 RESID 78 (R): CA 55.780 55.780 57.260 -1.480 RESID 78 (R): CB 29.554 29.554 29.663 -0.109 RESID 78 (R): H 8.864 8.864 8.897 -0.033 RESID 79 (K): N 128.197 128.197 118.754 9.443 RESID 79 (K): HA 4.221 4.221 4.542 -0.321 RESID 79 (K): C 174.336 174.336 175.613 -1.277 RESID 79 (K): CA 58.986 58.986 55.457 3.529 RESID 79 (K): CB 32.072 32.072 33.263 -1.191 RESID 79 (K): H 8.927 8.927 8.015 0.912 RESID 80 (G): N 114.730 114.730 109.637 5.093 RESID 80 (G): C 176.536 176.536 174.942 1.594 RESID 80 (G): CA 45.992 45.992 45.895 0.097 RESID 80 (G): H 8.943 8.943 8.265 0.678 RESID 81 (F): N 123.770 123.770 119.864 3.906 RESID 81 (F): HA 3.336 3.336 4.185 -0.849 RESID 81 (F): C 174.037 174.037 176.242 -2.205 RESID 81 (F): CA 63.094 63.094 59.988 3.106 RESID 81 (F): CB 39.823 39.823 38.371 1.452 RESID 81 (F): H 8.281 8.281 8.050 0.231 RESID 82 (N): N 119.812 119.812 116.501 3.311 RESID 82 (N): HA 4.458 4.458 4.338 0.120 RESID 82 (N): C 171.290 171.290 176.766 -5.476 RESID 82 (N): CA 56.060 56.060 55.998 0.062 RESID 82 (N): CB 36.390 36.390 38.590 -2.200 RESID 82 (N): H 9.145 9.145 8.327 0.818 RESID 83 (E): N 124.411 124.411 119.322 5.089 RESID 83 (E): HA 4.186 4.186 4.122 0.064 RESID 83 (E): C 172.222 172.222 178.952 -6.730 RESID 83 (E): CA 60.922 60.922 59.401 1.521 RESID 83 (E): CB 28.132 28.132 29.865 -1.733 RESID 83 (E): H 9.560 9.560 7.908 1.652 RESID 84 (G): N 111.388 111.388 107.084 4.304 RESID 84 (G): C 176.445 176.445 174.350 2.095 RESID 84 (G): CA 46.727 46.727 46.689 0.038 RESID 84 (G): H 8.364 8.364 7.206 1.158 RESID 85 (L): N 121.153 121.153 120.535 0.618 RESID 85 (L): HA 4.236 4.236 4.242 -0.006 RESID 85 (L): C 172.285 172.285 177.552 -5.267 RESID 85 (L): CA 56.795 56.795 57.015 -0.220 RESID 85 (L): CB 41.113 41.113 43.273 -2.160 RESID 85 (L): H 8.294 8.294 7.319 0.975 RESID 86 (W): N 118.898 118.898 118.501 0.397 RESID 86 (W): HA 4.161 4.161 4.249 -0.088 RESID 86 (W): C 171.741 171.741 176.373 -4.632 RESID 86 (W): CA 62.153 62.153 58.531 3.622 RESID 86 (W): CB 28.424 28.424 29.407 -0.983 RESID 86 (W): H 7.783 7.783 7.618 0.165 RESID 87 (E): N 120.718 120.718 119.207 1.511 RESID 87 (E): HA 3.416 3.416 4.736 -1.320 RESID 87 (E): C 172.957 172.957 174.944 -1.987 RESID 87 (E): CA 60.122 60.122 53.327 6.795 RESID 87 (E): CB 31.021 31.021 30.373 0.648 RESID 87 (E): H 8.779 8.779 7.562 1.217 RESID 88 (I): HA 2.478 2.478 4.173 -1.695 RESID 88 (I): C 177.873 177.873 177.008 0.865 RESID 88 (I): CA 65.248 65.248 62.376 2.872 RESID 88 (I): CB 37.327 37.327 38.279 -0.952 RESID 89 (D): N 114.411 114.411 118.810 -4.399 RESID 89 (D): HA 4.589 4.589 4.525 0.064 RESID 89 (D): C 174.207 174.207 177.220 -3.013 RESID 89 (D): CA 54.740 54.740 56.339 -1.599 RESID 89 (D): CB 42.473 42.473 40.020 2.453 RESID 89 (D): H 5.911 5.911 7.752 -1.841 RESID 90 (N): N 114.358 114.358 113.151 1.207 RESID 90 (N): HA 4.420 4.420 4.441 -0.021 RESID 90 (N): C 176.991 176.991 177.412 -0.421 RESID 90 (N): CA 54.855 54.855 56.056 -1.201 RESID 90 (N): CB 40.582 40.582 37.910 2.672 RESID 90 (N): H 7.480 7.480 7.731 -0.251 RESID 91 (N): N 119.185 119.185 115.478 3.707 RESID 91 (N): HA 5.006 5.006 4.895 0.111 RESID 91 (N): CA 51.624 51.624 54.367 -2.743 RESID 91 (N): CB 38.752 38.752 39.094 -0.342 RESID 91 (N): H 9.238 9.238 7.667 1.571 RESID 92 (P): HA 4.296 4.296 4.415 -0.119 RESID 92 (P): C 173.690 173.690 175.380 -1.690 RESID 92 (P): CA 64.714 64.714 63.341 1.373 RESID 92 (P): CB 31.781 31.781 31.123 0.658 N HA C CA CB H RESID 4 (S): 4.183 -0.154 5.105 1.256 -1.265 0.319 RESID 5 (M): 6.559 -0.093 -0.834 0.939 -3.030 -0.292 RESID 6 (T): -1.262 -0.557 3.696 2.443 0.173 -0.111 RESID 7 (R): ----- 0.013 0.214 -0.477 -0.008 ----- RESID 8 (D): -3.523 0.272 1.840 0.206 ----- -0.933 RESID 9 (F): -0.713 0.166 2.022 -0.582 1.550 0.477 RESID 10 (K): -2.703 ----- ----- -2.675 2.272 0.354 RESID 11 (P): ----- -1.115 -0.820 3.215 -3.393 ----- RESID 12 (G): 4.982 ----- 4.437 2.400 ----- 0.666 RESID 13 (D): -6.085 -0.362 1.558 3.851 -1.807 -0.148 RESID 14 (L): -5.356 0.358 -2.525 0.993 -0.720 0.848 RESID 15 (I): -6.441 1.128 -0.057 -0.860 4.263 0.370 RESID 16 (F): -10.923 0.943 -0.176 -0.381 5.799 0.839 RESID 17 (A): -2.102 1.655 -2.172 -1.740 ----- 1.066 RESID 18 (K): 6.176 0.017 3.894 1.537 2.542 1.976 RESID 19 (M): ----- 0.057 1.011 -0.929 2.283 ----- RESID 20 (K): 5.224 ----- ----- 2.263 -0.991 0.508 RESID 21 (G): ----- ----- 3.959 3.596 ----- ----- RESID 22 (Y): ----- -0.261 ----- -2.085 3.434 ----- RESID 23 (P): ----- -0.314 -0.605 0.775 -4.170 ----- RESID 24 (H): 3.466 -1.851 1.242 6.732 -2.462 -0.394 RESID 25 (W): 5.318 -1.501 ----- -1.629 2.199 0.428 RESID 26 (P): ----- -0.388 -0.131 1.449 -2.231 ----- RESID 27 (A): 6.651 0.791 0.274 0.992 3.776 1.099 RESID 28 (R): 0.580 0.822 1.437 0.145 4.778 0.398 RESID 29 (V): ----- -0.117 1.202 1.038 -1.269 ----- RESID 30 (D): 14.957 0.543 -1.013 -1.171 3.135 0.447 RESID 31 (E): -4.873 0.422 -1.046 -1.021 ----- -0.893 RESID 32 (V): 5.241 0.474 ----- -2.311 1.380 0.769 RESID 33 (P): ----- 0.354 -2.775 -1.460 0.895 ----- RESID 34 (D): 0.718 -0.243 1.715 0.604 -0.550 0.748 RESID 35 (G): ----- ----- 4.843 1.815 ----- ----- RESID 36 (A): ----- 0.034 ----- 0.236 0.211 ----- RESID 37 (V): -4.156 -0.207 -0.160 -0.316 -0.147 -0.637 RESID 38 (K): 5.959 ----- -0.680 -2.696 -3.295 -0.128 RESID 40 (P): ----- -0.809 0.253 2.725 0.558 ----- RESID 41 (T): ----- -0.465 3.787 1.438 0.487 ----- RESID 42 (N): -3.560 -0.760 2.309 5.966 -0.480 0.118 RESID 43 (K): -12.926 -0.039 0.919 -0.139 3.184 -0.869 RESID 44 (L): -7.902 0.714 ----- -3.333 2.751 0.341 RESID 45 (P): ----- -0.103 -0.769 -2.211 -1.702 ----- RESID 46 (I): -0.324 0.517 1.431 -5.323 ----- 0.716 RESID 47 (F): 10.641 0.658 1.786 -1.770 1.548 1.134 RESID 48 (F): 9.642 -0.060 1.481 -2.864 2.769 0.976 RESID 49 (F): 4.682 -0.055 -0.853 3.783 -0.383 1.087 RESID 50 (G): 6.148 ----- 2.559 3.218 ----- 2.427 RESID 51 (T): -7.387 -0.549 3.603 0.758 -3.940 -0.511 RESID 52 (H): -5.346 -1.730 2.348 0.064 -4.065 -0.806 RESID 53 (E): -5.905 -0.396 0.439 -0.071 -1.883 -1.826 RESID 54 (T): -6.131 1.281 3.162 -1.668 ----- -0.702 RESID 55 (A): ----- 0.437 -1.413 -1.992 4.298 ----- RESID 56 (F): 4.350 1.119 0.874 -3.111 2.306 0.269 RESID 57 (L): 2.674 0.227 0.784 -1.441 2.846 1.024 RESID 58 (G): 1.332 ----- ----- -0.442 ----- 2.023 RESID 59 (P): ----- -0.910 -0.959 4.283 -3.858 ----- RESID 60 (K): ----- -0.402 -1.771 1.839 -1.324 ----- RESID 61 (D): -5.068 0.686 1.243 -1.647 4.197 -1.162 RESID 62 (I): -6.197 1.474 0.071 -3.918 3.871 -0.757 RESID 63 (F): 0.974 1.000 ----- -4.870 3.667 1.065 RESID 64 (P): ----- 0.438 -4.367 0.651 -0.796 ----- RESID 65 (Y): 2.868 0.233 -3.301 0.088 0.823 0.483 RESID 66 (S): 2.741 -0.848 -1.721 3.415 -0.767 1.292 RESID 67 (E): -0.653 0.051 -2.567 0.413 -0.749 0.948 RESID 68 (N): 3.240 -0.008 0.626 2.477 3.100 -0.209 RESID 69 (K): 3.656 -0.187 -2.348 3.824 ----- -0.878 RESID 70 (E): 0.431 -0.722 1.205 5.560 -2.338 0.276 RESID 71 (K): ----- -0.593 -2.008 2.964 -1.039 ----- RESID 72 (Y): -10.717 0.517 -1.520 -4.768 -1.473 -1.159 RESID 73 (G): 3.354 ----- 4.692 2.262 ----- -0.252 RESID 74 (K): 1.275 ----- ----- -0.669 -0.842 -0.509 RESID 75 (P): ----- 0.070 -2.444 -1.641 0.370 ----- RESID 76 (N): -0.058 -0.004 -0.949 3.186 ----- -0.303 RESID 77 (K): -10.381 0.253 -2.958 -0.587 -0.185 0.786 RESID 78 (R): 2.017 0.293 -1.006 -1.480 -0.109 -0.033 RESID 79 (K): 9.443 -0.321 -1.277 3.529 -1.191 0.912 RESID 80 (G): 5.093 ----- 1.594 0.097 ----- 0.678 RESID 81 (F): 3.906 -0.849 -2.205 3.106 1.452 0.231 RESID 82 (N): 3.311 0.120 -5.476 0.062 -2.200 0.818 RESID 83 (E): 5.089 0.064 -6.730 1.521 -1.733 1.652 RESID 84 (G): 4.304 ----- 2.095 0.038 ----- 1.158 RESID 85 (L): 0.618 -0.006 -5.267 -0.220 -2.160 0.975 RESID 86 (W): 0.397 -0.088 -4.632 3.622 -0.983 0.165 RESID 87 (E): 1.511 -1.320 -1.987 6.795 0.648 1.217 RESID 88 (I): ----- -1.695 0.865 2.872 -0.952 ----- RESID 89 (D): -4.399 0.064 -3.013 -1.599 2.453 -1.841 RESID 90 (N): 1.207 -0.021 -0.421 -1.201 2.672 -0.251 RESID 91 (N): 3.707 0.111 ----- -2.743 -0.342 1.571 RESID 92 (P): ----- -0.119 -1.690 1.373 0.658 ----- DATA CS_STAT_INFO N RMS: 5.609 ppm Count: 66 Average Difference: -0.508 +/- 5.628 ppm DATA CS_STAT_INFO HA RMS: 0.685 ppm Count: 94 Average Difference: 0.038 +/- 0.687 ppm DATA CS_STAT_INFO C RMS: 2.503 ppm Count: 78 Average Difference: -0.045 +/- 2.519 ppm DATA CS_STAT_INFO CA RMS: 2.559 ppm Count: 89 Average Difference: -0.418 +/- 2.539 ppm DATA CS_STAT_INFO CB RMS: 2.402 ppm Count: 73 Average Difference: -0.308 +/- 2.398 ppm DATA CS_STAT_INFO HN RMS: 0.932 ppm Count: 66 Average Difference: -0.304 +/- 0.887 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.838 4.250 RESID 3 (G): CA 45.330 45.330 44.344 0.986 RESID 4 (S): N 115.847 115.847 114.091 1.756 RESID 4 (S): HA 4.480 4.480 4.619 -0.139 RESID 4 (S): C 177.991 177.991 172.089 5.902 RESID 4 (S): CA 58.742 58.742 58.966 -0.224 RESID 4 (S): CB 63.820 63.820 65.093 -1.272 RESID 4 (S): H 8.207 8.207 7.607 0.600 RESID 5 (M): N 125.867 125.867 122.068 3.799 RESID 5 (M): HA 4.580 4.580 4.685 -0.105 RESID 5 (M): C 174.825 174.825 176.605 -1.780 RESID 5 (M): CA 54.733 54.733 54.495 0.238 RESID 5 (M): CB 33.527 33.527 35.743 -2.216 RESID 5 (M): H 8.148 8.148 8.789 -0.641 RESID 6 (T): N 115.828 115.828 115.451 0.377 RESID 6 (T): HA 3.903 3.903 4.451 -0.548 RESID 6 (T): C 176.930 176.930 172.922 4.008 RESID 6 (T): CA 63.034 63.034 60.826 2.208 RESID 6 (T): CB 69.308 69.308 68.276 1.032 RESID 6 (T): H 8.408 8.408 8.472 -0.064 RESID 7 (R): HA 4.276 4.276 4.248 0.028 RESID 7 (R): C 176.546 176.546 176.230 0.316 RESID 7 (R): CA 55.813 55.813 56.320 -0.507 RESID 7 (R): CB 30.556 30.556 30.741 -0.185 RESID 8 (D): N 121.762 121.762 124.958 -3.196 RESID 8 (D): HA 4.537 4.537 4.178 0.359 RESID 8 (D): C 177.750 177.750 175.161 2.589 RESID 8 (D): CA 54.117 54.117 54.853 -0.736 RESID 8 (D): H 8.066 8.066 8.507 -0.441 RESID 9 (F): N 119.991 119.991 119.382 0.609 RESID 9 (F): HA 4.734 4.734 5.066 -0.332 RESID 9 (F): C 176.838 176.838 175.330 1.508 RESID 9 (F): CA 58.303 58.303 57.654 0.649 RESID 9 (F): CB 41.594 41.594 41.010 0.584 RESID 9 (F): H 8.103 8.103 7.587 0.516 RESID 10 (K): N 122.957 122.957 123.766 -0.809 RESID 10 (K): CA 53.167 53.167 55.916 -2.749 RESID 10 (K): CB 33.495 33.495 32.221 1.274 RESID 10 (K): H 9.087 9.087 8.864 0.223 RESID 11 (P): HA 3.903 3.903 4.961 -1.058 RESID 11 (P): C 173.988 173.988 174.662 -0.674 RESID 11 (P): CA 63.874 63.874 61.415 2.459 RESID 11 (P): CB 31.623 31.623 35.125 -3.502 RESID 12 (G): N 115.413 115.413 111.490 3.923 RESID 12 (G): C 176.966 176.966 172.629 4.337 RESID 12 (G): CA 44.651 44.651 42.056 2.595 RESID 12 (G): H 9.667 9.667 9.010 0.657 RESID 13 (D): N 122.208 122.208 128.330 -6.122 RESID 13 (D): HA 4.601 4.601 4.747 -0.146 RESID 13 (D): C 176.244 176.244 174.291 1.953 RESID 13 (D): CA 55.870 55.870 52.155 3.715 RESID 13 (D): CB 40.794 40.794 42.962 -2.168 RESID 13 (D): H 8.303 8.303 8.420 -0.117 RESID 14 (L): N 121.306 121.306 126.607 -5.301 RESID 14 (L): HA 4.982 4.982 4.632 0.350 RESID 14 (L): C 173.461 173.461 176.145 -2.684 RESID 14 (L): CA 54.516 54.516 53.712 0.804 RESID 14 (L): CB 40.999 40.999 41.983 -0.984 RESID 14 (L): H 8.618 8.618 7.716 0.902 RESID 15 (I): N 118.806 118.806 125.485 -6.679 RESID 15 (I): HA 5.356 5.356 4.239 1.117 RESID 15 (I): C 175.982 175.982 176.454 -0.472 RESID 15 (I): CA 60.481 60.481 60.974 -0.493 RESID 15 (I): CB 44.142 44.142 39.695 4.447 RESID 15 (I): H 8.864 8.864 8.522 0.342 RESID 16 (F): N 112.472 112.472 122.825 -10.353 RESID 16 (F): HA 5.306 5.306 4.278 1.028 RESID 16 (F): C 176.239 176.239 176.098 0.141 RESID 16 (F): CA 58.603 58.603 59.036 -0.433 RESID 16 (F): CB 43.305 43.305 38.017 5.288 RESID 16 (F): H 9.411 9.411 8.685 0.726 RESID 17 (A): N 123.889 123.889 126.507 -2.618 RESID 17 (A): HA 5.348 5.348 3.799 1.549 RESID 17 (A): C 174.426 174.426 176.902 -2.476 RESID 17 (A): CA 50.062 50.062 51.655 -1.593 RESID 17 (A): H 9.658 9.658 8.392 1.266 RESID 18 (K): N 127.760 127.760 121.559 6.201 RESID 18 (K): HA 4.697 4.697 4.701 -0.004 RESID 18 (K): C 178.554 178.554 174.531 4.023 RESID 18 (K): CA 53.893 53.893 52.187 1.706 RESID 18 (K): CB 35.291 35.291 32.397 2.894 RESID 18 (K): H 9.421 9.421 7.414 2.007 RESID 19 (M): HA 4.656 4.656 4.593 0.063 RESID 19 (M): C 175.741 175.741 174.823 0.918 RESID 19 (M): CA 53.916 53.916 54.707 -0.791 RESID 19 (M): CB 35.799 35.799 33.622 2.177 RESID 20 (K): N 124.062 124.062 117.637 6.425 RESID 20 (K): CA 58.585 58.585 55.674 2.911 RESID 20 (K): CB 31.978 31.978 33.118 -1.140 RESID 20 (K): H 8.645 8.645 7.960 0.685 RESID 21 (G): C 176.205 176.205 172.044 4.161 RESID 21 (G): CA 45.142 45.142 42.343 2.799 RESID 22 (Y): HA 4.573 4.573 4.682 -0.109 RESID 22 (Y): CA 55.748 55.748 57.911 -2.163 RESID 22 (Y): CB 41.331 41.331 37.947 3.384 RESID 23 (P): HA 4.759 4.759 4.905 -0.146 RESID 23 (P): C 174.587 174.587 175.231 -0.644 RESID 23 (P): CA 62.072 62.072 61.265 0.807 RESID 23 (P): CB 31.077 31.077 34.855 -3.778 RESID 24 (H): N 119.190 119.190 114.421 4.769 RESID 24 (H): HA 3.983 3.983 5.613 -1.630 RESID 24 (H): C 175.555 175.555 173.884 1.671 RESID 24 (H): CA 60.973 60.973 54.264 6.708 RESID 24 (H): CB 30.689 30.689 32.802 -2.113 RESID 24 (H): H 8.158 8.158 8.449 -0.291 RESID 25 (W): N 127.435 127.435 121.492 5.943 RESID 25 (W): HA 3.760 3.760 5.271 -1.511 RESID 25 (W): CA 55.890 55.890 56.903 -1.013 RESID 25 (W): CB 32.879 32.879 30.117 2.762 RESID 25 (W): H 9.211 9.211 8.692 0.519 RESID 26 (P): HA 4.217 4.217 4.541 -0.324 RESID 26 (P): C 176.279 176.279 176.172 0.107 RESID 26 (P): CA 63.140 63.140 62.063 1.077 RESID 26 (P): CB 32.171 32.171 34.417 -2.246 RESID 27 (A): N 130.162 130.162 123.437 6.725 RESID 27 (A): HA 4.981 4.981 4.414 0.567 RESID 27 (A): C 177.227 177.227 177.070 0.157 RESID 27 (A): CA 52.574 52.574 51.377 1.198 RESID 27 (A): CB 23.239 23.239 20.647 2.592 RESID 27 (A): H 9.394 9.394 8.183 1.211 RESID 28 (R): N 117.381 117.381 122.175 -4.794 RESID 28 (R): HA 5.421 5.421 4.294 1.127 RESID 28 (R): C 176.465 176.465 175.675 0.790 RESID 28 (R): CA 53.662 53.662 56.506 -2.844 RESID 28 (R): CB 35.058 35.058 29.676 5.382 RESID 28 (R): H 8.806 8.806 8.373 0.433 RESID 29 (V): HA 4.109 4.109 4.194 -0.085 RESID 29 (V): C 175.996 175.996 174.599 1.397 RESID 29 (V): CA 62.810 62.810 61.814 0.996 RESID 29 (V): CB 31.108 31.108 32.617 -1.509 RESID 30 (D): N 133.830 133.830 118.870 14.960 RESID 30 (D): HA 5.198 5.198 4.650 0.548 RESID 30 (D): C 176.207 176.207 177.199 -0.992 RESID 30 (D): CA 53.007 53.007 53.929 -0.922 RESID 30 (D): CB 44.130 44.130 42.588 1.542 RESID 30 (D): H 8.892 8.892 8.383 0.509 RESID 31 (E): N 115.905 115.905 123.407 -7.502 RESID 31 (E): HA 4.409 4.409 3.951 0.458 RESID 31 (E): C 175.192 175.192 175.745 -0.553 RESID 31 (E): CA 55.389 55.389 56.920 -1.531 RESID 31 (E): H 7.966 7.966 8.870 -0.904 RESID 32 (V): N 122.794 122.794 117.896 4.898 RESID 32 (V): HA 4.303 4.303 3.874 0.429 RESID 32 (V): CA 60.408 60.408 62.984 -2.576 RESID 32 (V): CB 32.333 32.333 30.437 1.896 RESID 32 (V): H 8.702 8.702 8.003 0.699 RESID 33 (P): HA 4.572 4.572 4.317 0.255 RESID 33 (P): C 175.366 175.366 177.863 -2.497 RESID 33 (P): CA 63.702 63.702 64.739 -1.037 RESID 33 (P): CB 32.736 32.736 32.155 0.581 RESID 34 (D): N 119.187 119.187 119.697 -0.510 RESID 34 (D): HA 4.679 4.679 4.914 -0.235 RESID 34 (D): C 175.713 175.713 173.754 1.959 RESID 34 (D): CA 53.013 53.013 52.539 0.474 RESID 34 (D): CB 40.850 40.850 41.387 -0.537 RESID 34 (D): H 8.686 8.686 7.919 0.767 RESID 35 (G): C 177.458 177.458 173.367 4.091 RESID 35 (G): CA 45.507 45.507 43.901 1.606 RESID 36 (A): HA 4.404 4.404 4.240 0.164 RESID 36 (A): CA 52.010 52.010 51.644 0.366 RESID 36 (A): CB 19.909 19.909 19.794 0.115 RESID 37 (V): N 119.594 119.594 121.058 -1.464 RESID 37 (V): HA 3.932 3.932 4.096 -0.164 RESID 37 (V): C 175.966 175.966 175.576 0.390 RESID 37 (V): CA 62.810 62.810 64.274 -1.464 RESID 37 (V): CB 32.267 32.267 32.488 -0.221 RESID 37 (V): H 8.037 8.037 8.536 -0.499 RESID 38 (K): N 125.676 125.676 120.422 5.254 RESID 38 (K): C 173.865 173.865 174.698 -0.833 RESID 38 (K): CA 54.278 54.278 56.895 -2.617 RESID 38 (K): CB 31.740 31.740 34.330 -2.590 RESID 38 (K): H 8.292 8.292 8.396 -0.104 RESID 40 (P): HA 4.387 4.387 5.304 -0.917 RESID 40 (P): C 175.535 175.535 175.250 0.285 RESID 40 (P): CA 62.330 62.330 59.630 2.700 RESID 40 (P): CB 32.086 32.086 31.834 0.252 RESID 41 (T): HA 4.027 4.027 4.464 -0.437 RESID 41 (T): C 176.795 176.795 173.211 3.584 RESID 41 (T): CA 63.693 63.693 62.150 1.544 RESID 41 (T): CB 69.370 69.370 69.180 0.190 RESID 42 (N): N 118.513 118.513 121.597 -3.084 RESID 42 (N): HA 4.530 4.530 5.200 -0.670 RESID 42 (N): C 177.230 177.230 174.770 2.460 RESID 42 (N): CA 56.373 56.373 50.415 5.958 RESID 42 (N): CB 37.618 37.618 38.113 -0.495 RESID 42 (N): H 8.752 8.752 8.711 0.041 RESID 43 (K): N 115.898 115.898 128.780 -12.882 RESID 43 (K): HA 4.710 4.710 4.636 0.074 RESID 43 (K): C 177.032 177.032 175.606 1.426 RESID 43 (K): CA 54.957 54.957 54.974 -0.017 RESID 43 (K): CB 36.600 36.600 32.917 3.683 RESID 43 (K): H 7.723 7.723 8.704 -0.981 RESID 44 (L): N 121.006 121.006 128.861 -7.855 RESID 44 (L): HA 5.000 5.000 4.255 0.745 RESID 44 (L): CA 51.842 51.842 55.284 -3.442 RESID 44 (L): CB 44.418 44.418 42.065 2.353 RESID 44 (L): H 9.063 9.063 8.539 0.524 RESID 45 (P): HA 4.392 4.392 4.563 -0.171 RESID 45 (P): C 177.051 177.051 178.740 -1.689 RESID 45 (P): CA 62.000 62.000 65.183 -3.183 RESID 45 (P): CB 30.737 30.737 32.555 -1.818 RESID 46 (I): N 125.996 125.996 124.392 1.604 RESID 46 (I): HA 4.564 4.564 4.011 0.553 RESID 46 (I): C 176.985 176.985 176.919 0.066 RESID 46 (I): CA 57.051 57.051 62.836 -5.785 RESID 46 (I): H 8.908 8.908 9.078 -0.170 RESID 47 (F): N 128.276 128.276 118.965 9.311 RESID 47 (F): HA 4.827 4.827 4.273 0.554 RESID 47 (F): C 177.835 177.835 176.222 1.613 RESID 47 (F): CA 56.099 56.099 58.423 -2.324 RESID 47 (F): CB 41.217 41.217 39.791 1.426 RESID 47 (F): H 8.739 8.739 7.498 1.241 RESID 48 (F): N 125.953 125.953 119.920 6.033 RESID 48 (F): HA 4.251 4.251 3.895 0.356 RESID 48 (F): C 175.869 175.869 173.554 2.315 RESID 48 (F): CA 56.744 56.744 59.883 -3.139 RESID 48 (F): CB 38.835 38.835 37.420 1.415 RESID 48 (F): H 8.545 8.545 8.027 0.518 RESID 49 (F): N 122.197 122.197 117.323 4.874 RESID 49 (F): HA 4.400 4.400 4.238 0.162 RESID 49 (F): C 174.016 174.016 174.393 -0.377 RESID 49 (F): CA 59.916 59.916 58.186 1.730 RESID 49 (F): CB 39.799 39.799 39.784 0.015 RESID 49 (F): H 8.619 8.619 7.402 1.217 RESID 50 (G): N 114.083 114.083 108.251 5.832 RESID 50 (G): C 175.636 175.636 173.304 2.332 RESID 50 (G): CA 46.718 46.718 44.223 2.495 RESID 50 (G): H 10.329 10.329 8.072 2.257 RESID 51 (T): N 111.210 111.210 121.216 -10.006 RESID 51 (T): HA 3.980 3.980 4.663 -0.683 RESID 51 (T): C 175.588 175.588 171.841 3.747 RESID 51 (T): CA 62.223 62.223 60.739 1.484 RESID 51 (T): CB 68.346 68.346 72.370 -4.024 RESID 51 (T): H 7.882 7.882 8.639 -0.757 RESID 52 (H): N 115.544 115.544 119.609 -4.065 RESID 52 (H): HA 3.712 3.712 5.431 -1.719 RESID 52 (H): C 177.717 177.717 175.190 2.527 RESID 52 (H): CA 54.860 54.860 54.416 0.445 RESID 52 (H): CB 26.388 26.388 30.403 -4.015 RESID 52 (H): H 7.791 7.791 8.504 -0.713 RESID 53 (E): N 117.517 117.517 123.065 -5.548 RESID 53 (E): HA 4.298 4.298 4.763 -0.465 RESID 53 (E): C 176.958 176.958 176.410 0.548 RESID 53 (E): CA 55.403 55.403 55.196 0.207 RESID 53 (E): CB 31.588 31.588 33.395 -1.808 RESID 53 (E): H 6.795 6.795 8.406 -1.611 RESID 54 (T): N 111.182 111.182 116.524 -5.342 RESID 54 (T): HA 5.648 5.648 4.386 1.262 RESID 54 (T): C 177.234 177.234 174.237 2.997 RESID 54 (T): CA 59.894 59.894 61.376 -1.482 RESID 54 (T): H 8.139 8.139 8.805 -0.666 RESID 55 (A): HA 4.403 4.403 4.206 0.197 RESID 55 (A): C 176.601 176.601 178.232 -1.631 RESID 55 (A): CA 51.079 51.079 53.255 -2.176 RESID 55 (A): CB 23.285 23.285 19.184 4.101 RESID 56 (F): N 118.058 118.058 115.411 2.647 RESID 56 (F): HA 5.678 5.678 4.616 1.062 RESID 56 (F): C 175.962 175.962 175.166 0.796 RESID 56 (F): CA 56.008 56.008 59.066 -3.058 RESID 56 (F): CB 39.995 39.995 37.880 2.115 RESID 56 (F): H 8.523 8.523 8.207 0.316 RESID 57 (L): N 123.344 123.344 120.022 3.322 RESID 57 (L): HA 4.929 4.929 4.689 0.240 RESID 57 (L): C 175.584 175.584 175.032 0.552 RESID 57 (L): CA 53.463 53.463 55.122 -1.659 RESID 57 (L): CB 46.545 46.545 44.210 2.335 RESID 57 (L): H 8.579 8.579 7.588 0.991 RESID 58 (G): N 108.499 108.499 107.449 1.050 RESID 58 (G): CA 43.755 43.755 44.344 -0.589 RESID 58 (G): H 9.318 9.318 7.352 1.966 RESID 59 (P): HA 4.048 4.048 4.921 -0.873 RESID 59 (P): C 173.763 173.763 174.669 -0.906 RESID 59 (P): CA 64.770 64.770 60.461 4.309 RESID 59 (P): CB 31.889 31.889 35.794 -3.905 RESID 60 (K): HA 4.191 4.191 4.562 -0.371 RESID 60 (K): C 174.842 174.842 176.597 -1.755 RESID 60 (K): CA 57.875 57.875 56.081 1.794 RESID 60 (K): CB 31.576 31.576 32.711 -1.135 RESID 61 (D): N 117.768 117.768 124.971 -7.203 RESID 61 (D): HA 4.973 4.973 4.333 0.640 RESID 61 (D): C 178.178 178.178 176.811 1.367 RESID 61 (D): CA 54.687 54.687 55.529 -0.842 RESID 61 (D): CB 43.555 43.555 39.498 4.057 RESID 61 (D): H 7.722 7.722 8.879 -1.157 RESID 62 (I): N 114.244 114.244 120.331 -6.087 RESID 62 (I): HA 4.891 4.891 3.394 1.497 RESID 62 (I): C 178.027 178.027 177.208 0.819 RESID 62 (I): CA 59.994 59.994 63.673 -3.679 RESID 62 (I): CB 40.652 40.652 37.129 3.523 RESID 62 (I): H 6.784 6.784 7.654 -0.870 RESID 63 (F): N 119.819 119.819 119.535 0.284 RESID 63 (F): HA 5.214 5.214 4.255 0.959 RESID 63 (F): CA 54.735 54.735 59.936 -5.201 RESID 63 (F): CB 42.122 42.122 38.912 3.210 RESID 63 (F): H 8.734 8.734 7.590 1.144 RESID 64 (P): HA 4.771 4.771 4.358 0.413 RESID 64 (P): C 174.036 174.036 178.684 -4.648 RESID 64 (P): CA 64.474 64.474 64.059 0.414 RESID 64 (P): CB 32.662 32.662 32.670 -0.008 RESID 65 (Y): N 124.335 124.335 121.916 2.419 RESID 65 (Y): HA 4.530 4.530 4.310 0.220 RESID 65 (Y): C 173.944 173.944 177.524 -3.580 RESID 65 (Y): CA 61.205 61.205 60.832 0.373 RESID 65 (Y): CB 38.844 38.844 38.077 0.767 RESID 65 (Y): H 8.359 8.359 7.841 0.518 RESID 66 (S): N 114.836 114.836 112.280 2.556 RESID 66 (S): HA 3.505 3.505 4.351 -0.846 RESID 66 (S): C 173.697 173.697 175.390 -1.693 RESID 66 (S): CA 63.078 63.078 59.616 3.462 RESID 66 (S): CB 62.223 62.223 63.012 -0.789 RESID 66 (S): H 8.974 8.974 7.668 1.306 RESID 67 (E): N 118.013 118.013 118.658 -0.645 RESID 67 (E): HA 4.210 4.210 4.161 0.049 RESID 67 (E): C 174.961 174.961 177.499 -2.538 RESID 67 (E): CA 58.330 58.330 57.956 0.374 RESID 67 (E): CB 30.205 30.205 31.009 -0.804 RESID 67 (E): H 8.817 8.817 7.866 0.951 RESID 68 (N): N 113.942 113.942 112.182 1.760 RESID 68 (N): HA 5.015 5.015 5.015 0.000 RESID 68 (N): C 176.626 176.626 176.529 0.097 RESID 68 (N): CA 53.768 53.768 51.811 1.957 RESID 68 (N): CB 41.948 41.948 39.582 2.366 RESID 68 (N): H 7.448 7.448 7.728 -0.280 RESID 69 (K): N 124.584 124.584 121.064 3.520 RESID 69 (K): HA 3.794 3.794 3.895 -0.101 RESID 69 (K): C 173.330 173.330 174.849 -1.519 RESID 69 (K): CA 61.225 61.225 57.480 3.745 RESID 69 (K): H 7.592 7.592 8.684 -1.092 RESID 70 (E): N 118.408 118.408 117.434 0.974 RESID 70 (E): HA 4.005 4.005 4.828 -0.823 RESID 70 (E): C 174.588 174.588 173.740 0.848 RESID 70 (E): CA 58.695 58.695 52.879 5.816 RESID 70 (E): CB 28.928 28.928 30.510 -1.582 RESID 70 (E): H 8.478 8.478 7.851 0.627 RESID 71 (K): HA 3.847 3.847 4.370 -0.523 RESID 71 (K): C 173.420 173.420 175.438 -2.018 RESID 71 (K): CA 58.718 58.718 55.626 3.092 RESID 71 (K): CB 32.964 32.964 33.832 -0.868 RESID 72 (Y): N 112.358 112.358 122.882 -10.524 RESID 72 (Y): HA 4.790 4.790 4.349 0.441 RESID 72 (Y): C 174.442 174.442 176.301 -1.859 RESID 72 (Y): CA 55.287 55.287 59.257 -3.970 RESID 72 (Y): CB 37.244 37.244 38.741 -1.497 RESID 72 (Y): H 7.341 7.341 8.350 -1.009 RESID 73 (G): N 110.612 110.612 107.600 3.012 RESID 73 (G): C 177.982 177.982 173.084 4.898 RESID 73 (G): CA 46.623 46.623 44.639 1.984 RESID 73 (G): H 8.076 8.076 8.090 -0.014 RESID 74 (K): N 121.009 121.009 120.121 0.888 RESID 74 (K): CA 53.465 53.465 54.000 -0.535 RESID 74 (K): CB 32.440 32.440 33.293 -0.853 RESID 74 (K): H 7.411 7.411 7.915 -0.504 RESID 75 (P): HA 4.452 4.452 4.379 0.073 RESID 75 (P): C 174.959 174.959 178.003 -3.044 RESID 75 (P): CA 62.861 62.861 64.452 -1.591 RESID 75 (P): CB 32.407 32.407 32.115 0.292 RESID 76 (N): N 121.045 121.045 122.023 -0.978 RESID 76 (N): HA 4.445 4.445 4.503 -0.058 RESID 76 (N): C 174.145 174.145 174.687 -0.542 RESID 76 (N): CA 55.701 55.701 52.966 2.735 RESID 76 (N): H 8.474 8.474 8.971 -0.497 RESID 77 (K): N 111.466 111.466 120.797 -9.331 RESID 77 (K): HA 4.369 4.369 4.186 0.183 RESID 77 (K): C 173.881 173.881 176.199 -2.318 RESID 77 (K): CA 55.995 55.995 56.429 -0.434 RESID 77 (K): CB 32.538 32.538 32.298 0.240 RESID 77 (K): H 8.543 8.543 7.957 0.586 RESID 78 (R): N 122.233 122.233 121.008 1.225 RESID 78 (R): HA 4.286 4.286 4.006 0.280 RESID 78 (R): C 173.652 173.652 174.887 -1.235 RESID 78 (R): CA 55.780 55.780 57.544 -1.764 RESID 78 (R): CB 29.554 29.554 29.302 0.252 RESID 78 (R): H 8.864 8.864 8.657 0.207 RESID 79 (K): N 128.197 128.197 119.519 8.678 RESID 79 (K): HA 4.221 4.221 4.468 -0.247 RESID 79 (K): C 174.336 174.336 175.427 -1.091 RESID 79 (K): CA 58.986 58.986 55.963 3.023 RESID 79 (K): CB 32.072 32.072 33.222 -1.150 RESID 79 (K): H 8.927 8.927 7.832 1.095 RESID 80 (G): N 114.730 114.730 110.580 4.150 RESID 80 (G): C 176.536 176.536 174.478 2.058 RESID 80 (G): CA 45.992 45.992 45.262 0.730 RESID 80 (G): H 8.943 8.943 8.411 0.532 RESID 81 (F): N 123.770 123.770 118.410 5.360 RESID 81 (F): HA 3.336 3.336 4.393 -1.057 RESID 81 (F): C 174.037 174.037 176.396 -2.359 RESID 81 (F): CA 63.094 63.094 59.331 3.763 RESID 81 (F): CB 39.823 39.823 38.836 0.987 RESID 81 (F): H 8.281 8.281 7.889 0.392 RESID 82 (N): N 119.812 119.812 117.944 1.868 RESID 82 (N): HA 4.458 4.458 4.429 0.029 RESID 82 (N): C 171.290 171.290 176.880 -5.590 RESID 82 (N): CA 56.060 56.060 56.290 -0.230 RESID 82 (N): CB 36.390 36.390 38.444 -2.054 RESID 82 (N): H 9.145 9.145 8.394 0.751 RESID 83 (E): N 124.411 124.411 118.345 6.066 RESID 83 (E): HA 4.186 4.186 4.100 0.086 RESID 83 (E): C 172.222 172.222 178.600 -6.378 RESID 83 (E): CA 60.922 60.922 59.468 1.454 RESID 83 (E): CB 28.132 28.132 29.331 -1.199 RESID 83 (E): H 9.560 9.560 8.470 1.090 RESID 84 (G): N 111.388 111.388 106.666 4.722 RESID 84 (G): C 176.445 176.445 174.076 2.369 RESID 84 (G): CA 46.727 46.727 46.580 0.147 RESID 84 (G): H 8.364 8.364 7.328 1.036 RESID 85 (L): N 121.153 121.153 120.145 1.008 RESID 85 (L): HA 4.236 4.236 4.235 0.001 RESID 85 (L): C 172.285 172.285 178.187 -5.902 RESID 85 (L): CA 56.795 56.795 56.630 0.165 RESID 85 (L): CB 41.113 41.113 42.703 -1.590 RESID 85 (L): H 8.294 8.294 7.259 1.035 RESID 86 (W): N 118.898 118.898 119.207 -0.309 RESID 86 (W): HA 4.161 4.161 4.266 -0.105 RESID 86 (W): C 171.741 171.741 176.321 -4.580 RESID 86 (W): CA 62.153 62.153 58.458 3.695 RESID 86 (W): CB 28.424 28.424 29.607 -1.183 RESID 86 (W): H 7.783 7.783 7.662 0.121 RESID 87 (E): N 120.718 120.718 119.295 1.423 RESID 87 (E): HA 3.416 3.416 4.719 -1.303 RESID 87 (E): C 172.957 172.957 175.016 -2.059 RESID 87 (E): CA 60.122 60.122 53.256 6.866 RESID 87 (E): CB 31.021 31.021 30.348 0.673 RESID 87 (E): H 8.779 8.779 7.534 1.245 RESID 88 (I): HA 2.478 2.478 4.287 -1.809 RESID 88 (I): C 177.873 177.873 177.366 0.507 RESID 88 (I): CA 65.248 65.248 62.382 2.866 RESID 88 (I): CB 37.327 37.327 38.522 -1.195 RESID 89 (D): N 114.411 114.411 119.742 -5.331 RESID 89 (D): HA 4.589 4.589 4.531 0.058 RESID 89 (D): C 174.207 174.207 177.819 -3.612 RESID 89 (D): CA 54.740 54.740 56.287 -1.547 RESID 89 (D): CB 42.473 42.473 40.099 2.374 RESID 89 (D): H 5.911 5.911 7.971 -2.060 RESID 90 (N): N 114.358 114.358 113.965 0.393 RESID 90 (N): HA 4.420 4.420 4.428 -0.008 RESID 90 (N): C 176.991 176.991 177.091 -0.100 RESID 90 (N): CA 54.855 54.855 56.931 -2.076 RESID 90 (N): CB 40.582 40.582 38.004 2.578 RESID 90 (N): H 7.480 7.480 7.861 -0.381 RESID 91 (N): N 119.185 119.185 115.713 3.472 RESID 91 (N): HA 5.006 5.006 5.026 -0.020 RESID 91 (N): CA 51.624 51.624 54.376 -2.752 RESID 91 (N): CB 38.752 38.752 38.729 0.023 RESID 91 (N): H 9.238 9.238 7.876 1.362 RESID 92 (P): HA 4.296 4.296 4.319 -0.023 RESID 92 (P): C 173.690 173.690 175.742 -2.052 RESID 92 (P): CA 64.714 64.714 64.154 0.560 RESID 92 (P): CB 31.781 31.781 30.273 1.508 N HA C CA CB H RESID 4 (S): 1.756 -0.139 5.902 -0.224 -1.272 0.600 RESID 5 (M): 3.799 -0.105 -1.780 0.238 -2.216 -0.641 RESID 6 (T): 0.377 -0.548 4.008 2.208 1.032 -0.064 RESID 7 (R): ----- 0.028 0.316 -0.507 -0.185 ----- RESID 8 (D): -3.196 0.359 2.589 -0.736 ----- -0.441 RESID 9 (F): 0.609 -0.332 1.508 0.649 0.584 0.516 RESID 10 (K): -0.809 ----- ----- -2.749 1.274 0.223 RESID 11 (P): ----- -1.058 -0.674 2.459 -3.502 ----- RESID 12 (G): 3.923 ----- 4.337 2.595 ----- 0.657 RESID 13 (D): -6.122 -0.146 1.953 3.715 -2.168 -0.117 RESID 14 (L): -5.301 0.350 -2.684 0.804 -0.984 0.902 RESID 15 (I): -6.679 1.117 -0.472 -0.493 4.447 0.342 RESID 16 (F): -10.353 1.028 0.141 -0.433 5.288 0.726 RESID 17 (A): -2.618 1.549 -2.476 -1.593 ----- 1.266 RESID 18 (K): 6.201 -0.004 4.023 1.706 2.894 2.007 RESID 19 (M): ----- 0.063 0.918 -0.791 2.177 ----- RESID 20 (K): 6.425 ----- ----- 2.911 -1.140 0.685 RESID 21 (G): ----- ----- 4.161 2.799 ----- ----- RESID 22 (Y): ----- -0.109 ----- -2.163 3.384 ----- RESID 23 (P): ----- -0.146 -0.644 0.807 -3.778 ----- RESID 24 (H): 4.769 -1.630 1.671 6.708 -2.113 -0.291 RESID 25 (W): 5.943 -1.511 ----- -1.013 2.762 0.519 RESID 26 (P): ----- -0.324 0.107 1.077 -2.246 ----- RESID 27 (A): 6.725 0.567 0.157 1.198 2.592 1.211 RESID 28 (R): -4.794 1.127 0.790 -2.844 5.382 0.433 RESID 29 (V): ----- -0.085 1.397 0.996 -1.509 ----- RESID 30 (D): 14.960 0.548 -0.992 -0.922 1.542 0.509 RESID 31 (E): -7.502 0.458 -0.553 -1.531 ----- -0.904 RESID 32 (V): 4.898 0.429 ----- -2.576 1.896 0.699 RESID 33 (P): ----- 0.255 -2.497 -1.037 0.581 ----- RESID 34 (D): -0.510 -0.235 1.959 0.474 -0.537 0.767 RESID 35 (G): ----- ----- 4.091 1.606 ----- ----- RESID 36 (A): ----- 0.164 ----- 0.366 0.115 ----- RESID 37 (V): -1.464 -0.164 0.390 -1.464 -0.221 -0.499 RESID 38 (K): 5.254 ----- -0.833 -2.617 -2.590 -0.104 RESID 40 (P): ----- -0.917 0.285 2.700 0.252 ----- RESID 41 (T): ----- -0.437 3.584 1.544 0.190 ----- RESID 42 (N): -3.084 -0.670 2.460 5.958 -0.495 0.041 RESID 43 (K): -12.882 0.074 1.426 -0.017 3.683 -0.981 RESID 44 (L): -7.855 0.745 ----- -3.442 2.353 0.524 RESID 45 (P): ----- -0.171 -1.689 -3.183 -1.818 ----- RESID 46 (I): 1.604 0.553 0.066 -5.785 ----- -0.170 RESID 47 (F): 9.311 0.554 1.613 -2.324 1.426 1.241 RESID 48 (F): 6.033 0.356 2.315 -3.139 1.415 0.518 RESID 49 (F): 4.874 0.162 -0.377 1.730 0.015 1.217 RESID 50 (G): 5.832 ----- 2.332 2.495 ----- 2.257 RESID 51 (T): -10.006 -0.683 3.747 1.484 -4.024 -0.757 RESID 52 (H): -4.065 -1.719 2.527 0.445 -4.015 -0.713 RESID 53 (E): -5.548 -0.465 0.548 0.207 -1.808 -1.611 RESID 54 (T): -5.342 1.262 2.997 -1.482 ----- -0.666 RESID 55 (A): ----- 0.197 -1.631 -2.176 4.101 ----- RESID 56 (F): 2.647 1.062 0.796 -3.058 2.115 0.316 RESID 57 (L): 3.322 0.240 0.552 -1.659 2.335 0.991 RESID 58 (G): 1.050 ----- ----- -0.589 ----- 1.966 RESID 59 (P): ----- -0.873 -0.906 4.309 -3.905 ----- RESID 60 (K): ----- -0.371 -1.755 1.794 -1.135 ----- RESID 61 (D): -7.203 0.640 1.367 -0.842 4.057 -1.157 RESID 62 (I): -6.087 1.497 0.819 -3.679 3.523 -0.870 RESID 63 (F): 0.284 0.959 ----- -5.201 3.210 1.144 RESID 64 (P): ----- 0.413 -4.648 0.414 -0.008 ----- RESID 65 (Y): 2.419 0.220 -3.580 0.373 0.767 0.518 RESID 66 (S): 2.556 -0.846 -1.693 3.462 -0.789 1.306 RESID 67 (E): -0.645 0.049 -2.538 0.374 -0.804 0.951 RESID 68 (N): 1.760 0.000 0.097 1.957 2.366 -0.280 RESID 69 (K): 3.520 -0.101 -1.519 3.745 ----- -1.092 RESID 70 (E): 0.974 -0.823 0.848 5.816 -1.582 0.627 RESID 71 (K): ----- -0.523 -2.018 3.092 -0.868 ----- RESID 72 (Y): -10.524 0.441 -1.859 -3.970 -1.497 -1.009 RESID 73 (G): 3.012 ----- 4.898 1.984 ----- -0.014 RESID 74 (K): 0.888 ----- ----- -0.535 -0.853 -0.504 RESID 75 (P): ----- 0.073 -3.044 -1.591 0.292 ----- RESID 76 (N): -0.978 -0.058 -0.542 2.735 ----- -0.497 RESID 77 (K): -9.331 0.183 -2.318 -0.434 0.240 0.586 RESID 78 (R): 1.225 0.280 -1.235 -1.764 0.252 0.207 RESID 79 (K): 8.678 -0.247 -1.091 3.023 -1.150 1.095 RESID 80 (G): 4.150 ----- 2.058 0.730 ----- 0.532 RESID 81 (F): 5.360 -1.057 -2.359 3.763 0.987 0.392 RESID 82 (N): 1.868 0.029 -5.590 -0.230 -2.054 0.751 RESID 83 (E): 6.066 0.086 -6.378 1.454 -1.199 1.090 RESID 84 (G): 4.722 ----- 2.369 0.147 ----- 1.036 RESID 85 (L): 1.008 0.001 -5.902 0.165 -1.590 1.035 RESID 86 (W): -0.309 -0.105 -4.580 3.695 -1.183 0.121 RESID 87 (E): 1.423 -1.303 -2.059 6.866 0.673 1.245 RESID 88 (I): ----- -1.809 0.507 2.866 -1.195 ----- RESID 89 (D): -5.331 0.058 -3.612 -1.547 2.374 -2.060 RESID 90 (N): 0.393 -0.008 -0.100 -2.076 2.578 -0.381 RESID 91 (N): 3.472 -0.020 ----- -2.752 0.023 1.362 RESID 92 (P): ----- -0.023 -2.052 0.560 1.508 ----- DATA CS_STAT_INFO N RMS: 5.478 ppm Count: 66 Average Difference: -0.236 +/- 5.515 ppm DATA CS_STAT_INFO HA RMS: 0.688 ppm Count: 94 Average Difference: 0.039 +/- 0.691 ppm DATA CS_STAT_INFO C RMS: 2.594 ppm Count: 78 Average Difference: -0.054 +/- 2.611 ppm DATA CS_STAT_INFO CA RMS: 2.547 ppm Count: 89 Average Difference: -0.326 +/- 2.540 ppm DATA CS_STAT_INFO CB RMS: 2.254 ppm Count: 73 Average Difference: -0.277 +/- 2.252 ppm DATA CS_STAT_INFO HN RMS: 0.918 ppm Count: 66 Average Difference: -0.293 +/- 0.877 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.419 4.669 RESID 3 (G): CA 45.330 45.330 45.829 -0.499 RESID 4 (S): N 115.847 115.847 111.093 4.754 RESID 4 (S): HA 4.480 4.480 4.640 -0.160 RESID 4 (S): C 177.991 177.991 172.388 5.603 RESID 4 (S): CA 58.742 58.742 58.025 0.717 RESID 4 (S): CB 63.820 63.820 64.492 -0.672 RESID 4 (S): H 8.207 8.207 7.689 0.518 RESID 5 (M): N 125.867 125.867 121.405 4.462 RESID 5 (M): HA 4.580 4.580 4.600 -0.020 RESID 5 (M): C 174.825 174.825 176.288 -1.463 RESID 5 (M): CA 54.733 54.733 54.784 -0.051 RESID 5 (M): CB 33.527 33.527 34.067 -0.540 RESID 5 (M): H 8.148 8.148 8.668 -0.520 RESID 6 (T): N 115.828 115.828 115.340 0.488 RESID 6 (T): HA 3.903 3.903 4.500 -0.597 RESID 6 (T): C 176.930 176.930 172.793 4.137 RESID 6 (T): CA 63.034 63.034 60.852 2.182 RESID 6 (T): CB 69.308 69.308 68.607 0.701 RESID 6 (T): H 8.408 8.408 8.506 -0.098 RESID 7 (R): HA 4.276 4.276 4.261 0.015 RESID 7 (R): C 176.546 176.546 176.516 0.030 RESID 7 (R): CA 55.813 55.813 56.139 -0.326 RESID 7 (R): CB 30.556 30.556 30.633 -0.077 RESID 8 (D): N 121.762 121.762 124.280 -2.518 RESID 8 (D): HA 4.537 4.537 4.192 0.345 RESID 8 (D): C 177.750 177.750 174.659 3.091 RESID 8 (D): CA 54.117 54.117 54.583 -0.466 RESID 8 (D): H 8.066 8.066 8.444 -0.378 RESID 9 (F): N 119.991 119.991 119.047 0.944 RESID 9 (F): HA 4.734 4.734 5.067 -0.333 RESID 9 (F): C 176.838 176.838 174.935 1.903 RESID 9 (F): CA 58.303 58.303 57.314 0.989 RESID 9 (F): CB 41.594 41.594 40.858 0.737 RESID 9 (F): H 8.103 8.103 7.593 0.510 RESID 10 (K): N 122.957 122.957 125.810 -2.853 RESID 10 (K): CA 53.167 53.167 56.677 -3.510 RESID 10 (K): CB 33.495 33.495 32.204 1.291 RESID 10 (K): H 9.087 9.087 8.680 0.407 RESID 11 (P): HA 3.903 3.903 4.886 -0.983 RESID 11 (P): C 173.988 173.988 175.043 -1.055 RESID 11 (P): CA 63.874 63.874 60.035 3.839 RESID 11 (P): CB 31.623 31.623 34.380 -2.757 RESID 12 (G): N 115.413 115.413 110.345 5.068 RESID 12 (G): C 176.966 176.966 172.554 4.412 RESID 12 (G): CA 44.651 44.651 42.218 2.433 RESID 12 (G): H 9.667 9.667 8.829 0.838 RESID 13 (D): N 122.208 122.208 128.027 -5.819 RESID 13 (D): HA 4.601 4.601 4.704 -0.103 RESID 13 (D): C 176.244 176.244 174.605 1.639 RESID 13 (D): CA 55.870 55.870 52.015 3.855 RESID 13 (D): CB 40.794 40.794 42.931 -2.137 RESID 13 (D): H 8.303 8.303 8.379 -0.076 RESID 14 (L): N 121.306 121.306 125.818 -4.512 RESID 14 (L): HA 4.982 4.982 4.683 0.299 RESID 14 (L): C 173.461 173.461 175.854 -2.393 RESID 14 (L): CA 54.516 54.516 53.480 1.036 RESID 14 (L): CB 40.999 40.999 42.283 -1.284 RESID 14 (L): H 8.618 8.618 8.073 0.545 RESID 15 (I): N 118.806 118.806 125.316 -6.510 RESID 15 (I): HA 5.356 5.356 4.290 1.066 RESID 15 (I): C 175.982 175.982 175.792 0.190 RESID 15 (I): CA 60.481 60.481 60.370 0.111 RESID 15 (I): CB 44.142 44.142 39.656 4.487 RESID 15 (I): H 8.864 8.864 8.659 0.205 RESID 16 (F): N 112.472 112.472 125.842 -13.370 RESID 16 (F): HA 5.306 5.306 4.273 1.033 RESID 16 (F): C 176.239 176.239 176.429 -0.190 RESID 16 (F): CA 58.603 58.603 59.826 -1.223 RESID 16 (F): CB 43.305 43.305 38.443 4.862 RESID 16 (F): H 9.411 9.411 8.839 0.572 RESID 17 (A): N 123.889 123.889 125.742 -1.853 RESID 17 (A): HA 5.348 5.348 3.689 1.659 RESID 17 (A): C 174.426 174.426 176.651 -2.225 RESID 17 (A): CA 50.062 50.062 51.701 -1.639 RESID 17 (A): H 9.658 9.658 8.474 1.184 RESID 18 (K): N 127.760 127.760 122.361 5.399 RESID 18 (K): HA 4.697 4.697 4.658 0.039 RESID 18 (K): C 178.554 178.554 174.836 3.718 RESID 18 (K): CA 53.893 53.893 52.426 1.467 RESID 18 (K): CB 35.291 35.291 32.372 2.919 RESID 18 (K): H 9.421 9.421 7.468 1.953 RESID 19 (M): HA 4.656 4.656 4.589 0.067 RESID 19 (M): C 175.741 175.741 174.734 1.007 RESID 19 (M): CA 53.916 53.916 54.879 -0.963 RESID 19 (M): CB 35.799 35.799 33.435 2.364 RESID 20 (K): N 124.062 124.062 118.594 5.468 RESID 20 (K): CA 58.585 58.585 56.164 2.421 RESID 20 (K): CB 31.978 31.978 32.415 -0.437 RESID 20 (K): H 8.645 8.645 8.185 0.460 RESID 21 (G): C 176.205 176.205 172.060 4.145 RESID 21 (G): CA 45.142 45.142 42.762 2.380 RESID 22 (Y): HA 4.573 4.573 4.764 -0.191 RESID 22 (Y): CA 55.748 55.748 57.793 -2.045 RESID 22 (Y): CB 41.331 41.331 37.849 3.482 RESID 23 (P): HA 4.759 4.759 4.809 -0.050 RESID 23 (P): C 174.587 174.587 175.036 -0.449 RESID 23 (P): CA 62.072 62.072 61.081 0.991 RESID 23 (P): CB 31.077 31.077 35.014 -3.938 RESID 24 (H): N 119.190 119.190 114.704 4.486 RESID 24 (H): HA 3.983 3.983 5.179 -1.196 RESID 24 (H): C 175.555 175.555 173.910 1.645 RESID 24 (H): CA 60.973 60.973 54.224 6.749 RESID 24 (H): CB 30.689 30.689 32.516 -1.827 RESID 24 (H): H 8.158 8.158 8.370 -0.212 RESID 25 (W): N 127.435 127.435 122.453 4.982 RESID 25 (W): HA 3.760 3.760 5.330 -1.570 RESID 25 (W): CA 55.890 55.890 57.175 -1.285 RESID 25 (W): CB 32.879 32.879 30.351 2.528 RESID 25 (W): H 9.211 9.211 8.437 0.774 RESID 26 (P): HA 4.217 4.217 4.588 -0.371 RESID 26 (P): C 176.279 176.279 176.068 0.211 RESID 26 (P): CA 63.140 63.140 61.920 1.220 RESID 26 (P): CB 32.171 32.171 34.297 -2.126 RESID 27 (A): N 130.162 130.162 126.322 3.840 RESID 27 (A): HA 4.981 4.981 4.312 0.669 RESID 27 (A): C 177.227 177.227 177.366 -0.139 RESID 27 (A): CA 52.574 52.574 51.782 0.792 RESID 27 (A): CB 23.239 23.239 20.146 3.092 RESID 27 (A): H 9.394 9.394 8.303 1.091 RESID 28 (R): N 117.381 117.381 122.304 -4.923 RESID 28 (R): HA 5.421 5.421 4.335 1.086 RESID 28 (R): C 176.465 176.465 175.151 1.314 RESID 28 (R): CA 53.662 53.662 54.796 -1.134 RESID 28 (R): CB 35.058 35.058 31.085 3.973 RESID 28 (R): H 8.806 8.806 8.515 0.291 RESID 29 (V): HA 4.109 4.109 4.309 -0.200 RESID 29 (V): C 175.996 175.996 174.898 1.098 RESID 29 (V): CA 62.810 62.810 61.546 1.264 RESID 29 (V): CB 31.108 31.108 32.564 -1.456 RESID 30 (D): N 133.830 133.830 119.132 14.698 RESID 30 (D): HA 5.198 5.198 4.587 0.611 RESID 30 (D): C 176.207 176.207 177.536 -1.329 RESID 30 (D): CA 53.007 53.007 55.224 -2.217 RESID 30 (D): CB 44.130 44.130 41.636 2.494 RESID 30 (D): H 8.892 8.892 8.502 0.390 RESID 31 (E): N 115.905 115.905 120.427 -4.522 RESID 31 (E): HA 4.409 4.409 3.950 0.459 RESID 31 (E): C 175.192 175.192 176.111 -0.919 RESID 31 (E): CA 55.389 55.389 56.736 -1.347 RESID 31 (E): H 7.966 7.966 8.909 -0.943 RESID 32 (V): N 122.794 122.794 117.222 5.572 RESID 32 (V): HA 4.303 4.303 3.717 0.586 RESID 32 (V): CA 60.408 60.408 62.782 -2.373 RESID 32 (V): CB 32.333 32.333 30.297 2.036 RESID 32 (V): H 8.702 8.702 7.842 0.860 RESID 33 (P): HA 4.572 4.572 4.202 0.370 RESID 33 (P): C 175.366 175.366 177.234 -1.868 RESID 33 (P): CA 63.702 63.702 65.168 -1.466 RESID 33 (P): CB 32.736 32.736 31.975 0.761 RESID 34 (D): N 119.187 119.187 117.854 1.333 RESID 34 (D): HA 4.679 4.679 4.908 -0.229 RESID 34 (D): C 175.713 175.713 173.904 1.809 RESID 34 (D): CA 53.013 53.013 52.262 0.751 RESID 34 (D): CB 40.850 40.850 41.295 -0.445 RESID 34 (D): H 8.686 8.686 7.964 0.722 RESID 35 (G): C 177.458 177.458 172.895 4.563 RESID 35 (G): CA 45.507 45.507 43.698 1.809 RESID 36 (A): HA 4.404 4.404 4.391 0.013 RESID 36 (A): CA 52.010 52.010 51.969 0.041 RESID 36 (A): CB 19.909 19.909 19.481 0.428 RESID 37 (V): N 119.594 119.594 121.941 -2.347 RESID 37 (V): HA 3.932 3.932 4.095 -0.163 RESID 37 (V): C 175.966 175.966 176.135 -0.169 RESID 37 (V): CA 62.810 62.810 63.744 -0.934 RESID 37 (V): CB 32.267 32.267 32.533 -0.266 RESID 37 (V): H 8.037 8.037 8.650 -0.613 RESID 38 (K): N 125.676 125.676 120.246 5.430 RESID 38 (K): C 173.865 173.865 174.498 -0.633 RESID 38 (K): CA 54.278 54.278 56.660 -2.382 RESID 38 (K): CB 31.740 31.740 33.834 -2.094 RESID 38 (K): H 8.292 8.292 8.502 -0.210 RESID 40 (P): HA 4.387 4.387 5.238 -0.851 RESID 40 (P): C 175.535 175.535 175.175 0.360 RESID 40 (P): CA 62.330 62.330 59.587 2.743 RESID 40 (P): CB 32.086 32.086 31.787 0.299 RESID 41 (T): HA 4.027 4.027 4.620 -0.593 RESID 41 (T): C 176.795 176.795 173.158 3.637 RESID 41 (T): CA 63.693 63.693 62.440 1.254 RESID 41 (T): CB 69.370 69.370 68.787 0.584 RESID 42 (N): N 118.513 118.513 122.342 -3.829 RESID 42 (N): HA 4.530 4.530 5.309 -0.779 RESID 42 (N): C 177.230 177.230 175.036 2.194 RESID 42 (N): CA 56.373 56.373 50.379 5.994 RESID 42 (N): CB 37.618 37.618 37.959 -0.341 RESID 42 (N): H 8.752 8.752 8.654 0.098 RESID 43 (K): N 115.898 115.898 129.083 -13.185 RESID 43 (K): HA 4.710 4.710 4.788 -0.078 RESID 43 (K): C 177.032 177.032 175.922 1.110 RESID 43 (K): CA 54.957 54.957 55.074 -0.117 RESID 43 (K): CB 36.600 36.600 33.360 3.240 RESID 43 (K): H 7.723 7.723 8.641 -0.918 RESID 44 (L): N 121.006 121.006 128.922 -7.916 RESID 44 (L): HA 5.000 5.000 4.343 0.657 RESID 44 (L): CA 51.842 51.842 55.527 -3.685 RESID 44 (L): CB 44.418 44.418 42.022 2.396 RESID 44 (L): H 9.063 9.063 8.631 0.432 RESID 45 (P): HA 4.392 4.392 4.523 -0.131 RESID 45 (P): C 177.051 177.051 178.763 -1.712 RESID 45 (P): CA 62.000 62.000 64.687 -2.687 RESID 45 (P): CB 30.737 30.737 32.800 -2.063 RESID 46 (I): N 125.996 125.996 124.761 1.235 RESID 46 (I): HA 4.564 4.564 3.911 0.653 RESID 46 (I): C 176.985 176.985 176.644 0.341 RESID 46 (I): CA 57.051 57.051 62.918 -5.867 RESID 46 (I): H 8.908 8.908 8.554 0.354 RESID 47 (F): N 128.276 128.276 118.809 9.467 RESID 47 (F): HA 4.827 4.827 4.252 0.575 RESID 47 (F): C 177.835 177.835 176.238 1.597 RESID 47 (F): CA 56.099 56.099 58.531 -2.432 RESID 47 (F): CB 41.217 41.217 39.839 1.378 RESID 47 (F): H 8.739 8.739 7.477 1.262 RESID 48 (F): N 125.953 125.953 119.011 6.942 RESID 48 (F): HA 4.251 4.251 4.177 0.074 RESID 48 (F): C 175.869 175.869 174.253 1.616 RESID 48 (F): CA 56.744 56.744 59.853 -3.109 RESID 48 (F): CB 38.835 38.835 37.794 1.040 RESID 48 (F): H 8.545 8.545 7.981 0.564 RESID 49 (F): N 122.197 122.197 118.283 3.914 RESID 49 (F): HA 4.400 4.400 4.473 -0.073 RESID 49 (F): C 174.016 174.016 174.618 -0.602 RESID 49 (F): CA 59.916 59.916 56.515 3.401 RESID 49 (F): CB 39.799 39.799 39.876 -0.077 RESID 49 (F): H 8.619 8.619 7.605 1.014 RESID 50 (G): N 114.083 114.083 107.640 6.443 RESID 50 (G): C 175.636 175.636 173.387 2.249 RESID 50 (G): CA 46.718 46.718 43.911 2.807 RESID 50 (G): H 10.329 10.329 8.032 2.297 RESID 51 (T): N 111.210 111.210 119.964 -8.754 RESID 51 (T): HA 3.980 3.980 4.600 -0.620 RESID 51 (T): C 175.588 175.588 172.048 3.540 RESID 51 (T): CA 62.223 62.223 61.515 0.708 RESID 51 (T): CB 68.346 68.346 72.103 -3.757 RESID 51 (T): H 7.882 7.882 8.606 -0.724 RESID 52 (H): N 115.544 115.544 121.001 -5.457 RESID 52 (H): HA 3.712 3.712 5.334 -1.622 RESID 52 (H): C 177.717 177.717 174.821 2.896 RESID 52 (H): CA 54.860 54.860 54.581 0.279 RESID 52 (H): CB 26.388 26.388 30.221 -3.833 RESID 52 (H): H 7.791 7.791 8.594 -0.803 RESID 53 (E): N 117.517 117.517 122.100 -4.583 RESID 53 (E): HA 4.298 4.298 4.814 -0.516 RESID 53 (E): C 176.958 176.958 176.621 0.337 RESID 53 (E): CA 55.403 55.403 55.279 0.124 RESID 53 (E): CB 31.588 31.588 33.177 -1.589 RESID 53 (E): H 6.795 6.795 8.569 -1.774 RESID 54 (T): N 111.182 111.182 117.031 -5.849 RESID 54 (T): HA 5.648 5.648 4.343 1.305 RESID 54 (T): C 177.234 177.234 174.284 2.950 RESID 54 (T): CA 59.894 59.894 61.399 -1.505 RESID 54 (T): H 8.139 8.139 8.808 -0.669 RESID 55 (A): HA 4.403 4.403 4.287 0.116 RESID 55 (A): C 176.601 176.601 177.884 -1.283 RESID 55 (A): CA 51.079 51.079 53.056 -1.977 RESID 55 (A): CB 23.285 23.285 19.044 4.241 RESID 56 (F): N 118.058 118.058 113.323 4.735 RESID 56 (F): HA 5.678 5.678 4.596 1.082 RESID 56 (F): C 175.962 175.962 174.753 1.209 RESID 56 (F): CA 56.008 56.008 58.518 -2.510 RESID 56 (F): CB 39.995 39.995 37.575 2.420 RESID 56 (F): H 8.523 8.523 8.267 0.256 RESID 57 (L): N 123.344 123.344 120.537 2.807 RESID 57 (L): HA 4.929 4.929 4.686 0.243 RESID 57 (L): C 175.584 175.584 175.063 0.521 RESID 57 (L): CA 53.463 53.463 55.534 -2.071 RESID 57 (L): CB 46.545 46.545 44.729 1.816 RESID 57 (L): H 8.579 8.579 7.699 0.880 RESID 58 (G): N 108.499 108.499 107.499 1.000 RESID 58 (G): CA 43.755 43.755 44.962 -1.207 RESID 58 (G): H 9.318 9.318 7.232 2.086 RESID 59 (P): HA 4.048 4.048 4.879 -0.831 RESID 59 (P): C 173.763 173.763 174.630 -0.867 RESID 59 (P): CA 64.770 64.770 60.502 4.268 RESID 59 (P): CB 31.889 31.889 35.629 -3.740 RESID 60 (K): HA 4.191 4.191 4.528 -0.337 RESID 60 (K): C 174.842 174.842 176.539 -1.697 RESID 60 (K): CA 57.875 57.875 56.043 1.832 RESID 60 (K): CB 31.576 31.576 32.796 -1.220 RESID 61 (D): N 117.768 117.768 124.678 -6.910 RESID 61 (D): HA 4.973 4.973 4.296 0.677 RESID 61 (D): C 178.178 178.178 177.912 0.266 RESID 61 (D): CA 54.687 54.687 55.448 -0.761 RESID 61 (D): CB 43.555 43.555 39.581 3.974 RESID 61 (D): H 7.722 7.722 8.718 -0.996 RESID 62 (I): N 114.244 114.244 122.003 -7.759 RESID 62 (I): HA 4.891 4.891 3.396 1.495 RESID 62 (I): C 178.027 178.027 177.712 0.315 RESID 62 (I): CA 59.994 59.994 64.347 -4.354 RESID 62 (I): CB 40.652 40.652 37.005 3.647 RESID 62 (I): H 6.784 6.784 7.948 -1.164 RESID 63 (F): N 119.819 119.819 119.757 0.062 RESID 63 (F): HA 5.214 5.214 4.218 0.996 RESID 63 (F): CA 54.735 54.735 60.099 -5.364 RESID 63 (F): CB 42.122 42.122 38.913 3.208 RESID 63 (F): H 8.734 8.734 7.627 1.107 RESID 64 (P): HA 4.771 4.771 4.376 0.395 RESID 64 (P): C 174.036 174.036 178.377 -4.341 RESID 64 (P): CA 64.474 64.474 64.121 0.353 RESID 64 (P): CB 32.662 32.662 32.464 0.198 RESID 65 (Y): N 124.335 124.335 121.482 2.853 RESID 65 (Y): HA 4.530 4.530 4.327 0.203 RESID 65 (Y): C 173.944 173.944 177.271 -3.327 RESID 65 (Y): CA 61.205 61.205 61.085 0.120 RESID 65 (Y): CB 38.844 38.844 38.087 0.757 RESID 65 (Y): H 8.359 8.359 7.900 0.459 RESID 66 (S): N 114.836 114.836 112.054 2.782 RESID 66 (S): HA 3.505 3.505 4.364 -0.859 RESID 66 (S): C 173.697 173.697 175.396 -1.699 RESID 66 (S): CA 63.078 63.078 59.663 3.415 RESID 66 (S): CB 62.223 62.223 63.022 -0.799 RESID 66 (S): H 8.974 8.974 7.704 1.270 RESID 67 (E): N 118.013 118.013 118.718 -0.705 RESID 67 (E): HA 4.210 4.210 4.157 0.053 RESID 67 (E): C 174.961 174.961 177.496 -2.535 RESID 67 (E): CA 58.330 58.330 57.936 0.394 RESID 67 (E): CB 30.205 30.205 30.967 -0.762 RESID 67 (E): H 8.817 8.817 7.860 0.957 RESID 68 (N): N 113.942 113.942 112.230 1.712 RESID 68 (N): HA 5.015 5.015 5.024 -0.009 RESID 68 (N): C 176.626 176.626 176.524 0.102 RESID 68 (N): CA 53.768 53.768 51.758 2.010 RESID 68 (N): CB 41.948 41.948 39.600 2.348 RESID 68 (N): H 7.448 7.448 7.716 -0.268 RESID 69 (K): N 124.584 124.584 121.158 3.426 RESID 69 (K): HA 3.794 3.794 3.959 -0.165 RESID 69 (K): C 173.330 173.330 175.291 -1.961 RESID 69 (K): CA 61.225 61.225 57.127 4.098 RESID 69 (K): H 7.592 7.592 8.509 -0.917 RESID 70 (E): N 118.408 118.408 117.679 0.729 RESID 70 (E): HA 4.005 4.005 4.762 -0.757 RESID 70 (E): C 174.588 174.588 173.378 1.210 RESID 70 (E): CA 58.695 58.695 53.098 5.597 RESID 70 (E): CB 28.928 28.928 31.120 -2.192 RESID 70 (E): H 8.478 8.478 8.221 0.257 RESID 71 (K): HA 3.847 3.847 4.417 -0.570 RESID 71 (K): C 173.420 173.420 175.537 -2.117 RESID 71 (K): CA 58.718 58.718 55.561 3.157 RESID 71 (K): CB 32.964 32.964 33.995 -1.031 RESID 72 (Y): N 112.358 112.358 122.127 -9.769 RESID 72 (Y): HA 4.790 4.790 4.301 0.489 RESID 72 (Y): C 174.442 174.442 175.506 -1.064 RESID 72 (Y): CA 55.287 55.287 59.303 -4.016 RESID 72 (Y): CB 37.244 37.244 39.068 -1.824 RESID 72 (Y): H 7.341 7.341 8.417 -1.076 RESID 73 (G): N 110.612 110.612 108.581 2.031 RESID 73 (G): C 177.982 177.982 173.577 4.405 RESID 73 (G): CA 46.623 46.623 44.477 2.146 RESID 73 (G): H 8.076 8.076 8.337 -0.261 RESID 74 (K): N 121.009 121.009 119.971 1.038 RESID 74 (K): CA 53.465 53.465 54.026 -0.561 RESID 74 (K): CB 32.440 32.440 33.228 -0.789 RESID 74 (K): H 7.411 7.411 7.887 -0.476 RESID 75 (P): HA 4.452 4.452 4.346 0.106 RESID 75 (P): C 174.959 174.959 178.214 -3.255 RESID 75 (P): CA 62.861 62.861 64.417 -1.556 RESID 75 (P): CB 32.407 32.407 32.041 0.366 RESID 76 (N): N 121.045 121.045 121.445 -0.400 RESID 76 (N): HA 4.445 4.445 4.456 -0.011 RESID 76 (N): C 174.145 174.145 174.637 -0.492 RESID 76 (N): CA 55.701 55.701 52.905 2.796 RESID 76 (N): H 8.474 8.474 8.830 -0.356 RESID 77 (K): N 111.466 111.466 120.532 -9.066 RESID 77 (K): HA 4.369 4.369 4.241 0.128 RESID 77 (K): C 173.881 173.881 176.746 -2.865 RESID 77 (K): CA 55.995 55.995 56.498 -0.503 RESID 77 (K): CB 32.538 32.538 32.381 0.157 RESID 77 (K): H 8.543 8.543 7.990 0.553 RESID 78 (R): N 122.233 122.233 119.781 2.452 RESID 78 (R): HA 4.286 4.286 3.933 0.353 RESID 78 (R): C 173.652 173.652 174.439 -0.787 RESID 78 (R): CA 55.780 55.780 57.116 -1.336 RESID 78 (R): CB 29.554 29.554 29.486 0.068 RESID 78 (R): H 8.864 8.864 8.777 0.087 RESID 79 (K): N 128.197 128.197 119.724 8.473 RESID 79 (K): HA 4.221 4.221 4.472 -0.251 RESID 79 (K): C 174.336 174.336 175.721 -1.385 RESID 79 (K): CA 58.986 58.986 55.922 3.064 RESID 79 (K): CB 32.072 32.072 32.782 -0.710 RESID 79 (K): H 8.927 8.927 8.119 0.808 RESID 80 (G): N 114.730 114.730 110.237 4.493 RESID 80 (G): C 176.536 176.536 175.096 1.440 RESID 80 (G): CA 45.992 45.992 45.642 0.349 RESID 80 (G): H 8.943 8.943 8.497 0.446 RESID 81 (F): N 123.770 123.770 117.491 6.279 RESID 81 (F): HA 3.336 3.336 4.559 -1.223 RESID 81 (F): C 174.037 174.037 176.217 -2.180 RESID 81 (F): CA 63.094 63.094 59.716 3.378 RESID 81 (F): CB 39.823 39.823 38.931 0.892 RESID 81 (F): H 8.281 8.281 8.052 0.229 RESID 82 (N): N 119.812 119.812 116.468 3.344 RESID 82 (N): HA 4.458 4.458 4.492 -0.034 RESID 82 (N): C 171.290 171.290 176.010 -4.720 RESID 82 (N): CA 56.060 56.060 56.288 -0.228 RESID 82 (N): CB 36.390 36.390 38.546 -2.156 RESID 82 (N): H 9.145 9.145 8.596 0.549 RESID 83 (E): N 124.411 124.411 118.353 6.058 RESID 83 (E): HA 4.186 4.186 4.085 0.101 RESID 83 (E): C 172.222 172.222 178.613 -6.391 RESID 83 (E): CA 60.922 60.922 59.391 1.531 RESID 83 (E): CB 28.132 28.132 29.579 -1.447 RESID 83 (E): H 9.560 9.560 8.036 1.524 RESID 84 (G): N 111.388 111.388 107.429 3.959 RESID 84 (G): C 176.445 176.445 175.055 1.390 RESID 84 (G): CA 46.727 46.727 46.515 0.212 RESID 84 (G): H 8.364 8.364 7.539 0.825 RESID 85 (L): N 121.153 121.153 120.902 0.251 RESID 85 (L): HA 4.236 4.236 4.249 -0.013 RESID 85 (L): C 172.285 172.285 177.638 -5.353 RESID 85 (L): CA 56.795 56.795 57.086 -0.291 RESID 85 (L): CB 41.113 41.113 42.821 -1.708 RESID 85 (L): H 8.294 8.294 7.765 0.529 RESID 86 (W): N 118.898 118.898 117.985 0.913 RESID 86 (W): HA 4.161 4.161 4.356 -0.195 RESID 86 (W): C 171.741 171.741 176.437 -4.696 RESID 86 (W): CA 62.153 62.153 58.490 3.663 RESID 86 (W): CB 28.424 28.424 29.787 -1.363 RESID 86 (W): H 7.783 7.783 7.380 0.403 RESID 87 (E): N 120.718 120.718 119.395 1.323 RESID 87 (E): HA 3.416 3.416 4.712 -1.296 RESID 87 (E): C 172.957 172.957 175.026 -2.069 RESID 87 (E): CA 60.122 60.122 53.121 7.001 RESID 87 (E): CB 31.021 31.021 30.917 0.104 RESID 87 (E): H 8.779 8.779 7.528 1.251 RESID 88 (I): HA 2.478 2.478 4.297 -1.819 RESID 88 (I): C 177.873 177.873 176.948 0.925 RESID 88 (I): CA 65.248 65.248 62.058 3.190 RESID 88 (I): CB 37.327 37.327 38.342 -1.015 RESID 89 (D): N 114.411 114.411 118.614 -4.203 RESID 89 (D): HA 4.589 4.589 4.536 0.053 RESID 89 (D): C 174.207 174.207 177.582 -3.375 RESID 89 (D): CA 54.740 54.740 56.436 -1.696 RESID 89 (D): CB 42.473 42.473 39.856 2.617 RESID 89 (D): H 5.911 5.911 8.246 -2.335 RESID 90 (N): N 114.358 114.358 114.045 0.313 RESID 90 (N): HA 4.420 4.420 4.428 -0.008 RESID 90 (N): C 176.991 176.991 177.127 -0.136 RESID 90 (N): CA 54.855 54.855 56.462 -1.607 RESID 90 (N): CB 40.582 40.582 37.793 2.789 RESID 90 (N): H 7.480 7.480 7.800 -0.320 RESID 91 (N): N 119.185 119.185 114.181 5.004 RESID 91 (N): HA 5.006 5.006 5.018 -0.012 RESID 91 (N): CA 51.624 51.624 53.609 -1.985 RESID 91 (N): CB 38.752 38.752 38.931 -0.179 RESID 91 (N): H 9.238 9.238 7.780 1.458 RESID 92 (P): HA 4.296 4.296 4.255 0.041 RESID 92 (P): C 173.690 173.690 176.963 -3.273 RESID 92 (P): CA 64.714 64.714 64.282 0.432 RESID 92 (P): CB 31.781 31.781 32.236 -0.455 N HA C CA CB H RESID 4 (S): 4.754 -0.160 5.603 0.717 -0.672 0.518 RESID 5 (M): 4.462 -0.020 -1.463 -0.051 -0.540 -0.520 RESID 6 (T): 0.488 -0.597 4.137 2.182 0.701 -0.098 RESID 7 (R): ----- 0.015 0.030 -0.326 -0.077 ----- RESID 8 (D): -2.518 0.345 3.091 -0.466 ----- -0.378 RESID 9 (F): 0.944 -0.333 1.903 0.989 0.737 0.510 RESID 10 (K): -2.853 ----- ----- -3.510 1.291 0.407 RESID 11 (P): ----- -0.983 -1.055 3.839 -2.757 ----- RESID 12 (G): 5.068 ----- 4.412 2.433 ----- 0.838 RESID 13 (D): -5.819 -0.103 1.639 3.855 -2.137 -0.076 RESID 14 (L): -4.512 0.299 -2.393 1.036 -1.284 0.545 RESID 15 (I): -6.510 1.066 0.190 0.111 4.487 0.205 RESID 16 (F): -13.370 1.033 -0.190 -1.223 4.862 0.572 RESID 17 (A): -1.853 1.659 -2.225 -1.639 ----- 1.184 RESID 18 (K): 5.399 0.039 3.718 1.467 2.919 1.953 RESID 19 (M): ----- 0.067 1.007 -0.963 2.364 ----- RESID 20 (K): 5.468 ----- ----- 2.421 -0.437 0.460 RESID 21 (G): ----- ----- 4.145 2.380 ----- ----- RESID 22 (Y): ----- -0.191 ----- -2.045 3.482 ----- RESID 23 (P): ----- -0.050 -0.449 0.991 -3.938 ----- RESID 24 (H): 4.486 -1.196 1.645 6.749 -1.827 -0.212 RESID 25 (W): 4.982 -1.570 ----- -1.285 2.528 0.774 RESID 26 (P): ----- -0.371 0.211 1.220 -2.126 ----- RESID 27 (A): 3.840 0.669 -0.139 0.792 3.092 1.091 RESID 28 (R): -4.923 1.086 1.314 -1.134 3.973 0.291 RESID 29 (V): ----- -0.200 1.098 1.264 -1.456 ----- RESID 30 (D): 14.698 0.611 -1.329 -2.217 2.494 0.390 RESID 31 (E): -4.522 0.459 -0.919 -1.347 ----- -0.943 RESID 32 (V): 5.572 0.586 ----- -2.373 2.036 0.860 RESID 33 (P): ----- 0.370 -1.868 -1.466 0.761 ----- RESID 34 (D): 1.333 -0.229 1.809 0.751 -0.445 0.722 RESID 35 (G): ----- ----- 4.563 1.809 ----- ----- RESID 36 (A): ----- 0.013 ----- 0.041 0.428 ----- RESID 37 (V): -2.347 -0.163 -0.169 -0.934 -0.266 -0.613 RESID 38 (K): 5.430 ----- -0.633 -2.382 -2.094 -0.210 RESID 40 (P): ----- -0.851 0.360 2.743 0.299 ----- RESID 41 (T): ----- -0.593 3.637 1.254 0.584 ----- RESID 42 (N): -3.829 -0.779 2.194 5.994 -0.341 0.098 RESID 43 (K): -13.185 -0.078 1.110 -0.117 3.240 -0.918 RESID 44 (L): -7.916 0.657 ----- -3.685 2.396 0.432 RESID 45 (P): ----- -0.131 -1.712 -2.687 -2.063 ----- RESID 46 (I): 1.235 0.653 0.341 -5.867 ----- 0.354 RESID 47 (F): 9.467 0.575 1.597 -2.432 1.378 1.262 RESID 48 (F): 6.942 0.074 1.616 -3.109 1.040 0.564 RESID 49 (F): 3.914 -0.073 -0.602 3.401 -0.077 1.014 RESID 50 (G): 6.443 ----- 2.249 2.807 ----- 2.297 RESID 51 (T): -8.754 -0.620 3.540 0.708 -3.757 -0.724 RESID 52 (H): -5.457 -1.622 2.896 0.279 -3.833 -0.803 RESID 53 (E): -4.583 -0.516 0.337 0.124 -1.589 -1.774 RESID 54 (T): -5.849 1.305 2.950 -1.505 ----- -0.669 RESID 55 (A): ----- 0.116 -1.283 -1.977 4.241 ----- RESID 56 (F): 4.735 1.082 1.209 -2.510 2.420 0.256 RESID 57 (L): 2.807 0.243 0.521 -2.071 1.816 0.880 RESID 58 (G): 1.000 ----- ----- -1.207 ----- 2.086 RESID 59 (P): ----- -0.831 -0.867 4.268 -3.740 ----- RESID 60 (K): ----- -0.337 -1.697 1.832 -1.220 ----- RESID 61 (D): -6.910 0.677 0.266 -0.761 3.974 -0.996 RESID 62 (I): -7.759 1.495 0.315 -4.354 3.647 -1.164 RESID 63 (F): 0.062 0.996 ----- -5.364 3.208 1.107 RESID 64 (P): ----- 0.395 -4.341 0.353 0.198 ----- RESID 65 (Y): 2.853 0.203 -3.327 0.120 0.757 0.459 RESID 66 (S): 2.782 -0.859 -1.699 3.415 -0.799 1.270 RESID 67 (E): -0.705 0.053 -2.535 0.394 -0.762 0.957 RESID 68 (N): 1.712 -0.009 0.102 2.010 2.348 -0.268 RESID 69 (K): 3.426 -0.165 -1.961 4.098 ----- -0.917 RESID 70 (E): 0.729 -0.757 1.210 5.597 -2.192 0.257 RESID 71 (K): ----- -0.570 -2.117 3.157 -1.031 ----- RESID 72 (Y): -9.769 0.489 -1.064 -4.016 -1.824 -1.076 RESID 73 (G): 2.031 ----- 4.405 2.146 ----- -0.261 RESID 74 (K): 1.038 ----- ----- -0.561 -0.789 -0.476 RESID 75 (P): ----- 0.106 -3.255 -1.556 0.366 ----- RESID 76 (N): -0.400 -0.011 -0.492 2.796 ----- -0.356 RESID 77 (K): -9.066 0.128 -2.865 -0.503 0.157 0.553 RESID 78 (R): 2.452 0.353 -0.787 -1.336 0.068 0.087 RESID 79 (K): 8.473 -0.251 -1.385 3.064 -0.710 0.808 RESID 80 (G): 4.493 ----- 1.440 0.349 ----- 0.446 RESID 81 (F): 6.279 -1.223 -2.180 3.378 0.892 0.229 RESID 82 (N): 3.344 -0.034 -4.720 -0.228 -2.156 0.549 RESID 83 (E): 6.058 0.101 -6.391 1.531 -1.447 1.524 RESID 84 (G): 3.959 ----- 1.390 0.212 ----- 0.825 RESID 85 (L): 0.251 -0.013 -5.353 -0.291 -1.708 0.529 RESID 86 (W): 0.913 -0.195 -4.696 3.663 -1.363 0.403 RESID 87 (E): 1.323 -1.296 -2.069 7.001 0.104 1.251 RESID 88 (I): ----- -1.819 0.925 3.190 -1.015 ----- RESID 89 (D): -4.203 0.053 -3.375 -1.696 2.617 -2.335 RESID 90 (N): 0.313 -0.008 -0.136 -1.607 2.789 -0.320 RESID 91 (N): 5.004 -0.012 ----- -1.985 -0.179 1.458 RESID 92 (P): ----- 0.041 -3.273 0.432 -0.455 ----- DATA CS_STAT_INFO N RMS: 5.531 ppm Count: 66 Average Difference: -0.354 +/- 5.562 ppm DATA CS_STAT_INFO HA RMS: 0.675 ppm Count: 94 Average Difference: 0.026 +/- 0.678 ppm DATA CS_STAT_INFO C RMS: 2.530 ppm Count: 78 Average Difference: -0.036 +/- 2.546 ppm DATA CS_STAT_INFO CA RMS: 2.583 ppm Count: 89 Average Difference: -0.338 +/- 2.575 ppm DATA CS_STAT_INFO CB RMS: 2.170 ppm Count: 73 Average Difference: -0.296 +/- 2.165 ppm DATA CS_STAT_INFO HN RMS: 0.913 ppm Count: 66 Average Difference: -0.260 +/- 0.881 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.155 4.933 RESID 3 (G): CA 45.330 45.330 43.111 2.219 RESID 4 (S): N 115.847 115.847 114.824 1.023 RESID 4 (S): HA 4.480 4.480 4.735 -0.255 RESID 4 (S): C 177.991 177.991 172.068 5.923 RESID 4 (S): CA 58.742 58.742 58.410 0.332 RESID 4 (S): CB 63.820 63.820 64.794 -0.974 RESID 4 (S): H 8.207 8.207 7.823 0.384 RESID 5 (M): N 125.867 125.867 122.608 3.259 RESID 5 (M): HA 4.580 4.580 4.636 -0.056 RESID 5 (M): C 174.825 174.825 175.621 -0.796 RESID 5 (M): CA 54.733 54.733 54.593 0.140 RESID 5 (M): CB 33.527 33.527 35.900 -2.373 RESID 5 (M): H 8.148 8.148 8.768 -0.620 RESID 6 (T): N 115.828 115.828 115.692 0.136 RESID 6 (T): HA 3.903 3.903 4.422 -0.519 RESID 6 (T): C 176.930 176.930 173.136 3.794 RESID 6 (T): CA 63.034 63.034 61.373 1.661 RESID 6 (T): CB 69.308 69.308 68.346 0.962 RESID 6 (T): H 8.408 8.408 8.481 -0.073 RESID 7 (R): HA 4.276 4.276 4.252 0.024 RESID 7 (R): C 176.546 176.546 176.180 0.366 RESID 7 (R): CA 55.813 55.813 56.536 -0.723 RESID 7 (R): CB 30.556 30.556 30.526 0.030 RESID 8 (D): N 121.762 121.762 125.308 -3.546 RESID 8 (D): HA 4.537 4.537 4.213 0.324 RESID 8 (D): C 177.750 177.750 175.796 1.954 RESID 8 (D): CA 54.117 54.117 54.682 -0.565 RESID 8 (D): H 8.066 8.066 8.372 -0.306 RESID 9 (F): N 119.991 119.991 120.057 -0.066 RESID 9 (F): HA 4.734 4.734 4.647 0.087 RESID 9 (F): C 176.838 176.838 175.393 1.445 RESID 9 (F): CA 58.303 58.303 58.407 -0.104 RESID 9 (F): CB 41.594 41.594 40.403 1.191 RESID 9 (F): H 8.103 8.103 7.639 0.464 RESID 10 (K): N 122.957 122.957 124.470 -1.513 RESID 10 (K): CA 53.167 53.167 55.569 -2.402 RESID 10 (K): CB 33.495 33.495 31.667 1.828 RESID 10 (K): H 9.087 9.087 8.639 0.448 RESID 11 (P): HA 3.903 3.903 5.015 -1.112 RESID 11 (P): C 173.988 173.988 174.779 -0.791 RESID 11 (P): CA 63.874 63.874 60.922 2.952 RESID 11 (P): CB 31.623 31.623 35.224 -3.601 RESID 12 (G): N 115.413 115.413 111.519 3.894 RESID 12 (G): C 176.966 176.966 172.598 4.368 RESID 12 (G): CA 44.651 44.651 42.255 2.396 RESID 12 (G): H 9.667 9.667 9.001 0.666 RESID 13 (D): N 122.208 122.208 128.665 -6.457 RESID 13 (D): HA 4.601 4.601 4.727 -0.126 RESID 13 (D): C 176.244 176.244 174.344 1.900 RESID 13 (D): CA 55.870 55.870 52.097 3.773 RESID 13 (D): CB 40.794 40.794 43.032 -2.238 RESID 13 (D): H 8.303 8.303 8.412 -0.109 RESID 14 (L): N 121.306 121.306 126.470 -5.164 RESID 14 (L): HA 4.982 4.982 4.632 0.350 RESID 14 (L): C 173.461 173.461 176.107 -2.646 RESID 14 (L): CA 54.516 54.516 53.725 0.791 RESID 14 (L): CB 40.999 40.999 41.830 -0.831 RESID 14 (L): H 8.618 8.618 7.823 0.795 RESID 15 (I): N 118.806 118.806 125.793 -6.987 RESID 15 (I): HA 5.356 5.356 4.258 1.098 RESID 15 (I): C 175.982 175.982 176.352 -0.370 RESID 15 (I): CA 60.481 60.481 60.592 -0.111 RESID 15 (I): CB 44.142 44.142 40.002 4.140 RESID 15 (I): H 8.864 8.864 8.675 0.189 RESID 16 (F): N 112.472 112.472 123.947 -11.475 RESID 16 (F): HA 5.306 5.306 4.224 1.082 RESID 16 (F): C 176.239 176.239 176.059 0.180 RESID 16 (F): CA 58.603 58.603 59.436 -0.833 RESID 16 (F): CB 43.305 43.305 38.347 4.958 RESID 16 (F): H 9.411 9.411 8.780 0.631 RESID 17 (A): N 123.889 123.889 124.791 -0.902 RESID 17 (A): HA 5.348 5.348 3.730 1.618 RESID 17 (A): C 174.426 174.426 176.917 -2.491 RESID 17 (A): CA 50.062 50.062 51.621 -1.559 RESID 17 (A): H 9.658 9.658 8.409 1.249 RESID 18 (K): N 127.760 127.760 121.602 6.158 RESID 18 (K): HA 4.697 4.697 4.712 -0.015 RESID 18 (K): C 178.554 178.554 174.377 4.177 RESID 18 (K): CA 53.893 53.893 52.324 1.569 RESID 18 (K): CB 35.291 35.291 32.745 2.546 RESID 18 (K): H 9.421 9.421 7.427 1.994 RESID 19 (M): HA 4.656 4.656 4.339 0.317 RESID 19 (M): C 175.741 175.741 174.909 0.832 RESID 19 (M): CA 53.916 53.916 54.738 -0.822 RESID 19 (M): CB 35.799 35.799 33.739 2.060 RESID 20 (K): N 124.062 124.062 118.479 5.583 RESID 20 (K): CA 58.585 58.585 57.315 1.270 RESID 20 (K): CB 31.978 31.978 32.059 -0.081 RESID 20 (K): H 8.645 8.645 8.210 0.435 RESID 21 (G): C 176.205 176.205 172.086 4.119 RESID 21 (G): CA 45.142 45.142 42.275 2.867 RESID 22 (Y): HA 4.573 4.573 4.653 -0.080 RESID 22 (Y): CA 55.748 55.748 57.856 -2.108 RESID 22 (Y): CB 41.331 41.331 38.153 3.178 RESID 23 (P): HA 4.759 4.759 4.894 -0.135 RESID 23 (P): C 174.587 174.587 175.235 -0.648 RESID 23 (P): CA 62.072 62.072 61.170 0.902 RESID 23 (P): CB 31.077 31.077 34.988 -3.911 RESID 24 (H): N 119.190 119.190 114.300 4.890 RESID 24 (H): HA 3.983 3.983 5.717 -1.734 RESID 24 (H): C 175.555 175.555 173.961 1.594 RESID 24 (H): CA 60.973 60.973 54.282 6.691 RESID 24 (H): CB 30.689 30.689 32.837 -2.148 RESID 24 (H): H 8.158 8.158 8.303 -0.145 RESID 25 (W): N 127.435 127.435 121.823 5.612 RESID 25 (W): HA 3.760 3.760 5.472 -1.712 RESID 25 (W): CA 55.890 55.890 56.482 -0.592 RESID 25 (W): CB 32.879 32.879 30.277 2.602 RESID 25 (W): H 9.211 9.211 8.693 0.518 RESID 26 (P): HA 4.217 4.217 4.621 -0.404 RESID 26 (P): C 176.279 176.279 176.211 0.068 RESID 26 (P): CA 63.140 63.140 61.842 1.298 RESID 26 (P): CB 32.171 32.171 34.663 -2.492 RESID 27 (A): N 130.162 130.162 122.547 7.615 RESID 27 (A): HA 4.981 4.981 4.334 0.647 RESID 27 (A): C 177.227 177.227 177.079 0.148 RESID 27 (A): CA 52.574 52.574 50.984 1.589 RESID 27 (A): CB 23.239 23.239 19.893 3.346 RESID 27 (A): H 9.394 9.394 8.055 1.339 RESID 28 (R): N 117.381 117.381 120.602 -3.221 RESID 28 (R): HA 5.421 5.421 4.602 0.819 RESID 28 (R): C 176.465 176.465 175.212 1.253 RESID 28 (R): CA 53.662 53.662 53.112 0.550 RESID 28 (R): CB 35.058 35.058 30.436 4.622 RESID 28 (R): H 8.806 8.806 8.516 0.290 RESID 29 (V): HA 4.109 4.109 4.316 -0.207 RESID 29 (V): C 175.996 175.996 174.722 1.274 RESID 29 (V): CA 62.810 62.810 61.586 1.224 RESID 29 (V): CB 31.108 31.108 32.834 -1.726 RESID 30 (D): N 133.830 133.830 119.847 13.983 RESID 30 (D): HA 5.198 5.198 4.652 0.546 RESID 30 (D): C 176.207 176.207 177.580 -1.373 RESID 30 (D): CA 53.007 53.007 54.575 -1.568 RESID 30 (D): CB 44.130 44.130 41.621 2.509 RESID 30 (D): H 8.892 8.892 8.485 0.407 RESID 31 (E): N 115.905 115.905 120.339 -4.434 RESID 31 (E): HA 4.409 4.409 3.961 0.448 RESID 31 (E): C 175.192 175.192 176.058 -0.866 RESID 31 (E): CA 55.389 55.389 56.711 -1.322 RESID 31 (E): H 7.966 7.966 8.863 -0.897 RESID 32 (V): N 122.794 122.794 117.073 5.721 RESID 32 (V): HA 4.303 4.303 3.733 0.570 RESID 32 (V): CA 60.408 60.408 62.749 -2.341 RESID 32 (V): CB 32.333 32.333 30.707 1.626 RESID 32 (V): H 8.702 8.702 7.978 0.724 RESID 33 (P): HA 4.572 4.572 4.125 0.447 RESID 33 (P): C 175.366 175.366 177.862 -2.496 RESID 33 (P): CA 63.702 63.702 65.594 -1.892 RESID 33 (P): CB 32.736 32.736 31.975 0.761 RESID 34 (D): N 119.187 119.187 114.785 4.402 RESID 34 (D): HA 4.679 4.679 4.875 -0.196 RESID 34 (D): C 175.713 175.713 173.672 2.041 RESID 34 (D): CA 53.013 53.013 52.897 0.116 RESID 34 (D): CB 40.850 40.850 39.853 0.996 RESID 34 (D): H 8.686 8.686 7.842 0.844 RESID 35 (G): C 177.458 177.458 172.768 4.690 RESID 35 (G): CA 45.507 45.507 43.969 1.538 RESID 36 (A): HA 4.404 4.404 4.137 0.267 RESID 36 (A): CA 52.010 52.010 51.715 0.295 RESID 36 (A): CB 19.909 19.909 19.723 0.186 RESID 37 (V): N 119.594 119.594 122.101 -2.507 RESID 37 (V): HA 3.932 3.932 4.059 -0.127 RESID 37 (V): C 175.966 175.966 176.406 -0.440 RESID 37 (V): CA 62.810 62.810 63.918 -1.108 RESID 37 (V): CB 32.267 32.267 32.424 -0.157 RESID 37 (V): H 8.037 8.037 8.347 -0.310 RESID 38 (K): N 125.676 125.676 119.148 6.528 RESID 38 (K): C 173.865 173.865 175.292 -1.427 RESID 38 (K): CA 54.278 54.278 56.353 -2.075 RESID 38 (K): CB 31.740 31.740 33.177 -1.437 RESID 38 (K): H 8.292 8.292 8.348 -0.056 RESID 40 (P): HA 4.387 4.387 5.395 -1.008 RESID 40 (P): C 175.535 175.535 175.222 0.313 RESID 40 (P): CA 62.330 62.330 59.200 3.130 RESID 40 (P): CB 32.086 32.086 32.205 -0.119 RESID 41 (T): HA 4.027 4.027 4.388 -0.361 RESID 41 (T): C 176.795 176.795 173.264 3.531 RESID 41 (T): CA 63.693 63.693 62.096 1.597 RESID 41 (T): CB 69.370 69.370 69.103 0.267 RESID 42 (N): N 118.513 118.513 121.812 -3.299 RESID 42 (N): HA 4.530 4.530 5.290 -0.760 RESID 42 (N): C 177.230 177.230 174.843 2.387 RESID 42 (N): CA 56.373 56.373 50.309 6.064 RESID 42 (N): CB 37.618 37.618 38.180 -0.562 RESID 42 (N): H 8.752 8.752 8.787 -0.035 RESID 43 (K): N 115.898 115.898 128.939 -13.041 RESID 43 (K): HA 4.710 4.710 4.732 -0.022 RESID 43 (K): C 177.032 177.032 175.547 1.485 RESID 43 (K): CA 54.957 54.957 54.574 0.383 RESID 43 (K): CB 36.600 36.600 33.066 3.534 RESID 43 (K): H 7.723 7.723 8.829 -1.106 RESID 44 (L): N 121.006 121.006 129.261 -8.255 RESID 44 (L): HA 5.000 5.000 4.237 0.763 RESID 44 (L): CA 51.842 51.842 55.302 -3.460 RESID 44 (L): CB 44.418 44.418 41.982 2.436 RESID 44 (L): H 9.063 9.063 8.521 0.542 RESID 45 (P): HA 4.392 4.392 4.466 -0.074 RESID 45 (P): C 177.051 177.051 178.612 -1.561 RESID 45 (P): CA 62.000 62.000 65.204 -3.204 RESID 45 (P): CB 30.737 30.737 32.739 -2.002 RESID 46 (I): N 125.996 125.996 123.877 2.119 RESID 46 (I): HA 4.564 4.564 3.795 0.769 RESID 46 (I): C 176.985 176.985 176.476 0.509 RESID 46 (I): CA 57.051 57.051 62.643 -5.592 RESID 46 (I): H 8.908 8.908 9.012 -0.104 RESID 47 (F): N 128.276 128.276 119.569 8.707 RESID 47 (F): HA 4.827 4.827 4.066 0.761 RESID 47 (F): C 177.835 177.835 175.828 2.007 RESID 47 (F): CA 56.099 56.099 58.596 -2.498 RESID 47 (F): CB 41.217 41.217 39.958 1.259 RESID 47 (F): H 8.739 8.739 7.361 1.378 RESID 48 (F): N 125.953 125.953 116.947 9.006 RESID 48 (F): HA 4.251 4.251 3.776 0.475 RESID 48 (F): C 175.869 175.869 173.901 1.968 RESID 48 (F): CA 56.744 56.744 59.187 -2.443 RESID 48 (F): CB 38.835 38.835 36.085 2.750 RESID 48 (F): H 8.545 8.545 7.521 1.024 RESID 49 (F): N 122.197 122.197 117.554 4.643 RESID 49 (F): HA 4.400 4.400 4.602 -0.202 RESID 49 (F): C 174.016 174.016 174.874 -0.858 RESID 49 (F): CA 59.916 59.916 56.018 3.898 RESID 49 (F): CB 39.799 39.799 40.671 -0.872 RESID 49 (F): H 8.619 8.619 7.351 1.268 RESID 50 (G): N 114.083 114.083 107.643 6.440 RESID 50 (G): C 175.636 175.636 173.291 2.345 RESID 50 (G): CA 46.718 46.718 43.973 2.745 RESID 50 (G): H 10.329 10.329 8.205 2.124 RESID 51 (T): N 111.210 111.210 119.038 -7.828 RESID 51 (T): HA 3.980 3.980 4.670 -0.690 RESID 51 (T): C 175.588 175.588 172.423 3.165 RESID 51 (T): CA 62.223 62.223 61.180 1.043 RESID 51 (T): CB 68.346 68.346 72.305 -3.959 RESID 51 (T): H 7.882 7.882 8.468 -0.586 RESID 52 (H): N 115.544 115.544 119.981 -4.437 RESID 52 (H): HA 3.712 3.712 5.359 -1.647 RESID 52 (H): C 177.717 177.717 174.473 3.244 RESID 52 (H): CA 54.860 54.860 54.376 0.484 RESID 52 (H): CB 26.388 26.388 30.249 -3.861 RESID 52 (H): H 7.791 7.791 8.684 -0.893 RESID 53 (E): N 117.517 117.517 122.011 -4.494 RESID 53 (E): HA 4.298 4.298 4.864 -0.566 RESID 53 (E): C 176.958 176.958 176.488 0.470 RESID 53 (E): CA 55.403 55.403 55.068 0.335 RESID 53 (E): CB 31.588 31.588 33.430 -1.842 RESID 53 (E): H 6.795 6.795 8.340 -1.545 RESID 54 (T): N 111.182 111.182 116.492 -5.310 RESID 54 (T): HA 5.648 5.648 4.374 1.274 RESID 54 (T): C 177.234 177.234 174.335 2.899 RESID 54 (T): CA 59.894 59.894 61.040 -1.146 RESID 54 (T): H 8.139 8.139 8.694 -0.555 RESID 55 (A): HA 4.403 4.403 4.145 0.258 RESID 55 (A): C 176.601 176.601 178.133 -1.532 RESID 55 (A): CA 51.079 51.079 53.150 -2.071 RESID 55 (A): CB 23.285 23.285 19.083 4.202 RESID 56 (F): N 118.058 118.058 114.009 4.049 RESID 56 (F): HA 5.678 5.678 4.576 1.102 RESID 56 (F): C 175.962 175.962 175.102 0.860 RESID 56 (F): CA 56.008 56.008 59.313 -3.305 RESID 56 (F): CB 39.995 39.995 37.613 2.382 RESID 56 (F): H 8.523 8.523 8.259 0.264 RESID 57 (L): N 123.344 123.344 120.705 2.639 RESID 57 (L): HA 4.929 4.929 4.723 0.206 RESID 57 (L): C 175.584 175.584 174.830 0.754 RESID 57 (L): CA 53.463 53.463 54.976 -1.513 RESID 57 (L): CB 46.545 46.545 44.336 2.209 RESID 57 (L): H 8.579 8.579 7.671 0.908 RESID 58 (G): N 108.499 108.499 107.344 1.155 RESID 58 (G): CA 43.755 43.755 44.344 -0.589 RESID 58 (G): H 9.318 9.318 7.318 2.000 RESID 59 (P): HA 4.048 4.048 4.947 -0.899 RESID 59 (P): C 173.763 173.763 174.746 -0.983 RESID 59 (P): CA 64.770 64.770 60.376 4.394 RESID 59 (P): CB 31.889 31.889 35.719 -3.830 RESID 60 (K): HA 4.191 4.191 4.590 -0.399 RESID 60 (K): C 174.842 174.842 176.580 -1.738 RESID 60 (K): CA 57.875 57.875 56.120 1.755 RESID 60 (K): CB 31.576 31.576 32.699 -1.123 RESID 61 (D): N 117.768 117.768 124.036 -6.268 RESID 61 (D): HA 4.973 4.973 4.356 0.617 RESID 61 (D): C 178.178 178.178 176.991 1.187 RESID 61 (D): CA 54.687 54.687 55.932 -1.245 RESID 61 (D): CB 43.555 43.555 39.373 4.182 RESID 61 (D): H 7.722 7.722 8.830 -1.108 RESID 62 (I): N 114.244 114.244 119.557 -5.313 RESID 62 (I): HA 4.891 4.891 3.350 1.541 RESID 62 (I): C 178.027 178.027 177.339 0.688 RESID 62 (I): CA 59.994 59.994 63.856 -3.862 RESID 62 (I): CB 40.652 40.652 36.843 3.808 RESID 62 (I): H 6.784 6.784 7.664 -0.880 RESID 63 (F): N 119.819 119.819 120.228 -0.409 RESID 63 (F): HA 5.214 5.214 4.327 0.887 RESID 63 (F): CA 54.735 54.735 59.670 -4.935 RESID 63 (F): CB 42.122 42.122 38.908 3.214 RESID 63 (F): H 8.734 8.734 7.651 1.083 RESID 64 (P): HA 4.771 4.771 4.342 0.429 RESID 64 (P): C 174.036 174.036 178.724 -4.688 RESID 64 (P): CA 64.474 64.474 64.396 0.078 RESID 64 (P): CB 32.662 32.662 33.405 -0.743 RESID 65 (Y): N 124.335 124.335 121.654 2.681 RESID 65 (Y): HA 4.530 4.530 4.256 0.274 RESID 65 (Y): C 173.944 173.944 177.532 -3.588 RESID 65 (Y): CA 61.205 61.205 60.831 0.374 RESID 65 (Y): CB 38.844 38.844 38.066 0.778 RESID 65 (Y): H 8.359 8.359 7.888 0.471 RESID 66 (S): N 114.836 114.836 112.235 2.601 RESID 66 (S): HA 3.505 3.505 4.351 -0.846 RESID 66 (S): C 173.697 173.697 175.463 -1.766 RESID 66 (S): CA 63.078 63.078 59.616 3.462 RESID 66 (S): CB 62.223 62.223 63.007 -0.784 RESID 66 (S): H 8.974 8.974 7.664 1.310 RESID 67 (E): N 118.013 118.013 118.650 -0.637 RESID 67 (E): HA 4.210 4.210 4.150 0.060 RESID 67 (E): C 174.961 174.961 177.460 -2.499 RESID 67 (E): CA 58.330 58.330 57.930 0.400 RESID 67 (E): CB 30.205 30.205 30.928 -0.723 RESID 67 (E): H 8.817 8.817 7.842 0.975 RESID 68 (N): N 113.942 113.942 111.098 2.844 RESID 68 (N): HA 5.015 5.015 4.938 0.077 RESID 68 (N): C 176.626 176.626 175.895 0.731 RESID 68 (N): CA 53.768 53.768 51.106 2.662 RESID 68 (N): CB 41.948 41.948 39.271 2.677 RESID 68 (N): H 7.448 7.448 7.664 -0.216 RESID 69 (K): N 124.584 124.584 120.752 3.832 RESID 69 (K): HA 3.794 3.794 3.957 -0.163 RESID 69 (K): C 173.330 173.330 175.029 -1.699 RESID 69 (K): CA 61.225 61.225 57.362 3.863 RESID 69 (K): H 7.592 7.592 8.586 -0.994 RESID 70 (E): N 118.408 118.408 117.736 0.672 RESID 70 (E): HA 4.005 4.005 4.829 -0.824 RESID 70 (E): C 174.588 174.588 173.712 0.876 RESID 70 (E): CA 58.695 58.695 53.011 5.684 RESID 70 (E): CB 28.928 28.928 30.967 -2.039 RESID 70 (E): H 8.478 8.478 7.887 0.591 RESID 71 (K): HA 3.847 3.847 4.398 -0.551 RESID 71 (K): C 173.420 173.420 175.421 -2.001 RESID 71 (K): CA 58.718 58.718 55.717 3.001 RESID 71 (K): CB 32.964 32.964 34.029 -1.065 RESID 72 (Y): N 112.358 112.358 122.931 -10.573 RESID 72 (Y): HA 4.790 4.790 4.359 0.431 RESID 72 (Y): C 174.442 174.442 176.276 -1.834 RESID 72 (Y): CA 55.287 55.287 59.501 -4.213 RESID 72 (Y): CB 37.244 37.244 38.691 -1.447 RESID 72 (Y): H 7.341 7.341 8.225 -0.884 RESID 73 (G): N 110.612 110.612 107.217 3.395 RESID 73 (G): C 177.982 177.982 173.106 4.876 RESID 73 (G): CA 46.623 46.623 44.540 2.083 RESID 73 (G): H 8.076 8.076 8.087 -0.011 RESID 74 (K): N 121.009 121.009 120.589 0.420 RESID 74 (K): CA 53.465 53.465 54.083 -0.618 RESID 74 (K): CB 32.440 32.440 33.138 -0.698 RESID 74 (K): H 7.411 7.411 7.937 -0.526 RESID 75 (P): HA 4.452 4.452 4.368 0.084 RESID 75 (P): C 174.959 174.959 177.773 -2.814 RESID 75 (P): CA 62.861 62.861 64.135 -1.274 RESID 75 (P): CB 32.407 32.407 31.442 0.965 RESID 76 (N): N 121.045 121.045 118.970 2.075 RESID 76 (N): HA 4.445 4.445 4.342 0.103 RESID 76 (N): C 174.145 174.145 174.561 -0.416 RESID 76 (N): CA 55.701 55.701 52.816 2.885 RESID 76 (N): H 8.474 8.474 8.885 -0.411 RESID 77 (K): N 111.466 111.466 120.376 -8.910 RESID 77 (K): HA 4.369 4.369 4.177 0.192 RESID 77 (K): C 173.881 173.881 176.132 -2.251 RESID 77 (K): CA 55.995 55.995 56.752 -0.757 RESID 77 (K): CB 32.538 32.538 32.352 0.186 RESID 77 (K): H 8.543 8.543 7.805 0.738 RESID 78 (R): N 122.233 122.233 121.337 0.896 RESID 78 (R): HA 4.286 4.286 4.073 0.213 RESID 78 (R): C 173.652 173.652 174.946 -1.294 RESID 78 (R): CA 55.780 55.780 57.728 -1.948 RESID 78 (R): CB 29.554 29.554 29.592 -0.038 RESID 78 (R): H 8.864 8.864 8.745 0.119 RESID 79 (K): N 128.197 128.197 119.750 8.447 RESID 79 (K): HA 4.221 4.221 4.474 -0.253 RESID 79 (K): C 174.336 174.336 175.125 -0.789 RESID 79 (K): CA 58.986 58.986 55.972 3.014 RESID 79 (K): CB 32.072 32.072 33.107 -1.035 RESID 79 (K): H 8.927 8.927 7.745 1.182 RESID 80 (G): N 114.730 114.730 109.490 5.240 RESID 80 (G): C 176.536 176.536 174.417 2.119 RESID 80 (G): CA 45.992 45.992 45.344 0.648 RESID 80 (G): H 8.943 8.943 8.433 0.510 RESID 81 (F): N 123.770 123.770 118.719 5.051 RESID 81 (F): HA 3.336 3.336 4.392 -1.056 RESID 81 (F): C 174.037 174.037 176.336 -2.299 RESID 81 (F): CA 63.094 63.094 59.521 3.573 RESID 81 (F): CB 39.823 39.823 38.826 0.997 RESID 81 (F): H 8.281 8.281 7.907 0.374 RESID 82 (N): N 119.812 119.812 117.516 2.296 RESID 82 (N): HA 4.458 4.458 4.341 0.117 RESID 82 (N): C 171.290 171.290 176.491 -5.201 RESID 82 (N): CA 56.060 56.060 56.156 -0.096 RESID 82 (N): CB 36.390 36.390 38.298 -1.908 RESID 82 (N): H 9.145 9.145 8.493 0.652 RESID 83 (E): N 124.411 124.411 118.002 6.409 RESID 83 (E): HA 4.186 4.186 4.112 0.074 RESID 83 (E): C 172.222 172.222 178.646 -6.424 RESID 83 (E): CA 60.922 60.922 59.442 1.480 RESID 83 (E): CB 28.132 28.132 28.999 -0.867 RESID 83 (E): H 9.560 9.560 8.524 1.036 RESID 84 (G): N 111.388 111.388 106.421 4.967 RESID 84 (G): C 176.445 176.445 175.049 1.396 RESID 84 (G): CA 46.727 46.727 46.561 0.166 RESID 84 (G): H 8.364 8.364 7.295 1.069 RESID 85 (L): N 121.153 121.153 120.660 0.493 RESID 85 (L): HA 4.236 4.236 4.264 -0.028 RESID 85 (L): C 172.285 172.285 177.578 -5.293 RESID 85 (L): CA 56.795 56.795 56.660 0.135 RESID 85 (L): CB 41.113 41.113 43.065 -1.952 RESID 85 (L): H 8.294 8.294 7.501 0.793 RESID 86 (W): N 118.898 118.898 118.246 0.652 RESID 86 (W): HA 4.161 4.161 4.293 -0.132 RESID 86 (W): C 171.741 171.741 176.386 -4.645 RESID 86 (W): CA 62.153 62.153 58.578 3.575 RESID 86 (W): CB 28.424 28.424 29.628 -1.204 RESID 86 (W): H 7.783 7.783 7.533 0.250 RESID 87 (E): N 120.718 120.718 119.010 1.708 RESID 87 (E): HA 3.416 3.416 4.717 -1.301 RESID 87 (E): C 172.957 172.957 175.070 -2.113 RESID 87 (E): CA 60.122 60.122 53.166 6.956 RESID 87 (E): CB 31.021 31.021 30.933 0.088 RESID 87 (E): H 8.779 8.779 7.498 1.281 RESID 88 (I): HA 2.478 2.478 4.234 -1.756 RESID 88 (I): C 177.873 177.873 176.904 0.969 RESID 88 (I): CA 65.248 65.248 62.198 3.050 RESID 88 (I): CB 37.327 37.327 38.342 -1.015 RESID 89 (D): N 114.411 114.411 118.193 -3.782 RESID 89 (D): HA 4.589 4.589 4.509 0.080 RESID 89 (D): C 174.207 174.207 177.630 -3.423 RESID 89 (D): CA 54.740 54.740 56.445 -1.705 RESID 89 (D): CB 42.473 42.473 39.889 2.584 RESID 89 (D): H 5.911 5.911 8.218 -2.307 RESID 90 (N): N 114.358 114.358 114.497 -0.139 RESID 90 (N): HA 4.420 4.420 4.461 -0.041 RESID 90 (N): C 176.991 176.991 177.327 -0.336 RESID 90 (N): CA 54.855 54.855 56.666 -1.811 RESID 90 (N): CB 40.582 40.582 37.726 2.856 RESID 90 (N): H 7.480 7.480 7.870 -0.390 RESID 91 (N): N 119.185 119.185 115.215 3.970 RESID 91 (N): HA 5.006 5.006 5.212 -0.206 RESID 91 (N): CA 51.624 51.624 54.068 -2.444 RESID 91 (N): CB 38.752 38.752 38.700 0.052 RESID 91 (N): H 9.238 9.238 7.749 1.489 RESID 92 (P): HA 4.296 4.296 4.172 0.124 RESID 92 (P): C 173.690 173.690 176.018 -2.328 RESID 92 (P): CA 64.714 64.714 63.896 0.818 RESID 92 (P): CB 31.781 31.781 31.778 0.003 N HA C CA CB H RESID 4 (S): 1.023 -0.255 5.923 0.332 -0.974 0.384 RESID 5 (M): 3.259 -0.056 -0.796 0.140 -2.373 -0.620 RESID 6 (T): 0.136 -0.519 3.794 1.661 0.962 -0.073 RESID 7 (R): ----- 0.024 0.366 -0.723 0.030 ----- RESID 8 (D): -3.546 0.324 1.954 -0.565 ----- -0.306 RESID 9 (F): -0.066 0.087 1.445 -0.104 1.191 0.464 RESID 10 (K): -1.513 ----- ----- -2.402 1.828 0.448 RESID 11 (P): ----- -1.112 -0.791 2.952 -3.601 ----- RESID 12 (G): 3.894 ----- 4.368 2.396 ----- 0.666 RESID 13 (D): -6.457 -0.126 1.900 3.773 -2.238 -0.109 RESID 14 (L): -5.164 0.350 -2.646 0.791 -0.831 0.795 RESID 15 (I): -6.987 1.098 -0.370 -0.111 4.140 0.189 RESID 16 (F): -11.475 1.082 0.180 -0.833 4.958 0.631 RESID 17 (A): -0.902 1.618 -2.491 -1.559 ----- 1.249 RESID 18 (K): 6.158 -0.015 4.177 1.569 2.546 1.994 RESID 19 (M): ----- 0.317 0.832 -0.822 2.060 ----- RESID 20 (K): 5.583 ----- ----- 1.270 -0.081 0.435 RESID 21 (G): ----- ----- 4.119 2.867 ----- ----- RESID 22 (Y): ----- -0.080 ----- -2.108 3.178 ----- RESID 23 (P): ----- -0.135 -0.648 0.902 -3.911 ----- RESID 24 (H): 4.890 -1.734 1.594 6.691 -2.148 -0.145 RESID 25 (W): 5.612 -1.712 ----- -0.592 2.602 0.518 RESID 26 (P): ----- -0.404 0.068 1.298 -2.492 ----- RESID 27 (A): 7.615 0.647 0.148 1.589 3.346 1.339 RESID 28 (R): -3.221 0.819 1.253 0.550 4.622 0.290 RESID 29 (V): ----- -0.207 1.274 1.224 -1.726 ----- RESID 30 (D): 13.983 0.546 -1.373 -1.568 2.509 0.407 RESID 31 (E): -4.434 0.448 -0.866 -1.322 ----- -0.897 RESID 32 (V): 5.721 0.570 ----- -2.341 1.626 0.724 RESID 33 (P): ----- 0.447 -2.496 -1.892 0.761 ----- RESID 34 (D): 4.402 -0.196 2.041 0.116 0.996 0.844 RESID 35 (G): ----- ----- 4.690 1.538 ----- ----- RESID 36 (A): ----- 0.267 ----- 0.295 0.186 ----- RESID 37 (V): -2.507 -0.127 -0.440 -1.108 -0.157 -0.310 RESID 38 (K): 6.528 ----- -1.427 -2.075 -1.437 -0.056 RESID 40 (P): ----- -1.008 0.313 3.130 -0.119 ----- RESID 41 (T): ----- -0.361 3.531 1.597 0.267 ----- RESID 42 (N): -3.299 -0.760 2.387 6.064 -0.562 -0.035 RESID 43 (K): -13.041 -0.022 1.485 0.383 3.534 -1.106 RESID 44 (L): -8.255 0.763 ----- -3.460 2.436 0.542 RESID 45 (P): ----- -0.074 -1.561 -3.204 -2.002 ----- RESID 46 (I): 2.119 0.769 0.509 -5.592 ----- -0.104 RESID 47 (F): 8.707 0.761 2.007 -2.498 1.259 1.378 RESID 48 (F): 9.006 0.475 1.968 -2.443 2.750 1.024 RESID 49 (F): 4.643 -0.202 -0.858 3.898 -0.872 1.268 RESID 50 (G): 6.440 ----- 2.345 2.745 ----- 2.124 RESID 51 (T): -7.828 -0.690 3.165 1.043 -3.959 -0.586 RESID 52 (H): -4.437 -1.647 3.244 0.484 -3.861 -0.893 RESID 53 (E): -4.494 -0.566 0.470 0.335 -1.842 -1.545 RESID 54 (T): -5.310 1.274 2.899 -1.146 ----- -0.555 RESID 55 (A): ----- 0.258 -1.532 -2.071 4.202 ----- RESID 56 (F): 4.049 1.102 0.860 -3.305 2.382 0.264 RESID 57 (L): 2.639 0.206 0.754 -1.513 2.209 0.908 RESID 58 (G): 1.155 ----- ----- -0.589 ----- 2.000 RESID 59 (P): ----- -0.899 -0.983 4.394 -3.830 ----- RESID 60 (K): ----- -0.399 -1.738 1.755 -1.123 ----- RESID 61 (D): -6.268 0.617 1.187 -1.245 4.182 -1.108 RESID 62 (I): -5.313 1.541 0.688 -3.862 3.808 -0.880 RESID 63 (F): -0.409 0.887 ----- -4.935 3.214 1.083 RESID 64 (P): ----- 0.429 -4.688 0.078 -0.743 ----- RESID 65 (Y): 2.681 0.274 -3.588 0.374 0.778 0.471 RESID 66 (S): 2.601 -0.846 -1.766 3.462 -0.784 1.310 RESID 67 (E): -0.637 0.060 -2.499 0.400 -0.723 0.975 RESID 68 (N): 2.844 0.077 0.731 2.662 2.677 -0.216 RESID 69 (K): 3.832 -0.163 -1.699 3.863 ----- -0.994 RESID 70 (E): 0.672 -0.824 0.876 5.684 -2.039 0.591 RESID 71 (K): ----- -0.551 -2.001 3.001 -1.065 ----- RESID 72 (Y): -10.573 0.431 -1.834 -4.213 -1.447 -0.884 RESID 73 (G): 3.395 ----- 4.876 2.083 ----- -0.011 RESID 74 (K): 0.420 ----- ----- -0.618 -0.698 -0.526 RESID 75 (P): ----- 0.084 -2.814 -1.274 0.965 ----- RESID 76 (N): 2.075 0.103 -0.416 2.885 ----- -0.411 RESID 77 (K): -8.910 0.192 -2.251 -0.757 0.186 0.738 RESID 78 (R): 0.896 0.213 -1.294 -1.948 -0.038 0.119 RESID 79 (K): 8.447 -0.253 -0.789 3.014 -1.035 1.182 RESID 80 (G): 5.240 ----- 2.119 0.648 ----- 0.510 RESID 81 (F): 5.051 -1.056 -2.299 3.573 0.997 0.374 RESID 82 (N): 2.296 0.117 -5.201 -0.096 -1.908 0.652 RESID 83 (E): 6.409 0.074 -6.424 1.480 -0.867 1.036 RESID 84 (G): 4.967 ----- 1.396 0.166 ----- 1.069 RESID 85 (L): 0.493 -0.028 -5.293 0.135 -1.952 0.793 RESID 86 (W): 0.652 -0.132 -4.645 3.575 -1.204 0.250 RESID 87 (E): 1.708 -1.301 -2.113 6.956 0.088 1.281 RESID 88 (I): ----- -1.756 0.969 3.050 -1.015 ----- RESID 89 (D): -3.782 0.080 -3.423 -1.705 2.584 -2.307 RESID 90 (N): -0.139 -0.041 -0.336 -1.811 2.856 -0.390 RESID 91 (N): 3.970 -0.206 ----- -2.444 0.052 1.489 RESID 92 (P): ----- 0.124 -2.328 0.818 0.003 ----- DATA CS_STAT_INFO N RMS: 5.464 ppm Count: 66 Average Difference: -0.564 +/- 5.476 ppm DATA CS_STAT_INFO HA RMS: 0.702 ppm Count: 94 Average Difference: 0.036 +/- 0.705 ppm DATA CS_STAT_INFO C RMS: 2.580 ppm Count: 78 Average Difference: -0.066 +/- 2.595 ppm DATA CS_STAT_INFO CA RMS: 2.551 ppm Count: 89 Average Difference: -0.416 +/- 2.531 ppm DATA CS_STAT_INFO CB RMS: 2.262 ppm Count: 73 Average Difference: -0.319 +/- 2.255 ppm DATA CS_STAT_INFO HN RMS: 0.919 ppm Count: 66 Average Difference: -0.299 +/- 0.876 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.158 4.930 RESID 3 (G): CA 45.330 45.330 43.086 2.244 RESID 4 (S): N 115.847 115.847 114.906 0.941 RESID 4 (S): HA 4.480 4.480 4.677 -0.197 RESID 4 (S): C 177.991 177.991 171.803 6.188 RESID 4 (S): CA 58.742 58.742 58.564 0.178 RESID 4 (S): CB 63.820 63.820 65.287 -1.466 RESID 4 (S): H 8.207 8.207 7.739 0.468 RESID 5 (M): N 125.867 125.867 122.180 3.687 RESID 5 (M): HA 4.580 4.580 4.694 -0.114 RESID 5 (M): C 174.825 174.825 175.476 -0.651 RESID 5 (M): CA 54.733 54.733 54.238 0.495 RESID 5 (M): CB 33.527 33.527 35.714 -2.187 RESID 5 (M): H 8.148 8.148 8.847 -0.699 RESID 6 (T): N 115.828 115.828 116.416 -0.588 RESID 6 (T): HA 3.903 3.903 4.412 -0.509 RESID 6 (T): C 176.930 176.930 172.929 4.001 RESID 6 (T): CA 63.034 63.034 60.299 2.735 RESID 6 (T): CB 69.308 69.308 69.219 0.089 RESID 6 (T): H 8.408 8.408 8.318 0.090 RESID 7 (R): HA 4.276 4.276 4.276 -0.000 RESID 7 (R): C 176.546 176.546 176.669 -0.123 RESID 7 (R): CA 55.813 55.813 56.096 -0.283 RESID 7 (R): CB 30.556 30.556 30.805 -0.249 RESID 8 (D): N 121.762 121.762 124.080 -2.318 RESID 8 (D): HA 4.537 4.537 4.198 0.339 RESID 8 (D): C 177.750 177.750 174.800 2.950 RESID 8 (D): CA 54.117 54.117 54.497 -0.380 RESID 8 (D): H 8.066 8.066 8.641 -0.575 RESID 9 (F): N 119.991 119.991 118.053 1.938 RESID 9 (F): HA 4.734 4.734 5.075 -0.341 RESID 9 (F): C 176.838 176.838 174.282 2.556 RESID 9 (F): CA 58.303 58.303 56.953 1.350 RESID 9 (F): CB 41.594 41.594 42.758 -1.164 RESID 9 (F): H 8.103 8.103 7.594 0.509 RESID 10 (K): N 122.957 122.957 120.762 2.195 RESID 10 (K): CA 53.167 53.167 55.629 -2.462 RESID 10 (K): CB 33.495 33.495 34.435 -0.940 RESID 10 (K): H 9.087 9.087 8.606 0.481 RESID 11 (P): HA 3.903 3.903 5.439 -1.536 RESID 11 (P): C 173.988 173.988 175.261 -1.273 RESID 11 (P): CA 63.874 63.874 60.157 3.716 RESID 11 (P): CB 31.623 31.623 35.088 -3.465 RESID 12 (G): N 115.413 115.413 110.419 4.994 RESID 12 (G): C 176.966 176.966 172.492 4.474 RESID 12 (G): CA 44.651 44.651 42.437 2.214 RESID 12 (G): H 9.667 9.667 8.965 0.702 RESID 13 (D): N 122.208 122.208 127.951 -5.743 RESID 13 (D): HA 4.601 4.601 4.849 -0.248 RESID 13 (D): C 176.244 176.244 174.702 1.542 RESID 13 (D): CA 55.870 55.870 52.048 3.822 RESID 13 (D): CB 40.794 40.794 43.563 -2.769 RESID 13 (D): H 8.303 8.303 8.590 -0.287 RESID 14 (L): N 121.306 121.306 125.804 -4.498 RESID 14 (L): HA 4.982 4.982 4.702 0.280 RESID 14 (L): C 173.461 173.461 175.896 -2.435 RESID 14 (L): CA 54.516 54.516 53.585 0.931 RESID 14 (L): CB 40.999 40.999 42.388 -1.389 RESID 14 (L): H 8.618 8.618 7.922 0.696 RESID 15 (I): N 118.806 118.806 125.454 -6.648 RESID 15 (I): HA 5.356 5.356 4.283 1.073 RESID 15 (I): C 175.982 175.982 175.740 0.242 RESID 15 (I): CA 60.481 60.481 60.518 -0.037 RESID 15 (I): CB 44.142 44.142 39.567 4.575 RESID 15 (I): H 8.864 8.864 8.606 0.258 RESID 16 (F): N 112.472 112.472 125.737 -13.265 RESID 16 (F): HA 5.306 5.306 4.156 1.150 RESID 16 (F): C 176.239 176.239 176.274 -0.035 RESID 16 (F): CA 58.603 58.603 59.870 -1.267 RESID 16 (F): CB 43.305 43.305 38.440 4.865 RESID 16 (F): H 9.411 9.411 8.794 0.617 RESID 17 (A): N 123.889 123.889 125.041 -1.152 RESID 17 (A): HA 5.348 5.348 3.677 1.671 RESID 17 (A): C 174.426 174.426 176.048 -1.622 RESID 17 (A): CA 50.062 50.062 51.678 -1.616 RESID 17 (A): H 9.658 9.658 8.328 1.330 RESID 18 (K): N 127.760 127.760 121.679 6.081 RESID 18 (K): HA 4.697 4.697 4.697 0.000 RESID 18 (K): C 178.554 178.554 174.525 4.029 RESID 18 (K): CA 53.893 53.893 52.183 1.710 RESID 18 (K): CB 35.291 35.291 32.154 3.137 RESID 18 (K): H 9.421 9.421 7.714 1.707 RESID 19 (M): HA 4.656 4.656 4.564 0.092 RESID 19 (M): C 175.741 175.741 174.674 1.067 RESID 19 (M): CA 53.916 53.916 54.684 -0.768 RESID 19 (M): CB 35.799 35.799 33.433 2.366 RESID 20 (K): N 124.062 124.062 116.830 7.232 RESID 20 (K): CA 58.585 58.585 56.056 2.529 RESID 20 (K): CB 31.978 31.978 32.266 -0.288 RESID 20 (K): H 8.645 8.645 8.128 0.517 RESID 21 (G): C 176.205 176.205 172.302 3.903 RESID 21 (G): CA 45.142 45.142 42.837 2.305 RESID 22 (Y): HA 4.573 4.573 4.955 -0.382 RESID 22 (Y): CA 55.748 55.748 57.911 -2.163 RESID 22 (Y): CB 41.331 41.331 38.389 2.942 RESID 23 (P): HA 4.759 4.759 5.165 -0.406 RESID 23 (P): C 174.587 174.587 175.268 -0.681 RESID 23 (P): CA 62.072 62.072 61.738 0.334 RESID 23 (P): CB 31.077 31.077 35.230 -4.153 RESID 24 (H): N 119.190 119.190 118.571 0.619 RESID 24 (H): HA 3.983 3.983 5.133 -1.150 RESID 24 (H): C 175.555 175.555 173.782 1.773 RESID 24 (H): CA 60.973 60.973 54.324 6.649 RESID 24 (H): CB 30.689 30.689 33.216 -2.527 RESID 24 (H): H 8.158 8.158 8.705 -0.547 RESID 25 (W): N 127.435 127.435 128.505 -1.070 RESID 25 (W): HA 3.760 3.760 4.639 -0.879 RESID 25 (W): CA 55.890 55.890 58.747 -2.857 RESID 25 (W): CB 32.879 32.879 30.090 2.789 RESID 25 (W): H 9.211 9.211 8.775 0.436 RESID 26 (P): HA 4.217 4.217 4.751 -0.534 RESID 26 (P): C 176.279 176.279 175.796 0.483 RESID 26 (P): CA 63.140 63.140 61.491 1.649 RESID 26 (P): CB 32.171 32.171 35.077 -2.906 RESID 27 (A): N 130.162 130.162 122.345 7.817 RESID 27 (A): HA 4.981 4.981 4.394 0.587 RESID 27 (A): C 177.227 177.227 177.096 0.131 RESID 27 (A): CA 52.574 52.574 51.049 1.525 RESID 27 (A): CB 23.239 23.239 20.553 2.686 RESID 27 (A): H 9.394 9.394 8.230 1.164 RESID 28 (R): N 117.381 117.381 115.731 1.650 RESID 28 (R): HA 5.421 5.421 4.448 0.973 RESID 28 (R): C 176.465 176.465 175.786 0.679 RESID 28 (R): CA 53.662 53.662 54.794 -1.132 RESID 28 (R): CB 35.058 35.058 30.078 4.980 RESID 28 (R): H 8.806 8.806 8.438 0.368 RESID 29 (V): HA 4.109 4.109 4.254 -0.145 RESID 29 (V): C 175.996 175.996 174.582 1.414 RESID 29 (V): CA 62.810 62.810 61.930 0.880 RESID 29 (V): CB 31.108 31.108 32.446 -1.338 RESID 30 (D): N 133.830 133.830 117.669 16.161 RESID 30 (D): HA 5.198 5.198 4.662 0.536 RESID 30 (D): C 176.207 176.207 177.016 -0.809 RESID 30 (D): CA 53.007 53.007 53.539 -0.532 RESID 30 (D): CB 44.130 44.130 41.142 2.988 RESID 30 (D): H 8.892 8.892 8.370 0.522 RESID 31 (E): N 115.905 115.905 121.689 -5.784 RESID 31 (E): HA 4.409 4.409 3.966 0.443 RESID 31 (E): C 175.192 175.192 176.103 -0.911 RESID 31 (E): CA 55.389 55.389 56.465 -1.077 RESID 31 (E): H 7.966 7.966 8.885 -0.919 RESID 32 (V): N 122.794 122.794 117.873 4.921 RESID 32 (V): HA 4.303 4.303 3.903 0.400 RESID 32 (V): CA 60.408 60.408 63.147 -2.739 RESID 32 (V): CB 32.333 32.333 30.654 1.679 RESID 32 (V): H 8.702 8.702 8.072 0.630 RESID 33 (P): HA 4.572 4.572 4.323 0.249 RESID 33 (P): C 175.366 175.366 177.738 -2.372 RESID 33 (P): CA 63.702 63.702 64.533 -0.831 RESID 33 (P): CB 32.736 32.736 32.604 0.132 RESID 34 (D): N 119.187 119.187 119.716 -0.529 RESID 34 (D): HA 4.679 4.679 4.906 -0.227 RESID 34 (D): C 175.713 175.713 173.861 1.852 RESID 34 (D): CA 53.013 53.013 52.187 0.826 RESID 34 (D): CB 40.850 40.850 41.148 -0.298 RESID 34 (D): H 8.686 8.686 8.036 0.650 RESID 35 (G): C 177.458 177.458 173.305 4.153 RESID 35 (G): CA 45.507 45.507 43.793 1.714 RESID 36 (A): HA 4.404 4.404 4.061 0.343 RESID 36 (A): CA 52.010 52.010 51.550 0.460 RESID 36 (A): CB 19.909 19.909 19.607 0.302 RESID 37 (V): N 119.594 119.594 123.352 -3.758 RESID 37 (V): HA 3.932 3.932 4.106 -0.174 RESID 37 (V): C 175.966 175.966 175.980 -0.014 RESID 37 (V): CA 62.810 62.810 64.300 -1.490 RESID 37 (V): CB 32.267 32.267 32.417 -0.150 RESID 37 (V): H 8.037 8.037 8.394 -0.357 RESID 38 (K): N 125.676 125.676 120.478 5.198 RESID 38 (K): C 173.865 173.865 174.805 -0.940 RESID 38 (K): CA 54.278 54.278 56.348 -2.070 RESID 38 (K): CB 31.740 31.740 33.585 -1.845 RESID 38 (K): H 8.292 8.292 8.377 -0.085 RESID 40 (P): HA 4.387 4.387 5.284 -0.897 RESID 40 (P): C 175.535 175.535 175.322 0.213 RESID 40 (P): CA 62.330 62.330 59.347 2.983 RESID 40 (P): CB 32.086 32.086 32.111 -0.025 RESID 41 (T): HA 4.027 4.027 4.420 -0.393 RESID 41 (T): C 176.795 176.795 172.927 3.868 RESID 41 (T): CA 63.693 63.693 62.118 1.575 RESID 41 (T): CB 69.370 69.370 68.901 0.469 RESID 42 (N): N 118.513 118.513 121.552 -3.039 RESID 42 (N): HA 4.530 4.530 4.846 -0.316 RESID 42 (N): C 177.230 177.230 174.613 2.617 RESID 42 (N): CA 56.373 56.373 50.182 6.191 RESID 42 (N): CB 37.618 37.618 37.213 0.405 RESID 42 (N): H 8.752 8.752 8.578 0.174 RESID 43 (K): N 115.898 115.898 128.566 -12.668 RESID 43 (K): HA 4.710 4.710 4.527 0.183 RESID 43 (K): C 177.032 177.032 176.384 0.648 RESID 43 (K): CA 54.957 54.957 55.218 -0.261 RESID 43 (K): CB 36.600 36.600 32.194 4.407 RESID 43 (K): H 7.723 7.723 8.995 -1.272 RESID 44 (L): N 121.006 121.006 128.231 -7.225 RESID 44 (L): HA 5.000 5.000 4.392 0.608 RESID 44 (L): CA 51.842 51.842 54.877 -3.035 RESID 44 (L): CB 44.418 44.418 40.561 3.857 RESID 44 (L): H 9.063 9.063 8.358 0.705 RESID 45 (P): HA 4.392 4.392 4.512 -0.120 RESID 45 (P): C 177.051 177.051 178.008 -0.957 RESID 45 (P): CA 62.000 62.000 63.624 -1.624 RESID 45 (P): CB 30.737 30.737 32.719 -1.982 RESID 46 (I): N 125.996 125.996 125.343 0.653 RESID 46 (I): HA 4.564 4.564 3.617 0.947 RESID 46 (I): C 176.985 176.985 175.567 1.418 RESID 46 (I): CA 57.051 57.051 62.670 -5.619 RESID 46 (I): H 8.908 8.908 8.783 0.125 RESID 47 (F): N 128.276 128.276 117.825 10.451 RESID 47 (F): HA 4.827 4.827 4.137 0.690 RESID 47 (F): C 177.835 177.835 176.049 1.786 RESID 47 (F): CA 56.099 56.099 57.503 -1.404 RESID 47 (F): CB 41.217 41.217 40.538 0.679 RESID 47 (F): H 8.739 8.739 7.498 1.241 RESID 48 (F): N 125.953 125.953 117.956 7.997 RESID 48 (F): HA 4.251 4.251 4.463 -0.212 RESID 48 (F): C 175.869 175.869 174.784 1.085 RESID 48 (F): CA 56.744 56.744 59.528 -2.784 RESID 48 (F): CB 38.835 38.835 36.397 2.438 RESID 48 (F): H 8.545 8.545 7.999 0.546 RESID 49 (F): N 122.197 122.197 118.708 3.489 RESID 49 (F): HA 4.400 4.400 4.884 -0.484 RESID 49 (F): C 174.016 174.016 174.242 -0.226 RESID 49 (F): CA 59.916 59.916 55.558 4.358 RESID 49 (F): CB 39.799 39.799 42.433 -2.634 RESID 49 (F): H 8.619 8.619 7.606 1.013 RESID 50 (G): N 114.083 114.083 108.062 6.021 RESID 50 (G): C 175.636 175.636 173.300 2.336 RESID 50 (G): CA 46.718 46.718 43.900 2.818 RESID 50 (G): H 10.329 10.329 8.186 2.143 RESID 51 (T): N 111.210 111.210 118.535 -7.325 RESID 51 (T): HA 3.980 3.980 4.554 -0.574 RESID 51 (T): C 175.588 175.588 172.272 3.316 RESID 51 (T): CA 62.223 62.223 61.524 0.699 RESID 51 (T): CB 68.346 68.346 72.303 -3.957 RESID 51 (T): H 7.882 7.882 8.086 -0.204 RESID 52 (H): N 115.544 115.544 120.345 -4.801 RESID 52 (H): HA 3.712 3.712 5.274 -1.562 RESID 52 (H): C 177.717 177.717 175.428 2.289 RESID 52 (H): CA 54.860 54.860 54.808 0.052 RESID 52 (H): CB 26.388 26.388 30.012 -3.623 RESID 52 (H): H 7.791 7.791 8.464 -0.673 RESID 53 (E): N 117.517 117.517 123.607 -6.090 RESID 53 (E): HA 4.298 4.298 4.744 -0.446 RESID 53 (E): C 176.958 176.958 176.595 0.363 RESID 53 (E): CA 55.403 55.403 55.196 0.207 RESID 53 (E): CB 31.588 31.588 33.323 -1.735 RESID 53 (E): H 6.795 6.795 8.830 -2.035 RESID 54 (T): N 111.182 111.182 116.642 -5.460 RESID 54 (T): HA 5.648 5.648 4.325 1.323 RESID 54 (T): C 177.234 177.234 174.334 2.900 RESID 54 (T): CA 59.894 59.894 61.053 -1.159 RESID 54 (T): H 8.139 8.139 8.672 -0.533 RESID 55 (A): HA 4.403 4.403 4.047 0.356 RESID 55 (A): C 176.601 176.601 177.972 -1.371 RESID 55 (A): CA 51.079 51.079 53.075 -1.996 RESID 55 (A): CB 23.285 23.285 19.074 4.211 RESID 56 (F): N 118.058 118.058 114.309 3.749 RESID 56 (F): HA 5.678 5.678 4.559 1.119 RESID 56 (F): C 175.962 175.962 174.795 1.167 RESID 56 (F): CA 56.008 56.008 58.818 -2.810 RESID 56 (F): CB 39.995 39.995 37.341 2.654 RESID 56 (F): H 8.523 8.523 8.329 0.194 RESID 57 (L): N 123.344 123.344 120.831 2.513 RESID 57 (L): HA 4.929 4.929 4.701 0.228 RESID 57 (L): C 175.584 175.584 174.633 0.951 RESID 57 (L): CA 53.463 53.463 54.863 -1.400 RESID 57 (L): CB 46.545 46.545 43.600 2.945 RESID 57 (L): H 8.579 8.579 7.561 1.018 RESID 58 (G): N 108.499 108.499 107.216 1.283 RESID 58 (G): CA 43.755 43.755 44.291 -0.536 RESID 58 (G): H 9.318 9.318 7.264 2.054 RESID 59 (P): HA 4.048 4.048 4.953 -0.905 RESID 59 (P): C 173.763 173.763 174.696 -0.933 RESID 59 (P): CA 64.770 64.770 60.476 4.294 RESID 59 (P): CB 31.889 31.889 35.767 -3.878 RESID 60 (K): HA 4.191 4.191 4.592 -0.401 RESID 60 (K): C 174.842 174.842 176.664 -1.822 RESID 60 (K): CA 57.875 57.875 56.038 1.837 RESID 60 (K): CB 31.576 31.576 32.932 -1.356 RESID 61 (D): N 117.768 117.768 125.168 -7.400 RESID 61 (D): HA 4.973 4.973 4.397 0.576 RESID 61 (D): C 178.178 178.178 177.900 0.278 RESID 61 (D): CA 54.687 54.687 55.424 -0.737 RESID 61 (D): CB 43.555 43.555 39.810 3.745 RESID 61 (D): H 7.722 7.722 8.831 -1.109 RESID 62 (I): N 114.244 114.244 121.773 -7.529 RESID 62 (I): HA 4.891 4.891 3.507 1.384 RESID 62 (I): C 178.027 178.027 177.627 0.400 RESID 62 (I): CA 59.994 59.994 64.466 -4.473 RESID 62 (I): CB 40.652 40.652 36.974 3.679 RESID 62 (I): H 6.784 6.784 7.989 -1.205 RESID 63 (F): N 119.819 119.819 119.796 0.023 RESID 63 (F): HA 5.214 5.214 4.296 0.918 RESID 63 (F): CA 54.735 54.735 60.018 -5.283 RESID 63 (F): CB 42.122 42.122 38.839 3.283 RESID 63 (F): H 8.734 8.734 7.651 1.083 RESID 64 (P): HA 4.771 4.771 4.371 0.400 RESID 64 (P): C 174.036 174.036 178.317 -4.281 RESID 64 (P): CA 64.474 64.474 64.633 -0.159 RESID 64 (P): CB 32.662 32.662 33.304 -0.642 RESID 65 (Y): N 124.335 124.335 121.652 2.683 RESID 65 (Y): HA 4.530 4.530 4.308 0.222 RESID 65 (Y): C 173.944 173.944 177.381 -3.437 RESID 65 (Y): CA 61.205 61.205 61.087 0.118 RESID 65 (Y): CB 38.844 38.844 38.324 0.520 RESID 65 (Y): H 8.359 8.359 8.049 0.310 RESID 66 (S): N 114.836 114.836 112.099 2.737 RESID 66 (S): HA 3.505 3.505 4.377 -0.872 RESID 66 (S): C 173.697 173.697 175.415 -1.718 RESID 66 (S): CA 63.078 63.078 59.669 3.409 RESID 66 (S): CB 62.223 62.223 63.031 -0.808 RESID 66 (S): H 8.974 8.974 7.715 1.259 RESID 67 (E): N 118.013 118.013 118.644 -0.631 RESID 67 (E): HA 4.210 4.210 4.183 0.027 RESID 67 (E): C 174.961 174.961 177.503 -2.542 RESID 67 (E): CA 58.330 58.330 57.934 0.396 RESID 67 (E): CB 30.205 30.205 31.086 -0.881 RESID 67 (E): H 8.817 8.817 7.900 0.917 RESID 68 (N): N 113.942 113.942 111.108 2.834 RESID 68 (N): HA 5.015 5.015 5.035 -0.020 RESID 68 (N): C 176.626 176.626 176.074 0.552 RESID 68 (N): CA 53.768 53.768 51.316 2.452 RESID 68 (N): CB 41.948 41.948 39.257 2.691 RESID 68 (N): H 7.448 7.448 7.689 -0.241 RESID 69 (K): N 124.584 124.584 121.563 3.021 RESID 69 (K): HA 3.794 3.794 3.993 -0.199 RESID 69 (K): C 173.330 173.330 175.316 -1.986 RESID 69 (K): CA 61.225 61.225 57.670 3.555 RESID 69 (K): H 7.592 7.592 8.607 -1.015 RESID 70 (E): N 118.408 118.408 117.806 0.602 RESID 70 (E): HA 4.005 4.005 4.838 -0.833 RESID 70 (E): C 174.588 174.588 173.465 1.123 RESID 70 (E): CA 58.695 58.695 52.933 5.762 RESID 70 (E): CB 28.928 28.928 30.988 -2.060 RESID 70 (E): H 8.478 8.478 8.239 0.239 RESID 71 (K): HA 3.847 3.847 4.415 -0.568 RESID 71 (K): C 173.420 173.420 175.286 -1.866 RESID 71 (K): CA 58.718 58.718 55.379 3.339 RESID 71 (K): CB 32.964 32.964 33.784 -0.820 RESID 72 (Y): N 112.358 112.358 122.979 -10.621 RESID 72 (Y): HA 4.790 4.790 4.294 0.496 RESID 72 (Y): C 174.442 174.442 176.139 -1.697 RESID 72 (Y): CA 55.287 55.287 59.267 -3.981 RESID 72 (Y): CB 37.244 37.244 38.445 -1.201 RESID 72 (Y): H 7.341 7.341 8.234 -0.893 RESID 73 (G): N 110.612 110.612 107.872 2.740 RESID 73 (G): C 177.982 177.982 173.501 4.481 RESID 73 (G): CA 46.623 46.623 44.420 2.203 RESID 73 (G): H 8.076 8.076 8.116 -0.040 RESID 74 (K): N 121.009 121.009 120.762 0.247 RESID 74 (K): CA 53.465 53.465 54.208 -0.743 RESID 74 (K): CB 32.440 32.440 32.796 -0.356 RESID 74 (K): H 7.411 7.411 7.883 -0.472 RESID 75 (P): HA 4.452 4.452 4.322 0.130 RESID 75 (P): C 174.959 174.959 178.005 -3.046 RESID 75 (P): CA 62.861 62.861 64.469 -1.607 RESID 75 (P): CB 32.407 32.407 31.677 0.730 RESID 76 (N): N 121.045 121.045 119.331 1.714 RESID 76 (N): HA 4.445 4.445 4.393 0.052 RESID 76 (N): C 174.145 174.145 174.690 -0.545 RESID 76 (N): CA 55.701 55.701 52.847 2.854 RESID 76 (N): H 8.474 8.474 8.821 -0.347 RESID 77 (K): N 111.466 111.466 120.493 -9.027 RESID 77 (K): HA 4.369 4.369 4.174 0.195 RESID 77 (K): C 173.881 173.881 176.680 -2.799 RESID 77 (K): CA 55.995 55.995 56.353 -0.358 RESID 77 (K): CB 32.538 32.538 32.344 0.193 RESID 77 (K): H 8.543 8.543 7.903 0.640 RESID 78 (R): N 122.233 122.233 119.778 2.455 RESID 78 (R): HA 4.286 4.286 4.010 0.276 RESID 78 (R): C 173.652 173.652 174.673 -1.021 RESID 78 (R): CA 55.780 55.780 57.146 -1.366 RESID 78 (R): CB 29.554 29.554 29.518 0.036 RESID 78 (R): H 8.864 8.864 8.818 0.046 RESID 79 (K): N 128.197 128.197 119.045 9.152 RESID 79 (K): HA 4.221 4.221 4.558 -0.337 RESID 79 (K): C 174.336 174.336 175.900 -1.564 RESID 79 (K): CA 58.986 58.986 55.218 3.768 RESID 79 (K): CB 32.072 32.072 32.804 -0.732 RESID 79 (K): H 8.927 8.927 8.152 0.775 RESID 80 (G): N 114.730 114.730 110.147 4.583 RESID 80 (G): C 176.536 176.536 175.120 1.416 RESID 80 (G): CA 45.992 45.992 45.962 0.031 RESID 80 (G): H 8.943 8.943 8.270 0.673 RESID 81 (F): N 123.770 123.770 120.512 3.258 RESID 81 (F): HA 3.336 3.336 4.276 -0.940 RESID 81 (F): C 174.037 174.037 176.192 -2.155 RESID 81 (F): CA 63.094 63.094 60.285 2.809 RESID 81 (F): CB 39.823 39.823 38.474 1.349 RESID 81 (F): H 8.281 8.281 8.278 0.003 RESID 82 (N): N 119.812 119.812 116.598 3.214 RESID 82 (N): HA 4.458 4.458 4.306 0.152 RESID 82 (N): C 171.290 171.290 176.432 -5.142 RESID 82 (N): CA 56.060 56.060 56.032 0.028 RESID 82 (N): CB 36.390 36.390 38.362 -1.972 RESID 82 (N): H 9.145 9.145 8.490 0.655 RESID 83 (E): N 124.411 124.411 119.012 5.399 RESID 83 (E): HA 4.186 4.186 3.987 0.199 RESID 83 (E): C 172.222 172.222 178.722 -6.500 RESID 83 (E): CA 60.922 60.922 59.132 1.790 RESID 83 (E): CB 28.132 28.132 29.968 -1.836 RESID 83 (E): H 9.560 9.560 8.183 1.377 RESID 84 (G): N 111.388 111.388 106.663 4.725 RESID 84 (G): C 176.445 176.445 174.869 1.576 RESID 84 (G): CA 46.727 46.727 46.541 0.186 RESID 84 (G): H 8.364 8.364 7.270 1.094 RESID 85 (L): N 121.153 121.153 120.888 0.265 RESID 85 (L): HA 4.236 4.236 4.284 -0.048 RESID 85 (L): C 172.285 172.285 177.688 -5.403 RESID 85 (L): CA 56.795 56.795 56.805 -0.010 RESID 85 (L): CB 41.113 41.113 42.796 -1.683 RESID 85 (L): H 8.294 8.294 7.743 0.551 RESID 86 (W): N 118.898 118.898 118.647 0.251 RESID 86 (W): HA 4.161 4.161 4.330 -0.169 RESID 86 (W): C 171.741 171.741 176.455 -4.714 RESID 86 (W): CA 62.153 62.153 58.470 3.683 RESID 86 (W): CB 28.424 28.424 29.795 -1.371 RESID 86 (W): H 7.783 7.783 7.333 0.450 RESID 87 (E): N 120.718 120.718 119.743 0.975 RESID 87 (E): HA 3.416 3.416 4.676 -1.260 RESID 87 (E): C 172.957 172.957 174.977 -2.020 RESID 87 (E): CA 60.122 60.122 53.253 6.869 RESID 87 (E): CB 31.021 31.021 30.487 0.534 RESID 87 (E): H 8.779 8.779 7.535 1.244 RESID 88 (I): HA 2.478 2.478 4.266 -1.788 RESID 88 (I): C 177.873 177.873 177.379 0.494 RESID 88 (I): CA 65.248 65.248 62.205 3.043 RESID 88 (I): CB 37.327 37.327 38.447 -1.120 RESID 89 (D): N 114.411 114.411 118.914 -4.503 RESID 89 (D): HA 4.589 4.589 4.442 0.147 RESID 89 (D): C 174.207 174.207 177.279 -3.072 RESID 89 (D): CA 54.740 54.740 56.303 -1.563 RESID 89 (D): CB 42.473 42.473 40.332 2.141 RESID 89 (D): H 5.911 5.911 7.731 -1.820 RESID 90 (N): N 114.358 114.358 111.376 2.982 RESID 90 (N): HA 4.420 4.420 4.432 -0.012 RESID 90 (N): C 176.991 176.991 177.483 -0.492 RESID 90 (N): CA 54.855 54.855 55.827 -0.972 RESID 90 (N): CB 40.582 40.582 38.479 2.103 RESID 90 (N): H 7.480 7.480 7.603 -0.123 RESID 91 (N): N 119.185 119.185 115.443 3.742 RESID 91 (N): HA 5.006 5.006 4.781 0.225 RESID 91 (N): CA 51.624 51.624 53.947 -2.323 RESID 91 (N): CB 38.752 38.752 38.880 -0.128 RESID 91 (N): H 9.238 9.238 7.820 1.418 RESID 92 (P): HA 4.296 4.296 4.128 0.168 RESID 92 (P): C 173.690 173.690 175.881 -2.191 RESID 92 (P): CA 64.714 64.714 63.955 0.759 RESID 92 (P): CB 31.781 31.781 32.970 -1.189 N HA C CA CB H RESID 4 (S): 0.941 -0.197 6.188 0.178 -1.466 0.468 RESID 5 (M): 3.687 -0.114 -0.651 0.495 -2.187 -0.699 RESID 6 (T): -0.588 -0.509 4.001 2.735 0.089 0.090 RESID 7 (R): ----- -0.000 -0.123 -0.283 -0.249 ----- RESID 8 (D): -2.318 0.339 2.950 -0.380 ----- -0.575 RESID 9 (F): 1.938 -0.341 2.556 1.350 -1.164 0.509 RESID 10 (K): 2.195 ----- ----- -2.462 -0.940 0.481 RESID 11 (P): ----- -1.536 -1.273 3.716 -3.465 ----- RESID 12 (G): 4.994 ----- 4.474 2.214 ----- 0.702 RESID 13 (D): -5.743 -0.248 1.542 3.822 -2.769 -0.287 RESID 14 (L): -4.498 0.280 -2.435 0.931 -1.389 0.696 RESID 15 (I): -6.648 1.073 0.242 -0.037 4.575 0.258 RESID 16 (F): -13.265 1.150 -0.035 -1.267 4.865 0.617 RESID 17 (A): -1.152 1.671 -1.622 -1.616 ----- 1.330 RESID 18 (K): 6.081 0.000 4.029 1.710 3.137 1.707 RESID 19 (M): ----- 0.092 1.067 -0.768 2.366 ----- RESID 20 (K): 7.232 ----- ----- 2.529 -0.288 0.517 RESID 21 (G): ----- ----- 3.903 2.305 ----- ----- RESID 22 (Y): ----- -0.382 ----- -2.163 2.942 ----- RESID 23 (P): ----- -0.406 -0.681 0.334 -4.153 ----- RESID 24 (H): 0.619 -1.150 1.773 6.649 -2.527 -0.547 RESID 25 (W): -1.070 -0.879 ----- -2.857 2.789 0.436 RESID 26 (P): ----- -0.534 0.483 1.649 -2.906 ----- RESID 27 (A): 7.817 0.587 0.131 1.525 2.686 1.164 RESID 28 (R): 1.650 0.973 0.679 -1.132 4.980 0.368 RESID 29 (V): ----- -0.145 1.414 0.880 -1.338 ----- RESID 30 (D): 16.161 0.536 -0.809 -0.532 2.988 0.522 RESID 31 (E): -5.784 0.443 -0.911 -1.077 ----- -0.919 RESID 32 (V): 4.921 0.400 ----- -2.739 1.679 0.630 RESID 33 (P): ----- 0.249 -2.372 -0.831 0.132 ----- RESID 34 (D): -0.529 -0.227 1.852 0.826 -0.298 0.650 RESID 35 (G): ----- ----- 4.153 1.714 ----- ----- RESID 36 (A): ----- 0.343 ----- 0.460 0.302 ----- RESID 37 (V): -3.758 -0.174 -0.014 -1.490 -0.150 -0.357 RESID 38 (K): 5.198 ----- -0.940 -2.070 -1.845 -0.085 RESID 40 (P): ----- -0.897 0.213 2.983 -0.025 ----- RESID 41 (T): ----- -0.393 3.868 1.575 0.469 ----- RESID 42 (N): -3.039 -0.316 2.617 6.191 0.405 0.174 RESID 43 (K): -12.668 0.183 0.648 -0.261 4.407 -1.272 RESID 44 (L): -7.225 0.608 ----- -3.035 3.857 0.705 RESID 45 (P): ----- -0.120 -0.957 -1.624 -1.982 ----- RESID 46 (I): 0.653 0.947 1.418 -5.619 ----- 0.125 RESID 47 (F): 10.451 0.690 1.786 -1.404 0.679 1.241 RESID 48 (F): 7.997 -0.212 1.085 -2.784 2.438 0.546 RESID 49 (F): 3.489 -0.484 -0.226 4.358 -2.634 1.013 RESID 50 (G): 6.021 ----- 2.336 2.818 ----- 2.143 RESID 51 (T): -7.325 -0.574 3.316 0.699 -3.957 -0.204 RESID 52 (H): -4.801 -1.562 2.289 0.052 -3.623 -0.673 RESID 53 (E): -6.090 -0.446 0.363 0.207 -1.735 -2.035 RESID 54 (T): -5.460 1.323 2.900 -1.159 ----- -0.533 RESID 55 (A): ----- 0.356 -1.371 -1.996 4.211 ----- RESID 56 (F): 3.749 1.119 1.167 -2.810 2.654 0.194 RESID 57 (L): 2.513 0.228 0.951 -1.400 2.945 1.018 RESID 58 (G): 1.283 ----- ----- -0.536 ----- 2.054 RESID 59 (P): ----- -0.905 -0.933 4.294 -3.878 ----- RESID 60 (K): ----- -0.401 -1.822 1.837 -1.356 ----- RESID 61 (D): -7.400 0.576 0.278 -0.737 3.745 -1.109 RESID 62 (I): -7.529 1.384 0.400 -4.473 3.679 -1.205 RESID 63 (F): 0.023 0.918 ----- -5.283 3.283 1.083 RESID 64 (P): ----- 0.400 -4.281 -0.159 -0.642 ----- RESID 65 (Y): 2.683 0.222 -3.437 0.118 0.520 0.310 RESID 66 (S): 2.737 -0.872 -1.718 3.409 -0.808 1.259 RESID 67 (E): -0.631 0.027 -2.542 0.396 -0.881 0.917 RESID 68 (N): 2.834 -0.020 0.552 2.452 2.691 -0.241 RESID 69 (K): 3.021 -0.199 -1.986 3.555 ----- -1.015 RESID 70 (E): 0.602 -0.833 1.123 5.762 -2.060 0.239 RESID 71 (K): ----- -0.568 -1.866 3.339 -0.820 ----- RESID 72 (Y): -10.621 0.496 -1.697 -3.981 -1.201 -0.893 RESID 73 (G): 2.740 ----- 4.481 2.203 ----- -0.040 RESID 74 (K): 0.247 ----- ----- -0.743 -0.356 -0.472 RESID 75 (P): ----- 0.130 -3.046 -1.607 0.730 ----- RESID 76 (N): 1.714 0.052 -0.545 2.854 ----- -0.347 RESID 77 (K): -9.027 0.195 -2.799 -0.358 0.193 0.640 RESID 78 (R): 2.455 0.276 -1.021 -1.366 0.036 0.046 RESID 79 (K): 9.152 -0.337 -1.564 3.768 -0.732 0.775 RESID 80 (G): 4.583 ----- 1.416 0.031 ----- 0.673 RESID 81 (F): 3.258 -0.940 -2.155 2.809 1.349 0.003 RESID 82 (N): 3.214 0.152 -5.142 0.028 -1.972 0.655 RESID 83 (E): 5.399 0.199 -6.500 1.790 -1.836 1.377 RESID 84 (G): 4.725 ----- 1.576 0.186 ----- 1.094 RESID 85 (L): 0.265 -0.048 -5.403 -0.010 -1.683 0.551 RESID 86 (W): 0.251 -0.169 -4.714 3.683 -1.371 0.450 RESID 87 (E): 0.975 -1.260 -2.020 6.869 0.534 1.244 RESID 88 (I): ----- -1.788 0.494 3.043 -1.120 ----- RESID 89 (D): -4.503 0.147 -3.072 -1.563 2.141 -1.820 RESID 90 (N): 2.982 -0.012 -0.492 -0.972 2.103 -0.123 RESID 91 (N): 3.742 0.225 ----- -2.323 -0.128 1.418 RESID 92 (P): ----- 0.168 -2.191 0.759 -1.189 ----- DATA CS_STAT_INFO N RMS: 5.545 ppm Count: 66 Average Difference: -0.387 +/- 5.574 ppm DATA CS_STAT_INFO HA RMS: 0.675 ppm Count: 94 Average Difference: 0.044 +/- 0.677 ppm DATA CS_STAT_INFO C RMS: 2.540 ppm Count: 78 Average Difference: -0.080 +/- 2.556 ppm DATA CS_STAT_INFO CA RMS: 2.571 ppm Count: 89 Average Difference: -0.477 +/- 2.541 ppm DATA CS_STAT_INFO CB RMS: 2.352 ppm Count: 73 Average Difference: -0.185 +/- 2.361 ppm DATA CS_STAT_INFO HN RMS: 0.895 ppm Count: 66 Average Difference: -0.267 +/- 0.861 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.588 4.500 RESID 3 (G): CA 45.330 45.330 46.231 -0.901 RESID 4 (S): N 115.847 115.847 110.271 5.576 RESID 4 (S): HA 4.480 4.480 4.753 -0.273 RESID 4 (S): C 177.991 177.991 172.026 5.965 RESID 4 (S): CA 58.742 58.742 57.988 0.754 RESID 4 (S): CB 63.820 63.820 65.804 -1.984 RESID 4 (S): H 8.207 8.207 7.817 0.390 RESID 5 (M): N 125.867 125.867 120.699 5.168 RESID 5 (M): HA 4.580 4.580 4.754 -0.174 RESID 5 (M): C 174.825 174.825 175.784 -0.959 RESID 5 (M): CA 54.733 54.733 53.582 1.151 RESID 5 (M): CB 33.527 33.527 35.674 -2.147 RESID 5 (M): H 8.148 8.148 8.714 -0.566 RESID 6 (T): N 115.828 115.828 116.720 -0.892 RESID 6 (T): HA 3.903 3.903 4.371 -0.468 RESID 6 (T): C 176.930 176.930 173.120 3.810 RESID 6 (T): CA 63.034 63.034 62.212 0.822 RESID 6 (T): CB 69.308 69.308 68.706 0.602 RESID 6 (T): H 8.408 8.408 8.496 -0.088 RESID 7 (R): HA 4.276 4.276 4.250 0.026 RESID 7 (R): C 176.546 176.546 176.019 0.527 RESID 7 (R): CA 55.813 55.813 56.630 -0.817 RESID 7 (R): CB 30.556 30.556 30.332 0.224 RESID 8 (D): N 121.762 121.762 125.550 -3.788 RESID 8 (D): HA 4.537 4.537 4.223 0.314 RESID 8 (D): C 177.750 177.750 175.445 2.305 RESID 8 (D): CA 54.117 54.117 54.590 -0.473 RESID 8 (D): H 8.066 8.066 8.344 -0.278 RESID 9 (F): N 119.991 119.991 118.233 1.758 RESID 9 (F): HA 4.734 4.734 4.759 -0.025 RESID 9 (F): C 176.838 176.838 175.614 1.224 RESID 9 (F): CA 58.303 58.303 56.562 1.741 RESID 9 (F): CB 41.594 41.594 40.847 0.747 RESID 9 (F): H 8.103 8.103 7.569 0.534 RESID 10 (K): N 122.957 122.957 121.961 0.996 RESID 10 (K): CA 53.167 53.167 56.215 -3.048 RESID 10 (K): CB 33.495 33.495 31.869 1.626 RESID 10 (K): H 9.087 9.087 8.629 0.458 RESID 11 (P): HA 3.903 3.903 5.013 -1.110 RESID 11 (P): C 173.988 173.988 174.749 -0.761 RESID 11 (P): CA 63.874 63.874 61.082 2.792 RESID 11 (P): CB 31.623 31.623 35.117 -3.494 RESID 12 (G): N 115.413 115.413 110.621 4.792 RESID 12 (G): C 176.966 176.966 172.539 4.427 RESID 12 (G): CA 44.651 44.651 42.286 2.365 RESID 12 (G): H 9.667 9.667 9.049 0.618 RESID 13 (D): N 122.208 122.208 128.631 -6.423 RESID 13 (D): HA 4.601 4.601 4.660 -0.059 RESID 13 (D): C 176.244 176.244 174.276 1.968 RESID 13 (D): CA 55.870 55.870 52.163 3.707 RESID 13 (D): CB 40.794 40.794 42.514 -1.720 RESID 13 (D): H 8.303 8.303 8.556 -0.253 RESID 14 (L): N 121.306 121.306 126.454 -5.148 RESID 14 (L): HA 4.982 4.982 4.562 0.420 RESID 14 (L): C 173.461 173.461 176.171 -2.710 RESID 14 (L): CA 54.516 54.516 53.989 0.527 RESID 14 (L): CB 40.999 40.999 41.997 -0.998 RESID 14 (L): H 8.618 8.618 7.814 0.804 RESID 15 (I): N 118.806 118.806 125.567 -6.761 RESID 15 (I): HA 5.356 5.356 4.322 1.034 RESID 15 (I): C 175.982 175.982 175.907 0.075 RESID 15 (I): CA 60.481 60.481 59.827 0.654 RESID 15 (I): CB 44.142 44.142 40.590 3.552 RESID 15 (I): H 8.864 8.864 8.625 0.239 RESID 16 (F): N 112.472 112.472 122.909 -10.437 RESID 16 (F): HA 5.306 5.306 4.400 0.906 RESID 16 (F): C 176.239 176.239 176.296 -0.057 RESID 16 (F): CA 58.603 58.603 58.816 -0.212 RESID 16 (F): CB 43.305 43.305 37.949 5.356 RESID 16 (F): H 9.411 9.411 8.566 0.845 RESID 17 (A): N 123.889 123.889 125.873 -1.984 RESID 17 (A): HA 5.348 5.348 3.563 1.785 RESID 17 (A): C 174.426 174.426 176.280 -1.854 RESID 17 (A): CA 50.062 50.062 51.723 -1.661 RESID 17 (A): H 9.658 9.658 8.574 1.084 RESID 18 (K): N 127.760 127.760 120.711 7.049 RESID 18 (K): HA 4.697 4.697 4.711 -0.014 RESID 18 (K): C 178.554 178.554 174.414 4.140 RESID 18 (K): CA 53.893 53.893 52.256 1.637 RESID 18 (K): CB 35.291 35.291 32.710 2.581 RESID 18 (K): H 9.421 9.421 7.340 2.081 RESID 19 (M): HA 4.656 4.656 4.356 0.300 RESID 19 (M): C 175.741 175.741 174.863 0.878 RESID 19 (M): CA 53.916 53.916 54.768 -0.852 RESID 19 (M): CB 35.799 35.799 33.661 2.138 RESID 20 (K): N 124.062 124.062 119.178 4.884 RESID 20 (K): CA 58.585 58.585 57.239 1.345 RESID 20 (K): CB 31.978 31.978 32.510 -0.532 RESID 20 (K): H 8.645 8.645 8.151 0.494 RESID 21 (G): C 176.205 176.205 172.068 4.137 RESID 21 (G): CA 45.142 45.142 41.574 3.568 RESID 22 (Y): HA 4.573 4.573 4.831 -0.258 RESID 22 (Y): CA 55.748 55.748 57.888 -2.140 RESID 22 (Y): CB 41.331 41.331 38.131 3.200 RESID 23 (P): HA 4.759 4.759 4.875 -0.116 RESID 23 (P): C 174.587 174.587 175.227 -0.640 RESID 23 (P): CA 62.072 62.072 61.234 0.838 RESID 23 (P): CB 31.077 31.077 34.917 -3.840 RESID 24 (H): N 119.190 119.190 114.810 4.380 RESID 24 (H): HA 3.983 3.983 5.621 -1.638 RESID 24 (H): C 175.555 175.555 173.884 1.671 RESID 24 (H): CA 60.973 60.973 54.234 6.739 RESID 24 (H): CB 30.689 30.689 32.649 -1.960 RESID 24 (H): H 8.158 8.158 8.354 -0.196 RESID 25 (W): N 127.435 127.435 122.298 5.137 RESID 25 (W): HA 3.760 3.760 5.419 -1.659 RESID 25 (W): CA 55.890 55.890 56.724 -0.834 RESID 25 (W): CB 32.879 32.879 30.598 2.281 RESID 25 (W): H 9.211 9.211 8.799 0.412 RESID 26 (P): HA 4.217 4.217 4.561 -0.344 RESID 26 (P): C 176.279 176.279 176.177 0.102 RESID 26 (P): CA 63.140 63.140 61.608 1.532 RESID 26 (P): CB 32.171 32.171 34.351 -2.180 RESID 27 (A): N 130.162 130.162 123.055 7.107 RESID 27 (A): HA 4.981 4.981 4.218 0.763 RESID 27 (A): C 177.227 177.227 177.041 0.186 RESID 27 (A): CA 52.574 52.574 51.032 1.542 RESID 27 (A): CB 23.239 23.239 19.567 3.672 RESID 27 (A): H 9.394 9.394 8.136 1.258 RESID 28 (R): N 117.381 117.381 121.654 -4.273 RESID 28 (R): HA 5.421 5.421 4.449 0.972 RESID 28 (R): C 176.465 176.465 175.088 1.377 RESID 28 (R): CA 53.662 53.662 54.508 -0.846 RESID 28 (R): CB 35.058 35.058 30.710 4.348 RESID 28 (R): H 8.806 8.806 8.384 0.422 RESID 29 (V): HA 4.109 4.109 4.293 -0.184 RESID 29 (V): C 175.996 175.996 174.614 1.382 RESID 29 (V): CA 62.810 62.810 61.523 1.287 RESID 29 (V): CB 31.108 31.108 32.939 -1.831 RESID 30 (D): N 133.830 133.830 119.896 13.934 RESID 30 (D): HA 5.198 5.198 4.627 0.571 RESID 30 (D): C 176.207 176.207 177.419 -1.212 RESID 30 (D): CA 53.007 53.007 54.655 -1.648 RESID 30 (D): CB 44.130 44.130 41.355 2.775 RESID 30 (D): H 8.892 8.892 8.460 0.432 RESID 31 (E): N 115.905 115.905 120.483 -4.578 RESID 31 (E): HA 4.409 4.409 3.970 0.439 RESID 31 (E): C 175.192 175.192 176.121 -0.929 RESID 31 (E): CA 55.389 55.389 56.470 -1.081 RESID 31 (E): H 7.966 7.966 8.877 -0.911 RESID 32 (V): N 122.794 122.794 117.074 5.720 RESID 32 (V): HA 4.303 4.303 3.764 0.539 RESID 32 (V): CA 60.408 60.408 62.816 -2.408 RESID 32 (V): CB 32.333 32.333 30.528 1.805 RESID 32 (V): H 8.702 8.702 7.947 0.755 RESID 33 (P): HA 4.572 4.572 4.170 0.403 RESID 33 (P): C 175.366 175.366 178.012 -2.646 RESID 33 (P): CA 63.702 63.702 65.032 -1.330 RESID 33 (P): CB 32.736 32.736 31.954 0.782 RESID 34 (D): N 119.187 119.187 119.140 0.047 RESID 34 (D): HA 4.679 4.679 4.924 -0.245 RESID 34 (D): C 175.713 175.713 173.754 1.959 RESID 34 (D): CA 53.013 53.013 52.258 0.755 RESID 34 (D): CB 40.850 40.850 40.905 -0.055 RESID 34 (D): H 8.686 8.686 7.914 0.772 RESID 35 (G): C 177.458 177.458 172.902 4.556 RESID 35 (G): CA 45.507 45.507 43.887 1.620 RESID 36 (A): HA 4.404 4.404 4.356 0.048 RESID 36 (A): CA 52.010 52.010 51.833 0.177 RESID 36 (A): CB 19.909 19.909 19.749 0.160 RESID 37 (V): N 119.594 119.594 121.235 -1.641 RESID 37 (V): HA 3.932 3.932 4.179 -0.247 RESID 37 (V): C 175.966 175.966 176.023 -0.057 RESID 37 (V): CA 62.810 62.810 64.201 -1.391 RESID 37 (V): CB 32.267 32.267 32.935 -0.668 RESID 37 (V): H 8.037 8.037 8.678 -0.641 RESID 38 (K): N 125.676 125.676 121.083 4.593 RESID 38 (K): C 173.865 173.865 174.472 -0.607 RESID 38 (K): CA 54.278 54.278 56.648 -2.370 RESID 38 (K): CB 31.740 31.740 33.793 -2.053 RESID 38 (K): H 8.292 8.292 8.431 -0.139 RESID 40 (P): HA 4.387 4.387 5.234 -0.847 RESID 40 (P): C 175.535 175.535 175.311 0.224 RESID 40 (P): CA 62.330 62.330 59.667 2.663 RESID 40 (P): CB 32.086 32.086 31.758 0.328 RESID 41 (T): HA 4.027 4.027 4.495 -0.468 RESID 41 (T): C 176.795 176.795 173.079 3.716 RESID 41 (T): CA 63.693 63.693 62.214 1.479 RESID 41 (T): CB 69.370 69.370 69.023 0.347 RESID 42 (N): N 118.513 118.513 121.932 -3.419 RESID 42 (N): HA 4.530 4.530 5.283 -0.753 RESID 42 (N): C 177.230 177.230 174.868 2.362 RESID 42 (N): CA 56.373 56.373 50.319 6.054 RESID 42 (N): CB 37.618 37.618 38.179 -0.561 RESID 42 (N): H 8.752 8.752 8.737 0.015 RESID 43 (K): N 115.898 115.898 129.108 -13.210 RESID 43 (K): HA 4.710 4.710 4.733 -0.023 RESID 43 (K): C 177.032 177.032 175.504 1.528 RESID 43 (K): CA 54.957 54.957 54.400 0.557 RESID 43 (K): CB 36.600 36.600 32.983 3.617 RESID 43 (K): H 7.723 7.723 8.731 -1.008 RESID 44 (L): N 121.006 121.006 129.261 -8.255 RESID 44 (L): HA 5.000 5.000 4.209 0.791 RESID 44 (L): CA 51.842 51.842 55.277 -3.435 RESID 44 (L): CB 44.418 44.418 42.071 2.347 RESID 44 (L): H 9.063 9.063 8.589 0.474 RESID 45 (P): HA 4.392 4.392 4.452 -0.060 RESID 45 (P): C 177.051 177.051 178.693 -1.642 RESID 45 (P): CA 62.000 62.000 65.161 -3.161 RESID 45 (P): CB 30.737 30.737 32.536 -1.799 RESID 46 (I): N 125.996 125.996 124.333 1.663 RESID 46 (I): HA 4.564 4.564 4.144 0.420 RESID 46 (I): C 176.985 176.985 176.947 0.038 RESID 46 (I): CA 57.051 57.051 62.845 -5.794 RESID 46 (I): H 8.908 8.908 9.035 -0.127 RESID 47 (F): N 128.276 128.276 118.983 9.293 RESID 47 (F): HA 4.827 4.827 4.292 0.535 RESID 47 (F): C 177.835 177.835 176.351 1.484 RESID 47 (F): CA 56.099 56.099 58.372 -2.273 RESID 47 (F): CB 41.217 41.217 39.736 1.481 RESID 47 (F): H 8.739 8.739 7.442 1.297 RESID 48 (F): N 125.953 125.953 118.216 7.737 RESID 48 (F): HA 4.251 4.251 3.661 0.590 RESID 48 (F): C 175.869 175.869 173.715 2.154 RESID 48 (F): CA 56.744 56.744 59.873 -3.129 RESID 48 (F): CB 38.835 38.835 36.209 2.626 RESID 48 (F): H 8.545 8.545 7.840 0.705 RESID 49 (F): N 122.197 122.197 117.137 5.060 RESID 49 (F): HA 4.400 4.400 4.475 -0.075 RESID 49 (F): C 174.016 174.016 174.777 -0.761 RESID 49 (F): CA 59.916 59.916 57.450 2.466 RESID 49 (F): CB 39.799 39.799 40.446 -0.647 RESID 49 (F): H 8.619 8.619 7.439 1.180 RESID 50 (G): N 114.083 114.083 108.008 6.075 RESID 50 (G): C 175.636 175.636 173.175 2.461 RESID 50 (G): CA 46.718 46.718 43.955 2.763 RESID 50 (G): H 10.329 10.329 8.133 2.196 RESID 51 (T): N 111.210 111.210 121.063 -9.853 RESID 51 (T): HA 3.980 3.980 4.668 -0.688 RESID 51 (T): C 175.588 175.588 171.998 3.590 RESID 51 (T): CA 62.223 62.223 60.971 1.252 RESID 51 (T): CB 68.346 68.346 72.380 -4.034 RESID 51 (T): H 7.882 7.882 8.717 -0.835 RESID 52 (H): N 115.544 115.544 119.947 -4.403 RESID 52 (H): HA 3.712 3.712 5.367 -1.655 RESID 52 (H): C 177.717 177.717 175.225 2.492 RESID 52 (H): CA 54.860 54.860 54.519 0.341 RESID 52 (H): CB 26.388 26.388 30.040 -3.652 RESID 52 (H): H 7.791 7.791 8.520 -0.729 RESID 53 (E): N 117.517 117.517 123.763 -6.246 RESID 53 (E): HA 4.298 4.298 4.781 -0.483 RESID 53 (E): C 176.958 176.958 176.708 0.250 RESID 53 (E): CA 55.403 55.403 55.039 0.364 RESID 53 (E): CB 31.588 31.588 32.926 -1.338 RESID 53 (E): H 6.795 6.795 8.287 -1.492 RESID 54 (T): N 111.182 111.182 116.865 -5.683 RESID 54 (T): HA 5.648 5.648 4.302 1.346 RESID 54 (T): C 177.234 177.234 174.283 2.951 RESID 54 (T): CA 59.894 59.894 61.231 -1.337 RESID 54 (T): H 8.139 8.139 8.718 -0.579 RESID 55 (A): HA 4.403 4.403 4.064 0.339 RESID 55 (A): C 176.601 176.601 177.771 -1.170 RESID 55 (A): CA 51.079 51.079 52.988 -1.909 RESID 55 (A): CB 23.285 23.285 19.076 4.209 RESID 56 (F): N 118.058 118.058 113.058 5.000 RESID 56 (F): HA 5.678 5.678 4.618 1.060 RESID 56 (F): C 175.962 175.962 174.712 1.250 RESID 56 (F): CA 56.008 56.008 58.272 -2.264 RESID 56 (F): CB 39.995 39.995 37.592 2.403 RESID 56 (F): H 8.523 8.523 8.205 0.318 RESID 57 (L): N 123.344 123.344 120.665 2.679 RESID 57 (L): HA 4.929 4.929 4.645 0.284 RESID 57 (L): C 175.584 175.584 174.865 0.719 RESID 57 (L): CA 53.463 53.463 55.167 -1.704 RESID 57 (L): CB 46.545 46.545 44.110 2.435 RESID 57 (L): H 8.579 8.579 7.604 0.975 RESID 58 (G): N 108.499 108.499 107.111 1.388 RESID 58 (G): CA 43.755 43.755 45.064 -1.309 RESID 58 (G): H 9.318 9.318 7.175 2.143 RESID 59 (P): HA 4.048 4.048 4.940 -0.892 RESID 59 (P): C 173.763 173.763 174.704 -0.941 RESID 59 (P): CA 64.770 64.770 60.622 4.148 RESID 59 (P): CB 31.889 31.889 35.718 -3.829 RESID 60 (K): HA 4.191 4.191 4.628 -0.437 RESID 60 (K): C 174.842 174.842 176.636 -1.794 RESID 60 (K): CA 57.875 57.875 56.094 1.781 RESID 60 (K): CB 31.576 31.576 32.903 -1.327 RESID 61 (D): N 117.768 117.768 122.825 -5.057 RESID 61 (D): HA 4.973 4.973 4.319 0.654 RESID 61 (D): C 178.178 178.178 177.114 1.064 RESID 61 (D): CA 54.687 54.687 55.728 -1.041 RESID 61 (D): CB 43.555 43.555 39.885 3.670 RESID 61 (D): H 7.722 7.722 8.872 -1.150 RESID 62 (I): N 114.244 114.244 121.887 -7.643 RESID 62 (I): HA 4.891 4.891 3.299 1.592 RESID 62 (I): C 178.027 178.027 177.622 0.405 RESID 62 (I): CA 59.994 59.994 64.332 -4.338 RESID 62 (I): CB 40.652 40.652 36.978 3.674 RESID 62 (I): H 6.784 6.784 7.615 -0.831 RESID 63 (F): N 119.819 119.819 119.944 -0.125 RESID 63 (F): HA 5.214 5.214 4.194 1.020 RESID 63 (F): CA 54.735 54.735 60.104 -5.369 RESID 63 (F): CB 42.122 42.122 38.886 3.236 RESID 63 (F): H 8.734 8.734 7.515 1.219 RESID 64 (P): HA 4.771 4.771 4.293 0.478 RESID 64 (P): C 174.036 174.036 178.667 -4.631 RESID 64 (P): CA 64.474 64.474 64.514 -0.040 RESID 64 (P): CB 32.662 32.662 32.481 0.181 RESID 65 (Y): N 124.335 124.335 121.616 2.719 RESID 65 (Y): HA 4.530 4.530 4.324 0.206 RESID 65 (Y): C 173.944 173.944 177.355 -3.411 RESID 65 (Y): CA 61.205 61.205 60.675 0.530 RESID 65 (Y): CB 38.844 38.844 37.807 1.036 RESID 65 (Y): H 8.359 8.359 7.758 0.601 RESID 66 (S): N 114.836 114.836 112.267 2.569 RESID 66 (S): HA 3.505 3.505 4.330 -0.825 RESID 66 (S): C 173.697 173.697 175.418 -1.721 RESID 66 (S): CA 63.078 63.078 59.570 3.508 RESID 66 (S): CB 62.223 62.223 63.074 -0.851 RESID 66 (S): H 8.974 8.974 7.705 1.269 RESID 67 (E): N 118.013 118.013 118.576 -0.563 RESID 67 (E): HA 4.210 4.210 4.167 0.043 RESID 67 (E): C 174.961 174.961 177.466 -2.505 RESID 67 (E): CA 58.330 58.330 57.746 0.584 RESID 67 (E): CB 30.205 30.205 30.935 -0.730 RESID 67 (E): H 8.817 8.817 7.889 0.928 RESID 68 (N): N 113.942 113.942 112.042 1.900 RESID 68 (N): HA 5.015 5.015 5.001 0.014 RESID 68 (N): C 176.626 176.626 176.477 0.149 RESID 68 (N): CA 53.768 53.768 51.989 1.778 RESID 68 (N): CB 41.948 41.948 39.679 2.269 RESID 68 (N): H 7.448 7.448 7.751 -0.303 RESID 69 (K): N 124.584 124.584 120.588 3.996 RESID 69 (K): HA 3.794 3.794 3.902 -0.108 RESID 69 (K): C 173.330 173.330 174.888 -1.558 RESID 69 (K): CA 61.225 61.225 57.386 3.839 RESID 69 (K): H 7.592 7.592 8.692 -1.100 RESID 70 (E): N 118.408 118.408 117.711 0.697 RESID 70 (E): HA 4.005 4.005 4.804 -0.799 RESID 70 (E): C 174.588 174.588 173.672 0.916 RESID 70 (E): CA 58.695 58.695 52.999 5.696 RESID 70 (E): CB 28.928 28.928 30.659 -1.731 RESID 70 (E): H 8.478 8.478 7.940 0.538 RESID 71 (K): HA 3.847 3.847 4.344 -0.497 RESID 71 (K): C 173.420 173.420 175.471 -2.051 RESID 71 (K): CA 58.718 58.718 55.435 3.283 RESID 71 (K): CB 32.964 32.964 33.868 -0.904 RESID 72 (Y): N 112.358 112.358 122.180 -9.822 RESID 72 (Y): HA 4.790 4.790 4.307 0.483 RESID 72 (Y): C 174.442 174.442 175.959 -1.517 RESID 72 (Y): CA 55.287 55.287 59.136 -3.849 RESID 72 (Y): CB 37.244 37.244 38.377 -1.133 RESID 72 (Y): H 7.341 7.341 8.366 -1.025 RESID 73 (G): N 110.612 110.612 107.542 3.070 RESID 73 (G): C 177.982 177.982 173.366 4.616 RESID 73 (G): CA 46.623 46.623 44.464 2.159 RESID 73 (G): H 8.076 8.076 8.061 0.015 RESID 74 (K): N 121.009 121.009 120.977 0.032 RESID 74 (K): CA 53.465 53.465 54.400 -0.935 RESID 74 (K): CB 32.440 32.440 32.694 -0.254 RESID 74 (K): H 7.411 7.411 7.924 -0.513 RESID 75 (P): HA 4.452 4.452 4.276 0.176 RESID 75 (P): C 174.959 174.959 178.008 -3.049 RESID 75 (P): CA 62.861 62.861 64.591 -1.730 RESID 75 (P): CB 32.407 32.407 31.562 0.845 RESID 76 (N): N 121.045 121.045 119.199 1.846 RESID 76 (N): HA 4.445 4.445 4.484 -0.039 RESID 76 (N): C 174.145 174.145 174.703 -0.558 RESID 76 (N): CA 55.701 55.701 52.955 2.746 RESID 76 (N): H 8.474 8.474 9.054 -0.580 RESID 77 (K): N 111.466 111.466 120.813 -9.347 RESID 77 (K): HA 4.369 4.369 4.220 0.149 RESID 77 (K): C 173.881 173.881 176.155 -2.274 RESID 77 (K): CA 55.995 55.995 56.251 -0.256 RESID 77 (K): CB 32.538 32.538 32.288 0.250 RESID 77 (K): H 8.543 8.543 7.935 0.608 RESID 78 (R): N 122.233 122.233 120.400 1.833 RESID 78 (R): HA 4.286 4.286 3.965 0.321 RESID 78 (R): C 173.652 173.652 174.844 -1.192 RESID 78 (R): CA 55.780 55.780 57.553 -1.773 RESID 78 (R): CB 29.554 29.554 29.239 0.315 RESID 78 (R): H 8.864 8.864 8.604 0.260 RESID 79 (K): N 128.197 128.197 119.435 8.762 RESID 79 (K): HA 4.221 4.221 4.477 -0.256 RESID 79 (K): C 174.336 174.336 175.452 -1.116 RESID 79 (K): CA 58.986 58.986 55.872 3.114 RESID 79 (K): CB 32.072 32.072 33.165 -1.093 RESID 79 (K): H 8.927 8.927 7.825 1.102 RESID 80 (G): N 114.730 114.730 110.648 4.082 RESID 80 (G): C 176.536 176.536 174.441 2.095 RESID 80 (G): CA 45.992 45.992 45.280 0.712 RESID 80 (G): H 8.943 8.943 8.399 0.544 RESID 81 (F): N 123.770 123.770 118.361 5.409 RESID 81 (F): HA 3.336 3.336 4.363 -1.027 RESID 81 (F): C 174.037 174.037 176.387 -2.350 RESID 81 (F): CA 63.094 63.094 59.298 3.796 RESID 81 (F): CB 39.823 39.823 38.812 1.011 RESID 81 (F): H 8.281 8.281 7.881 0.400 RESID 82 (N): N 119.812 119.812 117.927 1.885 RESID 82 (N): HA 4.458 4.458 4.433 0.025 RESID 82 (N): C 171.290 171.290 176.831 -5.541 RESID 82 (N): CA 56.060 56.060 56.236 -0.176 RESID 82 (N): CB 36.390 36.390 38.461 -2.071 RESID 82 (N): H 9.145 9.145 8.372 0.773 RESID 83 (E): N 124.411 124.411 118.436 5.975 RESID 83 (E): HA 4.186 4.186 4.092 0.094 RESID 83 (E): C 172.222 172.222 178.586 -6.364 RESID 83 (E): CA 60.922 60.922 59.463 1.459 RESID 83 (E): CB 28.132 28.132 29.331 -1.199 RESID 83 (E): H 9.560 9.560 8.470 1.090 RESID 84 (G): N 111.388 111.388 106.734 4.654 RESID 84 (G): C 176.445 176.445 174.038 2.407 RESID 84 (G): CA 46.727 46.727 46.569 0.158 RESID 84 (G): H 8.364 8.364 7.338 1.026 RESID 85 (L): N 121.153 121.153 119.575 1.578 RESID 85 (L): HA 4.236 4.236 4.199 0.037 RESID 85 (L): C 172.285 172.285 177.660 -5.375 RESID 85 (L): CA 56.795 56.795 56.862 -0.067 RESID 85 (L): CB 41.113 41.113 43.077 -1.964 RESID 85 (L): H 8.294 8.294 7.307 0.987 RESID 86 (W): N 118.898 118.898 118.583 0.315 RESID 86 (W): HA 4.161 4.161 4.299 -0.138 RESID 86 (W): C 171.741 171.741 176.246 -4.505 RESID 86 (W): CA 62.153 62.153 58.605 3.548 RESID 86 (W): CB 28.424 28.424 29.476 -1.052 RESID 86 (W): H 7.783 7.783 7.600 0.183 RESID 87 (E): N 120.718 120.718 119.158 1.560 RESID 87 (E): HA 3.416 3.416 4.729 -1.313 RESID 87 (E): C 172.957 172.957 175.076 -2.119 RESID 87 (E): CA 60.122 60.122 53.203 6.919 RESID 87 (E): CB 31.021 31.021 30.332 0.689 RESID 87 (E): H 8.779 8.779 7.514 1.265 RESID 88 (I): HA 2.478 2.478 4.164 -1.686 RESID 88 (I): C 177.873 177.873 177.191 0.682 RESID 88 (I): CA 65.248 65.248 62.431 2.817 RESID 88 (I): CB 37.327 37.327 38.368 -1.041 RESID 89 (D): N 114.411 114.411 117.750 -3.339 RESID 89 (D): HA 4.589 4.589 4.489 0.100 RESID 89 (D): C 174.207 174.207 177.225 -3.018 RESID 89 (D): CA 54.740 54.740 56.382 -1.642 RESID 89 (D): CB 42.473 42.473 40.352 2.121 RESID 89 (D): H 5.911 5.911 7.993 -2.082 RESID 90 (N): N 114.358 114.358 112.747 1.611 RESID 90 (N): HA 4.420 4.420 4.433 -0.013 RESID 90 (N): C 176.991 176.991 177.486 -0.495 RESID 90 (N): CA 54.855 54.855 55.989 -1.135 RESID 90 (N): CB 40.582 40.582 38.015 2.567 RESID 90 (N): H 7.480 7.480 7.729 -0.249 RESID 91 (N): N 119.185 119.185 117.536 1.649 RESID 91 (N): HA 5.006 5.006 4.777 0.229 RESID 91 (N): CA 51.624 51.624 55.176 -3.552 RESID 91 (N): CB 38.752 38.752 39.062 -0.310 RESID 91 (N): H 9.238 9.238 7.941 1.297 RESID 92 (P): HA 4.296 4.296 4.672 -0.376 RESID 92 (P): C 173.690 173.690 175.394 -1.704 RESID 92 (P): CA 64.714 64.714 61.407 3.307 RESID 92 (P): CB 31.781 31.781 32.748 -0.967 N HA C CA CB H RESID 4 (S): 5.576 -0.273 5.965 0.754 -1.984 0.390 RESID 5 (M): 5.168 -0.174 -0.959 1.151 -2.147 -0.566 RESID 6 (T): -0.892 -0.468 3.810 0.822 0.602 -0.088 RESID 7 (R): ----- 0.026 0.527 -0.817 0.224 ----- RESID 8 (D): -3.788 0.314 2.305 -0.473 ----- -0.278 RESID 9 (F): 1.758 -0.025 1.224 1.741 0.747 0.534 RESID 10 (K): 0.996 ----- ----- -3.048 1.626 0.458 RESID 11 (P): ----- -1.110 -0.761 2.792 -3.494 ----- RESID 12 (G): 4.792 ----- 4.427 2.365 ----- 0.618 RESID 13 (D): -6.423 -0.059 1.968 3.707 -1.720 -0.253 RESID 14 (L): -5.148 0.420 -2.710 0.527 -0.998 0.804 RESID 15 (I): -6.761 1.034 0.075 0.654 3.552 0.239 RESID 16 (F): -10.437 0.906 -0.057 -0.212 5.356 0.845 RESID 17 (A): -1.984 1.785 -1.854 -1.661 ----- 1.084 RESID 18 (K): 7.049 -0.014 4.140 1.637 2.581 2.081 RESID 19 (M): ----- 0.300 0.878 -0.852 2.138 ----- RESID 20 (K): 4.884 ----- ----- 1.345 -0.532 0.494 RESID 21 (G): ----- ----- 4.137 3.568 ----- ----- RESID 22 (Y): ----- -0.258 ----- -2.140 3.200 ----- RESID 23 (P): ----- -0.116 -0.640 0.838 -3.840 ----- RESID 24 (H): 4.380 -1.638 1.671 6.739 -1.960 -0.196 RESID 25 (W): 5.137 -1.659 ----- -0.834 2.281 0.412 RESID 26 (P): ----- -0.344 0.102 1.532 -2.180 ----- RESID 27 (A): 7.107 0.763 0.186 1.542 3.672 1.258 RESID 28 (R): -4.273 0.972 1.377 -0.846 4.348 0.422 RESID 29 (V): ----- -0.184 1.382 1.287 -1.831 ----- RESID 30 (D): 13.934 0.571 -1.212 -1.648 2.775 0.432 RESID 31 (E): -4.578 0.439 -0.929 -1.081 ----- -0.911 RESID 32 (V): 5.720 0.539 ----- -2.408 1.805 0.755 RESID 33 (P): ----- 0.403 -2.646 -1.330 0.782 ----- RESID 34 (D): 0.047 -0.245 1.959 0.755 -0.055 0.772 RESID 35 (G): ----- ----- 4.556 1.620 ----- ----- RESID 36 (A): ----- 0.048 ----- 0.177 0.160 ----- RESID 37 (V): -1.641 -0.247 -0.057 -1.391 -0.668 -0.641 RESID 38 (K): 4.593 ----- -0.607 -2.370 -2.053 -0.139 RESID 40 (P): ----- -0.847 0.224 2.663 0.328 ----- RESID 41 (T): ----- -0.468 3.716 1.479 0.347 ----- RESID 42 (N): -3.419 -0.753 2.362 6.054 -0.561 0.015 RESID 43 (K): -13.210 -0.023 1.528 0.557 3.617 -1.008 RESID 44 (L): -8.255 0.791 ----- -3.435 2.347 0.474 RESID 45 (P): ----- -0.060 -1.642 -3.161 -1.799 ----- RESID 46 (I): 1.663 0.420 0.038 -5.794 ----- -0.127 RESID 47 (F): 9.293 0.535 1.484 -2.273 1.481 1.297 RESID 48 (F): 7.737 0.590 2.154 -3.129 2.626 0.705 RESID 49 (F): 5.060 -0.075 -0.761 2.466 -0.647 1.180 RESID 50 (G): 6.075 ----- 2.461 2.763 ----- 2.196 RESID 51 (T): -9.853 -0.688 3.590 1.252 -4.034 -0.835 RESID 52 (H): -4.403 -1.655 2.492 0.341 -3.652 -0.729 RESID 53 (E): -6.246 -0.483 0.250 0.364 -1.338 -1.492 RESID 54 (T): -5.683 1.346 2.951 -1.337 ----- -0.579 RESID 55 (A): ----- 0.339 -1.170 -1.909 4.209 ----- RESID 56 (F): 5.000 1.060 1.250 -2.264 2.403 0.318 RESID 57 (L): 2.679 0.284 0.719 -1.704 2.435 0.975 RESID 58 (G): 1.388 ----- ----- -1.309 ----- 2.143 RESID 59 (P): ----- -0.892 -0.941 4.148 -3.829 ----- RESID 60 (K): ----- -0.437 -1.794 1.781 -1.327 ----- RESID 61 (D): -5.057 0.654 1.064 -1.041 3.670 -1.150 RESID 62 (I): -7.643 1.592 0.405 -4.338 3.674 -0.831 RESID 63 (F): -0.125 1.020 ----- -5.369 3.236 1.219 RESID 64 (P): ----- 0.478 -4.631 -0.040 0.181 ----- RESID 65 (Y): 2.719 0.206 -3.411 0.530 1.036 0.601 RESID 66 (S): 2.569 -0.825 -1.721 3.508 -0.851 1.269 RESID 67 (E): -0.563 0.043 -2.505 0.584 -0.730 0.928 RESID 68 (N): 1.900 0.014 0.149 1.778 2.269 -0.303 RESID 69 (K): 3.996 -0.108 -1.558 3.839 ----- -1.100 RESID 70 (E): 0.697 -0.799 0.916 5.696 -1.731 0.538 RESID 71 (K): ----- -0.497 -2.051 3.283 -0.904 ----- RESID 72 (Y): -9.822 0.483 -1.517 -3.849 -1.133 -1.025 RESID 73 (G): 3.070 ----- 4.616 2.159 ----- 0.015 RESID 74 (K): 0.032 ----- ----- -0.935 -0.254 -0.513 RESID 75 (P): ----- 0.176 -3.049 -1.730 0.845 ----- RESID 76 (N): 1.846 -0.039 -0.558 2.746 ----- -0.580 RESID 77 (K): -9.347 0.149 -2.274 -0.256 0.250 0.608 RESID 78 (R): 1.833 0.321 -1.192 -1.773 0.315 0.260 RESID 79 (K): 8.762 -0.256 -1.116 3.114 -1.093 1.102 RESID 80 (G): 4.082 ----- 2.095 0.712 ----- 0.544 RESID 81 (F): 5.409 -1.027 -2.350 3.796 1.011 0.400 RESID 82 (N): 1.885 0.025 -5.541 -0.176 -2.071 0.773 RESID 83 (E): 5.975 0.094 -6.364 1.459 -1.199 1.090 RESID 84 (G): 4.654 ----- 2.407 0.158 ----- 1.026 RESID 85 (L): 1.578 0.037 -5.375 -0.067 -1.964 0.987 RESID 86 (W): 0.315 -0.138 -4.505 3.548 -1.052 0.183 RESID 87 (E): 1.560 -1.313 -2.119 6.919 0.689 1.265 RESID 88 (I): ----- -1.686 0.682 2.817 -1.041 ----- RESID 89 (D): -3.339 0.100 -3.018 -1.642 2.121 -2.082 RESID 90 (N): 1.611 -0.013 -0.495 -1.135 2.567 -0.249 RESID 91 (N): 1.649 0.229 ----- -3.552 -0.310 1.297 RESID 92 (P): ----- -0.376 -1.704 3.307 -0.967 ----- DATA CS_STAT_INFO N RMS: 5.501 ppm Count: 66 Average Difference: -0.504 +/- 5.520 ppm DATA CS_STAT_INFO HA RMS: 0.701 ppm Count: 94 Average Difference: 0.014 +/- 0.705 ppm DATA CS_STAT_INFO C RMS: 2.553 ppm Count: 78 Average Difference: -0.089 +/- 2.568 ppm DATA CS_STAT_INFO CA RMS: 2.582 ppm Count: 89 Average Difference: -0.395 +/- 2.566 ppm DATA CS_STAT_INFO CB RMS: 2.217 ppm Count: 73 Average Difference: -0.295 +/- 2.212 ppm DATA CS_STAT_INFO HN RMS: 0.917 ppm Count: 66 Average Difference: -0.293 +/- 0.876 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.590 4.498 RESID 3 (G): CA 45.330 45.330 43.624 1.706 RESID 4 (S): N 115.847 115.847 114.426 1.421 RESID 4 (S): HA 4.480 4.480 4.665 -0.185 RESID 4 (S): C 177.991 177.991 171.968 6.023 RESID 4 (S): CA 58.742 58.742 58.816 -0.074 RESID 4 (S): CB 63.820 63.820 65.180 -1.360 RESID 4 (S): H 8.207 8.207 7.449 0.758 RESID 5 (M): N 125.867 125.867 121.800 4.067 RESID 5 (M): HA 4.580 4.580 4.725 -0.145 RESID 5 (M): C 174.825 174.825 176.115 -1.290 RESID 5 (M): CA 54.733 54.733 54.211 0.522 RESID 5 (M): CB 33.527 33.527 35.988 -2.461 RESID 5 (M): H 8.148 8.148 8.820 -0.672 RESID 6 (T): N 115.828 115.828 116.144 -0.316 RESID 6 (T): HA 3.903 3.903 4.467 -0.564 RESID 6 (T): C 176.930 176.930 172.821 4.109 RESID 6 (T): CA 63.034 63.034 61.289 1.744 RESID 6 (T): CB 69.308 69.308 68.680 0.628 RESID 6 (T): H 8.408 8.408 8.474 -0.066 RESID 7 (R): HA 4.276 4.276 4.235 0.041 RESID 7 (R): C 176.546 176.546 176.327 0.219 RESID 7 (R): CA 55.813 55.813 56.401 -0.588 RESID 7 (R): CB 30.556 30.556 30.658 -0.102 RESID 8 (D): N 121.762 121.762 124.271 -2.509 RESID 8 (D): HA 4.537 4.537 4.167 0.370 RESID 8 (D): C 177.750 177.750 175.198 2.552 RESID 8 (D): CA 54.117 54.117 54.720 -0.603 RESID 8 (D): H 8.066 8.066 8.429 -0.363 RESID 9 (F): N 119.991 119.991 120.034 -0.043 RESID 9 (F): HA 4.734 4.734 4.972 -0.238 RESID 9 (F): C 176.838 176.838 175.265 1.573 RESID 9 (F): CA 58.303 58.303 57.597 0.706 RESID 9 (F): CB 41.594 41.594 40.849 0.745 RESID 9 (F): H 8.103 8.103 7.622 0.481 RESID 10 (K): N 122.957 122.957 123.798 -0.841 RESID 10 (K): CA 53.167 53.167 55.983 -2.816 RESID 10 (K): CB 33.495 33.495 31.956 1.539 RESID 10 (K): H 9.087 9.087 8.806 0.281 RESID 11 (P): HA 3.903 3.903 4.933 -1.030 RESID 11 (P): C 173.988 173.988 174.643 -0.655 RESID 11 (P): CA 63.874 63.874 61.390 2.484 RESID 11 (P): CB 31.623 31.623 35.135 -3.512 RESID 12 (G): N 115.413 115.413 111.038 4.375 RESID 12 (G): C 176.966 176.966 172.556 4.410 RESID 12 (G): CA 44.651 44.651 42.083 2.568 RESID 12 (G): H 9.667 9.667 8.936 0.731 RESID 13 (D): N 122.208 122.208 128.557 -6.349 RESID 13 (D): HA 4.601 4.601 5.030 -0.429 RESID 13 (D): C 176.244 176.244 174.419 1.825 RESID 13 (D): CA 55.870 55.870 52.030 3.840 RESID 13 (D): CB 40.794 40.794 42.794 -2.000 RESID 13 (D): H 8.303 8.303 8.424 -0.121 RESID 14 (L): N 121.306 121.306 126.725 -5.419 RESID 14 (L): HA 4.982 4.982 4.578 0.404 RESID 14 (L): C 173.461 173.461 176.346 -2.885 RESID 14 (L): CA 54.516 54.516 53.725 0.791 RESID 14 (L): CB 40.999 40.999 41.692 -0.693 RESID 14 (L): H 8.618 8.618 7.695 0.923 RESID 15 (I): N 118.806 118.806 125.718 -6.912 RESID 15 (I): HA 5.356 5.356 4.297 1.059 RESID 15 (I): C 175.982 175.982 175.934 0.048 RESID 15 (I): CA 60.481 60.481 61.354 -0.873 RESID 15 (I): CB 44.142 44.142 40.012 4.130 RESID 15 (I): H 8.864 8.864 8.521 0.343 RESID 16 (F): N 112.472 112.472 122.508 -10.036 RESID 16 (F): HA 5.306 5.306 4.475 0.831 RESID 16 (F): C 176.239 176.239 175.748 0.491 RESID 16 (F): CA 58.603 58.603 58.618 -0.015 RESID 16 (F): CB 43.305 43.305 37.426 5.879 RESID 16 (F): H 9.411 9.411 8.577 0.834 RESID 17 (A): N 123.889 123.889 126.481 -2.592 RESID 17 (A): HA 5.348 5.348 3.649 1.699 RESID 17 (A): C 174.426 174.426 176.353 -1.927 RESID 17 (A): CA 50.062 50.062 51.796 -1.734 RESID 17 (A): H 9.658 9.658 8.744 0.914 RESID 18 (K): N 127.760 127.760 121.033 6.727 RESID 18 (K): HA 4.697 4.697 4.720 -0.023 RESID 18 (K): C 178.554 178.554 174.513 4.041 RESID 18 (K): CA 53.893 53.893 52.149 1.744 RESID 18 (K): CB 35.291 35.291 32.625 2.666 RESID 18 (K): H 9.421 9.421 7.383 2.038 RESID 19 (M): HA 4.656 4.656 4.620 0.036 RESID 19 (M): C 175.741 175.741 174.801 0.940 RESID 19 (M): CA 53.916 53.916 54.787 -0.871 RESID 19 (M): CB 35.799 35.799 33.689 2.110 RESID 20 (K): N 124.062 124.062 117.799 6.263 RESID 20 (K): CA 58.585 58.585 56.059 2.526 RESID 20 (K): CB 31.978 31.978 33.180 -1.202 RESID 20 (K): H 8.645 8.645 8.069 0.576 RESID 21 (G): C 176.205 176.205 172.268 3.937 RESID 21 (G): CA 45.142 45.142 41.726 3.416 RESID 22 (Y): HA 4.573 4.573 4.725 -0.152 RESID 22 (Y): CA 55.748 55.748 57.681 -1.933 RESID 22 (Y): CB 41.331 41.331 37.861 3.470 RESID 23 (P): HA 4.759 4.759 5.006 -0.247 RESID 23 (P): C 174.587 174.587 175.194 -0.607 RESID 23 (P): CA 62.072 62.072 61.724 0.348 RESID 23 (P): CB 31.077 31.077 34.616 -3.539 RESID 24 (H): N 119.190 119.190 115.186 4.004 RESID 24 (H): HA 3.983 3.983 5.488 -1.505 RESID 24 (H): C 175.555 175.555 174.000 1.555 RESID 24 (H): CA 60.973 60.973 54.182 6.790 RESID 24 (H): CB 30.689 30.689 33.116 -2.427 RESID 24 (H): H 8.158 8.158 8.712 -0.554 RESID 25 (W): N 127.435 127.435 122.246 5.189 RESID 25 (W): HA 3.760 3.760 5.226 -1.466 RESID 25 (W): CA 55.890 55.890 57.390 -1.500 RESID 25 (W): CB 32.879 32.879 30.118 2.761 RESID 25 (W): H 9.211 9.211 8.672 0.539 RESID 26 (P): HA 4.217 4.217 4.631 -0.414 RESID 26 (P): C 176.279 176.279 175.815 0.464 RESID 26 (P): CA 63.140 63.140 61.782 1.358 RESID 26 (P): CB 32.171 32.171 34.396 -2.225 RESID 27 (A): N 130.162 130.162 121.948 8.214 RESID 27 (A): HA 4.981 4.981 4.404 0.577 RESID 27 (A): C 177.227 177.227 176.931 0.296 RESID 27 (A): CA 52.574 52.574 50.669 1.905 RESID 27 (A): CB 23.239 23.239 20.358 2.881 RESID 27 (A): H 9.394 9.394 8.079 1.315 RESID 28 (R): N 117.381 117.381 121.524 -4.143 RESID 28 (R): HA 5.421 5.421 4.261 1.160 RESID 28 (R): C 176.465 176.465 175.729 0.736 RESID 28 (R): CA 53.662 53.662 55.353 -1.691 RESID 28 (R): CB 35.058 35.058 29.981 5.077 RESID 28 (R): H 8.806 8.806 8.495 0.311 RESID 29 (V): HA 4.109 4.109 4.235 -0.126 RESID 29 (V): C 175.996 175.996 174.915 1.081 RESID 29 (V): CA 62.810 62.810 61.441 1.369 RESID 29 (V): CB 31.108 31.108 32.455 -1.347 RESID 30 (D): N 133.830 133.830 119.335 14.495 RESID 30 (D): HA 5.198 5.198 4.563 0.635 RESID 30 (D): C 176.207 176.207 177.646 -1.439 RESID 30 (D): CA 53.007 53.007 55.040 -2.033 RESID 30 (D): CB 44.130 44.130 40.666 3.464 RESID 30 (D): H 8.892 8.892 8.509 0.383 RESID 31 (E): N 115.905 115.905 121.242 -5.337 RESID 31 (E): HA 4.409 4.409 3.940 0.469 RESID 31 (E): C 175.192 175.192 176.078 -0.886 RESID 31 (E): CA 55.389 55.389 56.755 -1.366 RESID 31 (E): H 7.966 7.966 8.881 -0.915 RESID 32 (V): N 122.794 122.794 117.004 5.790 RESID 32 (V): HA 4.303 4.303 3.723 0.580 RESID 32 (V): CA 60.408 60.408 62.798 -2.390 RESID 32 (V): CB 32.333 32.333 30.558 1.775 RESID 32 (V): H 8.702 8.702 7.698 1.004 RESID 33 (P): HA 4.572 4.572 4.192 0.380 RESID 33 (P): C 175.366 175.366 177.181 -1.815 RESID 33 (P): CA 63.702 63.702 65.588 -1.885 RESID 33 (P): CB 32.736 32.736 32.311 0.425 RESID 34 (D): N 119.187 119.187 117.444 1.743 RESID 34 (D): HA 4.679 4.679 5.033 -0.354 RESID 34 (D): C 175.713 175.713 173.986 1.727 RESID 34 (D): CA 53.013 53.013 51.884 1.129 RESID 34 (D): CB 40.850 40.850 40.531 0.319 RESID 34 (D): H 8.686 8.686 8.017 0.669 RESID 35 (G): C 177.458 177.458 172.715 4.743 RESID 35 (G): CA 45.507 45.507 43.814 1.693 RESID 36 (A): HA 4.404 4.404 4.255 0.149 RESID 36 (A): CA 52.010 52.010 51.782 0.228 RESID 36 (A): CB 19.909 19.909 19.892 0.017 RESID 37 (V): N 119.594 119.594 124.706 -5.112 RESID 37 (V): HA 3.932 3.932 4.177 -0.245 RESID 37 (V): C 175.966 175.966 175.599 0.367 RESID 37 (V): CA 62.810 62.810 64.125 -1.315 RESID 37 (V): CB 32.267 32.267 32.848 -0.581 RESID 37 (V): H 8.037 8.037 8.242 -0.205 RESID 38 (K): N 125.676 125.676 120.566 5.110 RESID 38 (K): C 173.865 173.865 174.774 -0.909 RESID 38 (K): CA 54.278 54.278 56.643 -2.365 RESID 38 (K): CB 31.740 31.740 33.531 -1.791 RESID 38 (K): H 8.292 8.292 8.364 -0.072 RESID 40 (P): HA 4.387 4.387 5.319 -0.932 RESID 40 (P): C 175.535 175.535 175.514 0.021 RESID 40 (P): CA 62.330 62.330 59.593 2.737 RESID 40 (P): CB 32.086 32.086 31.773 0.313 RESID 41 (T): HA 4.027 4.027 4.488 -0.461 RESID 41 (T): C 176.795 176.795 173.025 3.770 RESID 41 (T): CA 63.693 63.693 62.220 1.473 RESID 41 (T): CB 69.370 69.370 68.852 0.518 RESID 42 (N): N 118.513 118.513 122.403 -3.890 RESID 42 (N): HA 4.530 4.530 5.203 -0.673 RESID 42 (N): C 177.230 177.230 174.915 2.315 RESID 42 (N): CA 56.373 56.373 50.408 5.965 RESID 42 (N): CB 37.618 37.618 37.855 -0.236 RESID 42 (N): H 8.752 8.752 8.647 0.105 RESID 43 (K): N 115.898 115.898 129.039 -13.141 RESID 43 (K): HA 4.710 4.710 4.675 0.035 RESID 43 (K): C 177.032 177.032 175.844 1.188 RESID 43 (K): CA 54.957 54.957 54.802 0.155 RESID 43 (K): CB 36.600 36.600 33.007 3.594 RESID 43 (K): H 7.723 7.723 8.789 -1.066 RESID 44 (L): N 121.006 121.006 130.123 -9.117 RESID 44 (L): HA 5.000 5.000 4.304 0.696 RESID 44 (L): CA 51.842 51.842 54.729 -2.887 RESID 44 (L): CB 44.418 44.418 40.990 3.428 RESID 44 (L): H 9.063 9.063 8.470 0.593 RESID 45 (P): HA 4.392 4.392 4.527 -0.135 RESID 45 (P): C 177.051 177.051 177.686 -0.635 RESID 45 (P): CA 62.000 62.000 64.858 -2.858 RESID 45 (P): CB 30.737 30.737 32.635 -1.898 RESID 46 (I): N 125.996 125.996 126.809 -0.813 RESID 46 (I): HA 4.564 4.564 3.562 1.002 RESID 46 (I): C 176.985 176.985 176.211 0.774 RESID 46 (I): CA 57.051 57.051 61.999 -4.948 RESID 46 (I): H 8.908 8.908 8.585 0.323 RESID 47 (F): N 128.276 128.276 121.273 7.003 RESID 47 (F): HA 4.827 4.827 4.380 0.447 RESID 47 (F): C 177.835 177.835 176.267 1.568 RESID 47 (F): CA 56.099 56.099 58.028 -1.929 RESID 47 (F): CB 41.217 41.217 40.248 0.969 RESID 47 (F): H 8.739 8.739 7.661 1.078 RESID 48 (F): N 125.953 125.953 119.596 6.357 RESID 48 (F): HA 4.251 4.251 3.983 0.268 RESID 48 (F): C 175.869 175.869 173.820 2.049 RESID 48 (F): CA 56.744 56.744 59.601 -2.857 RESID 48 (F): CB 38.835 38.835 38.087 0.748 RESID 48 (F): H 8.545 8.545 7.983 0.562 RESID 49 (F): N 122.197 122.197 116.842 5.355 RESID 49 (F): HA 4.400 4.400 4.427 -0.027 RESID 49 (F): C 174.016 174.016 174.226 -0.210 RESID 49 (F): CA 59.916 59.916 55.913 4.003 RESID 49 (F): CB 39.799 39.799 41.271 -1.472 RESID 49 (F): H 8.619 8.619 7.307 1.312 RESID 50 (G): N 114.083 114.083 107.461 6.622 RESID 50 (G): C 175.636 175.636 173.485 2.151 RESID 50 (G): CA 46.718 46.718 43.942 2.776 RESID 50 (G): H 10.329 10.329 7.978 2.351 RESID 51 (T): N 111.210 111.210 118.049 -6.839 RESID 51 (T): HA 3.980 3.980 4.573 -0.593 RESID 51 (T): C 175.588 175.588 172.100 3.488 RESID 51 (T): CA 62.223 62.223 61.399 0.824 RESID 51 (T): CB 68.346 68.346 71.946 -3.600 RESID 51 (T): H 7.882 7.882 8.423 -0.541 RESID 52 (H): N 115.544 115.544 121.188 -5.644 RESID 52 (H): HA 3.712 3.712 5.396 -1.684 RESID 52 (H): C 177.717 177.717 175.435 2.282 RESID 52 (H): CA 54.860 54.860 54.804 0.056 RESID 52 (H): CB 26.388 26.388 30.314 -3.926 RESID 52 (H): H 7.791 7.791 8.529 -0.738 RESID 53 (E): N 117.517 117.517 123.614 -6.097 RESID 53 (E): HA 4.298 4.298 4.758 -0.460 RESID 53 (E): C 176.958 176.958 176.654 0.304 RESID 53 (E): CA 55.403 55.403 55.378 0.025 RESID 53 (E): CB 31.588 31.588 33.295 -1.707 RESID 53 (E): H 6.795 6.795 8.517 -1.722 RESID 54 (T): N 111.182 111.182 116.854 -5.672 RESID 54 (T): HA 5.648 5.648 4.310 1.338 RESID 54 (T): C 177.234 177.234 174.485 2.749 RESID 54 (T): CA 59.894 59.894 61.549 -1.655 RESID 54 (T): H 8.139 8.139 8.723 -0.584 RESID 55 (A): HA 4.403 4.403 4.155 0.248 RESID 55 (A): C 176.601 176.601 178.050 -1.449 RESID 55 (A): CA 51.079 51.079 53.166 -2.087 RESID 55 (A): CB 23.285 23.285 19.021 4.264 RESID 56 (F): N 118.058 118.058 113.491 4.567 RESID 56 (F): HA 5.678 5.678 4.548 1.130 RESID 56 (F): C 175.962 175.962 174.961 1.001 RESID 56 (F): CA 56.008 56.008 59.107 -3.099 RESID 56 (F): CB 39.995 39.995 37.657 2.338 RESID 56 (F): H 8.523 8.523 8.212 0.311 RESID 57 (L): N 123.344 123.344 120.695 2.649 RESID 57 (L): HA 4.929 4.929 4.698 0.231 RESID 57 (L): C 175.584 175.584 174.696 0.888 RESID 57 (L): CA 53.463 53.463 54.653 -1.190 RESID 57 (L): CB 46.545 46.545 43.254 3.291 RESID 57 (L): H 8.579 8.579 7.589 0.990 RESID 58 (G): N 108.499 108.499 106.857 1.642 RESID 58 (G): CA 43.755 43.755 44.040 -0.285 RESID 58 (G): H 9.318 9.318 7.289 2.029 RESID 59 (P): HA 4.048 4.048 4.911 -0.863 RESID 59 (P): C 173.763 173.763 174.661 -0.898 RESID 59 (P): CA 64.770 64.770 60.524 4.246 RESID 59 (P): CB 31.889 31.889 35.763 -3.874 RESID 60 (K): HA 4.191 4.191 4.548 -0.357 RESID 60 (K): C 174.842 174.842 176.574 -1.732 RESID 60 (K): CA 57.875 57.875 56.054 1.821 RESID 60 (K): CB 31.576 31.576 32.706 -1.130 RESID 61 (D): N 117.768 117.768 122.959 -5.191 RESID 61 (D): HA 4.973 4.973 4.278 0.695 RESID 61 (D): C 178.178 178.178 177.140 1.038 RESID 61 (D): CA 54.687 54.687 55.681 -0.994 RESID 61 (D): CB 43.555 43.555 39.630 3.925 RESID 61 (D): H 7.722 7.722 8.761 -1.039 RESID 62 (I): N 114.244 114.244 121.780 -7.536 RESID 62 (I): HA 4.891 4.891 3.364 1.527 RESID 62 (I): C 178.027 178.027 177.324 0.703 RESID 62 (I): CA 59.994 59.994 63.638 -3.644 RESID 62 (I): CB 40.652 40.652 37.148 3.504 RESID 62 (I): H 6.784 6.784 7.558 -0.774 RESID 63 (F): N 119.819 119.819 120.115 -0.296 RESID 63 (F): HA 5.214 5.214 4.208 1.006 RESID 63 (F): CA 54.735 54.735 60.370 -5.635 RESID 63 (F): CB 42.122 42.122 38.809 3.313 RESID 63 (F): H 8.734 8.734 7.714 1.020 RESID 64 (P): HA 4.771 4.771 4.314 0.457 RESID 64 (P): C 174.036 174.036 178.635 -4.599 RESID 64 (P): CA 64.474 64.474 64.302 0.172 RESID 64 (P): CB 32.662 32.662 32.839 -0.177 RESID 65 (Y): N 124.335 124.335 121.830 2.505 RESID 65 (Y): HA 4.530 4.530 4.413 0.117 RESID 65 (Y): C 173.944 173.944 177.437 -3.493 RESID 65 (Y): CA 61.205 61.205 60.669 0.537 RESID 65 (Y): CB 38.844 38.844 37.850 0.994 RESID 65 (Y): H 8.359 8.359 7.764 0.595 RESID 66 (S): N 114.836 114.836 112.318 2.518 RESID 66 (S): HA 3.505 3.505 4.370 -0.865 RESID 66 (S): C 173.697 173.697 175.512 -1.815 RESID 66 (S): CA 63.078 63.078 59.640 3.438 RESID 66 (S): CB 62.223 62.223 63.021 -0.798 RESID 66 (S): H 8.974 8.974 7.703 1.271 RESID 67 (E): N 118.013 118.013 118.573 -0.560 RESID 67 (E): HA 4.210 4.210 4.181 0.029 RESID 67 (E): C 174.961 174.961 177.516 -2.555 RESID 67 (E): CA 58.330 58.330 57.938 0.392 RESID 67 (E): CB 30.205 30.205 30.997 -0.792 RESID 67 (E): H 8.817 8.817 7.891 0.926 RESID 68 (N): N 113.942 113.942 111.132 2.810 RESID 68 (N): HA 5.015 5.015 5.009 0.006 RESID 68 (N): C 176.626 176.626 175.849 0.777 RESID 68 (N): CA 53.768 53.768 51.275 2.493 RESID 68 (N): CB 41.948 41.948 39.113 2.835 RESID 68 (N): H 7.448 7.448 7.655 -0.207 RESID 69 (K): N 124.584 124.584 121.486 3.098 RESID 69 (K): HA 3.794 3.794 3.992 -0.198 RESID 69 (K): C 173.330 173.330 175.460 -2.130 RESID 69 (K): CA 61.225 61.225 57.653 3.572 RESID 69 (K): H 7.592 7.592 8.517 -0.925 RESID 70 (E): N 118.408 118.408 118.079 0.329 RESID 70 (E): HA 4.005 4.005 4.809 -0.804 RESID 70 (E): C 174.588 174.588 173.466 1.122 RESID 70 (E): CA 58.695 58.695 53.177 5.518 RESID 70 (E): CB 28.928 28.928 31.326 -2.398 RESID 70 (E): H 8.478 8.478 8.236 0.242 RESID 71 (K): HA 3.847 3.847 4.391 -0.544 RESID 71 (K): C 173.420 173.420 175.349 -1.929 RESID 71 (K): CA 58.718 58.718 55.488 3.230 RESID 71 (K): CB 32.964 32.964 34.041 -1.077 RESID 72 (Y): N 112.358 112.358 122.043 -9.685 RESID 72 (Y): HA 4.790 4.790 4.285 0.505 RESID 72 (Y): C 174.442 174.442 175.875 -1.433 RESID 72 (Y): CA 55.287 55.287 59.193 -3.906 RESID 72 (Y): CB 37.244 37.244 39.165 -1.921 RESID 72 (Y): H 7.341 7.341 8.448 -1.107 RESID 73 (G): N 110.612 110.612 108.248 2.364 RESID 73 (G): C 177.982 177.982 173.323 4.659 RESID 73 (G): CA 46.623 46.623 44.447 2.176 RESID 73 (G): H 8.076 8.076 8.066 0.010 RESID 74 (K): N 121.009 121.009 121.064 -0.055 RESID 74 (K): CA 53.465 53.465 54.059 -0.594 RESID 74 (K): CB 32.440 32.440 32.899 -0.459 RESID 74 (K): H 7.411 7.411 7.956 -0.545 RESID 75 (P): HA 4.452 4.452 4.321 0.131 RESID 75 (P): C 174.959 174.959 177.886 -2.927 RESID 75 (P): CA 62.861 62.861 64.395 -1.534 RESID 75 (P): CB 32.407 32.407 31.708 0.699 RESID 76 (N): N 121.045 121.045 119.561 1.484 RESID 76 (N): HA 4.445 4.445 4.477 -0.032 RESID 76 (N): C 174.145 174.145 175.244 -1.099 RESID 76 (N): CA 55.701 55.701 52.548 3.153 RESID 76 (N): H 8.474 8.474 9.008 -0.534 RESID 77 (K): N 111.466 111.466 120.399 -8.933 RESID 77 (K): HA 4.369 4.369 4.269 0.100 RESID 77 (K): C 173.881 173.881 176.111 -2.230 RESID 77 (K): CA 55.995 55.995 55.737 0.258 RESID 77 (K): CB 32.538 32.538 32.497 0.041 RESID 77 (K): H 8.543 8.543 7.941 0.602 RESID 78 (R): N 122.233 122.233 119.354 2.879 RESID 78 (R): HA 4.286 4.286 4.036 0.250 RESID 78 (R): C 173.652 173.652 174.920 -1.268 RESID 78 (R): CA 55.780 55.780 57.323 -1.543 RESID 78 (R): CB 29.554 29.554 29.408 0.146 RESID 78 (R): H 8.864 8.864 8.708 0.156 RESID 79 (K): N 128.197 128.197 119.706 8.491 RESID 79 (K): HA 4.221 4.221 4.441 -0.220 RESID 79 (K): C 174.336 174.336 176.106 -1.770 RESID 79 (K): CA 58.986 58.986 54.822 4.164 RESID 79 (K): CB 32.072 32.072 32.486 -0.414 RESID 79 (K): H 8.927 8.927 8.115 0.812 RESID 80 (G): N 114.730 114.730 108.493 6.237 RESID 80 (G): C 176.536 176.536 175.400 1.136 RESID 80 (G): CA 45.992 45.992 45.794 0.198 RESID 80 (G): H 8.943 8.943 8.172 0.771 RESID 81 (F): N 123.770 123.770 119.847 3.923 RESID 81 (F): HA 3.336 3.336 4.344 -1.008 RESID 81 (F): C 174.037 174.037 176.346 -2.309 RESID 81 (F): CA 63.094 63.094 60.262 2.832 RESID 81 (F): CB 39.823 39.823 38.646 1.177 RESID 81 (F): H 8.281 8.281 8.255 0.026 RESID 82 (N): N 119.812 119.812 116.323 3.489 RESID 82 (N): HA 4.458 4.458 4.308 0.150 RESID 82 (N): C 171.290 171.290 176.391 -5.101 RESID 82 (N): CA 56.060 56.060 55.816 0.244 RESID 82 (N): CB 36.390 36.390 38.391 -2.001 RESID 82 (N): H 9.145 9.145 8.518 0.627 RESID 83 (E): N 124.411 124.411 119.025 5.386 RESID 83 (E): HA 4.186 4.186 4.001 0.185 RESID 83 (E): C 172.222 172.222 178.850 -6.628 RESID 83 (E): CA 60.922 60.922 59.478 1.444 RESID 83 (E): CB 28.132 28.132 29.498 -1.366 RESID 83 (E): H 9.560 9.560 8.229 1.331 RESID 84 (G): N 111.388 111.388 105.896 5.492 RESID 84 (G): C 176.445 176.445 174.993 1.452 RESID 84 (G): CA 46.727 46.727 46.327 0.400 RESID 84 (G): H 8.364 8.364 7.505 0.859 RESID 85 (L): N 121.153 121.153 120.594 0.559 RESID 85 (L): HA 4.236 4.236 4.301 -0.065 RESID 85 (L): C 172.285 172.285 177.542 -5.257 RESID 85 (L): CA 56.795 56.795 56.844 -0.050 RESID 85 (L): CB 41.113 41.113 43.170 -2.057 RESID 85 (L): H 8.294 8.294 7.669 0.625 RESID 86 (W): N 118.898 118.898 118.095 0.803 RESID 86 (W): HA 4.161 4.161 4.385 -0.224 RESID 86 (W): C 171.741 171.741 176.004 -4.263 RESID 86 (W): CA 62.153 62.153 58.150 4.003 RESID 86 (W): CB 28.424 28.424 29.944 -1.520 RESID 86 (W): H 7.783 7.783 7.505 0.278 RESID 87 (E): N 120.718 120.718 119.497 1.221 RESID 87 (E): HA 3.416 3.416 4.621 -1.205 RESID 87 (E): C 172.957 172.957 174.897 -1.940 RESID 87 (E): CA 60.122 60.122 53.364 6.758 RESID 87 (E): CB 31.021 31.021 30.855 0.166 RESID 87 (E): H 8.779 8.779 7.523 1.256 RESID 88 (I): HA 2.478 2.478 4.316 -1.838 RESID 88 (I): C 177.873 177.873 176.987 0.886 RESID 88 (I): CA 65.248 65.248 62.491 2.757 RESID 88 (I): CB 37.327 37.327 38.250 -0.923 RESID 89 (D): N 114.411 114.411 117.514 -3.103 RESID 89 (D): HA 4.589 4.589 4.143 0.446 RESID 89 (D): C 174.207 174.207 177.602 -3.395 RESID 89 (D): CA 54.740 54.740 56.118 -1.379 RESID 89 (D): CB 42.473 42.473 39.714 2.759 RESID 89 (D): H 5.911 5.911 8.084 -2.173 RESID 90 (N): N 114.358 114.358 113.527 0.831 RESID 90 (N): HA 4.420 4.420 4.437 -0.017 RESID 90 (N): C 176.991 176.991 177.399 -0.408 RESID 90 (N): CA 54.855 54.855 55.848 -0.993 RESID 90 (N): CB 40.582 40.582 37.788 2.794 RESID 90 (N): H 7.480 7.480 7.686 -0.206 RESID 91 (N): N 119.185 119.185 116.735 2.450 RESID 91 (N): HA 5.006 5.006 4.924 0.082 RESID 91 (N): CA 51.624 51.624 54.654 -3.030 RESID 91 (N): CB 38.752 38.752 38.815 -0.063 RESID 91 (N): H 9.238 9.238 7.681 1.557 RESID 92 (P): HA 4.296 4.296 4.153 0.143 RESID 92 (P): C 173.690 173.690 176.753 -3.063 RESID 92 (P): CA 64.714 64.714 64.000 0.714 RESID 92 (P): CB 31.781 31.781 31.826 -0.045 N HA C CA CB H RESID 4 (S): 1.421 -0.185 6.023 -0.074 -1.360 0.758 RESID 5 (M): 4.067 -0.145 -1.290 0.522 -2.461 -0.672 RESID 6 (T): -0.316 -0.564 4.109 1.744 0.628 -0.066 RESID 7 (R): ----- 0.041 0.219 -0.588 -0.102 ----- RESID 8 (D): -2.509 0.370 2.552 -0.603 ----- -0.363 RESID 9 (F): -0.043 -0.238 1.573 0.706 0.745 0.481 RESID 10 (K): -0.841 ----- ----- -2.816 1.539 0.281 RESID 11 (P): ----- -1.030 -0.655 2.484 -3.512 ----- RESID 12 (G): 4.375 ----- 4.410 2.568 ----- 0.731 RESID 13 (D): -6.349 -0.429 1.825 3.840 -2.000 -0.121 RESID 14 (L): -5.419 0.404 -2.885 0.791 -0.693 0.923 RESID 15 (I): -6.912 1.059 0.048 -0.873 4.130 0.343 RESID 16 (F): -10.036 0.831 0.491 -0.015 5.879 0.834 RESID 17 (A): -2.592 1.699 -1.927 -1.734 ----- 0.914 RESID 18 (K): 6.727 -0.023 4.041 1.744 2.666 2.038 RESID 19 (M): ----- 0.036 0.940 -0.871 2.110 ----- RESID 20 (K): 6.263 ----- ----- 2.526 -1.202 0.576 RESID 21 (G): ----- ----- 3.937 3.416 ----- ----- RESID 22 (Y): ----- -0.152 ----- -1.933 3.470 ----- RESID 23 (P): ----- -0.247 -0.607 0.348 -3.539 ----- RESID 24 (H): 4.004 -1.505 1.555 6.790 -2.427 -0.554 RESID 25 (W): 5.189 -1.466 ----- -1.500 2.761 0.539 RESID 26 (P): ----- -0.414 0.464 1.358 -2.225 ----- RESID 27 (A): 8.214 0.577 0.296 1.905 2.881 1.315 RESID 28 (R): -4.143 1.160 0.736 -1.691 5.077 0.311 RESID 29 (V): ----- -0.126 1.081 1.369 -1.347 ----- RESID 30 (D): 14.495 0.635 -1.439 -2.033 3.464 0.383 RESID 31 (E): -5.337 0.469 -0.886 -1.366 ----- -0.915 RESID 32 (V): 5.790 0.580 ----- -2.390 1.775 1.004 RESID 33 (P): ----- 0.380 -1.815 -1.885 0.425 ----- RESID 34 (D): 1.743 -0.354 1.727 1.129 0.319 0.669 RESID 35 (G): ----- ----- 4.743 1.693 ----- ----- RESID 36 (A): ----- 0.149 ----- 0.228 0.017 ----- RESID 37 (V): -5.112 -0.245 0.367 -1.315 -0.581 -0.205 RESID 38 (K): 5.110 ----- -0.909 -2.365 -1.791 -0.072 RESID 40 (P): ----- -0.932 0.021 2.737 0.313 ----- RESID 41 (T): ----- -0.461 3.770 1.473 0.518 ----- RESID 42 (N): -3.890 -0.673 2.315 5.965 -0.236 0.105 RESID 43 (K): -13.141 0.035 1.188 0.155 3.594 -1.066 RESID 44 (L): -9.117 0.696 ----- -2.887 3.428 0.593 RESID 45 (P): ----- -0.135 -0.635 -2.858 -1.898 ----- RESID 46 (I): -0.813 1.002 0.774 -4.948 ----- 0.323 RESID 47 (F): 7.003 0.447 1.568 -1.929 0.969 1.078 RESID 48 (F): 6.357 0.268 2.049 -2.857 0.748 0.562 RESID 49 (F): 5.355 -0.027 -0.210 4.003 -1.472 1.312 RESID 50 (G): 6.622 ----- 2.151 2.776 ----- 2.351 RESID 51 (T): -6.839 -0.593 3.488 0.824 -3.600 -0.541 RESID 52 (H): -5.644 -1.684 2.282 0.056 -3.926 -0.738 RESID 53 (E): -6.097 -0.460 0.304 0.025 -1.707 -1.722 RESID 54 (T): -5.672 1.338 2.749 -1.655 ----- -0.584 RESID 55 (A): ----- 0.248 -1.449 -2.087 4.264 ----- RESID 56 (F): 4.567 1.130 1.001 -3.099 2.338 0.311 RESID 57 (L): 2.649 0.231 0.888 -1.190 3.291 0.990 RESID 58 (G): 1.642 ----- ----- -0.285 ----- 2.029 RESID 59 (P): ----- -0.863 -0.898 4.246 -3.874 ----- RESID 60 (K): ----- -0.357 -1.732 1.821 -1.130 ----- RESID 61 (D): -5.191 0.695 1.038 -0.994 3.925 -1.039 RESID 62 (I): -7.536 1.527 0.703 -3.644 3.504 -0.774 RESID 63 (F): -0.296 1.006 ----- -5.635 3.313 1.020 RESID 64 (P): ----- 0.457 -4.599 0.172 -0.177 ----- RESID 65 (Y): 2.505 0.117 -3.493 0.537 0.994 0.595 RESID 66 (S): 2.518 -0.865 -1.815 3.438 -0.798 1.271 RESID 67 (E): -0.560 0.029 -2.555 0.392 -0.792 0.926 RESID 68 (N): 2.810 0.006 0.777 2.493 2.835 -0.207 RESID 69 (K): 3.098 -0.198 -2.130 3.572 ----- -0.925 RESID 70 (E): 0.329 -0.804 1.122 5.518 -2.398 0.242 RESID 71 (K): ----- -0.544 -1.929 3.230 -1.077 ----- RESID 72 (Y): -9.685 0.505 -1.433 -3.906 -1.921 -1.107 RESID 73 (G): 2.364 ----- 4.659 2.176 ----- 0.010 RESID 74 (K): -0.055 ----- ----- -0.594 -0.459 -0.545 RESID 75 (P): ----- 0.131 -2.927 -1.534 0.699 ----- RESID 76 (N): 1.484 -0.032 -1.099 3.153 ----- -0.534 RESID 77 (K): -8.933 0.100 -2.230 0.258 0.041 0.602 RESID 78 (R): 2.879 0.250 -1.268 -1.543 0.146 0.156 RESID 79 (K): 8.491 -0.220 -1.770 4.164 -0.414 0.812 RESID 80 (G): 6.237 ----- 1.136 0.198 ----- 0.771 RESID 81 (F): 3.923 -1.008 -2.309 2.832 1.177 0.026 RESID 82 (N): 3.489 0.150 -5.101 0.244 -2.001 0.627 RESID 83 (E): 5.386 0.185 -6.628 1.444 -1.366 1.331 RESID 84 (G): 5.492 ----- 1.452 0.400 ----- 0.859 RESID 85 (L): 0.559 -0.065 -5.257 -0.050 -2.057 0.625 RESID 86 (W): 0.803 -0.224 -4.263 4.003 -1.520 0.278 RESID 87 (E): 1.221 -1.205 -1.940 6.758 0.166 1.256 RESID 88 (I): ----- -1.838 0.886 2.757 -0.923 ----- RESID 89 (D): -3.103 0.446 -3.395 -1.379 2.759 -2.173 RESID 90 (N): 0.831 -0.017 -0.408 -0.993 2.794 -0.206 RESID 91 (N): 2.450 0.082 ----- -3.030 -0.063 1.557 RESID 92 (P): ----- 0.143 -3.063 0.714 -0.045 ----- DATA CS_STAT_INFO N RMS: 5.424 ppm Count: 66 Average Difference: -0.338 +/- 5.455 ppm DATA CS_STAT_INFO HA RMS: 0.695 ppm Count: 94 Average Difference: 0.042 +/- 0.698 ppm DATA CS_STAT_INFO C RMS: 2.542 ppm Count: 78 Average Difference: -0.064 +/- 2.557 ppm DATA CS_STAT_INFO CA RMS: 2.560 ppm Count: 89 Average Difference: -0.430 +/- 2.538 ppm DATA CS_STAT_INFO CB RMS: 2.328 ppm Count: 73 Average Difference: -0.310 +/- 2.323 ppm DATA CS_STAT_INFO HN RMS: 0.918 ppm Count: 66 Average Difference: -0.297 +/- 0.876 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 174.050 3.038 RESID 3 (G): CA 45.330 45.330 46.959 -1.629 RESID 4 (S): N 115.847 115.847 110.425 5.422 RESID 4 (S): HA 4.480 4.480 4.716 -0.236 RESID 4 (S): C 177.991 177.991 173.138 4.853 RESID 4 (S): CA 58.742 58.742 57.191 1.551 RESID 4 (S): CB 63.820 63.820 65.774 -1.954 RESID 4 (S): H 8.207 8.207 7.859 0.348 RESID 5 (M): N 125.867 125.867 121.117 4.750 RESID 5 (M): HA 4.580 4.580 4.510 0.070 RESID 5 (M): C 174.825 174.825 176.408 -1.583 RESID 5 (M): CA 54.733 54.733 54.109 0.624 RESID 5 (M): CB 33.527 33.527 34.537 -1.010 RESID 5 (M): H 8.148 8.148 8.553 -0.405 RESID 6 (T): N 115.828 115.828 114.763 1.065 RESID 6 (T): HA 3.903 3.903 4.637 -0.734 RESID 6 (T): C 176.930 176.930 172.927 4.003 RESID 6 (T): CA 63.034 63.034 60.069 2.965 RESID 6 (T): CB 69.308 69.308 68.698 0.610 RESID 6 (T): H 8.408 8.408 8.439 -0.031 RESID 7 (R): HA 4.276 4.276 4.336 -0.060 RESID 7 (R): C 176.546 176.546 176.337 0.209 RESID 7 (R): CA 55.813 55.813 56.056 -0.242 RESID 7 (R): CB 30.556 30.556 30.852 -0.296 RESID 8 (D): N 121.762 121.762 121.648 0.114 RESID 8 (D): HA 4.537 4.537 4.147 0.390 RESID 8 (D): C 177.750 177.750 174.533 3.217 RESID 8 (D): CA 54.117 54.117 54.664 -0.547 RESID 8 (D): H 8.066 8.066 8.788 -0.722 RESID 9 (F): N 119.991 119.991 118.790 1.201 RESID 9 (F): HA 4.734 4.734 5.046 -0.312 RESID 9 (F): C 176.838 176.838 174.579 2.259 RESID 9 (F): CA 58.303 58.303 57.010 1.293 RESID 9 (F): CB 41.594 41.594 41.581 0.013 RESID 9 (F): H 8.103 8.103 7.592 0.511 RESID 10 (K): N 122.957 122.957 123.858 -0.901 RESID 10 (K): CA 53.167 53.167 55.608 -2.441 RESID 10 (K): CB 33.495 33.495 32.337 1.158 RESID 10 (K): H 9.087 9.087 8.763 0.324 RESID 11 (P): HA 3.903 3.903 4.967 -1.064 RESID 11 (P): C 173.988 173.988 174.731 -0.743 RESID 11 (P): CA 63.874 63.874 61.351 2.523 RESID 11 (P): CB 31.623 31.623 35.002 -3.378 RESID 12 (G): N 115.413 115.413 110.907 4.506 RESID 12 (G): C 176.966 176.966 172.480 4.486 RESID 12 (G): CA 44.651 44.651 42.198 2.453 RESID 12 (G): H 9.667 9.667 8.964 0.703 RESID 13 (D): N 122.208 122.208 128.732 -6.524 RESID 13 (D): HA 4.601 4.601 4.972 -0.371 RESID 13 (D): C 176.244 176.244 174.413 1.831 RESID 13 (D): CA 55.870 55.870 52.045 3.825 RESID 13 (D): CB 40.794 40.794 42.450 -1.656 RESID 13 (D): H 8.303 8.303 8.570 -0.267 RESID 14 (L): N 121.306 121.306 126.436 -5.130 RESID 14 (L): HA 4.982 4.982 4.557 0.425 RESID 14 (L): C 173.461 173.461 176.339 -2.878 RESID 14 (L): CA 54.516 54.516 53.598 0.918 RESID 14 (L): CB 40.999 40.999 42.009 -1.010 RESID 14 (L): H 8.618 8.618 7.731 0.887 RESID 15 (I): N 118.806 118.806 127.208 -8.402 RESID 15 (I): HA 5.356 5.356 4.317 1.039 RESID 15 (I): C 175.982 175.982 175.518 0.464 RESID 15 (I): CA 60.481 60.481 60.249 0.232 RESID 15 (I): CB 44.142 44.142 39.325 4.817 RESID 15 (I): H 8.864 8.864 8.723 0.141 RESID 16 (F): N 112.472 112.472 126.649 -14.177 RESID 16 (F): HA 5.306 5.306 4.144 1.162 RESID 16 (F): C 176.239 176.239 176.248 -0.009 RESID 16 (F): CA 58.603 58.603 59.849 -1.246 RESID 16 (F): CB 43.305 43.305 38.906 4.399 RESID 16 (F): H 9.411 9.411 8.941 0.470 RESID 17 (A): N 123.889 123.889 126.875 -2.986 RESID 17 (A): HA 5.348 5.348 3.666 1.682 RESID 17 (A): C 174.426 174.426 175.899 -1.473 RESID 17 (A): CA 50.062 50.062 51.539 -1.477 RESID 17 (A): H 9.658 9.658 8.510 1.148 RESID 18 (K): N 127.760 127.760 121.633 6.127 RESID 18 (K): HA 4.697 4.697 4.701 -0.004 RESID 18 (K): C 178.554 178.554 174.587 3.967 RESID 18 (K): CA 53.893 53.893 52.640 1.253 RESID 18 (K): CB 35.291 35.291 32.862 2.429 RESID 18 (K): H 9.421 9.421 7.924 1.497 RESID 19 (M): HA 4.656 4.656 4.558 0.098 RESID 19 (M): C 175.741 175.741 175.285 0.456 RESID 19 (M): CA 53.916 53.916 54.752 -0.836 RESID 19 (M): CB 35.799 35.799 33.179 2.620 RESID 20 (K): N 124.062 124.062 119.128 4.934 RESID 20 (K): CA 58.585 58.585 56.439 2.146 RESID 20 (K): CB 31.978 31.978 32.239 -0.261 RESID 20 (K): H 8.645 8.645 8.235 0.410 RESID 21 (G): C 176.205 176.205 172.086 4.119 RESID 21 (G): CA 45.142 45.142 42.427 2.715 RESID 22 (Y): HA 4.573 4.573 4.651 -0.078 RESID 22 (Y): CA 55.748 55.748 57.760 -2.012 RESID 22 (Y): CB 41.331 41.331 38.377 2.954 RESID 23 (P): HA 4.759 4.759 4.924 -0.165 RESID 23 (P): C 174.587 174.587 175.136 -0.549 RESID 23 (P): CA 62.072 62.072 61.556 0.516 RESID 23 (P): CB 31.077 31.077 34.910 -3.833 RESID 24 (H): N 119.190 119.190 117.692 1.498 RESID 24 (H): HA 3.983 3.983 4.961 -0.978 RESID 24 (H): C 175.555 175.555 173.490 2.065 RESID 24 (H): CA 60.973 60.973 54.259 6.714 RESID 24 (H): CB 30.689 30.689 33.476 -2.787 RESID 24 (H): H 8.158 8.158 8.645 -0.487 RESID 25 (W): N 127.435 127.435 127.798 -0.363 RESID 25 (W): HA 3.760 3.760 4.647 -0.887 RESID 25 (W): CA 55.890 55.890 59.423 -3.533 RESID 25 (W): CB 32.879 32.879 29.910 2.969 RESID 25 (W): H 9.211 9.211 8.920 0.291 RESID 26 (P): HA 4.217 4.217 4.666 -0.449 RESID 26 (P): C 176.279 176.279 176.403 -0.124 RESID 26 (P): CA 63.140 63.140 62.007 1.133 RESID 26 (P): CB 32.171 32.171 34.514 -2.343 RESID 27 (A): N 130.162 130.162 123.473 6.689 RESID 27 (A): HA 4.981 4.981 4.349 0.632 RESID 27 (A): C 177.227 177.227 177.548 -0.321 RESID 27 (A): CA 52.574 52.574 51.722 0.852 RESID 27 (A): CB 23.239 23.239 19.833 3.406 RESID 27 (A): H 9.394 9.394 8.193 1.201 RESID 28 (R): N 117.381 117.381 117.214 0.167 RESID 28 (R): HA 5.421 5.421 4.740 0.681 RESID 28 (R): C 176.465 176.465 174.603 1.862 RESID 28 (R): CA 53.662 53.662 53.534 0.128 RESID 28 (R): CB 35.058 35.058 30.451 4.607 RESID 28 (R): H 8.806 8.806 8.463 0.343 RESID 29 (V): HA 4.109 4.109 4.297 -0.188 RESID 29 (V): C 175.996 175.996 174.199 1.797 RESID 29 (V): CA 62.810 62.810 61.779 1.031 RESID 29 (V): CB 31.108 31.108 32.620 -1.512 RESID 30 (D): N 133.830 133.830 119.691 14.139 RESID 30 (D): HA 5.198 5.198 4.664 0.534 RESID 30 (D): C 176.207 176.207 176.419 -0.212 RESID 30 (D): CA 53.007 53.007 53.822 -0.815 RESID 30 (D): CB 44.130 44.130 41.107 3.023 RESID 30 (D): H 8.892 8.892 8.382 0.510 RESID 31 (E): N 115.905 115.905 123.398 -7.493 RESID 31 (E): HA 4.409 4.409 4.003 0.406 RESID 31 (E): C 175.192 175.192 176.141 -0.949 RESID 31 (E): CA 55.389 55.389 56.158 -0.769 RESID 31 (E): H 7.966 7.966 8.955 -0.989 RESID 32 (V): N 122.794 122.794 117.154 5.640 RESID 32 (V): HA 4.303 4.303 3.796 0.507 RESID 32 (V): CA 60.408 60.408 62.734 -2.326 RESID 32 (V): CB 32.333 32.333 30.863 1.470 RESID 32 (V): H 8.702 8.702 8.265 0.437 RESID 33 (P): HA 4.572 4.572 4.169 0.403 RESID 33 (P): C 175.366 175.366 177.201 -1.835 RESID 33 (P): CA 63.702 63.702 64.877 -1.175 RESID 33 (P): CB 32.736 32.736 31.830 0.906 RESID 34 (D): N 119.187 119.187 116.222 2.965 RESID 34 (D): HA 4.679 4.679 4.928 -0.249 RESID 34 (D): C 175.713 175.713 173.594 2.119 RESID 34 (D): CA 53.013 53.013 52.381 0.632 RESID 34 (D): CB 40.850 40.850 39.968 0.882 RESID 34 (D): H 8.686 8.686 7.818 0.868 RESID 35 (G): C 177.458 177.458 172.927 4.531 RESID 35 (G): CA 45.507 45.507 43.902 1.605 RESID 36 (A): HA 4.404 4.404 4.316 0.088 RESID 36 (A): CA 52.010 52.010 51.755 0.255 RESID 36 (A): CB 19.909 19.909 19.765 0.144 RESID 37 (V): N 119.594 119.594 123.222 -3.628 RESID 37 (V): HA 3.932 3.932 4.179 -0.247 RESID 37 (V): C 175.966 175.966 175.581 0.385 RESID 37 (V): CA 62.810 62.810 63.874 -1.064 RESID 37 (V): CB 32.267 32.267 32.823 -0.556 RESID 37 (V): H 8.037 8.037 8.418 -0.381 RESID 38 (K): N 125.676 125.676 120.949 4.727 RESID 38 (K): C 173.865 173.865 174.487 -0.622 RESID 38 (K): CA 54.278 54.278 56.865 -2.587 RESID 38 (K): CB 31.740 31.740 34.364 -2.624 RESID 38 (K): H 8.292 8.292 8.378 -0.086 RESID 40 (P): HA 4.387 4.387 5.267 -0.880 RESID 40 (P): C 175.535 175.535 175.345 0.190 RESID 40 (P): CA 62.330 62.330 59.596 2.734 RESID 40 (P): CB 32.086 32.086 31.721 0.365 RESID 41 (T): HA 4.027 4.027 4.518 -0.491 RESID 41 (T): C 176.795 176.795 173.013 3.782 RESID 41 (T): CA 63.693 63.693 62.183 1.510 RESID 41 (T): CB 69.370 69.370 68.838 0.532 RESID 42 (N): N 118.513 118.513 121.822 -3.309 RESID 42 (N): HA 4.530 4.530 4.951 -0.421 RESID 42 (N): C 177.230 177.230 174.686 2.544 RESID 42 (N): CA 56.373 56.373 50.485 5.888 RESID 42 (N): CB 37.618 37.618 37.882 -0.264 RESID 42 (N): H 8.752 8.752 8.794 -0.042 RESID 43 (K): N 115.898 115.898 128.986 -13.088 RESID 43 (K): HA 4.710 4.710 4.703 0.007 RESID 43 (K): C 177.032 177.032 176.408 0.624 RESID 43 (K): CA 54.957 54.957 55.065 -0.108 RESID 43 (K): CB 36.600 36.600 32.183 4.417 RESID 43 (K): H 7.723 7.723 9.125 -1.402 RESID 44 (L): N 121.006 121.006 128.366 -7.360 RESID 44 (L): HA 5.000 5.000 4.427 0.573 RESID 44 (L): CA 51.842 51.842 54.862 -3.020 RESID 44 (L): CB 44.418 44.418 40.755 3.663 RESID 44 (L): H 9.063 9.063 8.767 0.296 RESID 45 (P): HA 4.392 4.392 4.493 -0.101 RESID 45 (P): C 177.051 177.051 177.370 -0.319 RESID 45 (P): CA 62.000 62.000 63.929 -1.929 RESID 45 (P): CB 30.737 30.737 32.598 -1.861 RESID 46 (I): N 125.996 125.996 124.177 1.819 RESID 46 (I): HA 4.564 4.564 3.584 0.980 RESID 46 (I): C 176.985 176.985 175.984 1.001 RESID 46 (I): CA 57.051 57.051 62.393 -5.342 RESID 46 (I): H 8.908 8.908 8.862 0.046 RESID 47 (F): N 128.276 128.276 116.717 11.559 RESID 47 (F): HA 4.827 4.827 4.449 0.378 RESID 47 (F): C 177.835 177.835 176.248 1.587 RESID 47 (F): CA 56.099 56.099 57.455 -1.356 RESID 47 (F): CB 41.217 41.217 40.857 0.360 RESID 47 (F): H 8.739 8.739 7.710 1.029 RESID 48 (F): N 125.953 125.953 119.824 6.129 RESID 48 (F): HA 4.251 4.251 4.420 -0.169 RESID 48 (F): C 175.869 175.869 174.563 1.306 RESID 48 (F): CA 56.744 56.744 60.107 -3.363 RESID 48 (F): CB 38.835 38.835 37.867 0.968 RESID 48 (F): H 8.545 8.545 8.199 0.346 RESID 49 (F): N 122.197 122.197 118.354 3.843 RESID 49 (F): HA 4.400 4.400 4.665 -0.265 RESID 49 (F): C 174.016 174.016 174.625 -0.609 RESID 49 (F): CA 59.916 59.916 56.493 3.423 RESID 49 (F): CB 39.799 39.799 40.988 -1.189 RESID 49 (F): H 8.619 8.619 7.672 0.947 RESID 50 (G): N 114.083 114.083 108.482 5.601 RESID 50 (G): C 175.636 175.636 173.210 2.426 RESID 50 (G): CA 46.718 46.718 43.939 2.779 RESID 50 (G): H 10.329 10.329 8.145 2.184 RESID 51 (T): N 111.210 111.210 121.037 -9.827 RESID 51 (T): HA 3.980 3.980 4.598 -0.618 RESID 51 (T): C 175.588 175.588 171.853 3.735 RESID 51 (T): CA 62.223 62.223 60.823 1.400 RESID 51 (T): CB 68.346 68.346 72.432 -4.086 RESID 51 (T): H 7.882 7.882 8.781 -0.899 RESID 52 (H): N 115.544 115.544 119.839 -4.295 RESID 52 (H): HA 3.712 3.712 5.465 -1.753 RESID 52 (H): C 177.717 177.717 175.408 2.309 RESID 52 (H): CA 54.860 54.860 54.354 0.506 RESID 52 (H): CB 26.388 26.388 30.503 -4.115 RESID 52 (H): H 7.791 7.791 8.470 -0.679 RESID 53 (E): N 117.517 117.517 123.058 -5.541 RESID 53 (E): HA 4.298 4.298 4.717 -0.419 RESID 53 (E): C 176.958 176.958 176.486 0.472 RESID 53 (E): CA 55.403 55.403 55.431 -0.028 RESID 53 (E): CB 31.588 31.588 33.297 -1.710 RESID 53 (E): H 6.795 6.795 8.698 -1.903 RESID 54 (T): N 111.182 111.182 117.154 -5.972 RESID 54 (T): HA 5.648 5.648 4.399 1.249 RESID 54 (T): C 177.234 177.234 174.262 2.972 RESID 54 (T): CA 59.894 59.894 61.563 -1.669 RESID 54 (T): H 8.139 8.139 8.805 -0.666 RESID 55 (A): HA 4.403 4.403 4.250 0.153 RESID 55 (A): C 176.601 176.601 178.065 -1.464 RESID 55 (A): CA 51.079 51.079 53.177 -2.098 RESID 55 (A): CB 23.285 23.285 19.049 4.236 RESID 56 (F): N 118.058 118.058 113.888 4.170 RESID 56 (F): HA 5.678 5.678 4.580 1.098 RESID 56 (F): C 175.962 175.962 174.981 0.981 RESID 56 (F): CA 56.008 56.008 59.054 -3.046 RESID 56 (F): CB 39.995 39.995 37.758 2.236 RESID 56 (F): H 8.523 8.523 8.317 0.206 RESID 57 (L): N 123.344 123.344 120.853 2.491 RESID 57 (L): HA 4.929 4.929 4.727 0.202 RESID 57 (L): C 175.584 175.584 174.803 0.781 RESID 57 (L): CA 53.463 53.463 55.256 -1.793 RESID 57 (L): CB 46.545 46.545 43.960 2.585 RESID 57 (L): H 8.579 8.579 7.606 0.973 RESID 58 (G): N 108.499 108.499 107.267 1.232 RESID 58 (G): CA 43.755 43.755 44.217 -0.462 RESID 58 (G): H 9.318 9.318 7.324 1.994 RESID 59 (P): HA 4.048 4.048 4.964 -0.916 RESID 59 (P): C 173.763 173.763 174.706 -0.943 RESID 59 (P): CA 64.770 64.770 60.500 4.270 RESID 59 (P): CB 31.889 31.889 35.681 -3.792 RESID 60 (K): HA 4.191 4.191 4.609 -0.418 RESID 60 (K): C 174.842 174.842 176.638 -1.796 RESID 60 (K): CA 57.875 57.875 56.083 1.792 RESID 60 (K): CB 31.576 31.576 32.808 -1.232 RESID 61 (D): N 117.768 117.768 123.461 -5.693 RESID 61 (D): HA 4.973 4.973 4.356 0.617 RESID 61 (D): C 178.178 178.178 177.054 1.124 RESID 61 (D): CA 54.687 54.687 55.791 -1.104 RESID 61 (D): CB 43.555 43.555 39.344 4.211 RESID 61 (D): H 7.722 7.722 8.872 -1.150 RESID 62 (I): N 114.244 114.244 120.781 -6.537 RESID 62 (I): HA 4.891 4.891 3.313 1.578 RESID 62 (I): C 178.027 178.027 177.491 0.536 RESID 62 (I): CA 59.994 59.994 63.578 -3.584 RESID 62 (I): CB 40.652 40.652 37.142 3.510 RESID 62 (I): H 6.784 6.784 7.499 -0.715 RESID 63 (F): N 119.819 119.819 121.824 -2.005 RESID 63 (F): HA 5.214 5.214 4.421 0.793 RESID 63 (F): CA 54.735 54.735 60.022 -5.287 RESID 63 (F): CB 42.122 42.122 38.947 3.175 RESID 63 (F): H 8.734 8.734 7.663 1.071 RESID 64 (P): HA 4.771 4.771 4.285 0.486 RESID 64 (P): C 174.036 174.036 178.594 -4.558 RESID 64 (P): CA 64.474 64.474 64.913 -0.439 RESID 64 (P): CB 32.662 32.662 32.624 0.038 RESID 65 (Y): N 124.335 124.335 121.429 2.906 RESID 65 (Y): HA 4.530 4.530 4.281 0.249 RESID 65 (Y): C 173.944 173.944 177.494 -3.550 RESID 65 (Y): CA 61.205 61.205 60.756 0.449 RESID 65 (Y): CB 38.844 38.844 38.041 0.803 RESID 65 (Y): H 8.359 8.359 7.841 0.518 RESID 66 (S): N 114.836 114.836 112.286 2.550 RESID 66 (S): HA 3.505 3.505 4.346 -0.841 RESID 66 (S): C 173.697 173.697 175.408 -1.711 RESID 66 (S): CA 63.078 63.078 59.537 3.541 RESID 66 (S): CB 62.223 62.223 63.118 -0.895 RESID 66 (S): H 8.974 8.974 7.707 1.267 RESID 67 (E): N 118.013 118.013 118.600 -0.587 RESID 67 (E): HA 4.210 4.210 4.178 0.032 RESID 67 (E): C 174.961 174.961 177.460 -2.499 RESID 67 (E): CA 58.330 58.330 57.699 0.631 RESID 67 (E): CB 30.205 30.205 30.898 -0.693 RESID 67 (E): H 8.817 8.817 7.898 0.919 RESID 68 (N): N 113.942 113.942 111.142 2.800 RESID 68 (N): HA 5.015 5.015 4.962 0.053 RESID 68 (N): C 176.626 176.626 175.894 0.732 RESID 68 (N): CA 53.768 53.768 51.432 2.336 RESID 68 (N): CB 41.948 41.948 39.468 2.480 RESID 68 (N): H 7.448 7.448 7.722 -0.274 RESID 69 (K): N 124.584 124.584 120.357 4.227 RESID 69 (K): HA 3.794 3.794 3.963 -0.169 RESID 69 (K): C 173.330 173.330 175.132 -1.802 RESID 69 (K): CA 61.225 61.225 57.359 3.866 RESID 69 (K): H 7.592 7.592 8.627 -1.035 RESID 70 (E): N 118.408 118.408 118.324 0.084 RESID 70 (E): HA 4.005 4.005 4.864 -0.859 RESID 70 (E): C 174.588 174.588 173.885 0.703 RESID 70 (E): CA 58.695 58.695 52.672 6.024 RESID 70 (E): CB 28.928 28.928 29.701 -0.773 RESID 70 (E): H 8.478 8.478 7.863 0.615 RESID 71 (K): HA 3.847 3.847 4.264 -0.417 RESID 71 (K): C 173.420 173.420 175.307 -1.887 RESID 71 (K): CA 58.718 58.718 55.227 3.491 RESID 71 (K): CB 32.964 32.964 33.818 -0.854 RESID 72 (Y): N 112.358 112.358 121.917 -9.559 RESID 72 (Y): HA 4.790 4.790 4.275 0.515 RESID 72 (Y): C 174.442 174.442 175.949 -1.507 RESID 72 (Y): CA 55.287 55.287 59.408 -4.121 RESID 72 (Y): CB 37.244 37.244 38.759 -1.515 RESID 72 (Y): H 7.341 7.341 8.262 -0.921 RESID 73 (G): N 110.612 110.612 107.289 3.323 RESID 73 (G): C 177.982 177.982 173.585 4.397 RESID 73 (G): CA 46.623 46.623 44.183 2.440 RESID 73 (G): H 8.076 8.076 8.075 0.001 RESID 74 (K): N 121.009 121.009 120.574 0.435 RESID 74 (K): CA 53.465 53.465 53.931 -0.466 RESID 74 (K): CB 32.440 32.440 32.364 0.076 RESID 74 (K): H 7.411 7.411 7.805 -0.394 RESID 75 (P): HA 4.452 4.452 4.253 0.199 RESID 75 (P): C 174.959 174.959 178.647 -3.688 RESID 75 (P): CA 62.861 62.861 64.526 -1.665 RESID 75 (P): CB 32.407 32.407 31.915 0.492 RESID 76 (N): N 121.045 121.045 120.965 0.080 RESID 76 (N): HA 4.445 4.445 4.447 -0.002 RESID 76 (N): C 174.145 174.145 174.622 -0.477 RESID 76 (N): CA 55.701 55.701 53.200 2.501 RESID 76 (N): H 8.474 8.474 8.756 -0.282 RESID 77 (K): N 111.466 111.466 119.929 -8.463 RESID 77 (K): HA 4.369 4.369 4.351 0.018 RESID 77 (K): C 173.881 173.881 176.378 -2.497 RESID 77 (K): CA 55.995 55.995 55.476 0.519 RESID 77 (K): CB 32.538 32.538 32.459 0.079 RESID 77 (K): H 8.543 8.543 7.873 0.670 RESID 78 (R): N 122.233 122.233 119.974 2.259 RESID 78 (R): HA 4.286 4.286 4.055 0.231 RESID 78 (R): C 173.652 173.652 174.519 -0.867 RESID 78 (R): CA 55.780 55.780 57.232 -1.452 RESID 78 (R): CB 29.554 29.554 29.591 -0.037 RESID 78 (R): H 8.864 8.864 8.944 -0.080 RESID 79 (K): N 128.197 128.197 118.710 9.487 RESID 79 (K): HA 4.221 4.221 4.521 -0.300 RESID 79 (K): C 174.336 174.336 175.850 -1.514 RESID 79 (K): CA 58.986 58.986 55.760 3.227 RESID 79 (K): CB 32.072 32.072 33.212 -1.140 RESID 79 (K): H 8.927 8.927 8.405 0.522 RESID 80 (G): N 114.730 114.730 108.543 6.187 RESID 80 (G): C 176.536 176.536 174.999 1.537 RESID 80 (G): CA 45.992 45.992 45.958 0.034 RESID 80 (G): H 8.943 8.943 8.415 0.528 RESID 81 (F): N 123.770 123.770 120.297 3.473 RESID 81 (F): HA 3.336 3.336 4.036 -0.700 RESID 81 (F): C 174.037 174.037 176.209 -2.172 RESID 81 (F): CA 63.094 63.094 60.475 2.619 RESID 81 (F): CB 39.823 39.823 38.813 1.010 RESID 81 (F): H 8.281 8.281 8.252 0.029 RESID 82 (N): N 119.812 119.812 116.389 3.423 RESID 82 (N): HA 4.458 4.458 4.259 0.199 RESID 82 (N): C 171.290 171.290 176.739 -5.449 RESID 82 (N): CA 56.060 56.060 56.004 0.056 RESID 82 (N): CB 36.390 36.390 38.281 -1.891 RESID 82 (N): H 9.145 9.145 8.546 0.599 RESID 83 (E): N 124.411 124.411 118.655 5.756 RESID 83 (E): HA 4.186 4.186 3.961 0.225 RESID 83 (E): C 172.222 172.222 178.630 -6.408 RESID 83 (E): CA 60.922 60.922 59.009 1.913 RESID 83 (E): CB 28.132 28.132 29.878 -1.746 RESID 83 (E): H 9.560 9.560 7.628 1.932 RESID 84 (G): N 111.388 111.388 107.292 4.096 RESID 84 (G): C 176.445 176.445 174.416 2.029 RESID 84 (G): CA 46.727 46.727 46.528 0.199 RESID 84 (G): H 8.364 8.364 7.302 1.062 RESID 85 (L): N 121.153 121.153 121.032 0.121 RESID 85 (L): HA 4.236 4.236 4.251 -0.015 RESID 85 (L): C 172.285 172.285 177.955 -5.670 RESID 85 (L): CA 56.795 56.795 56.942 -0.147 RESID 85 (L): CB 41.113 41.113 42.486 -1.373 RESID 85 (L): H 8.294 8.294 7.799 0.495 RESID 86 (W): N 118.898 118.898 119.131 -0.233 RESID 86 (W): HA 4.161 4.161 4.312 -0.151 RESID 86 (W): C 171.741 171.741 176.222 -4.481 RESID 86 (W): CA 62.153 62.153 58.412 3.741 RESID 86 (W): CB 28.424 28.424 29.790 -1.366 RESID 86 (W): H 7.783 7.783 7.357 0.426 RESID 87 (E): N 120.718 120.718 119.122 1.596 RESID 87 (E): HA 3.416 3.416 4.681 -1.265 RESID 87 (E): C 172.957 172.957 174.974 -2.017 RESID 87 (E): CA 60.122 60.122 53.130 6.992 RESID 87 (E): CB 31.021 31.021 30.493 0.528 RESID 87 (E): H 8.779 8.779 7.495 1.284 RESID 88 (I): HA 2.478 2.478 4.268 -1.790 RESID 88 (I): C 177.873 177.873 177.157 0.716 RESID 88 (I): CA 65.248 65.248 62.337 2.911 RESID 88 (I): CB 37.327 37.327 38.426 -1.099 RESID 89 (D): N 114.411 114.411 118.599 -4.188 RESID 89 (D): HA 4.589 4.589 4.433 0.156 RESID 89 (D): C 174.207 174.207 177.811 -3.604 RESID 89 (D): CA 54.740 54.740 56.596 -1.856 RESID 89 (D): CB 42.473 42.473 39.851 2.622 RESID 89 (D): H 5.911 5.911 8.278 -2.367 RESID 90 (N): N 114.358 114.358 115.266 -0.908 RESID 90 (N): HA 4.420 4.420 4.332 0.088 RESID 90 (N): C 176.991 176.991 177.520 -0.529 RESID 90 (N): CA 54.855 54.855 56.480 -1.625 RESID 90 (N): CB 40.582 40.582 38.056 2.526 RESID 90 (N): H 7.480 7.480 7.650 -0.170 RESID 91 (N): N 119.185 119.185 116.335 2.850 RESID 91 (N): HA 5.006 5.006 5.165 -0.159 RESID 91 (N): CA 51.624 51.624 55.008 -3.384 RESID 91 (N): CB 38.752 38.752 38.052 0.700 RESID 91 (N): H 9.238 9.238 7.803 1.435 RESID 92 (P): HA 4.296 4.296 4.154 0.142 RESID 92 (P): C 173.690 173.690 178.068 -4.378 RESID 92 (P): CA 64.714 64.714 64.324 0.390 RESID 92 (P): CB 31.781 31.781 31.934 -0.153 N HA C CA CB H RESID 4 (S): 5.422 -0.236 4.853 1.551 -1.954 0.348 RESID 5 (M): 4.750 0.070 -1.583 0.624 -1.010 -0.405 RESID 6 (T): 1.065 -0.734 4.003 2.965 0.610 -0.031 RESID 7 (R): ----- -0.060 0.209 -0.242 -0.296 ----- RESID 8 (D): 0.114 0.390 3.217 -0.547 ----- -0.722 RESID 9 (F): 1.201 -0.312 2.259 1.293 0.013 0.511 RESID 10 (K): -0.901 ----- ----- -2.441 1.158 0.324 RESID 11 (P): ----- -1.064 -0.743 2.523 -3.378 ----- RESID 12 (G): 4.506 ----- 4.486 2.453 ----- 0.703 RESID 13 (D): -6.524 -0.371 1.831 3.825 -1.656 -0.267 RESID 14 (L): -5.130 0.425 -2.878 0.918 -1.010 0.887 RESID 15 (I): -8.402 1.039 0.464 0.232 4.817 0.141 RESID 16 (F): -14.177 1.162 -0.009 -1.246 4.399 0.470 RESID 17 (A): -2.986 1.682 -1.473 -1.477 ----- 1.148 RESID 18 (K): 6.127 -0.004 3.967 1.253 2.429 1.497 RESID 19 (M): ----- 0.098 0.456 -0.836 2.620 ----- RESID 20 (K): 4.934 ----- ----- 2.146 -0.261 0.410 RESID 21 (G): ----- ----- 4.119 2.715 ----- ----- RESID 22 (Y): ----- -0.078 ----- -2.012 2.954 ----- RESID 23 (P): ----- -0.165 -0.549 0.516 -3.833 ----- RESID 24 (H): 1.498 -0.978 2.065 6.714 -2.787 -0.487 RESID 25 (W): -0.363 -0.887 ----- -3.533 2.969 0.291 RESID 26 (P): ----- -0.449 -0.124 1.133 -2.343 ----- RESID 27 (A): 6.689 0.632 -0.321 0.852 3.406 1.201 RESID 28 (R): 0.167 0.681 1.862 0.128 4.607 0.343 RESID 29 (V): ----- -0.188 1.797 1.031 -1.512 ----- RESID 30 (D): 14.139 0.534 -0.212 -0.815 3.023 0.510 RESID 31 (E): -7.493 0.406 -0.949 -0.769 ----- -0.989 RESID 32 (V): 5.640 0.507 ----- -2.326 1.470 0.437 RESID 33 (P): ----- 0.403 -1.835 -1.175 0.906 ----- RESID 34 (D): 2.965 -0.249 2.119 0.632 0.882 0.868 RESID 35 (G): ----- ----- 4.531 1.605 ----- ----- RESID 36 (A): ----- 0.088 ----- 0.255 0.144 ----- RESID 37 (V): -3.628 -0.247 0.385 -1.064 -0.556 -0.381 RESID 38 (K): 4.727 ----- -0.622 -2.587 -2.624 -0.086 RESID 40 (P): ----- -0.880 0.190 2.734 0.365 ----- RESID 41 (T): ----- -0.491 3.782 1.510 0.532 ----- RESID 42 (N): -3.309 -0.421 2.544 5.888 -0.264 -0.042 RESID 43 (K): -13.088 0.007 0.624 -0.108 4.417 -1.402 RESID 44 (L): -7.360 0.573 ----- -3.020 3.663 0.296 RESID 45 (P): ----- -0.101 -0.319 -1.929 -1.861 ----- RESID 46 (I): 1.819 0.980 1.001 -5.342 ----- 0.046 RESID 47 (F): 11.559 0.378 1.587 -1.356 0.360 1.029 RESID 48 (F): 6.129 -0.169 1.306 -3.363 0.968 0.346 RESID 49 (F): 3.843 -0.265 -0.609 3.423 -1.189 0.947 RESID 50 (G): 5.601 ----- 2.426 2.779 ----- 2.184 RESID 51 (T): -9.827 -0.618 3.735 1.400 -4.086 -0.899 RESID 52 (H): -4.295 -1.753 2.309 0.506 -4.115 -0.679 RESID 53 (E): -5.541 -0.419 0.472 -0.028 -1.710 -1.903 RESID 54 (T): -5.972 1.249 2.972 -1.669 ----- -0.666 RESID 55 (A): ----- 0.153 -1.464 -2.098 4.236 ----- RESID 56 (F): 4.170 1.098 0.981 -3.046 2.236 0.206 RESID 57 (L): 2.491 0.202 0.781 -1.793 2.585 0.973 RESID 58 (G): 1.232 ----- ----- -0.462 ----- 1.994 RESID 59 (P): ----- -0.916 -0.943 4.270 -3.792 ----- RESID 60 (K): ----- -0.418 -1.796 1.792 -1.232 ----- RESID 61 (D): -5.693 0.617 1.124 -1.104 4.211 -1.150 RESID 62 (I): -6.537 1.578 0.536 -3.584 3.510 -0.715 RESID 63 (F): -2.005 0.793 ----- -5.287 3.175 1.071 RESID 64 (P): ----- 0.486 -4.558 -0.439 0.038 ----- RESID 65 (Y): 2.906 0.249 -3.550 0.449 0.803 0.518 RESID 66 (S): 2.550 -0.841 -1.711 3.541 -0.895 1.267 RESID 67 (E): -0.587 0.032 -2.499 0.631 -0.693 0.919 RESID 68 (N): 2.800 0.053 0.732 2.336 2.480 -0.274 RESID 69 (K): 4.227 -0.169 -1.802 3.866 ----- -1.035 RESID 70 (E): 0.084 -0.859 0.703 6.024 -0.773 0.615 RESID 71 (K): ----- -0.417 -1.887 3.491 -0.854 ----- RESID 72 (Y): -9.559 0.515 -1.507 -4.121 -1.515 -0.921 RESID 73 (G): 3.323 ----- 4.397 2.440 ----- 0.001 RESID 74 (K): 0.435 ----- ----- -0.466 0.076 -0.394 RESID 75 (P): ----- 0.199 -3.688 -1.665 0.492 ----- RESID 76 (N): 0.080 -0.002 -0.477 2.501 ----- -0.282 RESID 77 (K): -8.463 0.018 -2.497 0.519 0.079 0.670 RESID 78 (R): 2.259 0.231 -0.867 -1.452 -0.037 -0.080 RESID 79 (K): 9.487 -0.300 -1.514 3.227 -1.140 0.522 RESID 80 (G): 6.187 ----- 1.537 0.034 ----- 0.528 RESID 81 (F): 3.473 -0.700 -2.172 2.619 1.010 0.029 RESID 82 (N): 3.423 0.199 -5.449 0.056 -1.891 0.599 RESID 83 (E): 5.756 0.225 -6.408 1.913 -1.746 1.932 RESID 84 (G): 4.096 ----- 2.029 0.199 ----- 1.062 RESID 85 (L): 0.121 -0.015 -5.670 -0.147 -1.373 0.495 RESID 86 (W): -0.233 -0.151 -4.481 3.741 -1.366 0.426 RESID 87 (E): 1.596 -1.265 -2.017 6.992 0.528 1.284 RESID 88 (I): ----- -1.790 0.716 2.911 -1.099 ----- RESID 89 (D): -4.188 0.156 -3.604 -1.856 2.622 -2.367 RESID 90 (N): -0.908 0.088 -0.529 -1.625 2.526 -0.170 RESID 91 (N): 2.850 -0.159 ----- -3.384 0.700 1.435 RESID 92 (P): ----- 0.142 -4.378 0.390 -0.153 ----- DATA CS_STAT_INFO N RMS: 5.587 ppm Count: 66 Average Difference: -0.292 +/- 5.622 ppm DATA CS_STAT_INFO HA RMS: 0.662 ppm Count: 94 Average Difference: 0.032 +/- 0.664 ppm DATA CS_STAT_INFO C RMS: 2.563 ppm Count: 78 Average Difference: -0.057 +/- 2.579 ppm DATA CS_STAT_INFO CA RMS: 2.559 ppm Count: 89 Average Difference: -0.399 +/- 2.542 ppm DATA CS_STAT_INFO CB RMS: 2.280 ppm Count: 73 Average Difference: -0.315 +/- 2.274 ppm DATA CS_STAT_INFO HN RMS: 0.906 ppm Count: 66 Average Difference: -0.229 +/- 0.884 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 172.158 4.930 RESID 3 (G): CA 45.330 45.330 43.680 1.650 RESID 4 (S): N 115.847 115.847 115.068 0.779 RESID 4 (S): HA 4.480 4.480 4.769 -0.289 RESID 4 (S): C 177.991 177.991 171.945 6.046 RESID 4 (S): CA 58.742 58.742 58.526 0.216 RESID 4 (S): CB 63.820 63.820 65.226 -1.406 RESID 4 (S): H 8.207 8.207 7.612 0.595 RESID 5 (M): N 125.867 125.867 122.466 3.401 RESID 5 (M): HA 4.580 4.580 4.711 -0.131 RESID 5 (M): C 174.825 174.825 175.150 -0.325 RESID 5 (M): CA 54.733 54.733 53.646 1.087 RESID 5 (M): CB 33.527 33.527 35.928 -2.401 RESID 5 (M): H 8.148 8.148 8.712 -0.564 RESID 6 (T): N 115.828 115.828 114.857 0.971 RESID 6 (T): HA 3.903 3.903 4.650 -0.747 RESID 6 (T): C 176.930 176.930 172.634 4.296 RESID 6 (T): CA 63.034 63.034 59.778 3.256 RESID 6 (T): CB 69.308 69.308 68.118 1.190 RESID 6 (T): H 8.408 8.408 8.358 0.050 RESID 7 (R): HA 4.276 4.276 4.289 -0.013 RESID 7 (R): C 176.546 176.546 176.743 -0.197 RESID 7 (R): CA 55.813 55.813 56.119 -0.306 RESID 7 (R): CB 30.556 30.556 30.628 -0.072 RESID 8 (D): N 121.762 121.762 123.387 -1.625 RESID 8 (D): HA 4.537 4.537 4.242 0.295 RESID 8 (D): C 177.750 177.750 174.294 3.456 RESID 8 (D): CA 54.117 54.117 54.398 -0.281 RESID 8 (D): H 8.066 8.066 8.581 -0.515 RESID 9 (F): N 119.991 119.991 119.443 0.548 RESID 9 (F): HA 4.734 4.734 5.166 -0.432 RESID 9 (F): C 176.838 176.838 174.709 2.129 RESID 9 (F): CA 58.303 58.303 56.765 1.538 RESID 9 (F): CB 41.594 41.594 41.740 -0.146 RESID 9 (F): H 8.103 8.103 7.665 0.438 RESID 10 (K): N 122.957 122.957 125.294 -2.337 RESID 10 (K): CA 53.167 53.167 56.041 -2.874 RESID 10 (K): CB 33.495 33.495 31.806 1.689 RESID 10 (K): H 9.087 9.087 8.924 0.163 RESID 11 (P): HA 3.903 3.903 5.001 -1.098 RESID 11 (P): C 173.988 173.988 174.820 -0.832 RESID 11 (P): CA 63.874 63.874 60.924 2.950 RESID 11 (P): CB 31.623 31.623 35.280 -3.657 RESID 12 (G): N 115.413 115.413 111.049 4.364 RESID 12 (G): C 176.966 176.966 172.529 4.437 RESID 12 (G): CA 44.651 44.651 42.148 2.503 RESID 12 (G): H 9.667 9.667 9.018 0.649 RESID 13 (D): N 122.208 122.208 128.008 -5.800 RESID 13 (D): HA 4.601 4.601 4.799 -0.198 RESID 13 (D): C 176.244 176.244 174.615 1.629 RESID 13 (D): CA 55.870 55.870 51.917 3.953 RESID 13 (D): CB 40.794 40.794 43.166 -2.372 RESID 13 (D): H 8.303 8.303 8.452 -0.149 RESID 14 (L): N 121.306 121.306 126.040 -4.734 RESID 14 (L): HA 4.982 4.982 4.684 0.298 RESID 14 (L): C 173.461 173.461 175.877 -2.416 RESID 14 (L): CA 54.516 54.516 53.554 0.961 RESID 14 (L): CB 40.999 40.999 42.337 -1.338 RESID 14 (L): H 8.618 8.618 7.865 0.753 RESID 15 (I): N 118.806 118.806 125.795 -6.989 RESID 15 (I): HA 5.356 5.356 4.331 1.025 RESID 15 (I): C 175.982 175.982 175.564 0.418 RESID 15 (I): CA 60.481 60.481 59.309 1.172 RESID 15 (I): CB 44.142 44.142 39.258 4.884 RESID 15 (I): H 8.864 8.864 8.750 0.114 RESID 16 (F): N 112.472 112.472 125.117 -12.645 RESID 16 (F): HA 5.306 5.306 4.167 1.139 RESID 16 (F): C 176.239 176.239 175.893 0.346 RESID 16 (F): CA 58.603 58.603 59.380 -0.777 RESID 16 (F): CB 43.305 43.305 38.110 5.195 RESID 16 (F): H 9.411 9.411 8.936 0.475 RESID 17 (A): N 123.889 123.889 124.452 -0.563 RESID 17 (A): HA 5.348 5.348 3.664 1.684 RESID 17 (A): C 174.426 174.426 176.093 -1.667 RESID 17 (A): CA 50.062 50.062 51.554 -1.492 RESID 17 (A): H 9.658 9.658 8.446 1.212 RESID 18 (K): N 127.760 127.760 121.895 5.865 RESID 18 (K): HA 4.697 4.697 4.705 -0.008 RESID 18 (K): C 178.554 178.554 174.698 3.856 RESID 18 (K): CA 53.893 53.893 52.471 1.422 RESID 18 (K): CB 35.291 35.291 32.504 2.787 RESID 18 (K): H 9.421 9.421 7.703 1.718 RESID 19 (M): HA 4.656 4.656 4.569 0.087 RESID 19 (M): C 175.741 175.741 174.753 0.988 RESID 19 (M): CA 53.916 53.916 54.846 -0.930 RESID 19 (M): CB 35.799 35.799 33.420 2.379 RESID 20 (K): N 124.062 124.062 117.798 6.264 RESID 20 (K): CA 58.585 58.585 56.407 2.178 RESID 20 (K): CB 31.978 31.978 32.909 -0.931 RESID 20 (K): H 8.645 8.645 8.185 0.460 RESID 21 (G): C 176.205 176.205 172.474 3.731 RESID 21 (G): CA 45.142 45.142 41.873 3.269 RESID 22 (Y): HA 4.573 4.573 4.694 -0.121 RESID 22 (Y): CA 55.748 55.748 57.870 -2.122 RESID 22 (Y): CB 41.331 41.331 38.104 3.227 RESID 23 (P): HA 4.759 4.759 4.826 -0.067 RESID 23 (P): C 174.587 174.587 175.381 -0.794 RESID 23 (P): CA 62.072 62.072 61.151 0.921 RESID 23 (P): CB 31.077 31.077 35.114 -4.037 RESID 24 (H): N 119.190 119.190 117.850 1.340 RESID 24 (H): HA 3.983 3.983 5.226 -1.243 RESID 24 (H): C 175.555 175.555 173.672 1.883 RESID 24 (H): CA 60.973 60.973 54.052 6.921 RESID 24 (H): CB 30.689 30.689 33.502 -2.813 RESID 24 (H): H 8.158 8.158 8.633 -0.475 RESID 25 (W): N 127.435 127.435 127.748 -0.313 RESID 25 (W): HA 3.760 3.760 4.842 -1.082 RESID 25 (W): CA 55.890 55.890 58.830 -2.940 RESID 25 (W): CB 32.879 32.879 30.169 2.710 RESID 25 (W): H 9.211 9.211 8.897 0.314 RESID 26 (P): HA 4.217 4.217 4.602 -0.385 RESID 26 (P): C 176.279 176.279 175.704 0.575 RESID 26 (P): CA 63.140 63.140 60.985 2.155 RESID 26 (P): CB 32.171 32.171 35.138 -2.967 RESID 27 (A): N 130.162 130.162 122.236 7.926 RESID 27 (A): HA 4.981 4.981 4.417 0.564 RESID 27 (A): C 177.227 177.227 177.096 0.131 RESID 27 (A): CA 52.574 52.574 50.441 2.132 RESID 27 (A): CB 23.239 23.239 19.877 3.362 RESID 27 (A): H 9.394 9.394 8.128 1.266 RESID 28 (R): N 117.381 117.381 121.825 -4.444 RESID 28 (R): HA 5.421 5.421 4.354 1.067 RESID 28 (R): C 176.465 176.465 175.561 0.904 RESID 28 (R): CA 53.662 53.662 55.305 -1.643 RESID 28 (R): CB 35.058 35.058 29.905 5.152 RESID 28 (R): H 8.806 8.806 8.426 0.380 RESID 29 (V): HA 4.109 4.109 4.201 -0.092 RESID 29 (V): C 175.996 175.996 174.886 1.110 RESID 29 (V): CA 62.810 62.810 61.522 1.288 RESID 29 (V): CB 31.108 31.108 32.756 -1.648 RESID 30 (D): N 133.830 133.830 118.624 15.206 RESID 30 (D): HA 5.198 5.198 4.589 0.609 RESID 30 (D): C 176.207 176.207 177.555 -1.348 RESID 30 (D): CA 53.007 53.007 54.555 -1.548 RESID 30 (D): CB 44.130 44.130 42.018 2.112 RESID 30 (D): H 8.892 8.892 8.473 0.419 RESID 31 (E): N 115.905 115.905 122.508 -6.603 RESID 31 (E): HA 4.409 4.409 3.988 0.421 RESID 31 (E): C 175.192 175.192 175.944 -0.752 RESID 31 (E): CA 55.389 55.389 56.942 -1.553 RESID 31 (E): H 7.966 7.966 8.809 -0.843 RESID 32 (V): N 122.794 122.794 116.548 6.246 RESID 32 (V): HA 4.303 4.303 3.677 0.626 RESID 32 (V): CA 60.408 60.408 62.801 -2.393 RESID 32 (V): CB 32.333 32.333 30.425 1.908 RESID 32 (V): H 8.702 8.702 7.844 0.858 RESID 33 (P): HA 4.572 4.572 4.161 0.411 RESID 33 (P): C 175.366 175.366 177.618 -2.252 RESID 33 (P): CA 63.702 63.702 65.528 -1.826 RESID 33 (P): CB 32.736 32.736 32.106 0.630 RESID 34 (D): N 119.187 119.187 117.098 2.089 RESID 34 (D): HA 4.679 4.679 4.835 -0.156 RESID 34 (D): C 175.713 175.713 173.801 1.912 RESID 34 (D): CA 53.013 53.013 52.154 0.859 RESID 34 (D): CB 40.850 40.850 41.145 -0.295 RESID 34 (D): H 8.686 8.686 7.837 0.849 RESID 35 (G): C 177.458 177.458 172.617 4.841 RESID 35 (G): CA 45.507 45.507 43.785 1.722 RESID 36 (A): HA 4.404 4.404 4.337 0.067 RESID 36 (A): CA 52.010 52.010 51.944 0.066 RESID 36 (A): CB 19.909 19.909 19.564 0.345 RESID 37 (V): N 119.594 119.594 123.488 -3.894 RESID 37 (V): HA 3.932 3.932 4.144 -0.212 RESID 37 (V): C 175.966 175.966 176.338 -0.372 RESID 37 (V): CA 62.810 62.810 63.889 -1.079 RESID 37 (V): CB 32.267 32.267 32.606 -0.339 RESID 37 (V): H 8.037 8.037 8.393 -0.356 RESID 38 (K): N 125.676 125.676 121.344 4.332 RESID 38 (K): C 173.865 173.865 174.684 -0.819 RESID 38 (K): CA 54.278 54.278 56.387 -2.109 RESID 38 (K): CB 31.740 31.740 33.188 -1.448 RESID 38 (K): H 8.292 8.292 8.392 -0.100 RESID 40 (P): HA 4.387 4.387 5.270 -0.883 RESID 40 (P): C 175.535 175.535 175.442 0.093 RESID 40 (P): CA 62.330 62.330 59.489 2.841 RESID 40 (P): CB 32.086 32.086 32.026 0.060 RESID 41 (T): HA 4.027 4.027 4.633 -0.606 RESID 41 (T): C 176.795 176.795 173.093 3.702 RESID 41 (T): CA 63.693 63.693 62.285 1.408 RESID 41 (T): CB 69.370 69.370 69.013 0.357 RESID 42 (N): N 118.513 118.513 121.687 -3.174 RESID 42 (N): HA 4.530 4.530 4.997 -0.467 RESID 42 (N): C 177.230 177.230 174.646 2.584 RESID 42 (N): CA 56.373 56.373 50.501 5.872 RESID 42 (N): CB 37.618 37.618 38.208 -0.590 RESID 42 (N): H 8.752 8.752 8.835 -0.083 RESID 43 (K): N 115.898 115.898 128.652 -12.754 RESID 43 (K): HA 4.710 4.710 4.670 0.040 RESID 43 (K): C 177.032 177.032 176.043 0.989 RESID 43 (K): CA 54.957 54.957 55.431 -0.474 RESID 43 (K): CB 36.600 36.600 32.924 3.676 RESID 43 (K): H 7.723 7.723 9.237 -1.514 RESID 44 (L): N 121.006 121.006 128.142 -7.136 RESID 44 (L): HA 5.000 5.000 4.409 0.591 RESID 44 (L): CA 51.842 51.842 54.888 -3.046 RESID 44 (L): CB 44.418 44.418 41.771 2.647 RESID 44 (L): H 9.063 9.063 8.959 0.104 RESID 45 (P): HA 4.392 4.392 4.408 -0.016 RESID 45 (P): C 177.051 177.051 179.283 -2.232 RESID 45 (P): CA 62.000 62.000 65.350 -3.350 RESID 45 (P): CB 30.737 30.737 32.557 -1.820 RESID 46 (I): N 125.996 125.996 124.560 1.436 RESID 46 (I): HA 4.564 4.564 3.976 0.588 RESID 46 (I): C 176.985 176.985 176.408 0.577 RESID 46 (I): CA 57.051 57.051 62.891 -5.840 RESID 46 (I): H 8.908 8.908 9.113 -0.205 RESID 47 (F): N 128.276 128.276 119.726 8.550 RESID 47 (F): HA 4.827 4.827 4.174 0.653 RESID 47 (F): C 177.835 177.835 176.177 1.658 RESID 47 (F): CA 56.099 56.099 58.214 -2.115 RESID 47 (F): CB 41.217 41.217 40.132 1.085 RESID 47 (F): H 8.739 8.739 7.616 1.123 RESID 48 (F): N 125.953 125.953 117.992 7.961 RESID 48 (F): HA 4.251 4.251 4.224 0.027 RESID 48 (F): C 175.869 175.869 174.377 1.492 RESID 48 (F): CA 56.744 56.744 59.571 -2.827 RESID 48 (F): CB 38.835 38.835 36.072 2.763 RESID 48 (F): H 8.545 8.545 7.941 0.605 RESID 49 (F): N 122.197 122.197 117.787 4.410 RESID 49 (F): HA 4.400 4.400 4.452 -0.052 RESID 49 (F): C 174.016 174.016 174.715 -0.699 RESID 49 (F): CA 59.916 59.916 57.370 2.546 RESID 49 (F): CB 39.799 39.799 40.980 -1.181 RESID 49 (F): H 8.619 8.619 7.474 1.145 RESID 50 (G): N 114.083 114.083 108.342 5.741 RESID 50 (G): C 175.636 175.636 173.202 2.434 RESID 50 (G): CA 46.718 46.718 43.902 2.816 RESID 50 (G): H 10.329 10.329 8.170 2.159 RESID 51 (T): N 111.210 111.210 121.259 -10.049 RESID 51 (T): HA 3.980 3.980 4.601 -0.621 RESID 51 (T): C 175.588 175.588 171.855 3.733 RESID 51 (T): CA 62.223 62.223 60.850 1.373 RESID 51 (T): CB 68.346 68.346 72.417 -4.071 RESID 51 (T): H 7.882 7.882 8.797 -0.915 RESID 52 (H): N 115.544 115.544 119.844 -4.300 RESID 52 (H): HA 3.712 3.712 5.467 -1.755 RESID 52 (H): C 177.717 177.717 175.362 2.355 RESID 52 (H): CA 54.860 54.860 54.296 0.564 RESID 52 (H): CB 26.388 26.388 30.372 -3.984 RESID 52 (H): H 7.791 7.791 8.467 -0.676 RESID 53 (E): N 117.517 117.517 123.197 -5.680 RESID 53 (E): HA 4.298 4.298 4.731 -0.433 RESID 53 (E): C 176.958 176.958 176.456 0.502 RESID 53 (E): CA 55.403 55.403 55.300 0.103 RESID 53 (E): CB 31.588 31.588 33.248 -1.660 RESID 53 (E): H 6.795 6.795 8.524 -1.729 RESID 54 (T): N 111.182 111.182 117.061 -5.879 RESID 54 (T): HA 5.648 5.648 4.308 1.340 RESID 54 (T): C 177.234 177.234 174.345 2.889 RESID 54 (T): CA 59.894 59.894 61.467 -1.573 RESID 54 (T): H 8.139 8.139 8.759 -0.620 RESID 55 (A): HA 4.403 4.403 4.092 0.311 RESID 55 (A): C 176.601 176.601 178.053 -1.452 RESID 55 (A): CA 51.079 51.079 53.009 -1.930 RESID 55 (A): CB 23.285 23.285 18.994 4.291 RESID 56 (F): N 118.058 118.058 113.691 4.367 RESID 56 (F): HA 5.678 5.678 4.540 1.138 RESID 56 (F): C 175.962 175.962 175.181 0.781 RESID 56 (F): CA 56.008 56.008 59.298 -3.290 RESID 56 (F): CB 39.995 39.995 37.783 2.212 RESID 56 (F): H 8.523 8.523 8.220 0.303 RESID 57 (L): N 123.344 123.344 120.324 3.020 RESID 57 (L): HA 4.929 4.929 4.719 0.210 RESID 57 (L): C 175.584 175.584 175.022 0.562 RESID 57 (L): CA 53.463 53.463 55.192 -1.729 RESID 57 (L): CB 46.545 46.545 44.179 2.366 RESID 57 (L): H 8.579 8.579 7.689 0.890 RESID 58 (G): N 108.499 108.499 107.643 0.856 RESID 58 (G): CA 43.755 43.755 44.526 -0.771 RESID 58 (G): H 9.318 9.318 7.340 1.978 RESID 59 (P): HA 4.048 4.048 4.908 -0.860 RESID 59 (P): C 173.763 173.763 174.663 -0.900 RESID 59 (P): CA 64.770 64.770 60.441 4.330 RESID 59 (P): CB 31.889 31.889 35.645 -3.756 RESID 60 (K): HA 4.191 4.191 4.560 -0.369 RESID 60 (K): C 174.842 174.842 176.525 -1.683 RESID 60 (K): CA 57.875 57.875 56.057 1.818 RESID 60 (K): CB 31.576 31.576 32.760 -1.184 RESID 61 (D): N 117.768 117.768 123.092 -5.324 RESID 61 (D): HA 4.973 4.973 4.304 0.669 RESID 61 (D): C 178.178 178.178 176.928 1.250 RESID 61 (D): CA 54.687 54.687 56.385 -1.698 RESID 61 (D): CB 43.555 43.555 39.344 4.211 RESID 61 (D): H 7.722 7.722 8.851 -1.129 RESID 62 (I): N 114.244 114.244 120.592 -6.348 RESID 62 (I): HA 4.891 4.891 3.378 1.513 RESID 62 (I): C 178.027 178.027 177.594 0.433 RESID 62 (I): CA 59.994 59.994 63.878 -3.884 RESID 62 (I): CB 40.652 40.652 36.905 3.747 RESID 62 (I): H 6.784 6.784 7.763 -0.979 RESID 63 (F): N 119.819 119.819 119.597 0.222 RESID 63 (F): HA 5.214 5.214 4.202 1.012 RESID 63 (F): CA 54.735 54.735 60.344 -5.609 RESID 63 (F): CB 42.122 42.122 38.687 3.435 RESID 63 (F): H 8.734 8.734 7.654 1.080 RESID 64 (P): HA 4.771 4.771 4.282 0.489 RESID 64 (P): C 174.036 174.036 178.494 -4.458 RESID 64 (P): CA 64.474 64.474 63.849 0.625 RESID 64 (P): CB 32.662 32.662 32.739 -0.077 RESID 65 (Y): N 124.335 124.335 121.716 2.619 RESID 65 (Y): HA 4.530 4.530 4.343 0.187 RESID 65 (Y): C 173.944 173.944 177.374 -3.430 RESID 65 (Y): CA 61.205 61.205 60.746 0.459 RESID 65 (Y): CB 38.844 38.844 37.827 1.017 RESID 65 (Y): H 8.359 8.359 7.800 0.559 RESID 66 (S): N 114.836 114.836 112.301 2.535 RESID 66 (S): HA 3.505 3.505 4.354 -0.849 RESID 66 (S): C 173.697 173.697 175.426 -1.729 RESID 66 (S): CA 63.078 63.078 59.618 3.460 RESID 66 (S): CB 62.223 62.223 63.065 -0.842 RESID 66 (S): H 8.974 8.974 7.682 1.292 RESID 67 (E): N 118.013 118.013 118.656 -0.643 RESID 67 (E): HA 4.210 4.210 4.169 0.041 RESID 67 (E): C 174.961 174.961 177.499 -2.538 RESID 67 (E): CA 58.330 58.330 57.775 0.555 RESID 67 (E): CB 30.205 30.205 30.884 -0.679 RESID 67 (E): H 8.817 8.817 7.884 0.933 RESID 68 (N): N 113.942 113.942 112.199 1.743 RESID 68 (N): HA 5.015 5.015 5.011 0.004 RESID 68 (N): C 176.626 176.626 176.535 0.091 RESID 68 (N): CA 53.768 53.768 51.845 1.923 RESID 68 (N): CB 41.948 41.948 39.577 2.372 RESID 68 (N): H 7.448 7.448 7.730 -0.282 RESID 69 (K): N 124.584 124.584 121.157 3.427 RESID 69 (K): HA 3.794 3.794 3.903 -0.109 RESID 69 (K): C 173.330 173.330 174.804 -1.474 RESID 69 (K): CA 61.225 61.225 57.407 3.818 RESID 69 (K): H 7.592 7.592 8.689 -1.097 RESID 70 (E): N 118.408 118.408 117.897 0.511 RESID 70 (E): HA 4.005 4.005 4.844 -0.839 RESID 70 (E): C 174.588 174.588 173.731 0.857 RESID 70 (E): CA 58.695 58.695 52.982 5.713 RESID 70 (E): CB 28.928 28.928 30.950 -2.022 RESID 70 (E): H 8.478 8.478 7.883 0.595 RESID 71 (K): HA 3.847 3.847 4.418 -0.571 RESID 71 (K): C 173.420 173.420 175.350 -1.930 RESID 71 (K): CA 58.718 58.718 55.457 3.261 RESID 71 (K): CB 32.964 32.964 33.978 -1.014 RESID 72 (Y): N 112.358 112.358 123.630 -11.272 RESID 72 (Y): HA 4.790 4.790 4.337 0.453 RESID 72 (Y): C 174.442 174.442 176.118 -1.676 RESID 72 (Y): CA 55.287 55.287 59.227 -3.940 RESID 72 (Y): CB 37.244 37.244 38.359 -1.115 RESID 72 (Y): H 7.341 7.341 8.256 -0.915 RESID 73 (G): N 110.612 110.612 107.867 2.745 RESID 73 (G): C 177.982 177.982 173.342 4.640 RESID 73 (G): CA 46.623 46.623 44.547 2.076 RESID 73 (G): H 8.076 8.076 8.089 -0.013 RESID 74 (K): N 121.009 121.009 120.913 0.096 RESID 74 (K): CA 53.465 53.465 54.040 -0.575 RESID 74 (K): CB 32.440 32.440 33.603 -1.163 RESID 74 (K): H 7.411 7.411 7.877 -0.466 RESID 75 (P): HA 4.452 4.452 4.395 0.057 RESID 75 (P): C 174.959 174.959 177.838 -2.879 RESID 75 (P): CA 62.861 62.861 64.089 -1.228 RESID 75 (P): CB 32.407 32.407 31.491 0.916 RESID 76 (N): N 121.045 121.045 119.040 2.005 RESID 76 (N): HA 4.445 4.445 4.415 0.030 RESID 76 (N): C 174.145 174.145 174.616 -0.471 RESID 76 (N): CA 55.701 55.701 52.936 2.765 RESID 76 (N): H 8.474 8.474 8.915 -0.441 RESID 77 (K): N 111.466 111.466 120.118 -8.652 RESID 77 (K): HA 4.369 4.369 4.248 0.121 RESID 77 (K): C 173.881 173.881 176.168 -2.287 RESID 77 (K): CA 55.995 55.995 56.285 -0.290 RESID 77 (K): CB 32.538 32.538 32.380 0.158 RESID 77 (K): H 8.543 8.543 7.815 0.728 RESID 78 (R): N 122.233 122.233 120.253 1.980 RESID 78 (R): HA 4.286 4.286 4.077 0.209 RESID 78 (R): C 173.652 173.652 174.928 -1.276 RESID 78 (R): CA 55.780 55.780 57.776 -1.996 RESID 78 (R): CB 29.554 29.554 29.555 -0.001 RESID 78 (R): H 8.864 8.864 8.658 0.206 RESID 79 (K): N 128.197 128.197 119.484 8.713 RESID 79 (K): HA 4.221 4.221 4.490 -0.269 RESID 79 (K): C 174.336 174.336 175.396 -1.060 RESID 79 (K): CA 58.986 58.986 56.029 2.957 RESID 79 (K): CB 32.072 32.072 33.205 -1.133 RESID 79 (K): H 8.927 8.927 7.692 1.235 RESID 80 (G): N 114.730 114.730 109.402 5.328 RESID 80 (G): C 176.536 176.536 174.485 2.051 RESID 80 (G): CA 45.992 45.992 45.299 0.693 RESID 80 (G): H 8.943 8.943 8.565 0.378 RESID 81 (F): N 123.770 123.770 118.776 4.994 RESID 81 (F): HA 3.336 3.336 4.373 -1.037 RESID 81 (F): C 174.037 174.037 176.342 -2.305 RESID 81 (F): CA 63.094 63.094 59.530 3.564 RESID 81 (F): CB 39.823 39.823 38.810 1.013 RESID 81 (F): H 8.281 8.281 7.883 0.398 RESID 82 (N): N 119.812 119.812 117.476 2.336 RESID 82 (N): HA 4.458 4.458 4.257 0.201 RESID 82 (N): C 171.290 171.290 176.282 -4.992 RESID 82 (N): CA 56.060 56.060 56.676 -0.616 RESID 82 (N): CB 36.390 36.390 38.389 -1.998 RESID 82 (N): H 9.145 9.145 8.399 0.746 RESID 83 (E): N 124.411 124.411 117.975 6.436 RESID 83 (E): HA 4.186 4.186 4.042 0.144 RESID 83 (E): C 172.222 172.222 178.650 -6.428 RESID 83 (E): CA 60.922 60.922 59.255 1.667 RESID 83 (E): CB 28.132 28.132 29.453 -1.321 RESID 83 (E): H 9.560 9.560 7.937 1.623 RESID 84 (G): N 111.388 111.388 106.994 4.394 RESID 84 (G): C 176.445 176.445 174.795 1.650 RESID 84 (G): CA 46.727 46.727 46.689 0.038 RESID 84 (G): H 8.364 8.364 7.394 0.970 RESID 85 (L): N 121.153 121.153 121.247 -0.094 RESID 85 (L): HA 4.236 4.236 4.279 -0.043 RESID 85 (L): C 172.285 172.285 177.966 -5.681 RESID 85 (L): CA 56.795 56.795 56.868 -0.073 RESID 85 (L): CB 41.113 41.113 42.786 -1.673 RESID 85 (L): H 8.294 8.294 7.725 0.569 RESID 86 (W): N 118.898 118.898 118.798 0.100 RESID 86 (W): HA 4.161 4.161 4.281 -0.120 RESID 86 (W): C 171.741 171.741 176.239 -4.498 RESID 86 (W): CA 62.153 62.153 58.481 3.672 RESID 86 (W): CB 28.424 28.424 29.623 -1.199 RESID 86 (W): H 7.783 7.783 7.666 0.117 RESID 87 (E): N 120.718 120.718 119.285 1.433 RESID 87 (E): HA 3.416 3.416 4.680 -1.264 RESID 87 (E): C 172.957 172.957 175.052 -2.095 RESID 87 (E): CA 60.122 60.122 53.337 6.785 RESID 87 (E): CB 31.021 31.021 30.518 0.503 RESID 87 (E): H 8.779 8.779 7.560 1.219 RESID 88 (I): HA 2.478 2.478 4.308 -1.830 RESID 88 (I): C 177.873 177.873 177.445 0.428 RESID 88 (I): CA 65.248 65.248 62.518 2.730 RESID 88 (I): CB 37.327 37.327 38.558 -1.231 RESID 89 (D): N 114.411 114.411 118.571 -4.160 RESID 89 (D): HA 4.589 4.589 4.278 0.311 RESID 89 (D): C 174.207 174.207 178.103 -3.896 RESID 89 (D): CA 54.740 54.740 56.727 -1.986 RESID 89 (D): CB 42.473 42.473 40.125 2.348 RESID 89 (D): H 5.911 5.911 8.117 -2.206 RESID 90 (N): N 114.358 114.358 115.725 -1.367 RESID 90 (N): HA 4.420 4.420 4.404 0.016 RESID 90 (N): C 176.991 176.991 177.741 -0.750 RESID 90 (N): CA 54.855 54.855 56.632 -1.777 RESID 90 (N): CB 40.582 40.582 38.089 2.493 RESID 90 (N): H 7.480 7.480 7.815 -0.335 RESID 91 (N): N 119.185 119.185 116.216 2.969 RESID 91 (N): HA 5.006 5.006 5.149 -0.143 RESID 91 (N): CA 51.624 51.624 55.067 -3.443 RESID 91 (N): CB 38.752 38.752 38.238 0.514 RESID 91 (N): H 9.238 9.238 7.894 1.344 RESID 92 (P): HA 4.296 4.296 4.240 0.056 RESID 92 (P): C 173.690 173.690 178.831 -5.141 RESID 92 (P): CA 64.714 64.714 65.245 -0.531 RESID 92 (P): CB 31.781 31.781 31.907 -0.126 N HA C CA CB H RESID 4 (S): 0.779 -0.289 6.046 0.216 -1.406 0.595 RESID 5 (M): 3.401 -0.131 -0.325 1.087 -2.401 -0.564 RESID 6 (T): 0.971 -0.747 4.296 3.256 1.190 0.050 RESID 7 (R): ----- -0.013 -0.197 -0.306 -0.072 ----- RESID 8 (D): -1.625 0.295 3.456 -0.281 ----- -0.515 RESID 9 (F): 0.548 -0.432 2.129 1.538 -0.146 0.438 RESID 10 (K): -2.337 ----- ----- -2.874 1.689 0.163 RESID 11 (P): ----- -1.098 -0.832 2.950 -3.657 ----- RESID 12 (G): 4.364 ----- 4.437 2.503 ----- 0.649 RESID 13 (D): -5.800 -0.198 1.629 3.953 -2.372 -0.149 RESID 14 (L): -4.734 0.298 -2.416 0.961 -1.338 0.753 RESID 15 (I): -6.989 1.025 0.418 1.172 4.884 0.114 RESID 16 (F): -12.645 1.139 0.346 -0.777 5.195 0.475 RESID 17 (A): -0.563 1.684 -1.667 -1.492 ----- 1.212 RESID 18 (K): 5.865 -0.008 3.856 1.422 2.787 1.718 RESID 19 (M): ----- 0.087 0.988 -0.930 2.379 ----- RESID 20 (K): 6.264 ----- ----- 2.178 -0.931 0.460 RESID 21 (G): ----- ----- 3.731 3.269 ----- ----- RESID 22 (Y): ----- -0.121 ----- -2.122 3.227 ----- RESID 23 (P): ----- -0.067 -0.794 0.921 -4.037 ----- RESID 24 (H): 1.340 -1.243 1.883 6.921 -2.813 -0.475 RESID 25 (W): -0.313 -1.082 ----- -2.940 2.710 0.314 RESID 26 (P): ----- -0.385 0.575 2.155 -2.967 ----- RESID 27 (A): 7.926 0.564 0.131 2.132 3.362 1.266 RESID 28 (R): -4.444 1.067 0.904 -1.643 5.152 0.380 RESID 29 (V): ----- -0.092 1.110 1.288 -1.648 ----- RESID 30 (D): 15.206 0.609 -1.348 -1.548 2.112 0.419 RESID 31 (E): -6.603 0.421 -0.752 -1.553 ----- -0.843 RESID 32 (V): 6.246 0.626 ----- -2.393 1.908 0.858 RESID 33 (P): ----- 0.411 -2.252 -1.826 0.630 ----- RESID 34 (D): 2.089 -0.156 1.912 0.859 -0.295 0.849 RESID 35 (G): ----- ----- 4.841 1.722 ----- ----- RESID 36 (A): ----- 0.067 ----- 0.066 0.345 ----- RESID 37 (V): -3.894 -0.212 -0.372 -1.079 -0.339 -0.356 RESID 38 (K): 4.332 ----- -0.819 -2.109 -1.448 -0.100 RESID 40 (P): ----- -0.883 0.093 2.841 0.060 ----- RESID 41 (T): ----- -0.606 3.702 1.408 0.357 ----- RESID 42 (N): -3.174 -0.467 2.584 5.872 -0.590 -0.083 RESID 43 (K): -12.754 0.040 0.989 -0.474 3.676 -1.514 RESID 44 (L): -7.136 0.591 ----- -3.046 2.647 0.104 RESID 45 (P): ----- -0.016 -2.232 -3.350 -1.820 ----- RESID 46 (I): 1.436 0.588 0.577 -5.840 ----- -0.205 RESID 47 (F): 8.550 0.653 1.658 -2.115 1.085 1.123 RESID 48 (F): 7.961 0.027 1.492 -2.827 2.763 0.605 RESID 49 (F): 4.410 -0.052 -0.699 2.546 -1.181 1.145 RESID 50 (G): 5.741 ----- 2.434 2.816 ----- 2.159 RESID 51 (T): -10.049 -0.621 3.733 1.373 -4.071 -0.915 RESID 52 (H): -4.300 -1.755 2.355 0.564 -3.984 -0.676 RESID 53 (E): -5.680 -0.433 0.502 0.103 -1.660 -1.729 RESID 54 (T): -5.879 1.340 2.889 -1.573 ----- -0.620 RESID 55 (A): ----- 0.311 -1.452 -1.930 4.291 ----- RESID 56 (F): 4.367 1.138 0.781 -3.290 2.212 0.303 RESID 57 (L): 3.020 0.210 0.562 -1.729 2.366 0.890 RESID 58 (G): 0.856 ----- ----- -0.771 ----- 1.978 RESID 59 (P): ----- -0.860 -0.900 4.330 -3.756 ----- RESID 60 (K): ----- -0.369 -1.683 1.818 -1.184 ----- RESID 61 (D): -5.324 0.669 1.250 -1.698 4.211 -1.129 RESID 62 (I): -6.348 1.513 0.433 -3.884 3.747 -0.979 RESID 63 (F): 0.222 1.012 ----- -5.609 3.435 1.080 RESID 64 (P): ----- 0.489 -4.458 0.625 -0.077 ----- RESID 65 (Y): 2.619 0.187 -3.430 0.459 1.017 0.559 RESID 66 (S): 2.535 -0.849 -1.729 3.460 -0.842 1.292 RESID 67 (E): -0.643 0.041 -2.538 0.555 -0.679 0.933 RESID 68 (N): 1.743 0.004 0.091 1.923 2.372 -0.282 RESID 69 (K): 3.427 -0.109 -1.474 3.818 ----- -1.097 RESID 70 (E): 0.511 -0.839 0.857 5.713 -2.022 0.595 RESID 71 (K): ----- -0.571 -1.930 3.261 -1.014 ----- RESID 72 (Y): -11.272 0.453 -1.676 -3.940 -1.115 -0.915 RESID 73 (G): 2.745 ----- 4.640 2.076 ----- -0.013 RESID 74 (K): 0.096 ----- ----- -0.575 -1.163 -0.466 RESID 75 (P): ----- 0.057 -2.879 -1.228 0.916 ----- RESID 76 (N): 2.005 0.030 -0.471 2.765 ----- -0.441 RESID 77 (K): -8.652 0.121 -2.287 -0.290 0.158 0.728 RESID 78 (R): 1.980 0.209 -1.276 -1.996 -0.001 0.206 RESID 79 (K): 8.713 -0.269 -1.060 2.957 -1.133 1.235 RESID 80 (G): 5.328 ----- 2.051 0.693 ----- 0.378 RESID 81 (F): 4.994 -1.037 -2.305 3.564 1.013 0.398 RESID 82 (N): 2.336 0.201 -4.992 -0.616 -1.998 0.746 RESID 83 (E): 6.436 0.144 -6.428 1.667 -1.321 1.623 RESID 84 (G): 4.394 ----- 1.650 0.038 ----- 0.970 RESID 85 (L): -0.094 -0.043 -5.681 -0.073 -1.673 0.569 RESID 86 (W): 0.100 -0.120 -4.498 3.672 -1.199 0.117 RESID 87 (E): 1.433 -1.264 -2.095 6.785 0.503 1.219 RESID 88 (I): ----- -1.830 0.428 2.730 -1.231 ----- RESID 89 (D): -4.160 0.311 -3.896 -1.986 2.348 -2.206 RESID 90 (N): -1.367 0.016 -0.750 -1.777 2.493 -0.335 RESID 91 (N): 2.969 -0.143 ----- -3.443 0.514 1.344 RESID 92 (P): ----- 0.056 -5.141 -0.531 -0.126 ----- DATA CS_STAT_INFO N RMS: 5.486 ppm Count: 66 Average Difference: -0.204 +/- 5.524 ppm DATA CS_STAT_INFO HA RMS: 0.681 ppm Count: 94 Average Difference: 0.030 +/- 0.684 ppm DATA CS_STAT_INFO C RMS: 2.632 ppm Count: 78 Average Difference: -0.047 +/- 2.649 ppm DATA CS_STAT_INFO CA RMS: 2.634 ppm Count: 89 Average Difference: -0.384 +/- 2.621 ppm DATA CS_STAT_INFO CB RMS: 2.342 ppm Count: 73 Average Difference: -0.275 +/- 2.342 ppm DATA CS_STAT_INFO HN RMS: 0.915 ppm Count: 66 Average Difference: -0.249 +/- 0.888 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (G): C 177.088 177.088 174.207 2.881 RESID 3 (G): CA 45.330 45.330 46.869 -1.539 RESID 4 (S): N 115.847 115.847 112.208 3.639 RESID 4 (S): HA 4.480 4.480 4.656 -0.176 RESID 4 (S): C 177.991 177.991 172.526 5.465 RESID 4 (S): CA 58.742 58.742 56.893 1.849 RESID 4 (S): CB 63.820 63.820 65.462 -1.642 RESID 4 (S): H 8.207 8.207 7.497 0.710 RESID 5 (M): N 125.867 125.867 120.468 5.399 RESID 5 (M): HA 4.580 4.580 4.534 0.046 RESID 5 (M): C 174.825 174.825 175.943 -1.118 RESID 5 (M): CA 54.733 54.733 54.497 0.236 RESID 5 (M): CB 33.527 33.527 35.055 -1.528 RESID 5 (M): H 8.148 8.148 8.498 -0.350 RESID 6 (T): N 115.828 115.828 114.554 1.274 RESID 6 (T): HA 3.903 3.903 4.524 -0.621 RESID 6 (T): C 176.930 176.930 172.872 4.058 RESID 6 (T): CA 63.034 63.034 60.622 2.412 RESID 6 (T): CB 69.308 69.308 68.429 0.879 RESID 6 (T): H 8.408 8.408 8.386 0.022 RESID 7 (R): HA 4.276 4.276 4.200 0.076 RESID 7 (R): C 176.546 176.546 176.404 0.142 RESID 7 (R): CA 55.813 55.813 56.377 -0.564 RESID 7 (R): CB 30.556 30.556 30.747 -0.192 RESID 8 (D): N 121.762 121.762 123.225 -1.463 RESID 8 (D): HA 4.537 4.537 4.158 0.379 RESID 8 (D): C 177.750 177.750 175.519 2.231 RESID 8 (D): CA 54.117 54.117 54.637 -0.520 RESID 8 (D): H 8.066 8.066 8.387 -0.321 RESID 9 (F): N 119.991 119.991 120.228 -0.237 RESID 9 (F): HA 4.734 4.734 4.799 -0.065 RESID 9 (F): C 176.838 176.838 175.071 1.767 RESID 9 (F): CA 58.303 58.303 58.016 0.288 RESID 9 (F): CB 41.594 41.594 40.401 1.193 RESID 9 (F): H 8.103 8.103 7.584 0.519 RESID 10 (K): N 122.957 122.957 124.242 -1.285 RESID 10 (K): CA 53.167 53.167 55.658 -2.491 RESID 10 (K): CB 33.495 33.495 31.908 1.587 RESID 10 (K): H 9.087 9.087 8.721 0.366 RESID 11 (P): HA 3.903 3.903 5.021 -1.118 RESID 11 (P): C 173.988 173.988 174.714 -0.726 RESID 11 (P): CA 63.874 63.874 61.304 2.570 RESID 11 (P): CB 31.623 31.623 35.073 -3.450 RESID 12 (G): N 115.413 115.413 111.064 4.349 RESID 12 (G): C 176.966 176.966 172.513 4.453 RESID 12 (G): CA 44.651 44.651 42.218 2.433 RESID 12 (G): H 9.667 9.667 8.828 0.839 RESID 13 (D): N 122.208 122.208 128.685 -6.477 RESID 13 (D): HA 4.601 4.601 4.924 -0.323 RESID 13 (D): C 176.244 176.244 174.422 1.822 RESID 13 (D): CA 55.870 55.870 52.098 3.772 RESID 13 (D): CB 40.794 40.794 42.623 -1.829 RESID 13 (D): H 8.303 8.303 8.457 -0.154 RESID 14 (L): N 121.306 121.306 126.619 -5.313 RESID 14 (L): HA 4.982 4.982 4.612 0.370 RESID 14 (L): C 173.461 173.461 176.236 -2.775 RESID 14 (L): CA 54.516 54.516 53.579 0.937 RESID 14 (L): CB 40.999 40.999 42.037 -1.038 RESID 14 (L): H 8.618 8.618 7.722 0.896 RESID 15 (I): N 118.806 118.806 126.029 -7.223 RESID 15 (I): HA 5.356 5.356 4.285 1.071 RESID 15 (I): C 175.982 175.982 176.026 -0.044 RESID 15 (I): CA 60.481 60.481 60.093 0.388 RESID 15 (I): CB 44.142 44.142 39.419 4.723 RESID 15 (I): H 8.864 8.864 8.602 0.262 RESID 16 (F): N 112.472 112.472 124.989 -12.517 RESID 16 (F): HA 5.306 5.306 4.252 1.054 RESID 16 (F): C 176.239 176.239 176.424 -0.185 RESID 16 (F): CA 58.603 58.603 59.502 -0.899 RESID 16 (F): CB 43.305 43.305 38.565 4.740 RESID 16 (F): H 9.411 9.411 8.723 0.688 RESID 17 (A): N 123.889 123.889 126.907 -3.018 RESID 17 (A): HA 5.348 5.348 3.652 1.696 RESID 17 (A): C 174.426 174.426 176.460 -2.034 RESID 17 (A): CA 50.062 50.062 51.637 -1.575 RESID 17 (A): H 9.658 9.658 8.479 1.179 RESID 18 (K): N 127.760 127.760 121.623 6.137 RESID 18 (K): HA 4.697 4.697 4.739 -0.042 RESID 18 (K): C 178.554 178.554 174.798 3.756 RESID 18 (K): CA 53.893 53.893 52.280 1.613 RESID 18 (K): CB 35.291 35.291 32.337 2.954 RESID 18 (K): H 9.421 9.421 7.626 1.795 RESID 19 (M): HA 4.656 4.656 4.602 0.054 RESID 19 (M): C 175.741 175.741 174.685 1.056 RESID 19 (M): CA 53.916 53.916 54.727 -0.811 RESID 19 (M): CB 35.799 35.799 33.521 2.278 RESID 20 (K): N 124.062 124.062 117.007 7.055 RESID 20 (K): CA 58.585 58.585 56.162 2.423 RESID 20 (K): CB 31.978 31.978 32.746 -0.768 RESID 20 (K): H 8.645 8.645 8.144 0.501 RESID 21 (G): C 176.205 176.205 172.338 3.867 RESID 21 (G): CA 45.142 45.142 42.004 3.138 RESID 22 (Y): HA 4.573 4.573 4.785 -0.212 RESID 22 (Y): CA 55.748 55.748 57.756 -2.008 RESID 22 (Y): CB 41.331 41.331 38.412 2.919 RESID 23 (P): HA 4.759 4.759 5.103 -0.344 RESID 23 (P): C 174.587 174.587 175.065 -0.478 RESID 23 (P): CA 62.072 62.072 61.741 0.331 RESID 23 (P): CB 31.077 31.077 34.824 -3.747 RESID 24 (H): N 119.190 119.190 115.259 3.931 RESID 24 (H): HA 3.983 3.983 5.520 -1.537 RESID 24 (H): C 175.555 175.555 173.850 1.705 RESID 24 (H): CA 60.973 60.973 54.391 6.582 RESID 24 (H): CB 30.689 30.689 32.769 -2.080 RESID 24 (H): H 8.158 8.158 8.446 -0.288 RESID 25 (W): N 127.435 127.435 121.899 5.536 RESID 25 (W): HA 3.760 3.760 5.309 -1.549 RESID 25 (W): CA 55.890 55.890 57.377 -1.487 RESID 25 (W): CB 32.879 32.879 30.748 2.131 RESID 25 (W): H 9.211 9.211 8.775 0.436 RESID 26 (P): HA 4.217 4.217 4.493 -0.276 RESID 26 (P): C 176.279 176.279 176.149 0.130 RESID 26 (P): CA 63.140 63.140 62.077 1.063 RESID 26 (P): CB 32.171 32.171 34.184 -2.013 RESID 27 (A): N 130.162 130.162 126.851 3.311 RESID 27 (A): HA 4.981 4.981 4.358 0.623 RESID 27 (A): C 177.227 177.227 177.258 -0.031 RESID 27 (A): CA 52.574 52.574 51.447 1.127 RESID 27 (A): CB 23.239 23.239 19.635 3.604 RESID 27 (A): H 9.394 9.394 8.294 1.100 RESID 28 (R): N 117.381 117.381 123.926 -6.545 RESID 28 (R): HA 5.421 5.421 4.279 1.142 RESID 28 (R): C 176.465 176.465 175.705 0.760 RESID 28 (R): CA 53.662 53.662 55.215 -1.553 RESID 28 (R): CB 35.058 35.058 29.232 5.827 RESID 28 (R): H 8.806 8.806 8.493 0.313 RESID 29 (V): HA 4.109 4.109 4.242 -0.133 RESID 29 (V): C 175.996 175.996 174.857 1.139 RESID 29 (V): CA 62.810 62.810 61.501 1.309 RESID 29 (V): CB 31.108 31.108 32.678 -1.570 RESID 30 (D): N 133.830 133.830 118.317 15.513 RESID 30 (D): HA 5.198 5.198 4.590 0.608 RESID 30 (D): C 176.207 176.207 177.527 -1.320 RESID 30 (D): CA 53.007 53.007 54.547 -1.540 RESID 30 (D): CB 44.130 44.130 41.978 2.152 RESID 30 (D): H 8.892 8.892 8.449 0.443 RESID 31 (E): N 115.905 115.905 122.642 -6.737 RESID 31 (E): HA 4.409 4.409 3.990 0.419 RESID 31 (E): C 175.192 175.192 175.873 -0.681 RESID 31 (E): CA 55.389 55.389 56.856 -1.467 RESID 31 (E): H 7.966 7.966 8.795 -0.829 RESID 32 (V): N 122.794 122.794 117.491 5.303 RESID 32 (V): HA 4.303 4.303 3.728 0.575 RESID 32 (V): CA 60.408 60.408 62.731 -2.323 RESID 32 (V): CB 32.333 32.333 30.349 1.984 RESID 32 (V): H 8.702 8.702 7.819 0.882 RESID 33 (P): HA 4.572 4.572 4.207 0.365 RESID 33 (P): C 175.366 175.366 177.209 -1.843 RESID 33 (P): CA 63.702 63.702 65.102 -1.400 RESID 33 (P): CB 32.736 32.736 31.934 0.802 RESID 34 (D): N 119.187 119.187 118.084 1.103 RESID 34 (D): HA 4.679 4.679 4.880 -0.201 RESID 34 (D): C 175.713 175.713 173.951 1.762 RESID 34 (D): CA 53.013 53.013 52.382 0.631 RESID 34 (D): CB 40.850 40.850 41.235 -0.385 RESID 34 (D): H 8.686 8.686 7.933 0.753 RESID 35 (G): C 177.458 177.458 173.003 4.455 RESID 35 (G): CA 45.507 45.507 43.760 1.747 RESID 36 (A): HA 4.404 4.404 4.316 0.088 RESID 36 (A): CA 52.010 52.010 51.797 0.213 RESID 36 (A): CB 19.909 19.909 19.690 0.219 RESID 37 (V): N 119.594 119.594 121.515 -1.921 RESID 37 (V): HA 3.932 3.932 4.284 -0.352 RESID 37 (V): C 175.966 175.966 175.570 0.396 RESID 37 (V): CA 62.810 62.810 63.312 -0.502 RESID 37 (V): CB 32.267 32.267 33.261 -0.994 RESID 37 (V): H 8.037 8.037 8.361 -0.324 RESID 38 (K): N 125.676 125.676 121.390 4.286 RESID 38 (K): C 173.865 173.865 174.579 -0.714 RESID 38 (K): CA 54.278 54.278 56.658 -2.381 RESID 38 (K): CB 31.740 31.740 34.121 -2.381 RESID 38 (K): H 8.292 8.292 8.424 -0.132 RESID 40 (P): HA 4.387 4.387 5.187 -0.800 RESID 40 (P): C 175.535 175.535 175.277 0.258 RESID 40 (P): CA 62.330 62.330 59.642 2.688 RESID 40 (P): CB 32.086 32.086 31.701 0.385 RESID 41 (T): HA 4.027 4.027 4.555 -0.528 RESID 41 (T): C 176.795 176.795 173.088 3.707 RESID 41 (T): CA 63.693 63.693 62.288 1.405 RESID 41 (T): CB 69.370 69.370 68.892 0.478 RESID 42 (N): N 118.513 118.513 122.246 -3.733 RESID 42 (N): HA 4.530 4.530 5.228 -0.698 RESID 42 (N): C 177.230 177.230 174.836 2.394 RESID 42 (N): CA 56.373 56.373 50.359 6.014 RESID 42 (N): CB 37.618 37.618 38.157 -0.539 RESID 42 (N): H 8.752 8.752 8.797 -0.045 RESID 43 (K): N 115.898 115.898 128.935 -13.037 RESID 43 (K): HA 4.710 4.710 4.698 0.012 RESID 43 (K): C 177.032 177.032 175.914 1.118 RESID 43 (K): CA 54.957 54.957 55.088 -0.131 RESID 43 (K): CB 36.600 36.600 33.016 3.584 RESID 43 (K): H 7.723 7.723 8.650 -0.927 RESID 44 (L): N 121.006 121.006 129.401 -8.395 RESID 44 (L): HA 5.000 5.000 4.353 0.647 RESID 44 (L): CA 51.842 51.842 54.607 -2.765 RESID 44 (L): CB 44.418 44.418 40.587 3.831 RESID 44 (L): H 9.063 9.063 8.430 0.633 RESID 45 (P): HA 4.392 4.392 4.503 -0.111 RESID 45 (P): C 177.051 177.051 177.615 -0.564 RESID 45 (P): CA 62.000 62.000 63.769 -1.769 RESID 45 (P): CB 30.737 30.737 32.412 -1.675 RESID 46 (I): N 125.996 125.996 125.055 0.941 RESID 46 (I): HA 4.564 4.564 3.719 0.845 RESID 46 (I): C 176.985 176.985 176.199 0.786 RESID 46 (I): CA 57.051 57.051 62.398 -5.347 RESID 46 (I): H 8.908 8.908 8.942 -0.034 RESID 47 (F): N 128.276 128.276 117.780 10.496 RESID 47 (F): HA 4.827 4.827 4.418 0.409 RESID 47 (F): C 177.835 177.835 176.260 1.575 RESID 47 (F): CA 56.099 56.099 57.368 -1.269 RESID 47 (F): CB 41.217 41.217 41.026 0.191 RESID 47 (F): H 8.739 8.739 7.747 0.992 RESID 48 (F): N 125.953 125.953 118.803 7.150 RESID 48 (F): HA 4.251 4.251 4.434 -0.183 RESID 48 (F): C 175.869 175.869 174.406 1.463 RESID 48 (F): CA 56.744 56.744 59.923 -3.179 RESID 48 (F): CB 38.835 38.835 37.336 1.500 RESID 48 (F): H 8.545 8.545 8.123 0.422 RESID 49 (F): N 122.197 122.197 117.882 4.315 RESID 49 (F): HA 4.400 4.400 4.615 -0.215 RESID 49 (F): C 174.016 174.016 173.809 0.207 RESID 49 (F): CA 59.916 59.916 55.312 4.604 RESID 49 (F): CB 39.799 39.799 42.481 -2.682 RESID 49 (F): H 8.619 8.619 7.233 1.386 RESID 50 (G): N 114.083 114.083 107.304 6.779 RESID 50 (G): C 175.636 175.636 173.107 2.529 RESID 50 (G): CA 46.718 46.718 43.775 2.943 RESID 50 (G): H 10.329 10.329 8.000 2.329 RESID 51 (T): N 111.210 111.210 117.577 -6.367 RESID 51 (T): HA 3.980 3.980 4.580 -0.600 RESID 51 (T): C 175.588 175.588 172.001 3.587 RESID 51 (T): CA 62.223 62.223 61.227 0.996 RESID 51 (T): CB 68.346 68.346 72.201 -3.855 RESID 51 (T): H 7.882 7.882 8.618 -0.736 RESID 52 (H): N 115.544 115.544 120.136 -4.592 RESID 52 (H): HA 3.712 3.712 5.498 -1.786 RESID 52 (H): C 177.717 177.717 174.744 2.973 RESID 52 (H): CA 54.860 54.860 54.140 0.720 RESID 52 (H): CB 26.388 26.388 30.613 -4.226 RESID 52 (H): H 7.791 7.791 8.645 -0.854 RESID 53 (E): N 117.517 117.517 121.548 -4.031 RESID 53 (E): HA 4.298 4.298 4.837 -0.539 RESID 53 (E): C 176.958 176.958 176.762 0.196 RESID 53 (E): CA 55.403 55.403 54.989 0.414 RESID 53 (E): CB 31.588 31.588 33.276 -1.688 RESID 53 (E): H 6.795 6.795 8.372 -1.577 RESID 54 (T): N 111.182 111.182 116.784 -5.602 RESID 54 (T): HA 5.648 5.648 4.391 1.257 RESID 54 (T): C 177.234 177.234 174.371 2.863 RESID 54 (T): CA 59.894 59.894 61.297 -1.403 RESID 54 (T): H 8.139 8.139 8.690 -0.551 RESID 55 (A): HA 4.403 4.403 4.241 0.162 RESID 55 (A): C 176.601 176.601 178.143 -1.542 RESID 55 (A): CA 51.079 51.079 53.155 -2.076 RESID 55 (A): CB 23.285 23.285 19.159 4.126 RESID 56 (F): N 118.058 118.058 116.037 2.021 RESID 56 (F): HA 5.678 5.678 4.625 1.053 RESID 56 (F): C 175.962 175.962 175.238 0.724 RESID 56 (F): CA 56.008 56.008 59.035 -3.027 RESID 56 (F): CB 39.995 39.995 38.006 1.989 RESID 56 (F): H 8.523 8.523 8.275 0.248 RESID 57 (L): N 123.344 123.344 120.290 3.054 RESID 57 (L): HA 4.929 4.929 4.662 0.267 RESID 57 (L): C 175.584 175.584 174.739 0.845 RESID 57 (L): CA 53.463 53.463 55.024 -1.561 RESID 57 (L): CB 46.545 46.545 43.453 3.092 RESID 57 (L): H 8.579 8.579 7.657 0.922 RESID 58 (G): N 108.499 108.499 107.006 1.493 RESID 58 (G): CA 43.755 43.755 44.167 -0.412 RESID 58 (G): H 9.318 9.318 7.274 2.044 RESID 59 (P): HA 4.048 4.048 4.969 -0.921 RESID 59 (P): C 173.763 173.763 174.741 -0.978 RESID 59 (P): CA 64.770 64.770 60.433 4.337 RESID 59 (P): CB 31.889 31.889 35.704 -3.815 RESID 60 (K): HA 4.191 4.191 4.567 -0.376 RESID 60 (K): C 174.842 174.842 176.271 -1.429 RESID 60 (K): CA 57.875 57.875 56.488 1.387 RESID 60 (K): CB 31.576 31.576 32.441 -0.866 RESID 61 (D): N 117.768 117.768 122.890 -5.122 RESID 61 (D): HA 4.973 4.973 4.331 0.642 RESID 61 (D): C 178.178 178.178 176.931 1.247 RESID 61 (D): CA 54.687 54.687 56.276 -1.589 RESID 61 (D): CB 43.555 43.555 39.565 3.990 RESID 61 (D): H 7.722 7.722 8.833 -1.111 RESID 62 (I): N 114.244 114.244 121.760 -7.516 RESID 62 (I): HA 4.891 4.891 3.407 1.484 RESID 62 (I): C 178.027 178.027 177.236 0.791 RESID 62 (I): CA 59.994 59.994 64.256 -4.262 RESID 62 (I): CB 40.652 40.652 36.951 3.701 RESID 62 (I): H 6.784 6.784 7.711 -0.927 RESID 63 (F): N 119.819 119.819 120.369 -0.550 RESID 63 (F): HA 5.214 5.214 4.216 0.998 RESID 63 (F): CA 54.735 54.735 60.244 -5.509 RESID 63 (F): CB 42.122 42.122 38.922 3.200 RESID 63 (F): H 8.734 8.734 7.639 1.095 RESID 64 (P): HA 4.771 4.771 4.389 0.382 RESID 64 (P): C 174.036 174.036 178.305 -4.269 RESID 64 (P): CA 64.474 64.474 64.416 0.058 RESID 64 (P): CB 32.662 32.662 33.452 -0.790 RESID 65 (Y): N 124.335 124.335 121.666 2.669 RESID 65 (Y): HA 4.530 4.530 4.344 0.186 RESID 65 (Y): C 173.944 173.944 177.325 -3.381 RESID 65 (Y): CA 61.205 61.205 61.142 0.063 RESID 65 (Y): CB 38.844 38.844 38.167 0.677 RESID 65 (Y): H 8.359 8.359 7.942 0.417 RESID 66 (S): N 114.836 114.836 112.441 2.395 RESID 66 (S): HA 3.505 3.505 4.407 -0.902 RESID 66 (S): C 173.697 173.697 175.547 -1.850 RESID 66 (S): CA 63.078 63.078 59.831 3.247 RESID 66 (S): CB 62.223 62.223 62.598 -0.375 RESID 66 (S): H 8.974 8.974 7.715 1.259 RESID 67 (E): N 118.013 118.013 118.488 -0.475 RESID 67 (E): HA 4.210 4.210 4.184 0.026 RESID 67 (E): C 174.961 174.961 177.558 -2.597 RESID 67 (E): CA 58.330 58.330 57.887 0.443 RESID 67 (E): CB 30.205 30.205 30.894 -0.689 RESID 67 (E): H 8.817 8.817 7.882 0.935 RESID 68 (N): N 113.942 113.942 110.819 3.123 RESID 68 (N): HA 5.015 5.015 5.094 -0.079 RESID 68 (N): C 176.626 176.626 176.294 0.332 RESID 68 (N): CA 53.768 53.768 51.919 1.849 RESID 68 (N): CB 41.948 41.948 39.168 2.780 RESID 68 (N): H 7.448 7.448 7.872 -0.424 RESID 69 (K): N 124.584 124.584 121.344 3.240 RESID 69 (K): HA 3.794 3.794 3.929 -0.135 RESID 69 (K): C 173.330 173.330 174.862 -1.532 RESID 69 (K): CA 61.225 61.225 57.527 3.698 RESID 69 (K): H 7.592 7.592 8.725 -1.133 RESID 70 (E): N 118.408 118.408 117.381 1.027 RESID 70 (E): HA 4.005 4.005 4.936 -0.931 RESID 70 (E): C 174.588 174.588 173.800 0.788 RESID 70 (E): CA 58.695 58.695 52.961 5.734 RESID 70 (E): CB 28.928 28.928 30.784 -1.855 RESID 70 (E): H 8.478 8.478 7.908 0.570 RESID 71 (K): HA 3.847 3.847 4.405 -0.558 RESID 71 (K): C 173.420 173.420 175.624 -2.204 RESID 71 (K): CA 58.718 58.718 55.816 2.902 RESID 71 (K): CB 32.964 32.964 33.804 -0.840 RESID 72 (Y): N 112.358 112.358 122.221 -9.863 RESID 72 (Y): HA 4.790 4.790 4.264 0.526 RESID 72 (Y): C 174.442 174.442 175.850 -1.408 RESID 72 (Y): CA 55.287 55.287 58.900 -3.613 RESID 72 (Y): CB 37.244 37.244 38.765 -1.521 RESID 72 (Y): H 7.341 7.341 8.683 -1.342 RESID 73 (G): N 110.612 110.612 108.122 2.490 RESID 73 (G): C 177.982 177.982 173.573 4.409 RESID 73 (G): CA 46.623 46.623 44.532 2.091 RESID 73 (G): H 8.076 8.076 8.289 -0.213 RESID 74 (K): N 121.009 121.009 120.688 0.321 RESID 74 (K): CA 53.465 53.465 54.059 -0.593 RESID 74 (K): CB 32.440 32.440 32.901 -0.461 RESID 74 (K): H 7.411 7.411 7.945 -0.534 RESID 75 (P): HA 4.452 4.452 4.266 0.186 RESID 75 (P): C 174.959 174.959 177.915 -2.956 RESID 75 (P): CA 62.861 62.861 64.740 -1.879 RESID 75 (P): CB 32.407 32.407 31.666 0.741 RESID 76 (N): N 121.045 121.045 119.094 1.951 RESID 76 (N): HA 4.445 4.445 4.465 -0.020 RESID 76 (N): C 174.145 174.145 175.279 -1.134 RESID 76 (N): CA 55.701 55.701 52.483 3.218 RESID 76 (N): H 8.474 8.474 8.882 -0.408 RESID 77 (K): N 111.466 111.466 120.205 -8.739 RESID 77 (K): HA 4.369 4.369 4.245 0.124 RESID 77 (K): C 173.881 173.881 176.546 -2.665 RESID 77 (K): CA 55.995 55.995 56.163 -0.168 RESID 77 (K): CB 32.538 32.538 32.370 0.168 RESID 77 (K): H 8.543 8.543 7.949 0.594 RESID 78 (R): N 122.233 122.233 119.344 2.889 RESID 78 (R): HA 4.286 4.286 3.987 0.299 RESID 78 (R): C 173.652 173.652 174.505 -0.853 RESID 78 (R): CA 55.780 55.780 57.278 -1.498 RESID 78 (R): CB 29.554 29.554 29.406 0.148 RESID 78 (R): H 8.864 8.864 8.865 -0.001 RESID 79 (K): N 128.197 128.197 118.598 9.599 RESID 79 (K): HA 4.221 4.221 4.597 -0.376 RESID 79 (K): C 174.336 174.336 175.632 -1.296 RESID 79 (K): CA 58.986 58.986 55.960 3.026 RESID 79 (K): CB 32.072 32.072 33.167 -1.095 RESID 79 (K): H 8.927 8.927 8.275 0.652 RESID 80 (G): N 114.730 114.730 108.662 6.068 RESID 80 (G): C 176.536 176.536 175.508 1.028 RESID 80 (G): CA 45.992 45.992 45.681 0.311 RESID 80 (G): H 8.943 8.943 8.650 0.293 RESID 81 (F): N 123.770 123.770 120.488 3.282 RESID 81 (F): HA 3.336 3.336 4.136 -0.800 RESID 81 (F): C 174.037 174.037 176.412 -2.375 RESID 81 (F): CA 63.094 63.094 60.854 2.240 RESID 81 (F): CB 39.823 39.823 38.553 1.270 RESID 81 (F): H 8.281 8.281 8.408 -0.127 RESID 82 (N): N 119.812 119.812 116.536 3.276 RESID 82 (N): HA 4.458 4.458 4.303 0.155 RESID 82 (N): C 171.290 171.290 176.392 -5.102 RESID 82 (N): CA 56.060 56.060 56.075 -0.015 RESID 82 (N): CB 36.390 36.390 38.393 -2.003 RESID 82 (N): H 9.145 9.145 8.479 0.666 RESID 83 (E): N 124.411 124.411 118.975 5.436 RESID 83 (E): HA 4.186 4.186 4.040 0.146 RESID 83 (E): C 172.222 172.222 178.765 -6.543 RESID 83 (E): CA 60.922 60.922 59.240 1.682 RESID 83 (E): CB 28.132 28.132 30.002 -1.870 RESID 83 (E): H 9.560 9.560 8.179 1.381 RESID 84 (G): N 111.388 111.388 106.590 4.798 RESID 84 (G): C 176.445 176.445 174.881 1.564 RESID 84 (G): CA 46.727 46.727 46.598 0.129 RESID 84 (G): H 8.364 8.364 7.284 1.080 RESID 85 (L): N 121.153 121.153 120.608 0.545 RESID 85 (L): HA 4.236 4.236 4.277 -0.041 RESID 85 (L): C 172.285 172.285 177.606 -5.321 RESID 85 (L): CA 56.795 56.795 56.881 -0.086 RESID 85 (L): CB 41.113 41.113 43.054 -1.941 RESID 85 (L): H 8.294 8.294 7.707 0.587 RESID 86 (W): N 118.898 118.898 118.334 0.564 RESID 86 (W): HA 4.161 4.161 4.306 -0.145 RESID 86 (W): C 171.741 171.741 176.392 -4.651 RESID 86 (W): CA 62.153 62.153 58.535 3.618 RESID 86 (W): CB 28.424 28.424 29.640 -1.216 RESID 86 (W): H 7.783 7.783 7.360 0.423 RESID 87 (E): N 120.718 120.718 119.259 1.459 RESID 87 (E): HA 3.416 3.416 4.696 -1.280 RESID 87 (E): C 172.957 172.957 174.961 -2.004 RESID 87 (E): CA 60.122 60.122 53.200 6.923 RESID 87 (E): CB 31.021 31.021 30.296 0.725 RESID 87 (E): H 8.779 8.779 7.526 1.253 RESID 88 (I): HA 2.478 2.478 4.225 -1.747 RESID 88 (I): C 177.873 177.873 177.328 0.545 RESID 88 (I): CA 65.248 65.248 62.287 2.961 RESID 88 (I): CB 37.327 37.327 38.451 -1.124 RESID 89 (D): N 114.411 114.411 119.308 -4.897 RESID 89 (D): HA 4.589 4.589 4.484 0.105 RESID 89 (D): C 174.207 174.207 178.077 -3.870 RESID 89 (D): CA 54.740 54.740 56.703 -1.963 RESID 89 (D): CB 42.473 42.473 40.446 2.027 RESID 89 (D): H 5.911 5.911 7.815 -1.904 RESID 90 (N): N 114.358 114.358 114.443 -0.085 RESID 90 (N): HA 4.420 4.420 4.349 0.071 RESID 90 (N): C 176.991 176.991 177.216 -0.225 RESID 90 (N): CA 54.855 54.855 57.309 -2.454 RESID 90 (N): CB 40.582 40.582 37.557 3.025 RESID 90 (N): H 7.480 7.480 7.771 -0.291 RESID 91 (N): N 119.185 119.185 114.846 4.339 RESID 91 (N): HA 5.006 5.006 5.210 -0.204 RESID 91 (N): CA 51.624 51.624 54.710 -3.086 RESID 91 (N): CB 38.752 38.752 38.309 0.442 RESID 91 (N): H 9.238 9.238 7.870 1.368 RESID 92 (P): HA 4.296 4.296 4.257 0.039 RESID 92 (P): C 173.690 173.690 177.779 -4.089 RESID 92 (P): CA 64.714 64.714 65.138 -0.424 RESID 92 (P): CB 31.781 31.781 32.507 -0.726 N HA C CA CB H RESID 4 (S): 3.639 -0.176 5.465 1.849 -1.642 0.710 RESID 5 (M): 5.399 0.046 -1.118 0.236 -1.528 -0.350 RESID 6 (T): 1.274 -0.621 4.058 2.412 0.879 0.022 RESID 7 (R): ----- 0.076 0.142 -0.564 -0.192 ----- RESID 8 (D): -1.463 0.379 2.231 -0.520 ----- -0.321 RESID 9 (F): -0.237 -0.065 1.767 0.288 1.193 0.519 RESID 10 (K): -1.285 ----- ----- -2.491 1.587 0.366 RESID 11 (P): ----- -1.118 -0.726 2.570 -3.450 ----- RESID 12 (G): 4.349 ----- 4.453 2.433 ----- 0.839 RESID 13 (D): -6.477 -0.323 1.822 3.772 -1.829 -0.154 RESID 14 (L): -5.313 0.370 -2.775 0.937 -1.038 0.896 RESID 15 (I): -7.223 1.071 -0.044 0.388 4.723 0.262 RESID 16 (F): -12.517 1.054 -0.185 -0.899 4.740 0.688 RESID 17 (A): -3.018 1.696 -2.034 -1.575 ----- 1.179 RESID 18 (K): 6.137 -0.042 3.756 1.613 2.954 1.795 RESID 19 (M): ----- 0.054 1.056 -0.811 2.278 ----- RESID 20 (K): 7.055 ----- ----- 2.423 -0.768 0.501 RESID 21 (G): ----- ----- 3.867 3.138 ----- ----- RESID 22 (Y): ----- -0.212 ----- -2.008 2.919 ----- RESID 23 (P): ----- -0.344 -0.478 0.331 -3.747 ----- RESID 24 (H): 3.931 -1.537 1.705 6.582 -2.080 -0.288 RESID 25 (W): 5.536 -1.549 ----- -1.487 2.131 0.436 RESID 26 (P): ----- -0.276 0.130 1.063 -2.013 ----- RESID 27 (A): 3.311 0.623 -0.031 1.127 3.604 1.100 RESID 28 (R): -6.545 1.142 0.760 -1.553 5.827 0.313 RESID 29 (V): ----- -0.133 1.139 1.309 -1.570 ----- RESID 30 (D): 15.513 0.608 -1.320 -1.540 2.152 0.443 RESID 31 (E): -6.737 0.419 -0.681 -1.467 ----- -0.829 RESID 32 (V): 5.303 0.575 ----- -2.323 1.984 0.882 RESID 33 (P): ----- 0.365 -1.843 -1.400 0.802 ----- RESID 34 (D): 1.103 -0.201 1.762 0.631 -0.385 0.753 RESID 35 (G): ----- ----- 4.455 1.747 ----- ----- RESID 36 (A): ----- 0.088 ----- 0.213 0.219 ----- RESID 37 (V): -1.921 -0.352 0.396 -0.502 -0.994 -0.324 RESID 38 (K): 4.286 ----- -0.714 -2.381 -2.381 -0.132 RESID 40 (P): ----- -0.800 0.258 2.688 0.385 ----- RESID 41 (T): ----- -0.528 3.707 1.405 0.478 ----- RESID 42 (N): -3.733 -0.698 2.394 6.014 -0.539 -0.045 RESID 43 (K): -13.037 0.012 1.118 -0.131 3.584 -0.927 RESID 44 (L): -8.395 0.647 ----- -2.765 3.831 0.633 RESID 45 (P): ----- -0.111 -0.564 -1.769 -1.675 ----- RESID 46 (I): 0.941 0.845 0.786 -5.347 ----- -0.034 RESID 47 (F): 10.496 0.409 1.575 -1.269 0.191 0.992 RESID 48 (F): 7.150 -0.183 1.463 -3.179 1.500 0.422 RESID 49 (F): 4.315 -0.215 0.207 4.604 -2.682 1.386 RESID 50 (G): 6.779 ----- 2.529 2.943 ----- 2.329 RESID 51 (T): -6.367 -0.600 3.587 0.996 -3.855 -0.736 RESID 52 (H): -4.592 -1.786 2.973 0.720 -4.226 -0.854 RESID 53 (E): -4.031 -0.539 0.196 0.414 -1.688 -1.577 RESID 54 (T): -5.602 1.257 2.863 -1.403 ----- -0.551 RESID 55 (A): ----- 0.162 -1.542 -2.076 4.126 ----- RESID 56 (F): 2.021 1.053 0.724 -3.027 1.989 0.248 RESID 57 (L): 3.054 0.267 0.845 -1.561 3.092 0.922 RESID 58 (G): 1.493 ----- ----- -0.412 ----- 2.044 RESID 59 (P): ----- -0.921 -0.978 4.337 -3.815 ----- RESID 60 (K): ----- -0.376 -1.429 1.387 -0.866 ----- RESID 61 (D): -5.122 0.642 1.247 -1.589 3.990 -1.111 RESID 62 (I): -7.516 1.484 0.791 -4.262 3.701 -0.927 RESID 63 (F): -0.550 0.998 ----- -5.509 3.200 1.095 RESID 64 (P): ----- 0.382 -4.269 0.058 -0.790 ----- RESID 65 (Y): 2.669 0.186 -3.381 0.063 0.677 0.417 RESID 66 (S): 2.395 -0.902 -1.850 3.247 -0.375 1.259 RESID 67 (E): -0.475 0.026 -2.597 0.443 -0.689 0.935 RESID 68 (N): 3.123 -0.079 0.332 1.849 2.780 -0.424 RESID 69 (K): 3.240 -0.135 -1.532 3.698 ----- -1.133 RESID 70 (E): 1.027 -0.931 0.788 5.734 -1.855 0.570 RESID 71 (K): ----- -0.558 -2.204 2.902 -0.840 ----- RESID 72 (Y): -9.863 0.526 -1.408 -3.613 -1.521 -1.342 RESID 73 (G): 2.490 ----- 4.409 2.091 ----- -0.213 RESID 74 (K): 0.321 ----- ----- -0.593 -0.461 -0.534 RESID 75 (P): ----- 0.186 -2.956 -1.879 0.741 ----- RESID 76 (N): 1.951 -0.020 -1.134 3.218 ----- -0.408 RESID 77 (K): -8.739 0.124 -2.665 -0.168 0.168 0.594 RESID 78 (R): 2.889 0.299 -0.853 -1.498 0.148 -0.001 RESID 79 (K): 9.599 -0.376 -1.296 3.026 -1.095 0.652 RESID 80 (G): 6.068 ----- 1.028 0.311 ----- 0.293 RESID 81 (F): 3.282 -0.800 -2.375 2.240 1.270 -0.127 RESID 82 (N): 3.276 0.155 -5.102 -0.015 -2.003 0.666 RESID 83 (E): 5.436 0.146 -6.543 1.682 -1.870 1.381 RESID 84 (G): 4.798 ----- 1.564 0.129 ----- 1.080 RESID 85 (L): 0.545 -0.041 -5.321 -0.086 -1.941 0.587 RESID 86 (W): 0.564 -0.145 -4.651 3.618 -1.216 0.423 RESID 87 (E): 1.459 -1.280 -2.004 6.923 0.725 1.253 RESID 88 (I): ----- -1.747 0.545 2.961 -1.124 ----- RESID 89 (D): -4.897 0.105 -3.870 -1.963 2.027 -1.904 RESID 90 (N): -0.085 0.071 -0.225 -2.454 3.025 -0.291 RESID 91 (N): 4.339 -0.204 ----- -3.086 0.442 1.368 RESID 92 (P): ----- 0.039 -4.089 -0.424 -0.726 ----- DATA CS_STAT_INFO N RMS: 5.565 ppm Count: 66 Average Difference: -0.406 +/- 5.592 ppm DATA CS_STAT_INFO HA RMS: 0.693 ppm Count: 94 Average Difference: 0.051 +/- 0.694 ppm DATA CS_STAT_INFO C RMS: 2.502 ppm Count: 78 Average Difference: -0.013 +/- 2.518 ppm DATA CS_STAT_INFO CA RMS: 2.538 ppm Count: 89 Average Difference: -0.355 +/- 2.528 ppm DATA CS_STAT_INFO CB RMS: 2.329 ppm Count: 73 Average Difference: -0.282 +/- 2.328 ppm DATA CS_STAT_INFO HN RMS: 0.896 ppm Count: 66 Average Difference: -0.268 +/- 0.862 ppm