For BMRB entry 25868: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.185 0.389 RESID 2 (D): C 176.630 176.630 176.397 0.233 RESID 2 (D): CA 55.042 55.042 56.977 -1.935 RESID 2 (D): CB 40.901 40.901 40.404 0.497 RESID 3 (E): N 121.683 121.683 116.395 5.288 RESID 3 (E): HA 4.180 4.180 3.751 0.429 RESID 3 (E): CA 57.896 57.896 59.023 -1.127 RESID 3 (E): CB 29.407 29.407 27.728 1.679 RESID 3 (E): H 8.889 8.889 8.374 0.515 RESID 4 (N): HA 4.445 4.445 4.355 0.090 RESID 4 (N): C 176.095 176.095 177.686 -1.591 RESID 4 (N): CA 54.645 54.645 55.471 -0.826 RESID 4 (N): CB 37.806 37.806 38.725 -0.919 RESID 5 (I): N 119.355 119.355 121.319 -1.964 RESID 5 (I): HA 3.877 3.877 3.851 0.026 RESID 5 (I): CA 64.081 64.081 66.058 -1.977 RESID 5 (I): CB 37.691 37.691 37.728 -0.037 RESID 5 (I): H 8.018 8.018 7.922 0.096 RESID 6 (A): N 123.430 123.430 121.480 1.950 RESID 6 (A): HA 4.249 4.249 4.403 -0.154 RESID 6 (A): CA 54.171 54.171 54.816 -0.645 RESID 6 (A): CB 18.244 18.244 18.099 0.145 RESID 6 (A): H 8.041 8.041 8.154 -0.113 RESID 7 (K): HA 4.030 4.030 3.978 0.052 RESID 7 (K): C 178.778 178.778 178.985 -0.207 RESID 7 (K): CA 58.754 58.754 59.061 -0.307 RESID 7 (K): CB 32.013 32.013 32.223 -0.210 RESID 8 (F): N 120.439 120.439 117.847 2.592 RESID 8 (F): HA 4.674 4.674 4.339 0.335 RESID 8 (F): C 177.470 177.470 178.258 -0.788 RESID 8 (F): CA 59.155 59.155 59.980 -0.825 RESID 8 (F): CB 39.276 39.276 38.268 1.008 RESID 8 (F): H 7.908 7.908 7.754 0.154 RESID 9 (E): HA 4.129 4.129 4.076 0.053 RESID 9 (E): CA 59.112 59.112 58.977 0.135 RESID 9 (E): CB 29.794 29.794 29.198 0.596 RESID 11 (A): N 122.712 122.712 122.717 -0.005 RESID 11 (A): HA 4.206 4.206 4.337 -0.131 RESID 11 (A): CA 54.170 54.170 53.329 0.841 RESID 11 (A): CB 18.261 18.261 19.720 -1.459 RESID 11 (A): H 7.945 7.945 7.673 0.272 RESID 12 (Y): HA 4.121 4.121 4.410 -0.289 RESID 12 (Y): CA 59.166 59.166 57.468 1.698 RESID 12 (Y): CB 38.000 38.000 37.972 0.028 RESID 13 (K): N 120.452 120.452 126.310 -5.858 RESID 13 (K): HA 4.040 4.040 4.491 -0.451 RESID 13 (K): CA 57.813 57.813 54.995 2.818 RESID 13 (K): CB 32.327 32.327 33.485 -1.158 RESID 13 (K): H 8.017 8.017 7.665 0.352 RESID 14 (K): HA 4.154 4.154 4.262 -0.108 RESID 14 (K): CA 57.675 57.675 56.845 0.830 RESID 14 (K): CB 32.196 32.196 30.917 1.279 RESID 14 (K): H 8.011 8.011 8.663 -0.652 RESID 15 (A): HA 4.272 4.272 4.293 -0.021 RESID 15 (A): C 179.056 179.056 178.333 0.723 RESID 15 (A): CA 53.971 53.971 54.154 -0.183 RESID 15 (A): CB 18.684 18.684 19.511 -0.827 RESID 16 (E): N 120.136 120.136 116.716 3.420 RESID 16 (E): HA 4.215 4.215 4.204 0.011 RESID 16 (E): C 179.176 179.176 175.849 3.327 RESID 16 (E): CA 58.499 58.499 56.883 1.616 RESID 16 (E): CB 29.915 29.915 28.052 1.863 RESID 16 (E): H 8.599 8.599 8.780 -0.181 RESID 17 (E): N 120.683 120.683 117.463 3.220 RESID 17 (E): HA 4.074 4.074 4.462 -0.388 RESID 17 (E): CA 58.104 58.104 56.085 2.019 RESID 17 (E): CB 29.718 29.718 30.415 -0.697 RESID 17 (E): H 8.009 8.009 8.215 -0.206 RESID 18 (L): HA 4.330 4.330 4.643 -0.313 RESID 18 (L): CA 54.498 54.498 54.375 0.123 RESID 18 (L): CB 41.969 41.969 44.884 -2.915 RESID 18 (L): H 7.614 7.614 7.500 0.114 RESID 19 (N): HA 4.409 4.409 4.719 -0.310 RESID 19 (N): C 174.609 174.609 174.249 0.360 RESID 19 (N): CA 53.676 53.676 53.061 0.615 RESID 19 (N): CB 37.825 37.825 38.056 -0.231 RESID 20 (Q): N 118.736 118.736 118.357 0.379 RESID 20 (Q): HA 4.460 4.460 4.597 -0.137 RESID 20 (Q): C 176.659 176.659 174.799 1.860 RESID 20 (Q): CA 54.688 54.688 54.909 -0.221 RESID 20 (Q): CB 28.164 28.164 30.341 -2.177 RESID 20 (Q): H 8.340 8.340 7.162 1.178 RESID 21 (G): N 111.864 111.864 111.473 0.391 RESID 21 (G): CA 47.053 47.053 46.463 0.590 RESID 21 (G): H 8.455 8.455 8.560 -0.105 RESID 23 (L): HA 4.263 4.263 4.181 0.082 RESID 23 (L): C 179.620 179.620 177.390 2.230 RESID 23 (L): CA 56.394 56.394 55.865 0.529 RESID 23 (L): CB 41.551 41.551 41.988 -0.437 RESID 24 (M): N 120.657 120.657 115.899 4.758 RESID 24 (M): HA 4.077 4.077 4.357 -0.280 RESID 24 (M): CB 34.035 34.035 33.898 0.138 RESID 24 (M): H 8.219 8.219 7.459 0.760 RESID 25 (G): N 106.956 106.956 108.460 -1.504 RESID 25 (G): C 175.016 175.016 175.499 -0.483 RESID 25 (G): CA 47.771 47.771 46.471 1.300 RESID 25 (G): H 8.589 8.589 8.528 0.061 RESID 26 (R): N 119.970 119.970 122.990 -3.020 RESID 26 (R): HA 4.216 4.216 4.378 -0.162 RESID 26 (R): C 177.966 177.966 177.781 0.185 RESID 26 (R): CA 59.727 59.727 59.069 0.658 RESID 26 (R): CB 30.263 30.263 30.235 0.028 RESID 26 (R): H 8.297 8.297 7.824 0.473 RESID 27 (A): N 121.499 121.499 122.165 -0.666 RESID 27 (A): HA 4.264 4.264 3.864 0.400 RESID 27 (A): C 179.878 179.878 179.595 0.283 RESID 27 (A): CA 55.700 55.700 54.645 1.055 RESID 27 (A): CB 18.323 18.323 17.992 0.331 RESID 27 (A): H 7.816 7.816 8.256 -0.440 RESID 28 (L): N 117.285 117.285 119.336 -2.051 RESID 28 (L): HA 4.027 4.027 3.721 0.306 RESID 28 (L): C 178.158 178.158 178.822 -0.664 RESID 28 (L): CA 58.094 58.094 57.248 0.846 RESID 28 (L): CB 42.254 42.254 41.633 0.621 RESID 28 (L): H 8.066 8.066 7.724 0.342 RESID 29 (Y): N 119.594 119.594 119.969 -0.375 RESID 29 (Y): HA 3.994 3.994 4.337 -0.343 RESID 29 (Y): C 176.382 176.382 177.595 -1.213 RESID 29 (Y): CA 62.667 62.667 61.965 0.702 RESID 29 (Y): CB 38.910 38.910 38.690 0.220 RESID 29 (Y): H 8.568 8.568 8.538 0.030 RESID 30 (N): N 116.978 116.978 117.485 -0.507 RESID 30 (N): HA 4.261 4.261 4.408 -0.147 RESID 30 (N): C 178.521 178.521 177.644 0.877 RESID 30 (N): CA 55.924 55.924 56.263 -0.339 RESID 30 (N): CB 36.463 36.463 38.483 -2.020 RESID 30 (N): H 8.290 8.290 7.860 0.430 RESID 31 (I): N 122.107 122.107 119.894 2.213 RESID 31 (I): HA 3.357 3.357 3.743 -0.386 RESID 31 (I): C 178.007 178.007 177.637 0.370 RESID 31 (I): CA 66.197 66.197 65.320 0.877 RESID 31 (I): CB 37.686 37.686 37.479 0.207 RESID 31 (I): H 8.006 8.006 8.121 -0.115 RESID 32 (G): N 107.810 107.810 108.153 -0.343 RESID 32 (G): C 175.187 175.187 175.701 -0.514 RESID 32 (G): CA 48.520 48.520 46.895 1.625 RESID 32 (G): H 7.880 7.880 7.950 -0.070 RESID 33 (L): N 120.587 120.587 122.008 -1.421 RESID 33 (L): HA 4.056 4.056 3.961 0.095 RESID 33 (L): C 180.635 180.635 179.341 1.294 RESID 33 (L): CA 58.151 58.151 57.951 0.200 RESID 33 (L): CB 41.677 41.677 41.626 0.051 RESID 33 (L): H 8.117 8.117 7.852 0.265 RESID 34 (E): N 120.332 120.332 118.413 1.919 RESID 34 (E): HA 3.973 3.973 4.047 -0.074 RESID 34 (E): C 179.479 179.479 179.466 0.013 RESID 34 (E): CA 58.862 58.862 59.215 -0.353 RESID 34 (E): CB 29.151 29.151 29.009 0.142 RESID 34 (E): H 7.763 7.763 7.795 -0.032 RESID 35 (K): N 118.642 118.642 118.250 0.392 RESID 35 (K): HA 3.913 3.913 4.044 -0.131 RESID 35 (K): C 179.149 179.149 178.632 0.517 RESID 35 (K): CA 57.842 57.842 58.636 -0.794 RESID 35 (K): CB 30.714 30.714 31.944 -1.230 RESID 35 (K): H 8.573 8.573 8.062 0.511 RESID 36 (N): N 119.047 119.047 117.001 2.046 RESID 36 (N): HA 4.308 4.308 4.527 -0.219 RESID 36 (N): C 179.782 179.782 178.240 1.542 RESID 36 (N): CA 55.659 55.659 55.503 0.156 RESID 36 (N): CB 38.192 38.192 38.291 -0.099 RESID 36 (N): H 8.348 8.348 7.905 0.443 RESID 37 (K): N 121.477 121.477 120.431 1.046 RESID 37 (K): HA 4.084 4.084 4.107 -0.023 RESID 37 (K): C 177.938 177.938 178.159 -0.221 RESID 37 (K): CA 59.290 59.290 58.913 0.377 RESID 37 (K): CB 32.209 32.209 32.468 -0.259 RESID 37 (K): H 7.956 7.956 8.037 -0.081 RESID 38 (M): N 114.976 114.976 116.109 -1.133 RESID 38 (M): HA 4.519 4.519 4.480 0.039 RESID 38 (M): C 175.847 175.847 176.729 -0.882 RESID 38 (M): CA 55.264 55.264 55.683 -0.419 RESID 38 (M): CB 33.388 33.388 33.041 0.347 RESID 38 (M): H 7.394 7.394 7.730 -0.336 RESID 39 (G): N 107.575 107.575 108.004 -0.429 RESID 39 (G): C 174.994 174.994 174.528 0.466 RESID 39 (G): CA 45.751 45.751 45.258 0.493 RESID 39 (G): H 7.906 7.906 7.795 0.111 RESID 40 (K): N 122.563 122.563 123.248 -0.685 RESID 40 (K): HA 4.736 4.736 4.315 0.421 RESID 40 (K): C 175.847 175.847 175.114 0.733 RESID 40 (K): CA 53.380 53.380 55.229 -1.849 RESID 40 (K): CB 30.422 30.422 30.908 -0.486 RESID 40 (K): H 7.958 7.958 7.755 0.203 RESID 41 (A): N 123.662 123.662 124.267 -0.605 RESID 41 (A): HA 4.135 4.135 4.158 -0.023 RESID 41 (A): C 178.736 178.736 178.253 0.483 RESID 41 (A): CA 55.729 55.729 53.876 1.853 RESID 41 (A): CB 19.966 19.966 19.072 0.894 RESID 41 (A): H 7.487 7.487 7.781 -0.294 RESID 42 (R): N 118.612 118.612 119.696 -1.084 RESID 42 (R): HA 4.000 4.000 3.970 0.030 RESID 42 (R): C 178.901 178.901 177.899 1.002 RESID 42 (R): CA 58.797 58.797 58.944 -0.147 RESID 42 (R): CB 28.874 28.874 29.489 -0.615 RESID 42 (R): H 8.864 8.864 8.350 0.514 RESID 43 (E): N 120.194 120.194 118.691 1.503 RESID 43 (E): HA 4.123 4.123 3.714 0.409 RESID 43 (E): C 178.901 178.901 178.353 0.548 RESID 43 (E): CA 59.438 59.438 59.391 0.047 RESID 43 (E): CB 29.934 29.934 28.439 1.495 RESID 43 (E): H 8.062 8.062 8.289 -0.227 RESID 44 (A): N 121.369 121.369 122.507 -1.138 RESID 44 (A): HA 3.573 3.573 3.670 -0.097 RESID 44 (A): C 177.911 177.911 178.814 -0.903 RESID 44 (A): CA 55.762 55.762 55.056 0.706 RESID 44 (A): CB 18.548 18.548 18.120 0.428 RESID 44 (A): H 8.627 8.627 7.265 1.362 RESID 45 (A): N 117.108 117.108 120.355 -3.247 RESID 45 (A): HA 4.085 4.085 4.134 -0.049 RESID 45 (A): C 178.078 178.078 179.899 -1.821 RESID 45 (A): CA 55.576 55.576 54.959 0.617 RESID 45 (A): CB 17.440 17.440 18.265 -0.825 RESID 45 (A): H 8.310 8.310 7.669 0.641 RESID 46 (E): N 115.941 115.941 119.146 -3.205 RESID 46 (E): HA 3.919 3.919 4.133 -0.214 RESID 46 (E): C 179.341 179.341 179.384 -0.043 RESID 46 (E): CA 59.757 59.757 59.081 0.676 RESID 46 (E): CB 29.137 29.137 29.063 0.074 RESID 46 (E): H 7.451 7.451 7.798 -0.347 RESID 47 (Y): N 117.925 117.925 119.030 -1.105 RESID 47 (Y): HA 3.845 3.845 4.288 -0.443 RESID 47 (Y): C 178.544 178.544 178.648 -0.104 RESID 47 (Y): CA 64.664 64.664 59.328 5.336 RESID 47 (Y): CB 37.314 37.314 37.591 -0.277 RESID 47 (Y): H 7.746 7.746 7.752 -0.006 RESID 48 (F): N 118.758 118.758 119.122 -0.364 RESID 48 (F): HA 4.748 4.748 4.429 0.319 RESID 48 (F): C 178.227 178.227 178.217 0.010 RESID 48 (F): CA 59.553 59.553 60.218 -0.665 RESID 48 (F): CB 38.149 38.149 38.216 -0.067 RESID 48 (F): H 9.054 9.054 8.170 0.884 RESID 49 (F): N 120.234 120.234 121.799 -1.565 RESID 49 (F): HA 4.498 4.498 4.386 0.112 RESID 49 (F): C 176.645 176.645 177.233 -0.588 RESID 49 (F): CA 61.221 61.221 61.197 0.025 RESID 49 (F): CB 40.289 40.289 39.301 0.988 RESID 49 (F): H 8.981 8.981 8.194 0.787 RESID 50 (R): N 117.925 117.925 118.682 -0.757 RESID 50 (R): HA 3.780 3.780 3.828 -0.048 RESID 50 (R): C 179.369 179.369 178.653 0.716 RESID 50 (R): CA 59.829 59.829 59.437 0.392 RESID 50 (R): CB 30.523 30.523 30.001 0.522 RESID 50 (R): H 8.450 8.450 8.559 -0.109 RESID 51 (A): N 120.897 120.897 121.924 -1.027 RESID 51 (A): HA 3.716 3.716 3.991 -0.275 RESID 51 (A): C 177.085 177.085 178.870 -1.785 RESID 51 (A): CA 55.098 55.098 54.966 0.132 RESID 51 (A): CB 17.266 17.266 18.469 -1.203 RESID 51 (A): H 8.697 8.697 8.123 0.574 RESID 52 (A): N 120.007 120.007 121.186 -1.179 RESID 52 (A): HA 4.069 4.069 4.397 -0.328 RESID 52 (A): C 178.067 178.067 179.795 -1.728 RESID 52 (A): CA 56.108 56.108 55.161 0.947 RESID 52 (A): CB 17.253 17.253 18.728 -1.475 RESID 52 (A): H 8.483 8.483 7.874 0.609 RESID 53 (I): N 116.864 116.864 118.857 -1.993 RESID 53 (I): HA 3.183 3.183 3.175 0.008 RESID 53 (I): C 178.323 178.323 177.628 0.695 RESID 53 (I): CA 65.765 65.765 65.207 0.558 RESID 53 (I): CB 38.476 38.476 37.639 0.837 RESID 53 (I): H 8.033 8.033 7.885 0.148 RESID 54 (V): N 119.604 119.604 120.215 -0.611 RESID 54 (V): HA 3.491 3.491 3.419 0.072 RESID 54 (V): C 178.200 178.200 178.107 0.093 RESID 54 (V): CA 66.376 66.376 66.604 -0.228 RESID 54 (V): CB 31.408 31.408 31.422 -0.013 RESID 54 (V): H 7.126 7.126 7.234 -0.108 RESID 55 (F): N 118.386 118.386 118.201 0.185 RESID 55 (F): HA 4.536 4.536 4.118 0.418 RESID 55 (F): C 178.571 178.571 177.845 0.726 RESID 55 (F): CA 59.487 59.487 61.352 -1.865 RESID 55 (F): CB 38.157 38.157 37.824 0.333 RESID 55 (F): H 9.061 9.061 8.141 0.920 RESID 56 (Y): N 119.488 119.488 120.849 -1.361 RESID 56 (Y): HA 4.351 4.351 3.893 0.458 RESID 56 (Y): C 178.871 178.871 177.161 1.710 RESID 56 (Y): CA 59.494 59.494 61.265 -1.771 RESID 56 (Y): CB 37.803 37.803 37.934 -0.131 RESID 56 (Y): H 8.975 8.975 8.189 0.786 RESID 57 (K): N 121.083 121.083 116.740 4.343 RESID 57 (K): HA 3.463 3.463 3.551 -0.088 RESID 57 (K): C 178.103 178.103 177.854 0.249 RESID 57 (K): CA 58.845 58.845 58.070 0.775 RESID 57 (K): CB 31.725 31.725 32.009 -0.284 RESID 57 (K): H 7.753 7.753 7.570 0.183 RESID 58 (E): N 114.098 114.098 114.504 -0.406 RESID 58 (E): HA 4.157 4.157 4.251 -0.094 RESID 58 (E): C 175.655 175.655 176.397 -0.742 RESID 58 (E): CA 55.134 55.134 55.791 -0.657 RESID 58 (E): CB 29.640 29.640 29.963 -0.323 RESID 58 (E): H 7.849 7.849 7.685 0.164 RESID 59 (H): N 115.781 115.781 113.913 1.868 RESID 59 (H): HA 4.210 4.210 4.372 -0.162 RESID 59 (H): C 173.784 173.784 174.206 -0.422 RESID 59 (H): CA 56.411 56.411 57.074 -0.663 RESID 59 (H): CB 25.838 25.838 26.997 -1.159 RESID 59 (H): H 7.659 7.659 7.494 0.165 RESID 60 (D): N 118.780 118.780 120.596 -1.816 RESID 60 (D): HA 4.859 4.859 4.715 0.144 RESID 60 (D): C 175.847 175.847 176.688 -0.841 RESID 60 (D): CA 51.803 51.803 53.536 -1.734 RESID 60 (D): CB 40.131 40.131 40.360 -0.229 RESID 60 (D): H 8.660 8.660 8.213 0.447 RESID 61 (T): N 118.884 118.884 117.744 1.140 RESID 61 (T): HA 3.763 3.763 4.023 -0.260 RESID 61 (T): C 175.886 175.886 176.054 -0.168 RESID 61 (T): CA 66.159 66.159 66.009 0.150 RESID 61 (T): CB 68.168 68.168 68.543 -0.375 RESID 61 (T): H 7.955 7.955 8.023 -0.068 RESID 62 (D): N 121.668 121.668 122.228 -0.560 RESID 62 (D): HA 4.262 4.262 4.286 -0.024 RESID 62 (D): C 178.461 178.461 178.132 0.329 RESID 62 (D): CA 57.449 57.449 56.897 0.552 RESID 62 (D): CB 40.935 40.935 40.402 0.533 RESID 62 (D): H 8.298 8.298 8.032 0.266 RESID 63 (G): N 109.003 109.003 107.083 1.920 RESID 63 (G): C 175.517 175.517 175.556 -0.039 RESID 63 (G): CA 46.059 46.059 46.085 -0.026 RESID 63 (G): H 8.018 8.018 8.179 -0.161 RESID 64 (L): N 122.504 122.504 122.770 -0.266 RESID 64 (L): HA 4.082 4.082 4.184 -0.102 RESID 64 (L): C 177.333 177.333 178.288 -0.955 RESID 64 (L): CA 58.493 58.493 57.305 1.188 RESID 64 (L): CB 42.107 42.107 41.889 0.218 RESID 64 (L): H 8.073 8.073 7.858 0.215 RESID 65 (R): N 118.626 118.626 118.821 -0.195 RESID 65 (R): HA 3.892 3.892 3.930 -0.038 RESID 65 (R): C 179.045 179.045 178.466 0.579 RESID 65 (R): CA 59.855 59.855 59.723 0.132 RESID 65 (R): CB 29.935 29.935 30.052 -0.117 RESID 65 (R): H 8.491 8.491 8.051 0.440 RESID 66 (R): N 119.009 119.009 119.296 -0.287 RESID 66 (R): HA 3.967 3.967 4.009 -0.042 RESID 66 (R): C 178.943 178.943 177.685 1.258 RESID 66 (R): CA 59.213 59.213 59.011 0.202 RESID 66 (R): CB 29.551 29.551 29.891 -0.340 RESID 66 (R): H 7.601 7.601 7.886 -0.285 RESID 67 (A): N 122.174 122.174 120.964 1.210 RESID 67 (A): HA 4.177 4.177 4.405 -0.228 RESID 67 (A): C 178.654 178.654 179.531 -0.877 RESID 67 (A): CA 56.094 56.094 54.787 1.307 RESID 67 (A): CB 17.879 17.879 18.386 -0.507 RESID 67 (A): H 8.681 8.681 7.981 0.700 RESID 68 (A): N 119.208 119.208 121.691 -2.483 RESID 68 (A): HA 3.951 3.951 3.960 -0.009 RESID 68 (A): C 179.562 179.562 179.102 0.460 RESID 68 (A): CA 55.565 55.565 55.334 0.230 RESID 68 (A): CB 17.841 17.841 18.132 -0.291 RESID 68 (A): H 9.060 9.060 8.108 0.952 RESID 69 (K): N 119.434 119.434 118.591 0.843 RESID 69 (K): HA 3.990 3.990 3.955 0.035 RESID 69 (K): C 178.929 178.929 179.203 -0.274 RESID 69 (K): CA 59.535 59.535 59.620 -0.085 RESID 69 (K): CB 32.110 32.110 32.409 -0.299 RESID 69 (K): H 7.997 7.997 7.955 0.042 RESID 70 (S): N 116.406 116.406 116.251 0.155 RESID 70 (S): HA 3.908 3.908 4.072 -0.164 RESID 70 (S): C 175.957 175.957 176.063 -0.106 RESID 70 (S): CA 62.776 62.776 61.213 1.563 RESID 70 (S): CB 60.389 60.389 62.633 -2.244 RESID 70 (S): H 8.105 8.105 7.708 0.397 RESID 71 (L): N 123.712 123.712 123.603 0.109 RESID 71 (L): HA 4.081 4.081 4.096 -0.015 RESID 71 (L): C 176.893 176.893 178.020 -1.127 RESID 71 (L): CA 58.977 58.977 58.371 0.606 RESID 71 (L): CB 42.444 42.444 42.010 0.434 RESID 71 (L): H 8.315 8.315 7.923 0.392 RESID 72 (K): N 117.431 117.431 116.951 0.480 RESID 72 (K): HA 3.862 3.862 4.005 -0.143 RESID 72 (K): C 179.617 179.617 178.946 0.671 RESID 72 (K): CA 59.540 59.540 59.427 0.113 RESID 72 (K): CB 31.990 31.990 31.901 0.089 RESID 72 (K): H 7.785 7.785 7.582 0.203 RESID 73 (E): N 117.402 117.402 119.053 -1.651 RESID 73 (E): HA 4.019 4.019 4.328 -0.309 RESID 73 (E): C 178.475 178.475 177.880 0.595 RESID 73 (E): CA 58.645 58.645 57.886 0.759 RESID 73 (E): CB 29.409 29.409 29.787 -0.378 RESID 73 (E): H 7.920 7.920 7.635 0.285 RESID 74 (A): N 122.211 122.211 122.071 0.140 RESID 74 (A): HA 4.319 4.319 4.285 0.034 RESID 74 (A): C 178.839 178.839 178.605 0.234 RESID 74 (A): CA 54.378 54.378 54.546 -0.168 RESID 74 (A): CB 17.530 17.530 19.078 -1.548 RESID 74 (A): H 8.010 8.010 7.804 0.206 RESID 75 (I): N 113.486 113.486 117.268 -3.782 RESID 75 (I): HA 3.415 3.415 3.790 -0.375 RESID 75 (I): C 177.333 177.333 178.624 -1.291 RESID 75 (I): CA 65.814 65.814 64.570 1.244 RESID 75 (I): CB 38.197 38.197 38.324 -0.127 RESID 75 (I): H 7.405 7.405 7.720 -0.315 RESID 76 (T): N 105.977 105.977 113.611 -7.634 RESID 76 (T): HA 3.963 3.963 4.117 -0.154 RESID 76 (T): C 174.609 174.609 175.233 -0.624 RESID 76 (T): CA 63.773 63.773 64.331 -0.558 RESID 76 (T): CB 68.757 68.757 68.717 0.040 RESID 76 (T): H 7.217 7.217 7.798 -0.581 RESID 77 (A): N 122.534 122.534 123.179 -0.645 RESID 77 (A): HA 4.417 4.417 4.526 -0.109 RESID 77 (A): C 177.085 177.085 177.378 -0.293 RESID 77 (A): CA 51.628 51.628 51.359 0.269 RESID 77 (A): CB 19.781 19.781 19.399 0.382 RESID 77 (A): H 7.486 7.486 7.518 -0.032 RESID 78 (I): N 123.223 123.223 121.924 1.299 RESID 78 (I): HA 4.212 4.212 4.014 0.198 RESID 78 (I): C 174.939 174.939 174.969 -0.030 RESID 78 (I): CA 59.798 59.798 60.555 -0.757 RESID 78 (I): CB 39.616 39.616 37.967 1.649 RESID 78 (I): H 7.428 7.428 7.144 0.284 RESID 79 (P): HA 4.438 4.438 4.517 -0.079 RESID 79 (P): CA 64.085 64.085 62.246 1.839 RESID 79 (P): CB 32.309 32.309 32.418 -0.109 RESID 83 (G): N 105.726 105.726 112.092 -6.366 RESID 83 (G): C 175.765 175.765 174.565 1.200 RESID 83 (G): CA 46.491 46.491 45.665 0.826 RESID 83 (G): H 7.613 7.613 8.776 -1.163 RESID 84 (R): HA 3.884 3.884 3.838 0.046 RESID 84 (R): CA 60.321 60.321 58.369 1.952 RESID 84 (R): CB 30.827 30.827 27.955 2.872 RESID 86 (E): HA 3.984 3.984 4.286 -0.302 RESID 86 (E): C 179.163 179.163 177.225 1.938 RESID 86 (E): CA 59.196 59.196 57.055 2.141 RESID 86 (E): CB 28.928 28.928 29.384 -0.456 RESID 86 (E): H 7.965 7.965 7.527 0.438 RESID 87 (A): N 122.092 122.092 122.797 -0.705 RESID 87 (A): HA 4.199 4.199 4.075 0.124 RESID 87 (A): C 178.980 178.980 179.186 -0.206 RESID 87 (A): CA 54.669 54.669 54.301 0.368 RESID 87 (A): CB 18.413 18.413 18.509 -0.096 RESID 87 (A): H 8.108 8.108 8.037 0.071 RESID 88 (K): N 118.808 118.808 118.560 0.248 RESID 88 (K): HA 3.893 3.893 4.007 -0.114 RESID 88 (K): C 179.341 179.341 178.414 0.927 RESID 88 (K): CA 60.003 60.003 58.948 1.055 RESID 88 (K): CB 32.226 32.226 32.259 -0.033 RESID 88 (K): H 8.501 8.501 7.926 0.575 RESID 89 (E): N 119.454 119.454 118.429 1.025 RESID 89 (E): HA 3.995 3.995 4.035 -0.040 RESID 89 (E): C 179.017 179.017 178.749 0.268 RESID 89 (E): CA 58.943 58.943 58.667 0.276 RESID 89 (E): CB 28.832 28.832 28.740 0.092 RESID 89 (E): H 7.544 7.544 7.904 -0.360 RESID 90 (M): N 119.262 119.262 117.666 1.596 RESID 90 (M): HA 3.284 3.284 3.706 -0.422 RESID 90 (M): C 177.003 177.003 177.897 -0.894 RESID 90 (M): CA 59.168 59.168 58.462 0.706 RESID 90 (M): CB 33.468 33.468 31.599 1.869 RESID 90 (M): H 7.600 7.600 7.239 0.361 RESID 91 (A): N 120.041 120.041 122.278 -2.237 RESID 91 (A): HA 3.868 3.868 3.979 -0.111 RESID 91 (A): C 179.039 179.039 179.225 -0.186 RESID 91 (A): CA 55.030 55.030 55.126 -0.096 RESID 91 (A): CB 18.084 18.084 18.056 0.028 RESID 91 (A): H 8.212 8.212 7.553 0.659 RESID 92 (K): N 118.442 118.442 117.445 0.997 RESID 92 (K): HA 3.922 3.922 3.873 0.049 RESID 92 (K): C 178.874 178.874 178.961 -0.087 RESID 92 (K): CA 59.121 59.121 59.269 -0.148 RESID 92 (K): CB 32.243 32.243 31.979 0.264 RESID 92 (K): H 7.819 7.819 7.372 0.447 RESID 93 (K): N 119.228 119.228 118.954 0.274 RESID 93 (K): HA 3.577 3.577 3.649 -0.072 RESID 93 (K): C 176.618 176.618 178.088 -1.470 RESID 93 (K): CA 58.126 58.126 58.528 -0.402 RESID 93 (K): CB 31.145 31.145 31.653 -0.508 RESID 93 (K): H 7.449 7.449 7.635 -0.186 RESID 94 (A): N 117.825 117.825 120.966 -3.141 RESID 94 (A): HA 3.781 3.781 3.779 0.002 RESID 94 (A): C 178.736 178.736 179.579 -0.843 RESID 94 (A): CA 54.878 54.878 54.892 -0.014 RESID 94 (A): CB 17.243 17.243 18.219 -0.976 RESID 94 (A): H 7.698 7.698 7.635 0.063 RESID 95 (E): N 115.361 115.361 118.714 -3.353 RESID 95 (E): HA 3.909 3.909 3.959 -0.050 RESID 95 (E): C 178.984 178.984 179.224 -0.240 RESID 95 (E): CA 59.380 59.380 59.310 0.070 RESID 95 (E): CB 29.476 29.476 29.003 0.473 RESID 95 (E): H 7.907 7.907 7.905 0.002 RESID 96 (E): N 121.608 121.608 119.272 2.336 RESID 96 (E): HA 3.949 3.949 4.083 -0.134 RESID 96 (E): C 180.249 180.249 179.423 0.826 RESID 96 (E): CA 59.197 59.197 58.792 0.405 RESID 96 (E): CB 28.880 28.880 29.032 -0.152 RESID 96 (E): H 7.815 7.815 7.534 0.281 RESID 97 (W): N 122.511 122.511 119.824 2.687 RESID 97 (W): HA 4.398 4.398 4.401 -0.003 RESID 97 (W): C 178.007 178.007 178.779 -0.772 RESID 97 (W): CA 57.736 57.736 58.833 -1.097 RESID 97 (W): CB 27.978 27.978 28.139 -0.161 RESID 97 (W): H 8.069 8.069 8.027 0.042 RESID 98 (L): N 119.235 119.235 121.073 -1.838 RESID 98 (L): HA 4.083 4.083 4.049 0.034 RESID 98 (L): C 178.599 178.599 179.075 -0.476 RESID 98 (L): CA 57.654 57.654 58.347 -0.693 RESID 98 (L): CB 41.965 41.965 41.760 0.205 RESID 98 (L): H 8.077 8.077 7.785 0.292 RESID 99 (Q): N 117.609 117.609 117.101 0.508 RESID 99 (Q): HA 4.116 4.116 4.013 0.103 RESID 99 (Q): C 177.636 177.636 178.492 -0.856 RESID 99 (Q): CA 57.720 57.720 58.626 -0.906 RESID 99 (Q): CB 28.246 28.246 28.204 0.042 RESID 99 (Q): H 8.077 8.077 8.256 -0.179 RESID 100 (A): N 122.106 122.106 121.733 0.373 RESID 100 (A): HA 4.305 4.305 4.219 0.086 RESID 100 (A): C 179.424 179.424 179.666 -0.242 RESID 100 (A): CA 54.053 54.053 54.530 -0.477 RESID 100 (A): CB 18.553 18.553 18.396 0.157 RESID 100 (A): H 7.944 7.944 7.788 0.156 RESID 101 (E): N 117.817 117.817 118.709 -0.892 RESID 101 (E): HA 4.356 4.356 4.227 0.129 RESID 101 (E): C 177.415 177.415 178.440 -1.025 RESID 101 (E): CA 57.013 57.013 58.374 -1.361 RESID 101 (E): CB 30.399 30.399 29.758 0.641 RESID 101 (E): H 8.162 8.162 8.108 0.054 RESID 102 (Q): N 118.194 118.194 117.685 0.509 RESID 102 (Q): HA 4.334 4.334 4.318 0.016 RESID 102 (Q): C 175.755 175.755 177.013 -1.258 RESID 102 (Q): CA 56.327 56.327 55.947 0.380 RESID 102 (Q): CB 29.294 29.294 29.367 -0.073 RESID 102 (Q): H 8.094 8.094 7.581 0.513 RESID 103 (N): N 119.032 119.032 116.848 2.184 RESID 103 (N): HA 4.790 4.790 4.405 0.385 RESID 103 (N): C 173.949 173.949 174.413 -0.464 RESID 103 (N): CA 53.029 53.029 53.892 -0.863 RESID 103 (N): CB 39.050 39.050 37.835 1.215 RESID 103 (N): H 8.149 8.149 8.370 -0.221 N HA C CA CB H RESID 3 (E): 5.288 0.429 ----- -1.127 1.679 0.515 RESID 4 (N): ----- 0.090 -1.591 -0.826 -0.919 ----- RESID 5 (I): -1.964 0.026 ----- -1.977 -0.037 0.096 RESID 6 (A): 1.950 -0.154 ----- -0.645 0.145 -0.113 RESID 7 (K): ----- 0.052 -0.207 -0.307 -0.210 ----- RESID 8 (F): 2.592 0.335 -0.788 -0.825 1.008 0.154 RESID 9 (E): ----- 0.053 ----- 0.135 0.596 ----- RESID 11 (A): -0.005 -0.131 ----- 0.841 -1.459 0.272 RESID 12 (Y): ----- -0.289 ----- 1.698 0.028 ----- RESID 13 (K): -5.858 -0.451 ----- 2.818 -1.158 0.352 RESID 14 (K): ----- -0.108 ----- 0.830 1.279 -0.652 RESID 15 (A): ----- -0.021 0.723 -0.183 -0.827 ----- RESID 16 (E): 3.420 0.011 3.327 1.616 1.863 -0.181 RESID 17 (E): 3.220 -0.388 ----- 2.019 -0.697 -0.206 RESID 18 (L): ----- -0.313 ----- 0.123 -2.915 0.114 RESID 19 (N): ----- -0.310 0.360 0.615 -0.231 ----- RESID 20 (Q): 0.379 -0.137 1.860 -0.221 -2.177 1.178 RESID 21 (G): 0.391 ----- ----- 0.590 ----- -0.105 RESID 23 (L): ----- 0.082 2.230 0.529 -0.437 ----- RESID 24 (M): 4.758 -0.280 ----- ----- 0.138 0.760 RESID 25 (G): -1.504 ----- -0.483 1.300 ----- 0.061 RESID 26 (R): -3.020 -0.162 0.185 0.658 0.028 0.473 RESID 27 (A): -0.666 0.400 0.283 1.055 0.331 -0.440 RESID 28 (L): -2.051 0.306 -0.664 0.846 0.621 0.342 RESID 29 (Y): -0.375 -0.343 -1.213 0.702 0.220 0.030 RESID 30 (N): -0.507 -0.147 0.877 -0.339 -2.020 0.430 RESID 31 (I): 2.213 -0.386 0.370 0.877 0.207 -0.115 RESID 32 (G): -0.343 ----- -0.514 1.625 ----- -0.070 RESID 33 (L): -1.421 0.095 1.294 0.200 0.051 0.265 RESID 34 (E): 1.919 -0.074 0.013 -0.353 0.142 -0.032 RESID 35 (K): 0.392 -0.131 0.517 -0.794 -1.230 0.511 RESID 36 (N): 2.046 -0.219 1.542 0.156 -0.099 0.443 RESID 37 (K): 1.046 -0.023 -0.221 0.377 -0.259 -0.081 RESID 38 (M): -1.133 0.039 -0.882 -0.419 0.347 -0.336 RESID 39 (G): -0.429 ----- 0.466 0.493 ----- 0.111 RESID 40 (K): -0.685 0.421 0.733 -1.849 -0.486 0.203 RESID 41 (A): -0.605 -0.023 0.483 1.853 0.894 -0.294 RESID 42 (R): -1.084 0.030 1.002 -0.147 -0.615 0.514 RESID 43 (E): 1.503 0.409 0.548 0.047 1.495 -0.227 RESID 44 (A): -1.138 -0.097 -0.903 0.706 0.428 1.362 RESID 45 (A): -3.247 -0.049 -1.821 0.617 -0.825 0.641 RESID 46 (E): -3.205 -0.214 -0.043 0.676 0.074 -0.347 RESID 47 (Y): -1.105 -0.443 -0.104 5.336 -0.277 -0.006 RESID 48 (F): -0.364 0.319 0.010 -0.665 -0.067 0.884 RESID 49 (F): -1.565 0.112 -0.588 0.025 0.988 0.787 RESID 50 (R): -0.757 -0.048 0.716 0.392 0.522 -0.109 RESID 51 (A): -1.027 -0.275 -1.785 0.132 -1.203 0.574 RESID 52 (A): -1.179 -0.328 -1.728 0.947 -1.475 0.609 RESID 53 (I): -1.993 0.008 0.695 0.558 0.837 0.148 RESID 54 (V): -0.611 0.072 0.093 -0.228 -0.013 -0.108 RESID 55 (F): 0.185 0.418 0.726 -1.865 0.333 0.920 RESID 56 (Y): -1.361 0.458 1.710 -1.771 -0.131 0.786 RESID 57 (K): 4.343 -0.088 0.249 0.775 -0.284 0.183 RESID 58 (E): -0.406 -0.094 -0.742 -0.657 -0.323 0.164 RESID 59 (H): 1.868 -0.162 -0.422 -0.663 -1.159 0.165 RESID 60 (D): -1.816 0.144 -0.841 -1.734 -0.229 0.447 RESID 61 (T): 1.140 -0.260 -0.168 0.150 -0.375 -0.068 RESID 62 (D): -0.560 -0.024 0.329 0.552 0.533 0.266 RESID 63 (G): 1.920 ----- -0.039 -0.026 ----- -0.161 RESID 64 (L): -0.266 -0.102 -0.955 1.188 0.218 0.215 RESID 65 (R): -0.195 -0.038 0.579 0.132 -0.117 0.440 RESID 66 (R): -0.287 -0.042 1.258 0.202 -0.340 -0.285 RESID 67 (A): 1.210 -0.228 -0.877 1.307 -0.507 0.700 RESID 68 (A): -2.483 -0.009 0.460 0.230 -0.291 0.952 RESID 69 (K): 0.843 0.035 -0.274 -0.085 -0.299 0.042 RESID 70 (S): 0.155 -0.164 -0.106 1.563 -2.244 0.397 RESID 71 (L): 0.109 -0.015 -1.127 0.606 0.434 0.392 RESID 72 (K): 0.480 -0.143 0.671 0.113 0.089 0.203 RESID 73 (E): -1.651 -0.309 0.595 0.759 -0.378 0.285 RESID 74 (A): 0.140 0.034 0.234 -0.168 -1.548 0.206 RESID 75 (I): -3.782 -0.375 -1.291 1.244 -0.127 -0.315 RESID 76 (T): -7.634 -0.154 -0.624 -0.558 0.040 -0.581 RESID 77 (A): -0.645 -0.109 -0.293 0.269 0.382 -0.032 RESID 78 (I): 1.299 0.198 -0.030 -0.757 1.649 0.284 RESID 79 (P): ----- -0.079 ----- 1.839 -0.109 ----- RESID 83 (G): -6.366 ----- 1.200 0.826 ----- -1.163 RESID 84 (R): ----- 0.046 ----- 1.952 2.872 ----- RESID 86 (E): ----- -0.302 1.938 2.141 -0.456 0.438 RESID 87 (A): -0.705 0.124 -0.206 0.368 -0.096 0.071 RESID 88 (K): 0.248 -0.114 0.927 1.055 -0.033 0.575 RESID 89 (E): 1.025 -0.040 0.268 0.276 0.092 -0.360 RESID 90 (M): 1.596 -0.422 -0.894 0.706 1.869 0.361 RESID 91 (A): -2.237 -0.111 -0.186 -0.096 0.028 0.659 RESID 92 (K): 0.997 0.049 -0.087 -0.148 0.264 0.447 RESID 93 (K): 0.274 -0.072 -1.470 -0.402 -0.508 -0.186 RESID 94 (A): -3.141 0.002 -0.843 -0.014 -0.976 0.063 RESID 95 (E): -3.353 -0.050 -0.240 0.070 0.473 0.002 RESID 96 (E): 2.336 -0.134 0.826 0.405 -0.152 0.281 RESID 97 (W): 2.687 -0.003 -0.772 -1.097 -0.161 0.042 RESID 98 (L): -1.838 0.034 -0.476 -0.693 0.205 0.292 RESID 99 (Q): 0.508 0.103 -0.856 -0.906 0.042 -0.179 RESID 100 (A): 0.373 0.086 -0.242 -0.477 0.157 0.156 RESID 101 (E): -0.892 0.129 -1.025 -1.361 0.641 0.054 RESID 102 (Q): 0.509 0.016 -1.258 0.380 -0.073 0.513 RESID 103 (N): 2.184 0.385 -0.464 -0.863 1.215 -0.221 DATA CS_STAT_INFO N RMS: 2.213 ppm Count: 83 Average Difference: 0.240 +/- 2.214 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 102 Average Difference: 0.057 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 82 Average Difference: -0.002 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 95 Average Difference: -0.246 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 90 Average Difference: 0.051 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 86 Average Difference: -0.184 +/- 0.411 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.764 -0.190 RESID 2 (D): C 176.630 176.630 176.795 -0.165 RESID 2 (D): CA 55.042 55.042 54.498 0.544 RESID 2 (D): CB 40.901 40.901 41.412 -0.511 RESID 3 (E): N 121.683 121.683 122.192 -0.509 RESID 3 (E): HA 4.180 4.180 4.011 0.169 RESID 3 (E): CA 57.896 57.896 59.443 -1.546 RESID 3 (E): CB 29.407 29.407 29.481 -0.074 RESID 3 (E): H 8.889 8.889 8.634 0.255 RESID 4 (N): HA 4.445 4.445 4.403 0.042 RESID 4 (N): C 176.095 176.095 177.796 -1.701 RESID 4 (N): CA 54.645 54.645 55.797 -1.153 RESID 4 (N): CB 37.806 37.806 37.536 0.270 RESID 5 (I): N 119.355 119.355 120.848 -1.493 RESID 5 (I): HA 3.877 3.877 3.963 -0.086 RESID 5 (I): CA 64.081 64.081 64.784 -0.703 RESID 5 (I): CB 37.691 37.691 37.745 -0.054 RESID 5 (I): H 8.018 8.018 8.002 0.016 RESID 6 (A): N 123.430 123.430 120.880 2.550 RESID 6 (A): HA 4.249 4.249 3.981 0.268 RESID 6 (A): CA 54.171 54.171 55.186 -1.015 RESID 6 (A): CB 18.244 18.244 18.011 0.233 RESID 6 (A): H 8.041 8.041 8.059 -0.018 RESID 7 (K): HA 4.030 4.030 4.012 0.018 RESID 7 (K): C 178.778 178.778 178.997 -0.219 RESID 7 (K): CA 58.754 58.754 58.766 -0.012 RESID 7 (K): CB 32.013 32.013 32.142 -0.129 RESID 8 (F): N 120.439 120.439 118.374 2.065 RESID 8 (F): HA 4.674 4.674 4.315 0.359 RESID 8 (F): C 177.470 177.470 178.116 -0.646 RESID 8 (F): CA 59.155 59.155 60.039 -0.884 RESID 8 (F): CB 39.276 39.276 37.990 1.286 RESID 8 (F): H 7.908 7.908 7.358 0.550 RESID 9 (E): HA 4.129 4.129 4.078 0.051 RESID 9 (E): CA 59.112 59.112 59.107 0.005 RESID 9 (E): CB 29.794 29.794 28.849 0.945 RESID 11 (A): N 122.712 122.712 119.611 3.101 RESID 11 (A): HA 4.206 4.206 4.258 -0.052 RESID 11 (A): CA 54.170 54.170 53.699 0.471 RESID 11 (A): CB 18.261 18.261 19.498 -1.237 RESID 11 (A): H 7.945 7.945 7.498 0.447 RESID 12 (Y): HA 4.121 4.121 4.535 -0.414 RESID 12 (Y): CA 59.166 59.166 57.143 2.023 RESID 12 (Y): CB 38.000 38.000 38.581 -0.581 RESID 13 (K): N 120.452 120.452 125.506 -5.054 RESID 13 (K): HA 4.040 4.040 4.448 -0.408 RESID 13 (K): CA 57.813 57.813 54.706 3.107 RESID 13 (K): CB 32.327 32.327 31.880 0.447 RESID 13 (K): H 8.017 8.017 7.852 0.165 RESID 14 (K): HA 4.154 4.154 4.385 -0.231 RESID 14 (K): CA 57.675 57.675 57.274 0.401 RESID 14 (K): CB 32.196 32.196 31.805 0.391 RESID 14 (K): H 8.011 8.011 8.020 -0.009 RESID 15 (A): HA 4.272 4.272 4.761 -0.489 RESID 15 (A): C 179.056 179.056 177.760 1.296 RESID 15 (A): CA 53.971 53.971 52.180 1.791 RESID 15 (A): CB 18.684 18.684 19.426 -0.742 RESID 16 (E): N 120.136 120.136 119.585 0.551 RESID 16 (E): HA 4.215 4.215 4.153 0.062 RESID 16 (E): C 179.176 179.176 178.595 0.581 RESID 16 (E): CA 58.499 58.499 58.087 0.412 RESID 16 (E): CB 29.915 29.915 29.961 -0.046 RESID 16 (E): H 8.599 8.599 8.616 -0.017 RESID 17 (E): N 120.683 120.683 119.885 0.798 RESID 17 (E): HA 4.074 4.074 4.115 -0.041 RESID 17 (E): CA 58.104 58.104 57.859 0.245 RESID 17 (E): CB 29.718 29.718 29.402 0.316 RESID 17 (E): H 8.009 8.009 8.457 -0.448 RESID 18 (L): HA 4.330 4.330 4.379 -0.049 RESID 18 (L): CA 54.498 54.498 53.920 0.577 RESID 18 (L): CB 41.969 41.969 42.554 -0.585 RESID 18 (L): H 7.614 7.614 7.539 0.075 RESID 19 (N): HA 4.409 4.409 4.401 0.008 RESID 19 (N): C 174.609 174.609 175.167 -0.558 RESID 19 (N): CA 53.676 53.676 54.063 -0.387 RESID 19 (N): CB 37.825 37.825 38.914 -1.089 RESID 20 (Q): N 118.736 118.736 118.339 0.397 RESID 20 (Q): HA 4.460 4.460 4.324 0.136 RESID 20 (Q): C 176.659 176.659 175.747 0.912 RESID 20 (Q): CA 54.688 54.688 56.614 -1.926 RESID 20 (Q): CB 28.164 28.164 28.245 -0.081 RESID 20 (Q): H 8.340 8.340 7.791 0.549 RESID 21 (G): N 111.864 111.864 112.332 -0.468 RESID 21 (G): CA 47.053 47.053 45.787 1.266 RESID 21 (G): H 8.455 8.455 8.760 -0.305 RESID 23 (L): HA 4.263 4.263 4.075 0.188 RESID 23 (L): C 179.620 179.620 177.480 2.140 RESID 23 (L): CA 56.394 56.394 56.411 -0.017 RESID 23 (L): CB 41.551 41.551 41.752 -0.201 RESID 24 (M): N 120.657 120.657 115.201 5.456 RESID 24 (M): HA 4.077 4.077 4.455 -0.378 RESID 24 (M): CB 34.035 34.035 32.953 1.082 RESID 24 (M): H 8.219 8.219 7.417 0.802 RESID 25 (G): N 106.956 106.956 108.164 -1.208 RESID 25 (G): C 175.016 175.016 176.753 -1.737 RESID 25 (G): CA 47.771 47.771 47.134 0.637 RESID 25 (G): H 8.589 8.589 8.149 0.440 RESID 26 (R): N 119.970 119.970 123.200 -3.230 RESID 26 (R): HA 4.216 4.216 4.484 -0.268 RESID 26 (R): C 177.966 177.966 178.342 -0.376 RESID 26 (R): CA 59.727 59.727 58.681 1.046 RESID 26 (R): CB 30.263 30.263 30.185 0.078 RESID 26 (R): H 8.297 8.297 8.367 -0.070 RESID 27 (A): N 121.499 121.499 121.479 0.020 RESID 27 (A): HA 4.264 4.264 4.118 0.146 RESID 27 (A): C 179.878 179.878 179.887 -0.009 RESID 27 (A): CA 55.700 55.700 54.786 0.914 RESID 27 (A): CB 18.323 18.323 18.352 -0.029 RESID 27 (A): H 7.816 7.816 8.063 -0.247 RESID 28 (L): N 117.285 117.285 118.457 -1.172 RESID 28 (L): HA 4.027 4.027 3.749 0.278 RESID 28 (L): C 178.158 178.158 178.540 -0.382 RESID 28 (L): CA 58.094 58.094 57.047 1.047 RESID 28 (L): CB 42.254 42.254 41.680 0.574 RESID 28 (L): H 8.066 8.066 7.789 0.277 RESID 29 (Y): N 119.594 119.594 120.314 -0.720 RESID 29 (Y): HA 3.994 3.994 4.303 -0.309 RESID 29 (Y): C 176.382 176.382 177.491 -1.109 RESID 29 (Y): CA 62.667 62.667 61.649 1.018 RESID 29 (Y): CB 38.910 38.910 38.464 0.446 RESID 29 (Y): H 8.568 8.568 7.701 0.867 RESID 30 (N): N 116.978 116.978 116.941 0.037 RESID 30 (N): HA 4.261 4.261 4.162 0.099 RESID 30 (N): C 178.521 178.521 177.429 1.092 RESID 30 (N): CA 55.924 55.924 56.434 -0.510 RESID 30 (N): CB 36.463 36.463 37.828 -1.365 RESID 30 (N): H 8.290 8.290 7.760 0.530 RESID 31 (I): N 122.107 122.107 120.511 1.596 RESID 31 (I): HA 3.357 3.357 3.571 -0.214 RESID 31 (I): C 178.007 178.007 177.579 0.428 RESID 31 (I): CA 66.197 66.197 65.216 0.981 RESID 31 (I): CB 37.686 37.686 37.135 0.551 RESID 31 (I): H 8.006 8.006 7.263 0.743 RESID 32 (G): N 107.810 107.810 107.898 -0.088 RESID 32 (G): C 175.187 175.187 175.677 -0.490 RESID 32 (G): CA 48.520 48.520 46.783 1.737 RESID 32 (G): H 7.880 7.880 7.791 0.089 RESID 33 (L): N 120.587 120.587 122.475 -1.888 RESID 33 (L): HA 4.056 4.056 4.023 0.033 RESID 33 (L): C 180.635 180.635 179.269 1.366 RESID 33 (L): CA 58.151 58.151 57.708 0.443 RESID 33 (L): CB 41.677 41.677 41.565 0.112 RESID 33 (L): H 8.117 8.117 7.796 0.321 RESID 34 (E): N 120.332 120.332 118.585 1.747 RESID 34 (E): HA 3.973 3.973 4.021 -0.048 RESID 34 (E): C 179.479 179.479 179.421 0.058 RESID 34 (E): CA 58.862 58.862 59.225 -0.363 RESID 34 (E): CB 29.151 29.151 29.008 0.143 RESID 34 (E): H 7.763 7.763 7.745 0.018 RESID 35 (K): N 118.642 118.642 118.469 0.173 RESID 35 (K): HA 3.913 3.913 4.046 -0.133 RESID 35 (K): C 179.149 179.149 178.845 0.304 RESID 35 (K): CA 57.842 57.842 58.634 -0.792 RESID 35 (K): CB 30.714 30.714 31.893 -1.179 RESID 35 (K): H 8.573 8.573 7.767 0.806 RESID 36 (N): N 119.047 119.047 117.286 1.761 RESID 36 (N): HA 4.308 4.308 4.508 -0.200 RESID 36 (N): C 179.782 179.782 177.476 2.306 RESID 36 (N): CA 55.659 55.659 55.641 0.018 RESID 36 (N): CB 38.192 38.192 38.375 -0.183 RESID 36 (N): H 8.348 8.348 8.107 0.241 RESID 37 (K): N 121.477 121.477 118.922 2.555 RESID 37 (K): HA 4.084 4.084 4.135 -0.051 RESID 37 (K): C 177.938 177.938 178.307 -0.369 RESID 37 (K): CA 59.290 59.290 58.035 1.255 RESID 37 (K): CB 32.209 32.209 32.219 -0.010 RESID 37 (K): H 7.956 7.956 7.844 0.112 RESID 38 (M): N 114.976 114.976 116.346 -1.370 RESID 38 (M): HA 4.519 4.519 4.494 0.025 RESID 38 (M): C 175.847 175.847 176.661 -0.814 RESID 38 (M): CA 55.264 55.264 55.775 -0.511 RESID 38 (M): CB 33.388 33.388 32.902 0.486 RESID 38 (M): H 7.394 7.394 7.726 -0.332 RESID 39 (G): N 107.575 107.575 107.692 -0.117 RESID 39 (G): C 174.994 174.994 174.852 0.142 RESID 39 (G): CA 45.751 45.751 45.560 0.191 RESID 39 (G): H 7.906 7.906 7.615 0.291 RESID 40 (K): N 122.563 122.563 122.754 -0.191 RESID 40 (K): HA 4.736 4.736 4.404 0.332 RESID 40 (K): C 175.847 175.847 175.748 0.099 RESID 40 (K): CA 53.380 53.380 54.474 -1.094 RESID 40 (K): CB 30.422 30.422 30.844 -0.422 RESID 40 (K): H 7.958 7.958 8.138 -0.180 RESID 41 (A): N 123.662 123.662 123.543 0.119 RESID 41 (A): HA 4.135 4.135 4.103 0.032 RESID 41 (A): C 178.736 178.736 178.903 -0.167 RESID 41 (A): CA 55.729 55.729 54.918 0.811 RESID 41 (A): CB 19.966 19.966 18.933 1.033 RESID 41 (A): H 7.487 7.487 7.869 -0.382 RESID 42 (R): N 118.612 118.612 118.888 -0.276 RESID 42 (R): HA 4.000 4.000 4.018 -0.018 RESID 42 (R): C 178.901 178.901 178.274 0.627 RESID 42 (R): CA 58.797 58.797 58.716 0.081 RESID 42 (R): CB 28.874 28.874 29.541 -0.667 RESID 42 (R): H 8.864 8.864 8.465 0.399 RESID 43 (E): N 120.194 120.194 119.035 1.159 RESID 43 (E): HA 4.123 4.123 3.887 0.236 RESID 43 (E): C 178.901 178.901 178.538 0.363 RESID 43 (E): CA 59.438 59.438 59.402 0.036 RESID 43 (E): CB 29.934 29.934 28.715 1.218 RESID 43 (E): H 8.062 8.062 7.982 0.080 RESID 44 (A): N 121.369 121.369 122.665 -1.296 RESID 44 (A): HA 3.573 3.573 3.865 -0.292 RESID 44 (A): C 177.911 177.911 178.982 -1.071 RESID 44 (A): CA 55.762 55.762 55.051 0.711 RESID 44 (A): CB 18.548 18.548 18.169 0.379 RESID 44 (A): H 8.627 8.627 7.775 0.852 RESID 45 (A): N 117.108 117.108 120.777 -3.669 RESID 45 (A): HA 4.085 4.085 4.202 -0.117 RESID 45 (A): C 178.078 178.078 179.740 -1.662 RESID 45 (A): CA 55.576 55.576 55.264 0.312 RESID 45 (A): CB 17.440 17.440 18.524 -1.084 RESID 45 (A): H 8.310 8.310 7.863 0.447 RESID 46 (E): N 115.941 115.941 117.954 -2.013 RESID 46 (E): HA 3.919 3.919 4.119 -0.200 RESID 46 (E): C 179.341 179.341 178.786 0.555 RESID 46 (E): CA 59.757 59.757 58.664 1.093 RESID 46 (E): CB 29.137 29.137 29.160 -0.023 RESID 46 (E): H 7.451 7.451 7.609 -0.158 RESID 47 (Y): N 117.925 117.925 119.904 -1.979 RESID 47 (Y): HA 3.845 3.845 4.190 -0.345 RESID 47 (Y): C 178.544 178.544 178.357 0.187 RESID 47 (Y): CA 64.664 64.664 60.444 4.220 RESID 47 (Y): CB 37.314 37.314 37.943 -0.629 RESID 47 (Y): H 7.746 7.746 7.799 -0.053 RESID 48 (F): N 118.758 118.758 119.045 -0.287 RESID 48 (F): HA 4.748 4.748 4.449 0.299 RESID 48 (F): C 178.227 178.227 177.920 0.307 RESID 48 (F): CA 59.553 59.553 60.484 -0.931 RESID 48 (F): CB 38.149 38.149 38.175 -0.026 RESID 48 (F): H 9.054 9.054 8.090 0.964 RESID 49 (F): N 120.234 120.234 121.461 -1.227 RESID 49 (F): HA 4.498 4.498 4.295 0.203 RESID 49 (F): C 176.645 176.645 177.287 -0.642 RESID 49 (F): CA 61.221 61.221 61.572 -0.351 RESID 49 (F): CB 40.289 40.289 39.178 1.111 RESID 49 (F): H 8.981 8.981 8.054 0.927 RESID 50 (R): N 117.925 117.925 118.643 -0.718 RESID 50 (R): HA 3.780 3.780 3.843 -0.063 RESID 50 (R): C 179.369 179.369 178.694 0.675 RESID 50 (R): CA 59.829 59.829 59.456 0.373 RESID 50 (R): CB 30.523 30.523 30.019 0.504 RESID 50 (R): H 8.450 8.450 8.627 -0.177 RESID 51 (A): N 120.897 120.897 121.239 -0.342 RESID 51 (A): HA 3.716 3.716 3.978 -0.262 RESID 51 (A): C 177.085 177.085 178.918 -1.833 RESID 51 (A): CA 55.098 55.098 54.623 0.475 RESID 51 (A): CB 17.266 17.266 18.400 -1.134 RESID 51 (A): H 8.697 8.697 7.642 1.055 RESID 52 (A): N 120.007 120.007 121.144 -1.137 RESID 52 (A): HA 4.069 4.069 4.314 -0.245 RESID 52 (A): C 178.067 178.067 179.649 -1.582 RESID 52 (A): CA 56.108 56.108 55.029 1.079 RESID 52 (A): CB 17.253 17.253 18.690 -1.437 RESID 52 (A): H 8.483 8.483 7.912 0.571 RESID 53 (I): N 116.864 116.864 118.361 -1.497 RESID 53 (I): HA 3.183 3.183 3.184 -0.001 RESID 53 (I): C 178.323 178.323 177.505 0.818 RESID 53 (I): CA 65.765 65.765 64.942 0.823 RESID 53 (I): CB 38.476 38.476 37.393 1.083 RESID 53 (I): H 8.033 8.033 7.749 0.284 RESID 54 (V): N 119.604 119.604 119.956 -0.352 RESID 54 (V): HA 3.491 3.491 3.642 -0.151 RESID 54 (V): C 178.200 178.200 178.344 -0.144 RESID 54 (V): CA 66.376 66.376 65.330 1.046 RESID 54 (V): CB 31.408 31.408 30.873 0.535 RESID 54 (V): H 7.126 7.126 7.156 -0.030 RESID 55 (F): N 118.386 118.386 118.234 0.152 RESID 55 (F): HA 4.536 4.536 4.276 0.260 RESID 55 (F): C 178.571 178.571 177.634 0.937 RESID 55 (F): CA 59.487 59.487 60.185 -0.698 RESID 55 (F): CB 38.157 38.157 37.515 0.642 RESID 55 (F): H 9.061 9.061 7.887 1.174 RESID 56 (Y): N 119.488 119.488 120.993 -1.505 RESID 56 (Y): HA 4.351 4.351 3.925 0.426 RESID 56 (Y): C 178.871 178.871 176.938 1.933 RESID 56 (Y): CA 59.494 59.494 60.951 -1.457 RESID 56 (Y): CB 37.803 37.803 38.252 -0.449 RESID 56 (Y): H 8.975 8.975 7.891 1.084 RESID 57 (K): N 121.083 121.083 117.546 3.537 RESID 57 (K): HA 3.463 3.463 3.560 -0.097 RESID 57 (K): C 178.103 178.103 177.927 0.176 RESID 57 (K): CA 58.845 58.845 58.655 0.190 RESID 57 (K): CB 31.725 31.725 31.954 -0.229 RESID 57 (K): H 7.753 7.753 7.772 -0.019 RESID 58 (E): N 114.098 114.098 115.836 -1.738 RESID 58 (E): HA 4.157 4.157 4.228 -0.071 RESID 58 (E): C 175.655 175.655 175.658 -0.003 RESID 58 (E): CA 55.134 55.134 56.335 -1.201 RESID 58 (E): CB 29.640 29.640 29.974 -0.334 RESID 58 (E): H 7.849 7.849 7.535 0.314 RESID 59 (H): N 115.781 115.781 112.817 2.964 RESID 59 (H): HA 4.210 4.210 4.350 -0.140 RESID 59 (H): C 173.784 173.784 174.224 -0.440 RESID 59 (H): CA 56.411 56.411 56.770 -0.359 RESID 59 (H): CB 25.838 25.838 27.123 -1.285 RESID 59 (H): H 7.659 7.659 7.039 0.620 RESID 60 (D): N 118.780 118.780 120.251 -1.471 RESID 60 (D): HA 4.859 4.859 4.696 0.163 RESID 60 (D): C 175.847 175.847 177.024 -1.177 RESID 60 (D): CA 51.803 51.803 53.249 -1.446 RESID 60 (D): CB 40.131 40.131 40.561 -0.430 RESID 60 (D): H 8.660 8.660 8.179 0.481 RESID 61 (T): N 118.884 118.884 118.799 0.085 RESID 61 (T): HA 3.763 3.763 4.011 -0.248 RESID 61 (T): C 175.886 175.886 176.213 -0.327 RESID 61 (T): CA 66.159 66.159 65.994 0.165 RESID 61 (T): CB 68.168 68.168 68.708 -0.540 RESID 61 (T): H 7.955 7.955 8.203 -0.248 RESID 62 (D): N 121.668 121.668 122.138 -0.470 RESID 62 (D): HA 4.262 4.262 4.349 -0.087 RESID 62 (D): C 178.461 178.461 178.062 0.399 RESID 62 (D): CA 57.449 57.449 57.579 -0.130 RESID 62 (D): CB 40.935 40.935 40.489 0.447 RESID 62 (D): H 8.298 8.298 7.877 0.421 RESID 63 (G): N 109.003 109.003 107.300 1.703 RESID 63 (G): C 175.517 175.517 175.674 -0.157 RESID 63 (G): CA 46.059 46.059 46.123 -0.064 RESID 63 (G): H 8.018 8.018 7.650 0.368 RESID 64 (L): N 122.504 122.504 122.708 -0.204 RESID 64 (L): HA 4.082 4.082 4.277 -0.195 RESID 64 (L): C 177.333 177.333 178.384 -1.051 RESID 64 (L): CA 58.493 58.493 57.445 1.048 RESID 64 (L): CB 42.107 42.107 41.970 0.137 RESID 64 (L): H 8.073 8.073 7.878 0.195 RESID 65 (R): N 118.626 118.626 118.973 -0.347 RESID 65 (R): HA 3.892 3.892 3.965 -0.073 RESID 65 (R): C 179.045 179.045 178.348 0.697 RESID 65 (R): CA 59.855 59.855 59.584 0.272 RESID 65 (R): CB 29.935 29.935 30.077 -0.142 RESID 65 (R): H 8.491 8.491 7.970 0.521 RESID 66 (R): N 119.009 119.009 118.853 0.156 RESID 66 (R): HA 3.967 3.967 3.984 -0.017 RESID 66 (R): C 178.943 178.943 178.415 0.528 RESID 66 (R): CA 59.213 59.213 58.311 0.902 RESID 66 (R): CB 29.551 29.551 29.049 0.502 RESID 66 (R): H 7.601 7.601 7.908 -0.307 RESID 67 (A): N 122.174 122.174 121.190 0.984 RESID 67 (A): HA 4.177 4.177 4.402 -0.225 RESID 67 (A): C 178.654 178.654 179.632 -0.978 RESID 67 (A): CA 56.094 56.094 54.871 1.223 RESID 67 (A): CB 17.879 17.879 18.467 -0.588 RESID 67 (A): H 8.681 8.681 8.139 0.542 RESID 68 (A): N 119.208 119.208 121.329 -2.121 RESID 68 (A): HA 3.951 3.951 3.982 -0.031 RESID 68 (A): C 179.562 179.562 179.227 0.335 RESID 68 (A): CA 55.565 55.565 55.129 0.436 RESID 68 (A): CB 17.841 17.841 18.158 -0.317 RESID 68 (A): H 9.060 9.060 7.968 1.092 RESID 69 (K): N 119.434 119.434 118.696 0.738 RESID 69 (K): HA 3.990 3.990 4.014 -0.024 RESID 69 (K): C 178.929 178.929 178.705 0.224 RESID 69 (K): CA 59.535 59.535 58.941 0.594 RESID 69 (K): CB 32.110 32.110 32.007 0.103 RESID 69 (K): H 7.997 7.997 8.100 -0.103 RESID 70 (S): N 116.406 116.406 115.185 1.221 RESID 70 (S): HA 3.908 3.908 4.116 -0.208 RESID 70 (S): C 175.957 175.957 176.787 -0.830 RESID 70 (S): CA 62.776 62.776 60.578 2.198 RESID 70 (S): CB 60.389 60.389 62.181 -1.792 RESID 70 (S): H 8.105 8.105 7.566 0.539 RESID 71 (L): N 123.712 123.712 122.774 0.938 RESID 71 (L): HA 4.081 4.081 4.312 -0.231 RESID 71 (L): C 176.893 176.893 178.225 -1.332 RESID 71 (L): CA 58.977 58.977 58.432 0.545 RESID 71 (L): CB 42.444 42.444 42.005 0.439 RESID 71 (L): H 8.315 8.315 7.910 0.405 RESID 72 (K): N 117.431 117.431 116.759 0.672 RESID 72 (K): HA 3.862 3.862 4.018 -0.156 RESID 72 (K): C 179.617 179.617 178.882 0.735 RESID 72 (K): CA 59.540 59.540 59.257 0.283 RESID 72 (K): CB 31.990 31.990 31.852 0.138 RESID 72 (K): H 7.785 7.785 7.484 0.301 RESID 73 (E): N 117.402 117.402 119.304 -1.902 RESID 73 (E): HA 4.019 4.019 4.185 -0.166 RESID 73 (E): C 178.475 178.475 179.064 -0.589 RESID 73 (E): CA 58.645 58.645 58.382 0.263 RESID 73 (E): CB 29.409 29.409 29.015 0.394 RESID 73 (E): H 7.920 7.920 7.692 0.228 RESID 74 (A): N 122.211 122.211 123.040 -0.829 RESID 74 (A): HA 4.319 4.319 4.480 -0.161 RESID 74 (A): C 178.839 178.839 179.920 -1.081 RESID 74 (A): CA 54.378 54.378 54.811 -0.433 RESID 74 (A): CB 17.530 17.530 18.778 -1.248 RESID 74 (A): H 8.010 8.010 7.823 0.187 RESID 75 (I): N 113.486 113.486 118.936 -5.450 RESID 75 (I): HA 3.415 3.415 3.758 -0.343 RESID 75 (I): C 177.333 177.333 178.324 -0.991 RESID 75 (I): CA 65.814 65.814 64.689 1.125 RESID 75 (I): CB 38.197 38.197 37.842 0.355 RESID 75 (I): H 7.405 7.405 7.681 -0.276 RESID 76 (T): N 105.977 105.977 113.222 -7.245 RESID 76 (T): HA 3.963 3.963 4.076 -0.113 RESID 76 (T): C 174.609 174.609 175.102 -0.493 RESID 76 (T): CA 63.773 63.773 64.634 -0.861 RESID 76 (T): CB 68.757 68.757 68.531 0.226 RESID 76 (T): H 7.217 7.217 7.784 -0.567 RESID 77 (A): N 122.534 122.534 122.559 -0.025 RESID 77 (A): HA 4.417 4.417 4.576 -0.159 RESID 77 (A): C 177.085 177.085 177.341 -0.256 RESID 77 (A): CA 51.628 51.628 51.126 0.502 RESID 77 (A): CB 19.781 19.781 19.556 0.225 RESID 77 (A): H 7.486 7.486 7.465 0.021 RESID 78 (I): N 123.223 123.223 122.898 0.325 RESID 78 (I): HA 4.212 4.212 4.270 -0.058 RESID 78 (I): C 174.939 174.939 174.434 0.505 RESID 78 (I): CA 59.798 59.798 59.113 0.685 RESID 78 (I): CB 39.616 39.616 38.426 1.190 RESID 78 (I): H 7.428 7.428 7.264 0.164 RESID 79 (P): HA 4.438 4.438 4.522 -0.084 RESID 79 (P): CA 64.085 64.085 62.608 1.477 RESID 79 (P): CB 32.309 32.309 32.675 -0.367 RESID 83 (G): N 105.726 105.726 109.830 -4.104 RESID 83 (G): C 175.765 175.765 175.339 0.426 RESID 83 (G): CA 46.491 46.491 45.541 0.950 RESID 83 (G): H 7.613 7.613 8.682 -1.069 RESID 84 (R): HA 3.884 3.884 4.076 -0.192 RESID 84 (R): CA 60.321 60.321 57.966 2.355 RESID 84 (R): CB 30.827 30.827 29.751 1.076 RESID 86 (E): HA 3.984 3.984 4.031 -0.047 RESID 86 (E): C 179.163 179.163 178.532 0.631 RESID 86 (E): CA 59.196 59.196 58.854 0.342 RESID 86 (E): CB 28.928 28.928 29.528 -0.600 RESID 86 (E): H 7.965 7.965 8.187 -0.222 RESID 87 (A): N 122.092 122.092 121.700 0.392 RESID 87 (A): HA 4.199 4.199 3.941 0.258 RESID 87 (A): C 178.980 178.980 179.465 -0.485 RESID 87 (A): CA 54.669 54.669 54.787 -0.118 RESID 87 (A): CB 18.413 18.413 18.214 0.199 RESID 87 (A): H 8.108 8.108 7.849 0.259 RESID 88 (K): N 118.808 118.808 118.505 0.303 RESID 88 (K): HA 3.893 3.893 3.948 -0.055 RESID 88 (K): C 179.341 179.341 178.421 0.920 RESID 88 (K): CA 60.003 60.003 59.646 0.357 RESID 88 (K): CB 32.226 32.226 32.243 -0.017 RESID 88 (K): H 8.501 8.501 7.763 0.738 RESID 89 (E): N 119.454 119.454 119.612 -0.158 RESID 89 (E): HA 3.995 3.995 4.001 -0.006 RESID 89 (E): C 179.017 179.017 178.795 0.222 RESID 89 (E): CA 58.943 58.943 58.868 0.075 RESID 89 (E): CB 28.832 28.832 29.016 -0.184 RESID 89 (E): H 7.544 7.544 7.602 -0.058 RESID 90 (M): N 119.262 119.262 117.823 1.439 RESID 90 (M): HA 3.284 3.284 3.638 -0.354 RESID 90 (M): C 177.003 177.003 178.219 -1.216 RESID 90 (M): CA 59.168 59.168 58.347 0.821 RESID 90 (M): CB 33.468 33.468 31.671 1.797 RESID 90 (M): H 7.600 7.600 7.405 0.195 RESID 91 (A): N 120.041 120.041 122.524 -2.483 RESID 91 (A): HA 3.868 3.868 3.971 -0.103 RESID 91 (A): C 179.039 179.039 179.092 -0.053 RESID 91 (A): CA 55.030 55.030 55.206 -0.177 RESID 91 (A): CB 18.084 18.084 18.050 0.034 RESID 91 (A): H 8.212 8.212 7.842 0.370 RESID 92 (K): N 118.442 118.442 117.835 0.607 RESID 92 (K): HA 3.922 3.922 3.865 0.057 RESID 92 (K): C 178.874 178.874 178.967 -0.093 RESID 92 (K): CA 59.121 59.121 59.409 -0.288 RESID 92 (K): CB 32.243 32.243 31.993 0.250 RESID 92 (K): H 7.819 7.819 7.487 0.332 RESID 93 (K): N 119.228 119.228 118.562 0.666 RESID 93 (K): HA 3.577 3.577 3.677 -0.100 RESID 93 (K): C 176.618 176.618 178.015 -1.397 RESID 93 (K): CA 58.126 58.126 58.340 -0.214 RESID 93 (K): CB 31.145 31.145 31.561 -0.416 RESID 93 (K): H 7.449 7.449 7.653 -0.204 RESID 94 (A): N 117.825 117.825 121.318 -3.493 RESID 94 (A): HA 3.781 3.781 3.813 -0.032 RESID 94 (A): C 178.736 178.736 179.538 -0.802 RESID 94 (A): CA 54.878 54.878 55.003 -0.125 RESID 94 (A): CB 17.243 17.243 18.207 -0.964 RESID 94 (A): H 7.698 7.698 7.623 0.075 RESID 95 (E): N 115.361 115.361 118.669 -3.308 RESID 95 (E): HA 3.909 3.909 3.992 -0.083 RESID 95 (E): C 178.984 178.984 179.226 -0.242 RESID 95 (E): CA 59.380 59.380 59.205 0.175 RESID 95 (E): CB 29.476 29.476 29.005 0.471 RESID 95 (E): H 7.907 7.907 7.990 -0.083 RESID 96 (E): N 121.608 121.608 119.528 2.080 RESID 96 (E): HA 3.949 3.949 4.041 -0.092 RESID 96 (E): C 180.249 180.249 179.432 0.817 RESID 96 (E): CA 59.197 59.197 59.157 0.040 RESID 96 (E): CB 28.880 28.880 29.134 -0.254 RESID 96 (E): H 7.815 7.815 7.717 0.098 RESID 97 (W): N 122.511 122.511 119.349 3.162 RESID 97 (W): HA 4.398 4.398 4.464 -0.066 RESID 97 (W): C 178.007 178.007 178.925 -0.918 RESID 97 (W): CA 57.736 57.736 58.720 -0.984 RESID 97 (W): CB 27.978 27.978 28.253 -0.275 RESID 97 (W): H 8.069 8.069 8.113 -0.044 RESID 98 (L): N 119.235 119.235 120.829 -1.594 RESID 98 (L): HA 4.083 4.083 4.072 0.011 RESID 98 (L): C 178.599 178.599 179.059 -0.460 RESID 98 (L): CA 57.654 57.654 58.236 -0.582 RESID 98 (L): CB 41.965 41.965 41.818 0.147 RESID 98 (L): H 8.077 8.077 7.753 0.324 RESID 99 (Q): N 117.609 117.609 116.364 1.245 RESID 99 (Q): HA 4.116 4.116 4.178 -0.062 RESID 99 (Q): C 177.636 177.636 178.682 -1.046 RESID 99 (Q): CA 57.720 57.720 57.780 -0.060 RESID 99 (Q): CB 28.246 28.246 28.237 0.009 RESID 99 (Q): H 8.077 8.077 8.261 -0.184 RESID 100 (A): N 122.106 122.106 122.927 -0.821 RESID 100 (A): HA 4.305 4.305 4.190 0.115 RESID 100 (A): C 179.424 179.424 178.688 0.736 RESID 100 (A): CA 54.053 54.053 54.816 -0.763 RESID 100 (A): CB 18.553 18.553 18.716 -0.164 RESID 100 (A): H 7.944 7.944 7.874 0.070 RESID 101 (E): N 117.817 117.817 115.761 2.056 RESID 101 (E): HA 4.356 4.356 4.373 -0.017 RESID 101 (E): C 177.415 177.415 176.869 0.546 RESID 101 (E): CA 57.013 57.013 56.738 0.275 RESID 101 (E): CB 30.399 30.399 29.852 0.547 RESID 101 (E): H 8.162 8.162 7.911 0.251 RESID 102 (Q): N 118.194 118.194 119.379 -1.185 RESID 102 (Q): HA 4.334 4.334 4.426 -0.092 RESID 102 (Q): C 175.755 175.755 175.800 -0.045 RESID 102 (Q): CA 56.327 56.327 55.320 1.007 RESID 102 (Q): CB 29.294 29.294 29.175 0.119 RESID 102 (Q): H 8.094 8.094 7.322 0.772 RESID 103 (N): N 119.032 119.032 121.634 -2.602 RESID 103 (N): HA 4.790 4.790 4.551 0.239 RESID 103 (N): C 173.949 173.949 175.860 -1.911 RESID 103 (N): CA 53.029 53.029 54.244 -1.215 RESID 103 (N): CB 39.050 39.050 38.585 0.465 RESID 103 (N): H 8.149 8.149 8.529 -0.380 N HA C CA CB H RESID 3 (E): -0.509 0.169 ----- -1.546 -0.074 0.255 RESID 4 (N): ----- 0.042 -1.701 -1.153 0.270 ----- RESID 5 (I): -1.493 -0.086 ----- -0.703 -0.054 0.016 RESID 6 (A): 2.550 0.268 ----- -1.015 0.233 -0.018 RESID 7 (K): ----- 0.018 -0.219 -0.012 -0.129 ----- RESID 8 (F): 2.065 0.359 -0.646 -0.884 1.286 0.550 RESID 9 (E): ----- 0.051 ----- 0.005 0.945 ----- RESID 11 (A): 3.101 -0.052 ----- 0.471 -1.237 0.447 RESID 12 (Y): ----- -0.414 ----- 2.023 -0.581 ----- RESID 13 (K): -5.054 -0.408 ----- 3.107 0.447 0.165 RESID 14 (K): ----- -0.231 ----- 0.401 0.391 -0.009 RESID 15 (A): ----- -0.489 1.296 1.791 -0.742 ----- RESID 16 (E): 0.551 0.062 0.581 0.412 -0.046 -0.017 RESID 17 (E): 0.798 -0.041 ----- 0.245 0.316 -0.448 RESID 18 (L): ----- -0.049 ----- 0.577 -0.585 0.075 RESID 19 (N): ----- 0.008 -0.558 -0.387 -1.089 ----- RESID 20 (Q): 0.397 0.136 0.912 -1.926 -0.081 0.549 RESID 21 (G): -0.468 ----- ----- 1.266 ----- -0.305 RESID 23 (L): ----- 0.188 2.140 -0.017 -0.201 ----- RESID 24 (M): 5.456 -0.378 ----- ----- 1.082 0.802 RESID 25 (G): -1.208 ----- -1.737 0.637 ----- 0.440 RESID 26 (R): -3.230 -0.268 -0.376 1.046 0.078 -0.070 RESID 27 (A): 0.020 0.146 -0.009 0.914 -0.029 -0.247 RESID 28 (L): -1.172 0.278 -0.382 1.047 0.574 0.277 RESID 29 (Y): -0.720 -0.309 -1.109 1.018 0.446 0.867 RESID 30 (N): 0.037 0.099 1.092 -0.510 -1.365 0.530 RESID 31 (I): 1.596 -0.214 0.428 0.981 0.551 0.743 RESID 32 (G): -0.088 ----- -0.490 1.737 ----- 0.089 RESID 33 (L): -1.888 0.033 1.366 0.443 0.112 0.321 RESID 34 (E): 1.747 -0.048 0.058 -0.363 0.143 0.018 RESID 35 (K): 0.173 -0.133 0.304 -0.792 -1.179 0.806 RESID 36 (N): 1.761 -0.200 2.306 0.018 -0.183 0.241 RESID 37 (K): 2.555 -0.051 -0.369 1.255 -0.010 0.112 RESID 38 (M): -1.370 0.025 -0.814 -0.511 0.486 -0.332 RESID 39 (G): -0.117 ----- 0.142 0.191 ----- 0.291 RESID 40 (K): -0.191 0.332 0.099 -1.094 -0.422 -0.180 RESID 41 (A): 0.119 0.032 -0.167 0.811 1.033 -0.382 RESID 42 (R): -0.276 -0.018 0.627 0.081 -0.667 0.399 RESID 43 (E): 1.159 0.236 0.363 0.036 1.218 0.080 RESID 44 (A): -1.296 -0.292 -1.071 0.711 0.379 0.852 RESID 45 (A): -3.669 -0.117 -1.662 0.312 -1.084 0.447 RESID 46 (E): -2.013 -0.200 0.555 1.093 -0.023 -0.158 RESID 47 (Y): -1.979 -0.345 0.187 4.220 -0.629 -0.053 RESID 48 (F): -0.287 0.299 0.307 -0.931 -0.026 0.964 RESID 49 (F): -1.227 0.203 -0.642 -0.351 1.111 0.927 RESID 50 (R): -0.718 -0.063 0.675 0.373 0.504 -0.177 RESID 51 (A): -0.342 -0.262 -1.833 0.475 -1.134 1.055 RESID 52 (A): -1.137 -0.245 -1.582 1.079 -1.437 0.571 RESID 53 (I): -1.497 -0.001 0.818 0.823 1.083 0.284 RESID 54 (V): -0.352 -0.151 -0.144 1.046 0.535 -0.030 RESID 55 (F): 0.152 0.260 0.937 -0.698 0.642 1.174 RESID 56 (Y): -1.505 0.426 1.933 -1.457 -0.449 1.084 RESID 57 (K): 3.537 -0.097 0.176 0.190 -0.229 -0.019 RESID 58 (E): -1.738 -0.071 -0.003 -1.201 -0.334 0.314 RESID 59 (H): 2.964 -0.140 -0.440 -0.359 -1.285 0.620 RESID 60 (D): -1.471 0.163 -1.177 -1.446 -0.430 0.481 RESID 61 (T): 0.085 -0.248 -0.327 0.165 -0.540 -0.248 RESID 62 (D): -0.470 -0.087 0.399 -0.130 0.447 0.421 RESID 63 (G): 1.703 ----- -0.157 -0.064 ----- 0.368 RESID 64 (L): -0.204 -0.195 -1.051 1.048 0.137 0.195 RESID 65 (R): -0.347 -0.073 0.697 0.272 -0.142 0.521 RESID 66 (R): 0.156 -0.017 0.528 0.902 0.502 -0.307 RESID 67 (A): 0.984 -0.225 -0.978 1.223 -0.588 0.542 RESID 68 (A): -2.121 -0.031 0.335 0.436 -0.317 1.092 RESID 69 (K): 0.738 -0.024 0.224 0.594 0.103 -0.103 RESID 70 (S): 1.221 -0.208 -0.830 2.198 -1.792 0.539 RESID 71 (L): 0.938 -0.231 -1.332 0.545 0.439 0.405 RESID 72 (K): 0.672 -0.156 0.735 0.283 0.138 0.301 RESID 73 (E): -1.902 -0.166 -0.589 0.263 0.394 0.228 RESID 74 (A): -0.829 -0.161 -1.081 -0.433 -1.248 0.187 RESID 75 (I): -5.450 -0.343 -0.991 1.125 0.355 -0.276 RESID 76 (T): -7.245 -0.113 -0.493 -0.861 0.226 -0.567 RESID 77 (A): -0.025 -0.159 -0.256 0.502 0.225 0.021 RESID 78 (I): 0.325 -0.058 0.505 0.685 1.190 0.164 RESID 79 (P): ----- -0.084 ----- 1.477 -0.367 ----- RESID 83 (G): -4.104 ----- 0.426 0.950 ----- -1.069 RESID 84 (R): ----- -0.192 ----- 2.355 1.076 ----- RESID 86 (E): ----- -0.047 0.631 0.342 -0.600 -0.222 RESID 87 (A): 0.392 0.258 -0.485 -0.118 0.199 0.259 RESID 88 (K): 0.303 -0.055 0.920 0.357 -0.017 0.738 RESID 89 (E): -0.158 -0.006 0.222 0.075 -0.184 -0.058 RESID 90 (M): 1.439 -0.354 -1.216 0.821 1.797 0.195 RESID 91 (A): -2.483 -0.103 -0.053 -0.177 0.034 0.370 RESID 92 (K): 0.607 0.057 -0.093 -0.288 0.250 0.332 RESID 93 (K): 0.666 -0.100 -1.397 -0.214 -0.416 -0.204 RESID 94 (A): -3.493 -0.032 -0.802 -0.125 -0.964 0.075 RESID 95 (E): -3.308 -0.083 -0.242 0.175 0.471 -0.083 RESID 96 (E): 2.080 -0.092 0.817 0.040 -0.254 0.098 RESID 97 (W): 3.162 -0.066 -0.918 -0.984 -0.275 -0.044 RESID 98 (L): -1.594 0.011 -0.460 -0.582 0.147 0.324 RESID 99 (Q): 1.245 -0.062 -1.046 -0.060 0.009 -0.184 RESID 100 (A): -0.821 0.115 0.736 -0.763 -0.164 0.070 RESID 101 (E): 2.056 -0.017 0.546 0.275 0.547 0.251 RESID 102 (Q): -1.185 -0.092 -0.045 1.007 0.119 0.772 RESID 103 (N): -2.602 0.239 -1.911 -1.215 0.465 -0.380 DATA CS_STAT_INFO N RMS: 2.062 ppm Count: 83 Average Difference: 0.311 +/- 2.050 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 102 Average Difference: 0.070 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 82 Average Difference: 0.110 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 95 Average Difference: -0.275 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 0.682 ppm Count: 90 Average Difference: 0.011 +/- 0.686 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 86 Average Difference: -0.222 +/- 0.418 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.492 0.082 RESID 2 (D): C 176.630 176.630 175.142 1.488 RESID 2 (D): CA 55.042 55.042 54.606 0.436 RESID 2 (D): CB 40.901 40.901 40.713 0.188 RESID 3 (E): N 121.683 121.683 123.825 -2.142 RESID 3 (E): HA 4.180 4.180 4.157 0.023 RESID 3 (E): CA 57.896 57.896 56.676 1.220 RESID 3 (E): CB 29.407 29.407 30.787 -1.380 RESID 3 (E): H 8.889 8.889 8.530 0.359 RESID 4 (N): HA 4.445 4.445 4.332 0.113 RESID 4 (N): C 176.095 176.095 177.248 -1.153 RESID 4 (N): CA 54.645 54.645 55.338 -0.693 RESID 4 (N): CB 37.806 37.806 38.017 -0.211 RESID 5 (I): N 119.355 119.355 119.716 -0.361 RESID 5 (I): HA 3.877 3.877 3.817 0.060 RESID 5 (I): CA 64.081 64.081 65.227 -1.145 RESID 5 (I): CB 37.691 37.691 37.868 -0.177 RESID 5 (I): H 8.018 8.018 8.187 -0.169 RESID 6 (A): N 123.430 123.430 120.959 2.471 RESID 6 (A): HA 4.249 4.249 4.055 0.194 RESID 6 (A): CA 54.171 54.171 55.243 -1.072 RESID 6 (A): CB 18.244 18.244 17.996 0.248 RESID 6 (A): H 8.041 8.041 7.714 0.327 RESID 7 (K): HA 4.030 4.030 3.957 0.073 RESID 7 (K): C 178.778 178.778 178.811 -0.033 RESID 7 (K): CA 58.754 58.754 59.049 -0.295 RESID 7 (K): CB 32.013 32.013 31.852 0.161 RESID 8 (F): N 120.439 120.439 118.149 2.290 RESID 8 (F): HA 4.674 4.674 4.422 0.252 RESID 8 (F): C 177.470 177.470 178.090 -0.620 RESID 8 (F): CA 59.155 59.155 59.801 -0.646 RESID 8 (F): CB 39.276 39.276 38.209 1.067 RESID 8 (F): H 7.908 7.908 7.077 0.831 RESID 9 (E): HA 4.129 4.129 4.234 -0.105 RESID 9 (E): CA 59.112 59.112 59.047 0.065 RESID 9 (E): CB 29.794 29.794 29.247 0.547 RESID 11 (A): N 122.712 122.712 119.980 2.732 RESID 11 (A): HA 4.206 4.206 4.212 -0.006 RESID 11 (A): CA 54.170 54.170 53.428 0.741 RESID 11 (A): CB 18.261 18.261 19.241 -0.981 RESID 11 (A): H 7.945 7.945 7.650 0.295 RESID 12 (Y): HA 4.121 4.121 4.526 -0.405 RESID 12 (Y): CA 59.166 59.166 57.686 1.480 RESID 12 (Y): CB 38.000 38.000 40.043 -2.043 RESID 13 (K): N 120.452 120.452 116.576 3.876 RESID 13 (K): HA 4.040 4.040 4.026 0.014 RESID 13 (K): CA 57.813 57.813 57.734 0.079 RESID 13 (K): CB 32.327 32.327 32.516 -0.189 RESID 13 (K): H 8.017 8.017 8.927 -0.910 RESID 14 (K): HA 4.154 4.154 3.899 0.255 RESID 14 (K): CA 57.675 57.675 58.010 -0.334 RESID 14 (K): CB 32.196 32.196 31.854 0.342 RESID 14 (K): H 8.011 8.011 8.684 -0.673 RESID 15 (A): HA 4.272 4.272 4.522 -0.250 RESID 15 (A): C 179.056 179.056 179.210 -0.154 RESID 15 (A): CA 53.971 53.971 53.893 0.078 RESID 15 (A): CB 18.684 18.684 18.759 -0.075 RESID 16 (E): N 120.136 120.136 118.393 1.743 RESID 16 (E): HA 4.215 4.215 4.110 0.105 RESID 16 (E): C 179.176 179.176 177.824 1.352 RESID 16 (E): CA 58.499 58.499 58.234 0.265 RESID 16 (E): CB 29.915 29.915 28.526 1.389 RESID 16 (E): H 8.599 8.599 8.737 -0.138 RESID 17 (E): N 120.683 120.683 119.193 1.490 RESID 17 (E): HA 4.074 4.074 4.113 -0.039 RESID 17 (E): CA 58.104 58.104 58.466 -0.362 RESID 17 (E): CB 29.718 29.718 29.736 -0.018 RESID 17 (E): H 8.009 8.009 8.000 0.009 RESID 18 (L): HA 4.330 4.330 4.429 -0.099 RESID 18 (L): CA 54.498 54.498 54.590 -0.092 RESID 18 (L): CB 41.969 41.969 43.958 -1.988 RESID 18 (L): H 7.614 7.614 7.515 0.099 RESID 19 (N): HA 4.409 4.409 4.471 -0.062 RESID 19 (N): C 174.609 174.609 173.910 0.699 RESID 19 (N): CA 53.676 53.676 53.932 -0.256 RESID 19 (N): CB 37.825 37.825 37.391 0.434 RESID 20 (Q): N 118.736 118.736 119.647 -0.911 RESID 20 (Q): HA 4.460 4.460 4.424 0.036 RESID 20 (Q): C 176.659 176.659 176.095 0.564 RESID 20 (Q): CA 54.688 54.688 54.767 -0.079 RESID 20 (Q): CB 28.164 28.164 29.977 -1.813 RESID 20 (Q): H 8.340 8.340 7.971 0.369 RESID 21 (G): N 111.864 111.864 109.690 2.174 RESID 21 (G): CA 47.053 47.053 46.537 0.516 RESID 21 (G): H 8.455 8.455 8.329 0.126 RESID 23 (L): HA 4.263 4.263 3.955 0.308 RESID 23 (L): C 179.620 179.620 177.907 1.713 RESID 23 (L): CA 56.394 56.394 57.517 -1.123 RESID 23 (L): CB 41.551 41.551 42.193 -0.642 RESID 24 (M): N 120.657 120.657 116.574 4.083 RESID 24 (M): HA 4.077 4.077 4.168 -0.091 RESID 24 (M): CB 34.035 34.035 31.896 2.139 RESID 24 (M): H 8.219 8.219 7.408 0.811 RESID 25 (G): N 106.956 106.956 106.723 0.233 RESID 25 (G): C 175.016 175.016 176.078 -1.062 RESID 25 (G): CA 47.771 47.771 46.312 1.459 RESID 25 (G): H 8.589 8.589 8.182 0.407 RESID 26 (R): N 119.970 119.970 122.242 -2.272 RESID 26 (R): HA 4.216 4.216 4.233 -0.017 RESID 26 (R): C 177.966 177.966 178.089 -0.123 RESID 26 (R): CA 59.727 59.727 59.192 0.535 RESID 26 (R): CB 30.263 30.263 30.171 0.092 RESID 26 (R): H 8.297 8.297 7.977 0.320 RESID 27 (A): N 121.499 121.499 121.779 -0.280 RESID 27 (A): HA 4.264 4.264 4.079 0.185 RESID 27 (A): C 179.878 179.878 179.631 0.247 RESID 27 (A): CA 55.700 55.700 54.756 0.944 RESID 27 (A): CB 18.323 18.323 18.012 0.311 RESID 27 (A): H 7.816 7.816 8.410 -0.594 RESID 28 (L): N 117.285 117.285 119.037 -1.752 RESID 28 (L): HA 4.027 4.027 4.049 -0.022 RESID 28 (L): C 178.158 178.158 179.132 -0.974 RESID 28 (L): CA 58.094 58.094 57.352 0.742 RESID 28 (L): CB 42.254 42.254 42.055 0.199 RESID 28 (L): H 8.066 8.066 7.932 0.134 RESID 29 (Y): N 119.594 119.594 120.647 -1.053 RESID 29 (Y): HA 3.994 3.994 4.274 -0.280 RESID 29 (Y): C 176.382 176.382 177.633 -1.251 RESID 29 (Y): CA 62.667 62.667 62.068 0.599 RESID 29 (Y): CB 38.910 38.910 38.538 0.372 RESID 29 (Y): H 8.568 8.568 8.382 0.186 RESID 30 (N): N 116.978 116.978 117.093 -0.115 RESID 30 (N): HA 4.261 4.261 4.162 0.099 RESID 30 (N): C 178.521 178.521 177.387 1.134 RESID 30 (N): CA 55.924 55.924 55.988 -0.064 RESID 30 (N): CB 36.463 36.463 38.035 -1.571 RESID 30 (N): H 8.290 8.290 7.923 0.367 RESID 31 (I): N 122.107 122.107 120.685 1.422 RESID 31 (I): HA 3.357 3.357 3.634 -0.277 RESID 31 (I): C 178.007 178.007 177.468 0.539 RESID 31 (I): CA 66.197 66.197 65.381 0.816 RESID 31 (I): CB 37.686 37.686 37.247 0.439 RESID 31 (I): H 8.006 8.006 7.664 0.342 RESID 32 (G): N 107.810 107.810 107.947 -0.137 RESID 32 (G): C 175.187 175.187 175.615 -0.428 RESID 32 (G): CA 48.520 48.520 46.738 1.782 RESID 32 (G): H 7.880 7.880 7.944 -0.064 RESID 33 (L): N 120.587 120.587 121.860 -1.273 RESID 33 (L): HA 4.056 4.056 3.971 0.085 RESID 33 (L): C 180.635 180.635 179.263 1.372 RESID 33 (L): CA 58.151 58.151 57.609 0.542 RESID 33 (L): CB 41.677 41.677 41.498 0.179 RESID 33 (L): H 8.117 8.117 7.637 0.480 RESID 34 (E): N 120.332 120.332 119.107 1.225 RESID 34 (E): HA 3.973 3.973 4.040 -0.067 RESID 34 (E): C 179.479 179.479 179.335 0.144 RESID 34 (E): CA 58.862 58.862 59.200 -0.338 RESID 34 (E): CB 29.151 29.151 29.041 0.110 RESID 34 (E): H 7.763 7.763 7.741 0.022 RESID 35 (K): N 118.642 118.642 118.616 0.026 RESID 35 (K): HA 3.913 3.913 4.005 -0.092 RESID 35 (K): C 179.149 179.149 178.874 0.275 RESID 35 (K): CA 57.842 57.842 58.813 -0.971 RESID 35 (K): CB 30.714 30.714 31.905 -1.191 RESID 35 (K): H 8.573 8.573 8.076 0.497 RESID 36 (N): N 119.047 119.047 117.045 2.002 RESID 36 (N): HA 4.308 4.308 4.494 -0.186 RESID 36 (N): C 179.782 179.782 177.138 2.644 RESID 36 (N): CA 55.659 55.659 55.568 0.091 RESID 36 (N): CB 38.192 38.192 38.408 -0.216 RESID 36 (N): H 8.348 8.348 8.187 0.161 RESID 37 (K): N 121.477 121.477 119.604 1.873 RESID 37 (K): HA 4.084 4.084 4.144 -0.060 RESID 37 (K): C 177.938 177.938 178.461 -0.523 RESID 37 (K): CA 59.290 59.290 58.664 0.626 RESID 37 (K): CB 32.209 32.209 32.505 -0.296 RESID 37 (K): H 7.956 7.956 7.766 0.190 RESID 38 (M): N 114.976 114.976 115.331 -0.355 RESID 38 (M): HA 4.519 4.519 4.451 0.068 RESID 38 (M): C 175.847 175.847 176.261 -0.414 RESID 38 (M): CA 55.264 55.264 55.682 -0.418 RESID 38 (M): CB 33.388 33.388 33.162 0.226 RESID 38 (M): H 7.394 7.394 7.656 -0.262 RESID 39 (G): N 107.575 107.575 106.411 1.164 RESID 39 (G): C 174.994 174.994 175.244 -0.250 RESID 39 (G): CA 45.751 45.751 45.258 0.493 RESID 39 (G): H 7.906 7.906 7.604 0.302 RESID 40 (K): N 122.563 122.563 122.613 -0.050 RESID 40 (K): HA 4.736 4.736 4.309 0.427 RESID 40 (K): C 175.847 175.847 175.682 0.165 RESID 40 (K): CA 53.380 53.380 55.070 -1.690 RESID 40 (K): CB 30.422 30.422 30.514 -0.092 RESID 40 (K): H 7.958 7.958 8.207 -0.249 RESID 41 (A): N 123.662 123.662 123.400 0.262 RESID 41 (A): HA 4.135 4.135 4.127 0.008 RESID 41 (A): C 178.736 178.736 178.745 -0.009 RESID 41 (A): CA 55.729 55.729 54.901 0.828 RESID 41 (A): CB 19.966 19.966 18.816 1.150 RESID 41 (A): H 7.487 7.487 7.992 -0.505 RESID 42 (R): N 118.612 118.612 118.931 -0.319 RESID 42 (R): HA 4.000 4.000 4.073 -0.073 RESID 42 (R): C 178.901 178.901 178.211 0.690 RESID 42 (R): CA 58.797 58.797 59.040 -0.243 RESID 42 (R): CB 28.874 28.874 29.446 -0.572 RESID 42 (R): H 8.864 8.864 8.632 0.232 RESID 43 (E): N 120.194 120.194 117.977 2.217 RESID 43 (E): HA 4.123 4.123 4.073 0.050 RESID 43 (E): C 178.901 178.901 178.531 0.370 RESID 43 (E): CA 59.438 59.438 59.249 0.189 RESID 43 (E): CB 29.934 29.934 29.399 0.535 RESID 43 (E): H 8.062 8.062 8.642 -0.580 RESID 44 (A): N 121.369 121.369 122.344 -0.975 RESID 44 (A): HA 3.573 3.573 3.848 -0.275 RESID 44 (A): C 177.911 177.911 178.915 -1.004 RESID 44 (A): CA 55.762 55.762 55.069 0.693 RESID 44 (A): CB 18.548 18.548 18.266 0.282 RESID 44 (A): H 8.627 8.627 8.201 0.426 RESID 45 (A): N 117.108 117.108 120.102 -2.994 RESID 45 (A): HA 4.085 4.085 4.155 -0.070 RESID 45 (A): C 178.078 178.078 179.598 -1.520 RESID 45 (A): CA 55.576 55.576 55.423 0.152 RESID 45 (A): CB 17.440 17.440 18.145 -0.705 RESID 45 (A): H 8.310 8.310 7.811 0.499 RESID 46 (E): N 115.941 115.941 119.037 -3.096 RESID 46 (E): HA 3.919 3.919 4.064 -0.145 RESID 46 (E): C 179.341 179.341 179.142 0.199 RESID 46 (E): CA 59.757 59.757 59.575 0.182 RESID 46 (E): CB 29.137 29.137 29.085 0.052 RESID 46 (E): H 7.451 7.451 7.879 -0.428 RESID 47 (Y): N 117.925 117.925 119.044 -1.119 RESID 47 (Y): HA 3.845 3.845 4.236 -0.391 RESID 47 (Y): C 178.544 178.544 178.754 -0.210 RESID 47 (Y): CA 64.664 64.664 61.323 3.341 RESID 47 (Y): CB 37.314 37.314 38.011 -0.697 RESID 47 (Y): H 7.746 7.746 7.474 0.272 RESID 48 (F): N 118.758 118.758 118.318 0.440 RESID 48 (F): HA 4.748 4.748 4.412 0.336 RESID 48 (F): C 178.227 178.227 178.015 0.212 RESID 48 (F): CA 59.553 59.553 60.429 -0.876 RESID 48 (F): CB 38.149 38.149 38.338 -0.189 RESID 48 (F): H 9.054 9.054 8.381 0.673 RESID 49 (F): N 120.234 120.234 121.725 -1.491 RESID 49 (F): HA 4.498 4.498 4.306 0.192 RESID 49 (F): C 176.645 176.645 177.214 -0.569 RESID 49 (F): CA 61.221 61.221 61.540 -0.319 RESID 49 (F): CB 40.289 40.289 39.206 1.083 RESID 49 (F): H 8.981 8.981 7.971 1.010 RESID 50 (R): N 117.925 117.925 118.470 -0.545 RESID 50 (R): HA 3.780 3.780 3.892 -0.112 RESID 50 (R): C 179.369 179.369 178.765 0.604 RESID 50 (R): CA 59.829 59.829 59.376 0.453 RESID 50 (R): CB 30.523 30.523 29.923 0.600 RESID 50 (R): H 8.450 8.450 8.451 -0.001 RESID 51 (A): N 120.897 120.897 121.947 -1.050 RESID 51 (A): HA 3.716 3.716 4.208 -0.492 RESID 51 (A): C 177.085 177.085 179.049 -1.964 RESID 51 (A): CA 55.098 55.098 54.932 0.166 RESID 51 (A): CB 17.266 17.266 18.694 -1.428 RESID 51 (A): H 8.697 8.697 7.899 0.798 RESID 52 (A): N 120.007 120.007 121.530 -1.523 RESID 52 (A): HA 4.069 4.069 4.358 -0.289 RESID 52 (A): C 178.067 178.067 179.837 -1.770 RESID 52 (A): CA 56.108 56.108 54.979 1.129 RESID 52 (A): CB 17.253 17.253 18.652 -1.399 RESID 52 (A): H 8.483 8.483 7.867 0.617 RESID 53 (I): N 116.864 116.864 118.270 -1.406 RESID 53 (I): HA 3.183 3.183 3.177 0.006 RESID 53 (I): C 178.323 178.323 177.555 0.768 RESID 53 (I): CA 65.765 65.765 65.277 0.488 RESID 53 (I): CB 38.476 38.476 37.552 0.924 RESID 53 (I): H 8.033 8.033 7.979 0.054 RESID 54 (V): N 119.604 119.604 119.957 -0.353 RESID 54 (V): HA 3.491 3.491 3.435 0.056 RESID 54 (V): C 178.200 178.200 177.928 0.272 RESID 54 (V): CA 66.376 66.376 66.224 0.152 RESID 54 (V): CB 31.408 31.408 31.250 0.158 RESID 54 (V): H 7.126 7.126 7.278 -0.152 RESID 55 (F): N 118.386 118.386 117.327 1.059 RESID 55 (F): HA 4.536 4.536 4.183 0.353 RESID 55 (F): C 178.571 178.571 177.684 0.887 RESID 55 (F): CA 59.487 59.487 61.080 -1.593 RESID 55 (F): CB 38.157 38.157 37.933 0.224 RESID 55 (F): H 9.061 9.061 7.383 1.678 RESID 56 (Y): N 119.488 119.488 121.242 -1.754 RESID 56 (Y): HA 4.351 4.351 3.920 0.431 RESID 56 (Y): C 178.871 178.871 177.023 1.848 RESID 56 (Y): CA 59.494 59.494 61.341 -1.847 RESID 56 (Y): CB 37.803 37.803 38.023 -0.220 RESID 56 (Y): H 8.975 8.975 8.036 0.939 RESID 57 (K): N 121.083 121.083 118.432 2.651 RESID 57 (K): HA 3.463 3.463 3.554 -0.091 RESID 57 (K): C 178.103 178.103 178.361 -0.258 RESID 57 (K): CA 58.845 58.845 58.327 0.519 RESID 57 (K): CB 31.725 31.725 31.955 -0.230 RESID 57 (K): H 7.753 7.753 7.561 0.192 RESID 58 (E): N 114.098 114.098 115.530 -1.432 RESID 58 (E): HA 4.157 4.157 4.282 -0.125 RESID 58 (E): C 175.655 175.655 175.749 -0.094 RESID 58 (E): CA 55.134 55.134 55.967 -0.833 RESID 58 (E): CB 29.640 29.640 29.546 0.094 RESID 58 (E): H 7.849 7.849 7.637 0.212 RESID 59 (H): N 115.781 115.781 113.225 2.556 RESID 59 (H): HA 4.210 4.210 4.302 -0.092 RESID 59 (H): C 173.784 173.784 174.298 -0.514 RESID 59 (H): CA 56.411 56.411 57.213 -0.802 RESID 59 (H): CB 25.838 25.838 27.359 -1.521 RESID 59 (H): H 7.659 7.659 7.177 0.482 RESID 60 (D): N 118.780 118.780 119.972 -1.192 RESID 60 (D): HA 4.859 4.859 4.766 0.093 RESID 60 (D): C 175.847 175.847 177.038 -1.191 RESID 60 (D): CA 51.803 51.803 53.568 -1.765 RESID 60 (D): CB 40.131 40.131 41.236 -1.105 RESID 60 (D): H 8.660 8.660 8.057 0.603 RESID 61 (T): N 118.884 118.884 119.144 -0.260 RESID 61 (T): HA 3.763 3.763 4.074 -0.310 RESID 61 (T): C 175.886 175.886 176.406 -0.520 RESID 61 (T): CA 66.159 66.159 65.813 0.346 RESID 61 (T): CB 68.168 68.168 68.753 -0.585 RESID 61 (T): H 7.955 7.955 8.367 -0.412 RESID 62 (D): N 121.668 121.668 122.064 -0.396 RESID 62 (D): HA 4.262 4.262 4.386 -0.124 RESID 62 (D): C 178.461 178.461 178.109 0.352 RESID 62 (D): CA 57.449 57.449 57.458 -0.009 RESID 62 (D): CB 40.935 40.935 40.534 0.401 RESID 62 (D): H 8.298 8.298 8.185 0.113 RESID 63 (G): N 109.003 109.003 107.068 1.935 RESID 63 (G): C 175.517 175.517 175.802 -0.285 RESID 63 (G): CA 46.059 46.059 46.214 -0.155 RESID 63 (G): H 8.018 8.018 8.178 -0.160 RESID 64 (L): N 122.504 122.504 123.027 -0.523 RESID 64 (L): HA 4.082 4.082 4.248 -0.166 RESID 64 (L): C 177.333 177.333 178.328 -0.995 RESID 64 (L): CA 58.493 58.493 57.530 0.963 RESID 64 (L): CB 42.107 42.107 41.952 0.155 RESID 64 (L): H 8.073 8.073 7.696 0.377 RESID 65 (R): N 118.626 118.626 118.624 0.002 RESID 65 (R): HA 3.892 3.892 3.935 -0.043 RESID 65 (R): C 179.045 179.045 178.453 0.592 RESID 65 (R): CA 59.855 59.855 59.700 0.154 RESID 65 (R): CB 29.935 29.935 30.061 -0.126 RESID 65 (R): H 8.491 8.491 8.010 0.481 RESID 66 (R): N 119.009 119.009 119.477 -0.468 RESID 66 (R): HA 3.967 3.967 3.947 0.020 RESID 66 (R): C 178.943 178.943 178.102 0.841 RESID 66 (R): CA 59.213 59.213 59.368 -0.155 RESID 66 (R): CB 29.551 29.551 29.898 -0.347 RESID 66 (R): H 7.601 7.601 8.047 -0.446 RESID 67 (A): N 122.174 122.174 120.281 1.893 RESID 67 (A): HA 4.177 4.177 4.422 -0.245 RESID 67 (A): C 178.654 178.654 179.591 -0.937 RESID 67 (A): CA 56.094 56.094 54.624 1.470 RESID 67 (A): CB 17.879 17.879 18.411 -0.532 RESID 67 (A): H 8.681 8.681 7.922 0.759 RESID 68 (A): N 119.208 119.208 122.134 -2.926 RESID 68 (A): HA 3.951 3.951 4.004 -0.053 RESID 68 (A): C 179.562 179.562 179.488 0.074 RESID 68 (A): CA 55.565 55.565 55.076 0.489 RESID 68 (A): CB 17.841 17.841 18.415 -0.574 RESID 68 (A): H 9.060 9.060 8.124 0.936 RESID 69 (K): N 119.434 119.434 118.706 0.728 RESID 69 (K): HA 3.990 3.990 3.961 0.029 RESID 69 (K): C 178.929 178.929 178.891 0.038 RESID 69 (K): CA 59.535 59.535 59.532 0.003 RESID 69 (K): CB 32.110 32.110 32.298 -0.188 RESID 69 (K): H 7.997 7.997 8.209 -0.212 RESID 70 (S): N 116.406 116.406 114.427 1.979 RESID 70 (S): HA 3.908 3.908 4.054 -0.146 RESID 70 (S): C 175.957 175.957 176.143 -0.186 RESID 70 (S): CA 62.776 62.776 60.271 2.505 RESID 70 (S): CB 60.389 60.389 62.106 -1.717 RESID 70 (S): H 8.105 8.105 7.665 0.440 RESID 71 (L): N 123.712 123.712 123.301 0.411 RESID 71 (L): HA 4.081 4.081 4.143 -0.062 RESID 71 (L): C 176.893 176.893 178.348 -1.455 RESID 71 (L): CA 58.977 58.977 58.013 0.964 RESID 71 (L): CB 42.444 42.444 41.880 0.564 RESID 71 (L): H 8.315 8.315 7.941 0.374 RESID 72 (K): N 117.431 117.431 118.769 -1.338 RESID 72 (K): HA 3.862 3.862 3.922 -0.060 RESID 72 (K): C 179.617 179.617 179.052 0.565 RESID 72 (K): CA 59.540 59.540 59.386 0.154 RESID 72 (K): CB 31.990 31.990 32.086 -0.096 RESID 72 (K): H 7.785 7.785 7.635 0.150 RESID 73 (E): N 117.402 117.402 118.143 -0.741 RESID 73 (E): HA 4.019 4.019 4.187 -0.168 RESID 73 (E): C 178.475 178.475 177.980 0.495 RESID 73 (E): CA 58.645 58.645 58.648 -0.002 RESID 73 (E): CB 29.409 29.409 29.475 -0.066 RESID 73 (E): H 7.920 7.920 8.158 -0.238 RESID 74 (A): N 122.211 122.211 120.897 1.314 RESID 74 (A): HA 4.319 4.319 4.214 0.105 RESID 74 (A): C 178.839 178.839 179.081 -0.242 RESID 74 (A): CA 54.378 54.378 54.566 -0.188 RESID 74 (A): CB 17.530 17.530 19.207 -1.677 RESID 74 (A): H 8.010 8.010 7.576 0.434 RESID 75 (I): N 113.486 113.486 117.662 -4.176 RESID 75 (I): HA 3.415 3.415 3.837 -0.422 RESID 75 (I): C 177.333 177.333 178.668 -1.335 RESID 75 (I): CA 65.814 65.814 63.188 2.626 RESID 75 (I): CB 38.197 38.197 37.075 1.122 RESID 75 (I): H 7.405 7.405 7.837 -0.432 RESID 76 (T): N 105.977 105.977 111.254 -5.277 RESID 76 (T): HA 3.963 3.963 4.128 -0.165 RESID 76 (T): C 174.609 174.609 174.890 -0.281 RESID 76 (T): CA 63.773 63.773 64.290 -0.517 RESID 76 (T): CB 68.757 68.757 68.473 0.284 RESID 76 (T): H 7.217 7.217 7.847 -0.630 RESID 77 (A): N 122.534 122.534 123.680 -1.146 RESID 77 (A): HA 4.417 4.417 4.555 -0.138 RESID 77 (A): C 177.085 177.085 177.363 -0.278 RESID 77 (A): CA 51.628 51.628 51.239 0.389 RESID 77 (A): CB 19.781 19.781 19.439 0.342 RESID 77 (A): H 7.486 7.486 7.072 0.414 RESID 78 (I): N 123.223 123.223 123.234 -0.011 RESID 78 (I): HA 4.212 4.212 4.048 0.164 RESID 78 (I): C 174.939 174.939 174.050 0.889 RESID 78 (I): CA 59.798 59.798 60.392 -0.594 RESID 78 (I): CB 39.616 39.616 38.134 1.482 RESID 78 (I): H 7.428 7.428 7.251 0.177 RESID 79 (P): HA 4.438 4.438 4.462 -0.024 RESID 79 (P): CA 64.085 64.085 63.312 0.773 RESID 79 (P): CB 32.309 32.309 31.947 0.362 RESID 83 (G): N 105.726 105.726 112.681 -6.955 RESID 83 (G): C 175.765 175.765 175.866 -0.101 RESID 83 (G): CA 46.491 46.491 45.874 0.617 RESID 83 (G): H 7.613 7.613 8.646 -1.032 RESID 84 (R): HA 3.884 3.884 3.998 -0.114 RESID 84 (R): CA 60.321 60.321 58.519 1.802 RESID 84 (R): CB 30.827 30.827 29.676 1.151 RESID 86 (E): HA 3.984 3.984 3.984 -0.000 RESID 86 (E): C 179.163 179.163 178.772 0.391 RESID 86 (E): CA 59.196 59.196 59.039 0.157 RESID 86 (E): CB 28.928 28.928 28.789 0.139 RESID 86 (E): H 7.965 7.965 8.289 -0.324 RESID 87 (A): N 122.092 122.092 121.674 0.418 RESID 87 (A): HA 4.199 4.199 4.029 0.170 RESID 87 (A): C 178.980 178.980 179.105 -0.125 RESID 87 (A): CA 54.669 54.669 54.185 0.484 RESID 87 (A): CB 18.413 18.413 18.587 -0.174 RESID 87 (A): H 8.108 8.108 7.824 0.284 RESID 88 (K): N 118.808 118.808 119.464 -0.656 RESID 88 (K): HA 3.893 3.893 3.994 -0.101 RESID 88 (K): C 179.341 179.341 178.936 0.405 RESID 88 (K): CA 60.003 60.003 58.947 1.056 RESID 88 (K): CB 32.226 32.226 32.055 0.171 RESID 88 (K): H 8.501 8.501 7.502 0.999 RESID 89 (E): N 119.454 119.454 118.500 0.954 RESID 89 (E): HA 3.995 3.995 3.978 0.017 RESID 89 (E): C 179.017 179.017 179.028 -0.011 RESID 89 (E): CA 58.943 58.943 58.881 0.062 RESID 89 (E): CB 28.832 28.832 28.885 -0.053 RESID 89 (E): H 7.544 7.544 7.759 -0.215 RESID 90 (M): N 119.262 119.262 117.887 1.375 RESID 90 (M): HA 3.284 3.284 3.637 -0.353 RESID 90 (M): C 177.003 177.003 177.998 -0.995 RESID 90 (M): CA 59.168 59.168 58.371 0.797 RESID 90 (M): CB 33.468 33.468 31.616 1.852 RESID 90 (M): H 7.600 7.600 7.195 0.405 RESID 91 (A): N 120.041 120.041 122.249 -2.208 RESID 91 (A): HA 3.868 3.868 3.986 -0.118 RESID 91 (A): C 179.039 179.039 179.304 -0.265 RESID 91 (A): CA 55.030 55.030 55.019 0.011 RESID 91 (A): CB 18.084 18.084 18.095 -0.011 RESID 91 (A): H 8.212 8.212 7.782 0.430 RESID 92 (K): N 118.442 118.442 118.518 -0.076 RESID 92 (K): HA 3.922 3.922 3.878 0.044 RESID 92 (K): C 178.874 178.874 178.991 -0.117 RESID 92 (K): CA 59.121 59.121 59.419 -0.298 RESID 92 (K): CB 32.243 32.243 32.085 0.158 RESID 92 (K): H 7.819 7.819 7.542 0.277 RESID 93 (K): N 119.228 119.228 119.151 0.077 RESID 93 (K): HA 3.577 3.577 3.914 -0.337 RESID 93 (K): C 176.618 176.618 178.346 -1.728 RESID 93 (K): CA 58.126 58.126 58.451 -0.325 RESID 93 (K): CB 31.145 31.145 31.866 -0.721 RESID 93 (K): H 7.449 7.449 7.289 0.160 RESID 94 (A): N 117.825 117.825 120.279 -2.454 RESID 94 (A): HA 3.781 3.781 3.618 0.163 RESID 94 (A): C 178.736 178.736 179.318 -0.582 RESID 94 (A): CA 54.878 54.878 55.213 -0.335 RESID 94 (A): CB 17.243 17.243 18.132 -0.889 RESID 94 (A): H 7.698 7.698 7.865 -0.167 RESID 95 (E): N 115.361 115.361 118.848 -3.487 RESID 95 (E): HA 3.909 3.909 4.052 -0.143 RESID 95 (E): C 178.984 178.984 178.966 0.018 RESID 95 (E): CA 59.380 59.380 59.303 0.077 RESID 95 (E): CB 29.476 29.476 29.489 -0.013 RESID 95 (E): H 7.907 7.907 7.698 0.209 RESID 96 (E): N 121.608 121.608 119.722 1.886 RESID 96 (E): HA 3.949 3.949 4.343 -0.394 RESID 96 (E): C 180.249 180.249 179.354 0.895 RESID 96 (E): CA 59.197 59.197 58.811 0.386 RESID 96 (E): CB 28.880 28.880 29.540 -0.660 RESID 96 (E): H 7.815 7.815 7.865 -0.050 RESID 97 (W): N 122.511 122.511 119.988 2.523 RESID 97 (W): HA 4.398 4.398 4.377 0.021 RESID 97 (W): C 178.007 178.007 178.573 -0.566 RESID 97 (W): CA 57.736 57.736 58.975 -1.239 RESID 97 (W): CB 27.978 27.978 28.351 -0.373 RESID 97 (W): H 8.069 8.069 8.237 -0.168 RESID 98 (L): N 119.235 119.235 120.802 -1.567 RESID 98 (L): HA 4.083 4.083 4.029 0.054 RESID 98 (L): C 178.599 178.599 178.943 -0.344 RESID 98 (L): CA 57.654 57.654 58.400 -0.746 RESID 98 (L): CB 41.965 41.965 41.709 0.256 RESID 98 (L): H 8.077 8.077 7.786 0.291 RESID 99 (Q): N 117.609 117.609 117.681 -0.072 RESID 99 (Q): HA 4.116 4.116 3.973 0.143 RESID 99 (Q): C 177.636 177.636 177.860 -0.224 RESID 99 (Q): CA 57.720 57.720 58.781 -1.061 RESID 99 (Q): CB 28.246 28.246 28.680 -0.434 RESID 99 (Q): H 8.077 8.077 7.758 0.319 RESID 100 (A): N 122.106 122.106 119.724 2.382 RESID 100 (A): HA 4.305 4.305 4.216 0.089 RESID 100 (A): C 179.424 179.424 179.622 -0.198 RESID 100 (A): CA 54.053 54.053 54.284 -0.231 RESID 100 (A): CB 18.553 18.553 19.048 -0.495 RESID 100 (A): H 7.944 7.944 7.751 0.193 RESID 101 (E): N 117.817 117.817 117.582 0.235 RESID 101 (E): HA 4.356 4.356 4.334 0.022 RESID 101 (E): C 177.415 177.415 178.036 -0.621 RESID 101 (E): CA 57.013 57.013 57.849 -0.835 RESID 101 (E): CB 30.399 30.399 30.182 0.217 RESID 101 (E): H 8.162 8.162 8.125 0.037 RESID 102 (Q): N 118.194 118.194 120.013 -1.819 RESID 102 (Q): HA 4.334 4.334 4.376 -0.042 RESID 102 (Q): C 175.755 175.755 175.157 0.598 RESID 102 (Q): CA 56.327 56.327 55.370 0.957 RESID 102 (Q): CB 29.294 29.294 27.457 1.837 RESID 102 (Q): H 8.094 8.094 7.741 0.353 RESID 103 (N): N 119.032 119.032 123.195 -4.163 RESID 103 (N): HA 4.790 4.790 4.705 0.085 RESID 103 (N): C 173.949 173.949 175.265 -1.316 RESID 103 (N): CA 53.029 53.029 53.345 -0.316 RESID 103 (N): CB 39.050 39.050 38.481 0.569 RESID 103 (N): H 8.149 8.149 8.061 0.088 N HA C CA CB H RESID 3 (E): -2.142 0.023 ----- 1.220 -1.380 0.359 RESID 4 (N): ----- 0.113 -1.153 -0.693 -0.211 ----- RESID 5 (I): -0.361 0.060 ----- -1.145 -0.177 -0.169 RESID 6 (A): 2.471 0.194 ----- -1.072 0.248 0.327 RESID 7 (K): ----- 0.073 -0.033 -0.295 0.161 ----- RESID 8 (F): 2.290 0.252 -0.620 -0.646 1.067 0.831 RESID 9 (E): ----- -0.105 ----- 0.065 0.547 ----- RESID 11 (A): 2.732 -0.006 ----- 0.741 -0.981 0.295 RESID 12 (Y): ----- -0.405 ----- 1.480 -2.043 ----- RESID 13 (K): 3.876 0.014 ----- 0.079 -0.189 -0.910 RESID 14 (K): ----- 0.255 ----- -0.334 0.342 -0.673 RESID 15 (A): ----- -0.250 -0.154 0.078 -0.075 ----- RESID 16 (E): 1.743 0.105 1.352 0.265 1.389 -0.138 RESID 17 (E): 1.490 -0.039 ----- -0.362 -0.018 0.009 RESID 18 (L): ----- -0.099 ----- -0.092 -1.988 0.099 RESID 19 (N): ----- -0.062 0.699 -0.256 0.434 ----- RESID 20 (Q): -0.911 0.036 0.564 -0.079 -1.813 0.369 RESID 21 (G): 2.174 ----- ----- 0.516 ----- 0.126 RESID 23 (L): ----- 0.308 1.713 -1.123 -0.642 ----- RESID 24 (M): 4.083 -0.091 ----- ----- 2.139 0.811 RESID 25 (G): 0.233 ----- -1.062 1.459 ----- 0.407 RESID 26 (R): -2.272 -0.017 -0.123 0.535 0.092 0.320 RESID 27 (A): -0.280 0.185 0.247 0.944 0.311 -0.594 RESID 28 (L): -1.752 -0.022 -0.974 0.742 0.199 0.134 RESID 29 (Y): -1.053 -0.280 -1.251 0.599 0.372 0.186 RESID 30 (N): -0.115 0.099 1.134 -0.064 -1.571 0.367 RESID 31 (I): 1.422 -0.277 0.539 0.816 0.439 0.342 RESID 32 (G): -0.137 ----- -0.428 1.782 ----- -0.064 RESID 33 (L): -1.273 0.085 1.372 0.542 0.179 0.480 RESID 34 (E): 1.225 -0.067 0.144 -0.338 0.110 0.022 RESID 35 (K): 0.026 -0.092 0.275 -0.971 -1.191 0.497 RESID 36 (N): 2.002 -0.186 2.644 0.091 -0.216 0.161 RESID 37 (K): 1.873 -0.060 -0.523 0.626 -0.296 0.190 RESID 38 (M): -0.355 0.068 -0.414 -0.418 0.226 -0.262 RESID 39 (G): 1.164 ----- -0.250 0.493 ----- 0.302 RESID 40 (K): -0.050 0.427 0.165 -1.690 -0.092 -0.249 RESID 41 (A): 0.262 0.008 -0.009 0.828 1.150 -0.505 RESID 42 (R): -0.319 -0.073 0.690 -0.243 -0.572 0.232 RESID 43 (E): 2.217 0.050 0.370 0.189 0.535 -0.580 RESID 44 (A): -0.975 -0.275 -1.004 0.693 0.282 0.426 RESID 45 (A): -2.994 -0.070 -1.520 0.152 -0.705 0.499 RESID 46 (E): -3.096 -0.145 0.199 0.182 0.052 -0.428 RESID 47 (Y): -1.119 -0.391 -0.210 3.341 -0.697 0.272 RESID 48 (F): 0.440 0.336 0.212 -0.876 -0.189 0.673 RESID 49 (F): -1.491 0.192 -0.569 -0.319 1.083 1.010 RESID 50 (R): -0.545 -0.112 0.604 0.453 0.600 -0.001 RESID 51 (A): -1.050 -0.492 -1.964 0.166 -1.428 0.798 RESID 52 (A): -1.523 -0.289 -1.770 1.129 -1.399 0.617 RESID 53 (I): -1.406 0.006 0.768 0.488 0.924 0.054 RESID 54 (V): -0.353 0.056 0.272 0.152 0.158 -0.152 RESID 55 (F): 1.059 0.353 0.887 -1.593 0.224 1.678 RESID 56 (Y): -1.754 0.431 1.848 -1.847 -0.220 0.939 RESID 57 (K): 2.651 -0.091 -0.258 0.519 -0.230 0.192 RESID 58 (E): -1.432 -0.125 -0.094 -0.833 0.094 0.212 RESID 59 (H): 2.556 -0.092 -0.514 -0.802 -1.521 0.482 RESID 60 (D): -1.192 0.093 -1.191 -1.765 -1.105 0.603 RESID 61 (T): -0.260 -0.310 -0.520 0.346 -0.585 -0.412 RESID 62 (D): -0.396 -0.124 0.352 -0.009 0.401 0.113 RESID 63 (G): 1.935 ----- -0.285 -0.155 ----- -0.160 RESID 64 (L): -0.523 -0.166 -0.995 0.963 0.155 0.377 RESID 65 (R): 0.002 -0.043 0.592 0.154 -0.126 0.481 RESID 66 (R): -0.468 0.020 0.841 -0.155 -0.347 -0.446 RESID 67 (A): 1.893 -0.245 -0.937 1.470 -0.532 0.759 RESID 68 (A): -2.926 -0.053 0.074 0.489 -0.574 0.936 RESID 69 (K): 0.728 0.029 0.038 0.003 -0.188 -0.212 RESID 70 (S): 1.979 -0.146 -0.186 2.505 -1.717 0.440 RESID 71 (L): 0.411 -0.062 -1.455 0.964 0.564 0.374 RESID 72 (K): -1.338 -0.060 0.565 0.154 -0.096 0.150 RESID 73 (E): -0.741 -0.168 0.495 -0.002 -0.066 -0.238 RESID 74 (A): 1.314 0.105 -0.242 -0.188 -1.677 0.434 RESID 75 (I): -4.176 -0.422 -1.335 2.626 1.122 -0.432 RESID 76 (T): -5.277 -0.165 -0.281 -0.517 0.284 -0.630 RESID 77 (A): -1.146 -0.138 -0.278 0.389 0.342 0.414 RESID 78 (I): -0.011 0.164 0.889 -0.594 1.482 0.177 RESID 79 (P): ----- -0.024 ----- 0.773 0.362 ----- RESID 83 (G): -6.955 ----- -0.101 0.617 ----- -1.032 RESID 84 (R): ----- -0.114 ----- 1.802 1.151 ----- RESID 86 (E): ----- -0.000 0.391 0.157 0.139 -0.324 RESID 87 (A): 0.418 0.170 -0.125 0.484 -0.174 0.284 RESID 88 (K): -0.656 -0.101 0.405 1.056 0.171 0.999 RESID 89 (E): 0.954 0.017 -0.011 0.062 -0.053 -0.215 RESID 90 (M): 1.375 -0.353 -0.995 0.797 1.852 0.405 RESID 91 (A): -2.208 -0.118 -0.265 0.011 -0.011 0.430 RESID 92 (K): -0.076 0.044 -0.117 -0.298 0.158 0.277 RESID 93 (K): 0.077 -0.337 -1.728 -0.325 -0.721 0.160 RESID 94 (A): -2.454 0.163 -0.582 -0.335 -0.889 -0.167 RESID 95 (E): -3.487 -0.143 0.018 0.077 -0.013 0.209 RESID 96 (E): 1.886 -0.394 0.895 0.386 -0.660 -0.050 RESID 97 (W): 2.523 0.021 -0.566 -1.239 -0.373 -0.168 RESID 98 (L): -1.567 0.054 -0.344 -0.746 0.256 0.291 RESID 99 (Q): -0.072 0.143 -0.224 -1.061 -0.434 0.319 RESID 100 (A): 2.382 0.089 -0.198 -0.231 -0.495 0.193 RESID 101 (E): 0.235 0.022 -0.621 -0.835 0.217 0.037 RESID 102 (Q): -1.819 -0.042 0.598 0.957 1.837 0.353 RESID 103 (N): -4.163 0.085 -1.316 -0.316 0.569 0.088 DATA CS_STAT_INFO N RMS: 1.995 ppm Count: 83 Average Difference: 0.176 +/- 2.000 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 102 Average Difference: 0.049 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 82 Average Difference: 0.067 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 95 Average Difference: -0.149 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 0.837 ppm Count: 90 Average Difference: 0.068 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 86 Average Difference: -0.172 +/- 0.452 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.539 0.035 RESID 2 (D): C 176.630 176.630 175.999 0.631 RESID 2 (D): CA 55.042 55.042 54.223 0.819 RESID 2 (D): CB 40.901 40.901 40.701 0.200 RESID 3 (E): N 121.683 121.683 123.832 -2.149 RESID 3 (E): HA 4.180 4.180 4.195 -0.015 RESID 3 (E): CA 57.896 57.896 57.741 0.155 RESID 3 (E): CB 29.407 29.407 30.049 -0.641 RESID 3 (E): H 8.889 8.889 8.169 0.720 RESID 4 (N): HA 4.445 4.445 4.217 0.228 RESID 4 (N): C 176.095 176.095 177.432 -1.337 RESID 4 (N): CA 54.645 54.645 55.879 -1.234 RESID 4 (N): CB 37.806 37.806 37.383 0.423 RESID 5 (I): N 119.355 119.355 119.931 -0.576 RESID 5 (I): HA 3.877 3.877 3.769 0.108 RESID 5 (I): CA 64.081 64.081 65.566 -1.485 RESID 5 (I): CB 37.691 37.691 37.927 -0.236 RESID 5 (I): H 8.018 8.018 8.043 -0.025 RESID 6 (A): N 123.430 123.430 121.032 2.398 RESID 6 (A): HA 4.249 4.249 4.398 -0.149 RESID 6 (A): CA 54.171 54.171 54.651 -0.480 RESID 6 (A): CB 18.244 18.244 18.056 0.188 RESID 6 (A): H 8.041 8.041 8.117 -0.076 RESID 7 (K): HA 4.030 4.030 4.017 0.013 RESID 7 (K): C 178.778 178.778 178.905 -0.127 RESID 7 (K): CA 58.754 58.754 58.736 0.018 RESID 7 (K): CB 32.013 32.013 32.105 -0.092 RESID 8 (F): N 120.439 120.439 117.660 2.779 RESID 8 (F): HA 4.674 4.674 4.427 0.247 RESID 8 (F): C 177.470 177.470 178.190 -0.720 RESID 8 (F): CA 59.155 59.155 59.459 -0.304 RESID 8 (F): CB 39.276 39.276 38.172 1.103 RESID 8 (F): H 7.908 7.908 7.807 0.101 RESID 9 (E): HA 4.129 4.129 4.093 0.036 RESID 9 (E): CA 59.112 59.112 58.979 0.133 RESID 9 (E): CB 29.794 29.794 29.343 0.451 RESID 11 (A): N 122.712 122.712 120.884 1.828 RESID 11 (A): HA 4.206 4.206 4.257 -0.051 RESID 11 (A): CA 54.170 54.170 53.272 0.898 RESID 11 (A): CB 18.261 18.261 19.430 -1.169 RESID 11 (A): H 7.945 7.945 7.603 0.342 RESID 12 (Y): HA 4.121 4.121 4.473 -0.352 RESID 12 (Y): CA 59.166 59.166 58.110 1.056 RESID 12 (Y): CB 38.000 38.000 37.878 0.122 RESID 13 (K): N 120.452 120.452 127.765 -7.313 RESID 13 (K): HA 4.040 4.040 4.498 -0.458 RESID 13 (K): CA 57.813 57.813 55.674 2.139 RESID 13 (K): CB 32.327 32.327 33.796 -1.469 RESID 13 (K): H 8.017 8.017 8.430 -0.413 RESID 14 (K): HA 4.154 4.154 4.191 -0.037 RESID 14 (K): CA 57.675 57.675 57.689 -0.014 RESID 14 (K): CB 32.196 32.196 32.139 0.057 RESID 14 (K): H 8.011 8.011 8.673 -0.662 RESID 15 (A): HA 4.272 4.272 4.541 -0.269 RESID 15 (A): C 179.056 179.056 175.928 3.128 RESID 15 (A): CA 53.971 53.971 52.038 1.933 RESID 15 (A): CB 18.684 18.684 20.448 -1.764 RESID 16 (E): N 120.136 120.136 121.168 -1.032 RESID 16 (E): HA 4.215 4.215 4.517 -0.302 RESID 16 (E): C 179.176 179.176 175.771 3.405 RESID 16 (E): CA 58.499 58.499 56.153 2.346 RESID 16 (E): CB 29.915 29.915 30.408 -0.493 RESID 16 (E): H 8.599 8.599 8.711 -0.112 RESID 17 (E): N 120.683 120.683 119.471 1.212 RESID 17 (E): HA 4.074 4.074 4.433 -0.359 RESID 17 (E): CA 58.104 58.104 55.420 2.684 RESID 17 (E): CB 29.718 29.718 31.416 -1.698 RESID 17 (E): H 8.009 8.009 7.719 0.290 RESID 18 (L): HA 4.330 4.330 4.083 0.247 RESID 18 (L): CA 54.498 54.498 54.508 -0.010 RESID 18 (L): CB 41.969 41.969 42.010 -0.041 RESID 18 (L): H 7.614 7.614 8.348 -0.734 RESID 19 (N): HA 4.409 4.409 4.745 -0.336 RESID 19 (N): C 174.609 174.609 174.176 0.433 RESID 19 (N): CA 53.676 53.676 53.414 0.262 RESID 19 (N): CB 37.825 37.825 38.122 -0.297 RESID 20 (Q): N 118.736 118.736 122.073 -3.337 RESID 20 (Q): HA 4.460 4.460 4.627 -0.167 RESID 20 (Q): C 176.659 176.659 173.519 3.140 RESID 20 (Q): CA 54.688 54.688 54.701 -0.013 RESID 20 (Q): CB 28.164 28.164 32.008 -3.844 RESID 20 (Q): H 8.340 8.340 7.820 0.520 RESID 21 (G): N 111.864 111.864 106.477 5.387 RESID 21 (G): CA 47.053 47.053 45.300 1.753 RESID 21 (G): H 8.455 8.455 8.055 0.400 RESID 23 (L): HA 4.263 4.263 4.007 0.256 RESID 23 (L): C 179.620 179.620 176.785 2.835 RESID 23 (L): CA 56.394 56.394 57.058 -0.664 RESID 23 (L): CB 41.551 41.551 41.896 -0.345 RESID 24 (M): N 120.657 120.657 112.789 7.868 RESID 24 (M): HA 4.077 4.077 4.131 -0.054 RESID 24 (M): CB 34.035 34.035 33.559 0.477 RESID 24 (M): H 8.219 8.219 7.352 0.867 RESID 25 (G): N 106.956 106.956 109.096 -2.140 RESID 25 (G): C 175.016 175.016 175.267 -0.251 RESID 25 (G): CA 47.771 47.771 46.530 1.241 RESID 25 (G): H 8.589 8.589 8.549 0.040 RESID 26 (R): N 119.970 119.970 123.332 -3.362 RESID 26 (R): HA 4.216 4.216 4.312 -0.096 RESID 26 (R): C 177.966 177.966 177.733 0.233 RESID 26 (R): CA 59.727 59.727 59.466 0.261 RESID 26 (R): CB 30.263 30.263 30.319 -0.056 RESID 26 (R): H 8.297 8.297 7.709 0.588 RESID 27 (A): N 121.499 121.499 120.695 0.804 RESID 27 (A): HA 4.264 4.264 4.392 -0.128 RESID 27 (A): C 179.878 179.878 179.600 0.278 RESID 27 (A): CA 55.700 55.700 54.429 1.270 RESID 27 (A): CB 18.323 18.323 18.251 0.072 RESID 27 (A): H 7.816 7.816 8.397 -0.581 RESID 28 (L): N 117.285 117.285 119.997 -2.712 RESID 28 (L): HA 4.027 4.027 4.036 -0.009 RESID 28 (L): C 178.158 178.158 178.704 -0.546 RESID 28 (L): CA 58.094 58.094 57.703 0.391 RESID 28 (L): CB 42.254 42.254 41.953 0.301 RESID 28 (L): H 8.066 8.066 7.694 0.372 RESID 29 (Y): N 119.594 119.594 120.444 -0.850 RESID 29 (Y): HA 3.994 3.994 4.354 -0.360 RESID 29 (Y): C 176.382 176.382 177.688 -1.306 RESID 29 (Y): CA 62.667 62.667 61.831 0.836 RESID 29 (Y): CB 38.910 38.910 38.429 0.481 RESID 29 (Y): H 8.568 8.568 8.537 0.031 RESID 30 (N): N 116.978 116.978 117.604 -0.626 RESID 30 (N): HA 4.261 4.261 4.045 0.216 RESID 30 (N): C 178.521 178.521 177.400 1.121 RESID 30 (N): CA 55.924 55.924 56.141 -0.217 RESID 30 (N): CB 36.463 36.463 37.834 -1.371 RESID 30 (N): H 8.290 8.290 7.808 0.482 RESID 31 (I): N 122.107 122.107 120.321 1.786 RESID 31 (I): HA 3.357 3.357 3.665 -0.308 RESID 31 (I): C 178.007 178.007 177.567 0.440 RESID 31 (I): CA 66.197 66.197 65.049 1.148 RESID 31 (I): CB 37.686 37.686 37.319 0.367 RESID 31 (I): H 8.006 8.006 8.004 0.002 RESID 32 (G): N 107.810 107.810 107.960 -0.150 RESID 32 (G): C 175.187 175.187 175.778 -0.591 RESID 32 (G): CA 48.520 48.520 46.886 1.634 RESID 32 (G): H 7.880 7.880 8.019 -0.139 RESID 33 (L): N 120.587 120.587 121.722 -1.135 RESID 33 (L): HA 4.056 4.056 4.035 0.021 RESID 33 (L): C 180.635 180.635 179.469 1.166 RESID 33 (L): CA 58.151 58.151 57.774 0.377 RESID 33 (L): CB 41.677 41.677 41.609 0.068 RESID 33 (L): H 8.117 8.117 7.825 0.292 RESID 34 (E): N 120.332 120.332 118.439 1.893 RESID 34 (E): HA 3.973 3.973 4.170 -0.197 RESID 34 (E): C 179.479 179.479 179.280 0.199 RESID 34 (E): CA 58.862 58.862 58.741 0.121 RESID 34 (E): CB 29.151 29.151 29.069 0.082 RESID 34 (E): H 7.763 7.763 7.627 0.136 RESID 35 (K): N 118.642 118.642 119.439 -0.797 RESID 35 (K): HA 3.913 3.913 4.034 -0.121 RESID 35 (K): C 179.149 179.149 178.803 0.346 RESID 35 (K): CA 57.842 57.842 58.710 -0.868 RESID 35 (K): CB 30.714 30.714 31.911 -1.197 RESID 35 (K): H 8.573 8.573 8.289 0.284 RESID 36 (N): N 119.047 119.047 116.273 2.774 RESID 36 (N): HA 4.308 4.308 4.482 -0.174 RESID 36 (N): C 179.782 179.782 176.891 2.891 RESID 36 (N): CA 55.659 55.659 55.741 -0.082 RESID 36 (N): CB 38.192 38.192 38.384 -0.192 RESID 36 (N): H 8.348 8.348 8.163 0.185 RESID 37 (K): N 121.477 121.477 118.587 2.890 RESID 37 (K): HA 4.084 4.084 4.142 -0.058 RESID 37 (K): C 177.938 177.938 178.224 -0.286 RESID 37 (K): CA 59.290 59.290 57.668 1.622 RESID 37 (K): CB 32.209 32.209 32.006 0.203 RESID 37 (K): H 7.956 7.956 7.285 0.671 RESID 38 (M): N 114.976 114.976 116.420 -1.444 RESID 38 (M): HA 4.519 4.519 4.420 0.099 RESID 38 (M): C 175.847 175.847 176.853 -1.006 RESID 38 (M): CA 55.264 55.264 56.288 -1.024 RESID 38 (M): CB 33.388 33.388 32.858 0.530 RESID 38 (M): H 7.394 7.394 7.779 -0.385 RESID 39 (G): N 107.575 107.575 106.666 0.909 RESID 39 (G): C 174.994 174.994 174.775 0.219 RESID 39 (G): CA 45.751 45.751 45.060 0.691 RESID 39 (G): H 7.906 7.906 7.432 0.474 RESID 40 (K): N 122.563 122.563 122.536 0.027 RESID 40 (K): HA 4.736 4.736 4.411 0.325 RESID 40 (K): C 175.847 175.847 175.515 0.332 RESID 40 (K): CA 53.380 53.380 54.861 -1.482 RESID 40 (K): CB 30.422 30.422 30.690 -0.268 RESID 40 (K): H 7.958 7.958 8.154 -0.196 RESID 41 (A): N 123.662 123.662 123.966 -0.304 RESID 41 (A): HA 4.135 4.135 4.152 -0.017 RESID 41 (A): C 178.736 178.736 178.563 0.173 RESID 41 (A): CA 55.729 55.729 55.026 0.703 RESID 41 (A): CB 19.966 19.966 18.933 1.033 RESID 41 (A): H 7.487 7.487 7.890 -0.403 RESID 42 (R): N 118.612 118.612 118.811 -0.199 RESID 42 (R): HA 4.000 4.000 4.011 -0.011 RESID 42 (R): C 178.901 178.901 177.753 1.148 RESID 42 (R): CA 58.797 58.797 59.193 -0.396 RESID 42 (R): CB 28.874 28.874 29.721 -0.847 RESID 42 (R): H 8.864 8.864 8.674 0.190 RESID 43 (E): N 120.194 120.194 120.565 -0.371 RESID 43 (E): HA 4.123 4.123 3.941 0.182 RESID 43 (E): C 178.901 178.901 178.360 0.541 RESID 43 (E): CA 59.438 59.438 59.429 0.009 RESID 43 (E): CB 29.934 29.934 29.052 0.882 RESID 43 (E): H 8.062 8.062 8.416 -0.354 RESID 44 (A): N 121.369 121.369 122.305 -0.936 RESID 44 (A): HA 3.573 3.573 3.719 -0.146 RESID 44 (A): C 177.911 177.911 178.921 -1.010 RESID 44 (A): CA 55.762 55.762 55.086 0.676 RESID 44 (A): CB 18.548 18.548 18.139 0.409 RESID 44 (A): H 8.627 8.627 8.141 0.486 RESID 45 (A): N 117.108 117.108 120.532 -3.424 RESID 45 (A): HA 4.085 4.085 4.179 -0.094 RESID 45 (A): C 178.078 178.078 179.872 -1.794 RESID 45 (A): CA 55.576 55.576 55.089 0.487 RESID 45 (A): CB 17.440 17.440 18.390 -0.950 RESID 45 (A): H 8.310 8.310 7.741 0.569 RESID 46 (E): N 115.941 115.941 118.979 -3.038 RESID 46 (E): HA 3.919 3.919 4.110 -0.191 RESID 46 (E): C 179.341 179.341 179.268 0.073 RESID 46 (E): CA 59.757 59.757 59.044 0.713 RESID 46 (E): CB 29.137 29.137 29.629 -0.492 RESID 46 (E): H 7.451 7.451 7.587 -0.136 RESID 47 (Y): N 117.925 117.925 119.511 -1.586 RESID 47 (Y): HA 3.845 3.845 4.319 -0.474 RESID 47 (Y): C 178.544 178.544 178.451 0.093 RESID 47 (Y): CA 64.664 64.664 61.210 3.454 RESID 47 (Y): CB 37.314 37.314 38.169 -0.855 RESID 47 (Y): H 7.746 7.746 7.778 -0.032 RESID 48 (F): N 118.758 118.758 118.902 -0.144 RESID 48 (F): HA 4.748 4.748 4.481 0.267 RESID 48 (F): C 178.227 178.227 177.992 0.235 RESID 48 (F): CA 59.553 59.553 59.908 -0.355 RESID 48 (F): CB 38.149 38.149 38.220 -0.071 RESID 48 (F): H 9.054 9.054 8.522 0.532 RESID 49 (F): N 120.234 120.234 121.885 -1.651 RESID 49 (F): HA 4.498 4.498 4.302 0.196 RESID 49 (F): C 176.645 176.645 177.256 -0.611 RESID 49 (F): CA 61.221 61.221 62.077 -0.856 RESID 49 (F): CB 40.289 40.289 39.275 1.014 RESID 49 (F): H 8.981 8.981 8.277 0.704 RESID 50 (R): N 117.925 117.925 118.194 -0.269 RESID 50 (R): HA 3.780 3.780 3.949 -0.169 RESID 50 (R): C 179.369 179.369 178.692 0.677 RESID 50 (R): CA 59.829 59.829 59.241 0.588 RESID 50 (R): CB 30.523 30.523 30.025 0.498 RESID 50 (R): H 8.450 8.450 8.408 0.042 RESID 51 (A): N 120.897 120.897 122.171 -1.274 RESID 51 (A): HA 3.716 3.716 4.263 -0.547 RESID 51 (A): C 177.085 177.085 179.330 -2.245 RESID 51 (A): CA 55.098 55.098 54.987 0.111 RESID 51 (A): CB 17.266 17.266 18.478 -1.212 RESID 51 (A): H 8.697 8.697 7.946 0.751 RESID 52 (A): N 120.007 120.007 121.257 -1.250 RESID 52 (A): HA 4.069 4.069 4.316 -0.247 RESID 52 (A): C 178.067 178.067 179.751 -1.684 RESID 52 (A): CA 56.108 56.108 54.962 1.146 RESID 52 (A): CB 17.253 17.253 18.616 -1.363 RESID 52 (A): H 8.483 8.483 7.859 0.624 RESID 53 (I): N 116.864 116.864 118.859 -1.995 RESID 53 (I): HA 3.183 3.183 3.087 0.096 RESID 53 (I): C 178.323 178.323 177.555 0.768 RESID 53 (I): CA 65.765 65.765 65.121 0.644 RESID 53 (I): CB 38.476 38.476 37.309 1.167 RESID 53 (I): H 8.033 8.033 8.022 0.011 RESID 54 (V): N 119.604 119.604 119.989 -0.385 RESID 54 (V): HA 3.491 3.491 3.522 -0.031 RESID 54 (V): C 178.200 178.200 178.389 -0.189 RESID 54 (V): CA 66.376 66.376 65.922 0.453 RESID 54 (V): CB 31.408 31.408 30.807 0.601 RESID 54 (V): H 7.126 7.126 7.361 -0.235 RESID 55 (F): N 118.386 118.386 117.863 0.523 RESID 55 (F): HA 4.536 4.536 4.236 0.300 RESID 55 (F): C 178.571 178.571 178.005 0.566 RESID 55 (F): CA 59.487 59.487 61.057 -1.570 RESID 55 (F): CB 38.157 38.157 37.789 0.368 RESID 55 (F): H 9.061 9.061 7.602 1.459 RESID 56 (Y): N 119.488 119.488 120.798 -1.310 RESID 56 (Y): HA 4.351 4.351 3.859 0.492 RESID 56 (Y): C 178.871 178.871 177.054 1.817 RESID 56 (Y): CA 59.494 59.494 61.282 -1.788 RESID 56 (Y): CB 37.803 37.803 38.070 -0.267 RESID 56 (Y): H 8.975 8.975 7.947 1.028 RESID 57 (K): N 121.083 121.083 117.870 3.213 RESID 57 (K): HA 3.463 3.463 3.635 -0.172 RESID 57 (K): C 178.103 178.103 177.722 0.381 RESID 57 (K): CA 58.845 58.845 58.624 0.221 RESID 57 (K): CB 31.725 31.725 32.107 -0.382 RESID 57 (K): H 7.753 7.753 7.756 -0.003 RESID 58 (E): N 114.098 114.098 116.073 -1.975 RESID 58 (E): HA 4.157 4.157 4.108 0.049 RESID 58 (E): C 175.655 175.655 176.295 -0.640 RESID 58 (E): CA 55.134 55.134 56.677 -1.543 RESID 58 (E): CB 29.640 29.640 30.055 -0.415 RESID 58 (E): H 7.849 7.849 7.705 0.144 RESID 59 (H): N 115.781 115.781 113.549 2.232 RESID 59 (H): HA 4.210 4.210 4.361 -0.150 RESID 59 (H): C 173.784 173.784 174.077 -0.293 RESID 59 (H): CA 56.411 56.411 57.002 -0.591 RESID 59 (H): CB 25.838 25.838 27.071 -1.233 RESID 59 (H): H 7.659 7.659 7.137 0.522 RESID 60 (D): N 118.780 118.780 120.516 -1.736 RESID 60 (D): HA 4.859 4.859 4.762 0.097 RESID 60 (D): C 175.847 175.847 176.555 -0.708 RESID 60 (D): CA 51.803 51.803 52.665 -0.862 RESID 60 (D): CB 40.131 40.131 40.604 -0.473 RESID 60 (D): H 8.660 8.660 8.182 0.478 RESID 61 (T): N 118.884 118.884 121.786 -2.902 RESID 61 (T): HA 3.763 3.763 3.981 -0.218 RESID 61 (T): C 175.886 175.886 175.966 -0.080 RESID 61 (T): CA 66.159 66.159 66.646 -0.487 RESID 61 (T): CB 68.168 68.168 68.847 -0.680 RESID 61 (T): H 7.955 7.955 8.108 -0.153 RESID 62 (D): N 121.668 121.668 120.895 0.773 RESID 62 (D): HA 4.262 4.262 4.360 -0.098 RESID 62 (D): C 178.461 178.461 178.102 0.359 RESID 62 (D): CA 57.449 57.449 57.321 0.128 RESID 62 (D): CB 40.935 40.935 40.502 0.433 RESID 62 (D): H 8.298 8.298 8.052 0.246 RESID 63 (G): N 109.003 109.003 107.204 1.799 RESID 63 (G): C 175.517 175.517 175.544 -0.027 RESID 63 (G): CA 46.059 46.059 45.982 0.077 RESID 63 (G): H 8.018 8.018 7.807 0.211 RESID 64 (L): N 122.504 122.504 122.896 -0.392 RESID 64 (L): HA 4.082 4.082 4.107 -0.025 RESID 64 (L): C 177.333 177.333 178.233 -0.900 RESID 64 (L): CA 58.493 58.493 57.570 0.923 RESID 64 (L): CB 42.107 42.107 41.945 0.162 RESID 64 (L): H 8.073 8.073 7.839 0.234 RESID 65 (R): N 118.626 118.626 118.473 0.153 RESID 65 (R): HA 3.892 3.892 3.928 -0.036 RESID 65 (R): C 179.045 179.045 178.444 0.601 RESID 65 (R): CA 59.855 59.855 59.496 0.359 RESID 65 (R): CB 29.935 29.935 29.964 -0.029 RESID 65 (R): H 8.491 8.491 7.819 0.672 RESID 66 (R): N 119.009 119.009 119.068 -0.059 RESID 66 (R): HA 3.967 3.967 3.958 0.009 RESID 66 (R): C 178.943 178.943 178.150 0.793 RESID 66 (R): CA 59.213 59.213 58.268 0.945 RESID 66 (R): CB 29.551 29.551 29.212 0.339 RESID 66 (R): H 7.601 7.601 7.756 -0.155 RESID 67 (A): N 122.174 122.174 120.199 1.975 RESID 67 (A): HA 4.177 4.177 4.318 -0.141 RESID 67 (A): C 178.654 178.654 179.700 -1.046 RESID 67 (A): CA 56.094 56.094 54.597 1.497 RESID 67 (A): CB 17.879 17.879 18.301 -0.422 RESID 67 (A): H 8.681 8.681 7.794 0.887 RESID 68 (A): N 119.208 119.208 121.954 -2.746 RESID 68 (A): HA 3.951 3.951 4.013 -0.062 RESID 68 (A): C 179.562 179.562 178.894 0.668 RESID 68 (A): CA 55.565 55.565 55.105 0.460 RESID 68 (A): CB 17.841 17.841 18.343 -0.502 RESID 68 (A): H 9.060 9.060 8.124 0.936 RESID 69 (K): N 119.434 119.434 118.860 0.574 RESID 69 (K): HA 3.990 3.990 3.948 0.042 RESID 69 (K): C 178.929 178.929 178.709 0.220 RESID 69 (K): CA 59.535 59.535 59.632 -0.097 RESID 69 (K): CB 32.110 32.110 32.415 -0.305 RESID 69 (K): H 7.997 7.997 8.222 -0.225 RESID 70 (S): N 116.406 116.406 115.243 1.163 RESID 70 (S): HA 3.908 3.908 4.006 -0.098 RESID 70 (S): C 175.957 175.957 176.156 -0.199 RESID 70 (S): CA 62.776 62.776 61.217 1.559 RESID 70 (S): CB 60.389 60.389 62.543 -2.154 RESID 70 (S): H 8.105 8.105 7.656 0.449 RESID 71 (L): N 123.712 123.712 123.194 0.518 RESID 71 (L): HA 4.081 4.081 4.288 -0.207 RESID 71 (L): C 176.893 176.893 178.021 -1.128 RESID 71 (L): CA 58.977 58.977 57.899 1.078 RESID 71 (L): CB 42.444 42.444 42.164 0.280 RESID 71 (L): H 8.315 8.315 7.618 0.697 RESID 72 (K): N 117.431 117.431 116.385 1.046 RESID 72 (K): HA 3.862 3.862 4.038 -0.176 RESID 72 (K): C 179.617 179.617 178.688 0.929 RESID 72 (K): CA 59.540 59.540 59.175 0.365 RESID 72 (K): CB 31.990 31.990 32.001 -0.011 RESID 72 (K): H 7.785 7.785 7.867 -0.082 RESID 73 (E): N 117.402 117.402 117.612 -0.210 RESID 73 (E): HA 4.019 4.019 4.355 -0.336 RESID 73 (E): C 178.475 178.475 177.570 0.905 RESID 73 (E): CA 58.645 58.645 57.091 1.554 RESID 73 (E): CB 29.409 29.409 29.486 -0.077 RESID 73 (E): H 7.920 7.920 7.699 0.221 RESID 74 (A): N 122.211 122.211 122.112 0.099 RESID 74 (A): HA 4.319 4.319 4.242 0.077 RESID 74 (A): C 178.839 178.839 179.172 -0.333 RESID 74 (A): CA 54.378 54.378 54.625 -0.247 RESID 74 (A): CB 17.530 17.530 18.791 -1.261 RESID 74 (A): H 8.010 8.010 7.238 0.772 RESID 75 (I): N 113.486 113.486 117.541 -4.055 RESID 75 (I): HA 3.415 3.415 3.781 -0.366 RESID 75 (I): C 177.333 177.333 178.322 -0.989 RESID 75 (I): CA 65.814 65.814 63.555 2.259 RESID 75 (I): CB 38.197 38.197 36.971 1.226 RESID 75 (I): H 7.405 7.405 7.773 -0.368 RESID 76 (T): N 105.977 105.977 110.575 -4.598 RESID 76 (T): HA 3.963 3.963 4.115 -0.152 RESID 76 (T): C 174.609 174.609 175.227 -0.618 RESID 76 (T): CA 63.773 63.773 65.052 -1.279 RESID 76 (T): CB 68.757 68.757 68.125 0.632 RESID 76 (T): H 7.217 7.217 8.098 -0.881 RESID 77 (A): N 122.534 122.534 123.402 -0.868 RESID 77 (A): HA 4.417 4.417 4.467 -0.050 RESID 77 (A): C 177.085 177.085 177.522 -0.437 RESID 77 (A): CA 51.628 51.628 51.661 -0.033 RESID 77 (A): CB 19.781 19.781 19.001 0.780 RESID 77 (A): H 7.486 7.486 7.398 0.088 RESID 78 (I): N 123.223 123.223 122.876 0.347 RESID 78 (I): HA 4.212 4.212 4.039 0.173 RESID 78 (I): C 174.939 174.939 174.091 0.848 RESID 78 (I): CA 59.798 59.798 60.047 -0.249 RESID 78 (I): CB 39.616 39.616 37.836 1.780 RESID 78 (I): H 7.428 7.428 7.194 0.234 RESID 79 (P): HA 4.438 4.438 4.380 0.058 RESID 79 (P): CA 64.085 64.085 63.091 0.994 RESID 79 (P): CB 32.309 32.309 32.243 0.065 RESID 83 (G): N 105.726 105.726 105.628 0.098 RESID 83 (G): C 175.765 175.765 176.375 -0.610 RESID 83 (G): CA 46.491 46.491 45.793 0.698 RESID 83 (G): H 7.613 7.613 8.412 -0.799 RESID 84 (R): HA 3.884 3.884 4.023 -0.139 RESID 84 (R): CA 60.321 60.321 58.798 1.522 RESID 84 (R): CB 30.827 30.827 29.678 1.149 RESID 86 (E): HA 3.984 3.984 4.289 -0.305 RESID 86 (E): C 179.163 179.163 178.981 0.182 RESID 86 (E): CA 59.196 59.196 58.804 0.392 RESID 86 (E): CB 28.928 28.928 29.070 -0.142 RESID 86 (E): H 7.965 7.965 7.714 0.251 RESID 87 (A): N 122.092 122.092 121.961 0.131 RESID 87 (A): HA 4.199 4.199 3.915 0.284 RESID 87 (A): C 178.980 178.980 179.275 -0.295 RESID 87 (A): CA 54.669 54.669 54.502 0.167 RESID 87 (A): CB 18.413 18.413 18.440 -0.027 RESID 87 (A): H 8.108 8.108 7.736 0.372 RESID 88 (K): N 118.808 118.808 119.448 -0.640 RESID 88 (K): HA 3.893 3.893 3.950 -0.057 RESID 88 (K): C 179.341 179.341 178.705 0.636 RESID 88 (K): CA 60.003 60.003 59.109 0.893 RESID 88 (K): CB 32.226 32.226 31.974 0.252 RESID 88 (K): H 8.501 8.501 7.787 0.714 RESID 89 (E): N 119.454 119.454 118.672 0.782 RESID 89 (E): HA 3.995 3.995 4.003 -0.008 RESID 89 (E): C 179.017 179.017 179.141 -0.124 RESID 89 (E): CA 58.943 58.943 58.934 0.009 RESID 89 (E): CB 28.832 28.832 29.282 -0.450 RESID 89 (E): H 7.544 7.544 7.580 -0.036 RESID 90 (M): N 119.262 119.262 118.427 0.835 RESID 90 (M): HA 3.284 3.284 3.697 -0.413 RESID 90 (M): C 177.003 177.003 178.171 -1.168 RESID 90 (M): CA 59.168 59.168 58.607 0.561 RESID 90 (M): CB 33.468 33.468 31.950 1.518 RESID 90 (M): H 7.600 7.600 7.273 0.327 RESID 91 (A): N 120.041 120.041 122.200 -2.159 RESID 91 (A): HA 3.868 3.868 3.980 -0.112 RESID 91 (A): C 179.039 179.039 179.224 -0.185 RESID 91 (A): CA 55.030 55.030 55.280 -0.250 RESID 91 (A): CB 18.084 18.084 18.088 -0.004 RESID 91 (A): H 8.212 8.212 7.975 0.237 RESID 92 (K): N 118.442 118.442 118.040 0.402 RESID 92 (K): HA 3.922 3.922 4.095 -0.173 RESID 92 (K): C 178.874 178.874 179.135 -0.261 RESID 92 (K): CA 59.121 59.121 59.157 -0.036 RESID 92 (K): CB 32.243 32.243 32.095 0.148 RESID 92 (K): H 7.819 7.819 7.532 0.287 RESID 93 (K): N 119.228 119.228 118.961 0.267 RESID 93 (K): HA 3.577 3.577 3.991 -0.414 RESID 93 (K): C 176.618 176.618 178.407 -1.789 RESID 93 (K): CA 58.126 58.126 58.411 -0.285 RESID 93 (K): CB 31.145 31.145 31.812 -0.667 RESID 93 (K): H 7.449 7.449 7.398 0.051 RESID 94 (A): N 117.825 117.825 121.295 -3.470 RESID 94 (A): HA 3.781 3.781 3.804 -0.023 RESID 94 (A): C 178.736 178.736 179.527 -0.791 RESID 94 (A): CA 54.878 54.878 55.147 -0.269 RESID 94 (A): CB 17.243 17.243 18.328 -1.085 RESID 94 (A): H 7.698 7.698 7.922 -0.224 RESID 95 (E): N 115.361 115.361 118.590 -3.229 RESID 95 (E): HA 3.909 3.909 3.969 -0.060 RESID 95 (E): C 178.984 178.984 179.111 -0.127 RESID 95 (E): CA 59.380 59.380 59.519 -0.139 RESID 95 (E): CB 29.476 29.476 29.522 -0.046 RESID 95 (E): H 7.907 7.907 7.783 0.124 RESID 96 (E): N 121.608 121.608 120.292 1.316 RESID 96 (E): HA 3.949 3.949 4.082 -0.133 RESID 96 (E): C 180.249 180.249 179.228 1.021 RESID 96 (E): CA 59.197 59.197 59.109 0.088 RESID 96 (E): CB 28.880 28.880 29.526 -0.646 RESID 96 (E): H 7.815 7.815 7.876 -0.061 RESID 97 (W): N 122.511 122.511 119.552 2.959 RESID 97 (W): HA 4.398 4.398 4.482 -0.084 RESID 97 (W): C 178.007 178.007 178.702 -0.695 RESID 97 (W): CA 57.736 57.736 59.066 -1.330 RESID 97 (W): CB 27.978 27.978 28.472 -0.494 RESID 97 (W): H 8.069 8.069 8.261 -0.192 RESID 98 (L): N 119.235 119.235 121.154 -1.919 RESID 98 (L): HA 4.083 4.083 4.084 -0.001 RESID 98 (L): C 178.599 178.599 178.858 -0.259 RESID 98 (L): CA 57.654 57.654 58.223 -0.569 RESID 98 (L): CB 41.965 41.965 41.514 0.451 RESID 98 (L): H 8.077 8.077 7.917 0.160 RESID 99 (Q): N 117.609 117.609 117.580 0.029 RESID 99 (Q): HA 4.116 4.116 4.093 0.023 RESID 99 (Q): C 177.636 177.636 177.742 -0.106 RESID 99 (Q): CA 57.720 57.720 58.438 -0.718 RESID 99 (Q): CB 28.246 28.246 28.738 -0.492 RESID 99 (Q): H 8.077 8.077 8.240 -0.163 RESID 100 (A): N 122.106 122.106 121.593 0.513 RESID 100 (A): HA 4.305 4.305 4.214 0.091 RESID 100 (A): C 179.424 179.424 179.753 -0.329 RESID 100 (A): CA 54.053 54.053 54.813 -0.760 RESID 100 (A): CB 18.553 18.553 18.797 -0.244 RESID 100 (A): H 7.944 7.944 7.717 0.227 RESID 101 (E): N 117.817 117.817 117.619 0.198 RESID 101 (E): HA 4.356 4.356 4.162 0.194 RESID 101 (E): C 177.415 177.415 179.342 -1.927 RESID 101 (E): CA 57.013 57.013 58.771 -1.758 RESID 101 (E): CB 30.399 30.399 29.841 0.558 RESID 101 (E): H 8.162 8.162 8.213 -0.051 RESID 102 (Q): N 118.194 118.194 117.399 0.795 RESID 102 (Q): HA 4.334 4.334 4.277 0.057 RESID 102 (Q): C 175.755 175.755 176.799 -1.044 RESID 102 (Q): CA 56.327 56.327 56.777 -0.450 RESID 102 (Q): CB 29.294 29.294 28.347 0.947 RESID 102 (Q): H 8.094 8.094 7.852 0.242 RESID 103 (N): N 119.032 119.032 118.268 0.764 RESID 103 (N): HA 4.790 4.790 4.552 0.238 RESID 103 (N): C 173.949 173.949 175.348 -1.399 RESID 103 (N): CA 53.029 53.029 54.775 -1.746 RESID 103 (N): CB 39.050 39.050 38.883 0.167 RESID 103 (N): H 8.149 8.149 7.906 0.243 N HA C CA CB H RESID 3 (E): -2.149 -0.015 ----- 0.155 -0.641 0.720 RESID 4 (N): ----- 0.228 -1.337 -1.234 0.423 ----- RESID 5 (I): -0.576 0.108 ----- -1.485 -0.236 -0.025 RESID 6 (A): 2.398 -0.149 ----- -0.480 0.188 -0.076 RESID 7 (K): ----- 0.013 -0.127 0.018 -0.092 ----- RESID 8 (F): 2.779 0.247 -0.720 -0.304 1.103 0.101 RESID 9 (E): ----- 0.036 ----- 0.133 0.451 ----- RESID 11 (A): 1.828 -0.051 ----- 0.898 -1.169 0.342 RESID 12 (Y): ----- -0.352 ----- 1.056 0.122 ----- RESID 13 (K): -7.313 -0.458 ----- 2.139 -1.469 -0.413 RESID 14 (K): ----- -0.037 ----- -0.014 0.057 -0.662 RESID 15 (A): ----- -0.269 3.128 1.933 -1.764 ----- RESID 16 (E): -1.032 -0.302 3.405 2.346 -0.493 -0.112 RESID 17 (E): 1.212 -0.359 ----- 2.684 -1.698 0.290 RESID 18 (L): ----- 0.247 ----- -0.010 -0.041 -0.734 RESID 19 (N): ----- -0.336 0.433 0.262 -0.297 ----- RESID 20 (Q): -3.337 -0.167 3.140 -0.013 -3.844 0.520 RESID 21 (G): 5.387 ----- ----- 1.753 ----- 0.400 RESID 23 (L): ----- 0.256 2.835 -0.664 -0.345 ----- RESID 24 (M): 7.868 -0.054 ----- ----- 0.477 0.867 RESID 25 (G): -2.140 ----- -0.251 1.241 ----- 0.040 RESID 26 (R): -3.362 -0.096 0.233 0.261 -0.056 0.588 RESID 27 (A): 0.804 -0.128 0.278 1.270 0.072 -0.581 RESID 28 (L): -2.712 -0.009 -0.546 0.391 0.301 0.372 RESID 29 (Y): -0.850 -0.360 -1.306 0.836 0.481 0.031 RESID 30 (N): -0.626 0.216 1.121 -0.217 -1.371 0.482 RESID 31 (I): 1.786 -0.308 0.440 1.148 0.367 0.002 RESID 32 (G): -0.150 ----- -0.591 1.634 ----- -0.139 RESID 33 (L): -1.135 0.021 1.166 0.377 0.068 0.292 RESID 34 (E): 1.893 -0.197 0.199 0.121 0.082 0.136 RESID 35 (K): -0.797 -0.121 0.346 -0.868 -1.197 0.284 RESID 36 (N): 2.774 -0.174 2.891 -0.082 -0.192 0.185 RESID 37 (K): 2.890 -0.058 -0.286 1.622 0.203 0.671 RESID 38 (M): -1.444 0.099 -1.006 -1.024 0.530 -0.385 RESID 39 (G): 0.909 ----- 0.219 0.691 ----- 0.474 RESID 40 (K): 0.027 0.325 0.332 -1.482 -0.268 -0.196 RESID 41 (A): -0.304 -0.017 0.173 0.703 1.033 -0.403 RESID 42 (R): -0.199 -0.011 1.148 -0.396 -0.847 0.190 RESID 43 (E): -0.371 0.182 0.541 0.009 0.882 -0.354 RESID 44 (A): -0.936 -0.146 -1.010 0.676 0.409 0.486 RESID 45 (A): -3.424 -0.094 -1.794 0.487 -0.950 0.569 RESID 46 (E): -3.038 -0.191 0.073 0.713 -0.492 -0.136 RESID 47 (Y): -1.586 -0.474 0.093 3.454 -0.855 -0.032 RESID 48 (F): -0.144 0.267 0.235 -0.355 -0.071 0.532 RESID 49 (F): -1.651 0.196 -0.611 -0.856 1.014 0.704 RESID 50 (R): -0.269 -0.169 0.677 0.588 0.498 0.042 RESID 51 (A): -1.274 -0.547 -2.245 0.111 -1.212 0.751 RESID 52 (A): -1.250 -0.247 -1.684 1.146 -1.363 0.624 RESID 53 (I): -1.995 0.096 0.768 0.644 1.167 0.011 RESID 54 (V): -0.385 -0.031 -0.189 0.453 0.601 -0.235 RESID 55 (F): 0.523 0.300 0.566 -1.570 0.368 1.459 RESID 56 (Y): -1.310 0.492 1.817 -1.788 -0.267 1.028 RESID 57 (K): 3.213 -0.172 0.381 0.221 -0.382 -0.003 RESID 58 (E): -1.975 0.049 -0.640 -1.543 -0.415 0.144 RESID 59 (H): 2.232 -0.150 -0.293 -0.591 -1.233 0.522 RESID 60 (D): -1.736 0.097 -0.708 -0.862 -0.473 0.478 RESID 61 (T): -2.902 -0.218 -0.080 -0.487 -0.680 -0.153 RESID 62 (D): 0.773 -0.098 0.359 0.128 0.433 0.246 RESID 63 (G): 1.799 ----- -0.027 0.077 ----- 0.211 RESID 64 (L): -0.392 -0.025 -0.900 0.923 0.162 0.234 RESID 65 (R): 0.153 -0.036 0.601 0.359 -0.029 0.672 RESID 66 (R): -0.059 0.009 0.793 0.945 0.339 -0.155 RESID 67 (A): 1.975 -0.141 -1.046 1.497 -0.422 0.887 RESID 68 (A): -2.746 -0.062 0.668 0.460 -0.502 0.936 RESID 69 (K): 0.574 0.042 0.220 -0.097 -0.305 -0.225 RESID 70 (S): 1.163 -0.098 -0.199 1.559 -2.154 0.449 RESID 71 (L): 0.518 -0.207 -1.128 1.078 0.280 0.697 RESID 72 (K): 1.046 -0.176 0.929 0.365 -0.011 -0.082 RESID 73 (E): -0.210 -0.336 0.905 1.554 -0.077 0.221 RESID 74 (A): 0.099 0.077 -0.333 -0.247 -1.261 0.772 RESID 75 (I): -4.055 -0.366 -0.989 2.259 1.226 -0.368 RESID 76 (T): -4.598 -0.152 -0.618 -1.279 0.632 -0.881 RESID 77 (A): -0.868 -0.050 -0.437 -0.033 0.780 0.088 RESID 78 (I): 0.347 0.173 0.848 -0.249 1.780 0.234 RESID 79 (P): ----- 0.058 ----- 0.994 0.065 ----- RESID 83 (G): 0.098 ----- -0.610 0.698 ----- -0.799 RESID 84 (R): ----- -0.139 ----- 1.522 1.149 ----- RESID 86 (E): ----- -0.305 0.182 0.392 -0.142 0.251 RESID 87 (A): 0.131 0.284 -0.295 0.167 -0.027 0.372 RESID 88 (K): -0.640 -0.057 0.636 0.893 0.252 0.714 RESID 89 (E): 0.782 -0.008 -0.124 0.009 -0.450 -0.036 RESID 90 (M): 0.835 -0.413 -1.168 0.561 1.518 0.327 RESID 91 (A): -2.159 -0.112 -0.185 -0.250 -0.004 0.237 RESID 92 (K): 0.402 -0.173 -0.261 -0.036 0.148 0.287 RESID 93 (K): 0.267 -0.414 -1.789 -0.285 -0.667 0.051 RESID 94 (A): -3.470 -0.023 -0.791 -0.269 -1.085 -0.224 RESID 95 (E): -3.229 -0.060 -0.127 -0.139 -0.046 0.124 RESID 96 (E): 1.316 -0.133 1.021 0.088 -0.646 -0.061 RESID 97 (W): 2.959 -0.084 -0.695 -1.330 -0.494 -0.192 RESID 98 (L): -1.919 -0.001 -0.259 -0.569 0.451 0.160 RESID 99 (Q): 0.029 0.023 -0.106 -0.718 -0.492 -0.163 RESID 100 (A): 0.513 0.091 -0.329 -0.760 -0.244 0.227 RESID 101 (E): 0.198 0.194 -1.927 -1.758 0.558 -0.051 RESID 102 (Q): 0.795 0.057 -1.044 -0.450 0.947 0.242 RESID 103 (N): 0.764 0.238 -1.399 -1.746 0.167 0.243 DATA CS_STAT_INFO N RMS: 2.200 ppm Count: 83 Average Difference: 0.249 +/- 2.199 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 102 Average Difference: 0.085 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 82 Average Difference: -0.027 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 95 Average Difference: -0.242 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.855 ppm Count: 90 Average Difference: 0.128 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 86 Average Difference: -0.178 +/- 0.427 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.823 -0.249 RESID 2 (D): C 176.630 176.630 175.283 1.347 RESID 2 (D): CA 55.042 55.042 53.621 1.421 RESID 2 (D): CB 40.901 40.901 42.001 -1.099 RESID 3 (E): N 121.683 121.683 123.805 -2.122 RESID 3 (E): HA 4.180 4.180 4.196 -0.016 RESID 3 (E): CA 57.896 57.896 56.885 1.011 RESID 3 (E): CB 29.407 29.407 30.248 -0.841 RESID 3 (E): H 8.889 8.889 8.609 0.280 RESID 4 (N): HA 4.445 4.445 4.419 0.026 RESID 4 (N): C 176.095 176.095 176.956 -0.861 RESID 4 (N): CA 54.645 54.645 54.720 -0.075 RESID 4 (N): CB 37.806 37.806 38.191 -0.385 RESID 5 (I): N 119.355 119.355 118.645 0.710 RESID 5 (I): HA 3.877 3.877 3.757 0.120 RESID 5 (I): CA 64.081 64.081 64.153 -0.072 RESID 5 (I): CB 37.691 37.691 37.757 -0.066 RESID 5 (I): H 8.018 8.018 8.108 -0.090 RESID 6 (A): N 123.430 123.430 120.763 2.667 RESID 6 (A): HA 4.249 4.249 4.219 0.030 RESID 6 (A): CA 54.171 54.171 54.669 -0.498 RESID 6 (A): CB 18.244 18.244 18.131 0.113 RESID 6 (A): H 8.041 8.041 7.791 0.250 RESID 7 (K): HA 4.030 4.030 4.006 0.024 RESID 7 (K): C 178.778 178.778 178.781 -0.003 RESID 7 (K): CA 58.754 58.754 59.094 -0.340 RESID 7 (K): CB 32.013 32.013 32.088 -0.075 RESID 8 (F): N 120.439 120.439 117.672 2.767 RESID 8 (F): HA 4.674 4.674 4.265 0.409 RESID 8 (F): C 177.470 177.470 178.307 -0.837 RESID 8 (F): CA 59.155 59.155 59.758 -0.603 RESID 8 (F): CB 39.276 39.276 38.323 0.953 RESID 8 (F): H 7.908 7.908 7.169 0.739 RESID 9 (E): HA 4.129 4.129 4.138 -0.009 RESID 9 (E): CA 59.112 59.112 58.991 0.121 RESID 9 (E): CB 29.794 29.794 29.329 0.465 RESID 11 (A): N 122.712 122.712 120.119 2.593 RESID 11 (A): HA 4.206 4.206 4.219 -0.013 RESID 11 (A): CA 54.170 54.170 53.453 0.717 RESID 11 (A): CB 18.261 18.261 19.125 -0.864 RESID 11 (A): H 7.945 7.945 7.503 0.442 RESID 12 (Y): HA 4.121 4.121 4.304 -0.183 RESID 12 (Y): CA 59.166 59.166 59.422 -0.257 RESID 12 (Y): CB 38.000 38.000 38.554 -0.554 RESID 13 (K): N 120.452 120.452 126.242 -5.790 RESID 13 (K): HA 4.040 4.040 4.596 -0.556 RESID 13 (K): CA 57.813 57.813 54.230 3.583 RESID 13 (K): CB 32.327 32.327 35.361 -3.034 RESID 13 (K): H 8.017 8.017 7.697 0.320 RESID 14 (K): HA 4.154 4.154 4.625 -0.471 RESID 14 (K): CA 57.675 57.675 56.690 0.985 RESID 14 (K): CB 32.196 32.196 30.589 1.607 RESID 14 (K): H 8.011 8.011 8.623 -0.612 RESID 15 (A): HA 4.272 4.272 4.284 -0.012 RESID 15 (A): C 179.056 179.056 177.359 1.697 RESID 15 (A): CA 53.971 53.971 53.734 0.237 RESID 15 (A): CB 18.684 18.684 19.447 -0.763 RESID 16 (E): N 120.136 120.136 117.762 2.374 RESID 16 (E): HA 4.215 4.215 4.137 0.078 RESID 16 (E): C 179.176 179.176 177.018 2.158 RESID 16 (E): CA 58.499 58.499 57.445 1.054 RESID 16 (E): CB 29.915 29.915 28.096 1.819 RESID 16 (E): H 8.599 8.599 8.277 0.322 RESID 17 (E): N 120.683 120.683 120.314 0.369 RESID 17 (E): HA 4.074 4.074 4.228 -0.154 RESID 17 (E): CA 58.104 58.104 57.102 1.002 RESID 17 (E): CB 29.718 29.718 30.090 -0.372 RESID 17 (E): H 8.009 8.009 8.386 -0.377 RESID 18 (L): HA 4.330 4.330 4.473 -0.143 RESID 18 (L): CA 54.498 54.498 53.503 0.995 RESID 18 (L): CB 41.969 41.969 44.562 -2.593 RESID 18 (L): H 7.614 7.614 7.306 0.308 RESID 19 (N): HA 4.409 4.409 4.674 -0.265 RESID 19 (N): C 174.609 174.609 174.702 -0.093 RESID 19 (N): CA 53.676 53.676 53.629 0.047 RESID 19 (N): CB 37.825 37.825 37.107 0.718 RESID 20 (Q): N 118.736 118.736 119.008 -0.272 RESID 20 (Q): HA 4.460 4.460 4.598 -0.138 RESID 20 (Q): C 176.659 176.659 175.737 0.922 RESID 20 (Q): CA 54.688 54.688 55.612 -0.924 RESID 20 (Q): CB 28.164 28.164 28.748 -0.584 RESID 20 (Q): H 8.340 8.340 7.820 0.520 RESID 21 (G): N 111.864 111.864 108.921 2.943 RESID 21 (G): CA 47.053 47.053 46.117 0.936 RESID 21 (G): H 8.455 8.455 8.513 -0.058 RESID 23 (L): HA 4.263 4.263 4.152 0.111 RESID 23 (L): C 179.620 179.620 176.996 2.624 RESID 23 (L): CA 56.394 56.394 55.978 0.416 RESID 23 (L): CB 41.551 41.551 42.300 -0.749 RESID 24 (M): N 120.657 120.657 114.682 5.975 RESID 24 (M): HA 4.077 4.077 4.484 -0.407 RESID 24 (M): CB 34.035 34.035 34.614 -0.579 RESID 24 (M): H 8.219 8.219 7.106 1.113 RESID 25 (G): N 106.956 106.956 108.582 -1.626 RESID 25 (G): C 175.016 175.016 175.889 -0.873 RESID 25 (G): CA 47.771 47.771 46.558 1.213 RESID 25 (G): H 8.589 8.589 8.604 -0.015 RESID 26 (R): N 119.970 119.970 123.717 -3.747 RESID 26 (R): HA 4.216 4.216 4.444 -0.228 RESID 26 (R): C 177.966 177.966 177.874 0.092 RESID 26 (R): CA 59.727 59.727 59.263 0.464 RESID 26 (R): CB 30.263 30.263 29.919 0.344 RESID 26 (R): H 8.297 8.297 8.040 0.257 RESID 27 (A): N 121.499 121.499 122.959 -1.460 RESID 27 (A): HA 4.264 4.264 4.219 0.045 RESID 27 (A): C 179.878 179.878 179.904 -0.026 RESID 27 (A): CA 55.700 55.700 55.123 0.577 RESID 27 (A): CB 18.323 18.323 18.128 0.195 RESID 27 (A): H 7.816 7.816 8.449 -0.633 RESID 28 (L): N 117.285 117.285 118.746 -1.461 RESID 28 (L): HA 4.027 4.027 4.133 -0.106 RESID 28 (L): C 178.158 178.158 179.192 -1.034 RESID 28 (L): CA 58.094 58.094 57.644 0.450 RESID 28 (L): CB 42.254 42.254 41.624 0.630 RESID 28 (L): H 8.066 8.066 8.213 -0.147 RESID 29 (Y): N 119.594 119.594 119.595 -0.001 RESID 29 (Y): HA 3.994 3.994 4.408 -0.414 RESID 29 (Y): C 176.382 176.382 177.779 -1.397 RESID 29 (Y): CA 62.667 62.667 61.603 1.064 RESID 29 (Y): CB 38.910 38.910 38.664 0.246 RESID 29 (Y): H 8.568 8.568 8.457 0.111 RESID 30 (N): N 116.978 116.978 117.746 -0.768 RESID 30 (N): HA 4.261 4.261 4.309 -0.048 RESID 30 (N): C 178.521 178.521 177.638 0.883 RESID 30 (N): CA 55.924 55.924 56.377 -0.453 RESID 30 (N): CB 36.463 36.463 38.626 -2.163 RESID 30 (N): H 8.290 8.290 8.061 0.229 RESID 31 (I): N 122.107 122.107 119.724 2.383 RESID 31 (I): HA 3.357 3.357 3.702 -0.345 RESID 31 (I): C 178.007 178.007 177.477 0.530 RESID 31 (I): CA 66.197 66.197 65.124 1.073 RESID 31 (I): CB 37.686 37.686 37.446 0.240 RESID 31 (I): H 8.006 8.006 8.215 -0.209 RESID 32 (G): N 107.810 107.810 107.908 -0.098 RESID 32 (G): C 175.187 175.187 175.718 -0.531 RESID 32 (G): CA 48.520 48.520 46.782 1.738 RESID 32 (G): H 7.880 7.880 7.743 0.137 RESID 33 (L): N 120.587 120.587 121.438 -0.851 RESID 33 (L): HA 4.056 4.056 4.033 0.023 RESID 33 (L): C 180.635 180.635 179.363 1.272 RESID 33 (L): CA 58.151 58.151 57.640 0.511 RESID 33 (L): CB 41.677 41.677 41.602 0.075 RESID 33 (L): H 8.117 8.117 7.675 0.442 RESID 34 (E): N 120.332 120.332 118.478 1.854 RESID 34 (E): HA 3.973 3.973 4.156 -0.183 RESID 34 (E): C 179.479 179.479 179.212 0.267 RESID 34 (E): CA 58.862 58.862 58.678 0.184 RESID 34 (E): CB 29.151 29.151 28.954 0.197 RESID 34 (E): H 7.763 7.763 7.570 0.193 RESID 35 (K): N 118.642 118.642 119.558 -0.916 RESID 35 (K): HA 3.913 3.913 4.006 -0.093 RESID 35 (K): C 179.149 179.149 178.619 0.530 RESID 35 (K): CA 57.842 57.842 58.554 -0.712 RESID 35 (K): CB 30.714 30.714 31.815 -1.101 RESID 35 (K): H 8.573 8.573 8.099 0.474 RESID 36 (N): N 119.047 119.047 117.630 1.417 RESID 36 (N): HA 4.308 4.308 4.476 -0.168 RESID 36 (N): C 179.782 179.782 177.380 2.402 RESID 36 (N): CA 55.659 55.659 55.687 -0.028 RESID 36 (N): CB 38.192 38.192 38.531 -0.339 RESID 36 (N): H 8.348 8.348 8.079 0.269 RESID 37 (K): N 121.477 121.477 119.787 1.690 RESID 37 (K): HA 4.084 4.084 4.097 -0.013 RESID 37 (K): C 177.938 177.938 178.207 -0.269 RESID 37 (K): CA 59.290 59.290 58.958 0.332 RESID 37 (K): CB 32.209 32.209 32.392 -0.182 RESID 37 (K): H 7.956 7.956 7.701 0.255 RESID 38 (M): N 114.976 114.976 114.768 0.208 RESID 38 (M): HA 4.519 4.519 4.406 0.113 RESID 38 (M): C 175.847 175.847 176.179 -0.332 RESID 38 (M): CA 55.264 55.264 55.746 -0.482 RESID 38 (M): CB 33.388 33.388 33.405 -0.017 RESID 38 (M): H 7.394 7.394 7.495 -0.101 RESID 39 (G): N 107.575 107.575 105.680 1.895 RESID 39 (G): C 174.994 174.994 175.035 -0.041 RESID 39 (G): CA 45.751 45.751 45.184 0.568 RESID 39 (G): H 7.906 7.906 7.554 0.352 RESID 40 (K): N 122.563 122.563 121.581 0.982 RESID 40 (K): HA 4.736 4.736 4.406 0.330 RESID 40 (K): C 175.847 175.847 175.636 0.211 RESID 40 (K): CA 53.380 53.380 54.376 -0.996 RESID 40 (K): CB 30.422 30.422 29.907 0.515 RESID 40 (K): H 7.958 7.958 8.133 -0.175 RESID 41 (A): N 123.662 123.662 126.150 -2.488 RESID 41 (A): HA 4.135 4.135 4.109 0.026 RESID 41 (A): C 178.736 178.736 178.802 -0.066 RESID 41 (A): CA 55.729 55.729 55.292 0.437 RESID 41 (A): CB 19.966 19.966 19.014 0.952 RESID 41 (A): H 7.487 7.487 7.842 -0.355 RESID 42 (R): N 118.612 118.612 118.903 -0.291 RESID 42 (R): HA 4.000 4.000 4.095 -0.095 RESID 42 (R): C 178.901 178.901 178.058 0.843 RESID 42 (R): CA 58.797 58.797 58.791 0.006 RESID 42 (R): CB 28.874 28.874 29.303 -0.429 RESID 42 (R): H 8.864 8.864 8.570 0.294 RESID 43 (E): N 120.194 120.194 118.832 1.362 RESID 43 (E): HA 4.123 4.123 4.104 0.019 RESID 43 (E): C 178.901 178.901 178.828 0.073 RESID 43 (E): CA 59.438 59.438 59.852 -0.414 RESID 43 (E): CB 29.934 29.934 29.386 0.548 RESID 43 (E): H 8.062 8.062 8.691 -0.629 RESID 44 (A): N 121.369 121.369 122.516 -1.147 RESID 44 (A): HA 3.573 3.573 3.558 0.015 RESID 44 (A): C 177.911 177.911 179.063 -1.152 RESID 44 (A): CA 55.762 55.762 55.083 0.679 RESID 44 (A): CB 18.548 18.548 18.124 0.424 RESID 44 (A): H 8.627 8.627 7.938 0.689 RESID 45 (A): N 117.108 117.108 120.620 -3.512 RESID 45 (A): HA 4.085 4.085 4.174 -0.089 RESID 45 (A): C 178.078 178.078 180.064 -1.986 RESID 45 (A): CA 55.576 55.576 55.158 0.418 RESID 45 (A): CB 17.440 17.440 18.386 -0.946 RESID 45 (A): H 8.310 8.310 7.977 0.333 RESID 46 (E): N 115.941 115.941 119.115 -3.174 RESID 46 (E): HA 3.919 3.919 4.195 -0.276 RESID 46 (E): C 179.341 179.341 179.324 0.017 RESID 46 (E): CA 59.757 59.757 59.133 0.624 RESID 46 (E): CB 29.137 29.137 29.857 -0.720 RESID 46 (E): H 7.451 7.451 7.743 -0.292 RESID 47 (Y): N 117.925 117.925 119.839 -1.914 RESID 47 (Y): HA 3.845 3.845 4.190 -0.345 RESID 47 (Y): C 178.544 178.544 178.502 0.042 RESID 47 (Y): CA 64.664 64.664 61.748 2.916 RESID 47 (Y): CB 37.314 37.314 38.265 -0.951 RESID 47 (Y): H 7.746 7.746 8.324 -0.578 RESID 48 (F): N 118.758 118.758 118.504 0.254 RESID 48 (F): HA 4.748 4.748 4.488 0.260 RESID 48 (F): C 178.227 178.227 177.932 0.295 RESID 48 (F): CA 59.553 59.553 59.764 -0.211 RESID 48 (F): CB 38.149 38.149 38.418 -0.269 RESID 48 (F): H 9.054 9.054 8.366 0.688 RESID 49 (F): N 120.234 120.234 122.109 -1.875 RESID 49 (F): HA 4.498 4.498 4.352 0.146 RESID 49 (F): C 176.645 176.645 177.326 -0.681 RESID 49 (F): CA 61.221 61.221 61.137 0.084 RESID 49 (F): CB 40.289 40.289 39.165 1.124 RESID 49 (F): H 8.981 8.981 8.303 0.678 RESID 50 (R): N 117.925 117.925 118.363 -0.438 RESID 50 (R): HA 3.780 3.780 3.723 0.057 RESID 50 (R): C 179.369 179.369 178.489 0.880 RESID 50 (R): CA 59.829 59.829 59.471 0.358 RESID 50 (R): CB 30.523 30.523 29.808 0.715 RESID 50 (R): H 8.450 8.450 8.579 -0.129 RESID 51 (A): N 120.897 120.897 121.960 -1.063 RESID 51 (A): HA 3.716 3.716 4.008 -0.292 RESID 51 (A): C 177.085 177.085 179.199 -2.114 RESID 51 (A): CA 55.098 55.098 55.038 0.060 RESID 51 (A): CB 17.266 17.266 18.436 -1.170 RESID 51 (A): H 8.697 8.697 7.685 1.012 RESID 52 (A): N 120.007 120.007 120.924 -0.917 RESID 52 (A): HA 4.069 4.069 4.359 -0.289 RESID 52 (A): C 178.067 178.067 179.829 -1.762 RESID 52 (A): CA 56.108 56.108 55.079 1.029 RESID 52 (A): CB 17.253 17.253 18.765 -1.512 RESID 52 (A): H 8.483 8.483 7.990 0.493 RESID 53 (I): N 116.864 116.864 118.984 -2.120 RESID 53 (I): HA 3.183 3.183 3.077 0.106 RESID 53 (I): C 178.323 178.323 177.637 0.686 RESID 53 (I): CA 65.765 65.765 65.199 0.566 RESID 53 (I): CB 38.476 38.476 37.644 0.832 RESID 53 (I): H 8.033 8.033 7.860 0.173 RESID 54 (V): N 119.604 119.604 120.217 -0.613 RESID 54 (V): HA 3.491 3.491 3.572 -0.081 RESID 54 (V): C 178.200 178.200 178.071 0.129 RESID 54 (V): CA 66.376 66.376 66.669 -0.293 RESID 54 (V): CB 31.408 31.408 31.272 0.136 RESID 54 (V): H 7.126 7.126 7.494 -0.368 RESID 55 (F): N 118.386 118.386 118.979 -0.593 RESID 55 (F): HA 4.536 4.536 4.112 0.424 RESID 55 (F): C 178.571 178.571 177.593 0.978 RESID 55 (F): CA 59.487 59.487 61.747 -2.260 RESID 55 (F): CB 38.157 38.157 38.112 0.045 RESID 55 (F): H 9.061 9.061 8.316 0.745 RESID 56 (Y): N 119.488 119.488 120.271 -0.783 RESID 56 (Y): HA 4.351 4.351 3.903 0.448 RESID 56 (Y): C 178.871 178.871 177.177 1.694 RESID 56 (Y): CA 59.494 59.494 60.901 -1.407 RESID 56 (Y): CB 37.803 37.803 37.995 -0.192 RESID 56 (Y): H 8.975 8.975 7.896 1.079 RESID 57 (K): N 121.083 121.083 118.657 2.426 RESID 57 (K): HA 3.463 3.463 3.724 -0.261 RESID 57 (K): C 178.103 178.103 178.468 -0.365 RESID 57 (K): CA 58.845 58.845 58.426 0.419 RESID 57 (K): CB 31.725 31.725 31.991 -0.266 RESID 57 (K): H 7.753 7.753 7.815 -0.062 RESID 58 (E): N 114.098 114.098 115.551 -1.453 RESID 58 (E): HA 4.157 4.157 4.290 -0.133 RESID 58 (E): C 175.655 175.655 176.484 -0.829 RESID 58 (E): CA 55.134 55.134 56.017 -0.882 RESID 58 (E): CB 29.640 29.640 30.252 -0.612 RESID 58 (E): H 7.849 7.849 7.820 0.029 RESID 59 (H): N 115.781 115.781 114.336 1.445 RESID 59 (H): HA 4.210 4.210 4.355 -0.145 RESID 59 (H): C 173.784 173.784 174.041 -0.257 RESID 59 (H): CA 56.411 56.411 56.991 -0.580 RESID 59 (H): CB 25.838 25.838 27.118 -1.280 RESID 59 (H): H 7.659 7.659 7.427 0.232 RESID 60 (D): N 118.780 118.780 120.276 -1.496 RESID 60 (D): HA 4.859 4.859 4.732 0.127 RESID 60 (D): C 175.847 175.847 176.804 -0.957 RESID 60 (D): CA 51.803 51.803 53.297 -1.494 RESID 60 (D): CB 40.131 40.131 40.864 -0.733 RESID 60 (D): H 8.660 8.660 8.304 0.356 RESID 61 (T): N 118.884 118.884 120.953 -2.069 RESID 61 (T): HA 3.763 3.763 4.109 -0.346 RESID 61 (T): C 175.886 175.886 175.725 0.161 RESID 61 (T): CA 66.159 66.159 66.254 -0.095 RESID 61 (T): CB 68.168 68.168 68.800 -0.632 RESID 61 (T): H 7.955 7.955 8.055 -0.100 RESID 62 (D): N 121.668 121.668 122.407 -0.739 RESID 62 (D): HA 4.262 4.262 4.344 -0.082 RESID 62 (D): C 178.461 178.461 178.013 0.448 RESID 62 (D): CA 57.449 57.449 57.184 0.265 RESID 62 (D): CB 40.935 40.935 40.368 0.567 RESID 62 (D): H 8.298 8.298 8.130 0.169 RESID 63 (G): N 109.003 109.003 107.613 1.390 RESID 63 (G): C 175.517 175.517 175.539 -0.022 RESID 63 (G): CA 46.059 46.059 45.983 0.076 RESID 63 (G): H 8.018 8.018 7.839 0.179 RESID 64 (L): N 122.504 122.504 122.369 0.135 RESID 64 (L): HA 4.082 4.082 4.085 -0.003 RESID 64 (L): C 177.333 177.333 178.312 -0.979 RESID 64 (L): CA 58.493 58.493 57.277 1.216 RESID 64 (L): CB 42.107 42.107 41.851 0.256 RESID 64 (L): H 8.073 8.073 7.336 0.737 RESID 65 (R): N 118.626 118.626 118.749 -0.123 RESID 65 (R): HA 3.892 3.892 3.883 0.009 RESID 65 (R): C 179.045 179.045 178.520 0.525 RESID 65 (R): CA 59.855 59.855 59.796 0.059 RESID 65 (R): CB 29.935 29.935 30.031 -0.096 RESID 65 (R): H 8.491 8.491 7.897 0.594 RESID 66 (R): N 119.009 119.009 118.944 0.065 RESID 66 (R): HA 3.967 3.967 4.096 -0.129 RESID 66 (R): C 178.943 178.943 178.271 0.672 RESID 66 (R): CA 59.213 59.213 58.719 0.494 RESID 66 (R): CB 29.551 29.551 30.162 -0.611 RESID 66 (R): H 7.601 7.601 7.508 0.093 RESID 67 (A): N 122.174 122.174 121.359 0.815 RESID 67 (A): HA 4.177 4.177 4.260 -0.083 RESID 67 (A): C 178.654 178.654 179.316 -0.662 RESID 67 (A): CA 56.094 56.094 54.800 1.294 RESID 67 (A): CB 17.879 17.879 18.143 -0.264 RESID 67 (A): H 8.681 8.681 7.993 0.688 RESID 68 (A): N 119.208 119.208 121.361 -2.153 RESID 68 (A): HA 3.951 3.951 4.002 -0.051 RESID 68 (A): C 179.562 179.562 179.146 0.416 RESID 68 (A): CA 55.565 55.565 55.142 0.423 RESID 68 (A): CB 17.841 17.841 18.272 -0.431 RESID 68 (A): H 9.060 9.060 7.806 1.254 RESID 69 (K): N 119.434 119.434 118.487 0.947 RESID 69 (K): HA 3.990 3.990 4.054 -0.064 RESID 69 (K): C 178.929 178.929 178.745 0.184 RESID 69 (K): CA 59.535 59.535 59.141 0.394 RESID 69 (K): CB 32.110 32.110 32.569 -0.459 RESID 69 (K): H 7.997 7.997 7.482 0.515 RESID 70 (S): N 116.406 116.406 116.080 0.326 RESID 70 (S): HA 3.908 3.908 4.273 -0.365 RESID 70 (S): C 175.957 175.957 176.737 -0.780 RESID 70 (S): CA 62.776 62.776 61.333 1.444 RESID 70 (S): CB 60.389 60.389 62.158 -1.769 RESID 70 (S): H 8.105 8.105 7.973 0.132 RESID 71 (L): N 123.712 123.712 122.122 1.590 RESID 71 (L): HA 4.081 4.081 4.273 -0.192 RESID 71 (L): C 176.893 176.893 178.066 -1.173 RESID 71 (L): CA 58.977 58.977 58.817 0.160 RESID 71 (L): CB 42.444 42.444 41.962 0.483 RESID 71 (L): H 8.315 8.315 7.989 0.326 RESID 72 (K): N 117.431 117.431 117.121 0.310 RESID 72 (K): HA 3.862 3.862 4.014 -0.152 RESID 72 (K): C 179.617 179.617 178.971 0.646 RESID 72 (K): CA 59.540 59.540 59.149 0.391 RESID 72 (K): CB 31.990 31.990 31.761 0.229 RESID 72 (K): H 7.785 7.785 7.720 0.065 RESID 73 (E): N 117.402 117.402 120.617 -3.215 RESID 73 (E): HA 4.019 4.019 4.151 -0.132 RESID 73 (E): C 178.475 178.475 178.934 -0.459 RESID 73 (E): CA 58.645 58.645 58.869 -0.224 RESID 73 (E): CB 29.409 29.409 29.521 -0.112 RESID 73 (E): H 7.920 7.920 7.903 0.017 RESID 74 (A): N 122.211 122.211 122.435 -0.224 RESID 74 (A): HA 4.319 4.319 4.215 0.104 RESID 74 (A): C 178.839 178.839 179.578 -0.739 RESID 74 (A): CA 54.378 54.378 54.908 -0.530 RESID 74 (A): CB 17.530 17.530 18.664 -1.134 RESID 74 (A): H 8.010 8.010 7.828 0.182 RESID 75 (I): N 113.486 113.486 118.308 -4.822 RESID 75 (I): HA 3.415 3.415 3.646 -0.231 RESID 75 (I): C 177.333 177.333 177.736 -0.403 RESID 75 (I): CA 65.814 65.814 65.014 0.800 RESID 75 (I): CB 38.197 38.197 38.059 0.138 RESID 75 (I): H 7.405 7.405 7.791 -0.386 RESID 76 (T): N 105.977 105.977 111.592 -5.615 RESID 76 (T): HA 3.963 3.963 4.036 -0.073 RESID 76 (T): C 174.609 174.609 176.387 -1.778 RESID 76 (T): CA 63.773 63.773 65.391 -1.618 RESID 76 (T): CB 68.757 68.757 68.711 0.046 RESID 76 (T): H 7.217 7.217 7.955 -0.738 RESID 77 (A): N 122.534 122.534 124.058 -1.524 RESID 77 (A): HA 4.417 4.417 4.426 -0.009 RESID 77 (A): C 177.085 177.085 177.709 -0.624 RESID 77 (A): CA 51.628 51.628 51.943 -0.315 RESID 77 (A): CB 19.781 19.781 19.034 0.747 RESID 77 (A): H 7.486 7.486 7.271 0.215 RESID 78 (I): N 123.223 123.223 122.726 0.497 RESID 78 (I): HA 4.212 4.212 4.067 0.145 RESID 78 (I): C 174.939 174.939 174.126 0.813 RESID 78 (I): CA 59.798 59.798 59.746 0.052 RESID 78 (I): CB 39.616 39.616 37.828 1.788 RESID 78 (I): H 7.428 7.428 7.216 0.212 RESID 79 (P): HA 4.438 4.438 4.424 0.014 RESID 79 (P): CA 64.085 64.085 62.667 1.418 RESID 79 (P): CB 32.309 32.309 32.379 -0.070 RESID 83 (G): N 105.726 105.726 112.318 -6.592 RESID 83 (G): C 175.765 175.765 174.070 1.695 RESID 83 (G): CA 46.491 46.491 45.090 1.401 RESID 83 (G): H 7.613 7.613 8.182 -0.569 RESID 84 (R): HA 3.884 3.884 4.516 -0.632 RESID 84 (R): CA 60.321 60.321 54.696 5.625 RESID 84 (R): CB 30.827 30.827 30.015 0.812 RESID 86 (E): HA 3.984 3.984 4.345 -0.361 RESID 86 (E): C 179.163 179.163 176.104 3.059 RESID 86 (E): CA 59.196 59.196 57.240 1.956 RESID 86 (E): CB 28.928 28.928 30.249 -1.321 RESID 86 (E): H 7.965 7.965 8.108 -0.143 RESID 87 (A): N 122.092 122.092 123.115 -1.023 RESID 87 (A): HA 4.199 4.199 4.187 0.012 RESID 87 (A): C 178.980 178.980 178.932 0.048 RESID 87 (A): CA 54.669 54.669 54.254 0.415 RESID 87 (A): CB 18.413 18.413 18.919 -0.506 RESID 87 (A): H 8.108 8.108 7.816 0.292 RESID 88 (K): N 118.808 118.808 118.568 0.240 RESID 88 (K): HA 3.893 3.893 3.937 -0.044 RESID 88 (K): C 179.341 179.341 178.263 1.078 RESID 88 (K): CA 60.003 60.003 59.867 0.136 RESID 88 (K): CB 32.226 32.226 32.383 -0.157 RESID 88 (K): H 8.501 8.501 7.878 0.623 RESID 89 (E): N 119.454 119.454 116.480 2.974 RESID 89 (E): HA 3.995 3.995 4.007 -0.012 RESID 89 (E): C 179.017 179.017 178.283 0.734 RESID 89 (E): CA 58.943 58.943 58.657 0.286 RESID 89 (E): CB 28.832 28.832 28.418 0.414 RESID 89 (E): H 7.544 7.544 8.470 -0.926 RESID 90 (M): N 119.262 119.262 118.370 0.892 RESID 90 (M): HA 3.284 3.284 3.699 -0.415 RESID 90 (M): C 177.003 177.003 177.919 -0.916 RESID 90 (M): CA 59.168 59.168 58.237 0.931 RESID 90 (M): CB 33.468 33.468 31.270 2.198 RESID 90 (M): H 7.600 7.600 7.184 0.416 RESID 91 (A): N 120.041 120.041 121.647 -1.606 RESID 91 (A): HA 3.868 3.868 3.979 -0.111 RESID 91 (A): C 179.039 179.039 179.028 0.011 RESID 91 (A): CA 55.030 55.030 55.233 -0.202 RESID 91 (A): CB 18.084 18.084 17.980 0.104 RESID 91 (A): H 8.212 8.212 7.572 0.640 RESID 92 (K): N 118.442 118.442 118.666 -0.224 RESID 92 (K): HA 3.922 3.922 4.084 -0.162 RESID 92 (K): C 178.874 178.874 178.712 0.162 RESID 92 (K): CA 59.121 59.121 59.125 -0.004 RESID 92 (K): CB 32.243 32.243 32.222 0.021 RESID 92 (K): H 7.819 7.819 7.443 0.376 RESID 93 (K): N 119.228 119.228 118.202 1.026 RESID 93 (K): HA 3.577 3.577 3.613 -0.036 RESID 93 (K): C 176.618 176.618 178.179 -1.561 RESID 93 (K): CA 58.126 58.126 58.511 -0.385 RESID 93 (K): CB 31.145 31.145 31.724 -0.579 RESID 93 (K): H 7.449 7.449 7.433 0.016 RESID 94 (A): N 117.825 117.825 120.812 -2.987 RESID 94 (A): HA 3.781 3.781 3.910 -0.129 RESID 94 (A): C 178.736 178.736 179.597 -0.861 RESID 94 (A): CA 54.878 54.878 54.957 -0.079 RESID 94 (A): CB 17.243 17.243 18.416 -1.173 RESID 94 (A): H 7.698 7.698 7.726 -0.028 RESID 95 (E): N 115.361 115.361 117.835 -2.474 RESID 95 (E): HA 3.909 3.909 3.936 -0.027 RESID 95 (E): C 178.984 178.984 178.965 0.019 RESID 95 (E): CA 59.380 59.380 59.159 0.221 RESID 95 (E): CB 29.476 29.476 29.426 0.050 RESID 95 (E): H 7.907 7.907 7.655 0.252 RESID 96 (E): N 121.608 121.608 120.037 1.571 RESID 96 (E): HA 3.949 3.949 3.991 -0.042 RESID 96 (E): C 180.249 180.249 179.112 1.137 RESID 96 (E): CA 59.197 59.197 59.219 -0.022 RESID 96 (E): CB 28.880 28.880 28.907 -0.027 RESID 96 (E): H 7.815 7.815 7.870 -0.055 RESID 97 (W): N 122.511 122.511 118.807 3.704 RESID 97 (W): HA 4.398 4.398 4.303 0.095 RESID 97 (W): C 178.007 178.007 178.678 -0.671 RESID 97 (W): CA 57.736 57.736 58.554 -0.818 RESID 97 (W): CB 27.978 27.978 28.087 -0.109 RESID 97 (W): H 8.069 8.069 7.598 0.471 RESID 98 (L): N 119.235 119.235 121.133 -1.898 RESID 98 (L): HA 4.083 4.083 4.045 0.038 RESID 98 (L): C 178.599 178.599 178.986 -0.387 RESID 98 (L): CA 57.654 57.654 58.300 -0.646 RESID 98 (L): CB 41.965 41.965 41.690 0.275 RESID 98 (L): H 8.077 8.077 7.618 0.459 RESID 99 (Q): N 117.609 117.609 117.574 0.035 RESID 99 (Q): HA 4.116 4.116 4.072 0.044 RESID 99 (Q): C 177.636 177.636 177.779 -0.143 RESID 99 (Q): CA 57.720 57.720 57.986 -0.266 RESID 99 (Q): CB 28.246 28.246 28.150 0.096 RESID 99 (Q): H 8.077 8.077 8.187 -0.110 RESID 100 (A): N 122.106 122.106 120.987 1.119 RESID 100 (A): HA 4.305 4.305 4.191 0.114 RESID 100 (A): C 179.424 179.424 180.133 -0.709 RESID 100 (A): CA 54.053 54.053 54.607 -0.554 RESID 100 (A): CB 18.553 18.553 18.646 -0.093 RESID 100 (A): H 7.944 7.944 7.638 0.306 RESID 101 (E): N 117.817 117.817 118.219 -0.402 RESID 101 (E): HA 4.356 4.356 4.342 0.014 RESID 101 (E): C 177.415 177.415 178.289 -0.874 RESID 101 (E): CA 57.013 57.013 58.078 -1.065 RESID 101 (E): CB 30.399 30.399 29.935 0.464 RESID 101 (E): H 8.162 8.162 7.881 0.281 RESID 102 (Q): N 118.194 118.194 117.586 0.608 RESID 102 (Q): HA 4.334 4.334 4.442 -0.108 RESID 102 (Q): C 175.755 175.755 174.784 0.971 RESID 102 (Q): CA 56.327 56.327 54.672 1.655 RESID 102 (Q): CB 29.294 29.294 28.147 1.147 RESID 102 (Q): H 8.094 8.094 7.841 0.253 RESID 103 (N): N 119.032 119.032 119.551 -0.519 RESID 103 (N): HA 4.790 4.790 4.527 0.263 RESID 103 (N): C 173.949 173.949 174.332 -0.383 RESID 103 (N): CA 53.029 53.029 53.883 -0.854 RESID 103 (N): CB 39.050 39.050 38.349 0.701 RESID 103 (N): H 8.149 8.149 7.747 0.402 N HA C CA CB H RESID 3 (E): -2.122 -0.016 ----- 1.011 -0.841 0.280 RESID 4 (N): ----- 0.026 -0.861 -0.075 -0.385 ----- RESID 5 (I): 0.710 0.120 ----- -0.072 -0.066 -0.090 RESID 6 (A): 2.667 0.030 ----- -0.498 0.113 0.250 RESID 7 (K): ----- 0.024 -0.003 -0.340 -0.075 ----- RESID 8 (F): 2.767 0.409 -0.837 -0.603 0.953 0.739 RESID 9 (E): ----- -0.009 ----- 0.121 0.465 ----- RESID 11 (A): 2.593 -0.013 ----- 0.717 -0.864 0.442 RESID 12 (Y): ----- -0.183 ----- -0.257 -0.554 ----- RESID 13 (K): -5.790 -0.556 ----- 3.583 -3.034 0.320 RESID 14 (K): ----- -0.471 ----- 0.985 1.607 -0.612 RESID 15 (A): ----- -0.012 1.697 0.237 -0.763 ----- RESID 16 (E): 2.374 0.078 2.158 1.054 1.819 0.322 RESID 17 (E): 0.369 -0.154 ----- 1.002 -0.372 -0.377 RESID 18 (L): ----- -0.143 ----- 0.995 -2.593 0.308 RESID 19 (N): ----- -0.265 -0.093 0.047 0.718 ----- RESID 20 (Q): -0.272 -0.138 0.922 -0.924 -0.584 0.520 RESID 21 (G): 2.943 ----- ----- 0.936 ----- -0.058 RESID 23 (L): ----- 0.111 2.624 0.416 -0.749 ----- RESID 24 (M): 5.975 -0.407 ----- ----- -0.579 1.113 RESID 25 (G): -1.626 ----- -0.873 1.213 ----- -0.015 RESID 26 (R): -3.747 -0.228 0.092 0.464 0.344 0.257 RESID 27 (A): -1.460 0.045 -0.026 0.577 0.195 -0.633 RESID 28 (L): -1.461 -0.106 -1.034 0.450 0.630 -0.147 RESID 29 (Y): -0.001 -0.414 -1.397 1.064 0.246 0.111 RESID 30 (N): -0.768 -0.048 0.883 -0.453 -2.163 0.229 RESID 31 (I): 2.383 -0.345 0.530 1.073 0.240 -0.209 RESID 32 (G): -0.098 ----- -0.531 1.738 ----- 0.137 RESID 33 (L): -0.851 0.023 1.272 0.511 0.075 0.442 RESID 34 (E): 1.854 -0.183 0.267 0.184 0.197 0.193 RESID 35 (K): -0.916 -0.093 0.530 -0.712 -1.101 0.474 RESID 36 (N): 1.417 -0.168 2.402 -0.028 -0.339 0.269 RESID 37 (K): 1.690 -0.013 -0.269 0.332 -0.182 0.255 RESID 38 (M): 0.208 0.113 -0.332 -0.482 -0.017 -0.101 RESID 39 (G): 1.895 ----- -0.041 0.568 ----- 0.352 RESID 40 (K): 0.982 0.330 0.211 -0.996 0.515 -0.175 RESID 41 (A): -2.488 0.026 -0.066 0.437 0.952 -0.355 RESID 42 (R): -0.291 -0.095 0.843 0.006 -0.429 0.294 RESID 43 (E): 1.362 0.019 0.073 -0.414 0.548 -0.629 RESID 44 (A): -1.147 0.015 -1.152 0.679 0.424 0.689 RESID 45 (A): -3.512 -0.089 -1.986 0.418 -0.946 0.333 RESID 46 (E): -3.174 -0.276 0.017 0.624 -0.720 -0.292 RESID 47 (Y): -1.914 -0.345 0.042 2.916 -0.951 -0.578 RESID 48 (F): 0.254 0.260 0.295 -0.211 -0.269 0.688 RESID 49 (F): -1.875 0.146 -0.681 0.084 1.124 0.678 RESID 50 (R): -0.438 0.057 0.880 0.358 0.715 -0.129 RESID 51 (A): -1.063 -0.292 -2.114 0.060 -1.170 1.012 RESID 52 (A): -0.917 -0.289 -1.762 1.029 -1.512 0.493 RESID 53 (I): -2.120 0.106 0.686 0.566 0.832 0.173 RESID 54 (V): -0.613 -0.081 0.129 -0.293 0.136 -0.368 RESID 55 (F): -0.593 0.424 0.978 -2.260 0.045 0.745 RESID 56 (Y): -0.783 0.448 1.694 -1.407 -0.192 1.079 RESID 57 (K): 2.426 -0.261 -0.365 0.419 -0.266 -0.062 RESID 58 (E): -1.453 -0.133 -0.829 -0.882 -0.612 0.029 RESID 59 (H): 1.445 -0.145 -0.257 -0.580 -1.280 0.232 RESID 60 (D): -1.496 0.127 -0.957 -1.494 -0.733 0.356 RESID 61 (T): -2.069 -0.346 0.161 -0.095 -0.632 -0.100 RESID 62 (D): -0.739 -0.082 0.448 0.265 0.567 0.169 RESID 63 (G): 1.390 ----- -0.022 0.076 ----- 0.179 RESID 64 (L): 0.135 -0.003 -0.979 1.216 0.256 0.737 RESID 65 (R): -0.123 0.009 0.525 0.059 -0.096 0.594 RESID 66 (R): 0.065 -0.129 0.672 0.494 -0.611 0.093 RESID 67 (A): 0.815 -0.083 -0.662 1.294 -0.264 0.688 RESID 68 (A): -2.153 -0.051 0.416 0.423 -0.431 1.254 RESID 69 (K): 0.947 -0.064 0.184 0.394 -0.459 0.515 RESID 70 (S): 0.326 -0.365 -0.780 1.444 -1.769 0.132 RESID 71 (L): 1.590 -0.192 -1.173 0.160 0.483 0.326 RESID 72 (K): 0.310 -0.152 0.646 0.391 0.229 0.065 RESID 73 (E): -3.215 -0.132 -0.459 -0.224 -0.112 0.017 RESID 74 (A): -0.224 0.104 -0.739 -0.530 -1.134 0.182 RESID 75 (I): -4.822 -0.231 -0.403 0.800 0.138 -0.386 RESID 76 (T): -5.615 -0.073 -1.778 -1.618 0.046 -0.738 RESID 77 (A): -1.524 -0.009 -0.624 -0.315 0.747 0.215 RESID 78 (I): 0.497 0.145 0.813 0.052 1.788 0.212 RESID 79 (P): ----- 0.014 ----- 1.418 -0.070 ----- RESID 83 (G): -6.592 ----- 1.695 1.401 ----- -0.569 RESID 84 (R): ----- -0.632 ----- 5.625 0.812 ----- RESID 86 (E): ----- -0.361 3.059 1.956 -1.321 -0.143 RESID 87 (A): -1.023 0.012 0.048 0.415 -0.506 0.292 RESID 88 (K): 0.240 -0.044 1.078 0.136 -0.157 0.623 RESID 89 (E): 2.974 -0.012 0.734 0.286 0.414 -0.926 RESID 90 (M): 0.892 -0.415 -0.916 0.931 2.198 0.416 RESID 91 (A): -1.606 -0.111 0.011 -0.202 0.104 0.640 RESID 92 (K): -0.224 -0.162 0.162 -0.004 0.021 0.376 RESID 93 (K): 1.026 -0.036 -1.561 -0.385 -0.579 0.016 RESID 94 (A): -2.987 -0.129 -0.861 -0.079 -1.173 -0.028 RESID 95 (E): -2.474 -0.027 0.019 0.221 0.050 0.252 RESID 96 (E): 1.571 -0.042 1.137 -0.022 -0.027 -0.055 RESID 97 (W): 3.704 0.095 -0.671 -0.818 -0.109 0.471 RESID 98 (L): -1.898 0.038 -0.387 -0.646 0.275 0.459 RESID 99 (Q): 0.035 0.044 -0.143 -0.266 0.096 -0.110 RESID 100 (A): 1.119 0.114 -0.709 -0.554 -0.093 0.306 RESID 101 (E): -0.402 0.014 -0.874 -1.065 0.464 0.281 RESID 102 (Q): 0.608 -0.108 0.971 1.655 1.147 0.253 RESID 103 (N): -0.519 0.263 -0.383 -0.854 0.701 0.402 DATA CS_STAT_INFO N RMS: 2.166 ppm Count: 83 Average Difference: 0.321 +/- 2.156 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 102 Average Difference: 0.078 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 82 Average Difference: -0.034 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 95 Average Difference: -0.303 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 0.882 ppm Count: 90 Average Difference: 0.128 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 86 Average Difference: -0.187 +/- 0.420 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.692 -0.118 RESID 2 (D): C 176.630 176.630 177.188 -0.558 RESID 2 (D): CA 55.042 55.042 54.983 0.060 RESID 2 (D): CB 40.901 40.901 40.574 0.327 RESID 3 (E): N 121.683 121.683 120.250 1.433 RESID 3 (E): HA 4.180 4.180 3.934 0.246 RESID 3 (E): CA 57.896 57.896 58.767 -0.871 RESID 3 (E): CB 29.407 29.407 29.486 -0.079 RESID 3 (E): H 8.889 8.889 8.574 0.315 RESID 4 (N): HA 4.445 4.445 4.270 0.175 RESID 4 (N): C 176.095 176.095 176.787 -0.692 RESID 4 (N): CA 54.645 54.645 55.550 -0.905 RESID 4 (N): CB 37.806 37.806 37.619 0.187 RESID 5 (I): N 119.355 119.355 121.550 -2.195 RESID 5 (I): HA 3.877 3.877 3.892 -0.015 RESID 5 (I): CA 64.081 64.081 64.957 -0.875 RESID 5 (I): CB 37.691 37.691 37.633 0.059 RESID 5 (I): H 8.018 8.018 7.277 0.741 RESID 6 (A): N 123.430 123.430 122.073 1.357 RESID 6 (A): HA 4.249 4.249 4.195 0.054 RESID 6 (A): CA 54.171 54.171 54.862 -0.691 RESID 6 (A): CB 18.244 18.244 18.209 0.035 RESID 6 (A): H 8.041 8.041 7.587 0.454 RESID 7 (K): HA 4.030 4.030 3.947 0.083 RESID 7 (K): C 178.778 178.778 178.733 0.045 RESID 7 (K): CA 58.754 58.754 59.576 -0.822 RESID 7 (K): CB 32.013 32.013 32.174 -0.161 RESID 8 (F): N 120.439 120.439 117.094 3.345 RESID 8 (F): HA 4.674 4.674 4.285 0.389 RESID 8 (F): C 177.470 177.470 178.466 -0.996 RESID 8 (F): CA 59.155 59.155 60.359 -1.204 RESID 8 (F): CB 39.276 39.276 38.377 0.899 RESID 8 (F): H 7.908 7.908 7.151 0.757 RESID 9 (E): HA 4.129 4.129 4.112 0.017 RESID 9 (E): CA 59.112 59.112 58.920 0.191 RESID 9 (E): CB 29.794 29.794 29.235 0.559 RESID 11 (A): N 122.712 122.712 120.446 2.266 RESID 11 (A): HA 4.206 4.206 4.234 -0.028 RESID 11 (A): CA 54.170 54.170 53.711 0.459 RESID 11 (A): CB 18.261 18.261 19.338 -1.077 RESID 11 (A): H 7.945 7.945 7.745 0.200 RESID 12 (Y): HA 4.121 4.121 4.454 -0.333 RESID 12 (Y): CA 59.166 59.166 57.895 1.271 RESID 12 (Y): CB 38.000 38.000 38.073 -0.073 RESID 13 (K): N 120.452 120.452 126.502 -6.050 RESID 13 (K): HA 4.040 4.040 4.452 -0.412 RESID 13 (K): CA 57.813 57.813 57.300 0.513 RESID 13 (K): CB 32.327 32.327 33.788 -1.460 RESID 13 (K): H 8.017 8.017 8.201 -0.184 RESID 14 (K): HA 4.154 4.154 4.526 -0.372 RESID 14 (K): CA 57.675 57.675 56.644 1.031 RESID 14 (K): CB 32.196 32.196 33.822 -1.626 RESID 14 (K): H 8.011 8.011 7.871 0.140 RESID 15 (A): HA 4.272 4.272 4.760 -0.488 RESID 15 (A): C 179.056 179.056 176.262 2.794 RESID 15 (A): CA 53.971 53.971 51.475 2.496 RESID 15 (A): CB 18.684 18.684 20.339 -1.655 RESID 16 (E): N 120.136 120.136 121.891 -1.755 RESID 16 (E): HA 4.215 4.215 4.508 -0.293 RESID 16 (E): C 179.176 179.176 176.104 3.072 RESID 16 (E): CA 58.499 58.499 55.345 3.154 RESID 16 (E): CB 29.915 29.915 32.276 -2.361 RESID 16 (E): H 8.599 8.599 8.530 0.069 RESID 17 (E): N 120.683 120.683 121.458 -0.775 RESID 17 (E): HA 4.074 4.074 4.213 -0.139 RESID 17 (E): CA 58.104 58.104 56.896 1.208 RESID 17 (E): CB 29.718 29.718 28.348 1.370 RESID 17 (E): H 8.009 8.009 8.506 -0.497 RESID 18 (L): HA 4.330 4.330 4.616 -0.286 RESID 18 (L): CA 54.498 54.498 52.705 1.793 RESID 18 (L): CB 41.969 41.969 43.045 -1.076 RESID 18 (L): H 7.614 7.614 7.763 -0.149 RESID 19 (N): HA 4.409 4.409 4.687 -0.278 RESID 19 (N): C 174.609 174.609 174.428 0.181 RESID 19 (N): CA 53.676 53.676 53.096 0.580 RESID 19 (N): CB 37.825 37.825 38.364 -0.539 RESID 20 (Q): N 118.736 118.736 116.215 2.521 RESID 20 (Q): HA 4.460 4.460 4.556 -0.096 RESID 20 (Q): C 176.659 176.659 174.422 2.237 RESID 20 (Q): CA 54.688 54.688 55.008 -0.320 RESID 20 (Q): CB 28.164 28.164 31.636 -3.472 RESID 20 (Q): H 8.340 8.340 7.471 0.869 RESID 21 (G): N 111.864 111.864 108.810 3.054 RESID 21 (G): CA 47.053 47.053 46.046 1.007 RESID 21 (G): H 8.455 8.455 8.474 -0.019 RESID 23 (L): HA 4.263 4.263 4.113 0.150 RESID 23 (L): C 179.620 179.620 177.291 2.329 RESID 23 (L): CA 56.394 56.394 56.949 -0.555 RESID 23 (L): CB 41.551 41.551 41.931 -0.380 RESID 24 (M): N 120.657 120.657 116.216 4.441 RESID 24 (M): HA 4.077 4.077 4.372 -0.295 RESID 24 (M): CB 34.035 34.035 33.447 0.588 RESID 24 (M): H 8.219 8.219 7.252 0.967 RESID 25 (G): N 106.956 106.956 107.066 -0.110 RESID 25 (G): C 175.016 175.016 176.061 -1.045 RESID 25 (G): CA 47.771 47.771 46.797 0.974 RESID 25 (G): H 8.589 8.589 7.667 0.922 RESID 26 (R): N 119.970 119.970 123.768 -3.798 RESID 26 (R): HA 4.216 4.216 4.473 -0.257 RESID 26 (R): C 177.966 177.966 178.135 -0.169 RESID 26 (R): CA 59.727 59.727 58.978 0.749 RESID 26 (R): CB 30.263 30.263 30.235 0.028 RESID 26 (R): H 8.297 8.297 8.304 -0.007 RESID 27 (A): N 121.499 121.499 122.202 -0.703 RESID 27 (A): HA 4.264 4.264 4.166 0.098 RESID 27 (A): C 179.878 179.878 179.639 0.239 RESID 27 (A): CA 55.700 55.700 54.712 0.988 RESID 27 (A): CB 18.323 18.323 18.263 0.060 RESID 27 (A): H 7.816 7.816 8.210 -0.394 RESID 28 (L): N 117.285 117.285 119.040 -1.755 RESID 28 (L): HA 4.027 4.027 3.878 0.149 RESID 28 (L): C 178.158 178.158 178.641 -0.483 RESID 28 (L): CA 58.094 58.094 57.386 0.708 RESID 28 (L): CB 42.254 42.254 41.868 0.386 RESID 28 (L): H 8.066 8.066 7.878 0.188 RESID 29 (Y): N 119.594 119.594 120.048 -0.454 RESID 29 (Y): HA 3.994 3.994 4.356 -0.362 RESID 29 (Y): C 176.382 176.382 177.755 -1.373 RESID 29 (Y): CA 62.667 62.667 61.728 0.939 RESID 29 (Y): CB 38.910 38.910 38.497 0.413 RESID 29 (Y): H 8.568 8.568 7.758 0.810 RESID 30 (N): N 116.978 116.978 116.713 0.265 RESID 30 (N): HA 4.261 4.261 4.162 0.099 RESID 30 (N): C 178.521 178.521 177.472 1.049 RESID 30 (N): CA 55.924 55.924 56.287 -0.363 RESID 30 (N): CB 36.463 36.463 37.766 -1.303 RESID 30 (N): H 8.290 8.290 7.774 0.516 RESID 31 (I): N 122.107 122.107 119.761 2.346 RESID 31 (I): HA 3.357 3.357 3.702 -0.345 RESID 31 (I): C 178.007 178.007 177.561 0.446 RESID 31 (I): CA 66.197 66.197 64.874 1.323 RESID 31 (I): CB 37.686 37.686 37.160 0.526 RESID 31 (I): H 8.006 8.006 7.286 0.720 RESID 32 (G): N 107.810 107.810 108.245 -0.435 RESID 32 (G): C 175.187 175.187 175.689 -0.502 RESID 32 (G): CA 48.520 48.520 46.881 1.639 RESID 32 (G): H 7.880 7.880 7.808 0.072 RESID 33 (L): N 120.587 120.587 121.545 -0.958 RESID 33 (L): HA 4.056 4.056 4.013 0.043 RESID 33 (L): C 180.635 180.635 179.306 1.329 RESID 33 (L): CA 58.151 58.151 57.702 0.449 RESID 33 (L): CB 41.677 41.677 41.486 0.190 RESID 33 (L): H 8.117 8.117 7.735 0.382 RESID 34 (E): N 120.332 120.332 118.906 1.426 RESID 34 (E): HA 3.973 3.973 4.101 -0.128 RESID 34 (E): C 179.479 179.479 179.312 0.167 RESID 34 (E): CA 58.862 58.862 59.091 -0.229 RESID 34 (E): CB 29.151 29.151 29.042 0.109 RESID 34 (E): H 7.763 7.763 7.580 0.183 RESID 35 (K): N 118.642 118.642 119.064 -0.422 RESID 35 (K): HA 3.913 3.913 4.046 -0.133 RESID 35 (K): C 179.149 179.149 178.962 0.187 RESID 35 (K): CA 57.842 57.842 58.236 -0.394 RESID 35 (K): CB 30.714 30.714 32.011 -1.297 RESID 35 (K): H 8.573 8.573 7.841 0.732 RESID 36 (N): N 119.047 119.047 117.329 1.718 RESID 36 (N): HA 4.308 4.308 4.463 -0.155 RESID 36 (N): C 179.782 179.782 177.273 2.509 RESID 36 (N): CA 55.659 55.659 55.608 0.050 RESID 36 (N): CB 38.192 38.192 38.396 -0.204 RESID 36 (N): H 8.348 8.348 8.002 0.346 RESID 37 (K): N 121.477 121.477 119.036 2.441 RESID 37 (K): HA 4.084 4.084 4.063 0.021 RESID 37 (K): C 177.938 177.938 178.571 -0.633 RESID 37 (K): CA 59.290 59.290 58.645 0.645 RESID 37 (K): CB 32.209 32.209 32.457 -0.248 RESID 37 (K): H 7.956 7.956 7.529 0.426 RESID 38 (M): N 114.976 114.976 115.854 -0.878 RESID 38 (M): HA 4.519 4.519 4.425 0.094 RESID 38 (M): C 175.847 175.847 176.862 -1.015 RESID 38 (M): CA 55.264 55.264 55.916 -0.652 RESID 38 (M): CB 33.388 33.388 33.025 0.363 RESID 38 (M): H 7.394 7.394 7.614 -0.220 RESID 39 (G): N 107.575 107.575 107.555 0.020 RESID 39 (G): C 174.994 174.994 174.525 0.469 RESID 39 (G): CA 45.751 45.751 45.221 0.530 RESID 39 (G): H 7.906 7.906 7.591 0.315 RESID 40 (K): N 122.563 122.563 123.329 -0.766 RESID 40 (K): HA 4.736 4.736 4.345 0.391 RESID 40 (K): C 175.847 175.847 175.329 0.518 RESID 40 (K): CA 53.380 53.380 55.066 -1.686 RESID 40 (K): CB 30.422 30.422 31.201 -0.779 RESID 40 (K): H 7.958 7.958 7.744 0.214 RESID 41 (A): N 123.662 123.662 124.986 -1.324 RESID 41 (A): HA 4.135 4.135 4.269 -0.134 RESID 41 (A): C 178.736 178.736 178.677 0.059 RESID 41 (A): CA 55.729 55.729 53.590 2.139 RESID 41 (A): CB 19.966 19.966 18.934 1.032 RESID 41 (A): H 7.487 7.487 8.040 -0.553 RESID 42 (R): N 118.612 118.612 119.427 -0.815 RESID 42 (R): HA 4.000 4.000 3.950 0.050 RESID 42 (R): C 178.901 178.901 177.946 0.955 RESID 42 (R): CA 58.797 58.797 59.857 -1.060 RESID 42 (R): CB 28.874 28.874 29.780 -0.906 RESID 42 (R): H 8.864 8.864 8.587 0.277 RESID 43 (E): N 120.194 120.194 119.773 0.421 RESID 43 (E): HA 4.123 4.123 3.780 0.343 RESID 43 (E): C 178.901 178.901 178.048 0.853 RESID 43 (E): CA 59.438 59.438 59.189 0.249 RESID 43 (E): CB 29.934 29.934 28.936 0.998 RESID 43 (E): H 8.062 8.062 8.335 -0.273 RESID 44 (A): N 121.369 121.369 122.026 -0.657 RESID 44 (A): HA 3.573 3.573 3.724 -0.151 RESID 44 (A): C 177.911 177.911 178.624 -0.713 RESID 44 (A): CA 55.762 55.762 54.977 0.785 RESID 44 (A): CB 18.548 18.548 18.118 0.430 RESID 44 (A): H 8.627 8.627 7.863 0.764 RESID 45 (A): N 117.108 117.108 121.202 -4.094 RESID 45 (A): HA 4.085 4.085 4.058 0.027 RESID 45 (A): C 178.078 178.078 179.525 -1.447 RESID 45 (A): CA 55.576 55.576 55.151 0.425 RESID 45 (A): CB 17.440 17.440 18.540 -1.100 RESID 45 (A): H 8.310 8.310 7.539 0.771 RESID 46 (E): N 115.941 115.941 117.849 -1.908 RESID 46 (E): HA 3.919 3.919 4.138 -0.219 RESID 46 (E): C 179.341 179.341 178.923 0.418 RESID 46 (E): CA 59.757 59.757 58.633 1.124 RESID 46 (E): CB 29.137 29.137 29.201 -0.064 RESID 46 (E): H 7.451 7.451 7.870 -0.419 RESID 47 (Y): N 117.925 117.925 119.905 -1.980 RESID 47 (Y): HA 3.845 3.845 4.255 -0.410 RESID 47 (Y): C 178.544 178.544 178.483 0.061 RESID 47 (Y): CA 64.664 64.664 60.224 4.440 RESID 47 (Y): CB 37.314 37.314 38.008 -0.695 RESID 47 (Y): H 7.746 7.746 7.510 0.236 RESID 48 (F): N 118.758 118.758 118.307 0.451 RESID 48 (F): HA 4.748 4.748 4.466 0.282 RESID 48 (F): C 178.227 178.227 178.138 0.089 RESID 48 (F): CA 59.553 59.553 59.786 -0.233 RESID 48 (F): CB 38.149 38.149 38.110 0.039 RESID 48 (F): H 9.054 9.054 8.185 0.869 RESID 49 (F): N 120.234 120.234 121.914 -1.680 RESID 49 (F): HA 4.498 4.498 4.349 0.149 RESID 49 (F): C 176.645 176.645 177.188 -0.543 RESID 49 (F): CA 61.221 61.221 60.915 0.306 RESID 49 (F): CB 40.289 40.289 39.197 1.092 RESID 49 (F): H 8.981 8.981 8.212 0.769 RESID 50 (R): N 117.925 117.925 118.498 -0.573 RESID 50 (R): HA 3.780 3.780 3.800 -0.020 RESID 50 (R): C 179.369 179.369 178.589 0.780 RESID 50 (R): CA 59.829 59.829 59.428 0.401 RESID 50 (R): CB 30.523 30.523 29.951 0.572 RESID 50 (R): H 8.450 8.450 8.516 -0.066 RESID 51 (A): N 120.897 120.897 121.817 -0.920 RESID 51 (A): HA 3.716 3.716 3.924 -0.208 RESID 51 (A): C 177.085 177.085 178.510 -1.425 RESID 51 (A): CA 55.098 55.098 54.586 0.512 RESID 51 (A): CB 17.266 17.266 18.260 -0.994 RESID 51 (A): H 8.697 8.697 7.775 0.922 RESID 52 (A): N 120.007 120.007 120.885 -0.878 RESID 52 (A): HA 4.069 4.069 4.109 -0.040 RESID 52 (A): C 178.067 178.067 179.655 -1.588 RESID 52 (A): CA 56.108 56.108 54.860 1.248 RESID 52 (A): CB 17.253 17.253 18.587 -1.334 RESID 52 (A): H 8.483 8.483 7.605 0.878 RESID 53 (I): N 116.864 116.864 119.708 -2.844 RESID 53 (I): HA 3.183 3.183 3.131 0.052 RESID 53 (I): C 178.323 178.323 177.506 0.817 RESID 53 (I): CA 65.765 65.765 65.289 0.476 RESID 53 (I): CB 38.476 38.476 37.558 0.918 RESID 53 (I): H 8.033 8.033 8.016 0.017 RESID 54 (V): N 119.604 119.604 118.992 0.612 RESID 54 (V): HA 3.491 3.491 3.597 -0.106 RESID 54 (V): C 178.200 178.200 178.521 -0.321 RESID 54 (V): CA 66.376 66.376 65.659 0.717 RESID 54 (V): CB 31.408 31.408 30.688 0.720 RESID 54 (V): H 7.126 7.126 7.254 -0.128 RESID 55 (F): N 118.386 118.386 119.013 -0.627 RESID 55 (F): HA 4.536 4.536 4.159 0.377 RESID 55 (F): C 178.571 178.571 177.948 0.623 RESID 55 (F): CA 59.487 59.487 59.813 -0.326 RESID 55 (F): CB 38.157 38.157 37.331 0.826 RESID 55 (F): H 9.061 9.061 7.877 1.184 RESID 56 (Y): N 119.488 119.488 121.564 -2.076 RESID 56 (Y): HA 4.351 4.351 3.992 0.359 RESID 56 (Y): C 178.871 178.871 177.320 1.551 RESID 56 (Y): CA 59.494 59.494 60.703 -1.209 RESID 56 (Y): CB 37.803 37.803 38.120 -0.317 RESID 56 (Y): H 8.975 8.975 8.098 0.877 RESID 57 (K): N 121.083 121.083 116.646 4.437 RESID 57 (K): HA 3.463 3.463 3.736 -0.273 RESID 57 (K): C 178.103 178.103 177.989 0.114 RESID 57 (K): CA 58.845 58.845 58.251 0.594 RESID 57 (K): CB 31.725 31.725 32.014 -0.289 RESID 57 (K): H 7.753 7.753 7.707 0.046 RESID 58 (E): N 114.098 114.098 115.202 -1.104 RESID 58 (E): HA 4.157 4.157 4.328 -0.171 RESID 58 (E): C 175.655 175.655 176.419 -0.764 RESID 58 (E): CA 55.134 55.134 55.928 -0.794 RESID 58 (E): CB 29.640 29.640 30.303 -0.663 RESID 58 (E): H 7.849 7.849 7.585 0.264 RESID 59 (H): N 115.781 115.781 115.147 0.634 RESID 59 (H): HA 4.210 4.210 4.330 -0.120 RESID 59 (H): C 173.784 173.784 173.865 -0.081 RESID 59 (H): CA 56.411 56.411 56.736 -0.325 RESID 59 (H): CB 25.838 25.838 26.745 -0.907 RESID 59 (H): H 7.659 7.659 7.697 -0.038 RESID 60 (D): N 118.780 118.780 121.325 -2.545 RESID 60 (D): HA 4.859 4.859 4.938 -0.079 RESID 60 (D): C 175.847 175.847 176.297 -0.450 RESID 60 (D): CA 51.803 51.803 51.931 -0.128 RESID 60 (D): CB 40.131 40.131 41.032 -0.901 RESID 60 (D): H 8.660 8.660 8.125 0.535 RESID 61 (T): N 118.884 118.884 120.220 -1.336 RESID 61 (T): HA 3.763 3.763 4.101 -0.338 RESID 61 (T): C 175.886 175.886 175.799 0.087 RESID 61 (T): CA 66.159 66.159 65.826 0.333 RESID 61 (T): CB 68.168 68.168 68.796 -0.628 RESID 61 (T): H 7.955 7.955 8.587 -0.632 RESID 62 (D): N 121.668 121.668 121.399 0.269 RESID 62 (D): HA 4.262 4.262 4.312 -0.050 RESID 62 (D): C 178.461 178.461 178.128 0.333 RESID 62 (D): CA 57.449 57.449 57.346 0.103 RESID 62 (D): CB 40.935 40.935 40.388 0.547 RESID 62 (D): H 8.298 8.298 8.332 -0.034 RESID 63 (G): N 109.003 109.003 107.043 1.960 RESID 63 (G): C 175.517 175.517 175.746 -0.229 RESID 63 (G): CA 46.059 46.059 46.030 0.029 RESID 63 (G): H 8.018 8.018 7.440 0.578 RESID 64 (L): N 122.504 122.504 123.043 -0.539 RESID 64 (L): HA 4.082 4.082 4.349 -0.267 RESID 64 (L): C 177.333 177.333 178.384 -1.051 RESID 64 (L): CA 58.493 58.493 57.664 0.829 RESID 64 (L): CB 42.107 42.107 41.961 0.146 RESID 64 (L): H 8.073 8.073 8.092 -0.019 RESID 65 (R): N 118.626 118.626 118.535 0.091 RESID 65 (R): HA 3.892 3.892 3.925 -0.033 RESID 65 (R): C 179.045 179.045 178.368 0.677 RESID 65 (R): CA 59.855 59.855 59.990 -0.135 RESID 65 (R): CB 29.935 29.935 30.092 -0.157 RESID 65 (R): H 8.491 8.491 8.032 0.459 RESID 66 (R): N 119.009 119.009 119.374 -0.365 RESID 66 (R): HA 3.967 3.967 4.034 -0.067 RESID 66 (R): C 178.943 178.943 178.266 0.677 RESID 66 (R): CA 59.213 59.213 59.049 0.164 RESID 66 (R): CB 29.551 29.551 29.886 -0.335 RESID 66 (R): H 7.601 7.601 7.423 0.178 RESID 67 (A): N 122.174 122.174 121.836 0.338 RESID 67 (A): HA 4.177 4.177 4.485 -0.308 RESID 67 (A): C 178.654 178.654 179.389 -0.735 RESID 67 (A): CA 56.094 56.094 54.606 1.488 RESID 67 (A): CB 17.879 17.879 18.709 -0.830 RESID 67 (A): H 8.681 8.681 8.184 0.497 RESID 68 (A): N 119.208 119.208 121.660 -2.452 RESID 68 (A): HA 3.951 3.951 4.018 -0.067 RESID 68 (A): C 179.562 179.562 179.354 0.208 RESID 68 (A): CA 55.565 55.565 55.209 0.356 RESID 68 (A): CB 17.841 17.841 18.351 -0.510 RESID 68 (A): H 9.060 9.060 8.298 0.762 RESID 69 (K): N 119.434 119.434 119.050 0.384 RESID 69 (K): HA 3.990 3.990 4.079 -0.089 RESID 69 (K): C 178.929 178.929 178.556 0.373 RESID 69 (K): CA 59.535 59.535 58.675 0.860 RESID 69 (K): CB 32.110 32.110 32.214 -0.103 RESID 69 (K): H 7.997 7.997 8.221 -0.224 RESID 70 (S): N 116.406 116.406 115.628 0.778 RESID 70 (S): HA 3.908 3.908 4.121 -0.213 RESID 70 (S): C 175.957 175.957 176.850 -0.893 RESID 70 (S): CA 62.776 62.776 61.071 1.705 RESID 70 (S): CB 60.389 60.389 62.123 -1.734 RESID 70 (S): H 8.105 8.105 7.759 0.346 RESID 71 (L): N 123.712 123.712 124.039 -0.327 RESID 71 (L): HA 4.081 4.081 4.347 -0.266 RESID 71 (L): C 176.893 176.893 178.583 -1.690 RESID 71 (L): CA 58.977 58.977 58.055 0.922 RESID 71 (L): CB 42.444 42.444 42.038 0.406 RESID 71 (L): H 8.315 8.315 8.070 0.245 RESID 72 (K): N 117.431 117.431 118.419 -0.988 RESID 72 (K): HA 3.862 3.862 3.978 -0.116 RESID 72 (K): C 179.617 179.617 179.054 0.563 RESID 72 (K): CA 59.540 59.540 59.036 0.504 RESID 72 (K): CB 31.990 31.990 32.056 -0.066 RESID 72 (K): H 7.785 7.785 7.693 0.092 RESID 73 (E): N 117.402 117.402 118.700 -1.298 RESID 73 (E): HA 4.019 4.019 4.192 -0.173 RESID 73 (E): C 178.475 178.475 178.893 -0.418 RESID 73 (E): CA 58.645 58.645 58.602 0.043 RESID 73 (E): CB 29.409 29.409 29.148 0.261 RESID 73 (E): H 7.920 7.920 8.230 -0.310 RESID 74 (A): N 122.211 122.211 122.504 -0.293 RESID 74 (A): HA 4.319 4.319 4.208 0.111 RESID 74 (A): C 178.839 178.839 179.245 -0.406 RESID 74 (A): CA 54.378 54.378 54.731 -0.353 RESID 74 (A): CB 17.530 17.530 18.663 -1.133 RESID 74 (A): H 8.010 8.010 7.794 0.216 RESID 75 (I): N 113.486 113.486 118.471 -4.985 RESID 75 (I): HA 3.415 3.415 3.701 -0.286 RESID 75 (I): C 177.333 177.333 178.010 -0.677 RESID 75 (I): CA 65.814 65.814 63.740 2.074 RESID 75 (I): CB 38.197 38.197 36.822 1.375 RESID 75 (I): H 7.405 7.405 7.733 -0.328 RESID 76 (T): N 105.977 105.977 110.830 -4.853 RESID 76 (T): HA 3.963 3.963 4.029 -0.066 RESID 76 (T): C 174.609 174.609 176.158 -1.549 RESID 76 (T): CA 63.773 63.773 65.247 -1.474 RESID 76 (T): CB 68.757 68.757 68.808 -0.051 RESID 76 (T): H 7.217 7.217 7.499 -0.282 RESID 77 (A): N 122.534 122.534 123.782 -1.248 RESID 77 (A): HA 4.417 4.417 4.373 0.044 RESID 77 (A): C 177.085 177.085 177.890 -0.805 RESID 77 (A): CA 51.628 51.628 52.306 -0.678 RESID 77 (A): CB 19.781 19.781 18.907 0.874 RESID 77 (A): H 7.486 7.486 7.278 0.208 RESID 78 (I): N 123.223 123.223 122.363 0.860 RESID 78 (I): HA 4.212 4.212 4.153 0.059 RESID 78 (I): C 174.939 174.939 174.358 0.581 RESID 78 (I): CA 59.798 59.798 59.764 0.034 RESID 78 (I): CB 39.616 39.616 37.807 1.809 RESID 78 (I): H 7.428 7.428 7.291 0.137 RESID 79 (P): HA 4.438 4.438 4.539 -0.101 RESID 79 (P): CA 64.085 64.085 62.704 1.381 RESID 79 (P): CB 32.309 32.309 32.596 -0.287 RESID 83 (G): N 105.726 105.726 108.143 -2.417 RESID 83 (G): C 175.765 175.765 175.710 0.055 RESID 83 (G): CA 46.491 46.491 46.395 0.096 RESID 83 (G): H 7.613 7.613 8.909 -1.296 RESID 84 (R): HA 3.884 3.884 4.163 -0.279 RESID 84 (R): CA 60.321 60.321 57.469 2.852 RESID 84 (R): CB 30.827 30.827 30.106 0.721 RESID 86 (E): HA 3.984 3.984 4.284 -0.300 RESID 86 (E): C 179.163 179.163 177.555 1.608 RESID 86 (E): CA 59.196 59.196 57.247 1.949 RESID 86 (E): CB 28.928 28.928 29.991 -1.063 RESID 86 (E): H 7.965 7.965 8.070 -0.105 RESID 87 (A): N 122.092 122.092 122.607 -0.515 RESID 87 (A): HA 4.199 4.199 4.001 0.198 RESID 87 (A): C 178.980 178.980 179.064 -0.084 RESID 87 (A): CA 54.669 54.669 54.515 0.154 RESID 87 (A): CB 18.413 18.413 18.127 0.286 RESID 87 (A): H 8.108 8.108 8.222 -0.114 RESID 88 (K): N 118.808 118.808 118.735 0.073 RESID 88 (K): HA 3.893 3.893 3.901 -0.009 RESID 88 (K): C 179.341 179.341 178.174 1.167 RESID 88 (K): CA 60.003 60.003 59.500 0.503 RESID 88 (K): CB 32.226 32.226 32.228 -0.002 RESID 88 (K): H 8.501 8.501 7.779 0.722 RESID 89 (E): N 119.454 119.454 118.195 1.259 RESID 89 (E): HA 3.995 3.995 3.982 0.013 RESID 89 (E): C 179.017 179.017 178.808 0.209 RESID 89 (E): CA 58.943 58.943 58.797 0.146 RESID 89 (E): CB 28.832 28.832 28.920 -0.088 RESID 89 (E): H 7.544 7.544 7.712 -0.168 RESID 90 (M): N 119.262 119.262 118.314 0.948 RESID 90 (M): HA 3.284 3.284 3.395 -0.111 RESID 90 (M): C 177.003 177.003 177.881 -0.878 RESID 90 (M): CA 59.168 59.168 58.194 0.974 RESID 90 (M): CB 33.468 33.468 31.657 1.811 RESID 90 (M): H 7.600 7.600 7.180 0.420 RESID 91 (A): N 120.041 120.041 122.238 -2.197 RESID 91 (A): HA 3.868 3.868 3.961 -0.093 RESID 91 (A): C 179.039 179.039 179.126 -0.087 RESID 91 (A): CA 55.030 55.030 55.283 -0.253 RESID 91 (A): CB 18.084 18.084 18.056 0.028 RESID 91 (A): H 8.212 8.212 7.674 0.538 RESID 92 (K): N 118.442 118.442 118.996 -0.554 RESID 92 (K): HA 3.922 3.922 3.990 -0.068 RESID 92 (K): C 178.874 178.874 178.762 0.112 RESID 92 (K): CA 59.121 59.121 58.632 0.489 RESID 92 (K): CB 32.243 32.243 31.962 0.281 RESID 92 (K): H 7.819 7.819 7.977 -0.158 RESID 93 (K): N 119.228 119.228 118.575 0.653 RESID 93 (K): HA 3.577 3.577 3.678 -0.101 RESID 93 (K): C 176.618 176.618 178.328 -1.710 RESID 93 (K): CA 58.126 58.126 58.553 -0.427 RESID 93 (K): CB 31.145 31.145 31.766 -0.621 RESID 93 (K): H 7.449 7.449 7.521 -0.072 RESID 94 (A): N 117.825 117.825 121.135 -3.310 RESID 94 (A): HA 3.781 3.781 3.839 -0.058 RESID 94 (A): C 178.736 178.736 179.565 -0.829 RESID 94 (A): CA 54.878 54.878 55.126 -0.248 RESID 94 (A): CB 17.243 17.243 18.504 -1.261 RESID 94 (A): H 7.698 7.698 7.795 -0.097 RESID 95 (E): N 115.361 115.361 117.564 -2.203 RESID 95 (E): HA 3.909 3.909 4.012 -0.103 RESID 95 (E): C 178.984 178.984 179.127 -0.143 RESID 95 (E): CA 59.380 59.380 59.172 0.208 RESID 95 (E): CB 29.476 29.476 29.450 0.026 RESID 95 (E): H 7.907 7.907 7.838 0.069 RESID 96 (E): N 121.608 121.608 120.248 1.360 RESID 96 (E): HA 3.949 3.949 4.086 -0.137 RESID 96 (E): C 180.249 180.249 179.092 1.157 RESID 96 (E): CA 59.197 59.197 59.204 -0.007 RESID 96 (E): CB 28.880 28.880 29.096 -0.216 RESID 96 (E): H 7.815 7.815 8.043 -0.228 RESID 97 (W): N 122.511 122.511 119.674 2.837 RESID 97 (W): HA 4.398 4.398 4.210 0.188 RESID 97 (W): C 178.007 178.007 178.922 -0.915 RESID 97 (W): CA 57.736 57.736 58.663 -0.927 RESID 97 (W): CB 27.978 27.978 28.311 -0.333 RESID 97 (W): H 8.069 8.069 8.044 0.025 RESID 98 (L): N 119.235 119.235 121.390 -2.155 RESID 98 (L): HA 4.083 4.083 4.023 0.060 RESID 98 (L): C 178.599 178.599 178.798 -0.199 RESID 98 (L): CA 57.654 57.654 58.538 -0.884 RESID 98 (L): CB 41.965 41.965 41.659 0.306 RESID 98 (L): H 8.077 8.077 7.831 0.246 RESID 99 (Q): N 117.609 117.609 117.009 0.600 RESID 99 (Q): HA 4.116 4.116 3.995 0.121 RESID 99 (Q): C 177.636 177.636 177.404 0.232 RESID 99 (Q): CA 57.720 57.720 58.428 -0.708 RESID 99 (Q): CB 28.246 28.246 28.650 -0.404 RESID 99 (Q): H 8.077 8.077 7.878 0.199 RESID 100 (A): N 122.106 122.106 120.527 1.579 RESID 100 (A): HA 4.305 4.305 4.211 0.094 RESID 100 (A): C 179.424 179.424 179.251 0.173 RESID 100 (A): CA 54.053 54.053 54.582 -0.529 RESID 100 (A): CB 18.553 18.553 18.961 -0.408 RESID 100 (A): H 7.944 7.944 7.653 0.291 RESID 101 (E): N 117.817 117.817 116.603 1.214 RESID 101 (E): HA 4.356 4.356 4.381 -0.025 RESID 101 (E): C 177.415 177.415 177.345 0.070 RESID 101 (E): CA 57.013 57.013 57.555 -0.542 RESID 101 (E): CB 30.399 30.399 30.447 -0.048 RESID 101 (E): H 8.162 8.162 7.781 0.381 RESID 102 (Q): N 118.194 118.194 119.544 -1.350 RESID 102 (Q): HA 4.334 4.334 4.274 0.060 RESID 102 (Q): C 175.755 175.755 175.801 -0.046 RESID 102 (Q): CA 56.327 56.327 55.368 0.959 RESID 102 (Q): CB 29.294 29.294 27.555 1.739 RESID 102 (Q): H 8.094 8.094 7.592 0.502 RESID 103 (N): N 119.032 119.032 122.273 -3.241 RESID 103 (N): HA 4.790 4.790 4.683 0.107 RESID 103 (N): C 173.949 173.949 174.919 -0.970 RESID 103 (N): CA 53.029 53.029 53.944 -0.916 RESID 103 (N): CB 39.050 39.050 39.117 -0.067 RESID 103 (N): H 8.149 8.149 8.396 -0.247 N HA C CA CB H RESID 3 (E): 1.433 0.246 ----- -0.871 -0.079 0.315 RESID 4 (N): ----- 0.175 -0.692 -0.905 0.187 ----- RESID 5 (I): -2.195 -0.015 ----- -0.875 0.059 0.741 RESID 6 (A): 1.357 0.054 ----- -0.691 0.035 0.454 RESID 7 (K): ----- 0.083 0.045 -0.822 -0.161 ----- RESID 8 (F): 3.345 0.389 -0.996 -1.204 0.899 0.757 RESID 9 (E): ----- 0.017 ----- 0.191 0.559 ----- RESID 11 (A): 2.266 -0.028 ----- 0.459 -1.077 0.200 RESID 12 (Y): ----- -0.333 ----- 1.271 -0.073 ----- RESID 13 (K): -6.050 -0.412 ----- 0.513 -1.460 -0.184 RESID 14 (K): ----- -0.372 ----- 1.031 -1.626 0.140 RESID 15 (A): ----- -0.488 2.794 2.496 -1.655 ----- RESID 16 (E): -1.755 -0.293 3.072 3.154 -2.361 0.069 RESID 17 (E): -0.775 -0.139 ----- 1.208 1.370 -0.497 RESID 18 (L): ----- -0.286 ----- 1.793 -1.076 -0.149 RESID 19 (N): ----- -0.278 0.181 0.580 -0.539 ----- RESID 20 (Q): 2.521 -0.096 2.237 -0.320 -3.472 0.869 RESID 21 (G): 3.054 ----- ----- 1.007 ----- -0.019 RESID 23 (L): ----- 0.150 2.329 -0.555 -0.380 ----- RESID 24 (M): 4.441 -0.295 ----- ----- 0.588 0.967 RESID 25 (G): -0.110 ----- -1.045 0.974 ----- 0.922 RESID 26 (R): -3.798 -0.257 -0.169 0.749 0.028 -0.007 RESID 27 (A): -0.703 0.098 0.239 0.988 0.060 -0.394 RESID 28 (L): -1.755 0.149 -0.483 0.708 0.386 0.188 RESID 29 (Y): -0.454 -0.362 -1.373 0.939 0.413 0.810 RESID 30 (N): 0.265 0.099 1.049 -0.363 -1.303 0.516 RESID 31 (I): 2.346 -0.345 0.446 1.323 0.526 0.720 RESID 32 (G): -0.435 ----- -0.502 1.639 ----- 0.072 RESID 33 (L): -0.958 0.043 1.329 0.449 0.190 0.382 RESID 34 (E): 1.426 -0.128 0.167 -0.229 0.109 0.183 RESID 35 (K): -0.422 -0.133 0.187 -0.394 -1.297 0.732 RESID 36 (N): 1.718 -0.155 2.509 0.050 -0.204 0.346 RESID 37 (K): 2.441 0.021 -0.633 0.645 -0.248 0.426 RESID 38 (M): -0.878 0.094 -1.015 -0.652 0.363 -0.220 RESID 39 (G): 0.020 ----- 0.469 0.530 ----- 0.315 RESID 40 (K): -0.766 0.391 0.518 -1.686 -0.779 0.214 RESID 41 (A): -1.324 -0.134 0.059 2.139 1.032 -0.553 RESID 42 (R): -0.815 0.050 0.955 -1.060 -0.906 0.277 RESID 43 (E): 0.421 0.343 0.853 0.249 0.998 -0.273 RESID 44 (A): -0.657 -0.151 -0.713 0.785 0.430 0.764 RESID 45 (A): -4.094 0.027 -1.447 0.425 -1.100 0.771 RESID 46 (E): -1.908 -0.219 0.418 1.124 -0.064 -0.419 RESID 47 (Y): -1.980 -0.410 0.061 4.440 -0.695 0.236 RESID 48 (F): 0.451 0.282 0.089 -0.233 0.039 0.869 RESID 49 (F): -1.680 0.149 -0.543 0.306 1.092 0.769 RESID 50 (R): -0.573 -0.020 0.780 0.401 0.572 -0.066 RESID 51 (A): -0.920 -0.208 -1.425 0.512 -0.994 0.922 RESID 52 (A): -0.878 -0.040 -1.588 1.248 -1.334 0.878 RESID 53 (I): -2.844 0.052 0.817 0.476 0.918 0.017 RESID 54 (V): 0.612 -0.106 -0.321 0.717 0.720 -0.128 RESID 55 (F): -0.627 0.377 0.623 -0.326 0.826 1.184 RESID 56 (Y): -2.076 0.359 1.551 -1.209 -0.317 0.877 RESID 57 (K): 4.437 -0.273 0.114 0.594 -0.289 0.046 RESID 58 (E): -1.104 -0.171 -0.764 -0.794 -0.663 0.264 RESID 59 (H): 0.634 -0.120 -0.081 -0.325 -0.907 -0.038 RESID 60 (D): -2.545 -0.079 -0.450 -0.128 -0.901 0.535 RESID 61 (T): -1.336 -0.338 0.087 0.333 -0.628 -0.632 RESID 62 (D): 0.269 -0.050 0.333 0.103 0.547 -0.034 RESID 63 (G): 1.960 ----- -0.229 0.029 ----- 0.578 RESID 64 (L): -0.539 -0.267 -1.051 0.829 0.146 -0.019 RESID 65 (R): 0.091 -0.033 0.677 -0.135 -0.157 0.459 RESID 66 (R): -0.365 -0.067 0.677 0.164 -0.335 0.178 RESID 67 (A): 0.338 -0.308 -0.735 1.488 -0.830 0.497 RESID 68 (A): -2.452 -0.067 0.208 0.356 -0.510 0.762 RESID 69 (K): 0.384 -0.089 0.373 0.860 -0.103 -0.224 RESID 70 (S): 0.778 -0.213 -0.893 1.705 -1.734 0.346 RESID 71 (L): -0.327 -0.266 -1.690 0.922 0.406 0.245 RESID 72 (K): -0.988 -0.116 0.563 0.504 -0.066 0.092 RESID 73 (E): -1.298 -0.173 -0.418 0.043 0.261 -0.310 RESID 74 (A): -0.293 0.111 -0.406 -0.353 -1.133 0.216 RESID 75 (I): -4.985 -0.286 -0.677 2.074 1.375 -0.328 RESID 76 (T): -4.853 -0.066 -1.549 -1.474 -0.051 -0.282 RESID 77 (A): -1.248 0.044 -0.805 -0.678 0.874 0.208 RESID 78 (I): 0.860 0.059 0.581 0.034 1.809 0.137 RESID 79 (P): ----- -0.101 ----- 1.381 -0.287 ----- RESID 83 (G): -2.417 ----- 0.055 0.096 ----- -1.296 RESID 84 (R): ----- -0.279 ----- 2.852 0.721 ----- RESID 86 (E): ----- -0.300 1.608 1.949 -1.063 -0.105 RESID 87 (A): -0.515 0.198 -0.084 0.154 0.286 -0.114 RESID 88 (K): 0.073 -0.009 1.167 0.503 -0.002 0.722 RESID 89 (E): 1.259 0.013 0.209 0.146 -0.088 -0.168 RESID 90 (M): 0.948 -0.111 -0.878 0.974 1.811 0.420 RESID 91 (A): -2.197 -0.093 -0.087 -0.253 0.028 0.538 RESID 92 (K): -0.554 -0.068 0.112 0.489 0.281 -0.158 RESID 93 (K): 0.653 -0.101 -1.710 -0.427 -0.621 -0.072 RESID 94 (A): -3.310 -0.058 -0.829 -0.248 -1.261 -0.097 RESID 95 (E): -2.203 -0.103 -0.143 0.208 0.026 0.069 RESID 96 (E): 1.360 -0.137 1.157 -0.007 -0.216 -0.228 RESID 97 (W): 2.837 0.188 -0.915 -0.927 -0.333 0.025 RESID 98 (L): -2.155 0.060 -0.199 -0.884 0.306 0.246 RESID 99 (Q): 0.600 0.121 0.232 -0.708 -0.404 0.199 RESID 100 (A): 1.579 0.094 0.173 -0.529 -0.408 0.291 RESID 101 (E): 1.214 -0.025 0.070 -0.542 -0.048 0.381 RESID 102 (Q): -1.350 0.060 -0.046 0.959 1.739 0.502 RESID 103 (N): -3.241 0.107 -0.970 -0.916 -0.067 -0.247 DATA CS_STAT_INFO N RMS: 2.021 ppm Count: 83 Average Difference: 0.401 +/- 1.993 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 102 Average Difference: 0.083 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 82 Average Difference: -0.037 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 95 Average Difference: -0.354 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 0.899 ppm Count: 90 Average Difference: 0.144 +/- 0.892 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 86 Average Difference: -0.216 +/- 0.440 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.656 -0.082 RESID 2 (D): C 176.630 176.630 177.026 -0.396 RESID 2 (D): CA 55.042 55.042 53.967 1.075 RESID 2 (D): CB 40.901 40.901 41.561 -0.660 RESID 3 (E): N 121.683 121.683 121.919 -0.236 RESID 3 (E): HA 4.180 4.180 4.012 0.168 RESID 3 (E): CA 57.896 57.896 59.809 -1.913 RESID 3 (E): CB 29.407 29.407 29.184 0.223 RESID 3 (E): H 8.889 8.889 8.539 0.350 RESID 4 (N): HA 4.445 4.445 4.629 -0.184 RESID 4 (N): C 176.095 176.095 177.484 -1.389 RESID 4 (N): CA 54.645 54.645 55.699 -1.054 RESID 4 (N): CB 37.806 37.806 38.363 -0.557 RESID 5 (I): N 119.355 119.355 120.553 -1.198 RESID 5 (I): HA 3.877 3.877 3.981 -0.104 RESID 5 (I): CA 64.081 64.081 62.584 1.496 RESID 5 (I): CB 37.691 37.691 36.405 1.286 RESID 5 (I): H 8.018 8.018 8.004 0.014 RESID 6 (A): N 123.430 123.430 121.657 1.773 RESID 6 (A): HA 4.249 4.249 4.344 -0.095 RESID 6 (A): CA 54.171 54.171 54.768 -0.597 RESID 6 (A): CB 18.244 18.244 18.310 -0.066 RESID 6 (A): H 8.041 8.041 7.812 0.229 RESID 7 (K): HA 4.030 4.030 4.028 0.002 RESID 7 (K): C 178.778 178.778 179.130 -0.352 RESID 7 (K): CA 58.754 58.754 58.794 -0.040 RESID 7 (K): CB 32.013 32.013 32.305 -0.292 RESID 8 (F): N 120.439 120.439 117.902 2.537 RESID 8 (F): HA 4.674 4.674 4.363 0.311 RESID 8 (F): C 177.470 177.470 177.651 -0.181 RESID 8 (F): CA 59.155 59.155 60.664 -1.509 RESID 8 (F): CB 39.276 39.276 38.740 0.536 RESID 8 (F): H 7.908 7.908 7.594 0.314 RESID 9 (E): HA 4.129 4.129 4.149 -0.020 RESID 9 (E): CA 59.112 59.112 59.003 0.109 RESID 9 (E): CB 29.794 29.794 29.151 0.643 RESID 11 (A): N 122.712 122.712 119.935 2.777 RESID 11 (A): HA 4.206 4.206 4.184 0.022 RESID 11 (A): CA 54.170 54.170 53.930 0.240 RESID 11 (A): CB 18.261 18.261 18.769 -0.508 RESID 11 (A): H 7.945 7.945 7.415 0.530 RESID 12 (Y): HA 4.121 4.121 4.341 -0.220 RESID 12 (Y): CA 59.166 59.166 58.653 0.513 RESID 12 (Y): CB 38.000 38.000 40.032 -2.031 RESID 13 (K): N 120.452 120.452 118.935 1.517 RESID 13 (K): HA 4.040 4.040 3.934 0.106 RESID 13 (K): CA 57.813 57.813 56.941 0.872 RESID 13 (K): CB 32.327 32.327 30.412 1.915 RESID 13 (K): H 8.017 8.017 7.969 0.048 RESID 14 (K): HA 4.154 4.154 3.862 0.292 RESID 14 (K): CA 57.675 57.675 56.810 0.865 RESID 14 (K): CB 32.196 32.196 32.054 0.141 RESID 14 (K): H 8.011 8.011 8.043 -0.032 RESID 15 (A): HA 4.272 4.272 4.107 0.165 RESID 15 (A): C 179.056 179.056 177.429 1.627 RESID 15 (A): CA 53.971 53.971 54.176 -0.205 RESID 15 (A): CB 18.684 18.684 19.253 -0.569 RESID 16 (E): N 120.136 120.136 116.707 3.429 RESID 16 (E): HA 4.215 4.215 4.465 -0.250 RESID 16 (E): C 179.176 179.176 174.489 4.687 RESID 16 (E): CA 58.499 58.499 56.407 2.092 RESID 16 (E): CB 29.915 29.915 32.472 -2.557 RESID 16 (E): H 8.599 8.599 8.601 -0.002 RESID 17 (E): N 120.683 120.683 119.153 1.530 RESID 17 (E): HA 4.074 4.074 4.452 -0.378 RESID 17 (E): CA 58.104 58.104 55.660 2.445 RESID 17 (E): CB 29.718 29.718 31.858 -2.140 RESID 17 (E): H 8.009 8.009 7.959 0.050 RESID 18 (L): HA 4.330 4.330 4.052 0.278 RESID 18 (L): CA 54.498 54.498 54.896 -0.398 RESID 18 (L): CB 41.969 41.969 42.441 -0.472 RESID 18 (L): H 7.614 7.614 8.440 -0.826 RESID 19 (N): HA 4.409 4.409 4.556 -0.147 RESID 19 (N): C 174.609 174.609 174.372 0.237 RESID 19 (N): CA 53.676 53.676 53.589 0.087 RESID 19 (N): CB 37.825 37.825 38.167 -0.342 RESID 20 (Q): N 118.736 118.736 124.461 -5.725 RESID 20 (Q): HA 4.460 4.460 4.593 -0.133 RESID 20 (Q): C 176.659 176.659 176.271 0.388 RESID 20 (Q): CA 54.688 54.688 54.766 -0.078 RESID 20 (Q): CB 28.164 28.164 31.261 -3.097 RESID 20 (Q): H 8.340 8.340 7.740 0.600 RESID 21 (G): N 111.864 111.864 113.442 -1.578 RESID 21 (G): CA 47.053 47.053 46.736 0.317 RESID 21 (G): H 8.455 8.455 9.044 -0.589 RESID 23 (L): HA 4.263 4.263 4.212 0.051 RESID 23 (L): C 179.620 179.620 177.241 2.379 RESID 23 (L): CA 56.394 56.394 55.913 0.482 RESID 23 (L): CB 41.551 41.551 42.105 -0.554 RESID 24 (M): N 120.657 120.657 115.956 4.701 RESID 24 (M): HA 4.077 4.077 4.521 -0.444 RESID 24 (M): CB 34.035 34.035 34.595 -0.560 RESID 24 (M): H 8.219 8.219 7.269 0.950 RESID 25 (G): N 106.956 106.956 107.504 -0.548 RESID 25 (G): C 175.016 175.016 175.294 -0.278 RESID 25 (G): CA 47.771 47.771 46.436 1.335 RESID 25 (G): H 8.589 8.589 8.595 -0.006 RESID 26 (R): N 119.970 119.970 123.479 -3.509 RESID 26 (R): HA 4.216 4.216 4.435 -0.219 RESID 26 (R): C 177.966 177.966 177.969 -0.003 RESID 26 (R): CA 59.727 59.727 59.114 0.613 RESID 26 (R): CB 30.263 30.263 30.400 -0.137 RESID 26 (R): H 8.297 8.297 8.014 0.283 RESID 27 (A): N 121.499 121.499 122.172 -0.673 RESID 27 (A): HA 4.264 4.264 4.325 -0.061 RESID 27 (A): C 179.878 179.878 179.812 0.066 RESID 27 (A): CA 55.700 55.700 55.006 0.694 RESID 27 (A): CB 18.323 18.323 18.236 0.087 RESID 27 (A): H 7.816 7.816 8.446 -0.630 RESID 28 (L): N 117.285 117.285 119.378 -2.093 RESID 28 (L): HA 4.027 4.027 4.096 -0.069 RESID 28 (L): C 178.158 178.158 179.002 -0.844 RESID 28 (L): CA 58.094 58.094 57.444 0.650 RESID 28 (L): CB 42.254 42.254 41.780 0.474 RESID 28 (L): H 8.066 8.066 7.805 0.261 RESID 29 (Y): N 119.594 119.594 119.987 -0.393 RESID 29 (Y): HA 3.994 3.994 4.356 -0.362 RESID 29 (Y): C 176.382 176.382 177.717 -1.335 RESID 29 (Y): CA 62.667 62.667 61.867 0.800 RESID 29 (Y): CB 38.910 38.910 38.649 0.261 RESID 29 (Y): H 8.568 8.568 8.460 0.108 RESID 30 (N): N 116.978 116.978 117.460 -0.482 RESID 30 (N): HA 4.261 4.261 4.390 -0.129 RESID 30 (N): C 178.521 178.521 177.566 0.955 RESID 30 (N): CA 55.924 55.924 56.245 -0.321 RESID 30 (N): CB 36.463 36.463 38.786 -2.323 RESID 30 (N): H 8.290 8.290 8.045 0.245 RESID 31 (I): N 122.107 122.107 119.864 2.243 RESID 31 (I): HA 3.357 3.357 3.467 -0.110 RESID 31 (I): C 178.007 178.007 177.411 0.596 RESID 31 (I): CA 66.197 66.197 64.815 1.382 RESID 31 (I): CB 37.686 37.686 37.502 0.184 RESID 31 (I): H 8.006 8.006 8.123 -0.117 RESID 32 (G): N 107.810 107.810 107.681 0.129 RESID 32 (G): C 175.187 175.187 175.656 -0.469 RESID 32 (G): CA 48.520 48.520 46.722 1.798 RESID 32 (G): H 7.880 7.880 7.857 0.023 RESID 33 (L): N 120.587 120.587 121.887 -1.300 RESID 33 (L): HA 4.056 4.056 3.965 0.091 RESID 33 (L): C 180.635 180.635 179.068 1.567 RESID 33 (L): CA 58.151 58.151 57.605 0.546 RESID 33 (L): CB 41.677 41.677 41.589 0.088 RESID 33 (L): H 8.117 8.117 7.516 0.601 RESID 34 (E): N 120.332 120.332 118.583 1.749 RESID 34 (E): HA 3.973 3.973 3.875 0.098 RESID 34 (E): C 179.479 179.479 179.250 0.229 RESID 34 (E): CA 58.862 58.862 59.013 -0.151 RESID 34 (E): CB 29.151 29.151 28.651 0.500 RESID 34 (E): H 7.763 7.763 7.814 -0.051 RESID 35 (K): N 118.642 118.642 118.963 -0.321 RESID 35 (K): HA 3.913 3.913 3.875 0.038 RESID 35 (K): C 179.149 179.149 178.337 0.812 RESID 35 (K): CA 57.842 57.842 59.601 -1.759 RESID 35 (K): CB 30.714 30.714 32.159 -1.445 RESID 35 (K): H 8.573 8.573 7.940 0.633 RESID 36 (N): N 119.047 119.047 117.622 1.425 RESID 36 (N): HA 4.308 4.308 4.534 -0.226 RESID 36 (N): C 179.782 179.782 177.925 1.857 RESID 36 (N): CA 55.659 55.659 56.062 -0.403 RESID 36 (N): CB 38.192 38.192 38.570 -0.378 RESID 36 (N): H 8.348 8.348 8.073 0.275 RESID 37 (K): N 121.477 121.477 120.775 0.702 RESID 37 (K): HA 4.084 4.084 4.108 -0.024 RESID 37 (K): C 177.938 177.938 177.825 0.113 RESID 37 (K): CA 59.290 59.290 58.939 0.351 RESID 37 (K): CB 32.209 32.209 32.433 -0.224 RESID 37 (K): H 7.956 7.956 8.004 -0.048 RESID 38 (M): N 114.976 114.976 116.887 -1.911 RESID 38 (M): HA 4.519 4.519 4.413 0.106 RESID 38 (M): C 175.847 175.847 176.399 -0.552 RESID 38 (M): CA 55.264 55.264 55.433 -0.169 RESID 38 (M): CB 33.388 33.388 32.968 0.420 RESID 38 (M): H 7.394 7.394 7.500 -0.106 RESID 39 (G): N 107.575 107.575 107.783 -0.208 RESID 39 (G): C 174.994 174.994 174.783 0.211 RESID 39 (G): CA 45.751 45.751 45.424 0.327 RESID 39 (G): H 7.906 7.906 7.720 0.186 RESID 40 (K): N 122.563 122.563 122.488 0.075 RESID 40 (K): HA 4.736 4.736 4.417 0.319 RESID 40 (K): C 175.847 175.847 175.780 0.067 RESID 40 (K): CA 53.380 53.380 54.098 -0.718 RESID 40 (K): CB 30.422 30.422 30.273 0.149 RESID 40 (K): H 7.958 7.958 7.992 -0.034 RESID 41 (A): N 123.662 123.662 125.903 -2.241 RESID 41 (A): HA 4.135 4.135 4.110 0.025 RESID 41 (A): C 178.736 178.736 178.700 0.036 RESID 41 (A): CA 55.729 55.729 55.183 0.546 RESID 41 (A): CB 19.966 19.966 19.043 0.923 RESID 41 (A): H 7.487 7.487 7.801 -0.314 RESID 42 (R): N 118.612 118.612 118.218 0.394 RESID 42 (R): HA 4.000 4.000 4.020 -0.020 RESID 42 (R): C 178.901 178.901 178.259 0.642 RESID 42 (R): CA 58.797 58.797 59.027 -0.230 RESID 42 (R): CB 28.874 28.874 29.362 -0.488 RESID 42 (R): H 8.864 8.864 8.679 0.185 RESID 43 (E): N 120.194 120.194 117.861 2.333 RESID 43 (E): HA 4.123 4.123 4.129 -0.006 RESID 43 (E): C 178.901 178.901 178.347 0.554 RESID 43 (E): CA 59.438 59.438 59.177 0.261 RESID 43 (E): CB 29.934 29.934 29.258 0.676 RESID 43 (E): H 8.062 8.062 8.656 -0.594 RESID 44 (A): N 121.369 121.369 122.587 -1.218 RESID 44 (A): HA 3.573 3.573 3.533 0.040 RESID 44 (A): C 177.911 177.911 178.959 -1.048 RESID 44 (A): CA 55.762 55.762 54.873 0.889 RESID 44 (A): CB 18.548 18.548 18.079 0.469 RESID 44 (A): H 8.627 8.627 7.533 1.094 RESID 45 (A): N 117.108 117.108 119.775 -2.667 RESID 45 (A): HA 4.085 4.085 4.113 -0.028 RESID 45 (A): C 178.078 178.078 179.631 -1.553 RESID 45 (A): CA 55.576 55.576 55.338 0.238 RESID 45 (A): CB 17.440 17.440 18.224 -0.783 RESID 45 (A): H 8.310 8.310 7.910 0.400 RESID 46 (E): N 115.941 115.941 119.314 -3.373 RESID 46 (E): HA 3.919 3.919 4.140 -0.221 RESID 46 (E): C 179.341 179.341 179.269 0.072 RESID 46 (E): CA 59.757 59.757 59.481 0.276 RESID 46 (E): CB 29.137 29.137 29.256 -0.119 RESID 46 (E): H 7.451 7.451 7.882 -0.431 RESID 47 (Y): N 117.925 117.925 118.855 -0.930 RESID 47 (Y): HA 3.845 3.845 4.250 -0.405 RESID 47 (Y): C 178.544 178.544 178.635 -0.091 RESID 47 (Y): CA 64.664 64.664 61.173 3.491 RESID 47 (Y): CB 37.314 37.314 38.073 -0.759 RESID 47 (Y): H 7.746 7.746 7.755 -0.009 RESID 48 (F): N 118.758 118.758 118.978 -0.220 RESID 48 (F): HA 4.748 4.748 4.420 0.328 RESID 48 (F): C 178.227 178.227 178.010 0.217 RESID 48 (F): CA 59.553 59.553 59.988 -0.435 RESID 48 (F): CB 38.149 38.149 38.289 -0.140 RESID 48 (F): H 9.054 9.054 8.437 0.617 RESID 49 (F): N 120.234 120.234 121.786 -1.552 RESID 49 (F): HA 4.498 4.498 4.339 0.159 RESID 49 (F): C 176.645 176.645 177.121 -0.476 RESID 49 (F): CA 61.221 61.221 60.779 0.442 RESID 49 (F): CB 40.289 40.289 39.081 1.208 RESID 49 (F): H 8.981 8.981 8.116 0.865 RESID 50 (R): N 117.925 117.925 118.786 -0.861 RESID 50 (R): HA 3.780 3.780 3.714 0.066 RESID 50 (R): C 179.369 179.369 178.529 0.840 RESID 50 (R): CA 59.829 59.829 59.560 0.269 RESID 50 (R): CB 30.523 30.523 29.738 0.784 RESID 50 (R): H 8.450 8.450 8.262 0.188 RESID 51 (A): N 120.897 120.897 121.729 -0.832 RESID 51 (A): HA 3.716 3.716 4.000 -0.284 RESID 51 (A): C 177.085 177.085 179.106 -2.021 RESID 51 (A): CA 55.098 55.098 54.990 0.108 RESID 51 (A): CB 17.266 17.266 18.461 -1.195 RESID 51 (A): H 8.697 8.697 7.933 0.764 RESID 52 (A): N 120.007 120.007 121.540 -1.533 RESID 52 (A): HA 4.069 4.069 4.336 -0.267 RESID 52 (A): C 178.067 178.067 179.948 -1.881 RESID 52 (A): CA 56.108 56.108 55.024 1.084 RESID 52 (A): CB 17.253 17.253 18.672 -1.419 RESID 52 (A): H 8.483 8.483 7.824 0.659 RESID 53 (I): N 116.864 116.864 119.422 -2.558 RESID 53 (I): HA 3.183 3.183 3.304 -0.121 RESID 53 (I): C 178.323 178.323 177.751 0.572 RESID 53 (I): CA 65.765 65.765 65.261 0.504 RESID 53 (I): CB 38.476 38.476 37.537 0.939 RESID 53 (I): H 8.033 8.033 8.170 -0.137 RESID 54 (V): N 119.604 119.604 119.922 -0.318 RESID 54 (V): HA 3.491 3.491 3.545 -0.054 RESID 54 (V): C 178.200 178.200 178.386 -0.186 RESID 54 (V): CA 66.376 66.376 66.002 0.374 RESID 54 (V): CB 31.408 31.408 30.777 0.631 RESID 54 (V): H 7.126 7.126 7.421 -0.295 RESID 55 (F): N 118.386 118.386 117.462 0.924 RESID 55 (F): HA 4.536 4.536 4.137 0.399 RESID 55 (F): C 178.571 178.571 177.781 0.790 RESID 55 (F): CA 59.487 59.487 61.192 -1.705 RESID 55 (F): CB 38.157 38.157 37.742 0.415 RESID 55 (F): H 9.061 9.061 8.031 1.030 RESID 56 (Y): N 119.488 119.488 120.709 -1.221 RESID 56 (Y): HA 4.351 4.351 3.943 0.408 RESID 56 (Y): C 178.871 178.871 176.999 1.872 RESID 56 (Y): CA 59.494 59.494 60.882 -1.388 RESID 56 (Y): CB 37.803 37.803 38.231 -0.428 RESID 56 (Y): H 8.975 8.975 7.913 1.062 RESID 57 (K): N 121.083 121.083 116.309 4.774 RESID 57 (K): HA 3.463 3.463 3.654 -0.191 RESID 57 (K): C 178.103 178.103 177.745 0.358 RESID 57 (K): CA 58.845 58.845 57.869 0.976 RESID 57 (K): CB 31.725 31.725 32.095 -0.370 RESID 57 (K): H 7.753 7.753 7.627 0.126 RESID 58 (E): N 114.098 114.098 117.786 -3.688 RESID 58 (E): HA 4.157 4.157 4.268 -0.111 RESID 58 (E): C 175.655 175.655 176.619 -0.964 RESID 58 (E): CA 55.134 55.134 56.100 -0.966 RESID 58 (E): CB 29.640 29.640 30.018 -0.378 RESID 58 (E): H 7.849 7.849 7.992 -0.143 RESID 59 (H): N 115.781 115.781 113.802 1.979 RESID 59 (H): HA 4.210 4.210 4.429 -0.219 RESID 59 (H): C 173.784 173.784 174.420 -0.636 RESID 59 (H): CA 56.411 56.411 56.905 -0.494 RESID 59 (H): CB 25.838 25.838 27.125 -1.287 RESID 59 (H): H 7.659 7.659 7.351 0.308 RESID 60 (D): N 118.780 118.780 120.335 -1.555 RESID 60 (D): HA 4.859 4.859 4.747 0.112 RESID 60 (D): C 175.847 175.847 176.891 -1.044 RESID 60 (D): CA 51.803 51.803 52.960 -1.157 RESID 60 (D): CB 40.131 40.131 40.636 -0.505 RESID 60 (D): H 8.660 8.660 8.217 0.443 RESID 61 (T): N 118.884 118.884 121.126 -2.242 RESID 61 (T): HA 3.763 3.763 4.052 -0.289 RESID 61 (T): C 175.886 175.886 176.108 -0.222 RESID 61 (T): CA 66.159 66.159 66.830 -0.671 RESID 61 (T): CB 68.168 68.168 68.836 -0.668 RESID 61 (T): H 7.955 7.955 8.044 -0.089 RESID 62 (D): N 121.668 121.668 121.221 0.447 RESID 62 (D): HA 4.262 4.262 4.388 -0.126 RESID 62 (D): C 178.461 178.461 178.079 0.382 RESID 62 (D): CA 57.449 57.449 57.137 0.312 RESID 62 (D): CB 40.935 40.935 40.346 0.589 RESID 62 (D): H 8.298 8.298 8.398 -0.100 RESID 63 (G): N 109.003 109.003 107.375 1.628 RESID 63 (G): C 175.517 175.517 175.703 -0.186 RESID 63 (G): CA 46.059 46.059 46.161 -0.103 RESID 63 (G): H 8.018 8.018 7.716 0.302 RESID 64 (L): N 122.504 122.504 123.081 -0.577 RESID 64 (L): HA 4.082 4.082 4.261 -0.179 RESID 64 (L): C 177.333 177.333 178.264 -0.931 RESID 64 (L): CA 58.493 58.493 57.287 1.206 RESID 64 (L): CB 42.107 42.107 41.849 0.258 RESID 64 (L): H 8.073 8.073 7.954 0.119 RESID 65 (R): N 118.626 118.626 119.107 -0.481 RESID 65 (R): HA 3.892 3.892 3.884 0.008 RESID 65 (R): C 179.045 179.045 178.412 0.633 RESID 65 (R): CA 59.855 59.855 59.961 -0.106 RESID 65 (R): CB 29.935 29.935 30.042 -0.107 RESID 65 (R): H 8.491 8.491 8.104 0.387 RESID 66 (R): N 119.009 119.009 119.057 -0.048 RESID 66 (R): HA 3.967 3.967 3.979 -0.012 RESID 66 (R): C 178.943 178.943 178.294 0.649 RESID 66 (R): CA 59.213 59.213 59.318 -0.104 RESID 66 (R): CB 29.551 29.551 29.948 -0.397 RESID 66 (R): H 7.601 7.601 7.633 -0.032 RESID 67 (A): N 122.174 122.174 120.776 1.398 RESID 67 (A): HA 4.177 4.177 4.370 -0.193 RESID 67 (A): C 178.654 178.654 179.558 -0.904 RESID 67 (A): CA 56.094 56.094 54.718 1.377 RESID 67 (A): CB 17.879 17.879 18.418 -0.539 RESID 67 (A): H 8.681 8.681 8.135 0.546 RESID 68 (A): N 119.208 119.208 121.640 -2.432 RESID 68 (A): HA 3.951 3.951 4.024 -0.073 RESID 68 (A): C 179.562 179.562 179.251 0.311 RESID 68 (A): CA 55.565 55.565 55.087 0.478 RESID 68 (A): CB 17.841 17.841 18.360 -0.519 RESID 68 (A): H 9.060 9.060 8.181 0.879 RESID 69 (K): N 119.434 119.434 119.119 0.315 RESID 69 (K): HA 3.990 3.990 4.056 -0.066 RESID 69 (K): C 178.929 178.929 178.737 0.192 RESID 69 (K): CA 59.535 59.535 58.676 0.859 RESID 69 (K): CB 32.110 32.110 32.148 -0.038 RESID 69 (K): H 7.997 7.997 8.213 -0.216 RESID 70 (S): N 116.406 116.406 115.696 0.710 RESID 70 (S): HA 3.908 3.908 4.064 -0.156 RESID 70 (S): C 175.957 175.957 176.278 -0.321 RESID 70 (S): CA 62.776 62.776 61.237 1.539 RESID 70 (S): CB 60.389 60.389 62.245 -1.856 RESID 70 (S): H 8.105 8.105 7.931 0.174 RESID 71 (L): N 123.712 123.712 123.223 0.489 RESID 71 (L): HA 4.081 4.081 4.184 -0.103 RESID 71 (L): C 176.893 176.893 178.060 -1.167 RESID 71 (L): CA 58.977 58.977 58.274 0.703 RESID 71 (L): CB 42.444 42.444 41.964 0.480 RESID 71 (L): H 8.315 8.315 7.863 0.452 RESID 72 (K): N 117.431 117.431 117.498 -0.067 RESID 72 (K): HA 3.862 3.862 4.002 -0.140 RESID 72 (K): C 179.617 179.617 178.951 0.666 RESID 72 (K): CA 59.540 59.540 59.309 0.230 RESID 72 (K): CB 31.990 31.990 31.704 0.286 RESID 72 (K): H 7.785 7.785 7.611 0.174 RESID 73 (E): N 117.402 117.402 119.911 -2.509 RESID 73 (E): HA 4.019 4.019 4.129 -0.110 RESID 73 (E): C 178.475 178.475 178.730 -0.255 RESID 73 (E): CA 58.645 58.645 58.403 0.242 RESID 73 (E): CB 29.409 29.409 28.923 0.486 RESID 73 (E): H 7.920 7.920 8.220 -0.300 RESID 74 (A): N 122.211 122.211 122.010 0.201 RESID 74 (A): HA 4.319 4.319 4.232 0.086 RESID 74 (A): C 178.839 178.839 179.727 -0.888 RESID 74 (A): CA 54.378 54.378 54.877 -0.499 RESID 74 (A): CB 17.530 17.530 18.738 -1.208 RESID 74 (A): H 8.010 8.010 7.819 0.191 RESID 75 (I): N 113.486 113.486 117.986 -4.500 RESID 75 (I): HA 3.415 3.415 3.867 -0.452 RESID 75 (I): C 177.333 177.333 178.405 -1.072 RESID 75 (I): CA 65.814 65.814 63.208 2.606 RESID 75 (I): CB 38.197 38.197 36.982 1.215 RESID 75 (I): H 7.405 7.405 7.923 -0.518 RESID 76 (T): N 105.977 105.977 111.603 -5.626 RESID 76 (T): HA 3.963 3.963 4.133 -0.170 RESID 76 (T): C 174.609 174.609 175.249 -0.640 RESID 76 (T): CA 63.773 63.773 64.242 -0.469 RESID 76 (T): CB 68.757 68.757 68.782 -0.025 RESID 76 (T): H 7.217 7.217 7.810 -0.593 RESID 77 (A): N 122.534 122.534 123.183 -0.649 RESID 77 (A): HA 4.417 4.417 4.473 -0.056 RESID 77 (A): C 177.085 177.085 177.821 -0.736 RESID 77 (A): CA 51.628 51.628 51.942 -0.314 RESID 77 (A): CB 19.781 19.781 19.717 0.064 RESID 77 (A): H 7.486 7.486 7.132 0.354 RESID 78 (I): N 123.223 123.223 121.772 1.451 RESID 78 (I): HA 4.212 4.212 4.142 0.070 RESID 78 (I): C 174.939 174.939 173.684 1.255 RESID 78 (I): CA 59.798 59.798 59.341 0.457 RESID 78 (I): CB 39.616 39.616 37.873 1.744 RESID 78 (I): H 7.428 7.428 7.352 0.076 RESID 79 (P): HA 4.438 4.438 4.436 0.002 RESID 79 (P): CA 64.085 64.085 62.680 1.405 RESID 79 (P): CB 32.309 32.309 32.369 -0.060 RESID 83 (G): N 105.726 105.726 115.103 -9.377 RESID 83 (G): C 175.765 175.765 175.668 0.097 RESID 83 (G): CA 46.491 46.491 46.749 -0.258 RESID 83 (G): H 7.613 7.613 8.732 -1.119 RESID 84 (R): HA 3.884 3.884 4.069 -0.185 RESID 84 (R): CA 60.321 60.321 58.135 2.186 RESID 84 (R): CB 30.827 30.827 30.140 0.687 RESID 86 (E): HA 3.984 3.984 4.308 -0.324 RESID 86 (E): C 179.163 179.163 178.031 1.132 RESID 86 (E): CA 59.196 59.196 57.575 1.621 RESID 86 (E): CB 28.928 28.928 29.758 -0.830 RESID 86 (E): H 7.965 7.965 7.733 0.232 RESID 87 (A): N 122.092 122.092 123.662 -1.570 RESID 87 (A): HA 4.199 4.199 3.970 0.229 RESID 87 (A): C 178.980 178.980 179.137 -0.157 RESID 87 (A): CA 54.669 54.669 54.797 -0.128 RESID 87 (A): CB 18.413 18.413 18.235 0.178 RESID 87 (A): H 8.108 8.108 7.534 0.574 RESID 88 (K): N 118.808 118.808 119.025 -0.217 RESID 88 (K): HA 3.893 3.893 3.907 -0.014 RESID 88 (K): C 179.341 179.341 177.998 1.343 RESID 88 (K): CA 60.003 60.003 59.452 0.551 RESID 88 (K): CB 32.226 32.226 32.259 -0.033 RESID 88 (K): H 8.501 8.501 7.851 0.650 RESID 89 (E): N 119.454 119.454 118.827 0.627 RESID 89 (E): HA 3.995 3.995 3.956 0.039 RESID 89 (E): C 179.017 179.017 178.663 0.354 RESID 89 (E): CA 58.943 58.943 59.169 -0.226 RESID 89 (E): CB 28.832 28.832 29.354 -0.522 RESID 89 (E): H 7.544 7.544 7.733 -0.189 RESID 90 (M): N 119.262 119.262 117.806 1.456 RESID 90 (M): HA 3.284 3.284 3.534 -0.250 RESID 90 (M): C 177.003 177.003 177.926 -0.923 RESID 90 (M): CA 59.168 59.168 57.988 1.180 RESID 90 (M): CB 33.468 33.468 31.834 1.634 RESID 90 (M): H 7.600 7.600 7.278 0.322 RESID 91 (A): N 120.041 120.041 122.935 -2.894 RESID 91 (A): HA 3.868 3.868 3.921 -0.053 RESID 91 (A): C 179.039 179.039 179.268 -0.229 RESID 91 (A): CA 55.030 55.030 55.329 -0.299 RESID 91 (A): CB 18.084 18.084 18.028 0.056 RESID 91 (A): H 8.212 8.212 7.548 0.664 RESID 92 (K): N 118.442 118.442 117.784 0.658 RESID 92 (K): HA 3.922 3.922 4.068 -0.146 RESID 92 (K): C 178.874 178.874 179.085 -0.211 RESID 92 (K): CA 59.121 59.121 59.117 0.004 RESID 92 (K): CB 32.243 32.243 32.102 0.141 RESID 92 (K): H 7.819 7.819 7.789 0.030 RESID 93 (K): N 119.228 119.228 118.980 0.248 RESID 93 (K): HA 3.577 3.577 3.606 -0.029 RESID 93 (K): C 176.618 176.618 178.077 -1.459 RESID 93 (K): CA 58.126 58.126 58.586 -0.459 RESID 93 (K): CB 31.145 31.145 31.660 -0.515 RESID 93 (K): H 7.449 7.449 7.381 0.068 RESID 94 (A): N 117.825 117.825 120.210 -2.385 RESID 94 (A): HA 3.781 3.781 3.763 0.018 RESID 94 (A): C 178.736 178.736 179.596 -0.860 RESID 94 (A): CA 54.878 54.878 54.825 0.053 RESID 94 (A): CB 17.243 17.243 18.229 -0.986 RESID 94 (A): H 7.698 7.698 7.644 0.054 RESID 95 (E): N 115.361 115.361 118.730 -3.369 RESID 95 (E): HA 3.909 3.909 3.940 -0.031 RESID 95 (E): C 178.984 178.984 179.144 -0.160 RESID 95 (E): CA 59.380 59.380 59.482 -0.102 RESID 95 (E): CB 29.476 29.476 29.431 0.045 RESID 95 (E): H 7.907 7.907 7.699 0.208 RESID 96 (E): N 121.608 121.608 119.410 2.198 RESID 96 (E): HA 3.949 3.949 4.045 -0.096 RESID 96 (E): C 180.249 180.249 179.260 0.989 RESID 96 (E): CA 59.197 59.197 59.051 0.146 RESID 96 (E): CB 28.880 28.880 28.962 -0.082 RESID 96 (E): H 7.815 7.815 7.919 -0.104 RESID 97 (W): N 122.511 122.511 119.466 3.045 RESID 97 (W): HA 4.398 4.398 4.332 0.066 RESID 97 (W): C 178.007 178.007 178.636 -0.629 RESID 97 (W): CA 57.736 57.736 58.641 -0.905 RESID 97 (W): CB 27.978 27.978 28.039 -0.061 RESID 97 (W): H 8.069 8.069 8.068 0.001 RESID 98 (L): N 119.235 119.235 121.342 -2.107 RESID 98 (L): HA 4.083 4.083 4.090 -0.007 RESID 98 (L): C 178.599 178.599 178.687 -0.088 RESID 98 (L): CA 57.654 57.654 58.221 -0.567 RESID 98 (L): CB 41.965 41.965 41.477 0.488 RESID 98 (L): H 8.077 8.077 7.719 0.358 RESID 99 (Q): N 117.609 117.609 116.900 0.709 RESID 99 (Q): HA 4.116 4.116 4.098 0.018 RESID 99 (Q): C 177.636 177.636 177.655 -0.019 RESID 99 (Q): CA 57.720 57.720 57.759 -0.039 RESID 99 (Q): CB 28.246 28.246 28.158 0.088 RESID 99 (Q): H 8.077 8.077 8.222 -0.145 RESID 100 (A): N 122.106 122.106 121.351 0.755 RESID 100 (A): HA 4.305 4.305 4.222 0.083 RESID 100 (A): C 179.424 179.424 179.505 -0.081 RESID 100 (A): CA 54.053 54.053 54.495 -0.441 RESID 100 (A): CB 18.553 18.553 19.090 -0.537 RESID 100 (A): H 7.944 7.944 7.521 0.423 RESID 101 (E): N 117.817 117.817 117.089 0.728 RESID 101 (E): HA 4.356 4.356 4.271 0.085 RESID 101 (E): C 177.415 177.415 178.046 -0.631 RESID 101 (E): CA 57.013 57.013 57.700 -0.687 RESID 101 (E): CB 30.399 30.399 30.113 0.285 RESID 101 (E): H 8.162 8.162 8.093 0.069 RESID 102 (Q): N 118.194 118.194 119.431 -1.237 RESID 102 (Q): HA 4.334 4.334 4.304 0.030 RESID 102 (Q): C 175.755 175.755 175.654 0.101 RESID 102 (Q): CA 56.327 56.327 55.182 1.145 RESID 102 (Q): CB 29.294 29.294 27.688 1.606 RESID 102 (Q): H 8.094 8.094 7.919 0.175 RESID 103 (N): N 119.032 119.032 123.675 -4.643 RESID 103 (N): HA 4.790 4.790 4.514 0.276 RESID 103 (N): C 173.949 173.949 175.618 -1.669 RESID 103 (N): CA 53.029 53.029 53.935 -0.906 RESID 103 (N): CB 39.050 39.050 39.592 -0.542 RESID 103 (N): H 8.149 8.149 8.363 -0.214 N HA C CA CB H RESID 3 (E): -0.236 0.168 ----- -1.913 0.223 0.350 RESID 4 (N): ----- -0.184 -1.389 -1.054 -0.557 ----- RESID 5 (I): -1.198 -0.104 ----- 1.496 1.286 0.014 RESID 6 (A): 1.773 -0.095 ----- -0.597 -0.066 0.229 RESID 7 (K): ----- 0.002 -0.352 -0.040 -0.292 ----- RESID 8 (F): 2.537 0.311 -0.181 -1.509 0.536 0.314 RESID 9 (E): ----- -0.020 ----- 0.109 0.643 ----- RESID 11 (A): 2.777 0.022 ----- 0.240 -0.508 0.530 RESID 12 (Y): ----- -0.220 ----- 0.513 -2.031 ----- RESID 13 (K): 1.517 0.106 ----- 0.872 1.915 0.048 RESID 14 (K): ----- 0.292 ----- 0.865 0.141 -0.032 RESID 15 (A): ----- 0.165 1.627 -0.205 -0.569 ----- RESID 16 (E): 3.429 -0.250 4.687 2.092 -2.557 -0.002 RESID 17 (E): 1.530 -0.378 ----- 2.445 -2.140 0.050 RESID 18 (L): ----- 0.278 ----- -0.398 -0.472 -0.826 RESID 19 (N): ----- -0.147 0.237 0.087 -0.342 ----- RESID 20 (Q): -5.725 -0.133 0.388 -0.078 -3.097 0.600 RESID 21 (G): -1.578 ----- ----- 0.317 ----- -0.589 RESID 23 (L): ----- 0.051 2.379 0.482 -0.554 ----- RESID 24 (M): 4.701 -0.444 ----- ----- -0.560 0.950 RESID 25 (G): -0.548 ----- -0.278 1.335 ----- -0.006 RESID 26 (R): -3.509 -0.219 -0.003 0.613 -0.137 0.283 RESID 27 (A): -0.673 -0.061 0.066 0.694 0.087 -0.630 RESID 28 (L): -2.093 -0.069 -0.844 0.650 0.474 0.261 RESID 29 (Y): -0.393 -0.362 -1.335 0.800 0.261 0.108 RESID 30 (N): -0.482 -0.129 0.955 -0.321 -2.323 0.245 RESID 31 (I): 2.243 -0.110 0.596 1.382 0.184 -0.117 RESID 32 (G): 0.129 ----- -0.469 1.798 ----- 0.023 RESID 33 (L): -1.300 0.091 1.567 0.546 0.088 0.601 RESID 34 (E): 1.749 0.098 0.229 -0.151 0.500 -0.051 RESID 35 (K): -0.321 0.038 0.812 -1.759 -1.445 0.633 RESID 36 (N): 1.425 -0.226 1.857 -0.403 -0.378 0.275 RESID 37 (K): 0.702 -0.024 0.113 0.351 -0.224 -0.048 RESID 38 (M): -1.911 0.106 -0.552 -0.169 0.420 -0.106 RESID 39 (G): -0.208 ----- 0.211 0.327 ----- 0.186 RESID 40 (K): 0.075 0.319 0.067 -0.718 0.149 -0.034 RESID 41 (A): -2.241 0.025 0.036 0.546 0.923 -0.314 RESID 42 (R): 0.394 -0.020 0.642 -0.230 -0.488 0.185 RESID 43 (E): 2.333 -0.006 0.554 0.261 0.676 -0.594 RESID 44 (A): -1.218 0.040 -1.048 0.889 0.469 1.094 RESID 45 (A): -2.667 -0.028 -1.553 0.238 -0.783 0.400 RESID 46 (E): -3.373 -0.221 0.072 0.276 -0.119 -0.431 RESID 47 (Y): -0.930 -0.405 -0.091 3.491 -0.759 -0.009 RESID 48 (F): -0.220 0.328 0.217 -0.435 -0.140 0.617 RESID 49 (F): -1.552 0.159 -0.476 0.442 1.208 0.865 RESID 50 (R): -0.861 0.066 0.840 0.269 0.784 0.188 RESID 51 (A): -0.832 -0.284 -2.021 0.108 -1.195 0.764 RESID 52 (A): -1.533 -0.267 -1.881 1.084 -1.419 0.659 RESID 53 (I): -2.558 -0.121 0.572 0.504 0.939 -0.137 RESID 54 (V): -0.318 -0.054 -0.186 0.374 0.631 -0.295 RESID 55 (F): 0.924 0.399 0.790 -1.705 0.415 1.030 RESID 56 (Y): -1.221 0.408 1.872 -1.388 -0.428 1.062 RESID 57 (K): 4.774 -0.191 0.358 0.976 -0.370 0.126 RESID 58 (E): -3.688 -0.111 -0.964 -0.966 -0.378 -0.143 RESID 59 (H): 1.979 -0.219 -0.636 -0.494 -1.287 0.308 RESID 60 (D): -1.555 0.112 -1.044 -1.157 -0.505 0.443 RESID 61 (T): -2.242 -0.289 -0.222 -0.671 -0.668 -0.089 RESID 62 (D): 0.447 -0.126 0.382 0.312 0.589 -0.100 RESID 63 (G): 1.628 ----- -0.186 -0.103 ----- 0.302 RESID 64 (L): -0.577 -0.179 -0.931 1.206 0.258 0.119 RESID 65 (R): -0.481 0.008 0.633 -0.106 -0.107 0.387 RESID 66 (R): -0.048 -0.012 0.649 -0.104 -0.397 -0.032 RESID 67 (A): 1.398 -0.193 -0.904 1.377 -0.539 0.546 RESID 68 (A): -2.432 -0.073 0.311 0.478 -0.519 0.879 RESID 69 (K): 0.315 -0.066 0.192 0.859 -0.038 -0.216 RESID 70 (S): 0.710 -0.156 -0.321 1.539 -1.856 0.174 RESID 71 (L): 0.489 -0.103 -1.167 0.703 0.480 0.452 RESID 72 (K): -0.067 -0.140 0.666 0.230 0.286 0.174 RESID 73 (E): -2.509 -0.110 -0.255 0.242 0.486 -0.300 RESID 74 (A): 0.201 0.086 -0.888 -0.499 -1.208 0.191 RESID 75 (I): -4.500 -0.452 -1.072 2.606 1.215 -0.518 RESID 76 (T): -5.626 -0.170 -0.640 -0.469 -0.025 -0.593 RESID 77 (A): -0.649 -0.056 -0.736 -0.314 0.064 0.354 RESID 78 (I): 1.451 0.070 1.255 0.457 1.744 0.076 RESID 79 (P): ----- 0.002 ----- 1.405 -0.060 ----- RESID 83 (G): -9.377 ----- 0.097 -0.258 ----- -1.119 RESID 84 (R): ----- -0.185 ----- 2.186 0.687 ----- RESID 86 (E): ----- -0.324 1.132 1.621 -0.830 0.232 RESID 87 (A): -1.570 0.229 -0.157 -0.128 0.178 0.574 RESID 88 (K): -0.217 -0.014 1.343 0.551 -0.033 0.650 RESID 89 (E): 0.627 0.039 0.354 -0.226 -0.522 -0.189 RESID 90 (M): 1.456 -0.250 -0.923 1.180 1.634 0.322 RESID 91 (A): -2.894 -0.053 -0.229 -0.299 0.056 0.664 RESID 92 (K): 0.658 -0.146 -0.211 0.004 0.141 0.030 RESID 93 (K): 0.248 -0.029 -1.459 -0.459 -0.515 0.068 RESID 94 (A): -2.385 0.018 -0.860 0.053 -0.986 0.054 RESID 95 (E): -3.369 -0.031 -0.160 -0.102 0.045 0.208 RESID 96 (E): 2.198 -0.096 0.989 0.146 -0.082 -0.104 RESID 97 (W): 3.045 0.066 -0.629 -0.905 -0.061 0.001 RESID 98 (L): -2.107 -0.007 -0.088 -0.567 0.488 0.358 RESID 99 (Q): 0.709 0.018 -0.019 -0.039 0.088 -0.145 RESID 100 (A): 0.755 0.083 -0.081 -0.441 -0.537 0.423 RESID 101 (E): 0.728 0.085 -0.631 -0.687 0.285 0.069 RESID 102 (Q): -1.237 0.030 0.101 1.145 1.606 0.175 RESID 103 (N): -4.643 0.276 -1.669 -0.906 -0.542 -0.214 DATA CS_STAT_INFO N RMS: 2.344 ppm Count: 83 Average Difference: 0.480 +/- 2.308 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 102 Average Difference: 0.048 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 82 Average Difference: 0.004 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 95 Average Difference: -0.251 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 0.910 ppm Count: 90 Average Difference: 0.145 +/- 0.904 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 86 Average Difference: -0.150 +/- 0.419 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.774 -0.200 RESID 2 (D): C 176.630 176.630 176.773 -0.143 RESID 2 (D): CA 55.042 55.042 54.064 0.978 RESID 2 (D): CB 40.901 40.901 41.544 -0.643 RESID 3 (E): N 121.683 121.683 121.792 -0.109 RESID 3 (E): HA 4.180 4.180 4.078 0.102 RESID 3 (E): CA 57.896 57.896 59.613 -1.717 RESID 3 (E): CB 29.407 29.407 29.043 0.364 RESID 3 (E): H 8.889 8.889 8.505 0.384 RESID 4 (N): HA 4.445 4.445 4.503 -0.058 RESID 4 (N): C 176.095 176.095 177.098 -1.003 RESID 4 (N): CA 54.645 54.645 55.586 -0.941 RESID 4 (N): CB 37.806 37.806 38.002 -0.196 RESID 5 (I): N 119.355 119.355 120.563 -1.208 RESID 5 (I): HA 3.877 3.877 3.790 0.087 RESID 5 (I): CA 64.081 64.081 63.780 0.301 RESID 5 (I): CB 37.691 37.691 37.587 0.104 RESID 5 (I): H 8.018 8.018 7.952 0.066 RESID 6 (A): N 123.430 123.430 121.664 1.766 RESID 6 (A): HA 4.249 4.249 4.235 0.014 RESID 6 (A): CA 54.171 54.171 54.784 -0.613 RESID 6 (A): CB 18.244 18.244 18.110 0.134 RESID 6 (A): H 8.041 8.041 7.665 0.376 RESID 7 (K): HA 4.030 4.030 3.911 0.119 RESID 7 (K): C 178.778 178.778 178.688 0.090 RESID 7 (K): CA 58.754 58.754 59.347 -0.593 RESID 7 (K): CB 32.013 32.013 32.080 -0.067 RESID 8 (F): N 120.439 120.439 117.342 3.097 RESID 8 (F): HA 4.674 4.674 4.427 0.247 RESID 8 (F): C 177.470 177.470 178.323 -0.853 RESID 8 (F): CA 59.155 59.155 60.641 -1.486 RESID 8 (F): CB 39.276 39.276 38.936 0.340 RESID 8 (F): H 7.908 7.908 7.668 0.240 RESID 9 (E): HA 4.129 4.129 4.143 -0.014 RESID 9 (E): CA 59.112 59.112 58.886 0.226 RESID 9 (E): CB 29.794 29.794 29.303 0.491 RESID 11 (A): N 122.712 122.712 119.627 3.085 RESID 11 (A): HA 4.206 4.206 4.167 0.039 RESID 11 (A): CA 54.170 54.170 53.641 0.529 RESID 11 (A): CB 18.261 18.261 19.215 -0.954 RESID 11 (A): H 7.945 7.945 7.566 0.379 RESID 12 (Y): HA 4.121 4.121 4.440 -0.319 RESID 12 (Y): CA 59.166 59.166 58.261 0.905 RESID 12 (Y): CB 38.000 38.000 37.548 0.452 RESID 13 (K): N 120.452 120.452 126.239 -5.787 RESID 13 (K): HA 4.040 4.040 4.350 -0.310 RESID 13 (K): CA 57.813 57.813 55.854 1.959 RESID 13 (K): CB 32.327 32.327 32.238 0.089 RESID 13 (K): H 8.017 8.017 7.919 0.098 RESID 14 (K): HA 4.154 4.154 4.318 -0.164 RESID 14 (K): CA 57.675 57.675 56.804 0.871 RESID 14 (K): CB 32.196 32.196 31.984 0.212 RESID 14 (K): H 8.011 8.011 8.377 -0.366 RESID 15 (A): HA 4.272 4.272 4.013 0.259 RESID 15 (A): C 179.056 179.056 179.336 -0.280 RESID 15 (A): CA 53.971 53.971 54.770 -0.799 RESID 15 (A): CB 18.684 18.684 18.733 -0.049 RESID 16 (E): N 120.136 120.136 116.876 3.260 RESID 16 (E): HA 4.215 4.215 4.171 0.044 RESID 16 (E): C 179.176 179.176 177.729 1.447 RESID 16 (E): CA 58.499 58.499 58.383 0.116 RESID 16 (E): CB 29.915 29.915 29.525 0.390 RESID 16 (E): H 8.599 8.599 8.781 -0.182 RESID 17 (E): N 120.683 120.683 119.495 1.188 RESID 17 (E): HA 4.074 4.074 4.414 -0.340 RESID 17 (E): CA 58.104 58.104 56.418 1.686 RESID 17 (E): CB 29.718 29.718 31.020 -1.302 RESID 17 (E): H 8.009 8.009 7.535 0.474 RESID 18 (L): HA 4.330 4.330 4.394 -0.064 RESID 18 (L): CA 54.498 54.498 54.252 0.246 RESID 18 (L): CB 41.969 41.969 42.743 -0.774 RESID 18 (L): H 7.614 7.614 7.795 -0.181 RESID 19 (N): HA 4.409 4.409 4.522 -0.113 RESID 19 (N): C 174.609 174.609 174.778 -0.169 RESID 19 (N): CA 53.676 53.676 54.470 -0.794 RESID 19 (N): CB 37.825 37.825 38.066 -0.240 RESID 20 (Q): N 118.736 118.736 122.352 -3.616 RESID 20 (Q): HA 4.460 4.460 4.470 -0.010 RESID 20 (Q): C 176.659 176.659 177.027 -0.368 RESID 20 (Q): CA 54.688 54.688 55.900 -1.212 RESID 20 (Q): CB 28.164 28.164 30.297 -2.133 RESID 20 (Q): H 8.340 8.340 8.154 0.186 RESID 21 (G): N 111.864 111.864 109.026 2.838 RESID 21 (G): CA 47.053 47.053 46.452 0.601 RESID 21 (G): H 8.455 8.455 8.444 0.011 RESID 23 (L): HA 4.263 4.263 4.220 0.043 RESID 23 (L): C 179.620 179.620 177.021 2.599 RESID 23 (L): CA 56.394 56.394 54.953 1.440 RESID 23 (L): CB 41.551 41.551 41.571 -0.020 RESID 24 (M): N 120.657 120.657 116.183 4.474 RESID 24 (M): HA 4.077 4.077 4.447 -0.370 RESID 24 (M): CB 34.035 34.035 34.655 -0.620 RESID 24 (M): H 8.219 8.219 7.545 0.674 RESID 25 (G): N 106.956 106.956 108.699 -1.743 RESID 25 (G): C 175.016 175.016 175.433 -0.417 RESID 25 (G): CA 47.771 47.771 46.284 1.487 RESID 25 (G): H 8.589 8.589 8.463 0.126 RESID 26 (R): N 119.970 119.970 122.853 -2.883 RESID 26 (R): HA 4.216 4.216 4.322 -0.106 RESID 26 (R): C 177.966 177.966 177.614 0.352 RESID 26 (R): CA 59.727 59.727 59.301 0.426 RESID 26 (R): CB 30.263 30.263 30.252 0.011 RESID 26 (R): H 8.297 8.297 7.683 0.614 RESID 27 (A): N 121.499 121.499 121.502 -0.003 RESID 27 (A): HA 4.264 4.264 4.226 0.038 RESID 27 (A): C 179.878 179.878 179.940 -0.062 RESID 27 (A): CA 55.700 55.700 54.956 0.744 RESID 27 (A): CB 18.323 18.323 18.131 0.192 RESID 27 (A): H 7.816 7.816 8.352 -0.536 RESID 28 (L): N 117.285 117.285 118.678 -1.393 RESID 28 (L): HA 4.027 4.027 3.991 0.036 RESID 28 (L): C 178.158 178.158 178.922 -0.764 RESID 28 (L): CA 58.094 58.094 57.322 0.772 RESID 28 (L): CB 42.254 42.254 41.875 0.379 RESID 28 (L): H 8.066 8.066 7.700 0.366 RESID 29 (Y): N 119.594 119.594 120.500 -0.906 RESID 29 (Y): HA 3.994 3.994 4.272 -0.278 RESID 29 (Y): C 176.382 176.382 177.600 -1.218 RESID 29 (Y): CA 62.667 62.667 61.830 0.837 RESID 29 (Y): CB 38.910 38.910 38.519 0.391 RESID 29 (Y): H 8.568 8.568 8.192 0.376 RESID 30 (N): N 116.978 116.978 116.865 0.113 RESID 30 (N): HA 4.261 4.261 4.133 0.128 RESID 30 (N): C 178.521 178.521 177.411 1.110 RESID 30 (N): CA 55.924 55.924 56.246 -0.322 RESID 30 (N): CB 36.463 36.463 37.785 -1.322 RESID 30 (N): H 8.290 8.290 7.776 0.514 RESID 31 (I): N 122.107 122.107 120.614 1.493 RESID 31 (I): HA 3.357 3.357 3.553 -0.196 RESID 31 (I): C 178.007 178.007 177.650 0.357 RESID 31 (I): CA 66.197 66.197 65.234 0.963 RESID 31 (I): CB 37.686 37.686 37.157 0.529 RESID 31 (I): H 8.006 8.006 7.282 0.724 RESID 32 (G): N 107.810 107.810 107.804 0.006 RESID 32 (G): C 175.187 175.187 175.580 -0.393 RESID 32 (G): CA 48.520 48.520 46.723 1.797 RESID 32 (G): H 7.880 7.880 7.838 0.042 RESID 33 (L): N 120.587 120.587 121.816 -1.229 RESID 33 (L): HA 4.056 4.056 4.002 0.054 RESID 33 (L): C 180.635 180.635 179.302 1.333 RESID 33 (L): CA 58.151 58.151 57.678 0.473 RESID 33 (L): CB 41.677 41.677 41.552 0.125 RESID 33 (L): H 8.117 8.117 7.607 0.510 RESID 34 (E): N 120.332 120.332 119.090 1.242 RESID 34 (E): HA 3.973 3.973 4.022 -0.049 RESID 34 (E): C 179.479 179.479 179.204 0.275 RESID 34 (E): CA 58.862 58.862 59.146 -0.284 RESID 34 (E): CB 29.151 29.151 28.913 0.238 RESID 34 (E): H 7.763 7.763 7.795 -0.032 RESID 35 (K): N 118.642 118.642 119.527 -0.885 RESID 35 (K): HA 3.913 3.913 3.994 -0.081 RESID 35 (K): C 179.149 179.149 178.747 0.402 RESID 35 (K): CA 57.842 57.842 59.133 -1.291 RESID 35 (K): CB 30.714 30.714 32.043 -1.329 RESID 35 (K): H 8.573 8.573 7.919 0.654 RESID 36 (N): N 119.047 119.047 116.759 2.288 RESID 36 (N): HA 4.308 4.308 4.491 -0.183 RESID 36 (N): C 179.782 179.782 177.675 2.107 RESID 36 (N): CA 55.659 55.659 55.785 -0.126 RESID 36 (N): CB 38.192 38.192 38.631 -0.439 RESID 36 (N): H 8.348 8.348 8.176 0.172 RESID 37 (K): N 121.477 121.477 119.958 1.519 RESID 37 (K): HA 4.084 4.084 4.142 -0.058 RESID 37 (K): C 177.938 177.938 178.518 -0.580 RESID 37 (K): CA 59.290 59.290 58.220 1.070 RESID 37 (K): CB 32.209 32.209 32.228 -0.019 RESID 37 (K): H 7.956 7.956 7.673 0.283 RESID 38 (M): N 114.976 114.976 116.333 -1.357 RESID 38 (M): HA 4.519 4.519 4.434 0.085 RESID 38 (M): C 175.847 175.847 176.845 -0.998 RESID 38 (M): CA 55.264 55.264 56.075 -0.811 RESID 38 (M): CB 33.388 33.388 33.256 0.132 RESID 38 (M): H 7.394 7.394 7.725 -0.331 RESID 39 (G): N 107.575 107.575 106.706 0.869 RESID 39 (G): C 174.994 174.994 174.990 0.004 RESID 39 (G): CA 45.751 45.751 45.169 0.583 RESID 39 (G): H 7.906 7.906 7.452 0.454 RESID 40 (K): N 122.563 122.563 122.265 0.298 RESID 40 (K): HA 4.736 4.736 4.378 0.358 RESID 40 (K): C 175.847 175.847 175.721 0.126 RESID 40 (K): CA 53.380 53.380 54.178 -0.798 RESID 40 (K): CB 30.422 30.422 30.007 0.415 RESID 40 (K): H 7.958 7.958 8.084 -0.126 RESID 41 (A): N 123.662 123.662 124.333 -0.671 RESID 41 (A): HA 4.135 4.135 4.238 -0.103 RESID 41 (A): C 178.736 178.736 179.090 -0.354 RESID 41 (A): CA 55.729 55.729 54.878 0.851 RESID 41 (A): CB 19.966 19.966 18.952 1.014 RESID 41 (A): H 7.487 7.487 8.032 -0.545 RESID 42 (R): N 118.612 118.612 119.334 -0.722 RESID 42 (R): HA 4.000 4.000 4.001 -0.001 RESID 42 (R): C 178.901 178.901 178.107 0.794 RESID 42 (R): CA 58.797 58.797 58.929 -0.132 RESID 42 (R): CB 28.874 28.874 29.483 -0.609 RESID 42 (R): H 8.864 8.864 8.728 0.136 RESID 43 (E): N 120.194 120.194 119.112 1.082 RESID 43 (E): HA 4.123 4.123 4.277 -0.154 RESID 43 (E): C 178.901 178.901 178.600 0.301 RESID 43 (E): CA 59.438 59.438 59.229 0.209 RESID 43 (E): CB 29.934 29.934 29.287 0.647 RESID 43 (E): H 8.062 8.062 8.432 -0.370 RESID 44 (A): N 121.369 121.369 122.418 -1.049 RESID 44 (A): HA 3.573 3.573 3.759 -0.186 RESID 44 (A): C 177.911 177.911 178.978 -1.067 RESID 44 (A): CA 55.762 55.762 55.073 0.689 RESID 44 (A): CB 18.548 18.548 18.203 0.346 RESID 44 (A): H 8.627 8.627 8.103 0.524 RESID 45 (A): N 117.108 117.108 119.748 -2.640 RESID 45 (A): HA 4.085 4.085 4.169 -0.084 RESID 45 (A): C 178.078 178.078 179.792 -1.714 RESID 45 (A): CA 55.576 55.576 55.191 0.385 RESID 45 (A): CB 17.440 17.440 18.401 -0.961 RESID 45 (A): H 8.310 8.310 8.052 0.258 RESID 46 (E): N 115.941 115.941 119.251 -3.310 RESID 46 (E): HA 3.919 3.919 4.066 -0.147 RESID 46 (E): C 179.341 179.341 179.170 0.171 RESID 46 (E): CA 59.757 59.757 59.327 0.430 RESID 46 (E): CB 29.137 29.137 29.478 -0.341 RESID 46 (E): H 7.451 7.451 7.493 -0.042 RESID 47 (Y): N 117.925 117.925 118.947 -1.022 RESID 47 (Y): HA 3.845 3.845 4.236 -0.391 RESID 47 (Y): C 178.544 178.544 178.547 -0.003 RESID 47 (Y): CA 64.664 64.664 61.239 3.425 RESID 47 (Y): CB 37.314 37.314 38.095 -0.781 RESID 47 (Y): H 7.746 7.746 7.532 0.214 RESID 48 (F): N 118.758 118.758 118.447 0.311 RESID 48 (F): HA 4.748 4.748 4.443 0.305 RESID 48 (F): C 178.227 178.227 178.057 0.170 RESID 48 (F): CA 59.553 59.553 60.378 -0.825 RESID 48 (F): CB 38.149 38.149 38.316 -0.167 RESID 48 (F): H 9.054 9.054 8.520 0.534 RESID 49 (F): N 120.234 120.234 121.793 -1.559 RESID 49 (F): HA 4.498 4.498 4.340 0.158 RESID 49 (F): C 176.645 176.645 177.254 -0.609 RESID 49 (F): CA 61.221 61.221 61.113 0.108 RESID 49 (F): CB 40.289 40.289 39.172 1.117 RESID 49 (F): H 8.981 8.981 7.946 1.035 RESID 50 (R): N 117.925 117.925 118.306 -0.381 RESID 50 (R): HA 3.780 3.780 3.804 -0.024 RESID 50 (R): C 179.369 179.369 178.634 0.735 RESID 50 (R): CA 59.829 59.829 59.151 0.678 RESID 50 (R): CB 30.523 30.523 29.905 0.618 RESID 50 (R): H 8.450 8.450 8.469 -0.019 RESID 51 (A): N 120.897 120.897 122.451 -1.554 RESID 51 (A): HA 3.716 3.716 4.082 -0.366 RESID 51 (A): C 177.085 177.085 178.975 -1.890 RESID 51 (A): CA 55.098 55.098 54.953 0.145 RESID 51 (A): CB 17.266 17.266 18.432 -1.166 RESID 51 (A): H 8.697 8.697 8.020 0.677 RESID 52 (A): N 120.007 120.007 121.063 -1.056 RESID 52 (A): HA 4.069 4.069 4.412 -0.343 RESID 52 (A): C 178.067 178.067 179.862 -1.795 RESID 52 (A): CA 56.108 56.108 55.123 0.985 RESID 52 (A): CB 17.253 17.253 18.704 -1.451 RESID 52 (A): H 8.483 8.483 7.818 0.665 RESID 53 (I): N 116.864 116.864 119.619 -2.755 RESID 53 (I): HA 3.183 3.183 3.222 -0.039 RESID 53 (I): C 178.323 178.323 177.467 0.856 RESID 53 (I): CA 65.765 65.765 65.251 0.514 RESID 53 (I): CB 38.476 38.476 37.372 1.104 RESID 53 (I): H 8.033 8.033 8.147 -0.114 RESID 54 (V): N 119.604 119.604 119.276 0.328 RESID 54 (V): HA 3.491 3.491 3.591 -0.100 RESID 54 (V): C 178.200 178.200 178.291 -0.091 RESID 54 (V): CA 66.376 66.376 65.568 0.808 RESID 54 (V): CB 31.408 31.408 30.625 0.783 RESID 54 (V): H 7.126 7.126 7.311 -0.185 RESID 55 (F): N 118.386 118.386 118.915 -0.529 RESID 55 (F): HA 4.536 4.536 4.141 0.395 RESID 55 (F): C 178.571 178.571 177.610 0.961 RESID 55 (F): CA 59.487 59.487 61.582 -2.095 RESID 55 (F): CB 38.157 38.157 37.504 0.653 RESID 55 (F): H 9.061 9.061 7.993 1.068 RESID 56 (Y): N 119.488 119.488 121.263 -1.775 RESID 56 (Y): HA 4.351 4.351 4.273 0.078 RESID 56 (Y): C 178.871 178.871 177.638 1.233 RESID 56 (Y): CA 59.494 59.494 60.666 -1.172 RESID 56 (Y): CB 37.803 37.803 38.032 -0.229 RESID 56 (Y): H 8.975 8.975 8.047 0.928 RESID 57 (K): N 121.083 121.083 117.399 3.684 RESID 57 (K): HA 3.463 3.463 3.602 -0.139 RESID 57 (K): C 178.103 178.103 178.183 -0.080 RESID 57 (K): CA 58.845 58.845 58.431 0.415 RESID 57 (K): CB 31.725 31.725 31.869 -0.144 RESID 57 (K): H 7.753 7.753 7.731 0.022 RESID 58 (E): N 114.098 114.098 114.920 -0.822 RESID 58 (E): HA 4.157 4.157 4.239 -0.082 RESID 58 (E): C 175.655 175.655 177.019 -1.364 RESID 58 (E): CA 55.134 55.134 56.236 -1.102 RESID 58 (E): CB 29.640 29.640 30.189 -0.549 RESID 58 (E): H 7.849 7.849 7.672 0.177 RESID 59 (H): N 115.781 115.781 113.278 2.503 RESID 59 (H): HA 4.210 4.210 4.509 -0.299 RESID 59 (H): C 173.784 173.784 174.356 -0.572 RESID 59 (H): CA 56.411 56.411 56.808 -0.397 RESID 59 (H): CB 25.838 25.838 27.280 -1.442 RESID 59 (H): H 7.659 7.659 7.489 0.170 RESID 60 (D): N 118.780 118.780 121.171 -2.391 RESID 60 (D): HA 4.859 4.859 4.773 0.086 RESID 60 (D): C 175.847 175.847 177.155 -1.308 RESID 60 (D): CA 51.803 51.803 52.445 -0.642 RESID 60 (D): CB 40.131 40.131 39.988 0.143 RESID 60 (D): H 8.660 8.660 8.312 0.348 RESID 61 (T): N 118.884 118.884 118.092 0.792 RESID 61 (T): HA 3.763 3.763 3.974 -0.211 RESID 61 (T): C 175.886 175.886 176.353 -0.467 RESID 61 (T): CA 66.159 66.159 66.154 0.005 RESID 61 (T): CB 68.168 68.168 68.519 -0.351 RESID 61 (T): H 7.955 7.955 8.048 -0.093 RESID 62 (D): N 121.668 121.668 122.797 -1.129 RESID 62 (D): HA 4.262 4.262 4.306 -0.044 RESID 62 (D): C 178.461 178.461 178.089 0.372 RESID 62 (D): CA 57.449 57.449 57.638 -0.189 RESID 62 (D): CB 40.935 40.935 40.459 0.476 RESID 62 (D): H 8.298 8.298 7.904 0.394 RESID 63 (G): N 109.003 109.003 107.569 1.434 RESID 63 (G): C 175.517 175.517 175.324 0.193 RESID 63 (G): CA 46.059 46.059 46.143 -0.084 RESID 63 (G): H 8.018 8.018 7.864 0.154 RESID 64 (L): N 122.504 122.504 122.538 -0.034 RESID 64 (L): HA 4.082 4.082 4.134 -0.052 RESID 64 (L): C 177.333 177.333 178.334 -1.001 RESID 64 (L): CA 58.493 58.493 57.477 1.016 RESID 64 (L): CB 42.107 42.107 41.953 0.153 RESID 64 (L): H 8.073 8.073 7.966 0.107 RESID 65 (R): N 118.626 118.626 118.789 -0.163 RESID 65 (R): HA 3.892 3.892 3.869 0.023 RESID 65 (R): C 179.045 179.045 178.300 0.745 RESID 65 (R): CA 59.855 59.855 59.920 -0.065 RESID 65 (R): CB 29.935 29.935 30.120 -0.185 RESID 65 (R): H 8.491 8.491 7.818 0.673 RESID 66 (R): N 119.009 119.009 118.875 0.134 RESID 66 (R): HA 3.967 3.967 3.919 0.048 RESID 66 (R): C 178.943 178.943 178.510 0.433 RESID 66 (R): CA 59.213 59.213 59.298 -0.085 RESID 66 (R): CB 29.551 29.551 29.614 -0.063 RESID 66 (R): H 7.601 7.601 7.543 0.058 RESID 67 (A): N 122.174 122.174 120.940 1.234 RESID 67 (A): HA 4.177 4.177 4.399 -0.222 RESID 67 (A): C 178.654 178.654 179.635 -0.981 RESID 67 (A): CA 56.094 56.094 54.820 1.274 RESID 67 (A): CB 17.879 17.879 18.351 -0.472 RESID 67 (A): H 8.681 8.681 7.916 0.765 RESID 68 (A): N 119.208 119.208 121.124 -1.916 RESID 68 (A): HA 3.951 3.951 4.032 -0.081 RESID 68 (A): C 179.562 179.562 179.633 -0.071 RESID 68 (A): CA 55.565 55.565 54.907 0.658 RESID 68 (A): CB 17.841 17.841 18.431 -0.590 RESID 68 (A): H 9.060 9.060 8.053 1.007 RESID 69 (K): N 119.434 119.434 118.931 0.503 RESID 69 (K): HA 3.990 3.990 3.994 -0.004 RESID 69 (K): C 178.929 178.929 179.107 -0.178 RESID 69 (K): CA 59.535 59.535 58.947 0.588 RESID 69 (K): CB 32.110 32.110 32.130 -0.020 RESID 69 (K): H 7.997 7.997 8.162 -0.165 RESID 70 (S): N 116.406 116.406 115.933 0.473 RESID 70 (S): HA 3.908 3.908 4.139 -0.231 RESID 70 (S): C 175.957 175.957 176.434 -0.477 RESID 70 (S): CA 62.776 62.776 61.159 1.617 RESID 70 (S): CB 60.389 60.389 62.377 -1.988 RESID 70 (S): H 8.105 8.105 7.857 0.248 RESID 71 (L): N 123.712 123.712 123.269 0.443 RESID 71 (L): HA 4.081 4.081 4.188 -0.107 RESID 71 (L): C 176.893 176.893 178.289 -1.396 RESID 71 (L): CA 58.977 58.977 58.230 0.747 RESID 71 (L): CB 42.444 42.444 42.024 0.420 RESID 71 (L): H 8.315 8.315 7.723 0.592 RESID 72 (K): N 117.431 117.431 117.956 -0.525 RESID 72 (K): HA 3.862 3.862 3.974 -0.112 RESID 72 (K): C 179.617 179.617 178.965 0.652 RESID 72 (K): CA 59.540 59.540 59.760 -0.220 RESID 72 (K): CB 31.990 31.990 32.257 -0.267 RESID 72 (K): H 7.785 7.785 7.537 0.248 RESID 73 (E): N 117.402 117.402 119.234 -1.832 RESID 73 (E): HA 4.019 4.019 4.114 -0.095 RESID 73 (E): C 178.475 178.475 178.201 0.274 RESID 73 (E): CA 58.645 58.645 58.592 0.053 RESID 73 (E): CB 29.409 29.409 29.306 0.103 RESID 73 (E): H 7.920 7.920 7.960 -0.040 RESID 74 (A): N 122.211 122.211 121.696 0.515 RESID 74 (A): HA 4.319 4.319 4.416 -0.097 RESID 74 (A): C 178.839 178.839 179.612 -0.773 RESID 74 (A): CA 54.378 54.378 54.516 -0.138 RESID 74 (A): CB 17.530 17.530 19.474 -1.944 RESID 74 (A): H 8.010 8.010 7.822 0.188 RESID 75 (I): N 113.486 113.486 119.679 -6.193 RESID 75 (I): HA 3.415 3.415 3.793 -0.378 RESID 75 (I): C 177.333 177.333 178.414 -1.081 RESID 75 (I): CA 65.814 65.814 63.404 2.410 RESID 75 (I): CB 38.197 38.197 36.507 1.690 RESID 75 (I): H 7.405 7.405 7.814 -0.409 RESID 76 (T): N 105.977 105.977 113.299 -7.322 RESID 76 (T): HA 3.963 3.963 4.047 -0.084 RESID 76 (T): C 174.609 174.609 174.890 -0.281 RESID 76 (T): CA 63.773 63.773 64.054 -0.281 RESID 76 (T): CB 68.757 68.757 68.822 -0.065 RESID 76 (T): H 7.217 7.217 7.748 -0.531 RESID 77 (A): N 122.534 122.534 121.701 0.833 RESID 77 (A): HA 4.417 4.417 4.523 -0.106 RESID 77 (A): C 177.085 177.085 177.750 -0.665 RESID 77 (A): CA 51.628 51.628 51.291 0.337 RESID 77 (A): CB 19.781 19.781 19.960 -0.179 RESID 77 (A): H 7.486 7.486 7.285 0.201 RESID 78 (I): N 123.223 123.223 123.227 -0.004 RESID 78 (I): HA 4.212 4.212 4.092 0.120 RESID 78 (I): C 174.939 174.939 173.948 0.991 RESID 78 (I): CA 59.798 59.798 59.894 -0.096 RESID 78 (I): CB 39.616 39.616 38.119 1.497 RESID 78 (I): H 7.428 7.428 7.277 0.151 RESID 79 (P): HA 4.438 4.438 4.354 0.084 RESID 79 (P): CA 64.085 64.085 63.436 0.649 RESID 79 (P): CB 32.309 32.309 32.109 0.199 RESID 83 (G): N 105.726 105.726 105.389 0.337 RESID 83 (G): C 175.765 175.765 174.306 1.459 RESID 83 (G): CA 46.491 46.491 45.004 1.487 RESID 83 (G): H 7.613 7.613 8.175 -0.562 RESID 84 (R): HA 3.884 3.884 4.090 -0.206 RESID 84 (R): CA 60.321 60.321 58.513 1.808 RESID 84 (R): CB 30.827 30.827 30.265 0.562 RESID 86 (E): HA 3.984 3.984 3.983 0.001 RESID 86 (E): C 179.163 179.163 178.049 1.114 RESID 86 (E): CA 59.196 59.196 59.272 -0.076 RESID 86 (E): CB 28.928 28.928 28.979 -0.051 RESID 86 (E): H 7.965 7.965 8.490 -0.525 RESID 87 (A): N 122.092 122.092 120.258 1.834 RESID 87 (A): HA 4.199 4.199 4.008 0.191 RESID 87 (A): C 178.980 178.980 179.309 -0.329 RESID 87 (A): CA 54.669 54.669 54.403 0.266 RESID 87 (A): CB 18.413 18.413 18.513 -0.100 RESID 87 (A): H 8.108 8.108 7.435 0.673 RESID 88 (K): N 118.808 118.808 119.526 -0.718 RESID 88 (K): HA 3.893 3.893 3.997 -0.104 RESID 88 (K): C 179.341 179.341 178.807 0.534 RESID 88 (K): CA 60.003 60.003 58.840 1.163 RESID 88 (K): CB 32.226 32.226 32.085 0.141 RESID 88 (K): H 8.501 8.501 7.839 0.662 RESID 89 (E): N 119.454 119.454 118.669 0.785 RESID 89 (E): HA 3.995 3.995 3.970 0.025 RESID 89 (E): C 179.017 179.017 178.981 0.036 RESID 89 (E): CA 58.943 58.943 58.784 0.159 RESID 89 (E): CB 28.832 28.832 28.842 -0.010 RESID 89 (E): H 7.544 7.544 8.058 -0.514 RESID 90 (M): N 119.262 119.262 118.046 1.216 RESID 90 (M): HA 3.284 3.284 3.410 -0.126 RESID 90 (M): C 177.003 177.003 178.028 -1.025 RESID 90 (M): CA 59.168 59.168 58.445 0.723 RESID 90 (M): CB 33.468 33.468 31.586 1.882 RESID 90 (M): H 7.600 7.600 7.332 0.268 RESID 91 (A): N 120.041 120.041 122.059 -2.018 RESID 91 (A): HA 3.868 3.868 3.948 -0.080 RESID 91 (A): C 179.039 179.039 179.012 0.027 RESID 91 (A): CA 55.030 55.030 55.299 -0.269 RESID 91 (A): CB 18.084 18.084 18.009 0.075 RESID 91 (A): H 8.212 8.212 7.907 0.305 RESID 92 (K): N 118.442 118.442 118.154 0.288 RESID 92 (K): HA 3.922 3.922 4.237 -0.315 RESID 92 (K): C 178.874 178.874 178.703 0.171 RESID 92 (K): CA 59.121 59.121 58.744 0.377 RESID 92 (K): CB 32.243 32.243 32.381 -0.138 RESID 92 (K): H 7.819 7.819 7.708 0.111 RESID 93 (K): N 119.228 119.228 118.961 0.267 RESID 93 (K): HA 3.577 3.577 3.630 -0.053 RESID 93 (K): C 176.618 176.618 178.097 -1.479 RESID 93 (K): CA 58.126 58.126 58.561 -0.435 RESID 93 (K): CB 31.145 31.145 31.667 -0.522 RESID 93 (K): H 7.449 7.449 7.527 -0.078 RESID 94 (A): N 117.825 117.825 120.684 -2.859 RESID 94 (A): HA 3.781 3.781 3.825 -0.044 RESID 94 (A): C 178.736 178.736 179.512 -0.776 RESID 94 (A): CA 54.878 54.878 54.991 -0.113 RESID 94 (A): CB 17.243 17.243 18.342 -1.099 RESID 94 (A): H 7.698 7.698 7.722 -0.024 RESID 95 (E): N 115.361 115.361 118.705 -3.344 RESID 95 (E): HA 3.909 3.909 3.950 -0.041 RESID 95 (E): C 178.984 178.984 179.115 -0.131 RESID 95 (E): CA 59.380 59.380 59.502 -0.122 RESID 95 (E): CB 29.476 29.476 29.387 0.089 RESID 95 (E): H 7.907 7.907 7.672 0.235 RESID 96 (E): N 121.608 121.608 119.692 1.916 RESID 96 (E): HA 3.949 3.949 4.056 -0.107 RESID 96 (E): C 180.249 180.249 179.237 1.012 RESID 96 (E): CA 59.197 59.197 58.995 0.202 RESID 96 (E): CB 28.880 28.880 28.914 -0.034 RESID 96 (E): H 7.815 7.815 7.916 -0.101 RESID 97 (W): N 122.511 122.511 119.400 3.111 RESID 97 (W): HA 4.398 4.398 4.414 -0.016 RESID 97 (W): C 178.007 178.007 179.015 -1.008 RESID 97 (W): CA 57.736 57.736 58.840 -1.104 RESID 97 (W): CB 27.978 27.978 28.307 -0.329 RESID 97 (W): H 8.069 8.069 7.884 0.185 RESID 98 (L): N 119.235 119.235 121.518 -2.283 RESID 98 (L): HA 4.083 4.083 4.048 0.035 RESID 98 (L): C 178.599 178.599 178.713 -0.114 RESID 98 (L): CA 57.654 57.654 58.483 -0.828 RESID 98 (L): CB 41.965 41.965 41.511 0.454 RESID 98 (L): H 8.077 8.077 7.841 0.236 RESID 99 (Q): N 117.609 117.609 117.664 -0.055 RESID 99 (Q): HA 4.116 4.116 4.274 -0.158 RESID 99 (Q): C 177.636 177.636 178.485 -0.849 RESID 99 (Q): CA 57.720 57.720 57.951 -0.231 RESID 99 (Q): CB 28.246 28.246 28.301 -0.055 RESID 99 (Q): H 8.077 8.077 8.107 -0.030 RESID 100 (A): N 122.106 122.106 122.422 -0.316 RESID 100 (A): HA 4.305 4.305 4.219 0.086 RESID 100 (A): C 179.424 179.424 179.218 0.206 RESID 100 (A): CA 54.053 54.053 54.251 -0.198 RESID 100 (A): CB 18.553 18.553 19.226 -0.673 RESID 100 (A): H 7.944 7.944 7.971 -0.027 RESID 101 (E): N 117.817 117.817 117.818 -0.001 RESID 101 (E): HA 4.356 4.356 4.289 0.067 RESID 101 (E): C 177.415 177.415 177.483 -0.068 RESID 101 (E): CA 57.013 57.013 58.058 -1.045 RESID 101 (E): CB 30.399 30.399 30.666 -0.268 RESID 101 (E): H 8.162 8.162 8.148 0.014 RESID 102 (Q): N 118.194 118.194 119.157 -0.963 RESID 102 (Q): HA 4.334 4.334 4.506 -0.172 RESID 102 (Q): C 175.755 175.755 174.390 1.365 RESID 102 (Q): CA 56.327 56.327 55.137 1.190 RESID 102 (Q): CB 29.294 29.294 29.904 -0.609 RESID 102 (Q): H 8.094 8.094 7.896 0.198 RESID 103 (N): N 119.032 119.032 120.148 -1.116 RESID 103 (N): HA 4.790 4.790 4.879 -0.089 RESID 103 (N): C 173.949 173.949 173.892 0.057 RESID 103 (N): CA 53.029 53.029 52.136 0.893 RESID 103 (N): CB 39.050 39.050 40.305 -1.255 RESID 103 (N): H 8.149 8.149 8.399 -0.250 N HA C CA CB H RESID 3 (E): -0.109 0.102 ----- -1.717 0.364 0.384 RESID 4 (N): ----- -0.058 -1.003 -0.941 -0.196 ----- RESID 5 (I): -1.208 0.087 ----- 0.301 0.104 0.066 RESID 6 (A): 1.766 0.014 ----- -0.613 0.134 0.376 RESID 7 (K): ----- 0.119 0.090 -0.593 -0.067 ----- RESID 8 (F): 3.097 0.247 -0.853 -1.486 0.340 0.240 RESID 9 (E): ----- -0.014 ----- 0.226 0.491 ----- RESID 11 (A): 3.085 0.039 ----- 0.529 -0.954 0.379 RESID 12 (Y): ----- -0.319 ----- 0.905 0.452 ----- RESID 13 (K): -5.787 -0.310 ----- 1.959 0.089 0.098 RESID 14 (K): ----- -0.164 ----- 0.871 0.212 -0.366 RESID 15 (A): ----- 0.259 -0.280 -0.799 -0.049 ----- RESID 16 (E): 3.260 0.044 1.447 0.116 0.390 -0.182 RESID 17 (E): 1.188 -0.340 ----- 1.686 -1.302 0.474 RESID 18 (L): ----- -0.064 ----- 0.246 -0.774 -0.181 RESID 19 (N): ----- -0.113 -0.169 -0.794 -0.240 ----- RESID 20 (Q): -3.616 -0.010 -0.368 -1.212 -2.133 0.186 RESID 21 (G): 2.838 ----- ----- 0.601 ----- 0.011 RESID 23 (L): ----- 0.043 2.599 1.440 -0.020 ----- RESID 24 (M): 4.474 -0.370 ----- ----- -0.620 0.674 RESID 25 (G): -1.743 ----- -0.417 1.487 ----- 0.126 RESID 26 (R): -2.883 -0.106 0.352 0.426 0.011 0.614 RESID 27 (A): -0.003 0.038 -0.062 0.744 0.192 -0.536 RESID 28 (L): -1.393 0.036 -0.764 0.772 0.379 0.366 RESID 29 (Y): -0.906 -0.278 -1.218 0.837 0.391 0.376 RESID 30 (N): 0.113 0.128 1.110 -0.322 -1.322 0.514 RESID 31 (I): 1.493 -0.196 0.357 0.963 0.529 0.724 RESID 32 (G): 0.006 ----- -0.393 1.797 ----- 0.042 RESID 33 (L): -1.229 0.054 1.333 0.473 0.125 0.510 RESID 34 (E): 1.242 -0.049 0.275 -0.284 0.238 -0.032 RESID 35 (K): -0.885 -0.081 0.402 -1.291 -1.329 0.654 RESID 36 (N): 2.288 -0.183 2.107 -0.126 -0.439 0.172 RESID 37 (K): 1.519 -0.058 -0.580 1.070 -0.019 0.283 RESID 38 (M): -1.357 0.085 -0.998 -0.811 0.132 -0.331 RESID 39 (G): 0.869 ----- 0.004 0.583 ----- 0.454 RESID 40 (K): 0.298 0.358 0.126 -0.798 0.415 -0.126 RESID 41 (A): -0.671 -0.103 -0.354 0.851 1.014 -0.545 RESID 42 (R): -0.722 -0.001 0.794 -0.132 -0.609 0.136 RESID 43 (E): 1.082 -0.154 0.301 0.209 0.647 -0.370 RESID 44 (A): -1.049 -0.186 -1.067 0.689 0.346 0.524 RESID 45 (A): -2.640 -0.084 -1.714 0.385 -0.961 0.258 RESID 46 (E): -3.310 -0.147 0.171 0.430 -0.341 -0.042 RESID 47 (Y): -1.022 -0.391 -0.003 3.425 -0.781 0.214 RESID 48 (F): 0.311 0.305 0.170 -0.825 -0.167 0.534 RESID 49 (F): -1.559 0.158 -0.609 0.108 1.117 1.035 RESID 50 (R): -0.381 -0.024 0.735 0.678 0.618 -0.019 RESID 51 (A): -1.554 -0.366 -1.890 0.145 -1.166 0.677 RESID 52 (A): -1.056 -0.343 -1.795 0.985 -1.451 0.665 RESID 53 (I): -2.755 -0.039 0.856 0.514 1.104 -0.114 RESID 54 (V): 0.328 -0.100 -0.091 0.808 0.783 -0.185 RESID 55 (F): -0.529 0.395 0.961 -2.095 0.653 1.068 RESID 56 (Y): -1.775 0.078 1.233 -1.172 -0.229 0.928 RESID 57 (K): 3.684 -0.139 -0.080 0.415 -0.144 0.022 RESID 58 (E): -0.822 -0.082 -1.364 -1.102 -0.549 0.177 RESID 59 (H): 2.503 -0.299 -0.572 -0.397 -1.442 0.170 RESID 60 (D): -2.391 0.086 -1.308 -0.642 0.143 0.348 RESID 61 (T): 0.792 -0.211 -0.467 0.005 -0.351 -0.093 RESID 62 (D): -1.129 -0.044 0.372 -0.189 0.476 0.394 RESID 63 (G): 1.434 ----- 0.193 -0.084 ----- 0.154 RESID 64 (L): -0.034 -0.052 -1.001 1.016 0.153 0.107 RESID 65 (R): -0.163 0.023 0.745 -0.065 -0.185 0.673 RESID 66 (R): 0.134 0.048 0.433 -0.085 -0.063 0.058 RESID 67 (A): 1.234 -0.222 -0.981 1.274 -0.472 0.765 RESID 68 (A): -1.916 -0.081 -0.071 0.658 -0.590 1.007 RESID 69 (K): 0.503 -0.004 -0.178 0.588 -0.020 -0.165 RESID 70 (S): 0.473 -0.231 -0.477 1.617 -1.988 0.248 RESID 71 (L): 0.443 -0.107 -1.396 0.747 0.420 0.592 RESID 72 (K): -0.525 -0.112 0.652 -0.220 -0.267 0.248 RESID 73 (E): -1.832 -0.095 0.274 0.053 0.103 -0.040 RESID 74 (A): 0.515 -0.097 -0.773 -0.138 -1.944 0.188 RESID 75 (I): -6.193 -0.378 -1.081 2.410 1.690 -0.409 RESID 76 (T): -7.322 -0.084 -0.281 -0.281 -0.065 -0.531 RESID 77 (A): 0.833 -0.106 -0.665 0.337 -0.179 0.201 RESID 78 (I): -0.004 0.120 0.991 -0.096 1.497 0.151 RESID 79 (P): ----- 0.084 ----- 0.649 0.199 ----- RESID 83 (G): 0.337 ----- 1.459 1.487 ----- -0.562 RESID 84 (R): ----- -0.206 ----- 1.808 0.562 ----- RESID 86 (E): ----- 0.001 1.114 -0.076 -0.051 -0.525 RESID 87 (A): 1.834 0.191 -0.329 0.266 -0.100 0.673 RESID 88 (K): -0.718 -0.104 0.534 1.163 0.141 0.662 RESID 89 (E): 0.785 0.025 0.036 0.159 -0.010 -0.514 RESID 90 (M): 1.216 -0.126 -1.025 0.723 1.882 0.268 RESID 91 (A): -2.018 -0.080 0.027 -0.269 0.075 0.305 RESID 92 (K): 0.288 -0.315 0.171 0.377 -0.138 0.111 RESID 93 (K): 0.267 -0.053 -1.479 -0.435 -0.522 -0.078 RESID 94 (A): -2.859 -0.044 -0.776 -0.113 -1.099 -0.024 RESID 95 (E): -3.344 -0.041 -0.131 -0.122 0.089 0.235 RESID 96 (E): 1.916 -0.107 1.012 0.202 -0.034 -0.101 RESID 97 (W): 3.111 -0.016 -1.008 -1.104 -0.329 0.185 RESID 98 (L): -2.283 0.035 -0.114 -0.828 0.454 0.236 RESID 99 (Q): -0.055 -0.158 -0.849 -0.231 -0.055 -0.030 RESID 100 (A): -0.316 0.086 0.206 -0.198 -0.673 -0.027 RESID 101 (E): -0.001 0.067 -0.068 -1.045 -0.268 0.014 RESID 102 (Q): -0.963 -0.172 1.365 1.190 -0.609 0.198 RESID 103 (N): -1.116 -0.089 0.057 0.893 -1.255 -0.250 DATA CS_STAT_INFO N RMS: 2.093 ppm Count: 83 Average Difference: 0.296 +/- 2.084 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 102 Average Difference: 0.069 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 82 Average Difference: 0.075 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 0.948 ppm Count: 95 Average Difference: -0.237 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 0.745 ppm Count: 90 Average Difference: 0.112 +/- 0.741 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 86 Average Difference: -0.183 +/- 0.379 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.603 -0.029 RESID 2 (D): C 176.630 176.630 176.293 0.337 RESID 2 (D): CA 55.042 55.042 54.253 0.789 RESID 2 (D): CB 40.901 40.901 41.956 -1.055 RESID 3 (E): N 121.683 121.683 120.776 0.907 RESID 3 (E): HA 4.180 4.180 3.991 0.189 RESID 3 (E): CA 57.896 57.896 58.688 -0.792 RESID 3 (E): CB 29.407 29.407 29.699 -0.292 RESID 3 (E): H 8.889 8.889 8.825 0.064 RESID 4 (N): HA 4.445 4.445 4.263 0.182 RESID 4 (N): C 176.095 176.095 177.287 -1.192 RESID 4 (N): CA 54.645 54.645 55.862 -1.217 RESID 4 (N): CB 37.806 37.806 37.455 0.351 RESID 5 (I): N 119.355 119.355 120.564 -1.209 RESID 5 (I): HA 3.877 3.877 3.755 0.122 RESID 5 (I): CA 64.081 64.081 65.088 -1.007 RESID 5 (I): CB 37.691 37.691 37.803 -0.112 RESID 5 (I): H 8.018 8.018 7.352 0.666 RESID 6 (A): N 123.430 123.430 121.224 2.206 RESID 6 (A): HA 4.249 4.249 4.276 -0.027 RESID 6 (A): CA 54.171 54.171 54.754 -0.583 RESID 6 (A): CB 18.244 18.244 18.178 0.066 RESID 6 (A): H 8.041 8.041 7.780 0.261 RESID 7 (K): HA 4.030 4.030 3.954 0.076 RESID 7 (K): C 178.778 178.778 178.844 -0.066 RESID 7 (K): CA 58.754 58.754 58.582 0.172 RESID 7 (K): CB 32.013 32.013 31.859 0.154 RESID 8 (F): N 120.439 120.439 116.643 3.796 RESID 8 (F): HA 4.674 4.674 4.281 0.393 RESID 8 (F): C 177.470 177.470 177.696 -0.226 RESID 8 (F): CA 59.155 59.155 60.658 -1.503 RESID 8 (F): CB 39.276 39.276 38.328 0.948 RESID 8 (F): H 7.908 7.908 7.368 0.540 RESID 9 (E): HA 4.129 4.129 4.080 0.049 RESID 9 (E): CA 59.112 59.112 59.105 0.007 RESID 9 (E): CB 29.794 29.794 29.149 0.645 RESID 11 (A): N 122.712 122.712 120.816 1.896 RESID 11 (A): HA 4.206 4.206 4.247 -0.041 RESID 11 (A): CA 54.170 54.170 53.407 0.763 RESID 11 (A): CB 18.261 18.261 18.972 -0.711 RESID 11 (A): H 7.945 7.945 7.546 0.399 RESID 12 (Y): HA 4.121 4.121 4.368 -0.247 RESID 12 (Y): CA 59.166 59.166 58.193 0.973 RESID 12 (Y): CB 38.000 38.000 38.745 -0.745 RESID 13 (K): N 120.452 120.452 126.283 -5.831 RESID 13 (K): HA 4.040 4.040 4.465 -0.425 RESID 13 (K): CA 57.813 57.813 54.517 3.296 RESID 13 (K): CB 32.327 32.327 32.533 -0.207 RESID 13 (K): H 8.017 8.017 7.909 0.108 RESID 14 (K): HA 4.154 4.154 4.387 -0.233 RESID 14 (K): CA 57.675 57.675 57.044 0.631 RESID 14 (K): CB 32.196 32.196 32.037 0.159 RESID 14 (K): H 8.011 8.011 8.150 -0.139 RESID 15 (A): HA 4.272 4.272 4.449 -0.177 RESID 15 (A): C 179.056 179.056 176.948 2.108 RESID 15 (A): CA 53.971 53.971 51.117 2.854 RESID 15 (A): CB 18.684 18.684 19.935 -1.251 RESID 16 (E): N 120.136 120.136 124.455 -4.319 RESID 16 (E): HA 4.215 4.215 4.497 -0.282 RESID 16 (E): C 179.176 179.176 175.090 4.086 RESID 16 (E): CA 58.499 58.499 53.609 4.890 RESID 16 (E): CB 29.915 29.915 31.420 -1.505 RESID 16 (E): H 8.599 8.599 8.597 0.002 RESID 17 (E): N 120.683 120.683 120.357 0.326 RESID 17 (E): HA 4.074 4.074 4.220 -0.146 RESID 17 (E): CA 58.104 58.104 55.938 2.166 RESID 17 (E): CB 29.718 29.718 27.430 2.288 RESID 17 (E): H 8.009 8.009 8.572 -0.563 RESID 18 (L): HA 4.330 4.330 4.545 -0.215 RESID 18 (L): CA 54.498 54.498 54.363 0.135 RESID 18 (L): CB 41.969 41.969 45.930 -3.961 RESID 18 (L): H 7.614 7.614 7.719 -0.105 RESID 19 (N): HA 4.409 4.409 4.680 -0.271 RESID 19 (N): C 174.609 174.609 174.766 -0.157 RESID 19 (N): CA 53.676 53.676 54.340 -0.664 RESID 19 (N): CB 37.825 37.825 37.692 0.133 RESID 20 (Q): N 118.736 118.736 118.734 0.002 RESID 20 (Q): HA 4.460 4.460 4.360 0.100 RESID 20 (Q): C 176.659 176.659 176.616 0.043 RESID 20 (Q): CA 54.688 54.688 56.156 -1.468 RESID 20 (Q): CB 28.164 28.164 29.007 -0.843 RESID 20 (Q): H 8.340 8.340 8.358 -0.018 RESID 21 (G): N 111.864 111.864 109.952 1.912 RESID 21 (G): CA 47.053 47.053 47.450 -0.397 RESID 21 (G): H 8.455 8.455 8.331 0.124 RESID 23 (L): HA 4.263 4.263 4.088 0.175 RESID 23 (L): C 179.620 179.620 177.703 1.917 RESID 23 (L): CA 56.394 56.394 56.200 0.194 RESID 23 (L): CB 41.551 41.551 42.157 -0.606 RESID 24 (M): N 120.657 120.657 116.217 4.440 RESID 24 (M): HA 4.077 4.077 4.383 -0.306 RESID 24 (M): CB 34.035 34.035 33.835 0.200 RESID 24 (M): H 8.219 8.219 7.366 0.853 RESID 25 (G): N 106.956 106.956 107.364 -0.408 RESID 25 (G): C 175.016 175.016 175.358 -0.342 RESID 25 (G): CA 47.771 47.771 46.433 1.338 RESID 25 (G): H 8.589 8.589 8.383 0.206 RESID 26 (R): N 119.970 119.970 123.539 -3.569 RESID 26 (R): HA 4.216 4.216 4.381 -0.165 RESID 26 (R): C 177.966 177.966 177.618 0.348 RESID 26 (R): CA 59.727 59.727 59.536 0.191 RESID 26 (R): CB 30.263 30.263 30.035 0.228 RESID 26 (R): H 8.297 8.297 7.963 0.334 RESID 27 (A): N 121.499 121.499 120.863 0.636 RESID 27 (A): HA 4.264 4.264 3.996 0.268 RESID 27 (A): C 179.878 179.878 179.592 0.286 RESID 27 (A): CA 55.700 55.700 54.919 0.781 RESID 27 (A): CB 18.323 18.323 17.971 0.352 RESID 27 (A): H 7.816 7.816 8.539 -0.723 RESID 28 (L): N 117.285 117.285 119.696 -2.411 RESID 28 (L): HA 4.027 4.027 3.915 0.112 RESID 28 (L): C 178.158 178.158 178.943 -0.785 RESID 28 (L): CA 58.094 58.094 56.910 1.184 RESID 28 (L): CB 42.254 42.254 41.724 0.530 RESID 28 (L): H 8.066 8.066 7.840 0.226 RESID 29 (Y): N 119.594 119.594 121.175 -1.581 RESID 29 (Y): HA 3.994 3.994 4.352 -0.358 RESID 29 (Y): C 176.382 176.382 177.659 -1.277 RESID 29 (Y): CA 62.667 62.667 61.794 0.873 RESID 29 (Y): CB 38.910 38.910 38.567 0.343 RESID 29 (Y): H 8.568 8.568 8.511 0.057 RESID 30 (N): N 116.978 116.978 117.671 -0.693 RESID 30 (N): HA 4.261 4.261 4.147 0.114 RESID 30 (N): C 178.521 178.521 177.359 1.162 RESID 30 (N): CA 55.924 55.924 56.297 -0.373 RESID 30 (N): CB 36.463 36.463 37.921 -1.458 RESID 30 (N): H 8.290 8.290 8.021 0.269 RESID 31 (I): N 122.107 122.107 120.275 1.832 RESID 31 (I): HA 3.357 3.357 3.623 -0.266 RESID 31 (I): C 178.007 178.007 177.541 0.466 RESID 31 (I): CA 66.197 66.197 65.021 1.176 RESID 31 (I): CB 37.686 37.686 37.282 0.404 RESID 31 (I): H 8.006 8.006 7.389 0.617 RESID 32 (G): N 107.810 107.810 108.006 -0.196 RESID 32 (G): C 175.187 175.187 175.649 -0.462 RESID 32 (G): CA 48.520 48.520 46.849 1.671 RESID 32 (G): H 7.880 7.880 7.933 -0.053 RESID 33 (L): N 120.587 120.587 122.080 -1.493 RESID 33 (L): HA 4.056 4.056 4.020 0.036 RESID 33 (L): C 180.635 180.635 179.223 1.412 RESID 33 (L): CA 58.151 58.151 57.830 0.321 RESID 33 (L): CB 41.677 41.677 41.596 0.081 RESID 33 (L): H 8.117 8.117 7.715 0.402 RESID 34 (E): N 120.332 120.332 119.030 1.302 RESID 34 (E): HA 3.973 3.973 4.019 -0.046 RESID 34 (E): C 179.479 179.479 179.411 0.068 RESID 34 (E): CA 58.862 58.862 59.397 -0.535 RESID 34 (E): CB 29.151 29.151 28.983 0.168 RESID 34 (E): H 7.763 7.763 7.998 -0.235 RESID 35 (K): N 118.642 118.642 118.989 -0.347 RESID 35 (K): HA 3.913 3.913 4.078 -0.165 RESID 35 (K): C 179.149 179.149 178.604 0.545 RESID 35 (K): CA 57.842 57.842 58.763 -0.921 RESID 35 (K): CB 30.714 30.714 32.123 -1.409 RESID 35 (K): H 8.573 8.573 7.907 0.666 RESID 36 (N): N 119.047 119.047 117.289 1.758 RESID 36 (N): HA 4.308 4.308 4.451 -0.143 RESID 36 (N): C 179.782 179.782 177.691 2.091 RESID 36 (N): CA 55.659 55.659 56.250 -0.591 RESID 36 (N): CB 38.192 38.192 38.576 -0.384 RESID 36 (N): H 8.348 8.348 8.226 0.122 RESID 37 (K): N 121.477 121.477 121.352 0.125 RESID 37 (K): HA 4.084 4.084 4.124 -0.040 RESID 37 (K): C 177.938 177.938 178.065 -0.127 RESID 37 (K): CA 59.290 59.290 58.459 0.831 RESID 37 (K): CB 32.209 32.209 32.346 -0.137 RESID 37 (K): H 7.956 7.956 7.991 -0.035 RESID 38 (M): N 114.976 114.976 116.294 -1.318 RESID 38 (M): HA 4.519 4.519 4.467 0.052 RESID 38 (M): C 175.847 175.847 176.191 -0.344 RESID 38 (M): CA 55.264 55.264 55.485 -0.221 RESID 38 (M): CB 33.388 33.388 32.998 0.390 RESID 38 (M): H 7.394 7.394 7.488 -0.094 RESID 39 (G): N 107.575 107.575 106.964 0.611 RESID 39 (G): C 174.994 174.994 175.123 -0.129 RESID 39 (G): CA 45.751 45.751 45.489 0.263 RESID 39 (G): H 7.906 7.906 7.645 0.261 RESID 40 (K): N 122.563 122.563 122.638 -0.075 RESID 40 (K): HA 4.736 4.736 4.258 0.478 RESID 40 (K): C 175.847 175.847 175.447 0.400 RESID 40 (K): CA 53.380 53.380 55.325 -1.945 RESID 40 (K): CB 30.422 30.422 30.816 -0.394 RESID 40 (K): H 7.958 7.958 7.948 0.010 RESID 41 (A): N 123.662 123.662 124.088 -0.426 RESID 41 (A): HA 4.135 4.135 4.209 -0.074 RESID 41 (A): C 178.736 178.736 178.723 0.013 RESID 41 (A): CA 55.729 55.729 54.388 1.341 RESID 41 (A): CB 19.966 19.966 18.989 0.977 RESID 41 (A): H 7.487 7.487 8.103 -0.616 RESID 42 (R): N 118.612 118.612 119.411 -0.799 RESID 42 (R): HA 4.000 4.000 4.038 -0.038 RESID 42 (R): C 178.901 178.901 177.943 0.958 RESID 42 (R): CA 58.797 58.797 58.858 -0.061 RESID 42 (R): CB 28.874 28.874 29.398 -0.524 RESID 42 (R): H 8.864 8.864 8.568 0.296 RESID 43 (E): N 120.194 120.194 118.426 1.768 RESID 43 (E): HA 4.123 4.123 3.733 0.390 RESID 43 (E): C 178.901 178.901 178.516 0.385 RESID 43 (E): CA 59.438 59.438 59.355 0.083 RESID 43 (E): CB 29.934 29.934 29.117 0.817 RESID 43 (E): H 8.062 8.062 8.623 -0.561 RESID 44 (A): N 121.369 121.369 122.261 -0.892 RESID 44 (A): HA 3.573 3.573 3.877 -0.304 RESID 44 (A): C 177.911 177.911 179.084 -1.173 RESID 44 (A): CA 55.762 55.762 54.965 0.797 RESID 44 (A): CB 18.548 18.548 18.116 0.432 RESID 44 (A): H 8.627 8.627 7.904 0.723 RESID 45 (A): N 117.108 117.108 119.951 -2.843 RESID 45 (A): HA 4.085 4.085 4.200 -0.115 RESID 45 (A): C 178.078 178.078 179.396 -1.318 RESID 45 (A): CA 55.576 55.576 55.016 0.560 RESID 45 (A): CB 17.440 17.440 18.147 -0.707 RESID 45 (A): H 8.310 8.310 7.788 0.522 RESID 46 (E): N 115.941 115.941 120.272 -4.331 RESID 46 (E): HA 3.919 3.919 4.081 -0.162 RESID 46 (E): C 179.341 179.341 179.036 0.305 RESID 46 (E): CA 59.757 59.757 59.257 0.500 RESID 46 (E): CB 29.137 29.137 29.326 -0.189 RESID 46 (E): H 7.451 7.451 7.562 -0.111 RESID 47 (Y): N 117.925 117.925 118.545 -0.620 RESID 47 (Y): HA 3.845 3.845 4.270 -0.425 RESID 47 (Y): C 178.544 178.544 178.740 -0.196 RESID 47 (Y): CA 64.664 64.664 60.837 3.827 RESID 47 (Y): CB 37.314 37.314 38.003 -0.689 RESID 47 (Y): H 7.746 7.746 7.756 -0.010 RESID 48 (F): N 118.758 118.758 118.869 -0.111 RESID 48 (F): HA 4.748 4.748 4.459 0.289 RESID 48 (F): C 178.227 178.227 178.150 0.077 RESID 48 (F): CA 59.553 59.553 60.060 -0.507 RESID 48 (F): CB 38.149 38.149 38.193 -0.044 RESID 48 (F): H 9.054 9.054 8.392 0.662 RESID 49 (F): N 120.234 120.234 121.566 -1.332 RESID 49 (F): HA 4.498 4.498 4.339 0.159 RESID 49 (F): C 176.645 176.645 177.179 -0.534 RESID 49 (F): CA 61.221 61.221 61.131 0.090 RESID 49 (F): CB 40.289 40.289 39.015 1.274 RESID 49 (F): H 8.981 8.981 8.184 0.797 RESID 50 (R): N 117.925 117.925 119.040 -1.115 RESID 50 (R): HA 3.780 3.780 3.740 0.040 RESID 50 (R): C 179.369 179.369 178.648 0.721 RESID 50 (R): CA 59.829 59.829 59.483 0.346 RESID 50 (R): CB 30.523 30.523 29.932 0.591 RESID 50 (R): H 8.450 8.450 7.971 0.479 RESID 51 (A): N 120.897 120.897 121.291 -0.394 RESID 51 (A): HA 3.716 3.716 3.973 -0.257 RESID 51 (A): C 177.085 177.085 178.892 -1.807 RESID 51 (A): CA 55.098 55.098 54.848 0.250 RESID 51 (A): CB 17.266 17.266 18.516 -1.250 RESID 51 (A): H 8.697 8.697 8.193 0.504 RESID 52 (A): N 120.007 120.007 121.805 -1.798 RESID 52 (A): HA 4.069 4.069 4.306 -0.237 RESID 52 (A): C 178.067 178.067 179.780 -1.713 RESID 52 (A): CA 56.108 56.108 55.009 1.099 RESID 52 (A): CB 17.253 17.253 18.682 -1.429 RESID 52 (A): H 8.483 8.483 7.736 0.747 RESID 53 (I): N 116.864 116.864 118.761 -1.897 RESID 53 (I): HA 3.183 3.183 3.107 0.076 RESID 53 (I): C 178.323 178.323 177.554 0.769 RESID 53 (I): CA 65.765 65.765 64.976 0.789 RESID 53 (I): CB 38.476 38.476 37.294 1.183 RESID 53 (I): H 8.033 8.033 7.927 0.106 RESID 54 (V): N 119.604 119.604 119.433 0.171 RESID 54 (V): HA 3.491 3.491 3.598 -0.107 RESID 54 (V): C 178.200 178.200 178.152 0.048 RESID 54 (V): CA 66.376 66.376 65.586 0.790 RESID 54 (V): CB 31.408 31.408 30.839 0.569 RESID 54 (V): H 7.126 7.126 7.050 0.076 RESID 55 (F): N 118.386 118.386 118.019 0.367 RESID 55 (F): HA 4.536 4.536 4.133 0.403 RESID 55 (F): C 178.571 178.571 177.629 0.942 RESID 55 (F): CA 59.487 59.487 60.986 -1.498 RESID 55 (F): CB 38.157 38.157 37.648 0.509 RESID 55 (F): H 9.061 9.061 8.074 0.987 RESID 56 (Y): N 119.488 119.488 120.835 -1.347 RESID 56 (Y): HA 4.351 4.351 3.968 0.383 RESID 56 (Y): C 178.871 178.871 176.925 1.946 RESID 56 (Y): CA 59.494 59.494 60.910 -1.416 RESID 56 (Y): CB 37.803 37.803 38.356 -0.553 RESID 56 (Y): H 8.975 8.975 7.880 1.095 RESID 57 (K): N 121.083 121.083 117.201 3.882 RESID 57 (K): HA 3.463 3.463 3.453 0.010 RESID 57 (K): C 178.103 178.103 177.986 0.117 RESID 57 (K): CA 58.845 58.845 58.517 0.328 RESID 57 (K): CB 31.725 31.725 31.883 -0.157 RESID 57 (K): H 7.753 7.753 7.723 0.030 RESID 58 (E): N 114.098 114.098 117.724 -3.626 RESID 58 (E): HA 4.157 4.157 4.247 -0.090 RESID 58 (E): C 175.655 175.655 176.104 -0.449 RESID 58 (E): CA 55.134 55.134 56.408 -1.274 RESID 58 (E): CB 29.640 29.640 29.296 0.344 RESID 58 (E): H 7.849 7.849 7.788 0.061 RESID 59 (H): N 115.781 115.781 112.556 3.225 RESID 59 (H): HA 4.210 4.210 4.359 -0.149 RESID 59 (H): C 173.784 173.784 174.318 -0.534 RESID 59 (H): CA 56.411 56.411 56.990 -0.579 RESID 59 (H): CB 25.838 25.838 26.994 -1.156 RESID 59 (H): H 7.659 7.659 7.709 -0.050 RESID 60 (D): N 118.780 118.780 120.248 -1.468 RESID 60 (D): HA 4.859 4.859 4.720 0.139 RESID 60 (D): C 175.847 175.847 176.755 -0.908 RESID 60 (D): CA 51.803 51.803 53.500 -1.697 RESID 60 (D): CB 40.131 40.131 40.828 -0.697 RESID 60 (D): H 8.660 8.660 8.012 0.648 RESID 61 (T): N 118.884 118.884 118.888 -0.004 RESID 61 (T): HA 3.763 3.763 3.994 -0.231 RESID 61 (T): C 175.886 175.886 176.164 -0.278 RESID 61 (T): CA 66.159 66.159 66.276 -0.117 RESID 61 (T): CB 68.168 68.168 68.675 -0.507 RESID 61 (T): H 7.955 7.955 8.078 -0.123 RESID 62 (D): N 121.668 121.668 122.008 -0.340 RESID 62 (D): HA 4.262 4.262 4.330 -0.068 RESID 62 (D): C 178.461 178.461 178.203 0.258 RESID 62 (D): CA 57.449 57.449 56.877 0.573 RESID 62 (D): CB 40.935 40.935 40.327 0.608 RESID 62 (D): H 8.298 8.298 8.134 0.164 RESID 63 (G): N 109.003 109.003 107.118 1.885 RESID 63 (G): C 175.517 175.517 175.669 -0.152 RESID 63 (G): CA 46.059 46.059 46.163 -0.104 RESID 63 (G): H 8.018 8.018 8.164 -0.146 RESID 64 (L): N 122.504 122.504 122.945 -0.441 RESID 64 (L): HA 4.082 4.082 4.290 -0.208 RESID 64 (L): C 177.333 177.333 178.262 -0.929 RESID 64 (L): CA 58.493 58.493 57.096 1.397 RESID 64 (L): CB 42.107 42.107 41.946 0.161 RESID 64 (L): H 8.073 8.073 7.932 0.141 RESID 65 (R): N 118.626 118.626 118.974 -0.348 RESID 65 (R): HA 3.892 3.892 3.981 -0.089 RESID 65 (R): C 179.045 179.045 178.402 0.643 RESID 65 (R): CA 59.855 59.855 59.681 0.174 RESID 65 (R): CB 29.935 29.935 30.052 -0.117 RESID 65 (R): H 8.491 8.491 8.279 0.212 RESID 66 (R): N 119.009 119.009 119.767 -0.758 RESID 66 (R): HA 3.967 3.967 3.995 -0.028 RESID 66 (R): C 178.943 178.943 177.738 1.205 RESID 66 (R): CA 59.213 59.213 59.199 0.014 RESID 66 (R): CB 29.551 29.551 29.918 -0.366 RESID 66 (R): H 7.601 7.601 7.710 -0.109 RESID 67 (A): N 122.174 122.174 120.446 1.728 RESID 67 (A): HA 4.177 4.177 4.270 -0.093 RESID 67 (A): C 178.654 178.654 179.537 -0.883 RESID 67 (A): CA 56.094 56.094 54.620 1.474 RESID 67 (A): CB 17.879 17.879 18.313 -0.434 RESID 67 (A): H 8.681 8.681 7.871 0.810 RESID 68 (A): N 119.208 119.208 122.001 -2.793 RESID 68 (A): HA 3.951 3.951 3.989 -0.038 RESID 68 (A): C 179.562 179.562 179.001 0.561 RESID 68 (A): CA 55.565 55.565 55.300 0.265 RESID 68 (A): CB 17.841 17.841 18.184 -0.343 RESID 68 (A): H 9.060 9.060 8.126 0.934 RESID 69 (K): N 119.434 119.434 119.111 0.323 RESID 69 (K): HA 3.990 3.990 3.953 0.037 RESID 69 (K): C 178.929 178.929 178.781 0.148 RESID 69 (K): CA 59.535 59.535 59.622 -0.087 RESID 69 (K): CB 32.110 32.110 32.384 -0.274 RESID 69 (K): H 7.997 7.997 8.059 -0.062 RESID 70 (S): N 116.406 116.406 114.460 1.946 RESID 70 (S): HA 3.908 3.908 4.061 -0.153 RESID 70 (S): C 175.957 175.957 176.125 -0.168 RESID 70 (S): CA 62.776 62.776 61.316 1.460 RESID 70 (S): CB 60.389 60.389 62.693 -2.304 RESID 70 (S): H 8.105 8.105 7.569 0.536 RESID 71 (L): N 123.712 123.712 123.353 0.359 RESID 71 (L): HA 4.081 4.081 4.282 -0.201 RESID 71 (L): C 176.893 176.893 178.022 -1.129 RESID 71 (L): CA 58.977 58.977 57.998 0.979 RESID 71 (L): CB 42.444 42.444 42.131 0.313 RESID 71 (L): H 8.315 8.315 7.870 0.445 RESID 72 (K): N 117.431 117.431 116.726 0.705 RESID 72 (K): HA 3.862 3.862 4.052 -0.190 RESID 72 (K): C 179.617 179.617 178.849 0.768 RESID 72 (K): CA 59.540 59.540 59.262 0.278 RESID 72 (K): CB 31.990 31.990 32.152 -0.162 RESID 72 (K): H 7.785 7.785 7.887 -0.102 RESID 73 (E): N 117.402 117.402 117.901 -0.499 RESID 73 (E): HA 4.019 4.019 4.349 -0.330 RESID 73 (E): C 178.475 178.475 176.347 2.128 RESID 73 (E): CA 58.645 58.645 56.476 2.169 RESID 73 (E): CB 29.409 29.409 29.294 0.115 RESID 73 (E): H 7.920 7.920 7.844 0.076 RESID 74 (A): N 122.211 122.211 121.929 0.282 RESID 74 (A): HA 4.319 4.319 4.235 0.084 RESID 74 (A): C 178.839 178.839 179.016 -0.177 RESID 74 (A): CA 54.378 54.378 54.604 -0.226 RESID 74 (A): CB 17.530 17.530 18.934 -1.404 RESID 74 (A): H 8.010 8.010 7.510 0.500 RESID 75 (I): N 113.486 113.486 118.414 -4.928 RESID 75 (I): HA 3.415 3.415 3.797 -0.382 RESID 75 (I): C 177.333 177.333 178.270 -0.937 RESID 75 (I): CA 65.814 65.814 64.350 1.464 RESID 75 (I): CB 38.197 38.197 37.583 0.614 RESID 75 (I): H 7.405 7.405 7.558 -0.153 RESID 76 (T): N 105.977 105.977 112.122 -6.145 RESID 76 (T): HA 3.963 3.963 4.108 -0.145 RESID 76 (T): C 174.609 174.609 175.082 -0.473 RESID 76 (T): CA 63.773 63.773 64.379 -0.606 RESID 76 (T): CB 68.757 68.757 68.337 0.420 RESID 76 (T): H 7.217 7.217 8.223 -1.006 RESID 77 (A): N 122.534 122.534 123.397 -0.863 RESID 77 (A): HA 4.417 4.417 4.541 -0.124 RESID 77 (A): C 177.085 177.085 177.579 -0.494 RESID 77 (A): CA 51.628 51.628 51.687 -0.059 RESID 77 (A): CB 19.781 19.781 19.969 -0.188 RESID 77 (A): H 7.486 7.486 7.351 0.135 RESID 78 (I): N 123.223 123.223 123.034 0.189 RESID 78 (I): HA 4.212 4.212 4.092 0.120 RESID 78 (I): C 174.939 174.939 173.989 0.950 RESID 78 (I): CA 59.798 59.798 59.644 0.154 RESID 78 (I): CB 39.616 39.616 37.948 1.668 RESID 78 (I): H 7.428 7.428 7.284 0.144 RESID 79 (P): HA 4.438 4.438 4.373 0.065 RESID 79 (P): CA 64.085 64.085 63.157 0.928 RESID 79 (P): CB 32.309 32.309 32.441 -0.132 RESID 83 (G): N 105.726 105.726 113.377 -7.651 RESID 83 (G): C 175.765 175.765 175.154 0.611 RESID 83 (G): CA 46.491 46.491 45.911 0.580 RESID 83 (G): H 7.613 7.613 8.527 -0.914 RESID 84 (R): HA 3.884 3.884 3.803 0.082 RESID 84 (R): CA 60.321 60.321 58.321 2.000 RESID 84 (R): CB 30.827 30.827 28.490 2.337 RESID 86 (E): HA 3.984 3.984 4.117 -0.133 RESID 86 (E): C 179.163 179.163 178.746 0.417 RESID 86 (E): CA 59.196 59.196 59.419 -0.223 RESID 86 (E): CB 28.928 28.928 29.134 -0.206 RESID 86 (E): H 7.965 7.965 7.765 0.200 RESID 87 (A): N 122.092 122.092 119.146 2.946 RESID 87 (A): HA 4.199 4.199 4.036 0.163 RESID 87 (A): C 178.980 178.980 179.374 -0.394 RESID 87 (A): CA 54.669 54.669 54.445 0.224 RESID 87 (A): CB 18.413 18.413 18.119 0.294 RESID 87 (A): H 8.108 8.108 8.134 -0.026 RESID 88 (K): N 118.808 118.808 119.345 -0.537 RESID 88 (K): HA 3.893 3.893 3.998 -0.104 RESID 88 (K): C 179.341 179.341 178.920 0.421 RESID 88 (K): CA 60.003 60.003 58.978 1.025 RESID 88 (K): CB 32.226 32.226 32.048 0.178 RESID 88 (K): H 8.501 8.501 7.652 0.849 RESID 89 (E): N 119.454 119.454 118.708 0.746 RESID 89 (E): HA 3.995 3.995 3.997 -0.002 RESID 89 (E): C 179.017 179.017 179.035 -0.018 RESID 89 (E): CA 58.943 58.943 58.915 0.028 RESID 89 (E): CB 28.832 28.832 29.321 -0.489 RESID 89 (E): H 7.544 7.544 7.779 -0.235 RESID 90 (M): N 119.262 119.262 117.954 1.308 RESID 90 (M): HA 3.284 3.284 3.659 -0.375 RESID 90 (M): C 177.003 177.003 177.996 -0.993 RESID 90 (M): CA 59.168 59.168 58.355 0.813 RESID 90 (M): CB 33.468 33.468 31.892 1.576 RESID 90 (M): H 7.600 7.600 7.297 0.303 RESID 91 (A): N 120.041 120.041 122.178 -2.137 RESID 91 (A): HA 3.868 3.868 3.941 -0.073 RESID 91 (A): C 179.039 179.039 179.116 -0.077 RESID 91 (A): CA 55.030 55.030 55.202 -0.172 RESID 91 (A): CB 18.084 18.084 18.046 0.038 RESID 91 (A): H 8.212 8.212 7.625 0.587 RESID 92 (K): N 118.442 118.442 117.881 0.561 RESID 92 (K): HA 3.922 3.922 4.012 -0.090 RESID 92 (K): C 178.874 178.874 179.051 -0.177 RESID 92 (K): CA 59.121 59.121 59.192 -0.071 RESID 92 (K): CB 32.243 32.243 31.992 0.251 RESID 92 (K): H 7.819 7.819 7.402 0.417 RESID 93 (K): N 119.228 119.228 118.612 0.616 RESID 93 (K): HA 3.577 3.577 3.522 0.055 RESID 93 (K): C 176.618 176.618 178.159 -1.541 RESID 93 (K): CA 58.126 58.126 58.494 -0.368 RESID 93 (K): CB 31.145 31.145 31.512 -0.367 RESID 93 (K): H 7.449 7.449 7.149 0.300 RESID 94 (A): N 117.825 117.825 120.698 -2.873 RESID 94 (A): HA 3.781 3.781 4.009 -0.228 RESID 94 (A): C 178.736 178.736 179.674 -0.938 RESID 94 (A): CA 54.878 54.878 55.121 -0.243 RESID 94 (A): CB 17.243 17.243 18.416 -1.173 RESID 94 (A): H 7.698 7.698 7.433 0.265 RESID 95 (E): N 115.361 115.361 118.341 -2.980 RESID 95 (E): HA 3.909 3.909 4.010 -0.101 RESID 95 (E): C 178.984 178.984 179.215 -0.231 RESID 95 (E): CA 59.380 59.380 59.394 -0.014 RESID 95 (E): CB 29.476 29.476 29.504 -0.028 RESID 95 (E): H 7.907 7.907 7.698 0.209 RESID 96 (E): N 121.608 121.608 119.791 1.817 RESID 96 (E): HA 3.949 3.949 4.106 -0.157 RESID 96 (E): C 180.249 180.249 179.175 1.074 RESID 96 (E): CA 59.197 59.197 58.796 0.401 RESID 96 (E): CB 28.880 28.880 28.933 -0.053 RESID 96 (E): H 7.815 7.815 7.914 -0.099 RESID 97 (W): N 122.511 122.511 120.139 2.372 RESID 97 (W): HA 4.398 4.398 4.421 -0.023 RESID 97 (W): C 178.007 178.007 178.591 -0.584 RESID 97 (W): CA 57.736 57.736 58.910 -1.174 RESID 97 (W): CB 27.978 27.978 28.322 -0.344 RESID 97 (W): H 8.069 8.069 8.379 -0.310 RESID 98 (L): N 119.235 119.235 121.257 -2.022 RESID 98 (L): HA 4.083 4.083 4.069 0.014 RESID 98 (L): C 178.599 178.599 178.948 -0.349 RESID 98 (L): CA 57.654 57.654 58.379 -0.725 RESID 98 (L): CB 41.965 41.965 41.685 0.280 RESID 98 (L): H 8.077 8.077 7.841 0.235 RESID 99 (Q): N 117.609 117.609 118.385 -0.776 RESID 99 (Q): HA 4.116 4.116 4.079 0.037 RESID 99 (Q): C 177.636 177.636 178.318 -0.682 RESID 99 (Q): CA 57.720 57.720 58.316 -0.596 RESID 99 (Q): CB 28.246 28.246 28.225 0.021 RESID 99 (Q): H 8.077 8.077 8.016 0.061 RESID 100 (A): N 122.106 122.106 121.130 0.976 RESID 100 (A): HA 4.305 4.305 4.173 0.132 RESID 100 (A): C 179.424 179.424 179.047 0.377 RESID 100 (A): CA 54.053 54.053 54.360 -0.307 RESID 100 (A): CB 18.553 18.553 18.860 -0.307 RESID 100 (A): H 7.944 7.944 7.963 -0.019 RESID 101 (E): N 117.817 117.817 118.225 -0.408 RESID 101 (E): HA 4.356 4.356 4.410 -0.054 RESID 101 (E): C 177.415 177.415 177.764 -0.349 RESID 101 (E): CA 57.013 57.013 57.648 -0.634 RESID 101 (E): CB 30.399 30.399 30.491 -0.092 RESID 101 (E): H 8.162 8.162 8.093 0.069 RESID 102 (Q): N 118.194 118.194 118.368 -0.174 RESID 102 (Q): HA 4.334 4.334 4.405 -0.071 RESID 102 (Q): C 175.755 175.755 175.299 0.456 RESID 102 (Q): CA 56.327 56.327 55.401 0.926 RESID 102 (Q): CB 29.294 29.294 29.954 -0.660 RESID 102 (Q): H 8.094 8.094 7.689 0.405 RESID 103 (N): N 119.032 119.032 118.931 0.101 RESID 103 (N): HA 4.790 4.790 4.705 0.085 RESID 103 (N): C 173.949 173.949 174.753 -0.804 RESID 103 (N): CA 53.029 53.029 53.606 -0.577 RESID 103 (N): CB 39.050 39.050 38.703 0.347 RESID 103 (N): H 8.149 8.149 8.581 -0.432 N HA C CA CB H RESID 3 (E): 0.907 0.189 ----- -0.792 -0.292 0.064 RESID 4 (N): ----- 0.182 -1.192 -1.217 0.351 ----- RESID 5 (I): -1.209 0.122 ----- -1.007 -0.112 0.666 RESID 6 (A): 2.206 -0.027 ----- -0.583 0.066 0.261 RESID 7 (K): ----- 0.076 -0.066 0.172 0.154 ----- RESID 8 (F): 3.796 0.393 -0.226 -1.503 0.948 0.540 RESID 9 (E): ----- 0.049 ----- 0.007 0.645 ----- RESID 11 (A): 1.896 -0.041 ----- 0.763 -0.711 0.399 RESID 12 (Y): ----- -0.247 ----- 0.973 -0.745 ----- RESID 13 (K): -5.831 -0.425 ----- 3.296 -0.207 0.108 RESID 14 (K): ----- -0.233 ----- 0.631 0.159 -0.139 RESID 15 (A): ----- -0.177 2.108 2.854 -1.251 ----- RESID 16 (E): -4.319 -0.282 4.086 4.890 -1.505 0.002 RESID 17 (E): 0.326 -0.146 ----- 2.166 2.288 -0.563 RESID 18 (L): ----- -0.215 ----- 0.135 -3.961 -0.105 RESID 19 (N): ----- -0.271 -0.157 -0.664 0.133 ----- RESID 20 (Q): 0.002 0.100 0.043 -1.468 -0.843 -0.018 RESID 21 (G): 1.912 ----- ----- -0.397 ----- 0.124 RESID 23 (L): ----- 0.175 1.917 0.194 -0.606 ----- RESID 24 (M): 4.440 -0.306 ----- ----- 0.200 0.853 RESID 25 (G): -0.408 ----- -0.342 1.338 ----- 0.206 RESID 26 (R): -3.569 -0.165 0.348 0.191 0.228 0.334 RESID 27 (A): 0.636 0.268 0.286 0.781 0.352 -0.723 RESID 28 (L): -2.411 0.112 -0.785 1.184 0.530 0.226 RESID 29 (Y): -1.581 -0.358 -1.277 0.873 0.343 0.057 RESID 30 (N): -0.693 0.114 1.162 -0.373 -1.458 0.269 RESID 31 (I): 1.832 -0.266 0.466 1.176 0.404 0.617 RESID 32 (G): -0.196 ----- -0.462 1.671 ----- -0.053 RESID 33 (L): -1.493 0.036 1.412 0.321 0.081 0.402 RESID 34 (E): 1.302 -0.046 0.068 -0.535 0.168 -0.235 RESID 35 (K): -0.347 -0.165 0.545 -0.921 -1.409 0.666 RESID 36 (N): 1.758 -0.143 2.091 -0.591 -0.384 0.122 RESID 37 (K): 0.125 -0.040 -0.127 0.831 -0.137 -0.035 RESID 38 (M): -1.318 0.052 -0.344 -0.221 0.390 -0.094 RESID 39 (G): 0.611 ----- -0.129 0.263 ----- 0.261 RESID 40 (K): -0.075 0.478 0.400 -1.945 -0.394 0.010 RESID 41 (A): -0.426 -0.074 0.013 1.341 0.977 -0.616 RESID 42 (R): -0.799 -0.038 0.958 -0.061 -0.524 0.296 RESID 43 (E): 1.768 0.390 0.385 0.083 0.817 -0.561 RESID 44 (A): -0.892 -0.304 -1.173 0.797 0.432 0.723 RESID 45 (A): -2.843 -0.115 -1.318 0.560 -0.707 0.522 RESID 46 (E): -4.331 -0.162 0.305 0.500 -0.189 -0.111 RESID 47 (Y): -0.620 -0.425 -0.196 3.827 -0.689 -0.010 RESID 48 (F): -0.111 0.289 0.077 -0.507 -0.044 0.662 RESID 49 (F): -1.332 0.159 -0.534 0.090 1.274 0.797 RESID 50 (R): -1.115 0.040 0.721 0.346 0.591 0.479 RESID 51 (A): -0.394 -0.257 -1.807 0.250 -1.250 0.504 RESID 52 (A): -1.798 -0.237 -1.713 1.099 -1.429 0.747 RESID 53 (I): -1.897 0.076 0.769 0.789 1.183 0.106 RESID 54 (V): 0.171 -0.107 0.048 0.790 0.569 0.076 RESID 55 (F): 0.367 0.403 0.942 -1.498 0.509 0.987 RESID 56 (Y): -1.347 0.383 1.946 -1.416 -0.553 1.095 RESID 57 (K): 3.882 0.010 0.117 0.328 -0.157 0.030 RESID 58 (E): -3.626 -0.090 -0.449 -1.274 0.344 0.061 RESID 59 (H): 3.225 -0.149 -0.534 -0.579 -1.156 -0.050 RESID 60 (D): -1.468 0.139 -0.908 -1.697 -0.697 0.648 RESID 61 (T): -0.004 -0.231 -0.278 -0.117 -0.507 -0.123 RESID 62 (D): -0.340 -0.068 0.258 0.573 0.608 0.164 RESID 63 (G): 1.885 ----- -0.152 -0.104 ----- -0.146 RESID 64 (L): -0.441 -0.208 -0.929 1.397 0.161 0.141 RESID 65 (R): -0.348 -0.089 0.643 0.174 -0.117 0.212 RESID 66 (R): -0.758 -0.028 1.205 0.014 -0.366 -0.109 RESID 67 (A): 1.728 -0.093 -0.883 1.474 -0.434 0.810 RESID 68 (A): -2.793 -0.038 0.561 0.265 -0.343 0.934 RESID 69 (K): 0.323 0.037 0.148 -0.087 -0.274 -0.062 RESID 70 (S): 1.946 -0.153 -0.168 1.460 -2.304 0.536 RESID 71 (L): 0.359 -0.201 -1.129 0.979 0.313 0.445 RESID 72 (K): 0.705 -0.190 0.768 0.278 -0.162 -0.102 RESID 73 (E): -0.499 -0.330 2.128 2.169 0.115 0.076 RESID 74 (A): 0.282 0.084 -0.177 -0.226 -1.404 0.500 RESID 75 (I): -4.928 -0.382 -0.937 1.464 0.614 -0.153 RESID 76 (T): -6.145 -0.145 -0.473 -0.606 0.420 -1.006 RESID 77 (A): -0.863 -0.124 -0.494 -0.059 -0.188 0.135 RESID 78 (I): 0.189 0.120 0.950 0.154 1.668 0.144 RESID 79 (P): ----- 0.065 ----- 0.928 -0.132 ----- RESID 83 (G): -7.651 ----- 0.611 0.580 ----- -0.914 RESID 84 (R): ----- 0.082 ----- 2.000 2.337 ----- RESID 86 (E): ----- -0.133 0.417 -0.223 -0.206 0.200 RESID 87 (A): 2.946 0.163 -0.394 0.224 0.294 -0.026 RESID 88 (K): -0.537 -0.104 0.421 1.025 0.178 0.849 RESID 89 (E): 0.746 -0.002 -0.018 0.028 -0.489 -0.235 RESID 90 (M): 1.308 -0.375 -0.993 0.813 1.576 0.303 RESID 91 (A): -2.137 -0.073 -0.077 -0.172 0.038 0.587 RESID 92 (K): 0.561 -0.090 -0.177 -0.071 0.251 0.417 RESID 93 (K): 0.616 0.055 -1.541 -0.368 -0.367 0.300 RESID 94 (A): -2.873 -0.228 -0.938 -0.243 -1.173 0.265 RESID 95 (E): -2.980 -0.101 -0.231 -0.014 -0.028 0.209 RESID 96 (E): 1.817 -0.157 1.074 0.401 -0.053 -0.099 RESID 97 (W): 2.372 -0.023 -0.584 -1.174 -0.344 -0.310 RESID 98 (L): -2.022 0.014 -0.349 -0.725 0.280 0.235 RESID 99 (Q): -0.776 0.037 -0.682 -0.596 0.021 0.061 RESID 100 (A): 0.976 0.132 0.377 -0.307 -0.307 -0.019 RESID 101 (E): -0.408 -0.054 -0.349 -0.634 -0.092 0.069 RESID 102 (Q): -0.174 -0.071 0.456 0.926 -0.660 0.405 RESID 103 (N): 0.101 0.085 -0.804 -0.577 0.347 -0.432 DATA CS_STAT_INFO N RMS: 2.225 ppm Count: 83 Average Difference: 0.399 +/- 2.202 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 102 Average Difference: 0.059 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 82 Average Difference: -0.062 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 95 Average Difference: -0.295 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 0.887 ppm Count: 90 Average Difference: 0.101 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 86 Average Difference: -0.173 +/- 0.409 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.200 0.374 RESID 2 (D): C 176.630 176.630 176.109 0.521 RESID 2 (D): CA 55.042 55.042 54.489 0.553 RESID 2 (D): CB 40.901 40.901 41.160 -0.259 RESID 3 (E): N 121.683 121.683 120.121 1.562 RESID 3 (E): HA 4.180 4.180 3.957 0.223 RESID 3 (E): CA 57.896 57.896 58.941 -1.046 RESID 3 (E): CB 29.407 29.407 29.688 -0.281 RESID 3 (E): H 8.889 8.889 8.607 0.282 RESID 4 (N): HA 4.445 4.445 4.295 0.150 RESID 4 (N): C 176.095 176.095 177.465 -1.370 RESID 4 (N): CA 54.645 54.645 55.563 -0.918 RESID 4 (N): CB 37.806 37.806 37.391 0.415 RESID 5 (I): N 119.355 119.355 120.923 -1.568 RESID 5 (I): HA 3.877 3.877 3.877 0.000 RESID 5 (I): CA 64.081 64.081 64.988 -0.907 RESID 5 (I): CB 37.691 37.691 37.674 0.017 RESID 5 (I): H 8.018 8.018 7.703 0.315 RESID 6 (A): N 123.430 123.430 121.517 1.913 RESID 6 (A): HA 4.249 4.249 3.960 0.289 RESID 6 (A): CA 54.171 54.171 55.080 -0.909 RESID 6 (A): CB 18.244 18.244 18.135 0.109 RESID 6 (A): H 8.041 8.041 8.289 -0.248 RESID 7 (K): HA 4.030 4.030 3.953 0.077 RESID 7 (K): C 178.778 178.778 178.831 -0.053 RESID 7 (K): CA 58.754 58.754 59.239 -0.485 RESID 7 (K): CB 32.013 32.013 32.170 -0.157 RESID 8 (F): N 120.439 120.439 117.509 2.930 RESID 8 (F): HA 4.674 4.674 4.223 0.451 RESID 8 (F): C 177.470 177.470 178.196 -0.726 RESID 8 (F): CA 59.155 59.155 60.821 -1.666 RESID 8 (F): CB 39.276 39.276 38.192 1.084 RESID 8 (F): H 7.908 7.908 7.507 0.401 RESID 9 (E): HA 4.129 4.129 4.162 -0.033 RESID 9 (E): CA 59.112 59.112 59.141 -0.029 RESID 9 (E): CB 29.794 29.794 29.451 0.343 RESID 11 (A): N 122.712 122.712 120.918 1.794 RESID 11 (A): HA 4.206 4.206 4.226 -0.020 RESID 11 (A): CA 54.170 54.170 53.096 1.074 RESID 11 (A): CB 18.261 18.261 19.095 -0.834 RESID 11 (A): H 7.945 7.945 7.532 0.413 RESID 12 (Y): HA 4.121 4.121 4.323 -0.202 RESID 12 (Y): CA 59.166 59.166 59.032 0.134 RESID 12 (Y): CB 38.000 38.000 38.578 -0.578 RESID 13 (K): N 120.452 120.452 128.219 -7.767 RESID 13 (K): HA 4.040 4.040 4.265 -0.225 RESID 13 (K): CA 57.813 57.813 57.263 0.550 RESID 13 (K): CB 32.327 32.327 33.164 -0.837 RESID 13 (K): H 8.017 8.017 8.289 -0.272 RESID 14 (K): HA 4.154 4.154 4.576 -0.422 RESID 14 (K): CA 57.675 57.675 56.260 1.415 RESID 14 (K): CB 32.196 32.196 34.088 -1.892 RESID 14 (K): H 8.011 8.011 7.819 0.192 RESID 15 (A): HA 4.272 4.272 4.772 -0.500 RESID 15 (A): C 179.056 179.056 179.032 0.024 RESID 15 (A): CA 53.971 53.971 52.276 1.695 RESID 15 (A): CB 18.684 18.684 19.823 -1.139 RESID 16 (E): N 120.136 120.136 118.814 1.322 RESID 16 (E): HA 4.215 4.215 4.119 0.096 RESID 16 (E): C 179.176 179.176 177.350 1.826 RESID 16 (E): CA 58.499 58.499 58.621 -0.122 RESID 16 (E): CB 29.915 29.915 29.506 0.409 RESID 16 (E): H 8.599 8.599 8.421 0.178 RESID 17 (E): N 120.683 120.683 117.002 3.681 RESID 17 (E): HA 4.074 4.074 4.277 -0.203 RESID 17 (E): CA 58.104 58.104 56.357 1.747 RESID 17 (E): CB 29.718 29.718 30.009 -0.291 RESID 17 (E): H 8.009 8.009 8.333 -0.324 RESID 18 (L): HA 4.330 4.330 4.369 -0.039 RESID 18 (L): CA 54.498 54.498 54.035 0.464 RESID 18 (L): CB 41.969 41.969 42.837 -0.868 RESID 18 (L): H 7.614 7.614 7.137 0.477 RESID 19 (N): HA 4.409 4.409 4.452 -0.043 RESID 19 (N): C 174.609 174.609 175.558 -0.949 RESID 19 (N): CA 53.676 53.676 54.318 -0.642 RESID 19 (N): CB 37.825 37.825 38.819 -0.994 RESID 20 (Q): N 118.736 118.736 118.145 0.591 RESID 20 (Q): HA 4.460 4.460 4.464 -0.004 RESID 20 (Q): C 176.659 176.659 175.395 1.264 RESID 20 (Q): CA 54.688 54.688 55.126 -0.438 RESID 20 (Q): CB 28.164 28.164 28.609 -0.445 RESID 20 (Q): H 8.340 8.340 7.758 0.582 RESID 21 (G): N 111.864 111.864 112.163 -0.299 RESID 21 (G): CA 47.053 47.053 45.435 1.618 RESID 21 (G): H 8.455 8.455 8.462 -0.007 RESID 23 (L): HA 4.263 4.263 4.190 0.073 RESID 23 (L): C 179.620 179.620 177.726 1.894 RESID 23 (L): CA 56.394 56.394 56.866 -0.472 RESID 23 (L): CB 41.551 41.551 41.801 -0.250 RESID 24 (M): N 120.657 120.657 116.138 4.519 RESID 24 (M): HA 4.077 4.077 4.194 -0.117 RESID 24 (M): CB 34.035 34.035 32.296 1.739 RESID 24 (M): H 8.219 8.219 7.289 0.930 RESID 25 (G): N 106.956 106.956 107.517 -0.561 RESID 25 (G): C 175.016 175.016 175.658 -0.642 RESID 25 (G): CA 47.771 47.771 46.600 1.171 RESID 25 (G): H 8.589 8.589 8.606 -0.017 RESID 26 (R): N 119.970 119.970 123.216 -3.246 RESID 26 (R): HA 4.216 4.216 4.422 -0.206 RESID 26 (R): C 177.966 177.966 177.789 0.177 RESID 26 (R): CA 59.727 59.727 59.685 0.042 RESID 26 (R): CB 30.263 30.263 30.258 0.005 RESID 26 (R): H 8.297 8.297 7.793 0.504 RESID 27 (A): N 121.499 121.499 122.084 -0.585 RESID 27 (A): HA 4.264 4.264 4.159 0.105 RESID 27 (A): C 179.878 179.878 179.774 0.104 RESID 27 (A): CA 55.700 55.700 54.866 0.834 RESID 27 (A): CB 18.323 18.323 18.081 0.242 RESID 27 (A): H 7.816 7.816 8.420 -0.604 RESID 28 (L): N 117.285 117.285 118.857 -1.572 RESID 28 (L): HA 4.027 4.027 4.031 -0.004 RESID 28 (L): C 178.158 178.158 178.926 -0.768 RESID 28 (L): CA 58.094 58.094 57.669 0.425 RESID 28 (L): CB 42.254 42.254 41.617 0.638 RESID 28 (L): H 8.066 8.066 8.071 -0.005 RESID 29 (Y): N 119.594 119.594 120.008 -0.414 RESID 29 (Y): HA 3.994 3.994 4.367 -0.373 RESID 29 (Y): C 176.382 176.382 177.611 -1.229 RESID 29 (Y): CA 62.667 62.667 61.369 1.298 RESID 29 (Y): CB 38.910 38.910 38.367 0.543 RESID 29 (Y): H 8.568 8.568 8.419 0.149 RESID 30 (N): N 116.978 116.978 117.841 -0.863 RESID 30 (N): HA 4.261 4.261 4.104 0.157 RESID 30 (N): C 178.521 178.521 177.450 1.071 RESID 30 (N): CA 55.924 55.924 56.421 -0.497 RESID 30 (N): CB 36.463 36.463 38.183 -1.720 RESID 30 (N): H 8.290 8.290 7.640 0.650 RESID 31 (I): N 122.107 122.107 120.199 1.908 RESID 31 (I): HA 3.357 3.357 3.543 -0.186 RESID 31 (I): C 178.007 178.007 177.633 0.374 RESID 31 (I): CA 66.197 66.197 64.978 1.219 RESID 31 (I): CB 37.686 37.686 37.212 0.473 RESID 31 (I): H 8.006 8.006 7.740 0.266 RESID 32 (G): N 107.810 107.810 107.833 -0.023 RESID 32 (G): C 175.187 175.187 175.684 -0.497 RESID 32 (G): CA 48.520 48.520 46.875 1.645 RESID 32 (G): H 7.880 7.880 7.781 0.099 RESID 33 (L): N 120.587 120.587 121.792 -1.205 RESID 33 (L): HA 4.056 4.056 4.071 -0.015 RESID 33 (L): C 180.635 180.635 179.497 1.138 RESID 33 (L): CA 58.151 58.151 57.799 0.352 RESID 33 (L): CB 41.677 41.677 41.638 0.039 RESID 33 (L): H 8.117 8.117 7.811 0.306 RESID 34 (E): N 120.332 120.332 118.367 1.965 RESID 34 (E): HA 3.973 3.973 4.114 -0.141 RESID 34 (E): C 179.479 179.479 179.303 0.176 RESID 34 (E): CA 58.862 58.862 59.085 -0.223 RESID 34 (E): CB 29.151 29.151 29.141 0.010 RESID 34 (E): H 7.763 7.763 7.730 0.033 RESID 35 (K): N 118.642 118.642 119.072 -0.430 RESID 35 (K): HA 3.913 3.913 4.036 -0.123 RESID 35 (K): C 179.149 179.149 178.501 0.648 RESID 35 (K): CA 57.842 57.842 58.582 -0.740 RESID 35 (K): CB 30.714 30.714 32.093 -1.379 RESID 35 (K): H 8.573 8.573 7.872 0.701 RESID 36 (N): N 119.047 119.047 117.199 1.848 RESID 36 (N): HA 4.308 4.308 4.470 -0.162 RESID 36 (N): C 179.782 179.782 177.212 2.570 RESID 36 (N): CA 55.659 55.659 55.548 0.111 RESID 36 (N): CB 38.192 38.192 38.387 -0.195 RESID 36 (N): H 8.348 8.348 8.175 0.173 RESID 37 (K): N 121.477 121.477 119.838 1.639 RESID 37 (K): HA 4.084 4.084 4.124 -0.040 RESID 37 (K): C 177.938 177.938 178.076 -0.138 RESID 37 (K): CA 59.290 59.290 58.682 0.608 RESID 37 (K): CB 32.209 32.209 32.306 -0.097 RESID 37 (K): H 7.956 7.956 7.668 0.288 RESID 38 (M): N 114.976 114.976 115.868 -0.892 RESID 38 (M): HA 4.519 4.519 4.399 0.120 RESID 38 (M): C 175.847 175.847 176.801 -0.954 RESID 38 (M): CA 55.264 55.264 56.523 -1.260 RESID 38 (M): CB 33.388 33.388 33.288 0.099 RESID 38 (M): H 7.394 7.394 7.601 -0.207 RESID 39 (G): N 107.575 107.575 106.317 1.258 RESID 39 (G): C 174.994 174.994 174.605 0.389 RESID 39 (G): CA 45.751 45.751 44.855 0.895 RESID 39 (G): H 7.906 7.906 7.351 0.555 RESID 40 (K): N 122.563 122.563 123.784 -1.221 RESID 40 (K): HA 4.736 4.736 4.278 0.458 RESID 40 (K): C 175.847 175.847 175.485 0.362 RESID 40 (K): CA 53.380 53.380 55.467 -2.087 RESID 40 (K): CB 30.422 30.422 31.180 -0.758 RESID 40 (K): H 7.958 7.958 7.841 0.117 RESID 41 (A): N 123.662 123.662 124.516 -0.854 RESID 41 (A): HA 4.135 4.135 4.254 -0.119 RESID 41 (A): C 178.736 178.736 178.430 0.306 RESID 41 (A): CA 55.729 55.729 53.883 1.845 RESID 41 (A): CB 19.966 19.966 19.092 0.874 RESID 41 (A): H 7.487 7.487 8.169 -0.682 RESID 42 (R): N 118.612 118.612 119.508 -0.896 RESID 42 (R): HA 4.000 4.000 3.952 0.048 RESID 42 (R): C 178.901 178.901 177.427 1.474 RESID 42 (R): CA 58.797 58.797 59.802 -1.005 RESID 42 (R): CB 28.874 28.874 29.962 -1.088 RESID 42 (R): H 8.864 8.864 8.625 0.239 RESID 43 (E): N 120.194 120.194 119.618 0.576 RESID 43 (E): HA 4.123 4.123 4.166 -0.043 RESID 43 (E): C 178.901 178.901 178.545 0.356 RESID 43 (E): CA 59.438 59.438 59.173 0.265 RESID 43 (E): CB 29.934 29.934 29.142 0.792 RESID 43 (E): H 8.062 8.062 8.285 -0.223 RESID 44 (A): N 121.369 121.369 122.178 -0.809 RESID 44 (A): HA 3.573 3.573 3.722 -0.149 RESID 44 (A): C 177.911 177.911 178.889 -0.978 RESID 44 (A): CA 55.762 55.762 55.063 0.699 RESID 44 (A): CB 18.548 18.548 18.101 0.447 RESID 44 (A): H 8.627 8.627 7.563 1.064 RESID 45 (A): N 117.108 117.108 120.445 -3.337 RESID 45 (A): HA 4.085 4.085 4.129 -0.044 RESID 45 (A): C 178.078 178.078 179.862 -1.784 RESID 45 (A): CA 55.576 55.576 55.045 0.530 RESID 45 (A): CB 17.440 17.440 18.360 -0.920 RESID 45 (A): H 8.310 8.310 7.818 0.492 RESID 46 (E): N 115.941 115.941 119.716 -3.775 RESID 46 (E): HA 3.919 3.919 4.087 -0.168 RESID 46 (E): C 179.341 179.341 179.256 0.085 RESID 46 (E): CA 59.757 59.757 59.287 0.470 RESID 46 (E): CB 29.137 29.137 29.609 -0.472 RESID 46 (E): H 7.451 7.451 7.539 -0.088 RESID 47 (Y): N 117.925 117.925 119.109 -1.184 RESID 47 (Y): HA 3.845 3.845 4.239 -0.394 RESID 47 (Y): C 178.544 178.544 178.645 -0.101 RESID 47 (Y): CA 64.664 64.664 61.251 3.413 RESID 47 (Y): CB 37.314 37.314 37.987 -0.673 RESID 47 (Y): H 7.746 7.746 7.868 -0.122 RESID 48 (F): N 118.758 118.758 118.874 -0.116 RESID 48 (F): HA 4.748 4.748 4.471 0.277 RESID 48 (F): C 178.227 178.227 178.083 0.144 RESID 48 (F): CA 59.553 59.553 59.956 -0.403 RESID 48 (F): CB 38.149 38.149 38.255 -0.106 RESID 48 (F): H 9.054 9.054 8.455 0.599 RESID 49 (F): N 120.234 120.234 121.582 -1.348 RESID 49 (F): HA 4.498 4.498 4.296 0.202 RESID 49 (F): C 176.645 176.645 177.392 -0.747 RESID 49 (F): CA 61.221 61.221 61.487 -0.266 RESID 49 (F): CB 40.289 40.289 39.163 1.126 RESID 49 (F): H 8.981 8.981 8.195 0.786 RESID 50 (R): N 117.925 117.925 118.111 -0.186 RESID 50 (R): HA 3.780 3.780 3.883 -0.103 RESID 50 (R): C 179.369 179.369 178.528 0.841 RESID 50 (R): CA 59.829 59.829 59.142 0.687 RESID 50 (R): CB 30.523 30.523 29.966 0.557 RESID 50 (R): H 8.450 8.450 8.836 -0.386 RESID 51 (A): N 120.897 120.897 122.780 -1.883 RESID 51 (A): HA 3.716 3.716 3.917 -0.201 RESID 51 (A): C 177.085 177.085 178.905 -1.820 RESID 51 (A): CA 55.098 55.098 55.187 -0.089 RESID 51 (A): CB 17.266 17.266 18.475 -1.209 RESID 51 (A): H 8.697 8.697 7.963 0.734 RESID 52 (A): N 120.007 120.007 120.881 -0.874 RESID 52 (A): HA 4.069 4.069 4.271 -0.202 RESID 52 (A): C 178.067 178.067 179.824 -1.757 RESID 52 (A): CA 56.108 56.108 55.135 0.973 RESID 52 (A): CB 17.253 17.253 18.705 -1.452 RESID 52 (A): H 8.483 8.483 8.044 0.439 RESID 53 (I): N 116.864 116.864 119.082 -2.218 RESID 53 (I): HA 3.183 3.183 3.231 -0.048 RESID 53 (I): C 178.323 178.323 177.605 0.718 RESID 53 (I): CA 65.765 65.765 65.223 0.542 RESID 53 (I): CB 38.476 38.476 37.764 0.712 RESID 53 (I): H 8.033 8.033 7.740 0.293 RESID 54 (V): N 119.604 119.604 120.252 -0.648 RESID 54 (V): HA 3.491 3.491 3.447 0.044 RESID 54 (V): C 178.200 178.200 178.129 0.071 RESID 54 (V): CA 66.376 66.376 66.477 -0.101 RESID 54 (V): CB 31.408 31.408 31.343 0.065 RESID 54 (V): H 7.126 7.126 7.547 -0.421 RESID 55 (F): N 118.386 118.386 118.053 0.333 RESID 55 (F): HA 4.536 4.536 4.131 0.405 RESID 55 (F): C 178.571 178.571 177.574 0.997 RESID 55 (F): CA 59.487 59.487 61.306 -1.819 RESID 55 (F): CB 38.157 38.157 38.094 0.063 RESID 55 (F): H 9.061 9.061 8.236 0.825 RESID 56 (Y): N 119.488 119.488 120.750 -1.262 RESID 56 (Y): HA 4.351 4.351 3.899 0.452 RESID 56 (Y): C 178.871 178.871 177.284 1.587 RESID 56 (Y): CA 59.494 59.494 61.214 -1.720 RESID 56 (Y): CB 37.803 37.803 37.942 -0.139 RESID 56 (Y): H 8.975 8.975 7.917 1.058 RESID 57 (K): N 121.083 121.083 118.628 2.455 RESID 57 (K): HA 3.463 3.463 3.613 -0.150 RESID 57 (K): C 178.103 178.103 178.071 0.032 RESID 57 (K): CA 58.845 58.845 58.783 0.062 RESID 57 (K): CB 31.725 31.725 32.168 -0.443 RESID 57 (K): H 7.753 7.753 7.808 -0.055 RESID 58 (E): N 114.098 114.098 115.408 -1.310 RESID 58 (E): HA 4.157 4.157 4.239 -0.082 RESID 58 (E): C 175.655 175.655 176.310 -0.655 RESID 58 (E): CA 55.134 55.134 55.971 -0.837 RESID 58 (E): CB 29.640 29.640 29.851 -0.211 RESID 58 (E): H 7.849 7.849 7.459 0.390 RESID 59 (H): N 115.781 115.781 113.488 2.293 RESID 59 (H): HA 4.210 4.210 4.232 -0.022 RESID 59 (H): C 173.784 173.784 174.072 -0.288 RESID 59 (H): CA 56.411 56.411 57.063 -0.652 RESID 59 (H): CB 25.838 25.838 26.814 -0.977 RESID 59 (H): H 7.659 7.659 7.253 0.406 RESID 60 (D): N 118.780 118.780 120.366 -1.586 RESID 60 (D): HA 4.859 4.859 4.720 0.139 RESID 60 (D): C 175.847 175.847 176.692 -0.845 RESID 60 (D): CA 51.803 51.803 53.999 -2.196 RESID 60 (D): CB 40.131 40.131 40.571 -0.440 RESID 60 (D): H 8.660 8.660 8.157 0.503 RESID 61 (T): N 118.884 118.884 117.616 1.268 RESID 61 (T): HA 3.763 3.763 4.019 -0.256 RESID 61 (T): C 175.886 175.886 176.259 -0.373 RESID 61 (T): CA 66.159 66.159 65.334 0.825 RESID 61 (T): CB 68.168 68.168 68.894 -0.726 RESID 61 (T): H 7.955 7.955 8.013 -0.058 RESID 62 (D): N 121.668 121.668 121.600 0.068 RESID 62 (D): HA 4.262 4.262 4.399 -0.137 RESID 62 (D): C 178.461 178.461 178.187 0.274 RESID 62 (D): CA 57.449 57.449 57.076 0.373 RESID 62 (D): CB 40.935 40.935 40.465 0.470 RESID 62 (D): H 8.298 8.298 8.231 0.067 RESID 63 (G): N 109.003 109.003 107.700 1.303 RESID 63 (G): C 175.517 175.517 175.601 -0.084 RESID 63 (G): CA 46.059 46.059 46.113 -0.054 RESID 63 (G): H 8.018 8.018 7.946 0.072 RESID 64 (L): N 122.504 122.504 123.066 -0.562 RESID 64 (L): HA 4.082 4.082 4.159 -0.077 RESID 64 (L): C 177.333 177.333 178.282 -0.949 RESID 64 (L): CA 58.493 58.493 57.556 0.937 RESID 64 (L): CB 42.107 42.107 41.894 0.213 RESID 64 (L): H 8.073 8.073 7.750 0.323 RESID 65 (R): N 118.626 118.626 118.738 -0.112 RESID 65 (R): HA 3.892 3.892 3.911 -0.019 RESID 65 (R): C 179.045 179.045 178.398 0.647 RESID 65 (R): CA 59.855 59.855 59.589 0.266 RESID 65 (R): CB 29.935 29.935 29.970 -0.035 RESID 65 (R): H 8.491 8.491 7.962 0.529 RESID 66 (R): N 119.009 119.009 118.921 0.088 RESID 66 (R): HA 3.967 3.967 4.002 -0.035 RESID 66 (R): C 178.943 178.943 178.353 0.590 RESID 66 (R): CA 59.213 59.213 58.144 1.069 RESID 66 (R): CB 29.551 29.551 29.247 0.304 RESID 66 (R): H 7.601 7.601 7.858 -0.257 RESID 67 (A): N 122.174 122.174 121.036 1.138 RESID 67 (A): HA 4.177 4.177 4.177 0.000 RESID 67 (A): C 178.654 178.654 179.495 -0.841 RESID 67 (A): CA 56.094 56.094 54.782 1.312 RESID 67 (A): CB 17.879 17.879 18.366 -0.487 RESID 67 (A): H 8.681 8.681 7.879 0.802 RESID 68 (A): N 119.208 119.208 121.178 -1.970 RESID 68 (A): HA 3.951 3.951 4.090 -0.139 RESID 68 (A): C 179.562 179.562 179.406 0.156 RESID 68 (A): CA 55.565 55.565 55.113 0.452 RESID 68 (A): CB 17.841 17.841 18.091 -0.250 RESID 68 (A): H 9.060 9.060 7.959 1.101 RESID 69 (K): N 119.434 119.434 118.715 0.719 RESID 69 (K): HA 3.990 3.990 4.030 -0.040 RESID 69 (K): C 178.929 178.929 179.000 -0.071 RESID 69 (K): CA 59.535 59.535 59.027 0.508 RESID 69 (K): CB 32.110 32.110 32.194 -0.083 RESID 69 (K): H 7.997 7.997 7.942 0.055 RESID 70 (S): N 116.406 116.406 115.050 1.356 RESID 70 (S): HA 3.908 3.908 4.332 -0.424 RESID 70 (S): C 175.957 175.957 176.511 -0.554 RESID 70 (S): CA 62.776 62.776 60.687 2.089 RESID 70 (S): CB 60.389 60.389 62.495 -2.107 RESID 70 (S): H 8.105 8.105 7.533 0.572 RESID 71 (L): N 123.712 123.712 123.710 0.002 RESID 71 (L): HA 4.081 4.081 4.261 -0.180 RESID 71 (L): C 176.893 176.893 178.041 -1.148 RESID 71 (L): CA 58.977 58.977 58.330 0.647 RESID 71 (L): CB 42.444 42.444 41.956 0.488 RESID 71 (L): H 8.315 8.315 7.886 0.429 RESID 72 (K): N 117.431 117.431 117.108 0.323 RESID 72 (K): HA 3.862 3.862 3.976 -0.114 RESID 72 (K): C 179.617 179.617 178.810 0.807 RESID 72 (K): CA 59.540 59.540 59.499 0.041 RESID 72 (K): CB 31.990 31.990 31.862 0.128 RESID 72 (K): H 7.785 7.785 7.606 0.179 RESID 73 (E): N 117.402 117.402 119.980 -2.578 RESID 73 (E): HA 4.019 4.019 4.291 -0.272 RESID 73 (E): C 178.475 178.475 178.892 -0.417 RESID 73 (E): CA 58.645 58.645 58.266 0.379 RESID 73 (E): CB 29.409 29.409 29.521 -0.112 RESID 73 (E): H 7.920 7.920 7.776 0.144 RESID 74 (A): N 122.211 122.211 123.025 -0.814 RESID 74 (A): HA 4.319 4.319 4.241 0.078 RESID 74 (A): C 178.839 178.839 179.335 -0.496 RESID 74 (A): CA 54.378 54.378 55.059 -0.680 RESID 74 (A): CB 17.530 17.530 18.609 -1.079 RESID 74 (A): H 8.010 8.010 7.939 0.071 RESID 75 (I): N 113.486 113.486 117.760 -4.274 RESID 75 (I): HA 3.415 3.415 3.674 -0.259 RESID 75 (I): C 177.333 177.333 177.752 -0.419 RESID 75 (I): CA 65.814 65.814 65.076 0.738 RESID 75 (I): CB 38.197 38.197 37.843 0.354 RESID 75 (I): H 7.405 7.405 7.640 -0.235 RESID 76 (T): N 105.977 105.977 111.799 -5.822 RESID 76 (T): HA 3.963 3.963 4.134 -0.171 RESID 76 (T): C 174.609 174.609 175.676 -1.067 RESID 76 (T): CA 63.773 63.773 64.814 -1.041 RESID 76 (T): CB 68.757 68.757 68.295 0.462 RESID 76 (T): H 7.217 7.217 7.792 -0.575 RESID 77 (A): N 122.534 122.534 124.280 -1.746 RESID 77 (A): HA 4.417 4.417 4.523 -0.106 RESID 77 (A): C 177.085 177.085 177.331 -0.246 RESID 77 (A): CA 51.628 51.628 51.604 0.024 RESID 77 (A): CB 19.781 19.781 19.386 0.396 RESID 77 (A): H 7.486 7.486 7.202 0.284 RESID 78 (I): N 123.223 123.223 122.840 0.383 RESID 78 (I): HA 4.212 4.212 4.069 0.143 RESID 78 (I): C 174.939 174.939 174.564 0.375 RESID 78 (I): CA 59.798 59.798 60.619 -0.821 RESID 78 (I): CB 39.616 39.616 37.729 1.887 RESID 78 (I): H 7.428 7.428 7.182 0.246 RESID 79 (P): HA 4.438 4.438 4.520 -0.082 RESID 79 (P): CA 64.085 64.085 62.205 1.880 RESID 79 (P): CB 32.309 32.309 32.363 -0.054 RESID 83 (G): N 105.726 105.726 107.588 -1.862 RESID 83 (G): C 175.765 175.765 174.422 1.343 RESID 83 (G): CA 46.491 46.491 44.979 1.512 RESID 83 (G): H 7.613 7.613 7.982 -0.369 RESID 84 (R): HA 3.884 3.884 3.748 0.136 RESID 84 (R): CA 60.321 60.321 58.466 1.855 RESID 84 (R): CB 30.827 30.827 28.246 2.581 RESID 86 (E): HA 3.984 3.984 3.971 0.013 RESID 86 (E): C 179.163 179.163 178.318 0.845 RESID 86 (E): CA 59.196 59.196 58.953 0.243 RESID 86 (E): CB 28.928 28.928 28.977 -0.049 RESID 86 (E): H 7.965 7.965 7.886 0.079 RESID 87 (A): N 122.092 122.092 121.192 0.900 RESID 87 (A): HA 4.199 4.199 4.122 0.077 RESID 87 (A): C 178.980 178.980 179.072 -0.092 RESID 87 (A): CA 54.669 54.669 53.671 0.998 RESID 87 (A): CB 18.413 18.413 18.661 -0.248 RESID 87 (A): H 8.108 8.108 7.528 0.580 RESID 88 (K): N 118.808 118.808 119.531 -0.723 RESID 88 (K): HA 3.893 3.893 3.981 -0.088 RESID 88 (K): C 179.341 179.341 179.046 0.295 RESID 88 (K): CA 60.003 60.003 58.951 1.052 RESID 88 (K): CB 32.226 32.226 32.127 0.099 RESID 88 (K): H 8.501 8.501 7.507 0.994 RESID 89 (E): N 119.454 119.454 118.476 0.978 RESID 89 (E): HA 3.995 3.995 3.981 0.014 RESID 89 (E): C 179.017 179.017 178.767 0.250 RESID 89 (E): CA 58.943 58.943 58.789 0.154 RESID 89 (E): CB 28.832 28.832 28.762 0.071 RESID 89 (E): H 7.544 7.544 7.935 -0.391 RESID 90 (M): N 119.262 119.262 117.058 2.204 RESID 90 (M): HA 3.284 3.284 3.653 -0.369 RESID 90 (M): C 177.003 177.003 177.633 -0.630 RESID 90 (M): CA 59.168 59.168 57.989 1.179 RESID 90 (M): CB 33.468 33.468 31.463 2.005 RESID 90 (M): H 7.600 7.600 7.091 0.509 RESID 91 (A): N 120.041 120.041 121.687 -1.646 RESID 91 (A): HA 3.868 3.868 3.906 -0.038 RESID 91 (A): C 179.039 179.039 178.865 0.174 RESID 91 (A): CA 55.030 55.030 54.933 0.097 RESID 91 (A): CB 18.084 18.084 17.914 0.170 RESID 91 (A): H 8.212 8.212 7.623 0.589 RESID 92 (K): N 118.442 118.442 118.159 0.283 RESID 92 (K): HA 3.922 3.922 3.830 0.092 RESID 92 (K): C 178.874 178.874 178.109 0.765 RESID 92 (K): CA 59.121 59.121 59.788 -0.667 RESID 92 (K): CB 32.243 32.243 32.169 0.075 RESID 92 (K): H 7.819 7.819 7.558 0.261 RESID 93 (K): N 119.228 119.228 118.079 1.149 RESID 93 (K): HA 3.577 3.577 3.605 -0.028 RESID 93 (K): C 176.618 176.618 178.121 -1.503 RESID 93 (K): CA 58.126 58.126 58.479 -0.353 RESID 93 (K): CB 31.145 31.145 31.550 -0.405 RESID 93 (K): H 7.449 7.449 7.131 0.318 RESID 94 (A): N 117.825 117.825 120.577 -2.752 RESID 94 (A): HA 3.781 3.781 3.943 -0.162 RESID 94 (A): C 178.736 178.736 179.628 -0.892 RESID 94 (A): CA 54.878 54.878 55.293 -0.415 RESID 94 (A): CB 17.243 17.243 18.232 -0.989 RESID 94 (A): H 7.698 7.698 7.672 0.026 RESID 95 (E): N 115.361 115.361 118.504 -3.143 RESID 95 (E): HA 3.909 3.909 4.124 -0.215 RESID 95 (E): C 178.984 178.984 179.073 -0.089 RESID 95 (E): CA 59.380 59.380 59.002 0.378 RESID 95 (E): CB 29.476 29.476 29.461 0.015 RESID 95 (E): H 7.907 7.907 7.709 0.198 RESID 96 (E): N 121.608 121.608 119.830 1.778 RESID 96 (E): HA 3.949 3.949 4.094 -0.145 RESID 96 (E): C 180.249 180.249 179.438 0.811 RESID 96 (E): CA 59.197 59.197 58.990 0.207 RESID 96 (E): CB 28.880 28.880 29.161 -0.281 RESID 96 (E): H 7.815 7.815 8.118 -0.303 RESID 97 (W): N 122.511 122.511 119.868 2.643 RESID 97 (W): HA 4.398 4.398 4.514 -0.116 RESID 97 (W): C 178.007 178.007 178.598 -0.591 RESID 97 (W): CA 57.736 57.736 58.986 -1.250 RESID 97 (W): CB 27.978 27.978 28.317 -0.339 RESID 97 (W): H 8.069 8.069 8.451 -0.382 RESID 98 (L): N 119.235 119.235 121.500 -2.265 RESID 98 (L): HA 4.083 4.083 4.058 0.025 RESID 98 (L): C 178.599 178.599 178.994 -0.395 RESID 98 (L): CA 57.654 57.654 58.475 -0.821 RESID 98 (L): CB 41.965 41.965 41.713 0.252 RESID 98 (L): H 8.077 8.077 7.650 0.427 RESID 99 (Q): N 117.609 117.609 117.178 0.431 RESID 99 (Q): HA 4.116 4.116 4.012 0.104 RESID 99 (Q): C 177.636 177.636 178.013 -0.377 RESID 99 (Q): CA 57.720 57.720 58.258 -0.538 RESID 99 (Q): CB 28.246 28.246 28.263 -0.017 RESID 99 (Q): H 8.077 8.077 8.092 -0.015 RESID 100 (A): N 122.106 122.106 121.060 1.046 RESID 100 (A): HA 4.305 4.305 4.240 0.065 RESID 100 (A): C 179.424 179.424 179.253 0.171 RESID 100 (A): CA 54.053 54.053 54.344 -0.291 RESID 100 (A): CB 18.553 18.553 18.806 -0.253 RESID 100 (A): H 7.944 7.944 7.784 0.160 RESID 101 (E): N 117.817 117.817 116.349 1.468 RESID 101 (E): HA 4.356 4.356 4.308 0.048 RESID 101 (E): C 177.415 177.415 178.813 -1.398 RESID 101 (E): CA 57.013 57.013 58.093 -1.079 RESID 101 (E): CB 30.399 30.399 30.135 0.264 RESID 101 (E): H 8.162 8.162 8.126 0.036 RESID 102 (Q): N 118.194 118.194 118.992 -0.798 RESID 102 (Q): HA 4.334 4.334 4.450 -0.116 RESID 102 (Q): C 175.755 175.755 174.901 0.854 RESID 102 (Q): CA 56.327 56.327 54.340 1.987 RESID 102 (Q): CB 29.294 29.294 26.518 2.776 RESID 102 (Q): H 8.094 8.094 7.812 0.282 RESID 103 (N): N 119.032 119.032 121.007 -1.975 RESID 103 (N): HA 4.790 4.790 4.757 0.033 RESID 103 (N): C 173.949 173.949 174.642 -0.693 RESID 103 (N): CA 53.029 53.029 52.758 0.271 RESID 103 (N): CB 39.050 39.050 39.584 -0.534 RESID 103 (N): H 8.149 8.149 7.742 0.407 N HA C CA CB H RESID 3 (E): 1.562 0.223 ----- -1.046 -0.281 0.282 RESID 4 (N): ----- 0.150 -1.370 -0.918 0.415 ----- RESID 5 (I): -1.568 0.000 ----- -0.907 0.017 0.315 RESID 6 (A): 1.913 0.289 ----- -0.909 0.109 -0.248 RESID 7 (K): ----- 0.077 -0.053 -0.485 -0.157 ----- RESID 8 (F): 2.930 0.451 -0.726 -1.666 1.084 0.401 RESID 9 (E): ----- -0.033 ----- -0.029 0.343 ----- RESID 11 (A): 1.794 -0.020 ----- 1.074 -0.834 0.413 RESID 12 (Y): ----- -0.202 ----- 0.134 -0.578 ----- RESID 13 (K): -7.767 -0.225 ----- 0.550 -0.837 -0.272 RESID 14 (K): ----- -0.422 ----- 1.415 -1.892 0.192 RESID 15 (A): ----- -0.500 0.024 1.695 -1.139 ----- RESID 16 (E): 1.322 0.096 1.826 -0.122 0.409 0.178 RESID 17 (E): 3.681 -0.203 ----- 1.747 -0.291 -0.324 RESID 18 (L): ----- -0.039 ----- 0.464 -0.868 0.477 RESID 19 (N): ----- -0.043 -0.949 -0.642 -0.994 ----- RESID 20 (Q): 0.591 -0.004 1.264 -0.438 -0.445 0.582 RESID 21 (G): -0.299 ----- ----- 1.618 ----- -0.007 RESID 23 (L): ----- 0.073 1.894 -0.472 -0.250 ----- RESID 24 (M): 4.519 -0.117 ----- ----- 1.739 0.930 RESID 25 (G): -0.561 ----- -0.642 1.171 ----- -0.017 RESID 26 (R): -3.246 -0.206 0.177 0.042 0.005 0.504 RESID 27 (A): -0.585 0.105 0.104 0.834 0.242 -0.604 RESID 28 (L): -1.572 -0.004 -0.768 0.425 0.638 -0.005 RESID 29 (Y): -0.414 -0.373 -1.229 1.298 0.543 0.149 RESID 30 (N): -0.863 0.157 1.071 -0.497 -1.720 0.650 RESID 31 (I): 1.908 -0.186 0.374 1.219 0.473 0.266 RESID 32 (G): -0.023 ----- -0.497 1.645 ----- 0.099 RESID 33 (L): -1.205 -0.015 1.138 0.352 0.039 0.306 RESID 34 (E): 1.965 -0.141 0.176 -0.223 0.010 0.033 RESID 35 (K): -0.430 -0.123 0.648 -0.740 -1.379 0.701 RESID 36 (N): 1.848 -0.162 2.570 0.111 -0.195 0.173 RESID 37 (K): 1.639 -0.040 -0.138 0.608 -0.097 0.288 RESID 38 (M): -0.892 0.120 -0.954 -1.260 0.099 -0.207 RESID 39 (G): 1.258 ----- 0.389 0.895 ----- 0.555 RESID 40 (K): -1.221 0.458 0.362 -2.087 -0.758 0.117 RESID 41 (A): -0.854 -0.119 0.306 1.845 0.874 -0.682 RESID 42 (R): -0.896 0.048 1.474 -1.005 -1.088 0.239 RESID 43 (E): 0.576 -0.043 0.356 0.265 0.792 -0.223 RESID 44 (A): -0.809 -0.149 -0.978 0.699 0.447 1.064 RESID 45 (A): -3.337 -0.044 -1.784 0.530 -0.920 0.492 RESID 46 (E): -3.775 -0.168 0.085 0.470 -0.472 -0.088 RESID 47 (Y): -1.184 -0.394 -0.101 3.413 -0.673 -0.122 RESID 48 (F): -0.116 0.277 0.144 -0.403 -0.106 0.599 RESID 49 (F): -1.348 0.202 -0.747 -0.266 1.126 0.786 RESID 50 (R): -0.186 -0.103 0.841 0.687 0.557 -0.386 RESID 51 (A): -1.883 -0.201 -1.820 -0.089 -1.209 0.734 RESID 52 (A): -0.874 -0.202 -1.757 0.973 -1.452 0.439 RESID 53 (I): -2.218 -0.048 0.718 0.542 0.712 0.293 RESID 54 (V): -0.648 0.044 0.071 -0.101 0.065 -0.421 RESID 55 (F): 0.333 0.405 0.997 -1.819 0.063 0.825 RESID 56 (Y): -1.262 0.452 1.587 -1.720 -0.139 1.058 RESID 57 (K): 2.455 -0.150 0.032 0.062 -0.443 -0.055 RESID 58 (E): -1.310 -0.082 -0.655 -0.837 -0.211 0.390 RESID 59 (H): 2.293 -0.022 -0.288 -0.652 -0.977 0.406 RESID 60 (D): -1.586 0.139 -0.845 -2.196 -0.440 0.503 RESID 61 (T): 1.268 -0.256 -0.373 0.825 -0.726 -0.058 RESID 62 (D): 0.068 -0.137 0.274 0.373 0.470 0.067 RESID 63 (G): 1.303 ----- -0.084 -0.054 ----- 0.072 RESID 64 (L): -0.562 -0.077 -0.949 0.937 0.213 0.323 RESID 65 (R): -0.112 -0.019 0.647 0.266 -0.035 0.529 RESID 66 (R): 0.088 -0.035 0.590 1.069 0.304 -0.257 RESID 67 (A): 1.138 0.000 -0.841 1.312 -0.487 0.802 RESID 68 (A): -1.970 -0.139 0.156 0.452 -0.250 1.101 RESID 69 (K): 0.719 -0.040 -0.071 0.508 -0.083 0.055 RESID 70 (S): 1.356 -0.424 -0.554 2.089 -2.107 0.572 RESID 71 (L): 0.002 -0.180 -1.148 0.647 0.488 0.429 RESID 72 (K): 0.323 -0.114 0.807 0.041 0.128 0.179 RESID 73 (E): -2.578 -0.272 -0.417 0.379 -0.112 0.144 RESID 74 (A): -0.814 0.078 -0.496 -0.680 -1.079 0.071 RESID 75 (I): -4.274 -0.259 -0.419 0.738 0.354 -0.235 RESID 76 (T): -5.822 -0.171 -1.067 -1.041 0.462 -0.575 RESID 77 (A): -1.746 -0.106 -0.246 0.024 0.396 0.284 RESID 78 (I): 0.383 0.143 0.375 -0.821 1.887 0.246 RESID 79 (P): ----- -0.082 ----- 1.880 -0.054 ----- RESID 83 (G): -1.862 ----- 1.343 1.512 ----- -0.369 RESID 84 (R): ----- 0.136 ----- 1.855 2.581 ----- RESID 86 (E): ----- 0.013 0.845 0.243 -0.049 0.079 RESID 87 (A): 0.900 0.077 -0.092 0.998 -0.248 0.580 RESID 88 (K): -0.723 -0.088 0.295 1.052 0.099 0.994 RESID 89 (E): 0.978 0.014 0.250 0.154 0.071 -0.391 RESID 90 (M): 2.204 -0.369 -0.630 1.179 2.005 0.509 RESID 91 (A): -1.646 -0.038 0.174 0.097 0.170 0.589 RESID 92 (K): 0.283 0.092 0.765 -0.667 0.075 0.261 RESID 93 (K): 1.149 -0.028 -1.503 -0.353 -0.405 0.318 RESID 94 (A): -2.752 -0.162 -0.892 -0.415 -0.989 0.026 RESID 95 (E): -3.143 -0.215 -0.089 0.378 0.015 0.198 RESID 96 (E): 1.778 -0.145 0.811 0.207 -0.281 -0.303 RESID 97 (W): 2.643 -0.116 -0.591 -1.250 -0.339 -0.382 RESID 98 (L): -2.265 0.025 -0.395 -0.821 0.252 0.427 RESID 99 (Q): 0.431 0.104 -0.377 -0.538 -0.017 -0.015 RESID 100 (A): 1.046 0.065 0.171 -0.291 -0.253 0.160 RESID 101 (E): 1.468 0.048 -1.398 -1.079 0.264 0.036 RESID 102 (Q): -0.798 -0.116 0.854 1.987 2.776 0.282 RESID 103 (N): -1.975 0.033 -0.693 0.271 -0.534 0.407 DATA CS_STAT_INFO N RMS: 2.018 ppm Count: 83 Average Difference: 0.287 +/- 2.009 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 102 Average Difference: 0.071 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 82 Average Difference: 0.026 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 95 Average Difference: -0.203 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 90 Average Difference: 0.059 +/- 0.838 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 86 Average Difference: -0.220 +/- 0.396 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.639 -0.065 RESID 2 (D): C 176.630 176.630 175.392 1.238 RESID 2 (D): CA 55.042 55.042 53.815 1.227 RESID 2 (D): CB 40.901 40.901 41.737 -0.836 RESID 3 (E): N 121.683 121.683 122.033 -0.350 RESID 3 (E): HA 4.180 4.180 4.259 -0.079 RESID 3 (E): CA 57.896 57.896 57.188 0.709 RESID 3 (E): CB 29.407 29.407 30.656 -1.249 RESID 3 (E): H 8.889 8.889 8.577 0.312 RESID 4 (N): HA 4.445 4.445 4.357 0.088 RESID 4 (N): C 176.095 176.095 177.387 -1.292 RESID 4 (N): CA 54.645 54.645 55.252 -0.607 RESID 4 (N): CB 37.806 37.806 37.863 -0.057 RESID 5 (I): N 119.355 119.355 120.414 -1.059 RESID 5 (I): HA 3.877 3.877 3.749 0.128 RESID 5 (I): CA 64.081 64.081 64.864 -0.783 RESID 5 (I): CB 37.691 37.691 37.461 0.230 RESID 5 (I): H 8.018 8.018 8.131 -0.113 RESID 6 (A): N 123.430 123.430 121.458 1.972 RESID 6 (A): HA 4.249 4.249 3.973 0.276 RESID 6 (A): CA 54.171 54.171 54.854 -0.683 RESID 6 (A): CB 18.244 18.244 18.186 0.058 RESID 6 (A): H 8.041 8.041 7.684 0.357 RESID 7 (K): HA 4.030 4.030 3.934 0.096 RESID 7 (K): C 178.778 178.778 178.932 -0.154 RESID 7 (K): CA 58.754 58.754 59.082 -0.328 RESID 7 (K): CB 32.013 32.013 32.162 -0.149 RESID 8 (F): N 120.439 120.439 117.468 2.971 RESID 8 (F): HA 4.674 4.674 4.266 0.408 RESID 8 (F): C 177.470 177.470 178.507 -1.037 RESID 8 (F): CA 59.155 59.155 60.465 -1.310 RESID 8 (F): CB 39.276 39.276 38.556 0.720 RESID 8 (F): H 7.908 7.908 7.645 0.263 RESID 9 (E): HA 4.129 4.129 4.195 -0.066 RESID 9 (E): CA 59.112 59.112 58.557 0.555 RESID 9 (E): CB 29.794 29.794 29.419 0.375 RESID 11 (A): N 122.712 122.712 121.582 1.130 RESID 11 (A): HA 4.206 4.206 4.337 -0.131 RESID 11 (A): CA 54.170 54.170 53.346 0.824 RESID 11 (A): CB 18.261 18.261 19.940 -1.679 RESID 11 (A): H 7.945 7.945 7.891 0.054 RESID 12 (Y): HA 4.121 4.121 4.759 -0.638 RESID 12 (Y): CA 59.166 59.166 57.340 1.827 RESID 12 (Y): CB 38.000 38.000 41.281 -3.281 RESID 13 (K): N 120.452 120.452 122.210 -1.758 RESID 13 (K): HA 4.040 4.040 4.431 -0.391 RESID 13 (K): CA 57.813 57.813 54.261 3.553 RESID 13 (K): CB 32.327 32.327 34.744 -2.417 RESID 13 (K): H 8.017 8.017 7.744 0.273 RESID 14 (K): HA 4.154 4.154 4.175 -0.021 RESID 14 (K): CA 57.675 57.675 55.221 2.454 RESID 14 (K): CB 32.196 32.196 33.191 -0.995 RESID 14 (K): H 8.011 8.011 8.156 -0.145 RESID 15 (A): HA 4.272 4.272 4.399 -0.128 RESID 15 (A): C 179.056 179.056 177.753 1.303 RESID 15 (A): CA 53.971 53.971 53.517 0.454 RESID 15 (A): CB 18.684 18.684 18.649 0.035 RESID 16 (E): N 120.136 120.136 116.373 3.763 RESID 16 (E): HA 4.215 4.215 4.049 0.166 RESID 16 (E): C 179.176 179.176 177.716 1.460 RESID 16 (E): CA 58.499 58.499 57.965 0.534 RESID 16 (E): CB 29.915 29.915 28.974 0.941 RESID 16 (E): H 8.599 8.599 8.479 0.120 RESID 17 (E): N 120.683 120.683 120.037 0.646 RESID 17 (E): HA 4.074 4.074 4.047 0.027 RESID 17 (E): CA 58.104 58.104 58.242 -0.138 RESID 17 (E): CB 29.718 29.718 29.885 -0.167 RESID 17 (E): H 8.009 8.009 7.622 0.387 RESID 18 (L): HA 4.330 4.330 4.507 -0.177 RESID 18 (L): CA 54.498 54.498 53.716 0.782 RESID 18 (L): CB 41.969 41.969 43.408 -1.439 RESID 18 (L): H 7.614 7.614 7.899 -0.285 RESID 19 (N): HA 4.409 4.409 4.629 -0.220 RESID 19 (N): C 174.609 174.609 174.812 -0.203 RESID 19 (N): CA 53.676 53.676 53.448 0.228 RESID 19 (N): CB 37.825 37.825 38.162 -0.337 RESID 20 (Q): N 118.736 118.736 121.302 -2.566 RESID 20 (Q): HA 4.460 4.460 4.542 -0.082 RESID 20 (Q): C 176.659 176.659 175.443 1.216 RESID 20 (Q): CA 54.688 54.688 55.493 -0.805 RESID 20 (Q): CB 28.164 28.164 28.725 -0.561 RESID 20 (Q): H 8.340 8.340 7.927 0.413 RESID 21 (G): N 111.864 111.864 110.663 1.201 RESID 21 (G): CA 47.053 47.053 46.928 0.125 RESID 21 (G): H 8.455 8.455 8.712 -0.257 RESID 23 (L): HA 4.263 4.263 4.321 -0.058 RESID 23 (L): C 179.620 179.620 176.694 2.926 RESID 23 (L): CA 56.394 56.394 55.186 1.208 RESID 23 (L): CB 41.551 41.551 42.614 -1.063 RESID 24 (M): N 120.657 120.657 113.370 7.287 RESID 24 (M): HA 4.077 4.077 4.602 -0.525 RESID 24 (M): CB 34.035 34.035 34.523 -0.487 RESID 24 (M): H 8.219 8.219 7.475 0.744 RESID 25 (G): N 106.956 106.956 107.512 -0.556 RESID 25 (G): C 175.016 175.016 175.316 -0.300 RESID 25 (G): CA 47.771 47.771 46.343 1.428 RESID 25 (G): H 8.589 8.589 8.633 -0.044 RESID 26 (R): N 119.970 119.970 122.090 -2.120 RESID 26 (R): HA 4.216 4.216 4.308 -0.092 RESID 26 (R): C 177.966 177.966 177.908 0.058 RESID 26 (R): CA 59.727 59.727 58.845 0.882 RESID 26 (R): CB 30.263 30.263 30.259 0.004 RESID 26 (R): H 8.297 8.297 7.822 0.475 RESID 27 (A): N 121.499 121.499 121.237 0.262 RESID 27 (A): HA 4.264 4.264 4.009 0.255 RESID 27 (A): C 179.878 179.878 179.220 0.658 RESID 27 (A): CA 55.700 55.700 54.466 1.234 RESID 27 (A): CB 18.323 18.323 17.553 0.770 RESID 27 (A): H 7.816 7.816 7.989 -0.173 RESID 28 (L): N 117.285 117.285 119.428 -2.143 RESID 28 (L): HA 4.027 4.027 3.928 0.099 RESID 28 (L): C 178.158 178.158 178.487 -0.329 RESID 28 (L): CA 58.094 58.094 57.614 0.481 RESID 28 (L): CB 42.254 42.254 41.927 0.327 RESID 28 (L): H 8.066 8.066 7.545 0.521 RESID 29 (Y): N 119.594 119.594 119.454 0.140 RESID 29 (Y): HA 3.994 3.994 4.228 -0.234 RESID 29 (Y): C 176.382 176.382 177.788 -1.406 RESID 29 (Y): CA 62.667 62.667 61.910 0.757 RESID 29 (Y): CB 38.910 38.910 38.445 0.465 RESID 29 (Y): H 8.568 8.568 7.815 0.753 RESID 30 (N): N 116.978 116.978 117.306 -0.328 RESID 30 (N): HA 4.261 4.261 4.315 -0.054 RESID 30 (N): C 178.521 178.521 177.077 1.444 RESID 30 (N): CA 55.924 55.924 56.418 -0.494 RESID 30 (N): CB 36.463 36.463 38.110 -1.647 RESID 30 (N): H 8.290 8.290 7.624 0.666 RESID 31 (I): N 122.107 122.107 119.403 2.704 RESID 31 (I): HA 3.357 3.357 3.668 -0.311 RESID 31 (I): C 178.007 178.007 177.379 0.628 RESID 31 (I): CA 66.197 66.197 63.817 2.380 RESID 31 (I): CB 37.686 37.686 36.845 0.841 RESID 31 (I): H 8.006 8.006 6.971 1.035 RESID 32 (G): N 107.810 107.810 108.446 -0.636 RESID 32 (G): C 175.187 175.187 175.642 -0.455 RESID 32 (G): CA 48.520 48.520 46.869 1.651 RESID 32 (G): H 7.880 7.880 7.828 0.052 RESID 33 (L): N 120.587 120.587 121.383 -0.796 RESID 33 (L): HA 4.056 4.056 3.988 0.068 RESID 33 (L): C 180.635 180.635 179.881 0.754 RESID 33 (L): CA 58.151 58.151 57.685 0.466 RESID 33 (L): CB 41.677 41.677 41.642 0.035 RESID 33 (L): H 8.117 8.117 7.675 0.442 RESID 34 (E): N 120.332 120.332 119.459 0.873 RESID 34 (E): HA 3.973 3.973 4.149 -0.176 RESID 34 (E): C 179.479 179.479 179.055 0.424 RESID 34 (E): CA 58.862 58.862 59.138 -0.276 RESID 34 (E): CB 29.151 29.151 29.132 0.019 RESID 34 (E): H 7.763 7.763 7.772 -0.009 RESID 35 (K): N 118.642 118.642 118.867 -0.225 RESID 35 (K): HA 3.913 3.913 4.106 -0.193 RESID 35 (K): C 179.149 179.149 178.783 0.366 RESID 35 (K): CA 57.842 57.842 58.855 -1.013 RESID 35 (K): CB 30.714 30.714 32.396 -1.682 RESID 35 (K): H 8.573 8.573 7.912 0.661 RESID 36 (N): N 119.047 119.047 117.606 1.441 RESID 36 (N): HA 4.308 4.308 4.481 -0.173 RESID 36 (N): C 179.782 179.782 177.727 2.055 RESID 36 (N): CA 55.659 55.659 55.663 -0.004 RESID 36 (N): CB 38.192 38.192 38.272 -0.080 RESID 36 (N): H 8.348 8.348 8.225 0.123 RESID 37 (K): N 121.477 121.477 119.696 1.781 RESID 37 (K): HA 4.084 4.084 4.092 -0.008 RESID 37 (K): C 177.938 177.938 177.703 0.235 RESID 37 (K): CA 59.290 59.290 58.820 0.470 RESID 37 (K): CB 32.209 32.209 32.234 -0.025 RESID 37 (K): H 7.956 7.956 7.707 0.249 RESID 38 (M): N 114.976 114.976 117.195 -2.219 RESID 38 (M): HA 4.519 4.519 4.456 0.063 RESID 38 (M): C 175.847 175.847 176.761 -0.914 RESID 38 (M): CA 55.264 55.264 55.605 -0.341 RESID 38 (M): CB 33.388 33.388 32.772 0.616 RESID 38 (M): H 7.394 7.394 7.571 -0.177 RESID 39 (G): N 107.575 107.575 107.757 -0.182 RESID 39 (G): C 174.994 174.994 174.602 0.392 RESID 39 (G): CA 45.751 45.751 45.357 0.394 RESID 39 (G): H 7.906 7.906 7.792 0.114 RESID 40 (K): N 122.563 122.563 121.959 0.604 RESID 40 (K): HA 4.736 4.736 4.448 0.288 RESID 40 (K): C 175.847 175.847 175.479 0.368 RESID 40 (K): CA 53.380 53.380 55.073 -1.693 RESID 40 (K): CB 30.422 30.422 30.902 -0.480 RESID 40 (K): H 7.958 7.958 7.793 0.165 RESID 41 (A): N 123.662 123.662 125.316 -1.654 RESID 41 (A): HA 4.135 4.135 4.189 -0.054 RESID 41 (A): C 178.736 178.736 178.829 -0.093 RESID 41 (A): CA 55.729 55.729 54.845 0.884 RESID 41 (A): CB 19.966 19.966 18.983 0.984 RESID 41 (A): H 7.487 7.487 8.097 -0.610 RESID 42 (R): N 118.612 118.612 118.463 0.149 RESID 42 (R): HA 4.000 4.000 4.014 -0.014 RESID 42 (R): C 178.901 178.901 177.827 1.074 RESID 42 (R): CA 58.797 58.797 59.197 -0.400 RESID 42 (R): CB 28.874 28.874 29.615 -0.741 RESID 42 (R): H 8.864 8.864 8.564 0.300 RESID 43 (E): N 120.194 120.194 118.876 1.318 RESID 43 (E): HA 4.123 4.123 4.034 0.089 RESID 43 (E): C 178.901 178.901 178.372 0.529 RESID 43 (E): CA 59.438 59.438 59.473 -0.035 RESID 43 (E): CB 29.934 29.934 28.660 1.274 RESID 43 (E): H 8.062 8.062 8.393 -0.331 RESID 44 (A): N 121.369 121.369 122.001 -0.632 RESID 44 (A): HA 3.573 3.573 3.907 -0.334 RESID 44 (A): C 177.911 177.911 178.768 -0.857 RESID 44 (A): CA 55.762 55.762 54.959 0.803 RESID 44 (A): CB 18.548 18.548 18.245 0.303 RESID 44 (A): H 8.627 8.627 7.911 0.716 RESID 45 (A): N 117.108 117.108 120.610 -3.502 RESID 45 (A): HA 4.085 4.085 4.150 -0.065 RESID 45 (A): C 178.078 178.078 179.699 -1.621 RESID 45 (A): CA 55.576 55.576 54.765 0.811 RESID 45 (A): CB 17.440 17.440 18.219 -0.779 RESID 45 (A): H 8.310 8.310 7.759 0.551 RESID 46 (E): N 115.941 115.941 118.866 -2.925 RESID 46 (E): HA 3.919 3.919 4.067 -0.148 RESID 46 (E): C 179.341 179.341 178.911 0.430 RESID 46 (E): CA 59.757 59.757 59.487 0.270 RESID 46 (E): CB 29.137 29.137 29.050 0.087 RESID 46 (E): H 7.451 7.451 8.086 -0.635 RESID 47 (Y): N 117.925 117.925 118.710 -0.785 RESID 47 (Y): HA 3.845 3.845 4.301 -0.456 RESID 47 (Y): C 178.544 178.544 178.610 -0.066 RESID 47 (Y): CA 64.664 64.664 60.977 3.687 RESID 47 (Y): CB 37.314 37.314 37.959 -0.645 RESID 47 (Y): H 7.746 7.746 7.168 0.578 RESID 48 (F): N 118.758 118.758 118.617 0.141 RESID 48 (F): HA 4.748 4.748 4.354 0.394 RESID 48 (F): C 178.227 178.227 177.995 0.232 RESID 48 (F): CA 59.553 59.553 59.818 -0.265 RESID 48 (F): CB 38.149 38.149 38.200 -0.051 RESID 48 (F): H 9.054 9.054 8.069 0.985 RESID 49 (F): N 120.234 120.234 121.983 -1.749 RESID 49 (F): HA 4.498 4.498 4.348 0.150 RESID 49 (F): C 176.645 176.645 177.099 -0.454 RESID 49 (F): CA 61.221 61.221 61.089 0.133 RESID 49 (F): CB 40.289 40.289 39.340 0.950 RESID 49 (F): H 8.981 8.981 8.384 0.597 RESID 50 (R): N 117.925 117.925 118.491 -0.566 RESID 50 (R): HA 3.780 3.780 3.786 -0.006 RESID 50 (R): C 179.369 179.369 178.630 0.739 RESID 50 (R): CA 59.829 59.829 59.074 0.755 RESID 50 (R): CB 30.523 30.523 29.994 0.529 RESID 50 (R): H 8.450 8.450 8.584 -0.134 RESID 51 (A): N 120.897 120.897 121.831 -0.934 RESID 51 (A): HA 3.716 3.716 3.874 -0.158 RESID 51 (A): C 177.085 177.085 178.321 -1.236 RESID 51 (A): CA 55.098 55.098 54.654 0.444 RESID 51 (A): CB 17.266 17.266 18.322 -1.056 RESID 51 (A): H 8.697 8.697 8.000 0.697 RESID 52 (A): N 120.007 120.007 121.126 -1.119 RESID 52 (A): HA 4.069 4.069 4.250 -0.181 RESID 52 (A): C 178.067 178.067 179.727 -1.660 RESID 52 (A): CA 56.108 56.108 54.993 1.115 RESID 52 (A): CB 17.253 17.253 18.578 -1.325 RESID 52 (A): H 8.483 8.483 7.655 0.828 RESID 53 (I): N 116.864 116.864 119.458 -2.594 RESID 53 (I): HA 3.183 3.183 3.408 -0.225 RESID 53 (I): C 178.323 178.323 177.584 0.739 RESID 53 (I): CA 65.765 65.765 65.266 0.499 RESID 53 (I): CB 38.476 38.476 37.596 0.880 RESID 53 (I): H 8.033 8.033 8.041 -0.008 RESID 54 (V): N 119.604 119.604 119.576 0.028 RESID 54 (V): HA 3.491 3.491 3.532 -0.041 RESID 54 (V): C 178.200 178.200 178.556 -0.356 RESID 54 (V): CA 66.376 66.376 66.123 0.253 RESID 54 (V): CB 31.408 31.408 30.783 0.625 RESID 54 (V): H 7.126 7.126 7.181 -0.055 RESID 55 (F): N 118.386 118.386 118.055 0.331 RESID 55 (F): HA 4.536 4.536 4.340 0.196 RESID 55 (F): C 178.571 178.571 178.255 0.316 RESID 55 (F): CA 59.487 59.487 59.438 0.049 RESID 55 (F): CB 38.157 38.157 37.308 0.849 RESID 55 (F): H 9.061 9.061 7.956 1.105 RESID 56 (Y): N 119.488 119.488 121.526 -2.038 RESID 56 (Y): HA 4.351 4.351 3.988 0.363 RESID 56 (Y): C 178.871 178.871 177.287 1.584 RESID 56 (Y): CA 59.494 59.494 60.918 -1.424 RESID 56 (Y): CB 37.803 37.803 38.050 -0.246 RESID 56 (Y): H 8.975 8.975 8.235 0.740 RESID 57 (K): N 121.083 121.083 116.971 4.112 RESID 57 (K): HA 3.463 3.463 3.489 -0.026 RESID 57 (K): C 178.103 178.103 177.938 0.165 RESID 57 (K): CA 58.845 58.845 58.395 0.450 RESID 57 (K): CB 31.725 31.725 31.872 -0.147 RESID 57 (K): H 7.753 7.753 7.867 -0.114 RESID 58 (E): N 114.098 114.098 115.383 -1.285 RESID 58 (E): HA 4.157 4.157 4.226 -0.069 RESID 58 (E): C 175.655 175.655 176.826 -1.171 RESID 58 (E): CA 55.134 55.134 55.811 -0.677 RESID 58 (E): CB 29.640 29.640 30.302 -0.662 RESID 58 (E): H 7.849 7.849 7.427 0.422 RESID 59 (H): N 115.781 115.781 114.216 1.565 RESID 59 (H): HA 4.210 4.210 4.454 -0.244 RESID 59 (H): C 173.784 173.784 173.816 -0.032 RESID 59 (H): CA 56.411 56.411 57.154 -0.744 RESID 59 (H): CB 25.838 25.838 26.594 -0.756 RESID 59 (H): H 7.659 7.659 7.515 0.144 RESID 60 (D): N 118.780 118.780 122.056 -3.276 RESID 60 (D): HA 4.859 4.859 4.759 0.100 RESID 60 (D): C 175.847 175.847 177.397 -1.550 RESID 60 (D): CA 51.803 51.803 54.720 -2.917 RESID 60 (D): CB 40.131 40.131 40.675 -0.544 RESID 60 (D): H 8.660 8.660 8.436 0.224 RESID 61 (T): N 118.884 118.884 118.037 0.847 RESID 61 (T): HA 3.763 3.763 4.028 -0.265 RESID 61 (T): C 175.886 175.886 176.040 -0.154 RESID 61 (T): CA 66.159 66.159 66.933 -0.774 RESID 61 (T): CB 68.168 68.168 68.837 -0.669 RESID 61 (T): H 7.955 7.955 8.250 -0.295 RESID 62 (D): N 121.668 121.668 121.916 -0.248 RESID 62 (D): HA 4.262 4.262 4.443 -0.181 RESID 62 (D): C 178.461 178.461 178.013 0.448 RESID 62 (D): CA 57.449 57.449 56.967 0.482 RESID 62 (D): CB 40.935 40.935 40.192 0.743 RESID 62 (D): H 8.298 8.298 8.589 -0.291 RESID 63 (G): N 109.003 109.003 108.277 0.726 RESID 63 (G): C 175.517 175.517 175.782 -0.265 RESID 63 (G): CA 46.059 46.059 46.354 -0.295 RESID 63 (G): H 8.018 8.018 8.045 -0.027 RESID 64 (L): N 122.504 122.504 123.149 -0.645 RESID 64 (L): HA 4.082 4.082 4.340 -0.258 RESID 64 (L): C 177.333 177.333 178.534 -1.201 RESID 64 (L): CA 58.493 58.493 57.438 1.055 RESID 64 (L): CB 42.107 42.107 41.966 0.141 RESID 64 (L): H 8.073 8.073 8.005 0.068 RESID 65 (R): N 118.626 118.626 119.098 -0.472 RESID 65 (R): HA 3.892 3.892 3.924 -0.032 RESID 65 (R): C 179.045 179.045 178.429 0.616 RESID 65 (R): CA 59.855 59.855 59.807 0.048 RESID 65 (R): CB 29.935 29.935 30.019 -0.084 RESID 65 (R): H 8.491 8.491 8.327 0.164 RESID 66 (R): N 119.009 119.009 119.302 -0.293 RESID 66 (R): HA 3.967 3.967 4.098 -0.131 RESID 66 (R): C 178.943 178.943 178.619 0.324 RESID 66 (R): CA 59.213 59.213 58.300 0.913 RESID 66 (R): CB 29.551 29.551 29.645 -0.094 RESID 66 (R): H 7.601 7.601 7.881 -0.280 RESID 67 (A): N 122.174 122.174 120.678 1.496 RESID 67 (A): HA 4.177 4.177 4.552 -0.375 RESID 67 (A): C 178.654 178.654 179.842 -1.188 RESID 67 (A): CA 56.094 56.094 55.047 1.047 RESID 67 (A): CB 17.879 17.879 18.624 -0.745 RESID 67 (A): H 8.681 8.681 8.217 0.464 RESID 68 (A): N 119.208 119.208 121.259 -2.051 RESID 68 (A): HA 3.951 3.951 4.073 -0.122 RESID 68 (A): C 179.562 179.562 179.116 0.446 RESID 68 (A): CA 55.565 55.565 54.942 0.623 RESID 68 (A): CB 17.841 17.841 18.427 -0.586 RESID 68 (A): H 9.060 9.060 8.336 0.724 RESID 69 (K): N 119.434 119.434 118.972 0.462 RESID 69 (K): HA 3.990 3.990 4.006 -0.016 RESID 69 (K): C 178.929 178.929 178.701 0.228 RESID 69 (K): CA 59.535 59.535 59.515 0.020 RESID 69 (K): CB 32.110 32.110 32.557 -0.447 RESID 69 (K): H 7.997 7.997 8.261 -0.264 RESID 70 (S): N 116.406 116.406 115.990 0.416 RESID 70 (S): HA 3.908 3.908 4.006 -0.098 RESID 70 (S): C 175.957 175.957 176.000 -0.043 RESID 70 (S): CA 62.776 62.776 61.401 1.375 RESID 70 (S): CB 60.389 60.389 62.636 -2.247 RESID 70 (S): H 8.105 8.105 7.870 0.235 RESID 71 (L): N 123.712 123.712 123.447 0.265 RESID 71 (L): HA 4.081 4.081 4.140 -0.059 RESID 71 (L): C 176.893 176.893 178.284 -1.391 RESID 71 (L): CA 58.977 58.977 58.070 0.907 RESID 71 (L): CB 42.444 42.444 41.965 0.479 RESID 71 (L): H 8.315 8.315 7.785 0.530 RESID 72 (K): N 117.431 117.431 118.392 -0.961 RESID 72 (K): HA 3.862 3.862 3.990 -0.128 RESID 72 (K): C 179.617 179.617 179.265 0.352 RESID 72 (K): CA 59.540 59.540 58.989 0.551 RESID 72 (K): CB 31.990 31.990 31.689 0.301 RESID 72 (K): H 7.785 7.785 7.692 0.093 RESID 73 (E): N 117.402 117.402 118.197 -0.795 RESID 73 (E): HA 4.019 4.019 4.129 -0.110 RESID 73 (E): C 178.475 178.475 178.498 -0.023 RESID 73 (E): CA 58.645 58.645 58.683 -0.038 RESID 73 (E): CB 29.409 29.409 29.028 0.381 RESID 73 (E): H 7.920 7.920 7.702 0.218 RESID 74 (A): N 122.211 122.211 121.165 1.046 RESID 74 (A): HA 4.319 4.319 4.195 0.124 RESID 74 (A): C 178.839 178.839 179.248 -0.409 RESID 74 (A): CA 54.378 54.378 54.729 -0.351 RESID 74 (A): CB 17.530 17.530 19.163 -1.633 RESID 74 (A): H 8.010 8.010 7.597 0.413 RESID 75 (I): N 113.486 113.486 118.360 -4.874 RESID 75 (I): HA 3.415 3.415 3.709 -0.294 RESID 75 (I): C 177.333 177.333 178.126 -0.793 RESID 75 (I): CA 65.814 65.814 63.506 2.308 RESID 75 (I): CB 38.197 38.197 36.964 1.233 RESID 75 (I): H 7.405 7.405 7.905 -0.500 RESID 76 (T): N 105.977 105.977 109.663 -3.686 RESID 76 (T): HA 3.963 3.963 4.080 -0.117 RESID 76 (T): C 174.609 174.609 175.370 -0.761 RESID 76 (T): CA 63.773 63.773 64.328 -0.555 RESID 76 (T): CB 68.757 68.757 68.985 -0.228 RESID 76 (T): H 7.217 7.217 7.861 -0.644 RESID 77 (A): N 122.534 122.534 123.644 -1.110 RESID 77 (A): HA 4.417 4.417 4.552 -0.135 RESID 77 (A): C 177.085 177.085 177.711 -0.626 RESID 77 (A): CA 51.628 51.628 51.820 -0.192 RESID 77 (A): CB 19.781 19.781 20.242 -0.461 RESID 77 (A): H 7.486 7.486 7.424 0.062 RESID 78 (I): N 123.223 123.223 121.915 1.308 RESID 78 (I): HA 4.212 4.212 4.172 0.040 RESID 78 (I): C 174.939 174.939 174.282 0.657 RESID 78 (I): CA 59.798 59.798 59.436 0.362 RESID 78 (I): CB 39.616 39.616 38.118 1.498 RESID 78 (I): H 7.428 7.428 7.397 0.031 RESID 79 (P): HA 4.438 4.438 4.452 -0.014 RESID 79 (P): CA 64.085 64.085 62.367 1.718 RESID 79 (P): CB 32.309 32.309 32.683 -0.374 RESID 83 (G): N 105.726 105.726 114.006 -8.280 RESID 83 (G): C 175.765 175.765 175.248 0.517 RESID 83 (G): CA 46.491 46.491 46.214 0.277 RESID 83 (G): H 7.613 7.613 8.439 -0.826 RESID 84 (R): HA 3.884 3.884 4.105 -0.221 RESID 84 (R): CA 60.321 60.321 57.691 2.630 RESID 84 (R): CB 30.827 30.827 30.569 0.258 RESID 86 (E): HA 3.984 3.984 4.230 -0.246 RESID 86 (E): C 179.163 179.163 175.969 3.194 RESID 86 (E): CA 59.196 59.196 57.878 1.318 RESID 86 (E): CB 28.928 28.928 29.958 -1.030 RESID 86 (E): H 7.965 7.965 8.409 -0.444 RESID 87 (A): N 122.092 122.092 123.784 -1.692 RESID 87 (A): HA 4.199 4.199 3.965 0.234 RESID 87 (A): C 178.980 178.980 179.045 -0.065 RESID 87 (A): CA 54.669 54.669 55.175 -0.506 RESID 87 (A): CB 18.413 18.413 18.776 -0.363 RESID 87 (A): H 8.108 8.108 8.116 -0.008 RESID 88 (K): N 118.808 118.808 118.288 0.520 RESID 88 (K): HA 3.893 3.893 3.955 -0.062 RESID 88 (K): C 179.341 179.341 178.561 0.780 RESID 88 (K): CA 60.003 60.003 59.327 0.676 RESID 88 (K): CB 32.226 32.226 32.168 0.058 RESID 88 (K): H 8.501 8.501 7.660 0.841 RESID 89 (E): N 119.454 119.454 118.817 0.637 RESID 89 (E): HA 3.995 3.995 4.044 -0.049 RESID 89 (E): C 179.017 179.017 178.972 0.045 RESID 89 (E): CA 58.943 58.943 59.119 -0.176 RESID 89 (E): CB 28.832 28.832 28.882 -0.050 RESID 89 (E): H 7.544 7.544 7.827 -0.283 RESID 90 (M): N 119.262 119.262 118.722 0.540 RESID 90 (M): HA 3.284 3.284 3.560 -0.276 RESID 90 (M): C 177.003 177.003 177.877 -0.874 RESID 90 (M): CA 59.168 59.168 58.638 0.530 RESID 90 (M): CB 33.468 33.468 31.701 1.767 RESID 90 (M): H 7.600 7.600 7.503 0.097 RESID 91 (A): N 120.041 120.041 121.754 -1.713 RESID 91 (A): HA 3.868 3.868 3.991 -0.123 RESID 91 (A): C 179.039 179.039 179.443 -0.404 RESID 91 (A): CA 55.030 55.030 55.252 -0.222 RESID 91 (A): CB 18.084 18.084 18.018 0.066 RESID 91 (A): H 8.212 8.212 8.009 0.203 RESID 92 (K): N 118.442 118.442 117.578 0.864 RESID 92 (K): HA 3.922 3.922 3.990 -0.068 RESID 92 (K): C 178.874 178.874 178.696 0.178 RESID 92 (K): CA 59.121 59.121 58.293 0.828 RESID 92 (K): CB 32.243 32.243 31.767 0.476 RESID 92 (K): H 7.819 7.819 7.476 0.343 RESID 93 (K): N 119.228 119.228 119.275 -0.047 RESID 93 (K): HA 3.577 3.577 3.619 -0.042 RESID 93 (K): C 176.618 176.618 178.091 -1.473 RESID 93 (K): CA 58.126 58.126 58.717 -0.591 RESID 93 (K): CB 31.145 31.145 31.692 -0.547 RESID 93 (K): H 7.449 7.449 7.656 -0.207 RESID 94 (A): N 117.825 117.825 119.835 -2.010 RESID 94 (A): HA 3.781 3.781 3.817 -0.036 RESID 94 (A): C 178.736 178.736 179.293 -0.557 RESID 94 (A): CA 54.878 54.878 55.077 -0.199 RESID 94 (A): CB 17.243 17.243 18.113 -0.870 RESID 94 (A): H 7.698 7.698 7.599 0.099 RESID 95 (E): N 115.361 115.361 118.977 -3.616 RESID 95 (E): HA 3.909 3.909 4.061 -0.152 RESID 95 (E): C 178.984 178.984 178.922 0.062 RESID 95 (E): CA 59.380 59.380 59.286 0.094 RESID 95 (E): CB 29.476 29.476 29.464 0.012 RESID 95 (E): H 7.907 7.907 7.492 0.415 RESID 96 (E): N 121.608 121.608 119.313 2.295 RESID 96 (E): HA 3.949 3.949 4.074 -0.125 RESID 96 (E): C 180.249 180.249 179.314 0.935 RESID 96 (E): CA 59.197 59.197 59.013 0.184 RESID 96 (E): CB 28.880 28.880 29.079 -0.199 RESID 96 (E): H 7.815 7.815 8.112 -0.297 RESID 97 (W): N 122.511 122.511 119.884 2.627 RESID 97 (W): HA 4.398 4.398 4.377 0.021 RESID 97 (W): C 178.007 178.007 178.783 -0.776 RESID 97 (W): CA 57.736 57.736 58.339 -0.603 RESID 97 (W): CB 27.978 27.978 27.992 -0.014 RESID 97 (W): H 8.069 8.069 8.062 0.007 RESID 98 (L): N 119.235 119.235 120.360 -1.125 RESID 98 (L): HA 4.083 4.083 4.034 0.049 RESID 98 (L): C 178.599 178.599 178.814 -0.215 RESID 98 (L): CA 57.654 57.654 57.971 -0.317 RESID 98 (L): CB 41.965 41.965 41.779 0.186 RESID 98 (L): H 8.077 8.077 7.849 0.228 RESID 99 (Q): N 117.609 117.609 117.847 -0.238 RESID 99 (Q): HA 4.116 4.116 4.008 0.108 RESID 99 (Q): C 177.636 177.636 178.830 -1.194 RESID 99 (Q): CA 57.720 57.720 58.827 -1.107 RESID 99 (Q): CB 28.246 28.246 28.663 -0.417 RESID 99 (Q): H 8.077 8.077 7.600 0.477 RESID 100 (A): N 122.106 122.106 122.306 -0.200 RESID 100 (A): HA 4.305 4.305 4.204 0.101 RESID 100 (A): C 179.424 179.424 179.846 -0.422 RESID 100 (A): CA 54.053 54.053 54.695 -0.642 RESID 100 (A): CB 18.553 18.553 18.401 0.152 RESID 100 (A): H 7.944 7.944 7.760 0.184 RESID 101 (E): N 117.817 117.817 115.148 2.669 RESID 101 (E): HA 4.356 4.356 4.343 0.013 RESID 101 (E): C 177.415 177.415 176.079 1.336 RESID 101 (E): CA 57.013 57.013 57.428 -0.415 RESID 101 (E): CB 30.399 30.399 30.001 0.398 RESID 101 (E): H 8.162 8.162 8.079 0.083 RESID 102 (Q): N 118.194 118.194 114.900 3.294 RESID 102 (Q): HA 4.334 4.334 4.503 -0.169 RESID 102 (Q): C 175.755 175.755 174.346 1.409 RESID 102 (Q): CA 56.327 56.327 54.980 1.347 RESID 102 (Q): CB 29.294 29.294 28.714 0.580 RESID 102 (Q): H 8.094 8.094 7.504 0.590 RESID 103 (N): N 119.032 119.032 120.081 -1.049 RESID 103 (N): HA 4.790 4.790 4.910 -0.120 RESID 103 (N): C 173.949 173.949 174.542 -0.593 RESID 103 (N): CA 53.029 53.029 52.653 0.376 RESID 103 (N): CB 39.050 39.050 40.006 -0.956 RESID 103 (N): H 8.149 8.149 8.544 -0.395 N HA C CA CB H RESID 3 (E): -0.350 -0.079 ----- 0.709 -1.249 0.312 RESID 4 (N): ----- 0.088 -1.292 -0.607 -0.057 ----- RESID 5 (I): -1.059 0.128 ----- -0.783 0.230 -0.113 RESID 6 (A): 1.972 0.276 ----- -0.683 0.058 0.357 RESID 7 (K): ----- 0.096 -0.154 -0.328 -0.149 ----- RESID 8 (F): 2.971 0.408 -1.037 -1.310 0.720 0.263 RESID 9 (E): ----- -0.066 ----- 0.555 0.375 ----- RESID 11 (A): 1.130 -0.131 ----- 0.824 -1.679 0.054 RESID 12 (Y): ----- -0.638 ----- 1.827 -3.281 ----- RESID 13 (K): -1.758 -0.391 ----- 3.553 -2.417 0.273 RESID 14 (K): ----- -0.021 ----- 2.454 -0.995 -0.145 RESID 15 (A): ----- -0.128 1.303 0.454 0.035 ----- RESID 16 (E): 3.763 0.166 1.460 0.534 0.941 0.120 RESID 17 (E): 0.646 0.027 ----- -0.138 -0.167 0.387 RESID 18 (L): ----- -0.177 ----- 0.782 -1.439 -0.285 RESID 19 (N): ----- -0.220 -0.203 0.228 -0.337 ----- RESID 20 (Q): -2.566 -0.082 1.216 -0.805 -0.561 0.413 RESID 21 (G): 1.201 ----- ----- 0.125 ----- -0.257 RESID 23 (L): ----- -0.058 2.926 1.208 -1.063 ----- RESID 24 (M): 7.287 -0.525 ----- ----- -0.487 0.744 RESID 25 (G): -0.556 ----- -0.300 1.428 ----- -0.044 RESID 26 (R): -2.120 -0.092 0.058 0.882 0.004 0.475 RESID 27 (A): 0.262 0.255 0.658 1.234 0.770 -0.173 RESID 28 (L): -2.143 0.099 -0.329 0.481 0.327 0.521 RESID 29 (Y): 0.140 -0.234 -1.406 0.757 0.465 0.753 RESID 30 (N): -0.328 -0.054 1.444 -0.494 -1.647 0.666 RESID 31 (I): 2.704 -0.311 0.628 2.380 0.841 1.035 RESID 32 (G): -0.636 ----- -0.455 1.651 ----- 0.052 RESID 33 (L): -0.796 0.068 0.754 0.466 0.035 0.442 RESID 34 (E): 0.873 -0.176 0.424 -0.276 0.019 -0.009 RESID 35 (K): -0.225 -0.193 0.366 -1.013 -1.682 0.661 RESID 36 (N): 1.441 -0.173 2.055 -0.004 -0.080 0.123 RESID 37 (K): 1.781 -0.008 0.235 0.470 -0.025 0.249 RESID 38 (M): -2.219 0.063 -0.914 -0.341 0.616 -0.177 RESID 39 (G): -0.182 ----- 0.392 0.394 ----- 0.114 RESID 40 (K): 0.604 0.288 0.368 -1.693 -0.480 0.165 RESID 41 (A): -1.654 -0.054 -0.093 0.884 0.984 -0.610 RESID 42 (R): 0.149 -0.014 1.074 -0.400 -0.741 0.300 RESID 43 (E): 1.318 0.089 0.529 -0.035 1.274 -0.331 RESID 44 (A): -0.632 -0.334 -0.857 0.803 0.303 0.716 RESID 45 (A): -3.502 -0.065 -1.621 0.811 -0.779 0.551 RESID 46 (E): -2.925 -0.148 0.430 0.270 0.087 -0.635 RESID 47 (Y): -0.785 -0.456 -0.066 3.687 -0.645 0.578 RESID 48 (F): 0.141 0.394 0.232 -0.265 -0.051 0.985 RESID 49 (F): -1.749 0.150 -0.454 0.133 0.950 0.597 RESID 50 (R): -0.566 -0.006 0.739 0.755 0.529 -0.134 RESID 51 (A): -0.934 -0.158 -1.236 0.444 -1.056 0.697 RESID 52 (A): -1.119 -0.181 -1.660 1.115 -1.325 0.828 RESID 53 (I): -2.594 -0.225 0.739 0.499 0.880 -0.008 RESID 54 (V): 0.028 -0.041 -0.356 0.253 0.625 -0.055 RESID 55 (F): 0.331 0.196 0.316 0.049 0.849 1.105 RESID 56 (Y): -2.038 0.363 1.584 -1.424 -0.246 0.740 RESID 57 (K): 4.112 -0.026 0.165 0.450 -0.147 -0.114 RESID 58 (E): -1.285 -0.069 -1.171 -0.677 -0.662 0.422 RESID 59 (H): 1.565 -0.244 -0.032 -0.744 -0.756 0.144 RESID 60 (D): -3.276 0.100 -1.550 -2.917 -0.544 0.224 RESID 61 (T): 0.847 -0.265 -0.154 -0.774 -0.669 -0.295 RESID 62 (D): -0.248 -0.181 0.448 0.482 0.743 -0.291 RESID 63 (G): 0.726 ----- -0.265 -0.295 ----- -0.027 RESID 64 (L): -0.645 -0.258 -1.201 1.055 0.141 0.068 RESID 65 (R): -0.472 -0.032 0.616 0.048 -0.084 0.164 RESID 66 (R): -0.293 -0.131 0.324 0.913 -0.094 -0.280 RESID 67 (A): 1.496 -0.375 -1.188 1.047 -0.745 0.464 RESID 68 (A): -2.051 -0.122 0.446 0.623 -0.586 0.724 RESID 69 (K): 0.462 -0.016 0.228 0.020 -0.447 -0.264 RESID 70 (S): 0.416 -0.098 -0.043 1.375 -2.247 0.235 RESID 71 (L): 0.265 -0.059 -1.391 0.907 0.479 0.530 RESID 72 (K): -0.961 -0.128 0.352 0.551 0.301 0.093 RESID 73 (E): -0.795 -0.110 -0.023 -0.038 0.381 0.218 RESID 74 (A): 1.046 0.124 -0.409 -0.351 -1.633 0.413 RESID 75 (I): -4.874 -0.294 -0.793 2.308 1.233 -0.500 RESID 76 (T): -3.686 -0.117 -0.761 -0.555 -0.228 -0.644 RESID 77 (A): -1.110 -0.135 -0.626 -0.192 -0.461 0.062 RESID 78 (I): 1.308 0.040 0.657 0.362 1.498 0.031 RESID 79 (P): ----- -0.014 ----- 1.718 -0.374 ----- RESID 83 (G): -8.280 ----- 0.517 0.277 ----- -0.826 RESID 84 (R): ----- -0.221 ----- 2.630 0.258 ----- RESID 86 (E): ----- -0.246 3.194 1.318 -1.030 -0.444 RESID 87 (A): -1.692 0.234 -0.065 -0.506 -0.363 -0.008 RESID 88 (K): 0.520 -0.062 0.780 0.676 0.058 0.841 RESID 89 (E): 0.637 -0.049 0.045 -0.176 -0.050 -0.283 RESID 90 (M): 0.540 -0.276 -0.874 0.530 1.767 0.097 RESID 91 (A): -1.713 -0.123 -0.404 -0.222 0.066 0.203 RESID 92 (K): 0.864 -0.068 0.178 0.828 0.476 0.343 RESID 93 (K): -0.047 -0.042 -1.473 -0.591 -0.547 -0.207 RESID 94 (A): -2.010 -0.036 -0.557 -0.199 -0.870 0.099 RESID 95 (E): -3.616 -0.152 0.062 0.094 0.012 0.415 RESID 96 (E): 2.295 -0.125 0.935 0.184 -0.199 -0.297 RESID 97 (W): 2.627 0.021 -0.776 -0.603 -0.014 0.007 RESID 98 (L): -1.125 0.049 -0.215 -0.317 0.186 0.228 RESID 99 (Q): -0.238 0.108 -1.194 -1.107 -0.417 0.477 RESID 100 (A): -0.200 0.101 -0.422 -0.642 0.152 0.184 RESID 101 (E): 2.669 0.013 1.336 -0.415 0.398 0.083 RESID 102 (Q): 3.294 -0.169 1.409 1.347 0.580 0.590 RESID 103 (N): -1.049 -0.120 -0.593 0.376 -0.956 -0.395 DATA CS_STAT_INFO N RMS: 2.127 ppm Count: 83 Average Difference: 0.225 +/- 2.128 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 102 Average Difference: 0.079 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 82 Average Difference: -0.052 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 95 Average Difference: -0.342 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 90 Average Difference: 0.188 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 86 Average Difference: -0.172 +/- 0.410 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.485 0.089 RESID 2 (D): C 176.630 176.630 176.963 -0.333 RESID 2 (D): CA 55.042 55.042 54.638 0.404 RESID 2 (D): CB 40.901 40.901 40.814 0.087 RESID 3 (E): N 121.683 121.683 121.250 0.433 RESID 3 (E): HA 4.180 4.180 3.885 0.295 RESID 3 (E): CA 57.896 57.896 59.711 -1.815 RESID 3 (E): CB 29.407 29.407 29.553 -0.146 RESID 3 (E): H 8.889 8.889 8.619 0.270 RESID 4 (N): HA 4.445 4.445 4.257 0.188 RESID 4 (N): C 176.095 176.095 177.477 -1.382 RESID 4 (N): CA 54.645 54.645 55.800 -1.155 RESID 4 (N): CB 37.806 37.806 38.153 -0.347 RESID 5 (I): N 119.355 119.355 121.094 -1.739 RESID 5 (I): HA 3.877 3.877 3.729 0.148 RESID 5 (I): CA 64.081 64.081 65.243 -1.161 RESID 5 (I): CB 37.691 37.691 37.701 -0.010 RESID 5 (I): H 8.018 8.018 7.785 0.233 RESID 6 (A): N 123.430 123.430 121.328 2.102 RESID 6 (A): HA 4.249 4.249 4.153 0.096 RESID 6 (A): CA 54.171 54.171 55.080 -0.908 RESID 6 (A): CB 18.244 18.244 18.245 -0.001 RESID 6 (A): H 8.041 8.041 7.868 0.173 RESID 7 (K): HA 4.030 4.030 3.986 0.044 RESID 7 (K): C 178.778 178.778 178.953 -0.175 RESID 7 (K): CA 58.754 58.754 58.987 -0.233 RESID 7 (K): CB 32.013 32.013 32.031 -0.018 RESID 8 (F): N 120.439 120.439 117.350 3.089 RESID 8 (F): HA 4.674 4.674 4.324 0.350 RESID 8 (F): C 177.470 177.470 178.653 -1.183 RESID 8 (F): CA 59.155 59.155 60.200 -1.045 RESID 8 (F): CB 39.276 39.276 38.279 0.997 RESID 8 (F): H 7.908 7.908 7.527 0.381 RESID 9 (E): HA 4.129 4.129 4.093 0.036 RESID 9 (E): CA 59.112 59.112 59.349 -0.237 RESID 9 (E): CB 29.794 29.794 29.405 0.389 RESID 11 (A): N 122.712 122.712 120.148 2.564 RESID 11 (A): HA 4.206 4.206 4.273 -0.067 RESID 11 (A): CA 54.170 54.170 54.036 0.134 RESID 11 (A): CB 18.261 18.261 19.199 -0.938 RESID 11 (A): H 7.945 7.945 7.685 0.260 RESID 12 (Y): HA 4.121 4.121 4.592 -0.471 RESID 12 (Y): CA 59.166 59.166 56.362 2.804 RESID 12 (Y): CB 38.000 38.000 36.756 1.244 RESID 13 (K): N 120.452 120.452 123.947 -3.495 RESID 13 (K): HA 4.040 4.040 4.453 -0.413 RESID 13 (K): CA 57.813 57.813 56.127 1.687 RESID 13 (K): CB 32.327 32.327 32.019 0.308 RESID 13 (K): H 8.017 8.017 7.575 0.442 RESID 14 (K): HA 4.154 4.154 3.919 0.235 RESID 14 (K): CA 57.675 57.675 57.259 0.416 RESID 14 (K): CB 32.196 32.196 31.645 0.551 RESID 14 (K): H 8.011 8.011 8.550 -0.539 RESID 15 (A): HA 4.272 4.272 4.311 -0.039 RESID 15 (A): C 179.056 179.056 176.205 2.851 RESID 15 (A): CA 53.971 53.971 52.359 1.612 RESID 15 (A): CB 18.684 18.684 17.399 1.285 RESID 16 (E): N 120.136 120.136 118.634 1.502 RESID 16 (E): HA 4.215 4.215 4.648 -0.433 RESID 16 (E): C 179.176 179.176 176.108 3.068 RESID 16 (E): CA 58.499 58.499 56.203 2.296 RESID 16 (E): CB 29.915 29.915 31.523 -1.608 RESID 16 (E): H 8.599 8.599 7.997 0.602 RESID 17 (E): N 120.683 120.683 118.232 2.451 RESID 17 (E): HA 4.074 4.074 4.588 -0.514 RESID 17 (E): CA 58.104 58.104 55.129 2.975 RESID 17 (E): CB 29.718 29.718 31.729 -2.011 RESID 17 (E): H 8.009 8.009 8.011 -0.002 RESID 18 (L): HA 4.330 4.330 4.041 0.289 RESID 18 (L): CA 54.498 54.498 55.316 -0.817 RESID 18 (L): CB 41.969 41.969 41.141 0.828 RESID 18 (L): H 7.614 7.614 8.687 -1.073 RESID 19 (N): HA 4.409 4.409 4.330 0.079 RESID 19 (N): C 174.609 174.609 174.168 0.441 RESID 19 (N): CA 53.676 53.676 54.040 -0.364 RESID 19 (N): CB 37.825 37.825 38.102 -0.277 RESID 20 (Q): N 118.736 118.736 119.068 -0.332 RESID 20 (Q): HA 4.460 4.460 4.581 -0.121 RESID 20 (Q): C 176.659 176.659 174.483 2.176 RESID 20 (Q): CA 54.688 54.688 53.804 0.883 RESID 20 (Q): CB 28.164 28.164 31.376 -3.212 RESID 20 (Q): H 8.340 8.340 7.928 0.412 RESID 21 (G): N 111.864 111.864 106.956 4.908 RESID 21 (G): CA 47.053 47.053 46.015 1.038 RESID 21 (G): H 8.455 8.455 8.642 -0.187 RESID 23 (L): HA 4.263 4.263 4.233 0.030 RESID 23 (L): C 179.620 179.620 176.523 3.097 RESID 23 (L): CA 56.394 56.394 54.524 1.870 RESID 23 (L): CB 41.551 41.551 41.590 -0.039 RESID 24 (M): N 120.657 120.657 111.946 8.711 RESID 24 (M): HA 4.077 4.077 4.461 -0.384 RESID 24 (M): CB 34.035 34.035 34.253 -0.218 RESID 24 (M): H 8.219 8.219 7.282 0.937 RESID 25 (G): N 106.956 106.956 108.019 -1.063 RESID 25 (G): C 175.016 175.016 175.488 -0.472 RESID 25 (G): CA 47.771 47.771 46.844 0.926 RESID 25 (G): H 8.589 8.589 8.946 -0.357 RESID 26 (R): N 119.970 119.970 122.990 -3.020 RESID 26 (R): HA 4.216 4.216 4.178 0.038 RESID 26 (R): C 177.966 177.966 178.130 -0.164 RESID 26 (R): CA 59.727 59.727 59.411 0.316 RESID 26 (R): CB 30.263 30.263 30.049 0.214 RESID 26 (R): H 8.297 8.297 7.954 0.343 RESID 27 (A): N 121.499 121.499 122.480 -0.981 RESID 27 (A): HA 4.264 4.264 4.115 0.149 RESID 27 (A): C 179.878 179.878 179.886 -0.008 RESID 27 (A): CA 55.700 55.700 54.812 0.888 RESID 27 (A): CB 18.323 18.323 18.246 0.077 RESID 27 (A): H 7.816 7.816 8.287 -0.471 RESID 28 (L): N 117.285 117.285 118.952 -1.667 RESID 28 (L): HA 4.027 4.027 4.042 -0.015 RESID 28 (L): C 178.158 178.158 178.820 -0.662 RESID 28 (L): CA 58.094 58.094 57.584 0.510 RESID 28 (L): CB 42.254 42.254 41.623 0.631 RESID 28 (L): H 8.066 8.066 8.003 0.063 RESID 29 (Y): N 119.594 119.594 119.890 -0.296 RESID 29 (Y): HA 3.994 3.994 4.217 -0.223 RESID 29 (Y): C 176.382 176.382 177.778 -1.396 RESID 29 (Y): CA 62.667 62.667 61.799 0.868 RESID 29 (Y): CB 38.910 38.910 38.490 0.420 RESID 29 (Y): H 8.568 8.568 8.418 0.150 RESID 30 (N): N 116.978 116.978 116.690 0.288 RESID 30 (N): HA 4.261 4.261 4.118 0.143 RESID 30 (N): C 178.521 178.521 177.238 1.283 RESID 30 (N): CA 55.924 55.924 56.445 -0.521 RESID 30 (N): CB 36.463 36.463 37.654 -1.190 RESID 30 (N): H 8.290 8.290 7.865 0.425 RESID 31 (I): N 122.107 122.107 119.619 2.488 RESID 31 (I): HA 3.357 3.357 3.723 -0.366 RESID 31 (I): C 178.007 178.007 177.320 0.687 RESID 31 (I): CA 66.197 66.197 63.987 2.210 RESID 31 (I): CB 37.686 37.686 37.106 0.580 RESID 31 (I): H 8.006 8.006 6.971 1.035 RESID 32 (G): N 107.810 107.810 108.163 -0.353 RESID 32 (G): C 175.187 175.187 175.629 -0.442 RESID 32 (G): CA 48.520 48.520 46.797 1.722 RESID 32 (G): H 7.880 7.880 7.712 0.168 RESID 33 (L): N 120.587 120.587 122.130 -1.543 RESID 33 (L): HA 4.056 4.056 3.961 0.095 RESID 33 (L): C 180.635 180.635 179.209 1.426 RESID 33 (L): CA 58.151 58.151 57.774 0.377 RESID 33 (L): CB 41.677 41.677 41.469 0.208 RESID 33 (L): H 8.117 8.117 7.674 0.443 RESID 34 (E): N 120.332 120.332 118.677 1.655 RESID 34 (E): HA 3.973 3.973 3.992 -0.019 RESID 34 (E): C 179.479 179.479 179.448 0.031 RESID 34 (E): CA 58.862 58.862 59.361 -0.499 RESID 34 (E): CB 29.151 29.151 29.029 0.122 RESID 34 (E): H 7.763 7.763 7.651 0.112 RESID 35 (K): N 118.642 118.642 118.325 0.317 RESID 35 (K): HA 3.913 3.913 4.046 -0.133 RESID 35 (K): C 179.149 179.149 178.799 0.350 RESID 35 (K): CA 57.842 57.842 58.539 -0.697 RESID 35 (K): CB 30.714 30.714 31.968 -1.254 RESID 35 (K): H 8.573 8.573 7.776 0.797 RESID 36 (N): N 119.047 119.047 117.664 1.383 RESID 36 (N): HA 4.308 4.308 4.485 -0.177 RESID 36 (N): C 179.782 179.782 178.191 1.591 RESID 36 (N): CA 55.659 55.659 56.214 -0.555 RESID 36 (N): CB 38.192 38.192 38.574 -0.382 RESID 36 (N): H 8.348 8.348 8.296 0.052 RESID 37 (K): N 121.477 121.477 120.367 1.110 RESID 37 (K): HA 4.084 4.084 4.120 -0.036 RESID 37 (K): C 177.938 177.938 177.917 0.021 RESID 37 (K): CA 59.290 59.290 58.883 0.407 RESID 37 (K): CB 32.209 32.209 32.502 -0.293 RESID 37 (K): H 7.956 7.956 8.017 -0.061 RESID 38 (M): N 114.976 114.976 116.954 -1.978 RESID 38 (M): HA 4.519 4.519 4.434 0.085 RESID 38 (M): C 175.847 175.847 176.571 -0.724 RESID 38 (M): CA 55.264 55.264 55.883 -0.619 RESID 38 (M): CB 33.388 33.388 32.502 0.886 RESID 38 (M): H 7.394 7.394 7.556 -0.162 RESID 39 (G): N 107.575 107.575 107.247 0.328 RESID 39 (G): C 174.994 174.994 174.884 0.110 RESID 39 (G): CA 45.751 45.751 45.431 0.320 RESID 39 (G): H 7.906 7.906 7.755 0.151 RESID 40 (K): N 122.563 122.563 122.274 0.289 RESID 40 (K): HA 4.736 4.736 4.470 0.266 RESID 40 (K): C 175.847 175.847 175.502 0.345 RESID 40 (K): CA 53.380 53.380 54.613 -1.233 RESID 40 (K): CB 30.422 30.422 30.761 -0.339 RESID 40 (K): H 7.958 7.958 8.070 -0.112 RESID 41 (A): N 123.662 123.662 123.275 0.387 RESID 41 (A): HA 4.135 4.135 4.153 -0.018 RESID 41 (A): C 178.736 178.736 178.671 0.065 RESID 41 (A): CA 55.729 55.729 54.655 1.074 RESID 41 (A): CB 19.966 19.966 18.870 1.096 RESID 41 (A): H 7.487 7.487 7.812 -0.325 RESID 42 (R): N 118.612 118.612 118.176 0.436 RESID 42 (R): HA 4.000 4.000 4.040 -0.040 RESID 42 (R): C 178.901 178.901 178.464 0.437 RESID 42 (R): CA 58.797 58.797 59.091 -0.294 RESID 42 (R): CB 28.874 28.874 29.350 -0.476 RESID 42 (R): H 8.864 8.864 8.548 0.316 RESID 43 (E): N 120.194 120.194 118.757 1.437 RESID 43 (E): HA 4.123 4.123 3.992 0.131 RESID 43 (E): C 178.901 178.901 178.512 0.389 RESID 43 (E): CA 59.438 59.438 59.111 0.327 RESID 43 (E): CB 29.934 29.934 28.840 1.094 RESID 43 (E): H 8.062 8.062 7.893 0.169 RESID 44 (A): N 121.369 121.369 122.551 -1.182 RESID 44 (A): HA 3.573 3.573 3.854 -0.281 RESID 44 (A): C 177.911 177.911 178.840 -0.929 RESID 44 (A): CA 55.762 55.762 55.126 0.636 RESID 44 (A): CB 18.548 18.548 18.206 0.342 RESID 44 (A): H 8.627 8.627 7.793 0.834 RESID 45 (A): N 117.108 117.108 119.674 -2.566 RESID 45 (A): HA 4.085 4.085 4.163 -0.078 RESID 45 (A): C 178.078 178.078 179.528 -1.450 RESID 45 (A): CA 55.576 55.576 55.149 0.427 RESID 45 (A): CB 17.440 17.440 18.253 -0.813 RESID 45 (A): H 8.310 8.310 8.023 0.287 RESID 46 (E): N 115.941 115.941 119.345 -3.404 RESID 46 (E): HA 3.919 3.919 4.069 -0.150 RESID 46 (E): C 179.341 179.341 178.997 0.344 RESID 46 (E): CA 59.757 59.757 59.618 0.139 RESID 46 (E): CB 29.137 29.137 29.027 0.110 RESID 46 (E): H 7.451 7.451 7.633 -0.182 RESID 47 (Y): N 117.925 117.925 118.989 -1.064 RESID 47 (Y): HA 3.845 3.845 4.206 -0.361 RESID 47 (Y): C 178.544 178.544 178.774 -0.230 RESID 47 (Y): CA 64.664 64.664 61.418 3.246 RESID 47 (Y): CB 37.314 37.314 37.978 -0.664 RESID 47 (Y): H 7.746 7.746 7.479 0.267 RESID 48 (F): N 118.758 118.758 117.855 0.903 RESID 48 (F): HA 4.748 4.748 4.479 0.269 RESID 48 (F): C 178.227 178.227 178.070 0.157 RESID 48 (F): CA 59.553 59.553 59.658 -0.105 RESID 48 (F): CB 38.149 38.149 38.246 -0.097 RESID 48 (F): H 9.054 9.054 8.323 0.731 RESID 49 (F): N 120.234 120.234 122.186 -1.952 RESID 49 (F): HA 4.498 4.498 4.344 0.154 RESID 49 (F): C 176.645 176.645 177.141 -0.496 RESID 49 (F): CA 61.221 61.221 61.386 -0.165 RESID 49 (F): CB 40.289 40.289 39.252 1.037 RESID 49 (F): H 8.981 8.981 8.187 0.794 RESID 50 (R): N 117.925 117.925 118.658 -0.733 RESID 50 (R): HA 3.780 3.780 3.781 -0.001 RESID 50 (R): C 179.369 179.369 178.597 0.772 RESID 50 (R): CA 59.829 59.829 59.518 0.311 RESID 50 (R): CB 30.523 30.523 29.941 0.582 RESID 50 (R): H 8.450 8.450 8.691 -0.241 RESID 51 (A): N 120.897 120.897 121.831 -0.934 RESID 51 (A): HA 3.716 3.716 3.987 -0.271 RESID 51 (A): C 177.085 177.085 178.972 -1.887 RESID 51 (A): CA 55.098 55.098 55.099 -0.001 RESID 51 (A): CB 17.266 17.266 18.495 -1.229 RESID 51 (A): H 8.697 8.697 8.109 0.588 RESID 52 (A): N 120.007 120.007 121.452 -1.445 RESID 52 (A): HA 4.069 4.069 4.322 -0.253 RESID 52 (A): C 178.067 178.067 179.835 -1.768 RESID 52 (A): CA 56.108 56.108 55.024 1.084 RESID 52 (A): CB 17.253 17.253 18.642 -1.389 RESID 52 (A): H 8.483 8.483 7.820 0.663 RESID 53 (I): N 116.864 116.864 118.780 -1.916 RESID 53 (I): HA 3.183 3.183 2.937 0.246 RESID 53 (I): C 178.323 178.323 177.651 0.672 RESID 53 (I): CA 65.765 65.765 65.090 0.675 RESID 53 (I): CB 38.476 38.476 37.500 0.976 RESID 53 (I): H 8.033 8.033 7.932 0.101 RESID 54 (V): N 119.604 119.604 120.138 -0.534 RESID 54 (V): HA 3.491 3.491 3.506 -0.015 RESID 54 (V): C 178.200 178.200 178.078 0.122 RESID 54 (V): CA 66.376 66.376 66.836 -0.460 RESID 54 (V): CB 31.408 31.408 31.267 0.141 RESID 54 (V): H 7.126 7.126 7.467 -0.341 RESID 55 (F): N 118.386 118.386 118.039 0.347 RESID 55 (F): HA 4.536 4.536 4.111 0.425 RESID 55 (F): C 178.571 178.571 177.484 1.087 RESID 55 (F): CA 59.487 59.487 61.551 -2.064 RESID 55 (F): CB 38.157 38.157 38.198 -0.041 RESID 55 (F): H 9.061 9.061 8.221 0.840 RESID 56 (Y): N 119.488 119.488 120.915 -1.427 RESID 56 (Y): HA 4.351 4.351 3.881 0.470 RESID 56 (Y): C 178.871 178.871 176.974 1.897 RESID 56 (Y): CA 59.494 59.494 60.889 -1.395 RESID 56 (Y): CB 37.803 37.803 37.866 -0.063 RESID 56 (Y): H 8.975 8.975 7.849 1.126 RESID 57 (K): N 121.083 121.083 118.361 2.722 RESID 57 (K): HA 3.463 3.463 3.688 -0.225 RESID 57 (K): C 178.103 178.103 178.250 -0.147 RESID 57 (K): CA 58.845 58.845 58.236 0.609 RESID 57 (K): CB 31.725 31.725 31.968 -0.243 RESID 57 (K): H 7.753 7.753 7.745 0.008 RESID 58 (E): N 114.098 114.098 115.551 -1.453 RESID 58 (E): HA 4.157 4.157 4.297 -0.140 RESID 58 (E): C 175.655 175.655 176.214 -0.559 RESID 58 (E): CA 55.134 55.134 56.452 -1.318 RESID 58 (E): CB 29.640 29.640 30.045 -0.405 RESID 58 (E): H 7.849 7.849 7.583 0.266 RESID 59 (H): N 115.781 115.781 113.390 2.391 RESID 59 (H): HA 4.210 4.210 4.237 -0.027 RESID 59 (H): C 173.784 173.784 174.017 -0.233 RESID 59 (H): CA 56.411 56.411 56.978 -0.567 RESID 59 (H): CB 25.838 25.838 27.162 -1.324 RESID 59 (H): H 7.659 7.659 7.428 0.231 RESID 60 (D): N 118.780 118.780 120.052 -1.272 RESID 60 (D): HA 4.859 4.859 4.726 0.133 RESID 60 (D): C 175.847 175.847 177.126 -1.279 RESID 60 (D): CA 51.803 51.803 53.220 -1.417 RESID 60 (D): CB 40.131 40.131 40.885 -0.754 RESID 60 (D): H 8.660 8.660 7.985 0.675 RESID 61 (T): N 118.884 118.884 119.254 -0.370 RESID 61 (T): HA 3.763 3.763 4.004 -0.241 RESID 61 (T): C 175.886 175.886 176.298 -0.412 RESID 61 (T): CA 66.159 66.159 66.167 -0.008 RESID 61 (T): CB 68.168 68.168 68.626 -0.458 RESID 61 (T): H 7.955 7.955 8.345 -0.390 RESID 62 (D): N 121.668 121.668 122.316 -0.648 RESID 62 (D): HA 4.262 4.262 4.411 -0.149 RESID 62 (D): C 178.461 178.461 178.207 0.254 RESID 62 (D): CA 57.449 57.449 57.991 -0.542 RESID 62 (D): CB 40.935 40.935 40.045 0.890 RESID 62 (D): H 8.298 8.298 7.829 0.469 RESID 63 (G): N 109.003 109.003 107.687 1.316 RESID 63 (G): C 175.517 175.517 175.348 0.169 RESID 63 (G): CA 46.059 46.059 45.470 0.589 RESID 63 (G): H 8.018 8.018 8.187 -0.169 RESID 64 (L): N 122.504 122.504 123.143 -0.639 RESID 64 (L): HA 4.082 4.082 4.148 -0.066 RESID 64 (L): C 177.333 177.333 178.363 -1.030 RESID 64 (L): CA 58.493 58.493 57.709 0.784 RESID 64 (L): CB 42.107 42.107 41.943 0.164 RESID 64 (L): H 8.073 8.073 8.062 0.011 RESID 65 (R): N 118.626 118.626 117.944 0.682 RESID 65 (R): HA 3.892 3.892 3.982 -0.090 RESID 65 (R): C 179.045 179.045 178.469 0.576 RESID 65 (R): CA 59.855 59.855 59.350 0.505 RESID 65 (R): CB 29.935 29.935 30.041 -0.106 RESID 65 (R): H 8.491 8.491 8.035 0.456 RESID 66 (R): N 119.009 119.009 120.145 -1.136 RESID 66 (R): HA 3.967 3.967 3.978 -0.011 RESID 66 (R): C 178.943 178.943 177.902 1.041 RESID 66 (R): CA 59.213 59.213 58.617 0.596 RESID 66 (R): CB 29.551 29.551 29.427 0.124 RESID 66 (R): H 7.601 7.601 7.707 -0.106 RESID 67 (A): N 122.174 122.174 120.349 1.825 RESID 67 (A): HA 4.177 4.177 4.435 -0.258 RESID 67 (A): C 178.654 178.654 179.719 -1.065 RESID 67 (A): CA 56.094 56.094 54.678 1.415 RESID 67 (A): CB 17.879 17.879 18.393 -0.514 RESID 67 (A): H 8.681 8.681 8.001 0.680 RESID 68 (A): N 119.208 119.208 121.645 -2.437 RESID 68 (A): HA 3.951 3.951 4.150 -0.199 RESID 68 (A): C 179.562 179.562 179.374 0.188 RESID 68 (A): CA 55.565 55.565 55.041 0.524 RESID 68 (A): CB 17.841 17.841 18.373 -0.532 RESID 68 (A): H 9.060 9.060 8.269 0.791 RESID 69 (K): N 119.434 119.434 119.571 -0.137 RESID 69 (K): HA 3.990 3.990 3.992 -0.002 RESID 69 (K): C 178.929 178.929 178.615 0.314 RESID 69 (K): CA 59.535 59.535 58.837 0.698 RESID 69 (K): CB 32.110 32.110 31.988 0.122 RESID 69 (K): H 7.997 7.997 8.029 -0.032 RESID 70 (S): N 116.406 116.406 114.455 1.951 RESID 70 (S): HA 3.908 3.908 4.070 -0.162 RESID 70 (S): C 175.957 175.957 176.370 -0.413 RESID 70 (S): CA 62.776 62.776 60.312 2.464 RESID 70 (S): CB 60.389 60.389 61.938 -1.549 RESID 70 (S): H 8.105 8.105 7.763 0.342 RESID 71 (L): N 123.712 123.712 123.340 0.372 RESID 71 (L): HA 4.081 4.081 4.223 -0.142 RESID 71 (L): C 176.893 176.893 178.584 -1.691 RESID 71 (L): CA 58.977 58.977 58.247 0.730 RESID 71 (L): CB 42.444 42.444 42.003 0.441 RESID 71 (L): H 8.315 8.315 7.929 0.386 RESID 72 (K): N 117.431 117.431 118.179 -0.748 RESID 72 (K): HA 3.862 3.862 3.968 -0.106 RESID 72 (K): C 179.617 179.617 179.253 0.364 RESID 72 (K): CA 59.540 59.540 59.749 -0.209 RESID 72 (K): CB 31.990 31.990 32.252 -0.262 RESID 72 (K): H 7.785 7.785 7.669 0.116 RESID 73 (E): N 117.402 117.402 117.895 -0.493 RESID 73 (E): HA 4.019 4.019 4.191 -0.172 RESID 73 (E): C 178.475 178.475 178.768 -0.293 RESID 73 (E): CA 58.645 58.645 57.906 0.739 RESID 73 (E): CB 29.409 29.409 28.907 0.502 RESID 73 (E): H 7.920 7.920 8.124 -0.204 RESID 74 (A): N 122.211 122.211 123.103 -0.892 RESID 74 (A): HA 4.319 4.319 4.454 -0.135 RESID 74 (A): C 178.839 178.839 179.230 -0.391 RESID 74 (A): CA 54.378 54.378 54.626 -0.248 RESID 74 (A): CB 17.530 17.530 18.855 -1.325 RESID 74 (A): H 8.010 8.010 7.742 0.268 RESID 75 (I): N 113.486 113.486 118.342 -4.856 RESID 75 (I): HA 3.415 3.415 3.693 -0.278 RESID 75 (I): C 177.333 177.333 177.995 -0.662 RESID 75 (I): CA 65.814 65.814 63.783 2.031 RESID 75 (I): CB 38.197 38.197 36.513 1.684 RESID 75 (I): H 7.405 7.405 7.748 -0.343 RESID 76 (T): N 105.977 105.977 113.756 -7.779 RESID 76 (T): HA 3.963 3.963 4.033 -0.070 RESID 76 (T): C 174.609 174.609 176.606 -1.997 RESID 76 (T): CA 63.773 63.773 65.885 -2.112 RESID 76 (T): CB 68.757 68.757 68.479 0.278 RESID 76 (T): H 7.217 7.217 7.769 -0.552 RESID 77 (A): N 122.534 122.534 124.016 -1.482 RESID 77 (A): HA 4.417 4.417 4.408 0.009 RESID 77 (A): C 177.085 177.085 177.681 -0.596 RESID 77 (A): CA 51.628 51.628 52.300 -0.672 RESID 77 (A): CB 19.781 19.781 18.970 0.811 RESID 77 (A): H 7.486 7.486 7.486 0.000 RESID 78 (I): N 123.223 123.223 121.355 1.868 RESID 78 (I): HA 4.212 4.212 4.046 0.166 RESID 78 (I): C 174.939 174.939 174.040 0.899 RESID 78 (I): CA 59.798 59.798 59.756 0.042 RESID 78 (I): CB 39.616 39.616 38.111 1.505 RESID 78 (I): H 7.428 7.428 7.194 0.234 RESID 79 (P): HA 4.438 4.438 4.342 0.096 RESID 79 (P): CA 64.085 64.085 63.450 0.635 RESID 79 (P): CB 32.309 32.309 32.611 -0.302 RESID 83 (G): N 105.726 105.726 109.569 -3.843 RESID 83 (G): C 175.765 175.765 175.952 -0.187 RESID 83 (G): CA 46.491 46.491 46.589 -0.098 RESID 83 (G): H 7.613 7.613 8.554 -0.941 RESID 84 (R): HA 3.884 3.884 4.066 -0.182 RESID 84 (R): CA 60.321 60.321 58.083 2.238 RESID 84 (R): CB 30.827 30.827 29.847 0.980 RESID 86 (E): HA 3.984 3.984 4.345 -0.361 RESID 86 (E): C 179.163 179.163 177.398 1.765 RESID 86 (E): CA 59.196 59.196 56.892 2.304 RESID 86 (E): CB 28.928 28.928 29.648 -0.721 RESID 86 (E): H 7.965 7.965 7.599 0.366 RESID 87 (A): N 122.092 122.092 123.308 -1.216 RESID 87 (A): HA 4.199 4.199 4.051 0.148 RESID 87 (A): C 178.980 178.980 178.893 0.087 RESID 87 (A): CA 54.669 54.669 54.737 -0.068 RESID 87 (A): CB 18.413 18.413 18.699 -0.286 RESID 87 (A): H 8.108 8.108 7.987 0.121 RESID 88 (K): N 118.808 118.808 119.158 -0.350 RESID 88 (K): HA 3.893 3.893 3.979 -0.086 RESID 88 (K): C 179.341 179.341 178.960 0.381 RESID 88 (K): CA 60.003 60.003 59.451 0.552 RESID 88 (K): CB 32.226 32.226 32.261 -0.035 RESID 88 (K): H 8.501 8.501 7.643 0.858 RESID 89 (E): N 119.454 119.454 118.166 1.288 RESID 89 (E): HA 3.995 3.995 4.012 -0.017 RESID 89 (E): C 179.017 179.017 178.497 0.520 RESID 89 (E): CA 58.943 58.943 58.642 0.301 RESID 89 (E): CB 28.832 28.832 28.746 0.086 RESID 89 (E): H 7.544 7.544 8.210 -0.666 RESID 90 (M): N 119.262 119.262 118.205 1.057 RESID 90 (M): HA 3.284 3.284 3.755 -0.471 RESID 90 (M): C 177.003 177.003 178.124 -1.121 RESID 90 (M): CA 59.168 59.168 58.398 0.770 RESID 90 (M): CB 33.468 33.468 31.672 1.796 RESID 90 (M): H 7.600 7.600 7.345 0.255 RESID 91 (A): N 120.041 120.041 120.153 -0.112 RESID 91 (A): HA 3.868 3.868 3.955 -0.087 RESID 91 (A): C 179.039 179.039 178.963 0.076 RESID 91 (A): CA 55.030 55.030 54.779 0.251 RESID 91 (A): CB 18.084 18.084 18.115 -0.031 RESID 91 (A): H 8.212 8.212 7.828 0.384 RESID 92 (K): N 118.442 118.442 117.714 0.728 RESID 92 (K): HA 3.922 3.922 4.244 -0.322 RESID 92 (K): C 178.874 178.874 178.795 0.079 RESID 92 (K): CA 59.121 59.121 59.163 -0.042 RESID 92 (K): CB 32.243 32.243 31.842 0.401 RESID 92 (K): H 7.819 7.819 7.452 0.367 RESID 93 (K): N 119.228 119.228 119.212 0.016 RESID 93 (K): HA 3.577 3.577 3.548 0.029 RESID 93 (K): C 176.618 176.618 177.873 -1.255 RESID 93 (K): CA 58.126 58.126 58.507 -0.381 RESID 93 (K): CB 31.145 31.145 31.537 -0.392 RESID 93 (K): H 7.449 7.449 7.323 0.126 RESID 94 (A): N 117.825 117.825 120.585 -2.760 RESID 94 (A): HA 3.781 3.781 3.935 -0.154 RESID 94 (A): C 178.736 178.736 179.667 -0.931 RESID 94 (A): CA 54.878 54.878 54.995 -0.117 RESID 94 (A): CB 17.243 17.243 18.307 -1.064 RESID 94 (A): H 7.698 7.698 7.455 0.243 RESID 95 (E): N 115.361 115.361 118.641 -3.280 RESID 95 (E): HA 3.909 3.909 3.977 -0.068 RESID 95 (E): C 178.984 178.984 179.034 -0.050 RESID 95 (E): CA 59.380 59.380 59.396 -0.016 RESID 95 (E): CB 29.476 29.476 29.465 0.011 RESID 95 (E): H 7.907 7.907 7.526 0.381 RESID 96 (E): N 121.608 121.608 119.515 2.093 RESID 96 (E): HA 3.949 3.949 4.031 -0.082 RESID 96 (E): C 180.249 180.249 179.289 0.960 RESID 96 (E): CA 59.197 59.197 58.882 0.315 RESID 96 (E): CB 28.880 28.880 28.837 0.043 RESID 96 (E): H 7.815 7.815 7.899 -0.084 RESID 97 (W): N 122.511 122.511 119.362 3.149 RESID 97 (W): HA 4.398 4.398 4.372 0.026 RESID 97 (W): C 178.007 178.007 178.655 -0.648 RESID 97 (W): CA 57.736 57.736 58.799 -1.063 RESID 97 (W): CB 27.978 27.978 28.121 -0.143 RESID 97 (W): H 8.069 8.069 8.161 -0.092 RESID 98 (L): N 119.235 119.235 121.281 -2.046 RESID 98 (L): HA 4.083 4.083 4.012 0.071 RESID 98 (L): C 178.599 178.599 178.902 -0.303 RESID 98 (L): CA 57.654 57.654 58.344 -0.690 RESID 98 (L): CB 41.965 41.965 41.750 0.215 RESID 98 (L): H 8.077 8.077 7.586 0.491 RESID 99 (Q): N 117.609 117.609 116.700 0.909 RESID 99 (Q): HA 4.116 4.116 3.990 0.126 RESID 99 (Q): C 177.636 177.636 177.935 -0.299 RESID 99 (Q): CA 57.720 57.720 58.533 -0.813 RESID 99 (Q): CB 28.246 28.246 28.630 -0.384 RESID 99 (Q): H 8.077 8.077 8.320 -0.243 RESID 100 (A): N 122.106 122.106 121.095 1.011 RESID 100 (A): HA 4.305 4.305 4.205 0.100 RESID 100 (A): C 179.424 179.424 179.545 -0.121 RESID 100 (A): CA 54.053 54.053 54.363 -0.310 RESID 100 (A): CB 18.553 18.553 18.987 -0.434 RESID 100 (A): H 7.944 7.944 7.535 0.409 RESID 101 (E): N 117.817 117.817 116.585 1.232 RESID 101 (E): HA 4.356 4.356 4.363 -0.007 RESID 101 (E): C 177.415 177.415 177.842 -0.427 RESID 101 (E): CA 57.013 57.013 57.432 -0.419 RESID 101 (E): CB 30.399 30.399 30.047 0.352 RESID 101 (E): H 8.162 8.162 8.078 0.084 RESID 102 (Q): N 118.194 118.194 119.477 -1.283 RESID 102 (Q): HA 4.334 4.334 4.448 -0.114 RESID 102 (Q): C 175.755 175.755 175.147 0.608 RESID 102 (Q): CA 56.327 56.327 54.555 1.772 RESID 102 (Q): CB 29.294 29.294 26.741 2.553 RESID 102 (Q): H 8.094 8.094 7.833 0.261 RESID 103 (N): N 119.032 119.032 122.212 -3.180 RESID 103 (N): HA 4.790 4.790 4.574 0.216 RESID 103 (N): C 173.949 173.949 174.919 -0.970 RESID 103 (N): CA 53.029 53.029 53.469 -0.440 RESID 103 (N): CB 39.050 39.050 39.049 0.001 RESID 103 (N): H 8.149 8.149 7.854 0.295 N HA C CA CB H RESID 3 (E): 0.433 0.295 ----- -1.815 -0.146 0.270 RESID 4 (N): ----- 0.188 -1.382 -1.155 -0.347 ----- RESID 5 (I): -1.739 0.148 ----- -1.161 -0.010 0.233 RESID 6 (A): 2.102 0.096 ----- -0.908 -0.001 0.173 RESID 7 (K): ----- 0.044 -0.175 -0.233 -0.018 ----- RESID 8 (F): 3.089 0.350 -1.183 -1.045 0.997 0.381 RESID 9 (E): ----- 0.036 ----- -0.237 0.389 ----- RESID 11 (A): 2.564 -0.067 ----- 0.134 -0.938 0.260 RESID 12 (Y): ----- -0.471 ----- 2.804 1.244 ----- RESID 13 (K): -3.495 -0.413 ----- 1.687 0.308 0.442 RESID 14 (K): ----- 0.235 ----- 0.416 0.551 -0.539 RESID 15 (A): ----- -0.039 2.851 1.612 1.285 ----- RESID 16 (E): 1.502 -0.433 3.068 2.296 -1.608 0.602 RESID 17 (E): 2.451 -0.514 ----- 2.975 -2.011 -0.002 RESID 18 (L): ----- 0.289 ----- -0.817 0.828 -1.073 RESID 19 (N): ----- 0.079 0.441 -0.364 -0.277 ----- RESID 20 (Q): -0.332 -0.121 2.176 0.883 -3.212 0.412 RESID 21 (G): 4.908 ----- ----- 1.038 ----- -0.187 RESID 23 (L): ----- 0.030 3.097 1.870 -0.039 ----- RESID 24 (M): 8.711 -0.384 ----- ----- -0.218 0.937 RESID 25 (G): -1.063 ----- -0.472 0.926 ----- -0.357 RESID 26 (R): -3.020 0.038 -0.164 0.316 0.214 0.343 RESID 27 (A): -0.981 0.149 -0.008 0.888 0.077 -0.471 RESID 28 (L): -1.667 -0.015 -0.662 0.510 0.631 0.063 RESID 29 (Y): -0.296 -0.223 -1.396 0.868 0.420 0.150 RESID 30 (N): 0.288 0.143 1.283 -0.521 -1.190 0.425 RESID 31 (I): 2.488 -0.366 0.687 2.210 0.580 1.035 RESID 32 (G): -0.353 ----- -0.442 1.722 ----- 0.168 RESID 33 (L): -1.543 0.095 1.426 0.377 0.208 0.443 RESID 34 (E): 1.655 -0.019 0.031 -0.499 0.122 0.112 RESID 35 (K): 0.317 -0.133 0.350 -0.697 -1.254 0.797 RESID 36 (N): 1.383 -0.177 1.591 -0.555 -0.382 0.052 RESID 37 (K): 1.110 -0.036 0.021 0.407 -0.293 -0.061 RESID 38 (M): -1.978 0.085 -0.724 -0.619 0.886 -0.162 RESID 39 (G): 0.328 ----- 0.110 0.320 ----- 0.151 RESID 40 (K): 0.289 0.266 0.345 -1.233 -0.339 -0.112 RESID 41 (A): 0.387 -0.018 0.065 1.074 1.096 -0.325 RESID 42 (R): 0.436 -0.040 0.437 -0.294 -0.476 0.316 RESID 43 (E): 1.437 0.131 0.389 0.327 1.094 0.169 RESID 44 (A): -1.182 -0.281 -0.929 0.636 0.342 0.834 RESID 45 (A): -2.566 -0.078 -1.450 0.427 -0.813 0.287 RESID 46 (E): -3.404 -0.150 0.344 0.139 0.110 -0.182 RESID 47 (Y): -1.064 -0.361 -0.230 3.246 -0.664 0.267 RESID 48 (F): 0.903 0.269 0.157 -0.105 -0.097 0.731 RESID 49 (F): -1.952 0.154 -0.496 -0.165 1.037 0.794 RESID 50 (R): -0.733 -0.001 0.772 0.311 0.582 -0.241 RESID 51 (A): -0.934 -0.271 -1.887 -0.001 -1.229 0.588 RESID 52 (A): -1.445 -0.253 -1.768 1.084 -1.389 0.663 RESID 53 (I): -1.916 0.246 0.672 0.675 0.976 0.101 RESID 54 (V): -0.534 -0.015 0.122 -0.460 0.141 -0.341 RESID 55 (F): 0.347 0.425 1.087 -2.064 -0.041 0.840 RESID 56 (Y): -1.427 0.470 1.897 -1.395 -0.063 1.126 RESID 57 (K): 2.722 -0.225 -0.147 0.609 -0.243 0.008 RESID 58 (E): -1.453 -0.140 -0.559 -1.318 -0.405 0.266 RESID 59 (H): 2.391 -0.027 -0.233 -0.567 -1.324 0.231 RESID 60 (D): -1.272 0.133 -1.279 -1.417 -0.754 0.675 RESID 61 (T): -0.370 -0.241 -0.412 -0.008 -0.458 -0.390 RESID 62 (D): -0.648 -0.149 0.254 -0.542 0.890 0.469 RESID 63 (G): 1.316 ----- 0.169 0.589 ----- -0.169 RESID 64 (L): -0.639 -0.066 -1.030 0.784 0.164 0.011 RESID 65 (R): 0.682 -0.090 0.576 0.505 -0.106 0.456 RESID 66 (R): -1.136 -0.011 1.041 0.596 0.124 -0.106 RESID 67 (A): 1.825 -0.258 -1.065 1.415 -0.514 0.680 RESID 68 (A): -2.437 -0.199 0.188 0.524 -0.532 0.791 RESID 69 (K): -0.137 -0.002 0.314 0.698 0.122 -0.032 RESID 70 (S): 1.951 -0.162 -0.413 2.464 -1.549 0.342 RESID 71 (L): 0.372 -0.142 -1.691 0.730 0.441 0.386 RESID 72 (K): -0.748 -0.106 0.364 -0.209 -0.262 0.116 RESID 73 (E): -0.493 -0.172 -0.293 0.739 0.502 -0.204 RESID 74 (A): -0.892 -0.135 -0.391 -0.248 -1.325 0.268 RESID 75 (I): -4.856 -0.278 -0.662 2.031 1.684 -0.343 RESID 76 (T): -7.779 -0.070 -1.997 -2.112 0.278 -0.552 RESID 77 (A): -1.482 0.009 -0.596 -0.672 0.811 0.000 RESID 78 (I): 1.868 0.166 0.899 0.042 1.505 0.234 RESID 79 (P): ----- 0.096 ----- 0.635 -0.302 ----- RESID 83 (G): -3.843 ----- -0.187 -0.098 ----- -0.941 RESID 84 (R): ----- -0.182 ----- 2.238 0.980 ----- RESID 86 (E): ----- -0.361 1.765 2.304 -0.721 0.366 RESID 87 (A): -1.216 0.148 0.087 -0.068 -0.286 0.121 RESID 88 (K): -0.350 -0.086 0.381 0.552 -0.035 0.858 RESID 89 (E): 1.288 -0.017 0.520 0.301 0.086 -0.666 RESID 90 (M): 1.057 -0.471 -1.121 0.770 1.796 0.255 RESID 91 (A): -0.112 -0.087 0.076 0.251 -0.031 0.384 RESID 92 (K): 0.728 -0.322 0.079 -0.042 0.401 0.367 RESID 93 (K): 0.016 0.029 -1.255 -0.381 -0.392 0.126 RESID 94 (A): -2.760 -0.154 -0.931 -0.117 -1.064 0.243 RESID 95 (E): -3.280 -0.068 -0.050 -0.016 0.011 0.381 RESID 96 (E): 2.093 -0.082 0.960 0.315 0.043 -0.084 RESID 97 (W): 3.149 0.026 -0.648 -1.063 -0.143 -0.092 RESID 98 (L): -2.046 0.071 -0.303 -0.690 0.215 0.491 RESID 99 (Q): 0.909 0.126 -0.299 -0.813 -0.384 -0.243 RESID 100 (A): 1.011 0.100 -0.121 -0.310 -0.434 0.409 RESID 101 (E): 1.232 -0.007 -0.427 -0.419 0.352 0.084 RESID 102 (Q): -1.283 -0.114 0.608 1.772 2.553 0.261 RESID 103 (N): -3.180 0.216 -0.970 -0.440 0.001 0.295 DATA CS_STAT_INFO N RMS: 2.228 ppm Count: 83 Average Difference: 0.172 +/- 2.235 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 102 Average Difference: 0.062 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 82 Average Difference: -0.011 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 95 Average Difference: -0.269 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 90 Average Difference: 0.013 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 86 Average Difference: -0.184 +/- 0.420 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.601 -0.027 RESID 2 (D): C 176.630 176.630 175.952 0.678 RESID 2 (D): CA 55.042 55.042 54.038 1.004 RESID 2 (D): CB 40.901 40.901 41.754 -0.853 RESID 3 (E): N 121.683 121.683 122.740 -1.057 RESID 3 (E): HA 4.180 4.180 3.871 0.309 RESID 3 (E): CA 57.896 57.896 59.548 -1.652 RESID 3 (E): CB 29.407 29.407 29.529 -0.121 RESID 3 (E): H 8.889 8.889 8.294 0.595 RESID 4 (N): HA 4.445 4.445 4.327 0.118 RESID 4 (N): C 176.095 176.095 177.324 -1.229 RESID 4 (N): CA 54.645 54.645 55.320 -0.675 RESID 4 (N): CB 37.806 37.806 37.704 0.102 RESID 5 (I): N 119.355 119.355 119.682 -0.327 RESID 5 (I): HA 3.877 3.877 3.840 0.037 RESID 5 (I): CA 64.081 64.081 64.206 -0.125 RESID 5 (I): CB 37.691 37.691 37.742 -0.051 RESID 5 (I): H 8.018 8.018 7.884 0.134 RESID 6 (A): N 123.430 123.430 121.542 1.888 RESID 6 (A): HA 4.249 4.249 3.850 0.399 RESID 6 (A): CA 54.171 54.171 55.737 -1.566 RESID 6 (A): CB 18.244 18.244 17.960 0.284 RESID 6 (A): H 8.041 8.041 7.905 0.136 RESID 7 (K): HA 4.030 4.030 3.937 0.093 RESID 7 (K): C 178.778 178.778 178.674 0.104 RESID 7 (K): CA 58.754 58.754 59.355 -0.601 RESID 7 (K): CB 32.013 32.013 31.876 0.137 RESID 8 (F): N 120.439 120.439 117.154 3.285 RESID 8 (F): HA 4.674 4.674 4.381 0.293 RESID 8 (F): C 177.470 177.470 178.548 -1.078 RESID 8 (F): CA 59.155 59.155 59.852 -0.697 RESID 8 (F): CB 39.276 39.276 38.053 1.223 RESID 8 (F): H 7.908 7.908 7.025 0.883 RESID 9 (E): HA 4.129 4.129 4.083 0.046 RESID 9 (E): CA 59.112 59.112 59.067 0.045 RESID 9 (E): CB 29.794 29.794 29.118 0.676 RESID 11 (A): N 122.712 122.712 121.450 1.262 RESID 11 (A): HA 4.206 4.206 4.221 -0.015 RESID 11 (A): CA 54.170 54.170 53.748 0.421 RESID 11 (A): CB 18.261 18.261 19.484 -1.223 RESID 11 (A): H 7.945 7.945 7.784 0.161 RESID 12 (Y): HA 4.121 4.121 4.520 -0.399 RESID 12 (Y): CA 59.166 59.166 57.144 2.022 RESID 12 (Y): CB 38.000 38.000 38.153 -0.153 RESID 13 (K): N 120.452 120.452 126.350 -5.898 RESID 13 (K): HA 4.040 4.040 4.547 -0.507 RESID 13 (K): CA 57.813 57.813 57.066 0.747 RESID 13 (K): CB 32.327 32.327 33.714 -1.387 RESID 13 (K): H 8.017 8.017 9.053 -1.036 RESID 14 (K): HA 4.154 4.154 4.514 -0.360 RESID 14 (K): CA 57.675 57.675 56.486 1.189 RESID 14 (K): CB 32.196 32.196 34.318 -2.122 RESID 14 (K): H 8.011 8.011 8.157 -0.146 RESID 15 (A): HA 4.272 4.272 4.280 -0.008 RESID 15 (A): C 179.056 179.056 176.697 2.359 RESID 15 (A): CA 53.971 53.971 52.789 1.182 RESID 15 (A): CB 18.684 18.684 17.106 1.578 RESID 16 (E): N 120.136 120.136 122.701 -2.565 RESID 16 (E): HA 4.215 4.215 4.272 -0.057 RESID 16 (E): C 179.176 179.176 176.575 2.601 RESID 16 (E): CA 58.499 58.499 57.603 0.895 RESID 16 (E): CB 29.915 29.915 29.883 0.032 RESID 16 (E): H 8.599 8.599 8.384 0.215 RESID 17 (E): N 120.683 120.683 120.763 -0.080 RESID 17 (E): HA 4.074 4.074 4.253 -0.179 RESID 17 (E): CA 58.104 58.104 58.263 -0.159 RESID 17 (E): CB 29.718 29.718 30.549 -0.831 RESID 17 (E): H 8.009 8.009 8.073 -0.064 RESID 18 (L): HA 4.330 4.330 4.673 -0.343 RESID 18 (L): CA 54.498 54.498 53.749 0.749 RESID 18 (L): CB 41.969 41.969 44.009 -2.040 RESID 18 (L): H 7.614 7.614 7.685 -0.071 RESID 19 (N): HA 4.409 4.409 4.383 0.026 RESID 19 (N): C 174.609 174.609 175.858 -1.249 RESID 19 (N): CA 53.676 53.676 55.274 -1.598 RESID 19 (N): CB 37.825 37.825 37.846 -0.021 RESID 20 (Q): N 118.736 118.736 116.631 2.105 RESID 20 (Q): HA 4.460 4.460 4.018 0.442 RESID 20 (Q): C 176.659 176.659 175.476 1.183 RESID 20 (Q): CA 54.688 54.688 56.499 -1.811 RESID 20 (Q): CB 28.164 28.164 28.354 -0.190 RESID 20 (Q): H 8.340 8.340 8.510 -0.170 RESID 21 (G): N 111.864 111.864 105.037 6.827 RESID 21 (G): CA 47.053 47.053 44.363 2.690 RESID 21 (G): H 8.455 8.455 8.111 0.344 RESID 23 (L): HA 4.263 4.263 4.023 0.240 RESID 23 (L): C 179.620 179.620 177.363 2.257 RESID 23 (L): CA 56.394 56.394 57.253 -0.859 RESID 23 (L): CB 41.551 41.551 42.031 -0.480 RESID 24 (M): N 120.657 120.657 114.752 5.905 RESID 24 (M): HA 4.077 4.077 4.300 -0.223 RESID 24 (M): CB 34.035 34.035 33.690 0.345 RESID 24 (M): H 8.219 8.219 7.313 0.906 RESID 25 (G): N 106.956 106.956 106.421 0.535 RESID 25 (G): C 175.016 175.016 175.899 -0.883 RESID 25 (G): CA 47.771 47.771 45.658 2.113 RESID 25 (G): H 8.589 8.589 8.124 0.465 RESID 26 (R): N 119.970 119.970 123.306 -3.336 RESID 26 (R): HA 4.216 4.216 4.403 -0.187 RESID 26 (R): C 177.966 177.966 177.701 0.265 RESID 26 (R): CA 59.727 59.727 59.298 0.429 RESID 26 (R): CB 30.263 30.263 29.906 0.357 RESID 26 (R): H 8.297 8.297 8.306 -0.009 RESID 27 (A): N 121.499 121.499 121.997 -0.498 RESID 27 (A): HA 4.264 4.264 3.917 0.347 RESID 27 (A): C 179.878 179.878 179.795 0.083 RESID 27 (A): CA 55.700 55.700 55.008 0.692 RESID 27 (A): CB 18.323 18.323 18.036 0.287 RESID 27 (A): H 7.816 7.816 8.477 -0.661 RESID 28 (L): N 117.285 117.285 118.410 -1.125 RESID 28 (L): HA 4.027 4.027 3.928 0.099 RESID 28 (L): C 178.158 178.158 178.912 -0.754 RESID 28 (L): CA 58.094 58.094 57.633 0.461 RESID 28 (L): CB 42.254 42.254 41.819 0.435 RESID 28 (L): H 8.066 8.066 8.117 -0.051 RESID 29 (Y): N 119.594 119.594 120.502 -0.908 RESID 29 (Y): HA 3.994 3.994 4.348 -0.354 RESID 29 (Y): C 176.382 176.382 177.830 -1.448 RESID 29 (Y): CA 62.667 62.667 61.949 0.718 RESID 29 (Y): CB 38.910 38.910 38.500 0.410 RESID 29 (Y): H 8.568 8.568 8.382 0.186 RESID 30 (N): N 116.978 116.978 117.010 -0.032 RESID 30 (N): HA 4.261 4.261 4.214 0.047 RESID 30 (N): C 178.521 178.521 177.289 1.232 RESID 30 (N): CA 55.924 55.924 56.621 -0.697 RESID 30 (N): CB 36.463 36.463 37.917 -1.454 RESID 30 (N): H 8.290 8.290 7.860 0.430 RESID 31 (I): N 122.107 122.107 120.366 1.741 RESID 31 (I): HA 3.357 3.357 3.659 -0.302 RESID 31 (I): C 178.007 178.007 177.426 0.581 RESID 31 (I): CA 66.197 66.197 65.019 1.178 RESID 31 (I): CB 37.686 37.686 37.248 0.438 RESID 31 (I): H 8.006 8.006 7.607 0.399 RESID 32 (G): N 107.810 107.810 108.004 -0.194 RESID 32 (G): C 175.187 175.187 175.701 -0.514 RESID 32 (G): CA 48.520 48.520 46.903 1.617 RESID 32 (G): H 7.880 7.880 7.897 -0.017 RESID 33 (L): N 120.587 120.587 121.599 -1.012 RESID 33 (L): HA 4.056 4.056 3.993 0.063 RESID 33 (L): C 180.635 180.635 179.331 1.304 RESID 33 (L): CA 58.151 58.151 57.562 0.589 RESID 33 (L): CB 41.677 41.677 41.512 0.165 RESID 33 (L): H 8.117 8.117 7.686 0.431 RESID 34 (E): N 120.332 120.332 118.477 1.855 RESID 34 (E): HA 3.973 3.973 4.142 -0.169 RESID 34 (E): C 179.479 179.479 179.323 0.156 RESID 34 (E): CA 58.862 58.862 59.017 -0.156 RESID 34 (E): CB 29.151 29.151 29.064 0.086 RESID 34 (E): H 7.763 7.763 7.703 0.060 RESID 35 (K): N 118.642 118.642 118.836 -0.194 RESID 35 (K): HA 3.913 3.913 4.042 -0.129 RESID 35 (K): C 179.149 179.149 178.279 0.870 RESID 35 (K): CA 57.842 57.842 59.513 -1.671 RESID 35 (K): CB 30.714 30.714 32.363 -1.649 RESID 35 (K): H 8.573 8.573 7.907 0.666 RESID 36 (N): N 119.047 119.047 117.687 1.360 RESID 36 (N): HA 4.308 4.308 4.493 -0.185 RESID 36 (N): C 179.782 179.782 177.071 2.711 RESID 36 (N): CA 55.659 55.659 55.490 0.169 RESID 36 (N): CB 38.192 38.192 38.437 -0.245 RESID 36 (N): H 8.348 8.348 8.231 0.117 RESID 37 (K): N 121.477 121.477 119.563 1.914 RESID 37 (K): HA 4.084 4.084 4.132 -0.048 RESID 37 (K): C 177.938 177.938 178.178 -0.240 RESID 37 (K): CA 59.290 59.290 58.757 0.533 RESID 37 (K): CB 32.209 32.209 32.535 -0.326 RESID 37 (K): H 7.956 7.956 7.674 0.282 RESID 38 (M): N 114.976 114.976 116.580 -1.604 RESID 38 (M): HA 4.519 4.519 4.499 0.020 RESID 38 (M): C 175.847 175.847 176.264 -0.417 RESID 38 (M): CA 55.264 55.264 55.430 -0.166 RESID 38 (M): CB 33.388 33.388 33.131 0.257 RESID 38 (M): H 7.394 7.394 7.666 -0.272 RESID 39 (G): N 107.575 107.575 108.024 -0.449 RESID 39 (G): C 174.994 174.994 174.702 0.292 RESID 39 (G): CA 45.751 45.751 45.422 0.329 RESID 39 (G): H 7.906 7.906 7.650 0.256 RESID 40 (K): N 122.563 122.563 123.137 -0.574 RESID 40 (K): HA 4.736 4.736 4.389 0.347 RESID 40 (K): C 175.847 175.847 175.524 0.323 RESID 40 (K): CA 53.380 53.380 54.768 -1.388 RESID 40 (K): CB 30.422 30.422 30.944 -0.522 RESID 40 (K): H 7.958 7.958 8.044 -0.086 RESID 41 (A): N 123.662 123.662 124.852 -1.190 RESID 41 (A): HA 4.135 4.135 4.188 -0.053 RESID 41 (A): C 178.736 178.736 178.623 0.113 RESID 41 (A): CA 55.729 55.729 54.392 1.337 RESID 41 (A): CB 19.966 19.966 18.978 0.988 RESID 41 (A): H 7.487 7.487 8.104 -0.617 RESID 42 (R): N 118.612 118.612 120.309 -1.697 RESID 42 (R): HA 4.000 4.000 3.991 0.009 RESID 42 (R): C 178.901 178.901 178.010 0.891 RESID 42 (R): CA 58.797 58.797 59.537 -0.740 RESID 42 (R): CB 28.874 28.874 29.863 -0.989 RESID 42 (R): H 8.864 8.864 8.428 0.436 RESID 43 (E): N 120.194 120.194 119.482 0.712 RESID 43 (E): HA 4.123 4.123 3.910 0.213 RESID 43 (E): C 178.901 178.901 178.701 0.200 RESID 43 (E): CA 59.438 59.438 59.208 0.230 RESID 43 (E): CB 29.934 29.934 29.222 0.712 RESID 43 (E): H 8.062 8.062 8.398 -0.336 RESID 44 (A): N 121.369 121.369 121.875 -0.506 RESID 44 (A): HA 3.573 3.573 3.809 -0.236 RESID 44 (A): C 177.911 177.911 178.912 -1.001 RESID 44 (A): CA 55.762 55.762 55.038 0.724 RESID 44 (A): CB 18.548 18.548 18.178 0.370 RESID 44 (A): H 8.627 8.627 7.630 0.997 RESID 45 (A): N 117.108 117.108 120.562 -3.454 RESID 45 (A): HA 4.085 4.085 4.146 -0.061 RESID 45 (A): C 178.078 178.078 179.254 -1.176 RESID 45 (A): CA 55.576 55.576 55.054 0.522 RESID 45 (A): CB 17.440 17.440 18.237 -0.797 RESID 45 (A): H 8.310 8.310 7.692 0.618 RESID 46 (E): N 115.941 115.941 119.785 -3.844 RESID 46 (E): HA 3.919 3.919 4.073 -0.154 RESID 46 (E): C 179.341 179.341 178.872 0.469 RESID 46 (E): CA 59.757 59.757 59.107 0.650 RESID 46 (E): CB 29.137 29.137 29.546 -0.409 RESID 46 (E): H 7.451 7.451 7.574 -0.123 RESID 47 (Y): N 117.925 117.925 118.602 -0.677 RESID 47 (Y): HA 3.845 3.845 4.270 -0.425 RESID 47 (Y): C 178.544 178.544 178.564 -0.020 RESID 47 (Y): CA 64.664 64.664 60.934 3.729 RESID 47 (Y): CB 37.314 37.314 38.095 -0.781 RESID 47 (Y): H 7.746 7.746 7.492 0.254 RESID 48 (F): N 118.758 118.758 119.006 -0.248 RESID 48 (F): HA 4.748 4.748 4.420 0.328 RESID 48 (F): C 178.227 178.227 178.095 0.132 RESID 48 (F): CA 59.553 59.553 60.209 -0.656 RESID 48 (F): CB 38.149 38.149 38.167 -0.018 RESID 48 (F): H 9.054 9.054 8.142 0.912 RESID 49 (F): N 120.234 120.234 121.609 -1.375 RESID 49 (F): HA 4.498 4.498 4.286 0.212 RESID 49 (F): C 176.645 176.645 177.431 -0.786 RESID 49 (F): CA 61.221 61.221 61.691 -0.470 RESID 49 (F): CB 40.289 40.289 39.210 1.079 RESID 49 (F): H 8.981 8.981 8.367 0.614 RESID 50 (R): N 117.925 117.925 118.429 -0.504 RESID 50 (R): HA 3.780 3.780 3.799 -0.019 RESID 50 (R): C 179.369 179.369 178.636 0.733 RESID 50 (R): CA 59.829 59.829 59.448 0.381 RESID 50 (R): CB 30.523 30.523 29.972 0.551 RESID 50 (R): H 8.450 8.450 8.458 -0.008 RESID 51 (A): N 120.897 120.897 122.048 -1.151 RESID 51 (A): HA 3.716 3.716 4.175 -0.459 RESID 51 (A): C 177.085 177.085 179.347 -2.262 RESID 51 (A): CA 55.098 55.098 55.070 0.028 RESID 51 (A): CB 17.266 17.266 18.544 -1.278 RESID 51 (A): H 8.697 8.697 7.974 0.723 RESID 52 (A): N 120.007 120.007 120.748 -0.741 RESID 52 (A): HA 4.069 4.069 4.264 -0.195 RESID 52 (A): C 178.067 178.067 179.741 -1.674 RESID 52 (A): CA 56.108 56.108 55.047 1.061 RESID 52 (A): CB 17.253 17.253 18.711 -1.458 RESID 52 (A): H 8.483 8.483 7.962 0.521 RESID 53 (I): N 116.864 116.864 118.440 -1.576 RESID 53 (I): HA 3.183 3.183 3.065 0.118 RESID 53 (I): C 178.323 178.323 177.442 0.881 RESID 53 (I): CA 65.765 65.765 65.111 0.654 RESID 53 (I): CB 38.476 38.476 37.447 1.029 RESID 53 (I): H 8.033 8.033 7.725 0.308 RESID 54 (V): N 119.604 119.604 119.714 -0.110 RESID 54 (V): HA 3.491 3.491 3.553 -0.062 RESID 54 (V): C 178.200 178.200 177.985 0.215 RESID 54 (V): CA 66.376 66.376 66.323 0.053 RESID 54 (V): CB 31.408 31.408 31.251 0.157 RESID 54 (V): H 7.126 7.126 7.329 -0.203 RESID 55 (F): N 118.386 118.386 117.938 0.448 RESID 55 (F): HA 4.536 4.536 4.160 0.376 RESID 55 (F): C 178.571 178.571 177.570 1.001 RESID 55 (F): CA 59.487 59.487 61.081 -1.594 RESID 55 (F): CB 38.157 38.157 38.193 -0.036 RESID 55 (F): H 9.061 9.061 7.792 1.269 RESID 56 (Y): N 119.488 119.488 121.152 -1.664 RESID 56 (Y): HA 4.351 4.351 3.899 0.452 RESID 56 (Y): C 178.871 178.871 176.951 1.920 RESID 56 (Y): CA 59.494 59.494 61.227 -1.733 RESID 56 (Y): CB 37.803 37.803 38.211 -0.407 RESID 56 (Y): H 8.975 8.975 7.883 1.092 RESID 57 (K): N 121.083 121.083 116.748 4.335 RESID 57 (K): HA 3.463 3.463 3.599 -0.136 RESID 57 (K): C 178.103 178.103 177.885 0.218 RESID 57 (K): CA 58.845 58.845 58.328 0.517 RESID 57 (K): CB 31.725 31.725 31.924 -0.199 RESID 57 (K): H 7.753 7.753 7.413 0.340 RESID 58 (E): N 114.098 114.098 116.205 -2.107 RESID 58 (E): HA 4.157 4.157 4.232 -0.075 RESID 58 (E): C 175.655 175.655 176.287 -0.632 RESID 58 (E): CA 55.134 55.134 55.955 -0.821 RESID 58 (E): CB 29.640 29.640 29.860 -0.220 RESID 58 (E): H 7.849 7.849 7.529 0.320 RESID 59 (H): N 115.781 115.781 113.082 2.699 RESID 59 (H): HA 4.210 4.210 4.287 -0.077 RESID 59 (H): C 173.784 173.784 174.507 -0.723 RESID 59 (H): CA 56.411 56.411 56.917 -0.506 RESID 59 (H): CB 25.838 25.838 26.984 -1.146 RESID 59 (H): H 7.659 7.659 7.118 0.541 RESID 60 (D): N 118.780 118.780 120.085 -1.305 RESID 60 (D): HA 4.859 4.859 4.695 0.164 RESID 60 (D): C 175.847 175.847 176.598 -0.751 RESID 60 (D): CA 51.803 51.803 53.343 -1.540 RESID 60 (D): CB 40.131 40.131 40.588 -0.457 RESID 60 (D): H 8.660 8.660 8.102 0.558 RESID 61 (T): N 118.884 118.884 118.895 -0.011 RESID 61 (T): HA 3.763 3.763 4.019 -0.256 RESID 61 (T): C 175.886 175.886 176.209 -0.323 RESID 61 (T): CA 66.159 66.159 65.778 0.382 RESID 61 (T): CB 68.168 68.168 68.787 -0.619 RESID 61 (T): H 7.955 7.955 8.092 -0.137 RESID 62 (D): N 121.668 121.668 121.646 0.022 RESID 62 (D): HA 4.262 4.262 4.308 -0.046 RESID 62 (D): C 178.461 178.461 177.945 0.516 RESID 62 (D): CA 57.449 57.449 56.969 0.480 RESID 62 (D): CB 40.935 40.935 40.384 0.551 RESID 62 (D): H 8.298 8.298 8.059 0.239 RESID 63 (G): N 109.003 109.003 107.043 1.960 RESID 63 (G): C 175.517 175.517 175.842 -0.325 RESID 63 (G): CA 46.059 46.059 46.055 0.004 RESID 63 (G): H 8.018 8.018 7.867 0.151 RESID 64 (L): N 122.504 122.504 122.986 -0.482 RESID 64 (L): HA 4.082 4.082 4.211 -0.129 RESID 64 (L): C 177.333 177.333 178.213 -0.880 RESID 64 (L): CA 58.493 58.493 57.618 0.875 RESID 64 (L): CB 42.107 42.107 41.952 0.155 RESID 64 (L): H 8.073 8.073 7.809 0.264 RESID 65 (R): N 118.626 118.626 118.476 0.150 RESID 65 (R): HA 3.892 3.892 3.971 -0.079 RESID 65 (R): C 179.045 179.045 178.411 0.634 RESID 65 (R): CA 59.855 59.855 59.370 0.485 RESID 65 (R): CB 29.935 29.935 30.017 -0.082 RESID 65 (R): H 8.491 8.491 7.839 0.652 RESID 66 (R): N 119.009 119.009 119.025 -0.016 RESID 66 (R): HA 3.967 3.967 3.954 0.013 RESID 66 (R): C 178.943 178.943 178.286 0.657 RESID 66 (R): CA 59.213 59.213 58.215 0.998 RESID 66 (R): CB 29.551 29.551 28.901 0.650 RESID 66 (R): H 7.601 7.601 8.062 -0.461 RESID 67 (A): N 122.174 122.174 121.228 0.946 RESID 67 (A): HA 4.177 4.177 4.306 -0.129 RESID 67 (A): C 178.654 178.654 179.728 -1.074 RESID 67 (A): CA 56.094 56.094 54.917 1.177 RESID 67 (A): CB 17.879 17.879 18.313 -0.434 RESID 67 (A): H 8.681 8.681 7.905 0.776 RESID 68 (A): N 119.208 119.208 120.892 -1.684 RESID 68 (A): HA 3.951 3.951 4.015 -0.064 RESID 68 (A): C 179.562 179.562 179.276 0.286 RESID 68 (A): CA 55.565 55.565 55.087 0.478 RESID 68 (A): CB 17.841 17.841 18.244 -0.403 RESID 68 (A): H 9.060 9.060 8.015 1.045 RESID 69 (K): N 119.434 119.434 118.642 0.792 RESID 69 (K): HA 3.990 3.990 4.101 -0.111 RESID 69 (K): C 178.929 178.929 178.758 0.171 RESID 69 (K): CA 59.535 59.535 58.861 0.674 RESID 69 (K): CB 32.110 32.110 32.324 -0.214 RESID 69 (K): H 7.997 7.997 7.994 0.003 RESID 70 (S): N 116.406 116.406 115.695 0.711 RESID 70 (S): HA 3.908 3.908 4.362 -0.454 RESID 70 (S): C 175.957 175.957 176.807 -0.850 RESID 70 (S): CA 62.776 62.776 60.406 2.370 RESID 70 (S): CB 60.389 60.389 62.104 -1.715 RESID 70 (S): H 8.105 8.105 7.834 0.271 RESID 71 (L): N 123.712 123.712 123.497 0.215 RESID 71 (L): HA 4.081 4.081 4.056 0.025 RESID 71 (L): C 176.893 176.893 178.554 -1.661 RESID 71 (L): CA 58.977 58.977 58.239 0.739 RESID 71 (L): CB 42.444 42.444 41.855 0.589 RESID 71 (L): H 8.315 8.315 8.036 0.279 RESID 72 (K): N 117.431 117.431 118.886 -1.455 RESID 72 (K): HA 3.862 3.862 3.889 -0.027 RESID 72 (K): C 179.617 179.617 178.932 0.685 RESID 72 (K): CA 59.540 59.540 59.693 -0.152 RESID 72 (K): CB 31.990 31.990 32.236 -0.246 RESID 72 (K): H 7.785 7.785 7.553 0.232 RESID 73 (E): N 117.402 117.402 118.343 -0.941 RESID 73 (E): HA 4.019 4.019 4.119 -0.100 RESID 73 (E): C 178.475 178.475 178.978 -0.503 RESID 73 (E): CA 58.645 58.645 58.663 -0.018 RESID 73 (E): CB 29.409 29.409 29.502 -0.093 RESID 73 (E): H 7.920 7.920 7.635 0.285 RESID 74 (A): N 122.211 122.211 122.667 -0.456 RESID 74 (A): HA 4.319 4.319 4.187 0.132 RESID 74 (A): C 178.839 178.839 179.280 -0.441 RESID 74 (A): CA 54.378 54.378 54.908 -0.530 RESID 74 (A): CB 17.530 17.530 18.734 -1.204 RESID 74 (A): H 8.010 8.010 7.899 0.111 RESID 75 (I): N 113.486 113.486 118.144 -4.658 RESID 75 (I): HA 3.415 3.415 3.808 -0.393 RESID 75 (I): C 177.333 177.333 178.694 -1.361 RESID 75 (I): CA 65.814 65.814 63.158 2.656 RESID 75 (I): CB 38.197 38.197 36.598 1.599 RESID 75 (I): H 7.405 7.405 7.796 -0.391 RESID 76 (T): N 105.977 105.977 114.362 -8.385 RESID 76 (T): HA 3.963 3.963 4.040 -0.077 RESID 76 (T): C 174.609 174.609 175.427 -0.818 RESID 76 (T): CA 63.773 63.773 64.682 -0.909 RESID 76 (T): CB 68.757 68.757 68.659 0.098 RESID 76 (T): H 7.217 7.217 7.576 -0.359 RESID 77 (A): N 122.534 122.534 122.119 0.415 RESID 77 (A): HA 4.417 4.417 4.451 -0.034 RESID 77 (A): C 177.085 177.085 177.841 -0.756 RESID 77 (A): CA 51.628 51.628 52.025 -0.397 RESID 77 (A): CB 19.781 19.781 19.566 0.215 RESID 77 (A): H 7.486 7.486 7.287 0.199 RESID 78 (I): N 123.223 123.223 121.732 1.491 RESID 78 (I): HA 4.212 4.212 4.145 0.067 RESID 78 (I): C 174.939 174.939 175.256 -0.317 RESID 78 (I): CA 59.798 59.798 59.687 0.111 RESID 78 (I): CB 39.616 39.616 37.925 1.691 RESID 78 (I): H 7.428 7.428 7.280 0.148 RESID 79 (P): HA 4.438 4.438 4.325 0.113 RESID 79 (P): CA 64.085 64.085 63.815 0.270 RESID 79 (P): CB 32.309 32.309 31.774 0.535 RESID 83 (G): N 105.726 105.726 107.106 -1.380 RESID 83 (G): C 175.765 175.765 175.531 0.234 RESID 83 (G): CA 46.491 46.491 45.691 0.800 RESID 83 (G): H 7.613 7.613 8.103 -0.490 RESID 84 (R): HA 3.884 3.884 4.215 -0.331 RESID 84 (R): CA 60.321 60.321 57.499 2.821 RESID 84 (R): CB 30.827 30.827 30.448 0.379 RESID 86 (E): HA 3.984 3.984 4.590 -0.606 RESID 86 (E): C 179.163 179.163 176.643 2.520 RESID 86 (E): CA 59.196 59.196 57.133 2.063 RESID 86 (E): CB 28.928 28.928 30.093 -1.165 RESID 86 (E): H 7.965 7.965 7.870 0.095 RESID 87 (A): N 122.092 122.092 123.162 -1.070 RESID 87 (A): HA 4.199 4.199 4.053 0.146 RESID 87 (A): C 178.980 178.980 178.829 0.151 RESID 87 (A): CA 54.669 54.669 54.772 -0.103 RESID 87 (A): CB 18.413 18.413 18.870 -0.457 RESID 87 (A): H 8.108 8.108 7.724 0.384 RESID 88 (K): N 118.808 118.808 119.533 -0.725 RESID 88 (K): HA 3.893 3.893 3.953 -0.060 RESID 88 (K): C 179.341 179.341 178.385 0.956 RESID 88 (K): CA 60.003 60.003 59.614 0.389 RESID 88 (K): CB 32.226 32.226 32.249 -0.023 RESID 88 (K): H 8.501 8.501 7.719 0.782 RESID 89 (E): N 119.454 119.454 118.792 0.662 RESID 89 (E): HA 3.995 3.995 3.979 0.016 RESID 89 (E): C 179.017 179.017 179.100 -0.083 RESID 89 (E): CA 58.943 58.943 59.163 -0.220 RESID 89 (E): CB 28.832 28.832 29.096 -0.265 RESID 89 (E): H 7.544 7.544 8.445 -0.901 RESID 90 (M): N 119.262 119.262 118.070 1.192 RESID 90 (M): HA 3.284 3.284 3.905 -0.621 RESID 90 (M): C 177.003 177.003 178.166 -1.163 RESID 90 (M): CA 59.168 59.168 58.489 0.679 RESID 90 (M): CB 33.468 33.468 32.154 1.314 RESID 90 (M): H 7.600 7.600 7.295 0.305 RESID 91 (A): N 120.041 120.041 122.840 -2.799 RESID 91 (A): HA 3.868 3.868 4.007 -0.139 RESID 91 (A): C 179.039 179.039 179.579 -0.540 RESID 91 (A): CA 55.030 55.030 55.504 -0.474 RESID 91 (A): CB 18.084 18.084 18.072 0.012 RESID 91 (A): H 8.212 8.212 8.067 0.145 RESID 92 (K): N 118.442 118.442 117.205 1.237 RESID 92 (K): HA 3.922 3.922 4.034 -0.112 RESID 92 (K): C 178.874 178.874 178.865 0.009 RESID 92 (K): CA 59.121 59.121 58.199 0.922 RESID 92 (K): CB 32.243 32.243 31.765 0.478 RESID 92 (K): H 7.819 7.819 7.798 0.021 RESID 93 (K): N 119.228 119.228 119.490 -0.262 RESID 93 (K): HA 3.577 3.577 3.700 -0.123 RESID 93 (K): C 176.618 176.618 178.320 -1.702 RESID 93 (K): CA 58.126 58.126 58.796 -0.670 RESID 93 (K): CB 31.145 31.145 31.919 -0.774 RESID 93 (K): H 7.449 7.449 7.647 -0.198 RESID 94 (A): N 117.825 117.825 119.878 -2.053 RESID 94 (A): HA 3.781 3.781 3.811 -0.030 RESID 94 (A): C 178.736 178.736 179.414 -0.678 RESID 94 (A): CA 54.878 54.878 55.130 -0.252 RESID 94 (A): CB 17.243 17.243 18.334 -1.091 RESID 94 (A): H 7.698 7.698 7.738 -0.040 RESID 95 (E): N 115.361 115.361 118.783 -3.422 RESID 95 (E): HA 3.909 3.909 4.109 -0.200 RESID 95 (E): C 178.984 178.984 179.007 -0.023 RESID 95 (E): CA 59.380 59.380 59.054 0.326 RESID 95 (E): CB 29.476 29.476 29.412 0.064 RESID 95 (E): H 7.907 7.907 7.566 0.341 RESID 96 (E): N 121.608 121.608 119.401 2.207 RESID 96 (E): HA 3.949 3.949 4.121 -0.172 RESID 96 (E): C 180.249 180.249 179.441 0.808 RESID 96 (E): CA 59.197 59.197 58.889 0.308 RESID 96 (E): CB 28.880 28.880 29.134 -0.254 RESID 96 (E): H 7.815 7.815 8.195 -0.380 RESID 97 (W): N 122.511 122.511 120.212 2.299 RESID 97 (W): HA 4.398 4.398 4.422 -0.024 RESID 97 (W): C 178.007 178.007 178.656 -0.649 RESID 97 (W): CA 57.736 57.736 59.044 -1.308 RESID 97 (W): CB 27.978 27.978 28.304 -0.326 RESID 97 (W): H 8.069 8.069 7.759 0.310 RESID 98 (L): N 119.235 119.235 121.529 -2.294 RESID 98 (L): HA 4.083 4.083 4.068 0.015 RESID 98 (L): C 178.599 178.599 178.843 -0.244 RESID 98 (L): CA 57.654 57.654 58.511 -0.857 RESID 98 (L): CB 41.965 41.965 41.719 0.246 RESID 98 (L): H 8.077 8.077 7.843 0.234 RESID 99 (Q): N 117.609 117.609 116.874 0.735 RESID 99 (Q): HA 4.116 4.116 4.065 0.051 RESID 99 (Q): C 177.636 177.636 177.511 0.125 RESID 99 (Q): CA 57.720 57.720 57.838 -0.118 RESID 99 (Q): CB 28.246 28.246 28.309 -0.063 RESID 99 (Q): H 8.077 8.077 8.205 -0.128 RESID 100 (A): N 122.106 122.106 121.031 1.075 RESID 100 (A): HA 4.305 4.305 4.227 0.078 RESID 100 (A): C 179.424 179.424 179.617 -0.193 RESID 100 (A): CA 54.053 54.053 54.234 -0.181 RESID 100 (A): CB 18.553 18.553 19.178 -0.625 RESID 100 (A): H 7.944 7.944 7.666 0.278 RESID 101 (E): N 117.817 117.817 117.588 0.229 RESID 101 (E): HA 4.356 4.356 4.250 0.106 RESID 101 (E): C 177.415 177.415 177.821 -0.406 RESID 101 (E): CA 57.013 57.013 57.626 -0.612 RESID 101 (E): CB 30.399 30.399 30.095 0.304 RESID 101 (E): H 8.162 8.162 8.069 0.093 RESID 102 (Q): N 118.194 118.194 119.410 -1.216 RESID 102 (Q): HA 4.334 4.334 4.253 0.081 RESID 102 (Q): C 175.755 175.755 175.694 0.061 RESID 102 (Q): CA 56.327 56.327 56.297 0.030 RESID 102 (Q): CB 29.294 29.294 27.821 1.473 RESID 102 (Q): H 8.094 8.094 7.962 0.132 RESID 103 (N): N 119.032 119.032 123.545 -4.513 RESID 103 (N): HA 4.790 4.790 4.740 0.050 RESID 103 (N): C 173.949 173.949 174.594 -0.645 RESID 103 (N): CA 53.029 53.029 53.288 -0.260 RESID 103 (N): CB 39.050 39.050 40.159 -1.109 RESID 103 (N): H 8.149 8.149 8.466 -0.317 N HA C CA CB H RESID 3 (E): -1.057 0.309 ----- -1.652 -0.121 0.595 RESID 4 (N): ----- 0.118 -1.229 -0.675 0.102 ----- RESID 5 (I): -0.327 0.037 ----- -0.125 -0.051 0.134 RESID 6 (A): 1.888 0.399 ----- -1.566 0.284 0.136 RESID 7 (K): ----- 0.093 0.104 -0.601 0.137 ----- RESID 8 (F): 3.285 0.293 -1.078 -0.697 1.223 0.883 RESID 9 (E): ----- 0.046 ----- 0.045 0.676 ----- RESID 11 (A): 1.262 -0.015 ----- 0.421 -1.223 0.161 RESID 12 (Y): ----- -0.399 ----- 2.022 -0.153 ----- RESID 13 (K): -5.898 -0.507 ----- 0.747 -1.387 -1.036 RESID 14 (K): ----- -0.360 ----- 1.189 -2.122 -0.146 RESID 15 (A): ----- -0.008 2.359 1.182 1.578 ----- RESID 16 (E): -2.565 -0.057 2.601 0.895 0.032 0.215 RESID 17 (E): -0.080 -0.179 ----- -0.159 -0.831 -0.064 RESID 18 (L): ----- -0.343 ----- 0.749 -2.040 -0.071 RESID 19 (N): ----- 0.026 -1.249 -1.598 -0.021 ----- RESID 20 (Q): 2.105 0.442 1.183 -1.811 -0.190 -0.170 RESID 21 (G): 6.827 ----- ----- 2.690 ----- 0.344 RESID 23 (L): ----- 0.240 2.257 -0.859 -0.480 ----- RESID 24 (M): 5.905 -0.223 ----- ----- 0.345 0.906 RESID 25 (G): 0.535 ----- -0.883 2.113 ----- 0.465 RESID 26 (R): -3.336 -0.187 0.265 0.429 0.357 -0.009 RESID 27 (A): -0.498 0.347 0.083 0.692 0.287 -0.661 RESID 28 (L): -1.125 0.099 -0.754 0.461 0.435 -0.051 RESID 29 (Y): -0.908 -0.354 -1.448 0.718 0.410 0.186 RESID 30 (N): -0.032 0.047 1.232 -0.697 -1.454 0.430 RESID 31 (I): 1.741 -0.302 0.581 1.178 0.438 0.399 RESID 32 (G): -0.194 ----- -0.514 1.617 ----- -0.017 RESID 33 (L): -1.012 0.063 1.304 0.589 0.165 0.431 RESID 34 (E): 1.855 -0.169 0.156 -0.156 0.086 0.060 RESID 35 (K): -0.194 -0.129 0.870 -1.671 -1.649 0.666 RESID 36 (N): 1.360 -0.185 2.711 0.169 -0.245 0.117 RESID 37 (K): 1.914 -0.048 -0.240 0.533 -0.326 0.282 RESID 38 (M): -1.604 0.020 -0.417 -0.166 0.257 -0.272 RESID 39 (G): -0.449 ----- 0.292 0.329 ----- 0.256 RESID 40 (K): -0.574 0.347 0.323 -1.388 -0.522 -0.086 RESID 41 (A): -1.190 -0.053 0.113 1.337 0.988 -0.617 RESID 42 (R): -1.697 0.009 0.891 -0.740 -0.989 0.436 RESID 43 (E): 0.712 0.213 0.200 0.230 0.712 -0.336 RESID 44 (A): -0.506 -0.236 -1.001 0.724 0.370 0.997 RESID 45 (A): -3.454 -0.061 -1.176 0.522 -0.797 0.618 RESID 46 (E): -3.844 -0.154 0.469 0.650 -0.409 -0.123 RESID 47 (Y): -0.677 -0.425 -0.020 3.729 -0.781 0.254 RESID 48 (F): -0.248 0.328 0.132 -0.656 -0.018 0.912 RESID 49 (F): -1.375 0.212 -0.786 -0.470 1.079 0.614 RESID 50 (R): -0.504 -0.019 0.733 0.381 0.551 -0.008 RESID 51 (A): -1.151 -0.459 -2.262 0.028 -1.278 0.723 RESID 52 (A): -0.741 -0.195 -1.674 1.061 -1.458 0.521 RESID 53 (I): -1.576 0.118 0.881 0.654 1.029 0.308 RESID 54 (V): -0.110 -0.062 0.215 0.053 0.157 -0.203 RESID 55 (F): 0.448 0.376 1.001 -1.594 -0.036 1.269 RESID 56 (Y): -1.664 0.452 1.920 -1.733 -0.407 1.092 RESID 57 (K): 4.335 -0.136 0.218 0.517 -0.199 0.340 RESID 58 (E): -2.107 -0.075 -0.632 -0.821 -0.220 0.320 RESID 59 (H): 2.699 -0.077 -0.723 -0.506 -1.146 0.541 RESID 60 (D): -1.305 0.164 -0.751 -1.540 -0.457 0.558 RESID 61 (T): -0.011 -0.256 -0.323 0.382 -0.619 -0.137 RESID 62 (D): 0.022 -0.046 0.516 0.480 0.551 0.239 RESID 63 (G): 1.960 ----- -0.325 0.004 ----- 0.151 RESID 64 (L): -0.482 -0.129 -0.880 0.875 0.155 0.264 RESID 65 (R): 0.150 -0.079 0.634 0.485 -0.082 0.652 RESID 66 (R): -0.016 0.013 0.657 0.998 0.650 -0.461 RESID 67 (A): 0.946 -0.129 -1.074 1.177 -0.434 0.776 RESID 68 (A): -1.684 -0.064 0.286 0.478 -0.403 1.045 RESID 69 (K): 0.792 -0.111 0.171 0.674 -0.214 0.003 RESID 70 (S): 0.711 -0.454 -0.850 2.370 -1.715 0.271 RESID 71 (L): 0.215 0.025 -1.661 0.739 0.589 0.279 RESID 72 (K): -1.455 -0.027 0.685 -0.152 -0.246 0.232 RESID 73 (E): -0.941 -0.100 -0.503 -0.018 -0.093 0.285 RESID 74 (A): -0.456 0.132 -0.441 -0.530 -1.204 0.111 RESID 75 (I): -4.658 -0.393 -1.361 2.656 1.599 -0.391 RESID 76 (T): -8.385 -0.077 -0.818 -0.909 0.098 -0.359 RESID 77 (A): 0.415 -0.034 -0.756 -0.397 0.215 0.199 RESID 78 (I): 1.491 0.067 -0.317 0.111 1.691 0.148 RESID 79 (P): ----- 0.113 ----- 0.270 0.535 ----- RESID 83 (G): -1.380 ----- 0.234 0.800 ----- -0.490 RESID 84 (R): ----- -0.331 ----- 2.821 0.379 ----- RESID 86 (E): ----- -0.606 2.520 2.063 -1.165 0.095 RESID 87 (A): -1.070 0.146 0.151 -0.103 -0.457 0.384 RESID 88 (K): -0.725 -0.060 0.956 0.389 -0.023 0.782 RESID 89 (E): 0.662 0.016 -0.083 -0.220 -0.265 -0.901 RESID 90 (M): 1.192 -0.621 -1.163 0.679 1.314 0.305 RESID 91 (A): -2.799 -0.139 -0.540 -0.474 0.012 0.145 RESID 92 (K): 1.237 -0.112 0.009 0.922 0.478 0.021 RESID 93 (K): -0.262 -0.123 -1.702 -0.670 -0.774 -0.198 RESID 94 (A): -2.053 -0.030 -0.678 -0.252 -1.091 -0.040 RESID 95 (E): -3.422 -0.200 -0.023 0.326 0.064 0.341 RESID 96 (E): 2.207 -0.172 0.808 0.308 -0.254 -0.380 RESID 97 (W): 2.299 -0.024 -0.649 -1.308 -0.326 0.310 RESID 98 (L): -2.294 0.015 -0.244 -0.857 0.246 0.234 RESID 99 (Q): 0.735 0.051 0.125 -0.118 -0.063 -0.128 RESID 100 (A): 1.075 0.078 -0.193 -0.181 -0.625 0.278 RESID 101 (E): 0.229 0.106 -0.406 -0.612 0.304 0.093 RESID 102 (Q): -1.216 0.081 0.061 0.030 1.473 0.132 RESID 103 (N): -4.513 0.050 -0.645 -0.260 -1.109 -0.317 DATA CS_STAT_INFO N RMS: 2.262 ppm Count: 83 Average Difference: 0.321 +/- 2.253 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 102 Average Difference: 0.066 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 82 Average Difference: 0.011 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 95 Average Difference: -0.218 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 0.806 ppm Count: 90 Average Difference: 0.122 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 86 Average Difference: -0.189 +/- 0.431 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.772 -0.198 RESID 2 (D): C 176.630 176.630 175.269 1.361 RESID 2 (D): CA 55.042 55.042 54.534 0.508 RESID 2 (D): CB 40.901 40.901 41.390 -0.489 RESID 3 (E): N 121.683 121.683 120.806 0.877 RESID 3 (E): HA 4.180 4.180 4.220 -0.040 RESID 3 (E): CA 57.896 57.896 57.376 0.520 RESID 3 (E): CB 29.407 29.407 30.614 -1.207 RESID 3 (E): H 8.889 8.889 8.427 0.462 RESID 4 (N): HA 4.445 4.445 4.263 0.182 RESID 4 (N): C 176.095 176.095 177.006 -0.911 RESID 4 (N): CA 54.645 54.645 55.543 -0.898 RESID 4 (N): CB 37.806 37.806 37.512 0.294 RESID 5 (I): N 119.355 119.355 119.823 -0.468 RESID 5 (I): HA 3.877 3.877 3.679 0.198 RESID 5 (I): CA 64.081 64.081 65.442 -1.361 RESID 5 (I): CB 37.691 37.691 37.765 -0.074 RESID 5 (I): H 8.018 8.018 8.024 -0.006 RESID 6 (A): N 123.430 123.430 121.255 2.175 RESID 6 (A): HA 4.249 4.249 4.285 -0.036 RESID 6 (A): CA 54.171 54.171 54.764 -0.593 RESID 6 (A): CB 18.244 18.244 18.084 0.161 RESID 6 (A): H 8.041 8.041 8.171 -0.130 RESID 7 (K): HA 4.030 4.030 4.012 0.018 RESID 7 (K): C 178.778 178.778 178.851 -0.073 RESID 7 (K): CA 58.754 58.754 58.386 0.368 RESID 7 (K): CB 32.013 32.013 31.897 0.116 RESID 8 (F): N 120.439 120.439 117.563 2.876 RESID 8 (F): HA 4.674 4.674 4.333 0.341 RESID 8 (F): C 177.470 177.470 178.489 -1.019 RESID 8 (F): CA 59.155 59.155 59.961 -0.806 RESID 8 (F): CB 39.276 39.276 38.336 0.940 RESID 8 (F): H 7.908 7.908 7.350 0.558 RESID 9 (E): HA 4.129 4.129 4.127 0.002 RESID 9 (E): CA 59.112 59.112 58.643 0.469 RESID 9 (E): CB 29.794 29.794 29.267 0.527 RESID 11 (A): N 122.712 122.712 120.809 1.903 RESID 11 (A): HA 4.206 4.206 4.270 -0.064 RESID 11 (A): CA 54.170 54.170 53.526 0.644 RESID 11 (A): CB 18.261 18.261 19.393 -1.132 RESID 11 (A): H 7.945 7.945 7.570 0.375 RESID 12 (Y): HA 4.121 4.121 4.400 -0.279 RESID 12 (Y): CA 59.166 59.166 58.659 0.507 RESID 12 (Y): CB 38.000 38.000 39.014 -1.014 RESID 13 (K): N 120.452 120.452 126.686 -6.234 RESID 13 (K): HA 4.040 4.040 4.291 -0.251 RESID 13 (K): CA 57.813 57.813 57.645 0.168 RESID 13 (K): CB 32.327 32.327 33.005 -0.678 RESID 13 (K): H 8.017 8.017 8.496 -0.479 RESID 14 (K): HA 4.154 4.154 4.729 -0.575 RESID 14 (K): CA 57.675 57.675 56.696 0.979 RESID 14 (K): CB 32.196 32.196 35.200 -3.004 RESID 14 (K): H 8.011 8.011 8.195 -0.184 RESID 15 (A): HA 4.272 4.272 3.855 0.417 RESID 15 (A): C 179.056 179.056 177.694 1.362 RESID 15 (A): CA 53.971 53.971 54.390 -0.419 RESID 15 (A): CB 18.684 18.684 16.948 1.736 RESID 16 (E): N 120.136 120.136 118.711 1.425 RESID 16 (E): HA 4.215 4.215 4.046 0.169 RESID 16 (E): C 179.176 179.176 177.560 1.616 RESID 16 (E): CA 58.499 58.499 57.698 0.801 RESID 16 (E): CB 29.915 29.915 29.450 0.465 RESID 16 (E): H 8.599 8.599 8.185 0.414 RESID 17 (E): N 120.683 120.683 119.423 1.260 RESID 17 (E): HA 4.074 4.074 4.096 -0.022 RESID 17 (E): CA 58.104 58.104 58.020 0.084 RESID 17 (E): CB 29.718 29.718 29.678 0.040 RESID 17 (E): H 8.009 8.009 8.457 -0.448 RESID 18 (L): HA 4.330 4.330 4.550 -0.220 RESID 18 (L): CA 54.498 54.498 53.561 0.937 RESID 18 (L): CB 41.969 41.969 45.667 -3.698 RESID 18 (L): H 7.614 7.614 7.337 0.277 RESID 19 (N): HA 4.409 4.409 4.641 -0.232 RESID 19 (N): C 174.609 174.609 174.497 0.112 RESID 19 (N): CA 53.676 53.676 54.123 -0.448 RESID 19 (N): CB 37.825 37.825 38.032 -0.207 RESID 20 (Q): N 118.736 118.736 121.463 -2.727 RESID 20 (Q): HA 4.460 4.460 4.563 -0.103 RESID 20 (Q): C 176.659 176.659 175.457 1.202 RESID 20 (Q): CA 54.688 54.688 55.442 -0.754 RESID 20 (Q): CB 28.164 28.164 29.549 -1.385 RESID 20 (Q): H 8.340 8.340 7.817 0.523 RESID 21 (G): N 111.864 111.864 111.139 0.725 RESID 21 (G): CA 47.053 47.053 46.568 0.485 RESID 21 (G): H 8.455 8.455 8.885 -0.430 RESID 23 (L): HA 4.263 4.263 4.169 0.094 RESID 23 (L): C 179.620 179.620 178.311 1.309 RESID 23 (L): CA 56.394 56.394 56.144 0.251 RESID 23 (L): CB 41.551 41.551 42.483 -0.932 RESID 24 (M): N 120.657 120.657 117.188 3.469 RESID 24 (M): HA 4.077 4.077 4.424 -0.347 RESID 24 (M): CB 34.035 34.035 33.102 0.932 RESID 24 (M): H 8.219 8.219 7.540 0.679 RESID 25 (G): N 106.956 106.956 109.393 -2.437 RESID 25 (G): C 175.016 175.016 175.637 -0.621 RESID 25 (G): CA 47.771 47.771 47.286 0.485 RESID 25 (G): H 8.589 8.589 8.364 0.225 RESID 26 (R): N 119.970 119.970 120.229 -0.259 RESID 26 (R): HA 4.216 4.216 4.415 -0.199 RESID 26 (R): C 177.966 177.966 177.843 0.123 RESID 26 (R): CA 59.727 59.727 58.798 0.929 RESID 26 (R): CB 30.263 30.263 30.053 0.210 RESID 26 (R): H 8.297 8.297 8.340 -0.043 RESID 27 (A): N 121.499 121.499 123.781 -2.282 RESID 27 (A): HA 4.264 4.264 4.102 0.162 RESID 27 (A): C 179.878 179.878 179.648 0.230 RESID 27 (A): CA 55.700 55.700 55.121 0.579 RESID 27 (A): CB 18.323 18.323 18.145 0.178 RESID 27 (A): H 7.816 7.816 7.943 -0.127 RESID 28 (L): N 117.285 117.285 118.753 -1.468 RESID 28 (L): HA 4.027 4.027 3.898 0.129 RESID 28 (L): C 178.158 178.158 178.664 -0.506 RESID 28 (L): CA 58.094 58.094 57.625 0.469 RESID 28 (L): CB 42.254 42.254 41.792 0.462 RESID 28 (L): H 8.066 8.066 7.826 0.240 RESID 29 (Y): N 119.594 119.594 119.814 -0.220 RESID 29 (Y): HA 3.994 3.994 4.391 -0.397 RESID 29 (Y): C 176.382 176.382 177.794 -1.412 RESID 29 (Y): CA 62.667 62.667 61.651 1.016 RESID 29 (Y): CB 38.910 38.910 38.515 0.395 RESID 29 (Y): H 8.568 8.568 7.775 0.793 RESID 30 (N): N 116.978 116.978 117.255 -0.277 RESID 30 (N): HA 4.261 4.261 4.311 -0.050 RESID 30 (N): C 178.521 178.521 177.571 0.950 RESID 30 (N): CA 55.924 55.924 56.645 -0.721 RESID 30 (N): CB 36.463 36.463 38.385 -1.922 RESID 30 (N): H 8.290 8.290 7.980 0.310 RESID 31 (I): N 122.107 122.107 119.749 2.358 RESID 31 (I): HA 3.357 3.357 3.677 -0.320 RESID 31 (I): C 178.007 178.007 177.363 0.644 RESID 31 (I): CA 66.197 66.197 64.853 1.343 RESID 31 (I): CB 37.686 37.686 37.169 0.517 RESID 31 (I): H 8.006 8.006 7.585 0.421 RESID 32 (G): N 107.810 107.810 108.197 -0.387 RESID 32 (G): C 175.187 175.187 175.472 -0.285 RESID 32 (G): CA 48.520 48.520 46.724 1.796 RESID 32 (G): H 7.880 7.880 7.817 0.063 RESID 33 (L): N 120.587 120.587 121.790 -1.203 RESID 33 (L): HA 4.056 4.056 4.008 0.048 RESID 33 (L): C 180.635 180.635 179.371 1.264 RESID 33 (L): CA 58.151 58.151 57.622 0.529 RESID 33 (L): CB 41.677 41.677 41.508 0.169 RESID 33 (L): H 8.117 8.117 7.926 0.191 RESID 34 (E): N 120.332 120.332 119.068 1.264 RESID 34 (E): HA 3.973 3.973 4.033 -0.060 RESID 34 (E): C 179.479 179.479 179.317 0.162 RESID 34 (E): CA 58.862 58.862 59.357 -0.495 RESID 34 (E): CB 29.151 29.151 29.051 0.100 RESID 34 (E): H 7.763 7.763 7.823 -0.060 RESID 35 (K): N 118.642 118.642 118.426 0.216 RESID 35 (K): HA 3.913 3.913 3.968 -0.055 RESID 35 (K): C 179.149 179.149 178.675 0.474 RESID 35 (K): CA 57.842 57.842 59.550 -1.708 RESID 35 (K): CB 30.714 30.714 32.322 -1.608 RESID 35 (K): H 8.573 8.573 7.445 1.128 RESID 36 (N): N 119.047 119.047 117.720 1.327 RESID 36 (N): HA 4.308 4.308 4.505 -0.197 RESID 36 (N): C 179.782 179.782 177.904 1.878 RESID 36 (N): CA 55.659 55.659 55.995 -0.336 RESID 36 (N): CB 38.192 38.192 38.415 -0.223 RESID 36 (N): H 8.348 8.348 8.373 -0.025 RESID 37 (K): N 121.477 121.477 120.484 0.993 RESID 37 (K): HA 4.084 4.084 4.176 -0.092 RESID 37 (K): C 177.938 177.938 178.023 -0.085 RESID 37 (K): CA 59.290 59.290 58.862 0.428 RESID 37 (K): CB 32.209 32.209 32.448 -0.239 RESID 37 (K): H 7.956 7.956 7.838 0.118 RESID 38 (M): N 114.976 114.976 115.609 -0.633 RESID 38 (M): HA 4.519 4.519 4.467 0.052 RESID 38 (M): C 175.847 175.847 176.318 -0.471 RESID 38 (M): CA 55.264 55.264 55.549 -0.285 RESID 38 (M): CB 33.388 33.388 33.152 0.236 RESID 38 (M): H 7.394 7.394 7.540 -0.146 RESID 39 (G): N 107.575 107.575 106.769 0.806 RESID 39 (G): C 174.994 174.994 175.091 -0.097 RESID 39 (G): CA 45.751 45.751 45.304 0.447 RESID 39 (G): H 7.906 7.906 7.767 0.139 RESID 40 (K): N 122.563 122.563 122.688 -0.125 RESID 40 (K): HA 4.736 4.736 4.288 0.448 RESID 40 (K): C 175.847 175.847 175.455 0.392 RESID 40 (K): CA 53.380 53.380 55.258 -1.878 RESID 40 (K): CB 30.422 30.422 30.625 -0.203 RESID 40 (K): H 7.958 7.958 8.088 -0.130 RESID 41 (A): N 123.662 123.662 123.921 -0.259 RESID 41 (A): HA 4.135 4.135 4.234 -0.099 RESID 41 (A): C 178.736 178.736 178.643 0.093 RESID 41 (A): CA 55.729 55.729 54.684 1.045 RESID 41 (A): CB 19.966 19.966 18.975 0.991 RESID 41 (A): H 7.487 7.487 8.114 -0.627 RESID 42 (R): N 118.612 118.612 118.504 0.108 RESID 42 (R): HA 4.000 4.000 4.041 -0.041 RESID 42 (R): C 178.901 178.901 177.925 0.976 RESID 42 (R): CA 58.797 58.797 59.288 -0.490 RESID 42 (R): CB 28.874 28.874 29.520 -0.646 RESID 42 (R): H 8.864 8.864 8.719 0.145 RESID 43 (E): N 120.194 120.194 118.376 1.818 RESID 43 (E): HA 4.123 4.123 4.360 -0.237 RESID 43 (E): C 178.901 178.901 178.614 0.287 RESID 43 (E): CA 59.438 59.438 59.347 0.091 RESID 43 (E): CB 29.934 29.934 29.427 0.507 RESID 43 (E): H 8.062 8.062 8.593 -0.531 RESID 44 (A): N 121.369 121.369 121.915 -0.546 RESID 44 (A): HA 3.573 3.573 3.930 -0.357 RESID 44 (A): C 177.911 177.911 179.042 -1.131 RESID 44 (A): CA 55.762 55.762 54.914 0.848 RESID 44 (A): CB 18.548 18.548 18.195 0.353 RESID 44 (A): H 8.627 8.627 7.986 0.641 RESID 45 (A): N 117.108 117.108 120.027 -2.919 RESID 45 (A): HA 4.085 4.085 4.196 -0.111 RESID 45 (A): C 178.078 178.078 179.715 -1.637 RESID 45 (A): CA 55.576 55.576 55.211 0.365 RESID 45 (A): CB 17.440 17.440 18.392 -0.952 RESID 45 (A): H 8.310 8.310 7.859 0.451 RESID 46 (E): N 115.941 115.941 118.496 -2.555 RESID 46 (E): HA 3.919 3.919 4.062 -0.143 RESID 46 (E): C 179.341 179.341 179.061 0.280 RESID 46 (E): CA 59.757 59.757 59.464 0.293 RESID 46 (E): CB 29.137 29.137 29.323 -0.186 RESID 46 (E): H 7.451 7.451 7.710 -0.259 RESID 47 (Y): N 117.925 117.925 118.756 -0.831 RESID 47 (Y): HA 3.845 3.845 4.231 -0.386 RESID 47 (Y): C 178.544 178.544 178.328 0.216 RESID 47 (Y): CA 64.664 64.664 61.052 3.612 RESID 47 (Y): CB 37.314 37.314 38.002 -0.688 RESID 47 (Y): H 7.746 7.746 7.288 0.458 RESID 48 (F): N 118.758 118.758 118.424 0.334 RESID 48 (F): HA 4.748 4.748 4.437 0.311 RESID 48 (F): C 178.227 178.227 178.116 0.111 RESID 48 (F): CA 59.553 59.553 60.254 -0.701 RESID 48 (F): CB 38.149 38.149 38.301 -0.152 RESID 48 (F): H 9.054 9.054 8.379 0.675 RESID 49 (F): N 120.234 120.234 121.717 -1.483 RESID 49 (F): HA 4.498 4.498 4.359 0.139 RESID 49 (F): C 176.645 176.645 177.316 -0.671 RESID 49 (F): CA 61.221 61.221 60.739 0.482 RESID 49 (F): CB 40.289 40.289 39.097 1.192 RESID 49 (F): H 8.981 8.981 8.153 0.828 RESID 50 (R): N 117.925 117.925 118.725 -0.800 RESID 50 (R): HA 3.780 3.780 3.722 0.058 RESID 50 (R): C 179.369 179.369 178.618 0.751 RESID 50 (R): CA 59.829 59.829 59.450 0.379 RESID 50 (R): CB 30.523 30.523 29.916 0.607 RESID 50 (R): H 8.450 8.450 8.266 0.184 RESID 51 (A): N 120.897 120.897 121.859 -0.962 RESID 51 (A): HA 3.716 3.716 4.022 -0.306 RESID 51 (A): C 177.085 177.085 179.232 -2.147 RESID 51 (A): CA 55.098 55.098 55.006 0.092 RESID 51 (A): CB 17.266 17.266 18.497 -1.231 RESID 51 (A): H 8.697 8.697 8.119 0.578 RESID 52 (A): N 120.007 120.007 121.421 -1.414 RESID 52 (A): HA 4.069 4.069 4.415 -0.346 RESID 52 (A): C 178.067 178.067 179.927 -1.860 RESID 52 (A): CA 56.108 56.108 55.058 1.050 RESID 52 (A): CB 17.253 17.253 18.720 -1.467 RESID 52 (A): H 8.483 8.483 7.867 0.616 RESID 53 (I): N 116.864 116.864 118.653 -1.789 RESID 53 (I): HA 3.183 3.183 3.249 -0.066 RESID 53 (I): C 178.323 178.323 177.689 0.634 RESID 53 (I): CA 65.765 65.765 65.181 0.584 RESID 53 (I): CB 38.476 38.476 37.600 0.876 RESID 53 (I): H 8.033 8.033 7.991 0.042 RESID 54 (V): N 119.604 119.604 119.634 -0.030 RESID 54 (V): HA 3.491 3.491 3.581 -0.090 RESID 54 (V): C 178.200 178.200 178.030 0.170 RESID 54 (V): CA 66.376 66.376 65.905 0.471 RESID 54 (V): CB 31.408 31.408 31.480 -0.072 RESID 54 (V): H 7.126 7.126 7.096 0.030 RESID 55 (F): N 118.386 118.386 118.844 -0.458 RESID 55 (F): HA 4.536 4.536 4.474 0.062 RESID 55 (F): C 178.571 178.571 177.469 1.102 RESID 55 (F): CA 59.487 59.487 60.565 -1.078 RESID 55 (F): CB 38.157 38.157 37.994 0.163 RESID 55 (F): H 9.061 9.061 8.183 0.878 RESID 56 (Y): N 119.488 119.488 120.884 -1.396 RESID 56 (Y): HA 4.351 4.351 4.054 0.297 RESID 56 (Y): C 178.871 178.871 177.040 1.831 RESID 56 (Y): CA 59.494 59.494 60.302 -0.808 RESID 56 (Y): CB 37.803 37.803 38.296 -0.493 RESID 56 (Y): H 8.975 8.975 7.848 1.127 RESID 57 (K): N 121.083 121.083 117.557 3.526 RESID 57 (K): HA 3.463 3.463 3.501 -0.038 RESID 57 (K): C 178.103 178.103 177.545 0.558 RESID 57 (K): CA 58.845 58.845 58.462 0.383 RESID 57 (K): CB 31.725 31.725 32.136 -0.411 RESID 57 (K): H 7.753 7.753 7.625 0.128 RESID 58 (E): N 114.098 114.098 115.579 -1.481 RESID 58 (E): HA 4.157 4.157 4.187 -0.030 RESID 58 (E): C 175.655 175.655 176.490 -0.835 RESID 58 (E): CA 55.134 55.134 56.749 -1.615 RESID 58 (E): CB 29.640 29.640 30.073 -0.433 RESID 58 (E): H 7.849 7.849 7.469 0.380 RESID 59 (H): N 115.781 115.781 114.374 1.407 RESID 59 (H): HA 4.210 4.210 4.425 -0.215 RESID 59 (H): C 173.784 173.784 174.030 -0.246 RESID 59 (H): CA 56.411 56.411 57.117 -0.707 RESID 59 (H): CB 25.838 25.838 26.760 -0.922 RESID 59 (H): H 7.659 7.659 7.259 0.400 RESID 60 (D): N 118.780 118.780 120.149 -1.369 RESID 60 (D): HA 4.859 4.859 4.731 0.128 RESID 60 (D): C 175.847 175.847 177.048 -1.201 RESID 60 (D): CA 51.803 51.803 53.735 -1.932 RESID 60 (D): CB 40.131 40.131 41.007 -0.876 RESID 60 (D): H 8.660 8.660 8.186 0.474 RESID 61 (T): N 118.884 118.884 118.907 -0.023 RESID 61 (T): HA 3.763 3.763 3.970 -0.207 RESID 61 (T): C 175.886 175.886 176.212 -0.326 RESID 61 (T): CA 66.159 66.159 66.849 -0.690 RESID 61 (T): CB 68.168 68.168 68.612 -0.444 RESID 61 (T): H 7.955 7.955 8.096 -0.141 RESID 62 (D): N 121.668 121.668 122.801 -1.133 RESID 62 (D): HA 4.262 4.262 4.358 -0.096 RESID 62 (D): C 178.461 178.461 178.115 0.346 RESID 62 (D): CA 57.449 57.449 56.797 0.652 RESID 62 (D): CB 40.935 40.935 40.422 0.513 RESID 62 (D): H 8.298 8.298 8.147 0.151 RESID 63 (G): N 109.003 109.003 107.258 1.745 RESID 63 (G): C 175.517 175.517 175.479 0.038 RESID 63 (G): CA 46.059 46.059 46.008 0.051 RESID 63 (G): H 8.018 8.018 8.192 -0.174 RESID 64 (L): N 122.504 122.504 123.121 -0.617 RESID 64 (L): HA 4.082 4.082 4.160 -0.078 RESID 64 (L): C 177.333 177.333 178.260 -0.927 RESID 64 (L): CA 58.493 58.493 57.348 1.145 RESID 64 (L): CB 42.107 42.107 41.853 0.254 RESID 64 (L): H 8.073 8.073 8.097 -0.024 RESID 65 (R): N 118.626 118.626 118.981 -0.355 RESID 65 (R): HA 3.892 3.892 3.878 0.014 RESID 65 (R): C 179.045 179.045 178.302 0.743 RESID 65 (R): CA 59.855 59.855 59.739 0.116 RESID 65 (R): CB 29.935 29.935 29.917 0.018 RESID 65 (R): H 8.491 8.491 7.864 0.627 RESID 66 (R): N 119.009 119.009 119.068 -0.059 RESID 66 (R): HA 3.967 3.967 3.958 0.009 RESID 66 (R): C 178.943 178.943 178.538 0.405 RESID 66 (R): CA 59.213 59.213 59.158 0.055 RESID 66 (R): CB 29.551 29.551 29.771 -0.220 RESID 66 (R): H 7.601 7.601 7.822 -0.221 RESID 67 (A): N 122.174 122.174 120.977 1.197 RESID 67 (A): HA 4.177 4.177 4.392 -0.215 RESID 67 (A): C 178.654 178.654 179.283 -0.629 RESID 67 (A): CA 56.094 56.094 54.708 1.386 RESID 67 (A): CB 17.879 17.879 18.429 -0.550 RESID 67 (A): H 8.681 8.681 7.983 0.698 RESID 68 (A): N 119.208 119.208 121.905 -2.697 RESID 68 (A): HA 3.951 3.951 4.015 -0.064 RESID 68 (A): C 179.562 179.562 179.688 -0.126 RESID 68 (A): CA 55.565 55.565 55.062 0.503 RESID 68 (A): CB 17.841 17.841 18.400 -0.559 RESID 68 (A): H 9.060 9.060 7.991 1.069 RESID 69 (K): N 119.434 119.434 118.002 1.432 RESID 69 (K): HA 3.990 3.990 4.054 -0.064 RESID 69 (K): C 178.929 178.929 178.905 0.024 RESID 69 (K): CA 59.535 59.535 58.348 1.187 RESID 69 (K): CB 32.110 32.110 31.707 0.403 RESID 69 (K): H 7.997 7.997 8.242 -0.245 RESID 70 (S): N 116.406 116.406 115.245 1.161 RESID 70 (S): HA 3.908 3.908 4.105 -0.197 RESID 70 (S): C 175.957 175.957 176.710 -0.753 RESID 70 (S): CA 62.776 62.776 60.744 2.032 RESID 70 (S): CB 60.389 60.389 62.319 -1.930 RESID 70 (S): H 8.105 8.105 7.542 0.563 RESID 71 (L): N 123.712 123.712 123.465 0.247 RESID 71 (L): HA 4.081 4.081 4.225 -0.144 RESID 71 (L): C 176.893 176.893 178.440 -1.547 RESID 71 (L): CA 58.977 58.977 58.011 0.966 RESID 71 (L): CB 42.444 42.444 41.954 0.490 RESID 71 (L): H 8.315 8.315 7.992 0.323 RESID 72 (K): N 117.431 117.431 118.801 -1.370 RESID 72 (K): HA 3.862 3.862 3.938 -0.076 RESID 72 (K): C 179.617 179.617 179.031 0.586 RESID 72 (K): CA 59.540 59.540 59.529 0.011 RESID 72 (K): CB 31.990 31.990 32.221 -0.231 RESID 72 (K): H 7.785 7.785 7.653 0.132 RESID 73 (E): N 117.402 117.402 118.038 -0.636 RESID 73 (E): HA 4.019 4.019 4.163 -0.144 RESID 73 (E): C 178.475 178.475 178.715 -0.240 RESID 73 (E): CA 58.645 58.645 58.458 0.188 RESID 73 (E): CB 29.409 29.409 29.196 0.213 RESID 73 (E): H 7.920 7.920 8.165 -0.245 RESID 74 (A): N 122.211 122.211 122.182 0.029 RESID 74 (A): HA 4.319 4.319 4.342 -0.023 RESID 74 (A): C 178.839 178.839 179.008 -0.169 RESID 74 (A): CA 54.378 54.378 54.629 -0.251 RESID 74 (A): CB 17.530 17.530 18.832 -1.302 RESID 74 (A): H 8.010 8.010 7.668 0.342 RESID 75 (I): N 113.486 113.486 117.557 -4.071 RESID 75 (I): HA 3.415 3.415 3.860 -0.445 RESID 75 (I): C 177.333 177.333 178.869 -1.536 RESID 75 (I): CA 65.814 65.814 63.310 2.504 RESID 75 (I): CB 38.197 38.197 36.470 1.727 RESID 75 (I): H 7.405 7.405 7.724 -0.319 RESID 76 (T): N 105.977 105.977 114.146 -8.169 RESID 76 (T): HA 3.963 3.963 4.069 -0.106 RESID 76 (T): C 174.609 174.609 174.619 -0.010 RESID 76 (T): CA 63.773 63.773 64.507 -0.734 RESID 76 (T): CB 68.757 68.757 68.630 0.127 RESID 76 (T): H 7.217 7.217 7.629 -0.412 RESID 77 (A): N 122.534 122.534 121.825 0.709 RESID 77 (A): HA 4.417 4.417 4.477 -0.060 RESID 77 (A): C 177.085 177.085 177.609 -0.524 RESID 77 (A): CA 51.628 51.628 51.121 0.507 RESID 77 (A): CB 19.781 19.781 19.134 0.647 RESID 77 (A): H 7.486 7.486 7.091 0.395 RESID 78 (I): N 123.223 123.223 123.034 0.189 RESID 78 (I): HA 4.212 4.212 4.160 0.052 RESID 78 (I): C 174.939 174.939 174.298 0.641 RESID 78 (I): CA 59.798 59.798 59.408 0.390 RESID 78 (I): CB 39.616 39.616 38.397 1.219 RESID 78 (I): H 7.428 7.428 7.214 0.214 RESID 79 (P): HA 4.438 4.438 4.332 0.106 RESID 79 (P): CA 64.085 64.085 63.345 0.740 RESID 79 (P): CB 32.309 32.309 31.628 0.680 RESID 83 (G): N 105.726 105.726 107.944 -2.218 RESID 83 (G): C 175.765 175.765 175.098 0.667 RESID 83 (G): CA 46.491 46.491 46.038 0.453 RESID 83 (G): H 7.613 7.613 8.443 -0.830 RESID 84 (R): HA 3.884 3.884 3.920 -0.036 RESID 84 (R): CA 60.321 60.321 58.160 2.161 RESID 84 (R): CB 30.827 30.827 28.020 2.807 RESID 86 (E): HA 3.984 3.984 4.107 -0.123 RESID 86 (E): C 179.163 179.163 178.675 0.488 RESID 86 (E): CA 59.196 59.196 58.858 0.338 RESID 86 (E): CB 28.928 28.928 28.698 0.230 RESID 86 (E): H 7.965 7.965 7.811 0.154 RESID 87 (A): N 122.092 122.092 122.052 0.040 RESID 87 (A): HA 4.199 4.199 4.015 0.184 RESID 87 (A): C 178.980 178.980 179.488 -0.508 RESID 87 (A): CA 54.669 54.669 54.440 0.230 RESID 87 (A): CB 18.413 18.413 18.039 0.374 RESID 87 (A): H 8.108 8.108 8.086 0.022 RESID 88 (K): N 118.808 118.808 119.054 -0.246 RESID 88 (K): HA 3.893 3.893 4.036 -0.143 RESID 88 (K): C 179.341 179.341 178.106 1.235 RESID 88 (K): CA 60.003 60.003 58.977 1.026 RESID 88 (K): CB 32.226 32.226 32.059 0.167 RESID 88 (K): H 8.501 8.501 8.104 0.397 RESID 89 (E): N 119.454 119.454 119.909 -0.455 RESID 89 (E): HA 3.995 3.995 3.887 0.108 RESID 89 (E): C 179.017 179.017 178.704 0.313 RESID 89 (E): CA 58.943 58.943 59.434 -0.491 RESID 89 (E): CB 28.832 28.832 29.236 -0.404 RESID 89 (E): H 7.544 7.544 7.648 -0.104 RESID 90 (M): N 119.262 119.262 117.114 2.148 RESID 90 (M): HA 3.284 3.284 3.363 -0.079 RESID 90 (M): C 177.003 177.003 178.123 -1.120 RESID 90 (M): CA 59.168 59.168 58.377 0.791 RESID 90 (M): CB 33.468 33.468 31.828 1.640 RESID 90 (M): H 7.600 7.600 7.216 0.384 RESID 91 (A): N 120.041 120.041 122.695 -2.654 RESID 91 (A): HA 3.868 3.868 3.982 -0.114 RESID 91 (A): C 179.039 179.039 179.324 -0.285 RESID 91 (A): CA 55.030 55.030 55.165 -0.135 RESID 91 (A): CB 18.084 18.084 18.151 -0.067 RESID 91 (A): H 8.212 8.212 7.468 0.744 RESID 92 (K): N 118.442 118.442 117.934 0.508 RESID 92 (K): HA 3.922 3.922 3.821 0.101 RESID 92 (K): C 178.874 178.874 179.011 -0.137 RESID 92 (K): CA 59.121 59.121 59.484 -0.363 RESID 92 (K): CB 32.243 32.243 32.011 0.232 RESID 92 (K): H 7.819 7.819 8.156 -0.337 RESID 93 (K): N 119.228 119.228 118.852 0.376 RESID 93 (K): HA 3.577 3.577 3.561 0.016 RESID 93 (K): C 176.618 176.618 178.109 -1.491 RESID 93 (K): CA 58.126 58.126 58.571 -0.445 RESID 93 (K): CB 31.145 31.145 31.600 -0.455 RESID 93 (K): H 7.449 7.449 7.601 -0.152 RESID 94 (A): N 117.825 117.825 120.841 -3.016 RESID 94 (A): HA 3.781 3.781 3.940 -0.159 RESID 94 (A): C 178.736 178.736 179.734 -0.998 RESID 94 (A): CA 54.878 54.878 55.134 -0.256 RESID 94 (A): CB 17.243 17.243 18.356 -1.113 RESID 94 (A): H 7.698 7.698 7.616 0.082 RESID 95 (E): N 115.361 115.361 118.070 -2.709 RESID 95 (E): HA 3.909 3.909 4.051 -0.142 RESID 95 (E): C 178.984 178.984 179.143 -0.159 RESID 95 (E): CA 59.380 59.380 59.198 0.182 RESID 95 (E): CB 29.476 29.476 29.223 0.253 RESID 95 (E): H 7.907 7.907 7.840 0.067 RESID 96 (E): N 121.608 121.608 120.712 0.896 RESID 96 (E): HA 3.949 3.949 4.360 -0.411 RESID 96 (E): C 180.249 180.249 179.371 0.878 RESID 96 (E): CA 59.197 59.197 58.891 0.306 RESID 96 (E): CB 28.880 28.880 29.232 -0.352 RESID 96 (E): H 7.815 7.815 8.137 -0.322 RESID 97 (W): N 122.511 122.511 119.393 3.118 RESID 97 (W): HA 4.398 4.398 4.295 0.103 RESID 97 (W): C 178.007 178.007 178.804 -0.797 RESID 97 (W): CA 57.736 57.736 58.971 -1.235 RESID 97 (W): CB 27.978 27.978 27.979 -0.001 RESID 97 (W): H 8.069 8.069 8.062 0.007 RESID 98 (L): N 119.235 119.235 120.948 -1.713 RESID 98 (L): HA 4.083 4.083 3.995 0.088 RESID 98 (L): C 178.599 178.599 178.953 -0.354 RESID 98 (L): CA 57.654 57.654 58.313 -0.659 RESID 98 (L): CB 41.965 41.965 41.665 0.300 RESID 98 (L): H 8.077 8.077 7.742 0.335 RESID 99 (Q): N 117.609 117.609 117.201 0.408 RESID 99 (Q): HA 4.116 4.116 3.960 0.156 RESID 99 (Q): C 177.636 177.636 177.429 0.207 RESID 99 (Q): CA 57.720 57.720 58.705 -0.985 RESID 99 (Q): CB 28.246 28.246 28.632 -0.386 RESID 99 (Q): H 8.077 8.077 8.170 -0.093 RESID 100 (A): N 122.106 122.106 119.789 2.317 RESID 100 (A): HA 4.305 4.305 4.226 0.079 RESID 100 (A): C 179.424 179.424 179.165 0.259 RESID 100 (A): CA 54.053 54.053 54.296 -0.243 RESID 100 (A): CB 18.553 18.553 19.208 -0.655 RESID 100 (A): H 7.944 7.944 7.470 0.474 RESID 101 (E): N 117.817 117.817 116.446 1.371 RESID 101 (E): HA 4.356 4.356 4.317 0.039 RESID 101 (E): C 177.415 177.415 177.473 -0.058 RESID 101 (E): CA 57.013 57.013 57.328 -0.315 RESID 101 (E): CB 30.399 30.399 29.979 0.420 RESID 101 (E): H 8.162 8.162 7.972 0.190 RESID 102 (Q): N 118.194 118.194 119.413 -1.219 RESID 102 (Q): HA 4.334 4.334 4.355 -0.021 RESID 102 (Q): C 175.755 175.755 175.569 0.186 RESID 102 (Q): CA 56.327 56.327 54.494 1.833 RESID 102 (Q): CB 29.294 29.294 26.756 2.538 RESID 102 (Q): H 8.094 8.094 7.541 0.553 RESID 103 (N): N 119.032 119.032 123.825 -4.793 RESID 103 (N): HA 4.790 4.790 4.521 0.269 RESID 103 (N): C 173.949 173.949 174.962 -1.013 RESID 103 (N): CA 53.029 53.029 53.708 -0.679 RESID 103 (N): CB 39.050 39.050 38.746 0.304 RESID 103 (N): H 8.149 8.149 8.328 -0.179 N HA C CA CB H RESID 3 (E): 0.877 -0.040 ----- 0.520 -1.207 0.462 RESID 4 (N): ----- 0.182 -0.911 -0.898 0.294 ----- RESID 5 (I): -0.468 0.198 ----- -1.361 -0.074 -0.006 RESID 6 (A): 2.175 -0.036 ----- -0.593 0.161 -0.130 RESID 7 (K): ----- 0.018 -0.073 0.368 0.116 ----- RESID 8 (F): 2.876 0.341 -1.019 -0.806 0.940 0.558 RESID 9 (E): ----- 0.002 ----- 0.469 0.527 ----- RESID 11 (A): 1.903 -0.064 ----- 0.644 -1.132 0.375 RESID 12 (Y): ----- -0.279 ----- 0.507 -1.014 ----- RESID 13 (K): -6.234 -0.251 ----- 0.168 -0.678 -0.479 RESID 14 (K): ----- -0.575 ----- 0.979 -3.004 -0.184 RESID 15 (A): ----- 0.417 1.362 -0.419 1.736 ----- RESID 16 (E): 1.425 0.169 1.616 0.801 0.465 0.414 RESID 17 (E): 1.260 -0.022 ----- 0.084 0.040 -0.448 RESID 18 (L): ----- -0.220 ----- 0.937 -3.698 0.277 RESID 19 (N): ----- -0.232 0.112 -0.448 -0.207 ----- RESID 20 (Q): -2.727 -0.103 1.202 -0.754 -1.385 0.523 RESID 21 (G): 0.725 ----- ----- 0.485 ----- -0.430 RESID 23 (L): ----- 0.094 1.309 0.251 -0.932 ----- RESID 24 (M): 3.469 -0.347 ----- ----- 0.932 0.679 RESID 25 (G): -2.437 ----- -0.621 0.485 ----- 0.225 RESID 26 (R): -0.259 -0.199 0.123 0.929 0.210 -0.043 RESID 27 (A): -2.282 0.162 0.230 0.579 0.178 -0.127 RESID 28 (L): -1.468 0.129 -0.506 0.469 0.462 0.240 RESID 29 (Y): -0.220 -0.397 -1.412 1.016 0.395 0.793 RESID 30 (N): -0.277 -0.050 0.950 -0.721 -1.922 0.310 RESID 31 (I): 2.358 -0.320 0.644 1.343 0.517 0.421 RESID 32 (G): -0.387 ----- -0.285 1.796 ----- 0.063 RESID 33 (L): -1.203 0.048 1.264 0.529 0.169 0.191 RESID 34 (E): 1.264 -0.060 0.162 -0.495 0.100 -0.060 RESID 35 (K): 0.216 -0.055 0.474 -1.708 -1.608 1.128 RESID 36 (N): 1.327 -0.197 1.878 -0.336 -0.223 -0.025 RESID 37 (K): 0.993 -0.092 -0.085 0.428 -0.239 0.118 RESID 38 (M): -0.633 0.052 -0.471 -0.285 0.236 -0.146 RESID 39 (G): 0.806 ----- -0.097 0.447 ----- 0.139 RESID 40 (K): -0.125 0.448 0.392 -1.878 -0.203 -0.130 RESID 41 (A): -0.259 -0.099 0.093 1.045 0.991 -0.627 RESID 42 (R): 0.108 -0.041 0.976 -0.490 -0.646 0.145 RESID 43 (E): 1.818 -0.237 0.287 0.091 0.507 -0.531 RESID 44 (A): -0.546 -0.357 -1.131 0.848 0.353 0.641 RESID 45 (A): -2.919 -0.111 -1.637 0.365 -0.952 0.451 RESID 46 (E): -2.555 -0.143 0.280 0.293 -0.186 -0.259 RESID 47 (Y): -0.831 -0.386 0.216 3.612 -0.688 0.458 RESID 48 (F): 0.334 0.311 0.111 -0.701 -0.152 0.675 RESID 49 (F): -1.483 0.139 -0.671 0.482 1.192 0.828 RESID 50 (R): -0.800 0.058 0.751 0.379 0.607 0.184 RESID 51 (A): -0.962 -0.306 -2.147 0.092 -1.231 0.578 RESID 52 (A): -1.414 -0.346 -1.860 1.050 -1.467 0.616 RESID 53 (I): -1.789 -0.066 0.634 0.584 0.876 0.042 RESID 54 (V): -0.030 -0.090 0.170 0.471 -0.072 0.030 RESID 55 (F): -0.458 0.062 1.102 -1.078 0.163 0.878 RESID 56 (Y): -1.396 0.297 1.831 -0.808 -0.493 1.127 RESID 57 (K): 3.526 -0.038 0.558 0.383 -0.411 0.128 RESID 58 (E): -1.481 -0.030 -0.835 -1.615 -0.433 0.380 RESID 59 (H): 1.407 -0.215 -0.246 -0.707 -0.922 0.400 RESID 60 (D): -1.369 0.128 -1.201 -1.932 -0.876 0.474 RESID 61 (T): -0.023 -0.207 -0.326 -0.690 -0.444 -0.141 RESID 62 (D): -1.133 -0.096 0.346 0.652 0.513 0.151 RESID 63 (G): 1.745 ----- 0.038 0.051 ----- -0.174 RESID 64 (L): -0.617 -0.078 -0.927 1.145 0.254 -0.024 RESID 65 (R): -0.355 0.014 0.743 0.116 0.018 0.627 RESID 66 (R): -0.059 0.009 0.405 0.055 -0.220 -0.221 RESID 67 (A): 1.197 -0.215 -0.629 1.386 -0.550 0.698 RESID 68 (A): -2.697 -0.064 -0.126 0.503 -0.559 1.069 RESID 69 (K): 1.432 -0.064 0.024 1.187 0.403 -0.245 RESID 70 (S): 1.161 -0.197 -0.753 2.032 -1.930 0.563 RESID 71 (L): 0.247 -0.144 -1.547 0.966 0.490 0.323 RESID 72 (K): -1.370 -0.076 0.586 0.011 -0.231 0.132 RESID 73 (E): -0.636 -0.144 -0.240 0.188 0.213 -0.245 RESID 74 (A): 0.029 -0.023 -0.169 -0.251 -1.302 0.342 RESID 75 (I): -4.071 -0.445 -1.536 2.504 1.727 -0.319 RESID 76 (T): -8.169 -0.106 -0.010 -0.734 0.127 -0.412 RESID 77 (A): 0.709 -0.060 -0.524 0.507 0.647 0.395 RESID 78 (I): 0.189 0.052 0.641 0.390 1.219 0.214 RESID 79 (P): ----- 0.106 ----- 0.740 0.680 ----- RESID 83 (G): -2.218 ----- 0.667 0.453 ----- -0.830 RESID 84 (R): ----- -0.036 ----- 2.161 2.807 ----- RESID 86 (E): ----- -0.123 0.488 0.338 0.230 0.154 RESID 87 (A): 0.040 0.184 -0.508 0.230 0.374 0.022 RESID 88 (K): -0.246 -0.143 1.235 1.026 0.167 0.397 RESID 89 (E): -0.455 0.108 0.313 -0.491 -0.404 -0.104 RESID 90 (M): 2.148 -0.079 -1.120 0.791 1.640 0.384 RESID 91 (A): -2.654 -0.114 -0.285 -0.135 -0.067 0.744 RESID 92 (K): 0.508 0.101 -0.137 -0.363 0.232 -0.337 RESID 93 (K): 0.376 0.016 -1.491 -0.445 -0.455 -0.152 RESID 94 (A): -3.016 -0.159 -0.998 -0.256 -1.113 0.082 RESID 95 (E): -2.709 -0.142 -0.159 0.182 0.253 0.067 RESID 96 (E): 0.896 -0.411 0.878 0.306 -0.352 -0.322 RESID 97 (W): 3.118 0.103 -0.797 -1.235 -0.001 0.007 RESID 98 (L): -1.713 0.088 -0.354 -0.659 0.300 0.335 RESID 99 (Q): 0.408 0.156 0.207 -0.985 -0.386 -0.093 RESID 100 (A): 2.317 0.079 0.259 -0.243 -0.655 0.474 RESID 101 (E): 1.371 0.039 -0.058 -0.315 0.420 0.190 RESID 102 (Q): -1.219 -0.021 0.186 1.833 2.538 0.553 RESID 103 (N): -4.793 0.269 -1.013 -0.679 0.304 -0.179 DATA CS_STAT_INFO N RMS: 2.016 ppm Count: 83 Average Difference: 0.342 +/- 1.999 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 102 Average Difference: 0.066 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 82 Average Difference: 0.022 +/- 0.871 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 95 Average Difference: -0.197 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 90 Average Difference: 0.083 +/- 0.984 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 86 Average Difference: -0.180 +/- 0.404 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.641 -0.067 RESID 2 (D): C 176.630 176.630 177.034 -0.404 RESID 2 (D): CA 55.042 55.042 54.217 0.825 RESID 2 (D): CB 40.901 40.901 41.709 -0.808 RESID 3 (E): N 121.683 121.683 119.789 1.894 RESID 3 (E): HA 4.180 4.180 4.106 0.074 RESID 3 (E): CA 57.896 57.896 59.403 -1.507 RESID 3 (E): CB 29.407 29.407 29.073 0.334 RESID 3 (E): H 8.889 8.889 8.784 0.105 RESID 4 (N): HA 4.445 4.445 4.487 -0.042 RESID 4 (N): C 176.095 176.095 176.797 -0.702 RESID 4 (N): CA 54.645 54.645 55.223 -0.578 RESID 4 (N): CB 37.806 37.806 38.304 -0.498 RESID 5 (I): N 119.355 119.355 120.392 -1.037 RESID 5 (I): HA 3.877 3.877 4.217 -0.340 RESID 5 (I): CA 64.081 64.081 64.193 -0.112 RESID 5 (I): CB 37.691 37.691 37.830 -0.139 RESID 5 (I): H 8.018 8.018 7.683 0.335 RESID 6 (A): N 123.430 123.430 121.771 1.659 RESID 6 (A): HA 4.249 4.249 4.264 -0.015 RESID 6 (A): CA 54.171 54.171 54.876 -0.704 RESID 6 (A): CB 18.244 18.244 18.375 -0.132 RESID 6 (A): H 8.041 8.041 8.046 -0.005 RESID 7 (K): HA 4.030 4.030 3.975 0.055 RESID 7 (K): C 178.778 178.778 179.255 -0.477 RESID 7 (K): CA 58.754 58.754 58.731 0.023 RESID 7 (K): CB 32.013 32.013 31.894 0.119 RESID 8 (F): N 120.439 120.439 117.614 2.825 RESID 8 (F): HA 4.674 4.674 4.351 0.323 RESID 8 (F): C 177.470 177.470 177.883 -0.413 RESID 8 (F): CA 59.155 59.155 59.806 -0.651 RESID 8 (F): CB 39.276 39.276 38.263 1.013 RESID 8 (F): H 7.908 7.908 7.570 0.338 RESID 9 (E): HA 4.129 4.129 4.157 -0.028 RESID 9 (E): CA 59.112 59.112 58.861 0.251 RESID 9 (E): CB 29.794 29.794 28.965 0.829 RESID 11 (A): N 122.712 122.712 119.367 3.345 RESID 11 (A): HA 4.206 4.206 4.193 0.013 RESID 11 (A): CA 54.170 54.170 53.356 0.814 RESID 11 (A): CB 18.261 18.261 19.106 -0.845 RESID 11 (A): H 7.945 7.945 7.447 0.498 RESID 12 (Y): HA 4.121 4.121 4.371 -0.250 RESID 12 (Y): CA 59.166 59.166 58.499 0.667 RESID 12 (Y): CB 38.000 38.000 38.783 -0.783 RESID 13 (K): N 120.452 120.452 126.054 -5.602 RESID 13 (K): HA 4.040 4.040 4.558 -0.518 RESID 13 (K): CA 57.813 57.813 54.357 3.456 RESID 13 (K): CB 32.327 32.327 33.661 -1.334 RESID 13 (K): H 8.017 8.017 7.953 0.064 RESID 14 (K): HA 4.154 4.154 4.029 0.125 RESID 14 (K): CA 57.675 57.675 59.143 -1.468 RESID 14 (K): CB 32.196 32.196 32.377 -0.181 RESID 14 (K): H 8.011 8.011 8.845 -0.834 RESID 15 (A): HA 4.272 4.272 4.151 0.121 RESID 15 (A): C 179.056 179.056 178.299 0.757 RESID 15 (A): CA 53.971 53.971 54.146 -0.175 RESID 15 (A): CB 18.684 18.684 16.375 2.309 RESID 16 (E): N 120.136 120.136 121.300 -1.164 RESID 16 (E): HA 4.215 4.215 4.089 0.126 RESID 16 (E): C 179.176 179.176 175.733 3.443 RESID 16 (E): CA 58.499 58.499 58.189 0.310 RESID 16 (E): CB 29.915 29.915 30.245 -0.330 RESID 16 (E): H 8.599 8.599 8.202 0.397 RESID 17 (E): N 120.683 120.683 115.276 5.407 RESID 17 (E): HA 4.074 4.074 4.507 -0.433 RESID 17 (E): CA 58.104 58.104 55.923 2.181 RESID 17 (E): CB 29.718 29.718 29.353 0.365 RESID 17 (E): H 8.009 8.009 7.946 0.063 RESID 18 (L): HA 4.330 4.330 4.433 -0.103 RESID 18 (L): CA 54.498 54.498 55.282 -0.784 RESID 18 (L): CB 41.969 41.969 43.126 -1.157 RESID 18 (L): H 7.614 7.614 8.533 -0.919 RESID 19 (N): HA 4.409 4.409 4.419 -0.010 RESID 19 (N): C 174.609 174.609 174.248 0.361 RESID 19 (N): CA 53.676 53.676 54.442 -0.766 RESID 19 (N): CB 37.825 37.825 37.329 0.496 RESID 20 (Q): N 118.736 118.736 117.834 0.902 RESID 20 (Q): HA 4.460 4.460 4.556 -0.096 RESID 20 (Q): C 176.659 176.659 174.829 1.830 RESID 20 (Q): CA 54.688 54.688 54.954 -0.266 RESID 20 (Q): CB 28.164 28.164 30.804 -2.640 RESID 20 (Q): H 8.340 8.340 7.999 0.341 RESID 21 (G): N 111.864 111.864 109.070 2.794 RESID 21 (G): CA 47.053 47.053 43.399 3.654 RESID 21 (G): H 8.455 8.455 8.165 0.290 RESID 23 (L): HA 4.263 4.263 4.007 0.256 RESID 23 (L): C 179.620 179.620 177.989 1.631 RESID 23 (L): CA 56.394 56.394 56.860 -0.466 RESID 23 (L): CB 41.551 41.551 42.044 -0.493 RESID 24 (M): N 120.657 120.657 116.050 4.607 RESID 24 (M): HA 4.077 4.077 4.219 -0.142 RESID 24 (M): CB 34.035 34.035 32.514 1.521 RESID 24 (M): H 8.219 8.219 7.346 0.873 RESID 25 (G): N 106.956 106.956 107.293 -0.337 RESID 25 (G): C 175.016 175.016 175.527 -0.511 RESID 25 (G): CA 47.771 47.771 45.916 1.855 RESID 25 (G): H 8.589 8.589 8.633 -0.044 RESID 26 (R): N 119.970 119.970 123.609 -3.639 RESID 26 (R): HA 4.216 4.216 4.392 -0.176 RESID 26 (R): C 177.966 177.966 177.730 0.236 RESID 26 (R): CA 59.727 59.727 59.670 0.057 RESID 26 (R): CB 30.263 30.263 30.406 -0.143 RESID 26 (R): H 8.297 8.297 7.693 0.604 RESID 27 (A): N 121.499 121.499 122.306 -0.807 RESID 27 (A): HA 4.264 4.264 4.226 0.038 RESID 27 (A): C 179.878 179.878 179.683 0.195 RESID 27 (A): CA 55.700 55.700 55.154 0.546 RESID 27 (A): CB 18.323 18.323 18.074 0.249 RESID 27 (A): H 7.816 7.816 8.521 -0.705 RESID 28 (L): N 117.285 117.285 118.673 -1.388 RESID 28 (L): HA 4.027 4.027 4.024 0.003 RESID 28 (L): C 178.158 178.158 179.272 -1.114 RESID 28 (L): CA 58.094 58.094 57.479 0.615 RESID 28 (L): CB 42.254 42.254 41.398 0.856 RESID 28 (L): H 8.066 8.066 8.226 -0.160 RESID 29 (Y): N 119.594 119.594 120.859 -1.265 RESID 29 (Y): HA 3.994 3.994 4.452 -0.458 RESID 29 (Y): C 176.382 176.382 177.697 -1.315 RESID 29 (Y): CA 62.667 62.667 62.200 0.467 RESID 29 (Y): CB 38.910 38.910 38.724 0.186 RESID 29 (Y): H 8.568 8.568 8.245 0.323 RESID 30 (N): N 116.978 116.978 117.617 -0.639 RESID 30 (N): HA 4.261 4.261 4.234 0.027 RESID 30 (N): C 178.521 178.521 177.813 0.708 RESID 30 (N): CA 55.924 55.924 56.540 -0.616 RESID 30 (N): CB 36.463 36.463 38.767 -2.304 RESID 30 (N): H 8.290 8.290 8.078 0.212 RESID 31 (I): N 122.107 122.107 119.489 2.618 RESID 31 (I): HA 3.357 3.357 3.785 -0.428 RESID 31 (I): C 178.007 178.007 177.776 0.231 RESID 31 (I): CA 66.197 66.197 64.898 1.299 RESID 31 (I): CB 37.686 37.686 37.746 -0.060 RESID 31 (I): H 8.006 8.006 8.463 -0.457 RESID 32 (G): N 107.810 107.810 108.685 -0.875 RESID 32 (G): C 175.187 175.187 175.647 -0.460 RESID 32 (G): CA 48.520 48.520 46.832 1.688 RESID 32 (G): H 7.880 7.880 7.985 -0.105 RESID 33 (L): N 120.587 120.587 120.504 0.083 RESID 33 (L): HA 4.056 4.056 4.106 -0.050 RESID 33 (L): C 180.635 180.635 178.664 1.971 RESID 33 (L): CA 58.151 58.151 58.054 0.097 RESID 33 (L): CB 41.677 41.677 41.397 0.280 RESID 33 (L): H 8.117 8.117 7.751 0.366 RESID 34 (E): N 120.332 120.332 118.464 1.868 RESID 34 (E): HA 3.973 3.973 4.048 -0.075 RESID 34 (E): C 179.479 179.479 179.266 0.213 RESID 34 (E): CA 58.862 58.862 59.247 -0.385 RESID 34 (E): CB 29.151 29.151 28.705 0.446 RESID 34 (E): H 7.763 7.763 7.682 0.081 RESID 35 (K): N 118.642 118.642 119.467 -0.825 RESID 35 (K): HA 3.913 3.913 3.955 -0.042 RESID 35 (K): C 179.149 179.149 178.901 0.248 RESID 35 (K): CA 57.842 57.842 58.634 -0.792 RESID 35 (K): CB 30.714 30.714 31.898 -1.184 RESID 35 (K): H 8.573 8.573 7.691 0.882 RESID 36 (N): N 119.047 119.047 117.398 1.649 RESID 36 (N): HA 4.308 4.308 4.418 -0.110 RESID 36 (N): C 179.782 179.782 177.049 2.733 RESID 36 (N): CA 55.659 55.659 55.714 -0.055 RESID 36 (N): CB 38.192 38.192 38.503 -0.311 RESID 36 (N): H 8.348 8.348 8.035 0.313 RESID 37 (K): N 121.477 121.477 119.257 2.220 RESID 37 (K): HA 4.084 4.084 4.085 -0.001 RESID 37 (K): C 177.938 177.938 178.361 -0.423 RESID 37 (K): CA 59.290 59.290 58.890 0.400 RESID 37 (K): CB 32.209 32.209 32.389 -0.180 RESID 37 (K): H 7.956 7.956 7.891 0.065 RESID 38 (M): N 114.976 114.976 114.422 0.554 RESID 38 (M): HA 4.519 4.519 4.421 0.098 RESID 38 (M): C 175.847 175.847 176.552 -0.705 RESID 38 (M): CA 55.264 55.264 55.849 -0.585 RESID 38 (M): CB 33.388 33.388 33.663 -0.274 RESID 38 (M): H 7.394 7.394 7.549 -0.155 RESID 39 (G): N 107.575 107.575 105.195 2.380 RESID 39 (G): C 174.994 174.994 175.341 -0.347 RESID 39 (G): CA 45.751 45.751 44.925 0.826 RESID 39 (G): H 7.906 7.906 7.619 0.287 RESID 40 (K): N 122.563 122.563 121.478 1.085 RESID 40 (K): HA 4.736 4.736 4.389 0.347 RESID 40 (K): C 175.847 175.847 175.546 0.301 RESID 40 (K): CA 53.380 53.380 54.306 -0.926 RESID 40 (K): CB 30.422 30.422 29.648 0.774 RESID 40 (K): H 7.958 7.958 8.157 -0.199 RESID 41 (A): N 123.662 123.662 123.146 0.516 RESID 41 (A): HA 4.135 4.135 4.151 -0.016 RESID 41 (A): C 178.736 178.736 179.091 -0.355 RESID 41 (A): CA 55.729 55.729 54.977 0.752 RESID 41 (A): CB 19.966 19.966 18.892 1.074 RESID 41 (A): H 7.487 7.487 7.758 -0.271 RESID 42 (R): N 118.612 118.612 118.820 -0.208 RESID 42 (R): HA 4.000 4.000 4.045 -0.045 RESID 42 (R): C 178.901 178.901 177.996 0.905 RESID 42 (R): CA 58.797 58.797 58.888 -0.091 RESID 42 (R): CB 28.874 28.874 29.220 -0.346 RESID 42 (R): H 8.864 8.864 8.664 0.200 RESID 43 (E): N 120.194 120.194 118.120 2.074 RESID 43 (E): HA 4.123 4.123 4.065 0.058 RESID 43 (E): C 178.901 178.901 178.545 0.356 RESID 43 (E): CA 59.438 59.438 59.347 0.091 RESID 43 (E): CB 29.934 29.934 29.121 0.813 RESID 43 (E): H 8.062 8.062 8.691 -0.629 RESID 44 (A): N 121.369 121.369 122.247 -0.878 RESID 44 (A): HA 3.573 3.573 3.559 0.014 RESID 44 (A): C 177.911 177.911 178.823 -0.912 RESID 44 (A): CA 55.762 55.762 54.835 0.927 RESID 44 (A): CB 18.548 18.548 18.204 0.344 RESID 44 (A): H 8.627 8.627 7.999 0.628 RESID 45 (A): N 117.108 117.108 120.827 -3.719 RESID 45 (A): HA 4.085 4.085 4.191 -0.106 RESID 45 (A): C 178.078 178.078 179.758 -1.680 RESID 45 (A): CA 55.576 55.576 55.097 0.479 RESID 45 (A): CB 17.440 17.440 18.274 -0.834 RESID 45 (A): H 8.310 8.310 7.822 0.488 RESID 46 (E): N 115.941 115.941 119.183 -3.242 RESID 46 (E): HA 3.919 3.919 4.177 -0.258 RESID 46 (E): C 179.341 179.341 179.331 0.010 RESID 46 (E): CA 59.757 59.757 59.608 0.150 RESID 46 (E): CB 29.137 29.137 29.391 -0.254 RESID 46 (E): H 7.451 7.451 7.822 -0.371 RESID 47 (Y): N 117.925 117.925 119.495 -1.570 RESID 47 (Y): HA 3.845 3.845 4.147 -0.302 RESID 47 (Y): C 178.544 178.544 178.582 -0.038 RESID 47 (Y): CA 64.664 64.664 60.683 3.981 RESID 47 (Y): CB 37.314 37.314 37.784 -0.470 RESID 47 (Y): H 7.746 7.746 7.692 0.054 RESID 48 (F): N 118.758 118.758 117.499 1.259 RESID 48 (F): HA 4.748 4.748 4.422 0.326 RESID 48 (F): C 178.227 178.227 178.407 -0.180 RESID 48 (F): CA 59.553 59.553 60.614 -1.061 RESID 48 (F): CB 38.149 38.149 38.305 -0.156 RESID 48 (F): H 9.054 9.054 8.208 0.846 RESID 49 (F): N 120.234 120.234 122.049 -1.815 RESID 49 (F): HA 4.498 4.498 4.378 0.120 RESID 49 (F): C 176.645 176.645 177.217 -0.572 RESID 49 (F): CA 61.221 61.221 61.489 -0.268 RESID 49 (F): CB 40.289 40.289 39.295 0.994 RESID 49 (F): H 8.981 8.981 8.169 0.812 RESID 50 (R): N 117.925 117.925 118.620 -0.695 RESID 50 (R): HA 3.780 3.780 3.817 -0.037 RESID 50 (R): C 179.369 179.369 178.662 0.707 RESID 50 (R): CA 59.829 59.829 59.212 0.617 RESID 50 (R): CB 30.523 30.523 29.851 0.672 RESID 50 (R): H 8.450 8.450 8.375 0.075 RESID 51 (A): N 120.897 120.897 122.193 -1.296 RESID 51 (A): HA 3.716 3.716 3.977 -0.261 RESID 51 (A): C 177.085 177.085 178.917 -1.832 RESID 51 (A): CA 55.098 55.098 54.976 0.122 RESID 51 (A): CB 17.266 17.266 18.460 -1.194 RESID 51 (A): H 8.697 8.697 8.155 0.542 RESID 52 (A): N 120.007 120.007 120.865 -0.858 RESID 52 (A): HA 4.069 4.069 4.368 -0.299 RESID 52 (A): C 178.067 178.067 179.721 -1.654 RESID 52 (A): CA 56.108 56.108 55.008 1.100 RESID 52 (A): CB 17.253 17.253 18.745 -1.492 RESID 52 (A): H 8.483 8.483 7.864 0.619 RESID 53 (I): N 116.864 116.864 118.795 -1.931 RESID 53 (I): HA 3.183 3.183 3.078 0.105 RESID 53 (I): C 178.323 178.323 177.598 0.725 RESID 53 (I): CA 65.765 65.765 65.040 0.725 RESID 53 (I): CB 38.476 38.476 37.521 0.955 RESID 53 (I): H 8.033 8.033 7.819 0.214 RESID 54 (V): N 119.604 119.604 119.695 -0.091 RESID 54 (V): HA 3.491 3.491 3.508 -0.017 RESID 54 (V): C 178.200 178.200 177.960 0.240 RESID 54 (V): CA 66.376 66.376 66.114 0.262 RESID 54 (V): CB 31.408 31.408 31.363 0.045 RESID 54 (V): H 7.126 7.126 7.064 0.062 RESID 55 (F): N 118.386 118.386 118.060 0.326 RESID 55 (F): HA 4.536 4.536 4.157 0.379 RESID 55 (F): C 178.571 178.571 177.693 0.878 RESID 55 (F): CA 59.487 59.487 60.837 -1.350 RESID 55 (F): CB 38.157 38.157 37.830 0.327 RESID 55 (F): H 9.061 9.061 8.158 0.903 RESID 56 (Y): N 119.488 119.488 120.970 -1.482 RESID 56 (Y): HA 4.351 4.351 3.955 0.396 RESID 56 (Y): C 178.871 178.871 176.859 2.012 RESID 56 (Y): CA 59.494 59.494 61.262 -1.768 RESID 56 (Y): CB 37.803 37.803 38.242 -0.439 RESID 56 (Y): H 8.975 8.975 7.880 1.095 RESID 57 (K): N 121.083 121.083 116.877 4.206 RESID 57 (K): HA 3.463 3.463 3.512 -0.049 RESID 57 (K): C 178.103 178.103 178.038 0.065 RESID 57 (K): CA 58.845 58.845 58.448 0.397 RESID 57 (K): CB 31.725 31.725 31.996 -0.271 RESID 57 (K): H 7.753 7.753 7.322 0.431 RESID 58 (E): N 114.098 114.098 115.796 -1.698 RESID 58 (E): HA 4.157 4.157 4.310 -0.153 RESID 58 (E): C 175.655 175.655 175.757 -0.102 RESID 58 (E): CA 55.134 55.134 55.654 -0.520 RESID 58 (E): CB 29.640 29.640 29.291 0.349 RESID 58 (E): H 7.849 7.849 7.802 0.047 RESID 59 (H): N 115.781 115.781 113.556 2.225 RESID 59 (H): HA 4.210 4.210 4.345 -0.135 RESID 59 (H): C 173.784 173.784 174.555 -0.771 RESID 59 (H): CA 56.411 56.411 57.073 -0.662 RESID 59 (H): CB 25.838 25.838 27.402 -1.564 RESID 59 (H): H 7.659 7.659 7.208 0.451 RESID 60 (D): N 118.780 118.780 120.314 -1.534 RESID 60 (D): HA 4.859 4.859 4.729 0.130 RESID 60 (D): C 175.847 175.847 176.932 -1.085 RESID 60 (D): CA 51.803 51.803 53.391 -1.588 RESID 60 (D): CB 40.131 40.131 40.436 -0.305 RESID 60 (D): H 8.660 8.660 8.228 0.432 RESID 61 (T): N 118.884 118.884 118.441 0.443 RESID 61 (T): HA 3.763 3.763 3.947 -0.184 RESID 61 (T): C 175.886 175.886 175.957 -0.071 RESID 61 (T): CA 66.159 66.159 66.578 -0.419 RESID 61 (T): CB 68.168 68.168 68.698 -0.531 RESID 61 (T): H 7.955 7.955 7.908 0.047 RESID 62 (D): N 121.668 121.668 123.406 -1.738 RESID 62 (D): HA 4.262 4.262 4.280 -0.018 RESID 62 (D): C 178.461 178.461 178.388 0.073 RESID 62 (D): CA 57.449 57.449 57.877 -0.428 RESID 62 (D): CB 40.935 40.935 40.010 0.925 RESID 62 (D): H 8.298 8.298 8.376 -0.078 RESID 63 (G): N 109.003 109.003 107.042 1.961 RESID 63 (G): C 175.517 175.517 175.290 0.227 RESID 63 (G): CA 46.059 46.059 45.688 0.370 RESID 63 (G): H 8.018 8.018 7.796 0.222 RESID 64 (L): N 122.504 122.504 122.877 -0.373 RESID 64 (L): HA 4.082 4.082 4.139 -0.057 RESID 64 (L): C 177.333 177.333 178.395 -1.062 RESID 64 (L): CA 58.493 58.493 57.574 0.919 RESID 64 (L): CB 42.107 42.107 41.976 0.131 RESID 64 (L): H 8.073 8.073 7.946 0.127 RESID 65 (R): N 118.626 118.626 118.422 0.204 RESID 65 (R): HA 3.892 3.892 3.907 -0.015 RESID 65 (R): C 179.045 179.045 178.403 0.642 RESID 65 (R): CA 59.855 59.855 59.949 -0.094 RESID 65 (R): CB 29.935 29.935 30.093 -0.158 RESID 65 (R): H 8.491 8.491 7.979 0.512 RESID 66 (R): N 119.009 119.009 118.811 0.198 RESID 66 (R): HA 3.967 3.967 3.968 -0.001 RESID 66 (R): C 178.943 178.943 177.802 1.141 RESID 66 (R): CA 59.213 59.213 59.218 -0.005 RESID 66 (R): CB 29.551 29.551 29.953 -0.402 RESID 66 (R): H 7.601 7.601 7.440 0.161 RESID 67 (A): N 122.174 122.174 121.127 1.047 RESID 67 (A): HA 4.177 4.177 4.373 -0.196 RESID 67 (A): C 178.654 178.654 179.443 -0.789 RESID 67 (A): CA 56.094 56.094 54.688 1.406 RESID 67 (A): CB 17.879 17.879 18.320 -0.441 RESID 67 (A): H 8.681 8.681 8.176 0.505 RESID 68 (A): N 119.208 119.208 121.573 -2.365 RESID 68 (A): HA 3.951 3.951 4.005 -0.054 RESID 68 (A): C 179.562 179.562 179.496 0.066 RESID 68 (A): CA 55.565 55.565 55.003 0.562 RESID 68 (A): CB 17.841 17.841 18.223 -0.382 RESID 68 (A): H 9.060 9.060 7.946 1.114 RESID 69 (K): N 119.434 119.434 118.914 0.520 RESID 69 (K): HA 3.990 3.990 3.970 0.020 RESID 69 (K): C 178.929 178.929 179.066 -0.137 RESID 69 (K): CA 59.535 59.535 59.124 0.411 RESID 69 (K): CB 32.110 32.110 32.094 0.016 RESID 69 (K): H 7.997 7.997 7.996 0.001 RESID 70 (S): N 116.406 116.406 115.009 1.397 RESID 70 (S): HA 3.908 3.908 4.053 -0.145 RESID 70 (S): C 175.957 175.957 176.237 -0.280 RESID 70 (S): CA 62.776 62.776 61.186 1.590 RESID 70 (S): CB 60.389 60.389 62.375 -1.986 RESID 70 (S): H 8.105 8.105 7.820 0.285 RESID 71 (L): N 123.712 123.712 123.245 0.467 RESID 71 (L): HA 4.081 4.081 4.162 -0.081 RESID 71 (L): C 176.893 176.893 178.084 -1.191 RESID 71 (L): CA 58.977 58.977 58.269 0.708 RESID 71 (L): CB 42.444 42.444 41.999 0.445 RESID 71 (L): H 8.315 8.315 7.894 0.421 RESID 72 (K): N 117.431 117.431 117.581 -0.150 RESID 72 (K): HA 3.862 3.862 4.025 -0.163 RESID 72 (K): C 179.617 179.617 178.927 0.690 RESID 72 (K): CA 59.540 59.540 59.509 0.031 RESID 72 (K): CB 31.990 31.990 31.923 0.067 RESID 72 (K): H 7.785 7.785 7.600 0.185 RESID 73 (E): N 117.402 117.402 120.229 -2.827 RESID 73 (E): HA 4.019 4.019 4.249 -0.230 RESID 73 (E): C 178.475 178.475 178.861 -0.386 RESID 73 (E): CA 58.645 58.645 58.409 0.236 RESID 73 (E): CB 29.409 29.409 29.506 -0.097 RESID 73 (E): H 7.920 7.920 7.831 0.089 RESID 74 (A): N 122.211 122.211 122.479 -0.268 RESID 74 (A): HA 4.319 4.319 4.414 -0.095 RESID 74 (A): C 178.839 178.839 179.147 -0.308 RESID 74 (A): CA 54.378 54.378 54.691 -0.313 RESID 74 (A): CB 17.530 17.530 18.995 -1.465 RESID 74 (A): H 8.010 8.010 7.761 0.249 RESID 75 (I): N 113.486 113.486 117.946 -4.460 RESID 75 (I): HA 3.415 3.415 3.804 -0.389 RESID 75 (I): C 177.333 177.333 177.592 -0.259 RESID 75 (I): CA 65.814 65.814 64.645 1.169 RESID 75 (I): CB 38.197 38.197 38.208 -0.011 RESID 75 (I): H 7.405 7.405 7.686 -0.281 RESID 76 (T): N 105.977 105.977 112.412 -6.435 RESID 76 (T): HA 3.963 3.963 4.120 -0.157 RESID 76 (T): C 174.609 174.609 175.386 -0.777 RESID 76 (T): CA 63.773 63.773 64.289 -0.516 RESID 76 (T): CB 68.757 68.757 68.912 -0.155 RESID 76 (T): H 7.217 7.217 7.917 -0.700 RESID 77 (A): N 122.534 122.534 123.265 -0.731 RESID 77 (A): HA 4.417 4.417 4.369 0.048 RESID 77 (A): C 177.085 177.085 177.904 -0.819 RESID 77 (A): CA 51.628 51.628 52.541 -0.913 RESID 77 (A): CB 19.781 19.781 19.010 0.771 RESID 77 (A): H 7.486 7.486 7.344 0.142 RESID 78 (I): N 123.223 123.223 120.319 2.904 RESID 78 (I): HA 4.212 4.212 4.115 0.097 RESID 78 (I): C 174.939 174.939 175.758 -0.819 RESID 78 (I): CA 59.798 59.798 59.106 0.692 RESID 78 (I): CB 39.616 39.616 37.621 1.995 RESID 78 (I): H 7.428 7.428 7.115 0.313 RESID 79 (P): HA 4.438 4.438 4.257 0.181 RESID 79 (P): CA 64.085 64.085 65.471 -1.385 RESID 79 (P): CB 32.309 32.309 32.329 -0.020 RESID 83 (G): N 105.726 105.726 105.881 -0.155 RESID 83 (G): C 175.765 175.765 173.683 2.082 RESID 83 (G): CA 46.491 46.491 44.847 1.644 RESID 83 (G): H 7.613 7.613 7.778 -0.165 RESID 84 (R): HA 3.884 3.884 3.928 -0.044 RESID 84 (R): CA 60.321 60.321 58.001 2.320 RESID 84 (R): CB 30.827 30.827 29.645 1.182 RESID 86 (E): HA 3.984 3.984 4.084 -0.100 RESID 86 (E): C 179.163 179.163 178.664 0.499 RESID 86 (E): CA 59.196 59.196 58.910 0.286 RESID 86 (E): CB 28.928 28.928 29.521 -0.593 RESID 86 (E): H 7.965 7.965 7.956 0.009 RESID 87 (A): N 122.092 122.092 122.147 -0.055 RESID 87 (A): HA 4.199 4.199 4.010 0.189 RESID 87 (A): C 178.980 178.980 179.075 -0.095 RESID 87 (A): CA 54.669 54.669 54.665 0.004 RESID 87 (A): CB 18.413 18.413 18.306 0.107 RESID 87 (A): H 8.108 8.108 7.513 0.595 RESID 88 (K): N 118.808 118.808 119.862 -1.054 RESID 88 (K): HA 3.893 3.893 3.968 -0.075 RESID 88 (K): C 179.341 179.341 177.771 1.570 RESID 88 (K): CA 60.003 60.003 58.789 1.214 RESID 88 (K): CB 32.226 32.226 31.447 0.779 RESID 88 (K): H 8.501 8.501 8.074 0.427 RESID 89 (E): N 119.454 119.454 118.972 0.482 RESID 89 (E): HA 3.995 3.995 4.014 -0.019 RESID 89 (E): C 179.017 179.017 178.809 0.208 RESID 89 (E): CA 58.943 58.943 59.134 -0.191 RESID 89 (E): CB 28.832 28.832 29.261 -0.429 RESID 89 (E): H 7.544 7.544 7.573 -0.029 RESID 90 (M): N 119.262 119.262 117.345 1.917 RESID 90 (M): HA 3.284 3.284 3.873 -0.589 RESID 90 (M): C 177.003 177.003 177.992 -0.989 RESID 90 (M): CA 59.168 59.168 58.337 0.831 RESID 90 (M): CB 33.468 33.468 31.955 1.513 RESID 90 (M): H 7.600 7.600 7.566 0.034 RESID 91 (A): N 120.041 120.041 122.386 -2.345 RESID 91 (A): HA 3.868 3.868 3.966 -0.098 RESID 91 (A): C 179.039 179.039 179.044 -0.005 RESID 91 (A): CA 55.030 55.030 55.260 -0.230 RESID 91 (A): CB 18.084 18.084 17.985 0.099 RESID 91 (A): H 8.212 8.212 7.661 0.551 RESID 92 (K): N 118.442 118.442 118.556 -0.114 RESID 92 (K): HA 3.922 3.922 4.033 -0.111 RESID 92 (K): C 178.874 178.874 178.653 0.221 RESID 92 (K): CA 59.121 59.121 59.127 -0.006 RESID 92 (K): CB 32.243 32.243 32.249 -0.006 RESID 92 (K): H 7.819 7.819 7.474 0.345 RESID 93 (K): N 119.228 119.228 118.369 0.859 RESID 93 (K): HA 3.577 3.577 3.587 -0.010 RESID 93 (K): C 176.618 176.618 178.262 -1.644 RESID 93 (K): CA 58.126 58.126 58.634 -0.508 RESID 93 (K): CB 31.145 31.145 31.685 -0.540 RESID 93 (K): H 7.449 7.449 7.566 -0.117 RESID 94 (A): N 117.825 117.825 120.515 -2.690 RESID 94 (A): HA 3.781 3.781 3.968 -0.187 RESID 94 (A): C 178.736 178.736 179.686 -0.950 RESID 94 (A): CA 54.878 54.878 55.014 -0.136 RESID 94 (A): CB 17.243 17.243 18.423 -1.180 RESID 94 (A): H 7.698 7.698 7.767 -0.069 RESID 95 (E): N 115.361 115.361 118.455 -3.094 RESID 95 (E): HA 3.909 3.909 4.028 -0.119 RESID 95 (E): C 178.984 178.984 179.157 -0.173 RESID 95 (E): CA 59.380 59.380 59.310 0.070 RESID 95 (E): CB 29.476 29.476 29.508 -0.032 RESID 95 (E): H 7.907 7.907 7.574 0.333 RESID 96 (E): N 121.608 121.608 120.212 1.396 RESID 96 (E): HA 3.949 3.949 4.296 -0.347 RESID 96 (E): C 180.249 180.249 179.196 1.053 RESID 96 (E): CA 59.197 59.197 58.950 0.247 RESID 96 (E): CB 28.880 28.880 29.182 -0.302 RESID 96 (E): H 7.815 7.815 7.992 -0.177 RESID 97 (W): N 122.511 122.511 119.637 2.874 RESID 97 (W): HA 4.398 4.398 4.380 0.018 RESID 97 (W): C 178.007 178.007 178.789 -0.782 RESID 97 (W): CA 57.736 57.736 58.943 -1.207 RESID 97 (W): CB 27.978 27.978 28.253 -0.275 RESID 97 (W): H 8.069 8.069 8.155 -0.086 RESID 98 (L): N 119.235 119.235 120.490 -1.255 RESID 98 (L): HA 4.083 4.083 4.076 0.007 RESID 98 (L): C 178.599 178.599 178.980 -0.381 RESID 98 (L): CA 57.654 57.654 57.926 -0.272 RESID 98 (L): CB 41.965 41.965 41.691 0.274 RESID 98 (L): H 8.077 8.077 7.867 0.210 RESID 99 (Q): N 117.609 117.609 119.018 -1.409 RESID 99 (Q): HA 4.116 4.116 4.348 -0.232 RESID 99 (Q): C 177.636 177.636 178.354 -0.718 RESID 99 (Q): CA 57.720 57.720 58.519 -0.799 RESID 99 (Q): CB 28.246 28.246 28.707 -0.461 RESID 99 (Q): H 8.077 8.077 7.950 0.127 RESID 100 (A): N 122.106 122.106 121.291 0.815 RESID 100 (A): HA 4.305 4.305 4.203 0.102 RESID 100 (A): C 179.424 179.424 179.261 0.163 RESID 100 (A): CA 54.053 54.053 54.307 -0.254 RESID 100 (A): CB 18.553 18.553 18.946 -0.393 RESID 100 (A): H 7.944 7.944 7.801 0.143 RESID 101 (E): N 117.817 117.817 116.533 1.284 RESID 101 (E): HA 4.356 4.356 4.435 -0.079 RESID 101 (E): C 177.415 177.415 176.782 0.633 RESID 101 (E): CA 57.013 57.013 57.575 -0.562 RESID 101 (E): CB 30.399 30.399 30.929 -0.530 RESID 101 (E): H 8.162 8.162 7.880 0.282 RESID 102 (Q): N 118.194 118.194 118.000 0.194 RESID 102 (Q): HA 4.334 4.334 4.545 -0.211 RESID 102 (Q): C 175.755 175.755 174.486 1.269 RESID 102 (Q): CA 56.327 56.327 55.198 1.129 RESID 102 (Q): CB 29.294 29.294 30.277 -0.983 RESID 102 (Q): H 8.094 8.094 8.003 0.091 RESID 103 (N): N 119.032 119.032 120.896 -1.864 RESID 103 (N): HA 4.790 4.790 4.375 0.415 RESID 103 (N): C 173.949 173.949 174.167 -0.218 RESID 103 (N): CA 53.029 53.029 53.925 -0.896 RESID 103 (N): CB 39.050 39.050 37.381 1.669 RESID 103 (N): H 8.149 8.149 8.891 -0.742 N HA C CA CB H RESID 3 (E): 1.894 0.074 ----- -1.507 0.334 0.105 RESID 4 (N): ----- -0.042 -0.702 -0.578 -0.498 ----- RESID 5 (I): -1.037 -0.340 ----- -0.112 -0.139 0.335 RESID 6 (A): 1.659 -0.015 ----- -0.704 -0.132 -0.005 RESID 7 (K): ----- 0.055 -0.477 0.023 0.119 ----- RESID 8 (F): 2.825 0.323 -0.413 -0.651 1.013 0.338 RESID 9 (E): ----- -0.028 ----- 0.251 0.829 ----- RESID 11 (A): 3.345 0.013 ----- 0.814 -0.845 0.498 RESID 12 (Y): ----- -0.250 ----- 0.667 -0.783 ----- RESID 13 (K): -5.602 -0.518 ----- 3.456 -1.334 0.064 RESID 14 (K): ----- 0.125 ----- -1.468 -0.181 -0.834 RESID 15 (A): ----- 0.121 0.757 -0.175 2.309 ----- RESID 16 (E): -1.164 0.126 3.443 0.310 -0.330 0.397 RESID 17 (E): 5.407 -0.433 ----- 2.181 0.365 0.063 RESID 18 (L): ----- -0.103 ----- -0.784 -1.157 -0.919 RESID 19 (N): ----- -0.010 0.361 -0.766 0.496 ----- RESID 20 (Q): 0.902 -0.096 1.830 -0.266 -2.640 0.341 RESID 21 (G): 2.794 ----- ----- 3.654 ----- 0.290 RESID 23 (L): ----- 0.256 1.631 -0.466 -0.493 ----- RESID 24 (M): 4.607 -0.142 ----- ----- 1.521 0.873 RESID 25 (G): -0.337 ----- -0.511 1.855 ----- -0.044 RESID 26 (R): -3.639 -0.176 0.236 0.057 -0.143 0.604 RESID 27 (A): -0.807 0.038 0.195 0.546 0.249 -0.705 RESID 28 (L): -1.388 0.003 -1.114 0.615 0.856 -0.160 RESID 29 (Y): -1.265 -0.458 -1.315 0.467 0.186 0.323 RESID 30 (N): -0.639 0.027 0.708 -0.616 -2.304 0.212 RESID 31 (I): 2.618 -0.428 0.231 1.299 -0.060 -0.457 RESID 32 (G): -0.875 ----- -0.460 1.688 ----- -0.105 RESID 33 (L): 0.083 -0.050 1.971 0.097 0.280 0.366 RESID 34 (E): 1.868 -0.075 0.213 -0.385 0.446 0.081 RESID 35 (K): -0.825 -0.042 0.248 -0.792 -1.184 0.882 RESID 36 (N): 1.649 -0.110 2.733 -0.055 -0.311 0.313 RESID 37 (K): 2.220 -0.001 -0.423 0.400 -0.180 0.065 RESID 38 (M): 0.554 0.098 -0.705 -0.585 -0.274 -0.155 RESID 39 (G): 2.380 ----- -0.347 0.826 ----- 0.287 RESID 40 (K): 1.085 0.347 0.301 -0.926 0.774 -0.199 RESID 41 (A): 0.516 -0.016 -0.355 0.752 1.074 -0.271 RESID 42 (R): -0.208 -0.045 0.905 -0.091 -0.346 0.200 RESID 43 (E): 2.074 0.058 0.356 0.091 0.813 -0.629 RESID 44 (A): -0.878 0.014 -0.912 0.927 0.344 0.628 RESID 45 (A): -3.719 -0.106 -1.680 0.479 -0.834 0.488 RESID 46 (E): -3.242 -0.258 0.010 0.150 -0.254 -0.371 RESID 47 (Y): -1.570 -0.302 -0.038 3.981 -0.470 0.054 RESID 48 (F): 1.259 0.326 -0.180 -1.061 -0.156 0.846 RESID 49 (F): -1.815 0.120 -0.572 -0.268 0.994 0.812 RESID 50 (R): -0.695 -0.037 0.707 0.617 0.672 0.075 RESID 51 (A): -1.296 -0.261 -1.832 0.122 -1.194 0.542 RESID 52 (A): -0.858 -0.299 -1.654 1.100 -1.492 0.619 RESID 53 (I): -1.931 0.105 0.725 0.725 0.955 0.214 RESID 54 (V): -0.091 -0.017 0.240 0.262 0.045 0.062 RESID 55 (F): 0.326 0.379 0.878 -1.350 0.327 0.903 RESID 56 (Y): -1.482 0.396 2.012 -1.768 -0.439 1.095 RESID 57 (K): 4.206 -0.049 0.065 0.397 -0.271 0.431 RESID 58 (E): -1.698 -0.153 -0.102 -0.520 0.349 0.047 RESID 59 (H): 2.225 -0.135 -0.771 -0.662 -1.564 0.451 RESID 60 (D): -1.534 0.130 -1.085 -1.588 -0.305 0.432 RESID 61 (T): 0.443 -0.184 -0.071 -0.419 -0.531 0.047 RESID 62 (D): -1.738 -0.018 0.073 -0.428 0.925 -0.078 RESID 63 (G): 1.961 ----- 0.227 0.370 ----- 0.222 RESID 64 (L): -0.373 -0.057 -1.062 0.919 0.131 0.127 RESID 65 (R): 0.204 -0.015 0.642 -0.094 -0.158 0.512 RESID 66 (R): 0.198 -0.001 1.141 -0.005 -0.402 0.161 RESID 67 (A): 1.047 -0.196 -0.789 1.406 -0.441 0.505 RESID 68 (A): -2.365 -0.054 0.066 0.562 -0.382 1.114 RESID 69 (K): 0.520 0.020 -0.137 0.411 0.016 0.001 RESID 70 (S): 1.397 -0.145 -0.280 1.590 -1.986 0.285 RESID 71 (L): 0.467 -0.081 -1.191 0.708 0.445 0.421 RESID 72 (K): -0.150 -0.163 0.690 0.031 0.067 0.185 RESID 73 (E): -2.827 -0.230 -0.386 0.236 -0.097 0.089 RESID 74 (A): -0.268 -0.095 -0.308 -0.313 -1.465 0.249 RESID 75 (I): -4.460 -0.389 -0.259 1.169 -0.011 -0.281 RESID 76 (T): -6.435 -0.157 -0.777 -0.516 -0.155 -0.700 RESID 77 (A): -0.731 0.048 -0.819 -0.913 0.771 0.142 RESID 78 (I): 2.904 0.097 -0.819 0.692 1.995 0.313 RESID 79 (P): ----- 0.181 ----- -1.385 -0.020 ----- RESID 83 (G): -0.155 ----- 2.082 1.644 ----- -0.165 RESID 84 (R): ----- -0.044 ----- 2.320 1.182 ----- RESID 86 (E): ----- -0.100 0.499 0.286 -0.593 0.009 RESID 87 (A): -0.055 0.189 -0.095 0.004 0.107 0.595 RESID 88 (K): -1.054 -0.075 1.570 1.214 0.779 0.427 RESID 89 (E): 0.482 -0.019 0.208 -0.191 -0.429 -0.029 RESID 90 (M): 1.917 -0.589 -0.989 0.831 1.513 0.034 RESID 91 (A): -2.345 -0.098 -0.005 -0.230 0.099 0.551 RESID 92 (K): -0.114 -0.111 0.221 -0.006 -0.006 0.345 RESID 93 (K): 0.859 -0.010 -1.644 -0.508 -0.540 -0.117 RESID 94 (A): -2.690 -0.187 -0.950 -0.136 -1.180 -0.069 RESID 95 (E): -3.094 -0.119 -0.173 0.070 -0.032 0.333 RESID 96 (E): 1.396 -0.347 1.053 0.247 -0.302 -0.177 RESID 97 (W): 2.874 0.018 -0.782 -1.207 -0.275 -0.086 RESID 98 (L): -1.255 0.007 -0.381 -0.272 0.274 0.210 RESID 99 (Q): -1.409 -0.232 -0.718 -0.799 -0.461 0.127 RESID 100 (A): 0.815 0.102 0.163 -0.254 -0.393 0.143 RESID 101 (E): 1.284 -0.079 0.633 -0.562 -0.530 0.282 RESID 102 (Q): 0.194 -0.211 1.269 1.129 -0.983 0.091 RESID 103 (N): -1.864 0.415 -0.218 -0.896 1.669 -0.742 DATA CS_STAT_INFO N RMS: 2.138 ppm Count: 83 Average Difference: 0.079 +/- 2.149 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 102 Average Difference: 0.084 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 82 Average Difference: -0.029 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 95 Average Difference: -0.191 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 0.863 ppm Count: 90 Average Difference: 0.080 +/- 0.865 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 86 Average Difference: -0.169 +/- 0.404 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.462 0.112 RESID 2 (D): C 176.630 176.630 176.821 -0.191 RESID 2 (D): CA 55.042 55.042 54.446 0.596 RESID 2 (D): CB 40.901 40.901 40.909 -0.008 RESID 3 (E): N 121.683 121.683 121.153 0.530 RESID 3 (E): HA 4.180 4.180 3.974 0.206 RESID 3 (E): CA 57.896 57.896 59.302 -1.406 RESID 3 (E): CB 29.407 29.407 29.425 -0.018 RESID 3 (E): H 8.889 8.889 8.750 0.139 RESID 4 (N): HA 4.445 4.445 4.209 0.236 RESID 4 (N): C 176.095 176.095 177.503 -1.408 RESID 4 (N): CA 54.645 54.645 56.188 -1.543 RESID 4 (N): CB 37.806 37.806 37.966 -0.160 RESID 5 (I): N 119.355 119.355 119.867 -0.512 RESID 5 (I): HA 3.877 3.877 3.560 0.317 RESID 5 (I): CA 64.081 64.081 65.165 -1.084 RESID 5 (I): CB 37.691 37.691 37.730 -0.039 RESID 5 (I): H 8.018 8.018 7.588 0.430 RESID 6 (A): N 123.430 123.430 121.581 1.849 RESID 6 (A): HA 4.249 4.249 4.340 -0.091 RESID 6 (A): CA 54.171 54.171 54.524 -0.353 RESID 6 (A): CB 18.244 18.244 18.375 -0.131 RESID 6 (A): H 8.041 8.041 8.208 -0.167 RESID 7 (K): HA 4.030 4.030 4.013 0.017 RESID 7 (K): C 178.778 178.778 178.728 0.050 RESID 7 (K): CA 58.754 58.754 58.934 -0.180 RESID 7 (K): CB 32.013 32.013 31.894 0.119 RESID 8 (F): N 120.439 120.439 117.370 3.069 RESID 8 (F): HA 4.674 4.674 4.260 0.414 RESID 8 (F): C 177.470 177.470 178.459 -0.989 RESID 8 (F): CA 59.155 59.155 59.734 -0.579 RESID 8 (F): CB 39.276 39.276 38.237 1.039 RESID 8 (F): H 7.908 7.908 7.361 0.547 RESID 9 (E): HA 4.129 4.129 4.140 -0.011 RESID 9 (E): CA 59.112 59.112 58.825 0.287 RESID 9 (E): CB 29.794 29.794 29.501 0.293 RESID 11 (A): N 122.712 122.712 119.599 3.113 RESID 11 (A): HA 4.206 4.206 4.382 -0.176 RESID 11 (A): CA 54.170 54.170 52.333 1.837 RESID 11 (A): CB 18.261 18.261 20.041 -1.780 RESID 11 (A): H 7.945 7.945 7.644 0.301 RESID 12 (Y): HA 4.121 4.121 4.610 -0.489 RESID 12 (Y): CA 59.166 59.166 57.825 1.341 RESID 12 (Y): CB 38.000 38.000 40.032 -2.032 RESID 13 (K): N 120.452 120.452 125.479 -5.027 RESID 13 (K): HA 4.040 4.040 4.268 -0.228 RESID 13 (K): CA 57.813 57.813 54.022 3.791 RESID 13 (K): CB 32.327 32.327 34.826 -2.499 RESID 13 (K): H 8.017 8.017 7.922 0.095 RESID 14 (K): HA 4.154 4.154 3.782 0.372 RESID 14 (K): CA 57.675 57.675 58.201 -0.526 RESID 14 (K): CB 32.196 32.196 30.893 1.303 RESID 14 (K): H 8.011 8.011 8.523 -0.512 RESID 15 (A): HA 4.272 4.272 4.161 0.111 RESID 15 (A): C 179.056 179.056 176.910 2.146 RESID 15 (A): CA 53.971 53.971 53.005 0.966 RESID 15 (A): CB 18.684 18.684 19.136 -0.452 RESID 16 (E): N 120.136 120.136 124.664 -4.528 RESID 16 (E): HA 4.215 4.215 4.377 -0.162 RESID 16 (E): C 179.176 179.176 176.099 3.077 RESID 16 (E): CA 58.499 58.499 57.956 0.543 RESID 16 (E): CB 29.915 29.915 31.375 -1.460 RESID 16 (E): H 8.599 8.599 8.950 -0.351 RESID 17 (E): N 120.683 120.683 117.512 3.171 RESID 17 (E): HA 4.074 4.074 4.417 -0.343 RESID 17 (E): CA 58.104 58.104 56.067 2.037 RESID 17 (E): CB 29.718 29.718 31.385 -1.667 RESID 17 (E): H 8.009 8.009 8.264 -0.255 RESID 18 (L): HA 4.330 4.330 4.208 0.122 RESID 18 (L): CA 54.498 54.498 54.767 -0.269 RESID 18 (L): CB 41.969 41.969 43.028 -1.059 RESID 18 (L): H 7.614 7.614 7.995 -0.381 RESID 19 (N): HA 4.409 4.409 4.681 -0.272 RESID 19 (N): C 174.609 174.609 174.543 0.066 RESID 19 (N): CA 53.676 53.676 53.340 0.336 RESID 19 (N): CB 37.825 37.825 37.302 0.523 RESID 20 (Q): N 118.736 118.736 119.229 -0.493 RESID 20 (Q): HA 4.460 4.460 4.600 -0.140 RESID 20 (Q): C 176.659 176.659 173.663 2.996 RESID 20 (Q): CA 54.688 54.688 55.195 -0.507 RESID 20 (Q): CB 28.164 28.164 29.618 -1.454 RESID 20 (Q): H 8.340 8.340 8.041 0.299 RESID 21 (G): N 111.864 111.864 108.509 3.355 RESID 21 (G): CA 47.053 47.053 44.590 2.463 RESID 21 (G): H 8.455 8.455 7.828 0.627 RESID 23 (L): HA 4.263 4.263 4.479 -0.216 RESID 23 (L): C 179.620 179.620 177.002 2.618 RESID 23 (L): CA 56.394 56.394 55.600 0.794 RESID 23 (L): CB 41.551 41.551 42.734 -1.183 RESID 24 (M): N 120.657 120.657 117.214 3.443 RESID 24 (M): HA 4.077 4.077 4.743 -0.666 RESID 24 (M): CB 34.035 34.035 34.861 -0.826 RESID 24 (M): H 8.219 8.219 7.582 0.637 RESID 25 (G): N 106.956 106.956 106.927 0.029 RESID 25 (G): C 175.016 175.016 175.616 -0.600 RESID 25 (G): CA 47.771 47.771 45.866 1.905 RESID 25 (G): H 8.589 8.589 8.675 -0.086 RESID 26 (R): N 119.970 119.970 121.688 -1.718 RESID 26 (R): HA 4.216 4.216 4.523 -0.307 RESID 26 (R): C 177.966 177.966 177.927 0.039 RESID 26 (R): CA 59.727 59.727 58.758 0.969 RESID 26 (R): CB 30.263 30.263 30.060 0.203 RESID 26 (R): H 8.297 8.297 8.465 -0.168 RESID 27 (A): N 121.499 121.499 122.587 -1.088 RESID 27 (A): HA 4.264 4.264 3.997 0.267 RESID 27 (A): C 179.878 179.878 179.266 0.612 RESID 27 (A): CA 55.700 55.700 54.496 1.204 RESID 27 (A): CB 18.323 18.323 17.695 0.628 RESID 27 (A): H 7.816 7.816 8.240 -0.424 RESID 28 (L): N 117.285 117.285 118.598 -1.313 RESID 28 (L): HA 4.027 4.027 3.624 0.403 RESID 28 (L): C 178.158 178.158 178.012 0.146 RESID 28 (L): CA 58.094 58.094 57.161 0.933 RESID 28 (L): CB 42.254 42.254 41.331 0.923 RESID 28 (L): H 8.066 8.066 7.397 0.669 RESID 29 (Y): N 119.594 119.594 119.071 0.523 RESID 29 (Y): HA 3.994 3.994 4.293 -0.299 RESID 29 (Y): C 176.382 176.382 177.558 -1.176 RESID 29 (Y): CA 62.667 62.667 61.950 0.717 RESID 29 (Y): CB 38.910 38.910 38.410 0.500 RESID 29 (Y): H 8.568 8.568 7.910 0.658 RESID 30 (N): N 116.978 116.978 116.823 0.155 RESID 30 (N): HA 4.261 4.261 4.363 -0.102 RESID 30 (N): C 178.521 178.521 177.556 0.965 RESID 30 (N): CA 55.924 55.924 56.623 -0.699 RESID 30 (N): CB 36.463 36.463 38.225 -1.762 RESID 30 (N): H 8.290 8.290 7.596 0.694 RESID 31 (I): N 122.107 122.107 120.687 1.420 RESID 31 (I): HA 3.357 3.357 3.913 -0.556 RESID 31 (I): C 178.007 178.007 177.820 0.187 RESID 31 (I): CA 66.197 66.197 65.392 0.805 RESID 31 (I): CB 37.686 37.686 37.509 0.177 RESID 31 (I): H 8.006 8.006 7.631 0.375 RESID 32 (G): N 107.810 107.810 107.599 0.211 RESID 32 (G): C 175.187 175.187 175.778 -0.591 RESID 32 (G): CA 48.520 48.520 46.830 1.690 RESID 32 (G): H 7.880 7.880 7.955 -0.075 RESID 33 (L): N 120.587 120.587 122.879 -2.292 RESID 33 (L): HA 4.056 4.056 4.042 0.014 RESID 33 (L): C 180.635 180.635 179.321 1.314 RESID 33 (L): CA 58.151 58.151 57.872 0.279 RESID 33 (L): CB 41.677 41.677 41.689 -0.012 RESID 33 (L): H 8.117 8.117 7.655 0.462 RESID 34 (E): N 120.332 120.332 117.951 2.381 RESID 34 (E): HA 3.973 3.973 4.071 -0.098 RESID 34 (E): C 179.479 179.479 179.435 0.044 RESID 34 (E): CA 58.862 58.862 59.005 -0.143 RESID 34 (E): CB 29.151 29.151 29.011 0.140 RESID 34 (E): H 7.763 7.763 8.017 -0.254 RESID 35 (K): N 118.642 118.642 119.255 -0.613 RESID 35 (K): HA 3.913 3.913 3.899 0.014 RESID 35 (K): C 179.149 179.149 178.759 0.390 RESID 35 (K): CA 57.842 57.842 59.935 -2.093 RESID 35 (K): CB 30.714 30.714 32.195 -1.481 RESID 35 (K): H 8.573 8.573 7.862 0.711 RESID 36 (N): N 119.047 119.047 117.259 1.788 RESID 36 (N): HA 4.308 4.308 4.466 -0.158 RESID 36 (N): C 179.782 179.782 177.379 2.403 RESID 36 (N): CA 55.659 55.659 55.540 0.119 RESID 36 (N): CB 38.192 38.192 38.333 -0.141 RESID 36 (N): H 8.348 8.348 8.136 0.212 RESID 37 (K): N 121.477 121.477 118.642 2.835 RESID 37 (K): HA 4.084 4.084 4.107 -0.023 RESID 37 (K): C 177.938 177.938 178.212 -0.274 RESID 37 (K): CA 59.290 59.290 58.351 0.939 RESID 37 (K): CB 32.209 32.209 32.448 -0.239 RESID 37 (K): H 7.956 7.956 7.845 0.111 RESID 38 (M): N 114.976 114.976 116.633 -1.657 RESID 38 (M): HA 4.519 4.519 4.460 0.059 RESID 38 (M): C 175.847 175.847 176.849 -1.002 RESID 38 (M): CA 55.264 55.264 56.124 -0.860 RESID 38 (M): CB 33.388 33.388 33.427 -0.039 RESID 38 (M): H 7.394 7.394 7.608 -0.214 RESID 39 (G): N 107.575 107.575 106.559 1.016 RESID 39 (G): C 174.994 174.994 175.112 -0.118 RESID 39 (G): CA 45.751 45.751 44.825 0.926 RESID 39 (G): H 7.906 7.906 7.413 0.493 RESID 40 (K): N 122.563 122.563 121.705 0.858 RESID 40 (K): HA 4.736 4.736 4.468 0.268 RESID 40 (K): C 175.847 175.847 175.694 0.153 RESID 40 (K): CA 53.380 53.380 54.120 -0.740 RESID 40 (K): CB 30.422 30.422 30.012 0.410 RESID 40 (K): H 7.958 7.958 8.359 -0.401 RESID 41 (A): N 123.662 123.662 122.698 0.964 RESID 41 (A): HA 4.135 4.135 4.056 0.079 RESID 41 (A): C 178.736 178.736 178.746 -0.010 RESID 41 (A): CA 55.729 55.729 54.961 0.768 RESID 41 (A): CB 19.966 19.966 18.793 1.173 RESID 41 (A): H 7.487 7.487 7.520 -0.033 RESID 42 (R): N 118.612 118.612 118.534 0.078 RESID 42 (R): HA 4.000 4.000 3.963 0.037 RESID 42 (R): C 178.901 178.901 178.115 0.786 RESID 42 (R): CA 58.797 58.797 59.034 -0.237 RESID 42 (R): CB 28.874 28.874 29.398 -0.524 RESID 42 (R): H 8.864 8.864 8.650 0.214 RESID 43 (E): N 120.194 120.194 118.859 1.335 RESID 43 (E): HA 4.123 4.123 3.890 0.233 RESID 43 (E): C 178.901 178.901 178.439 0.462 RESID 43 (E): CA 59.438 59.438 58.958 0.480 RESID 43 (E): CB 29.934 29.934 28.998 0.936 RESID 43 (E): H 8.062 8.062 7.859 0.203 RESID 44 (A): N 121.369 121.369 121.647 -0.278 RESID 44 (A): HA 3.573 3.573 3.434 0.139 RESID 44 (A): C 177.911 177.911 178.994 -1.083 RESID 44 (A): CA 55.762 55.762 54.804 0.958 RESID 44 (A): CB 18.548 18.548 18.113 0.435 RESID 44 (A): H 8.627 8.627 7.838 0.789 RESID 45 (A): N 117.108 117.108 120.792 -3.684 RESID 45 (A): HA 4.085 4.085 4.169 -0.084 RESID 45 (A): C 178.078 178.078 179.645 -1.567 RESID 45 (A): CA 55.576 55.576 55.249 0.327 RESID 45 (A): CB 17.440 17.440 18.085 -0.645 RESID 45 (A): H 8.310 8.310 7.977 0.333 RESID 46 (E): N 115.941 115.941 118.872 -2.931 RESID 46 (E): HA 3.919 3.919 4.233 -0.314 RESID 46 (E): C 179.341 179.341 179.378 -0.037 RESID 46 (E): CA 59.757 59.757 59.503 0.254 RESID 46 (E): CB 29.137 29.137 29.228 -0.091 RESID 46 (E): H 7.451 7.451 8.141 -0.690 RESID 47 (Y): N 117.925 117.925 119.572 -1.647 RESID 47 (Y): HA 3.845 3.845 4.341 -0.496 RESID 47 (Y): C 178.544 178.544 178.434 0.110 RESID 47 (Y): CA 64.664 64.664 59.767 4.897 RESID 47 (Y): CB 37.314 37.314 37.847 -0.533 RESID 47 (Y): H 7.746 7.746 7.861 -0.115 RESID 48 (F): N 118.758 118.758 118.635 0.123 RESID 48 (F): HA 4.748 4.748 4.467 0.281 RESID 48 (F): C 178.227 178.227 178.116 0.111 RESID 48 (F): CA 59.553 59.553 60.134 -0.581 RESID 48 (F): CB 38.149 38.149 38.308 -0.159 RESID 48 (F): H 9.054 9.054 8.457 0.597 RESID 49 (F): N 120.234 120.234 122.336 -2.102 RESID 49 (F): HA 4.498 4.498 4.296 0.202 RESID 49 (F): C 176.645 176.645 177.200 -0.555 RESID 49 (F): CA 61.221 61.221 62.185 -0.964 RESID 49 (F): CB 40.289 40.289 39.320 0.969 RESID 49 (F): H 8.981 8.981 8.398 0.583 RESID 50 (R): N 117.925 117.925 119.058 -1.133 RESID 50 (R): HA 3.780 3.780 3.867 -0.087 RESID 50 (R): C 179.369 179.369 178.587 0.782 RESID 50 (R): CA 59.829 59.829 59.826 0.003 RESID 50 (R): CB 30.523 30.523 30.127 0.396 RESID 50 (R): H 8.450 8.450 8.319 0.131 RESID 51 (A): N 120.897 120.897 121.283 -0.386 RESID 51 (A): HA 3.716 3.716 3.948 -0.232 RESID 51 (A): C 177.085 177.085 179.187 -2.102 RESID 51 (A): CA 55.098 55.098 55.116 -0.018 RESID 51 (A): CB 17.266 17.266 18.443 -1.177 RESID 51 (A): H 8.697 8.697 8.164 0.533 RESID 52 (A): N 120.007 120.007 121.030 -1.023 RESID 52 (A): HA 4.069 4.069 4.258 -0.189 RESID 52 (A): C 178.067 178.067 179.730 -1.663 RESID 52 (A): CA 56.108 56.108 55.154 0.954 RESID 52 (A): CB 17.253 17.253 18.604 -1.351 RESID 52 (A): H 8.483 8.483 7.853 0.630 RESID 53 (I): N 116.864 116.864 118.599 -1.735 RESID 53 (I): HA 3.183 3.183 3.166 0.017 RESID 53 (I): C 178.323 178.323 177.847 0.476 RESID 53 (I): CA 65.765 65.765 65.052 0.713 RESID 53 (I): CB 38.476 38.476 37.603 0.873 RESID 53 (I): H 8.033 8.033 7.688 0.345 RESID 54 (V): N 119.604 119.604 120.392 -0.788 RESID 54 (V): HA 3.491 3.491 3.491 -0.000 RESID 54 (V): C 178.200 178.200 178.150 0.050 RESID 54 (V): CA 66.376 66.376 66.835 -0.459 RESID 54 (V): CB 31.408 31.408 31.174 0.234 RESID 54 (V): H 7.126 7.126 7.652 -0.526 RESID 55 (F): N 118.386 118.386 118.723 -0.337 RESID 55 (F): HA 4.536 4.536 4.088 0.448 RESID 55 (F): C 178.571 178.571 177.839 0.732 RESID 55 (F): CA 59.487 59.487 61.795 -2.308 RESID 55 (F): CB 38.157 38.157 38.074 0.083 RESID 55 (F): H 9.061 9.061 7.908 1.153 RESID 56 (Y): N 119.488 119.488 120.493 -1.005 RESID 56 (Y): HA 4.351 4.351 3.905 0.446 RESID 56 (Y): C 178.871 178.871 177.210 1.661 RESID 56 (Y): CA 59.494 59.494 61.177 -1.683 RESID 56 (Y): CB 37.803 37.803 38.151 -0.348 RESID 56 (Y): H 8.975 8.975 8.356 0.619 RESID 57 (K): N 121.083 121.083 117.394 3.689 RESID 57 (K): HA 3.463 3.463 3.573 -0.110 RESID 57 (K): C 178.103 178.103 177.768 0.335 RESID 57 (K): CA 58.845 58.845 57.797 1.048 RESID 57 (K): CB 31.725 31.725 31.953 -0.228 RESID 57 (K): H 7.753 7.753 7.773 -0.020 RESID 58 (E): N 114.098 114.098 115.346 -1.248 RESID 58 (E): HA 4.157 4.157 4.266 -0.109 RESID 58 (E): C 175.655 175.655 176.757 -1.102 RESID 58 (E): CA 55.134 55.134 56.109 -0.975 RESID 58 (E): CB 29.640 29.640 30.240 -0.600 RESID 58 (E): H 7.849 7.849 7.532 0.317 RESID 59 (H): N 115.781 115.781 113.694 2.087 RESID 59 (H): HA 4.210 4.210 4.320 -0.110 RESID 59 (H): C 173.784 173.784 173.891 -0.107 RESID 59 (H): CA 56.411 56.411 57.006 -0.595 RESID 59 (H): CB 25.838 25.838 26.907 -1.069 RESID 59 (H): H 7.659 7.659 7.527 0.132 RESID 60 (D): N 118.780 118.780 120.545 -1.765 RESID 60 (D): HA 4.859 4.859 4.700 0.159 RESID 60 (D): C 175.847 175.847 177.078 -1.231 RESID 60 (D): CA 51.803 51.803 53.614 -1.811 RESID 60 (D): CB 40.131 40.131 41.044 -0.913 RESID 60 (D): H 8.660 8.660 8.274 0.386 RESID 61 (T): N 118.884 118.884 119.576 -0.692 RESID 61 (T): HA 3.763 3.763 4.039 -0.276 RESID 61 (T): C 175.886 175.886 176.188 -0.302 RESID 61 (T): CA 66.159 66.159 66.137 0.022 RESID 61 (T): CB 68.168 68.168 68.615 -0.447 RESID 61 (T): H 7.955 7.955 8.234 -0.279 RESID 62 (D): N 121.668 121.668 121.993 -0.325 RESID 62 (D): HA 4.262 4.262 4.414 -0.152 RESID 62 (D): C 178.461 178.461 178.289 0.172 RESID 62 (D): CA 57.449 57.449 57.433 0.016 RESID 62 (D): CB 40.935 40.935 40.133 0.803 RESID 62 (D): H 8.298 8.298 8.389 -0.091 RESID 63 (G): N 109.003 109.003 108.617 0.386 RESID 63 (G): C 175.517 175.517 175.522 -0.005 RESID 63 (G): CA 46.059 46.059 46.071 -0.012 RESID 63 (G): H 8.018 8.018 8.049 -0.031 RESID 64 (L): N 122.504 122.504 122.768 -0.264 RESID 64 (L): HA 4.082 4.082 4.167 -0.085 RESID 64 (L): C 177.333 177.333 178.354 -1.021 RESID 64 (L): CA 58.493 58.493 57.367 1.125 RESID 64 (L): CB 42.107 42.107 41.895 0.212 RESID 64 (L): H 8.073 8.073 7.722 0.351 RESID 65 (R): N 118.626 118.626 118.805 -0.179 RESID 65 (R): HA 3.892 3.892 3.949 -0.057 RESID 65 (R): C 179.045 179.045 178.369 0.676 RESID 65 (R): CA 59.855 59.855 59.476 0.379 RESID 65 (R): CB 29.935 29.935 29.930 0.005 RESID 65 (R): H 8.491 8.491 8.020 0.471 RESID 66 (R): N 119.009 119.009 118.631 0.378 RESID 66 (R): HA 3.967 3.967 4.042 -0.075 RESID 66 (R): C 178.943 178.943 178.430 0.513 RESID 66 (R): CA 59.213 59.213 57.964 1.249 RESID 66 (R): CB 29.551 29.551 29.159 0.392 RESID 66 (R): H 7.601 7.601 7.804 -0.203 RESID 67 (A): N 122.174 122.174 121.121 1.053 RESID 67 (A): HA 4.177 4.177 4.498 -0.321 RESID 67 (A): C 178.654 178.654 179.670 -1.016 RESID 67 (A): CA 56.094 56.094 54.725 1.369 RESID 67 (A): CB 17.879 17.879 18.345 -0.466 RESID 67 (A): H 8.681 8.681 8.138 0.543 RESID 68 (A): N 119.208 119.208 121.926 -2.718 RESID 68 (A): HA 3.951 3.951 4.047 -0.096 RESID 68 (A): C 179.562 179.562 179.591 -0.029 RESID 68 (A): CA 55.565 55.565 55.052 0.513 RESID 68 (A): CB 17.841 17.841 18.428 -0.587 RESID 68 (A): H 9.060 9.060 8.091 0.969 RESID 69 (K): N 119.434 119.434 118.146 1.288 RESID 69 (K): HA 3.990 3.990 4.070 -0.080 RESID 69 (K): C 178.929 178.929 178.933 -0.004 RESID 69 (K): CA 59.535 59.535 58.675 0.860 RESID 69 (K): CB 32.110 32.110 31.998 0.112 RESID 69 (K): H 7.997 7.997 7.701 0.296 RESID 70 (S): N 116.406 116.406 115.103 1.303 RESID 70 (S): HA 3.908 3.908 4.156 -0.248 RESID 70 (S): C 175.957 175.957 175.975 -0.018 RESID 70 (S): CA 62.776 62.776 60.443 2.333 RESID 70 (S): CB 60.389 60.389 62.012 -1.623 RESID 70 (S): H 8.105 8.105 7.855 0.250 RESID 71 (L): N 123.712 123.712 122.265 1.447 RESID 71 (L): HA 4.081 4.081 4.354 -0.273 RESID 71 (L): C 176.893 176.893 178.123 -1.230 RESID 71 (L): CA 58.977 58.977 58.561 0.416 RESID 71 (L): CB 42.444 42.444 42.001 0.443 RESID 71 (L): H 8.315 8.315 7.849 0.466 RESID 72 (K): N 117.431 117.431 117.884 -0.453 RESID 72 (K): HA 3.862 3.862 4.056 -0.194 RESID 72 (K): C 179.617 179.617 178.897 0.720 RESID 72 (K): CA 59.540 59.540 58.900 0.640 RESID 72 (K): CB 31.990 31.990 31.395 0.595 RESID 72 (K): H 7.785 7.785 7.562 0.223 RESID 73 (E): N 117.402 117.402 120.485 -3.083 RESID 73 (E): HA 4.019 4.019 4.038 -0.019 RESID 73 (E): C 178.475 178.475 178.755 -0.280 RESID 73 (E): CA 58.645 58.645 58.999 -0.354 RESID 73 (E): CB 29.409 29.409 29.282 0.128 RESID 73 (E): H 7.920 7.920 7.898 0.022 RESID 74 (A): N 122.211 122.211 121.686 0.525 RESID 74 (A): HA 4.319 4.319 4.407 -0.088 RESID 74 (A): C 178.839 178.839 179.323 -0.484 RESID 74 (A): CA 54.378 54.378 54.792 -0.414 RESID 74 (A): CB 17.530 17.530 19.080 -1.550 RESID 74 (A): H 8.010 8.010 7.704 0.306 RESID 75 (I): N 113.486 113.486 118.197 -4.711 RESID 75 (I): HA 3.415 3.415 3.688 -0.273 RESID 75 (I): C 177.333 177.333 178.690 -1.357 RESID 75 (I): CA 65.814 65.814 65.256 0.558 RESID 75 (I): CB 38.197 38.197 37.976 0.221 RESID 75 (I): H 7.405 7.405 7.862 -0.457 RESID 76 (T): N 105.977 105.977 114.221 -8.244 RESID 76 (T): HA 3.963 3.963 4.105 -0.142 RESID 76 (T): C 174.609 174.609 175.195 -0.586 RESID 76 (T): CA 63.773 63.773 64.276 -0.503 RESID 76 (T): CB 68.757 68.757 68.966 -0.209 RESID 76 (T): H 7.217 7.217 8.125 -0.908 RESID 77 (A): N 122.534 122.534 122.358 0.176 RESID 77 (A): HA 4.417 4.417 4.497 -0.080 RESID 77 (A): C 177.085 177.085 177.843 -0.758 RESID 77 (A): CA 51.628 51.628 51.760 -0.132 RESID 77 (A): CB 19.781 19.781 19.566 0.215 RESID 77 (A): H 7.486 7.486 7.303 0.183 RESID 78 (I): N 123.223 123.223 121.415 1.808 RESID 78 (I): HA 4.212 4.212 4.012 0.200 RESID 78 (I): C 174.939 174.939 175.003 -0.064 RESID 78 (I): CA 59.798 59.798 60.051 -0.253 RESID 78 (I): CB 39.616 39.616 37.768 1.848 RESID 78 (I): H 7.428 7.428 7.350 0.078 RESID 79 (P): HA 4.438 4.438 4.494 -0.056 RESID 79 (P): CA 64.085 64.085 62.423 1.662 RESID 79 (P): CB 32.309 32.309 32.313 -0.004 RESID 83 (G): N 105.726 105.726 109.662 -3.936 RESID 83 (G): C 175.765 175.765 174.799 0.966 RESID 83 (G): CA 46.491 46.491 44.553 1.938 RESID 83 (G): H 7.613 7.613 7.992 -0.379 RESID 84 (R): HA 3.884 3.884 4.104 -0.220 RESID 84 (R): CA 60.321 60.321 58.290 2.031 RESID 84 (R): CB 30.827 30.827 30.116 0.711 RESID 86 (E): HA 3.984 3.984 4.059 -0.075 RESID 86 (E): C 179.163 179.163 178.431 0.732 RESID 86 (E): CA 59.196 59.196 58.713 0.483 RESID 86 (E): CB 28.928 28.928 28.765 0.163 RESID 86 (E): H 7.965 7.965 8.394 -0.429 RESID 87 (A): N 122.092 122.092 122.609 -0.517 RESID 87 (A): HA 4.199 4.199 3.999 0.200 RESID 87 (A): C 178.980 178.980 179.143 -0.163 RESID 87 (A): CA 54.669 54.669 54.528 0.141 RESID 87 (A): CB 18.413 18.413 18.496 -0.083 RESID 87 (A): H 8.108 8.108 7.421 0.687 RESID 88 (K): N 118.808 118.808 118.583 0.225 RESID 88 (K): HA 3.893 3.893 4.050 -0.157 RESID 88 (K): C 179.341 179.341 179.239 0.102 RESID 88 (K): CA 60.003 60.003 58.883 1.120 RESID 88 (K): CB 32.226 32.226 32.130 0.096 RESID 88 (K): H 8.501 8.501 7.696 0.805 RESID 89 (E): N 119.454 119.454 119.110 0.344 RESID 89 (E): HA 3.995 3.995 4.109 -0.114 RESID 89 (E): C 179.017 179.017 178.929 0.088 RESID 89 (E): CA 58.943 58.943 58.931 0.013 RESID 89 (E): CB 28.832 28.832 29.295 -0.463 RESID 89 (E): H 7.544 7.544 7.724 -0.180 RESID 90 (M): N 119.262 119.262 117.807 1.455 RESID 90 (M): HA 3.284 3.284 4.074 -0.790 RESID 90 (M): C 177.003 177.003 177.603 -0.600 RESID 90 (M): CA 59.168 59.168 58.193 0.975 RESID 90 (M): CB 33.468 33.468 32.021 1.447 RESID 90 (M): H 7.600 7.600 7.254 0.346 RESID 91 (A): N 120.041 120.041 121.048 -1.007 RESID 91 (A): HA 3.868 3.868 4.044 -0.176 RESID 91 (A): C 179.039 179.039 179.254 -0.215 RESID 91 (A): CA 55.030 55.030 55.016 0.014 RESID 91 (A): CB 18.084 18.084 18.231 -0.147 RESID 91 (A): H 8.212 8.212 7.743 0.469 RESID 92 (K): N 118.442 118.442 117.056 1.386 RESID 92 (K): HA 3.922 3.922 3.978 -0.056 RESID 92 (K): C 178.874 178.874 178.734 0.140 RESID 92 (K): CA 59.121 59.121 59.029 0.092 RESID 92 (K): CB 32.243 32.243 31.727 0.515 RESID 92 (K): H 7.819 7.819 7.555 0.264 RESID 93 (K): N 119.228 119.228 119.580 -0.352 RESID 93 (K): HA 3.577 3.577 3.567 0.010 RESID 93 (K): C 176.618 176.618 177.927 -1.309 RESID 93 (K): CA 58.126 58.126 58.591 -0.465 RESID 93 (K): CB 31.145 31.145 31.591 -0.446 RESID 93 (K): H 7.449 7.449 7.500 -0.051 RESID 94 (A): N 117.825 117.825 120.348 -2.523 RESID 94 (A): HA 3.781 3.781 3.937 -0.156 RESID 94 (A): C 178.736 178.736 179.767 -1.031 RESID 94 (A): CA 54.878 54.878 55.147 -0.269 RESID 94 (A): CB 17.243 17.243 18.284 -1.041 RESID 94 (A): H 7.698 7.698 7.403 0.295 RESID 95 (E): N 115.361 115.361 117.566 -2.205 RESID 95 (E): HA 3.909 3.909 4.060 -0.151 RESID 95 (E): C 178.984 178.984 178.953 0.031 RESID 95 (E): CA 59.380 59.380 58.957 0.423 RESID 95 (E): CB 29.476 29.476 29.261 0.215 RESID 95 (E): H 7.907 7.907 7.597 0.310 RESID 96 (E): N 121.608 121.608 119.962 1.646 RESID 96 (E): HA 3.949 3.949 4.106 -0.157 RESID 96 (E): C 180.249 180.249 179.307 0.942 RESID 96 (E): CA 59.197 59.197 58.879 0.318 RESID 96 (E): CB 28.880 28.880 29.148 -0.268 RESID 96 (E): H 7.815 7.815 7.977 -0.162 RESID 97 (W): N 122.511 122.511 120.201 2.310 RESID 97 (W): HA 4.398 4.398 4.341 0.057 RESID 97 (W): C 178.007 178.007 178.639 -0.632 RESID 97 (W): CA 57.736 57.736 59.306 -1.570 RESID 97 (W): CB 27.978 27.978 28.082 -0.104 RESID 97 (W): H 8.069 8.069 8.476 -0.407 RESID 98 (L): N 119.235 119.235 120.591 -1.356 RESID 98 (L): HA 4.083 4.083 4.057 0.026 RESID 98 (L): C 178.599 178.599 179.057 -0.458 RESID 98 (L): CA 57.654 57.654 58.338 -0.684 RESID 98 (L): CB 41.965 41.965 41.696 0.269 RESID 98 (L): H 8.077 8.077 7.636 0.441 RESID 99 (Q): N 117.609 117.609 117.325 0.284 RESID 99 (Q): HA 4.116 4.116 4.059 0.057 RESID 99 (Q): C 177.636 177.636 177.920 -0.284 RESID 99 (Q): CA 57.720 57.720 58.011 -0.291 RESID 99 (Q): CB 28.246 28.246 28.230 0.016 RESID 99 (Q): H 8.077 8.077 8.198 -0.121 RESID 100 (A): N 122.106 122.106 119.905 2.201 RESID 100 (A): HA 4.305 4.305 4.241 0.064 RESID 100 (A): C 179.424 179.424 179.555 -0.131 RESID 100 (A): CA 54.053 54.053 53.909 0.144 RESID 100 (A): CB 18.553 18.553 18.998 -0.445 RESID 100 (A): H 7.944 7.944 7.670 0.274 RESID 101 (E): N 117.817 117.817 117.837 -0.020 RESID 101 (E): HA 4.356 4.356 4.312 0.044 RESID 101 (E): C 177.415 177.415 177.785 -0.370 RESID 101 (E): CA 57.013 57.013 58.052 -1.039 RESID 101 (E): CB 30.399 30.399 30.246 0.153 RESID 101 (E): H 8.162 8.162 8.123 0.039 RESID 102 (Q): N 118.194 118.194 119.411 -1.217 RESID 102 (Q): HA 4.334 4.334 4.411 -0.077 RESID 102 (Q): C 175.755 175.755 175.448 0.307 RESID 102 (Q): CA 56.327 56.327 55.443 0.884 RESID 102 (Q): CB 29.294 29.294 27.816 1.478 RESID 102 (Q): H 8.094 8.094 7.763 0.331 RESID 103 (N): N 119.032 119.032 121.967 -2.935 RESID 103 (N): HA 4.790 4.790 4.845 -0.055 RESID 103 (N): C 173.949 173.949 175.117 -1.168 RESID 103 (N): CA 53.029 53.029 52.880 0.149 RESID 103 (N): CB 39.050 39.050 39.761 -0.711 RESID 103 (N): H 8.149 8.149 8.134 0.015 N HA C CA CB H RESID 3 (E): 0.530 0.206 ----- -1.406 -0.018 0.139 RESID 4 (N): ----- 0.236 -1.408 -1.543 -0.160 ----- RESID 5 (I): -0.512 0.317 ----- -1.084 -0.039 0.430 RESID 6 (A): 1.849 -0.091 ----- -0.353 -0.131 -0.167 RESID 7 (K): ----- 0.017 0.050 -0.180 0.119 ----- RESID 8 (F): 3.069 0.414 -0.989 -0.579 1.039 0.547 RESID 9 (E): ----- -0.011 ----- 0.287 0.293 ----- RESID 11 (A): 3.113 -0.176 ----- 1.837 -1.780 0.301 RESID 12 (Y): ----- -0.489 ----- 1.341 -2.032 ----- RESID 13 (K): -5.027 -0.228 ----- 3.791 -2.499 0.095 RESID 14 (K): ----- 0.372 ----- -0.526 1.303 -0.512 RESID 15 (A): ----- 0.111 2.146 0.966 -0.452 ----- RESID 16 (E): -4.528 -0.162 3.077 0.543 -1.460 -0.351 RESID 17 (E): 3.171 -0.343 ----- 2.037 -1.667 -0.255 RESID 18 (L): ----- 0.122 ----- -0.269 -1.059 -0.381 RESID 19 (N): ----- -0.272 0.066 0.336 0.523 ----- RESID 20 (Q): -0.493 -0.140 2.996 -0.507 -1.454 0.299 RESID 21 (G): 3.355 ----- ----- 2.463 ----- 0.627 RESID 23 (L): ----- -0.216 2.618 0.794 -1.183 ----- RESID 24 (M): 3.443 -0.666 ----- ----- -0.826 0.637 RESID 25 (G): 0.029 ----- -0.600 1.905 ----- -0.086 RESID 26 (R): -1.718 -0.307 0.039 0.969 0.203 -0.168 RESID 27 (A): -1.088 0.267 0.612 1.204 0.628 -0.424 RESID 28 (L): -1.313 0.403 0.146 0.933 0.923 0.669 RESID 29 (Y): 0.523 -0.299 -1.176 0.717 0.500 0.658 RESID 30 (N): 0.155 -0.102 0.965 -0.699 -1.762 0.694 RESID 31 (I): 1.420 -0.556 0.187 0.805 0.177 0.375 RESID 32 (G): 0.211 ----- -0.591 1.690 ----- -0.075 RESID 33 (L): -2.292 0.014 1.314 0.279 -0.012 0.462 RESID 34 (E): 2.381 -0.098 0.044 -0.143 0.140 -0.254 RESID 35 (K): -0.613 0.014 0.390 -2.093 -1.481 0.711 RESID 36 (N): 1.788 -0.158 2.403 0.119 -0.141 0.212 RESID 37 (K): 2.835 -0.023 -0.274 0.939 -0.239 0.111 RESID 38 (M): -1.657 0.059 -1.002 -0.860 -0.039 -0.214 RESID 39 (G): 1.016 ----- -0.118 0.926 ----- 0.493 RESID 40 (K): 0.858 0.268 0.153 -0.740 0.410 -0.401 RESID 41 (A): 0.964 0.079 -0.010 0.768 1.173 -0.033 RESID 42 (R): 0.078 0.037 0.786 -0.237 -0.524 0.214 RESID 43 (E): 1.335 0.233 0.462 0.480 0.936 0.203 RESID 44 (A): -0.278 0.139 -1.083 0.958 0.435 0.789 RESID 45 (A): -3.684 -0.084 -1.567 0.327 -0.645 0.333 RESID 46 (E): -2.931 -0.314 -0.037 0.254 -0.091 -0.690 RESID 47 (Y): -1.647 -0.496 0.110 4.897 -0.533 -0.115 RESID 48 (F): 0.123 0.281 0.111 -0.581 -0.159 0.597 RESID 49 (F): -2.102 0.202 -0.555 -0.964 0.969 0.583 RESID 50 (R): -1.133 -0.087 0.782 0.003 0.396 0.131 RESID 51 (A): -0.386 -0.232 -2.102 -0.018 -1.177 0.533 RESID 52 (A): -1.023 -0.189 -1.663 0.954 -1.351 0.630 RESID 53 (I): -1.735 0.017 0.476 0.713 0.873 0.345 RESID 54 (V): -0.788 -0.000 0.050 -0.459 0.234 -0.526 RESID 55 (F): -0.337 0.448 0.732 -2.308 0.083 1.153 RESID 56 (Y): -1.005 0.446 1.661 -1.683 -0.348 0.619 RESID 57 (K): 3.689 -0.110 0.335 1.048 -0.228 -0.020 RESID 58 (E): -1.248 -0.109 -1.102 -0.975 -0.600 0.317 RESID 59 (H): 2.087 -0.110 -0.107 -0.595 -1.069 0.132 RESID 60 (D): -1.765 0.159 -1.231 -1.811 -0.913 0.386 RESID 61 (T): -0.692 -0.276 -0.302 0.022 -0.447 -0.279 RESID 62 (D): -0.325 -0.152 0.172 0.016 0.803 -0.091 RESID 63 (G): 0.386 ----- -0.005 -0.012 ----- -0.031 RESID 64 (L): -0.264 -0.085 -1.021 1.125 0.212 0.351 RESID 65 (R): -0.179 -0.057 0.676 0.379 0.005 0.471 RESID 66 (R): 0.378 -0.075 0.513 1.249 0.392 -0.203 RESID 67 (A): 1.053 -0.321 -1.016 1.369 -0.466 0.543 RESID 68 (A): -2.718 -0.096 -0.029 0.513 -0.587 0.969 RESID 69 (K): 1.288 -0.080 -0.004 0.860 0.112 0.296 RESID 70 (S): 1.303 -0.248 -0.018 2.333 -1.623 0.250 RESID 71 (L): 1.447 -0.273 -1.230 0.416 0.443 0.466 RESID 72 (K): -0.453 -0.194 0.720 0.640 0.595 0.223 RESID 73 (E): -3.083 -0.019 -0.280 -0.354 0.128 0.022 RESID 74 (A): 0.525 -0.088 -0.484 -0.414 -1.550 0.306 RESID 75 (I): -4.711 -0.273 -1.357 0.558 0.221 -0.457 RESID 76 (T): -8.244 -0.142 -0.586 -0.503 -0.209 -0.908 RESID 77 (A): 0.176 -0.080 -0.758 -0.132 0.215 0.183 RESID 78 (I): 1.808 0.200 -0.064 -0.253 1.848 0.078 RESID 79 (P): ----- -0.056 ----- 1.662 -0.004 ----- RESID 83 (G): -3.936 ----- 0.966 1.938 ----- -0.379 RESID 84 (R): ----- -0.220 ----- 2.031 0.711 ----- RESID 86 (E): ----- -0.075 0.732 0.483 0.163 -0.429 RESID 87 (A): -0.517 0.200 -0.163 0.141 -0.083 0.687 RESID 88 (K): 0.225 -0.157 0.102 1.120 0.096 0.805 RESID 89 (E): 0.344 -0.114 0.088 0.013 -0.463 -0.180 RESID 90 (M): 1.455 -0.790 -0.600 0.975 1.447 0.346 RESID 91 (A): -1.007 -0.176 -0.215 0.014 -0.147 0.469 RESID 92 (K): 1.386 -0.056 0.140 0.092 0.515 0.264 RESID 93 (K): -0.352 0.010 -1.309 -0.465 -0.446 -0.051 RESID 94 (A): -2.523 -0.156 -1.031 -0.269 -1.041 0.295 RESID 95 (E): -2.205 -0.151 0.031 0.423 0.215 0.310 RESID 96 (E): 1.646 -0.157 0.942 0.318 -0.268 -0.162 RESID 97 (W): 2.310 0.057 -0.632 -1.570 -0.104 -0.407 RESID 98 (L): -1.356 0.026 -0.458 -0.684 0.269 0.441 RESID 99 (Q): 0.284 0.057 -0.284 -0.291 0.016 -0.121 RESID 100 (A): 2.201 0.064 -0.131 0.144 -0.445 0.274 RESID 101 (E): -0.020 0.044 -0.370 -1.039 0.153 0.039 RESID 102 (Q): -1.217 -0.077 0.307 0.884 1.478 0.331 RESID 103 (N): -2.935 -0.055 -1.168 0.149 -0.711 0.015 DATA CS_STAT_INFO N RMS: 2.126 ppm Count: 83 Average Difference: 0.239 +/- 2.125 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 102 Average Difference: 0.089 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 82 Average Difference: 0.015 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 95 Average Difference: -0.307 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 0.841 ppm Count: 90 Average Difference: 0.148 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 86 Average Difference: -0.168 +/- 0.402 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.579 -0.005 RESID 2 (D): C 176.630 176.630 176.091 0.539 RESID 2 (D): CA 55.042 55.042 54.082 0.960 RESID 2 (D): CB 40.901 40.901 41.863 -0.962 RESID 3 (E): N 121.683 121.683 121.173 0.510 RESID 3 (E): HA 4.180 4.180 3.988 0.192 RESID 3 (E): CA 57.896 57.896 58.378 -0.482 RESID 3 (E): CB 29.407 29.407 29.857 -0.450 RESID 3 (E): H 8.889 8.889 8.609 0.280 RESID 4 (N): HA 4.445 4.445 4.240 0.205 RESID 4 (N): C 176.095 176.095 176.986 -0.891 RESID 4 (N): CA 54.645 54.645 55.248 -0.603 RESID 4 (N): CB 37.806 37.806 37.607 0.199 RESID 5 (I): N 119.355 119.355 119.841 -0.486 RESID 5 (I): HA 3.877 3.877 3.715 0.162 RESID 5 (I): CA 64.081 64.081 64.639 -0.558 RESID 5 (I): CB 37.691 37.691 37.808 -0.117 RESID 5 (I): H 8.018 8.018 7.156 0.862 RESID 6 (A): N 123.430 123.430 121.312 2.118 RESID 6 (A): HA 4.249 4.249 3.976 0.273 RESID 6 (A): CA 54.171 54.171 55.050 -0.879 RESID 6 (A): CB 18.244 18.244 17.983 0.261 RESID 6 (A): H 8.041 8.041 7.622 0.419 RESID 7 (K): HA 4.030 4.030 4.027 0.003 RESID 7 (K): C 178.778 178.778 178.805 -0.027 RESID 7 (K): CA 58.754 58.754 58.405 0.349 RESID 7 (K): CB 32.013 32.013 32.110 -0.097 RESID 8 (F): N 120.439 120.439 116.881 3.558 RESID 8 (F): HA 4.674 4.674 4.420 0.254 RESID 8 (F): C 177.470 177.470 177.530 -0.060 RESID 8 (F): CA 59.155 59.155 59.300 -0.145 RESID 8 (F): CB 39.276 39.276 38.445 0.831 RESID 8 (F): H 7.908 7.908 7.360 0.548 RESID 9 (E): HA 4.129 4.129 4.175 -0.046 RESID 9 (E): CA 59.112 59.112 59.626 -0.513 RESID 9 (E): CB 29.794 29.794 29.227 0.567 RESID 11 (A): N 122.712 122.712 118.761 3.951 RESID 11 (A): HA 4.206 4.206 4.336 -0.130 RESID 11 (A): CA 54.170 54.170 52.696 1.474 RESID 11 (A): CB 18.261 18.261 19.471 -1.210 RESID 11 (A): H 7.945 7.945 7.245 0.700 RESID 12 (Y): HA 4.121 4.121 4.543 -0.422 RESID 12 (Y): CA 59.166 59.166 58.435 0.731 RESID 12 (Y): CB 38.000 38.000 40.666 -2.666 RESID 13 (K): N 120.452 120.452 126.213 -5.761 RESID 13 (K): HA 4.040 4.040 4.661 -0.621 RESID 13 (K): CA 57.813 57.813 55.470 2.343 RESID 13 (K): CB 32.327 32.327 33.390 -1.063 RESID 13 (K): H 8.017 8.017 8.059 -0.042 RESID 14 (K): HA 4.154 4.154 4.256 -0.102 RESID 14 (K): CA 57.675 57.675 57.178 0.497 RESID 14 (K): CB 32.196 32.196 31.589 0.607 RESID 14 (K): H 8.011 8.011 8.721 -0.710 RESID 15 (A): HA 4.272 4.272 4.212 0.060 RESID 15 (A): C 179.056 179.056 176.556 2.500 RESID 15 (A): CA 53.971 53.971 52.235 1.736 RESID 15 (A): CB 18.684 18.684 17.821 0.863 RESID 16 (E): N 120.136 120.136 122.160 -2.024 RESID 16 (E): HA 4.215 4.215 4.256 -0.041 RESID 16 (E): C 179.176 179.176 177.481 1.695 RESID 16 (E): CA 58.499 58.499 57.609 0.890 RESID 16 (E): CB 29.915 29.915 30.616 -0.701 RESID 16 (E): H 8.599 8.599 8.246 0.353 RESID 17 (E): N 120.683 120.683 121.391 -0.708 RESID 17 (E): HA 4.074 4.074 4.068 0.006 RESID 17 (E): CA 58.104 58.104 59.403 -1.299 RESID 17 (E): CB 29.718 29.718 29.897 -0.179 RESID 17 (E): H 8.009 8.009 7.744 0.265 RESID 18 (L): HA 4.330 4.330 4.390 -0.060 RESID 18 (L): CA 54.498 54.498 54.690 -0.192 RESID 18 (L): CB 41.969 41.969 41.600 0.369 RESID 18 (L): H 7.614 7.614 8.075 -0.461 RESID 19 (N): HA 4.409 4.409 4.396 0.013 RESID 19 (N): C 174.609 174.609 174.188 0.421 RESID 19 (N): CA 53.676 53.676 54.385 -0.709 RESID 19 (N): CB 37.825 37.825 36.687 1.138 RESID 20 (Q): N 118.736 118.736 116.996 1.740 RESID 20 (Q): HA 4.460 4.460 4.553 -0.093 RESID 20 (Q): C 176.659 176.659 175.685 0.974 RESID 20 (Q): CA 54.688 54.688 55.017 -0.330 RESID 20 (Q): CB 28.164 28.164 30.103 -1.939 RESID 20 (Q): H 8.340 8.340 7.819 0.521 RESID 21 (G): N 111.864 111.864 110.515 1.349 RESID 21 (G): CA 47.053 47.053 45.478 1.575 RESID 21 (G): H 8.455 8.455 8.610 -0.155 RESID 23 (L): HA 4.263 4.263 4.207 0.056 RESID 23 (L): C 179.620 179.620 177.210 2.410 RESID 23 (L): CA 56.394 56.394 55.388 1.006 RESID 23 (L): CB 41.551 41.551 41.965 -0.415 RESID 24 (M): N 120.657 120.657 114.655 6.002 RESID 24 (M): HA 4.077 4.077 4.375 -0.298 RESID 24 (M): CB 34.035 34.035 34.634 -0.599 RESID 24 (M): H 8.219 8.219 7.311 0.908 RESID 25 (G): N 106.956 106.956 107.557 -0.601 RESID 25 (G): C 175.016 175.016 175.257 -0.241 RESID 25 (G): CA 47.771 47.771 46.533 1.238 RESID 25 (G): H 8.589 8.589 8.383 0.206 RESID 26 (R): N 119.970 119.970 123.012 -3.042 RESID 26 (R): HA 4.216 4.216 4.299 -0.083 RESID 26 (R): C 177.966 177.966 177.733 0.233 RESID 26 (R): CA 59.727 59.727 59.209 0.518 RESID 26 (R): CB 30.263 30.263 30.292 -0.029 RESID 26 (R): H 8.297 8.297 7.765 0.532 RESID 27 (A): N 121.499 121.499 122.170 -0.671 RESID 27 (A): HA 4.264 4.264 4.176 0.088 RESID 27 (A): C 179.878 179.878 179.945 -0.067 RESID 27 (A): CA 55.700 55.700 54.916 0.784 RESID 27 (A): CB 18.323 18.323 18.030 0.293 RESID 27 (A): H 7.816 7.816 8.344 -0.528 RESID 28 (L): N 117.285 117.285 118.963 -1.678 RESID 28 (L): HA 4.027 4.027 4.014 0.013 RESID 28 (L): C 178.158 178.158 179.317 -1.159 RESID 28 (L): CA 58.094 58.094 57.393 0.701 RESID 28 (L): CB 42.254 42.254 41.617 0.637 RESID 28 (L): H 8.066 8.066 8.058 0.008 RESID 29 (Y): N 119.594 119.594 120.545 -0.951 RESID 29 (Y): HA 3.994 3.994 4.363 -0.369 RESID 29 (Y): C 176.382 176.382 177.760 -1.378 RESID 29 (Y): CA 62.667 62.667 61.880 0.787 RESID 29 (Y): CB 38.910 38.910 38.626 0.284 RESID 29 (Y): H 8.568 8.568 8.014 0.554 RESID 30 (N): N 116.978 116.978 117.342 -0.364 RESID 30 (N): HA 4.261 4.261 4.277 -0.016 RESID 30 (N): C 178.521 178.521 177.725 0.796 RESID 30 (N): CA 55.924 55.924 56.709 -0.785 RESID 30 (N): CB 36.463 36.463 38.437 -1.974 RESID 30 (N): H 8.290 8.290 8.036 0.254 RESID 31 (I): N 122.107 122.107 119.820 2.287 RESID 31 (I): HA 3.357 3.357 3.726 -0.369 RESID 31 (I): C 178.007 178.007 177.436 0.571 RESID 31 (I): CA 66.197 66.197 65.051 1.146 RESID 31 (I): CB 37.686 37.686 37.431 0.255 RESID 31 (I): H 8.006 8.006 8.205 -0.199 RESID 32 (G): N 107.810 107.810 107.768 0.042 RESID 32 (G): C 175.187 175.187 175.567 -0.380 RESID 32 (G): CA 48.520 48.520 46.630 1.890 RESID 32 (G): H 7.880 7.880 7.837 0.043 RESID 33 (L): N 120.587 120.587 122.420 -1.833 RESID 33 (L): HA 4.056 4.056 4.060 -0.004 RESID 33 (L): C 180.635 180.635 179.140 1.495 RESID 33 (L): CA 58.151 58.151 57.685 0.466 RESID 33 (L): CB 41.677 41.677 41.541 0.136 RESID 33 (L): H 8.117 8.117 7.844 0.273 RESID 34 (E): N 120.332 120.332 118.863 1.469 RESID 34 (E): HA 3.973 3.973 3.977 -0.004 RESID 34 (E): C 179.479 179.479 179.293 0.186 RESID 34 (E): CA 58.862 58.862 59.351 -0.489 RESID 34 (E): CB 29.151 29.151 28.912 0.239 RESID 34 (E): H 7.763 7.763 7.671 0.092 RESID 35 (K): N 118.642 118.642 118.642 0.000 RESID 35 (K): HA 3.913 3.913 3.950 -0.037 RESID 35 (K): C 179.149 179.149 178.935 0.214 RESID 35 (K): CA 57.842 57.842 59.181 -1.339 RESID 35 (K): CB 30.714 30.714 31.925 -1.211 RESID 35 (K): H 8.573 8.573 7.461 1.112 RESID 36 (N): N 119.047 119.047 117.455 1.592 RESID 36 (N): HA 4.308 4.308 4.495 -0.187 RESID 36 (N): C 179.782 179.782 177.444 2.338 RESID 36 (N): CA 55.659 55.659 55.842 -0.183 RESID 36 (N): CB 38.192 38.192 38.484 -0.292 RESID 36 (N): H 8.348 8.348 8.137 0.211 RESID 37 (K): N 121.477 121.477 118.554 2.923 RESID 37 (K): HA 4.084 4.084 4.144 -0.060 RESID 37 (K): C 177.938 177.938 178.197 -0.259 RESID 37 (K): CA 59.290 59.290 57.970 1.320 RESID 37 (K): CB 32.209 32.209 32.179 0.030 RESID 37 (K): H 7.956 7.956 8.021 -0.065 RESID 38 (M): N 114.976 114.976 114.910 0.066 RESID 38 (M): HA 4.519 4.519 4.516 0.003 RESID 38 (M): C 175.847 175.847 176.763 -0.916 RESID 38 (M): CA 55.264 55.264 55.664 -0.400 RESID 38 (M): CB 33.388 33.388 33.549 -0.161 RESID 38 (M): H 7.394 7.394 7.438 -0.044 RESID 39 (G): N 107.575 107.575 106.256 1.319 RESID 39 (G): C 174.994 174.994 175.354 -0.360 RESID 39 (G): CA 45.751 45.751 45.315 0.436 RESID 39 (G): H 7.906 7.906 7.630 0.276 RESID 40 (K): N 122.563 122.563 121.708 0.855 RESID 40 (K): HA 4.736 4.736 4.339 0.397 RESID 40 (K): C 175.847 175.847 175.810 0.037 RESID 40 (K): CA 53.380 53.380 55.047 -1.667 RESID 40 (K): CB 30.422 30.422 30.641 -0.219 RESID 40 (K): H 7.958 7.958 8.302 -0.344 RESID 41 (A): N 123.662 123.662 122.034 1.628 RESID 41 (A): HA 4.135 4.135 4.161 -0.026 RESID 41 (A): C 178.736 178.736 178.635 0.101 RESID 41 (A): CA 55.729 55.729 54.480 1.249 RESID 41 (A): CB 19.966 19.966 18.905 1.061 RESID 41 (A): H 7.487 7.487 7.644 -0.157 RESID 42 (R): N 118.612 118.612 118.619 -0.007 RESID 42 (R): HA 4.000 4.000 4.056 -0.056 RESID 42 (R): C 178.901 178.901 178.322 0.579 RESID 42 (R): CA 58.797 58.797 58.962 -0.165 RESID 42 (R): CB 28.874 28.874 29.604 -0.730 RESID 42 (R): H 8.864 8.864 8.572 0.292 RESID 43 (E): N 120.194 120.194 119.910 0.284 RESID 43 (E): HA 4.123 4.123 4.433 -0.310 RESID 43 (E): C 178.901 178.901 178.876 0.025 RESID 43 (E): CA 59.438 59.438 59.434 0.004 RESID 43 (E): CB 29.934 29.934 29.277 0.657 RESID 43 (E): H 8.062 8.062 7.813 0.249 RESID 44 (A): N 121.369 121.369 122.755 -1.386 RESID 44 (A): HA 3.573 3.573 3.746 -0.173 RESID 44 (A): C 177.911 177.911 179.008 -1.097 RESID 44 (A): CA 55.762 55.762 55.215 0.548 RESID 44 (A): CB 18.548 18.548 18.198 0.350 RESID 44 (A): H 8.627 8.627 7.660 0.967 RESID 45 (A): N 117.108 117.108 120.136 -3.028 RESID 45 (A): HA 4.085 4.085 4.213 -0.128 RESID 45 (A): C 178.078 178.078 179.873 -1.795 RESID 45 (A): CA 55.576 55.576 55.263 0.313 RESID 45 (A): CB 17.440 17.440 18.284 -0.844 RESID 45 (A): H 8.310 8.310 8.078 0.232 RESID 46 (E): N 115.941 115.941 119.363 -3.422 RESID 46 (E): HA 3.919 3.919 4.107 -0.188 RESID 46 (E): C 179.341 179.341 179.319 0.022 RESID 46 (E): CA 59.757 59.757 59.396 0.361 RESID 46 (E): CB 29.137 29.137 29.511 -0.374 RESID 46 (E): H 7.451 7.451 7.621 -0.170 RESID 47 (Y): N 117.925 117.925 119.547 -1.622 RESID 47 (Y): HA 3.845 3.845 4.151 -0.306 RESID 47 (Y): C 178.544 178.544 178.427 0.117 RESID 47 (Y): CA 64.664 64.664 61.734 2.930 RESID 47 (Y): CB 37.314 37.314 38.206 -0.892 RESID 47 (Y): H 7.746 7.746 7.726 0.020 RESID 48 (F): N 118.758 118.758 117.624 1.134 RESID 48 (F): HA 4.748 4.748 4.458 0.290 RESID 48 (F): C 178.227 178.227 178.212 0.015 RESID 48 (F): CA 59.553 59.553 60.396 -0.843 RESID 48 (F): CB 38.149 38.149 38.314 -0.165 RESID 48 (F): H 9.054 9.054 8.530 0.524 RESID 49 (F): N 120.234 120.234 122.028 -1.794 RESID 49 (F): HA 4.498 4.498 4.352 0.146 RESID 49 (F): C 176.645 176.645 177.251 -0.606 RESID 49 (F): CA 61.221 61.221 61.510 -0.289 RESID 49 (F): CB 40.289 40.289 39.141 1.148 RESID 49 (F): H 8.981 8.981 8.182 0.799 RESID 50 (R): N 117.925 117.925 118.572 -0.647 RESID 50 (R): HA 3.780 3.780 3.793 -0.013 RESID 50 (R): C 179.369 179.369 178.605 0.764 RESID 50 (R): CA 59.829 59.829 59.320 0.509 RESID 50 (R): CB 30.523 30.523 29.909 0.614 RESID 50 (R): H 8.450 8.450 8.442 0.008 RESID 51 (A): N 120.897 120.897 122.173 -1.276 RESID 51 (A): HA 3.716 3.716 4.033 -0.317 RESID 51 (A): C 177.085 177.085 179.010 -1.925 RESID 51 (A): CA 55.098 55.098 55.094 0.004 RESID 51 (A): CB 17.266 17.266 18.517 -1.250 RESID 51 (A): H 8.697 8.697 8.140 0.557 RESID 52 (A): N 120.007 120.007 121.012 -1.005 RESID 52 (A): HA 4.069 4.069 4.309 -0.240 RESID 52 (A): C 178.067 178.067 179.657 -1.590 RESID 52 (A): CA 56.108 56.108 55.086 1.022 RESID 52 (A): CB 17.253 17.253 18.761 -1.508 RESID 52 (A): H 8.483 8.483 7.906 0.577 RESID 53 (I): N 116.864 116.864 118.982 -2.118 RESID 53 (I): HA 3.183 3.183 3.056 0.127 RESID 53 (I): C 178.323 178.323 177.707 0.616 RESID 53 (I): CA 65.765 65.765 64.902 0.863 RESID 53 (I): CB 38.476 38.476 37.408 1.068 RESID 53 (I): H 8.033 8.033 7.732 0.301 RESID 54 (V): N 119.604 119.604 120.456 -0.852 RESID 54 (V): HA 3.491 3.491 3.570 -0.079 RESID 54 (V): C 178.200 178.200 178.410 -0.210 RESID 54 (V): CA 66.376 66.376 65.838 0.538 RESID 54 (V): CB 31.408 31.408 30.958 0.450 RESID 54 (V): H 7.126 7.126 7.581 -0.455 RESID 55 (F): N 118.386 118.386 118.145 0.241 RESID 55 (F): HA 4.536 4.536 4.101 0.435 RESID 55 (F): C 178.571 178.571 177.723 0.848 RESID 55 (F): CA 59.487 59.487 61.756 -2.269 RESID 55 (F): CB 38.157 38.157 37.843 0.314 RESID 55 (F): H 9.061 9.061 8.229 0.832 RESID 56 (Y): N 119.488 119.488 120.412 -0.924 RESID 56 (Y): HA 4.351 4.351 3.928 0.423 RESID 56 (Y): C 178.871 178.871 177.004 1.867 RESID 56 (Y): CA 59.494 59.494 61.326 -1.832 RESID 56 (Y): CB 37.803 37.803 38.356 -0.553 RESID 56 (Y): H 8.975 8.975 7.966 1.009 RESID 57 (K): N 121.083 121.083 117.016 4.067 RESID 57 (K): HA 3.463 3.463 3.621 -0.158 RESID 57 (K): C 178.103 178.103 177.996 0.107 RESID 57 (K): CA 58.845 58.845 58.436 0.409 RESID 57 (K): CB 31.725 31.725 32.001 -0.275 RESID 57 (K): H 7.753 7.753 7.500 0.253 RESID 58 (E): N 114.098 114.098 116.169 -2.071 RESID 58 (E): HA 4.157 4.157 4.278 -0.121 RESID 58 (E): C 175.655 175.655 176.114 -0.459 RESID 58 (E): CA 55.134 55.134 56.236 -1.101 RESID 58 (E): CB 29.640 29.640 29.751 -0.111 RESID 58 (E): H 7.849 7.849 7.746 0.103 RESID 59 (H): N 115.781 115.781 113.865 1.916 RESID 59 (H): HA 4.210 4.210 4.391 -0.181 RESID 59 (H): C 173.784 173.784 174.482 -0.698 RESID 59 (H): CA 56.411 56.411 56.935 -0.524 RESID 59 (H): CB 25.838 25.838 27.039 -1.201 RESID 59 (H): H 7.659 7.659 7.140 0.519 RESID 60 (D): N 118.780 118.780 120.106 -1.326 RESID 60 (D): HA 4.859 4.859 4.786 0.073 RESID 60 (D): C 175.847 175.847 176.622 -0.775 RESID 60 (D): CA 51.803 51.803 53.184 -1.381 RESID 60 (D): CB 40.131 40.131 40.518 -0.387 RESID 60 (D): H 8.660 8.660 8.291 0.369 RESID 61 (T): N 118.884 118.884 119.844 -0.960 RESID 61 (T): HA 3.763 3.763 3.934 -0.171 RESID 61 (T): C 175.886 175.886 175.771 0.115 RESID 61 (T): CA 66.159 66.159 67.172 -1.013 RESID 61 (T): CB 68.168 68.168 69.035 -0.867 RESID 61 (T): H 7.955 7.955 7.863 0.092 RESID 62 (D): N 121.668 121.668 121.250 0.418 RESID 62 (D): HA 4.262 4.262 4.332 -0.070 RESID 62 (D): C 178.461 178.461 178.368 0.093 RESID 62 (D): CA 57.449 57.449 57.353 0.096 RESID 62 (D): CB 40.935 40.935 40.134 0.801 RESID 62 (D): H 8.298 8.298 8.395 -0.097 RESID 63 (G): N 109.003 109.003 108.164 0.839 RESID 63 (G): C 175.517 175.517 175.408 0.109 RESID 63 (G): CA 46.059 46.059 46.024 0.035 RESID 63 (G): H 8.018 8.018 7.895 0.123 RESID 64 (L): N 122.504 122.504 122.383 0.121 RESID 64 (L): HA 4.082 4.082 4.119 -0.037 RESID 64 (L): C 177.333 177.333 178.652 -1.319 RESID 64 (L): CA 58.493 58.493 57.242 1.251 RESID 64 (L): CB 42.107 42.107 41.980 0.127 RESID 64 (L): H 8.073 8.073 7.540 0.533 RESID 65 (R): N 118.626 118.626 118.690 -0.064 RESID 65 (R): HA 3.892 3.892 3.880 0.012 RESID 65 (R): C 179.045 179.045 178.689 0.356 RESID 65 (R): CA 59.855 59.855 60.207 -0.352 RESID 65 (R): CB 29.935 29.935 29.816 0.119 RESID 65 (R): H 8.491 8.491 8.084 0.407 RESID 66 (R): N 119.009 119.009 119.304 -0.295 RESID 66 (R): HA 3.967 3.967 4.010 -0.043 RESID 66 (R): C 178.943 178.943 178.126 0.817 RESID 66 (R): CA 59.213 59.213 59.057 0.156 RESID 66 (R): CB 29.551 29.551 29.960 -0.409 RESID 66 (R): H 7.601 7.601 7.670 -0.069 RESID 67 (A): N 122.174 122.174 121.024 1.150 RESID 67 (A): HA 4.177 4.177 4.377 -0.200 RESID 67 (A): C 178.654 178.654 179.430 -0.776 RESID 67 (A): CA 56.094 56.094 54.766 1.328 RESID 67 (A): CB 17.879 17.879 18.364 -0.485 RESID 67 (A): H 8.681 8.681 7.945 0.736 RESID 68 (A): N 119.208 119.208 121.534 -2.326 RESID 68 (A): HA 3.951 3.951 4.008 -0.057 RESID 68 (A): C 179.562 179.562 179.439 0.123 RESID 68 (A): CA 55.565 55.565 54.952 0.613 RESID 68 (A): CB 17.841 17.841 18.338 -0.497 RESID 68 (A): H 9.060 9.060 8.087 0.973 RESID 69 (K): N 119.434 119.434 118.666 0.768 RESID 69 (K): HA 3.990 3.990 4.009 -0.019 RESID 69 (K): C 178.929 178.929 179.029 -0.100 RESID 69 (K): CA 59.535 59.535 58.897 0.638 RESID 69 (K): CB 32.110 32.110 31.881 0.229 RESID 69 (K): H 7.997 7.997 8.084 -0.087 RESID 70 (S): N 116.406 116.406 115.007 1.399 RESID 70 (S): HA 3.908 3.908 4.256 -0.348 RESID 70 (S): C 175.957 175.957 176.707 -0.750 RESID 70 (S): CA 62.776 62.776 60.472 2.304 RESID 70 (S): CB 60.389 60.389 62.094 -1.705 RESID 70 (S): H 8.105 8.105 7.599 0.506 RESID 71 (L): N 123.712 123.712 123.717 -0.005 RESID 71 (L): HA 4.081 4.081 4.204 -0.123 RESID 71 (L): C 176.893 176.893 178.546 -1.653 RESID 71 (L): CA 58.977 58.977 58.323 0.654 RESID 71 (L): CB 42.444 42.444 42.005 0.439 RESID 71 (L): H 8.315 8.315 7.994 0.321 RESID 72 (K): N 117.431 117.431 117.869 -0.438 RESID 72 (K): HA 3.862 3.862 3.977 -0.115 RESID 72 (K): C 179.617 179.617 179.024 0.593 RESID 72 (K): CA 59.540 59.540 59.776 -0.235 RESID 72 (K): CB 31.990 31.990 32.252 -0.262 RESID 72 (K): H 7.785 7.785 7.766 0.019 RESID 73 (E): N 117.402 117.402 119.622 -2.220 RESID 73 (E): HA 4.019 4.019 4.132 -0.113 RESID 73 (E): C 178.475 178.475 178.784 -0.309 RESID 73 (E): CA 58.645 58.645 58.940 -0.295 RESID 73 (E): CB 29.409 29.409 29.593 -0.184 RESID 73 (E): H 7.920 7.920 8.073 -0.153 RESID 74 (A): N 122.211 122.211 122.644 -0.433 RESID 74 (A): HA 4.319 4.319 4.463 -0.144 RESID 74 (A): C 178.839 178.839 179.484 -0.645 RESID 74 (A): CA 54.378 54.378 54.836 -0.458 RESID 74 (A): CB 17.530 17.530 18.967 -1.437 RESID 74 (A): H 8.010 8.010 7.753 0.257 RESID 75 (I): N 113.486 113.486 118.327 -4.841 RESID 75 (I): HA 3.415 3.415 3.836 -0.421 RESID 75 (I): C 177.333 177.333 178.905 -1.572 RESID 75 (I): CA 65.814 65.814 63.328 2.486 RESID 75 (I): CB 38.197 38.197 36.806 1.391 RESID 75 (I): H 7.405 7.405 8.015 -0.610 RESID 76 (T): N 105.977 105.977 112.181 -6.204 RESID 76 (T): HA 3.963 3.963 4.110 -0.147 RESID 76 (T): C 174.609 174.609 175.234 -0.625 RESID 76 (T): CA 63.773 63.773 64.426 -0.653 RESID 76 (T): CB 68.757 68.757 68.711 0.046 RESID 76 (T): H 7.217 7.217 7.911 -0.694 RESID 77 (A): N 122.534 122.534 123.067 -0.533 RESID 77 (A): HA 4.417 4.417 4.491 -0.074 RESID 77 (A): C 177.085 177.085 177.739 -0.654 RESID 77 (A): CA 51.628 51.628 51.635 -0.007 RESID 77 (A): CB 19.781 19.781 19.645 0.136 RESID 77 (A): H 7.486 7.486 7.179 0.307 RESID 78 (I): N 123.223 123.223 122.159 1.064 RESID 78 (I): HA 4.212 4.212 4.078 0.134 RESID 78 (I): C 174.939 174.939 174.063 0.876 RESID 78 (I): CA 59.798 59.798 59.579 0.219 RESID 78 (I): CB 39.616 39.616 37.962 1.654 RESID 78 (I): H 7.428 7.428 7.351 0.077 RESID 79 (P): HA 4.438 4.438 4.455 -0.017 RESID 79 (P): CA 64.085 64.085 62.964 1.121 RESID 79 (P): CB 32.309 32.309 32.103 0.206 RESID 83 (G): N 105.726 105.726 109.777 -4.051 RESID 83 (G): C 175.765 175.765 175.640 0.125 RESID 83 (G): CA 46.491 46.491 45.405 1.086 RESID 83 (G): H 7.613 7.613 8.503 -0.890 RESID 84 (R): HA 3.884 3.884 4.026 -0.142 RESID 84 (R): CA 60.321 60.321 58.252 2.069 RESID 84 (R): CB 30.827 30.827 29.850 0.977 RESID 86 (E): HA 3.984 3.984 4.377 -0.393 RESID 86 (E): C 179.163 179.163 178.824 0.339 RESID 86 (E): CA 59.196 59.196 58.892 0.304 RESID 86 (E): CB 28.928 28.928 28.553 0.375 RESID 86 (E): H 7.965 7.965 8.416 -0.451 RESID 87 (A): N 122.092 122.092 122.234 -0.142 RESID 87 (A): HA 4.199 4.199 3.874 0.325 RESID 87 (A): C 178.980 178.980 179.172 -0.192 RESID 87 (A): CA 54.669 54.669 54.988 -0.319 RESID 87 (A): CB 18.413 18.413 18.245 0.168 RESID 87 (A): H 8.108 8.108 7.839 0.269 RESID 88 (K): N 118.808 118.808 119.103 -0.295 RESID 88 (K): HA 3.893 3.893 4.007 -0.114 RESID 88 (K): C 179.341 179.341 178.922 0.419 RESID 88 (K): CA 60.003 60.003 58.991 1.012 RESID 88 (K): CB 32.226 32.226 32.166 0.060 RESID 88 (K): H 8.501 8.501 7.660 0.841 RESID 89 (E): N 119.454 119.454 118.649 0.805 RESID 89 (E): HA 3.995 3.995 3.963 0.032 RESID 89 (E): C 179.017 179.017 178.876 0.141 RESID 89 (E): CA 58.943 58.943 58.949 -0.006 RESID 89 (E): CB 28.832 28.832 29.337 -0.504 RESID 89 (E): H 7.544 7.544 7.490 0.054 RESID 90 (M): N 119.262 119.262 118.287 0.975 RESID 90 (M): HA 3.284 3.284 3.710 -0.426 RESID 90 (M): C 177.003 177.003 178.168 -1.165 RESID 90 (M): CA 59.168 59.168 58.586 0.582 RESID 90 (M): CB 33.468 33.468 31.856 1.612 RESID 90 (M): H 7.600 7.600 7.381 0.219 RESID 91 (A): N 120.041 120.041 121.593 -1.552 RESID 91 (A): HA 3.868 3.868 4.015 -0.147 RESID 91 (A): C 179.039 179.039 179.245 -0.206 RESID 91 (A): CA 55.030 55.030 55.073 -0.043 RESID 91 (A): CB 18.084 18.084 18.040 0.045 RESID 91 (A): H 8.212 8.212 7.711 0.501 RESID 92 (K): N 118.442 118.442 118.142 0.300 RESID 92 (K): HA 3.922 3.922 4.272 -0.350 RESID 92 (K): C 178.874 178.874 179.111 -0.237 RESID 92 (K): CA 59.121 59.121 59.056 0.065 RESID 92 (K): CB 32.243 32.243 32.171 0.072 RESID 92 (K): H 7.819 7.819 7.588 0.231 RESID 93 (K): N 119.228 119.228 118.693 0.535 RESID 93 (K): HA 3.577 3.577 3.591 -0.014 RESID 93 (K): C 176.618 176.618 178.125 -1.507 RESID 93 (K): CA 58.126 58.126 58.550 -0.424 RESID 93 (K): CB 31.145 31.145 31.574 -0.429 RESID 93 (K): H 7.449 7.449 7.349 0.100 RESID 94 (A): N 117.825 117.825 121.233 -3.408 RESID 94 (A): HA 3.781 3.781 4.052 -0.271 RESID 94 (A): C 178.736 178.736 179.583 -0.847 RESID 94 (A): CA 54.878 54.878 55.137 -0.259 RESID 94 (A): CB 17.243 17.243 18.396 -1.153 RESID 94 (A): H 7.698 7.698 7.612 0.086 RESID 95 (E): N 115.361 115.361 118.425 -3.064 RESID 95 (E): HA 3.909 3.909 3.953 -0.044 RESID 95 (E): C 178.984 178.984 179.226 -0.242 RESID 95 (E): CA 59.380 59.380 59.419 -0.039 RESID 95 (E): CB 29.476 29.476 29.401 0.075 RESID 95 (E): H 7.907 7.907 7.640 0.267 RESID 96 (E): N 121.608 121.608 119.747 1.861 RESID 96 (E): HA 3.949 3.949 4.037 -0.088 RESID 96 (E): C 180.249 180.249 179.102 1.147 RESID 96 (E): CA 59.197 59.197 59.040 0.157 RESID 96 (E): CB 28.880 28.880 29.061 -0.181 RESID 96 (E): H 7.815 7.815 7.692 0.123 RESID 97 (W): N 122.511 122.511 119.207 3.304 RESID 97 (W): HA 4.398 4.398 4.250 0.148 RESID 97 (W): C 178.007 178.007 178.741 -0.734 RESID 97 (W): CA 57.736 57.736 59.009 -1.273 RESID 97 (W): CB 27.978 27.978 28.116 -0.138 RESID 97 (W): H 8.069 8.069 8.179 -0.110 RESID 98 (L): N 119.235 119.235 121.254 -2.019 RESID 98 (L): HA 4.083 4.083 4.117 -0.034 RESID 98 (L): C 178.599 178.599 178.621 -0.022 RESID 98 (L): CA 57.654 57.654 58.121 -0.467 RESID 98 (L): CB 41.965 41.965 41.429 0.536 RESID 98 (L): H 8.077 8.077 7.727 0.350 RESID 99 (Q): N 117.609 117.609 117.034 0.575 RESID 99 (Q): HA 4.116 4.116 4.058 0.058 RESID 99 (Q): C 177.636 177.636 177.599 0.037 RESID 99 (Q): CA 57.720 57.720 57.928 -0.208 RESID 99 (Q): CB 28.246 28.246 28.236 0.010 RESID 99 (Q): H 8.077 8.077 7.689 0.388 RESID 100 (A): N 122.106 122.106 121.225 0.881 RESID 100 (A): HA 4.305 4.305 4.236 0.069 RESID 100 (A): C 179.424 179.424 179.700 -0.276 RESID 100 (A): CA 54.053 54.053 54.284 -0.231 RESID 100 (A): CB 18.553 18.553 19.216 -0.663 RESID 100 (A): H 7.944 7.944 7.530 0.414 RESID 101 (E): N 117.817 117.817 116.795 1.022 RESID 101 (E): HA 4.356 4.356 4.317 0.039 RESID 101 (E): C 177.415 177.415 177.588 -0.173 RESID 101 (E): CA 57.013 57.013 57.621 -0.608 RESID 101 (E): CB 30.399 30.399 30.231 0.168 RESID 101 (E): H 8.162 8.162 8.130 0.032 RESID 102 (Q): N 118.194 118.194 119.299 -1.105 RESID 102 (Q): HA 4.334 4.334 4.382 -0.048 RESID 102 (Q): C 175.755 175.755 175.497 0.258 RESID 102 (Q): CA 56.327 56.327 55.522 0.805 RESID 102 (Q): CB 29.294 29.294 27.851 1.443 RESID 102 (Q): H 8.094 8.094 7.973 0.121 RESID 103 (N): N 119.032 119.032 123.091 -4.059 RESID 103 (N): HA 4.790 4.790 4.858 -0.068 RESID 103 (N): C 173.949 173.949 173.755 0.194 RESID 103 (N): CA 53.029 53.029 53.236 -0.207 RESID 103 (N): CB 39.050 39.050 40.532 -1.482 RESID 103 (N): H 8.149 8.149 8.389 -0.240 N HA C CA CB H RESID 3 (E): 0.510 0.192 ----- -0.482 -0.450 0.280 RESID 4 (N): ----- 0.205 -0.891 -0.603 0.199 ----- RESID 5 (I): -0.486 0.162 ----- -0.558 -0.117 0.862 RESID 6 (A): 2.118 0.273 ----- -0.879 0.261 0.419 RESID 7 (K): ----- 0.003 -0.027 0.349 -0.097 ----- RESID 8 (F): 3.558 0.254 -0.060 -0.145 0.831 0.548 RESID 9 (E): ----- -0.046 ----- -0.513 0.567 ----- RESID 11 (A): 3.951 -0.130 ----- 1.474 -1.210 0.700 RESID 12 (Y): ----- -0.422 ----- 0.731 -2.666 ----- RESID 13 (K): -5.761 -0.621 ----- 2.343 -1.063 -0.042 RESID 14 (K): ----- -0.102 ----- 0.497 0.607 -0.710 RESID 15 (A): ----- 0.060 2.500 1.736 0.863 ----- RESID 16 (E): -2.024 -0.041 1.695 0.890 -0.701 0.353 RESID 17 (E): -0.708 0.006 ----- -1.299 -0.179 0.265 RESID 18 (L): ----- -0.060 ----- -0.192 0.369 -0.461 RESID 19 (N): ----- 0.013 0.421 -0.709 1.138 ----- RESID 20 (Q): 1.740 -0.093 0.974 -0.330 -1.939 0.521 RESID 21 (G): 1.349 ----- ----- 1.575 ----- -0.155 RESID 23 (L): ----- 0.056 2.410 1.006 -0.415 ----- RESID 24 (M): 6.002 -0.298 ----- ----- -0.599 0.908 RESID 25 (G): -0.601 ----- -0.241 1.238 ----- 0.206 RESID 26 (R): -3.042 -0.083 0.233 0.518 -0.029 0.532 RESID 27 (A): -0.671 0.088 -0.067 0.784 0.293 -0.528 RESID 28 (L): -1.678 0.013 -1.159 0.701 0.637 0.008 RESID 29 (Y): -0.951 -0.369 -1.378 0.787 0.284 0.554 RESID 30 (N): -0.364 -0.016 0.796 -0.785 -1.974 0.254 RESID 31 (I): 2.287 -0.369 0.571 1.146 0.255 -0.199 RESID 32 (G): 0.042 ----- -0.380 1.890 ----- 0.043 RESID 33 (L): -1.833 -0.004 1.495 0.466 0.136 0.273 RESID 34 (E): 1.469 -0.004 0.186 -0.489 0.239 0.092 RESID 35 (K): 0.000 -0.037 0.214 -1.339 -1.211 1.112 RESID 36 (N): 1.592 -0.187 2.338 -0.183 -0.292 0.211 RESID 37 (K): 2.923 -0.060 -0.259 1.320 0.030 -0.065 RESID 38 (M): 0.066 0.003 -0.916 -0.400 -0.161 -0.044 RESID 39 (G): 1.319 ----- -0.360 0.436 ----- 0.276 RESID 40 (K): 0.855 0.397 0.037 -1.667 -0.219 -0.344 RESID 41 (A): 1.628 -0.026 0.101 1.249 1.061 -0.157 RESID 42 (R): -0.007 -0.056 0.579 -0.165 -0.730 0.292 RESID 43 (E): 0.284 -0.310 0.025 0.004 0.657 0.249 RESID 44 (A): -1.386 -0.173 -1.097 0.548 0.350 0.967 RESID 45 (A): -3.028 -0.128 -1.795 0.313 -0.844 0.232 RESID 46 (E): -3.422 -0.188 0.022 0.361 -0.374 -0.170 RESID 47 (Y): -1.622 -0.306 0.117 2.930 -0.892 0.020 RESID 48 (F): 1.134 0.290 0.015 -0.843 -0.165 0.524 RESID 49 (F): -1.794 0.146 -0.606 -0.289 1.148 0.799 RESID 50 (R): -0.647 -0.013 0.764 0.509 0.614 0.008 RESID 51 (A): -1.276 -0.317 -1.925 0.004 -1.250 0.557 RESID 52 (A): -1.005 -0.240 -1.590 1.022 -1.508 0.577 RESID 53 (I): -2.118 0.127 0.616 0.863 1.068 0.301 RESID 54 (V): -0.852 -0.079 -0.210 0.538 0.450 -0.455 RESID 55 (F): 0.241 0.435 0.848 -2.269 0.314 0.832 RESID 56 (Y): -0.924 0.423 1.867 -1.832 -0.553 1.009 RESID 57 (K): 4.067 -0.158 0.107 0.409 -0.275 0.253 RESID 58 (E): -2.071 -0.121 -0.459 -1.101 -0.111 0.103 RESID 59 (H): 1.916 -0.181 -0.698 -0.524 -1.201 0.519 RESID 60 (D): -1.326 0.073 -0.775 -1.381 -0.387 0.369 RESID 61 (T): -0.960 -0.171 0.115 -1.013 -0.867 0.092 RESID 62 (D): 0.418 -0.070 0.093 0.096 0.801 -0.097 RESID 63 (G): 0.839 ----- 0.109 0.035 ----- 0.123 RESID 64 (L): 0.121 -0.037 -1.319 1.251 0.127 0.533 RESID 65 (R): -0.064 0.012 0.356 -0.352 0.119 0.407 RESID 66 (R): -0.295 -0.043 0.817 0.156 -0.409 -0.069 RESID 67 (A): 1.150 -0.200 -0.776 1.328 -0.485 0.736 RESID 68 (A): -2.326 -0.057 0.123 0.613 -0.497 0.973 RESID 69 (K): 0.768 -0.019 -0.100 0.638 0.229 -0.087 RESID 70 (S): 1.399 -0.348 -0.750 2.304 -1.705 0.506 RESID 71 (L): -0.005 -0.123 -1.653 0.654 0.439 0.321 RESID 72 (K): -0.438 -0.115 0.593 -0.235 -0.262 0.019 RESID 73 (E): -2.220 -0.113 -0.309 -0.295 -0.184 -0.153 RESID 74 (A): -0.433 -0.144 -0.645 -0.458 -1.437 0.257 RESID 75 (I): -4.841 -0.421 -1.572 2.486 1.391 -0.610 RESID 76 (T): -6.204 -0.147 -0.625 -0.653 0.046 -0.694 RESID 77 (A): -0.533 -0.074 -0.654 -0.007 0.136 0.307 RESID 78 (I): 1.064 0.134 0.876 0.219 1.654 0.077 RESID 79 (P): ----- -0.017 ----- 1.121 0.206 ----- RESID 83 (G): -4.051 ----- 0.125 1.086 ----- -0.890 RESID 84 (R): ----- -0.142 ----- 2.069 0.977 ----- RESID 86 (E): ----- -0.393 0.339 0.304 0.375 -0.451 RESID 87 (A): -0.142 0.325 -0.192 -0.319 0.168 0.269 RESID 88 (K): -0.295 -0.114 0.419 1.012 0.060 0.841 RESID 89 (E): 0.805 0.032 0.141 -0.006 -0.504 0.054 RESID 90 (M): 0.975 -0.426 -1.165 0.582 1.612 0.219 RESID 91 (A): -1.552 -0.147 -0.206 -0.043 0.045 0.501 RESID 92 (K): 0.300 -0.350 -0.237 0.065 0.072 0.231 RESID 93 (K): 0.535 -0.014 -1.507 -0.424 -0.429 0.100 RESID 94 (A): -3.408 -0.271 -0.847 -0.259 -1.153 0.086 RESID 95 (E): -3.064 -0.044 -0.242 -0.039 0.075 0.267 RESID 96 (E): 1.861 -0.088 1.147 0.157 -0.181 0.123 RESID 97 (W): 3.304 0.148 -0.734 -1.273 -0.138 -0.110 RESID 98 (L): -2.019 -0.034 -0.022 -0.467 0.536 0.350 RESID 99 (Q): 0.575 0.058 0.037 -0.208 0.010 0.388 RESID 100 (A): 0.881 0.069 -0.276 -0.231 -0.663 0.414 RESID 101 (E): 1.022 0.039 -0.173 -0.608 0.168 0.032 RESID 102 (Q): -1.105 -0.048 0.258 0.805 1.443 0.121 RESID 103 (N): -4.059 -0.068 0.194 -0.207 -1.482 -0.240 DATA CS_STAT_INFO N RMS: 2.135 ppm Count: 83 Average Difference: 0.272 +/- 2.130 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 102 Average Difference: 0.081 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 82 Average Difference: 0.045 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 95 Average Difference: -0.216 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 0.824 ppm Count: 90 Average Difference: 0.110 +/- 0.821 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 86 Average Difference: -0.205 +/- 0.408 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.292 0.282 RESID 2 (D): C 176.630 176.630 177.866 -1.236 RESID 2 (D): CA 55.042 55.042 56.707 -1.665 RESID 2 (D): CB 40.901 40.901 40.043 0.858 RESID 3 (E): N 121.683 121.683 119.948 1.735 RESID 3 (E): HA 4.180 4.180 3.973 0.207 RESID 3 (E): CA 57.896 57.896 59.234 -1.338 RESID 3 (E): CB 29.407 29.407 29.306 0.101 RESID 3 (E): H 8.889 8.889 8.672 0.217 RESID 4 (N): HA 4.445 4.445 4.139 0.306 RESID 4 (N): C 176.095 176.095 177.720 -1.625 RESID 4 (N): CA 54.645 54.645 55.552 -0.907 RESID 4 (N): CB 37.806 37.806 37.948 -0.142 RESID 5 (I): N 119.355 119.355 120.580 -1.225 RESID 5 (I): HA 3.877 3.877 3.673 0.204 RESID 5 (I): CA 64.081 64.081 65.746 -1.665 RESID 5 (I): CB 37.691 37.691 37.677 0.014 RESID 5 (I): H 8.018 8.018 7.837 0.181 RESID 6 (A): N 123.430 123.430 121.225 2.205 RESID 6 (A): HA 4.249 4.249 4.020 0.229 RESID 6 (A): CA 54.171 54.171 54.864 -0.693 RESID 6 (A): CB 18.244 18.244 18.298 -0.054 RESID 6 (A): H 8.041 8.041 7.849 0.192 RESID 7 (K): HA 4.030 4.030 4.003 0.027 RESID 7 (K): C 178.778 178.778 179.114 -0.336 RESID 7 (K): CA 58.754 58.754 59.050 -0.296 RESID 7 (K): CB 32.013 32.013 32.228 -0.215 RESID 8 (F): N 120.439 120.439 116.971 3.468 RESID 8 (F): HA 4.674 4.674 4.426 0.248 RESID 8 (F): C 177.470 177.470 178.102 -0.632 RESID 8 (F): CA 59.155 59.155 58.957 0.198 RESID 8 (F): CB 39.276 39.276 38.336 0.940 RESID 8 (F): H 7.908 7.908 7.891 0.017 RESID 9 (E): HA 4.129 4.129 4.298 -0.169 RESID 9 (E): CA 59.112 59.112 58.644 0.468 RESID 9 (E): CB 29.794 29.794 29.333 0.461 RESID 11 (A): N 122.712 122.712 119.603 3.109 RESID 11 (A): HA 4.206 4.206 4.465 -0.259 RESID 11 (A): CA 54.170 54.170 52.034 2.136 RESID 11 (A): CB 18.261 18.261 20.032 -1.771 RESID 11 (A): H 7.945 7.945 7.438 0.507 RESID 12 (Y): HA 4.121 4.121 4.418 -0.297 RESID 12 (Y): CA 59.166 59.166 58.488 0.678 RESID 12 (Y): CB 38.000 38.000 40.510 -2.510 RESID 13 (K): N 120.452 120.452 117.022 3.430 RESID 13 (K): HA 4.040 4.040 3.480 0.560 RESID 13 (K): CA 57.813 57.813 58.460 -0.647 RESID 13 (K): CB 32.327 32.327 31.199 1.128 RESID 13 (K): H 8.017 8.017 7.434 0.583 RESID 14 (K): HA 4.154 4.154 4.180 -0.026 RESID 14 (K): CA 57.675 57.675 55.535 2.139 RESID 14 (K): CB 32.196 32.196 31.542 0.654 RESID 14 (K): H 8.011 8.011 8.056 -0.045 RESID 15 (A): HA 4.272 4.272 4.771 -0.499 RESID 15 (A): C 179.056 179.056 177.707 1.349 RESID 15 (A): CA 53.971 53.971 52.828 1.143 RESID 15 (A): CB 18.684 18.684 20.137 -1.453 RESID 16 (E): N 120.136 120.136 117.593 2.543 RESID 16 (E): HA 4.215 4.215 4.453 -0.238 RESID 16 (E): C 179.176 179.176 175.372 3.804 RESID 16 (E): CA 58.499 58.499 56.547 1.952 RESID 16 (E): CB 29.915 29.915 30.670 -0.755 RESID 16 (E): H 8.599 8.599 7.969 0.630 RESID 17 (E): N 120.683 120.683 119.185 1.498 RESID 17 (E): HA 4.074 4.074 3.923 0.151 RESID 17 (E): CA 58.104 58.104 58.504 -0.400 RESID 17 (E): CB 29.718 29.718 28.775 0.943 RESID 17 (E): H 8.009 8.009 8.446 -0.437 RESID 18 (L): HA 4.330 4.330 4.337 -0.007 RESID 18 (L): CA 54.498 54.498 54.044 0.454 RESID 18 (L): CB 41.969 41.969 41.801 0.168 RESID 18 (L): H 7.614 7.614 7.925 -0.311 RESID 19 (N): HA 4.409 4.409 4.598 -0.189 RESID 19 (N): C 174.609 174.609 175.129 -0.520 RESID 19 (N): CA 53.676 53.676 53.334 0.342 RESID 19 (N): CB 37.825 37.825 37.503 0.322 RESID 20 (Q): N 118.736 118.736 122.769 -4.033 RESID 20 (Q): HA 4.460 4.460 4.150 0.310 RESID 20 (Q): C 176.659 176.659 176.709 -0.050 RESID 20 (Q): CA 54.688 54.688 57.862 -3.174 RESID 20 (Q): CB 28.164 28.164 29.017 -0.853 RESID 20 (Q): H 8.340 8.340 8.333 0.007 RESID 21 (G): N 111.864 111.864 105.291 6.573 RESID 21 (G): CA 47.053 47.053 44.892 2.161 RESID 21 (G): H 8.455 8.455 7.993 0.462 RESID 23 (L): HA 4.263 4.263 4.251 0.012 RESID 23 (L): C 179.620 179.620 177.332 2.288 RESID 23 (L): CA 56.394 56.394 55.589 0.805 RESID 23 (L): CB 41.551 41.551 41.933 -0.382 RESID 24 (M): N 120.657 120.657 115.176 5.481 RESID 24 (M): HA 4.077 4.077 4.697 -0.620 RESID 24 (M): CB 34.035 34.035 35.407 -1.371 RESID 24 (M): H 8.219 8.219 7.641 0.578 RESID 25 (G): N 106.956 106.956 107.530 -0.574 RESID 25 (G): C 175.016 175.016 175.159 -0.143 RESID 25 (G): CA 47.771 47.771 46.279 1.492 RESID 25 (G): H 8.589 8.589 8.632 -0.043 RESID 26 (R): N 119.970 119.970 123.644 -3.674 RESID 26 (R): HA 4.216 4.216 4.382 -0.166 RESID 26 (R): C 177.966 177.966 177.753 0.213 RESID 26 (R): CA 59.727 59.727 59.530 0.197 RESID 26 (R): CB 30.263 30.263 30.168 0.095 RESID 26 (R): H 8.297 8.297 7.878 0.419 RESID 27 (A): N 121.499 121.499 121.574 -0.075 RESID 27 (A): HA 4.264 4.264 4.286 -0.022 RESID 27 (A): C 179.878 179.878 179.360 0.518 RESID 27 (A): CA 55.700 55.700 54.833 0.867 RESID 27 (A): CB 18.323 18.323 17.941 0.382 RESID 27 (A): H 7.816 7.816 8.408 -0.592 RESID 28 (L): N 117.285 117.285 118.139 -0.854 RESID 28 (L): HA 4.027 4.027 3.809 0.218 RESID 28 (L): C 178.158 178.158 178.569 -0.411 RESID 28 (L): CA 58.094 58.094 56.827 1.267 RESID 28 (L): CB 42.254 42.254 41.889 0.365 RESID 28 (L): H 8.066 8.066 7.569 0.497 RESID 29 (Y): N 119.594 119.594 120.386 -0.792 RESID 29 (Y): HA 3.994 3.994 4.375 -0.381 RESID 29 (Y): C 176.382 176.382 177.438 -1.056 RESID 29 (Y): CA 62.667 62.667 62.059 0.607 RESID 29 (Y): CB 38.910 38.910 38.464 0.446 RESID 29 (Y): H 8.568 8.568 8.243 0.325 RESID 30 (N): N 116.978 116.978 117.712 -0.734 RESID 30 (N): HA 4.261 4.261 4.148 0.113 RESID 30 (N): C 178.521 178.521 177.481 1.040 RESID 30 (N): CA 55.924 55.924 56.216 -0.292 RESID 30 (N): CB 36.463 36.463 38.064 -1.601 RESID 30 (N): H 8.290 8.290 7.742 0.548 RESID 31 (I): N 122.107 122.107 120.173 1.934 RESID 31 (I): HA 3.357 3.357 3.830 -0.473 RESID 31 (I): C 178.007 178.007 177.749 0.258 RESID 31 (I): CA 66.197 66.197 65.327 0.870 RESID 31 (I): CB 37.686 37.686 37.727 -0.041 RESID 31 (I): H 8.006 8.006 7.627 0.379 RESID 32 (G): N 107.810 107.810 107.844 -0.034 RESID 32 (G): C 175.187 175.187 175.712 -0.525 RESID 32 (G): CA 48.520 48.520 46.682 1.838 RESID 32 (G): H 7.880 7.880 7.758 0.122 RESID 33 (L): N 120.587 120.587 120.775 -0.188 RESID 33 (L): HA 4.056 4.056 4.056 0.000 RESID 33 (L): C 180.635 180.635 178.934 1.701 RESID 33 (L): CA 58.151 58.151 57.626 0.526 RESID 33 (L): CB 41.677 41.677 41.677 0.000 RESID 33 (L): H 8.117 8.117 8.068 0.049 RESID 34 (E): N 120.332 120.332 117.981 2.351 RESID 34 (E): HA 3.973 3.973 4.148 -0.175 RESID 34 (E): C 179.479 179.479 178.971 0.508 RESID 34 (E): CA 58.862 58.862 58.778 0.084 RESID 34 (E): CB 29.151 29.151 28.803 0.348 RESID 34 (E): H 7.763 7.763 7.634 0.129 RESID 35 (K): N 118.642 118.642 119.516 -0.874 RESID 35 (K): HA 3.913 3.913 3.899 0.014 RESID 35 (K): C 179.149 179.149 178.334 0.815 RESID 35 (K): CA 57.842 57.842 58.785 -0.943 RESID 35 (K): CB 30.714 30.714 31.701 -0.987 RESID 35 (K): H 8.573 8.573 7.474 1.099 RESID 36 (N): N 119.047 119.047 116.708 2.339 RESID 36 (N): HA 4.308 4.308 4.478 -0.170 RESID 36 (N): C 179.782 179.782 177.780 2.002 RESID 36 (N): CA 55.659 55.659 55.575 0.084 RESID 36 (N): CB 38.192 38.192 38.230 -0.038 RESID 36 (N): H 8.348 8.348 7.795 0.553 RESID 37 (K): N 121.477 121.477 120.338 1.139 RESID 37 (K): HA 4.084 4.084 4.142 -0.058 RESID 37 (K): C 177.938 177.938 177.659 0.279 RESID 37 (K): CA 59.290 59.290 58.384 0.906 RESID 37 (K): CB 32.209 32.209 32.036 0.173 RESID 37 (K): H 7.956 7.956 7.875 0.081 RESID 38 (M): N 114.976 114.976 116.473 -1.497 RESID 38 (M): HA 4.519 4.519 4.471 0.048 RESID 38 (M): C 175.847 175.847 176.658 -0.811 RESID 38 (M): CA 55.264 55.264 55.608 -0.344 RESID 38 (M): CB 33.388 33.388 32.821 0.567 RESID 38 (M): H 7.394 7.394 7.390 0.004 RESID 39 (G): N 107.575 107.575 107.663 -0.088 RESID 39 (G): C 174.994 174.994 174.715 0.279 RESID 39 (G): CA 45.751 45.751 45.504 0.247 RESID 39 (G): H 7.906 7.906 7.646 0.260 RESID 40 (K): N 122.563 122.563 122.903 -0.340 RESID 40 (K): HA 4.736 4.736 4.368 0.368 RESID 40 (K): C 175.847 175.847 175.620 0.227 RESID 40 (K): CA 53.380 53.380 54.436 -1.056 RESID 40 (K): CB 30.422 30.422 30.883 -0.461 RESID 40 (K): H 7.958 7.958 7.827 0.131 RESID 41 (A): N 123.662 123.662 124.202 -0.540 RESID 41 (A): HA 4.135 4.135 4.074 0.061 RESID 41 (A): C 178.736 178.736 178.635 0.101 RESID 41 (A): CA 55.729 55.729 54.835 0.894 RESID 41 (A): CB 19.966 19.966 18.870 1.096 RESID 41 (A): H 7.487 7.487 7.952 -0.465 RESID 42 (R): N 118.612 118.612 118.871 -0.259 RESID 42 (R): HA 4.000 4.000 4.011 -0.011 RESID 42 (R): C 178.901 178.901 177.894 1.007 RESID 42 (R): CA 58.797 58.797 59.169 -0.372 RESID 42 (R): CB 28.874 28.874 29.650 -0.776 RESID 42 (R): H 8.864 8.864 8.638 0.226 RESID 43 (E): N 120.194 120.194 120.011 0.183 RESID 43 (E): HA 4.123 4.123 3.997 0.126 RESID 43 (E): C 178.901 178.901 178.201 0.700 RESID 43 (E): CA 59.438 59.438 59.430 0.008 RESID 43 (E): CB 29.934 29.934 28.890 1.044 RESID 43 (E): H 8.062 8.062 8.524 -0.462 RESID 44 (A): N 121.369 121.369 122.074 -0.705 RESID 44 (A): HA 3.573 3.573 3.714 -0.141 RESID 44 (A): C 177.911 177.911 178.895 -0.984 RESID 44 (A): CA 55.762 55.762 54.689 1.073 RESID 44 (A): CB 18.548 18.548 18.164 0.384 RESID 44 (A): H 8.627 8.627 7.808 0.819 RESID 45 (A): N 117.108 117.108 120.779 -3.671 RESID 45 (A): HA 4.085 4.085 4.078 0.007 RESID 45 (A): C 178.078 178.078 179.786 -1.708 RESID 45 (A): CA 55.576 55.576 55.109 0.467 RESID 45 (A): CB 17.440 17.440 18.197 -0.756 RESID 45 (A): H 8.310 8.310 7.716 0.594 RESID 46 (E): N 115.941 115.941 119.453 -3.512 RESID 46 (E): HA 3.919 3.919 4.173 -0.254 RESID 46 (E): C 179.341 179.341 179.573 -0.232 RESID 46 (E): CA 59.757 59.757 59.516 0.241 RESID 46 (E): CB 29.137 29.137 29.468 -0.331 RESID 46 (E): H 7.451 7.451 8.018 -0.567 RESID 47 (Y): N 117.925 117.925 118.572 -0.647 RESID 47 (Y): HA 3.845 3.845 4.274 -0.429 RESID 47 (Y): C 178.544 178.544 178.658 -0.114 RESID 47 (Y): CA 64.664 64.664 60.114 4.550 RESID 47 (Y): CB 37.314 37.314 37.862 -0.548 RESID 47 (Y): H 7.746 7.746 7.954 -0.208 RESID 48 (F): N 118.758 118.758 119.346 -0.588 RESID 48 (F): HA 4.748 4.748 4.444 0.304 RESID 48 (F): C 178.227 178.227 178.140 0.087 RESID 48 (F): CA 59.553 59.553 59.568 -0.015 RESID 48 (F): CB 38.149 38.149 38.192 -0.043 RESID 48 (F): H 9.054 9.054 8.171 0.883 RESID 49 (F): N 120.234 120.234 122.242 -2.008 RESID 49 (F): HA 4.498 4.498 4.336 0.162 RESID 49 (F): C 176.645 176.645 177.112 -0.467 RESID 49 (F): CA 61.221 61.221 61.791 -0.570 RESID 49 (F): CB 40.289 40.289 39.220 1.069 RESID 49 (F): H 8.981 8.981 8.621 0.360 RESID 50 (R): N 117.925 117.925 118.406 -0.481 RESID 50 (R): HA 3.780 3.780 3.752 0.028 RESID 50 (R): C 179.369 179.369 178.570 0.799 RESID 50 (R): CA 59.829 59.829 59.243 0.586 RESID 50 (R): CB 30.523 30.523 29.792 0.731 RESID 50 (R): H 8.450 8.450 8.272 0.178 RESID 51 (A): N 120.897 120.897 122.041 -1.144 RESID 51 (A): HA 3.716 3.716 3.818 -0.102 RESID 51 (A): C 177.085 177.085 178.711 -1.626 RESID 51 (A): CA 55.098 55.098 54.923 0.175 RESID 51 (A): CB 17.266 17.266 18.430 -1.164 RESID 51 (A): H 8.697 8.697 8.024 0.673 RESID 52 (A): N 120.007 120.007 121.044 -1.037 RESID 52 (A): HA 4.069 4.069 4.322 -0.253 RESID 52 (A): C 178.067 178.067 179.654 -1.587 RESID 52 (A): CA 56.108 56.108 55.056 1.052 RESID 52 (A): CB 17.253 17.253 18.684 -1.431 RESID 52 (A): H 8.483 8.483 7.790 0.693 RESID 53 (I): N 116.864 116.864 118.780 -1.916 RESID 53 (I): HA 3.183 3.183 2.942 0.241 RESID 53 (I): C 178.323 178.323 177.507 0.816 RESID 53 (I): CA 65.765 65.765 65.130 0.635 RESID 53 (I): CB 38.476 38.476 37.494 0.982 RESID 53 (I): H 8.033 8.033 7.762 0.271 RESID 54 (V): N 119.604 119.604 120.109 -0.505 RESID 54 (V): HA 3.491 3.491 3.388 0.103 RESID 54 (V): C 178.200 178.200 178.261 -0.061 RESID 54 (V): CA 66.376 66.376 66.418 -0.042 RESID 54 (V): CB 31.408 31.408 31.356 0.052 RESID 54 (V): H 7.126 7.126 7.115 0.011 RESID 55 (F): N 118.386 118.386 117.606 0.780 RESID 55 (F): HA 4.536 4.536 4.114 0.422 RESID 55 (F): C 178.571 178.571 177.558 1.013 RESID 55 (F): CA 59.487 59.487 60.982 -1.495 RESID 55 (F): CB 38.157 38.157 37.848 0.309 RESID 55 (F): H 9.061 9.061 7.767 1.294 RESID 56 (Y): N 119.488 119.488 120.575 -1.087 RESID 56 (Y): HA 4.351 4.351 3.866 0.485 RESID 56 (Y): C 178.871 178.871 176.957 1.914 RESID 56 (Y): CA 59.494 59.494 60.976 -1.482 RESID 56 (Y): CB 37.803 37.803 37.945 -0.142 RESID 56 (Y): H 8.975 8.975 7.839 1.136 RESID 57 (K): N 121.083 121.083 118.039 3.044 RESID 57 (K): HA 3.463 3.463 3.705 -0.242 RESID 57 (K): C 178.103 178.103 178.029 0.074 RESID 57 (K): CA 58.845 58.845 58.789 0.056 RESID 57 (K): CB 31.725 31.725 32.155 -0.430 RESID 57 (K): H 7.753 7.753 7.709 0.044 RESID 58 (E): N 114.098 114.098 114.203 -0.105 RESID 58 (E): HA 4.157 4.157 4.282 -0.125 RESID 58 (E): C 175.655 175.655 176.448 -0.793 RESID 58 (E): CA 55.134 55.134 56.094 -0.961 RESID 58 (E): CB 29.640 29.640 29.939 -0.299 RESID 58 (E): H 7.849 7.849 7.562 0.287 RESID 59 (H): N 115.781 115.781 113.764 2.017 RESID 59 (H): HA 4.210 4.210 4.165 0.045 RESID 59 (H): C 173.784 173.784 173.914 -0.130 RESID 59 (H): CA 56.411 56.411 57.010 -0.599 RESID 59 (H): CB 25.838 25.838 27.090 -1.252 RESID 59 (H): H 7.659 7.659 7.242 0.417 RESID 60 (D): N 118.780 118.780 120.015 -1.235 RESID 60 (D): HA 4.859 4.859 4.743 0.116 RESID 60 (D): C 175.847 175.847 176.769 -0.922 RESID 60 (D): CA 51.803 51.803 54.002 -2.199 RESID 60 (D): CB 40.131 40.131 40.963 -0.832 RESID 60 (D): H 8.660 8.660 8.100 0.560 RESID 61 (T): N 118.884 118.884 118.463 0.421 RESID 61 (T): HA 3.763 3.763 4.041 -0.278 RESID 61 (T): C 175.886 175.886 176.217 -0.331 RESID 61 (T): CA 66.159 66.159 65.602 0.557 RESID 61 (T): CB 68.168 68.168 68.815 -0.647 RESID 61 (T): H 7.955 7.955 8.227 -0.272 RESID 62 (D): N 121.668 121.668 122.040 -0.372 RESID 62 (D): HA 4.262 4.262 4.350 -0.088 RESID 62 (D): C 178.461 178.461 178.480 -0.019 RESID 62 (D): CA 57.449 57.449 57.529 -0.079 RESID 62 (D): CB 40.935 40.935 40.223 0.712 RESID 62 (D): H 8.298 8.298 8.434 -0.136 RESID 63 (G): N 109.003 109.003 108.372 0.631 RESID 63 (G): C 175.517 175.517 175.411 0.106 RESID 63 (G): CA 46.059 46.059 46.002 0.057 RESID 63 (G): H 8.018 8.018 8.167 -0.149 RESID 64 (L): N 122.504 122.504 122.812 -0.308 RESID 64 (L): HA 4.082 4.082 4.172 -0.090 RESID 64 (L): C 177.333 177.333 178.486 -1.153 RESID 64 (L): CA 58.493 58.493 57.385 1.109 RESID 64 (L): CB 42.107 42.107 41.922 0.185 RESID 64 (L): H 8.073 8.073 7.725 0.348 RESID 65 (R): N 118.626 118.626 119.052 -0.426 RESID 65 (R): HA 3.892 3.892 3.871 0.021 RESID 65 (R): C 179.045 179.045 178.214 0.831 RESID 65 (R): CA 59.855 59.855 59.882 -0.027 RESID 65 (R): CB 29.935 29.935 30.028 -0.093 RESID 65 (R): H 8.491 8.491 8.300 0.191 RESID 66 (R): N 119.009 119.009 119.538 -0.529 RESID 66 (R): HA 3.967 3.967 3.948 0.019 RESID 66 (R): C 178.943 178.943 178.265 0.678 RESID 66 (R): CA 59.213 59.213 59.151 0.062 RESID 66 (R): CB 29.551 29.551 29.871 -0.320 RESID 66 (R): H 7.601 7.601 7.721 -0.120 RESID 67 (A): N 122.174 122.174 120.431 1.743 RESID 67 (A): HA 4.177 4.177 4.267 -0.090 RESID 67 (A): C 178.654 178.654 179.538 -0.884 RESID 67 (A): CA 56.094 56.094 54.814 1.280 RESID 67 (A): CB 17.879 17.879 18.287 -0.408 RESID 67 (A): H 8.681 8.681 8.137 0.544 RESID 68 (A): N 119.208 119.208 121.603 -2.395 RESID 68 (A): HA 3.951 3.951 4.077 -0.126 RESID 68 (A): C 179.562 179.562 179.809 -0.247 RESID 68 (A): CA 55.565 55.565 54.772 0.793 RESID 68 (A): CB 17.841 17.841 18.514 -0.673 RESID 68 (A): H 9.060 9.060 7.765 1.295 RESID 69 (K): N 119.434 119.434 118.270 1.164 RESID 69 (K): HA 3.990 3.990 3.974 0.016 RESID 69 (K): C 178.929 178.929 178.828 0.101 RESID 69 (K): CA 59.535 59.535 59.468 0.067 RESID 69 (K): CB 32.110 32.110 32.284 -0.174 RESID 69 (K): H 7.997 7.997 8.243 -0.246 RESID 70 (S): N 116.406 116.406 114.938 1.468 RESID 70 (S): HA 3.908 3.908 4.143 -0.235 RESID 70 (S): C 175.957 175.957 176.221 -0.264 RESID 70 (S): CA 62.776 62.776 60.464 2.312 RESID 70 (S): CB 60.389 60.389 62.249 -1.860 RESID 70 (S): H 8.105 8.105 7.984 0.121 RESID 71 (L): N 123.712 123.712 122.901 0.811 RESID 71 (L): HA 4.081 4.081 4.152 -0.071 RESID 71 (L): C 176.893 176.893 178.631 -1.738 RESID 71 (L): CA 58.977 58.977 58.345 0.632 RESID 71 (L): CB 42.444 42.444 41.797 0.647 RESID 71 (L): H 8.315 8.315 8.042 0.273 RESID 72 (K): N 117.431 117.431 118.728 -1.297 RESID 72 (K): HA 3.862 3.862 3.998 -0.136 RESID 72 (K): C 179.617 179.617 179.641 -0.024 RESID 72 (K): CA 59.540 59.540 59.029 0.511 RESID 72 (K): CB 31.990 31.990 31.622 0.368 RESID 72 (K): H 7.785 7.785 7.591 0.194 RESID 73 (E): N 117.402 117.402 119.201 -1.799 RESID 73 (E): HA 4.019 4.019 4.156 -0.137 RESID 73 (E): C 178.475 178.475 179.067 -0.592 RESID 73 (E): CA 58.645 58.645 58.660 -0.015 RESID 73 (E): CB 29.409 29.409 29.140 0.269 RESID 73 (E): H 7.920 7.920 7.744 0.176 RESID 74 (A): N 122.211 122.211 122.115 0.096 RESID 74 (A): HA 4.319 4.319 4.175 0.144 RESID 74 (A): C 178.839 178.839 179.792 -0.953 RESID 74 (A): CA 54.378 54.378 55.090 -0.712 RESID 74 (A): CB 17.530 17.530 18.843 -1.313 RESID 74 (A): H 8.010 8.010 8.079 -0.069 RESID 75 (I): N 113.486 113.486 115.923 -2.437 RESID 75 (I): HA 3.415 3.415 3.878 -0.463 RESID 75 (I): C 177.333 177.333 177.637 -0.304 RESID 75 (I): CA 65.814 65.814 64.267 1.547 RESID 75 (I): CB 38.197 38.197 38.169 0.028 RESID 75 (I): H 7.405 7.405 8.070 -0.665 RESID 76 (T): N 105.977 105.977 111.769 -5.792 RESID 76 (T): HA 3.963 3.963 4.164 -0.201 RESID 76 (T): C 174.609 174.609 175.531 -0.922 RESID 76 (T): CA 63.773 63.773 63.722 0.050 RESID 76 (T): CB 68.757 68.757 69.290 -0.533 RESID 76 (T): H 7.217 7.217 7.768 -0.551 RESID 77 (A): N 122.534 122.534 124.231 -1.697 RESID 77 (A): HA 4.417 4.417 4.442 -0.025 RESID 77 (A): C 177.085 177.085 178.321 -1.236 RESID 77 (A): CA 51.628 51.628 52.376 -0.748 RESID 77 (A): CB 19.781 19.781 19.393 0.388 RESID 77 (A): H 7.486 7.486 7.333 0.153 RESID 78 (I): N 123.223 123.223 122.285 0.938 RESID 78 (I): HA 4.212 4.212 4.018 0.194 RESID 78 (I): C 174.939 174.939 174.699 0.240 RESID 78 (I): CA 59.798 59.798 60.340 -0.542 RESID 78 (I): CB 39.616 39.616 37.313 2.303 RESID 78 (I): H 7.428 7.428 7.310 0.118 RESID 79 (P): HA 4.438 4.438 4.266 0.172 RESID 79 (P): CA 64.085 64.085 64.894 -0.809 RESID 79 (P): CB 32.309 32.309 32.164 0.145 RESID 83 (G): N 105.726 105.726 107.536 -1.810 RESID 83 (G): C 175.765 175.765 174.401 1.364 RESID 83 (G): CA 46.491 46.491 44.638 1.853 RESID 83 (G): H 7.613 7.613 7.866 -0.253 RESID 84 (R): HA 3.884 3.884 4.173 -0.289 RESID 84 (R): CA 60.321 60.321 57.414 2.907 RESID 84 (R): CB 30.827 30.827 30.384 0.443 RESID 86 (E): HA 3.984 3.984 4.074 -0.090 RESID 86 (E): C 179.163 179.163 177.895 1.268 RESID 86 (E): CA 59.196 59.196 59.023 0.173 RESID 86 (E): CB 28.928 28.928 29.062 -0.134 RESID 86 (E): H 7.965 7.965 8.585 -0.620 RESID 87 (A): N 122.092 122.092 121.823 0.269 RESID 87 (A): HA 4.199 4.199 4.103 0.096 RESID 87 (A): C 178.980 178.980 179.580 -0.600 RESID 87 (A): CA 54.669 54.669 54.004 0.665 RESID 87 (A): CB 18.413 18.413 18.510 -0.097 RESID 87 (A): H 8.108 8.108 7.584 0.524 RESID 88 (K): N 118.808 118.808 119.945 -1.137 RESID 88 (K): HA 3.893 3.893 3.985 -0.092 RESID 88 (K): C 179.341 179.341 178.356 0.985 RESID 88 (K): CA 60.003 60.003 58.792 1.211 RESID 88 (K): CB 32.226 32.226 31.776 0.450 RESID 88 (K): H 8.501 8.501 7.718 0.783 RESID 89 (E): N 119.454 119.454 118.044 1.410 RESID 89 (E): HA 3.995 3.995 3.967 0.028 RESID 89 (E): C 179.017 179.017 179.001 0.016 RESID 89 (E): CA 58.943 58.943 58.821 0.122 RESID 89 (E): CB 28.832 28.832 28.880 -0.047 RESID 89 (E): H 7.544 7.544 7.737 -0.193 RESID 90 (M): N 119.262 119.262 117.399 1.863 RESID 90 (M): HA 3.284 3.284 3.906 -0.622 RESID 90 (M): C 177.003 177.003 177.940 -0.937 RESID 90 (M): CA 59.168 59.168 58.149 1.019 RESID 90 (M): CB 33.468 33.468 31.928 1.540 RESID 90 (M): H 7.600 7.600 7.485 0.115 RESID 91 (A): N 120.041 120.041 123.140 -3.099 RESID 91 (A): HA 3.868 3.868 4.028 -0.160 RESID 91 (A): C 179.039 179.039 179.440 -0.401 RESID 91 (A): CA 55.030 55.030 55.152 -0.122 RESID 91 (A): CB 18.084 18.084 18.047 0.037 RESID 91 (A): H 8.212 8.212 7.704 0.508 RESID 92 (K): N 118.442 118.442 117.633 0.809 RESID 92 (K): HA 3.922 3.922 3.948 -0.026 RESID 92 (K): C 178.874 178.874 179.042 -0.168 RESID 92 (K): CA 59.121 59.121 59.033 0.088 RESID 92 (K): CB 32.243 32.243 31.731 0.512 RESID 92 (K): H 7.819 7.819 7.491 0.328 RESID 93 (K): N 119.228 119.228 119.322 -0.094 RESID 93 (K): HA 3.577 3.577 3.630 -0.053 RESID 93 (K): C 176.618 176.618 178.221 -1.603 RESID 93 (K): CA 58.126 58.126 58.607 -0.481 RESID 93 (K): CB 31.145 31.145 31.782 -0.637 RESID 93 (K): H 7.449 7.449 7.377 0.072 RESID 94 (A): N 117.825 117.825 121.134 -3.309 RESID 94 (A): HA 3.781 3.781 4.034 -0.253 RESID 94 (A): C 178.736 178.736 179.574 -0.838 RESID 94 (A): CA 54.878 54.878 55.362 -0.485 RESID 94 (A): CB 17.243 17.243 18.376 -1.133 RESID 94 (A): H 7.698 7.698 8.012 -0.314 RESID 95 (E): N 115.361 115.361 117.666 -2.305 RESID 95 (E): HA 3.909 3.909 4.115 -0.206 RESID 95 (E): C 178.984 178.984 179.284 -0.300 RESID 95 (E): CA 59.380 59.380 58.856 0.524 RESID 95 (E): CB 29.476 29.476 29.053 0.423 RESID 95 (E): H 7.907 7.907 7.654 0.253 RESID 96 (E): N 121.608 121.608 120.668 0.940 RESID 96 (E): HA 3.949 3.949 4.097 -0.148 RESID 96 (E): C 180.249 180.249 179.105 1.144 RESID 96 (E): CA 59.197 59.197 59.065 0.132 RESID 96 (E): CB 28.880 28.880 29.215 -0.335 RESID 96 (E): H 7.815 7.815 7.936 -0.121 RESID 97 (W): N 122.511 122.511 119.433 3.078 RESID 97 (W): HA 4.398 4.398 4.392 0.006 RESID 97 (W): C 178.007 178.007 178.980 -0.973 RESID 97 (W): CA 57.736 57.736 59.125 -1.389 RESID 97 (W): CB 27.978 27.978 28.333 -0.355 RESID 97 (W): H 8.069 8.069 7.902 0.167 RESID 98 (L): N 119.235 119.235 120.946 -1.711 RESID 98 (L): HA 4.083 4.083 4.039 0.044 RESID 98 (L): C 178.599 178.599 178.926 -0.327 RESID 98 (L): CA 57.654 57.654 58.488 -0.834 RESID 98 (L): CB 41.965 41.965 41.777 0.188 RESID 98 (L): H 8.077 8.077 7.998 0.079 RESID 99 (Q): N 117.609 117.609 116.968 0.641 RESID 99 (Q): HA 4.116 4.116 3.994 0.122 RESID 99 (Q): C 177.636 177.636 177.366 0.270 RESID 99 (Q): CA 57.720 57.720 58.420 -0.700 RESID 99 (Q): CB 28.246 28.246 28.702 -0.456 RESID 99 (Q): H 8.077 8.077 8.261 -0.184 RESID 100 (A): N 122.106 122.106 120.665 1.441 RESID 100 (A): HA 4.305 4.305 4.227 0.078 RESID 100 (A): C 179.424 179.424 179.257 0.167 RESID 100 (A): CA 54.053 54.053 54.358 -0.304 RESID 100 (A): CB 18.553 18.553 19.029 -0.476 RESID 100 (A): H 7.944 7.944 7.486 0.458 RESID 101 (E): N 117.817 117.817 116.991 0.826 RESID 101 (E): HA 4.356 4.356 4.337 0.019 RESID 101 (E): C 177.415 177.415 177.490 -0.075 RESID 101 (E): CA 57.013 57.013 57.444 -0.431 RESID 101 (E): CB 30.399 30.399 30.228 0.171 RESID 101 (E): H 8.162 8.162 7.908 0.254 RESID 102 (Q): N 118.194 118.194 119.498 -1.304 RESID 102 (Q): HA 4.334 4.334 4.385 -0.051 RESID 102 (Q): C 175.755 175.755 175.926 -0.171 RESID 102 (Q): CA 56.327 56.327 55.661 0.666 RESID 102 (Q): CB 29.294 29.294 28.669 0.625 RESID 102 (Q): H 8.094 8.094 7.972 0.122 RESID 103 (N): N 119.032 119.032 120.986 -1.954 RESID 103 (N): HA 4.790 4.790 4.654 0.136 RESID 103 (N): C 173.949 173.949 175.240 -1.291 RESID 103 (N): CA 53.029 53.029 54.588 -1.559 RESID 103 (N): CB 39.050 39.050 39.296 -0.246 RESID 103 (N): H 8.149 8.149 8.722 -0.573 N HA C CA CB H RESID 3 (E): 1.735 0.207 ----- -1.338 0.101 0.217 RESID 4 (N): ----- 0.306 -1.625 -0.907 -0.142 ----- RESID 5 (I): -1.225 0.204 ----- -1.665 0.014 0.181 RESID 6 (A): 2.205 0.229 ----- -0.693 -0.054 0.192 RESID 7 (K): ----- 0.027 -0.336 -0.296 -0.215 ----- RESID 8 (F): 3.468 0.248 -0.632 0.198 0.940 0.017 RESID 9 (E): ----- -0.169 ----- 0.468 0.461 ----- RESID 11 (A): 3.109 -0.259 ----- 2.136 -1.771 0.507 RESID 12 (Y): ----- -0.297 ----- 0.678 -2.510 ----- RESID 13 (K): 3.430 0.560 ----- -0.647 1.128 0.583 RESID 14 (K): ----- -0.026 ----- 2.139 0.654 -0.045 RESID 15 (A): ----- -0.499 1.349 1.143 -1.453 ----- RESID 16 (E): 2.543 -0.238 3.804 1.952 -0.755 0.630 RESID 17 (E): 1.498 0.151 ----- -0.400 0.943 -0.437 RESID 18 (L): ----- -0.007 ----- 0.454 0.168 -0.311 RESID 19 (N): ----- -0.189 -0.520 0.342 0.322 ----- RESID 20 (Q): -4.033 0.310 -0.050 -3.174 -0.853 0.007 RESID 21 (G): 6.573 ----- ----- 2.161 ----- 0.462 RESID 23 (L): ----- 0.012 2.288 0.805 -0.382 ----- RESID 24 (M): 5.481 -0.620 ----- ----- -1.371 0.578 RESID 25 (G): -0.574 ----- -0.143 1.492 ----- -0.043 RESID 26 (R): -3.674 -0.166 0.213 0.197 0.095 0.419 RESID 27 (A): -0.075 -0.022 0.518 0.867 0.382 -0.592 RESID 28 (L): -0.854 0.218 -0.411 1.267 0.365 0.497 RESID 29 (Y): -0.792 -0.381 -1.056 0.607 0.446 0.325 RESID 30 (N): -0.734 0.113 1.040 -0.292 -1.601 0.548 RESID 31 (I): 1.934 -0.473 0.258 0.870 -0.041 0.379 RESID 32 (G): -0.034 ----- -0.525 1.838 ----- 0.122 RESID 33 (L): -0.188 0.000 1.701 0.526 0.000 0.049 RESID 34 (E): 2.351 -0.175 0.508 0.084 0.348 0.129 RESID 35 (K): -0.874 0.014 0.815 -0.943 -0.987 1.099 RESID 36 (N): 2.339 -0.170 2.002 0.084 -0.038 0.553 RESID 37 (K): 1.139 -0.058 0.279 0.906 0.173 0.081 RESID 38 (M): -1.497 0.048 -0.811 -0.344 0.567 0.004 RESID 39 (G): -0.088 ----- 0.279 0.247 ----- 0.260 RESID 40 (K): -0.340 0.368 0.227 -1.056 -0.461 0.131 RESID 41 (A): -0.540 0.061 0.101 0.894 1.096 -0.465 RESID 42 (R): -0.259 -0.011 1.007 -0.372 -0.776 0.226 RESID 43 (E): 0.183 0.126 0.700 0.008 1.044 -0.462 RESID 44 (A): -0.705 -0.141 -0.984 1.073 0.384 0.819 RESID 45 (A): -3.671 0.007 -1.708 0.467 -0.756 0.594 RESID 46 (E): -3.512 -0.254 -0.232 0.241 -0.331 -0.567 RESID 47 (Y): -0.647 -0.429 -0.114 4.550 -0.548 -0.208 RESID 48 (F): -0.588 0.304 0.087 -0.015 -0.043 0.883 RESID 49 (F): -2.008 0.162 -0.467 -0.570 1.069 0.360 RESID 50 (R): -0.481 0.028 0.799 0.586 0.731 0.178 RESID 51 (A): -1.144 -0.102 -1.626 0.175 -1.164 0.673 RESID 52 (A): -1.037 -0.253 -1.587 1.052 -1.431 0.693 RESID 53 (I): -1.916 0.241 0.816 0.635 0.982 0.271 RESID 54 (V): -0.505 0.103 -0.061 -0.042 0.052 0.011 RESID 55 (F): 0.780 0.422 1.013 -1.495 0.309 1.294 RESID 56 (Y): -1.087 0.485 1.914 -1.482 -0.142 1.136 RESID 57 (K): 3.044 -0.242 0.074 0.056 -0.430 0.044 RESID 58 (E): -0.105 -0.125 -0.793 -0.961 -0.299 0.287 RESID 59 (H): 2.017 0.045 -0.130 -0.599 -1.252 0.417 RESID 60 (D): -1.235 0.116 -0.922 -2.199 -0.832 0.560 RESID 61 (T): 0.421 -0.278 -0.331 0.557 -0.647 -0.272 RESID 62 (D): -0.372 -0.088 -0.019 -0.079 0.712 -0.136 RESID 63 (G): 0.631 ----- 0.106 0.057 ----- -0.149 RESID 64 (L): -0.308 -0.090 -1.153 1.109 0.185 0.348 RESID 65 (R): -0.426 0.021 0.831 -0.027 -0.093 0.191 RESID 66 (R): -0.529 0.019 0.678 0.062 -0.320 -0.120 RESID 67 (A): 1.743 -0.090 -0.884 1.280 -0.408 0.544 RESID 68 (A): -2.395 -0.126 -0.247 0.793 -0.673 1.295 RESID 69 (K): 1.164 0.016 0.101 0.067 -0.174 -0.246 RESID 70 (S): 1.468 -0.235 -0.264 2.312 -1.860 0.121 RESID 71 (L): 0.811 -0.071 -1.738 0.632 0.647 0.273 RESID 72 (K): -1.297 -0.136 -0.024 0.511 0.368 0.194 RESID 73 (E): -1.799 -0.137 -0.592 -0.015 0.269 0.176 RESID 74 (A): 0.096 0.144 -0.953 -0.712 -1.313 -0.069 RESID 75 (I): -2.437 -0.463 -0.304 1.547 0.028 -0.665 RESID 76 (T): -5.792 -0.201 -0.922 0.050 -0.533 -0.551 RESID 77 (A): -1.697 -0.025 -1.236 -0.748 0.388 0.153 RESID 78 (I): 0.938 0.194 0.240 -0.542 2.303 0.118 RESID 79 (P): ----- 0.172 ----- -0.809 0.145 ----- RESID 83 (G): -1.810 ----- 1.364 1.853 ----- -0.253 RESID 84 (R): ----- -0.289 ----- 2.907 0.443 ----- RESID 86 (E): ----- -0.090 1.268 0.173 -0.134 -0.620 RESID 87 (A): 0.269 0.096 -0.600 0.665 -0.097 0.524 RESID 88 (K): -1.137 -0.092 0.985 1.211 0.450 0.783 RESID 89 (E): 1.410 0.028 0.016 0.122 -0.047 -0.193 RESID 90 (M): 1.863 -0.622 -0.937 1.019 1.540 0.115 RESID 91 (A): -3.099 -0.160 -0.401 -0.122 0.037 0.508 RESID 92 (K): 0.809 -0.026 -0.168 0.088 0.512 0.328 RESID 93 (K): -0.094 -0.053 -1.603 -0.481 -0.637 0.072 RESID 94 (A): -3.309 -0.253 -0.838 -0.485 -1.133 -0.314 RESID 95 (E): -2.305 -0.206 -0.300 0.524 0.423 0.253 RESID 96 (E): 0.940 -0.148 1.144 0.132 -0.335 -0.121 RESID 97 (W): 3.078 0.006 -0.973 -1.389 -0.355 0.167 RESID 98 (L): -1.711 0.044 -0.327 -0.834 0.188 0.079 RESID 99 (Q): 0.641 0.122 0.270 -0.700 -0.456 -0.184 RESID 100 (A): 1.441 0.078 0.167 -0.304 -0.476 0.458 RESID 101 (E): 0.826 0.019 -0.075 -0.431 0.171 0.254 RESID 102 (Q): -1.304 -0.051 -0.171 0.666 0.625 0.122 RESID 103 (N): -1.954 0.136 -1.291 -1.559 -0.246 -0.573 DATA CS_STAT_INFO N RMS: 2.058 ppm Count: 83 Average Difference: 0.070 +/- 2.070 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 102 Average Difference: 0.042 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 82 Average Difference: 0.041 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 95 Average Difference: -0.202 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 0.791 ppm Count: 90 Average Difference: 0.083 +/- 0.791 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 86 Average Difference: -0.185 +/- 0.423 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.221 0.353 RESID 2 (D): C 176.630 176.630 176.658 -0.028 RESID 2 (D): CA 55.042 55.042 54.759 0.283 RESID 2 (D): CB 40.901 40.901 40.932 -0.031 RESID 3 (E): N 121.683 121.683 119.959 1.724 RESID 3 (E): HA 4.180 4.180 3.898 0.282 RESID 3 (E): CA 57.896 57.896 58.837 -0.941 RESID 3 (E): CB 29.407 29.407 29.855 -0.448 RESID 3 (E): H 8.889 8.889 8.575 0.314 RESID 4 (N): HA 4.445 4.445 4.191 0.254 RESID 4 (N): C 176.095 176.095 176.853 -0.758 RESID 4 (N): CA 54.645 54.645 56.024 -1.379 RESID 4 (N): CB 37.806 37.806 37.479 0.327 RESID 5 (I): N 119.355 119.355 119.090 0.265 RESID 5 (I): HA 3.877 3.877 3.672 0.205 RESID 5 (I): CA 64.081 64.081 63.886 0.195 RESID 5 (I): CB 37.691 37.691 37.529 0.162 RESID 5 (I): H 8.018 8.018 7.618 0.400 RESID 6 (A): N 123.430 123.430 121.640 1.790 RESID 6 (A): HA 4.249 4.249 3.995 0.254 RESID 6 (A): CA 54.171 54.171 55.072 -0.901 RESID 6 (A): CB 18.244 18.244 17.919 0.325 RESID 6 (A): H 8.041 8.041 8.100 -0.059 RESID 7 (K): HA 4.030 4.030 4.038 -0.008 RESID 7 (K): C 178.778 178.778 178.964 -0.186 RESID 7 (K): CA 58.754 58.754 59.118 -0.364 RESID 7 (K): CB 32.013 32.013 32.314 -0.301 RESID 8 (F): N 120.439 120.439 117.803 2.636 RESID 8 (F): HA 4.674 4.674 4.333 0.341 RESID 8 (F): C 177.470 177.470 178.301 -0.831 RESID 8 (F): CA 59.155 59.155 58.755 0.400 RESID 8 (F): CB 39.276 39.276 38.017 1.259 RESID 8 (F): H 7.908 7.908 7.399 0.509 RESID 9 (E): HA 4.129 4.129 4.104 0.025 RESID 9 (E): CA 59.112 59.112 59.332 -0.220 RESID 9 (E): CB 29.794 29.794 29.214 0.580 RESID 11 (A): N 122.712 122.712 121.296 1.416 RESID 11 (A): HA 4.206 4.206 4.252 -0.046 RESID 11 (A): CA 54.170 54.170 53.339 0.831 RESID 11 (A): CB 18.261 18.261 19.295 -1.034 RESID 11 (A): H 7.945 7.945 7.620 0.325 RESID 12 (Y): HA 4.121 4.121 4.424 -0.303 RESID 12 (Y): CA 59.166 59.166 59.447 -0.281 RESID 12 (Y): CB 38.000 38.000 40.436 -2.436 RESID 13 (K): N 120.452 120.452 123.663 -3.211 RESID 13 (K): HA 4.040 4.040 4.601 -0.561 RESID 13 (K): CA 57.813 57.813 54.722 3.091 RESID 13 (K): CB 32.327 32.327 33.497 -1.170 RESID 13 (K): H 8.017 8.017 8.594 -0.577 RESID 14 (K): HA 4.154 4.154 4.373 -0.219 RESID 14 (K): CA 57.675 57.675 57.141 0.534 RESID 14 (K): CB 32.196 32.196 32.297 -0.101 RESID 14 (K): H 8.011 8.011 8.435 -0.424 RESID 15 (A): HA 4.272 4.272 4.101 0.171 RESID 15 (A): C 179.056 179.056 178.906 0.150 RESID 15 (A): CA 53.971 53.971 53.854 0.117 RESID 15 (A): CB 18.684 18.684 18.861 -0.177 RESID 16 (E): N 120.136 120.136 117.674 2.462 RESID 16 (E): HA 4.215 4.215 4.132 0.083 RESID 16 (E): C 179.176 179.176 177.132 2.044 RESID 16 (E): CA 58.499 58.499 57.910 0.589 RESID 16 (E): CB 29.915 29.915 29.814 0.101 RESID 16 (E): H 8.599 8.599 8.513 0.086 RESID 17 (E): N 120.683 120.683 119.757 0.926 RESID 17 (E): HA 4.074 4.074 4.281 -0.207 RESID 17 (E): CA 58.104 58.104 56.037 2.067 RESID 17 (E): CB 29.718 29.718 28.832 0.886 RESID 17 (E): H 8.009 8.009 7.572 0.437 RESID 18 (L): HA 4.330 4.330 4.019 0.311 RESID 18 (L): CA 54.498 54.498 54.929 -0.431 RESID 18 (L): CB 41.969 41.969 42.254 -0.285 RESID 18 (L): H 7.614 7.614 8.081 -0.467 RESID 19 (N): HA 4.409 4.409 4.641 -0.232 RESID 19 (N): C 174.609 174.609 174.641 -0.032 RESID 19 (N): CA 53.676 53.676 53.712 -0.036 RESID 19 (N): CB 37.825 37.825 37.682 0.143 RESID 20 (Q): N 118.736 118.736 121.887 -3.151 RESID 20 (Q): HA 4.460 4.460 4.519 -0.059 RESID 20 (Q): C 176.659 176.659 176.773 -0.114 RESID 20 (Q): CA 54.688 54.688 55.065 -0.377 RESID 20 (Q): CB 28.164 28.164 29.520 -1.356 RESID 20 (Q): H 8.340 8.340 7.858 0.482 RESID 21 (G): N 111.864 111.864 109.803 2.061 RESID 21 (G): CA 47.053 47.053 46.898 0.155 RESID 21 (G): H 8.455 8.455 8.312 0.143 RESID 23 (L): HA 4.263 4.263 4.209 0.054 RESID 23 (L): C 179.620 179.620 176.711 2.909 RESID 23 (L): CA 56.394 56.394 54.650 1.744 RESID 23 (L): CB 41.551 41.551 42.051 -0.500 RESID 24 (M): N 120.657 120.657 114.460 6.197 RESID 24 (M): HA 4.077 4.077 4.410 -0.333 RESID 24 (M): CB 34.035 34.035 35.684 -1.649 RESID 24 (M): H 8.219 8.219 6.988 1.231 RESID 25 (G): N 106.956 106.956 107.591 -0.635 RESID 25 (G): C 175.016 175.016 175.526 -0.510 RESID 25 (G): CA 47.771 47.771 46.475 1.296 RESID 25 (G): H 8.589 8.589 8.253 0.336 RESID 26 (R): N 119.970 119.970 121.832 -1.862 RESID 26 (R): HA 4.216 4.216 4.288 -0.072 RESID 26 (R): C 177.966 177.966 178.316 -0.350 RESID 26 (R): CA 59.727 59.727 60.056 -0.329 RESID 26 (R): CB 30.263 30.263 30.320 -0.057 RESID 26 (R): H 8.297 8.297 7.659 0.638 RESID 27 (A): N 121.499 121.499 123.073 -1.574 RESID 27 (A): HA 4.264 4.264 4.133 0.131 RESID 27 (A): C 179.878 179.878 179.753 0.125 RESID 27 (A): CA 55.700 55.700 54.953 0.747 RESID 27 (A): CB 18.323 18.323 18.079 0.244 RESID 27 (A): H 7.816 7.816 8.361 -0.545 RESID 28 (L): N 117.285 117.285 118.334 -1.049 RESID 28 (L): HA 4.027 4.027 3.885 0.142 RESID 28 (L): C 178.158 178.158 178.938 -0.780 RESID 28 (L): CA 58.094 58.094 57.390 0.704 RESID 28 (L): CB 42.254 42.254 41.532 0.722 RESID 28 (L): H 8.066 8.066 8.339 -0.273 RESID 29 (Y): N 119.594 119.594 120.357 -0.763 RESID 29 (Y): HA 3.994 3.994 4.406 -0.412 RESID 29 (Y): C 176.382 176.382 177.767 -1.385 RESID 29 (Y): CA 62.667 62.667 61.661 1.006 RESID 29 (Y): CB 38.910 38.910 38.658 0.252 RESID 29 (Y): H 8.568 8.568 8.276 0.292 RESID 30 (N): N 116.978 116.978 117.649 -0.671 RESID 30 (N): HA 4.261 4.261 4.305 -0.044 RESID 30 (N): C 178.521 178.521 177.637 0.884 RESID 30 (N): CA 55.924 55.924 56.802 -0.878 RESID 30 (N): CB 36.463 36.463 38.542 -2.079 RESID 30 (N): H 8.290 8.290 7.945 0.345 RESID 31 (I): N 122.107 122.107 119.783 2.324 RESID 31 (I): HA 3.357 3.357 3.661 -0.304 RESID 31 (I): C 178.007 178.007 177.444 0.563 RESID 31 (I): CA 66.197 66.197 64.939 1.258 RESID 31 (I): CB 37.686 37.686 37.046 0.640 RESID 31 (I): H 8.006 8.006 8.211 -0.205 RESID 32 (G): N 107.810 107.810 108.168 -0.358 RESID 32 (G): C 175.187 175.187 175.678 -0.491 RESID 32 (G): CA 48.520 48.520 46.816 1.704 RESID 32 (G): H 7.880 7.880 7.786 0.094 RESID 33 (L): N 120.587 120.587 121.976 -1.389 RESID 33 (L): HA 4.056 4.056 3.987 0.069 RESID 33 (L): C 180.635 180.635 179.341 1.294 RESID 33 (L): CA 58.151 58.151 57.797 0.354 RESID 33 (L): CB 41.677 41.677 41.615 0.062 RESID 33 (L): H 8.117 8.117 7.619 0.498 RESID 34 (E): N 120.332 120.332 118.516 1.816 RESID 34 (E): HA 3.973 3.973 4.067 -0.094 RESID 34 (E): C 179.479 179.479 179.523 -0.044 RESID 34 (E): CA 58.862 58.862 59.200 -0.338 RESID 34 (E): CB 29.151 29.151 29.016 0.135 RESID 34 (E): H 7.763 7.763 8.157 -0.394 RESID 35 (K): N 118.642 118.642 118.435 0.207 RESID 35 (K): HA 3.913 3.913 4.112 -0.199 RESID 35 (K): C 179.149 179.149 178.736 0.413 RESID 35 (K): CA 57.842 57.842 58.180 -0.338 RESID 35 (K): CB 30.714 30.714 32.033 -1.319 RESID 35 (K): H 8.573 8.573 7.917 0.656 RESID 36 (N): N 119.047 119.047 117.844 1.203 RESID 36 (N): HA 4.308 4.308 4.536 -0.228 RESID 36 (N): C 179.782 179.782 177.615 2.167 RESID 36 (N): CA 55.659 55.659 55.719 -0.060 RESID 36 (N): CB 38.192 38.192 38.405 -0.213 RESID 36 (N): H 8.348 8.348 8.063 0.285 RESID 37 (K): N 121.477 121.477 119.452 2.025 RESID 37 (K): HA 4.084 4.084 4.097 -0.013 RESID 37 (K): C 177.938 177.938 178.141 -0.203 RESID 37 (K): CA 59.290 59.290 58.379 0.911 RESID 37 (K): CB 32.209 32.209 31.982 0.227 RESID 37 (K): H 7.956 7.956 8.086 -0.130 RESID 38 (M): N 114.976 114.976 116.388 -1.412 RESID 38 (M): HA 4.519 4.519 4.518 0.001 RESID 38 (M): C 175.847 175.847 176.695 -0.848 RESID 38 (M): CA 55.264 55.264 55.590 -0.327 RESID 38 (M): CB 33.388 33.388 32.983 0.405 RESID 38 (M): H 7.394 7.394 7.593 -0.199 RESID 39 (G): N 107.575 107.575 107.497 0.078 RESID 39 (G): C 174.994 174.994 174.594 0.400 RESID 39 (G): CA 45.751 45.751 45.009 0.742 RESID 39 (G): H 7.906 7.906 7.383 0.523 RESID 40 (K): N 122.563 122.563 122.800 -0.237 RESID 40 (K): HA 4.736 4.736 4.259 0.477 RESID 40 (K): C 175.847 175.847 175.566 0.281 RESID 40 (K): CA 53.380 53.380 55.572 -2.192 RESID 40 (K): CB 30.422 30.422 31.260 -0.838 RESID 40 (K): H 7.958 7.958 8.032 -0.074 RESID 41 (A): N 123.662 123.662 125.372 -1.710 RESID 41 (A): HA 4.135 4.135 4.276 -0.141 RESID 41 (A): C 178.736 178.736 178.567 0.169 RESID 41 (A): CA 55.729 55.729 54.752 0.977 RESID 41 (A): CB 19.966 19.966 19.104 0.862 RESID 41 (A): H 7.487 7.487 8.187 -0.700 RESID 42 (R): N 118.612 118.612 119.677 -1.065 RESID 42 (R): HA 4.000 4.000 4.007 -0.007 RESID 42 (R): C 178.901 178.901 178.101 0.800 RESID 42 (R): CA 58.797 58.797 59.101 -0.304 RESID 42 (R): CB 28.874 28.874 29.732 -0.858 RESID 42 (R): H 8.864 8.864 8.707 0.157 RESID 43 (E): N 120.194 120.194 119.281 0.913 RESID 43 (E): HA 4.123 4.123 3.971 0.152 RESID 43 (E): C 178.901 178.901 178.303 0.598 RESID 43 (E): CA 59.438 59.438 59.388 0.050 RESID 43 (E): CB 29.934 29.934 29.174 0.760 RESID 43 (E): H 8.062 8.062 8.447 -0.385 RESID 44 (A): N 121.369 121.369 122.919 -1.550 RESID 44 (A): HA 3.573 3.573 3.816 -0.243 RESID 44 (A): C 177.911 177.911 179.038 -1.127 RESID 44 (A): CA 55.762 55.762 55.137 0.625 RESID 44 (A): CB 18.548 18.548 18.156 0.392 RESID 44 (A): H 8.627 8.627 7.708 0.919 RESID 45 (A): N 117.108 117.108 120.064 -2.956 RESID 45 (A): HA 4.085 4.085 4.252 -0.167 RESID 45 (A): C 178.078 178.078 179.339 -1.261 RESID 45 (A): CA 55.576 55.576 55.219 0.357 RESID 45 (A): CB 17.440 17.440 18.176 -0.736 RESID 45 (A): H 8.310 8.310 8.064 0.246 RESID 46 (E): N 115.941 115.941 119.742 -3.801 RESID 46 (E): HA 3.919 3.919 4.149 -0.230 RESID 46 (E): C 179.341 179.341 179.120 0.221 RESID 46 (E): CA 59.757 59.757 59.155 0.602 RESID 46 (E): CB 29.137 29.137 29.491 -0.354 RESID 46 (E): H 7.451 7.451 7.586 -0.135 RESID 47 (Y): N 117.925 117.925 119.145 -1.220 RESID 47 (Y): HA 3.845 3.845 4.214 -0.369 RESID 47 (Y): C 178.544 178.544 178.548 -0.004 RESID 47 (Y): CA 64.664 64.664 61.205 3.459 RESID 47 (Y): CB 37.314 37.314 38.042 -0.728 RESID 47 (Y): H 7.746 7.746 7.915 -0.169 RESID 48 (F): N 118.758 118.758 118.655 0.103 RESID 48 (F): HA 4.748 4.748 4.441 0.307 RESID 48 (F): C 178.227 178.227 178.159 0.068 RESID 48 (F): CA 59.553 59.553 60.243 -0.690 RESID 48 (F): CB 38.149 38.149 38.257 -0.108 RESID 48 (F): H 9.054 9.054 8.281 0.773 RESID 49 (F): N 120.234 120.234 121.501 -1.267 RESID 49 (F): HA 4.498 4.498 4.347 0.151 RESID 49 (F): C 176.645 176.645 177.153 -0.508 RESID 49 (F): CA 61.221 61.221 60.917 0.304 RESID 49 (F): CB 40.289 40.289 38.990 1.299 RESID 49 (F): H 8.981 8.981 8.381 0.600 RESID 50 (R): N 117.925 117.925 118.962 -1.037 RESID 50 (R): HA 3.780 3.780 3.722 0.058 RESID 50 (R): C 179.369 179.369 178.521 0.848 RESID 50 (R): CA 59.829 59.829 59.668 0.161 RESID 50 (R): CB 30.523 30.523 29.858 0.665 RESID 50 (R): H 8.450 8.450 7.855 0.595 RESID 51 (A): N 120.897 120.897 121.217 -0.320 RESID 51 (A): HA 3.716 3.716 3.975 -0.259 RESID 51 (A): C 177.085 177.085 179.103 -2.018 RESID 51 (A): CA 55.098 55.098 54.947 0.151 RESID 51 (A): CB 17.266 17.266 18.585 -1.319 RESID 51 (A): H 8.697 8.697 8.147 0.550 RESID 52 (A): N 120.007 120.007 121.301 -1.294 RESID 52 (A): HA 4.069 4.069 4.366 -0.297 RESID 52 (A): C 178.067 178.067 179.863 -1.796 RESID 52 (A): CA 56.108 56.108 55.031 1.077 RESID 52 (A): CB 17.253 17.253 18.672 -1.419 RESID 52 (A): H 8.483 8.483 7.887 0.596 RESID 53 (I): N 116.864 116.864 119.298 -2.434 RESID 53 (I): HA 3.183 3.183 3.054 0.129 RESID 53 (I): C 178.323 178.323 177.658 0.665 RESID 53 (I): CA 65.765 65.765 65.353 0.412 RESID 53 (I): CB 38.476 38.476 37.700 0.776 RESID 53 (I): H 8.033 8.033 7.839 0.194 RESID 54 (V): N 119.604 119.604 119.772 -0.168 RESID 54 (V): HA 3.491 3.491 3.464 0.027 RESID 54 (V): C 178.200 178.200 178.233 -0.033 RESID 54 (V): CA 66.376 66.376 66.432 -0.056 RESID 54 (V): CB 31.408 31.408 31.465 -0.057 RESID 54 (V): H 7.126 7.126 7.294 -0.168 RESID 55 (F): N 118.386 118.386 119.154 -0.768 RESID 55 (F): HA 4.536 4.536 4.144 0.392 RESID 55 (F): C 178.571 178.571 177.829 0.742 RESID 55 (F): CA 59.487 59.487 61.347 -1.860 RESID 55 (F): CB 38.157 38.157 37.955 0.202 RESID 55 (F): H 9.061 9.061 8.277 0.784 RESID 56 (Y): N 119.488 119.488 120.299 -0.811 RESID 56 (Y): HA 4.351 4.351 3.893 0.458 RESID 56 (Y): C 178.871 178.871 177.355 1.516 RESID 56 (Y): CA 59.494 59.494 61.124 -1.630 RESID 56 (Y): CB 37.803 37.803 38.239 -0.436 RESID 56 (Y): H 8.975 8.975 8.126 0.849 RESID 57 (K): N 121.083 121.083 118.306 2.777 RESID 57 (K): HA 3.463 3.463 3.694 -0.231 RESID 57 (K): C 178.103 178.103 178.034 0.069 RESID 57 (K): CA 58.845 58.845 58.130 0.715 RESID 57 (K): CB 31.725 31.725 32.120 -0.395 RESID 57 (K): H 7.753 7.753 7.727 0.026 RESID 58 (E): N 114.098 114.098 115.255 -1.157 RESID 58 (E): HA 4.157 4.157 4.306 -0.149 RESID 58 (E): C 175.655 175.655 176.753 -1.098 RESID 58 (E): CA 55.134 55.134 55.658 -0.525 RESID 58 (E): CB 29.640 29.640 30.217 -0.577 RESID 58 (E): H 7.849 7.849 7.760 0.089 RESID 59 (H): N 115.781 115.781 114.281 1.500 RESID 59 (H): HA 4.210 4.210 4.210 -0.000 RESID 59 (H): C 173.784 173.784 173.737 0.047 RESID 59 (H): CA 56.411 56.411 56.934 -0.523 RESID 59 (H): CB 25.838 25.838 26.971 -1.133 RESID 59 (H): H 7.659 7.659 7.578 0.081 RESID 60 (D): N 118.780 118.780 120.466 -1.686 RESID 60 (D): HA 4.859 4.859 4.742 0.117 RESID 60 (D): C 175.847 175.847 176.841 -0.994 RESID 60 (D): CA 51.803 51.803 52.968 -1.165 RESID 60 (D): CB 40.131 40.131 41.087 -0.956 RESID 60 (D): H 8.660 8.660 8.150 0.510 RESID 61 (T): N 118.884 118.884 119.253 -0.369 RESID 61 (T): HA 3.763 3.763 4.063 -0.300 RESID 61 (T): C 175.886 175.886 176.194 -0.308 RESID 61 (T): CA 66.159 66.159 65.189 0.969 RESID 61 (T): CB 68.168 68.168 68.847 -0.679 RESID 61 (T): H 7.955 7.955 8.362 -0.407 RESID 62 (D): N 121.668 121.668 121.987 -0.319 RESID 62 (D): HA 4.262 4.262 4.319 -0.057 RESID 62 (D): C 178.461 178.461 177.969 0.492 RESID 62 (D): CA 57.449 57.449 57.405 0.044 RESID 62 (D): CB 40.935 40.935 40.642 0.293 RESID 62 (D): H 8.298 8.298 7.874 0.424 RESID 63 (G): N 109.003 109.003 106.847 2.156 RESID 63 (G): C 175.517 175.517 175.614 -0.097 RESID 63 (G): CA 46.059 46.059 45.958 0.101 RESID 63 (G): H 8.018 8.018 7.824 0.194 RESID 64 (L): N 122.504 122.504 122.836 -0.332 RESID 64 (L): HA 4.082 4.082 4.190 -0.108 RESID 64 (L): C 177.333 177.333 178.102 -0.769 RESID 64 (L): CA 58.493 58.493 57.228 1.265 RESID 64 (L): CB 42.107 42.107 41.890 0.217 RESID 64 (L): H 8.073 8.073 7.579 0.494 RESID 65 (R): N 118.626 118.626 118.913 -0.287 RESID 65 (R): HA 3.892 3.892 3.862 0.030 RESID 65 (R): C 179.045 179.045 178.519 0.526 RESID 65 (R): CA 59.855 59.855 59.785 0.070 RESID 65 (R): CB 29.935 29.935 30.116 -0.181 RESID 65 (R): H 8.491 8.491 7.828 0.663 RESID 66 (R): N 119.009 119.009 118.767 0.242 RESID 66 (R): HA 3.967 3.967 3.973 -0.006 RESID 66 (R): C 178.943 178.943 178.357 0.586 RESID 66 (R): CA 59.213 59.213 59.242 -0.029 RESID 66 (R): CB 29.551 29.551 29.859 -0.308 RESID 66 (R): H 7.601 7.601 7.757 -0.156 RESID 67 (A): N 122.174 122.174 121.051 1.123 RESID 67 (A): HA 4.177 4.177 4.272 -0.095 RESID 67 (A): C 178.654 178.654 179.630 -0.976 RESID 67 (A): CA 56.094 56.094 54.725 1.369 RESID 67 (A): CB 17.879 17.879 18.229 -0.350 RESID 67 (A): H 8.681 8.681 7.932 0.749 RESID 68 (A): N 119.208 119.208 121.545 -2.337 RESID 68 (A): HA 3.951 3.951 3.998 -0.047 RESID 68 (A): C 179.562 179.562 179.491 0.071 RESID 68 (A): CA 55.565 55.565 55.205 0.360 RESID 68 (A): CB 17.841 17.841 18.408 -0.567 RESID 68 (A): H 9.060 9.060 8.115 0.945 RESID 69 (K): N 119.434 119.434 118.462 0.972 RESID 69 (K): HA 3.990 3.990 4.022 -0.032 RESID 69 (K): C 178.929 178.929 179.081 -0.152 RESID 69 (K): CA 59.535 59.535 59.264 0.271 RESID 69 (K): CB 32.110 32.110 32.393 -0.283 RESID 69 (K): H 7.997 7.997 7.631 0.366 RESID 70 (S): N 116.406 116.406 115.849 0.557 RESID 70 (S): HA 3.908 3.908 4.298 -0.390 RESID 70 (S): C 175.957 175.957 176.406 -0.449 RESID 70 (S): CA 62.776 62.776 61.275 1.501 RESID 70 (S): CB 60.389 60.389 62.181 -1.792 RESID 70 (S): H 8.105 8.105 8.246 -0.141 RESID 71 (L): N 123.712 123.712 122.890 0.822 RESID 71 (L): HA 4.081 4.081 4.318 -0.237 RESID 71 (L): C 176.893 176.893 178.106 -1.213 RESID 71 (L): CA 58.977 58.977 58.307 0.670 RESID 71 (L): CB 42.444 42.444 42.045 0.399 RESID 71 (L): H 8.315 8.315 8.031 0.284 RESID 72 (K): N 117.431 117.431 117.862 -0.431 RESID 72 (K): HA 3.862 3.862 4.008 -0.146 RESID 72 (K): C 179.617 179.617 178.601 1.016 RESID 72 (K): CA 59.540 59.540 58.970 0.570 RESID 72 (K): CB 31.990 31.990 31.732 0.258 RESID 72 (K): H 7.785 7.785 7.512 0.273 RESID 73 (E): N 117.402 117.402 120.007 -2.605 RESID 73 (E): HA 4.019 4.019 4.176 -0.157 RESID 73 (E): C 178.475 178.475 178.896 -0.421 RESID 73 (E): CA 58.645 58.645 58.564 0.081 RESID 73 (E): CB 29.409 29.409 29.164 0.245 RESID 73 (E): H 7.920 7.920 8.179 -0.259 RESID 74 (A): N 122.211 122.211 121.913 0.298 RESID 74 (A): HA 4.319 4.319 4.242 0.077 RESID 74 (A): C 178.839 178.839 179.154 -0.315 RESID 74 (A): CA 54.378 54.378 54.635 -0.257 RESID 74 (A): CB 17.530 17.530 18.872 -1.341 RESID 74 (A): H 8.010 8.010 7.614 0.396 RESID 75 (I): N 113.486 113.486 117.893 -4.407 RESID 75 (I): HA 3.415 3.415 3.767 -0.352 RESID 75 (I): C 177.333 177.333 178.514 -1.181 RESID 75 (I): CA 65.814 65.814 64.702 1.112 RESID 75 (I): CB 38.197 38.197 38.098 0.099 RESID 75 (I): H 7.405 7.405 7.540 -0.135 RESID 76 (T): N 105.977 105.977 112.434 -6.457 RESID 76 (T): HA 3.963 3.963 4.127 -0.164 RESID 76 (T): C 174.609 174.609 175.439 -0.830 RESID 76 (T): CA 63.773 63.773 64.389 -0.616 RESID 76 (T): CB 68.757 68.757 69.129 -0.372 RESID 76 (T): H 7.217 7.217 7.957 -0.740 RESID 77 (A): N 122.534 122.534 123.212 -0.678 RESID 77 (A): HA 4.417 4.417 4.485 -0.068 RESID 77 (A): C 177.085 177.085 177.874 -0.789 RESID 77 (A): CA 51.628 51.628 51.914 -0.286 RESID 77 (A): CB 19.781 19.781 19.509 0.272 RESID 77 (A): H 7.486 7.486 7.350 0.136 RESID 78 (I): N 123.223 123.223 122.373 0.850 RESID 78 (I): HA 4.212 4.212 4.124 0.088 RESID 78 (I): C 174.939 174.939 175.203 -0.264 RESID 78 (I): CA 59.798 59.798 59.840 -0.042 RESID 78 (I): CB 39.616 39.616 37.554 2.062 RESID 78 (I): H 7.428 7.428 7.203 0.225 RESID 79 (P): HA 4.438 4.438 4.509 -0.071 RESID 79 (P): CA 64.085 64.085 62.198 1.887 RESID 79 (P): CB 32.309 32.309 32.295 0.014 RESID 83 (G): N 105.726 105.726 111.019 -5.293 RESID 83 (G): C 175.765 175.765 174.753 1.012 RESID 83 (G): CA 46.491 46.491 45.245 1.246 RESID 83 (G): H 7.613 7.613 8.464 -0.851 RESID 84 (R): HA 3.884 3.884 3.833 0.051 RESID 84 (R): CA 60.321 60.321 58.426 1.895 RESID 84 (R): CB 30.827 30.827 28.947 1.880 RESID 86 (E): HA 3.984 3.984 3.874 0.110 RESID 86 (E): C 179.163 179.163 177.281 1.882 RESID 86 (E): CA 59.196 59.196 58.843 0.353 RESID 86 (E): CB 28.928 28.928 28.388 0.540 RESID 86 (E): H 7.965 7.965 8.714 -0.749 RESID 87 (A): N 122.092 122.092 122.716 -0.624 RESID 87 (A): HA 4.199 4.199 4.081 0.118 RESID 87 (A): C 178.980 178.980 179.321 -0.341 RESID 87 (A): CA 54.669 54.669 53.954 0.715 RESID 87 (A): CB 18.413 18.413 18.748 -0.335 RESID 87 (A): H 8.108 8.108 8.059 0.049 RESID 88 (K): N 118.808 118.808 118.329 0.479 RESID 88 (K): HA 3.893 3.893 3.979 -0.086 RESID 88 (K): C 179.341 179.341 177.684 1.657 RESID 88 (K): CA 60.003 60.003 58.919 1.084 RESID 88 (K): CB 32.226 32.226 32.201 0.025 RESID 88 (K): H 8.501 8.501 7.740 0.761 RESID 89 (E): N 119.454 119.454 117.531 1.923 RESID 89 (E): HA 3.995 3.995 3.991 0.004 RESID 89 (E): C 179.017 179.017 178.645 0.372 RESID 89 (E): CA 58.943 58.943 58.511 0.431 RESID 89 (E): CB 28.832 28.832 28.846 -0.014 RESID 89 (E): H 7.544 7.544 7.774 -0.230 RESID 90 (M): N 119.262 119.262 117.319 1.943 RESID 90 (M): HA 3.284 3.284 3.661 -0.377 RESID 90 (M): C 177.003 177.003 177.664 -0.661 RESID 90 (M): CA 59.168 59.168 57.686 1.482 RESID 90 (M): CB 33.468 33.468 31.709 1.759 RESID 90 (M): H 7.600 7.600 7.354 0.246 RESID 91 (A): N 120.041 120.041 122.240 -2.199 RESID 91 (A): HA 3.868 3.868 3.870 -0.002 RESID 91 (A): C 179.039 179.039 179.046 -0.007 RESID 91 (A): CA 55.030 55.030 55.671 -0.641 RESID 91 (A): CB 18.084 18.084 18.009 0.074 RESID 91 (A): H 8.212 8.212 7.521 0.691 RESID 92 (K): N 118.442 118.442 117.449 0.993 RESID 92 (K): HA 3.922 3.922 3.847 0.075 RESID 92 (K): C 178.874 178.874 178.429 0.445 RESID 92 (K): CA 59.121 59.121 59.437 -0.316 RESID 92 (K): CB 32.243 32.243 31.940 0.303 RESID 92 (K): H 7.819 7.819 7.911 -0.092 RESID 93 (K): N 119.228 119.228 118.223 1.005 RESID 93 (K): HA 3.577 3.577 3.547 0.030 RESID 93 (K): C 176.618 176.618 178.193 -1.575 RESID 93 (K): CA 58.126 58.126 58.426 -0.300 RESID 93 (K): CB 31.145 31.145 31.512 -0.367 RESID 93 (K): H 7.449 7.449 7.153 0.296 RESID 94 (A): N 117.825 117.825 121.166 -3.341 RESID 94 (A): HA 3.781 3.781 3.906 -0.125 RESID 94 (A): C 178.736 178.736 179.564 -0.828 RESID 94 (A): CA 54.878 54.878 55.121 -0.243 RESID 94 (A): CB 17.243 17.243 18.300 -1.057 RESID 94 (A): H 7.698 7.698 7.568 0.130 RESID 95 (E): N 115.361 115.361 118.386 -3.025 RESID 95 (E): HA 3.909 3.909 3.976 -0.067 RESID 95 (E): C 178.984 178.984 179.259 -0.275 RESID 95 (E): CA 59.380 59.380 59.049 0.331 RESID 95 (E): CB 29.476 29.476 28.984 0.492 RESID 95 (E): H 7.907 7.907 7.676 0.231 RESID 96 (E): N 121.608 121.608 119.509 2.099 RESID 96 (E): HA 3.949 3.949 4.004 -0.055 RESID 96 (E): C 180.249 180.249 179.313 0.936 RESID 96 (E): CA 59.197 59.197 59.113 0.084 RESID 96 (E): CB 28.880 28.880 29.082 -0.202 RESID 96 (E): H 7.815 7.815 8.113 -0.298 RESID 97 (W): N 122.511 122.511 118.913 3.598 RESID 97 (W): HA 4.398 4.398 4.032 0.366 RESID 97 (W): C 178.007 178.007 178.700 -0.693 RESID 97 (W): CA 57.736 57.736 58.374 -0.638 RESID 97 (W): CB 27.978 27.978 28.088 -0.110 RESID 97 (W): H 8.069 8.069 7.894 0.175 RESID 98 (L): N 119.235 119.235 120.727 -1.492 RESID 98 (L): HA 4.083 4.083 4.098 -0.015 RESID 98 (L): C 178.599 178.599 178.873 -0.274 RESID 98 (L): CA 57.654 57.654 58.024 -0.370 RESID 98 (L): CB 41.965 41.965 41.719 0.246 RESID 98 (L): H 8.077 8.077 7.726 0.351 RESID 99 (Q): N 117.609 117.609 117.827 -0.218 RESID 99 (Q): HA 4.116 4.116 4.108 0.008 RESID 99 (Q): C 177.636 177.636 178.170 -0.534 RESID 99 (Q): CA 57.720 57.720 57.659 0.061 RESID 99 (Q): CB 28.246 28.246 28.026 0.220 RESID 99 (Q): H 8.077 8.077 8.166 -0.089 RESID 100 (A): N 122.106 122.106 120.163 1.943 RESID 100 (A): HA 4.305 4.305 4.222 0.083 RESID 100 (A): C 179.424 179.424 178.901 0.523 RESID 100 (A): CA 54.053 54.053 54.378 -0.325 RESID 100 (A): CB 18.553 18.553 18.769 -0.216 RESID 100 (A): H 7.944 7.944 7.478 0.466 RESID 101 (E): N 117.817 117.817 117.669 0.148 RESID 101 (E): HA 4.356 4.356 4.449 -0.093 RESID 101 (E): C 177.415 177.415 178.004 -0.589 RESID 101 (E): CA 57.013 57.013 57.674 -0.661 RESID 101 (E): CB 30.399 30.399 30.494 -0.095 RESID 101 (E): H 8.162 8.162 7.783 0.379 RESID 102 (Q): N 118.194 118.194 120.379 -2.185 RESID 102 (Q): HA 4.334 4.334 4.422 -0.088 RESID 102 (Q): C 175.755 175.755 174.981 0.774 RESID 102 (Q): CA 56.327 56.327 55.211 1.116 RESID 102 (Q): CB 29.294 29.294 27.876 1.418 RESID 102 (Q): H 8.094 8.094 8.028 0.066 RESID 103 (N): N 119.032 119.032 122.490 -3.458 RESID 103 (N): HA 4.790 4.790 4.834 -0.044 RESID 103 (N): C 173.949 173.949 174.601 -0.652 RESID 103 (N): CA 53.029 53.029 53.270 -0.241 RESID 103 (N): CB 39.050 39.050 39.440 -0.390 RESID 103 (N): H 8.149 8.149 7.967 0.182 N HA C CA CB H RESID 3 (E): 1.724 0.282 ----- -0.941 -0.448 0.314 RESID 4 (N): ----- 0.254 -0.758 -1.379 0.327 ----- RESID 5 (I): 0.265 0.205 ----- 0.195 0.162 0.400 RESID 6 (A): 1.790 0.254 ----- -0.901 0.325 -0.059 RESID 7 (K): ----- -0.008 -0.186 -0.364 -0.301 ----- RESID 8 (F): 2.636 0.341 -0.831 0.400 1.259 0.509 RESID 9 (E): ----- 0.025 ----- -0.220 0.580 ----- RESID 11 (A): 1.416 -0.046 ----- 0.831 -1.034 0.325 RESID 12 (Y): ----- -0.303 ----- -0.281 -2.436 ----- RESID 13 (K): -3.211 -0.561 ----- 3.091 -1.170 -0.577 RESID 14 (K): ----- -0.219 ----- 0.534 -0.101 -0.424 RESID 15 (A): ----- 0.171 0.150 0.117 -0.177 ----- RESID 16 (E): 2.462 0.083 2.044 0.589 0.101 0.086 RESID 17 (E): 0.926 -0.207 ----- 2.067 0.886 0.437 RESID 18 (L): ----- 0.311 ----- -0.431 -0.285 -0.467 RESID 19 (N): ----- -0.232 -0.032 -0.036 0.143 ----- RESID 20 (Q): -3.151 -0.059 -0.114 -0.377 -1.356 0.482 RESID 21 (G): 2.061 ----- ----- 0.155 ----- 0.143 RESID 23 (L): ----- 0.054 2.909 1.744 -0.500 ----- RESID 24 (M): 6.197 -0.333 ----- ----- -1.649 1.231 RESID 25 (G): -0.635 ----- -0.510 1.296 ----- 0.336 RESID 26 (R): -1.862 -0.072 -0.350 -0.329 -0.057 0.638 RESID 27 (A): -1.574 0.131 0.125 0.747 0.244 -0.545 RESID 28 (L): -1.049 0.142 -0.780 0.704 0.722 -0.273 RESID 29 (Y): -0.763 -0.412 -1.385 1.006 0.252 0.292 RESID 30 (N): -0.671 -0.044 0.884 -0.878 -2.079 0.345 RESID 31 (I): 2.324 -0.304 0.563 1.258 0.640 -0.205 RESID 32 (G): -0.358 ----- -0.491 1.704 ----- 0.094 RESID 33 (L): -1.389 0.069 1.294 0.354 0.062 0.498 RESID 34 (E): 1.816 -0.094 -0.044 -0.338 0.135 -0.394 RESID 35 (K): 0.207 -0.199 0.413 -0.338 -1.319 0.656 RESID 36 (N): 1.203 -0.228 2.167 -0.060 -0.213 0.285 RESID 37 (K): 2.025 -0.013 -0.203 0.911 0.227 -0.130 RESID 38 (M): -1.412 0.001 -0.848 -0.327 0.405 -0.199 RESID 39 (G): 0.078 ----- 0.400 0.742 ----- 0.523 RESID 40 (K): -0.237 0.477 0.281 -2.192 -0.838 -0.074 RESID 41 (A): -1.710 -0.141 0.169 0.977 0.862 -0.700 RESID 42 (R): -1.065 -0.007 0.800 -0.304 -0.858 0.157 RESID 43 (E): 0.913 0.152 0.598 0.050 0.760 -0.385 RESID 44 (A): -1.550 -0.243 -1.127 0.625 0.392 0.919 RESID 45 (A): -2.956 -0.167 -1.261 0.357 -0.736 0.246 RESID 46 (E): -3.801 -0.230 0.221 0.602 -0.354 -0.135 RESID 47 (Y): -1.220 -0.369 -0.004 3.459 -0.728 -0.169 RESID 48 (F): 0.103 0.307 0.068 -0.690 -0.108 0.773 RESID 49 (F): -1.267 0.151 -0.508 0.304 1.299 0.600 RESID 50 (R): -1.037 0.058 0.848 0.161 0.665 0.595 RESID 51 (A): -0.320 -0.259 -2.018 0.151 -1.319 0.550 RESID 52 (A): -1.294 -0.297 -1.796 1.077 -1.419 0.596 RESID 53 (I): -2.434 0.129 0.665 0.412 0.776 0.194 RESID 54 (V): -0.168 0.027 -0.033 -0.056 -0.057 -0.168 RESID 55 (F): -0.768 0.392 0.742 -1.860 0.202 0.784 RESID 56 (Y): -0.811 0.458 1.516 -1.630 -0.436 0.849 RESID 57 (K): 2.777 -0.231 0.069 0.715 -0.395 0.026 RESID 58 (E): -1.157 -0.149 -1.098 -0.525 -0.577 0.089 RESID 59 (H): 1.500 -0.000 0.047 -0.523 -1.133 0.081 RESID 60 (D): -1.686 0.117 -0.994 -1.165 -0.956 0.510 RESID 61 (T): -0.369 -0.300 -0.308 0.969 -0.679 -0.407 RESID 62 (D): -0.319 -0.057 0.492 0.044 0.293 0.424 RESID 63 (G): 2.156 ----- -0.097 0.101 ----- 0.194 RESID 64 (L): -0.332 -0.108 -0.769 1.265 0.217 0.494 RESID 65 (R): -0.287 0.030 0.526 0.070 -0.181 0.663 RESID 66 (R): 0.242 -0.006 0.586 -0.029 -0.308 -0.156 RESID 67 (A): 1.123 -0.095 -0.976 1.369 -0.350 0.749 RESID 68 (A): -2.337 -0.047 0.071 0.360 -0.567 0.945 RESID 69 (K): 0.972 -0.032 -0.152 0.271 -0.283 0.366 RESID 70 (S): 0.557 -0.390 -0.449 1.501 -1.792 -0.141 RESID 71 (L): 0.822 -0.237 -1.213 0.670 0.399 0.284 RESID 72 (K): -0.431 -0.146 1.016 0.570 0.258 0.273 RESID 73 (E): -2.605 -0.157 -0.421 0.081 0.245 -0.259 RESID 74 (A): 0.298 0.077 -0.315 -0.257 -1.341 0.396 RESID 75 (I): -4.407 -0.352 -1.181 1.112 0.099 -0.135 RESID 76 (T): -6.457 -0.164 -0.830 -0.616 -0.372 -0.740 RESID 77 (A): -0.678 -0.068 -0.789 -0.286 0.272 0.136 RESID 78 (I): 0.850 0.088 -0.264 -0.042 2.062 0.225 RESID 79 (P): ----- -0.071 ----- 1.887 0.014 ----- RESID 83 (G): -5.293 ----- 1.012 1.246 ----- -0.851 RESID 84 (R): ----- 0.051 ----- 1.895 1.880 ----- RESID 86 (E): ----- 0.110 1.882 0.353 0.540 -0.749 RESID 87 (A): -0.624 0.118 -0.341 0.715 -0.335 0.049 RESID 88 (K): 0.479 -0.086 1.657 1.084 0.025 0.761 RESID 89 (E): 1.923 0.004 0.372 0.431 -0.014 -0.230 RESID 90 (M): 1.943 -0.377 -0.661 1.482 1.759 0.246 RESID 91 (A): -2.199 -0.002 -0.007 -0.641 0.074 0.691 RESID 92 (K): 0.993 0.075 0.445 -0.316 0.303 -0.092 RESID 93 (K): 1.005 0.030 -1.575 -0.300 -0.367 0.296 RESID 94 (A): -3.341 -0.125 -0.828 -0.243 -1.057 0.130 RESID 95 (E): -3.025 -0.067 -0.275 0.331 0.492 0.231 RESID 96 (E): 2.099 -0.055 0.936 0.084 -0.202 -0.298 RESID 97 (W): 3.598 0.366 -0.693 -0.638 -0.110 0.175 RESID 98 (L): -1.492 -0.015 -0.274 -0.370 0.246 0.351 RESID 99 (Q): -0.218 0.008 -0.534 0.061 0.220 -0.089 RESID 100 (A): 1.943 0.083 0.523 -0.325 -0.216 0.466 RESID 101 (E): 0.148 -0.093 -0.589 -0.661 -0.095 0.379 RESID 102 (Q): -2.185 -0.088 0.774 1.116 1.418 0.066 RESID 103 (N): -3.458 -0.044 -0.652 -0.241 -0.390 0.182 DATA CS_STAT_INFO N RMS: 2.072 ppm Count: 83 Average Difference: 0.314 +/- 2.060 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 102 Average Difference: 0.041 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 82 Average Difference: 0.028 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 95 Average Difference: -0.269 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 0.813 ppm Count: 90 Average Difference: 0.105 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 86 Average Difference: -0.171 +/- 0.426 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.574 4.574 4.666 -0.092 RESID 2 (D): C 176.630 176.630 176.425 0.205 RESID 2 (D): CA 55.042 55.042 53.482 1.560 RESID 2 (D): CB 40.901 40.901 42.606 -1.705 RESID 3 (E): N 121.683 121.683 121.980 -0.297 RESID 3 (E): HA 4.180 4.180 4.066 0.114 RESID 3 (E): CA 57.896 57.896 59.261 -1.365 RESID 3 (E): CB 29.407 29.407 29.565 -0.158 RESID 3 (E): H 8.889 8.889 8.517 0.372 RESID 4 (N): HA 4.445 4.445 4.447 -0.002 RESID 4 (N): C 176.095 176.095 177.311 -1.216 RESID 4 (N): CA 54.645 54.645 55.496 -0.851 RESID 4 (N): CB 37.806 37.806 37.664 0.142 RESID 5 (I): N 119.355 119.355 121.106 -1.751 RESID 5 (I): HA 3.877 3.877 4.008 -0.131 RESID 5 (I): CA 64.081 64.081 64.121 -0.040 RESID 5 (I): CB 37.691 37.691 37.575 0.116 RESID 5 (I): H 8.018 8.018 7.804 0.214 RESID 6 (A): N 123.430 123.430 121.739 1.691 RESID 6 (A): HA 4.249 4.249 4.287 -0.038 RESID 6 (A): CA 54.171 54.171 54.847 -0.676 RESID 6 (A): CB 18.244 18.244 18.273 -0.029 RESID 6 (A): H 8.041 8.041 7.989 0.052 RESID 7 (K): HA 4.030 4.030 3.947 0.083 RESID 7 (K): C 178.778 178.778 178.763 0.015 RESID 7 (K): CA 58.754 58.754 58.827 -0.073 RESID 7 (K): CB 32.013 32.013 31.585 0.428 RESID 8 (F): N 120.439 120.439 117.432 3.007 RESID 8 (F): HA 4.674 4.674 4.319 0.355 RESID 8 (F): C 177.470 177.470 178.020 -0.550 RESID 8 (F): CA 59.155 59.155 60.382 -1.227 RESID 8 (F): CB 39.276 39.276 37.993 1.283 RESID 8 (F): H 7.908 7.908 7.068 0.840 RESID 9 (E): HA 4.129 4.129 4.105 0.024 RESID 9 (E): CA 59.112 59.112 59.344 -0.232 RESID 9 (E): CB 29.794 29.794 29.445 0.349 RESID 11 (A): N 122.712 122.712 122.393 0.319 RESID 11 (A): HA 4.206 4.206 4.207 -0.001 RESID 11 (A): CA 54.170 54.170 53.902 0.268 RESID 11 (A): CB 18.261 18.261 19.140 -0.879 RESID 11 (A): H 7.945 7.945 7.748 0.197 RESID 12 (Y): HA 4.121 4.121 4.430 -0.309 RESID 12 (Y): CA 59.166 59.166 58.410 0.756 RESID 12 (Y): CB 38.000 38.000 37.261 0.739 RESID 13 (K): N 120.452 120.452 126.913 -6.461 RESID 13 (K): HA 4.040 4.040 4.248 -0.208 RESID 13 (K): CA 57.813 57.813 57.793 0.020 RESID 13 (K): CB 32.327 32.327 33.392 -1.065 RESID 13 (K): H 8.017 8.017 8.002 0.015 RESID 14 (K): HA 4.154 4.154 4.548 -0.394 RESID 14 (K): CA 57.675 57.675 56.328 1.347 RESID 14 (K): CB 32.196 32.196 33.453 -1.257 RESID 14 (K): H 8.011 8.011 8.001 0.010 RESID 15 (A): HA 4.272 4.272 4.728 -0.456 RESID 15 (A): C 179.056 179.056 178.359 0.697 RESID 15 (A): CA 53.971 53.971 52.600 1.371 RESID 15 (A): CB 18.684 18.684 19.173 -0.489 RESID 16 (E): N 120.136 120.136 119.087 1.049 RESID 16 (E): HA 4.215 4.215 4.095 0.120 RESID 16 (E): C 179.176 179.176 177.030 2.146 RESID 16 (E): CA 58.499 58.499 58.424 0.075 RESID 16 (E): CB 29.915 29.915 28.979 0.936 RESID 16 (E): H 8.599 8.599 8.427 0.172 RESID 17 (E): N 120.683 120.683 119.161 1.522 RESID 17 (E): HA 4.074 4.074 4.237 -0.163 RESID 17 (E): CA 58.104 58.104 56.446 1.658 RESID 17 (E): CB 29.718 29.718 29.939 -0.221 RESID 17 (E): H 8.009 8.009 8.243 -0.234 RESID 18 (L): HA 4.330 4.330 4.471 -0.141 RESID 18 (L): CA 54.498 54.498 54.023 0.475 RESID 18 (L): CB 41.969 41.969 43.403 -1.434 RESID 18 (L): H 7.614 7.614 7.750 -0.136 RESID 19 (N): HA 4.409 4.409 4.756 -0.347 RESID 19 (N): C 174.609 174.609 174.776 -0.167 RESID 19 (N): CA 53.676 53.676 53.041 0.635 RESID 19 (N): CB 37.825 37.825 36.967 0.858 RESID 20 (Q): N 118.736 118.736 118.972 -0.236 RESID 20 (Q): HA 4.460 4.460 4.443 0.017 RESID 20 (Q): C 176.659 176.659 175.430 1.229 RESID 20 (Q): CA 54.688 54.688 54.685 0.002 RESID 20 (Q): CB 28.164 28.164 28.950 -0.786 RESID 20 (Q): H 8.340 8.340 7.571 0.769 RESID 21 (G): N 111.864 111.864 107.217 4.647 RESID 21 (G): CA 47.053 47.053 44.703 2.350 RESID 21 (G): H 8.455 8.455 7.751 0.704 RESID 23 (L): HA 4.263 4.263 4.048 0.215 RESID 23 (L): C 179.620 179.620 177.089 2.531 RESID 23 (L): CA 56.394 56.394 56.772 -0.377 RESID 23 (L): CB 41.551 41.551 42.394 -0.843 RESID 24 (M): N 120.657 120.657 115.232 5.425 RESID 24 (M): HA 4.077 4.077 4.294 -0.217 RESID 24 (M): CB 34.035 34.035 34.590 -0.555 RESID 24 (M): H 8.219 8.219 7.362 0.857 RESID 25 (G): N 106.956 106.956 105.233 1.723 RESID 25 (G): C 175.016 175.016 175.753 -0.737 RESID 25 (G): CA 47.771 47.771 45.292 2.479 RESID 25 (G): H 8.589 8.589 8.154 0.435 RESID 26 (R): N 119.970 119.970 123.035 -3.065 RESID 26 (R): HA 4.216 4.216 4.393 -0.177 RESID 26 (R): C 177.966 177.966 177.482 0.484 RESID 26 (R): CA 59.727 59.727 59.707 0.020 RESID 26 (R): CB 30.263 30.263 30.057 0.206 RESID 26 (R): H 8.297 8.297 7.761 0.536 RESID 27 (A): N 121.499 121.499 121.131 0.368 RESID 27 (A): HA 4.264 4.264 4.183 0.081 RESID 27 (A): C 179.878 179.878 180.175 -0.297 RESID 27 (A): CA 55.700 55.700 54.978 0.722 RESID 27 (A): CB 18.323 18.323 17.952 0.371 RESID 27 (A): H 7.816 7.816 8.505 -0.689 RESID 28 (L): N 117.285 117.285 119.000 -1.715 RESID 28 (L): HA 4.027 4.027 3.975 0.052 RESID 28 (L): C 178.158 178.158 178.863 -0.705 RESID 28 (L): CA 58.094 58.094 57.594 0.500 RESID 28 (L): CB 42.254 42.254 41.866 0.388 RESID 28 (L): H 8.066 8.066 7.782 0.284 RESID 29 (Y): N 119.594 119.594 120.184 -0.590 RESID 29 (Y): HA 3.994 3.994 4.379 -0.385 RESID 29 (Y): C 176.382 176.382 177.798 -1.416 RESID 29 (Y): CA 62.667 62.667 61.839 0.828 RESID 29 (Y): CB 38.910 38.910 38.556 0.354 RESID 29 (Y): H 8.568 8.568 8.007 0.561 RESID 30 (N): N 116.978 116.978 117.142 -0.164 RESID 30 (N): HA 4.261 4.261 4.108 0.153 RESID 30 (N): C 178.521 178.521 177.329 1.192 RESID 30 (N): CA 55.924 55.924 55.799 0.125 RESID 30 (N): CB 36.463 36.463 38.218 -1.755 RESID 30 (N): H 8.290 8.290 7.978 0.312 RESID 31 (I): N 122.107 122.107 120.343 1.764 RESID 31 (I): HA 3.357 3.357 3.579 -0.222 RESID 31 (I): C 178.007 178.007 177.535 0.472 RESID 31 (I): CA 66.197 66.197 64.834 1.363 RESID 31 (I): CB 37.686 37.686 37.307 0.379 RESID 31 (I): H 8.006 8.006 7.851 0.155 RESID 32 (G): N 107.810 107.810 107.713 0.097 RESID 32 (G): C 175.187 175.187 175.696 -0.509 RESID 32 (G): CA 48.520 48.520 46.810 1.710 RESID 32 (G): H 7.880 7.880 7.805 0.075 RESID 33 (L): N 120.587 120.587 121.030 -0.443 RESID 33 (L): HA 4.056 4.056 4.110 -0.054 RESID 33 (L): C 180.635 180.635 178.969 1.666 RESID 33 (L): CA 58.151 58.151 57.542 0.609 RESID 33 (L): CB 41.677 41.677 41.623 0.054 RESID 33 (L): H 8.117 8.117 7.909 0.208 RESID 34 (E): N 120.332 120.332 117.864 2.468 RESID 34 (E): HA 3.973 3.973 4.141 -0.168 RESID 34 (E): C 179.479 179.479 179.085 0.394 RESID 34 (E): CA 58.862 58.862 58.899 -0.037 RESID 34 (E): CB 29.151 29.151 28.766 0.385 RESID 34 (E): H 7.763 7.763 7.659 0.104 RESID 35 (K): N 118.642 118.642 119.784 -1.142 RESID 35 (K): HA 3.913 3.913 4.056 -0.143 RESID 35 (K): C 179.149 179.149 178.675 0.474 RESID 35 (K): CA 57.842 57.842 58.840 -0.998 RESID 35 (K): CB 30.714 30.714 31.982 -1.268 RESID 35 (K): H 8.573 8.573 7.882 0.691 RESID 36 (N): N 119.047 119.047 117.298 1.749 RESID 36 (N): HA 4.308 4.308 4.488 -0.180 RESID 36 (N): C 179.782 179.782 177.334 2.448 RESID 36 (N): CA 55.659 55.659 55.645 0.014 RESID 36 (N): CB 38.192 38.192 38.422 -0.230 RESID 36 (N): H 8.348 8.348 8.225 0.123 RESID 37 (K): N 121.477 121.477 120.088 1.389 RESID 37 (K): HA 4.084 4.084 4.138 -0.054 RESID 37 (K): C 177.938 177.938 177.968 -0.030 RESID 37 (K): CA 59.290 59.290 58.559 0.731 RESID 37 (K): CB 32.209 32.209 32.329 -0.120 RESID 37 (K): H 7.956 7.956 7.663 0.293 RESID 38 (M): N 114.976 114.976 115.604 -0.628 RESID 38 (M): HA 4.519 4.519 4.489 0.030 RESID 38 (M): C 175.847 175.847 176.074 -0.227 RESID 38 (M): CA 55.264 55.264 55.581 -0.317 RESID 38 (M): CB 33.388 33.388 33.168 0.220 RESID 38 (M): H 7.394 7.394 7.641 -0.247 RESID 39 (G): N 107.575 107.575 106.491 1.084 RESID 39 (G): C 174.994 174.994 175.325 -0.331 RESID 39 (G): CA 45.751 45.751 45.616 0.135 RESID 39 (G): H 7.906 7.906 7.423 0.483 RESID 40 (K): N 122.563 122.563 122.408 0.155 RESID 40 (K): HA 4.736 4.736 4.332 0.404 RESID 40 (K): C 175.847 175.847 175.835 0.012 RESID 40 (K): CA 53.380 53.380 54.789 -1.409 RESID 40 (K): CB 30.422 30.422 30.687 -0.265 RESID 40 (K): H 7.958 7.958 8.271 -0.313 RESID 41 (A): N 123.662 123.662 123.501 0.161 RESID 41 (A): HA 4.135 4.135 4.074 0.061 RESID 41 (A): C 178.736 178.736 178.781 -0.045 RESID 41 (A): CA 55.729 55.729 55.117 0.612 RESID 41 (A): CB 19.966 19.966 18.855 1.111 RESID 41 (A): H 7.487 7.487 7.935 -0.448 RESID 42 (R): N 118.612 118.612 118.792 -0.180 RESID 42 (R): HA 4.000 4.000 4.003 -0.003 RESID 42 (R): C 178.901 178.901 178.471 0.430 RESID 42 (R): CA 58.797 58.797 58.873 -0.076 RESID 42 (R): CB 28.874 28.874 29.516 -0.642 RESID 42 (R): H 8.864 8.864 8.601 0.263 RESID 43 (E): N 120.194 120.194 119.034 1.160 RESID 43 (E): HA 4.123 4.123 4.045 0.078 RESID 43 (E): C 178.901 178.901 178.435 0.466 RESID 43 (E): CA 59.438 59.438 57.965 1.473 RESID 43 (E): CB 29.934 29.934 28.972 0.962 RESID 43 (E): H 8.062 8.062 7.734 0.328 RESID 44 (A): N 121.369 121.369 123.764 -2.395 RESID 44 (A): HA 3.573 3.573 3.762 -0.189 RESID 44 (A): C 177.911 177.911 178.888 -0.977 RESID 44 (A): CA 55.762 55.762 55.195 0.567 RESID 44 (A): CB 18.548 18.548 18.127 0.421 RESID 44 (A): H 8.627 8.627 8.013 0.614 RESID 45 (A): N 117.108 117.108 119.700 -2.592 RESID 45 (A): HA 4.085 4.085 4.206 -0.121 RESID 45 (A): C 178.078 178.078 179.308 -1.230 RESID 45 (A): CA 55.576 55.576 55.193 0.383 RESID 45 (A): CB 17.440 17.440 18.192 -0.752 RESID 45 (A): H 8.310 8.310 8.000 0.310 RESID 46 (E): N 115.941 115.941 119.756 -3.815 RESID 46 (E): HA 3.919 3.919 4.199 -0.280 RESID 46 (E): C 179.341 179.341 179.094 0.247 RESID 46 (E): CA 59.757 59.757 59.022 0.736 RESID 46 (E): CB 29.137 29.137 29.356 -0.219 RESID 46 (E): H 7.451 7.451 7.701 -0.250 RESID 47 (Y): N 117.925 117.925 119.483 -1.558 RESID 47 (Y): HA 3.845 3.845 4.210 -0.365 RESID 47 (Y): C 178.544 178.544 178.703 -0.159 RESID 47 (Y): CA 64.664 64.664 61.395 3.269 RESID 47 (Y): CB 37.314 37.314 37.994 -0.680 RESID 47 (Y): H 7.746 7.746 7.859 -0.113 RESID 48 (F): N 118.758 118.758 118.288 0.470 RESID 48 (F): HA 4.748 4.748 4.462 0.286 RESID 48 (F): C 178.227 178.227 178.183 0.044 RESID 48 (F): CA 59.553 59.553 59.962 -0.409 RESID 48 (F): CB 38.149 38.149 38.218 -0.069 RESID 48 (F): H 9.054 9.054 8.187 0.867 RESID 49 (F): N 120.234 120.234 121.932 -1.698 RESID 49 (F): HA 4.498 4.498 4.363 0.135 RESID 49 (F): C 176.645 176.645 177.344 -0.699 RESID 49 (F): CA 61.221 61.221 60.855 0.366 RESID 49 (F): CB 40.289 40.289 39.137 1.152 RESID 49 (F): H 8.981 8.981 8.298 0.683 RESID 50 (R): N 117.925 117.925 118.528 -0.603 RESID 50 (R): HA 3.780 3.780 3.787 -0.007 RESID 50 (R): C 179.369 179.369 178.590 0.779 RESID 50 (R): CA 59.829 59.829 59.325 0.504 RESID 50 (R): CB 30.523 30.523 29.991 0.532 RESID 50 (R): H 8.450 8.450 8.240 0.210 RESID 51 (A): N 120.897 120.897 122.286 -1.389 RESID 51 (A): HA 3.716 3.716 4.146 -0.430 RESID 51 (A): C 177.085 177.085 179.258 -2.173 RESID 51 (A): CA 55.098 55.098 55.148 -0.050 RESID 51 (A): CB 17.266 17.266 18.574 -1.308 RESID 51 (A): H 8.697 8.697 8.218 0.479 RESID 52 (A): N 120.007 120.007 121.122 -1.115 RESID 52 (A): HA 4.069 4.069 4.281 -0.212 RESID 52 (A): C 178.067 178.067 179.814 -1.747 RESID 52 (A): CA 56.108 56.108 55.152 0.956 RESID 52 (A): CB 17.253 17.253 18.712 -1.459 RESID 52 (A): H 8.483 8.483 7.970 0.513 RESID 53 (I): N 116.864 116.864 119.134 -2.270 RESID 53 (I): HA 3.183 3.183 3.121 0.062 RESID 53 (I): C 178.323 178.323 177.649 0.674 RESID 53 (I): CA 65.765 65.765 65.347 0.417 RESID 53 (I): CB 38.476 38.476 37.672 0.804 RESID 53 (I): H 8.033 8.033 7.832 0.201 RESID 54 (V): N 119.604 119.604 119.850 -0.246 RESID 54 (V): HA 3.491 3.491 3.454 0.037 RESID 54 (V): C 178.200 178.200 178.257 -0.057 RESID 54 (V): CA 66.376 66.376 66.377 -0.001 RESID 54 (V): CB 31.408 31.408 31.399 0.009 RESID 54 (V): H 7.126 7.126 7.364 -0.238 RESID 55 (F): N 118.386 118.386 117.869 0.517 RESID 55 (F): HA 4.536 4.536 4.137 0.399 RESID 55 (F): C 178.571 178.571 177.605 0.966 RESID 55 (F): CA 59.487 59.487 61.463 -1.976 RESID 55 (F): CB 38.157 38.157 38.026 0.131 RESID 55 (F): H 9.061 9.061 8.064 0.997 RESID 56 (Y): N 119.488 119.488 120.941 -1.453 RESID 56 (Y): HA 4.351 4.351 3.936 0.415 RESID 56 (Y): C 178.871 178.871 176.981 1.890 RESID 56 (Y): CA 59.494 59.494 60.908 -1.414 RESID 56 (Y): CB 37.803 37.803 38.022 -0.219 RESID 56 (Y): H 8.975 8.975 8.001 0.974 RESID 57 (K): N 121.083 121.083 117.418 3.665 RESID 57 (K): HA 3.463 3.463 3.621 -0.158 RESID 57 (K): C 178.103 178.103 177.991 0.112 RESID 57 (K): CA 58.845 58.845 58.236 0.609 RESID 57 (K): CB 31.725 31.725 31.926 -0.201 RESID 57 (K): H 7.753 7.753 7.769 -0.016 RESID 58 (E): N 114.098 114.098 115.055 -0.957 RESID 58 (E): HA 4.157 4.157 4.284 -0.127 RESID 58 (E): C 175.655 175.655 176.271 -0.616 RESID 58 (E): CA 55.134 55.134 56.044 -0.910 RESID 58 (E): CB 29.640 29.640 30.189 -0.549 RESID 58 (E): H 7.849 7.849 7.645 0.204 RESID 59 (H): N 115.781 115.781 113.653 2.128 RESID 59 (H): HA 4.210 4.210 4.349 -0.139 RESID 59 (H): C 173.784 173.784 174.308 -0.524 RESID 59 (H): CA 56.411 56.411 57.019 -0.608 RESID 59 (H): CB 25.838 25.838 27.082 -1.244 RESID 59 (H): H 7.659 7.659 7.116 0.543 RESID 60 (D): N 118.780 118.780 120.126 -1.346 RESID 60 (D): HA 4.859 4.859 4.749 0.110 RESID 60 (D): C 175.847 175.847 176.734 -0.887 RESID 60 (D): CA 51.803 51.803 53.212 -1.409 RESID 60 (D): CB 40.131 40.131 40.946 -0.815 RESID 60 (D): H 8.660 8.660 8.225 0.435 RESID 61 (T): N 118.884 118.884 119.297 -0.413 RESID 61 (T): HA 3.763 3.763 4.073 -0.310 RESID 61 (T): C 175.886 175.886 176.311 -0.425 RESID 61 (T): CA 66.159 66.159 65.435 0.724 RESID 61 (T): CB 68.168 68.168 68.808 -0.640 RESID 61 (T): H 7.955 7.955 8.238 -0.283 RESID 62 (D): N 121.668 121.668 122.479 -0.811 RESID 62 (D): HA 4.262 4.262 4.266 -0.004 RESID 62 (D): C 178.461 178.461 178.028 0.433 RESID 62 (D): CA 57.449 57.449 57.622 -0.173 RESID 62 (D): CB 40.935 40.935 40.360 0.575 RESID 62 (D): H 8.298 8.298 8.302 -0.004 RESID 63 (G): N 109.003 109.003 107.354 1.649 RESID 63 (G): C 175.517 175.517 175.846 -0.329 RESID 63 (G): CA 46.059 46.059 45.758 0.301 RESID 63 (G): H 8.018 8.018 8.055 -0.037 RESID 64 (L): N 122.504 122.504 122.963 -0.459 RESID 64 (L): HA 4.082 4.082 4.195 -0.113 RESID 64 (L): C 177.333 177.333 178.316 -0.983 RESID 64 (L): CA 58.493 58.493 57.699 0.794 RESID 64 (L): CB 42.107 42.107 41.920 0.187 RESID 64 (L): H 8.073 8.073 7.890 0.183 RESID 65 (R): N 118.626 118.626 118.531 0.095 RESID 65 (R): HA 3.892 3.892 3.908 -0.016 RESID 65 (R): C 179.045 179.045 178.432 0.613 RESID 65 (R): CA 59.855 59.855 59.774 0.081 RESID 65 (R): CB 29.935 29.935 30.037 -0.102 RESID 65 (R): H 8.491 8.491 7.623 0.868 RESID 66 (R): N 119.009 119.009 119.180 -0.171 RESID 66 (R): HA 3.967 3.967 3.976 -0.009 RESID 66 (R): C 178.943 178.943 178.130 0.813 RESID 66 (R): CA 59.213 59.213 59.098 0.115 RESID 66 (R): CB 29.551 29.551 29.902 -0.351 RESID 66 (R): H 7.601 7.601 7.808 -0.207 RESID 67 (A): N 122.174 122.174 121.008 1.166 RESID 67 (A): HA 4.177 4.177 4.271 -0.094 RESID 67 (A): C 178.654 178.654 179.466 -0.812 RESID 67 (A): CA 56.094 56.094 54.762 1.332 RESID 67 (A): CB 17.879 17.879 18.253 -0.374 RESID 67 (A): H 8.681 8.681 7.997 0.684 RESID 68 (A): N 119.208 119.208 121.636 -2.428 RESID 68 (A): HA 3.951 3.951 4.002 -0.051 RESID 68 (A): C 179.562 179.562 179.469 0.093 RESID 68 (A): CA 55.565 55.565 54.986 0.579 RESID 68 (A): CB 17.841 17.841 18.350 -0.509 RESID 68 (A): H 9.060 9.060 7.831 1.229 RESID 69 (K): N 119.434 119.434 118.580 0.854 RESID 69 (K): HA 3.990 3.990 3.929 0.061 RESID 69 (K): C 178.929 178.929 179.124 -0.195 RESID 69 (K): CA 59.535 59.535 59.598 -0.063 RESID 69 (K): CB 32.110 32.110 32.226 -0.116 RESID 69 (K): H 7.997 7.997 8.251 -0.254 RESID 70 (S): N 116.406 116.406 114.921 1.485 RESID 70 (S): HA 3.908 3.908 4.386 -0.478 RESID 70 (S): C 175.957 175.957 176.380 -0.423 RESID 70 (S): CA 62.776 62.776 60.459 2.317 RESID 70 (S): CB 60.389 60.389 62.346 -1.957 RESID 70 (S): H 8.105 8.105 7.744 0.361 RESID 71 (L): N 123.712 123.712 122.978 0.734 RESID 71 (L): HA 4.081 4.081 4.283 -0.202 RESID 71 (L): C 176.893 176.893 178.185 -1.292 RESID 71 (L): CA 58.977 58.977 58.418 0.559 RESID 71 (L): CB 42.444 42.444 41.987 0.457 RESID 71 (L): H 8.315 8.315 7.866 0.449 RESID 72 (K): N 117.431 117.431 117.620 -0.189 RESID 72 (K): HA 3.862 3.862 3.955 -0.093 RESID 72 (K): C 179.617 179.617 178.795 0.822 RESID 72 (K): CA 59.540 59.540 59.518 0.022 RESID 72 (K): CB 31.990 31.990 31.823 0.167 RESID 72 (K): H 7.785 7.785 7.755 0.030 RESID 73 (E): N 117.402 117.402 120.429 -3.027 RESID 73 (E): HA 4.019 4.019 4.148 -0.129 RESID 73 (E): C 178.475 178.475 178.581 -0.106 RESID 73 (E): CA 58.645 58.645 58.715 -0.070 RESID 73 (E): CB 29.409 29.409 29.525 -0.116 RESID 73 (E): H 7.920 7.920 7.663 0.257 RESID 74 (A): N 122.211 122.211 121.871 0.340 RESID 74 (A): HA 4.319 4.319 4.381 -0.062 RESID 74 (A): C 178.839 178.839 179.562 -0.723 RESID 74 (A): CA 54.378 54.378 54.804 -0.427 RESID 74 (A): CB 17.530 17.530 18.913 -1.383 RESID 74 (A): H 8.010 8.010 7.766 0.244 RESID 75 (I): N 113.486 113.486 118.184 -4.698 RESID 75 (I): HA 3.415 3.415 3.648 -0.233 RESID 75 (I): C 177.333 177.333 177.781 -0.448 RESID 75 (I): CA 65.814 65.814 64.927 0.887 RESID 75 (I): CB 38.197 38.197 37.929 0.268 RESID 75 (I): H 7.405 7.405 8.073 -0.668 RESID 76 (T): N 105.977 105.977 112.823 -6.846 RESID 76 (T): HA 3.963 3.963 4.033 -0.070 RESID 76 (T): C 174.609 174.609 176.135 -1.526 RESID 76 (T): CA 63.773 63.773 65.634 -1.861 RESID 76 (T): CB 68.757 68.757 68.356 0.401 RESID 76 (T): H 7.217 7.217 7.851 -0.634 RESID 77 (A): N 122.534 122.534 123.927 -1.393 RESID 77 (A): HA 4.417 4.417 4.423 -0.006 RESID 77 (A): C 177.085 177.085 177.913 -0.828 RESID 77 (A): CA 51.628 51.628 52.346 -0.718 RESID 77 (A): CB 19.781 19.781 18.946 0.835 RESID 77 (A): H 7.486 7.486 7.169 0.317 RESID 78 (I): N 123.223 123.223 122.762 0.461 RESID 78 (I): HA 4.212 4.212 4.104 0.108 RESID 78 (I): C 174.939 174.939 173.893 1.046 RESID 78 (I): CA 59.798 59.798 59.725 0.073 RESID 78 (I): CB 39.616 39.616 37.787 1.829 RESID 78 (I): H 7.428 7.428 7.340 0.088 RESID 79 (P): HA 4.438 4.438 4.334 0.104 RESID 79 (P): CA 64.085 64.085 63.404 0.681 RESID 79 (P): CB 32.309 32.309 32.046 0.263 RESID 83 (G): N 105.726 105.726 105.460 0.266 RESID 83 (G): C 175.765 175.765 173.682 2.083 RESID 83 (G): CA 46.491 46.491 45.737 0.754 RESID 83 (G): H 7.613 7.613 7.657 -0.044 RESID 84 (R): HA 3.884 3.884 3.802 0.082 RESID 84 (R): CA 60.321 60.321 58.336 1.985 RESID 84 (R): CB 30.827 30.827 28.644 2.183 RESID 86 (E): HA 3.984 3.984 4.060 -0.076 RESID 86 (E): C 179.163 179.163 177.886 1.277 RESID 86 (E): CA 59.196 59.196 58.844 0.352 RESID 86 (E): CB 28.928 28.928 29.179 -0.251 RESID 86 (E): H 7.965 7.965 7.908 0.057 RESID 87 (A): N 122.092 122.092 120.924 1.168 RESID 87 (A): HA 4.199 4.199 4.117 0.082 RESID 87 (A): C 178.980 178.980 178.963 0.017 RESID 87 (A): CA 54.669 54.669 53.771 0.898 RESID 87 (A): CB 18.413 18.413 18.230 0.183 RESID 87 (A): H 8.108 8.108 7.996 0.112 RESID 88 (K): N 118.808 118.808 118.723 0.085 RESID 88 (K): HA 3.893 3.893 3.981 -0.088 RESID 88 (K): C 179.341 179.341 178.410 0.931 RESID 88 (K): CA 60.003 60.003 59.444 0.559 RESID 88 (K): CB 32.226 32.226 32.324 -0.098 RESID 88 (K): H 8.501 8.501 7.732 0.769 RESID 89 (E): N 119.454 119.454 117.982 1.472 RESID 89 (E): HA 3.995 3.995 3.950 0.045 RESID 89 (E): C 179.017 179.017 178.652 0.365 RESID 89 (E): CA 58.943 58.943 58.903 0.041 RESID 89 (E): CB 28.832 28.832 28.839 -0.007 RESID 89 (E): H 7.544 7.544 7.894 -0.350 RESID 90 (M): N 119.262 119.262 117.750 1.512 RESID 90 (M): HA 3.284 3.284 3.527 -0.243 RESID 90 (M): C 177.003 177.003 177.870 -0.867 RESID 90 (M): CA 59.168 59.168 58.575 0.593 RESID 90 (M): CB 33.468 33.468 31.745 1.723 RESID 90 (M): H 7.600 7.600 7.341 0.259 RESID 91 (A): N 120.041 120.041 122.479 -2.438 RESID 91 (A): HA 3.868 3.868 3.997 -0.129 RESID 91 (A): C 179.039 179.039 179.356 -0.317 RESID 91 (A): CA 55.030 55.030 55.086 -0.056 RESID 91 (A): CB 18.084 18.084 17.954 0.130 RESID 91 (A): H 8.212 8.212 7.761 0.451 RESID 92 (K): N 118.442 118.442 117.737 0.705 RESID 92 (K): HA 3.922 3.922 3.863 0.059 RESID 92 (K): C 178.874 178.874 178.951 -0.077 RESID 92 (K): CA 59.121 59.121 59.401 -0.280 RESID 92 (K): CB 32.243 32.243 32.045 0.198 RESID 92 (K): H 7.819 7.819 7.430 0.389 RESID 93 (K): N 119.228 119.228 119.021 0.207 RESID 93 (K): HA 3.577 3.577 3.664 -0.087 RESID 93 (K): C 176.618 176.618 178.210 -1.592 RESID 93 (K): CA 58.126 58.126 58.544 -0.417 RESID 93 (K): CB 31.145 31.145 31.783 -0.638 RESID 93 (K): H 7.449 7.449 7.704 -0.255 RESID 94 (A): N 117.825 117.825 120.711 -2.886 RESID 94 (A): HA 3.781 3.781 3.946 -0.165 RESID 94 (A): C 178.736 178.736 179.363 -0.627 RESID 94 (A): CA 54.878 54.878 55.219 -0.341 RESID 94 (A): CB 17.243 17.243 18.314 -1.071 RESID 94 (A): H 7.698 7.698 7.862 -0.164 RESID 95 (E): N 115.361 115.361 118.732 -3.371 RESID 95 (E): HA 3.909 3.909 4.096 -0.187 RESID 95 (E): C 178.984 178.984 178.838 0.146 RESID 95 (E): CA 59.380 59.380 59.179 0.201 RESID 95 (E): CB 29.476 29.476 29.536 -0.060 RESID 95 (E): H 7.907 7.907 7.786 0.121 RESID 96 (E): N 121.608 121.608 119.861 1.747 RESID 96 (E): HA 3.949 3.949 4.061 -0.112 RESID 96 (E): C 180.249 180.249 179.291 0.958 RESID 96 (E): CA 59.197 59.197 59.193 0.004 RESID 96 (E): CB 28.880 28.880 29.117 -0.237 RESID 96 (E): H 7.815 7.815 7.896 -0.081 RESID 97 (W): N 122.511 122.511 119.527 2.984 RESID 97 (W): HA 4.398 4.398 4.344 0.054 RESID 97 (W): C 178.007 178.007 178.734 -0.727 RESID 97 (W): CA 57.736 57.736 58.896 -1.160 RESID 97 (W): CB 27.978 27.978 28.135 -0.157 RESID 97 (W): H 8.069 8.069 7.876 0.193 RESID 98 (L): N 119.235 119.235 121.119 -1.884 RESID 98 (L): HA 4.083 4.083 3.983 0.100 RESID 98 (L): C 178.599 178.599 178.805 -0.206 RESID 98 (L): CA 57.654 57.654 58.175 -0.521 RESID 98 (L): CB 41.965 41.965 41.700 0.265 RESID 98 (L): H 8.077 8.077 7.763 0.314 RESID 99 (Q): N 117.609 117.609 117.419 0.190 RESID 99 (Q): HA 4.116 4.116 3.996 0.120 RESID 99 (Q): C 177.636 177.636 178.893 -1.257 RESID 99 (Q): CA 57.720 57.720 58.838 -1.118 RESID 99 (Q): CB 28.246 28.246 28.525 -0.279 RESID 99 (Q): H 8.077 8.077 7.877 0.200 RESID 100 (A): N 122.106 122.106 121.426 0.680 RESID 100 (A): HA 4.305 4.305 4.184 0.121 RESID 100 (A): C 179.424 179.424 178.849 0.575 RESID 100 (A): CA 54.053 54.053 54.712 -0.659 RESID 100 (A): CB 18.553 18.553 18.576 -0.023 RESID 100 (A): H 7.944 7.944 7.605 0.339 RESID 101 (E): N 117.817 117.817 114.925 2.892 RESID 101 (E): HA 4.356 4.356 4.493 -0.137 RESID 101 (E): C 177.415 177.415 176.554 0.861 RESID 101 (E): CA 57.013 57.013 56.242 0.771 RESID 101 (E): CB 30.399 30.399 29.972 0.427 RESID 101 (E): H 8.162 8.162 7.797 0.365 RESID 102 (Q): N 118.194 118.194 119.181 -0.987 RESID 102 (Q): HA 4.334 4.334 4.335 -0.001 RESID 102 (Q): C 175.755 175.755 176.280 -0.525 RESID 102 (Q): CA 56.327 56.327 55.307 1.020 RESID 102 (Q): CB 29.294 29.294 27.912 1.382 RESID 102 (Q): H 8.094 8.094 7.515 0.579 RESID 103 (N): N 119.032 119.032 122.883 -3.851 RESID 103 (N): HA 4.790 4.790 4.530 0.260 RESID 103 (N): C 173.949 173.949 175.673 -1.724 RESID 103 (N): CA 53.029 53.029 53.995 -0.966 RESID 103 (N): CB 39.050 39.050 38.709 0.341 RESID 103 (N): H 8.149 8.149 8.771 -0.622 N HA C CA CB H RESID 3 (E): -0.297 0.114 ----- -1.365 -0.158 0.372 RESID 4 (N): ----- -0.002 -1.216 -0.851 0.142 ----- RESID 5 (I): -1.751 -0.131 ----- -0.040 0.116 0.214 RESID 6 (A): 1.691 -0.038 ----- -0.676 -0.029 0.052 RESID 7 (K): ----- 0.083 0.015 -0.073 0.428 ----- RESID 8 (F): 3.007 0.355 -0.550 -1.227 1.283 0.840 RESID 9 (E): ----- 0.024 ----- -0.232 0.349 ----- RESID 11 (A): 0.319 -0.001 ----- 0.268 -0.879 0.197 RESID 12 (Y): ----- -0.309 ----- 0.756 0.739 ----- RESID 13 (K): -6.461 -0.208 ----- 0.020 -1.065 0.015 RESID 14 (K): ----- -0.394 ----- 1.347 -1.257 0.010 RESID 15 (A): ----- -0.456 0.697 1.371 -0.489 ----- RESID 16 (E): 1.049 0.120 2.146 0.075 0.936 0.172 RESID 17 (E): 1.522 -0.163 ----- 1.658 -0.221 -0.234 RESID 18 (L): ----- -0.141 ----- 0.475 -1.434 -0.136 RESID 19 (N): ----- -0.347 -0.167 0.635 0.858 ----- RESID 20 (Q): -0.236 0.017 1.229 0.002 -0.786 0.769 RESID 21 (G): 4.647 ----- ----- 2.350 ----- 0.704 RESID 23 (L): ----- 0.215 2.531 -0.377 -0.843 ----- RESID 24 (M): 5.425 -0.217 ----- ----- -0.555 0.857 RESID 25 (G): 1.723 ----- -0.737 2.479 ----- 0.435 RESID 26 (R): -3.065 -0.177 0.484 0.020 0.206 0.536 RESID 27 (A): 0.368 0.081 -0.297 0.722 0.371 -0.689 RESID 28 (L): -1.715 0.052 -0.705 0.500 0.388 0.284 RESID 29 (Y): -0.590 -0.385 -1.416 0.828 0.354 0.561 RESID 30 (N): -0.164 0.153 1.192 0.125 -1.755 0.312 RESID 31 (I): 1.764 -0.222 0.472 1.363 0.379 0.155 RESID 32 (G): 0.097 ----- -0.509 1.710 ----- 0.075 RESID 33 (L): -0.443 -0.054 1.666 0.609 0.054 0.208 RESID 34 (E): 2.468 -0.168 0.394 -0.037 0.385 0.104 RESID 35 (K): -1.142 -0.143 0.474 -0.998 -1.268 0.691 RESID 36 (N): 1.749 -0.180 2.448 0.014 -0.230 0.123 RESID 37 (K): 1.389 -0.054 -0.030 0.731 -0.120 0.293 RESID 38 (M): -0.628 0.030 -0.227 -0.317 0.220 -0.247 RESID 39 (G): 1.084 ----- -0.331 0.135 ----- 0.483 RESID 40 (K): 0.155 0.404 0.012 -1.409 -0.265 -0.313 RESID 41 (A): 0.161 0.061 -0.045 0.612 1.111 -0.448 RESID 42 (R): -0.180 -0.003 0.430 -0.076 -0.642 0.263 RESID 43 (E): 1.160 0.078 0.466 1.473 0.962 0.328 RESID 44 (A): -2.395 -0.189 -0.977 0.567 0.421 0.614 RESID 45 (A): -2.592 -0.121 -1.230 0.383 -0.752 0.310 RESID 46 (E): -3.815 -0.280 0.247 0.736 -0.219 -0.250 RESID 47 (Y): -1.558 -0.365 -0.159 3.269 -0.680 -0.113 RESID 48 (F): 0.470 0.286 0.044 -0.409 -0.069 0.867 RESID 49 (F): -1.698 0.135 -0.699 0.366 1.152 0.683 RESID 50 (R): -0.603 -0.007 0.779 0.504 0.532 0.210 RESID 51 (A): -1.389 -0.430 -2.173 -0.050 -1.308 0.479 RESID 52 (A): -1.115 -0.212 -1.747 0.956 -1.459 0.513 RESID 53 (I): -2.270 0.062 0.674 0.417 0.804 0.201 RESID 54 (V): -0.246 0.037 -0.057 -0.001 0.009 -0.238 RESID 55 (F): 0.517 0.399 0.966 -1.976 0.131 0.997 RESID 56 (Y): -1.453 0.415 1.890 -1.414 -0.219 0.974 RESID 57 (K): 3.665 -0.158 0.112 0.609 -0.201 -0.016 RESID 58 (E): -0.957 -0.127 -0.616 -0.910 -0.549 0.204 RESID 59 (H): 2.128 -0.139 -0.524 -0.608 -1.244 0.543 RESID 60 (D): -1.346 0.110 -0.887 -1.409 -0.815 0.435 RESID 61 (T): -0.413 -0.310 -0.425 0.724 -0.640 -0.283 RESID 62 (D): -0.811 -0.004 0.433 -0.173 0.575 -0.004 RESID 63 (G): 1.649 ----- -0.329 0.301 ----- -0.037 RESID 64 (L): -0.459 -0.113 -0.983 0.794 0.187 0.183 RESID 65 (R): 0.095 -0.016 0.613 0.081 -0.102 0.868 RESID 66 (R): -0.171 -0.009 0.813 0.115 -0.351 -0.207 RESID 67 (A): 1.166 -0.094 -0.812 1.332 -0.374 0.684 RESID 68 (A): -2.428 -0.051 0.093 0.579 -0.509 1.229 RESID 69 (K): 0.854 0.061 -0.195 -0.063 -0.116 -0.254 RESID 70 (S): 1.485 -0.478 -0.423 2.317 -1.957 0.361 RESID 71 (L): 0.734 -0.202 -1.292 0.559 0.457 0.449 RESID 72 (K): -0.189 -0.093 0.822 0.022 0.167 0.030 RESID 73 (E): -3.027 -0.129 -0.106 -0.070 -0.116 0.257 RESID 74 (A): 0.340 -0.062 -0.723 -0.427 -1.383 0.244 RESID 75 (I): -4.698 -0.233 -0.448 0.887 0.268 -0.668 RESID 76 (T): -6.846 -0.070 -1.526 -1.861 0.401 -0.634 RESID 77 (A): -1.393 -0.006 -0.828 -0.718 0.835 0.317 RESID 78 (I): 0.461 0.108 1.046 0.073 1.829 0.088 RESID 79 (P): ----- 0.104 ----- 0.681 0.263 ----- RESID 83 (G): 0.266 ----- 2.083 0.754 ----- -0.044 RESID 84 (R): ----- 0.082 ----- 1.985 2.183 ----- RESID 86 (E): ----- -0.076 1.277 0.352 -0.251 0.057 RESID 87 (A): 1.168 0.082 0.017 0.898 0.183 0.112 RESID 88 (K): 0.085 -0.088 0.931 0.559 -0.098 0.769 RESID 89 (E): 1.472 0.045 0.365 0.041 -0.007 -0.350 RESID 90 (M): 1.512 -0.243 -0.867 0.593 1.723 0.259 RESID 91 (A): -2.438 -0.129 -0.317 -0.056 0.130 0.451 RESID 92 (K): 0.705 0.059 -0.077 -0.280 0.198 0.389 RESID 93 (K): 0.207 -0.087 -1.592 -0.417 -0.638 -0.255 RESID 94 (A): -2.886 -0.165 -0.627 -0.341 -1.071 -0.164 RESID 95 (E): -3.371 -0.187 0.146 0.201 -0.060 0.121 RESID 96 (E): 1.747 -0.112 0.958 0.004 -0.237 -0.081 RESID 97 (W): 2.984 0.054 -0.727 -1.160 -0.157 0.193 RESID 98 (L): -1.884 0.100 -0.206 -0.521 0.265 0.314 RESID 99 (Q): 0.190 0.120 -1.257 -1.118 -0.279 0.200 RESID 100 (A): 0.680 0.121 0.575 -0.659 -0.023 0.339 RESID 101 (E): 2.892 -0.137 0.861 0.771 0.427 0.365 RESID 102 (Q): -0.987 -0.001 -0.525 1.020 1.382 0.579 RESID 103 (N): -3.851 0.260 -1.724 -0.966 0.341 -0.622 DATA CS_STAT_INFO N RMS: 2.132 ppm Count: 83 Average Difference: 0.201 +/- 2.136 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 102 Average Difference: 0.080 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 82 Average Difference: 0.009 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 95 Average Difference: -0.232 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 0.791 ppm Count: 90 Average Difference: 0.060 +/- 0.793 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 86 Average Difference: -0.217 +/- 0.396 ppm