For BMRB entry 19523: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 124.732 -0.884 RESID 2 (A): HA 4.407 4.407 4.464 -0.057 RESID 2 (A): C 175.678 175.678 176.306 -0.628 RESID 2 (A): CA 51.309 51.309 51.190 0.119 RESID 2 (A): CB 19.171 19.171 20.475 -1.304 RESID 2 (A): H 7.914 7.914 7.491 0.423 RESID 3 (F): N 124.636 124.636 121.105 3.531 RESID 3 (F): HA 4.605 4.605 4.887 -0.282 RESID 3 (F): C 173.742 173.742 174.412 -0.670 RESID 3 (F): CA 56.250 56.250 57.430 -1.180 RESID 3 (F): CB 39.930 39.930 40.885 -0.955 RESID 3 (F): H 9.060 9.060 8.183 0.877 RESID 4 (L): N 130.373 130.373 121.629 8.744 RESID 4 (L): HA 5.622 5.622 4.663 0.959 RESID 4 (L): C 176.580 176.580 175.000 1.580 RESID 4 (L): CA 52.724 52.724 52.969 -0.245 RESID 4 (L): CB 44.199 44.199 44.775 -0.576 RESID 4 (L): H 8.466 8.466 8.558 -0.092 RESID 5 (V): N 114.967 114.967 115.167 -0.200 RESID 5 (V): HA 4.508 4.508 5.006 -0.498 RESID 5 (V): C 173.306 173.306 174.399 -1.093 RESID 5 (V): CA 59.186 59.186 59.466 -0.280 RESID 5 (V): CB 35.148 35.148 35.577 -0.429 RESID 5 (V): H 8.750 8.750 8.617 0.133 RESID 6 (Q): N 122.337 122.337 122.091 0.246 RESID 6 (Q): HA 5.235 5.235 4.977 0.258 RESID 6 (Q): C 175.328 175.328 175.228 0.100 RESID 6 (Q): CA 53.721 53.721 54.288 -0.567 RESID 6 (Q): CB 31.301 31.301 32.140 -0.839 RESID 6 (Q): H 8.596 8.596 7.918 0.678 RESID 7 (V): N 119.805 119.805 115.772 4.033 RESID 7 (V): HA 4.719 4.719 4.902 -0.183 RESID 7 (V): C 172.224 172.224 173.833 -1.609 RESID 7 (V): CA 59.154 59.154 60.291 -1.137 RESID 7 (V): CB 33.347 33.347 34.893 -1.546 RESID 7 (V): H 9.634 9.634 8.254 1.380 RESID 8 (A): N 127.863 127.863 126.335 1.528 RESID 8 (A): HA 6.069 6.069 5.059 1.010 RESID 8 (A): C 174.920 174.920 175.149 -0.229 RESID 8 (A): CA 48.242 48.242 50.873 -2.631 RESID 8 (A): CB 22.037 22.037 23.046 -1.009 RESID 8 (A): H 8.323 8.323 7.993 0.330 RESID 9 (A): N 115.648 115.648 120.344 -4.696 RESID 9 (A): HA 3.724 3.724 5.041 -1.317 RESID 9 (A): C 175.484 175.484 175.101 0.383 RESID 9 (A): CA 50.127 50.127 50.569 -0.442 RESID 9 (A): CB 20.418 20.418 22.195 -1.777 RESID 9 (A): H 7.931 7.931 8.125 -0.194 RESID 10 (D): N 119.695 119.695 119.647 0.048 RESID 10 (D): HA 4.781 4.781 4.775 0.006 RESID 10 (D): CA 53.559 53.559 54.115 -0.556 RESID 10 (D): CB 42.983 42.983 43.057 -0.074 RESID 10 (D): H 7.800 7.800 7.848 -0.048 RESID 11 (I): N 119.990 119.990 122.010 -2.020 RESID 11 (I): HA 3.791 3.791 4.517 -0.726 RESID 11 (I): CA 65.694 65.694 59.955 5.739 RESID 11 (I): CB 36.145 36.145 39.988 -3.843 RESID 11 (I): H 8.601 8.601 7.517 1.084 RESID 12 (F): CA 60.254 60.254 60.806 -0.552 RESID 12 (F): CB 40.503 40.503 39.133 1.370 RESID 13 (N): N 126.142 126.142 116.710 9.432 RESID 13 (N): C 173.971 173.971 174.364 -0.393 RESID 13 (N): CA 53.742 53.742 53.962 -0.220 RESID 13 (N): CB 37.740 37.740 39.637 -1.897 RESID 13 (N): H 9.637 9.637 8.643 0.994 RESID 14 (N): N 117.599 117.599 117.832 -0.233 RESID 14 (N): HA 5.086 5.086 4.765 0.321 RESID 14 (N): C 172.907 172.907 173.007 -0.100 RESID 14 (N): CA 51.447 51.447 52.915 -1.468 RESID 14 (N): CB 41.145 41.145 40.761 0.384 RESID 14 (N): H 8.261 8.261 7.491 0.770 RESID 15 (K): N 123.014 123.014 125.707 -2.693 RESID 15 (K): HA 4.814 4.814 4.662 0.152 RESID 15 (K): C 175.216 175.216 174.916 0.300 RESID 15 (K): CA 54.230 54.230 55.115 -0.885 RESID 15 (K): CB 31.751 31.751 34.007 -2.256 RESID 15 (K): H 8.350 8.350 8.508 -0.158 RESID 16 (V): N 123.989 123.989 119.887 4.102 RESID 16 (V): HA 4.156 4.156 4.605 -0.449 RESID 16 (V): C 173.177 173.177 173.978 -0.801 RESID 16 (V): CA 59.373 59.373 59.785 -0.412 RESID 16 (V): CB 33.186 33.186 35.192 -2.006 RESID 16 (V): H 8.642 8.642 7.662 0.980 RESID 17 (N): N 119.870 119.870 121.448 -1.578 RESID 17 (N): HA 5.476 5.476 4.950 0.526 RESID 17 (N): C 174.527 174.527 173.433 1.094 RESID 17 (N): CA 50.363 50.363 52.766 -2.403 RESID 17 (N): CB 40.665 40.665 41.039 -0.374 RESID 17 (N): H 7.617 7.617 8.456 -0.839 RESID 18 (F): N 126.021 126.021 122.323 3.698 RESID 18 (F): HA 6.173 6.173 4.824 1.349 RESID 18 (F): C 174.816 174.816 174.387 0.429 RESID 18 (F): CA 52.231 52.231 56.840 -4.609 RESID 18 (F): CB 41.159 41.159 43.709 -2.550 RESID 18 (F): H 9.547 9.547 8.416 1.131 RESID 19 (E): N 121.898 121.898 123.908 -2.010 RESID 19 (E): HA 4.649 4.649 4.548 0.101 RESID 19 (E): C 174.617 174.617 174.982 -0.365 RESID 19 (E): CA 53.842 53.842 55.669 -1.827 RESID 19 (E): CB 30.919 30.919 31.875 -0.956 RESID 19 (E): H 8.404 8.404 8.612 -0.208 RESID 20 (L): N 126.961 126.961 128.220 -1.259 RESID 20 (L): HA 4.573 4.573 4.938 -0.365 RESID 20 (L): C 174.463 174.463 174.485 -0.022 RESID 20 (L): CA 52.261 52.261 53.880 -1.619 RESID 20 (L): CB 42.543 42.543 46.106 -3.563 RESID 20 (L): H 9.108 9.108 8.507 0.601 RESID 21 (S): N 113.881 113.881 118.375 -4.494 RESID 21 (S): HA 5.229 5.229 4.789 0.440 RESID 21 (S): C 173.461 173.461 173.677 -0.216 RESID 21 (S): CA 55.146 55.146 56.903 -1.757 RESID 21 (S): CB 64.085 64.085 65.243 -1.158 RESID 21 (S): H 7.709 7.709 8.223 -0.514 RESID 22 (F): N 123.976 123.976 124.658 -0.682 RESID 22 (F): HA 4.996 4.996 5.113 -0.117 RESID 22 (F): C 173.453 173.453 175.011 -1.558 RESID 22 (F): CA 54.169 54.169 54.474 -0.305 RESID 22 (F): CB 40.912 40.912 39.524 1.388 RESID 22 (F): H 9.126 9.126 9.018 0.108 RESID 26 (P): C 174.963 174.963 175.962 -0.999 RESID 26 (P): CA 61.148 61.148 62.171 -1.023 RESID 26 (P): CB 30.808 30.808 30.942 -0.134 RESID 27 (S): N 110.428 110.428 118.277 -7.849 RESID 27 (S): HA 4.506 4.506 4.622 -0.116 RESID 27 (S): C 175.918 175.918 174.295 1.623 RESID 27 (S): CA 55.568 55.568 57.035 -1.467 RESID 27 (S): CB 63.920 63.920 65.587 -1.667 RESID 27 (S): H 7.741 7.741 7.620 0.121 RESID 28 (I): N 121.549 121.549 122.500 -0.951 RESID 28 (I): HA 3.586 3.586 4.141 -0.555 RESID 28 (I): CA 63.659 63.659 63.122 0.537 RESID 28 (I): CB 34.788 34.788 37.744 -2.956 RESID 28 (I): H 9.182 9.182 8.406 0.776 RESID 29 (S): N 107.809 107.809 116.707 -8.898 RESID 29 (S): HA 4.436 4.436 4.257 0.179 RESID 29 (S): C 176.793 176.793 176.889 -0.096 RESID 29 (S): CA 56.264 56.264 60.558 -4.294 RESID 29 (S): CB 63.105 63.105 61.911 1.194 RESID 29 (S): H 7.445 7.445 8.541 -1.096 RESID 30 (E): N 124.633 124.633 120.995 3.638 RESID 30 (E): HA 4.080 4.080 4.141 -0.061 RESID 30 (E): C 179.372 179.372 178.263 1.109 RESID 30 (E): CA 57.998 57.998 58.865 -0.867 RESID 30 (E): CB 28.931 28.931 29.377 -0.446 RESID 30 (E): H 7.890 7.890 8.454 -0.564 RESID 31 (L): N 122.222 122.222 118.971 3.251 RESID 31 (L): HA 4.057 4.057 4.243 -0.186 RESID 31 (L): C 177.844 177.844 178.361 -0.517 RESID 31 (L): CA 57.285 57.285 58.317 -1.032 RESID 31 (L): CB 41.171 41.171 42.012 -0.841 RESID 31 (L): H 8.490 8.490 7.777 0.713 RESID 32 (T): N 115.628 115.628 112.341 3.287 RESID 32 (T): HA 3.620 3.620 3.956 -0.336 RESID 32 (T): C 175.673 175.673 176.498 -0.825 RESID 32 (T): CA 67.118 67.118 65.620 1.498 RESID 32 (T): CB 67.904 67.904 68.520 -0.616 RESID 32 (T): H 8.519 8.519 7.560 0.959 RESID 33 (R): N 121.040 121.040 122.061 -1.021 RESID 33 (R): HA 4.278 4.278 4.053 0.225 RESID 33 (R): C 179.408 179.408 177.748 1.660 RESID 33 (R): CA 58.612 58.612 58.758 -0.146 RESID 33 (R): CB 29.372 29.372 28.816 0.556 RESID 33 (R): H 8.052 8.052 7.745 0.307 RESID 34 (S): N 115.412 115.412 116.043 -0.631 RESID 34 (S): HA 4.255 4.255 4.180 0.075 RESID 34 (S): CA 61.152 61.152 61.095 0.057 RESID 34 (S): CB 62.359 62.359 63.002 -0.643 RESID 34 (S): H 8.112 8.112 7.569 0.543 RESID 35 (A): N 124.071 124.071 123.946 0.125 RESID 35 (A): HA 3.687 3.687 4.020 -0.333 RESID 35 (A): C 177.713 177.713 178.868 -1.155 RESID 35 (A): CA 54.325 54.325 54.891 -0.566 RESID 35 (A): CB 16.006 16.006 18.326 -2.320 RESID 35 (A): H 8.728 8.728 7.983 0.745 RESID 36 (E): N 116.036 116.036 116.423 -0.387 RESID 36 (E): HA 3.855 3.855 3.074 0.781 RESID 36 (E): C 180.382 180.382 178.786 1.596 RESID 36 (E): CA 59.651 59.651 58.905 0.746 RESID 36 (E): H 8.981 8.981 7.663 1.318 RESID 37 (T): N 118.853 118.853 112.055 6.798 RESID 37 (T): HA 3.943 3.943 4.020 -0.077 RESID 37 (T): C 175.199 175.199 175.911 -0.712 RESID 37 (T): CA 66.141 66.141 65.138 1.004 RESID 37 (T): CB 67.965 67.965 68.435 -0.470 RESID 37 (T): H 8.317 8.317 7.404 0.913 RESID 38 (A): N 123.902 123.902 124.982 -1.080 RESID 38 (A): HA 3.959 3.959 3.688 0.271 RESID 38 (A): C 180.402 180.402 179.779 0.623 RESID 38 (A): CA 54.058 54.058 54.838 -0.780 RESID 38 (A): CB 16.346 16.346 17.946 -1.600 RESID 38 (A): H 7.567 7.567 7.317 0.250 RESID 39 (F): N 114.925 114.925 115.418 -0.493 RESID 39 (F): HA 4.416 4.416 4.048 0.368 RESID 39 (F): C 179.142 179.142 178.037 1.105 RESID 39 (F): CA 59.045 59.045 57.831 1.214 RESID 39 (F): CB 38.009 38.009 37.403 0.606 RESID 39 (F): H 8.508 8.508 7.313 1.195 RESID 40 (S): N 118.703 118.703 116.369 2.334 RESID 40 (S): HA 4.388 4.388 4.063 0.325 RESID 40 (S): C 176.669 176.669 176.324 0.345 RESID 40 (S): CA 62.659 62.659 61.295 1.364 RESID 40 (S): CB 61.809 61.809 62.951 -1.142 RESID 40 (S): H 8.736 8.736 7.919 0.817 RESID 41 (N): N 124.178 124.178 120.300 3.878 RESID 41 (N): HA 4.511 4.511 4.536 -0.025 RESID 41 (N): C 177.569 177.569 177.507 0.062 RESID 41 (N): CA 54.704 54.704 55.763 -1.059 RESID 41 (N): CB 35.564 35.564 38.692 -3.128 RESID 41 (N): H 8.303 8.303 8.555 -0.252 RESID 42 (E): N 124.062 124.062 120.569 3.493 RESID 42 (E): HA 4.500 4.500 4.143 0.357 RESID 42 (E): CA 58.133 58.133 59.155 -1.022 RESID 42 (E): CB 28.179 28.179 29.555 -1.376 RESID 42 (E): H 8.026 8.026 7.603 0.423 RESID 43 (I): N 119.669 119.669 119.080 0.589 RESID 43 (I): HA 4.314 4.314 3.853 0.461 RESID 43 (I): C 177.564 177.564 178.097 -0.533 RESID 43 (I): CA 65.865 65.865 64.030 1.835 RESID 43 (I): CB 37.377 37.377 37.037 0.340 RESID 43 (I): H 8.592 8.592 7.621 0.971 RESID 44 (S): N 112.036 112.036 116.222 -4.186 RESID 44 (S): HA 4.144 4.144 4.181 -0.037 RESID 44 (S): C 176.824 176.824 175.979 0.845 RESID 44 (S): CA 60.378 60.378 61.510 -1.132 RESID 44 (S): CB 60.909 60.909 63.171 -2.262 RESID 44 (S): H 7.747 7.747 8.422 -0.675 RESID 45 (L): N 119.868 119.868 120.750 -0.882 RESID 45 (L): HA 4.217 4.217 4.198 0.019 RESID 45 (L): C 179.322 179.322 178.635 0.687 RESID 45 (L): CA 56.083 56.083 56.716 -0.633 RESID 45 (L): CB 41.754 41.754 41.906 -0.152 RESID 45 (L): H 7.751 7.751 7.356 0.395 RESID 46 (R): N 115.109 115.109 118.001 -2.892 RESID 46 (R): HA 4.428 4.428 4.157 0.271 RESID 46 (R): C 176.822 176.822 177.004 -0.182 RESID 46 (R): CA 53.391 53.391 57.736 -4.345 RESID 46 (R): CB 30.594 30.594 30.082 0.512 RESID 46 (R): H 7.953 7.953 7.821 0.132 RESID 47 (R): N 122.194 122.194 119.830 2.364 RESID 47 (R): HA 3.902 3.902 4.642 -0.740 RESID 47 (R): C 173.997 173.997 174.606 -0.609 RESID 47 (R): CA 53.940 53.940 54.264 -0.324 RESID 47 (R): CB 29.566 29.566 30.179 -0.613 RESID 47 (R): H 7.843 7.843 7.545 0.298 RESID 48 (P): C 176.662 176.662 176.032 0.630 RESID 48 (P): CA 60.928 60.928 62.725 -1.797 RESID 48 (P): CB 30.997 30.997 32.199 -1.202 RESID 49 (D): N 118.162 118.162 118.382 -0.220 RESID 49 (D): HA 4.230 4.230 4.588 -0.358 RESID 49 (D): C 176.693 176.693 176.480 0.213 RESID 49 (D): CA 55.636 55.636 53.716 1.920 RESID 49 (D): CB 39.963 39.963 41.765 -1.802 RESID 49 (D): H 8.392 8.392 8.204 0.188 RESID 50 (N): N 112.476 112.476 117.179 -4.703 RESID 50 (N): HA 4.541 4.541 4.514 0.027 RESID 50 (N): C 174.429 174.429 174.410 0.019 RESID 50 (N): CA 51.990 51.990 53.889 -1.899 RESID 50 (N): CB 36.092 36.092 37.925 -1.833 RESID 50 (N): H 8.063 8.063 8.576 -0.513 RESID 51 (V): N 124.117 124.117 121.095 3.022 RESID 51 (V): HA 4.221 4.221 4.545 -0.324 RESID 51 (V): C 172.818 172.818 173.889 -1.071 RESID 51 (V): CA 58.169 58.169 60.175 -2.006 RESID 51 (V): CB 32.679 32.679 31.944 0.735 RESID 51 (V): H 7.481 7.481 7.562 -0.081 RESID 52 (P): HA 3.766 3.766 4.578 -0.812 RESID 52 (P): C 176.467 176.467 176.129 0.338 RESID 52 (P): CA 60.048 60.048 63.408 -3.360 RESID 52 (P): CB 29.084 29.084 32.326 -3.242 RESID 53 (S): N 116.636 116.636 115.368 1.268 RESID 53 (S): HA 4.766 4.766 4.626 0.140 RESID 53 (S): C 173.891 173.891 173.589 0.302 RESID 53 (S): CA 58.770 58.770 57.900 0.870 RESID 53 (S): CB 62.327 62.327 63.862 -1.535 RESID 53 (S): H 8.633 8.633 8.320 0.313 RESID 54 (H): N 120.570 120.570 119.107 1.463 RESID 54 (H): HA 4.838 4.838 4.303 0.535 RESID 54 (H): C 172.328 172.328 174.511 -2.183 RESID 54 (H): CA 54.734 54.734 57.261 -2.527 RESID 54 (H): CB 28.633 28.633 29.966 -1.333 RESID 54 (H): H 7.535 7.535 7.977 -0.442 RESID 55 (K): N 118.551 118.551 120.670 -2.119 RESID 55 (K): HA 4.407 4.407 4.686 -0.279 RESID 55 (K): C 174.168 174.168 175.319 -1.151 RESID 55 (K): CA 53.348 53.348 56.016 -2.668 RESID 55 (K): CB 33.649 33.649 33.348 0.301 RESID 55 (K): H 8.705 8.705 8.309 0.396 RESID 56 (F): N 124.637 124.637 123.061 1.576 RESID 56 (F): HA 4.616 4.616 4.890 -0.274 RESID 56 (F): C 174.223 174.223 174.621 -0.398 RESID 56 (F): CA 56.190 56.190 57.850 -1.660 RESID 56 (F): CB 36.387 36.387 41.171 -4.784 RESID 56 (F): H 8.945 8.945 8.689 0.256 RESID 57 (H): N 127.585 127.585 123.020 4.565 RESID 57 (H): HA 4.794 4.794 4.901 -0.107 RESID 57 (H): C 172.694 172.694 174.053 -1.359 RESID 57 (H): CA 53.483 53.483 55.444 -1.961 RESID 57 (H): CB 30.798 30.798 33.633 -2.835 RESID 57 (H): H 7.867 7.867 8.738 -0.871 RESID 58 (S): N 117.490 117.490 117.168 0.322 RESID 58 (S): HA 4.780 4.780 4.756 0.024 RESID 58 (S): C 176.131 176.131 174.412 1.719 RESID 58 (S): CA 57.243 57.243 58.847 -1.604 RESID 58 (S): CB 63.583 63.583 64.300 -0.717 RESID 58 (S): H 9.345 9.345 8.364 0.981 RESID 59 (S): N 120.126 120.126 120.962 -0.836 RESID 59 (S): HA 4.590 4.590 4.657 -0.067 RESID 59 (S): C 174.912 174.912 175.099 -0.187 RESID 59 (S): CA 56.885 56.885 58.468 -1.583 RESID 59 (S): CB 63.075 63.075 64.024 -0.949 RESID 59 (S): H 9.370 9.370 8.966 0.404 RESID 60 (K): N 120.064 120.064 122.488 -2.424 RESID 60 (K): HA 4.555 4.555 4.706 -0.151 RESID 60 (K): C 173.472 173.472 174.444 -0.972 RESID 60 (K): CA 55.235 55.235 55.768 -0.533 RESID 60 (K): CB 33.127 33.127 34.820 -1.693 RESID 60 (K): H 7.555 7.555 7.618 -0.063 RESID 61 (I): N 121.990 121.990 123.988 -1.998 RESID 61 (I): HA 5.296 5.296 4.834 0.462 RESID 61 (I): C 175.756 175.756 175.798 -0.042 RESID 61 (I): CA 60.014 60.014 60.043 -0.029 RESID 61 (I): CB 39.800 39.800 40.013 -0.213 RESID 61 (I): H 8.841 8.841 8.735 0.106 RESID 62 (K): N 124.817 124.817 123.504 1.313 RESID 62 (K): HA 5.598 5.598 5.052 0.546 RESID 62 (K): C 174.282 174.282 174.611 -0.329 RESID 62 (K): CA 53.515 53.515 54.650 -1.135 RESID 62 (K): CB 36.751 36.751 36.948 -0.197 RESID 62 (K): H 9.530 9.530 8.538 0.992 RESID 63 (M): N 121.957 121.957 122.647 -0.690 RESID 63 (M): HA 5.587 5.587 5.086 0.501 RESID 63 (M): C 174.111 174.111 174.131 -0.020 RESID 63 (M): CA 52.843 52.843 54.548 -1.705 RESID 63 (M): CB 37.451 37.451 35.889 1.562 RESID 63 (M): H 10.034 10.034 9.170 0.864 RESID 64 (Y): N 129.415 129.415 128.819 0.596 RESID 64 (Y): HA 3.674 3.674 4.323 -0.649 RESID 64 (Y): C 173.302 173.302 173.100 0.202 RESID 64 (Y): CA 57.562 57.562 57.205 0.357 RESID 64 (Y): CB 35.197 35.197 40.069 -4.872 RESID 64 (Y): H 8.714 8.714 8.766 -0.052 RESID 65 (D): N 131.284 131.284 127.661 3.623 RESID 65 (D): HA 4.521 4.521 4.739 -0.218 RESID 65 (D): C 176.009 176.009 174.550 1.459 RESID 65 (D): CA 52.015 52.015 52.897 -0.882 RESID 65 (D): CB 41.323 41.323 43.392 -2.069 RESID 65 (D): H 8.250 8.250 7.473 0.777 RESID 66 (E): N 125.474 125.474 123.778 1.696 RESID 66 (E): HA 3.740 3.740 3.879 -0.139 RESID 66 (E): C 177.495 177.495 176.348 1.147 RESID 66 (E): CA 57.272 57.272 58.129 -0.857 RESID 66 (E): CB 28.770 28.770 29.814 -1.044 RESID 66 (E): H 8.608 8.608 8.570 0.038 RESID 67 (E): N 119.296 119.296 118.112 1.184 RESID 67 (E): HA 4.121 4.121 4.139 -0.018 RESID 67 (E): C 178.509 178.509 177.541 0.968 RESID 67 (E): CA 57.122 57.122 58.018 -0.896 RESID 67 (E): CB 28.452 28.452 29.387 -0.935 RESID 67 (E): H 8.264 8.264 8.344 -0.080 RESID 68 (L): N 117.038 117.038 115.037 2.001 RESID 68 (L): HA 4.174 4.174 4.613 -0.439 RESID 68 (L): C 176.938 176.938 177.154 -0.216 RESID 68 (L): CA 53.174 53.174 54.180 -1.006 RESID 68 (L): CB 41.976 41.976 42.667 -0.691 RESID 68 (L): H 7.775 7.775 7.360 0.415 RESID 69 (N): N 117.375 117.375 116.343 1.032 RESID 69 (N): HA 3.943 3.943 4.186 -0.243 RESID 69 (N): CA 53.100 53.100 54.385 -1.285 RESID 69 (N): CB 35.740 35.740 37.713 -1.973 RESID 69 (N): H 8.171 8.171 7.739 0.432 RESID 70 (K): N 113.681 113.681 117.174 -3.493 RESID 70 (K): HA 4.620 4.620 4.740 -0.120 RESID 70 (K): CA 53.634 53.634 54.523 -0.889 RESID 70 (K): CB 35.736 35.736 35.832 -0.096 RESID 70 (K): H 7.009 7.009 7.345 -0.336 RESID 71 (W): N 121.885 121.885 124.066 -2.181 RESID 71 (W): HA 5.139 5.139 4.744 0.395 RESID 71 (W): C 176.785 176.785 176.427 0.358 RESID 71 (W): CA 55.751 55.751 58.415 -2.664 RESID 71 (W): CB 28.924 28.924 29.997 -1.073 RESID 71 (W): H 8.783 8.783 8.654 0.129 RESID 72 (V): N 118.730 118.730 123.045 -4.315 RESID 72 (V): HA 4.903 4.903 4.665 0.238 RESID 72 (V): C 175.439 175.439 174.290 1.149 RESID 72 (V): CA 57.816 57.816 59.153 -1.337 RESID 72 (V): CB 34.216 34.216 36.019 -1.803 RESID 72 (V): H 9.692 9.692 9.014 0.678 RESID 73 (D): N 123.194 123.194 125.001 -1.807 RESID 73 (D): HA 4.749 4.749 4.780 -0.031 RESID 73 (D): CA 55.429 55.429 54.823 0.606 RESID 73 (D): CB 39.838 39.838 41.636 -1.798 RESID 73 (D): H 8.848 8.848 8.405 0.443 RESID 74 (L): N 125.684 125.684 122.682 3.002 RESID 74 (L): HA 4.535 4.535 4.524 0.011 RESID 74 (L): C 174.390 174.390 176.471 -2.081 RESID 74 (L): CA 53.685 53.685 55.123 -1.438 RESID 74 (L): CB 40.346 40.346 42.119 -1.773 RESID 74 (L): H 8.676 8.676 8.607 0.069 RESID 75 (I): N 125.355 125.355 124.319 1.036 RESID 75 (I): HA 4.511 4.511 4.422 0.089 RESID 75 (I): C 175.804 175.804 175.134 0.670 RESID 75 (I): CA 60.045 60.045 60.302 -0.257 RESID 75 (I): CB 39.599 39.599 38.862 0.737 RESID 75 (I): H 9.536 9.536 8.435 1.101 RESID 76 (R): N 120.539 120.539 121.223 -0.684 RESID 76 (R): HA 4.757 4.757 4.545 0.212 RESID 76 (R): C 176.334 176.334 175.518 0.816 RESID 76 (R): CA 54.003 54.003 55.371 -1.368 RESID 76 (R): CB 33.792 33.792 31.732 2.060 RESID 76 (R): H 8.727 8.727 8.486 0.241 RESID 77 (E): N 122.107 122.107 117.712 4.395 RESID 77 (E): HA 3.829 3.829 3.946 -0.117 RESID 77 (E): C 177.281 177.281 175.611 1.670 RESID 77 (E): CA 58.665 58.665 58.358 0.307 RESID 77 (E): CB 27.456 27.456 29.178 -1.722 RESID 77 (E): H 9.306 9.306 8.878 0.428 RESID 78 (D): N 115.471 115.471 118.146 -2.675 RESID 78 (D): HA 4.787 4.787 4.660 0.127 RESID 78 (D): C 176.922 176.922 177.096 -0.174 RESID 78 (D): CA 53.900 53.900 54.048 -0.148 RESID 78 (D): CB 38.605 38.605 40.858 -2.253 RESID 78 (D): H 8.116 8.116 8.225 -0.109 RESID 79 (Q): N 116.954 116.954 119.136 -2.182 RESID 79 (Q): HA 4.107 4.107 4.113 -0.006 RESID 79 (Q): C 177.179 177.179 176.562 0.617 RESID 79 (Q): CA 56.684 56.684 58.083 -1.399 RESID 79 (Q): CB 32.030 32.030 27.515 4.515 RESID 79 (Q): H 7.589 7.589 8.585 -0.996 RESID 80 (L): N 114.931 114.931 112.269 2.662 RESID 80 (L): HA 4.279 4.279 4.623 -0.344 RESID 80 (L): C 176.537 176.537 176.755 -0.218 RESID 80 (L): CA 55.009 55.009 54.382 0.627 RESID 80 (L): CB 42.590 42.590 41.427 1.163 RESID 80 (L): H 7.525 7.525 7.542 -0.017 RESID 81 (T): N 111.532 111.532 119.300 -7.768 RESID 81 (T): HA 4.798 4.798 3.923 0.875 RESID 81 (T): C 173.632 173.632 173.850 -0.218 RESID 81 (T): CA 58.893 58.893 65.594 -6.701 RESID 81 (T): CB 71.124 71.124 68.820 2.304 RESID 81 (T): H 7.243 7.243 7.413 -0.170 RESID 82 (D): N 121.672 121.672 125.617 -3.945 RESID 82 (D): HA 3.659 3.659 3.791 -0.132 RESID 82 (D): C 177.139 177.139 176.181 0.958 RESID 82 (D): CA 55.090 55.090 55.261 -0.171 RESID 82 (D): CB 40.164 40.164 40.370 -0.206 RESID 82 (D): H 8.434 8.434 8.455 -0.021 RESID 83 (Y): N 125.759 125.759 113.959 11.800 RESID 83 (Y): HA 3.536 3.536 4.134 -0.598 RESID 83 (Y): C 175.764 175.764 176.180 -0.416 RESID 83 (Y): CA 59.897 59.897 59.804 0.093 RESID 83 (Y): CB 37.491 37.491 36.980 0.511 RESID 83 (Y): H 9.623 9.623 7.995 1.628 RESID 84 (C): N 116.406 116.406 119.982 -3.576 RESID 84 (C): HA 4.572 4.572 3.970 0.602 RESID 84 (C): C 170.458 170.458 173.644 -3.186 RESID 84 (C): CA 56.588 56.588 60.736 -4.148 RESID 84 (C): CB 27.649 27.649 28.098 -0.449 RESID 84 (C): H 8.086 8.086 8.138 -0.052 RESID 85 (Q): N 119.803 119.803 121.389 -1.586 RESID 85 (Q): HA 4.958 4.958 4.637 0.321 RESID 85 (Q): CA 53.660 53.660 54.703 -1.043 RESID 85 (Q): CB 28.920 28.920 31.488 -2.568 RESID 85 (Q): H 9.336 9.336 8.210 1.126 RESID 86 (L): N 126.206 126.206 123.018 3.188 RESID 86 (L): HA 6.136 6.136 4.923 1.213 RESID 86 (L): CA 51.761 51.761 53.887 -2.126 RESID 86 (L): CB 43.592 43.592 45.460 -1.868 RESID 86 (L): H 9.550 9.550 8.363 1.187 RESID 87 (Y): N 124.878 124.878 124.217 0.661 RESID 87 (Y): HA 5.193 5.193 4.921 0.272 RESID 87 (Y): C 173.274 173.274 173.138 0.136 RESID 87 (Y): CA 56.408 56.408 56.005 0.403 RESID 87 (Y): CB 41.175 41.175 42.191 -1.016 RESID 87 (Y): H 9.704 9.704 8.312 1.392 RESID 88 (V): N 128.251 128.251 125.144 3.107 RESID 88 (V): HA 4.738 4.738 4.276 0.462 RESID 88 (V): C 173.695 173.695 173.974 -0.279 RESID 88 (V): CA 60.442 60.442 61.101 -0.659 RESID 88 (V): CB 31.882 31.882 33.679 -1.797 RESID 88 (V): H 8.197 8.197 8.287 -0.090 RESID 89 (F): N 125.336 125.336 125.404 -0.068 RESID 89 (F): HA 4.568 4.568 4.611 -0.043 RESID 89 (F): C 175.594 175.594 174.401 1.193 RESID 89 (F): CA 57.083 57.083 56.635 0.448 RESID 89 (F): CB 40.211 40.211 41.725 -1.514 RESID 89 (F): H 8.857 8.857 8.741 0.116 RESID 90 (Q): N 118.285 118.285 120.122 -1.837 RESID 90 (Q): HA 5.341 5.341 5.049 0.292 RESID 90 (Q): CA 53.230 53.230 53.172 0.058 RESID 90 (Q): CB 31.523 31.523 33.626 -2.103 RESID 90 (Q): H 8.521 8.521 8.262 0.259 RESID 91 (P): HA 4.140 4.140 4.728 -0.588 RESID 91 (P): CA 63.355 63.355 61.738 1.617 RESID 91 (P): CB 30.623 30.623 31.278 -0.655 RESID 92 (P): C 175.790 175.790 176.127 -0.337 RESID 92 (P): CA 62.085 62.085 62.705 -0.620 RESID 93 (N): N 129.941 129.941 117.329 12.612 RESID 93 (N): HA 4.086 4.086 4.721 -0.635 RESID 93 (N): CA 52.760 52.760 53.718 -0.958 RESID 93 (N): H 7.895 7.895 8.821 -0.926 RESID 94 (E): N 116.822 116.822 118.947 -2.125 RESID 94 (E): HA 4.768 4.768 4.331 0.437 RESID 94 (E): C 176.472 176.472 175.021 1.451 RESID 94 (E): CA 56.442 56.442 55.632 0.810 RESID 94 (E): H 8.154 8.154 7.864 0.290 RESID 95 (W): N 117.276 117.276 122.825 -5.549 RESID 95 (W): HA 4.710 4.710 4.556 0.154 RESID 95 (W): C 178.553 178.553 176.162 2.391 RESID 95 (W): CA 57.790 57.790 57.651 0.139 RESID 95 (W): CB 29.392 29.392 28.600 0.792 RESID 95 (W): H 7.443 7.443 7.167 0.276 RESID 96 (H): N 119.616 119.616 115.972 3.644 RESID 96 (H): HA 4.963 4.963 4.240 0.723 RESID 96 (H): C 175.287 175.287 175.042 0.245 RESID 96 (H): CA 53.688 53.688 56.045 -2.357 RESID 96 (H): CB 31.404 31.404 29.339 2.065 RESID 96 (H): H 8.578 8.578 8.189 0.389 RESID 97 (K): N 124.949 124.949 121.928 3.021 RESID 97 (K): HA 4.530 4.530 4.290 0.240 RESID 97 (K): C 175.296 175.296 176.582 -1.286 RESID 97 (K): CA 54.256 54.256 55.834 -1.577 RESID 97 (K): CB 33.260 33.260 32.830 0.430 RESID 97 (K): H 8.663 8.663 7.525 1.138 RESID 98 (E): N 122.717 122.717 122.937 -0.220 RESID 98 (E): HA 4.773 4.773 4.484 0.289 RESID 98 (E): C 176.262 176.262 176.049 0.213 RESID 98 (E): CA 55.303 55.303 57.243 -1.940 RESID 98 (E): CB 29.037 29.037 30.292 -1.255 RESID 98 (E): H 8.612 8.612 8.524 0.088 RESID 99 (S): N 120.989 120.989 118.443 2.546 RESID 99 (S): HA 4.826 4.826 4.570 0.256 RESID 99 (S): CA 56.283 56.283 57.749 -1.466 RESID 99 (S): CB 66.005 66.005 65.019 0.986 RESID 99 (S): H 8.238 8.238 8.385 -0.147 RESID 100 (Q): N 123.467 123.467 121.723 1.744 RESID 100 (Q): HA 4.781 4.781 4.604 0.177 RESID 100 (Q): C 175.603 175.603 174.564 1.039 RESID 100 (Q): CA 54.576 54.576 56.749 -2.174 RESID 100 (Q): H 8.239 8.239 8.536 -0.297 RESID 101 (K): N 119.556 119.556 124.069 -4.513 RESID 101 (K): HA 4.780 4.780 4.291 0.489 RESID 101 (K): C 176.011 176.011 175.265 0.746 RESID 101 (K): CA 56.113 56.113 56.534 -0.421 RESID 101 (K): CB 33.508 33.508 32.968 0.540 RESID 101 (K): H 7.339 7.339 8.130 -0.791 RESID 102 (E): N 120.280 120.280 118.591 1.689 RESID 102 (E): HA 4.044 4.044 3.935 0.109 RESID 102 (E): C 176.058 176.058 174.969 1.089 RESID 102 (E): CA 55.167 55.167 56.950 -1.783 RESID 102 (E): CB 28.974 28.974 28.421 0.553 RESID 102 (E): H 8.506 8.506 8.375 0.131 RESID 103 (I): N 124.001 124.001 123.875 0.126 RESID 103 (I): HA 3.927 3.927 4.426 -0.499 RESID 103 (I): C 174.491 174.491 173.424 1.067 RESID 103 (I): CA 58.695 58.695 58.272 0.423 RESID 103 (I): CB 37.060 37.060 40.878 -3.818 RESID 103 (I): H 8.547 8.547 8.373 0.174 RESID 105 (P): HA 4.368 4.368 4.177 0.191 RESID 105 (P): C 176.720 176.720 175.916 0.804 RESID 105 (P): CA 61.702 61.702 62.490 -0.788 RESID 105 (P): CB 30.859 30.859 31.832 -0.973 RESID 106 (A): N 125.340 125.340 124.004 1.336 RESID 106 (A): HA 4.047 4.047 4.103 -0.056 RESID 106 (A): C 177.824 177.824 177.609 0.215 RESID 106 (A): CA 51.771 51.771 52.233 -0.462 RESID 106 (A): CB 17.804 17.804 19.126 -1.322 RESID 106 (A): H 8.529 8.529 7.950 0.579 RESID 107 (M): N 119.863 119.863 122.086 -2.223 RESID 107 (M): HA 4.975 4.975 4.603 0.372 RESID 107 (M): C 175.822 175.822 175.839 -0.017 RESID 107 (M): CA 52.194 52.194 54.482 -2.288 RESID 107 (M): CB 35.703 35.703 33.890 1.813 RESID 107 (M): H 8.513 8.513 8.416 0.097 RESID 108 (K): N 123.688 123.688 122.771 0.917 RESID 108 (K): HA 4.658 4.658 4.799 -0.141 RESID 108 (K): C 174.241 174.241 175.056 -0.815 RESID 108 (K): CA 54.057 54.057 54.206 -0.149 RESID 108 (K): CB 30.358 30.358 32.165 -1.807 RESID 108 (K): H 8.741 8.741 8.334 0.407 N HA C CA CB H RESID 3 (F): 3.531 -0.282 -0.670 -1.180 -0.955 0.877 RESID 4 (L): 8.744 0.959 1.580 -0.245 -0.576 -0.092 RESID 5 (V): -0.200 -0.498 -1.093 -0.280 -0.429 0.133 RESID 6 (Q): 0.246 0.258 0.100 -0.567 -0.839 0.678 RESID 7 (V): 4.033 -0.183 -1.609 -1.137 -1.546 1.380 RESID 8 (A): 1.528 1.010 -0.229 -2.631 -1.009 0.330 RESID 9 (A): -4.696 -1.317 0.383 -0.442 -1.777 -0.194 RESID 10 (D): 0.048 0.006 ----- -0.556 -0.074 -0.048 RESID 11 (I): -2.020 -0.726 ----- 5.739 -3.843 1.084 RESID 12 (F): ----- ----- ----- -0.552 1.370 ----- RESID 13 (N): 9.432 ----- -0.393 -0.220 -1.897 0.994 RESID 14 (N): -0.233 0.321 -0.100 -1.468 0.384 0.770 RESID 15 (K): -2.693 0.152 0.300 -0.885 -2.256 -0.158 RESID 16 (V): 4.102 -0.449 -0.801 -0.412 -2.006 0.980 RESID 17 (N): -1.578 0.526 1.094 -2.403 -0.374 -0.839 RESID 18 (F): 3.698 1.349 0.429 -4.609 -2.550 1.131 RESID 19 (E): -2.010 0.101 -0.365 -1.827 -0.956 -0.208 RESID 20 (L): -1.259 -0.365 -0.022 -1.619 -3.563 0.601 RESID 21 (S): -4.494 0.440 -0.216 -1.757 -1.158 -0.514 RESID 22 (F): -0.682 -0.117 -1.558 -0.305 1.388 0.108 RESID 26 (P): ----- ----- -0.999 -1.023 -0.134 ----- RESID 27 (S): -7.849 -0.116 1.623 -1.467 -1.667 0.121 RESID 28 (I): -0.951 -0.555 ----- 0.537 -2.956 0.776 RESID 29 (S): -8.898 0.179 -0.096 -4.294 1.194 -1.096 RESID 30 (E): 3.638 -0.061 1.109 -0.867 -0.446 -0.564 RESID 31 (L): 3.251 -0.186 -0.517 -1.032 -0.841 0.713 RESID 32 (T): 3.287 -0.336 -0.825 1.498 -0.616 0.959 RESID 33 (R): -1.021 0.225 1.660 -0.146 0.556 0.307 RESID 34 (S): -0.631 0.075 ----- 0.057 -0.643 0.543 RESID 35 (A): 0.125 -0.333 -1.155 -0.566 -2.320 0.745 RESID 36 (E): -0.387 0.781 1.596 0.746 ----- 1.318 RESID 37 (T): 6.798 -0.077 -0.712 1.004 -0.470 0.913 RESID 38 (A): -1.080 0.271 0.623 -0.780 -1.600 0.250 RESID 39 (F): -0.493 0.368 1.105 1.214 0.606 1.195 RESID 40 (S): 2.334 0.325 0.345 1.364 -1.142 0.817 RESID 41 (N): 3.878 -0.025 0.062 -1.059 -3.128 -0.252 RESID 42 (E): 3.493 0.357 ----- -1.022 -1.376 0.423 RESID 43 (I): 0.589 0.461 -0.533 1.835 0.340 0.971 RESID 44 (S): -4.186 -0.037 0.845 -1.132 -2.262 -0.675 RESID 45 (L): -0.882 0.019 0.687 -0.633 -0.152 0.395 RESID 46 (R): -2.892 0.271 -0.182 -4.345 0.512 0.132 RESID 47 (R): 2.364 -0.740 -0.609 -0.324 -0.613 0.298 RESID 48 (P): ----- ----- 0.630 -1.797 -1.202 ----- RESID 49 (D): -0.220 -0.358 0.213 1.920 -1.802 0.188 RESID 50 (N): -4.703 0.027 0.019 -1.899 -1.833 -0.513 RESID 51 (V): 3.022 -0.324 -1.071 -2.006 0.735 -0.081 RESID 52 (P): ----- -0.812 0.338 -3.360 -3.242 ----- RESID 53 (S): 1.268 0.140 0.302 0.870 -1.535 0.313 RESID 54 (H): 1.463 0.535 -2.183 -2.527 -1.333 -0.442 RESID 55 (K): -2.119 -0.279 -1.151 -2.668 0.301 0.396 RESID 56 (F): 1.576 -0.274 -0.398 -1.660 -4.784 0.256 RESID 57 (H): 4.565 -0.107 -1.359 -1.961 -2.835 -0.871 RESID 58 (S): 0.322 0.024 1.719 -1.604 -0.717 0.981 RESID 59 (S): -0.836 -0.067 -0.187 -1.583 -0.949 0.404 RESID 60 (K): -2.424 -0.151 -0.972 -0.533 -1.693 -0.063 RESID 61 (I): -1.998 0.462 -0.042 -0.029 -0.213 0.106 RESID 62 (K): 1.313 0.546 -0.329 -1.135 -0.197 0.992 RESID 63 (M): -0.690 0.501 -0.020 -1.705 1.562 0.864 RESID 64 (Y): 0.596 -0.649 0.202 0.357 -4.872 -0.052 RESID 65 (D): 3.623 -0.218 1.459 -0.882 -2.069 0.777 RESID 66 (E): 1.696 -0.139 1.147 -0.857 -1.044 0.038 RESID 67 (E): 1.184 -0.018 0.968 -0.896 -0.935 -0.080 RESID 68 (L): 2.001 -0.439 -0.216 -1.006 -0.691 0.415 RESID 69 (N): 1.032 -0.243 ----- -1.285 -1.973 0.432 RESID 70 (K): -3.493 -0.120 ----- -0.889 -0.096 -0.336 RESID 71 (W): -2.181 0.395 0.358 -2.664 -1.073 0.129 RESID 72 (V): -4.315 0.238 1.149 -1.337 -1.803 0.678 RESID 73 (D): -1.807 -0.031 ----- 0.606 -1.798 0.443 RESID 74 (L): 3.002 0.011 -2.081 -1.438 -1.773 0.069 RESID 75 (I): 1.036 0.089 0.670 -0.257 0.737 1.101 RESID 76 (R): -0.684 0.212 0.816 -1.368 2.060 0.241 RESID 77 (E): 4.395 -0.117 1.670 0.307 -1.722 0.428 RESID 78 (D): -2.675 0.127 -0.174 -0.148 -2.253 -0.109 RESID 79 (Q): -2.182 -0.006 0.617 -1.399 4.515 -0.996 RESID 80 (L): 2.662 -0.344 -0.218 0.627 1.163 -0.017 RESID 81 (T): -7.768 0.875 -0.218 -6.701 2.304 -0.170 RESID 82 (D): -3.945 -0.132 0.958 -0.171 -0.206 -0.021 RESID 83 (Y): 11.800 -0.598 -0.416 0.093 0.511 1.628 RESID 84 (C): -3.576 0.602 -3.186 -4.148 -0.449 -0.052 RESID 85 (Q): -1.586 0.321 ----- -1.043 -2.568 1.126 RESID 86 (L): 3.188 1.213 ----- -2.126 -1.868 1.187 RESID 87 (Y): 0.661 0.272 0.136 0.403 -1.016 1.392 RESID 88 (V): 3.107 0.462 -0.279 -0.659 -1.797 -0.090 RESID 89 (F): -0.068 -0.043 1.193 0.448 -1.514 0.116 RESID 90 (Q): -1.837 0.292 ----- 0.058 -2.103 0.259 RESID 91 (P): ----- -0.588 ----- 1.617 -0.655 ----- RESID 92 (P): ----- ----- -0.337 -0.620 ----- ----- RESID 93 (N): 12.612 -0.635 ----- -0.958 ----- -0.926 RESID 94 (E): -2.125 0.437 1.451 0.810 ----- 0.290 RESID 95 (W): -5.549 0.154 2.391 0.139 0.792 0.276 RESID 96 (H): 3.644 0.723 0.245 -2.357 2.065 0.389 RESID 97 (K): 3.021 0.240 -1.286 -1.577 0.430 1.138 RESID 98 (E): -0.220 0.289 0.213 -1.940 -1.255 0.088 RESID 99 (S): 2.546 0.256 ----- -1.466 0.986 -0.147 RESID 100 (Q): 1.744 0.177 1.039 -2.174 ----- -0.297 RESID 101 (K): -4.513 0.489 0.746 -0.421 0.540 -0.791 RESID 102 (E): 1.689 0.109 1.089 -1.783 0.553 0.131 RESID 103 (I): 0.126 -0.499 1.067 0.423 -3.818 0.174 RESID 105 (P): ----- 0.191 0.804 -0.788 -0.973 ----- RESID 106 (A): 1.336 -0.056 0.215 -0.462 -1.322 0.579 RESID 107 (M): -2.223 0.372 -0.017 -2.288 1.813 0.097 RESID 108 (K): 0.917 -0.141 -0.815 -0.149 -1.807 0.407 DATA CS_STAT_INFO N RMS: 3.649 ppm Count: 96 Average Difference: -0.339 +/- 3.653 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 98 Average Difference: -0.055 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 88 Average Difference: -0.081 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.764 ppm Count: 103 Average Difference: 0.871 +/- 1.541 ppm DATA CS_STAT_INFO CB RMS: 1.767 ppm Count: 98 Average Difference: 0.876 +/- 1.542 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 96 Average Difference: -0.294 +/- 0.585 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 125.142 -1.294 RESID 2 (A): HA 4.407 4.407 4.691 -0.284 RESID 2 (A): C 175.678 175.678 176.206 -0.528 RESID 2 (A): CA 51.309 51.309 50.995 0.314 RESID 2 (A): CB 19.171 19.171 20.348 -1.177 RESID 2 (A): H 7.914 7.914 8.073 -0.159 RESID 3 (F): N 124.636 124.636 120.988 3.648 RESID 3 (F): HA 4.605 4.605 4.746 -0.141 RESID 3 (F): C 173.742 173.742 174.370 -0.628 RESID 3 (F): CA 56.250 56.250 57.346 -1.096 RESID 3 (F): CB 39.930 39.930 40.805 -0.875 RESID 3 (F): H 9.060 9.060 8.191 0.869 RESID 4 (L): N 130.373 130.373 123.167 7.206 RESID 4 (L): HA 5.622 5.622 4.738 0.884 RESID 4 (L): C 176.580 176.580 175.439 1.141 RESID 4 (L): CA 52.724 52.724 53.044 -0.320 RESID 4 (L): CB 44.199 44.199 43.779 0.420 RESID 4 (L): H 8.466 8.466 8.606 -0.140 RESID 5 (V): N 114.967 114.967 114.768 0.199 RESID 5 (V): HA 4.508 4.508 5.021 -0.513 RESID 5 (V): C 173.306 173.306 174.311 -1.005 RESID 5 (V): CA 59.186 59.186 58.941 0.245 RESID 5 (V): CB 35.148 35.148 35.460 -0.312 RESID 5 (V): H 8.750 8.750 8.512 0.238 RESID 6 (Q): N 122.337 122.337 118.903 3.434 RESID 6 (Q): HA 5.235 5.235 4.977 0.258 RESID 6 (Q): C 175.328 175.328 174.928 0.400 RESID 6 (Q): CA 53.721 53.721 54.287 -0.566 RESID 6 (Q): CB 31.301 31.301 32.839 -1.538 RESID 6 (Q): H 8.596 8.596 7.909 0.687 RESID 7 (V): N 119.805 119.805 116.126 3.679 RESID 7 (V): HA 4.719 4.719 4.870 -0.151 RESID 7 (V): C 172.224 172.224 173.665 -1.441 RESID 7 (V): CA 59.154 59.154 60.051 -0.897 RESID 7 (V): CB 33.347 33.347 34.758 -1.411 RESID 7 (V): H 9.634 9.634 8.177 1.457 RESID 8 (A): N 127.863 127.863 126.610 1.253 RESID 8 (A): HA 6.069 6.069 5.111 0.958 RESID 8 (A): C 174.920 174.920 174.469 0.451 RESID 8 (A): CA 48.242 48.242 50.893 -2.651 RESID 8 (A): CB 22.037 22.037 22.461 -0.424 RESID 8 (A): H 8.323 8.323 7.981 0.342 RESID 9 (A): N 115.648 115.648 122.755 -7.107 RESID 9 (A): HA 3.724 3.724 5.016 -1.292 RESID 9 (A): C 175.484 175.484 174.797 0.687 RESID 9 (A): CA 50.127 50.127 49.660 0.466 RESID 9 (A): CB 20.418 20.418 22.589 -2.171 RESID 9 (A): H 7.931 7.931 8.026 -0.095 RESID 10 (D): N 119.695 119.695 119.932 -0.237 RESID 10 (D): HA 4.781 4.781 5.301 -0.520 RESID 10 (D): CA 53.559 53.559 53.189 0.370 RESID 10 (D): CB 42.983 42.983 43.588 -0.605 RESID 10 (D): H 7.800 7.800 7.938 -0.138 RESID 11 (I): N 119.990 119.990 126.482 -6.492 RESID 11 (I): HA 3.791 3.791 4.545 -0.754 RESID 11 (I): CA 65.694 65.694 60.245 5.449 RESID 11 (I): CB 36.145 36.145 40.411 -4.266 RESID 11 (I): H 8.601 8.601 7.634 0.967 RESID 12 (F): CA 60.254 60.254 61.493 -1.239 RESID 12 (F): CB 40.503 40.503 38.565 1.938 RESID 13 (N): N 126.142 126.142 118.775 7.367 RESID 13 (N): C 173.971 173.971 173.418 0.553 RESID 13 (N): CA 53.742 53.742 53.155 0.587 RESID 13 (N): CB 37.740 37.740 39.729 -1.989 RESID 13 (N): H 9.637 9.637 8.327 1.310 RESID 14 (N): N 117.599 117.599 119.966 -2.367 RESID 14 (N): HA 5.086 5.086 5.020 0.066 RESID 14 (N): C 172.907 172.907 173.064 -0.157 RESID 14 (N): CA 51.447 51.447 52.987 -1.540 RESID 14 (N): CB 41.145 41.145 41.833 -0.688 RESID 14 (N): H 8.261 8.261 8.300 -0.039 RESID 15 (K): N 123.014 123.014 125.487 -2.473 RESID 15 (K): HA 4.814 4.814 4.857 -0.043 RESID 15 (K): C 175.216 175.216 175.517 -0.301 RESID 15 (K): CA 54.230 54.230 55.370 -1.140 RESID 15 (K): CB 31.751 31.751 32.970 -1.219 RESID 15 (K): H 8.350 8.350 8.487 -0.137 RESID 16 (V): N 123.989 123.989 124.861 -0.872 RESID 16 (V): HA 4.156 4.156 4.342 -0.186 RESID 16 (V): C 173.177 173.177 173.438 -0.261 RESID 16 (V): CA 59.373 59.373 59.856 -0.483 RESID 16 (V): CB 33.186 33.186 34.777 -1.591 RESID 16 (V): H 8.642 8.642 8.177 0.465 RESID 17 (N): N 119.870 119.870 126.696 -6.826 RESID 17 (N): HA 5.476 5.476 5.038 0.438 RESID 17 (N): C 174.527 174.527 173.838 0.689 RESID 17 (N): CA 50.363 50.363 52.323 -1.960 RESID 17 (N): CB 40.665 40.665 41.153 -0.487 RESID 17 (N): H 7.617 7.617 8.123 -0.506 RESID 18 (F): N 126.021 126.021 122.997 3.024 RESID 18 (F): HA 6.173 6.173 4.772 1.401 RESID 18 (F): C 174.816 174.816 174.145 0.671 RESID 18 (F): CA 52.231 52.231 56.538 -4.307 RESID 18 (F): CB 41.159 41.159 43.894 -2.735 RESID 18 (F): H 9.547 9.547 8.657 0.890 RESID 19 (E): N 121.898 121.898 123.353 -1.455 RESID 19 (E): HA 4.649 4.649 4.422 0.227 RESID 19 (E): C 174.617 174.617 174.898 -0.281 RESID 19 (E): CA 53.842 53.842 55.692 -1.850 RESID 19 (E): CB 30.919 30.919 30.899 0.020 RESID 19 (E): H 8.404 8.404 8.439 -0.035 RESID 20 (L): N 126.961 126.961 126.647 0.314 RESID 20 (L): HA 4.573 4.573 4.736 -0.163 RESID 20 (L): C 174.463 174.463 174.573 -0.110 RESID 20 (L): CA 52.261 52.261 54.113 -1.852 RESID 20 (L): CB 42.543 42.543 45.630 -3.087 RESID 20 (L): H 9.108 9.108 8.450 0.658 RESID 21 (S): N 113.881 113.881 119.063 -5.182 RESID 21 (S): HA 5.229 5.229 4.585 0.644 RESID 21 (S): C 173.461 173.461 173.325 0.136 RESID 21 (S): CA 55.146 55.146 56.741 -1.595 RESID 21 (S): CB 64.085 64.085 64.817 -0.732 RESID 21 (S): H 7.709 7.709 8.077 -0.368 RESID 22 (F): N 123.976 123.976 125.147 -1.171 RESID 22 (F): HA 4.996 4.996 5.104 -0.107 RESID 22 (F): C 173.453 173.453 175.236 -1.783 RESID 22 (F): CA 54.169 54.169 55.146 -0.977 RESID 22 (F): CB 40.912 40.912 39.603 1.309 RESID 22 (F): H 9.126 9.126 8.749 0.377 RESID 26 (P): C 174.963 174.963 175.779 -0.816 RESID 26 (P): CA 61.148 61.148 62.205 -1.057 RESID 26 (P): CB 30.808 30.808 31.763 -0.955 RESID 27 (S): N 110.428 110.428 118.405 -7.977 RESID 27 (S): HA 4.506 4.506 4.550 -0.044 RESID 27 (S): C 175.918 175.918 174.780 1.138 RESID 27 (S): CA 55.568 55.568 56.625 -1.057 RESID 27 (S): CB 63.920 63.920 65.749 -1.829 RESID 27 (S): H 7.741 7.741 7.853 -0.112 RESID 28 (I): N 121.549 121.549 122.986 -1.437 RESID 28 (I): HA 3.586 3.586 4.080 -0.494 RESID 28 (I): CA 63.659 63.659 63.164 0.495 RESID 28 (I): CB 34.788 34.788 37.764 -2.976 RESID 28 (I): H 9.182 9.182 8.602 0.580 RESID 29 (S): N 107.809 107.809 115.476 -7.667 RESID 29 (S): HA 4.436 4.436 4.161 0.275 RESID 29 (S): C 176.793 176.793 176.785 0.008 RESID 29 (S): CA 56.264 56.264 60.875 -4.611 RESID 29 (S): CB 63.105 63.105 62.756 0.349 RESID 29 (S): H 7.445 7.445 8.459 -1.014 RESID 30 (E): N 124.633 124.633 120.547 4.086 RESID 30 (E): HA 4.080 4.080 4.178 -0.098 RESID 30 (E): C 179.372 179.372 178.588 0.784 RESID 30 (E): CA 57.998 57.998 58.911 -0.913 RESID 30 (E): CB 28.931 28.931 29.519 -0.588 RESID 30 (E): H 7.890 7.890 7.747 0.143 RESID 31 (L): N 122.222 122.222 120.344 1.878 RESID 31 (L): HA 4.057 4.057 4.348 -0.291 RESID 31 (L): C 177.844 177.844 178.453 -0.609 RESID 31 (L): CA 57.285 57.285 58.192 -0.907 RESID 31 (L): CB 41.171 41.171 41.808 -0.637 RESID 31 (L): H 8.490 8.490 7.668 0.822 RESID 32 (T): N 115.628 115.628 113.050 2.578 RESID 32 (T): HA 3.620 3.620 4.029 -0.409 RESID 32 (T): C 175.673 175.673 176.588 -0.915 RESID 32 (T): CA 67.118 67.118 66.207 0.911 RESID 32 (T): CB 67.904 67.904 68.266 -0.362 RESID 32 (T): H 8.519 8.519 7.730 0.789 RESID 33 (R): N 121.040 121.040 122.145 -1.105 RESID 33 (R): HA 4.278 4.278 4.270 0.008 RESID 33 (R): C 179.408 179.408 178.259 1.149 RESID 33 (R): CA 58.612 58.612 58.975 -0.363 RESID 33 (R): CB 29.372 29.372 28.643 0.729 RESID 33 (R): H 8.052 8.052 7.717 0.335 RESID 34 (S): N 115.412 115.412 115.544 -0.132 RESID 34 (S): HA 4.255 4.255 4.170 0.085 RESID 34 (S): CA 61.152 61.152 61.203 -0.051 RESID 34 (S): CB 62.359 62.359 62.833 -0.474 RESID 34 (S): H 8.112 8.112 7.675 0.437 RESID 35 (A): N 124.071 124.071 123.930 0.141 RESID 35 (A): HA 3.687 3.687 3.958 -0.271 RESID 35 (A): C 177.713 177.713 178.921 -1.208 RESID 35 (A): CA 54.325 54.325 54.854 -0.529 RESID 35 (A): CB 16.006 16.006 18.325 -2.319 RESID 35 (A): H 8.728 8.728 7.753 0.975 RESID 36 (E): N 116.036 116.036 116.776 -0.740 RESID 36 (E): HA 3.855 3.855 3.280 0.575 RESID 36 (E): C 180.382 180.382 178.945 1.437 RESID 36 (E): CA 59.651 59.651 58.981 0.670 RESID 36 (E): H 8.981 8.981 7.830 1.151 RESID 37 (T): N 118.853 118.853 115.407 3.446 RESID 37 (T): HA 3.943 3.943 3.842 0.101 RESID 37 (T): C 175.199 175.199 175.684 -0.485 RESID 37 (T): CA 66.141 66.141 65.852 0.289 RESID 37 (T): CB 67.965 67.965 68.426 -0.461 RESID 37 (T): H 8.317 8.317 7.556 0.761 RESID 38 (A): N 123.902 123.902 124.491 -0.589 RESID 38 (A): HA 3.959 3.959 3.683 0.276 RESID 38 (A): C 180.402 180.402 179.686 0.716 RESID 38 (A): CA 54.058 54.058 54.831 -0.773 RESID 38 (A): CB 16.346 16.346 17.938 -1.592 RESID 38 (A): H 7.567 7.567 7.253 0.314 RESID 39 (F): N 114.925 114.925 115.809 -0.884 RESID 39 (F): HA 4.416 4.416 4.212 0.204 RESID 39 (F): C 179.142 179.142 177.714 1.428 RESID 39 (F): CA 59.045 59.045 57.623 1.422 RESID 39 (F): CB 38.009 38.009 37.213 0.796 RESID 39 (F): H 8.508 8.508 6.991 1.517 RESID 40 (S): N 118.703 118.703 116.068 2.635 RESID 40 (S): HA 4.388 4.388 3.332 1.056 RESID 40 (S): C 176.669 176.669 176.240 0.429 RESID 40 (S): CA 62.659 62.659 60.811 1.848 RESID 40 (S): CB 61.809 61.809 62.066 -0.257 RESID 40 (S): H 8.736 8.736 7.785 0.951 RESID 41 (N): N 124.178 124.178 119.754 4.424 RESID 41 (N): HA 4.511 4.511 4.300 0.211 RESID 41 (N): C 177.569 177.569 177.152 0.417 RESID 41 (N): CA 54.704 54.704 55.482 -0.778 RESID 41 (N): CB 35.564 35.564 37.661 -2.097 RESID 41 (N): H 8.303 8.303 7.712 0.591 RESID 42 (E): N 124.062 124.062 119.970 4.092 RESID 42 (E): HA 4.500 4.500 4.085 0.415 RESID 42 (E): CA 58.133 58.133 58.773 -0.640 RESID 42 (E): CB 28.179 28.179 29.524 -1.345 RESID 42 (E): H 8.026 8.026 7.409 0.617 RESID 43 (I): N 119.669 119.669 119.427 0.242 RESID 43 (I): HA 4.314 4.314 3.929 0.385 RESID 43 (I): C 177.564 177.564 178.375 -0.811 RESID 43 (I): CA 65.865 65.865 63.289 2.575 RESID 43 (I): CB 37.377 37.377 36.732 0.645 RESID 43 (I): H 8.592 8.592 7.713 0.879 RESID 44 (S): N 112.036 112.036 116.650 -4.614 RESID 44 (S): HA 4.144 4.144 4.110 0.034 RESID 44 (S): C 176.824 176.824 175.837 0.987 RESID 44 (S): CA 60.378 60.378 61.231 -0.853 RESID 44 (S): CB 60.909 60.909 62.858 -1.949 RESID 44 (S): H 7.747 7.747 8.329 -0.582 RESID 45 (L): N 119.868 119.868 121.133 -1.265 RESID 45 (L): HA 4.217 4.217 4.158 0.059 RESID 45 (L): C 179.322 179.322 176.488 2.834 RESID 45 (L): CA 56.083 56.083 55.654 0.429 RESID 45 (L): CB 41.754 41.754 42.536 -0.782 RESID 45 (L): H 7.751 7.751 7.446 0.305 RESID 46 (R): N 115.109 115.109 117.537 -2.428 RESID 46 (R): HA 4.428 4.428 4.067 0.361 RESID 46 (R): C 176.822 176.822 175.470 1.352 RESID 46 (R): CA 53.391 53.391 56.563 -3.172 RESID 46 (R): CB 30.594 30.594 27.080 3.514 RESID 46 (R): H 7.953 7.953 7.782 0.171 RESID 47 (R): N 122.194 122.194 125.663 -3.469 RESID 47 (R): HA 3.902 3.902 4.659 -0.757 RESID 47 (R): C 173.997 173.997 175.191 -1.194 RESID 47 (R): CA 53.940 53.940 54.474 -0.534 RESID 47 (R): CB 29.566 29.566 30.308 -0.742 RESID 47 (R): H 7.843 7.843 8.444 -0.601 RESID 48 (P): C 176.662 176.662 177.025 -0.363 RESID 48 (P): CA 60.928 60.928 64.036 -3.108 RESID 48 (P): CB 30.997 30.997 31.903 -0.906 RESID 49 (D): N 118.162 118.162 115.779 2.383 RESID 49 (D): HA 4.230 4.230 4.597 -0.367 RESID 49 (D): C 176.693 176.693 174.859 1.834 RESID 49 (D): CA 55.636 55.636 53.344 2.292 RESID 49 (D): CB 39.963 39.963 41.495 -1.532 RESID 49 (D): H 8.392 8.392 8.014 0.378 RESID 50 (N): N 112.476 112.476 116.316 -3.840 RESID 50 (N): HA 4.541 4.541 4.553 -0.012 RESID 50 (N): C 174.429 174.429 173.495 0.934 RESID 50 (N): CA 51.990 51.990 54.105 -2.115 RESID 50 (N): CB 36.092 36.092 38.650 -2.558 RESID 50 (N): H 8.063 8.063 8.534 -0.471 RESID 51 (V): N 124.117 124.117 119.449 4.668 RESID 51 (V): HA 4.221 4.221 4.331 -0.110 RESID 51 (V): C 172.818 172.818 174.028 -1.210 RESID 51 (V): CA 58.169 58.169 58.978 -0.809 RESID 51 (V): CB 32.679 32.679 30.749 1.930 RESID 51 (V): H 7.481 7.481 7.428 0.053 RESID 52 (P): HA 3.766 3.766 4.583 -0.817 RESID 52 (P): C 176.467 176.467 176.039 0.428 RESID 52 (P): CA 60.048 60.048 63.482 -3.434 RESID 52 (P): CB 29.084 29.084 32.063 -2.979 RESID 53 (S): N 116.636 116.636 116.561 0.075 RESID 53 (S): HA 4.766 4.766 4.524 0.242 RESID 53 (S): C 173.891 173.891 174.179 -0.288 RESID 53 (S): CA 58.770 58.770 57.921 0.849 RESID 53 (S): CB 62.327 62.327 65.406 -3.079 RESID 53 (S): H 8.633 8.633 8.075 0.558 RESID 54 (H): N 120.570 120.570 116.570 4.000 RESID 54 (H): HA 4.838 4.838 4.229 0.609 RESID 54 (H): C 172.328 172.328 174.241 -1.913 RESID 54 (H): CA 54.734 54.734 57.971 -3.237 RESID 54 (H): CB 28.633 28.633 28.736 -0.103 RESID 54 (H): H 7.535 7.535 8.479 -0.944 RESID 55 (K): N 118.551 118.551 121.177 -2.626 RESID 55 (K): HA 4.407 4.407 4.236 0.171 RESID 55 (K): C 174.168 174.168 174.951 -0.783 RESID 55 (K): CA 53.348 53.348 55.510 -2.162 RESID 55 (K): CB 33.649 33.649 34.694 -1.045 RESID 55 (K): H 8.705 8.705 7.520 1.185 RESID 56 (F): N 124.637 124.637 121.706 2.931 RESID 56 (F): HA 4.616 4.616 4.856 -0.240 RESID 56 (F): C 174.223 174.223 174.921 -0.698 RESID 56 (F): CA 56.190 56.190 57.138 -0.948 RESID 56 (F): CB 36.387 36.387 40.431 -4.043 RESID 56 (F): H 8.945 8.945 8.334 0.611 RESID 57 (H): N 127.585 127.585 119.366 8.219 RESID 57 (H): HA 4.794 4.794 5.128 -0.334 RESID 57 (H): C 172.694 172.694 174.101 -1.407 RESID 57 (H): CA 53.483 53.483 54.429 -0.946 RESID 57 (H): CB 30.798 30.798 31.661 -0.863 RESID 57 (H): H 7.867 7.867 8.257 -0.390 RESID 58 (S): N 117.490 117.490 119.288 -1.798 RESID 58 (S): HA 4.780 4.780 4.639 0.141 RESID 58 (S): C 176.131 176.131 174.097 2.034 RESID 58 (S): CA 57.243 57.243 58.910 -1.667 RESID 58 (S): CB 63.583 63.583 64.382 -0.799 RESID 58 (S): H 9.345 9.345 8.846 0.499 RESID 59 (S): N 120.126 120.126 120.143 -0.017 RESID 59 (S): HA 4.590 4.590 4.721 -0.131 RESID 59 (S): C 174.912 174.912 173.890 1.022 RESID 59 (S): CA 56.885 56.885 58.876 -1.991 RESID 59 (S): CB 63.075 63.075 64.502 -1.427 RESID 59 (S): H 9.370 9.370 8.979 0.391 RESID 60 (K): N 120.064 120.064 121.518 -1.454 RESID 60 (K): HA 4.555 4.555 4.736 -0.181 RESID 60 (K): C 173.472 173.472 174.542 -1.070 RESID 60 (K): CA 55.235 55.235 55.810 -0.575 RESID 60 (K): CB 33.127 33.127 35.265 -2.138 RESID 60 (K): H 7.555 7.555 7.727 -0.172 RESID 61 (I): N 121.990 121.990 124.603 -2.613 RESID 61 (I): HA 5.296 5.296 4.684 0.612 RESID 61 (I): C 175.756 175.756 175.789 -0.033 RESID 61 (I): CA 60.014 60.014 60.213 -0.199 RESID 61 (I): CB 39.800 39.800 39.108 0.692 RESID 61 (I): H 8.841 8.841 8.809 0.032 RESID 62 (K): N 124.817 124.817 125.537 -0.720 RESID 62 (K): HA 5.598 5.598 5.182 0.416 RESID 62 (K): C 174.282 174.282 174.946 -0.664 RESID 62 (K): CA 53.515 53.515 54.219 -0.704 RESID 62 (K): CB 36.751 36.751 36.005 0.746 RESID 62 (K): H 9.530 9.530 8.976 0.554 RESID 63 (M): N 121.957 121.957 123.498 -1.541 RESID 63 (M): HA 5.587 5.587 5.004 0.583 RESID 63 (M): C 174.111 174.111 174.318 -0.207 RESID 63 (M): CA 52.843 52.843 54.611 -1.768 RESID 63 (M): CB 37.451 37.451 35.544 1.907 RESID 63 (M): H 10.034 10.034 8.789 1.245 RESID 64 (Y): N 129.415 129.415 128.254 1.161 RESID 64 (Y): HA 3.674 3.674 4.167 -0.493 RESID 64 (Y): C 173.302 173.302 172.880 0.422 RESID 64 (Y): CA 57.562 57.562 57.619 -0.057 RESID 64 (Y): CB 35.197 35.197 39.631 -4.434 RESID 64 (Y): H 8.714 8.714 8.823 -0.109 RESID 65 (D): N 131.284 131.284 127.458 3.826 RESID 65 (D): HA 4.521 4.521 4.752 -0.231 RESID 65 (D): C 176.009 176.009 175.369 0.640 RESID 65 (D): CA 52.015 52.015 51.684 0.330 RESID 65 (D): CB 41.323 41.323 43.152 -1.829 RESID 65 (D): H 8.250 8.250 7.312 0.938 RESID 66 (E): N 125.474 125.474 123.943 1.531 RESID 66 (E): HA 3.740 3.740 3.960 -0.220 RESID 66 (E): C 177.495 177.495 176.797 0.698 RESID 66 (E): CA 57.272 57.272 58.023 -0.750 RESID 66 (E): CB 28.770 28.770 29.372 -0.602 RESID 66 (E): H 8.608 8.608 8.699 -0.091 RESID 67 (E): N 119.296 119.296 119.551 -0.255 RESID 67 (E): HA 4.121 4.121 4.200 -0.079 RESID 67 (E): C 178.509 178.509 177.882 0.627 RESID 67 (E): CA 57.122 57.122 58.282 -1.160 RESID 67 (E): CB 28.452 28.452 30.038 -1.586 RESID 67 (E): H 8.264 8.264 8.060 0.204 RESID 68 (L): N 117.038 117.038 114.523 2.515 RESID 68 (L): HA 4.174 4.174 4.652 -0.478 RESID 68 (L): C 176.938 176.938 177.310 -0.372 RESID 68 (L): CA 53.174 53.174 54.300 -1.126 RESID 68 (L): CB 41.976 41.976 42.599 -0.623 RESID 68 (L): H 7.775 7.775 7.407 0.368 RESID 69 (N): N 117.375 117.375 116.716 0.659 RESID 69 (N): HA 3.943 3.943 4.191 -0.248 RESID 69 (N): CA 53.100 53.100 54.554 -1.454 RESID 69 (N): CB 35.740 35.740 37.988 -2.248 RESID 69 (N): H 8.171 8.171 7.816 0.355 RESID 70 (K): N 113.681 113.681 117.644 -3.963 RESID 70 (K): HA 4.620 4.620 4.705 -0.085 RESID 70 (K): CA 53.634 53.634 54.651 -1.017 RESID 70 (K): CB 35.736 35.736 36.048 -0.312 RESID 70 (K): H 7.009 7.009 7.437 -0.428 RESID 71 (W): N 121.885 121.885 123.242 -1.357 RESID 71 (W): HA 5.139 5.139 4.701 0.438 RESID 71 (W): C 176.785 176.785 176.550 0.235 RESID 71 (W): CA 55.751 55.751 58.440 -2.689 RESID 71 (W): CB 28.924 28.924 30.056 -1.132 RESID 71 (W): H 8.783 8.783 8.670 0.113 RESID 72 (V): N 118.730 118.730 122.514 -3.784 RESID 72 (V): HA 4.903 4.903 4.639 0.264 RESID 72 (V): C 175.439 175.439 174.272 1.167 RESID 72 (V): CA 57.816 57.816 59.297 -1.481 RESID 72 (V): CB 34.216 34.216 36.263 -2.047 RESID 72 (V): H 9.692 9.692 8.709 0.983 RESID 73 (D): N 123.194 123.194 124.128 -0.934 RESID 73 (D): HA 4.749 4.749 4.924 -0.175 RESID 73 (D): CA 55.429 55.429 53.377 2.052 RESID 73 (D): CB 39.838 39.838 40.130 -0.292 RESID 73 (D): H 8.848 8.848 8.455 0.393 RESID 74 (L): N 125.684 125.684 123.056 2.628 RESID 74 (L): HA 4.535 4.535 4.652 -0.117 RESID 74 (L): C 174.390 174.390 175.801 -1.411 RESID 74 (L): CA 53.685 53.685 54.509 -0.824 RESID 74 (L): CB 40.346 40.346 43.850 -3.504 RESID 74 (L): H 8.676 8.676 7.723 0.953 RESID 75 (I): N 125.355 125.355 126.906 -1.551 RESID 75 (I): HA 4.511 4.511 4.535 -0.024 RESID 75 (I): C 175.804 175.804 175.555 0.249 RESID 75 (I): CA 60.045 60.045 60.626 -0.581 RESID 75 (I): CB 39.599 39.599 38.340 1.259 RESID 75 (I): H 9.536 9.536 8.374 1.162 RESID 76 (R): N 120.539 120.539 124.799 -4.260 RESID 76 (R): HA 4.757 4.757 4.519 0.238 RESID 76 (R): C 176.334 176.334 175.427 0.907 RESID 76 (R): CA 54.003 54.003 54.734 -0.731 RESID 76 (R): CB 33.792 33.792 32.980 0.812 RESID 76 (R): H 8.727 8.727 8.203 0.524 RESID 77 (E): N 122.107 122.107 119.705 2.402 RESID 77 (E): HA 3.829 3.829 4.267 -0.438 RESID 77 (E): C 177.281 177.281 175.613 1.668 RESID 77 (E): CA 58.665 58.665 56.816 1.849 RESID 77 (E): CB 27.456 27.456 30.133 -2.677 RESID 77 (E): H 9.306 9.306 8.752 0.554 RESID 78 (D): N 115.471 115.471 118.685 -3.214 RESID 78 (D): HA 4.787 4.787 4.756 0.031 RESID 78 (D): C 176.922 176.922 176.517 0.405 RESID 78 (D): CA 53.900 53.900 53.843 0.058 RESID 78 (D): CB 38.605 38.605 40.626 -2.021 RESID 78 (D): H 8.116 8.116 8.154 -0.038 RESID 79 (Q): N 116.954 116.954 119.179 -2.225 RESID 79 (Q): HA 4.107 4.107 4.077 0.030 RESID 79 (Q): C 177.179 177.179 176.030 1.149 RESID 79 (Q): CA 56.684 56.684 58.325 -1.641 RESID 79 (Q): CB 32.030 32.030 28.066 3.964 RESID 79 (Q): H 7.589 7.589 8.441 -0.852 RESID 80 (L): N 114.931 114.931 115.216 -0.285 RESID 80 (L): HA 4.279 4.279 4.728 -0.449 RESID 80 (L): C 176.537 176.537 177.656 -1.119 RESID 80 (L): CA 55.009 55.009 54.439 0.570 RESID 80 (L): CB 42.590 42.590 40.292 2.298 RESID 80 (L): H 7.525 7.525 7.738 -0.213 RESID 81 (T): N 111.532 111.532 115.244 -3.712 RESID 81 (T): HA 4.798 4.798 3.895 0.903 RESID 81 (T): C 173.632 173.632 174.841 -1.209 RESID 81 (T): CA 58.893 58.893 65.174 -6.281 RESID 81 (T): CB 71.124 71.124 68.714 2.410 RESID 81 (T): H 7.243 7.243 7.691 -0.448 RESID 82 (D): N 121.672 121.672 120.946 0.726 RESID 82 (D): HA 3.659 3.659 4.531 -0.872 RESID 82 (D): C 177.139 177.139 174.754 2.385 RESID 82 (D): CA 55.090 55.090 54.622 0.468 RESID 82 (D): CB 40.164 40.164 41.668 -1.504 RESID 82 (D): H 8.434 8.434 7.528 0.906 RESID 83 (Y): N 125.759 125.759 117.718 8.041 RESID 83 (Y): HA 3.536 3.536 4.298 -0.762 RESID 83 (Y): C 175.764 175.764 176.374 -0.610 RESID 83 (Y): CA 59.897 59.897 58.311 1.586 RESID 83 (Y): CB 37.491 37.491 35.700 1.791 RESID 83 (Y): H 9.623 9.623 7.945 1.678 RESID 84 (C): N 116.406 116.406 119.119 -2.713 RESID 84 (C): HA 4.572 4.572 4.091 0.481 RESID 84 (C): C 170.458 170.458 174.499 -4.041 RESID 84 (C): CA 56.588 56.588 61.097 -4.509 RESID 84 (C): CB 27.649 27.649 27.694 -0.045 RESID 84 (C): H 8.086 8.086 8.114 -0.028 RESID 85 (Q): N 119.803 119.803 125.157 -5.354 RESID 85 (Q): HA 4.958 4.958 4.601 0.357 RESID 85 (Q): CA 53.660 53.660 54.734 -1.074 RESID 85 (Q): CB 28.920 28.920 30.766 -1.846 RESID 85 (Q): H 9.336 9.336 8.269 1.067 RESID 86 (L): N 126.206 126.206 127.690 -1.484 RESID 86 (L): HA 6.136 6.136 4.841 1.295 RESID 86 (L): CA 51.761 51.761 54.050 -2.289 RESID 86 (L): CB 43.592 43.592 44.765 -1.173 RESID 86 (L): H 9.550 9.550 8.423 1.127 RESID 87 (Y): N 124.878 124.878 124.722 0.156 RESID 87 (Y): HA 5.193 5.193 5.285 -0.092 RESID 87 (Y): C 173.274 173.274 173.381 -0.107 RESID 87 (Y): CA 56.408 56.408 56.696 -0.288 RESID 87 (Y): CB 41.175 41.175 42.314 -1.139 RESID 87 (Y): H 9.704 9.704 8.565 1.139 RESID 88 (V): N 128.251 128.251 125.660 2.591 RESID 88 (V): HA 4.738 4.738 5.036 -0.298 RESID 88 (V): C 173.695 173.695 173.064 0.631 RESID 88 (V): CA 60.442 60.442 59.193 1.249 RESID 88 (V): CB 31.882 31.882 35.597 -3.715 RESID 88 (V): H 8.197 8.197 8.723 -0.526 RESID 89 (F): N 125.336 125.336 127.092 -1.756 RESID 89 (F): HA 4.568 4.568 4.889 -0.321 RESID 89 (F): C 175.594 175.594 174.594 1.000 RESID 89 (F): CA 57.083 57.083 56.976 0.107 RESID 89 (F): CB 40.211 40.211 41.794 -1.583 RESID 89 (F): H 8.857 8.857 9.249 -0.392 RESID 90 (Q): N 118.285 118.285 120.701 -2.416 RESID 90 (Q): HA 5.341 5.341 4.872 0.469 RESID 90 (Q): CA 53.230 53.230 52.698 0.532 RESID 90 (Q): CB 31.523 31.523 32.870 -1.347 RESID 90 (Q): H 8.521 8.521 8.302 0.219 RESID 91 (P): HA 4.140 4.140 4.630 -0.490 RESID 91 (P): CA 63.355 63.355 62.304 1.051 RESID 91 (P): CB 30.623 30.623 30.959 -0.336 RESID 92 (P): C 175.790 175.790 176.511 -0.721 RESID 92 (P): CA 62.085 62.085 62.739 -0.654 RESID 93 (N): N 129.941 129.941 116.296 13.645 RESID 93 (N): HA 4.086 4.086 4.792 -0.706 RESID 93 (N): CA 52.760 52.760 53.550 -0.790 RESID 93 (N): H 7.895 7.895 8.706 -0.811 RESID 94 (E): N 116.822 116.822 118.774 -1.952 RESID 94 (E): HA 4.768 4.768 3.804 0.964 RESID 94 (E): C 176.472 176.472 176.978 -0.506 RESID 94 (E): CA 56.442 56.442 54.547 1.895 RESID 94 (E): H 8.154 8.154 7.995 0.159 RESID 95 (W): N 117.276 117.276 121.153 -3.877 RESID 95 (W): HA 4.710 4.710 4.750 -0.040 RESID 95 (W): C 178.553 178.553 176.517 2.036 RESID 95 (W): CA 57.790 57.790 57.251 0.539 RESID 95 (W): CB 29.392 29.392 28.919 0.473 RESID 95 (W): H 7.443 7.443 7.702 -0.259 RESID 96 (H): N 119.616 119.616 116.473 3.143 RESID 96 (H): HA 4.963 4.963 4.529 0.434 RESID 96 (H): C 175.287 175.287 175.155 0.132 RESID 96 (H): CA 53.688 53.688 56.284 -2.596 RESID 96 (H): CB 31.404 31.404 28.104 3.300 RESID 96 (H): H 8.578 8.578 7.981 0.597 RESID 97 (K): N 124.949 124.949 120.564 4.385 RESID 97 (K): HA 4.530 4.530 4.102 0.428 RESID 97 (K): C 175.296 175.296 175.904 -0.608 RESID 97 (K): CA 54.256 54.256 55.909 -1.653 RESID 97 (K): CB 33.260 33.260 32.952 0.308 RESID 97 (K): H 8.663 8.663 7.889 0.774 RESID 98 (E): N 122.717 122.717 123.144 -0.427 RESID 98 (E): HA 4.773 4.773 4.490 0.283 RESID 98 (E): C 176.262 176.262 176.083 0.179 RESID 98 (E): CA 55.303 55.303 55.100 0.203 RESID 98 (E): CB 29.037 29.037 32.141 -3.104 RESID 98 (E): H 8.612 8.612 8.303 0.309 RESID 99 (S): N 120.989 120.989 117.645 3.344 RESID 99 (S): HA 4.826 4.826 4.695 0.131 RESID 99 (S): CA 56.283 56.283 57.997 -1.714 RESID 99 (S): CB 66.005 66.005 63.532 2.473 RESID 99 (S): H 8.238 8.238 8.378 -0.140 RESID 100 (Q): N 123.467 123.467 121.252 2.215 RESID 100 (Q): HA 4.781 4.781 4.622 0.159 RESID 100 (Q): C 175.603 175.603 173.855 1.748 RESID 100 (Q): CA 54.576 54.576 55.190 -0.614 RESID 100 (Q): H 8.239 8.239 8.361 -0.122 RESID 101 (K): N 119.556 119.556 121.476 -1.920 RESID 101 (K): HA 4.780 4.780 4.667 0.113 RESID 101 (K): C 176.011 176.011 175.600 0.411 RESID 101 (K): CA 56.113 56.113 55.788 0.325 RESID 101 (K): CB 33.508 33.508 33.122 0.386 RESID 101 (K): H 7.339 7.339 8.483 -1.144 RESID 102 (E): N 120.280 120.280 119.434 0.846 RESID 102 (E): HA 4.044 4.044 4.361 -0.317 RESID 102 (E): C 176.058 176.058 176.502 -0.444 RESID 102 (E): CA 55.167 55.167 56.313 -1.146 RESID 102 (E): CB 28.974 28.974 30.245 -1.271 RESID 102 (E): H 8.506 8.506 8.292 0.214 RESID 103 (I): N 124.001 124.001 116.691 7.310 RESID 103 (I): HA 3.927 3.927 4.612 -0.685 RESID 103 (I): C 174.491 174.491 174.756 -0.265 RESID 103 (I): CA 58.695 58.695 57.404 1.292 RESID 103 (I): CB 37.060 37.060 38.003 -0.943 RESID 103 (I): H 8.547 8.547 8.261 0.286 RESID 105 (P): HA 4.368 4.368 4.409 -0.041 RESID 105 (P): C 176.720 176.720 175.767 0.953 RESID 105 (P): CA 61.702 61.702 62.361 -0.659 RESID 105 (P): CB 30.859 30.859 32.020 -1.161 RESID 106 (A): N 125.340 125.340 126.015 -0.675 RESID 106 (A): HA 4.047 4.047 4.358 -0.311 RESID 106 (A): C 177.824 177.824 177.451 0.373 RESID 106 (A): CA 51.771 51.771 51.753 0.018 RESID 106 (A): CB 17.804 17.804 19.686 -1.882 RESID 106 (A): H 8.529 8.529 8.037 0.492 RESID 107 (M): N 119.863 119.863 119.429 0.434 RESID 107 (M): HA 4.975 4.975 4.639 0.336 RESID 107 (M): C 175.822 175.822 175.182 0.640 RESID 107 (M): CA 52.194 52.194 55.045 -2.851 RESID 107 (M): CB 35.703 35.703 33.980 1.723 RESID 107 (M): H 8.513 8.513 7.874 0.639 RESID 108 (K): N 123.688 123.688 122.484 1.204 RESID 108 (K): HA 4.658 4.658 4.786 -0.128 RESID 108 (K): C 174.241 174.241 175.357 -1.116 RESID 108 (K): CA 54.057 54.057 53.998 0.059 RESID 108 (K): CB 30.358 30.358 33.028 -2.670 RESID 108 (K): H 8.741 8.741 8.369 0.372 N HA C CA CB H RESID 3 (F): 3.648 -0.141 -0.628 -1.096 -0.875 0.869 RESID 4 (L): 7.206 0.884 1.141 -0.320 0.420 -0.140 RESID 5 (V): 0.199 -0.513 -1.005 0.245 -0.312 0.238 RESID 6 (Q): 3.434 0.258 0.400 -0.566 -1.538 0.687 RESID 7 (V): 3.679 -0.151 -1.441 -0.897 -1.411 1.457 RESID 8 (A): 1.253 0.958 0.451 -2.651 -0.424 0.342 RESID 9 (A): -7.107 -1.292 0.687 0.466 -2.171 -0.095 RESID 10 (D): -0.237 -0.520 ----- 0.370 -0.605 -0.138 RESID 11 (I): -6.492 -0.754 ----- 5.449 -4.266 0.967 RESID 12 (F): ----- ----- ----- -1.239 1.938 ----- RESID 13 (N): 7.367 ----- 0.553 0.587 -1.989 1.310 RESID 14 (N): -2.367 0.066 -0.157 -1.540 -0.688 -0.039 RESID 15 (K): -2.473 -0.043 -0.301 -1.140 -1.219 -0.137 RESID 16 (V): -0.872 -0.186 -0.261 -0.483 -1.591 0.465 RESID 17 (N): -6.826 0.438 0.689 -1.960 -0.487 -0.506 RESID 18 (F): 3.024 1.401 0.671 -4.307 -2.735 0.890 RESID 19 (E): -1.455 0.227 -0.281 -1.850 0.020 -0.035 RESID 20 (L): 0.314 -0.163 -0.110 -1.852 -3.087 0.658 RESID 21 (S): -5.182 0.644 0.136 -1.595 -0.732 -0.368 RESID 22 (F): -1.171 -0.107 -1.783 -0.977 1.309 0.377 RESID 26 (P): ----- ----- -0.816 -1.057 -0.955 ----- RESID 27 (S): -7.977 -0.044 1.138 -1.057 -1.829 -0.112 RESID 28 (I): -1.437 -0.494 ----- 0.495 -2.976 0.580 RESID 29 (S): -7.667 0.275 0.008 -4.611 0.349 -1.014 RESID 30 (E): 4.086 -0.098 0.784 -0.913 -0.588 0.143 RESID 31 (L): 1.878 -0.291 -0.609 -0.907 -0.637 0.822 RESID 32 (T): 2.578 -0.409 -0.915 0.911 -0.362 0.789 RESID 33 (R): -1.105 0.008 1.149 -0.363 0.729 0.335 RESID 34 (S): -0.132 0.085 ----- -0.051 -0.474 0.437 RESID 35 (A): 0.141 -0.271 -1.208 -0.529 -2.319 0.975 RESID 36 (E): -0.740 0.575 1.437 0.670 ----- 1.151 RESID 37 (T): 3.446 0.101 -0.485 0.289 -0.461 0.761 RESID 38 (A): -0.589 0.276 0.716 -0.773 -1.592 0.314 RESID 39 (F): -0.884 0.204 1.428 1.422 0.796 1.517 RESID 40 (S): 2.635 1.056 0.429 1.848 -0.257 0.951 RESID 41 (N): 4.424 0.211 0.417 -0.778 -2.097 0.591 RESID 42 (E): 4.092 0.415 ----- -0.640 -1.345 0.617 RESID 43 (I): 0.242 0.385 -0.811 2.575 0.645 0.879 RESID 44 (S): -4.614 0.034 0.987 -0.853 -1.949 -0.582 RESID 45 (L): -1.265 0.059 2.834 0.429 -0.782 0.305 RESID 46 (R): -2.428 0.361 1.352 -3.172 3.514 0.171 RESID 47 (R): -3.469 -0.757 -1.194 -0.534 -0.742 -0.601 RESID 48 (P): ----- ----- -0.363 -3.108 -0.906 ----- RESID 49 (D): 2.383 -0.367 1.834 2.292 -1.532 0.378 RESID 50 (N): -3.840 -0.012 0.934 -2.115 -2.558 -0.471 RESID 51 (V): 4.668 -0.110 -1.210 -0.809 1.930 0.053 RESID 52 (P): ----- -0.817 0.428 -3.434 -2.979 ----- RESID 53 (S): 0.075 0.242 -0.288 0.849 -3.079 0.558 RESID 54 (H): 4.000 0.609 -1.913 -3.237 -0.103 -0.944 RESID 55 (K): -2.626 0.171 -0.783 -2.162 -1.045 1.185 RESID 56 (F): 2.931 -0.240 -0.698 -0.948 -4.043 0.611 RESID 57 (H): 8.219 -0.334 -1.407 -0.946 -0.863 -0.390 RESID 58 (S): -1.798 0.141 2.034 -1.667 -0.799 0.499 RESID 59 (S): -0.017 -0.131 1.022 -1.991 -1.427 0.391 RESID 60 (K): -1.454 -0.181 -1.070 -0.575 -2.138 -0.172 RESID 61 (I): -2.613 0.612 -0.033 -0.199 0.692 0.032 RESID 62 (K): -0.720 0.416 -0.664 -0.704 0.746 0.554 RESID 63 (M): -1.541 0.583 -0.207 -1.768 1.907 1.245 RESID 64 (Y): 1.161 -0.493 0.422 -0.057 -4.434 -0.109 RESID 65 (D): 3.826 -0.231 0.640 0.330 -1.829 0.938 RESID 66 (E): 1.531 -0.220 0.698 -0.750 -0.602 -0.091 RESID 67 (E): -0.255 -0.079 0.627 -1.160 -1.586 0.204 RESID 68 (L): 2.515 -0.478 -0.372 -1.126 -0.623 0.368 RESID 69 (N): 0.659 -0.248 ----- -1.454 -2.248 0.355 RESID 70 (K): -3.963 -0.085 ----- -1.017 -0.312 -0.428 RESID 71 (W): -1.357 0.438 0.235 -2.689 -1.132 0.113 RESID 72 (V): -3.784 0.264 1.167 -1.481 -2.047 0.983 RESID 73 (D): -0.934 -0.175 ----- 2.052 -0.292 0.393 RESID 74 (L): 2.628 -0.117 -1.411 -0.824 -3.504 0.953 RESID 75 (I): -1.551 -0.024 0.249 -0.581 1.259 1.162 RESID 76 (R): -4.260 0.238 0.907 -0.731 0.812 0.524 RESID 77 (E): 2.402 -0.438 1.668 1.849 -2.677 0.554 RESID 78 (D): -3.214 0.031 0.405 0.058 -2.021 -0.038 RESID 79 (Q): -2.225 0.030 1.149 -1.641 3.964 -0.852 RESID 80 (L): -0.285 -0.449 -1.119 0.570 2.298 -0.213 RESID 81 (T): -3.712 0.903 -1.209 -6.281 2.410 -0.448 RESID 82 (D): 0.726 -0.872 2.385 0.468 -1.504 0.906 RESID 83 (Y): 8.041 -0.762 -0.610 1.586 1.791 1.678 RESID 84 (C): -2.713 0.481 -4.041 -4.509 -0.045 -0.028 RESID 85 (Q): -5.354 0.357 ----- -1.074 -1.846 1.067 RESID 86 (L): -1.484 1.295 ----- -2.289 -1.173 1.127 RESID 87 (Y): 0.156 -0.092 -0.107 -0.288 -1.139 1.139 RESID 88 (V): 2.591 -0.298 0.631 1.249 -3.715 -0.526 RESID 89 (F): -1.756 -0.321 1.000 0.107 -1.583 -0.392 RESID 90 (Q): -2.416 0.469 ----- 0.532 -1.347 0.219 RESID 91 (P): ----- -0.490 ----- 1.051 -0.336 ----- RESID 92 (P): ----- ----- -0.721 -0.654 ----- ----- RESID 93 (N): 13.645 -0.706 ----- -0.790 ----- -0.811 RESID 94 (E): -1.952 0.964 -0.506 1.895 ----- 0.159 RESID 95 (W): -3.877 -0.040 2.036 0.539 0.473 -0.259 RESID 96 (H): 3.143 0.434 0.132 -2.596 3.300 0.597 RESID 97 (K): 4.385 0.428 -0.608 -1.653 0.308 0.774 RESID 98 (E): -0.427 0.283 0.179 0.203 -3.104 0.309 RESID 99 (S): 3.344 0.131 ----- -1.714 2.473 -0.140 RESID 100 (Q): 2.215 0.159 1.748 -0.614 ----- -0.122 RESID 101 (K): -1.920 0.113 0.411 0.325 0.386 -1.144 RESID 102 (E): 0.846 -0.317 -0.444 -1.146 -1.271 0.214 RESID 103 (I): 7.310 -0.685 -0.265 1.292 -0.943 0.286 RESID 105 (P): ----- -0.041 0.953 -0.659 -1.161 ----- RESID 106 (A): -0.675 -0.311 0.373 0.018 -1.882 0.492 RESID 107 (M): 0.434 0.336 0.640 -2.851 1.723 0.639 RESID 108 (K): 1.204 -0.128 -1.116 0.059 -2.670 0.372 DATA CS_STAT_INFO N RMS: 3.674 ppm Count: 96 Average Difference: -0.085 +/- 3.692 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 98 Average Difference: -0.023 +/- 0.476 ppm DATA CS_STAT_INFO C RMS: 1.083 ppm Count: 88 Average Difference: -0.098 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.763 ppm Count: 103 Average Difference: 0.676 +/- 1.636 ppm DATA CS_STAT_INFO CB RMS: 1.850 ppm Count: 98 Average Difference: 0.786 +/- 1.684 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 96 Average Difference: -0.314 +/- 0.601 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 124.368 -0.520 RESID 2 (A): HA 4.407 4.407 4.375 0.032 RESID 2 (A): C 175.678 175.678 176.304 -0.626 RESID 2 (A): CA 51.309 51.309 51.194 0.115 RESID 2 (A): CB 19.171 19.171 20.344 -1.173 RESID 2 (A): H 7.914 7.914 7.539 0.375 RESID 3 (F): N 124.636 124.636 121.425 3.211 RESID 3 (F): HA 4.605 4.605 4.655 -0.050 RESID 3 (F): C 173.742 173.742 174.395 -0.653 RESID 3 (F): CA 56.250 56.250 57.251 -1.001 RESID 3 (F): CB 39.930 39.930 40.760 -0.830 RESID 3 (F): H 9.060 9.060 8.048 1.012 RESID 4 (L): N 130.373 130.373 121.684 8.689 RESID 4 (L): HA 5.622 5.622 4.572 1.050 RESID 4 (L): C 176.580 176.580 175.309 1.271 RESID 4 (L): CA 52.724 52.724 53.319 -0.595 RESID 4 (L): CB 44.199 44.199 44.566 -0.367 RESID 4 (L): H 8.466 8.466 8.246 0.220 RESID 5 (V): N 114.967 114.967 115.130 -0.163 RESID 5 (V): HA 4.508 4.508 5.113 -0.605 RESID 5 (V): C 173.306 173.306 174.421 -1.115 RESID 5 (V): CA 59.186 59.186 59.519 -0.333 RESID 5 (V): CB 35.148 35.148 35.616 -0.468 RESID 5 (V): H 8.750 8.750 8.584 0.166 RESID 6 (Q): N 122.337 122.337 122.154 0.183 RESID 6 (Q): HA 5.235 5.235 5.101 0.134 RESID 6 (Q): C 175.328 175.328 174.665 0.663 RESID 6 (Q): CA 53.721 53.721 54.098 -0.377 RESID 6 (Q): CB 31.301 31.301 32.688 -1.387 RESID 6 (Q): H 8.596 8.596 8.312 0.284 RESID 7 (V): N 119.805 119.805 117.268 2.537 RESID 7 (V): HA 4.719 4.719 4.897 -0.178 RESID 7 (V): C 172.224 172.224 173.399 -1.175 RESID 7 (V): CA 59.154 59.154 59.526 -0.372 RESID 7 (V): CB 33.347 33.347 34.928 -1.581 RESID 7 (V): H 9.634 9.634 8.174 1.460 RESID 8 (A): N 127.863 127.863 126.657 1.206 RESID 8 (A): HA 6.069 6.069 4.982 1.087 RESID 8 (A): C 174.920 174.920 174.765 0.155 RESID 8 (A): CA 48.242 48.242 50.726 -2.484 RESID 8 (A): CB 22.037 22.037 22.542 -0.505 RESID 8 (A): H 8.323 8.323 8.105 0.218 RESID 9 (A): N 115.648 115.648 119.949 -4.301 RESID 9 (A): HA 3.724 3.724 4.902 -1.178 RESID 9 (A): C 175.484 175.484 174.694 0.790 RESID 9 (A): CA 50.127 50.127 50.686 -0.559 RESID 9 (A): CB 20.418 20.418 22.459 -2.041 RESID 9 (A): H 7.931 7.931 7.909 0.022 RESID 10 (D): N 119.695 119.695 119.850 -0.155 RESID 10 (D): HA 4.781 4.781 5.156 -0.375 RESID 10 (D): CA 53.559 53.559 53.620 -0.061 RESID 10 (D): CB 42.983 42.983 44.127 -1.144 RESID 10 (D): H 7.800 7.800 7.771 0.029 RESID 11 (I): N 119.990 119.990 125.146 -5.156 RESID 11 (I): HA 3.791 3.791 4.664 -0.873 RESID 11 (I): CA 65.694 65.694 60.315 5.379 RESID 11 (I): CB 36.145 36.145 41.065 -4.920 RESID 11 (I): H 8.601 8.601 7.717 0.884 RESID 12 (F): CA 60.254 60.254 61.269 -1.015 RESID 12 (F): CB 40.503 40.503 38.576 1.927 RESID 13 (N): N 126.142 126.142 116.996 9.146 RESID 13 (N): C 173.971 173.971 173.999 -0.028 RESID 13 (N): CA 53.742 53.742 53.207 0.535 RESID 13 (N): CB 37.740 37.740 40.159 -2.419 RESID 13 (N): H 9.637 9.637 8.552 1.085 RESID 14 (N): N 117.599 117.599 119.473 -1.874 RESID 14 (N): HA 5.086 5.086 4.913 0.173 RESID 14 (N): C 172.907 172.907 173.163 -0.256 RESID 14 (N): CA 51.447 51.447 53.313 -1.866 RESID 14 (N): CB 41.145 41.145 42.352 -1.207 RESID 14 (N): H 8.261 8.261 8.301 -0.040 RESID 15 (K): N 123.014 123.014 123.823 -0.809 RESID 15 (K): HA 4.814 4.814 4.968 -0.154 RESID 15 (K): C 175.216 175.216 175.076 0.140 RESID 15 (K): CA 54.230 54.230 54.945 -0.715 RESID 15 (K): CB 31.751 31.751 34.571 -2.820 RESID 15 (K): H 8.350 8.350 8.580 -0.230 RESID 16 (V): N 123.989 123.989 122.570 1.419 RESID 16 (V): HA 4.156 4.156 4.474 -0.318 RESID 16 (V): C 173.177 173.177 174.271 -1.094 RESID 16 (V): CA 59.373 59.373 60.077 -0.704 RESID 16 (V): CB 33.186 33.186 33.923 -0.737 RESID 16 (V): H 8.642 8.642 7.953 0.689 RESID 17 (N): N 119.870 119.870 123.047 -3.177 RESID 17 (N): HA 5.476 5.476 4.979 0.497 RESID 17 (N): C 174.527 174.527 173.091 1.436 RESID 17 (N): CA 50.363 50.363 52.704 -2.341 RESID 17 (N): CB 40.665 40.665 41.832 -1.167 RESID 17 (N): H 7.617 7.617 8.424 -0.807 RESID 18 (F): N 126.021 126.021 121.934 4.087 RESID 18 (F): HA 6.173 6.173 4.848 1.325 RESID 18 (F): C 174.816 174.816 174.539 0.277 RESID 18 (F): CA 52.231 52.231 56.555 -4.324 RESID 18 (F): CB 41.159 41.159 43.390 -2.231 RESID 18 (F): H 9.547 9.547 8.489 1.058 RESID 19 (E): N 121.898 121.898 123.334 -1.436 RESID 19 (E): HA 4.649 4.649 4.603 0.046 RESID 19 (E): C 174.617 174.617 175.312 -0.695 RESID 19 (E): CA 53.842 53.842 55.581 -1.739 RESID 19 (E): CB 30.919 30.919 31.497 -0.578 RESID 19 (E): H 8.404 8.404 8.505 -0.101 RESID 20 (L): N 126.961 126.961 126.417 0.544 RESID 20 (L): HA 4.573 4.573 4.855 -0.282 RESID 20 (L): C 174.463 174.463 174.466 -0.003 RESID 20 (L): CA 52.261 52.261 53.775 -1.514 RESID 20 (L): CB 42.543 42.543 45.809 -3.266 RESID 20 (L): H 9.108 9.108 8.517 0.591 RESID 21 (S): N 113.881 113.881 119.050 -5.169 RESID 21 (S): HA 5.229 5.229 4.772 0.457 RESID 21 (S): C 173.461 173.461 173.691 -0.230 RESID 21 (S): CA 55.146 55.146 57.160 -2.014 RESID 21 (S): CB 64.085 64.085 65.437 -1.352 RESID 21 (S): H 7.709 7.709 8.212 -0.503 RESID 22 (F): N 123.976 123.976 123.419 0.557 RESID 22 (F): HA 4.996 4.996 5.038 -0.042 RESID 22 (F): C 173.453 173.453 175.085 -1.632 RESID 22 (F): CA 54.169 54.169 54.092 0.077 RESID 22 (F): CB 40.912 40.912 38.761 2.151 RESID 22 (F): H 9.126 9.126 9.050 0.076 RESID 26 (P): C 174.963 174.963 175.931 -0.968 RESID 26 (P): CA 61.148 61.148 62.336 -1.188 RESID 26 (P): CB 30.808 30.808 31.691 -0.883 RESID 27 (S): N 110.428 110.428 118.355 -7.927 RESID 27 (S): HA 4.506 4.506 4.555 -0.049 RESID 27 (S): C 175.918 175.918 175.421 0.497 RESID 27 (S): CA 55.568 55.568 57.074 -1.506 RESID 27 (S): CB 63.920 63.920 65.747 -1.827 RESID 27 (S): H 7.741 7.741 7.913 -0.172 RESID 28 (I): N 121.549 121.549 123.944 -2.395 RESID 28 (I): HA 3.586 3.586 4.076 -0.490 RESID 28 (I): CA 63.659 63.659 62.563 1.096 RESID 28 (I): CB 34.788 34.788 37.513 -2.725 RESID 28 (I): H 9.182 9.182 8.664 0.518 RESID 29 (S): N 107.809 107.809 116.884 -9.075 RESID 29 (S): HA 4.436 4.436 4.166 0.270 RESID 29 (S): C 176.793 176.793 176.434 0.359 RESID 29 (S): CA 56.264 56.264 60.801 -4.537 RESID 29 (S): CB 63.105 63.105 62.795 0.310 RESID 29 (S): H 7.445 7.445 8.509 -1.064 RESID 30 (E): N 124.633 124.633 120.829 3.804 RESID 30 (E): HA 4.080 4.080 4.132 -0.052 RESID 30 (E): C 179.372 179.372 178.451 0.921 RESID 30 (E): CA 57.998 57.998 58.834 -0.836 RESID 30 (E): CB 28.931 28.931 29.643 -0.712 RESID 30 (E): H 7.890 7.890 7.717 0.173 RESID 31 (L): N 122.222 122.222 119.264 2.958 RESID 31 (L): HA 4.057 4.057 4.265 -0.208 RESID 31 (L): C 177.844 177.844 178.368 -0.524 RESID 31 (L): CA 57.285 57.285 58.343 -1.058 RESID 31 (L): CB 41.171 41.171 41.746 -0.575 RESID 31 (L): H 8.490 8.490 7.810 0.680 RESID 32 (T): N 115.628 115.628 112.355 3.273 RESID 32 (T): HA 3.620 3.620 4.005 -0.385 RESID 32 (T): C 175.673 175.673 176.533 -0.860 RESID 32 (T): CA 67.118 67.118 65.672 1.446 RESID 32 (T): CB 67.904 67.904 68.545 -0.641 RESID 32 (T): H 8.519 8.519 7.556 0.963 RESID 33 (R): N 121.040 121.040 121.843 -0.803 RESID 33 (R): HA 4.278 4.278 4.075 0.203 RESID 33 (R): C 179.408 179.408 177.937 1.471 RESID 33 (R): CA 58.612 58.612 58.755 -0.143 RESID 33 (R): CB 29.372 29.372 28.946 0.426 RESID 33 (R): H 8.052 8.052 7.713 0.339 RESID 34 (S): N 115.412 115.412 116.196 -0.784 RESID 34 (S): HA 4.255 4.255 4.141 0.114 RESID 34 (S): CA 61.152 61.152 61.059 0.093 RESID 34 (S): CB 62.359 62.359 62.927 -0.568 RESID 34 (S): H 8.112 8.112 7.550 0.562 RESID 35 (A): N 124.071 124.071 123.734 0.337 RESID 35 (A): HA 3.687 3.687 3.971 -0.284 RESID 35 (A): C 177.713 177.713 178.923 -1.210 RESID 35 (A): CA 54.325 54.325 54.848 -0.523 RESID 35 (A): CB 16.006 16.006 18.361 -2.355 RESID 35 (A): H 8.728 8.728 8.031 0.697 RESID 36 (E): N 116.036 116.036 116.860 -0.824 RESID 36 (E): HA 3.855 3.855 3.131 0.724 RESID 36 (E): C 180.382 180.382 178.779 1.603 RESID 36 (E): CA 59.651 59.651 58.795 0.856 RESID 36 (E): H 8.981 8.981 7.679 1.302 RESID 37 (T): N 118.853 118.853 110.997 7.856 RESID 37 (T): HA 3.943 3.943 3.942 0.001 RESID 37 (T): C 175.199 175.199 175.864 -0.665 RESID 37 (T): CA 66.141 66.141 64.492 1.649 RESID 37 (T): CB 67.965 67.965 68.684 -0.719 RESID 37 (T): H 8.317 8.317 7.313 1.004 RESID 38 (A): N 123.902 123.902 125.503 -1.601 RESID 38 (A): HA 3.959 3.959 3.725 0.234 RESID 38 (A): C 180.402 180.402 179.540 0.862 RESID 38 (A): CA 54.058 54.058 54.547 -0.489 RESID 38 (A): CB 16.346 16.346 18.028 -1.682 RESID 38 (A): H 7.567 7.567 7.212 0.355 RESID 39 (F): N 114.925 114.925 115.621 -0.696 RESID 39 (F): HA 4.416 4.416 4.232 0.184 RESID 39 (F): C 179.142 179.142 178.000 1.142 RESID 39 (F): CA 59.045 59.045 57.964 1.081 RESID 39 (F): CB 38.009 38.009 37.332 0.677 RESID 39 (F): H 8.508 8.508 7.412 1.096 RESID 40 (S): N 118.703 118.703 114.469 4.234 RESID 40 (S): HA 4.388 4.388 3.464 0.924 RESID 40 (S): C 176.669 176.669 176.236 0.433 RESID 40 (S): CA 62.659 62.659 61.154 1.505 RESID 40 (S): CB 61.809 61.809 61.863 -0.054 RESID 40 (S): H 8.736 8.736 7.519 1.217 RESID 41 (N): N 124.178 124.178 120.301 3.877 RESID 41 (N): HA 4.511 4.511 4.412 0.099 RESID 41 (N): C 177.569 177.569 177.328 0.241 RESID 41 (N): CA 54.704 54.704 56.057 -1.353 RESID 41 (N): CB 35.564 35.564 38.480 -2.916 RESID 41 (N): H 8.303 8.303 8.307 -0.004 RESID 42 (E): N 124.062 124.062 120.702 3.360 RESID 42 (E): HA 4.500 4.500 4.152 0.348 RESID 42 (E): CA 58.133 58.133 58.937 -0.804 RESID 42 (E): CB 28.179 28.179 29.745 -1.566 RESID 42 (E): H 8.026 8.026 7.627 0.399 RESID 43 (I): N 119.669 119.669 118.064 1.605 RESID 43 (I): HA 4.314 4.314 3.882 0.432 RESID 43 (I): C 177.564 177.564 177.776 -0.212 RESID 43 (I): CA 65.865 65.865 63.350 2.515 RESID 43 (I): CB 37.377 37.377 37.277 0.100 RESID 43 (I): H 8.592 8.592 8.078 0.514 RESID 44 (S): N 112.036 112.036 115.182 -3.146 RESID 44 (S): HA 4.144 4.144 4.148 -0.004 RESID 44 (S): C 176.824 176.824 176.154 0.670 RESID 44 (S): CA 60.378 60.378 60.721 -0.343 RESID 44 (S): CB 60.909 60.909 63.301 -2.393 RESID 44 (S): H 7.747 7.747 8.022 -0.275 RESID 45 (L): N 119.868 119.868 120.297 -0.429 RESID 45 (L): HA 4.217 4.217 4.131 0.086 RESID 45 (L): C 179.322 179.322 177.947 1.375 RESID 45 (L): CA 56.083 56.083 56.927 -0.844 RESID 45 (L): CB 41.754 41.754 42.007 -0.253 RESID 45 (L): H 7.751 7.751 7.411 0.340 RESID 46 (R): N 115.109 115.109 119.382 -4.273 RESID 46 (R): HA 4.428 4.428 4.288 0.140 RESID 46 (R): C 176.822 176.822 176.351 0.471 RESID 46 (R): CA 53.391 53.391 56.511 -3.120 RESID 46 (R): CB 30.594 30.594 30.203 0.391 RESID 46 (R): H 7.953 7.953 7.540 0.413 RESID 47 (R): N 122.194 122.194 120.988 1.206 RESID 47 (R): HA 3.902 3.902 4.628 -0.726 RESID 47 (R): C 173.997 173.997 175.024 -1.027 RESID 47 (R): CA 53.940 53.940 53.897 0.043 RESID 47 (R): CB 29.566 29.566 30.622 -1.056 RESID 47 (R): H 7.843 7.843 8.246 -0.403 RESID 48 (P): C 176.662 176.662 176.251 0.411 RESID 48 (P): CA 60.928 60.928 63.696 -2.768 RESID 48 (P): CB 30.997 30.997 32.483 -1.486 RESID 49 (D): N 118.162 118.162 114.003 4.159 RESID 49 (D): HA 4.230 4.230 4.637 -0.407 RESID 49 (D): C 176.693 176.693 174.823 1.870 RESID 49 (D): CA 55.636 55.636 53.517 2.119 RESID 49 (D): CB 39.963 39.963 41.767 -1.804 RESID 49 (D): H 8.392 8.392 7.616 0.776 RESID 50 (N): N 112.476 112.476 114.456 -1.980 RESID 50 (N): HA 4.541 4.541 4.575 -0.034 RESID 50 (N): C 174.429 174.429 173.668 0.761 RESID 50 (N): CA 51.990 51.990 53.957 -1.967 RESID 50 (N): CB 36.092 36.092 38.751 -2.659 RESID 50 (N): H 8.063 8.063 8.443 -0.380 RESID 51 (V): N 124.117 124.117 116.605 7.512 RESID 51 (V): HA 4.221 4.221 4.599 -0.378 RESID 51 (V): C 172.818 172.818 173.395 -0.577 RESID 51 (V): CA 58.169 58.169 59.523 -1.354 RESID 51 (V): CB 32.679 32.679 32.840 -0.161 RESID 51 (V): H 7.481 7.481 7.262 0.219 RESID 52 (P): HA 3.766 3.766 4.657 -0.891 RESID 52 (P): C 176.467 176.467 175.907 0.560 RESID 52 (P): CA 60.048 60.048 63.250 -3.202 RESID 52 (P): CB 29.084 29.084 32.187 -3.103 RESID 53 (S): N 116.636 116.636 118.847 -2.211 RESID 53 (S): HA 4.766 4.766 4.249 0.517 RESID 53 (S): C 173.891 173.891 174.584 -0.693 RESID 53 (S): CA 58.770 58.770 58.496 0.274 RESID 53 (S): CB 62.327 62.327 62.648 -0.320 RESID 53 (S): H 8.633 8.633 8.187 0.446 RESID 54 (H): N 120.570 120.570 118.079 2.491 RESID 54 (H): HA 4.838 4.838 4.130 0.708 RESID 54 (H): C 172.328 172.328 174.591 -2.263 RESID 54 (H): CA 54.734 54.734 58.298 -3.564 RESID 54 (H): CB 28.633 28.633 28.260 0.373 RESID 54 (H): H 7.535 7.535 8.262 -0.727 RESID 55 (K): N 118.551 118.551 120.839 -2.288 RESID 55 (K): HA 4.407 4.407 4.066 0.341 RESID 55 (K): C 174.168 174.168 175.397 -1.229 RESID 55 (K): CA 53.348 53.348 55.185 -1.837 RESID 55 (K): CB 33.649 33.649 33.586 0.063 RESID 55 (K): H 8.705 8.705 7.860 0.845 RESID 56 (F): N 124.637 124.637 120.090 4.547 RESID 56 (F): HA 4.616 4.616 4.815 -0.199 RESID 56 (F): C 174.223 174.223 174.981 -0.758 RESID 56 (F): CA 56.190 56.190 57.109 -0.919 RESID 56 (F): CB 36.387 36.387 39.989 -3.603 RESID 56 (F): H 8.945 8.945 8.232 0.713 RESID 57 (H): N 127.585 127.585 119.924 7.661 RESID 57 (H): HA 4.794 4.794 5.148 -0.354 RESID 57 (H): C 172.694 172.694 174.724 -2.030 RESID 57 (H): CA 53.483 53.483 54.341 -0.858 RESID 57 (H): CB 30.798 30.798 32.149 -1.351 RESID 57 (H): H 7.867 7.867 8.286 -0.419 RESID 58 (S): N 117.490 117.490 120.565 -3.075 RESID 58 (S): HA 4.780 4.780 4.734 0.046 RESID 58 (S): C 176.131 176.131 174.122 2.009 RESID 58 (S): CA 57.243 57.243 59.222 -1.979 RESID 58 (S): CB 63.583 63.583 64.062 -0.479 RESID 58 (S): H 9.345 9.345 8.779 0.566 RESID 59 (S): N 120.126 120.126 122.327 -2.201 RESID 59 (S): HA 4.590 4.590 4.727 -0.137 RESID 59 (S): C 174.912 174.912 175.001 -0.089 RESID 59 (S): CA 56.885 56.885 58.756 -1.871 RESID 59 (S): CB 63.075 63.075 63.581 -0.506 RESID 59 (S): H 9.370 9.370 8.975 0.395 RESID 60 (K): N 120.064 120.064 123.137 -3.073 RESID 60 (K): HA 4.555 4.555 4.711 -0.156 RESID 60 (K): C 173.472 173.472 174.832 -1.360 RESID 60 (K): CA 55.235 55.235 55.567 -0.332 RESID 60 (K): CB 33.127 33.127 32.892 0.235 RESID 60 (K): H 7.555 7.555 7.844 -0.289 RESID 61 (I): N 121.990 121.990 124.801 -2.811 RESID 61 (I): HA 5.296 5.296 5.074 0.222 RESID 61 (I): C 175.756 175.756 175.548 0.208 RESID 61 (I): CA 60.014 60.014 59.901 0.112 RESID 61 (I): CB 39.800 39.800 40.236 -0.436 RESID 61 (I): H 8.841 8.841 8.759 0.082 RESID 62 (K): N 124.817 124.817 122.709 2.108 RESID 62 (K): HA 5.598 5.598 5.067 0.531 RESID 62 (K): C 174.282 174.282 174.559 -0.277 RESID 62 (K): CA 53.515 53.515 54.628 -1.113 RESID 62 (K): CB 36.751 36.751 37.207 -0.456 RESID 62 (K): H 9.530 9.530 8.618 0.912 RESID 63 (M): N 121.957 121.957 122.745 -0.788 RESID 63 (M): HA 5.587 5.587 5.039 0.548 RESID 63 (M): C 174.111 174.111 174.096 0.015 RESID 63 (M): CA 52.843 52.843 54.672 -1.829 RESID 63 (M): CB 37.451 37.451 35.842 1.609 RESID 63 (M): H 10.034 10.034 9.164 0.870 RESID 64 (Y): N 129.415 129.415 128.177 1.238 RESID 64 (Y): HA 3.674 3.674 4.188 -0.514 RESID 64 (Y): C 173.302 173.302 172.818 0.484 RESID 64 (Y): CA 57.562 57.562 57.512 0.050 RESID 64 (Y): CB 35.197 35.197 39.847 -4.650 RESID 64 (Y): H 8.714 8.714 9.010 -0.296 RESID 65 (D): N 131.284 131.284 127.139 4.145 RESID 65 (D): HA 4.521 4.521 4.754 -0.233 RESID 65 (D): C 176.009 176.009 175.309 0.700 RESID 65 (D): CA 52.015 52.015 51.719 0.296 RESID 65 (D): CB 41.323 41.323 43.142 -1.819 RESID 65 (D): H 8.250 8.250 7.333 0.917 RESID 66 (E): N 125.474 125.474 123.856 1.618 RESID 66 (E): HA 3.740 3.740 3.970 -0.230 RESID 66 (E): C 177.495 177.495 176.678 0.817 RESID 66 (E): CA 57.272 57.272 58.014 -0.742 RESID 66 (E): CB 28.770 28.770 29.338 -0.568 RESID 66 (E): H 8.608 8.608 8.679 -0.071 RESID 67 (E): N 119.296 119.296 119.603 -0.307 RESID 67 (E): HA 4.121 4.121 4.199 -0.078 RESID 67 (E): C 178.509 178.509 177.828 0.681 RESID 67 (E): CA 57.122 57.122 58.272 -1.150 RESID 67 (E): CB 28.452 28.452 30.062 -1.610 RESID 67 (E): H 8.264 8.264 8.076 0.188 RESID 68 (L): N 117.038 117.038 114.816 2.222 RESID 68 (L): HA 4.174 4.174 4.576 -0.402 RESID 68 (L): C 176.938 176.938 177.240 -0.302 RESID 68 (L): CA 53.174 53.174 54.496 -1.322 RESID 68 (L): CB 41.976 41.976 42.727 -0.751 RESID 68 (L): H 7.775 7.775 7.513 0.262 RESID 69 (N): N 117.375 117.375 116.266 1.109 RESID 69 (N): HA 3.943 3.943 4.112 -0.169 RESID 69 (N): CA 53.100 53.100 54.362 -1.262 RESID 69 (N): CB 35.740 35.740 37.796 -2.056 RESID 69 (N): H 8.171 8.171 7.917 0.254 RESID 70 (K): N 113.681 113.681 117.122 -3.441 RESID 70 (K): HA 4.620 4.620 4.735 -0.115 RESID 70 (K): CA 53.634 53.634 54.547 -0.913 RESID 70 (K): CB 35.736 35.736 35.794 -0.058 RESID 70 (K): H 7.009 7.009 7.399 -0.390 RESID 71 (W): N 121.885 121.885 124.115 -2.230 RESID 71 (W): HA 5.139 5.139 4.857 0.282 RESID 71 (W): C 176.785 176.785 176.479 0.306 RESID 71 (W): CA 55.751 55.751 58.493 -2.742 RESID 71 (W): CB 28.924 28.924 30.040 -1.116 RESID 71 (W): H 8.783 8.783 8.661 0.122 RESID 72 (V): N 118.730 118.730 122.856 -4.126 RESID 72 (V): HA 4.903 4.903 4.680 0.223 RESID 72 (V): C 175.439 175.439 174.205 1.234 RESID 72 (V): CA 57.816 57.816 59.412 -1.596 RESID 72 (V): CB 34.216 34.216 35.985 -1.769 RESID 72 (V): H 9.692 9.692 8.990 0.702 RESID 73 (D): N 123.194 123.194 122.558 0.636 RESID 73 (D): HA 4.749 4.749 4.808 -0.059 RESID 73 (D): CA 55.429 55.429 53.991 1.438 RESID 73 (D): CB 39.838 39.838 42.517 -2.679 RESID 73 (D): H 8.848 8.848 8.418 0.430 RESID 74 (L): N 125.684 125.684 122.305 3.379 RESID 74 (L): HA 4.535 4.535 4.566 -0.031 RESID 74 (L): C 174.390 174.390 176.589 -2.199 RESID 74 (L): CA 53.685 53.685 55.135 -1.450 RESID 74 (L): CB 40.346 40.346 42.690 -2.344 RESID 74 (L): H 8.676 8.676 8.470 0.206 RESID 75 (I): N 125.355 125.355 122.311 3.044 RESID 75 (I): HA 4.511 4.511 4.595 -0.084 RESID 75 (I): C 175.804 175.804 174.516 1.288 RESID 75 (I): CA 60.045 60.045 59.262 0.783 RESID 75 (I): CB 39.599 39.599 40.800 -1.201 RESID 75 (I): H 9.536 9.536 8.349 1.187 RESID 76 (R): N 120.539 120.539 121.739 -1.200 RESID 76 (R): HA 4.757 4.757 4.643 0.114 RESID 76 (R): C 176.334 176.334 176.450 -0.116 RESID 76 (R): CA 54.003 54.003 55.606 -1.603 RESID 76 (R): CB 33.792 33.792 31.702 2.090 RESID 76 (R): H 8.727 8.727 8.516 0.211 RESID 77 (E): N 122.107 122.107 117.537 4.570 RESID 77 (E): HA 3.829 3.829 3.981 -0.152 RESID 77 (E): C 177.281 177.281 175.888 1.393 RESID 77 (E): CA 58.665 58.665 58.749 -0.084 RESID 77 (E): CB 27.456 27.456 28.948 -1.492 RESID 77 (E): H 9.306 9.306 8.918 0.388 RESID 78 (D): N 115.471 115.471 117.835 -2.364 RESID 78 (D): HA 4.787 4.787 4.768 0.019 RESID 78 (D): C 176.922 176.922 176.926 -0.004 RESID 78 (D): CA 53.900 53.900 53.881 0.019 RESID 78 (D): CB 38.605 38.605 40.951 -2.346 RESID 78 (D): H 8.116 8.116 7.614 0.502 RESID 79 (Q): N 116.954 116.954 118.034 -1.080 RESID 79 (Q): HA 4.107 4.107 4.139 -0.032 RESID 79 (Q): C 177.179 177.179 176.286 0.893 RESID 79 (Q): CA 56.684 56.684 57.581 -0.897 RESID 79 (Q): CB 32.030 32.030 28.477 3.553 RESID 79 (Q): H 7.589 7.589 8.300 -0.711 RESID 80 (L): N 114.931 114.931 112.237 2.694 RESID 80 (L): HA 4.279 4.279 4.542 -0.263 RESID 80 (L): C 176.537 176.537 176.929 -0.392 RESID 80 (L): CA 55.009 55.009 53.999 1.010 RESID 80 (L): CB 42.590 42.590 40.989 1.601 RESID 80 (L): H 7.525 7.525 7.579 -0.054 RESID 81 (T): N 111.532 111.532 118.496 -6.964 RESID 81 (T): HA 4.798 4.798 4.045 0.753 RESID 81 (T): C 173.632 173.632 174.363 -0.731 RESID 81 (T): CA 58.893 58.893 64.635 -5.742 RESID 81 (T): CB 71.124 71.124 68.680 2.444 RESID 81 (T): H 7.243 7.243 7.662 -0.419 RESID 82 (D): N 121.672 121.672 124.181 -2.509 RESID 82 (D): HA 3.659 3.659 4.116 -0.457 RESID 82 (D): C 177.139 177.139 176.048 1.091 RESID 82 (D): CA 55.090 55.090 56.260 -1.170 RESID 82 (D): CB 40.164 40.164 39.699 0.466 RESID 82 (D): H 8.434 8.434 8.663 -0.229 RESID 83 (Y): N 125.759 125.759 119.978 5.781 RESID 83 (Y): HA 3.536 3.536 4.607 -1.071 RESID 83 (Y): C 175.764 175.764 177.264 -1.500 RESID 83 (Y): CA 59.897 59.897 58.787 1.110 RESID 83 (Y): CB 37.491 37.491 38.964 -1.473 RESID 83 (Y): H 9.623 9.623 8.384 1.239 RESID 84 (C): N 116.406 116.406 120.896 -4.490 RESID 84 (C): HA 4.572 4.572 3.983 0.589 RESID 84 (C): C 170.458 170.458 173.216 -2.758 RESID 84 (C): CA 56.588 56.588 59.944 -3.356 RESID 84 (C): CB 27.649 27.649 27.093 0.556 RESID 84 (C): H 8.086 8.086 7.995 0.091 RESID 85 (Q): N 119.803 119.803 127.392 -7.589 RESID 85 (Q): HA 4.958 4.958 4.592 0.366 RESID 85 (Q): CA 53.660 53.660 55.079 -1.419 RESID 85 (Q): CB 28.920 28.920 30.698 -1.778 RESID 85 (Q): H 9.336 9.336 8.267 1.069 RESID 86 (L): N 126.206 126.206 128.851 -2.645 RESID 86 (L): HA 6.136 6.136 4.824 1.312 RESID 86 (L): CA 51.761 51.761 54.163 -2.401 RESID 86 (L): CB 43.592 43.592 45.361 -1.769 RESID 86 (L): H 9.550 9.550 8.397 1.153 RESID 87 (Y): N 124.878 124.878 126.214 -1.336 RESID 87 (Y): HA 5.193 5.193 4.892 0.301 RESID 87 (Y): C 173.274 173.274 173.492 -0.218 RESID 87 (Y): CA 56.408 56.408 56.725 -0.317 RESID 87 (Y): CB 41.175 41.175 42.500 -1.325 RESID 87 (Y): H 9.704 9.704 8.567 1.137 RESID 88 (V): N 128.251 128.251 125.452 2.799 RESID 88 (V): HA 4.738 4.738 4.335 0.403 RESID 88 (V): C 173.695 173.695 174.461 -0.766 RESID 88 (V): CA 60.442 60.442 61.399 -0.957 RESID 88 (V): CB 31.882 31.882 33.760 -1.878 RESID 88 (V): H 8.197 8.197 7.937 0.260 RESID 89 (F): N 125.336 125.336 128.128 -2.792 RESID 89 (F): HA 4.568 4.568 4.948 -0.380 RESID 89 (F): C 175.594 175.594 174.508 1.086 RESID 89 (F): CA 57.083 57.083 57.459 -0.376 RESID 89 (F): CB 40.211 40.211 40.848 -0.637 RESID 89 (F): H 8.857 8.857 9.071 -0.214 RESID 90 (Q): N 118.285 118.285 121.312 -3.027 RESID 90 (Q): HA 5.341 5.341 4.919 0.422 RESID 90 (Q): CA 53.230 53.230 53.216 0.014 RESID 90 (Q): CB 31.523 31.523 32.549 -1.026 RESID 90 (Q): H 8.521 8.521 8.146 0.375 RESID 91 (P): HA 4.140 4.140 4.267 -0.127 RESID 91 (P): CA 63.355 63.355 63.368 -0.013 RESID 91 (P): CB 30.623 30.623 30.651 -0.028 RESID 92 (P): C 175.790 175.790 176.143 -0.353 RESID 92 (P): CA 62.085 62.085 62.394 -0.309 RESID 93 (N): N 129.941 129.941 122.427 7.514 RESID 93 (N): HA 4.086 4.086 4.867 -0.781 RESID 93 (N): CA 52.760 52.760 53.717 -0.957 RESID 93 (N): H 7.895 7.895 8.619 -0.724 RESID 94 (E): N 116.822 116.822 123.637 -6.815 RESID 94 (E): HA 4.768 4.768 4.398 0.370 RESID 94 (E): C 176.472 176.472 175.424 1.048 RESID 94 (E): CA 56.442 56.442 55.736 0.706 RESID 94 (E): H 8.154 8.154 8.176 -0.022 RESID 95 (W): N 117.276 117.276 119.507 -2.231 RESID 95 (W): HA 4.710 4.710 4.496 0.214 RESID 95 (W): C 178.553 178.553 175.970 2.583 RESID 95 (W): CA 57.790 57.790 58.369 -0.579 RESID 95 (W): CB 29.392 29.392 27.433 1.959 RESID 95 (W): H 7.443 7.443 7.738 -0.295 RESID 96 (H): N 119.616 119.616 115.892 3.724 RESID 96 (H): HA 4.963 4.963 4.706 0.257 RESID 96 (H): C 175.287 175.287 175.229 0.058 RESID 96 (H): CA 53.688 53.688 56.146 -2.458 RESID 96 (H): CB 31.404 31.404 30.225 1.179 RESID 96 (H): H 8.578 8.578 8.177 0.401 RESID 97 (K): N 124.949 124.949 121.152 3.797 RESID 97 (K): HA 4.530 4.530 4.312 0.218 RESID 97 (K): C 175.296 175.296 175.533 -0.237 RESID 97 (K): CA 54.256 54.256 55.300 -1.044 RESID 97 (K): CB 33.260 33.260 33.353 -0.093 RESID 97 (K): H 8.663 8.663 7.250 1.413 RESID 98 (E): N 122.717 122.717 122.810 -0.093 RESID 98 (E): HA 4.773 4.773 4.430 0.343 RESID 98 (E): C 176.262 176.262 175.523 0.739 RESID 98 (E): CA 55.303 55.303 55.997 -0.694 RESID 98 (E): CB 29.037 29.037 30.517 -1.480 RESID 98 (E): H 8.612 8.612 8.471 0.141 RESID 99 (S): N 120.989 120.989 118.108 2.881 RESID 99 (S): HA 4.826 4.826 4.655 0.171 RESID 99 (S): CA 56.283 56.283 57.956 -1.673 RESID 99 (S): CB 66.005 66.005 65.574 0.431 RESID 99 (S): H 8.238 8.238 8.339 -0.101 RESID 100 (Q): N 123.467 123.467 121.752 1.715 RESID 100 (Q): HA 4.781 4.781 4.413 0.368 RESID 100 (Q): C 175.603 175.603 175.592 0.011 RESID 100 (Q): CA 54.576 54.576 56.018 -1.442 RESID 100 (Q): H 8.239 8.239 8.585 -0.346 RESID 101 (K): N 119.556 119.556 121.273 -1.717 RESID 101 (K): HA 4.780 4.780 4.303 0.477 RESID 101 (K): C 176.011 176.011 176.074 -0.063 RESID 101 (K): CA 56.113 56.113 56.205 -0.092 RESID 101 (K): CB 33.508 33.508 32.981 0.527 RESID 101 (K): H 7.339 7.339 7.981 -0.642 RESID 102 (E): N 120.280 120.280 120.699 -0.419 RESID 102 (E): HA 4.044 4.044 4.323 -0.279 RESID 102 (E): C 176.058 176.058 176.137 -0.079 RESID 102 (E): CA 55.167 55.167 56.306 -1.139 RESID 102 (E): CB 28.974 28.974 30.197 -1.223 RESID 102 (E): H 8.506 8.506 8.296 0.210 RESID 103 (I): N 124.001 124.001 124.113 -0.112 RESID 103 (I): HA 3.927 3.927 4.546 -0.619 RESID 103 (I): C 174.491 174.491 174.358 0.133 RESID 103 (I): CA 58.695 58.695 58.232 0.463 RESID 103 (I): CB 37.060 37.060 39.357 -2.297 RESID 103 (I): H 8.547 8.547 8.560 -0.013 RESID 105 (P): HA 4.368 4.368 4.291 0.077 RESID 105 (P): C 176.720 176.720 175.784 0.936 RESID 105 (P): CA 61.702 61.702 62.828 -1.126 RESID 105 (P): CB 30.859 30.859 32.253 -1.394 RESID 106 (A): N 125.340 125.340 126.891 -1.551 RESID 106 (A): HA 4.047 4.047 4.294 -0.247 RESID 106 (A): C 177.824 177.824 176.533 1.291 RESID 106 (A): CA 51.771 51.771 51.780 -0.009 RESID 106 (A): CB 17.804 17.804 19.971 -2.167 RESID 106 (A): H 8.529 8.529 7.888 0.641 RESID 107 (M): N 119.863 119.863 119.851 0.012 RESID 107 (M): HA 4.975 4.975 4.728 0.247 RESID 107 (M): C 175.822 175.822 176.327 -0.505 RESID 107 (M): CA 52.194 52.194 53.645 -1.450 RESID 107 (M): CB 35.703 35.703 35.065 0.638 RESID 107 (M): H 8.513 8.513 8.091 0.422 RESID 108 (K): N 123.688 123.688 122.838 0.850 RESID 108 (K): HA 4.658 4.658 4.427 0.231 RESID 108 (K): C 174.241 174.241 175.338 -1.097 RESID 108 (K): CA 54.057 54.057 55.203 -1.146 RESID 108 (K): CB 30.358 30.358 31.618 -1.260 RESID 108 (K): H 8.741 8.741 8.361 0.380 N HA C CA CB H RESID 3 (F): 3.211 -0.050 -0.653 -1.001 -0.830 1.012 RESID 4 (L): 8.689 1.050 1.271 -0.595 -0.367 0.220 RESID 5 (V): -0.163 -0.605 -1.115 -0.333 -0.468 0.166 RESID 6 (Q): 0.183 0.134 0.663 -0.377 -1.387 0.284 RESID 7 (V): 2.537 -0.178 -1.175 -0.372 -1.581 1.460 RESID 8 (A): 1.206 1.087 0.155 -2.484 -0.505 0.218 RESID 9 (A): -4.301 -1.178 0.790 -0.559 -2.041 0.022 RESID 10 (D): -0.155 -0.375 ----- -0.061 -1.144 0.029 RESID 11 (I): -5.156 -0.873 ----- 5.379 -4.920 0.884 RESID 12 (F): ----- ----- ----- -1.015 1.927 ----- RESID 13 (N): 9.146 ----- -0.028 0.535 -2.419 1.085 RESID 14 (N): -1.874 0.173 -0.256 -1.866 -1.207 -0.040 RESID 15 (K): -0.809 -0.154 0.140 -0.715 -2.820 -0.230 RESID 16 (V): 1.419 -0.318 -1.094 -0.704 -0.737 0.689 RESID 17 (N): -3.177 0.497 1.436 -2.341 -1.167 -0.807 RESID 18 (F): 4.087 1.325 0.277 -4.324 -2.231 1.058 RESID 19 (E): -1.436 0.046 -0.695 -1.739 -0.578 -0.101 RESID 20 (L): 0.544 -0.282 -0.003 -1.514 -3.266 0.591 RESID 21 (S): -5.169 0.457 -0.230 -2.014 -1.352 -0.503 RESID 22 (F): 0.557 -0.042 -1.632 0.077 2.151 0.076 RESID 26 (P): ----- ----- -0.968 -1.188 -0.883 ----- RESID 27 (S): -7.927 -0.049 0.497 -1.506 -1.827 -0.172 RESID 28 (I): -2.395 -0.490 ----- 1.096 -2.725 0.518 RESID 29 (S): -9.075 0.270 0.359 -4.537 0.310 -1.064 RESID 30 (E): 3.804 -0.052 0.921 -0.836 -0.712 0.173 RESID 31 (L): 2.958 -0.208 -0.524 -1.058 -0.575 0.680 RESID 32 (T): 3.273 -0.385 -0.860 1.446 -0.641 0.963 RESID 33 (R): -0.803 0.203 1.471 -0.143 0.426 0.339 RESID 34 (S): -0.784 0.114 ----- 0.093 -0.568 0.562 RESID 35 (A): 0.337 -0.284 -1.210 -0.523 -2.355 0.697 RESID 36 (E): -0.824 0.724 1.603 0.856 ----- 1.302 RESID 37 (T): 7.856 0.001 -0.665 1.649 -0.719 1.004 RESID 38 (A): -1.601 0.234 0.862 -0.489 -1.682 0.355 RESID 39 (F): -0.696 0.184 1.142 1.081 0.677 1.096 RESID 40 (S): 4.234 0.924 0.433 1.505 -0.054 1.217 RESID 41 (N): 3.877 0.099 0.241 -1.353 -2.916 -0.004 RESID 42 (E): 3.360 0.348 ----- -0.804 -1.566 0.399 RESID 43 (I): 1.605 0.432 -0.212 2.515 0.100 0.514 RESID 44 (S): -3.146 -0.004 0.670 -0.343 -2.393 -0.275 RESID 45 (L): -0.429 0.086 1.375 -0.844 -0.253 0.340 RESID 46 (R): -4.273 0.140 0.471 -3.120 0.391 0.413 RESID 47 (R): 1.206 -0.726 -1.027 0.043 -1.056 -0.403 RESID 48 (P): ----- ----- 0.411 -2.768 -1.486 ----- RESID 49 (D): 4.159 -0.407 1.870 2.119 -1.804 0.776 RESID 50 (N): -1.980 -0.034 0.761 -1.967 -2.659 -0.380 RESID 51 (V): 7.512 -0.378 -0.577 -1.354 -0.161 0.219 RESID 52 (P): ----- -0.891 0.560 -3.202 -3.103 ----- RESID 53 (S): -2.211 0.517 -0.693 0.274 -0.320 0.446 RESID 54 (H): 2.491 0.708 -2.263 -3.564 0.373 -0.727 RESID 55 (K): -2.288 0.341 -1.229 -1.837 0.063 0.845 RESID 56 (F): 4.547 -0.199 -0.758 -0.919 -3.603 0.713 RESID 57 (H): 7.661 -0.354 -2.030 -0.858 -1.351 -0.419 RESID 58 (S): -3.075 0.046 2.009 -1.979 -0.479 0.566 RESID 59 (S): -2.201 -0.137 -0.089 -1.871 -0.506 0.395 RESID 60 (K): -3.073 -0.156 -1.360 -0.332 0.235 -0.289 RESID 61 (I): -2.811 0.222 0.208 0.112 -0.436 0.082 RESID 62 (K): 2.108 0.531 -0.277 -1.113 -0.456 0.912 RESID 63 (M): -0.788 0.548 0.015 -1.829 1.609 0.870 RESID 64 (Y): 1.238 -0.514 0.484 0.050 -4.650 -0.296 RESID 65 (D): 4.145 -0.233 0.700 0.296 -1.819 0.917 RESID 66 (E): 1.618 -0.230 0.817 -0.742 -0.568 -0.071 RESID 67 (E): -0.307 -0.078 0.681 -1.150 -1.610 0.188 RESID 68 (L): 2.222 -0.402 -0.302 -1.322 -0.751 0.262 RESID 69 (N): 1.109 -0.169 ----- -1.262 -2.056 0.254 RESID 70 (K): -3.441 -0.115 ----- -0.913 -0.058 -0.390 RESID 71 (W): -2.230 0.282 0.306 -2.742 -1.116 0.122 RESID 72 (V): -4.126 0.223 1.234 -1.596 -1.769 0.702 RESID 73 (D): 0.636 -0.059 ----- 1.438 -2.679 0.430 RESID 74 (L): 3.379 -0.031 -2.199 -1.450 -2.344 0.206 RESID 75 (I): 3.044 -0.084 1.288 0.783 -1.201 1.187 RESID 76 (R): -1.200 0.114 -0.116 -1.603 2.090 0.211 RESID 77 (E): 4.570 -0.152 1.393 -0.084 -1.492 0.388 RESID 78 (D): -2.364 0.019 -0.004 0.019 -2.346 0.502 RESID 79 (Q): -1.080 -0.032 0.893 -0.897 3.553 -0.711 RESID 80 (L): 2.694 -0.263 -0.392 1.010 1.601 -0.054 RESID 81 (T): -6.964 0.753 -0.731 -5.742 2.444 -0.419 RESID 82 (D): -2.509 -0.457 1.091 -1.170 0.466 -0.229 RESID 83 (Y): 5.781 -1.071 -1.500 1.110 -1.473 1.239 RESID 84 (C): -4.490 0.589 -2.758 -3.356 0.556 0.091 RESID 85 (Q): -7.589 0.366 ----- -1.419 -1.778 1.069 RESID 86 (L): -2.645 1.312 ----- -2.401 -1.769 1.153 RESID 87 (Y): -1.336 0.301 -0.218 -0.317 -1.325 1.137 RESID 88 (V): 2.799 0.403 -0.766 -0.957 -1.878 0.260 RESID 89 (F): -2.792 -0.380 1.086 -0.376 -0.637 -0.214 RESID 90 (Q): -3.027 0.422 ----- 0.014 -1.026 0.375 RESID 91 (P): ----- -0.127 ----- -0.013 -0.028 ----- RESID 92 (P): ----- ----- -0.353 -0.309 ----- ----- RESID 93 (N): 7.514 -0.781 ----- -0.957 ----- -0.724 RESID 94 (E): -6.815 0.370 1.048 0.706 ----- -0.022 RESID 95 (W): -2.231 0.214 2.583 -0.579 1.959 -0.295 RESID 96 (H): 3.724 0.257 0.058 -2.458 1.179 0.401 RESID 97 (K): 3.797 0.218 -0.237 -1.044 -0.093 1.413 RESID 98 (E): -0.093 0.343 0.739 -0.694 -1.480 0.141 RESID 99 (S): 2.881 0.171 ----- -1.673 0.431 -0.101 RESID 100 (Q): 1.715 0.368 0.011 -1.442 ----- -0.346 RESID 101 (K): -1.717 0.477 -0.063 -0.092 0.527 -0.642 RESID 102 (E): -0.419 -0.279 -0.079 -1.139 -1.223 0.210 RESID 103 (I): -0.112 -0.619 0.133 0.463 -2.297 -0.013 RESID 105 (P): ----- 0.077 0.936 -1.126 -1.394 ----- RESID 106 (A): -1.551 -0.247 1.291 -0.009 -2.167 0.641 RESID 107 (M): 0.012 0.247 -0.505 -1.450 0.638 0.422 RESID 108 (K): 0.850 0.231 -1.097 -1.146 -1.260 0.380 DATA CS_STAT_INFO N RMS: 3.674 ppm Count: 96 Average Difference: -0.147 +/- 3.690 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 98 Average Difference: -0.042 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 88 Average Difference: -0.043 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.685 ppm Count: 103 Average Difference: 0.788 +/- 1.496 ppm DATA CS_STAT_INFO CB RMS: 1.705 ppm Count: 98 Average Difference: 0.899 +/- 1.457 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 96 Average Difference: -0.301 +/- 0.555 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 124.463 -0.615 RESID 2 (A): HA 4.407 4.407 4.422 -0.015 RESID 2 (A): C 175.678 175.678 176.383 -0.705 RESID 2 (A): CA 51.309 51.309 51.267 0.042 RESID 2 (A): CB 19.171 19.171 20.378 -1.207 RESID 2 (A): H 7.914 7.914 7.565 0.349 RESID 3 (F): N 124.636 124.636 121.143 3.493 RESID 3 (F): HA 4.605 4.605 4.880 -0.275 RESID 3 (F): C 173.742 173.742 174.402 -0.660 RESID 3 (F): CA 56.250 56.250 57.393 -1.143 RESID 3 (F): CB 39.930 39.930 40.831 -0.901 RESID 3 (F): H 9.060 9.060 8.180 0.880 RESID 4 (L): N 130.373 130.373 122.154 8.219 RESID 4 (L): HA 5.622 5.622 4.697 0.925 RESID 4 (L): C 176.580 176.580 175.030 1.550 RESID 4 (L): CA 52.724 52.724 53.059 -0.336 RESID 4 (L): CB 44.199 44.199 44.519 -0.320 RESID 4 (L): H 8.466 8.466 8.621 -0.155 RESID 5 (V): N 114.967 114.967 114.169 0.798 RESID 5 (V): HA 4.508 4.508 4.925 -0.417 RESID 5 (V): C 173.306 173.306 174.387 -1.081 RESID 5 (V): CA 59.186 59.186 59.177 0.009 RESID 5 (V): CB 35.148 35.148 35.155 -0.007 RESID 5 (V): H 8.750 8.750 8.620 0.130 RESID 6 (Q): N 122.337 122.337 122.295 0.042 RESID 6 (Q): HA 5.235 5.235 5.000 0.235 RESID 6 (Q): C 175.328 175.328 175.187 0.141 RESID 6 (Q): CA 53.721 53.721 54.356 -0.635 RESID 6 (Q): CB 31.301 31.301 32.247 -0.946 RESID 6 (Q): H 8.596 8.596 7.951 0.645 RESID 7 (V): N 119.805 119.805 117.503 2.302 RESID 7 (V): HA 4.719 4.719 4.890 -0.171 RESID 7 (V): C 172.224 172.224 173.905 -1.681 RESID 7 (V): CA 59.154 59.154 60.102 -0.948 RESID 7 (V): CB 33.347 33.347 34.546 -1.199 RESID 7 (V): H 9.634 9.634 8.161 1.473 RESID 8 (A): N 127.863 127.863 126.629 1.234 RESID 8 (A): HA 6.069 6.069 5.422 0.647 RESID 8 (A): C 174.920 174.920 175.299 -0.379 RESID 8 (A): CA 48.242 48.242 50.783 -2.541 RESID 8 (A): CB 22.037 22.037 22.970 -0.933 RESID 8 (A): H 8.323 8.323 8.185 0.138 RESID 9 (A): N 115.648 115.648 120.526 -4.878 RESID 9 (A): HA 3.724 3.724 5.140 -1.416 RESID 9 (A): C 175.484 175.484 174.898 0.586 RESID 9 (A): CA 50.127 50.127 51.100 -0.973 RESID 9 (A): CB 20.418 20.418 22.352 -1.934 RESID 9 (A): H 7.931 7.931 8.132 -0.201 RESID 10 (D): N 119.695 119.695 118.100 1.595 RESID 10 (D): HA 4.781 4.781 5.085 -0.304 RESID 10 (D): CA 53.559 53.559 52.703 0.856 RESID 10 (D): CB 42.983 42.983 42.307 0.676 RESID 10 (D): H 7.800 7.800 7.763 0.037 RESID 11 (I): N 119.990 119.990 122.641 -2.651 RESID 11 (I): HA 3.791 3.791 4.398 -0.607 RESID 11 (I): CA 65.694 65.694 60.647 5.047 RESID 11 (I): CB 36.145 36.145 41.530 -5.385 RESID 11 (I): H 8.601 8.601 7.742 0.859 RESID 12 (F): CA 60.254 60.254 58.915 1.339 RESID 12 (F): CB 40.503 40.503 38.474 2.029 RESID 13 (N): N 126.142 126.142 114.606 11.536 RESID 13 (N): C 173.971 173.971 173.514 0.457 RESID 13 (N): CA 53.742 53.742 54.616 -0.874 RESID 13 (N): CB 37.740 37.740 38.336 -0.595 RESID 13 (N): H 9.637 9.637 8.627 1.010 RESID 14 (N): N 117.599 117.599 116.307 1.292 RESID 14 (N): HA 5.086 5.086 5.001 0.085 RESID 14 (N): C 172.907 172.907 173.885 -0.978 RESID 14 (N): CA 51.447 51.447 52.593 -1.145 RESID 14 (N): CB 41.145 41.145 42.433 -1.288 RESID 14 (N): H 8.261 8.261 8.031 0.230 RESID 15 (K): N 123.014 123.014 124.627 -1.613 RESID 15 (K): HA 4.814 4.814 5.075 -0.261 RESID 15 (K): C 175.216 175.216 176.111 -0.895 RESID 15 (K): CA 54.230 54.230 55.430 -1.200 RESID 15 (K): CB 31.751 31.751 33.308 -1.557 RESID 15 (K): H 8.350 8.350 8.597 -0.247 RESID 16 (V): N 123.989 123.989 120.513 3.476 RESID 16 (V): HA 4.156 4.156 4.680 -0.524 RESID 16 (V): C 173.177 173.177 174.576 -1.399 RESID 16 (V): CA 59.373 59.373 60.257 -0.884 RESID 16 (V): CB 33.186 33.186 33.333 -0.147 RESID 16 (V): H 8.642 8.642 8.144 0.498 RESID 17 (N): N 119.870 119.870 123.947 -4.077 RESID 17 (N): HA 5.476 5.476 5.155 0.321 RESID 17 (N): C 174.527 174.527 174.074 0.453 RESID 17 (N): CA 50.363 50.363 53.097 -2.734 RESID 17 (N): CB 40.665 40.665 42.094 -1.429 RESID 17 (N): H 7.617 7.617 8.493 -0.876 RESID 18 (F): N 126.021 126.021 124.114 1.907 RESID 18 (F): HA 6.173 6.173 4.825 1.348 RESID 18 (F): C 174.816 174.816 174.590 0.226 RESID 18 (F): CA 52.231 52.231 56.858 -4.627 RESID 18 (F): CB 41.159 41.159 43.746 -2.587 RESID 18 (F): H 9.547 9.547 8.669 0.878 RESID 19 (E): N 121.898 121.898 123.342 -1.444 RESID 19 (E): HA 4.649 4.649 4.606 0.043 RESID 19 (E): C 174.617 174.617 175.308 -0.691 RESID 19 (E): CA 53.842 53.842 55.828 -1.986 RESID 19 (E): CB 30.919 30.919 31.291 -0.372 RESID 19 (E): H 8.404 8.404 8.606 -0.202 RESID 20 (L): N 126.961 126.961 126.566 0.395 RESID 20 (L): HA 4.573 4.573 4.940 -0.367 RESID 20 (L): C 174.463 174.463 174.525 -0.062 RESID 20 (L): CA 52.261 52.261 53.912 -1.651 RESID 20 (L): CB 42.543 42.543 45.990 -3.447 RESID 20 (L): H 9.108 9.108 8.416 0.692 RESID 21 (S): N 113.881 113.881 119.699 -5.818 RESID 21 (S): HA 5.229 5.229 4.768 0.461 RESID 21 (S): C 173.461 173.461 173.776 -0.315 RESID 21 (S): CA 55.146 55.146 57.211 -2.065 RESID 21 (S): CB 64.085 64.085 65.485 -1.400 RESID 21 (S): H 7.709 7.709 8.278 -0.569 RESID 22 (F): N 123.976 123.976 124.005 -0.029 RESID 22 (F): HA 4.996 4.996 5.043 -0.047 RESID 22 (F): C 173.453 173.453 175.150 -1.697 RESID 22 (F): CA 54.169 54.169 54.068 0.101 RESID 22 (F): CB 40.912 40.912 38.683 2.229 RESID 22 (F): H 9.126 9.126 9.069 0.057 RESID 26 (P): C 174.963 174.963 175.973 -1.010 RESID 26 (P): CA 61.148 61.148 62.237 -1.089 RESID 26 (P): CB 30.808 30.808 30.861 -0.053 RESID 27 (S): N 110.428 110.428 117.274 -6.846 RESID 27 (S): HA 4.506 4.506 4.635 -0.129 RESID 27 (S): C 175.918 175.918 174.457 1.461 RESID 27 (S): CA 55.568 55.568 56.499 -0.931 RESID 27 (S): CB 63.920 63.920 65.618 -1.698 RESID 27 (S): H 7.741 7.741 7.498 0.243 RESID 28 (I): N 121.549 121.549 122.146 -0.597 RESID 28 (I): HA 3.586 3.586 4.398 -0.812 RESID 28 (I): CA 63.659 63.659 62.691 0.968 RESID 28 (I): CB 34.788 34.788 37.939 -3.151 RESID 28 (I): H 9.182 9.182 8.521 0.661 RESID 29 (S): N 107.809 107.809 117.046 -9.237 RESID 29 (S): HA 4.436 4.436 4.236 0.200 RESID 29 (S): C 176.793 176.793 177.033 -0.240 RESID 29 (S): CA 56.264 56.264 60.915 -4.651 RESID 29 (S): CB 63.105 63.105 62.233 0.872 RESID 29 (S): H 7.445 7.445 8.539 -1.094 RESID 30 (E): N 124.633 124.633 121.108 3.525 RESID 30 (E): HA 4.080 4.080 4.130 -0.050 RESID 30 (E): C 179.372 179.372 178.593 0.779 RESID 30 (E): CA 57.998 57.998 59.057 -1.059 RESID 30 (E): CB 28.931 28.931 29.369 -0.438 RESID 30 (E): H 7.890 7.890 8.443 -0.553 RESID 31 (L): N 122.222 122.222 119.856 2.366 RESID 31 (L): HA 4.057 4.057 4.286 -0.229 RESID 31 (L): C 177.844 177.844 178.360 -0.516 RESID 31 (L): CA 57.285 57.285 58.512 -1.227 RESID 31 (L): CB 41.171 41.171 41.881 -0.710 RESID 31 (L): H 8.490 8.490 7.795 0.695 RESID 32 (T): N 115.628 115.628 112.180 3.448 RESID 32 (T): HA 3.620 3.620 4.075 -0.455 RESID 32 (T): C 175.673 175.673 176.603 -0.930 RESID 32 (T): CA 67.118 67.118 65.788 1.330 RESID 32 (T): CB 67.904 67.904 68.417 -0.513 RESID 32 (T): H 8.519 8.519 7.723 0.796 RESID 33 (R): N 121.040 121.040 120.586 0.454 RESID 33 (R): HA 4.278 4.278 3.994 0.284 RESID 33 (R): C 179.408 179.408 177.843 1.565 RESID 33 (R): CA 58.612 58.612 58.396 0.216 RESID 33 (R): CB 29.372 29.372 28.910 0.462 RESID 33 (R): H 8.052 8.052 7.597 0.455 RESID 34 (S): N 115.412 115.412 114.466 0.946 RESID 34 (S): HA 4.255 4.255 4.115 0.140 RESID 34 (S): CA 61.152 61.152 61.254 -0.102 RESID 34 (S): CB 62.359 62.359 63.161 -0.802 RESID 34 (S): H 8.112 8.112 7.490 0.622 RESID 35 (A): N 124.071 124.071 123.555 0.516 RESID 35 (A): HA 3.687 3.687 4.091 -0.404 RESID 35 (A): C 177.713 177.713 179.044 -1.331 RESID 35 (A): CA 54.325 54.325 54.906 -0.581 RESID 35 (A): CB 16.006 16.006 18.447 -2.441 RESID 35 (A): H 8.728 8.728 7.979 0.749 RESID 36 (E): N 116.036 116.036 116.670 -0.634 RESID 36 (E): HA 3.855 3.855 2.948 0.907 RESID 36 (E): C 180.382 180.382 178.857 1.525 RESID 36 (E): CA 59.651 59.651 58.866 0.785 RESID 36 (E): H 8.981 8.981 7.645 1.336 RESID 37 (T): N 118.853 118.853 112.080 6.773 RESID 37 (T): HA 3.943 3.943 4.075 -0.132 RESID 37 (T): C 175.199 175.199 175.825 -0.626 RESID 37 (T): CA 66.141 66.141 65.454 0.687 RESID 37 (T): CB 67.965 67.965 68.627 -0.662 RESID 37 (T): H 8.317 8.317 7.536 0.781 RESID 38 (A): N 123.902 123.902 125.052 -1.150 RESID 38 (A): HA 3.959 3.959 3.862 0.097 RESID 38 (A): C 180.402 180.402 179.941 0.461 RESID 38 (A): CA 54.058 54.058 54.771 -0.713 RESID 38 (A): CB 16.346 16.346 18.087 -1.741 RESID 38 (A): H 7.567 7.567 7.014 0.553 RESID 39 (F): N 114.925 114.925 115.888 -0.963 RESID 39 (F): HA 4.416 4.416 4.314 0.102 RESID 39 (F): C 179.142 179.142 178.145 0.997 RESID 39 (F): CA 59.045 59.045 57.979 1.066 RESID 39 (F): CB 38.009 38.009 37.374 0.635 RESID 39 (F): H 8.508 8.508 7.556 0.952 RESID 40 (S): N 118.703 118.703 115.962 2.741 RESID 40 (S): HA 4.388 4.388 4.094 0.294 RESID 40 (S): C 176.669 176.669 176.548 0.121 RESID 40 (S): CA 62.659 62.659 61.208 1.451 RESID 40 (S): CB 61.809 61.809 63.177 -1.368 RESID 40 (S): H 8.736 8.736 8.235 0.501 RESID 41 (N): N 124.178 124.178 120.262 3.916 RESID 41 (N): HA 4.511 4.511 4.491 0.020 RESID 41 (N): C 177.569 177.569 177.291 0.278 RESID 41 (N): CA 54.704 54.704 55.624 -0.920 RESID 41 (N): CB 35.564 35.564 38.090 -2.526 RESID 41 (N): H 8.303 8.303 8.183 0.120 RESID 42 (E): N 124.062 124.062 120.001 4.061 RESID 42 (E): HA 4.500 4.500 4.070 0.430 RESID 42 (E): CA 58.133 58.133 58.694 -0.561 RESID 42 (E): CB 28.179 28.179 29.497 -1.318 RESID 42 (E): H 8.026 8.026 7.599 0.427 RESID 43 (I): N 119.669 119.669 119.066 0.603 RESID 43 (I): HA 4.314 4.314 3.661 0.653 RESID 43 (I): C 177.564 177.564 178.405 -0.841 RESID 43 (I): CA 65.865 65.865 62.996 2.869 RESID 43 (I): CB 37.377 37.377 36.723 0.654 RESID 43 (I): H 8.592 8.592 7.995 0.597 RESID 44 (S): N 112.036 112.036 115.722 -3.686 RESID 44 (S): HA 4.144 4.144 3.824 0.320 RESID 44 (S): C 176.824 176.824 176.313 0.511 RESID 44 (S): CA 60.378 60.378 60.689 -0.311 RESID 44 (S): CB 60.909 60.909 62.940 -2.031 RESID 44 (S): H 7.747 7.747 8.179 -0.432 RESID 45 (L): N 119.868 119.868 121.325 -1.457 RESID 45 (L): HA 4.217 4.217 4.094 0.123 RESID 45 (L): C 179.322 179.322 176.828 2.494 RESID 45 (L): CA 56.083 56.083 56.707 -0.624 RESID 45 (L): CB 41.754 41.754 42.504 -0.750 RESID 45 (L): H 7.751 7.751 7.586 0.165 RESID 46 (R): N 115.109 115.109 114.860 0.249 RESID 46 (R): HA 4.428 4.428 4.390 0.038 RESID 46 (R): C 176.822 176.822 174.572 2.250 RESID 46 (R): CA 53.391 53.391 55.475 -2.084 RESID 46 (R): CB 30.594 30.594 30.652 -0.058 RESID 46 (R): H 7.953 7.953 7.347 0.606 RESID 47 (R): N 122.194 122.194 124.152 -1.958 RESID 47 (R): HA 3.902 3.902 4.671 -0.769 RESID 47 (R): C 173.997 173.997 175.384 -1.387 RESID 47 (R): CA 53.940 53.940 53.917 0.023 RESID 47 (R): CB 29.566 29.566 29.640 -0.074 RESID 47 (R): H 7.843 7.843 8.319 -0.476 RESID 48 (P): C 176.662 176.662 176.431 0.231 RESID 48 (P): CA 60.928 60.928 63.998 -3.070 RESID 48 (P): CB 30.997 30.997 32.153 -1.156 RESID 49 (D): N 118.162 118.162 116.175 1.987 RESID 49 (D): HA 4.230 4.230 4.592 -0.362 RESID 49 (D): C 176.693 176.693 174.990 1.703 RESID 49 (D): CA 55.636 55.636 53.691 1.945 RESID 49 (D): CB 39.963 39.963 41.768 -1.805 RESID 49 (D): H 8.392 8.392 7.801 0.591 RESID 50 (N): N 112.476 112.476 117.734 -5.258 RESID 50 (N): HA 4.541 4.541 4.543 -0.002 RESID 50 (N): C 174.429 174.429 173.829 0.600 RESID 50 (N): CA 51.990 51.990 54.227 -2.237 RESID 50 (N): CB 36.092 36.092 38.068 -1.976 RESID 50 (N): H 8.063 8.063 8.649 -0.586 RESID 51 (V): N 124.117 124.117 119.187 4.930 RESID 51 (V): HA 4.221 4.221 4.713 -0.492 RESID 51 (V): C 172.818 172.818 174.187 -1.369 RESID 51 (V): CA 58.169 58.169 60.064 -1.895 RESID 51 (V): CB 32.679 32.679 32.998 -0.319 RESID 51 (V): H 7.481 7.481 7.634 -0.153 RESID 52 (P): HA 3.766 3.766 4.648 -0.882 RESID 52 (P): C 176.467 176.467 175.720 0.747 RESID 52 (P): CA 60.048 60.048 62.307 -2.259 RESID 52 (P): CB 29.084 29.084 32.289 -3.205 RESID 53 (S): N 116.636 116.636 117.778 -1.142 RESID 53 (S): HA 4.766 4.766 4.260 0.506 RESID 53 (S): C 173.891 173.891 174.269 -0.378 RESID 53 (S): CA 58.770 58.770 59.138 -0.368 RESID 53 (S): CB 62.327 62.327 63.552 -1.225 RESID 53 (S): H 8.633 8.633 8.132 0.501 RESID 54 (H): N 120.570 120.570 116.585 3.985 RESID 54 (H): HA 4.838 4.838 4.273 0.565 RESID 54 (H): C 172.328 172.328 173.938 -1.610 RESID 54 (H): CA 54.734 54.734 56.780 -2.046 RESID 54 (H): CB 28.633 28.633 28.606 0.027 RESID 54 (H): H 7.535 7.535 8.238 -0.703 RESID 55 (K): N 118.551 118.551 123.745 -5.194 RESID 55 (K): HA 4.407 4.407 3.826 0.581 RESID 55 (K): C 174.168 174.168 173.822 0.346 RESID 55 (K): CA 53.348 53.348 54.723 -1.375 RESID 55 (K): CB 33.649 33.649 34.357 -0.708 RESID 55 (K): H 8.705 8.705 7.933 0.772 RESID 56 (F): N 124.637 124.637 119.491 5.146 RESID 56 (F): HA 4.616 4.616 4.912 -0.295 RESID 56 (F): C 174.223 174.223 174.907 -0.684 RESID 56 (F): CA 56.190 56.190 55.925 0.265 RESID 56 (F): CB 36.387 36.387 40.361 -3.974 RESID 56 (F): H 8.945 8.945 7.444 1.501 RESID 57 (H): N 127.585 127.585 119.802 7.783 RESID 57 (H): HA 4.794 4.794 4.878 -0.084 RESID 57 (H): C 172.694 172.694 173.706 -1.012 RESID 57 (H): CA 53.483 53.483 54.293 -0.810 RESID 57 (H): CB 30.798 30.798 30.162 0.636 RESID 57 (H): H 7.867 7.867 8.634 -0.767 RESID 58 (S): N 117.490 117.490 120.398 -2.908 RESID 58 (S): HA 4.780 4.780 4.894 -0.114 RESID 58 (S): C 176.131 176.131 174.208 1.923 RESID 58 (S): CA 57.243 57.243 57.964 -0.721 RESID 58 (S): CB 63.583 63.583 64.750 -1.167 RESID 58 (S): H 9.345 9.345 8.535 0.810 RESID 59 (S): N 120.126 120.126 122.313 -2.187 RESID 59 (S): HA 4.590 4.590 4.708 -0.118 RESID 59 (S): C 174.912 174.912 174.734 0.178 RESID 59 (S): CA 56.885 56.885 58.049 -1.164 RESID 59 (S): CB 63.075 63.075 64.180 -1.105 RESID 59 (S): H 9.370 9.370 9.006 0.364 RESID 60 (K): N 120.064 120.064 122.593 -2.529 RESID 60 (K): HA 4.555 4.555 4.673 -0.118 RESID 60 (K): C 173.472 173.472 174.414 -0.942 RESID 60 (K): CA 55.235 55.235 55.707 -0.472 RESID 60 (K): CB 33.127 33.127 34.699 -1.572 RESID 60 (K): H 7.555 7.555 7.607 -0.052 RESID 61 (I): N 121.990 121.990 124.530 -2.540 RESID 61 (I): HA 5.296 5.296 4.891 0.405 RESID 61 (I): C 175.756 175.756 175.470 0.286 RESID 61 (I): CA 60.014 60.014 60.102 -0.088 RESID 61 (I): CB 39.800 39.800 40.052 -0.252 RESID 61 (I): H 8.841 8.841 8.731 0.110 RESID 62 (K): N 124.817 124.817 123.565 1.252 RESID 62 (K): HA 5.598 5.598 5.040 0.558 RESID 62 (K): C 174.282 174.282 174.763 -0.481 RESID 62 (K): CA 53.515 53.515 54.459 -0.944 RESID 62 (K): CB 36.751 36.751 36.499 0.252 RESID 62 (K): H 9.530 9.530 8.642 0.888 RESID 63 (M): N 121.957 121.957 122.949 -0.992 RESID 63 (M): HA 5.587 5.587 5.047 0.540 RESID 63 (M): C 174.111 174.111 174.054 0.057 RESID 63 (M): CA 52.843 52.843 54.586 -1.743 RESID 63 (M): CB 37.451 37.451 36.017 1.435 RESID 63 (M): H 10.034 10.034 9.112 0.922 RESID 64 (Y): N 129.415 129.415 128.765 0.650 RESID 64 (Y): HA 3.674 3.674 4.336 -0.662 RESID 64 (Y): C 173.302 173.302 173.092 0.210 RESID 64 (Y): CA 57.562 57.562 57.176 0.386 RESID 64 (Y): CB 35.197 35.197 40.164 -4.967 RESID 64 (Y): H 8.714 8.714 8.761 -0.047 RESID 65 (D): N 131.284 131.284 127.034 4.250 RESID 65 (D): HA 4.521 4.521 4.776 -0.255 RESID 65 (D): C 176.009 176.009 175.098 0.911 RESID 65 (D): CA 52.015 52.015 52.886 -0.871 RESID 65 (D): CB 41.323 41.323 43.703 -2.380 RESID 65 (D): H 8.250 8.250 7.331 0.919 RESID 66 (E): N 125.474 125.474 121.626 3.848 RESID 66 (E): HA 3.740 3.740 3.932 -0.192 RESID 66 (E): C 177.495 177.495 176.574 0.921 RESID 66 (E): CA 57.272 57.272 58.270 -0.998 RESID 66 (E): CB 28.770 28.770 29.512 -0.742 RESID 66 (E): H 8.608 8.608 8.677 -0.069 RESID 67 (E): N 119.296 119.296 119.448 -0.152 RESID 67 (E): HA 4.121 4.121 4.111 0.010 RESID 67 (E): C 178.509 178.509 177.450 1.059 RESID 67 (E): CA 57.122 57.122 58.107 -0.985 RESID 67 (E): CB 28.452 28.452 29.568 -1.116 RESID 67 (E): H 8.264 8.264 8.326 -0.062 RESID 68 (L): N 117.038 117.038 113.891 3.147 RESID 68 (L): HA 4.174 4.174 4.616 -0.442 RESID 68 (L): C 176.938 176.938 176.833 0.105 RESID 68 (L): CA 53.174 53.174 54.286 -1.112 RESID 68 (L): CB 41.976 41.976 42.695 -0.719 RESID 68 (L): H 7.775 7.775 7.399 0.376 RESID 69 (N): N 117.375 117.375 116.147 1.228 RESID 69 (N): HA 3.943 3.943 4.148 -0.205 RESID 69 (N): CA 53.100 53.100 54.091 -0.991 RESID 69 (N): CB 35.740 35.740 37.828 -2.088 RESID 69 (N): H 8.171 8.171 7.750 0.421 RESID 70 (K): N 113.681 113.681 117.286 -3.605 RESID 70 (K): HA 4.620 4.620 4.734 -0.114 RESID 70 (K): CA 53.634 53.634 54.568 -0.934 RESID 70 (K): CB 35.736 35.736 35.914 -0.178 RESID 70 (K): H 7.009 7.009 7.350 -0.341 RESID 71 (W): N 121.885 121.885 124.195 -2.310 RESID 71 (W): HA 5.139 5.139 4.760 0.379 RESID 71 (W): C 176.785 176.785 176.411 0.374 RESID 71 (W): CA 55.751 55.751 58.560 -2.809 RESID 71 (W): CB 28.924 28.924 30.015 -1.091 RESID 71 (W): H 8.783 8.783 8.627 0.156 RESID 72 (V): N 118.730 118.730 123.515 -4.785 RESID 72 (V): HA 4.903 4.903 4.742 0.161 RESID 72 (V): C 175.439 175.439 174.325 1.114 RESID 72 (V): CA 57.816 57.816 59.225 -1.409 RESID 72 (V): CB 34.216 34.216 36.075 -1.859 RESID 72 (V): H 9.692 9.692 9.030 0.662 RESID 73 (D): N 123.194 123.194 123.475 -0.281 RESID 73 (D): HA 4.749 4.749 4.615 0.134 RESID 73 (D): CA 55.429 55.429 53.912 1.517 RESID 73 (D): CB 39.838 39.838 41.757 -1.919 RESID 73 (D): H 8.848 8.848 8.351 0.497 RESID 74 (L): N 125.684 125.684 120.368 5.316 RESID 74 (L): HA 4.535 4.535 4.542 -0.007 RESID 74 (L): C 174.390 174.390 176.585 -2.195 RESID 74 (L): CA 53.685 53.685 54.942 -1.257 RESID 74 (L): CB 40.346 40.346 42.758 -2.412 RESID 74 (L): H 8.676 8.676 8.434 0.242 RESID 75 (I): N 125.355 125.355 125.629 -0.274 RESID 75 (I): HA 4.511 4.511 4.306 0.205 RESID 75 (I): C 175.804 175.804 175.765 0.039 RESID 75 (I): CA 60.045 60.045 59.803 0.242 RESID 75 (I): CB 39.599 39.599 39.248 0.351 RESID 75 (I): H 9.536 9.536 8.353 1.183 RESID 76 (R): N 120.539 120.539 120.771 -0.232 RESID 76 (R): HA 4.757 4.757 4.620 0.137 RESID 76 (R): C 176.334 176.334 176.980 -0.646 RESID 76 (R): CA 54.003 54.003 54.770 -0.767 RESID 76 (R): CB 33.792 33.792 32.019 1.773 RESID 76 (R): H 8.727 8.727 8.429 0.298 RESID 77 (E): N 122.107 122.107 119.069 3.038 RESID 77 (E): HA 3.829 3.829 4.047 -0.218 RESID 77 (E): C 177.281 177.281 175.786 1.495 RESID 77 (E): CA 58.665 58.665 58.717 -0.052 RESID 77 (E): CB 27.456 27.456 29.091 -1.635 RESID 77 (E): H 9.306 9.306 8.930 0.376 RESID 78 (D): N 115.471 115.471 117.711 -2.240 RESID 78 (D): HA 4.787 4.787 4.707 0.080 RESID 78 (D): C 176.922 176.922 177.089 -0.167 RESID 78 (D): CA 53.900 53.900 53.944 -0.044 RESID 78 (D): CB 38.605 38.605 40.793 -2.188 RESID 78 (D): H 8.116 8.116 7.631 0.485 RESID 79 (Q): N 116.954 116.954 118.158 -1.204 RESID 79 (Q): HA 4.107 4.107 4.097 0.010 RESID 79 (Q): C 177.179 177.179 176.272 0.907 RESID 79 (Q): CA 56.684 56.684 57.905 -1.221 RESID 79 (Q): CB 32.030 32.030 28.085 3.945 RESID 79 (Q): H 7.589 7.589 8.466 -0.877 RESID 80 (L): N 114.931 114.931 112.063 2.868 RESID 80 (L): HA 4.279 4.279 4.624 -0.345 RESID 80 (L): C 176.537 176.537 176.941 -0.404 RESID 80 (L): CA 55.009 55.009 54.300 0.709 RESID 80 (L): CB 42.590 42.590 41.265 1.325 RESID 80 (L): H 7.525 7.525 7.510 0.015 RESID 81 (T): N 111.532 111.532 117.500 -5.968 RESID 81 (T): HA 4.798 4.798 3.946 0.852 RESID 81 (T): C 173.632 173.632 174.009 -0.377 RESID 81 (T): CA 58.893 58.893 64.877 -5.984 RESID 81 (T): CB 71.124 71.124 69.208 1.916 RESID 81 (T): H 7.243 7.243 7.330 -0.087 RESID 82 (D): N 121.672 121.672 126.132 -4.460 RESID 82 (D): HA 3.659 3.659 3.824 -0.165 RESID 82 (D): C 177.139 177.139 176.254 0.885 RESID 82 (D): CA 55.090 55.090 55.188 -0.097 RESID 82 (D): CB 40.164 40.164 40.331 -0.167 RESID 82 (D): H 8.434 8.434 8.506 -0.072 RESID 83 (Y): N 125.759 125.759 113.505 12.254 RESID 83 (Y): HA 3.536 3.536 4.150 -0.614 RESID 83 (Y): C 175.764 175.764 176.196 -0.432 RESID 83 (Y): CA 59.897 59.897 60.002 -0.105 RESID 83 (Y): CB 37.491 37.491 37.062 0.429 RESID 83 (Y): H 9.623 9.623 7.846 1.777 RESID 84 (C): N 116.406 116.406 119.815 -3.409 RESID 84 (C): HA 4.572 4.572 3.995 0.577 RESID 84 (C): C 170.458 170.458 173.565 -3.107 RESID 84 (C): CA 56.588 56.588 60.391 -3.803 RESID 84 (C): CB 27.649 27.649 28.165 -0.516 RESID 84 (C): H 8.086 8.086 8.193 -0.107 RESID 85 (Q): N 119.803 119.803 121.176 -1.373 RESID 85 (Q): HA 4.958 4.958 4.701 0.257 RESID 85 (Q): CA 53.660 53.660 54.834 -1.175 RESID 85 (Q): CB 28.920 28.920 31.575 -2.655 RESID 85 (Q): H 9.336 9.336 8.199 1.137 RESID 86 (L): N 126.206 126.206 123.292 2.914 RESID 86 (L): HA 6.136 6.136 4.925 1.211 RESID 86 (L): CA 51.761 51.761 54.043 -2.282 RESID 86 (L): CB 43.592 43.592 45.507 -1.915 RESID 86 (L): H 9.550 9.550 8.454 1.096 RESID 87 (Y): N 124.878 124.878 124.683 0.195 RESID 87 (Y): HA 5.193 5.193 5.100 0.093 RESID 87 (Y): C 173.274 173.274 173.278 -0.004 RESID 87 (Y): CA 56.408 56.408 56.452 -0.044 RESID 87 (Y): CB 41.175 41.175 42.398 -1.223 RESID 87 (Y): H 9.704 9.704 8.500 1.204 RESID 88 (V): N 128.251 128.251 125.198 3.053 RESID 88 (V): HA 4.738 4.738 4.357 0.381 RESID 88 (V): C 173.695 173.695 174.203 -0.508 RESID 88 (V): CA 60.442 60.442 60.842 -0.400 RESID 88 (V): CB 31.882 31.882 34.240 -2.358 RESID 88 (V): H 8.197 8.197 8.038 0.159 RESID 89 (F): N 125.336 125.336 126.140 -0.804 RESID 89 (F): HA 4.568 4.568 4.778 -0.210 RESID 89 (F): C 175.594 175.594 174.847 0.747 RESID 89 (F): CA 57.083 57.083 56.941 0.142 RESID 89 (F): CB 40.211 40.211 40.648 -0.438 RESID 89 (F): H 8.857 8.857 9.027 -0.170 RESID 90 (Q): N 118.285 118.285 121.580 -3.295 RESID 90 (Q): HA 5.341 5.341 4.812 0.529 RESID 90 (Q): CA 53.230 53.230 52.854 0.376 RESID 90 (Q): CB 31.523 31.523 33.097 -1.574 RESID 90 (Q): H 8.521 8.521 8.109 0.412 RESID 91 (P): HA 4.140 4.140 4.604 -0.464 RESID 91 (P): CA 63.355 63.355 61.899 1.456 RESID 91 (P): CB 30.623 30.623 30.975 -0.352 RESID 92 (P): C 175.790 175.790 175.896 -0.106 RESID 92 (P): CA 62.085 62.085 62.335 -0.250 RESID 93 (N): N 129.941 129.941 116.469 13.472 RESID 93 (N): HA 4.086 4.086 4.543 -0.457 RESID 93 (N): CA 52.760 52.760 53.232 -0.472 RESID 93 (N): H 7.895 7.895 8.297 -0.402 RESID 94 (E): N 116.822 116.822 119.470 -2.648 RESID 94 (E): HA 4.768 4.768 3.592 1.176 RESID 94 (E): C 176.472 176.472 176.640 -0.168 RESID 94 (E): CA 56.442 56.442 54.699 1.743 RESID 94 (E): H 8.154 8.154 7.641 0.513 RESID 95 (W): N 117.276 117.276 121.894 -4.618 RESID 95 (W): HA 4.710 4.710 4.486 0.224 RESID 95 (W): C 178.553 178.553 176.285 2.268 RESID 95 (W): CA 57.790 57.790 58.618 -0.828 RESID 95 (W): CB 29.392 29.392 29.607 -0.215 RESID 95 (W): H 7.443 7.443 7.378 0.065 RESID 96 (H): N 119.616 119.616 109.475 10.141 RESID 96 (H): HA 4.963 4.963 4.617 0.346 RESID 96 (H): C 175.287 175.287 173.370 1.917 RESID 96 (H): CA 53.688 53.688 55.293 -1.605 RESID 96 (H): CB 31.404 31.404 30.076 1.328 RESID 96 (H): H 8.578 8.578 7.724 0.854 RESID 97 (K): N 124.949 124.949 122.629 2.320 RESID 97 (K): HA 4.530 4.530 4.239 0.291 RESID 97 (K): C 175.296 175.296 176.370 -1.074 RESID 97 (K): CA 54.256 54.256 55.918 -1.662 RESID 97 (K): CB 33.260 33.260 31.884 1.376 RESID 97 (K): H 8.663 8.663 7.815 0.848 RESID 98 (E): N 122.717 122.717 123.785 -1.068 RESID 98 (E): HA 4.773 4.773 4.696 0.077 RESID 98 (E): C 176.262 176.262 176.180 0.082 RESID 98 (E): CA 55.303 55.303 55.563 -0.260 RESID 98 (E): CB 29.037 29.037 31.656 -2.619 RESID 98 (E): H 8.612 8.612 8.505 0.107 RESID 99 (S): N 120.989 120.989 117.018 3.971 RESID 99 (S): HA 4.826 4.826 4.612 0.214 RESID 99 (S): CA 56.283 56.283 57.630 -1.347 RESID 99 (S): CB 66.005 66.005 64.066 1.939 RESID 99 (S): H 8.238 8.238 8.608 -0.370 RESID 100 (Q): N 123.467 123.467 121.879 1.588 RESID 100 (Q): HA 4.781 4.781 4.336 0.445 RESID 100 (Q): C 175.603 175.603 175.767 -0.164 RESID 100 (Q): CA 54.576 54.576 55.969 -1.393 RESID 100 (Q): H 8.239 8.239 8.529 -0.290 RESID 101 (K): N 119.556 119.556 120.841 -1.285 RESID 101 (K): HA 4.780 4.780 4.052 0.728 RESID 101 (K): C 176.011 176.011 177.059 -1.048 RESID 101 (K): CA 56.113 56.113 57.618 -1.505 RESID 101 (K): CB 33.508 33.508 32.576 0.932 RESID 101 (K): H 7.339 7.339 8.362 -1.023 RESID 102 (E): N 120.280 120.280 119.946 0.334 RESID 102 (E): HA 4.044 4.044 4.239 -0.195 RESID 102 (E): C 176.058 176.058 175.750 0.308 RESID 102 (E): CA 55.167 55.167 56.965 -1.798 RESID 102 (E): CB 28.974 28.974 29.163 -0.189 RESID 102 (E): H 8.506 8.506 8.232 0.274 RESID 103 (I): N 124.001 124.001 124.681 -0.680 RESID 103 (I): HA 3.927 3.927 4.524 -0.597 RESID 103 (I): C 174.491 174.491 173.633 0.858 RESID 103 (I): CA 58.695 58.695 58.327 0.368 RESID 103 (I): CB 37.060 37.060 39.640 -2.580 RESID 103 (I): H 8.547 8.547 7.975 0.572 RESID 105 (P): HA 4.368 4.368 4.615 -0.247 RESID 105 (P): C 176.720 176.720 175.336 1.384 RESID 105 (P): CA 61.702 61.702 62.766 -1.064 RESID 105 (P): CB 30.859 30.859 32.710 -1.851 RESID 106 (A): N 125.340 125.340 125.706 -0.366 RESID 106 (A): HA 4.047 4.047 4.274 -0.227 RESID 106 (A): C 177.824 177.824 177.061 0.763 RESID 106 (A): CA 51.771 51.771 51.280 0.491 RESID 106 (A): CB 17.804 17.804 19.887 -2.083 RESID 106 (A): H 8.529 8.529 8.002 0.527 RESID 107 (M): N 119.863 119.863 120.365 -0.502 RESID 107 (M): HA 4.975 4.975 4.646 0.329 RESID 107 (M): C 175.822 175.822 175.848 -0.026 RESID 107 (M): CA 52.194 52.194 54.460 -2.266 RESID 107 (M): CB 35.703 35.703 36.935 -1.232 RESID 107 (M): H 8.513 8.513 8.293 0.220 RESID 108 (K): N 123.688 123.688 124.155 -0.467 RESID 108 (K): HA 4.658 4.658 4.441 0.217 RESID 108 (K): C 174.241 174.241 175.393 -1.152 RESID 108 (K): CA 54.057 54.057 54.859 -0.802 RESID 108 (K): CB 30.358 30.358 31.551 -1.193 RESID 108 (K): H 8.741 8.741 8.419 0.322 N HA C CA CB H RESID 3 (F): 3.493 -0.275 -0.660 -1.143 -0.901 0.880 RESID 4 (L): 8.219 0.925 1.550 -0.336 -0.320 -0.155 RESID 5 (V): 0.798 -0.417 -1.081 0.009 -0.007 0.130 RESID 6 (Q): 0.042 0.235 0.141 -0.635 -0.946 0.645 RESID 7 (V): 2.302 -0.171 -1.681 -0.948 -1.199 1.473 RESID 8 (A): 1.234 0.647 -0.379 -2.541 -0.933 0.138 RESID 9 (A): -4.878 -1.416 0.586 -0.973 -1.934 -0.201 RESID 10 (D): 1.595 -0.304 ----- 0.856 0.676 0.037 RESID 11 (I): -2.651 -0.607 ----- 5.047 -5.385 0.859 RESID 12 (F): ----- ----- ----- 1.339 2.029 ----- RESID 13 (N): 11.536 ----- 0.457 -0.874 -0.595 1.010 RESID 14 (N): 1.292 0.085 -0.978 -1.145 -1.288 0.230 RESID 15 (K): -1.613 -0.261 -0.895 -1.200 -1.557 -0.247 RESID 16 (V): 3.476 -0.524 -1.399 -0.884 -0.147 0.498 RESID 17 (N): -4.077 0.321 0.453 -2.734 -1.429 -0.876 RESID 18 (F): 1.907 1.348 0.226 -4.627 -2.587 0.878 RESID 19 (E): -1.444 0.043 -0.691 -1.986 -0.372 -0.202 RESID 20 (L): 0.395 -0.367 -0.062 -1.651 -3.447 0.692 RESID 21 (S): -5.818 0.461 -0.315 -2.065 -1.400 -0.569 RESID 22 (F): -0.029 -0.047 -1.697 0.101 2.229 0.057 RESID 26 (P): ----- ----- -1.010 -1.089 -0.053 ----- RESID 27 (S): -6.846 -0.129 1.461 -0.931 -1.698 0.243 RESID 28 (I): -0.597 -0.812 ----- 0.968 -3.151 0.661 RESID 29 (S): -9.237 0.200 -0.240 -4.651 0.872 -1.094 RESID 30 (E): 3.525 -0.050 0.779 -1.059 -0.438 -0.553 RESID 31 (L): 2.366 -0.229 -0.516 -1.227 -0.710 0.695 RESID 32 (T): 3.448 -0.455 -0.930 1.330 -0.513 0.796 RESID 33 (R): 0.454 0.284 1.565 0.216 0.462 0.455 RESID 34 (S): 0.946 0.140 ----- -0.102 -0.802 0.622 RESID 35 (A): 0.516 -0.404 -1.331 -0.581 -2.441 0.749 RESID 36 (E): -0.634 0.907 1.525 0.785 ----- 1.336 RESID 37 (T): 6.773 -0.132 -0.626 0.687 -0.662 0.781 RESID 38 (A): -1.150 0.097 0.461 -0.713 -1.741 0.553 RESID 39 (F): -0.963 0.102 0.997 1.066 0.635 0.952 RESID 40 (S): 2.741 0.294 0.121 1.451 -1.368 0.501 RESID 41 (N): 3.916 0.020 0.278 -0.920 -2.526 0.120 RESID 42 (E): 4.061 0.430 ----- -0.561 -1.318 0.427 RESID 43 (I): 0.603 0.653 -0.841 2.869 0.654 0.597 RESID 44 (S): -3.686 0.320 0.511 -0.311 -2.031 -0.432 RESID 45 (L): -1.457 0.123 2.494 -0.624 -0.750 0.165 RESID 46 (R): 0.249 0.038 2.250 -2.084 -0.058 0.606 RESID 47 (R): -1.958 -0.769 -1.387 0.023 -0.074 -0.476 RESID 48 (P): ----- ----- 0.231 -3.070 -1.156 ----- RESID 49 (D): 1.987 -0.362 1.703 1.945 -1.805 0.591 RESID 50 (N): -5.258 -0.002 0.600 -2.237 -1.976 -0.586 RESID 51 (V): 4.930 -0.492 -1.369 -1.895 -0.319 -0.153 RESID 52 (P): ----- -0.882 0.747 -2.259 -3.205 ----- RESID 53 (S): -1.142 0.506 -0.378 -0.368 -1.225 0.501 RESID 54 (H): 3.985 0.565 -1.610 -2.046 0.027 -0.703 RESID 55 (K): -5.194 0.581 0.346 -1.375 -0.708 0.772 RESID 56 (F): 5.146 -0.295 -0.684 0.265 -3.974 1.501 RESID 57 (H): 7.783 -0.084 -1.012 -0.810 0.636 -0.767 RESID 58 (S): -2.908 -0.114 1.923 -0.721 -1.167 0.810 RESID 59 (S): -2.187 -0.118 0.178 -1.164 -1.105 0.364 RESID 60 (K): -2.529 -0.118 -0.942 -0.472 -1.572 -0.052 RESID 61 (I): -2.540 0.405 0.286 -0.088 -0.252 0.110 RESID 62 (K): 1.252 0.558 -0.481 -0.944 0.252 0.888 RESID 63 (M): -0.992 0.540 0.057 -1.743 1.435 0.922 RESID 64 (Y): 0.650 -0.662 0.210 0.386 -4.967 -0.047 RESID 65 (D): 4.250 -0.255 0.911 -0.871 -2.380 0.919 RESID 66 (E): 3.848 -0.192 0.921 -0.998 -0.742 -0.069 RESID 67 (E): -0.152 0.010 1.059 -0.985 -1.116 -0.062 RESID 68 (L): 3.147 -0.442 0.105 -1.112 -0.719 0.376 RESID 69 (N): 1.228 -0.205 ----- -0.991 -2.088 0.421 RESID 70 (K): -3.605 -0.114 ----- -0.934 -0.178 -0.341 RESID 71 (W): -2.310 0.379 0.374 -2.809 -1.091 0.156 RESID 72 (V): -4.785 0.161 1.114 -1.409 -1.859 0.662 RESID 73 (D): -0.281 0.134 ----- 1.517 -1.919 0.497 RESID 74 (L): 5.316 -0.007 -2.195 -1.257 -2.412 0.242 RESID 75 (I): -0.274 0.205 0.039 0.242 0.351 1.183 RESID 76 (R): -0.232 0.137 -0.646 -0.767 1.773 0.298 RESID 77 (E): 3.038 -0.218 1.495 -0.052 -1.635 0.376 RESID 78 (D): -2.240 0.080 -0.167 -0.044 -2.188 0.485 RESID 79 (Q): -1.204 0.010 0.907 -1.221 3.945 -0.877 RESID 80 (L): 2.868 -0.345 -0.404 0.709 1.325 0.015 RESID 81 (T): -5.968 0.852 -0.377 -5.984 1.916 -0.087 RESID 82 (D): -4.460 -0.165 0.885 -0.097 -0.167 -0.072 RESID 83 (Y): 12.254 -0.614 -0.432 -0.105 0.429 1.777 RESID 84 (C): -3.409 0.577 -3.107 -3.803 -0.516 -0.107 RESID 85 (Q): -1.373 0.257 ----- -1.175 -2.655 1.137 RESID 86 (L): 2.914 1.211 ----- -2.282 -1.915 1.096 RESID 87 (Y): 0.195 0.093 -0.004 -0.044 -1.223 1.204 RESID 88 (V): 3.053 0.381 -0.508 -0.400 -2.358 0.159 RESID 89 (F): -0.804 -0.210 0.747 0.142 -0.438 -0.170 RESID 90 (Q): -3.295 0.529 ----- 0.376 -1.574 0.412 RESID 91 (P): ----- -0.464 ----- 1.456 -0.352 ----- RESID 92 (P): ----- ----- -0.106 -0.250 ----- ----- RESID 93 (N): 13.472 -0.457 ----- -0.472 ----- -0.402 RESID 94 (E): -2.648 1.176 -0.168 1.743 ----- 0.513 RESID 95 (W): -4.618 0.224 2.268 -0.828 -0.215 0.065 RESID 96 (H): 10.141 0.346 1.917 -1.605 1.328 0.854 RESID 97 (K): 2.320 0.291 -1.074 -1.662 1.376 0.848 RESID 98 (E): -1.068 0.077 0.082 -0.260 -2.619 0.107 RESID 99 (S): 3.971 0.214 ----- -1.347 1.939 -0.370 RESID 100 (Q): 1.588 0.445 -0.164 -1.393 ----- -0.290 RESID 101 (K): -1.285 0.728 -1.048 -1.505 0.932 -1.023 RESID 102 (E): 0.334 -0.195 0.308 -1.798 -0.189 0.274 RESID 103 (I): -0.680 -0.597 0.858 0.368 -2.580 0.572 RESID 105 (P): ----- -0.247 1.384 -1.064 -1.851 ----- RESID 106 (A): -0.366 -0.227 0.763 0.491 -2.083 0.527 RESID 107 (M): -0.502 0.329 -0.026 -2.266 -1.232 0.220 RESID 108 (K): -0.467 0.217 -1.152 -0.802 -1.193 0.322 DATA CS_STAT_INFO N RMS: 4.007 ppm Count: 96 Average Difference: -0.512 +/- 3.995 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 98 Average Difference: -0.045 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 88 Average Difference: -0.032 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.644 ppm Count: 103 Average Difference: 0.718 +/- 1.486 ppm DATA CS_STAT_INFO CB RMS: 1.739 ppm Count: 98 Average Difference: 0.874 +/- 1.510 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 96 Average Difference: -0.305 +/- 0.580 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 123.613 0.235 RESID 2 (A): HA 4.407 4.407 4.492 -0.085 RESID 2 (A): C 175.678 175.678 176.172 -0.494 RESID 2 (A): CA 51.309 51.309 51.170 0.139 RESID 2 (A): CB 19.171 19.171 20.398 -1.227 RESID 2 (A): H 7.914 7.914 8.139 -0.225 RESID 3 (F): N 124.636 124.636 120.870 3.766 RESID 3 (F): HA 4.605 4.605 4.872 -0.267 RESID 3 (F): C 173.742 173.742 174.537 -0.795 RESID 3 (F): CA 56.250 56.250 57.551 -1.302 RESID 3 (F): CB 39.930 39.930 40.914 -0.984 RESID 3 (F): H 9.060 9.060 8.212 0.848 RESID 4 (L): N 130.373 130.373 121.767 8.606 RESID 4 (L): HA 5.622 5.622 4.688 0.934 RESID 4 (L): C 176.580 176.580 175.157 1.423 RESID 4 (L): CA 52.724 52.724 52.817 -0.093 RESID 4 (L): CB 44.199 44.199 44.624 -0.425 RESID 4 (L): H 8.466 8.466 8.612 -0.146 RESID 5 (V): N 114.967 114.967 114.759 0.208 RESID 5 (V): HA 4.508 4.508 4.867 -0.359 RESID 5 (V): C 173.306 173.306 174.385 -1.079 RESID 5 (V): CA 59.186 59.186 59.612 -0.426 RESID 5 (V): CB 35.148 35.148 35.480 -0.332 RESID 5 (V): H 8.750 8.750 8.710 0.040 RESID 6 (Q): N 122.337 122.337 122.190 0.147 RESID 6 (Q): HA 5.235 5.235 5.017 0.218 RESID 6 (Q): C 175.328 175.328 174.898 0.430 RESID 6 (Q): CA 53.721 53.721 54.232 -0.511 RESID 6 (Q): CB 31.301 31.301 32.469 -1.168 RESID 6 (Q): H 8.596 8.596 7.979 0.617 RESID 7 (V): N 119.805 119.805 117.035 2.770 RESID 7 (V): HA 4.719 4.719 4.885 -0.166 RESID 7 (V): C 172.224 172.224 173.913 -1.689 RESID 7 (V): CA 59.154 59.154 60.275 -1.121 RESID 7 (V): CB 33.347 33.347 34.800 -1.453 RESID 7 (V): H 9.634 9.634 8.111 1.523 RESID 8 (A): N 127.863 127.863 126.465 1.398 RESID 8 (A): HA 6.069 6.069 5.065 1.004 RESID 8 (A): C 174.920 174.920 175.125 -0.205 RESID 8 (A): CA 48.242 48.242 50.910 -2.667 RESID 8 (A): CB 22.037 22.037 22.763 -0.726 RESID 8 (A): H 8.323 8.323 8.138 0.185 RESID 9 (A): N 115.648 115.648 120.736 -5.088 RESID 9 (A): HA 3.724 3.724 5.417 -1.693 RESID 9 (A): C 175.484 175.484 175.174 0.310 RESID 9 (A): CA 50.127 50.127 50.507 -0.380 RESID 9 (A): CB 20.418 20.418 22.461 -2.043 RESID 9 (A): H 7.931 7.931 8.231 -0.300 RESID 10 (D): N 119.695 119.695 118.554 1.141 RESID 10 (D): HA 4.781 4.781 4.966 -0.185 RESID 10 (D): CA 53.559 53.559 53.063 0.496 RESID 10 (D): CB 42.983 42.983 42.820 0.163 RESID 10 (D): H 7.800 7.800 7.631 0.169 RESID 11 (I): N 119.990 119.990 119.325 0.665 RESID 11 (I): HA 3.791 3.791 3.775 0.016 RESID 11 (I): CA 65.694 65.694 61.446 4.248 RESID 11 (I): CB 36.145 36.145 37.025 -0.880 RESID 11 (I): H 8.601 8.601 8.447 0.154 RESID 12 (F): CA 60.254 60.254 59.525 0.729 RESID 12 (F): CB 40.503 40.503 38.590 1.913 RESID 13 (N): N 126.142 126.142 112.256 13.886 RESID 13 (N): C 173.971 173.971 173.900 0.071 RESID 13 (N): CA 53.742 53.742 55.246 -1.504 RESID 13 (N): CB 37.740 37.740 37.769 -0.029 RESID 13 (N): H 9.637 9.637 8.648 0.989 RESID 14 (N): N 117.599 117.599 118.730 -1.131 RESID 14 (N): HA 5.086 5.086 4.822 0.264 RESID 14 (N): C 172.907 172.907 173.582 -0.675 RESID 14 (N): CA 51.447 51.447 52.251 -0.804 RESID 14 (N): CB 41.145 41.145 41.123 0.022 RESID 14 (N): H 8.261 8.261 7.975 0.286 RESID 15 (K): N 123.014 123.014 121.381 1.633 RESID 15 (K): HA 4.814 4.814 4.531 0.283 RESID 15 (K): C 175.216 175.216 175.656 -0.440 RESID 15 (K): CA 54.230 54.230 55.689 -1.459 RESID 15 (K): CB 31.751 31.751 32.732 -0.981 RESID 15 (K): H 8.350 8.350 8.489 -0.139 RESID 16 (V): N 123.989 123.989 119.965 4.024 RESID 16 (V): HA 4.156 4.156 4.334 -0.178 RESID 16 (V): C 173.177 173.177 174.549 -1.372 RESID 16 (V): CA 59.373 59.373 60.708 -1.335 RESID 16 (V): CB 33.186 33.186 34.271 -1.085 RESID 16 (V): H 8.642 8.642 7.970 0.672 RESID 17 (N): N 119.870 119.870 122.031 -2.161 RESID 17 (N): HA 5.476 5.476 5.036 0.440 RESID 17 (N): C 174.527 174.527 173.432 1.095 RESID 17 (N): CA 50.363 50.363 52.853 -2.490 RESID 17 (N): CB 40.665 40.665 41.293 -0.628 RESID 17 (N): H 7.617 7.617 8.760 -1.143 RESID 18 (F): N 126.021 126.021 122.872 3.149 RESID 18 (F): HA 6.173 6.173 4.850 1.323 RESID 18 (F): C 174.816 174.816 174.244 0.572 RESID 18 (F): CA 52.231 52.231 57.035 -4.804 RESID 18 (F): CB 41.159 41.159 43.955 -2.796 RESID 18 (F): H 9.547 9.547 8.312 1.235 RESID 19 (E): N 121.898 121.898 124.163 -2.265 RESID 19 (E): HA 4.649 4.649 4.570 0.079 RESID 19 (E): C 174.617 174.617 174.823 -0.206 RESID 19 (E): CA 53.842 53.842 55.574 -1.732 RESID 19 (E): CB 30.919 30.919 32.180 -1.261 RESID 19 (E): H 8.404 8.404 8.534 -0.130 RESID 20 (L): N 126.961 126.961 129.027 -2.066 RESID 20 (L): HA 4.573 4.573 4.944 -0.371 RESID 20 (L): C 174.463 174.463 174.415 0.048 RESID 20 (L): CA 52.261 52.261 53.966 -1.705 RESID 20 (L): CB 42.543 42.543 46.178 -3.635 RESID 20 (L): H 9.108 9.108 8.645 0.464 RESID 21 (S): N 113.881 113.881 119.774 -5.893 RESID 21 (S): HA 5.229 5.229 4.717 0.512 RESID 21 (S): C 173.461 173.461 174.023 -0.562 RESID 21 (S): CA 55.146 55.146 57.187 -2.041 RESID 21 (S): CB 64.085 64.085 65.286 -1.201 RESID 21 (S): H 7.709 7.709 8.258 -0.549 RESID 22 (F): N 123.976 123.976 124.214 -0.238 RESID 22 (F): HA 4.996 4.996 4.936 0.060 RESID 22 (F): C 173.453 173.453 175.222 -1.769 RESID 22 (F): CA 54.169 54.169 54.203 -0.034 RESID 22 (F): CB 40.912 40.912 38.797 2.115 RESID 22 (F): H 9.126 9.126 9.128 -0.002 RESID 26 (P): C 174.963 174.963 176.572 -1.609 RESID 26 (P): CA 61.148 61.148 62.208 -1.060 RESID 26 (P): CB 30.808 30.808 32.033 -1.225 RESID 27 (S): N 110.428 110.428 119.063 -8.635 RESID 27 (S): HA 4.506 4.506 4.638 -0.132 RESID 27 (S): C 175.918 175.918 174.715 1.203 RESID 27 (S): CA 55.568 55.568 57.101 -1.533 RESID 27 (S): CB 63.920 63.920 65.563 -1.643 RESID 27 (S): H 7.741 7.741 7.732 0.009 RESID 28 (I): N 121.549 121.549 122.114 -0.565 RESID 28 (I): HA 3.586 3.586 4.507 -0.921 RESID 28 (I): CA 63.659 63.659 62.862 0.797 RESID 28 (I): CB 34.788 34.788 37.888 -3.100 RESID 28 (I): H 9.182 9.182 8.541 0.641 RESID 29 (S): N 107.809 107.809 116.655 -8.846 RESID 29 (S): HA 4.436 4.436 4.185 0.251 RESID 29 (S): C 176.793 176.793 176.988 -0.195 RESID 29 (S): CA 56.264 56.264 60.982 -4.718 RESID 29 (S): CB 63.105 63.105 62.117 0.988 RESID 29 (S): H 7.445 7.445 8.488 -1.043 RESID 30 (E): N 124.633 124.633 121.450 3.183 RESID 30 (E): HA 4.080 4.080 4.159 -0.079 RESID 30 (E): C 179.372 179.372 178.669 0.703 RESID 30 (E): CA 57.998 57.998 58.938 -0.940 RESID 30 (E): CB 28.931 28.931 29.368 -0.437 RESID 30 (E): H 7.890 7.890 8.493 -0.603 RESID 31 (L): N 122.222 122.222 120.433 1.789 RESID 31 (L): HA 4.057 4.057 4.346 -0.289 RESID 31 (L): C 177.844 177.844 178.698 -0.854 RESID 31 (L): CA 57.285 57.285 57.740 -0.455 RESID 31 (L): CB 41.171 41.171 41.660 -0.489 RESID 31 (L): H 8.490 8.490 7.899 0.591 RESID 32 (T): N 115.628 115.628 113.321 2.307 RESID 32 (T): HA 3.620 3.620 3.985 -0.365 RESID 32 (T): C 175.673 175.673 176.470 -0.797 RESID 32 (T): CA 67.118 67.118 66.512 0.606 RESID 32 (T): CB 67.904 67.904 68.686 -0.782 RESID 32 (T): H 8.519 8.519 7.650 0.869 RESID 33 (R): N 121.040 121.040 121.357 -0.317 RESID 33 (R): HA 4.278 4.278 4.068 0.210 RESID 33 (R): C 179.408 179.408 178.127 1.281 RESID 33 (R): CA 58.612 58.612 58.172 0.440 RESID 33 (R): CB 29.372 29.372 28.894 0.478 RESID 33 (R): H 8.052 8.052 7.607 0.445 RESID 34 (S): N 115.412 115.412 115.205 0.207 RESID 34 (S): HA 4.255 4.255 4.111 0.144 RESID 34 (S): CA 61.152 61.152 60.919 0.233 RESID 34 (S): CB 62.359 62.359 63.044 -0.685 RESID 34 (S): H 8.112 8.112 7.588 0.524 RESID 35 (A): N 124.071 124.071 124.459 -0.388 RESID 35 (A): HA 3.687 3.687 3.949 -0.262 RESID 35 (A): C 177.713 177.713 178.988 -1.275 RESID 35 (A): CA 54.325 54.325 54.558 -0.233 RESID 35 (A): CB 16.006 16.006 18.286 -2.280 RESID 35 (A): H 8.728 8.728 7.510 1.218 RESID 36 (E): N 116.036 116.036 116.612 -0.576 RESID 36 (E): HA 3.855 3.855 3.124 0.731 RESID 36 (E): C 180.382 180.382 178.943 1.439 RESID 36 (E): CA 59.651 59.651 58.783 0.868 RESID 36 (E): H 8.981 8.981 7.675 1.306 RESID 37 (T): N 118.853 118.853 111.961 6.892 RESID 37 (T): HA 3.943 3.943 3.772 0.171 RESID 37 (T): C 175.199 175.199 175.624 -0.425 RESID 37 (T): CA 66.141 66.141 65.083 1.058 RESID 37 (T): CB 67.965 67.965 68.337 -0.372 RESID 37 (T): H 8.317 8.317 7.694 0.623 RESID 38 (A): N 123.902 123.902 125.073 -1.171 RESID 38 (A): HA 3.959 3.959 3.635 0.324 RESID 38 (A): C 180.402 180.402 179.561 0.841 RESID 38 (A): CA 54.058 54.058 54.571 -0.513 RESID 38 (A): CB 16.346 16.346 17.973 -1.627 RESID 38 (A): H 7.567 7.567 7.018 0.549 RESID 39 (F): N 114.925 114.925 115.170 -0.245 RESID 39 (F): HA 4.416 4.416 4.154 0.262 RESID 39 (F): C 179.142 179.142 178.044 1.098 RESID 39 (F): CA 59.045 59.045 57.564 1.481 RESID 39 (F): CB 38.009 38.009 37.177 0.832 RESID 39 (F): H 8.508 8.508 7.110 1.398 RESID 40 (S): N 118.703 118.703 114.825 3.878 RESID 40 (S): HA 4.388 4.388 3.886 0.502 RESID 40 (S): C 176.669 176.669 176.295 0.374 RESID 40 (S): CA 62.659 62.659 61.878 0.781 RESID 40 (S): CB 61.809 61.809 61.953 -0.144 RESID 40 (S): H 8.736 8.736 7.766 0.970 RESID 41 (N): N 124.178 124.178 119.385 4.793 RESID 41 (N): HA 4.511 4.511 4.339 0.172 RESID 41 (N): C 177.569 177.569 177.000 0.569 RESID 41 (N): CA 54.704 54.704 55.859 -1.155 RESID 41 (N): CB 35.564 35.564 38.297 -2.733 RESID 41 (N): H 8.303 8.303 7.964 0.339 RESID 42 (E): N 124.062 124.062 120.304 3.758 RESID 42 (E): HA 4.500 4.500 4.183 0.317 RESID 42 (E): CA 58.133 58.133 58.624 -0.492 RESID 42 (E): CB 28.179 28.179 29.686 -1.507 RESID 42 (E): H 8.026 8.026 7.493 0.533 RESID 43 (I): N 119.669 119.669 119.607 0.062 RESID 43 (I): HA 4.314 4.314 3.899 0.415 RESID 43 (I): C 177.564 177.564 178.328 -0.764 RESID 43 (I): CA 65.865 65.865 63.439 2.426 RESID 43 (I): CB 37.377 37.377 36.658 0.719 RESID 43 (I): H 8.592 8.592 7.803 0.789 RESID 44 (S): N 112.036 112.036 116.713 -4.677 RESID 44 (S): HA 4.144 4.144 4.154 -0.010 RESID 44 (S): C 176.824 176.824 175.836 0.988 RESID 44 (S): CA 60.378 60.378 61.278 -0.900 RESID 44 (S): CB 60.909 60.909 62.920 -2.011 RESID 44 (S): H 7.747 7.747 8.347 -0.600 RESID 45 (L): N 119.868 119.868 121.019 -1.151 RESID 45 (L): HA 4.217 4.217 4.195 0.022 RESID 45 (L): C 179.322 179.322 176.486 2.836 RESID 45 (L): CA 56.083 56.083 55.569 0.514 RESID 45 (L): CB 41.754 41.754 42.534 -0.780 RESID 45 (L): H 7.751 7.751 7.469 0.282 RESID 46 (R): N 115.109 115.109 116.744 -1.635 RESID 46 (R): HA 4.428 4.428 4.104 0.324 RESID 46 (R): C 176.822 176.822 175.554 1.268 RESID 46 (R): CA 53.391 53.391 56.806 -3.414 RESID 46 (R): CB 30.594 30.594 27.819 2.775 RESID 46 (R): H 7.953 7.953 7.824 0.129 RESID 47 (R): N 122.194 122.194 126.599 -4.405 RESID 47 (R): HA 3.902 3.902 4.684 -0.782 RESID 47 (R): C 173.997 173.997 175.508 -1.511 RESID 47 (R): CA 53.940 53.940 53.886 0.054 RESID 47 (R): CB 29.566 29.566 30.419 -0.853 RESID 47 (R): H 7.843 7.843 8.435 -0.592 RESID 48 (P): C 176.662 176.662 176.576 0.086 RESID 48 (P): CA 60.928 60.928 64.159 -3.231 RESID 48 (P): CB 30.997 30.997 32.205 -1.208 RESID 49 (D): N 118.162 118.162 117.358 0.804 RESID 49 (D): HA 4.230 4.230 4.639 -0.409 RESID 49 (D): C 176.693 176.693 175.327 1.366 RESID 49 (D): CA 55.636 55.636 54.587 1.049 RESID 49 (D): CB 39.963 39.963 41.342 -1.379 RESID 49 (D): H 8.392 8.392 7.994 0.398 RESID 50 (N): N 112.476 112.476 116.586 -4.110 RESID 50 (N): HA 4.541 4.541 4.571 -0.030 RESID 50 (N): C 174.429 174.429 173.911 0.518 RESID 50 (N): CA 51.990 51.990 54.214 -2.224 RESID 50 (N): CB 36.092 36.092 38.795 -2.703 RESID 50 (N): H 8.063 8.063 8.573 -0.510 RESID 51 (V): N 124.117 124.117 116.170 7.947 RESID 51 (V): HA 4.221 4.221 4.555 -0.334 RESID 51 (V): C 172.818 172.818 174.094 -1.276 RESID 51 (V): CA 58.169 58.169 58.548 -0.379 RESID 51 (V): CB 32.679 32.679 32.052 0.627 RESID 51 (V): H 7.481 7.481 7.472 0.009 RESID 52 (P): HA 3.766 3.766 4.614 -0.848 RESID 52 (P): C 176.467 176.467 175.847 0.620 RESID 52 (P): CA 60.048 60.048 63.411 -3.363 RESID 52 (P): CB 29.084 29.084 32.157 -3.073 RESID 53 (S): N 116.636 116.636 115.774 0.862 RESID 53 (S): HA 4.766 4.766 4.589 0.177 RESID 53 (S): C 173.891 173.891 174.776 -0.885 RESID 53 (S): CA 58.770 58.770 57.993 0.777 RESID 53 (S): CB 62.327 62.327 65.182 -2.855 RESID 53 (S): H 8.633 8.633 8.072 0.561 RESID 54 (H): N 120.570 120.570 117.512 3.058 RESID 54 (H): HA 4.838 4.838 4.307 0.531 RESID 54 (H): C 172.328 172.328 174.409 -2.081 RESID 54 (H): CA 54.734 54.734 58.174 -3.440 RESID 54 (H): CB 28.633 28.633 28.745 -0.112 RESID 54 (H): H 7.535 7.535 8.657 -1.122 RESID 55 (K): N 118.551 118.551 121.023 -2.472 RESID 55 (K): HA 4.407 4.407 4.129 0.278 RESID 55 (K): C 174.168 174.168 175.127 -0.959 RESID 55 (K): CA 53.348 53.348 55.228 -1.880 RESID 55 (K): CB 33.649 33.649 34.463 -0.814 RESID 55 (K): H 8.705 8.705 7.859 0.846 RESID 56 (F): N 124.637 124.637 120.659 3.978 RESID 56 (F): HA 4.616 4.616 4.763 -0.147 RESID 56 (F): C 174.223 174.223 174.856 -0.633 RESID 56 (F): CA 56.190 56.190 56.251 -0.061 RESID 56 (F): CB 36.387 36.387 40.347 -3.960 RESID 56 (F): H 8.945 8.945 7.596 1.349 RESID 57 (H): N 127.585 127.585 119.373 8.212 RESID 57 (H): HA 4.794 4.794 4.892 -0.098 RESID 57 (H): C 172.694 172.694 174.050 -1.356 RESID 57 (H): CA 53.483 53.483 54.475 -0.992 RESID 57 (H): CB 30.798 30.798 31.715 -0.917 RESID 57 (H): H 7.867 7.867 8.113 -0.246 RESID 58 (S): N 117.490 117.490 119.231 -1.741 RESID 58 (S): HA 4.780 4.780 4.715 0.065 RESID 58 (S): C 176.131 176.131 174.678 1.453 RESID 58 (S): CA 57.243 57.243 58.766 -1.523 RESID 58 (S): CB 63.583 63.583 64.451 -0.868 RESID 58 (S): H 9.345 9.345 8.700 0.645 RESID 59 (S): N 120.126 120.126 121.240 -1.114 RESID 59 (S): HA 4.590 4.590 4.705 -0.115 RESID 59 (S): C 174.912 174.912 174.701 0.211 RESID 59 (S): CA 56.885 56.885 58.220 -1.335 RESID 59 (S): CB 63.075 63.075 64.195 -1.120 RESID 59 (S): H 9.370 9.370 8.838 0.532 RESID 60 (K): N 120.064 120.064 122.368 -2.304 RESID 60 (K): HA 4.555 4.555 4.674 -0.119 RESID 60 (K): C 173.472 173.472 174.415 -0.943 RESID 60 (K): CA 55.235 55.235 55.699 -0.464 RESID 60 (K): CB 33.127 33.127 34.730 -1.603 RESID 60 (K): H 7.555 7.555 7.589 -0.034 RESID 61 (I): N 121.990 121.990 124.194 -2.204 RESID 61 (I): HA 5.296 5.296 4.907 0.389 RESID 61 (I): C 175.756 175.756 175.601 0.155 RESID 61 (I): CA 60.014 60.014 59.908 0.106 RESID 61 (I): CB 39.800 39.800 40.173 -0.373 RESID 61 (I): H 8.841 8.841 8.702 0.139 RESID 62 (K): N 124.817 124.817 122.700 2.117 RESID 62 (K): HA 5.598 5.598 5.038 0.560 RESID 62 (K): C 174.282 174.282 174.643 -0.361 RESID 62 (K): CA 53.515 53.515 54.505 -0.990 RESID 62 (K): CB 36.751 36.751 36.890 -0.139 RESID 62 (K): H 9.530 9.530 8.664 0.866 RESID 63 (M): N 121.957 121.957 122.642 -0.685 RESID 63 (M): HA 5.587 5.587 5.085 0.502 RESID 63 (M): C 174.111 174.111 174.098 0.013 RESID 63 (M): CA 52.843 52.843 54.555 -1.712 RESID 63 (M): CB 37.451 37.451 36.058 1.393 RESID 63 (M): H 10.034 10.034 9.203 0.831 RESID 64 (Y): N 129.415 129.415 128.581 0.834 RESID 64 (Y): HA 3.674 3.674 4.323 -0.649 RESID 64 (Y): C 173.302 173.302 173.047 0.255 RESID 64 (Y): CA 57.562 57.562 56.977 0.585 RESID 64 (Y): CB 35.197 35.197 40.221 -5.024 RESID 64 (Y): H 8.714 8.714 8.798 -0.084 RESID 65 (D): N 131.284 131.284 127.166 4.118 RESID 65 (D): HA 4.521 4.521 4.757 -0.236 RESID 65 (D): C 176.009 176.009 175.183 0.826 RESID 65 (D): CA 52.015 52.015 52.765 -0.750 RESID 65 (D): CB 41.323 41.323 43.222 -1.899 RESID 65 (D): H 8.250 8.250 7.345 0.905 RESID 66 (E): N 125.474 125.474 121.344 4.130 RESID 66 (E): HA 3.740 3.740 3.852 -0.112 RESID 66 (E): C 177.495 177.495 176.548 0.947 RESID 66 (E): CA 57.272 57.272 58.383 -1.111 RESID 66 (E): CB 28.770 28.770 29.555 -0.785 RESID 66 (E): H 8.608 8.608 8.618 -0.010 RESID 67 (E): N 119.296 119.296 119.595 -0.299 RESID 67 (E): HA 4.121 4.121 4.106 0.015 RESID 67 (E): C 178.509 178.509 177.411 1.098 RESID 67 (E): CA 57.122 57.122 57.861 -0.739 RESID 67 (E): CB 28.452 28.452 29.526 -1.074 RESID 67 (E): H 8.264 8.264 8.143 0.121 RESID 68 (L): N 117.038 117.038 114.802 2.236 RESID 68 (L): HA 4.174 4.174 4.543 -0.369 RESID 68 (L): C 176.938 176.938 177.239 -0.301 RESID 68 (L): CA 53.174 53.174 54.527 -1.353 RESID 68 (L): CB 41.976 41.976 42.766 -0.790 RESID 68 (L): H 7.775 7.775 7.521 0.254 RESID 69 (N): N 117.375 117.375 116.292 1.083 RESID 69 (N): HA 3.943 3.943 4.147 -0.204 RESID 69 (N): CA 53.100 53.100 54.347 -1.247 RESID 69 (N): CB 35.740 35.740 37.832 -2.092 RESID 69 (N): H 8.171 8.171 7.912 0.259 RESID 70 (K): N 113.681 113.681 117.185 -3.504 RESID 70 (K): HA 4.620 4.620 4.741 -0.121 RESID 70 (K): CA 53.634 53.634 54.557 -0.923 RESID 70 (K): CB 35.736 35.736 35.817 -0.081 RESID 70 (K): H 7.009 7.009 7.362 -0.353 RESID 71 (W): N 121.885 121.885 123.915 -2.030 RESID 71 (W): HA 5.139 5.139 4.888 0.251 RESID 71 (W): C 176.785 176.785 176.776 0.009 RESID 71 (W): CA 55.751 55.751 58.720 -2.969 RESID 71 (W): CB 28.924 28.924 29.871 -0.947 RESID 71 (W): H 8.783 8.783 8.714 0.068 RESID 72 (V): N 118.730 118.730 122.894 -4.164 RESID 72 (V): HA 4.903 4.903 4.649 0.254 RESID 72 (V): C 175.439 175.439 174.208 1.231 RESID 72 (V): CA 57.816 57.816 59.494 -1.678 RESID 72 (V): CB 34.216 34.216 35.934 -1.718 RESID 72 (V): H 9.692 9.692 8.931 0.761 RESID 73 (D): N 123.194 123.194 121.493 1.701 RESID 73 (D): HA 4.749 4.749 4.794 -0.045 RESID 73 (D): CA 55.429 55.429 53.927 1.502 RESID 73 (D): CB 39.838 39.838 42.438 -2.600 RESID 73 (D): H 8.848 8.848 8.373 0.475 RESID 74 (L): N 125.684 125.684 121.445 4.239 RESID 74 (L): HA 4.535 4.535 4.567 -0.032 RESID 74 (L): C 174.390 174.390 176.656 -2.266 RESID 74 (L): CA 53.685 53.685 55.361 -1.676 RESID 74 (L): CB 40.346 40.346 42.736 -2.389 RESID 74 (L): H 8.676 8.676 8.474 0.202 RESID 75 (I): N 125.355 125.355 123.995 1.360 RESID 75 (I): HA 4.511 4.511 4.465 0.046 RESID 75 (I): C 175.804 175.804 175.503 0.301 RESID 75 (I): CA 60.045 60.045 59.545 0.500 RESID 75 (I): CB 39.599 39.599 38.743 0.856 RESID 75 (I): H 9.536 9.536 8.401 1.135 RESID 76 (R): N 120.539 120.539 122.149 -1.610 RESID 76 (R): HA 4.757 4.757 4.518 0.239 RESID 76 (R): C 176.334 176.334 175.815 0.519 RESID 76 (R): CA 54.003 54.003 55.475 -1.472 RESID 76 (R): CB 33.792 33.792 32.353 1.439 RESID 76 (R): H 8.727 8.727 8.222 0.505 RESID 77 (E): N 122.107 122.107 120.507 1.600 RESID 77 (E): HA 3.829 3.829 3.981 -0.152 RESID 77 (E): C 177.281 177.281 175.342 1.939 RESID 77 (E): CA 58.665 58.665 58.599 0.066 RESID 77 (E): CB 27.456 27.456 29.325 -1.869 RESID 77 (E): H 9.306 9.306 9.043 0.263 RESID 78 (D): N 115.471 115.471 118.036 -2.565 RESID 78 (D): HA 4.787 4.787 4.666 0.121 RESID 78 (D): C 176.922 176.922 177.155 -0.233 RESID 78 (D): CA 53.900 53.900 54.048 -0.148 RESID 78 (D): CB 38.605 38.605 40.769 -2.164 RESID 78 (D): H 8.116 8.116 8.285 -0.169 RESID 79 (Q): N 116.954 116.954 118.718 -1.764 RESID 79 (Q): HA 4.107 4.107 4.119 -0.012 RESID 79 (Q): C 177.179 177.179 176.436 0.743 RESID 79 (Q): CA 56.684 56.684 58.147 -1.463 RESID 79 (Q): CB 32.030 32.030 27.805 4.224 RESID 79 (Q): H 7.589 7.589 8.603 -1.014 RESID 80 (L): N 114.931 114.931 112.454 2.477 RESID 80 (L): HA 4.279 4.279 4.821 -0.542 RESID 80 (L): C 176.537 176.537 177.704 -1.167 RESID 80 (L): CA 55.009 55.009 54.701 0.308 RESID 80 (L): CB 42.590 42.590 41.182 1.408 RESID 80 (L): H 7.525 7.525 7.600 -0.075 RESID 81 (T): N 111.532 111.532 117.864 -6.332 RESID 81 (T): HA 4.798 4.798 3.889 0.909 RESID 81 (T): C 173.632 173.632 174.833 -1.201 RESID 81 (T): CA 58.893 58.893 65.883 -6.990 RESID 81 (T): CB 71.124 71.124 68.573 2.551 RESID 81 (T): H 7.243 7.243 7.670 -0.427 RESID 82 (D): N 121.672 121.672 119.553 2.119 RESID 82 (D): HA 3.659 3.659 4.514 -0.855 RESID 82 (D): C 177.139 177.139 175.795 1.344 RESID 82 (D): CA 55.090 55.090 53.684 1.406 RESID 82 (D): CB 40.164 40.164 41.555 -1.391 RESID 82 (D): H 8.434 8.434 8.148 0.286 RESID 83 (Y): N 125.759 125.759 117.752 8.007 RESID 83 (Y): HA 3.536 3.536 4.136 -0.600 RESID 83 (Y): C 175.764 175.764 175.605 0.159 RESID 83 (Y): CA 59.897 59.897 59.873 0.024 RESID 83 (Y): CB 37.491 37.491 36.758 0.733 RESID 83 (Y): H 9.623 9.623 8.547 1.076 RESID 84 (C): N 116.406 116.406 119.317 -2.911 RESID 84 (C): HA 4.572 4.572 3.945 0.627 RESID 84 (C): C 170.458 170.458 173.320 -2.862 RESID 84 (C): CA 56.588 56.588 60.252 -3.664 RESID 84 (C): CB 27.649 27.649 28.237 -0.588 RESID 84 (C): H 8.086 8.086 8.238 -0.152 RESID 85 (Q): N 119.803 119.803 121.656 -1.853 RESID 85 (Q): HA 4.958 4.958 4.631 0.327 RESID 85 (Q): CA 53.660 53.660 54.817 -1.157 RESID 85 (Q): CB 28.920 28.920 31.377 -2.457 RESID 85 (Q): H 9.336 9.336 8.186 1.150 RESID 86 (L): N 126.206 126.206 123.302 2.904 RESID 86 (L): HA 6.136 6.136 4.947 1.189 RESID 86 (L): CA 51.761 51.761 53.947 -2.186 RESID 86 (L): CB 43.592 43.592 45.446 -1.854 RESID 86 (L): H 9.550 9.550 8.372 1.178 RESID 87 (Y): N 124.878 124.878 124.495 0.383 RESID 87 (Y): HA 5.193 5.193 5.011 0.182 RESID 87 (Y): C 173.274 173.274 173.225 0.049 RESID 87 (Y): CA 56.408 56.408 56.365 0.043 RESID 87 (Y): CB 41.175 41.175 41.894 -0.719 RESID 87 (Y): H 9.704 9.704 8.515 1.189 RESID 88 (V): N 128.251 128.251 125.641 2.610 RESID 88 (V): HA 4.738 4.738 4.298 0.440 RESID 88 (V): C 173.695 173.695 174.395 -0.700 RESID 88 (V): CA 60.442 60.442 61.336 -0.894 RESID 88 (V): CB 31.882 31.882 33.544 -1.663 RESID 88 (V): H 8.197 8.197 8.578 -0.381 RESID 89 (F): N 125.336 125.336 126.051 -0.715 RESID 89 (F): HA 4.568 4.568 4.849 -0.281 RESID 89 (F): C 175.594 175.594 174.684 0.910 RESID 89 (F): CA 57.083 57.083 56.910 0.173 RESID 89 (F): CB 40.211 40.211 40.921 -0.710 RESID 89 (F): H 8.857 8.857 8.978 -0.121 RESID 90 (Q): N 118.285 118.285 122.570 -4.285 RESID 90 (Q): HA 5.341 5.341 4.985 0.356 RESID 90 (Q): CA 53.230 53.230 52.259 0.971 RESID 90 (Q): CB 31.523 31.523 31.291 0.232 RESID 90 (Q): H 8.521 8.521 8.120 0.401 RESID 91 (P): HA 4.140 4.140 4.578 -0.438 RESID 91 (P): CA 63.355 63.355 61.852 1.503 RESID 91 (P): CB 30.623 30.623 31.223 -0.600 RESID 92 (P): C 175.790 175.790 176.112 -0.322 RESID 92 (P): CA 62.085 62.085 63.254 -1.169 RESID 93 (N): N 129.941 129.941 117.758 12.183 RESID 93 (N): HA 4.086 4.086 4.627 -0.541 RESID 93 (N): CA 52.760 52.760 52.762 -0.002 RESID 93 (N): H 7.895 7.895 8.376 -0.481 RESID 94 (E): N 116.822 116.822 120.255 -3.433 RESID 94 (E): HA 4.768 4.768 3.782 0.986 RESID 94 (E): C 176.472 176.472 176.238 0.234 RESID 94 (E): CA 56.442 56.442 54.880 1.562 RESID 94 (E): H 8.154 8.154 7.873 0.281 RESID 95 (W): N 117.276 117.276 123.043 -5.767 RESID 95 (W): HA 4.710 4.710 4.524 0.186 RESID 95 (W): C 178.553 178.553 177.252 1.301 RESID 95 (W): CA 57.790 57.790 58.543 -0.753 RESID 95 (W): CB 29.392 29.392 29.475 -0.083 RESID 95 (W): H 7.443 7.443 7.568 -0.125 RESID 96 (H): N 119.616 119.616 111.782 7.834 RESID 96 (H): HA 4.963 4.963 4.673 0.290 RESID 96 (H): C 175.287 175.287 173.992 1.295 RESID 96 (H): CA 53.688 53.688 55.977 -2.288 RESID 96 (H): CB 31.404 31.404 30.116 1.288 RESID 96 (H): H 8.578 8.578 7.645 0.933 RESID 97 (K): N 124.949 124.949 122.838 2.111 RESID 97 (K): HA 4.530 4.530 4.242 0.288 RESID 97 (K): C 175.296 175.296 175.822 -0.526 RESID 97 (K): CA 54.256 54.256 56.084 -1.828 RESID 97 (K): CB 33.260 33.260 32.861 0.398 RESID 97 (K): H 8.663 8.663 7.504 1.159 RESID 98 (E): N 122.717 122.717 121.887 0.830 RESID 98 (E): HA 4.773 4.773 4.415 0.358 RESID 98 (E): C 176.262 176.262 176.090 0.172 RESID 98 (E): CA 55.303 55.303 55.799 -0.496 RESID 98 (E): CB 29.037 29.037 31.333 -2.296 RESID 98 (E): H 8.612 8.612 8.385 0.227 RESID 99 (S): N 120.989 120.989 117.768 3.221 RESID 99 (S): HA 4.826 4.826 4.642 0.184 RESID 99 (S): CA 56.283 56.283 57.585 -1.302 RESID 99 (S): CB 66.005 66.005 64.923 1.082 RESID 99 (S): H 8.238 8.238 8.272 -0.034 RESID 100 (Q): N 123.467 123.467 120.282 3.185 RESID 100 (Q): HA 4.781 4.781 4.249 0.532 RESID 100 (Q): C 175.603 175.603 175.677 -0.074 RESID 100 (Q): CA 54.576 54.576 56.221 -1.645 RESID 100 (Q): H 8.239 8.239 8.537 -0.298 RESID 101 (K): N 119.556 119.556 123.195 -3.639 RESID 101 (K): HA 4.780 4.780 4.269 0.511 RESID 101 (K): C 176.011 176.011 176.632 -0.621 RESID 101 (K): CA 56.113 56.113 55.917 0.195 RESID 101 (K): CB 33.508 33.508 33.151 0.357 RESID 101 (K): H 7.339 7.339 8.456 -1.117 RESID 102 (E): N 120.280 120.280 121.174 -0.894 RESID 102 (E): HA 4.044 4.044 4.264 -0.220 RESID 102 (E): C 176.058 176.058 176.013 0.045 RESID 102 (E): CA 55.167 55.167 56.316 -1.149 RESID 102 (E): CB 28.974 28.974 30.265 -1.290 RESID 102 (E): H 8.506 8.506 8.464 0.042 RESID 103 (I): N 124.001 124.001 116.884 7.117 RESID 103 (I): HA 3.927 3.927 4.582 -0.655 RESID 103 (I): C 174.491 174.491 174.422 0.069 RESID 103 (I): CA 58.695 58.695 57.298 1.397 RESID 103 (I): CB 37.060 37.060 37.427 -0.367 RESID 103 (I): H 8.547 8.547 8.399 0.148 RESID 105 (P): HA 4.368 4.368 4.358 0.010 RESID 105 (P): C 176.720 176.720 176.340 0.380 RESID 105 (P): CA 61.702 61.702 62.446 -0.744 RESID 105 (P): CB 30.859 30.859 31.943 -1.084 RESID 106 (A): N 125.340 125.340 124.572 0.768 RESID 106 (A): HA 4.047 4.047 4.200 -0.153 RESID 106 (A): C 177.824 177.824 177.133 0.691 RESID 106 (A): CA 51.771 51.771 51.665 0.106 RESID 106 (A): CB 17.804 17.804 19.647 -1.843 RESID 106 (A): H 8.529 8.529 8.048 0.481 RESID 107 (M): N 119.863 119.863 121.883 -2.020 RESID 107 (M): HA 4.975 4.975 4.536 0.439 RESID 107 (M): C 175.822 175.822 174.648 1.174 RESID 107 (M): CA 52.194 52.194 55.305 -3.111 RESID 107 (M): CB 35.703 35.703 34.338 1.365 RESID 107 (M): H 8.513 8.513 8.164 0.349 RESID 108 (K): N 123.688 123.688 127.312 -3.624 RESID 108 (K): HA 4.658 4.658 4.580 0.078 RESID 108 (K): C 174.241 174.241 174.742 -0.501 RESID 108 (K): CA 54.057 54.057 53.964 0.093 RESID 108 (K): CB 30.358 30.358 31.688 -1.330 RESID 108 (K): H 8.741 8.741 8.467 0.274 N HA C CA CB H RESID 3 (F): 3.766 -0.267 -0.795 -1.302 -0.984 0.848 RESID 4 (L): 8.606 0.934 1.423 -0.093 -0.425 -0.146 RESID 5 (V): 0.208 -0.359 -1.079 -0.426 -0.332 0.040 RESID 6 (Q): 0.147 0.218 0.430 -0.511 -1.168 0.617 RESID 7 (V): 2.770 -0.166 -1.689 -1.121 -1.453 1.523 RESID 8 (A): 1.398 1.004 -0.205 -2.667 -0.726 0.185 RESID 9 (A): -5.088 -1.693 0.310 -0.380 -2.043 -0.300 RESID 10 (D): 1.141 -0.185 ----- 0.496 0.163 0.169 RESID 11 (I): 0.665 0.016 ----- 4.248 -0.880 0.154 RESID 12 (F): ----- ----- ----- 0.729 1.913 ----- RESID 13 (N): 13.886 ----- 0.071 -1.504 -0.029 0.989 RESID 14 (N): -1.131 0.264 -0.675 -0.804 0.022 0.286 RESID 15 (K): 1.633 0.283 -0.440 -1.459 -0.981 -0.139 RESID 16 (V): 4.024 -0.178 -1.372 -1.335 -1.085 0.672 RESID 17 (N): -2.161 0.440 1.095 -2.490 -0.628 -1.143 RESID 18 (F): 3.149 1.323 0.572 -4.804 -2.796 1.235 RESID 19 (E): -2.265 0.079 -0.206 -1.732 -1.261 -0.130 RESID 20 (L): -2.066 -0.371 0.048 -1.705 -3.635 0.464 RESID 21 (S): -5.893 0.512 -0.562 -2.041 -1.201 -0.549 RESID 22 (F): -0.238 0.060 -1.769 -0.034 2.115 -0.002 RESID 26 (P): ----- ----- -1.609 -1.060 -1.225 ----- RESID 27 (S): -8.635 -0.132 1.203 -1.533 -1.643 0.009 RESID 28 (I): -0.565 -0.921 ----- 0.797 -3.100 0.641 RESID 29 (S): -8.846 0.251 -0.195 -4.718 0.988 -1.043 RESID 30 (E): 3.183 -0.079 0.703 -0.940 -0.437 -0.603 RESID 31 (L): 1.789 -0.289 -0.854 -0.455 -0.489 0.591 RESID 32 (T): 2.307 -0.365 -0.797 0.606 -0.782 0.869 RESID 33 (R): -0.317 0.210 1.281 0.440 0.478 0.445 RESID 34 (S): 0.207 0.144 ----- 0.233 -0.685 0.524 RESID 35 (A): -0.388 -0.262 -1.275 -0.233 -2.280 1.218 RESID 36 (E): -0.576 0.731 1.439 0.868 ----- 1.306 RESID 37 (T): 6.892 0.171 -0.425 1.058 -0.372 0.623 RESID 38 (A): -1.171 0.324 0.841 -0.513 -1.627 0.549 RESID 39 (F): -0.245 0.262 1.098 1.481 0.832 1.398 RESID 40 (S): 3.878 0.502 0.374 0.781 -0.144 0.970 RESID 41 (N): 4.793 0.172 0.569 -1.155 -2.733 0.339 RESID 42 (E): 3.758 0.317 ----- -0.492 -1.507 0.533 RESID 43 (I): 0.062 0.415 -0.764 2.426 0.719 0.789 RESID 44 (S): -4.677 -0.010 0.988 -0.900 -2.011 -0.600 RESID 45 (L): -1.151 0.022 2.836 0.514 -0.780 0.282 RESID 46 (R): -1.635 0.324 1.268 -3.414 2.775 0.129 RESID 47 (R): -4.405 -0.782 -1.511 0.054 -0.853 -0.592 RESID 48 (P): ----- ----- 0.086 -3.231 -1.208 ----- RESID 49 (D): 0.804 -0.409 1.366 1.049 -1.379 0.398 RESID 50 (N): -4.110 -0.030 0.518 -2.224 -2.703 -0.510 RESID 51 (V): 7.947 -0.334 -1.276 -0.379 0.627 0.009 RESID 52 (P): ----- -0.848 0.620 -3.363 -3.073 ----- RESID 53 (S): 0.862 0.177 -0.885 0.777 -2.855 0.561 RESID 54 (H): 3.058 0.531 -2.081 -3.440 -0.112 -1.122 RESID 55 (K): -2.472 0.278 -0.959 -1.880 -0.814 0.846 RESID 56 (F): 3.978 -0.147 -0.633 -0.061 -3.960 1.349 RESID 57 (H): 8.212 -0.098 -1.356 -0.992 -0.917 -0.246 RESID 58 (S): -1.741 0.065 1.453 -1.523 -0.868 0.645 RESID 59 (S): -1.114 -0.115 0.211 -1.335 -1.120 0.532 RESID 60 (K): -2.304 -0.119 -0.943 -0.464 -1.603 -0.034 RESID 61 (I): -2.204 0.389 0.155 0.106 -0.373 0.139 RESID 62 (K): 2.117 0.560 -0.361 -0.990 -0.139 0.866 RESID 63 (M): -0.685 0.502 0.013 -1.712 1.393 0.831 RESID 64 (Y): 0.834 -0.649 0.255 0.585 -5.024 -0.084 RESID 65 (D): 4.118 -0.236 0.826 -0.750 -1.899 0.905 RESID 66 (E): 4.130 -0.112 0.947 -1.111 -0.785 -0.010 RESID 67 (E): -0.299 0.015 1.098 -0.739 -1.074 0.121 RESID 68 (L): 2.236 -0.369 -0.301 -1.353 -0.790 0.254 RESID 69 (N): 1.083 -0.204 ----- -1.247 -2.092 0.259 RESID 70 (K): -3.504 -0.121 ----- -0.923 -0.081 -0.353 RESID 71 (W): -2.030 0.251 0.009 -2.969 -0.947 0.068 RESID 72 (V): -4.164 0.254 1.231 -1.678 -1.718 0.761 RESID 73 (D): 1.701 -0.045 ----- 1.502 -2.600 0.475 RESID 74 (L): 4.239 -0.032 -2.266 -1.676 -2.389 0.202 RESID 75 (I): 1.360 0.046 0.301 0.500 0.856 1.135 RESID 76 (R): -1.610 0.239 0.519 -1.472 1.439 0.505 RESID 77 (E): 1.600 -0.152 1.939 0.066 -1.869 0.263 RESID 78 (D): -2.565 0.121 -0.233 -0.148 -2.164 -0.169 RESID 79 (Q): -1.764 -0.012 0.743 -1.463 4.224 -1.014 RESID 80 (L): 2.477 -0.542 -1.167 0.308 1.408 -0.075 RESID 81 (T): -6.332 0.909 -1.201 -6.990 2.551 -0.427 RESID 82 (D): 2.119 -0.855 1.344 1.406 -1.391 0.286 RESID 83 (Y): 8.007 -0.600 0.159 0.024 0.733 1.076 RESID 84 (C): -2.911 0.627 -2.862 -3.664 -0.588 -0.152 RESID 85 (Q): -1.853 0.327 ----- -1.157 -2.457 1.150 RESID 86 (L): 2.904 1.189 ----- -2.186 -1.854 1.178 RESID 87 (Y): 0.383 0.182 0.049 0.043 -0.719 1.189 RESID 88 (V): 2.610 0.440 -0.700 -0.894 -1.663 -0.381 RESID 89 (F): -0.715 -0.281 0.910 0.173 -0.710 -0.121 RESID 90 (Q): -4.285 0.356 ----- 0.971 0.232 0.401 RESID 91 (P): ----- -0.438 ----- 1.503 -0.600 ----- RESID 92 (P): ----- ----- -0.322 -1.169 ----- ----- RESID 93 (N): 12.183 -0.541 ----- -0.002 ----- -0.481 RESID 94 (E): -3.433 0.986 0.234 1.562 ----- 0.281 RESID 95 (W): -5.767 0.186 1.301 -0.753 -0.083 -0.125 RESID 96 (H): 7.834 0.290 1.295 -2.288 1.288 0.933 RESID 97 (K): 2.111 0.288 -0.526 -1.828 0.398 1.159 RESID 98 (E): 0.830 0.358 0.172 -0.496 -2.296 0.227 RESID 99 (S): 3.221 0.184 ----- -1.302 1.082 -0.034 RESID 100 (Q): 3.185 0.532 -0.074 -1.645 ----- -0.298 RESID 101 (K): -3.639 0.511 -0.621 0.195 0.357 -1.117 RESID 102 (E): -0.894 -0.220 0.045 -1.149 -1.290 0.042 RESID 103 (I): 7.117 -0.655 0.069 1.397 -0.367 0.148 RESID 105 (P): ----- 0.010 0.380 -0.744 -1.084 ----- RESID 106 (A): 0.768 -0.153 0.691 0.106 -1.843 0.481 RESID 107 (M): -2.020 0.439 1.174 -3.111 1.365 0.349 RESID 108 (K): -3.624 0.078 -0.501 0.093 -1.330 0.274 DATA CS_STAT_INFO N RMS: 4.021 ppm Count: 96 Average Difference: -0.573 +/- 4.001 ppm DATA CS_STAT_INFO HA RMS: 0.469 ppm Count: 98 Average Difference: -0.060 +/- 0.468 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 88 Average Difference: -0.008 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.751 ppm Count: 103 Average Difference: 0.768 +/- 1.582 ppm DATA CS_STAT_INFO CB RMS: 1.665 ppm Count: 98 Average Difference: 0.780 +/- 1.479 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 96 Average Difference: -0.276 +/- 0.606 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 122.967 0.881 RESID 2 (A): HA 4.407 4.407 4.509 -0.102 RESID 2 (A): C 175.678 175.678 175.805 -0.127 RESID 2 (A): CA 51.309 51.309 51.279 0.030 RESID 2 (A): CB 19.171 19.171 20.892 -1.721 RESID 2 (A): H 7.914 7.914 7.506 0.408 RESID 3 (F): N 124.636 124.636 120.875 3.761 RESID 3 (F): HA 4.605 4.605 4.752 -0.147 RESID 3 (F): C 173.742 173.742 174.345 -0.603 RESID 3 (F): CA 56.250 56.250 57.247 -0.997 RESID 3 (F): CB 39.930 39.930 40.862 -0.932 RESID 3 (F): H 9.060 9.060 8.228 0.832 RESID 4 (L): N 130.373 130.373 121.984 8.389 RESID 4 (L): HA 5.622 5.622 4.632 0.990 RESID 4 (L): C 176.580 176.580 175.257 1.323 RESID 4 (L): CA 52.724 52.724 53.069 -0.345 RESID 4 (L): CB 44.199 44.199 44.739 -0.540 RESID 4 (L): H 8.466 8.466 8.464 0.002 RESID 5 (V): N 114.967 114.967 115.666 -0.699 RESID 5 (V): HA 4.508 4.508 4.743 -0.235 RESID 5 (V): C 173.306 173.306 174.133 -0.827 RESID 5 (V): CA 59.186 59.186 58.974 0.212 RESID 5 (V): CB 35.148 35.148 35.188 -0.041 RESID 5 (V): H 8.750 8.750 8.590 0.160 RESID 6 (Q): N 122.337 122.337 118.744 3.593 RESID 6 (Q): HA 5.235 5.235 4.916 0.319 RESID 6 (Q): C 175.328 175.328 174.866 0.462 RESID 6 (Q): CA 53.721 53.721 54.247 -0.526 RESID 6 (Q): CB 31.301 31.301 32.485 -1.184 RESID 6 (Q): H 8.596 8.596 7.851 0.745 RESID 7 (V): N 119.805 119.805 115.543 4.262 RESID 7 (V): HA 4.719 4.719 4.800 -0.081 RESID 7 (V): C 172.224 172.224 173.499 -1.275 RESID 7 (V): CA 59.154 59.154 59.929 -0.775 RESID 7 (V): CB 33.347 33.347 34.531 -1.184 RESID 7 (V): H 9.634 9.634 8.148 1.486 RESID 8 (A): N 127.863 127.863 126.691 1.172 RESID 8 (A): HA 6.069 6.069 5.339 0.730 RESID 8 (A): C 174.920 174.920 174.688 0.232 RESID 8 (A): CA 48.242 48.242 50.735 -2.493 RESID 8 (A): CB 22.037 22.037 22.875 -0.838 RESID 8 (A): H 8.323 8.323 8.020 0.303 RESID 9 (A): N 115.648 115.648 120.159 -4.511 RESID 9 (A): HA 3.724 3.724 4.917 -1.193 RESID 9 (A): C 175.484 175.484 174.753 0.731 RESID 9 (A): CA 50.127 50.127 50.316 -0.189 RESID 9 (A): CB 20.418 20.418 22.554 -2.136 RESID 9 (A): H 7.931 7.931 7.949 -0.018 RESID 10 (D): N 119.695 119.695 118.593 1.102 RESID 10 (D): HA 4.781 4.781 5.170 -0.389 RESID 10 (D): CA 53.559 53.559 52.318 1.241 RESID 10 (D): CB 42.983 42.983 41.588 1.395 RESID 10 (D): H 7.800 7.800 7.808 -0.008 RESID 11 (I): N 119.990 119.990 123.086 -3.096 RESID 11 (I): HA 3.791 3.791 4.462 -0.671 RESID 11 (I): CA 65.694 65.694 60.862 4.832 RESID 11 (I): CB 36.145 36.145 41.660 -5.515 RESID 11 (I): H 8.601 8.601 7.677 0.924 RESID 12 (F): CA 60.254 60.254 58.782 1.472 RESID 12 (F): CB 40.503 40.503 38.620 1.883 RESID 13 (N): N 126.142 126.142 114.723 11.419 RESID 13 (N): C 173.971 173.971 173.427 0.544 RESID 13 (N): CA 53.742 53.742 54.751 -1.009 RESID 13 (N): CB 37.740 37.740 38.386 -0.646 RESID 13 (N): H 9.637 9.637 8.652 0.985 RESID 14 (N): N 117.599 117.599 117.358 0.241 RESID 14 (N): HA 5.086 5.086 5.006 0.080 RESID 14 (N): C 172.907 172.907 174.056 -1.149 RESID 14 (N): CA 51.447 51.447 52.793 -1.346 RESID 14 (N): CB 41.145 41.145 42.422 -1.277 RESID 14 (N): H 8.261 8.261 8.044 0.217 RESID 15 (K): N 123.014 123.014 123.961 -0.947 RESID 15 (K): HA 4.814 4.814 4.629 0.185 RESID 15 (K): C 175.216 175.216 175.768 -0.552 RESID 15 (K): CA 54.230 54.230 56.121 -1.891 RESID 15 (K): CB 31.751 31.751 32.579 -0.828 RESID 15 (K): H 8.350 8.350 8.578 -0.228 RESID 16 (V): N 123.989 123.989 125.432 -1.443 RESID 16 (V): HA 4.156 4.156 4.289 -0.133 RESID 16 (V): C 173.177 173.177 173.741 -0.564 RESID 16 (V): CA 59.373 59.373 60.712 -1.339 RESID 16 (V): CB 33.186 33.186 34.307 -1.121 RESID 16 (V): H 8.642 8.642 8.305 0.337 RESID 17 (N): N 119.870 119.870 127.116 -7.246 RESID 17 (N): HA 5.476 5.476 5.249 0.227 RESID 17 (N): C 174.527 174.527 174.090 0.437 RESID 17 (N): CA 50.363 50.363 52.525 -2.162 RESID 17 (N): CB 40.665 40.665 41.582 -0.917 RESID 17 (N): H 7.617 7.617 8.697 -1.080 RESID 18 (F): N 126.021 126.021 123.795 2.226 RESID 18 (F): HA 6.173 6.173 4.777 1.396 RESID 18 (F): C 174.816 174.816 174.454 0.362 RESID 18 (F): CA 52.231 52.231 56.573 -4.342 RESID 18 (F): CB 41.159 41.159 43.559 -2.400 RESID 18 (F): H 9.547 9.547 8.269 1.278 RESID 19 (E): N 121.898 121.898 122.690 -0.792 RESID 19 (E): HA 4.649 4.649 4.501 0.148 RESID 19 (E): C 174.617 174.617 175.223 -0.606 RESID 19 (E): CA 53.842 53.842 55.655 -1.813 RESID 19 (E): CB 30.919 30.919 31.341 -0.422 RESID 19 (E): H 8.404 8.404 8.575 -0.171 RESID 20 (L): N 126.961 126.961 127.328 -0.367 RESID 20 (L): HA 4.573 4.573 4.789 -0.216 RESID 20 (L): C 174.463 174.463 174.319 0.144 RESID 20 (L): CA 52.261 52.261 53.637 -1.376 RESID 20 (L): CB 42.543 42.543 45.381 -2.838 RESID 20 (L): H 9.108 9.108 8.254 0.854 RESID 21 (S): N 113.881 113.881 119.515 -5.634 RESID 21 (S): HA 5.229 5.229 4.766 0.463 RESID 21 (S): C 173.461 173.461 173.609 -0.148 RESID 21 (S): CA 55.146 55.146 57.056 -1.910 RESID 21 (S): CB 64.085 64.085 65.560 -1.475 RESID 21 (S): H 7.709 7.709 8.144 -0.435 RESID 22 (F): N 123.976 123.976 122.678 1.298 RESID 22 (F): HA 4.996 4.996 5.072 -0.076 RESID 22 (F): C 173.453 173.453 174.962 -1.509 RESID 22 (F): CA 54.169 54.169 53.945 0.224 RESID 22 (F): CB 40.912 40.912 38.899 2.013 RESID 22 (F): H 9.126 9.126 9.090 0.036 RESID 26 (P): C 174.963 174.963 175.805 -0.842 RESID 26 (P): CA 61.148 61.148 62.500 -1.352 RESID 26 (P): CB 30.808 30.808 31.836 -1.028 RESID 27 (S): N 110.428 110.428 119.199 -8.771 RESID 27 (S): HA 4.506 4.506 4.573 -0.067 RESID 27 (S): C 175.918 175.918 175.388 0.530 RESID 27 (S): CA 55.568 55.568 56.759 -1.191 RESID 27 (S): CB 63.920 63.920 65.363 -1.443 RESID 27 (S): H 7.741 7.741 8.040 -0.299 RESID 28 (I): N 121.549 121.549 124.138 -2.589 RESID 28 (I): HA 3.586 3.586 4.095 -0.509 RESID 28 (I): CA 63.659 63.659 63.002 0.657 RESID 28 (I): CB 34.788 34.788 37.378 -2.590 RESID 28 (I): H 9.182 9.182 8.587 0.595 RESID 29 (S): N 107.809 107.809 115.275 -7.466 RESID 29 (S): HA 4.436 4.436 4.216 0.220 RESID 29 (S): C 176.793 176.793 176.859 -0.066 RESID 29 (S): CA 56.264 56.264 60.962 -4.698 RESID 29 (S): CB 63.105 63.105 62.010 1.095 RESID 29 (S): H 7.445 7.445 8.561 -1.116 RESID 30 (E): N 124.633 124.633 121.520 3.113 RESID 30 (E): HA 4.080 4.080 4.210 -0.130 RESID 30 (E): C 179.372 179.372 178.537 0.835 RESID 30 (E): CA 57.998 57.998 58.808 -0.810 RESID 30 (E): CB 28.931 28.931 29.417 -0.486 RESID 30 (E): H 7.890 7.890 7.674 0.216 RESID 31 (L): N 122.222 122.222 120.783 1.439 RESID 31 (L): HA 4.057 4.057 4.232 -0.175 RESID 31 (L): C 177.844 177.844 178.357 -0.513 RESID 31 (L): CA 57.285 57.285 58.490 -1.205 RESID 31 (L): CB 41.171 41.171 41.630 -0.459 RESID 31 (L): H 8.490 8.490 7.808 0.682 RESID 32 (T): N 115.628 115.628 113.221 2.407 RESID 32 (T): HA 3.620 3.620 3.979 -0.359 RESID 32 (T): C 175.673 175.673 176.679 -1.006 RESID 32 (T): CA 67.118 67.118 66.116 1.002 RESID 32 (T): CB 67.904 67.904 68.156 -0.252 RESID 32 (T): H 8.519 8.519 7.764 0.755 RESID 33 (R): N 121.040 121.040 122.147 -1.107 RESID 33 (R): HA 4.278 4.278 4.011 0.267 RESID 33 (R): C 179.408 179.408 177.300 2.108 RESID 33 (R): CA 58.612 58.612 58.827 -0.215 RESID 33 (R): CB 29.372 29.372 29.677 -0.305 RESID 33 (R): H 8.052 8.052 7.617 0.435 RESID 34 (S): N 115.412 115.412 113.951 1.461 RESID 34 (S): HA 4.255 4.255 4.146 0.109 RESID 34 (S): CA 61.152 61.152 61.334 -0.181 RESID 34 (S): CB 62.359 62.359 63.268 -0.909 RESID 34 (S): H 8.112 8.112 7.785 0.327 RESID 35 (A): N 124.071 124.071 123.571 0.500 RESID 35 (A): HA 3.687 3.687 3.992 -0.305 RESID 35 (A): C 177.713 177.713 178.839 -1.126 RESID 35 (A): CA 54.325 54.325 54.903 -0.578 RESID 35 (A): CB 16.006 16.006 18.391 -2.385 RESID 35 (A): H 8.728 8.728 8.072 0.656 RESID 36 (E): N 116.036 116.036 117.123 -1.087 RESID 36 (E): HA 3.855 3.855 3.366 0.489 RESID 36 (E): C 180.382 180.382 178.869 1.513 RESID 36 (E): CA 59.651 59.651 58.952 0.699 RESID 36 (E): H 8.981 8.981 7.804 1.177 RESID 37 (T): N 118.853 118.853 111.204 7.649 RESID 37 (T): HA 3.943 3.943 3.858 0.085 RESID 37 (T): C 175.199 175.199 176.001 -0.802 RESID 37 (T): CA 66.141 66.141 64.620 1.521 RESID 37 (T): CB 67.965 67.965 68.540 -0.575 RESID 37 (T): H 8.317 8.317 7.347 0.970 RESID 38 (A): N 123.902 123.902 124.845 -0.943 RESID 38 (A): HA 3.959 3.959 3.782 0.177 RESID 38 (A): C 180.402 180.402 179.677 0.725 RESID 38 (A): CA 54.058 54.058 54.680 -0.622 RESID 38 (A): CB 16.346 16.346 18.260 -1.914 RESID 38 (A): H 7.567 7.567 7.187 0.380 RESID 39 (F): N 114.925 114.925 114.850 0.075 RESID 39 (F): HA 4.416 4.416 4.334 0.082 RESID 39 (F): C 179.142 179.142 178.082 1.060 RESID 39 (F): CA 59.045 59.045 57.623 1.422 RESID 39 (F): CB 38.009 38.009 37.204 0.805 RESID 39 (F): H 8.508 8.508 6.992 1.516 RESID 40 (S): N 118.703 118.703 115.876 2.827 RESID 40 (S): HA 4.388 4.388 3.869 0.519 RESID 40 (S): C 176.669 176.669 176.362 0.307 RESID 40 (S): CA 62.659 62.659 61.231 1.428 RESID 40 (S): CB 61.809 61.809 62.095 -0.286 RESID 40 (S): H 8.736 8.736 7.952 0.784 RESID 41 (N): N 124.178 124.178 119.601 4.577 RESID 41 (N): HA 4.511 4.511 4.275 0.236 RESID 41 (N): C 177.569 177.569 176.900 0.669 RESID 41 (N): CA 54.704 54.704 56.340 -1.636 RESID 41 (N): CB 35.564 35.564 38.148 -2.583 RESID 41 (N): H 8.303 8.303 7.931 0.372 RESID 42 (E): N 124.062 124.062 120.228 3.834 RESID 42 (E): HA 4.500 4.500 4.060 0.440 RESID 42 (E): CA 58.133 58.133 58.888 -0.755 RESID 42 (E): CB 28.179 28.179 29.523 -1.345 RESID 42 (E): H 8.026 8.026 7.480 0.546 RESID 43 (I): N 119.669 119.669 119.348 0.321 RESID 43 (I): HA 4.314 4.314 3.898 0.416 RESID 43 (I): C 177.564 177.564 178.518 -0.954 RESID 43 (I): CA 65.865 65.865 63.392 2.473 RESID 43 (I): CB 37.377 37.377 36.763 0.614 RESID 43 (I): H 8.592 8.592 7.587 1.005 RESID 44 (S): N 112.036 112.036 116.720 -4.684 RESID 44 (S): HA 4.144 4.144 4.155 -0.011 RESID 44 (S): C 176.824 176.824 175.739 1.085 RESID 44 (S): CA 60.378 60.378 61.463 -1.085 RESID 44 (S): CB 60.909 60.909 62.706 -1.797 RESID 44 (S): H 7.747 7.747 8.397 -0.650 RESID 45 (L): N 119.868 119.868 121.772 -1.904 RESID 45 (L): HA 4.217 4.217 4.123 0.094 RESID 45 (L): C 179.322 179.322 176.639 2.683 RESID 45 (L): CA 56.083 56.083 55.854 0.229 RESID 45 (L): CB 41.754 41.754 42.448 -0.694 RESID 45 (L): H 7.751 7.751 7.502 0.249 RESID 46 (R): N 115.109 115.109 116.177 -1.068 RESID 46 (R): HA 4.428 4.428 4.025 0.403 RESID 46 (R): C 176.822 176.822 175.579 1.243 RESID 46 (R): CA 53.391 53.391 56.576 -3.185 RESID 46 (R): CB 30.594 30.594 27.503 3.091 RESID 46 (R): H 7.953 7.953 7.678 0.275 RESID 47 (R): N 122.194 122.194 125.074 -2.880 RESID 47 (R): HA 3.902 3.902 4.779 -0.877 RESID 47 (R): C 173.997 173.997 175.785 -1.788 RESID 47 (R): CA 53.940 53.940 53.815 0.125 RESID 47 (R): CB 29.566 29.566 30.435 -0.869 RESID 47 (R): H 7.843 7.843 8.597 -0.754 RESID 48 (P): C 176.662 176.662 176.989 -0.327 RESID 48 (P): CA 60.928 60.928 63.914 -2.986 RESID 48 (P): CB 30.997 30.997 32.325 -1.328 RESID 49 (D): N 118.162 118.162 117.187 0.975 RESID 49 (D): HA 4.230 4.230 4.696 -0.466 RESID 49 (D): C 176.693 176.693 175.033 1.660 RESID 49 (D): CA 55.636 55.636 53.983 1.653 RESID 49 (D): CB 39.963 39.963 42.136 -2.173 RESID 49 (D): H 8.392 8.392 8.000 0.392 RESID 50 (N): N 112.476 112.476 116.686 -4.210 RESID 50 (N): HA 4.541 4.541 4.586 -0.045 RESID 50 (N): C 174.429 174.429 173.962 0.467 RESID 50 (N): CA 51.990 51.990 54.096 -2.106 RESID 50 (N): CB 36.092 36.092 38.764 -2.672 RESID 50 (N): H 8.063 8.063 8.464 -0.401 RESID 51 (V): N 124.117 124.117 118.264 5.853 RESID 51 (V): HA 4.221 4.221 4.636 -0.415 RESID 51 (V): C 172.818 172.818 173.921 -1.103 RESID 51 (V): CA 58.169 58.169 60.160 -1.991 RESID 51 (V): CB 32.679 32.679 33.063 -0.384 RESID 51 (V): H 7.481 7.481 7.553 -0.072 RESID 52 (P): HA 3.766 3.766 4.601 -0.835 RESID 52 (P): C 176.467 176.467 175.536 0.931 RESID 52 (P): CA 60.048 60.048 63.556 -3.508 RESID 52 (P): CB 29.084 29.084 32.122 -3.038 RESID 53 (S): N 116.636 116.636 116.048 0.588 RESID 53 (S): HA 4.766 4.766 4.504 0.262 RESID 53 (S): C 173.891 173.891 174.208 -0.317 RESID 53 (S): CA 58.770 58.770 57.538 1.232 RESID 53 (S): CB 62.327 62.327 65.277 -2.950 RESID 53 (S): H 8.633 8.633 8.017 0.616 RESID 54 (H): N 120.570 120.570 115.973 4.597 RESID 54 (H): HA 4.838 4.838 4.208 0.630 RESID 54 (H): C 172.328 172.328 173.955 -1.627 RESID 54 (H): CA 54.734 54.734 57.866 -3.132 RESID 54 (H): CB 28.633 28.633 29.058 -0.425 RESID 54 (H): H 7.535 7.535 8.443 -0.908 RESID 55 (K): N 118.551 118.551 119.915 -1.364 RESID 55 (K): HA 4.407 4.407 4.161 0.246 RESID 55 (K): C 174.168 174.168 174.761 -0.593 RESID 55 (K): CA 53.348 53.348 55.258 -1.910 RESID 55 (K): CB 33.649 33.649 34.416 -0.767 RESID 55 (K): H 8.705 8.705 7.383 1.322 RESID 56 (F): N 124.637 124.637 120.948 3.689 RESID 56 (F): HA 4.616 4.616 4.785 -0.169 RESID 56 (F): C 174.223 174.223 174.898 -0.675 RESID 56 (F): CA 56.190 56.190 57.423 -1.234 RESID 56 (F): CB 36.387 36.387 39.838 -3.451 RESID 56 (F): H 8.945 8.945 8.331 0.614 RESID 57 (H): N 127.585 127.585 119.916 7.669 RESID 57 (H): HA 4.794 4.794 4.855 -0.061 RESID 57 (H): C 172.694 172.694 174.479 -1.785 RESID 57 (H): CA 53.483 53.483 54.583 -1.100 RESID 57 (H): CB 30.798 30.798 31.674 -0.876 RESID 57 (H): H 7.867 7.867 8.124 -0.257 RESID 58 (S): N 117.490 117.490 117.819 -0.329 RESID 58 (S): HA 4.780 4.780 4.784 -0.004 RESID 58 (S): C 176.131 176.131 174.878 1.253 RESID 58 (S): CA 57.243 57.243 58.291 -1.048 RESID 58 (S): CB 63.583 63.583 64.400 -0.817 RESID 58 (S): H 9.345 9.345 8.718 0.627 RESID 59 (S): N 120.126 120.126 122.257 -2.131 RESID 59 (S): HA 4.590 4.590 4.699 -0.109 RESID 59 (S): C 174.912 174.912 174.934 -0.022 RESID 59 (S): CA 56.885 56.885 58.388 -1.503 RESID 59 (S): CB 63.075 63.075 63.663 -0.588 RESID 59 (S): H 9.370 9.370 8.793 0.577 RESID 60 (K): N 120.064 120.064 122.595 -2.531 RESID 60 (K): HA 4.555 4.555 4.735 -0.180 RESID 60 (K): C 173.472 173.472 174.619 -1.147 RESID 60 (K): CA 55.235 55.235 55.725 -0.490 RESID 60 (K): CB 33.127 33.127 34.462 -1.335 RESID 60 (K): H 7.555 7.555 7.710 -0.155 RESID 61 (I): N 121.990 121.990 124.183 -2.193 RESID 61 (I): HA 5.296 5.296 5.066 0.230 RESID 61 (I): C 175.756 175.756 175.788 -0.032 RESID 61 (I): CA 60.014 60.014 59.824 0.190 RESID 61 (I): CB 39.800 39.800 40.288 -0.489 RESID 61 (I): H 8.841 8.841 8.781 0.060 RESID 62 (K): N 124.817 124.817 122.928 1.889 RESID 62 (K): HA 5.598 5.598 5.160 0.438 RESID 62 (K): C 174.282 174.282 174.625 -0.343 RESID 62 (K): CA 53.515 53.515 54.276 -0.761 RESID 62 (K): CB 36.751 36.751 37.084 -0.333 RESID 62 (K): H 9.530 9.530 8.721 0.809 RESID 63 (M): N 121.957 121.957 122.484 -0.527 RESID 63 (M): HA 5.587 5.587 5.091 0.496 RESID 63 (M): C 174.111 174.111 174.360 -0.249 RESID 63 (M): CA 52.843 52.843 54.532 -1.689 RESID 63 (M): CB 37.451 37.451 35.694 1.757 RESID 63 (M): H 10.034 10.034 8.831 1.203 RESID 64 (Y): N 129.415 129.415 128.065 1.350 RESID 64 (Y): HA 3.674 3.674 4.174 -0.500 RESID 64 (Y): C 173.302 173.302 172.988 0.314 RESID 64 (Y): CA 57.562 57.562 57.589 -0.027 RESID 64 (Y): CB 35.197 35.197 39.587 -4.390 RESID 64 (Y): H 8.714 8.714 8.776 -0.062 RESID 65 (D): N 131.284 131.284 127.516 3.768 RESID 65 (D): HA 4.521 4.521 4.726 -0.205 RESID 65 (D): C 176.009 176.009 175.287 0.722 RESID 65 (D): CA 52.015 52.015 52.002 0.013 RESID 65 (D): CB 41.323 41.323 42.617 -1.294 RESID 65 (D): H 8.250 8.250 7.443 0.807 RESID 66 (E): N 125.474 125.474 124.240 1.234 RESID 66 (E): HA 3.740 3.740 3.792 -0.052 RESID 66 (E): C 177.495 177.495 176.923 0.572 RESID 66 (E): CA 57.272 57.272 58.095 -0.823 RESID 66 (E): CB 28.770 28.770 29.206 -0.436 RESID 66 (E): H 8.608 8.608 8.582 0.026 RESID 67 (E): N 119.296 119.296 120.035 -0.739 RESID 67 (E): HA 4.121 4.121 4.147 -0.026 RESID 67 (E): C 178.509 178.509 177.654 0.855 RESID 67 (E): CA 57.122 57.122 58.377 -1.255 RESID 67 (E): CB 28.452 28.452 29.758 -1.306 RESID 67 (E): H 8.264 8.264 8.188 0.076 RESID 68 (L): N 117.038 117.038 115.632 1.406 RESID 68 (L): HA 4.174 4.174 4.624 -0.450 RESID 68 (L): C 176.938 176.938 177.458 -0.520 RESID 68 (L): CA 53.174 53.174 54.643 -1.469 RESID 68 (L): CB 41.976 41.976 42.662 -0.686 RESID 68 (L): H 7.775 7.775 7.475 0.300 RESID 69 (N): N 117.375 117.375 117.418 -0.043 RESID 69 (N): HA 3.943 3.943 4.126 -0.183 RESID 69 (N): CA 53.100 53.100 54.388 -1.288 RESID 69 (N): CB 35.740 35.740 37.675 -1.935 RESID 69 (N): H 8.171 8.171 8.048 0.123 RESID 70 (K): N 113.681 113.681 118.419 -4.738 RESID 70 (K): HA 4.620 4.620 4.726 -0.106 RESID 70 (K): CA 53.634 53.634 54.623 -0.989 RESID 70 (K): CB 35.736 35.736 35.568 0.168 RESID 70 (K): H 7.009 7.009 7.456 -0.447 RESID 71 (W): N 121.885 121.885 124.618 -2.733 RESID 71 (W): HA 5.139 5.139 4.693 0.446 RESID 71 (W): C 176.785 176.785 176.636 0.149 RESID 71 (W): CA 55.751 55.751 58.719 -2.968 RESID 71 (W): CB 28.924 28.924 30.002 -1.078 RESID 71 (W): H 8.783 8.783 8.705 0.078 RESID 72 (V): N 118.730 118.730 120.035 -1.305 RESID 72 (V): HA 4.903 4.903 4.776 0.127 RESID 72 (V): C 175.439 175.439 175.235 0.204 RESID 72 (V): CA 57.816 57.816 59.360 -1.544 RESID 72 (V): CB 34.216 34.216 35.434 -1.218 RESID 72 (V): H 9.692 9.692 8.847 0.845 RESID 73 (D): N 123.194 123.194 121.801 1.393 RESID 73 (D): HA 4.749 4.749 4.748 0.001 RESID 73 (D): CA 55.429 55.429 54.946 0.483 RESID 73 (D): CB 39.838 39.838 41.396 -1.558 RESID 73 (D): H 8.848 8.848 8.382 0.466 RESID 74 (L): N 125.684 125.684 121.605 4.079 RESID 74 (L): HA 4.535 4.535 4.484 0.051 RESID 74 (L): C 174.390 174.390 176.599 -2.209 RESID 74 (L): CA 53.685 53.685 55.234 -1.549 RESID 74 (L): CB 40.346 40.346 42.580 -2.234 RESID 74 (L): H 8.676 8.676 8.360 0.316 RESID 75 (I): N 125.355 125.355 122.830 2.525 RESID 75 (I): HA 4.511 4.511 4.519 -0.008 RESID 75 (I): C 175.804 175.804 175.230 0.574 RESID 75 (I): CA 60.045 60.045 59.579 0.466 RESID 75 (I): CB 39.599 39.599 38.891 0.708 RESID 75 (I): H 9.536 9.536 8.307 1.229 RESID 76 (R): N 120.539 120.539 122.114 -1.575 RESID 76 (R): HA 4.757 4.757 4.625 0.132 RESID 76 (R): C 176.334 176.334 176.138 0.196 RESID 76 (R): CA 54.003 54.003 55.468 -1.465 RESID 76 (R): CB 33.792 33.792 32.167 1.625 RESID 76 (R): H 8.727 8.727 8.566 0.161 RESID 77 (E): N 122.107 122.107 120.809 1.298 RESID 77 (E): HA 3.829 3.829 3.873 -0.044 RESID 77 (E): C 177.281 177.281 175.701 1.580 RESID 77 (E): CA 58.665 58.665 58.879 -0.214 RESID 77 (E): CB 27.456 27.456 29.008 -1.552 RESID 77 (E): H 9.306 9.306 9.173 0.133 RESID 78 (D): N 115.471 115.471 117.452 -1.981 RESID 78 (D): HA 4.787 4.787 4.730 0.057 RESID 78 (D): C 176.922 176.922 175.115 1.807 RESID 78 (D): CA 53.900 53.900 53.750 0.150 RESID 78 (D): CB 38.605 38.605 40.775 -2.170 RESID 78 (D): H 8.116 8.116 8.341 -0.225 RESID 79 (Q): N 116.954 116.954 120.312 -3.358 RESID 79 (Q): HA 4.107 4.107 4.063 0.044 RESID 79 (Q): C 177.179 177.179 177.203 -0.024 RESID 79 (Q): CA 56.684 56.684 58.212 -1.528 RESID 79 (Q): CB 32.030 32.030 29.030 3.000 RESID 79 (Q): H 7.589 7.589 8.095 -0.506 RESID 80 (L): N 114.931 114.931 117.928 -2.997 RESID 80 (L): HA 4.279 4.279 4.526 -0.247 RESID 80 (L): C 176.537 176.537 177.674 -1.137 RESID 80 (L): CA 55.009 55.009 55.692 -0.683 RESID 80 (L): CB 42.590 42.590 42.380 0.210 RESID 80 (L): H 7.525 7.525 8.271 -0.746 RESID 81 (T): N 111.532 111.532 111.911 -0.379 RESID 81 (T): HA 4.798 4.798 4.370 0.428 RESID 81 (T): C 173.632 173.632 172.678 0.954 RESID 81 (T): CA 58.893 58.893 61.354 -2.461 RESID 81 (T): CB 71.124 71.124 69.860 1.264 RESID 81 (T): H 7.243 7.243 7.711 -0.468 RESID 82 (D): N 121.672 121.672 120.434 1.238 RESID 82 (D): HA 3.659 3.659 4.720 -1.061 RESID 82 (D): C 177.139 177.139 175.821 1.318 RESID 82 (D): CA 55.090 55.090 53.785 1.305 RESID 82 (D): CB 40.164 40.164 43.300 -3.136 RESID 82 (D): H 8.434 8.434 8.399 0.035 RESID 83 (Y): N 125.759 125.759 115.956 9.803 RESID 83 (Y): HA 3.536 3.536 4.203 -0.667 RESID 83 (Y): C 175.764 175.764 174.565 1.199 RESID 83 (Y): CA 59.897 59.897 58.395 1.502 RESID 83 (Y): CB 37.491 37.491 35.950 1.541 RESID 83 (Y): H 9.623 9.623 8.133 1.490 RESID 84 (C): N 116.406 116.406 119.098 -2.692 RESID 84 (C): HA 4.572 4.572 4.126 0.446 RESID 84 (C): C 170.458 170.458 174.574 -4.116 RESID 84 (C): CA 56.588 56.588 60.131 -3.543 RESID 84 (C): CB 27.649 27.649 27.509 0.141 RESID 84 (C): H 8.086 8.086 7.732 0.354 RESID 85 (Q): N 119.803 119.803 123.971 -4.168 RESID 85 (Q): HA 4.958 4.958 4.634 0.324 RESID 85 (Q): CA 53.660 53.660 54.842 -1.182 RESID 85 (Q): CB 28.920 28.920 30.685 -1.765 RESID 85 (Q): H 9.336 9.336 8.324 1.012 RESID 86 (L): N 126.206 126.206 124.896 1.310 RESID 86 (L): HA 6.136 6.136 4.783 1.353 RESID 86 (L): CA 51.761 51.761 53.775 -2.014 RESID 86 (L): CB 43.592 43.592 43.882 -0.290 RESID 86 (L): H 9.550 9.550 8.280 1.270 RESID 87 (Y): N 124.878 124.878 125.003 -0.125 RESID 87 (Y): HA 5.193 5.193 4.892 0.301 RESID 87 (Y): C 173.274 173.274 173.401 -0.127 RESID 87 (Y): CA 56.408 56.408 56.956 -0.548 RESID 87 (Y): CB 41.175 41.175 42.626 -1.451 RESID 87 (Y): H 9.704 9.704 8.496 1.208 RESID 88 (V): N 128.251 128.251 124.737 3.514 RESID 88 (V): HA 4.738 4.738 4.603 0.135 RESID 88 (V): C 173.695 173.695 174.309 -0.614 RESID 88 (V): CA 60.442 60.442 60.226 0.216 RESID 88 (V): CB 31.882 31.882 34.257 -2.375 RESID 88 (V): H 8.197 8.197 8.222 -0.025 RESID 89 (F): N 125.336 125.336 126.204 -0.868 RESID 89 (F): HA 4.568 4.568 5.205 -0.637 RESID 89 (F): C 175.594 175.594 174.656 0.938 RESID 89 (F): CA 57.083 57.083 56.912 0.171 RESID 89 (F): CB 40.211 40.211 40.808 -0.597 RESID 89 (F): H 8.857 8.857 9.236 -0.379 RESID 90 (Q): N 118.285 118.285 123.305 -5.020 RESID 90 (Q): HA 5.341 5.341 4.932 0.409 RESID 90 (Q): CA 53.230 53.230 52.611 0.619 RESID 90 (Q): CB 31.523 31.523 33.008 -1.485 RESID 90 (Q): H 8.521 8.521 9.027 -0.506 RESID 91 (P): HA 4.140 4.140 4.630 -0.490 RESID 91 (P): CA 63.355 63.355 62.019 1.336 RESID 91 (P): CB 30.623 30.623 30.503 0.120 RESID 92 (P): C 175.790 175.790 176.036 -0.246 RESID 92 (P): CA 62.085 62.085 62.514 -0.429 RESID 93 (N): N 129.941 129.941 115.959 13.982 RESID 93 (N): HA 4.086 4.086 4.674 -0.588 RESID 93 (N): CA 52.760 52.760 53.617 -0.857 RESID 93 (N): H 7.895 7.895 8.387 -0.492 RESID 94 (E): N 116.822 116.822 120.033 -3.211 RESID 94 (E): HA 4.768 4.768 3.531 1.237 RESID 94 (E): C 176.472 176.472 174.725 1.747 RESID 94 (E): CA 56.442 56.442 54.680 1.762 RESID 94 (E): H 8.154 8.154 7.550 0.604 RESID 95 (W): N 117.276 117.276 123.359 -6.083 RESID 95 (W): HA 4.710 4.710 4.632 0.078 RESID 95 (W): C 178.553 178.553 176.544 2.009 RESID 95 (W): CA 57.790 57.790 56.869 0.921 RESID 95 (W): CB 29.392 29.392 28.854 0.538 RESID 95 (W): H 7.443 7.443 7.094 0.349 RESID 96 (H): N 119.616 119.616 119.487 0.129 RESID 96 (H): HA 4.963 4.963 4.468 0.495 RESID 96 (H): C 175.287 175.287 175.789 -0.502 RESID 96 (H): CA 53.688 53.688 57.837 -4.149 RESID 96 (H): CB 31.404 31.404 29.421 1.983 RESID 96 (H): H 8.578 8.578 7.082 1.496 RESID 97 (K): N 124.949 124.949 121.389 3.560 RESID 97 (K): HA 4.530 4.530 4.533 -0.003 RESID 97 (K): C 175.296 175.296 175.688 -0.392 RESID 97 (K): CA 54.256 54.256 55.581 -1.325 RESID 97 (K): CB 33.260 33.260 34.095 -0.835 RESID 97 (K): H 8.663 8.663 7.766 0.897 RESID 98 (E): N 122.717 122.717 122.021 0.696 RESID 98 (E): HA 4.773 4.773 4.596 0.177 RESID 98 (E): C 176.262 176.262 176.345 -0.083 RESID 98 (E): CA 55.303 55.303 55.617 -0.314 RESID 98 (E): CB 29.037 29.037 31.383 -2.345 RESID 98 (E): H 8.612 8.612 8.496 0.116 RESID 99 (S): N 120.989 120.989 117.975 3.014 RESID 99 (S): HA 4.826 4.826 4.663 0.163 RESID 99 (S): CA 56.283 56.283 57.983 -1.700 RESID 99 (S): CB 66.005 66.005 64.548 1.457 RESID 99 (S): H 8.238 8.238 8.770 -0.532 RESID 100 (Q): N 123.467 123.467 120.620 2.847 RESID 100 (Q): HA 4.781 4.781 4.597 0.184 RESID 100 (Q): C 175.603 175.603 174.946 0.657 RESID 100 (Q): CA 54.576 54.576 55.122 -0.546 RESID 100 (Q): H 8.239 8.239 8.548 -0.309 RESID 101 (K): N 119.556 119.556 117.588 1.968 RESID 101 (K): HA 4.780 4.780 4.532 0.248 RESID 101 (K): C 176.011 176.011 175.944 0.067 RESID 101 (K): CA 56.113 56.113 55.339 0.774 RESID 101 (K): CB 33.508 33.508 34.650 -1.142 RESID 101 (K): H 7.339 7.339 8.134 -0.795 RESID 102 (E): N 120.280 120.280 115.501 4.779 RESID 102 (E): HA 4.044 4.044 3.987 0.057 RESID 102 (E): C 176.058 176.058 175.502 0.556 RESID 102 (E): CA 55.167 55.167 58.359 -3.192 RESID 102 (E): CB 28.974 28.974 28.433 0.541 RESID 102 (E): H 8.506 8.506 9.031 -0.525 RESID 103 (I): N 124.001 124.001 117.497 6.504 RESID 103 (I): HA 3.927 3.927 4.484 -0.557 RESID 103 (I): C 174.491 174.491 174.270 0.221 RESID 103 (I): CA 58.695 58.695 61.578 -2.882 RESID 103 (I): CB 37.060 37.060 37.404 -0.344 RESID 103 (I): H 8.547 8.547 8.135 0.412 RESID 105 (P): HA 4.368 4.368 4.503 -0.135 RESID 105 (P): C 176.720 176.720 176.199 0.521 RESID 105 (P): CA 61.702 61.702 63.425 -1.723 RESID 105 (P): CB 30.859 30.859 32.009 -1.150 RESID 106 (A): N 125.340 125.340 126.619 -1.279 RESID 106 (A): HA 4.047 4.047 4.395 -0.348 RESID 106 (A): C 177.824 177.824 176.146 1.678 RESID 106 (A): CA 51.771 51.771 51.008 0.763 RESID 106 (A): CB 17.804 17.804 19.860 -2.056 RESID 106 (A): H 8.529 8.529 8.010 0.519 RESID 107 (M): N 119.863 119.863 120.997 -1.134 RESID 107 (M): HA 4.975 4.975 4.700 0.275 RESID 107 (M): C 175.822 175.822 175.301 0.521 RESID 107 (M): CA 52.194 52.194 52.928 -0.734 RESID 107 (M): CB 35.703 35.703 35.136 0.567 RESID 107 (M): H 8.513 8.513 8.042 0.471 RESID 108 (K): N 123.688 123.688 121.574 2.114 RESID 108 (K): HA 4.658 4.658 4.416 0.242 RESID 108 (K): C 174.241 174.241 175.337 -1.096 RESID 108 (K): CA 54.057 54.057 55.223 -1.166 RESID 108 (K): CB 30.358 30.358 31.697 -1.339 RESID 108 (K): H 8.741 8.741 8.491 0.250 N HA C CA CB H RESID 3 (F): 3.761 -0.147 -0.603 -0.997 -0.932 0.832 RESID 4 (L): 8.389 0.990 1.323 -0.345 -0.540 0.002 RESID 5 (V): -0.699 -0.235 -0.827 0.212 -0.041 0.160 RESID 6 (Q): 3.593 0.319 0.462 -0.526 -1.184 0.745 RESID 7 (V): 4.262 -0.081 -1.275 -0.775 -1.184 1.486 RESID 8 (A): 1.172 0.730 0.232 -2.493 -0.838 0.303 RESID 9 (A): -4.511 -1.193 0.731 -0.189 -2.136 -0.018 RESID 10 (D): 1.102 -0.389 ----- 1.241 1.395 -0.008 RESID 11 (I): -3.096 -0.671 ----- 4.832 -5.515 0.924 RESID 12 (F): ----- ----- ----- 1.472 1.883 ----- RESID 13 (N): 11.419 ----- 0.544 -1.009 -0.646 0.985 RESID 14 (N): 0.241 0.080 -1.149 -1.346 -1.277 0.217 RESID 15 (K): -0.947 0.185 -0.552 -1.891 -0.828 -0.228 RESID 16 (V): -1.443 -0.133 -0.564 -1.339 -1.121 0.337 RESID 17 (N): -7.246 0.227 0.437 -2.162 -0.917 -1.080 RESID 18 (F): 2.226 1.396 0.362 -4.342 -2.400 1.278 RESID 19 (E): -0.792 0.148 -0.606 -1.813 -0.422 -0.171 RESID 20 (L): -0.367 -0.216 0.144 -1.376 -2.838 0.854 RESID 21 (S): -5.634 0.463 -0.148 -1.910 -1.475 -0.435 RESID 22 (F): 1.298 -0.076 -1.509 0.224 2.013 0.036 RESID 26 (P): ----- ----- -0.842 -1.352 -1.028 ----- RESID 27 (S): -8.771 -0.067 0.530 -1.191 -1.443 -0.299 RESID 28 (I): -2.589 -0.509 ----- 0.657 -2.590 0.595 RESID 29 (S): -7.466 0.220 -0.066 -4.698 1.095 -1.116 RESID 30 (E): 3.113 -0.130 0.835 -0.810 -0.486 0.216 RESID 31 (L): 1.439 -0.175 -0.513 -1.205 -0.459 0.682 RESID 32 (T): 2.407 -0.359 -1.006 1.002 -0.252 0.755 RESID 33 (R): -1.107 0.267 2.108 -0.215 -0.305 0.435 RESID 34 (S): 1.461 0.109 ----- -0.181 -0.909 0.327 RESID 35 (A): 0.500 -0.305 -1.126 -0.578 -2.385 0.656 RESID 36 (E): -1.087 0.489 1.513 0.699 ----- 1.177 RESID 37 (T): 7.649 0.085 -0.802 1.521 -0.575 0.970 RESID 38 (A): -0.943 0.177 0.725 -0.622 -1.914 0.380 RESID 39 (F): 0.075 0.082 1.060 1.422 0.805 1.516 RESID 40 (S): 2.827 0.519 0.307 1.428 -0.286 0.784 RESID 41 (N): 4.577 0.236 0.669 -1.636 -2.583 0.372 RESID 42 (E): 3.834 0.440 ----- -0.755 -1.345 0.546 RESID 43 (I): 0.321 0.416 -0.954 2.473 0.614 1.005 RESID 44 (S): -4.684 -0.011 1.085 -1.085 -1.797 -0.650 RESID 45 (L): -1.904 0.094 2.683 0.229 -0.694 0.249 RESID 46 (R): -1.068 0.403 1.243 -3.185 3.091 0.275 RESID 47 (R): -2.880 -0.877 -1.788 0.125 -0.869 -0.754 RESID 48 (P): ----- ----- -0.327 -2.986 -1.328 ----- RESID 49 (D): 0.975 -0.466 1.660 1.653 -2.173 0.392 RESID 50 (N): -4.210 -0.045 0.467 -2.106 -2.672 -0.401 RESID 51 (V): 5.853 -0.415 -1.103 -1.991 -0.384 -0.072 RESID 52 (P): ----- -0.835 0.931 -3.508 -3.038 ----- RESID 53 (S): 0.588 0.262 -0.317 1.232 -2.950 0.616 RESID 54 (H): 4.597 0.630 -1.627 -3.132 -0.425 -0.908 RESID 55 (K): -1.364 0.246 -0.593 -1.910 -0.767 1.322 RESID 56 (F): 3.689 -0.169 -0.675 -1.234 -3.451 0.614 RESID 57 (H): 7.669 -0.061 -1.785 -1.100 -0.876 -0.257 RESID 58 (S): -0.329 -0.004 1.253 -1.048 -0.817 0.627 RESID 59 (S): -2.131 -0.109 -0.022 -1.503 -0.588 0.577 RESID 60 (K): -2.531 -0.180 -1.147 -0.490 -1.335 -0.155 RESID 61 (I): -2.193 0.230 -0.032 0.190 -0.489 0.060 RESID 62 (K): 1.889 0.438 -0.343 -0.761 -0.333 0.809 RESID 63 (M): -0.527 0.496 -0.249 -1.689 1.757 1.203 RESID 64 (Y): 1.350 -0.500 0.314 -0.027 -4.390 -0.062 RESID 65 (D): 3.768 -0.205 0.722 0.013 -1.294 0.807 RESID 66 (E): 1.234 -0.052 0.572 -0.823 -0.436 0.026 RESID 67 (E): -0.739 -0.026 0.855 -1.255 -1.306 0.076 RESID 68 (L): 1.406 -0.450 -0.520 -1.469 -0.686 0.300 RESID 69 (N): -0.043 -0.183 ----- -1.288 -1.935 0.123 RESID 70 (K): -4.738 -0.106 ----- -0.989 0.168 -0.447 RESID 71 (W): -2.733 0.446 0.149 -2.968 -1.078 0.078 RESID 72 (V): -1.305 0.127 0.204 -1.544 -1.218 0.845 RESID 73 (D): 1.393 0.001 ----- 0.483 -1.558 0.466 RESID 74 (L): 4.079 0.051 -2.209 -1.549 -2.234 0.316 RESID 75 (I): 2.525 -0.008 0.574 0.466 0.708 1.229 RESID 76 (R): -1.575 0.132 0.196 -1.465 1.625 0.161 RESID 77 (E): 1.298 -0.044 1.580 -0.214 -1.552 0.133 RESID 78 (D): -1.981 0.057 1.807 0.150 -2.170 -0.225 RESID 79 (Q): -3.358 0.044 -0.024 -1.528 3.000 -0.506 RESID 80 (L): -2.997 -0.247 -1.137 -0.683 0.210 -0.746 RESID 81 (T): -0.379 0.428 0.954 -2.461 1.264 -0.468 RESID 82 (D): 1.238 -1.061 1.318 1.305 -3.136 0.035 RESID 83 (Y): 9.803 -0.667 1.199 1.502 1.541 1.490 RESID 84 (C): -2.692 0.446 -4.116 -3.543 0.141 0.354 RESID 85 (Q): -4.168 0.324 ----- -1.182 -1.765 1.012 RESID 86 (L): 1.310 1.353 ----- -2.014 -0.290 1.270 RESID 87 (Y): -0.125 0.301 -0.127 -0.548 -1.451 1.208 RESID 88 (V): 3.514 0.135 -0.614 0.216 -2.375 -0.025 RESID 89 (F): -0.868 -0.637 0.938 0.171 -0.597 -0.379 RESID 90 (Q): -5.020 0.409 ----- 0.619 -1.485 -0.506 RESID 91 (P): ----- -0.490 ----- 1.336 0.120 ----- RESID 92 (P): ----- ----- -0.246 -0.429 ----- ----- RESID 93 (N): 13.982 -0.588 ----- -0.857 ----- -0.492 RESID 94 (E): -3.211 1.237 1.747 1.762 ----- 0.604 RESID 95 (W): -6.083 0.078 2.009 0.921 0.538 0.349 RESID 96 (H): 0.129 0.495 -0.502 -4.149 1.983 1.496 RESID 97 (K): 3.560 -0.003 -0.392 -1.325 -0.835 0.897 RESID 98 (E): 0.696 0.177 -0.083 -0.314 -2.345 0.116 RESID 99 (S): 3.014 0.163 ----- -1.700 1.457 -0.532 RESID 100 (Q): 2.847 0.184 0.657 -0.546 ----- -0.309 RESID 101 (K): 1.968 0.248 0.067 0.774 -1.142 -0.795 RESID 102 (E): 4.779 0.057 0.556 -3.192 0.541 -0.525 RESID 103 (I): 6.504 -0.557 0.221 -2.882 -0.344 0.412 RESID 105 (P): ----- -0.135 0.521 -1.723 -1.150 ----- RESID 106 (A): -1.279 -0.348 1.678 0.763 -2.056 0.519 RESID 107 (M): -1.134 0.275 0.521 -0.734 0.567 0.471 RESID 108 (K): 2.114 0.242 -1.096 -1.166 -1.339 0.250 DATA CS_STAT_INFO N RMS: 3.899 ppm Count: 96 Average Difference: -0.514 +/- 3.886 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 98 Average Difference: -0.036 +/- 0.445 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 88 Average Difference: -0.079 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.703 ppm Count: 103 Average Difference: 0.747 +/- 1.538 ppm DATA CS_STAT_INFO CB RMS: 1.678 ppm Count: 98 Average Difference: 0.829 +/- 1.467 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 96 Average Difference: -0.294 +/- 0.620 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 123.641 0.207 RESID 2 (A): HA 4.407 4.407 4.501 -0.094 RESID 2 (A): C 175.678 175.678 176.149 -0.471 RESID 2 (A): CA 51.309 51.309 51.146 0.163 RESID 2 (A): CB 19.171 19.171 20.471 -1.300 RESID 2 (A): H 7.914 7.914 8.141 -0.227 RESID 3 (F): N 124.636 124.636 121.092 3.544 RESID 3 (F): HA 4.605 4.605 4.900 -0.295 RESID 3 (F): C 173.742 173.742 174.426 -0.684 RESID 3 (F): CA 56.250 56.250 57.393 -1.143 RESID 3 (F): CB 39.930 39.930 40.855 -0.925 RESID 3 (F): H 9.060 9.060 8.181 0.879 RESID 4 (L): N 130.373 130.373 121.728 8.645 RESID 4 (L): HA 5.622 5.622 4.704 0.918 RESID 4 (L): C 176.580 176.580 175.148 1.432 RESID 4 (L): CA 52.724 52.724 53.011 -0.287 RESID 4 (L): CB 44.199 44.199 44.872 -0.673 RESID 4 (L): H 8.466 8.466 8.686 -0.220 RESID 5 (V): N 114.967 114.967 114.985 -0.018 RESID 5 (V): HA 4.508 4.508 5.121 -0.613 RESID 5 (V): C 173.306 173.306 174.447 -1.141 RESID 5 (V): CA 59.186 59.186 58.865 0.321 RESID 5 (V): CB 35.148 35.148 35.018 0.130 RESID 5 (V): H 8.750 8.750 8.741 0.009 RESID 6 (Q): N 122.337 122.337 122.032 0.305 RESID 6 (Q): HA 5.235 5.235 5.086 0.149 RESID 6 (Q): C 175.328 175.328 174.909 0.419 RESID 6 (Q): CA 53.721 53.721 54.237 -0.516 RESID 6 (Q): CB 31.301 31.301 32.168 -0.867 RESID 6 (Q): H 8.596 8.596 7.944 0.652 RESID 7 (V): N 119.805 119.805 117.291 2.514 RESID 7 (V): HA 4.719 4.719 4.837 -0.118 RESID 7 (V): C 172.224 172.224 173.637 -1.413 RESID 7 (V): CA 59.154 59.154 59.880 -0.727 RESID 7 (V): CB 33.347 33.347 34.580 -1.233 RESID 7 (V): H 9.634 9.634 8.162 1.472 RESID 8 (A): N 127.863 127.863 126.669 1.194 RESID 8 (A): HA 6.069 6.069 5.103 0.966 RESID 8 (A): C 174.920 174.920 174.771 0.149 RESID 8 (A): CA 48.242 48.242 50.690 -2.448 RESID 8 (A): CB 22.037 22.037 22.764 -0.727 RESID 8 (A): H 8.323 8.323 8.097 0.226 RESID 9 (A): N 115.648 115.648 119.919 -4.271 RESID 9 (A): HA 3.724 3.724 4.882 -1.158 RESID 9 (A): C 175.484 175.484 174.639 0.845 RESID 9 (A): CA 50.127 50.127 50.635 -0.508 RESID 9 (A): CB 20.418 20.418 22.496 -2.078 RESID 9 (A): H 7.931 7.931 7.845 0.086 RESID 10 (D): N 119.695 119.695 119.700 -0.005 RESID 10 (D): HA 4.781 4.781 5.083 -0.302 RESID 10 (D): CA 53.559 53.559 53.514 0.045 RESID 10 (D): CB 42.983 42.983 43.861 -0.878 RESID 10 (D): H 7.800 7.800 7.737 0.063 RESID 11 (I): N 119.990 119.990 125.334 -5.344 RESID 11 (I): HA 3.791 3.791 4.631 -0.840 RESID 11 (I): CA 65.694 65.694 60.337 5.356 RESID 11 (I): CB 36.145 36.145 40.905 -4.760 RESID 11 (I): H 8.601 8.601 7.713 0.888 RESID 12 (F): CA 60.254 60.254 61.584 -1.330 RESID 12 (F): CB 40.503 40.503 38.607 1.896 RESID 13 (N): N 126.142 126.142 115.314 10.828 RESID 13 (N): C 173.971 173.971 173.676 0.295 RESID 13 (N): CA 53.742 53.742 52.952 0.790 RESID 13 (N): CB 37.740 37.740 40.708 -2.968 RESID 13 (N): H 9.637 9.637 8.408 1.229 RESID 14 (N): N 117.599 117.599 119.291 -1.692 RESID 14 (N): HA 5.086 5.086 5.077 0.009 RESID 14 (N): C 172.907 172.907 173.632 -0.725 RESID 14 (N): CA 51.447 51.447 52.883 -1.435 RESID 14 (N): CB 41.145 41.145 42.361 -1.216 RESID 14 (N): H 8.261 8.261 8.309 -0.048 RESID 15 (K): N 123.014 123.014 122.095 0.919 RESID 15 (K): HA 4.814 4.814 4.936 -0.122 RESID 15 (K): C 175.216 175.216 175.385 -0.169 RESID 15 (K): CA 54.230 54.230 54.922 -0.692 RESID 15 (K): CB 31.751 31.751 34.051 -2.300 RESID 15 (K): H 8.350 8.350 8.438 -0.088 RESID 16 (V): N 123.989 123.989 119.705 4.284 RESID 16 (V): HA 4.156 4.156 4.472 -0.316 RESID 16 (V): C 173.177 173.177 174.571 -1.394 RESID 16 (V): CA 59.373 59.373 60.922 -1.550 RESID 16 (V): CB 33.186 33.186 33.805 -0.619 RESID 16 (V): H 8.642 8.642 7.870 0.772 RESID 17 (N): N 119.870 119.870 122.352 -2.482 RESID 17 (N): HA 5.476 5.476 5.116 0.360 RESID 17 (N): C 174.527 174.527 173.417 1.110 RESID 17 (N): CA 50.363 50.363 52.935 -2.572 RESID 17 (N): CB 40.665 40.665 41.785 -1.119 RESID 17 (N): H 7.617 7.617 8.663 -1.046 RESID 18 (F): N 126.021 126.021 122.738 3.283 RESID 18 (F): HA 6.173 6.173 4.874 1.299 RESID 18 (F): C 174.816 174.816 174.248 0.568 RESID 18 (F): CA 52.231 52.231 56.962 -4.731 RESID 18 (F): CB 41.159 41.159 43.853 -2.694 RESID 18 (F): H 9.547 9.547 8.363 1.184 RESID 19 (E): N 121.898 121.898 123.474 -1.576 RESID 19 (E): HA 4.649 4.649 4.621 0.028 RESID 19 (E): C 174.617 174.617 174.794 -0.177 RESID 19 (E): CA 53.842 53.842 55.388 -1.546 RESID 19 (E): CB 30.919 30.919 31.552 -0.633 RESID 19 (E): H 8.404 8.404 8.517 -0.113 RESID 20 (L): N 126.961 126.961 126.065 0.896 RESID 20 (L): HA 4.573 4.573 4.912 -0.339 RESID 20 (L): C 174.463 174.463 174.621 -0.158 RESID 20 (L): CA 52.261 52.261 54.023 -1.762 RESID 20 (L): CB 42.543 42.543 46.200 -3.657 RESID 20 (L): H 9.108 9.108 8.543 0.565 RESID 21 (S): N 113.881 113.881 119.859 -5.978 RESID 21 (S): HA 5.229 5.229 4.751 0.478 RESID 21 (S): C 173.461 173.461 173.866 -0.405 RESID 21 (S): CA 55.146 55.146 57.233 -2.087 RESID 21 (S): CB 64.085 64.085 65.291 -1.206 RESID 21 (S): H 7.709 7.709 8.247 -0.538 RESID 22 (F): N 123.976 123.976 124.297 -0.321 RESID 22 (F): HA 4.996 4.996 4.988 0.008 RESID 22 (F): C 173.453 173.453 175.264 -1.811 RESID 22 (F): CA 54.169 54.169 54.315 -0.146 RESID 22 (F): CB 40.912 40.912 38.667 2.244 RESID 22 (F): H 9.126 9.126 9.159 -0.033 RESID 26 (P): C 174.963 174.963 176.003 -1.040 RESID 26 (P): CA 61.148 61.148 62.578 -1.430 RESID 26 (P): CB 30.808 30.808 31.763 -0.955 RESID 27 (S): N 110.428 110.428 118.395 -7.967 RESID 27 (S): HA 4.506 4.506 4.637 -0.131 RESID 27 (S): C 175.918 175.918 175.316 0.602 RESID 27 (S): CA 55.568 55.568 56.568 -1.000 RESID 27 (S): CB 63.920 63.920 66.043 -2.123 RESID 27 (S): H 7.741 7.741 7.792 -0.051 RESID 28 (I): N 121.549 121.549 124.060 -2.511 RESID 28 (I): HA 3.586 3.586 4.205 -0.619 RESID 28 (I): CA 63.659 63.659 62.906 0.753 RESID 28 (I): CB 34.788 34.788 37.454 -2.666 RESID 28 (I): H 9.182 9.182 8.818 0.364 RESID 29 (S): N 107.809 107.809 115.953 -8.144 RESID 29 (S): HA 4.436 4.436 4.186 0.250 RESID 29 (S): C 176.793 176.793 176.596 0.197 RESID 29 (S): CA 56.264 56.264 61.358 -5.094 RESID 29 (S): CB 63.105 63.105 62.458 0.647 RESID 29 (S): H 7.445 7.445 8.580 -1.135 RESID 30 (E): N 124.633 124.633 120.653 3.980 RESID 30 (E): HA 4.080 4.080 4.133 -0.053 RESID 30 (E): C 179.372 179.372 178.632 0.740 RESID 30 (E): CA 57.998 57.998 58.801 -0.803 RESID 30 (E): CB 28.931 28.931 29.601 -0.670 RESID 30 (E): H 7.890 7.890 7.660 0.230 RESID 31 (L): N 122.222 122.222 120.530 1.692 RESID 31 (L): HA 4.057 4.057 4.309 -0.252 RESID 31 (L): C 177.844 177.844 178.339 -0.495 RESID 31 (L): CA 57.285 57.285 58.315 -1.030 RESID 31 (L): CB 41.171 41.171 41.754 -0.583 RESID 31 (L): H 8.490 8.490 7.766 0.724 RESID 32 (T): N 115.628 115.628 112.566 3.062 RESID 32 (T): HA 3.620 3.620 4.043 -0.423 RESID 32 (T): C 175.673 175.673 176.534 -0.861 RESID 32 (T): CA 67.118 67.118 66.053 1.065 RESID 32 (T): CB 67.904 67.904 68.201 -0.297 RESID 32 (T): H 8.519 8.519 7.674 0.845 RESID 33 (R): N 121.040 121.040 121.876 -0.836 RESID 33 (R): HA 4.278 4.278 4.097 0.181 RESID 33 (R): C 179.408 179.408 177.993 1.415 RESID 33 (R): CA 58.612 58.612 58.737 -0.126 RESID 33 (R): CB 29.372 29.372 28.825 0.547 RESID 33 (R): H 8.052 8.052 7.695 0.357 RESID 34 (S): N 115.412 115.412 115.607 -0.195 RESID 34 (S): HA 4.255 4.255 4.154 0.101 RESID 34 (S): CA 61.152 61.152 61.185 -0.033 RESID 34 (S): CB 62.359 62.359 62.862 -0.503 RESID 34 (S): H 8.112 8.112 7.649 0.463 RESID 35 (A): N 124.071 124.071 123.729 0.342 RESID 35 (A): HA 3.687 3.687 3.995 -0.308 RESID 35 (A): C 177.713 177.713 178.945 -1.232 RESID 35 (A): CA 54.325 54.325 54.865 -0.540 RESID 35 (A): CB 16.006 16.006 18.360 -2.354 RESID 35 (A): H 8.728 8.728 7.812 0.916 RESID 36 (E): N 116.036 116.036 116.821 -0.785 RESID 36 (E): HA 3.855 3.855 3.040 0.815 RESID 36 (E): C 180.382 180.382 178.735 1.647 RESID 36 (E): CA 59.651 59.651 58.733 0.917 RESID 36 (E): H 8.981 8.981 7.766 1.215 RESID 37 (T): N 118.853 118.853 115.757 3.096 RESID 37 (T): HA 3.943 3.943 3.865 0.078 RESID 37 (T): C 175.199 175.199 175.490 -0.291 RESID 37 (T): CA 66.141 66.141 65.904 0.237 RESID 37 (T): CB 67.965 67.965 68.129 -0.164 RESID 37 (T): H 8.317 8.317 7.491 0.826 RESID 38 (A): N 123.902 123.902 124.308 -0.406 RESID 38 (A): HA 3.959 3.959 3.632 0.327 RESID 38 (A): C 180.402 180.402 179.626 0.776 RESID 38 (A): CA 54.058 54.058 54.739 -0.681 RESID 38 (A): CB 16.346 16.346 17.891 -1.545 RESID 38 (A): H 7.567 7.567 7.215 0.352 RESID 39 (F): N 114.925 114.925 115.660 -0.735 RESID 39 (F): HA 4.416 4.416 4.241 0.175 RESID 39 (F): C 179.142 179.142 177.982 1.160 RESID 39 (F): CA 59.045 59.045 57.701 1.344 RESID 39 (F): CB 38.009 38.009 37.276 0.733 RESID 39 (F): H 8.508 8.508 7.446 1.062 RESID 40 (S): N 118.703 118.703 115.266 3.437 RESID 40 (S): HA 4.388 4.388 3.443 0.945 RESID 40 (S): C 176.669 176.669 176.520 0.149 RESID 40 (S): CA 62.659 62.659 61.245 1.414 RESID 40 (S): CB 61.809 61.809 61.793 0.016 RESID 40 (S): H 8.736 8.736 7.947 0.789 RESID 41 (N): N 124.178 124.178 120.549 3.629 RESID 41 (N): HA 4.511 4.511 4.402 0.109 RESID 41 (N): C 177.569 177.569 177.430 0.139 RESID 41 (N): CA 54.704 54.704 55.617 -0.913 RESID 41 (N): CB 35.564 35.564 37.912 -2.348 RESID 41 (N): H 8.303 8.303 7.799 0.504 RESID 42 (E): N 124.062 124.062 120.011 4.051 RESID 42 (E): HA 4.500 4.500 4.095 0.405 RESID 42 (E): CA 58.133 58.133 58.777 -0.644 RESID 42 (E): CB 28.179 28.179 29.543 -1.364 RESID 42 (E): H 8.026 8.026 7.456 0.570 RESID 43 (I): N 119.669 119.669 119.037 0.632 RESID 43 (I): HA 4.314 4.314 4.038 0.276 RESID 43 (I): C 177.564 177.564 178.401 -0.837 RESID 43 (I): CA 65.865 65.865 63.383 2.482 RESID 43 (I): CB 37.377 37.377 36.943 0.434 RESID 43 (I): H 8.592 8.592 7.986 0.606 RESID 44 (S): N 112.036 112.036 116.177 -4.141 RESID 44 (S): HA 4.144 4.144 4.083 0.061 RESID 44 (S): C 176.824 176.824 176.666 0.158 RESID 44 (S): CA 60.378 60.378 61.028 -0.650 RESID 44 (S): CB 60.909 60.909 63.041 -2.132 RESID 44 (S): H 7.747 7.747 8.171 -0.424 RESID 45 (L): N 119.868 119.868 121.107 -1.239 RESID 45 (L): HA 4.217 4.217 4.210 0.007 RESID 45 (L): C 179.322 179.322 177.056 2.266 RESID 45 (L): CA 56.083 56.083 56.819 -0.736 RESID 45 (L): CB 41.754 41.754 42.615 -0.861 RESID 45 (L): H 7.751 7.751 7.263 0.487 RESID 46 (R): N 115.109 115.109 117.734 -2.625 RESID 46 (R): HA 4.428 4.428 4.493 -0.065 RESID 46 (R): C 176.822 176.822 174.990 1.832 RESID 46 (R): CA 53.391 53.391 54.480 -1.089 RESID 46 (R): CB 30.594 30.594 29.400 1.194 RESID 46 (R): H 7.953 7.953 7.464 0.489 RESID 47 (R): N 122.194 122.194 122.057 0.137 RESID 47 (R): HA 3.902 3.902 4.627 -0.725 RESID 47 (R): C 173.997 173.997 175.273 -1.276 RESID 47 (R): CA 53.940 53.940 53.628 0.312 RESID 47 (R): CB 29.566 29.566 28.985 0.581 RESID 47 (R): H 7.843 7.843 7.843 0.000 RESID 48 (P): C 176.662 176.662 175.823 0.839 RESID 48 (P): CA 60.928 60.928 63.026 -2.098 RESID 48 (P): CB 30.997 30.997 30.612 0.385 RESID 49 (D): N 118.162 118.162 123.101 -4.939 RESID 49 (D): HA 4.230 4.230 4.699 -0.469 RESID 49 (D): C 176.693 176.693 175.981 0.712 RESID 49 (D): CA 55.636 55.636 54.090 1.546 RESID 49 (D): CB 39.963 39.963 41.244 -1.281 RESID 49 (D): H 8.392 8.392 8.100 0.292 RESID 50 (N): N 112.476 112.476 116.630 -4.154 RESID 50 (N): HA 4.541 4.541 4.583 -0.042 RESID 50 (N): C 174.429 174.429 173.947 0.482 RESID 50 (N): CA 51.990 51.990 53.704 -1.714 RESID 50 (N): CB 36.092 36.092 38.593 -2.501 RESID 50 (N): H 8.063 8.063 8.263 -0.200 RESID 51 (V): N 124.117 124.117 120.763 3.354 RESID 51 (V): HA 4.221 4.221 4.616 -0.395 RESID 51 (V): C 172.818 172.818 173.855 -1.037 RESID 51 (V): CA 58.169 58.169 59.769 -1.600 RESID 51 (V): CB 32.679 32.679 32.225 0.454 RESID 51 (V): H 7.481 7.481 8.028 -0.547 RESID 52 (P): HA 3.766 3.766 4.607 -0.841 RESID 52 (P): C 176.467 176.467 175.368 1.099 RESID 52 (P): CA 60.048 60.048 62.938 -2.890 RESID 52 (P): CB 29.084 29.084 32.230 -3.146 RESID 53 (S): N 116.636 116.636 116.541 0.095 RESID 53 (S): HA 4.766 4.766 4.329 0.437 RESID 53 (S): C 173.891 173.891 175.009 -1.118 RESID 53 (S): CA 58.770 58.770 58.431 0.339 RESID 53 (S): CB 62.327 62.327 63.275 -0.948 RESID 53 (S): H 8.633 8.633 8.094 0.539 RESID 54 (H): N 120.570 120.570 119.571 0.999 RESID 54 (H): HA 4.838 4.838 4.213 0.625 RESID 54 (H): C 172.328 172.328 174.843 -2.515 RESID 54 (H): CA 54.734 54.734 58.074 -3.340 RESID 54 (H): CB 28.633 28.633 28.704 -0.071 RESID 54 (H): H 7.535 7.535 8.276 -0.741 RESID 55 (K): N 118.551 118.551 121.882 -3.331 RESID 55 (K): HA 4.407 4.407 4.073 0.334 RESID 55 (K): C 174.168 174.168 175.069 -0.901 RESID 55 (K): CA 53.348 53.348 55.629 -2.280 RESID 55 (K): CB 33.649 33.649 34.489 -0.840 RESID 55 (K): H 8.705 8.705 7.943 0.762 RESID 56 (F): N 124.637 124.637 121.395 3.242 RESID 56 (F): HA 4.616 4.616 4.936 -0.320 RESID 56 (F): C 174.223 174.223 175.030 -0.807 RESID 56 (F): CA 56.190 56.190 56.542 -0.352 RESID 56 (F): CB 36.387 36.387 39.688 -3.301 RESID 56 (F): H 8.945 8.945 7.719 1.226 RESID 57 (H): N 127.585 127.585 121.853 5.732 RESID 57 (H): HA 4.794 4.794 5.204 -0.410 RESID 57 (H): C 172.694 172.694 174.583 -1.889 RESID 57 (H): CA 53.483 53.483 54.229 -0.746 RESID 57 (H): CB 30.798 30.798 32.016 -1.218 RESID 57 (H): H 7.867 7.867 8.320 -0.453 RESID 58 (S): N 117.490 117.490 118.707 -1.217 RESID 58 (S): HA 4.780 4.780 4.802 -0.022 RESID 58 (S): C 176.131 176.131 174.311 1.820 RESID 58 (S): CA 57.243 57.243 59.078 -1.835 RESID 58 (S): CB 63.583 63.583 64.107 -0.524 RESID 58 (S): H 9.345 9.345 8.788 0.557 RESID 59 (S): N 120.126 120.126 122.218 -2.092 RESID 59 (S): HA 4.590 4.590 4.687 -0.097 RESID 59 (S): C 174.912 174.912 175.006 -0.094 RESID 59 (S): CA 56.885 56.885 58.560 -1.675 RESID 59 (S): CB 63.075 63.075 63.951 -0.876 RESID 59 (S): H 9.370 9.370 9.034 0.336 RESID 60 (K): N 120.064 120.064 122.863 -2.799 RESID 60 (K): HA 4.555 4.555 4.729 -0.174 RESID 60 (K): C 173.472 173.472 174.512 -1.040 RESID 60 (K): CA 55.235 55.235 55.710 -0.475 RESID 60 (K): CB 33.127 33.127 34.404 -1.277 RESID 60 (K): H 7.555 7.555 7.668 -0.113 RESID 61 (I): N 121.990 121.990 125.126 -3.136 RESID 61 (I): HA 5.296 5.296 5.054 0.242 RESID 61 (I): C 175.756 175.756 175.457 0.299 RESID 61 (I): CA 60.014 60.014 60.081 -0.067 RESID 61 (I): CB 39.800 39.800 40.247 -0.447 RESID 61 (I): H 8.841 8.841 8.797 0.044 RESID 62 (K): N 124.817 124.817 123.392 1.425 RESID 62 (K): HA 5.598 5.598 5.080 0.518 RESID 62 (K): C 174.282 174.282 174.787 -0.505 RESID 62 (K): CA 53.515 53.515 54.347 -0.832 RESID 62 (K): CB 36.751 36.751 36.527 0.224 RESID 62 (K): H 9.530 9.530 8.650 0.879 RESID 63 (M): N 121.957 121.957 123.063 -1.106 RESID 63 (M): HA 5.587 5.587 5.045 0.542 RESID 63 (M): C 174.111 174.111 174.115 -0.004 RESID 63 (M): CA 52.843 52.843 54.584 -1.741 RESID 63 (M): CB 37.451 37.451 35.915 1.536 RESID 63 (M): H 10.034 10.034 9.222 0.812 RESID 64 (Y): N 129.415 129.415 128.885 0.530 RESID 64 (Y): HA 3.674 3.674 4.261 -0.587 RESID 64 (Y): C 173.302 173.302 173.144 0.158 RESID 64 (Y): CA 57.562 57.562 57.474 0.088 RESID 64 (Y): CB 35.197 35.197 39.899 -4.702 RESID 64 (Y): H 8.714 8.714 9.018 -0.304 RESID 65 (D): N 131.284 131.284 126.887 4.397 RESID 65 (D): HA 4.521 4.521 4.818 -0.297 RESID 65 (D): C 176.009 176.009 175.224 0.785 RESID 65 (D): CA 52.015 52.015 52.908 -0.894 RESID 65 (D): CB 41.323 41.323 43.796 -2.473 RESID 65 (D): H 8.250 8.250 7.365 0.885 RESID 66 (E): N 125.474 125.474 122.603 2.871 RESID 66 (E): HA 3.740 3.740 3.934 -0.194 RESID 66 (E): C 177.495 177.495 176.954 0.541 RESID 66 (E): CA 57.272 57.272 59.026 -1.754 RESID 66 (E): CB 28.770 28.770 29.845 -1.075 RESID 66 (E): H 8.608 8.608 8.717 -0.109 RESID 67 (E): N 119.296 119.296 118.243 1.053 RESID 67 (E): HA 4.121 4.121 4.100 0.021 RESID 67 (E): C 178.509 178.509 177.560 0.949 RESID 67 (E): CA 57.122 57.122 58.164 -1.042 RESID 67 (E): CB 28.452 28.452 29.393 -0.941 RESID 67 (E): H 8.264 8.264 8.325 -0.061 RESID 68 (L): N 117.038 117.038 114.435 2.603 RESID 68 (L): HA 4.174 4.174 4.617 -0.444 RESID 68 (L): C 176.938 176.938 176.992 -0.054 RESID 68 (L): CA 53.174 53.174 54.260 -1.086 RESID 68 (L): CB 41.976 41.976 42.637 -0.661 RESID 68 (L): H 7.775 7.775 7.382 0.393 RESID 69 (N): N 117.375 117.375 115.859 1.516 RESID 69 (N): HA 3.943 3.943 4.177 -0.234 RESID 69 (N): CA 53.100 53.100 54.394 -1.294 RESID 69 (N): CB 35.740 35.740 37.782 -2.042 RESID 69 (N): H 8.171 8.171 7.743 0.428 RESID 70 (K): N 113.681 113.681 116.682 -3.001 RESID 70 (K): HA 4.620 4.620 4.680 -0.060 RESID 70 (K): CA 53.634 53.634 54.463 -0.829 RESID 70 (K): CB 35.736 35.736 35.891 -0.155 RESID 70 (K): H 7.009 7.009 7.219 -0.210 RESID 71 (W): N 121.885 121.885 122.816 -0.931 RESID 71 (W): HA 5.139 5.139 4.848 0.291 RESID 71 (W): C 176.785 176.785 176.676 0.109 RESID 71 (W): CA 55.751 55.751 58.529 -2.778 RESID 71 (W): CB 28.924 28.924 29.965 -1.041 RESID 71 (W): H 8.783 8.783 8.626 0.157 RESID 72 (V): N 118.730 118.730 122.570 -3.840 RESID 72 (V): HA 4.903 4.903 4.793 0.110 RESID 72 (V): C 175.439 175.439 174.693 0.746 RESID 72 (V): CA 57.816 57.816 59.371 -1.555 RESID 72 (V): CB 34.216 34.216 35.435 -1.219 RESID 72 (V): H 9.692 9.692 8.957 0.735 RESID 73 (D): N 123.194 123.194 123.130 0.064 RESID 73 (D): HA 4.749 4.749 4.648 0.101 RESID 73 (D): CA 55.429 55.429 54.167 1.262 RESID 73 (D): CB 39.838 39.838 41.736 -1.898 RESID 73 (D): H 8.848 8.848 8.333 0.515 RESID 74 (L): N 125.684 125.684 120.112 5.572 RESID 74 (L): HA 4.535 4.535 4.555 -0.020 RESID 74 (L): C 174.390 174.390 176.450 -2.060 RESID 74 (L): CA 53.685 53.685 54.988 -1.303 RESID 74 (L): CB 40.346 40.346 42.684 -2.338 RESID 74 (L): H 8.676 8.676 8.434 0.242 RESID 75 (I): N 125.355 125.355 125.141 0.214 RESID 75 (I): HA 4.511 4.511 4.422 0.089 RESID 75 (I): C 175.804 175.804 175.697 0.107 RESID 75 (I): CA 60.045 60.045 59.721 0.324 RESID 75 (I): CB 39.599 39.599 39.401 0.198 RESID 75 (I): H 9.536 9.536 8.490 1.046 RESID 76 (R): N 120.539 120.539 121.280 -0.741 RESID 76 (R): HA 4.757 4.757 4.514 0.243 RESID 76 (R): C 176.334 176.334 176.034 0.300 RESID 76 (R): CA 54.003 54.003 55.133 -1.130 RESID 76 (R): CB 33.792 33.792 31.916 1.876 RESID 76 (R): H 8.727 8.727 8.349 0.378 RESID 77 (E): N 122.107 122.107 119.615 2.492 RESID 77 (E): HA 3.829 3.829 3.972 -0.143 RESID 77 (E): C 177.281 177.281 175.501 1.780 RESID 77 (E): CA 58.665 58.665 58.605 0.060 RESID 77 (E): CB 27.456 27.456 29.168 -1.712 RESID 77 (E): H 9.306 9.306 9.223 0.083 RESID 78 (D): N 115.471 115.471 117.222 -1.751 RESID 78 (D): HA 4.787 4.787 4.750 0.037 RESID 78 (D): C 176.922 176.922 177.345 -0.423 RESID 78 (D): CA 53.900 53.900 53.794 0.106 RESID 78 (D): CB 38.605 38.605 40.608 -2.003 RESID 78 (D): H 8.116 8.116 8.177 -0.061 RESID 79 (Q): N 116.954 116.954 118.071 -1.117 RESID 79 (Q): HA 4.107 4.107 4.120 -0.013 RESID 79 (Q): C 177.179 177.179 175.921 1.258 RESID 79 (Q): CA 56.684 56.684 57.924 -1.240 RESID 79 (Q): CB 32.030 32.030 27.735 4.295 RESID 79 (Q): H 7.589 7.589 8.392 -0.803 RESID 80 (L): N 114.931 114.931 112.882 2.049 RESID 80 (L): HA 4.279 4.279 4.716 -0.437 RESID 80 (L): C 176.537 176.537 176.823 -0.286 RESID 80 (L): CA 55.009 55.009 53.854 1.155 RESID 80 (L): CB 42.590 42.590 41.625 0.965 RESID 80 (L): H 7.525 7.525 7.450 0.075 RESID 81 (T): N 111.532 111.532 117.461 -5.929 RESID 81 (T): HA 4.798 4.798 4.031 0.767 RESID 81 (T): C 173.632 173.632 174.727 -1.095 RESID 81 (T): CA 58.893 58.893 64.719 -5.826 RESID 81 (T): CB 71.124 71.124 69.443 1.681 RESID 81 (T): H 7.243 7.243 7.401 -0.158 RESID 82 (D): N 121.672 121.672 127.274 -5.602 RESID 82 (D): HA 3.659 3.659 3.794 -0.135 RESID 82 (D): C 177.139 177.139 174.895 2.244 RESID 82 (D): CA 55.090 55.090 55.160 -0.070 RESID 82 (D): CB 40.164 40.164 39.999 0.165 RESID 82 (D): H 8.434 8.434 8.735 -0.301 RESID 83 (Y): N 125.759 125.759 110.711 15.048 RESID 83 (Y): HA 3.536 3.536 4.166 -0.630 RESID 83 (Y): C 175.764 175.764 176.277 -0.513 RESID 83 (Y): CA 59.897 59.897 58.490 1.407 RESID 83 (Y): CB 37.491 37.491 35.472 2.019 RESID 83 (Y): H 9.623 9.623 7.462 2.161 RESID 84 (C): N 116.406 116.406 118.759 -2.353 RESID 84 (C): HA 4.572 4.572 3.942 0.630 RESID 84 (C): C 170.458 170.458 174.153 -3.695 RESID 84 (C): CA 56.588 56.588 61.099 -4.511 RESID 84 (C): CB 27.649 27.649 27.074 0.575 RESID 84 (C): H 8.086 8.086 7.818 0.268 RESID 85 (Q): N 119.803 119.803 123.481 -3.678 RESID 85 (Q): HA 4.958 4.958 4.560 0.398 RESID 85 (Q): CA 53.660 53.660 55.150 -1.490 RESID 85 (Q): CB 28.920 28.920 30.135 -1.215 RESID 85 (Q): H 9.336 9.336 8.285 1.051 RESID 86 (L): N 126.206 126.206 125.825 0.381 RESID 86 (L): HA 6.136 6.136 4.885 1.251 RESID 86 (L): CA 51.761 51.761 54.100 -2.339 RESID 86 (L): CB 43.592 43.592 44.511 -0.919 RESID 86 (L): H 9.550 9.550 8.287 1.263 RESID 87 (Y): N 124.878 124.878 124.532 0.346 RESID 87 (Y): HA 5.193 5.193 4.932 0.261 RESID 87 (Y): C 173.274 173.274 173.387 -0.113 RESID 87 (Y): CA 56.408 56.408 56.906 -0.498 RESID 87 (Y): CB 41.175 41.175 42.577 -1.402 RESID 87 (Y): H 9.704 9.704 8.431 1.273 RESID 88 (V): N 128.251 128.251 125.072 3.179 RESID 88 (V): HA 4.738 4.738 4.367 0.371 RESID 88 (V): C 173.695 173.695 174.454 -0.759 RESID 88 (V): CA 60.442 60.442 61.215 -0.773 RESID 88 (V): CB 31.882 31.882 33.876 -1.994 RESID 88 (V): H 8.197 8.197 7.935 0.262 RESID 89 (F): N 125.336 125.336 127.568 -2.232 RESID 89 (F): HA 4.568 4.568 4.923 -0.355 RESID 89 (F): C 175.594 175.594 174.510 1.084 RESID 89 (F): CA 57.083 57.083 57.370 -0.287 RESID 89 (F): CB 40.211 40.211 40.983 -0.772 RESID 89 (F): H 8.857 8.857 9.163 -0.306 RESID 90 (Q): N 118.285 118.285 121.900 -3.615 RESID 90 (Q): HA 5.341 5.341 4.914 0.427 RESID 90 (Q): CA 53.230 53.230 52.942 0.288 RESID 90 (Q): CB 31.523 31.523 32.752 -1.228 RESID 90 (Q): H 8.521 8.521 8.066 0.455 RESID 91 (P): HA 4.140 4.140 4.231 -0.091 RESID 91 (P): CA 63.355 63.355 63.300 0.055 RESID 91 (P): CB 30.623 30.623 30.725 -0.102 RESID 92 (P): C 175.790 175.790 176.788 -0.998 RESID 92 (P): CA 62.085 62.085 62.010 0.075 RESID 93 (N): N 129.941 129.941 118.137 11.804 RESID 93 (N): HA 4.086 4.086 4.710 -0.624 RESID 93 (N): CA 52.760 52.760 52.128 0.632 RESID 93 (N): H 7.895 7.895 8.331 -0.436 RESID 94 (E): N 116.822 116.822 118.776 -1.954 RESID 94 (E): HA 4.768 4.768 4.109 0.659 RESID 94 (E): C 176.472 176.472 177.558 -1.086 RESID 94 (E): CA 56.442 56.442 54.946 1.496 RESID 94 (E): H 8.154 8.154 8.221 -0.067 RESID 95 (W): N 117.276 117.276 118.793 -1.517 RESID 95 (W): HA 4.710 4.710 4.536 0.174 RESID 95 (W): C 178.553 178.553 176.231 2.322 RESID 95 (W): CA 57.790 57.790 57.834 -0.044 RESID 95 (W): CB 29.392 29.392 28.957 0.435 RESID 95 (W): H 7.443 7.443 7.139 0.304 RESID 96 (H): N 119.616 119.616 115.028 4.588 RESID 96 (H): HA 4.963 4.963 4.507 0.456 RESID 96 (H): C 175.287 175.287 175.864 -0.577 RESID 96 (H): CA 53.688 53.688 56.525 -2.837 RESID 96 (H): CB 31.404 31.404 28.691 2.713 RESID 96 (H): H 8.578 8.578 7.306 1.272 RESID 97 (K): N 124.949 124.949 121.282 3.667 RESID 97 (K): HA 4.530 4.530 4.367 0.163 RESID 97 (K): C 175.296 175.296 176.398 -1.102 RESID 97 (K): CA 54.256 54.256 56.509 -2.253 RESID 97 (K): CB 33.260 33.260 33.134 0.126 RESID 97 (K): H 8.663 8.663 7.480 1.183 RESID 98 (E): N 122.717 122.717 122.668 0.049 RESID 98 (E): HA 4.773 4.773 4.569 0.204 RESID 98 (E): C 176.262 176.262 176.456 -0.194 RESID 98 (E): CA 55.303 55.303 55.729 -0.426 RESID 98 (E): CB 29.037 29.037 31.580 -2.543 RESID 98 (E): H 8.612 8.612 8.555 0.057 RESID 99 (S): N 120.989 120.989 117.351 3.638 RESID 99 (S): HA 4.826 4.826 4.619 0.207 RESID 99 (S): CA 56.283 56.283 58.109 -1.826 RESID 99 (S): CB 66.005 66.005 64.058 1.947 RESID 99 (S): H 8.238 8.238 8.251 -0.013 RESID 100 (Q): N 123.467 123.467 120.966 2.501 RESID 100 (Q): HA 4.781 4.781 4.496 0.285 RESID 100 (Q): C 175.603 175.603 174.316 1.287 RESID 100 (Q): CA 54.576 54.576 55.491 -0.915 RESID 100 (Q): H 8.239 8.239 8.409 -0.170 RESID 101 (K): N 119.556 119.556 122.831 -3.275 RESID 101 (K): HA 4.780 4.780 4.615 0.165 RESID 101 (K): C 176.011 176.011 175.955 0.056 RESID 101 (K): CA 56.113 56.113 55.603 0.510 RESID 101 (K): CB 33.508 33.508 33.995 -0.486 RESID 101 (K): H 7.339 7.339 8.455 -1.116 RESID 102 (E): N 120.280 120.280 119.722 0.558 RESID 102 (E): HA 4.044 4.044 3.974 0.070 RESID 102 (E): C 176.058 176.058 175.403 0.655 RESID 102 (E): CA 55.167 55.167 57.230 -2.063 RESID 102 (E): CB 28.974 28.974 29.445 -0.471 RESID 102 (E): H 8.506 8.506 8.638 -0.132 RESID 103 (I): N 124.001 124.001 122.743 1.258 RESID 103 (I): HA 3.927 3.927 4.337 -0.410 RESID 103 (I): C 174.491 174.491 174.999 -0.508 RESID 103 (I): CA 58.695 58.695 58.537 0.158 RESID 103 (I): CB 37.060 37.060 39.088 -2.028 RESID 103 (I): H 8.547 8.547 7.867 0.680 RESID 105 (P): HA 4.368 4.368 4.306 0.062 RESID 105 (P): C 176.720 176.720 175.794 0.926 RESID 105 (P): CA 61.702 61.702 62.625 -0.923 RESID 105 (P): CB 30.859 30.859 32.142 -1.283 RESID 106 (A): N 125.340 125.340 127.701 -2.361 RESID 106 (A): HA 4.047 4.047 4.526 -0.479 RESID 106 (A): C 177.824 177.824 176.110 1.714 RESID 106 (A): CA 51.771 51.771 51.087 0.684 RESID 106 (A): CB 17.804 17.804 20.935 -3.131 RESID 106 (A): H 8.529 8.529 7.927 0.602 RESID 107 (M): N 119.863 119.863 119.066 0.797 RESID 107 (M): HA 4.975 4.975 4.800 0.175 RESID 107 (M): C 175.822 175.822 176.267 -0.445 RESID 107 (M): CA 52.194 52.194 52.408 -0.214 RESID 107 (M): CB 35.703 35.703 34.543 1.160 RESID 107 (M): H 8.513 8.513 8.238 0.275 RESID 108 (K): N 123.688 123.688 121.883 1.805 RESID 108 (K): HA 4.658 4.658 4.574 0.084 RESID 108 (K): C 174.241 174.241 175.485 -1.244 RESID 108 (K): CA 54.057 54.057 55.261 -1.204 RESID 108 (K): CB 30.358 30.358 31.922 -1.564 RESID 108 (K): H 8.741 8.741 8.642 0.099 N HA C CA CB H RESID 3 (F): 3.544 -0.295 -0.684 -1.143 -0.925 0.879 RESID 4 (L): 8.645 0.918 1.432 -0.287 -0.673 -0.220 RESID 5 (V): -0.018 -0.613 -1.141 0.321 0.130 0.009 RESID 6 (Q): 0.305 0.149 0.419 -0.516 -0.867 0.652 RESID 7 (V): 2.514 -0.118 -1.413 -0.727 -1.233 1.472 RESID 8 (A): 1.194 0.966 0.149 -2.448 -0.727 0.226 RESID 9 (A): -4.271 -1.158 0.845 -0.508 -2.078 0.086 RESID 10 (D): -0.005 -0.302 ----- 0.045 -0.878 0.063 RESID 11 (I): -5.344 -0.840 ----- 5.356 -4.760 0.888 RESID 12 (F): ----- ----- ----- -1.330 1.896 ----- RESID 13 (N): 10.828 ----- 0.295 0.790 -2.968 1.229 RESID 14 (N): -1.692 0.009 -0.725 -1.435 -1.216 -0.048 RESID 15 (K): 0.919 -0.122 -0.169 -0.692 -2.300 -0.088 RESID 16 (V): 4.284 -0.316 -1.394 -1.550 -0.619 0.772 RESID 17 (N): -2.482 0.360 1.110 -2.572 -1.119 -1.046 RESID 18 (F): 3.283 1.299 0.568 -4.731 -2.694 1.184 RESID 19 (E): -1.576 0.028 -0.177 -1.546 -0.633 -0.113 RESID 20 (L): 0.896 -0.339 -0.158 -1.762 -3.657 0.565 RESID 21 (S): -5.978 0.478 -0.405 -2.087 -1.206 -0.538 RESID 22 (F): -0.321 0.008 -1.811 -0.146 2.244 -0.033 RESID 26 (P): ----- ----- -1.040 -1.430 -0.955 ----- RESID 27 (S): -7.967 -0.131 0.602 -1.000 -2.123 -0.051 RESID 28 (I): -2.511 -0.619 ----- 0.753 -2.666 0.364 RESID 29 (S): -8.144 0.250 0.197 -5.094 0.647 -1.135 RESID 30 (E): 3.980 -0.053 0.740 -0.803 -0.670 0.230 RESID 31 (L): 1.692 -0.252 -0.495 -1.030 -0.583 0.724 RESID 32 (T): 3.062 -0.423 -0.861 1.065 -0.297 0.845 RESID 33 (R): -0.836 0.181 1.415 -0.126 0.547 0.357 RESID 34 (S): -0.195 0.101 ----- -0.033 -0.503 0.463 RESID 35 (A): 0.342 -0.308 -1.232 -0.540 -2.354 0.916 RESID 36 (E): -0.785 0.815 1.647 0.917 ----- 1.215 RESID 37 (T): 3.096 0.078 -0.291 0.237 -0.164 0.826 RESID 38 (A): -0.406 0.327 0.776 -0.681 -1.545 0.352 RESID 39 (F): -0.735 0.175 1.160 1.344 0.733 1.062 RESID 40 (S): 3.437 0.945 0.149 1.414 0.016 0.789 RESID 41 (N): 3.629 0.109 0.139 -0.913 -2.348 0.504 RESID 42 (E): 4.051 0.405 ----- -0.644 -1.364 0.570 RESID 43 (I): 0.632 0.276 -0.837 2.482 0.434 0.606 RESID 44 (S): -4.141 0.061 0.158 -0.650 -2.132 -0.424 RESID 45 (L): -1.239 0.007 2.266 -0.736 -0.861 0.487 RESID 46 (R): -2.625 -0.065 1.832 -1.089 1.194 0.489 RESID 47 (R): 0.137 -0.725 -1.276 0.312 0.581 0.000 RESID 48 (P): ----- ----- 0.839 -2.098 0.385 ----- RESID 49 (D): -4.939 -0.469 0.712 1.546 -1.281 0.292 RESID 50 (N): -4.154 -0.042 0.482 -1.714 -2.501 -0.200 RESID 51 (V): 3.354 -0.395 -1.037 -1.600 0.454 -0.547 RESID 52 (P): ----- -0.841 1.099 -2.890 -3.146 ----- RESID 53 (S): 0.095 0.437 -1.118 0.339 -0.948 0.539 RESID 54 (H): 0.999 0.625 -2.515 -3.340 -0.071 -0.741 RESID 55 (K): -3.331 0.334 -0.901 -2.280 -0.840 0.762 RESID 56 (F): 3.242 -0.320 -0.807 -0.352 -3.301 1.226 RESID 57 (H): 5.732 -0.410 -1.889 -0.746 -1.218 -0.453 RESID 58 (S): -1.217 -0.022 1.820 -1.835 -0.524 0.557 RESID 59 (S): -2.092 -0.097 -0.094 -1.675 -0.876 0.336 RESID 60 (K): -2.799 -0.174 -1.040 -0.475 -1.277 -0.113 RESID 61 (I): -3.136 0.242 0.299 -0.067 -0.447 0.044 RESID 62 (K): 1.425 0.518 -0.505 -0.832 0.224 0.879 RESID 63 (M): -1.106 0.542 -0.004 -1.741 1.536 0.812 RESID 64 (Y): 0.530 -0.587 0.158 0.088 -4.702 -0.304 RESID 65 (D): 4.397 -0.297 0.785 -0.894 -2.473 0.885 RESID 66 (E): 2.871 -0.194 0.541 -1.754 -1.075 -0.109 RESID 67 (E): 1.053 0.021 0.949 -1.042 -0.941 -0.061 RESID 68 (L): 2.603 -0.444 -0.054 -1.086 -0.661 0.393 RESID 69 (N): 1.516 -0.234 ----- -1.294 -2.042 0.428 RESID 70 (K): -3.001 -0.060 ----- -0.829 -0.155 -0.210 RESID 71 (W): -0.931 0.291 0.109 -2.778 -1.041 0.157 RESID 72 (V): -3.840 0.110 0.746 -1.555 -1.219 0.735 RESID 73 (D): 0.064 0.101 ----- 1.262 -1.898 0.515 RESID 74 (L): 5.572 -0.020 -2.060 -1.303 -2.338 0.242 RESID 75 (I): 0.214 0.089 0.107 0.324 0.198 1.046 RESID 76 (R): -0.741 0.243 0.300 -1.130 1.876 0.378 RESID 77 (E): 2.492 -0.143 1.780 0.060 -1.712 0.083 RESID 78 (D): -1.751 0.037 -0.423 0.106 -2.003 -0.061 RESID 79 (Q): -1.117 -0.013 1.258 -1.240 4.295 -0.803 RESID 80 (L): 2.049 -0.437 -0.286 1.155 0.965 0.075 RESID 81 (T): -5.929 0.767 -1.095 -5.826 1.681 -0.158 RESID 82 (D): -5.602 -0.135 2.244 -0.070 0.165 -0.301 RESID 83 (Y): 15.048 -0.630 -0.513 1.407 2.019 2.161 RESID 84 (C): -2.353 0.630 -3.695 -4.511 0.575 0.268 RESID 85 (Q): -3.678 0.398 ----- -1.490 -1.215 1.051 RESID 86 (L): 0.381 1.251 ----- -2.339 -0.919 1.263 RESID 87 (Y): 0.346 0.261 -0.113 -0.498 -1.402 1.273 RESID 88 (V): 3.179 0.371 -0.759 -0.773 -1.994 0.262 RESID 89 (F): -2.232 -0.355 1.084 -0.287 -0.772 -0.306 RESID 90 (Q): -3.615 0.427 ----- 0.288 -1.228 0.455 RESID 91 (P): ----- -0.091 ----- 0.055 -0.102 ----- RESID 92 (P): ----- ----- -0.998 0.075 ----- ----- RESID 93 (N): 11.804 -0.624 ----- 0.632 ----- -0.436 RESID 94 (E): -1.954 0.659 -1.086 1.496 ----- -0.067 RESID 95 (W): -1.517 0.174 2.322 -0.044 0.435 0.304 RESID 96 (H): 4.588 0.456 -0.577 -2.837 2.713 1.272 RESID 97 (K): 3.667 0.163 -1.102 -2.253 0.126 1.183 RESID 98 (E): 0.049 0.204 -0.194 -0.426 -2.543 0.057 RESID 99 (S): 3.638 0.207 ----- -1.826 1.947 -0.013 RESID 100 (Q): 2.501 0.285 1.287 -0.915 ----- -0.170 RESID 101 (K): -3.275 0.165 0.056 0.510 -0.486 -1.116 RESID 102 (E): 0.558 0.070 0.655 -2.063 -0.471 -0.132 RESID 103 (I): 1.258 -0.410 -0.508 0.158 -2.028 0.680 RESID 105 (P): ----- 0.062 0.926 -0.923 -1.283 ----- RESID 106 (A): -2.361 -0.479 1.714 0.684 -3.131 0.602 RESID 107 (M): 0.797 0.175 -0.445 -0.214 1.160 0.275 RESID 108 (K): 1.805 0.084 -1.244 -1.204 -1.564 0.099 DATA CS_STAT_INFO N RMS: 3.801 ppm Count: 96 Average Difference: -0.318 +/- 3.807 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 98 Average Difference: -0.037 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 88 Average Difference: 0.017 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 1.700 ppm Count: 103 Average Difference: 0.756 +/- 1.530 ppm DATA CS_STAT_INFO CB RMS: 1.716 ppm Count: 98 Average Difference: 0.786 +/- 1.533 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 96 Average Difference: -0.315 +/- 0.599 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 123.705 0.143 RESID 2 (A): HA 4.407 4.407 4.347 0.060 RESID 2 (A): C 175.678 175.678 176.347 -0.669 RESID 2 (A): CA 51.309 51.309 51.171 0.138 RESID 2 (A): CB 19.171 19.171 20.078 -0.907 RESID 2 (A): H 7.914 7.914 7.533 0.381 RESID 3 (F): N 124.636 124.636 121.064 3.572 RESID 3 (F): HA 4.605 4.605 4.547 0.058 RESID 3 (F): C 173.742 173.742 174.489 -0.747 RESID 3 (F): CA 56.250 56.250 57.343 -1.093 RESID 3 (F): CB 39.930 39.930 40.814 -0.884 RESID 3 (F): H 9.060 9.060 8.077 0.983 RESID 4 (L): N 130.373 130.373 122.077 8.296 RESID 4 (L): HA 5.622 5.622 4.591 1.031 RESID 4 (L): C 176.580 176.580 174.987 1.593 RESID 4 (L): CA 52.724 52.724 53.466 -0.742 RESID 4 (L): CB 44.199 44.199 44.501 -0.302 RESID 4 (L): H 8.466 8.466 8.714 -0.248 RESID 5 (V): N 114.967 114.967 115.907 -0.940 RESID 5 (V): HA 4.508 4.508 5.321 -0.813 RESID 5 (V): C 173.306 173.306 174.473 -1.167 RESID 5 (V): CA 59.186 59.186 58.685 0.501 RESID 5 (V): CB 35.148 35.148 35.211 -0.063 RESID 5 (V): H 8.750 8.750 8.392 0.358 RESID 6 (Q): N 122.337 122.337 121.561 0.776 RESID 6 (Q): HA 5.235 5.235 4.976 0.259 RESID 6 (Q): C 175.328 175.328 175.168 0.160 RESID 6 (Q): CA 53.721 53.721 54.336 -0.615 RESID 6 (Q): CB 31.301 31.301 32.039 -0.738 RESID 6 (Q): H 8.596 8.596 7.905 0.691 RESID 7 (V): N 119.805 119.805 116.800 3.005 RESID 7 (V): HA 4.719 4.719 4.730 -0.011 RESID 7 (V): C 172.224 172.224 173.784 -1.560 RESID 7 (V): CA 59.154 59.154 60.213 -1.059 RESID 7 (V): CB 33.347 33.347 34.539 -1.192 RESID 7 (V): H 9.634 9.634 8.193 1.441 RESID 8 (A): N 127.863 127.863 126.597 1.266 RESID 8 (A): HA 6.069 6.069 5.056 1.013 RESID 8 (A): C 174.920 174.920 174.812 0.108 RESID 8 (A): CA 48.242 48.242 50.611 -2.369 RESID 8 (A): CB 22.037 22.037 22.634 -0.597 RESID 8 (A): H 8.323 8.323 8.029 0.294 RESID 9 (A): N 115.648 115.648 120.075 -4.427 RESID 9 (A): HA 3.724 3.724 4.897 -1.173 RESID 9 (A): C 175.484 175.484 174.675 0.809 RESID 9 (A): CA 50.127 50.127 50.737 -0.610 RESID 9 (A): CB 20.418 20.418 22.494 -2.076 RESID 9 (A): H 7.931 7.931 7.889 0.042 RESID 10 (D): N 119.695 119.695 117.770 1.925 RESID 10 (D): HA 4.781 4.781 5.149 -0.368 RESID 10 (D): CA 53.559 53.559 52.393 1.166 RESID 10 (D): CB 42.983 42.983 42.967 0.016 RESID 10 (D): H 7.800 7.800 7.747 0.053 RESID 11 (I): N 119.990 119.990 122.365 -2.375 RESID 11 (I): HA 3.791 3.791 4.707 -0.916 RESID 11 (I): CA 65.694 65.694 60.523 5.171 RESID 11 (I): CB 36.145 36.145 41.545 -5.400 RESID 11 (I): H 8.601 8.601 7.616 0.985 RESID 12 (F): CA 60.254 60.254 61.949 -1.694 RESID 12 (F): CB 40.503 40.503 38.617 1.886 RESID 13 (N): N 126.142 126.142 116.604 9.538 RESID 13 (N): C 173.971 173.971 173.675 0.296 RESID 13 (N): CA 53.742 53.742 53.282 0.460 RESID 13 (N): CB 37.740 37.740 40.080 -2.340 RESID 13 (N): H 9.637 9.637 8.326 1.311 RESID 14 (N): N 117.599 117.599 119.372 -1.773 RESID 14 (N): HA 5.086 5.086 5.064 0.022 RESID 14 (N): C 172.907 172.907 173.504 -0.597 RESID 14 (N): CA 51.447 51.447 52.765 -1.318 RESID 14 (N): CB 41.145 41.145 42.511 -1.366 RESID 14 (N): H 8.261 8.261 8.505 -0.244 RESID 15 (K): N 123.014 123.014 122.099 0.915 RESID 15 (K): HA 4.814 4.814 4.980 -0.166 RESID 15 (K): C 175.216 175.216 175.695 -0.479 RESID 15 (K): CA 54.230 54.230 55.015 -0.785 RESID 15 (K): CB 31.751 31.751 34.427 -2.676 RESID 15 (K): H 8.350 8.350 8.391 -0.041 RESID 16 (V): N 123.989 123.989 120.136 3.853 RESID 16 (V): HA 4.156 4.156 4.531 -0.375 RESID 16 (V): C 173.177 173.177 173.928 -0.751 RESID 16 (V): CA 59.373 59.373 60.453 -1.080 RESID 16 (V): CB 33.186 33.186 34.180 -0.994 RESID 16 (V): H 8.642 8.642 8.263 0.379 RESID 17 (N): N 119.870 119.870 122.084 -2.214 RESID 17 (N): HA 5.476 5.476 5.087 0.389 RESID 17 (N): C 174.527 174.527 173.761 0.766 RESID 17 (N): CA 50.363 50.363 53.005 -2.642 RESID 17 (N): CB 40.665 40.665 41.402 -0.737 RESID 17 (N): H 7.617 7.617 8.664 -1.047 RESID 18 (F): N 126.021 126.021 123.204 2.817 RESID 18 (F): HA 6.173 6.173 4.913 1.260 RESID 18 (F): C 174.816 174.816 174.155 0.661 RESID 18 (F): CA 52.231 52.231 56.943 -4.712 RESID 18 (F): CB 41.159 41.159 44.092 -2.933 RESID 18 (F): H 9.547 9.547 8.604 0.943 RESID 19 (E): N 121.898 121.898 122.792 -0.894 RESID 19 (E): HA 4.649 4.649 4.504 0.145 RESID 19 (E): C 174.617 174.617 174.870 -0.253 RESID 19 (E): CA 53.842 53.842 55.630 -1.788 RESID 19 (E): CB 30.919 30.919 31.090 -0.171 RESID 19 (E): H 8.404 8.404 8.536 -0.132 RESID 20 (L): N 126.961 126.961 126.789 0.172 RESID 20 (L): HA 4.573 4.573 4.813 -0.240 RESID 20 (L): C 174.463 174.463 174.329 0.134 RESID 20 (L): CA 52.261 52.261 53.375 -1.114 RESID 20 (L): CB 42.543 42.543 45.568 -3.025 RESID 20 (L): H 9.108 9.108 8.233 0.875 RESID 21 (S): N 113.881 113.881 118.527 -4.646 RESID 21 (S): HA 5.229 5.229 4.700 0.529 RESID 21 (S): C 173.461 173.461 173.376 0.085 RESID 21 (S): CA 55.146 55.146 57.250 -2.104 RESID 21 (S): CB 64.085 64.085 65.721 -1.636 RESID 21 (S): H 7.709 7.709 8.212 -0.503 RESID 22 (F): N 123.976 123.976 122.466 1.510 RESID 22 (F): HA 4.996 4.996 5.059 -0.063 RESID 22 (F): C 173.453 173.453 174.837 -1.384 RESID 22 (F): CA 54.169 54.169 53.601 0.568 RESID 22 (F): CB 40.912 40.912 39.201 1.711 RESID 22 (F): H 9.126 9.126 8.957 0.169 RESID 26 (P): C 174.963 174.963 176.261 -1.298 RESID 26 (P): CA 61.148 61.148 62.226 -1.078 RESID 26 (P): CB 30.808 30.808 31.924 -1.116 RESID 27 (S): N 110.428 110.428 118.865 -8.437 RESID 27 (S): HA 4.506 4.506 4.610 -0.104 RESID 27 (S): C 175.918 175.918 174.622 1.296 RESID 27 (S): CA 55.568 55.568 56.717 -1.149 RESID 27 (S): CB 63.920 63.920 65.423 -1.503 RESID 27 (S): H 7.741 7.741 8.009 -0.268 RESID 28 (I): N 121.549 121.549 122.720 -1.171 RESID 28 (I): HA 3.586 3.586 4.123 -0.537 RESID 28 (I): CA 63.659 63.659 63.157 0.502 RESID 28 (I): CB 34.788 34.788 37.702 -2.913 RESID 28 (I): H 9.182 9.182 8.404 0.778 RESID 29 (S): N 107.809 107.809 116.824 -9.015 RESID 29 (S): HA 4.436 4.436 4.249 0.187 RESID 29 (S): C 176.793 176.793 176.607 0.186 RESID 29 (S): CA 56.264 56.264 60.421 -4.157 RESID 29 (S): CB 63.105 63.105 62.248 0.857 RESID 29 (S): H 7.445 7.445 8.428 -0.983 RESID 30 (E): N 124.633 124.633 120.914 3.719 RESID 30 (E): HA 4.080 4.080 4.173 -0.093 RESID 30 (E): C 179.372 179.372 178.356 1.016 RESID 30 (E): CA 57.998 57.998 58.920 -0.922 RESID 30 (E): CB 28.931 28.931 29.360 -0.429 RESID 30 (E): H 7.890 7.890 8.418 -0.528 RESID 31 (L): N 122.222 122.222 119.668 2.554 RESID 31 (L): HA 4.057 4.057 4.291 -0.234 RESID 31 (L): C 177.844 177.844 178.400 -0.556 RESID 31 (L): CA 57.285 57.285 58.590 -1.305 RESID 31 (L): CB 41.171 41.171 41.844 -0.673 RESID 31 (L): H 8.490 8.490 7.917 0.573 RESID 32 (T): N 115.628 115.628 113.396 2.232 RESID 32 (T): HA 3.620 3.620 3.979 -0.359 RESID 32 (T): C 175.673 175.673 176.768 -1.095 RESID 32 (T): CA 67.118 67.118 66.018 1.100 RESID 32 (T): CB 67.904 67.904 68.419 -0.515 RESID 32 (T): H 8.519 8.519 7.764 0.755 RESID 33 (R): N 121.040 121.040 121.203 -0.163 RESID 33 (R): HA 4.278 4.278 4.095 0.183 RESID 33 (R): C 179.408 179.408 178.453 0.955 RESID 33 (R): CA 58.612 58.612 58.683 -0.071 RESID 33 (R): CB 29.372 29.372 28.746 0.626 RESID 33 (R): H 8.052 8.052 7.640 0.412 RESID 34 (S): N 115.412 115.412 115.267 0.145 RESID 34 (S): HA 4.255 4.255 4.146 0.109 RESID 34 (S): CA 61.152 61.152 61.177 -0.025 RESID 34 (S): CB 62.359 62.359 62.998 -0.638 RESID 34 (S): H 8.112 8.112 7.621 0.491 RESID 35 (A): N 124.071 124.071 123.652 0.419 RESID 35 (A): HA 3.687 3.687 3.993 -0.305 RESID 35 (A): C 177.713 177.713 178.889 -1.176 RESID 35 (A): CA 54.325 54.325 54.944 -0.619 RESID 35 (A): CB 16.006 16.006 18.340 -2.334 RESID 35 (A): H 8.728 8.728 8.021 0.707 RESID 36 (E): N 116.036 116.036 117.277 -1.241 RESID 36 (E): HA 3.855 3.855 2.936 0.919 RESID 36 (E): C 180.382 180.382 178.675 1.707 RESID 36 (E): CA 59.651 59.651 58.743 0.908 RESID 36 (E): H 8.981 8.981 7.720 1.261 RESID 37 (T): N 118.853 118.853 115.765 3.088 RESID 37 (T): HA 3.943 3.943 3.792 0.151 RESID 37 (T): C 175.199 175.199 175.458 -0.259 RESID 37 (T): CA 66.141 66.141 65.860 0.281 RESID 37 (T): CB 67.965 67.965 68.105 -0.140 RESID 37 (T): H 8.317 8.317 7.431 0.886 RESID 38 (A): N 123.902 123.902 124.985 -1.083 RESID 38 (A): HA 3.959 3.959 3.718 0.241 RESID 38 (A): C 180.402 180.402 179.441 0.961 RESID 38 (A): CA 54.058 54.058 54.564 -0.506 RESID 38 (A): CB 16.346 16.346 17.969 -1.623 RESID 38 (A): H 7.567 7.567 7.167 0.400 RESID 39 (F): N 114.925 114.925 115.803 -0.878 RESID 39 (F): HA 4.416 4.416 4.200 0.216 RESID 39 (F): C 179.142 179.142 178.021 1.121 RESID 39 (F): CA 59.045 59.045 57.977 1.068 RESID 39 (F): CB 38.009 38.009 37.277 0.732 RESID 39 (F): H 8.508 8.508 7.458 1.050 RESID 40 (S): N 118.703 118.703 115.233 3.470 RESID 40 (S): HA 4.388 4.388 3.801 0.587 RESID 40 (S): C 176.669 176.669 175.914 0.755 RESID 40 (S): CA 62.659 62.659 61.479 1.180 RESID 40 (S): CB 61.809 61.809 62.345 -0.536 RESID 40 (S): H 8.736 8.736 7.731 1.005 RESID 41 (N): N 124.178 124.178 120.336 3.842 RESID 41 (N): HA 4.511 4.511 4.452 0.059 RESID 41 (N): C 177.569 177.569 177.278 0.291 RESID 41 (N): CA 54.704 54.704 55.863 -1.159 RESID 41 (N): CB 35.564 35.564 38.499 -2.935 RESID 41 (N): H 8.303 8.303 8.060 0.243 RESID 42 (E): N 124.062 124.062 120.787 3.275 RESID 42 (E): HA 4.500 4.500 4.153 0.347 RESID 42 (E): CA 58.133 58.133 58.956 -0.823 RESID 42 (E): CB 28.179 28.179 29.806 -1.627 RESID 42 (E): H 8.026 8.026 7.575 0.451 RESID 43 (I): N 119.669 119.669 119.353 0.316 RESID 43 (I): HA 4.314 4.314 3.830 0.484 RESID 43 (I): C 177.564 177.564 178.509 -0.945 RESID 43 (I): CA 65.865 65.865 63.793 2.072 RESID 43 (I): CB 37.377 37.377 37.193 0.184 RESID 43 (I): H 8.592 8.592 7.935 0.657 RESID 44 (S): N 112.036 112.036 116.454 -4.418 RESID 44 (S): HA 4.144 4.144 4.083 0.061 RESID 44 (S): C 176.824 176.824 176.246 0.578 RESID 44 (S): CA 60.378 60.378 61.086 -0.708 RESID 44 (S): CB 60.909 60.909 63.236 -2.328 RESID 44 (S): H 7.747 7.747 8.390 -0.643 RESID 45 (L): N 119.868 119.868 120.534 -0.666 RESID 45 (L): HA 4.217 4.217 4.181 0.036 RESID 45 (L): C 179.322 179.322 178.033 1.289 RESID 45 (L): CA 56.083 56.083 56.267 -0.184 RESID 45 (L): CB 41.754 41.754 41.593 0.161 RESID 45 (L): H 7.751 7.751 7.505 0.246 RESID 46 (R): N 115.109 115.109 119.191 -4.082 RESID 46 (R): HA 4.428 4.428 4.143 0.285 RESID 46 (R): C 176.822 176.822 177.093 -0.271 RESID 46 (R): CA 53.391 53.391 57.467 -4.076 RESID 46 (R): CB 30.594 30.594 30.231 0.363 RESID 46 (R): H 7.953 7.953 7.497 0.456 RESID 47 (R): N 122.194 122.194 119.770 2.424 RESID 47 (R): HA 3.902 3.902 4.753 -0.851 RESID 47 (R): C 173.997 173.997 175.066 -1.069 RESID 47 (R): CA 53.940 53.940 53.889 0.051 RESID 47 (R): CB 29.566 29.566 30.496 -0.930 RESID 47 (R): H 7.843 7.843 8.194 -0.351 RESID 48 (P): C 176.662 176.662 176.257 0.405 RESID 48 (P): CA 60.928 60.928 62.851 -1.923 RESID 48 (P): CB 30.997 30.997 31.680 -0.683 RESID 49 (D): N 118.162 118.162 119.570 -1.408 RESID 49 (D): HA 4.230 4.230 4.520 -0.290 RESID 49 (D): C 176.693 176.693 176.315 0.378 RESID 49 (D): CA 55.636 55.636 54.238 1.398 RESID 49 (D): CB 39.963 39.963 40.062 -0.099 RESID 49 (D): H 8.392 8.392 8.176 0.216 RESID 50 (N): N 112.476 112.476 115.923 -3.447 RESID 50 (N): HA 4.541 4.541 4.397 0.144 RESID 50 (N): C 174.429 174.429 174.354 0.075 RESID 50 (N): CA 51.990 51.990 54.289 -2.300 RESID 50 (N): CB 36.092 36.092 37.897 -1.805 RESID 50 (N): H 8.063 8.063 8.535 -0.472 RESID 51 (V): N 124.117 124.117 117.540 6.577 RESID 51 (V): HA 4.221 4.221 4.558 -0.337 RESID 51 (V): C 172.818 172.818 173.978 -1.160 RESID 51 (V): CA 58.169 58.169 59.238 -1.069 RESID 51 (V): CB 32.679 32.679 32.330 0.349 RESID 51 (V): H 7.481 7.481 7.834 -0.353 RESID 52 (P): HA 3.766 3.766 4.720 -0.954 RESID 52 (P): C 176.467 176.467 177.509 -1.042 RESID 52 (P): CA 60.048 60.048 62.278 -2.230 RESID 52 (P): CB 29.084 29.084 33.166 -4.082 RESID 53 (S): N 116.636 116.636 117.950 -1.314 RESID 53 (S): HA 4.766 4.766 4.095 0.671 RESID 53 (S): C 173.891 173.891 174.344 -0.453 RESID 53 (S): CA 58.770 58.770 60.183 -1.413 RESID 53 (S): CB 62.327 62.327 63.413 -1.086 RESID 53 (S): H 8.633 8.633 8.705 -0.072 RESID 54 (H): N 120.570 120.570 117.140 3.430 RESID 54 (H): HA 4.838 4.838 4.634 0.204 RESID 54 (H): C 172.328 172.328 174.223 -1.895 RESID 54 (H): CA 54.734 54.734 55.472 -0.738 RESID 54 (H): CB 28.633 28.633 31.550 -2.917 RESID 54 (H): H 7.535 7.535 7.711 -0.176 RESID 55 (K): N 118.551 118.551 121.356 -2.805 RESID 55 (K): HA 4.407 4.407 4.257 0.150 RESID 55 (K): C 174.168 174.168 176.406 -2.238 RESID 55 (K): CA 53.348 53.348 56.097 -2.749 RESID 55 (K): CB 33.649 33.649 33.228 0.421 RESID 55 (K): H 8.705 8.705 8.631 0.074 RESID 56 (F): N 124.637 124.637 119.996 4.641 RESID 56 (F): HA 4.616 4.616 4.859 -0.243 RESID 56 (F): C 174.223 174.223 175.091 -0.868 RESID 56 (F): CA 56.190 56.190 56.531 -0.341 RESID 56 (F): CB 36.387 36.387 39.657 -3.270 RESID 56 (F): H 8.945 8.945 7.393 1.552 RESID 57 (H): N 127.585 127.585 120.626 6.959 RESID 57 (H): HA 4.794 4.794 4.959 -0.165 RESID 57 (H): C 172.694 172.694 174.337 -1.643 RESID 57 (H): CA 53.483 53.483 54.227 -0.744 RESID 57 (H): CB 30.798 30.798 31.760 -0.962 RESID 57 (H): H 7.867 7.867 8.182 -0.315 RESID 58 (S): N 117.490 117.490 118.122 -0.632 RESID 58 (S): HA 4.780 4.780 4.746 0.034 RESID 58 (S): C 176.131 176.131 174.245 1.886 RESID 58 (S): CA 57.243 57.243 58.452 -1.209 RESID 58 (S): CB 63.583 63.583 64.203 -0.620 RESID 58 (S): H 9.345 9.345 8.623 0.722 RESID 59 (S): N 120.126 120.126 123.935 -3.809 RESID 59 (S): HA 4.590 4.590 4.669 -0.079 RESID 59 (S): C 174.912 174.912 174.758 0.154 RESID 59 (S): CA 56.885 56.885 58.608 -1.723 RESID 59 (S): CB 63.075 63.075 63.710 -0.635 RESID 59 (S): H 9.370 9.370 8.965 0.405 RESID 60 (K): N 120.064 120.064 122.733 -2.669 RESID 60 (K): HA 4.555 4.555 4.756 -0.201 RESID 60 (K): C 173.472 173.472 174.770 -1.298 RESID 60 (K): CA 55.235 55.235 55.639 -0.404 RESID 60 (K): CB 33.127 33.127 33.796 -0.669 RESID 60 (K): H 7.555 7.555 7.775 -0.220 RESID 61 (I): N 121.990 121.990 124.330 -2.340 RESID 61 (I): HA 5.296 5.296 5.010 0.286 RESID 61 (I): C 175.756 175.756 175.797 -0.041 RESID 61 (I): CA 60.014 60.014 60.034 -0.020 RESID 61 (I): CB 39.800 39.800 40.048 -0.248 RESID 61 (I): H 8.841 8.841 8.829 0.012 RESID 62 (K): N 124.817 124.817 123.935 0.882 RESID 62 (K): HA 5.598 5.598 5.066 0.532 RESID 62 (K): C 174.282 174.282 174.540 -0.258 RESID 62 (K): CA 53.515 53.515 54.855 -1.340 RESID 62 (K): CB 36.751 36.751 37.093 -0.342 RESID 62 (K): H 9.530 9.530 8.558 0.972 RESID 63 (M): N 121.957 121.957 122.754 -0.797 RESID 63 (M): HA 5.587 5.587 4.890 0.697 RESID 63 (M): C 174.111 174.111 174.051 0.060 RESID 63 (M): CA 52.843 52.843 54.731 -1.889 RESID 63 (M): CB 37.451 37.451 35.916 1.535 RESID 63 (M): H 10.034 10.034 9.240 0.794 RESID 64 (Y): N 129.415 129.415 128.865 0.550 RESID 64 (Y): HA 3.674 3.674 4.287 -0.613 RESID 64 (Y): C 173.302 173.302 173.058 0.244 RESID 64 (Y): CA 57.562 57.562 57.211 0.351 RESID 64 (Y): CB 35.197 35.197 40.150 -4.953 RESID 64 (Y): H 8.714 8.714 8.977 -0.263 RESID 65 (D): N 131.284 131.284 126.898 4.386 RESID 65 (D): HA 4.521 4.521 4.804 -0.283 RESID 65 (D): C 176.009 176.009 175.237 0.772 RESID 65 (D): CA 52.015 52.015 53.095 -1.080 RESID 65 (D): CB 41.323 41.323 43.573 -2.250 RESID 65 (D): H 8.250 8.250 7.389 0.861 RESID 66 (E): N 125.474 125.474 123.295 2.179 RESID 66 (E): HA 3.740 3.740 3.873 -0.133 RESID 66 (E): C 177.495 177.495 176.643 0.852 RESID 66 (E): CA 57.272 57.272 58.154 -0.881 RESID 66 (E): CB 28.770 28.770 29.696 -0.926 RESID 66 (E): H 8.608 8.608 8.271 0.337 RESID 67 (E): N 119.296 119.296 119.162 0.134 RESID 67 (E): HA 4.121 4.121 4.112 0.009 RESID 67 (E): C 178.509 178.509 177.411 1.098 RESID 67 (E): CA 57.122 57.122 58.066 -0.944 RESID 67 (E): CB 28.452 28.452 29.453 -1.001 RESID 67 (E): H 8.264 8.264 8.328 -0.064 RESID 68 (L): N 117.038 117.038 114.127 2.911 RESID 68 (L): HA 4.174 4.174 4.648 -0.474 RESID 68 (L): C 176.938 176.938 176.705 0.233 RESID 68 (L): CA 53.174 53.174 54.327 -1.153 RESID 68 (L): CB 41.976 41.976 42.683 -0.707 RESID 68 (L): H 7.775 7.775 7.421 0.354 RESID 69 (N): N 117.375 117.375 115.849 1.526 RESID 69 (N): HA 3.943 3.943 4.150 -0.207 RESID 69 (N): CA 53.100 53.100 54.330 -1.230 RESID 69 (N): CB 35.740 35.740 37.714 -1.974 RESID 69 (N): H 8.171 8.171 7.708 0.463 RESID 70 (K): N 113.681 113.681 116.279 -2.598 RESID 70 (K): HA 4.620 4.620 4.679 -0.059 RESID 70 (K): CA 53.634 53.634 54.608 -0.974 RESID 70 (K): CB 35.736 35.736 36.312 -0.576 RESID 70 (K): H 7.009 7.009 7.311 -0.302 RESID 71 (W): N 121.885 121.885 122.638 -0.753 RESID 71 (W): HA 5.139 5.139 4.851 0.288 RESID 71 (W): C 176.785 176.785 177.004 -0.219 RESID 71 (W): CA 55.751 55.751 58.537 -2.786 RESID 71 (W): CB 28.924 28.924 30.013 -1.089 RESID 71 (W): H 8.783 8.783 8.651 0.132 RESID 72 (V): N 118.730 118.730 122.777 -4.047 RESID 72 (V): HA 4.903 4.903 4.804 0.099 RESID 72 (V): C 175.439 175.439 174.484 0.955 RESID 72 (V): CA 57.816 57.816 59.412 -1.596 RESID 72 (V): CB 34.216 34.216 35.635 -1.419 RESID 72 (V): H 9.692 9.692 9.038 0.654 RESID 73 (D): N 123.194 123.194 123.672 -0.478 RESID 73 (D): HA 4.749 4.749 4.683 0.066 RESID 73 (D): CA 55.429 55.429 53.760 1.669 RESID 73 (D): CB 39.838 39.838 41.873 -2.035 RESID 73 (D): H 8.848 8.848 8.363 0.485 RESID 74 (L): N 125.684 125.684 122.057 3.627 RESID 74 (L): HA 4.535 4.535 4.502 0.033 RESID 74 (L): C 174.390 174.390 176.469 -2.079 RESID 74 (L): CA 53.685 53.685 54.990 -1.306 RESID 74 (L): CB 40.346 40.346 41.776 -1.430 RESID 74 (L): H 8.676 8.676 8.555 0.121 RESID 75 (I): N 125.355 125.355 126.361 -1.006 RESID 75 (I): HA 4.511 4.511 4.373 0.138 RESID 75 (I): C 175.804 175.804 175.865 -0.061 RESID 75 (I): CA 60.045 60.045 60.260 -0.215 RESID 75 (I): CB 39.599 39.599 38.767 0.832 RESID 75 (I): H 9.536 9.536 8.475 1.061 RESID 76 (R): N 120.539 120.539 121.220 -0.681 RESID 76 (R): HA 4.757 4.757 4.590 0.167 RESID 76 (R): C 176.334 176.334 176.483 -0.149 RESID 76 (R): CA 54.003 54.003 55.373 -1.369 RESID 76 (R): CB 33.792 33.792 32.066 1.726 RESID 76 (R): H 8.727 8.727 8.511 0.216 RESID 77 (E): N 122.107 122.107 117.125 4.982 RESID 77 (E): HA 3.829 3.829 4.009 -0.180 RESID 77 (E): C 177.281 177.281 175.170 2.111 RESID 77 (E): CA 58.665 58.665 57.591 1.074 RESID 77 (E): CB 27.456 27.456 29.396 -1.940 RESID 77 (E): H 9.306 9.306 8.864 0.442 RESID 78 (D): N 115.471 115.471 116.303 -0.832 RESID 78 (D): HA 4.787 4.787 4.432 0.355 RESID 78 (D): C 176.922 176.922 176.293 0.629 RESID 78 (D): CA 53.900 53.900 54.635 -0.734 RESID 78 (D): CB 38.605 38.605 40.422 -1.817 RESID 78 (D): H 8.116 8.116 8.478 -0.362 RESID 79 (Q): N 116.954 116.954 118.586 -1.632 RESID 79 (Q): HA 4.107 4.107 4.140 -0.033 RESID 79 (Q): C 177.179 177.179 176.733 0.446 RESID 79 (Q): CA 56.684 56.684 57.752 -1.068 RESID 79 (Q): CB 32.030 32.030 28.820 3.210 RESID 79 (Q): H 7.589 7.589 8.562 -0.973 RESID 80 (L): N 114.931 114.931 118.995 -4.064 RESID 80 (L): HA 4.279 4.279 4.454 -0.175 RESID 80 (L): C 176.537 176.537 178.329 -1.792 RESID 80 (L): CA 55.009 55.009 55.318 -0.309 RESID 80 (L): CB 42.590 42.590 41.250 1.340 RESID 80 (L): H 7.525 7.525 8.136 -0.611 RESID 81 (T): N 111.532 111.532 111.187 0.345 RESID 81 (T): HA 4.798 4.798 4.066 0.732 RESID 81 (T): C 173.632 173.632 175.460 -1.828 RESID 81 (T): CA 58.893 58.893 63.798 -4.905 RESID 81 (T): CB 71.124 71.124 69.142 1.982 RESID 81 (T): H 7.243 7.243 7.985 -0.742 RESID 82 (D): N 121.672 121.672 117.160 4.512 RESID 82 (D): HA 3.659 3.659 4.186 -0.527 RESID 82 (D): C 177.139 177.139 174.998 2.141 RESID 82 (D): CA 55.090 55.090 56.139 -1.049 RESID 82 (D): CB 40.164 40.164 40.850 -0.686 RESID 82 (D): H 8.434 8.434 8.914 -0.480 RESID 83 (Y): N 125.759 125.759 114.775 10.984 RESID 83 (Y): HA 3.536 3.536 4.854 -1.318 RESID 83 (Y): C 175.764 175.764 174.831 0.933 RESID 83 (Y): CA 59.897 59.897 58.008 1.889 RESID 83 (Y): CB 37.491 37.491 40.385 -2.894 RESID 83 (Y): H 9.623 9.623 7.539 2.084 RESID 84 (C): N 116.406 116.406 120.479 -4.073 RESID 84 (C): HA 4.572 4.572 3.990 0.582 RESID 84 (C): C 170.458 170.458 173.171 -2.713 RESID 84 (C): CA 56.588 56.588 59.608 -3.020 RESID 84 (C): CB 27.649 27.649 28.810 -1.161 RESID 84 (C): H 8.086 8.086 8.762 -0.676 RESID 85 (Q): N 119.803 119.803 124.694 -4.891 RESID 85 (Q): HA 4.958 4.958 4.764 0.194 RESID 85 (Q): CA 53.660 53.660 55.031 -1.371 RESID 85 (Q): CB 28.920 28.920 30.818 -1.898 RESID 85 (Q): H 9.336 9.336 8.172 1.164 RESID 86 (L): N 126.206 126.206 125.179 1.027 RESID 86 (L): HA 6.136 6.136 4.788 1.348 RESID 86 (L): CA 51.761 51.761 54.244 -2.483 RESID 86 (L): CB 43.592 43.592 44.706 -1.114 RESID 86 (L): H 9.550 9.550 8.532 1.018 RESID 87 (Y): N 124.878 124.878 124.624 0.254 RESID 87 (Y): HA 5.193 5.193 4.928 0.265 RESID 87 (Y): C 173.274 173.274 173.425 -0.151 RESID 87 (Y): CA 56.408 56.408 56.950 -0.542 RESID 87 (Y): CB 41.175 41.175 42.467 -1.292 RESID 87 (Y): H 9.704 9.704 8.332 1.372 RESID 88 (V): N 128.251 128.251 124.631 3.620 RESID 88 (V): HA 4.738 4.738 4.437 0.301 RESID 88 (V): C 173.695 173.695 174.410 -0.715 RESID 88 (V): CA 60.442 60.442 61.145 -0.703 RESID 88 (V): CB 31.882 31.882 34.153 -2.271 RESID 88 (V): H 8.197 8.197 7.952 0.245 RESID 89 (F): N 125.336 125.336 126.527 -1.191 RESID 89 (F): HA 4.568 4.568 5.395 -0.827 RESID 89 (F): C 175.594 175.594 174.945 0.649 RESID 89 (F): CA 57.083 57.083 56.714 0.369 RESID 89 (F): CB 40.211 40.211 40.789 -0.578 RESID 89 (F): H 8.857 8.857 9.062 -0.205 RESID 90 (Q): N 118.285 118.285 121.397 -3.112 RESID 90 (Q): HA 5.341 5.341 4.921 0.420 RESID 90 (Q): CA 53.230 53.230 53.050 0.180 RESID 90 (Q): CB 31.523 31.523 31.876 -0.353 RESID 90 (Q): H 8.521 8.521 8.233 0.288 RESID 91 (P): HA 4.140 4.140 4.280 -0.140 RESID 91 (P): CA 63.355 63.355 63.484 -0.129 RESID 91 (P): CB 30.623 30.623 30.787 -0.164 RESID 92 (P): C 175.790 175.790 176.292 -0.502 RESID 92 (P): CA 62.085 62.085 62.052 0.033 RESID 93 (N): N 129.941 129.941 118.431 11.510 RESID 93 (N): HA 4.086 4.086 4.381 -0.295 RESID 93 (N): CA 52.760 52.760 52.694 0.066 RESID 93 (N): H 7.895 7.895 8.416 -0.521 RESID 94 (E): N 116.822 116.822 120.556 -3.734 RESID 94 (E): HA 4.768 4.768 3.661 1.107 RESID 94 (E): C 176.472 176.472 176.560 -0.088 RESID 94 (E): CA 56.442 56.442 55.033 1.409 RESID 94 (E): H 8.154 8.154 8.339 -0.185 RESID 95 (W): N 117.276 117.276 121.258 -3.982 RESID 95 (W): HA 4.710 4.710 4.425 0.285 RESID 95 (W): C 178.553 178.553 176.836 1.717 RESID 95 (W): CA 57.790 57.790 58.148 -0.358 RESID 95 (W): CB 29.392 29.392 28.726 0.666 RESID 95 (W): H 7.443 7.443 7.223 0.220 RESID 96 (H): N 119.616 119.616 117.545 2.071 RESID 96 (H): HA 4.963 4.963 4.528 0.435 RESID 96 (H): C 175.287 175.287 175.367 -0.080 RESID 96 (H): CA 53.688 53.688 57.276 -3.587 RESID 96 (H): CB 31.404 31.404 29.430 1.974 RESID 96 (H): H 8.578 8.578 7.308 1.270 RESID 97 (K): N 124.949 124.949 121.835 3.114 RESID 97 (K): HA 4.530 4.530 4.351 0.179 RESID 97 (K): C 175.296 175.296 176.152 -0.856 RESID 97 (K): CA 54.256 54.256 56.009 -1.753 RESID 97 (K): CB 33.260 33.260 32.934 0.326 RESID 97 (K): H 8.663 8.663 7.855 0.808 RESID 98 (E): N 122.717 122.717 123.355 -0.638 RESID 98 (E): HA 4.773 4.773 4.421 0.352 RESID 98 (E): C 176.262 176.262 175.830 0.432 RESID 98 (E): CA 55.303 55.303 56.521 -1.218 RESID 98 (E): CB 29.037 29.037 30.735 -1.698 RESID 98 (E): H 8.612 8.612 8.485 0.127 RESID 99 (S): N 120.989 120.989 118.235 2.754 RESID 99 (S): HA 4.826 4.826 4.613 0.213 RESID 99 (S): CA 56.283 56.283 57.608 -1.325 RESID 99 (S): CB 66.005 66.005 65.353 0.652 RESID 99 (S): H 8.238 8.238 8.328 -0.090 RESID 100 (Q): N 123.467 123.467 121.844 1.623 RESID 100 (Q): HA 4.781 4.781 4.526 0.255 RESID 100 (Q): C 175.603 175.603 176.349 -0.746 RESID 100 (Q): CA 54.576 54.576 55.689 -1.113 RESID 100 (Q): H 8.239 8.239 8.649 -0.410 RESID 101 (K): N 119.556 119.556 123.902 -4.346 RESID 101 (K): HA 4.780 4.780 4.384 0.396 RESID 101 (K): C 176.011 176.011 176.527 -0.516 RESID 101 (K): CA 56.113 56.113 55.826 0.287 RESID 101 (K): CB 33.508 33.508 33.356 0.152 RESID 101 (K): H 7.339 7.339 8.521 -1.182 RESID 102 (E): N 120.280 120.280 119.249 1.031 RESID 102 (E): HA 4.044 4.044 4.244 -0.200 RESID 102 (E): C 176.058 176.058 176.671 -0.613 RESID 102 (E): CA 55.167 55.167 56.533 -1.366 RESID 102 (E): CB 28.974 28.974 30.049 -1.075 RESID 102 (E): H 8.506 8.506 8.458 0.048 RESID 103 (I): N 124.001 124.001 116.754 7.247 RESID 103 (I): HA 3.927 3.927 4.598 -0.671 RESID 103 (I): C 174.491 174.491 174.460 0.031 RESID 103 (I): CA 58.695 58.695 57.292 1.403 RESID 103 (I): CB 37.060 37.060 38.081 -1.021 RESID 103 (I): H 8.547 8.547 8.312 0.235 RESID 105 (P): HA 4.368 4.368 4.414 -0.046 RESID 105 (P): C 176.720 176.720 176.139 0.581 RESID 105 (P): CA 61.702 61.702 62.161 -0.459 RESID 105 (P): CB 30.859 30.859 32.621 -1.762 RESID 106 (A): N 125.340 125.340 124.201 1.139 RESID 106 (A): HA 4.047 4.047 4.195 -0.148 RESID 106 (A): C 177.824 177.824 177.359 0.465 RESID 106 (A): CA 51.771 51.771 51.790 -0.019 RESID 106 (A): CB 17.804 17.804 19.504 -1.700 RESID 106 (A): H 8.529 8.529 8.209 0.320 RESID 107 (M): N 119.863 119.863 120.507 -0.644 RESID 107 (M): HA 4.975 4.975 4.643 0.332 RESID 107 (M): C 175.822 175.822 175.592 0.230 RESID 107 (M): CA 52.194 52.194 55.350 -3.156 RESID 107 (M): CB 35.703 35.703 33.724 1.978 RESID 107 (M): H 8.513 8.513 7.907 0.606 RESID 108 (K): N 123.688 123.688 123.103 0.585 RESID 108 (K): HA 4.658 4.658 4.660 -0.002 RESID 108 (K): C 174.241 174.241 174.910 -0.669 RESID 108 (K): CA 54.057 54.057 53.841 0.216 RESID 108 (K): CB 30.358 30.358 32.084 -1.726 RESID 108 (K): H 8.741 8.741 8.501 0.240 N HA C CA CB H RESID 3 (F): 3.572 0.058 -0.747 -1.093 -0.884 0.983 RESID 4 (L): 8.296 1.031 1.593 -0.742 -0.302 -0.248 RESID 5 (V): -0.940 -0.813 -1.167 0.501 -0.063 0.358 RESID 6 (Q): 0.776 0.259 0.160 -0.615 -0.738 0.691 RESID 7 (V): 3.005 -0.011 -1.560 -1.059 -1.192 1.441 RESID 8 (A): 1.266 1.013 0.108 -2.369 -0.597 0.294 RESID 9 (A): -4.427 -1.173 0.809 -0.610 -2.076 0.042 RESID 10 (D): 1.925 -0.368 ----- 1.166 0.016 0.053 RESID 11 (I): -2.375 -0.916 ----- 5.171 -5.400 0.985 RESID 12 (F): ----- ----- ----- -1.694 1.886 ----- RESID 13 (N): 9.538 ----- 0.296 0.460 -2.340 1.311 RESID 14 (N): -1.773 0.022 -0.597 -1.318 -1.366 -0.244 RESID 15 (K): 0.915 -0.166 -0.479 -0.785 -2.676 -0.041 RESID 16 (V): 3.853 -0.375 -0.751 -1.080 -0.994 0.379 RESID 17 (N): -2.214 0.389 0.766 -2.642 -0.737 -1.047 RESID 18 (F): 2.817 1.260 0.661 -4.712 -2.933 0.943 RESID 19 (E): -0.894 0.145 -0.253 -1.788 -0.171 -0.132 RESID 20 (L): 0.172 -0.240 0.134 -1.114 -3.025 0.875 RESID 21 (S): -4.646 0.529 0.085 -2.104 -1.636 -0.503 RESID 22 (F): 1.510 -0.063 -1.384 0.568 1.711 0.169 RESID 26 (P): ----- ----- -1.298 -1.078 -1.116 ----- RESID 27 (S): -8.437 -0.104 1.296 -1.149 -1.503 -0.268 RESID 28 (I): -1.171 -0.537 ----- 0.502 -2.913 0.778 RESID 29 (S): -9.015 0.187 0.186 -4.157 0.857 -0.983 RESID 30 (E): 3.719 -0.093 1.016 -0.922 -0.429 -0.528 RESID 31 (L): 2.554 -0.234 -0.556 -1.305 -0.673 0.573 RESID 32 (T): 2.232 -0.359 -1.095 1.100 -0.515 0.755 RESID 33 (R): -0.163 0.183 0.955 -0.071 0.626 0.412 RESID 34 (S): 0.145 0.109 ----- -0.025 -0.638 0.491 RESID 35 (A): 0.419 -0.305 -1.176 -0.619 -2.334 0.707 RESID 36 (E): -1.241 0.919 1.707 0.908 ----- 1.261 RESID 37 (T): 3.088 0.151 -0.259 0.281 -0.140 0.886 RESID 38 (A): -1.083 0.241 0.961 -0.506 -1.623 0.400 RESID 39 (F): -0.878 0.216 1.121 1.068 0.732 1.050 RESID 40 (S): 3.470 0.587 0.755 1.180 -0.536 1.005 RESID 41 (N): 3.842 0.059 0.291 -1.159 -2.935 0.243 RESID 42 (E): 3.275 0.347 ----- -0.823 -1.627 0.451 RESID 43 (I): 0.316 0.484 -0.945 2.072 0.184 0.657 RESID 44 (S): -4.418 0.061 0.578 -0.708 -2.328 -0.643 RESID 45 (L): -0.666 0.036 1.289 -0.184 0.161 0.246 RESID 46 (R): -4.082 0.285 -0.271 -4.076 0.363 0.456 RESID 47 (R): 2.424 -0.851 -1.069 0.051 -0.930 -0.351 RESID 48 (P): ----- ----- 0.405 -1.923 -0.683 ----- RESID 49 (D): -1.408 -0.290 0.378 1.398 -0.099 0.216 RESID 50 (N): -3.447 0.144 0.075 -2.300 -1.805 -0.472 RESID 51 (V): 6.577 -0.337 -1.160 -1.069 0.349 -0.353 RESID 52 (P): ----- -0.954 -1.042 -2.230 -4.082 ----- RESID 53 (S): -1.314 0.671 -0.453 -1.413 -1.086 -0.072 RESID 54 (H): 3.430 0.204 -1.895 -0.738 -2.917 -0.176 RESID 55 (K): -2.805 0.150 -2.238 -2.749 0.421 0.074 RESID 56 (F): 4.641 -0.243 -0.868 -0.341 -3.270 1.552 RESID 57 (H): 6.959 -0.165 -1.643 -0.744 -0.962 -0.315 RESID 58 (S): -0.632 0.034 1.886 -1.209 -0.620 0.722 RESID 59 (S): -3.809 -0.079 0.154 -1.723 -0.635 0.405 RESID 60 (K): -2.669 -0.201 -1.298 -0.404 -0.669 -0.220 RESID 61 (I): -2.340 0.286 -0.041 -0.020 -0.248 0.012 RESID 62 (K): 0.882 0.532 -0.258 -1.340 -0.342 0.972 RESID 63 (M): -0.797 0.697 0.060 -1.889 1.535 0.794 RESID 64 (Y): 0.550 -0.613 0.244 0.351 -4.953 -0.263 RESID 65 (D): 4.386 -0.283 0.772 -1.080 -2.250 0.861 RESID 66 (E): 2.179 -0.133 0.852 -0.881 -0.926 0.337 RESID 67 (E): 0.134 0.009 1.098 -0.944 -1.001 -0.064 RESID 68 (L): 2.911 -0.474 0.233 -1.153 -0.707 0.354 RESID 69 (N): 1.526 -0.207 ----- -1.230 -1.974 0.463 RESID 70 (K): -2.598 -0.059 ----- -0.974 -0.576 -0.302 RESID 71 (W): -0.753 0.288 -0.219 -2.786 -1.089 0.132 RESID 72 (V): -4.047 0.099 0.955 -1.596 -1.419 0.654 RESID 73 (D): -0.478 0.066 ----- 1.669 -2.035 0.485 RESID 74 (L): 3.627 0.033 -2.079 -1.306 -1.430 0.121 RESID 75 (I): -1.006 0.138 -0.061 -0.215 0.832 1.061 RESID 76 (R): -0.681 0.167 -0.149 -1.369 1.726 0.216 RESID 77 (E): 4.982 -0.180 2.111 1.074 -1.940 0.442 RESID 78 (D): -0.832 0.355 0.629 -0.734 -1.817 -0.362 RESID 79 (Q): -1.632 -0.033 0.446 -1.068 3.210 -0.973 RESID 80 (L): -4.064 -0.175 -1.792 -0.309 1.340 -0.611 RESID 81 (T): 0.345 0.732 -1.828 -4.905 1.982 -0.742 RESID 82 (D): 4.512 -0.527 2.141 -1.049 -0.686 -0.480 RESID 83 (Y): 10.984 -1.318 0.933 1.889 -2.894 2.084 RESID 84 (C): -4.073 0.582 -2.713 -3.020 -1.161 -0.676 RESID 85 (Q): -4.891 0.194 ----- -1.371 -1.898 1.164 RESID 86 (L): 1.027 1.348 ----- -2.483 -1.114 1.018 RESID 87 (Y): 0.254 0.265 -0.151 -0.542 -1.292 1.372 RESID 88 (V): 3.620 0.301 -0.715 -0.703 -2.271 0.245 RESID 89 (F): -1.191 -0.827 0.649 0.369 -0.578 -0.205 RESID 90 (Q): -3.112 0.420 ----- 0.180 -0.353 0.288 RESID 91 (P): ----- -0.140 ----- -0.129 -0.164 ----- RESID 92 (P): ----- ----- -0.502 0.033 ----- ----- RESID 93 (N): 11.510 -0.295 ----- 0.066 ----- -0.521 RESID 94 (E): -3.734 1.107 -0.088 1.409 ----- -0.185 RESID 95 (W): -3.982 0.285 1.717 -0.358 0.666 0.220 RESID 96 (H): 2.071 0.435 -0.080 -3.587 1.974 1.270 RESID 97 (K): 3.114 0.179 -0.856 -1.753 0.326 0.808 RESID 98 (E): -0.638 0.352 0.432 -1.218 -1.698 0.127 RESID 99 (S): 2.754 0.213 ----- -1.325 0.652 -0.090 RESID 100 (Q): 1.623 0.255 -0.746 -1.113 ----- -0.410 RESID 101 (K): -4.346 0.396 -0.516 0.287 0.152 -1.182 RESID 102 (E): 1.031 -0.200 -0.613 -1.366 -1.075 0.048 RESID 103 (I): 7.247 -0.671 0.031 1.403 -1.021 0.235 RESID 105 (P): ----- -0.046 0.581 -0.459 -1.762 ----- RESID 106 (A): 1.139 -0.148 0.465 -0.019 -1.700 0.320 RESID 107 (M): -0.644 0.332 0.230 -3.156 1.978 0.606 RESID 108 (K): 0.585 -0.002 -0.669 0.216 -1.726 0.240 DATA CS_STAT_INFO N RMS: 3.689 ppm Count: 96 Average Difference: -0.495 +/- 3.675 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 98 Average Difference: -0.048 +/- 0.482 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 88 Average Difference: 0.076 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.654 ppm Count: 103 Average Difference: 0.770 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 1.705 ppm Count: 98 Average Difference: 0.873 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 96 Average Difference: -0.266 +/- 0.632 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 123.472 0.376 RESID 2 (A): HA 4.407 4.407 4.399 0.008 RESID 2 (A): C 175.678 175.678 176.080 -0.402 RESID 2 (A): CA 51.309 51.309 51.147 0.162 RESID 2 (A): CB 19.171 19.171 20.263 -1.092 RESID 2 (A): H 7.914 7.914 8.089 -0.175 RESID 3 (F): N 124.636 124.636 121.061 3.575 RESID 3 (F): HA 4.605 4.605 4.556 0.049 RESID 3 (F): C 173.742 173.742 174.508 -0.766 RESID 3 (F): CA 56.250 56.250 57.249 -0.999 RESID 3 (F): CB 39.930 39.930 40.928 -0.998 RESID 3 (F): H 9.060 9.060 8.082 0.978 RESID 4 (L): N 130.373 130.373 121.697 8.676 RESID 4 (L): HA 5.622 5.622 4.650 0.972 RESID 4 (L): C 176.580 176.580 174.831 1.749 RESID 4 (L): CA 52.724 52.724 53.588 -0.864 RESID 4 (L): CB 44.199 44.199 44.507 -0.308 RESID 4 (L): H 8.466 8.466 8.779 -0.313 RESID 5 (V): N 114.967 114.967 117.948 -2.981 RESID 5 (V): HA 4.508 4.508 5.013 -0.505 RESID 5 (V): C 173.306 173.306 174.043 -0.737 RESID 5 (V): CA 59.186 59.186 59.355 -0.169 RESID 5 (V): CB 35.148 35.148 35.793 -0.645 RESID 5 (V): H 8.750 8.750 8.488 0.262 RESID 6 (Q): N 122.337 122.337 122.153 0.184 RESID 6 (Q): HA 5.235 5.235 5.024 0.211 RESID 6 (Q): C 175.328 175.328 174.994 0.334 RESID 6 (Q): CA 53.721 53.721 54.125 -0.404 RESID 6 (Q): CB 31.301 31.301 32.447 -1.147 RESID 6 (Q): H 8.596 8.596 7.973 0.623 RESID 7 (V): N 119.805 119.805 115.977 3.828 RESID 7 (V): HA 4.719 4.719 4.874 -0.155 RESID 7 (V): C 172.224 172.224 173.498 -1.274 RESID 7 (V): CA 59.154 59.154 60.339 -1.185 RESID 7 (V): CB 33.347 33.347 35.302 -1.955 RESID 7 (V): H 9.634 9.634 8.188 1.446 RESID 8 (A): N 127.863 127.863 126.374 1.489 RESID 8 (A): HA 6.069 6.069 4.995 1.074 RESID 8 (A): C 174.920 174.920 174.814 0.106 RESID 8 (A): CA 48.242 48.242 50.664 -2.422 RESID 8 (A): CB 22.037 22.037 22.592 -0.555 RESID 8 (A): H 8.323 8.323 8.082 0.241 RESID 9 (A): N 115.648 115.648 120.067 -4.419 RESID 9 (A): HA 3.724 3.724 4.895 -1.171 RESID 9 (A): C 175.484 175.484 174.743 0.741 RESID 9 (A): CA 50.127 50.127 50.717 -0.590 RESID 9 (A): CB 20.418 20.418 22.296 -1.878 RESID 9 (A): H 7.931 7.931 7.910 0.021 RESID 10 (D): N 119.695 119.695 119.246 0.449 RESID 10 (D): HA 4.781 4.781 4.836 -0.055 RESID 10 (D): CA 53.559 53.559 54.340 -0.781 RESID 10 (D): CB 42.983 42.983 44.792 -1.809 RESID 10 (D): H 7.800 7.800 7.752 0.048 RESID 11 (I): N 119.990 119.990 123.688 -3.698 RESID 11 (I): HA 3.791 3.791 4.873 -1.082 RESID 11 (I): CA 65.694 65.694 60.010 5.684 RESID 11 (I): CB 36.145 36.145 40.421 -4.276 RESID 11 (I): H 8.601 8.601 7.493 1.108 RESID 12 (F): CA 60.254 60.254 61.397 -1.143 RESID 12 (F): CB 40.503 40.503 39.039 1.464 RESID 13 (N): N 126.142 126.142 115.861 10.281 RESID 13 (N): C 173.971 173.971 175.132 -1.161 RESID 13 (N): CA 53.742 53.742 54.575 -0.833 RESID 13 (N): CB 37.740 37.740 38.971 -1.230 RESID 13 (N): H 9.637 9.637 8.168 1.469 RESID 14 (N): N 117.599 117.599 116.499 1.100 RESID 14 (N): HA 5.086 5.086 4.805 0.281 RESID 14 (N): C 172.907 172.907 172.829 0.078 RESID 14 (N): CA 51.447 51.447 52.776 -1.329 RESID 14 (N): CB 41.145 41.145 41.839 -0.694 RESID 14 (N): H 8.261 8.261 7.671 0.589 RESID 15 (K): N 123.014 123.014 122.267 0.747 RESID 15 (K): HA 4.814 4.814 4.676 0.138 RESID 15 (K): C 175.216 175.216 175.199 0.017 RESID 15 (K): CA 54.230 54.230 55.258 -1.028 RESID 15 (K): CB 31.751 31.751 33.376 -1.625 RESID 15 (K): H 8.350 8.350 8.511 -0.161 RESID 16 (V): N 123.989 123.989 119.760 4.229 RESID 16 (V): HA 4.156 4.156 4.446 -0.290 RESID 16 (V): C 173.177 173.177 174.420 -1.243 RESID 16 (V): CA 59.373 59.373 60.475 -1.102 RESID 16 (V): CB 33.186 33.186 34.544 -1.358 RESID 16 (V): H 8.642 8.642 7.881 0.761 RESID 17 (N): N 119.870 119.870 122.397 -2.527 RESID 17 (N): HA 5.476 5.476 4.981 0.495 RESID 17 (N): C 174.527 174.527 173.621 0.906 RESID 17 (N): CA 50.363 50.363 53.063 -2.700 RESID 17 (N): CB 40.665 40.665 41.142 -0.477 RESID 17 (N): H 7.617 7.617 8.430 -0.813 RESID 18 (F): N 126.021 126.021 123.126 2.895 RESID 18 (F): HA 6.173 6.173 4.897 1.276 RESID 18 (F): C 174.816 174.816 174.422 0.394 RESID 18 (F): CA 52.231 52.231 57.143 -4.912 RESID 18 (F): CB 41.159 41.159 44.038 -2.878 RESID 18 (F): H 9.547 9.547 8.485 1.062 RESID 19 (E): N 121.898 121.898 122.548 -0.650 RESID 19 (E): HA 4.649 4.649 4.552 0.097 RESID 19 (E): C 174.617 174.617 175.048 -0.431 RESID 19 (E): CA 53.842 53.842 55.824 -1.982 RESID 19 (E): CB 30.919 30.919 31.736 -0.817 RESID 19 (E): H 8.404 8.404 8.591 -0.187 RESID 20 (L): N 126.961 126.961 127.518 -0.557 RESID 20 (L): HA 4.573 4.573 4.794 -0.221 RESID 20 (L): C 174.463 174.463 174.411 0.052 RESID 20 (L): CA 52.261 52.261 53.665 -1.404 RESID 20 (L): CB 42.543 42.543 45.234 -2.691 RESID 20 (L): H 9.108 9.108 8.337 0.771 RESID 21 (S): N 113.881 113.881 120.420 -6.539 RESID 21 (S): HA 5.229 5.229 4.710 0.519 RESID 21 (S): C 173.461 173.461 173.316 0.145 RESID 21 (S): CA 55.146 55.146 57.848 -2.702 RESID 21 (S): CB 64.085 64.085 65.375 -1.290 RESID 21 (S): H 7.709 7.709 8.387 -0.678 RESID 22 (F): N 123.976 123.976 123.957 0.019 RESID 22 (F): HA 4.996 4.996 5.135 -0.139 RESID 22 (F): C 173.453 173.453 174.609 -1.156 RESID 22 (F): CA 54.169 54.169 53.920 0.249 RESID 22 (F): CB 40.912 40.912 39.937 0.975 RESID 22 (F): H 9.126 9.126 9.038 0.088 RESID 26 (P): C 174.963 174.963 176.448 -1.485 RESID 26 (P): CA 61.148 61.148 62.383 -1.235 RESID 26 (P): CB 30.808 30.808 32.224 -1.415 RESID 27 (S): N 110.428 110.428 119.714 -9.286 RESID 27 (S): HA 4.506 4.506 4.676 -0.170 RESID 27 (S): C 175.918 175.918 174.659 1.259 RESID 27 (S): CA 55.568 55.568 56.331 -0.763 RESID 27 (S): CB 63.920 63.920 65.444 -1.524 RESID 27 (S): H 7.741 7.741 7.810 -0.069 RESID 28 (I): N 121.549 121.549 123.152 -1.603 RESID 28 (I): HA 3.586 3.586 4.048 -0.462 RESID 28 (I): CA 63.659 63.659 63.310 0.348 RESID 28 (I): CB 34.788 34.788 37.555 -2.767 RESID 28 (I): H 9.182 9.182 8.447 0.735 RESID 29 (S): N 107.809 107.809 115.764 -7.955 RESID 29 (S): HA 4.436 4.436 4.213 0.223 RESID 29 (S): C 176.793 176.793 177.050 -0.257 RESID 29 (S): CA 56.264 56.264 60.674 -4.410 RESID 29 (S): CB 63.105 63.105 61.940 1.165 RESID 29 (S): H 7.445 7.445 8.489 -1.044 RESID 30 (E): N 124.633 124.633 120.784 3.849 RESID 30 (E): HA 4.080 4.080 4.158 -0.078 RESID 30 (E): C 179.372 179.372 178.622 0.750 RESID 30 (E): CA 57.998 57.998 58.773 -0.775 RESID 30 (E): CB 28.931 28.931 29.346 -0.415 RESID 30 (E): H 7.890 7.890 8.480 -0.590 RESID 31 (L): N 122.222 122.222 120.165 2.057 RESID 31 (L): HA 4.057 4.057 4.295 -0.238 RESID 31 (L): C 177.844 177.844 178.241 -0.397 RESID 31 (L): CA 57.285 57.285 58.038 -0.753 RESID 31 (L): CB 41.171 41.171 42.222 -1.051 RESID 31 (L): H 8.490 8.490 7.662 0.828 RESID 32 (T): N 115.628 115.628 112.303 3.325 RESID 32 (T): HA 3.620 3.620 3.985 -0.365 RESID 32 (T): C 175.673 175.673 176.383 -0.710 RESID 32 (T): CA 67.118 67.118 66.044 1.074 RESID 32 (T): CB 67.904 67.904 68.512 -0.608 RESID 32 (T): H 8.519 8.519 7.657 0.862 RESID 33 (R): N 121.040 121.040 122.063 -1.023 RESID 33 (R): HA 4.278 4.278 4.153 0.125 RESID 33 (R): C 179.408 179.408 177.675 1.733 RESID 33 (R): CA 58.612 58.612 58.387 0.225 RESID 33 (R): CB 29.372 29.372 28.896 0.476 RESID 33 (R): H 8.052 8.052 7.692 0.360 RESID 34 (S): N 115.412 115.412 115.613 -0.201 RESID 34 (S): HA 4.255 4.255 4.064 0.191 RESID 34 (S): CA 61.152 61.152 61.590 -0.438 RESID 34 (S): CB 62.359 62.359 62.791 -0.432 RESID 34 (S): H 8.112 8.112 7.521 0.591 RESID 35 (A): N 124.071 124.071 123.586 0.485 RESID 35 (A): HA 3.687 3.687 4.009 -0.322 RESID 35 (A): C 177.713 177.713 179.138 -1.425 RESID 35 (A): CA 54.325 54.325 54.844 -0.519 RESID 35 (A): CB 16.006 16.006 18.410 -2.404 RESID 35 (A): H 8.728 8.728 7.586 1.142 RESID 36 (E): N 116.036 116.036 116.672 -0.636 RESID 36 (E): HA 3.855 3.855 3.078 0.777 RESID 36 (E): C 180.382 180.382 178.647 1.735 RESID 36 (E): CA 59.651 59.651 58.747 0.904 RESID 36 (E): H 8.981 8.981 7.881 1.100 RESID 37 (T): N 118.853 118.853 112.663 6.190 RESID 37 (T): HA 3.943 3.943 3.934 0.009 RESID 37 (T): C 175.199 175.199 175.850 -0.651 RESID 37 (T): CA 66.141 66.141 65.020 1.121 RESID 37 (T): CB 67.965 67.965 67.745 0.220 RESID 37 (T): H 8.317 8.317 7.618 0.699 RESID 38 (A): N 123.902 123.902 124.539 -0.637 RESID 38 (A): HA 3.959 3.959 3.619 0.340 RESID 38 (A): C 180.402 180.402 179.573 0.829 RESID 38 (A): CA 54.058 54.058 54.634 -0.576 RESID 38 (A): CB 16.346 16.346 17.917 -1.571 RESID 38 (A): H 7.567 7.567 7.222 0.345 RESID 39 (F): N 114.925 114.925 115.008 -0.083 RESID 39 (F): HA 4.416 4.416 4.294 0.122 RESID 39 (F): C 179.142 179.142 177.961 1.181 RESID 39 (F): CA 59.045 59.045 57.434 1.611 RESID 39 (F): CB 38.009 38.009 37.279 0.730 RESID 39 (F): H 8.508 8.508 6.979 1.529 RESID 40 (S): N 118.703 118.703 115.838 2.865 RESID 40 (S): HA 4.388 4.388 4.157 0.231 RESID 40 (S): C 176.669 176.669 176.609 0.060 RESID 40 (S): CA 62.659 62.659 61.977 0.682 RESID 40 (S): CB 61.809 61.809 63.097 -1.288 RESID 40 (S): H 8.736 8.736 8.115 0.621 RESID 41 (N): N 124.178 124.178 119.719 4.459 RESID 41 (N): HA 4.511 4.511 4.546 -0.035 RESID 41 (N): C 177.569 177.569 177.511 0.058 RESID 41 (N): CA 54.704 54.704 55.381 -0.677 RESID 41 (N): CB 35.564 35.564 37.638 -2.074 RESID 41 (N): H 8.303 8.303 8.498 -0.195 RESID 42 (E): N 124.062 124.062 120.428 3.634 RESID 42 (E): HA 4.500 4.500 4.109 0.391 RESID 42 (E): CA 58.133 58.133 59.113 -0.980 RESID 42 (E): CB 28.179 28.179 29.632 -1.453 RESID 42 (E): H 8.026 8.026 7.507 0.519 RESID 43 (I): N 119.669 119.669 119.306 0.363 RESID 43 (I): HA 4.314 4.314 3.847 0.467 RESID 43 (I): C 177.564 177.564 178.409 -0.845 RESID 43 (I): CA 65.865 65.865 63.850 2.015 RESID 43 (I): CB 37.377 37.377 37.237 0.140 RESID 43 (I): H 8.592 8.592 7.948 0.644 RESID 44 (S): N 112.036 112.036 116.854 -4.818 RESID 44 (S): HA 4.144 4.144 4.061 0.083 RESID 44 (S): C 176.824 176.824 176.124 0.700 RESID 44 (S): CA 60.378 60.378 61.078 -0.700 RESID 44 (S): CB 60.909 60.909 63.276 -2.367 RESID 44 (S): H 7.747 7.747 8.317 -0.570 RESID 45 (L): N 119.868 119.868 120.213 -0.345 RESID 45 (L): HA 4.217 4.217 4.261 -0.044 RESID 45 (L): C 179.322 179.322 177.938 1.384 RESID 45 (L): CA 56.083 56.083 56.426 -0.343 RESID 45 (L): CB 41.754 41.754 41.915 -0.161 RESID 45 (L): H 7.751 7.751 7.613 0.138 RESID 46 (R): N 115.109 115.109 119.862 -4.753 RESID 46 (R): HA 4.428 4.428 4.195 0.233 RESID 46 (R): C 176.822 176.822 176.806 0.016 RESID 46 (R): CA 53.391 53.391 57.259 -3.868 RESID 46 (R): CB 30.594 30.594 30.474 0.119 RESID 46 (R): H 7.953 7.953 7.581 0.372 RESID 47 (R): N 122.194 122.194 119.232 2.962 RESID 47 (R): HA 3.902 3.902 4.679 -0.777 RESID 47 (R): C 173.997 173.997 175.323 -1.326 RESID 47 (R): CA 53.940 53.940 54.146 -0.206 RESID 47 (R): CB 29.566 29.566 30.233 -0.667 RESID 47 (R): H 7.843 7.843 8.398 -0.555 RESID 48 (P): C 176.662 176.662 176.521 0.141 RESID 48 (P): CA 60.928 60.928 63.509 -2.581 RESID 48 (P): CB 30.997 30.997 32.461 -1.464 RESID 49 (D): N 118.162 118.162 118.476 -0.314 RESID 49 (D): HA 4.230 4.230 4.679 -0.449 RESID 49 (D): C 176.693 176.693 175.385 1.308 RESID 49 (D): CA 55.636 55.636 53.651 1.985 RESID 49 (D): CB 39.963 39.963 42.475 -2.512 RESID 49 (D): H 8.392 8.392 7.699 0.693 RESID 50 (N): N 112.476 112.476 117.147 -4.671 RESID 50 (N): HA 4.541 4.541 4.556 -0.015 RESID 50 (N): C 174.429 174.429 173.420 1.009 RESID 50 (N): CA 51.990 51.990 54.552 -2.562 RESID 50 (N): CB 36.092 36.092 38.540 -2.448 RESID 50 (N): H 8.063 8.063 8.653 -0.590 RESID 51 (V): N 124.117 124.117 116.523 7.594 RESID 51 (V): HA 4.221 4.221 4.633 -0.412 RESID 51 (V): C 172.818 172.818 173.648 -0.830 RESID 51 (V): CA 58.169 58.169 58.670 -0.501 RESID 51 (V): CB 32.679 32.679 33.311 -0.632 RESID 51 (V): H 7.481 7.481 7.500 -0.019 RESID 52 (P): HA 3.766 3.766 4.564 -0.798 RESID 52 (P): C 176.467 176.467 176.128 0.339 RESID 52 (P): CA 60.048 60.048 63.870 -3.822 RESID 52 (P): CB 29.084 29.084 31.953 -2.869 RESID 53 (S): N 116.636 116.636 118.358 -1.722 RESID 53 (S): HA 4.766 4.766 4.440 0.326 RESID 53 (S): C 173.891 173.891 173.800 0.091 RESID 53 (S): CA 58.770 58.770 57.834 0.936 RESID 53 (S): CB 62.327 62.327 64.445 -2.118 RESID 53 (S): H 8.633 8.633 8.027 0.606 RESID 54 (H): N 120.570 120.570 116.050 4.520 RESID 54 (H): HA 4.838 4.838 4.236 0.602 RESID 54 (H): C 172.328 172.328 173.492 -1.164 RESID 54 (H): CA 54.734 54.734 57.617 -2.883 RESID 54 (H): CB 28.633 28.633 28.978 -0.345 RESID 54 (H): H 7.535 7.535 8.227 -0.692 RESID 55 (K): N 118.551 118.551 119.682 -1.131 RESID 55 (K): HA 4.407 4.407 4.000 0.407 RESID 55 (K): C 174.168 174.168 174.794 -0.626 RESID 55 (K): CA 53.348 53.348 55.145 -1.798 RESID 55 (K): CB 33.649 33.649 33.532 0.117 RESID 55 (K): H 8.705 8.705 7.606 1.099 RESID 56 (F): N 124.637 124.637 121.447 3.190 RESID 56 (F): HA 4.616 4.616 4.945 -0.329 RESID 56 (F): C 174.223 174.223 174.946 -0.723 RESID 56 (F): CA 56.190 56.190 55.915 0.275 RESID 56 (F): CB 36.387 36.387 40.366 -3.979 RESID 56 (F): H 8.945 8.945 7.896 1.049 RESID 57 (H): N 127.585 127.585 119.999 7.586 RESID 57 (H): HA 4.794 4.794 5.029 -0.235 RESID 57 (H): C 172.694 172.694 173.927 -1.233 RESID 57 (H): CA 53.483 53.483 54.831 -1.347 RESID 57 (H): CB 30.798 30.798 30.922 -0.124 RESID 57 (H): H 7.867 7.867 8.253 -0.386 RESID 58 (S): N 117.490 117.490 120.199 -2.709 RESID 58 (S): HA 4.780 4.780 4.858 -0.078 RESID 58 (S): C 176.131 176.131 174.592 1.539 RESID 58 (S): CA 57.243 57.243 58.034 -0.791 RESID 58 (S): CB 63.583 63.583 64.675 -1.092 RESID 58 (S): H 9.345 9.345 8.618 0.727 RESID 59 (S): N 120.126 120.126 121.693 -1.567 RESID 59 (S): HA 4.590 4.590 4.782 -0.192 RESID 59 (S): C 174.912 174.912 174.649 0.263 RESID 59 (S): CA 56.885 56.885 58.035 -1.150 RESID 59 (S): CB 63.075 63.075 64.001 -0.926 RESID 59 (S): H 9.370 9.370 8.890 0.480 RESID 60 (K): N 120.064 120.064 123.255 -3.191 RESID 60 (K): HA 4.555 4.555 4.660 -0.105 RESID 60 (K): C 173.472 173.472 174.781 -1.309 RESID 60 (K): CA 55.235 55.235 55.758 -0.523 RESID 60 (K): CB 33.127 33.127 33.458 -0.331 RESID 60 (K): H 7.555 7.555 7.786 -0.231 RESID 61 (I): N 121.990 121.990 124.396 -2.406 RESID 61 (I): HA 5.296 5.296 4.924 0.372 RESID 61 (I): C 175.756 175.756 175.899 -0.143 RESID 61 (I): CA 60.014 60.014 59.653 0.361 RESID 61 (I): CB 39.800 39.800 40.079 -0.279 RESID 61 (I): H 8.841 8.841 8.766 0.075 RESID 62 (K): N 124.817 124.817 122.224 2.593 RESID 62 (K): HA 5.598 5.598 5.037 0.561 RESID 62 (K): C 174.282 174.282 174.504 -0.222 RESID 62 (K): CA 53.515 53.515 54.825 -1.310 RESID 62 (K): CB 36.751 36.751 37.204 -0.453 RESID 62 (K): H 9.530 9.530 8.601 0.929 RESID 63 (M): N 121.957 121.957 122.293 -0.336 RESID 63 (M): HA 5.587 5.587 5.152 0.435 RESID 63 (M): C 174.111 174.111 173.937 0.174 RESID 63 (M): CA 52.843 52.843 54.506 -1.663 RESID 63 (M): CB 37.451 37.451 36.730 0.721 RESID 63 (M): H 10.034 10.034 9.158 0.876 RESID 64 (Y): N 129.415 129.415 127.115 2.300 RESID 64 (Y): HA 3.674 3.674 4.332 -0.658 RESID 64 (Y): C 173.302 173.302 172.895 0.407 RESID 64 (Y): CA 57.562 57.562 56.681 0.881 RESID 64 (Y): CB 35.197 35.197 40.566 -5.370 RESID 64 (Y): H 8.714 8.714 8.862 -0.148 RESID 65 (D): N 131.284 131.284 127.180 4.104 RESID 65 (D): HA 4.521 4.521 4.761 -0.240 RESID 65 (D): C 176.009 176.009 174.859 1.150 RESID 65 (D): CA 52.015 52.015 52.810 -0.795 RESID 65 (D): CB 41.323 41.323 43.095 -1.772 RESID 65 (D): H 8.250 8.250 7.441 0.809 RESID 66 (E): N 125.474 125.474 124.069 1.405 RESID 66 (E): HA 3.740 3.740 3.892 -0.152 RESID 66 (E): C 177.495 177.495 176.402 1.093 RESID 66 (E): CA 57.272 57.272 57.865 -0.593 RESID 66 (E): CB 28.770 28.770 29.872 -1.102 RESID 66 (E): H 8.608 8.608 8.277 0.331 RESID 67 (E): N 119.296 119.296 118.295 1.001 RESID 67 (E): HA 4.121 4.121 4.130 -0.009 RESID 67 (E): C 178.509 178.509 177.462 1.047 RESID 67 (E): CA 57.122 57.122 58.202 -1.080 RESID 67 (E): CB 28.452 28.452 29.211 -0.759 RESID 67 (E): H 8.264 8.264 8.423 -0.159 RESID 68 (L): N 117.038 117.038 115.669 1.369 RESID 68 (L): HA 4.174 4.174 4.602 -0.428 RESID 68 (L): C 176.938 176.938 177.543 -0.605 RESID 68 (L): CA 53.174 53.174 54.593 -1.419 RESID 68 (L): CB 41.976 41.976 42.661 -0.685 RESID 68 (L): H 7.775 7.775 7.457 0.318 RESID 69 (N): N 117.375 117.375 117.343 0.032 RESID 69 (N): HA 3.943 3.943 4.156 -0.213 RESID 69 (N): CA 53.100 53.100 54.417 -1.317 RESID 69 (N): CB 35.740 35.740 37.550 -1.810 RESID 69 (N): H 8.171 8.171 7.906 0.265 RESID 70 (K): N 113.681 113.681 118.144 -4.463 RESID 70 (K): HA 4.620 4.620 4.713 -0.093 RESID 70 (K): CA 53.634 53.634 54.782 -1.147 RESID 70 (K): CB 35.736 35.736 35.672 0.064 RESID 70 (K): H 7.009 7.009 7.303 -0.294 RESID 71 (W): N 121.885 121.885 123.917 -2.032 RESID 71 (W): HA 5.139 5.139 4.908 0.231 RESID 71 (W): C 176.785 176.785 176.768 0.017 RESID 71 (W): CA 55.751 55.751 58.741 -2.990 RESID 71 (W): CB 28.924 28.924 29.917 -0.993 RESID 71 (W): H 8.783 8.783 8.668 0.115 RESID 72 (V): N 118.730 118.730 122.936 -4.206 RESID 72 (V): HA 4.903 4.903 4.673 0.230 RESID 72 (V): C 175.439 175.439 174.559 0.880 RESID 72 (V): CA 57.816 57.816 59.158 -1.342 RESID 72 (V): CB 34.216 34.216 35.734 -1.518 RESID 72 (V): H 9.692 9.692 9.063 0.629 RESID 73 (D): N 123.194 123.194 122.247 0.947 RESID 73 (D): HA 4.749 4.749 4.865 -0.116 RESID 73 (D): CA 55.429 55.429 54.423 1.006 RESID 73 (D): CB 39.838 39.838 41.644 -1.806 RESID 73 (D): H 8.848 8.848 8.341 0.507 RESID 74 (L): N 125.684 125.684 121.203 4.481 RESID 74 (L): HA 4.535 4.535 4.508 0.027 RESID 74 (L): C 174.390 174.390 176.750 -2.360 RESID 74 (L): CA 53.685 53.685 55.152 -1.467 RESID 74 (L): CB 40.346 40.346 42.757 -2.411 RESID 74 (L): H 8.676 8.676 8.357 0.319 RESID 75 (I): N 125.355 125.355 122.292 3.063 RESID 75 (I): HA 4.511 4.511 4.607 -0.096 RESID 75 (I): C 175.804 175.804 174.945 0.859 RESID 75 (I): CA 60.045 60.045 59.743 0.302 RESID 75 (I): CB 39.599 39.599 39.727 -0.128 RESID 75 (I): H 9.536 9.536 8.546 0.990 RESID 76 (R): N 120.539 120.539 121.607 -1.068 RESID 76 (R): HA 4.757 4.757 4.625 0.132 RESID 76 (R): C 176.334 176.334 176.326 0.008 RESID 76 (R): CA 54.003 54.003 55.553 -1.550 RESID 76 (R): CB 33.792 33.792 32.019 1.773 RESID 76 (R): H 8.727 8.727 8.528 0.199 RESID 77 (E): N 122.107 122.107 119.094 3.013 RESID 77 (E): HA 3.829 3.829 3.967 -0.138 RESID 77 (E): C 177.281 177.281 174.984 2.297 RESID 77 (E): CA 58.665 58.665 57.746 0.919 RESID 77 (E): CB 27.456 27.456 29.316 -1.860 RESID 77 (E): H 9.306 9.306 9.016 0.290 RESID 78 (D): N 115.471 115.471 117.229 -1.758 RESID 78 (D): HA 4.787 4.787 4.412 0.375 RESID 78 (D): C 176.922 176.922 175.814 1.108 RESID 78 (D): CA 53.900 53.900 54.813 -0.913 RESID 78 (D): CB 38.605 38.605 40.323 -1.718 RESID 78 (D): H 8.116 8.116 8.393 -0.277 RESID 79 (Q): N 116.954 116.954 119.501 -2.547 RESID 79 (Q): HA 4.107 4.107 4.102 0.005 RESID 79 (Q): C 177.179 177.179 177.256 -0.077 RESID 79 (Q): CA 56.684 56.684 58.234 -1.550 RESID 79 (Q): CB 32.030 32.030 28.907 3.123 RESID 79 (Q): H 7.589 7.589 8.181 -0.592 RESID 80 (L): N 114.931 114.931 117.549 -2.618 RESID 80 (L): HA 4.279 4.279 4.428 -0.149 RESID 80 (L): C 176.537 176.537 177.384 -0.847 RESID 80 (L): CA 55.009 55.009 55.599 -0.590 RESID 80 (L): CB 42.590 42.590 42.657 -0.067 RESID 80 (L): H 7.525 7.525 8.359 -0.834 RESID 81 (T): N 111.532 111.532 112.938 -1.406 RESID 81 (T): HA 4.798 4.798 4.559 0.239 RESID 81 (T): C 173.632 173.632 173.396 0.236 RESID 81 (T): CA 58.893 58.893 61.096 -2.203 RESID 81 (T): CB 71.124 71.124 71.483 -0.359 RESID 81 (T): H 7.243 7.243 7.478 -0.235 RESID 82 (D): N 121.672 121.672 121.065 0.607 RESID 82 (D): HA 3.659 3.659 4.716 -1.057 RESID 82 (D): C 177.139 177.139 175.297 1.842 RESID 82 (D): CA 55.090 55.090 54.362 0.728 RESID 82 (D): CB 40.164 40.164 40.886 -0.723 RESID 82 (D): H 8.434 8.434 8.863 -0.429 RESID 83 (Y): N 125.759 125.759 117.604 8.155 RESID 83 (Y): HA 3.536 3.536 5.075 -1.539 RESID 83 (Y): C 175.764 175.764 174.570 1.194 RESID 83 (Y): CA 59.897 59.897 58.688 1.209 RESID 83 (Y): CB 37.491 37.491 40.474 -2.983 RESID 83 (Y): H 9.623 9.623 7.761 1.862 RESID 84 (C): N 116.406 116.406 117.369 -0.963 RESID 84 (C): HA 4.572 4.572 4.257 0.315 RESID 84 (C): C 170.458 170.458 173.634 -3.176 RESID 84 (C): CA 56.588 56.588 59.816 -3.228 RESID 84 (C): CB 27.649 27.649 27.417 0.232 RESID 84 (C): H 8.086 8.086 8.777 -0.691 RESID 85 (Q): N 119.803 119.803 122.226 -2.423 RESID 85 (Q): HA 4.958 4.958 4.761 0.197 RESID 85 (Q): CA 53.660 53.660 55.203 -1.543 RESID 85 (Q): CB 28.920 28.920 30.516 -1.596 RESID 85 (Q): H 9.336 9.336 8.343 0.993 RESID 86 (L): N 126.206 126.206 125.565 0.641 RESID 86 (L): HA 6.136 6.136 4.727 1.409 RESID 86 (L): CA 51.761 51.761 54.325 -2.564 RESID 86 (L): CB 43.592 43.592 45.545 -1.953 RESID 86 (L): H 9.550 9.550 8.481 1.069 RESID 87 (Y): N 124.878 124.878 126.475 -1.597 RESID 87 (Y): HA 5.193 5.193 4.910 0.283 RESID 87 (Y): C 173.274 173.274 173.335 -0.061 RESID 87 (Y): CA 56.408 56.408 56.656 -0.248 RESID 87 (Y): CB 41.175 41.175 42.426 -1.251 RESID 87 (Y): H 9.704 9.704 8.554 1.150 RESID 88 (V): N 128.251 128.251 125.123 3.128 RESID 88 (V): HA 4.738 4.738 4.414 0.324 RESID 88 (V): C 173.695 173.695 174.490 -0.795 RESID 88 (V): CA 60.442 60.442 61.087 -0.645 RESID 88 (V): CB 31.882 31.882 33.763 -1.881 RESID 88 (V): H 8.197 8.197 7.914 0.283 RESID 89 (F): N 125.336 125.336 126.672 -1.336 RESID 89 (F): HA 4.568 4.568 4.954 -0.386 RESID 89 (F): C 175.594 175.594 174.536 1.058 RESID 89 (F): CA 57.083 57.083 57.071 0.012 RESID 89 (F): CB 40.211 40.211 41.084 -0.873 RESID 89 (F): H 8.857 8.857 9.004 -0.147 RESID 90 (Q): N 118.285 118.285 119.948 -1.663 RESID 90 (Q): HA 5.341 5.341 5.139 0.202 RESID 90 (Q): CA 53.230 53.230 52.887 0.343 RESID 90 (Q): CB 31.523 31.523 30.969 0.554 RESID 90 (Q): H 8.521 8.521 8.357 0.164 RESID 91 (P): HA 4.140 4.140 5.022 -0.882 RESID 91 (P): CA 63.355 63.355 60.962 2.393 RESID 91 (P): CB 30.623 30.623 31.031 -0.408 RESID 92 (P): C 175.790 175.790 176.005 -0.215 RESID 92 (P): CA 62.085 62.085 62.651 -0.566 RESID 93 (N): N 129.941 129.941 117.465 12.476 RESID 93 (N): HA 4.086 4.086 4.758 -0.672 RESID 93 (N): CA 52.760 52.760 53.800 -1.040 RESID 93 (N): H 7.895 7.895 8.668 -0.773 RESID 94 (E): N 116.822 116.822 118.746 -1.924 RESID 94 (E): HA 4.768 4.768 4.054 0.714 RESID 94 (E): C 176.472 176.472 175.753 0.719 RESID 94 (E): CA 56.442 56.442 54.627 1.815 RESID 94 (E): H 8.154 8.154 7.803 0.351 RESID 95 (W): N 117.276 117.276 120.363 -3.087 RESID 95 (W): HA 4.710 4.710 4.700 0.010 RESID 95 (W): C 178.553 178.553 177.336 1.217 RESID 95 (W): CA 57.790 57.790 57.582 0.208 RESID 95 (W): CB 29.392 29.392 28.969 0.423 RESID 95 (W): H 7.443 7.443 7.469 -0.026 RESID 96 (H): N 119.616 119.616 118.512 1.104 RESID 96 (H): HA 4.963 4.963 4.682 0.281 RESID 96 (H): C 175.287 175.287 174.196 1.091 RESID 96 (H): CA 53.688 53.688 55.095 -1.407 RESID 96 (H): CB 31.404 31.404 26.927 4.477 RESID 96 (H): H 8.578 8.578 8.424 0.154 RESID 97 (K): N 124.949 124.949 122.077 2.872 RESID 97 (K): HA 4.530 4.530 4.139 0.391 RESID 97 (K): C 175.296 175.296 176.141 -0.845 RESID 97 (K): CA 54.256 54.256 56.413 -2.157 RESID 97 (K): CB 33.260 33.260 32.674 0.586 RESID 97 (K): H 8.663 8.663 7.684 0.979 RESID 98 (E): N 122.717 122.717 124.666 -1.949 RESID 98 (E): HA 4.773 4.773 4.497 0.276 RESID 98 (E): C 176.262 176.262 175.357 0.905 RESID 98 (E): CA 55.303 55.303 55.120 0.183 RESID 98 (E): CB 29.037 29.037 31.770 -2.733 RESID 98 (E): H 8.612 8.612 8.423 0.189 RESID 99 (S): N 120.989 120.989 117.866 3.123 RESID 99 (S): HA 4.826 4.826 4.574 0.252 RESID 99 (S): CA 56.283 56.283 58.003 -1.720 RESID 99 (S): CB 66.005 66.005 63.742 2.263 RESID 99 (S): H 8.238 8.238 8.502 -0.264 RESID 100 (Q): N 123.467 123.467 123.462 0.005 RESID 100 (Q): HA 4.781 4.781 4.488 0.293 RESID 100 (Q): C 175.603 175.603 173.657 1.946 RESID 100 (Q): CA 54.576 54.576 55.877 -1.300 RESID 100 (Q): H 8.239 8.239 8.423 -0.184 RESID 101 (K): N 119.556 119.556 122.113 -2.557 RESID 101 (K): HA 4.780 4.780 4.582 0.198 RESID 101 (K): C 176.011 176.011 175.606 0.405 RESID 101 (K): CA 56.113 56.113 55.356 0.757 RESID 101 (K): CB 33.508 33.508 34.193 -0.685 RESID 101 (K): H 7.339 7.339 8.343 -1.004 RESID 102 (E): N 120.280 120.280 121.686 -1.406 RESID 102 (E): HA 4.044 4.044 4.329 -0.285 RESID 102 (E): C 176.058 176.058 176.555 -0.497 RESID 102 (E): CA 55.167 55.167 55.960 -0.793 RESID 102 (E): CB 28.974 28.974 30.436 -1.462 RESID 102 (E): H 8.506 8.506 8.364 0.142 RESID 103 (I): N 124.001 124.001 118.194 5.807 RESID 103 (I): HA 3.927 3.927 4.584 -0.657 RESID 103 (I): C 174.491 174.491 174.330 0.161 RESID 103 (I): CA 58.695 58.695 57.160 1.535 RESID 103 (I): CB 37.060 37.060 37.440 -0.379 RESID 103 (I): H 8.547 8.547 8.427 0.120 RESID 105 (P): HA 4.368 4.368 4.386 -0.018 RESID 105 (P): C 176.720 176.720 175.856 0.864 RESID 105 (P): CA 61.702 61.702 62.033 -0.331 RESID 105 (P): CB 30.859 30.859 32.239 -1.380 RESID 106 (A): N 125.340 125.340 124.230 1.110 RESID 106 (A): HA 4.047 4.047 4.263 -0.216 RESID 106 (A): C 177.824 177.824 177.250 0.574 RESID 106 (A): CA 51.771 51.771 51.975 -0.204 RESID 106 (A): CB 17.804 17.804 19.482 -1.678 RESID 106 (A): H 8.529 8.529 8.367 0.162 RESID 107 (M): N 119.863 119.863 120.000 -0.137 RESID 107 (M): HA 4.975 4.975 4.727 0.248 RESID 107 (M): C 175.822 175.822 175.128 0.694 RESID 107 (M): CA 52.194 52.194 55.233 -3.038 RESID 107 (M): CB 35.703 35.703 33.427 2.276 RESID 107 (M): H 8.513 8.513 7.980 0.533 RESID 108 (K): N 123.688 123.688 122.641 1.047 RESID 108 (K): HA 4.658 4.658 4.779 -0.121 RESID 108 (K): C 174.241 174.241 174.915 -0.674 RESID 108 (K): CA 54.057 54.057 53.961 0.096 RESID 108 (K): CB 30.358 30.358 32.730 -2.372 RESID 108 (K): H 8.741 8.741 8.418 0.323 N HA C CA CB H RESID 3 (F): 3.575 0.049 -0.766 -0.999 -0.998 0.978 RESID 4 (L): 8.676 0.972 1.749 -0.864 -0.308 -0.313 RESID 5 (V): -2.981 -0.505 -0.737 -0.169 -0.645 0.262 RESID 6 (Q): 0.184 0.211 0.334 -0.404 -1.147 0.623 RESID 7 (V): 3.828 -0.155 -1.274 -1.185 -1.955 1.446 RESID 8 (A): 1.489 1.074 0.106 -2.422 -0.555 0.241 RESID 9 (A): -4.419 -1.171 0.741 -0.590 -1.878 0.021 RESID 10 (D): 0.449 -0.055 ----- -0.781 -1.809 0.048 RESID 11 (I): -3.698 -1.082 ----- 5.684 -4.276 1.108 RESID 12 (F): ----- ----- ----- -1.143 1.464 ----- RESID 13 (N): 10.281 ----- -1.161 -0.833 -1.230 1.469 RESID 14 (N): 1.100 0.281 0.078 -1.329 -0.694 0.589 RESID 15 (K): 0.747 0.138 0.017 -1.028 -1.625 -0.161 RESID 16 (V): 4.229 -0.290 -1.243 -1.102 -1.358 0.761 RESID 17 (N): -2.527 0.495 0.906 -2.700 -0.477 -0.813 RESID 18 (F): 2.895 1.276 0.394 -4.912 -2.878 1.062 RESID 19 (E): -0.650 0.097 -0.431 -1.982 -0.817 -0.187 RESID 20 (L): -0.557 -0.221 0.052 -1.404 -2.691 0.771 RESID 21 (S): -6.539 0.519 0.145 -2.702 -1.290 -0.678 RESID 22 (F): 0.019 -0.139 -1.156 0.249 0.975 0.088 RESID 26 (P): ----- ----- -1.485 -1.235 -1.415 ----- RESID 27 (S): -9.286 -0.170 1.259 -0.763 -1.524 -0.069 RESID 28 (I): -1.603 -0.462 ----- 0.348 -2.767 0.735 RESID 29 (S): -7.955 0.223 -0.257 -4.410 1.165 -1.044 RESID 30 (E): 3.849 -0.078 0.750 -0.775 -0.415 -0.590 RESID 31 (L): 2.057 -0.238 -0.397 -0.753 -1.051 0.828 RESID 32 (T): 3.325 -0.365 -0.710 1.074 -0.608 0.862 RESID 33 (R): -1.023 0.125 1.733 0.225 0.476 0.360 RESID 34 (S): -0.201 0.191 ----- -0.438 -0.432 0.591 RESID 35 (A): 0.485 -0.322 -1.425 -0.519 -2.404 1.142 RESID 36 (E): -0.636 0.777 1.735 0.904 ----- 1.100 RESID 37 (T): 6.190 0.009 -0.651 1.121 0.220 0.699 RESID 38 (A): -0.637 0.340 0.829 -0.576 -1.571 0.345 RESID 39 (F): -0.083 0.122 1.181 1.611 0.730 1.529 RESID 40 (S): 2.865 0.231 0.060 0.682 -1.288 0.621 RESID 41 (N): 4.459 -0.035 0.058 -0.677 -2.074 -0.195 RESID 42 (E): 3.634 0.391 ----- -0.980 -1.453 0.519 RESID 43 (I): 0.363 0.467 -0.845 2.015 0.140 0.644 RESID 44 (S): -4.818 0.083 0.700 -0.700 -2.367 -0.570 RESID 45 (L): -0.345 -0.044 1.384 -0.343 -0.161 0.138 RESID 46 (R): -4.753 0.233 0.016 -3.868 0.119 0.372 RESID 47 (R): 2.962 -0.777 -1.326 -0.206 -0.667 -0.555 RESID 48 (P): ----- ----- 0.141 -2.581 -1.464 ----- RESID 49 (D): -0.314 -0.449 1.308 1.985 -2.512 0.693 RESID 50 (N): -4.671 -0.015 1.009 -2.562 -2.448 -0.590 RESID 51 (V): 7.594 -0.412 -0.830 -0.501 -0.632 -0.019 RESID 52 (P): ----- -0.798 0.339 -3.822 -2.869 ----- RESID 53 (S): -1.722 0.326 0.091 0.936 -2.118 0.606 RESID 54 (H): 4.520 0.602 -1.164 -2.883 -0.345 -0.692 RESID 55 (K): -1.131 0.407 -0.626 -1.798 0.117 1.099 RESID 56 (F): 3.190 -0.329 -0.723 0.275 -3.979 1.049 RESID 57 (H): 7.586 -0.235 -1.233 -1.347 -0.124 -0.386 RESID 58 (S): -2.709 -0.078 1.539 -0.791 -1.092 0.727 RESID 59 (S): -1.567 -0.192 0.263 -1.150 -0.926 0.480 RESID 60 (K): -3.191 -0.105 -1.309 -0.523 -0.331 -0.231 RESID 61 (I): -2.406 0.372 -0.143 0.361 -0.279 0.075 RESID 62 (K): 2.593 0.561 -0.222 -1.310 -0.453 0.929 RESID 63 (M): -0.336 0.435 0.174 -1.663 0.721 0.876 RESID 64 (Y): 2.300 -0.658 0.407 0.881 -5.370 -0.148 RESID 65 (D): 4.104 -0.240 1.150 -0.795 -1.772 0.809 RESID 66 (E): 1.405 -0.152 1.093 -0.593 -1.102 0.331 RESID 67 (E): 1.001 -0.009 1.047 -1.080 -0.759 -0.159 RESID 68 (L): 1.369 -0.428 -0.605 -1.419 -0.685 0.318 RESID 69 (N): 0.032 -0.213 ----- -1.317 -1.810 0.265 RESID 70 (K): -4.463 -0.093 ----- -1.147 0.064 -0.294 RESID 71 (W): -2.032 0.231 0.017 -2.990 -0.993 0.115 RESID 72 (V): -4.206 0.230 0.880 -1.342 -1.518 0.629 RESID 73 (D): 0.947 -0.116 ----- 1.006 -1.806 0.507 RESID 74 (L): 4.481 0.027 -2.360 -1.467 -2.411 0.319 RESID 75 (I): 3.063 -0.096 0.859 0.302 -0.128 0.990 RESID 76 (R): -1.068 0.132 0.008 -1.550 1.773 0.199 RESID 77 (E): 3.013 -0.138 2.297 0.919 -1.860 0.290 RESID 78 (D): -1.758 0.375 1.108 -0.913 -1.718 -0.277 RESID 79 (Q): -2.547 0.005 -0.077 -1.550 3.123 -0.592 RESID 80 (L): -2.618 -0.149 -0.847 -0.590 -0.067 -0.834 RESID 81 (T): -1.406 0.239 0.236 -2.203 -0.359 -0.235 RESID 82 (D): 0.607 -1.057 1.842 0.728 -0.723 -0.429 RESID 83 (Y): 8.155 -1.539 1.194 1.209 -2.983 1.862 RESID 84 (C): -0.963 0.315 -3.176 -3.228 0.232 -0.691 RESID 85 (Q): -2.423 0.197 ----- -1.543 -1.596 0.993 RESID 86 (L): 0.641 1.409 ----- -2.564 -1.953 1.069 RESID 87 (Y): -1.597 0.283 -0.061 -0.248 -1.251 1.150 RESID 88 (V): 3.128 0.324 -0.795 -0.645 -1.881 0.283 RESID 89 (F): -1.336 -0.386 1.058 0.012 -0.873 -0.147 RESID 90 (Q): -1.663 0.202 ----- 0.343 0.554 0.164 RESID 91 (P): ----- -0.882 ----- 2.393 -0.408 ----- RESID 92 (P): ----- ----- -0.215 -0.566 ----- ----- RESID 93 (N): 12.476 -0.672 ----- -1.040 ----- -0.773 RESID 94 (E): -1.924 0.714 0.719 1.815 ----- 0.351 RESID 95 (W): -3.087 0.010 1.217 0.208 0.423 -0.026 RESID 96 (H): 1.104 0.281 1.091 -1.407 4.477 0.154 RESID 97 (K): 2.872 0.391 -0.845 -2.157 0.586 0.979 RESID 98 (E): -1.949 0.276 0.905 0.183 -2.733 0.189 RESID 99 (S): 3.123 0.252 ----- -1.720 2.263 -0.264 RESID 100 (Q): 0.005 0.293 1.946 -1.300 ----- -0.184 RESID 101 (K): -2.557 0.198 0.405 0.757 -0.685 -1.004 RESID 102 (E): -1.406 -0.285 -0.497 -0.793 -1.462 0.142 RESID 103 (I): 5.807 -0.657 0.161 1.535 -0.379 0.120 RESID 105 (P): ----- -0.018 0.864 -0.331 -1.380 ----- RESID 106 (A): 1.110 -0.216 0.574 -0.204 -1.678 0.162 RESID 107 (M): -0.137 0.248 0.694 -3.038 2.276 0.533 RESID 108 (K): 1.047 -0.121 -0.674 0.096 -2.372 0.323 DATA CS_STAT_INFO N RMS: 3.693 ppm Count: 96 Average Difference: -0.473 +/- 3.682 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 98 Average Difference: -0.008 +/- 0.480 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 88 Average Difference: -0.116 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.672 ppm Count: 103 Average Difference: 0.713 +/- 1.519 ppm DATA CS_STAT_INFO CB RMS: 1.716 ppm Count: 98 Average Difference: 0.922 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 96 Average Difference: -0.275 +/- 0.621 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 124.362 -0.514 RESID 2 (A): HA 4.407 4.407 4.406 0.001 RESID 2 (A): C 175.678 175.678 176.359 -0.681 RESID 2 (A): CA 51.309 51.309 51.214 0.095 RESID 2 (A): CB 19.171 19.171 20.408 -1.237 RESID 2 (A): H 7.914 7.914 7.535 0.379 RESID 3 (F): N 124.636 124.636 120.935 3.701 RESID 3 (F): HA 4.605 4.605 4.850 -0.245 RESID 3 (F): C 173.742 173.742 174.500 -0.758 RESID 3 (F): CA 56.250 56.250 57.476 -1.226 RESID 3 (F): CB 39.930 39.930 40.827 -0.897 RESID 3 (F): H 9.060 9.060 8.281 0.779 RESID 4 (L): N 130.373 130.373 123.081 7.292 RESID 4 (L): HA 5.622 5.622 4.796 0.826 RESID 4 (L): C 176.580 176.580 175.154 1.426 RESID 4 (L): CA 52.724 52.724 53.074 -0.350 RESID 4 (L): CB 44.199 44.199 44.420 -0.221 RESID 4 (L): H 8.466 8.466 8.786 -0.320 RESID 5 (V): N 114.967 114.967 117.683 -2.716 RESID 5 (V): HA 4.508 4.508 4.990 -0.482 RESID 5 (V): C 173.306 173.306 174.177 -0.871 RESID 5 (V): CA 59.186 59.186 59.040 0.146 RESID 5 (V): CB 35.148 35.148 35.490 -0.342 RESID 5 (V): H 8.750 8.750 8.521 0.229 RESID 6 (Q): N 122.337 122.337 122.649 -0.312 RESID 6 (Q): HA 5.235 5.235 4.929 0.306 RESID 6 (Q): C 175.328 175.328 175.148 0.180 RESID 6 (Q): CA 53.721 53.721 54.143 -0.422 RESID 6 (Q): CB 31.301 31.301 31.875 -0.574 RESID 6 (Q): H 8.596 8.596 7.876 0.720 RESID 7 (V): N 119.805 119.805 115.981 3.824 RESID 7 (V): HA 4.719 4.719 4.887 -0.168 RESID 7 (V): C 172.224 172.224 173.375 -1.151 RESID 7 (V): CA 59.154 59.154 59.788 -0.634 RESID 7 (V): CB 33.347 33.347 35.003 -1.656 RESID 7 (V): H 9.634 9.634 8.011 1.623 RESID 8 (A): N 127.863 127.863 125.974 1.889 RESID 8 (A): HA 6.069 6.069 5.391 0.678 RESID 8 (A): C 174.920 174.920 174.843 0.077 RESID 8 (A): CA 48.242 48.242 50.599 -2.357 RESID 8 (A): CB 22.037 22.037 23.095 -1.058 RESID 8 (A): H 8.323 8.323 8.071 0.252 RESID 9 (A): N 115.648 115.648 120.096 -4.448 RESID 9 (A): HA 3.724 3.724 4.790 -1.066 RESID 9 (A): C 175.484 175.484 174.607 0.877 RESID 9 (A): CA 50.127 50.127 50.096 0.031 RESID 9 (A): CB 20.418 20.418 22.453 -2.035 RESID 9 (A): H 7.931 7.931 7.925 0.006 RESID 10 (D): N 119.695 119.695 120.365 -0.670 RESID 10 (D): HA 4.781 4.781 5.222 -0.441 RESID 10 (D): CA 53.559 53.559 53.357 0.202 RESID 10 (D): CB 42.983 42.983 42.682 0.301 RESID 10 (D): H 7.800 7.800 7.712 0.088 RESID 11 (I): N 119.990 119.990 126.248 -6.258 RESID 11 (I): HA 3.791 3.791 4.422 -0.631 RESID 11 (I): CA 65.694 65.694 60.903 4.791 RESID 11 (I): CB 36.145 36.145 41.222 -5.077 RESID 11 (I): H 8.601 8.601 7.688 0.913 RESID 12 (F): CA 60.254 60.254 59.210 1.044 RESID 12 (F): CB 40.503 40.503 38.331 2.172 RESID 13 (N): N 126.142 126.142 114.477 11.665 RESID 13 (N): C 173.971 173.971 173.895 0.076 RESID 13 (N): CA 53.742 53.742 53.965 -0.223 RESID 13 (N): CB 37.740 37.740 37.995 -0.255 RESID 13 (N): H 9.637 9.637 8.586 1.051 RESID 14 (N): N 117.599 117.599 115.402 2.197 RESID 14 (N): HA 5.086 5.086 4.890 0.196 RESID 14 (N): C 172.907 172.907 173.538 -0.631 RESID 14 (N): CA 51.447 51.447 51.963 -0.516 RESID 14 (N): CB 41.145 41.145 41.851 -0.706 RESID 14 (N): H 8.261 8.261 8.010 0.251 RESID 15 (K): N 123.014 123.014 121.585 1.429 RESID 15 (K): HA 4.814 4.814 4.821 -0.007 RESID 15 (K): C 175.216 175.216 175.572 -0.356 RESID 15 (K): CA 54.230 54.230 55.722 -1.492 RESID 15 (K): CB 31.751 31.751 32.814 -1.063 RESID 15 (K): H 8.350 8.350 8.428 -0.078 RESID 16 (V): N 123.989 123.989 125.596 -1.607 RESID 16 (V): HA 4.156 4.156 4.250 -0.094 RESID 16 (V): C 173.177 173.177 173.804 -0.627 RESID 16 (V): CA 59.373 59.373 60.492 -1.119 RESID 16 (V): CB 33.186 33.186 33.668 -0.482 RESID 16 (V): H 8.642 8.642 8.031 0.611 RESID 17 (N): N 119.870 119.870 127.011 -7.141 RESID 17 (N): HA 5.476 5.476 5.275 0.201 RESID 17 (N): C 174.527 174.527 174.033 0.494 RESID 17 (N): CA 50.363 50.363 52.117 -1.754 RESID 17 (N): CB 40.665 40.665 41.506 -0.841 RESID 17 (N): H 7.617 7.617 8.593 -0.976 RESID 18 (F): N 126.021 126.021 123.581 2.440 RESID 18 (F): HA 6.173 6.173 4.740 1.433 RESID 18 (F): C 174.816 174.816 174.838 -0.022 RESID 18 (F): CA 52.231 52.231 57.022 -4.791 RESID 18 (F): CB 41.159 41.159 42.832 -1.673 RESID 18 (F): H 9.547 9.547 8.381 1.166 RESID 19 (E): N 121.898 121.898 122.215 -0.317 RESID 19 (E): HA 4.649 4.649 4.518 0.131 RESID 19 (E): C 174.617 174.617 175.429 -0.812 RESID 19 (E): CA 53.842 53.842 55.897 -2.055 RESID 19 (E): CB 30.919 30.919 31.109 -0.190 RESID 19 (E): H 8.404 8.404 8.578 -0.174 RESID 20 (L): N 126.961 126.961 127.092 -0.131 RESID 20 (L): HA 4.573 4.573 4.833 -0.260 RESID 20 (L): C 174.463 174.463 174.357 0.106 RESID 20 (L): CA 52.261 52.261 54.035 -1.774 RESID 20 (L): CB 42.543 42.543 45.582 -3.039 RESID 20 (L): H 9.108 9.108 8.313 0.795 RESID 21 (S): N 113.881 113.881 119.442 -5.561 RESID 21 (S): HA 5.229 5.229 4.769 0.460 RESID 21 (S): C 173.461 173.461 173.560 -0.099 RESID 21 (S): CA 55.146 55.146 57.186 -2.040 RESID 21 (S): CB 64.085 64.085 65.867 -1.782 RESID 21 (S): H 7.709 7.709 8.161 -0.452 RESID 22 (F): N 123.976 123.976 122.732 1.244 RESID 22 (F): HA 4.996 4.996 5.026 -0.030 RESID 22 (F): C 173.453 173.453 174.800 -1.347 RESID 22 (F): CA 54.169 54.169 54.083 0.086 RESID 22 (F): CB 40.912 40.912 39.614 1.298 RESID 22 (F): H 9.126 9.126 9.091 0.035 RESID 26 (P): C 174.963 174.963 176.037 -1.074 RESID 26 (P): CA 61.148 61.148 62.543 -1.395 RESID 26 (P): CB 30.808 30.808 31.867 -1.059 RESID 27 (S): N 110.428 110.428 118.414 -7.986 RESID 27 (S): HA 4.506 4.506 4.659 -0.153 RESID 27 (S): C 175.918 175.918 174.609 1.309 RESID 27 (S): CA 55.568 55.568 56.730 -1.162 RESID 27 (S): CB 63.920 63.920 65.579 -1.659 RESID 27 (S): H 7.741 7.741 7.988 -0.247 RESID 28 (I): N 121.549 121.549 122.964 -1.415 RESID 28 (I): HA 3.586 3.586 4.504 -0.918 RESID 28 (I): CA 63.659 63.659 62.624 1.035 RESID 28 (I): CB 34.788 34.788 38.010 -3.222 RESID 28 (I): H 9.182 9.182 8.553 0.629 RESID 29 (S): N 107.809 107.809 116.034 -8.225 RESID 29 (S): HA 4.436 4.436 4.185 0.251 RESID 29 (S): C 176.793 176.793 176.605 0.188 RESID 29 (S): CA 56.264 56.264 60.885 -4.621 RESID 29 (S): CB 63.105 63.105 62.799 0.306 RESID 29 (S): H 7.445 7.445 8.480 -1.035 RESID 30 (E): N 124.633 124.633 119.932 4.701 RESID 30 (E): HA 4.080 4.080 4.179 -0.099 RESID 30 (E): C 179.372 179.372 178.454 0.918 RESID 30 (E): CA 57.998 57.998 58.925 -0.927 RESID 30 (E): CB 28.931 28.931 29.313 -0.382 RESID 30 (E): H 7.890 7.890 8.590 -0.700 RESID 31 (L): N 122.222 122.222 120.849 1.373 RESID 31 (L): HA 4.057 4.057 4.335 -0.278 RESID 31 (L): C 177.844 177.844 178.340 -0.496 RESID 31 (L): CA 57.285 57.285 58.355 -1.069 RESID 31 (L): CB 41.171 41.171 41.905 -0.734 RESID 31 (L): H 8.490 8.490 7.609 0.881 RESID 32 (T): N 115.628 115.628 113.061 2.567 RESID 32 (T): HA 3.620 3.620 4.088 -0.468 RESID 32 (T): C 175.673 175.673 176.568 -0.895 RESID 32 (T): CA 67.118 67.118 66.152 0.966 RESID 32 (T): CB 67.904 67.904 68.298 -0.394 RESID 32 (T): H 8.519 8.519 7.847 0.672 RESID 33 (R): N 121.040 121.040 120.860 0.180 RESID 33 (R): HA 4.278 4.278 4.031 0.247 RESID 33 (R): C 179.408 179.408 178.114 1.294 RESID 33 (R): CA 58.612 58.612 58.435 0.177 RESID 33 (R): CB 29.372 29.372 28.799 0.573 RESID 33 (R): H 8.052 8.052 7.567 0.485 RESID 34 (S): N 115.412 115.412 115.050 0.362 RESID 34 (S): HA 4.255 4.255 4.063 0.192 RESID 34 (S): CA 61.152 61.152 61.436 -0.284 RESID 34 (S): CB 62.359 62.359 62.836 -0.477 RESID 34 (S): H 8.112 8.112 7.517 0.595 RESID 35 (A): N 124.071 124.071 123.601 0.470 RESID 35 (A): HA 3.687 3.687 4.060 -0.373 RESID 35 (A): C 177.713 177.713 179.085 -1.372 RESID 35 (A): CA 54.325 54.325 54.904 -0.579 RESID 35 (A): CB 16.006 16.006 18.449 -2.443 RESID 35 (A): H 8.728 8.728 7.678 1.050 RESID 36 (E): N 116.036 116.036 117.088 -1.052 RESID 36 (E): HA 3.855 3.855 3.183 0.672 RESID 36 (E): C 180.382 180.382 178.758 1.624 RESID 36 (E): CA 59.651 59.651 58.842 0.809 RESID 36 (E): H 8.981 8.981 7.821 1.160 RESID 37 (T): N 118.853 118.853 111.879 6.974 RESID 37 (T): HA 3.943 3.943 3.898 0.045 RESID 37 (T): C 175.199 175.199 176.125 -0.926 RESID 37 (T): CA 66.141 66.141 64.926 1.215 RESID 37 (T): CB 67.965 67.965 68.367 -0.402 RESID 37 (T): H 8.317 8.317 7.533 0.784 RESID 38 (A): N 123.902 123.902 125.316 -1.414 RESID 38 (A): HA 3.959 3.959 3.574 0.385 RESID 38 (A): C 180.402 180.402 179.407 0.995 RESID 38 (A): CA 54.058 54.058 54.776 -0.718 RESID 38 (A): CB 16.346 16.346 18.369 -2.022 RESID 38 (A): H 7.567 7.567 7.138 0.429 RESID 39 (F): N 114.925 114.925 115.019 -0.094 RESID 39 (F): HA 4.416 4.416 4.381 0.035 RESID 39 (F): C 179.142 179.142 177.947 1.195 RESID 39 (F): CA 59.045 59.045 57.610 1.435 RESID 39 (F): CB 38.009 38.009 37.318 0.691 RESID 39 (F): H 8.508 8.508 6.912 1.596 RESID 40 (S): N 118.703 118.703 116.906 1.797 RESID 40 (S): HA 4.388 4.388 4.112 0.276 RESID 40 (S): C 176.669 176.669 176.191 0.478 RESID 40 (S): CA 62.659 62.659 61.562 1.097 RESID 40 (S): CB 61.809 61.809 63.177 -1.368 RESID 40 (S): H 8.736 8.736 8.195 0.541 RESID 41 (N): N 124.178 124.178 119.538 4.640 RESID 41 (N): HA 4.511 4.511 4.468 0.043 RESID 41 (N): C 177.569 177.569 177.390 0.179 RESID 41 (N): CA 54.704 54.704 55.746 -1.042 RESID 41 (N): CB 35.564 35.564 37.544 -1.980 RESID 41 (N): H 8.303 8.303 8.500 -0.197 RESID 42 (E): N 124.062 124.062 119.681 4.381 RESID 42 (E): HA 4.500 4.500 4.094 0.406 RESID 42 (E): CA 58.133 58.133 59.270 -1.137 RESID 42 (E): CB 28.179 28.179 29.377 -1.198 RESID 42 (E): H 8.026 8.026 7.502 0.524 RESID 43 (I): N 119.669 119.669 119.449 0.220 RESID 43 (I): HA 4.314 4.314 3.936 0.378 RESID 43 (I): C 177.564 177.564 178.863 -1.299 RESID 43 (I): CA 65.865 65.865 63.809 2.056 RESID 43 (I): CB 37.377 37.377 37.061 0.316 RESID 43 (I): H 8.592 8.592 7.748 0.844 RESID 44 (S): N 112.036 112.036 117.055 -5.019 RESID 44 (S): HA 4.144 4.144 4.170 -0.026 RESID 44 (S): C 176.824 176.824 176.181 0.643 RESID 44 (S): CA 60.378 60.378 61.347 -0.969 RESID 44 (S): CB 60.909 60.909 62.917 -2.008 RESID 44 (S): H 7.747 7.747 8.637 -0.890 RESID 45 (L): N 119.868 119.868 121.087 -1.219 RESID 45 (L): HA 4.217 4.217 4.174 0.043 RESID 45 (L): C 179.322 179.322 177.958 1.364 RESID 45 (L): CA 56.083 56.083 56.554 -0.471 RESID 45 (L): CB 41.754 41.754 41.833 -0.079 RESID 45 (L): H 7.751 7.751 7.499 0.252 RESID 46 (R): N 115.109 115.109 118.335 -3.226 RESID 46 (R): HA 4.428 4.428 4.134 0.294 RESID 46 (R): C 176.822 176.822 177.198 -0.376 RESID 46 (R): CA 53.391 53.391 57.121 -3.730 RESID 46 (R): CB 30.594 30.594 30.580 0.014 RESID 46 (R): H 7.953 7.953 7.547 0.406 RESID 47 (R): N 122.194 122.194 119.249 2.945 RESID 47 (R): HA 3.902 3.902 4.752 -0.850 RESID 47 (R): C 173.997 173.997 175.336 -1.339 RESID 47 (R): CA 53.940 53.940 53.846 0.094 RESID 47 (R): CB 29.566 29.566 30.113 -0.547 RESID 47 (R): H 7.843 7.843 8.381 -0.538 RESID 48 (P): C 176.662 176.662 176.520 0.142 RESID 48 (P): CA 60.928 60.928 63.605 -2.677 RESID 48 (P): CB 30.997 30.997 32.411 -1.414 RESID 49 (D): N 118.162 118.162 115.718 2.444 RESID 49 (D): HA 4.230 4.230 4.907 -0.677 RESID 49 (D): C 176.693 176.693 174.823 1.870 RESID 49 (D): CA 55.636 55.636 53.526 2.110 RESID 49 (D): CB 39.963 39.963 43.354 -3.391 RESID 49 (D): H 8.392 8.392 7.687 0.705 RESID 50 (N): N 112.476 112.476 116.652 -4.176 RESID 50 (N): HA 4.541 4.541 4.563 -0.022 RESID 50 (N): C 174.429 174.429 174.078 0.351 RESID 50 (N): CA 51.990 51.990 54.701 -2.711 RESID 50 (N): CB 36.092 36.092 38.792 -2.700 RESID 50 (N): H 8.063 8.063 8.861 -0.798 RESID 51 (V): N 124.117 124.117 117.608 6.509 RESID 51 (V): HA 4.221 4.221 4.711 -0.490 RESID 51 (V): C 172.818 172.818 173.451 -0.633 RESID 51 (V): CA 58.169 58.169 59.083 -0.914 RESID 51 (V): CB 32.679 32.679 33.861 -1.182 RESID 51 (V): H 7.481 7.481 7.637 -0.156 RESID 52 (P): HA 3.766 3.766 4.694 -0.928 RESID 52 (P): C 176.467 176.467 175.844 0.623 RESID 52 (P): CA 60.048 60.048 63.451 -3.403 RESID 52 (P): CB 29.084 29.084 32.245 -3.161 RESID 53 (S): N 116.636 116.636 118.872 -2.236 RESID 53 (S): HA 4.766 4.766 4.396 0.370 RESID 53 (S): C 173.891 173.891 174.617 -0.726 RESID 53 (S): CA 58.770 58.770 58.830 -0.059 RESID 53 (S): CB 62.327 62.327 63.256 -0.929 RESID 53 (S): H 8.633 8.633 8.345 0.288 RESID 54 (H): N 120.570 120.570 117.334 3.236 RESID 54 (H): HA 4.838 4.838 4.113 0.725 RESID 54 (H): C 172.328 172.328 175.137 -2.809 RESID 54 (H): CA 54.734 54.734 57.980 -3.246 RESID 54 (H): CB 28.633 28.633 28.383 0.250 RESID 54 (H): H 7.535 7.535 8.216 -0.681 RESID 55 (K): N 118.551 118.551 121.646 -3.095 RESID 55 (K): HA 4.407 4.407 3.769 0.638 RESID 55 (K): C 174.168 174.168 175.535 -1.367 RESID 55 (K): CA 53.348 53.348 55.193 -1.845 RESID 55 (K): CB 33.649 33.649 33.291 0.358 RESID 55 (K): H 8.705 8.705 7.841 0.864 RESID 56 (F): N 124.637 124.637 121.153 3.484 RESID 56 (F): HA 4.616 4.616 4.490 0.126 RESID 56 (F): C 174.223 174.223 175.379 -1.156 RESID 56 (F): CA 56.190 56.190 56.615 -0.425 RESID 56 (F): CB 36.387 36.387 38.988 -2.601 RESID 56 (F): H 8.945 8.945 7.273 1.672 RESID 57 (H): N 127.585 127.585 120.534 7.051 RESID 57 (H): HA 4.794 4.794 5.012 -0.218 RESID 57 (H): C 172.694 172.694 174.396 -1.702 RESID 57 (H): CA 53.483 53.483 54.049 -0.566 RESID 57 (H): CB 30.798 30.798 30.842 -0.044 RESID 57 (H): H 7.867 7.867 8.296 -0.429 RESID 58 (S): N 117.490 117.490 120.996 -3.506 RESID 58 (S): HA 4.780 4.780 4.813 -0.033 RESID 58 (S): C 176.131 176.131 174.442 1.689 RESID 58 (S): CA 57.243 57.243 58.919 -1.676 RESID 58 (S): CB 63.583 63.583 64.359 -0.776 RESID 58 (S): H 9.345 9.345 8.703 0.642 RESID 59 (S): N 120.126 120.126 122.120 -1.994 RESID 59 (S): HA 4.590 4.590 4.653 -0.063 RESID 59 (S): C 174.912 174.912 174.519 0.393 RESID 59 (S): CA 56.885 56.885 58.874 -1.989 RESID 59 (S): CB 63.075 63.075 63.911 -0.836 RESID 59 (S): H 9.370 9.370 8.975 0.395 RESID 60 (K): N 120.064 120.064 122.499 -2.435 RESID 60 (K): HA 4.555 4.555 4.778 -0.223 RESID 60 (K): C 173.472 173.472 174.673 -1.201 RESID 60 (K): CA 55.235 55.235 55.725 -0.490 RESID 60 (K): CB 33.127 33.127 34.563 -1.436 RESID 60 (K): H 7.555 7.555 7.718 -0.163 RESID 61 (I): N 121.990 121.990 122.363 -0.373 RESID 61 (I): HA 5.296 5.296 5.134 0.162 RESID 61 (I): C 175.756 175.756 175.801 -0.045 RESID 61 (I): CA 60.014 60.014 58.978 1.036 RESID 61 (I): CB 39.800 39.800 39.384 0.416 RESID 61 (I): H 8.841 8.841 8.769 0.072 RESID 62 (K): N 124.817 124.817 123.001 1.816 RESID 62 (K): HA 5.598 5.598 5.219 0.379 RESID 62 (K): C 174.282 174.282 174.784 -0.502 RESID 62 (K): CA 53.515 53.515 54.666 -1.151 RESID 62 (K): CB 36.751 36.751 36.638 0.113 RESID 62 (K): H 9.530 9.530 8.733 0.797 RESID 63 (M): N 121.957 121.957 123.490 -1.533 RESID 63 (M): HA 5.587 5.587 5.085 0.502 RESID 63 (M): C 174.111 174.111 174.170 -0.059 RESID 63 (M): CA 52.843 52.843 54.604 -1.761 RESID 63 (M): CB 37.451 37.451 36.033 1.418 RESID 63 (M): H 10.034 10.034 9.208 0.826 RESID 64 (Y): N 129.415 129.415 128.572 0.843 RESID 64 (Y): HA 3.674 3.674 4.236 -0.562 RESID 64 (Y): C 173.302 173.302 173.089 0.213 RESID 64 (Y): CA 57.562 57.562 57.323 0.239 RESID 64 (Y): CB 35.197 35.197 39.980 -4.783 RESID 64 (Y): H 8.714 8.714 8.745 -0.031 RESID 65 (D): N 131.284 131.284 127.334 3.950 RESID 65 (D): HA 4.521 4.521 4.786 -0.265 RESID 65 (D): C 176.009 176.009 175.069 0.940 RESID 65 (D): CA 52.015 52.015 52.825 -0.810 RESID 65 (D): CB 41.323 41.323 43.225 -1.902 RESID 65 (D): H 8.250 8.250 7.337 0.913 RESID 66 (E): N 125.474 125.474 121.930 3.544 RESID 66 (E): HA 3.740 3.740 3.893 -0.153 RESID 66 (E): C 177.495 177.495 176.458 1.037 RESID 66 (E): CA 57.272 57.272 58.378 -1.106 RESID 66 (E): CB 28.770 28.770 29.620 -0.850 RESID 66 (E): H 8.608 8.608 8.616 -0.008 RESID 67 (E): N 119.296 119.296 119.269 0.027 RESID 67 (E): HA 4.121 4.121 4.131 -0.010 RESID 67 (E): C 178.509 178.509 177.410 1.099 RESID 67 (E): CA 57.122 57.122 58.051 -0.929 RESID 67 (E): CB 28.452 28.452 29.404 -0.952 RESID 67 (E): H 8.264 8.264 8.277 -0.013 RESID 68 (L): N 117.038 117.038 114.830 2.208 RESID 68 (L): HA 4.174 4.174 4.569 -0.395 RESID 68 (L): C 176.938 176.938 177.152 -0.214 RESID 68 (L): CA 53.174 53.174 54.498 -1.324 RESID 68 (L): CB 41.976 41.976 42.595 -0.619 RESID 68 (L): H 7.775 7.775 7.512 0.263 RESID 69 (N): N 117.375 117.375 116.330 1.045 RESID 69 (N): HA 3.943 3.943 4.140 -0.197 RESID 69 (N): CA 53.100 53.100 54.320 -1.220 RESID 69 (N): CB 35.740 35.740 37.825 -2.085 RESID 69 (N): H 8.171 8.171 7.926 0.245 RESID 70 (K): N 113.681 113.681 117.151 -3.470 RESID 70 (K): HA 4.620 4.620 4.728 -0.108 RESID 70 (K): CA 53.634 53.634 54.551 -0.917 RESID 70 (K): CB 35.736 35.736 35.699 0.037 RESID 70 (K): H 7.009 7.009 7.337 -0.328 RESID 71 (W): N 121.885 121.885 123.498 -1.613 RESID 71 (W): HA 5.139 5.139 4.878 0.261 RESID 71 (W): C 176.785 176.785 176.685 0.100 RESID 71 (W): CA 55.751 55.751 58.449 -2.698 RESID 71 (W): CB 28.924 28.924 30.157 -1.233 RESID 71 (W): H 8.783 8.783 8.634 0.149 RESID 72 (V): N 118.730 118.730 121.611 -2.881 RESID 72 (V): HA 4.903 4.903 4.771 0.132 RESID 72 (V): C 175.439 175.439 174.800 0.639 RESID 72 (V): CA 57.816 57.816 59.295 -1.479 RESID 72 (V): CB 34.216 34.216 35.829 -1.613 RESID 72 (V): H 9.692 9.692 8.975 0.717 RESID 73 (D): N 123.194 123.194 123.530 -0.336 RESID 73 (D): HA 4.749 4.749 4.872 -0.123 RESID 73 (D): CA 55.429 55.429 53.585 1.844 RESID 73 (D): CB 39.838 39.838 39.717 0.122 RESID 73 (D): H 8.848 8.848 8.504 0.344 RESID 74 (L): N 125.684 125.684 121.435 4.249 RESID 74 (L): HA 4.535 4.535 4.565 -0.030 RESID 74 (L): C 174.390 174.390 175.488 -1.098 RESID 74 (L): CA 53.685 53.685 54.749 -1.064 RESID 74 (L): CB 40.346 40.346 43.489 -3.143 RESID 74 (L): H 8.676 8.676 7.643 1.033 RESID 75 (I): N 125.355 125.355 122.303 3.052 RESID 75 (I): HA 4.511 4.511 4.606 -0.095 RESID 75 (I): C 175.804 175.804 175.082 0.722 RESID 75 (I): CA 60.045 60.045 59.804 0.241 RESID 75 (I): CB 39.599 39.599 38.267 1.332 RESID 75 (I): H 9.536 9.536 8.334 1.202 RESID 76 (R): N 120.539 120.539 123.658 -3.119 RESID 76 (R): HA 4.757 4.757 4.617 0.140 RESID 76 (R): C 176.334 176.334 176.004 0.330 RESID 76 (R): CA 54.003 54.003 54.604 -0.601 RESID 76 (R): CB 33.792 33.792 33.480 0.312 RESID 76 (R): H 8.727 8.727 8.248 0.479 RESID 77 (E): N 122.107 122.107 118.263 3.844 RESID 77 (E): HA 3.829 3.829 4.092 -0.263 RESID 77 (E): C 177.281 177.281 176.147 1.134 RESID 77 (E): CA 58.665 58.665 58.426 0.239 RESID 77 (E): CB 27.456 27.456 29.575 -2.119 RESID 77 (E): H 9.306 9.306 8.764 0.542 RESID 78 (D): N 115.471 115.471 118.948 -3.477 RESID 78 (D): HA 4.787 4.787 4.762 0.025 RESID 78 (D): C 176.922 176.922 177.100 -0.178 RESID 78 (D): CA 53.900 53.900 53.268 0.632 RESID 78 (D): CB 38.605 38.605 40.442 -1.837 RESID 78 (D): H 8.116 8.116 8.030 0.086 RESID 79 (Q): N 116.954 116.954 117.957 -1.003 RESID 79 (Q): HA 4.107 4.107 4.095 0.012 RESID 79 (Q): C 177.179 177.179 176.182 0.997 RESID 79 (Q): CA 56.684 56.684 58.118 -1.434 RESID 79 (Q): CB 32.030 32.030 28.225 3.805 RESID 79 (Q): H 7.589 7.589 7.826 -0.237 RESID 80 (L): N 114.931 114.931 112.370 2.561 RESID 80 (L): HA 4.279 4.279 4.912 -0.633 RESID 80 (L): C 176.537 176.537 176.943 -0.406 RESID 80 (L): CA 55.009 55.009 54.177 0.832 RESID 80 (L): CB 42.590 42.590 41.303 1.287 RESID 80 (L): H 7.525 7.525 7.443 0.082 RESID 81 (T): N 111.532 111.532 117.889 -6.357 RESID 81 (T): HA 4.798 4.798 3.970 0.828 RESID 81 (T): C 173.632 173.632 174.512 -0.880 RESID 81 (T): CA 58.893 58.893 64.528 -5.635 RESID 81 (T): CB 71.124 71.124 69.160 1.964 RESID 81 (T): H 7.243 7.243 7.401 -0.158 RESID 82 (D): N 121.672 121.672 126.056 -4.384 RESID 82 (D): HA 3.659 3.659 3.930 -0.271 RESID 82 (D): C 177.139 177.139 176.483 0.656 RESID 82 (D): CA 55.090 55.090 55.397 -0.307 RESID 82 (D): CB 40.164 40.164 40.401 -0.237 RESID 82 (D): H 8.434 8.434 8.585 -0.151 RESID 83 (Y): N 125.759 125.759 113.764 11.995 RESID 83 (Y): HA 3.536 3.536 4.182 -0.646 RESID 83 (Y): C 175.764 175.764 176.426 -0.662 RESID 83 (Y): CA 59.897 59.897 59.939 -0.042 RESID 83 (Y): CB 37.491 37.491 36.996 0.495 RESID 83 (Y): H 9.623 9.623 7.849 1.774 RESID 84 (C): N 116.406 116.406 119.560 -3.154 RESID 84 (C): HA 4.572 4.572 3.966 0.606 RESID 84 (C): C 170.458 170.458 173.355 -2.897 RESID 84 (C): CA 56.588 56.588 60.668 -4.080 RESID 84 (C): CB 27.649 27.649 28.515 -0.866 RESID 84 (C): H 8.086 8.086 8.220 -0.134 RESID 85 (Q): N 119.803 119.803 122.137 -2.334 RESID 85 (Q): HA 4.958 4.958 4.783 0.175 RESID 85 (Q): CA 53.660 53.660 54.896 -1.236 RESID 85 (Q): CB 28.920 28.920 30.798 -1.878 RESID 85 (Q): H 9.336 9.336 8.278 1.058 RESID 86 (L): N 126.206 126.206 124.791 1.415 RESID 86 (L): HA 6.136 6.136 4.774 1.362 RESID 86 (L): CA 51.761 51.761 54.092 -2.331 RESID 86 (L): CB 43.592 43.592 44.826 -1.234 RESID 86 (L): H 9.550 9.550 8.244 1.306 RESID 87 (Y): N 124.878 124.878 125.434 -0.556 RESID 87 (Y): HA 5.193 5.193 4.908 0.285 RESID 87 (Y): C 173.274 173.274 173.395 -0.121 RESID 87 (Y): CA 56.408 56.408 56.856 -0.448 RESID 87 (Y): CB 41.175 41.175 42.235 -1.060 RESID 87 (Y): H 9.704 9.704 8.530 1.174 RESID 88 (V): N 128.251 128.251 124.672 3.579 RESID 88 (V): HA 4.738 4.738 4.555 0.183 RESID 88 (V): C 173.695 173.695 174.447 -0.752 RESID 88 (V): CA 60.442 60.442 61.107 -0.665 RESID 88 (V): CB 31.882 31.882 34.114 -2.232 RESID 88 (V): H 8.197 8.197 7.886 0.311 RESID 89 (F): N 125.336 125.336 126.410 -1.074 RESID 89 (F): HA 4.568 4.568 4.909 -0.341 RESID 89 (F): C 175.594 175.594 173.975 1.619 RESID 89 (F): CA 57.083 57.083 57.150 -0.067 RESID 89 (F): CB 40.211 40.211 40.549 -0.338 RESID 89 (F): H 8.857 8.857 9.026 -0.169 RESID 90 (Q): N 118.285 118.285 123.281 -4.996 RESID 90 (Q): HA 5.341 5.341 4.861 0.480 RESID 90 (Q): CA 53.230 53.230 52.131 1.099 RESID 90 (Q): CB 31.523 31.523 32.813 -1.290 RESID 90 (Q): H 8.521 8.521 8.610 -0.089 RESID 91 (P): HA 4.140 4.140 4.830 -0.690 RESID 91 (P): CA 63.355 63.355 61.492 1.863 RESID 91 (P): CB 30.623 30.623 31.086 -0.463 RESID 92 (P): C 175.790 175.790 175.854 -0.064 RESID 92 (P): CA 62.085 62.085 62.659 -0.574 RESID 93 (N): N 129.941 129.941 116.648 13.293 RESID 93 (N): HA 4.086 4.086 4.616 -0.530 RESID 93 (N): CA 52.760 52.760 52.915 -0.155 RESID 93 (N): H 7.895 7.895 8.388 -0.493 RESID 94 (E): N 116.822 116.822 120.027 -3.205 RESID 94 (E): HA 4.768 4.768 4.003 0.765 RESID 94 (E): C 176.472 176.472 176.043 0.429 RESID 94 (E): CA 56.442 56.442 54.636 1.806 RESID 94 (E): H 8.154 8.154 8.076 0.078 RESID 95 (W): N 117.276 117.276 121.523 -4.247 RESID 95 (W): HA 4.710 4.710 4.435 0.275 RESID 95 (W): C 178.553 178.553 177.053 1.500 RESID 95 (W): CA 57.790 57.790 58.637 -0.847 RESID 95 (W): CB 29.392 29.392 29.075 0.317 RESID 95 (W): H 7.443 7.443 7.487 -0.044 RESID 96 (H): N 119.616 119.616 110.919 8.697 RESID 96 (H): HA 4.963 4.963 4.791 0.172 RESID 96 (H): C 175.287 175.287 173.778 1.509 RESID 96 (H): CA 53.688 53.688 55.485 -1.797 RESID 96 (H): CB 31.404 31.404 29.446 1.958 RESID 96 (H): H 8.578 8.578 7.590 0.988 RESID 97 (K): N 124.949 124.949 122.937 2.012 RESID 97 (K): HA 4.530 4.530 4.407 0.123 RESID 97 (K): C 175.296 175.296 176.224 -0.928 RESID 97 (K): CA 54.256 54.256 56.386 -2.130 RESID 97 (K): CB 33.260 33.260 33.019 0.241 RESID 97 (K): H 8.663 8.663 7.906 0.757 RESID 98 (E): N 122.717 122.717 121.484 1.233 RESID 98 (E): HA 4.773 4.773 4.358 0.415 RESID 98 (E): C 176.262 176.262 176.047 0.215 RESID 98 (E): CA 55.303 55.303 55.713 -0.410 RESID 98 (E): CB 29.037 29.037 31.194 -2.157 RESID 98 (E): H 8.612 8.612 8.417 0.195 RESID 99 (S): N 120.989 120.989 116.305 4.684 RESID 99 (S): HA 4.826 4.826 4.518 0.308 RESID 99 (S): CA 56.283 56.283 57.992 -1.709 RESID 99 (S): CB 66.005 66.005 63.481 2.524 RESID 99 (S): H 8.238 8.238 8.211 0.027 RESID 100 (Q): N 123.467 123.467 122.476 0.991 RESID 100 (Q): HA 4.781 4.781 4.542 0.239 RESID 100 (Q): C 175.603 175.603 174.667 0.936 RESID 100 (Q): CA 54.576 54.576 54.741 -0.165 RESID 100 (Q): H 8.239 8.239 8.314 -0.075 RESID 101 (K): N 119.556 119.556 119.515 0.041 RESID 101 (K): HA 4.780 4.780 3.977 0.803 RESID 101 (K): C 176.011 176.011 175.493 0.518 RESID 101 (K): CA 56.113 56.113 56.646 -0.533 RESID 101 (K): CB 33.508 33.508 32.525 0.983 RESID 101 (K): H 7.339 7.339 8.553 -1.214 RESID 102 (E): N 120.280 120.280 116.954 3.326 RESID 102 (E): HA 4.044 4.044 4.029 0.015 RESID 102 (E): C 176.058 176.058 175.729 0.329 RESID 102 (E): CA 55.167 55.167 57.139 -1.972 RESID 102 (E): CB 28.974 28.974 29.564 -0.589 RESID 102 (E): H 8.506 8.506 8.387 0.119 RESID 103 (I): N 124.001 124.001 118.382 5.619 RESID 103 (I): HA 3.927 3.927 4.534 -0.607 RESID 103 (I): C 174.491 174.491 174.339 0.152 RESID 103 (I): CA 58.695 58.695 58.730 -0.035 RESID 103 (I): CB 37.060 37.060 36.659 0.401 RESID 103 (I): H 8.547 8.547 8.096 0.451 RESID 105 (P): HA 4.368 4.368 4.314 0.054 RESID 105 (P): C 176.720 176.720 176.507 0.213 RESID 105 (P): CA 61.702 61.702 63.031 -1.329 RESID 105 (P): CB 30.859 30.859 32.165 -1.306 RESID 106 (A): N 125.340 125.340 127.108 -1.768 RESID 106 (A): HA 4.047 4.047 4.155 -0.108 RESID 106 (A): C 177.824 177.824 176.433 1.391 RESID 106 (A): CA 51.771 51.771 52.016 -0.245 RESID 106 (A): CB 17.804 17.804 18.784 -0.980 RESID 106 (A): H 8.529 8.529 7.939 0.590 RESID 107 (M): N 119.863 119.863 120.401 -0.538 RESID 107 (M): HA 4.975 4.975 4.682 0.293 RESID 107 (M): C 175.822 175.822 175.905 -0.083 RESID 107 (M): CA 52.194 52.194 53.969 -1.775 RESID 107 (M): CB 35.703 35.703 35.128 0.575 RESID 107 (M): H 8.513 8.513 7.990 0.523 RESID 108 (K): N 123.688 123.688 122.584 1.104 RESID 108 (K): HA 4.658 4.658 4.385 0.273 RESID 108 (K): C 174.241 174.241 175.355 -1.114 RESID 108 (K): CA 54.057 54.057 55.353 -1.296 RESID 108 (K): CB 30.358 30.358 32.054 -1.696 RESID 108 (K): H 8.741 8.741 8.438 0.303 N HA C CA CB H RESID 3 (F): 3.701 -0.245 -0.758 -1.226 -0.897 0.779 RESID 4 (L): 7.292 0.826 1.426 -0.350 -0.221 -0.320 RESID 5 (V): -2.716 -0.482 -0.871 0.146 -0.342 0.229 RESID 6 (Q): -0.312 0.306 0.180 -0.422 -0.574 0.720 RESID 7 (V): 3.824 -0.168 -1.151 -0.634 -1.656 1.623 RESID 8 (A): 1.889 0.678 0.077 -2.357 -1.058 0.252 RESID 9 (A): -4.448 -1.066 0.877 0.031 -2.035 0.006 RESID 10 (D): -0.670 -0.441 ----- 0.202 0.301 0.088 RESID 11 (I): -6.258 -0.631 ----- 4.791 -5.077 0.913 RESID 12 (F): ----- ----- ----- 1.044 2.172 ----- RESID 13 (N): 11.665 ----- 0.076 -0.223 -0.255 1.051 RESID 14 (N): 2.197 0.196 -0.631 -0.516 -0.706 0.251 RESID 15 (K): 1.429 -0.007 -0.356 -1.492 -1.063 -0.078 RESID 16 (V): -1.607 -0.094 -0.627 -1.119 -0.482 0.611 RESID 17 (N): -7.141 0.201 0.494 -1.754 -0.841 -0.976 RESID 18 (F): 2.440 1.433 -0.022 -4.791 -1.673 1.166 RESID 19 (E): -0.317 0.131 -0.812 -2.055 -0.190 -0.174 RESID 20 (L): -0.131 -0.260 0.106 -1.774 -3.039 0.795 RESID 21 (S): -5.561 0.460 -0.099 -2.040 -1.782 -0.452 RESID 22 (F): 1.244 -0.030 -1.347 0.086 1.298 0.035 RESID 26 (P): ----- ----- -1.074 -1.395 -1.059 ----- RESID 27 (S): -7.986 -0.153 1.309 -1.162 -1.659 -0.247 RESID 28 (I): -1.415 -0.918 ----- 1.035 -3.222 0.629 RESID 29 (S): -8.225 0.251 0.188 -4.621 0.306 -1.035 RESID 30 (E): 4.701 -0.099 0.918 -0.927 -0.382 -0.700 RESID 31 (L): 1.373 -0.278 -0.496 -1.069 -0.734 0.881 RESID 32 (T): 2.567 -0.468 -0.895 0.966 -0.394 0.672 RESID 33 (R): 0.180 0.247 1.294 0.177 0.573 0.485 RESID 34 (S): 0.362 0.192 ----- -0.284 -0.477 0.595 RESID 35 (A): 0.470 -0.373 -1.372 -0.579 -2.443 1.050 RESID 36 (E): -1.052 0.672 1.624 0.809 ----- 1.160 RESID 37 (T): 6.974 0.045 -0.926 1.215 -0.402 0.784 RESID 38 (A): -1.414 0.385 0.995 -0.718 -2.022 0.429 RESID 39 (F): -0.094 0.035 1.195 1.435 0.691 1.596 RESID 40 (S): 1.797 0.276 0.478 1.097 -1.368 0.541 RESID 41 (N): 4.640 0.043 0.179 -1.042 -1.980 -0.197 RESID 42 (E): 4.381 0.406 ----- -1.137 -1.198 0.524 RESID 43 (I): 0.220 0.378 -1.299 2.056 0.316 0.844 RESID 44 (S): -5.019 -0.026 0.643 -0.969 -2.008 -0.890 RESID 45 (L): -1.219 0.043 1.364 -0.471 -0.079 0.252 RESID 46 (R): -3.226 0.294 -0.376 -3.730 0.014 0.406 RESID 47 (R): 2.945 -0.850 -1.339 0.094 -0.547 -0.538 RESID 48 (P): ----- ----- 0.142 -2.677 -1.414 ----- RESID 49 (D): 2.444 -0.677 1.870 2.110 -3.391 0.705 RESID 50 (N): -4.176 -0.022 0.351 -2.711 -2.700 -0.798 RESID 51 (V): 6.509 -0.490 -0.633 -0.914 -1.182 -0.156 RESID 52 (P): ----- -0.928 0.623 -3.403 -3.161 ----- RESID 53 (S): -2.236 0.370 -0.726 -0.059 -0.929 0.288 RESID 54 (H): 3.236 0.725 -2.809 -3.246 0.250 -0.681 RESID 55 (K): -3.095 0.638 -1.367 -1.845 0.358 0.864 RESID 56 (F): 3.484 0.126 -1.156 -0.425 -2.601 1.672 RESID 57 (H): 7.051 -0.218 -1.702 -0.566 -0.044 -0.429 RESID 58 (S): -3.506 -0.033 1.689 -1.676 -0.776 0.642 RESID 59 (S): -1.994 -0.063 0.393 -1.989 -0.836 0.395 RESID 60 (K): -2.435 -0.223 -1.201 -0.490 -1.436 -0.163 RESID 61 (I): -0.373 0.162 -0.045 1.036 0.416 0.072 RESID 62 (K): 1.816 0.379 -0.502 -1.151 0.113 0.797 RESID 63 (M): -1.533 0.502 -0.059 -1.761 1.418 0.826 RESID 64 (Y): 0.843 -0.562 0.213 0.239 -4.783 -0.031 RESID 65 (D): 3.950 -0.265 0.940 -0.810 -1.902 0.913 RESID 66 (E): 3.544 -0.153 1.037 -1.106 -0.850 -0.008 RESID 67 (E): 0.027 -0.010 1.099 -0.929 -0.952 -0.013 RESID 68 (L): 2.208 -0.395 -0.214 -1.324 -0.619 0.263 RESID 69 (N): 1.045 -0.197 ----- -1.220 -2.085 0.245 RESID 70 (K): -3.470 -0.108 ----- -0.917 0.037 -0.328 RESID 71 (W): -1.613 0.261 0.100 -2.698 -1.233 0.149 RESID 72 (V): -2.881 0.132 0.639 -1.479 -1.613 0.717 RESID 73 (D): -0.336 -0.123 ----- 1.844 0.122 0.344 RESID 74 (L): 4.249 -0.030 -1.098 -1.064 -3.143 1.033 RESID 75 (I): 3.052 -0.095 0.722 0.241 1.332 1.202 RESID 76 (R): -3.119 0.140 0.330 -0.601 0.312 0.479 RESID 77 (E): 3.844 -0.263 1.134 0.239 -2.119 0.542 RESID 78 (D): -3.477 0.025 -0.178 0.632 -1.837 0.086 RESID 79 (Q): -1.003 0.012 0.997 -1.434 3.805 -0.237 RESID 80 (L): 2.561 -0.633 -0.406 0.832 1.287 0.082 RESID 81 (T): -6.357 0.828 -0.880 -5.635 1.964 -0.158 RESID 82 (D): -4.384 -0.271 0.656 -0.307 -0.237 -0.151 RESID 83 (Y): 11.995 -0.646 -0.662 -0.042 0.495 1.774 RESID 84 (C): -3.154 0.606 -2.897 -4.080 -0.866 -0.134 RESID 85 (Q): -2.334 0.175 ----- -1.236 -1.878 1.058 RESID 86 (L): 1.415 1.362 ----- -2.331 -1.234 1.306 RESID 87 (Y): -0.556 0.285 -0.121 -0.448 -1.060 1.174 RESID 88 (V): 3.579 0.183 -0.752 -0.665 -2.232 0.311 RESID 89 (F): -1.074 -0.341 1.619 -0.067 -0.338 -0.169 RESID 90 (Q): -4.996 0.480 ----- 1.099 -1.290 -0.089 RESID 91 (P): ----- -0.690 ----- 1.863 -0.463 ----- RESID 92 (P): ----- ----- -0.064 -0.574 ----- ----- RESID 93 (N): 13.293 -0.530 ----- -0.155 ----- -0.493 RESID 94 (E): -3.205 0.765 0.429 1.806 ----- 0.078 RESID 95 (W): -4.247 0.275 1.500 -0.847 0.317 -0.044 RESID 96 (H): 8.697 0.172 1.509 -1.797 1.958 0.988 RESID 97 (K): 2.012 0.123 -0.928 -2.130 0.241 0.757 RESID 98 (E): 1.233 0.415 0.215 -0.410 -2.157 0.195 RESID 99 (S): 4.684 0.308 ----- -1.709 2.524 0.027 RESID 100 (Q): 0.991 0.239 0.936 -0.165 ----- -0.075 RESID 101 (K): 0.041 0.803 0.518 -0.533 0.983 -1.214 RESID 102 (E): 3.326 0.015 0.329 -1.972 -0.589 0.119 RESID 103 (I): 5.619 -0.607 0.152 -0.035 0.401 0.451 RESID 105 (P): ----- 0.054 0.213 -1.329 -1.306 ----- RESID 106 (A): -1.768 -0.108 1.391 -0.245 -0.980 0.590 RESID 107 (M): -0.538 0.293 -0.083 -1.775 0.575 0.523 RESID 108 (K): 1.104 0.273 -1.114 -1.296 -1.696 0.303 DATA CS_STAT_INFO N RMS: 4.108 ppm Count: 96 Average Difference: -0.489 +/- 4.100 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 98 Average Difference: -0.034 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 88 Average Difference: -0.005 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.705 ppm Count: 103 Average Difference: 0.756 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 1.622 ppm Count: 98 Average Difference: 0.760 +/- 1.440 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 96 Average Difference: -0.320 +/- 0.616 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 123.624 0.224 RESID 2 (A): HA 4.407 4.407 4.483 -0.076 RESID 2 (A): C 175.678 175.678 176.216 -0.538 RESID 2 (A): CA 51.309 51.309 51.192 0.117 RESID 2 (A): CB 19.171 19.171 20.393 -1.222 RESID 2 (A): H 7.914 7.914 8.141 -0.227 RESID 3 (F): N 124.636 124.636 121.160 3.476 RESID 3 (F): HA 4.605 4.605 4.875 -0.270 RESID 3 (F): C 173.742 173.742 174.383 -0.641 RESID 3 (F): CA 56.250 56.250 57.386 -1.136 RESID 3 (F): CB 39.930 39.930 40.793 -0.863 RESID 3 (F): H 9.060 9.060 8.185 0.875 RESID 4 (L): N 130.373 130.373 122.091 8.282 RESID 4 (L): HA 5.622 5.622 4.705 0.917 RESID 4 (L): C 176.580 176.580 175.153 1.427 RESID 4 (L): CA 52.724 52.724 52.992 -0.268 RESID 4 (L): CB 44.199 44.199 44.540 -0.341 RESID 4 (L): H 8.466 8.466 8.628 -0.162 RESID 5 (V): N 114.967 114.967 113.981 0.986 RESID 5 (V): HA 4.508 4.508 5.088 -0.580 RESID 5 (V): C 173.306 173.306 174.440 -1.134 RESID 5 (V): CA 59.186 59.186 59.105 0.081 RESID 5 (V): CB 35.148 35.148 35.133 0.015 RESID 5 (V): H 8.750 8.750 8.746 0.004 RESID 6 (Q): N 122.337 122.337 122.048 0.289 RESID 6 (Q): HA 5.235 5.235 5.117 0.118 RESID 6 (Q): C 175.328 175.328 175.295 0.033 RESID 6 (Q): CA 53.721 53.721 54.126 -0.405 RESID 6 (Q): CB 31.301 31.301 32.597 -1.296 RESID 6 (Q): H 8.596 8.596 7.899 0.697 RESID 7 (V): N 119.805 119.805 115.792 4.013 RESID 7 (V): HA 4.719 4.719 4.831 -0.112 RESID 7 (V): C 172.224 172.224 173.717 -1.493 RESID 7 (V): CA 59.154 59.154 60.528 -1.374 RESID 7 (V): CB 33.347 33.347 34.900 -1.553 RESID 7 (V): H 9.634 9.634 8.162 1.472 RESID 8 (A): N 127.863 127.863 126.385 1.478 RESID 8 (A): HA 6.069 6.069 4.988 1.081 RESID 8 (A): C 174.920 174.920 174.669 0.251 RESID 8 (A): CA 48.242 48.242 50.581 -2.339 RESID 8 (A): CB 22.037 22.037 22.855 -0.818 RESID 8 (A): H 8.323 8.323 8.029 0.294 RESID 9 (A): N 115.648 115.648 119.996 -4.348 RESID 9 (A): HA 3.724 3.724 5.026 -1.302 RESID 9 (A): C 175.484 175.484 174.775 0.709 RESID 9 (A): CA 50.127 50.127 50.354 -0.227 RESID 9 (A): CB 20.418 20.418 22.358 -1.940 RESID 9 (A): H 7.931 7.931 7.809 0.122 RESID 10 (D): N 119.695 119.695 119.310 0.385 RESID 10 (D): HA 4.781 4.781 4.799 -0.018 RESID 10 (D): CA 53.559 53.559 53.777 -0.218 RESID 10 (D): CB 42.983 42.983 44.506 -1.523 RESID 10 (D): H 7.800 7.800 7.798 0.002 RESID 11 (I): N 119.990 119.990 124.894 -4.904 RESID 11 (I): HA 3.791 3.791 4.773 -0.982 RESID 11 (I): CA 65.694 65.694 60.727 4.966 RESID 11 (I): CB 36.145 36.145 39.995 -3.850 RESID 11 (I): H 8.601 8.601 7.547 1.054 RESID 12 (F): CA 60.254 60.254 61.496 -1.242 RESID 12 (F): CB 40.503 40.503 39.074 1.429 RESID 13 (N): N 126.142 126.142 114.997 11.145 RESID 13 (N): C 173.971 173.971 175.203 -1.232 RESID 13 (N): CA 53.742 53.742 55.153 -1.411 RESID 13 (N): CB 37.740 37.740 39.751 -2.011 RESID 13 (N): H 9.637 9.637 8.701 0.936 RESID 14 (N): N 117.599 117.599 116.739 0.860 RESID 14 (N): HA 5.086 5.086 4.872 0.214 RESID 14 (N): C 172.907 172.907 173.149 -0.242 RESID 14 (N): CA 51.447 51.447 52.795 -1.348 RESID 14 (N): CB 41.145 41.145 42.160 -1.015 RESID 14 (N): H 8.261 8.261 7.904 0.357 RESID 15 (K): N 123.014 123.014 121.567 1.447 RESID 15 (K): HA 4.814 4.814 4.760 0.054 RESID 15 (K): C 175.216 175.216 175.478 -0.262 RESID 15 (K): CA 54.230 54.230 55.121 -0.891 RESID 15 (K): CB 31.751 31.751 33.262 -1.511 RESID 15 (K): H 8.350 8.350 8.373 -0.023 RESID 16 (V): N 123.989 123.989 119.746 4.243 RESID 16 (V): HA 4.156 4.156 4.400 -0.244 RESID 16 (V): C 173.177 173.177 174.146 -0.969 RESID 16 (V): CA 59.373 59.373 60.612 -1.239 RESID 16 (V): CB 33.186 33.186 33.754 -0.568 RESID 16 (V): H 8.642 8.642 7.823 0.819 RESID 17 (N): N 119.870 119.870 122.813 -2.943 RESID 17 (N): HA 5.476 5.476 5.060 0.416 RESID 17 (N): C 174.527 174.527 173.772 0.755 RESID 17 (N): CA 50.363 50.363 53.080 -2.717 RESID 17 (N): CB 40.665 40.665 41.617 -0.952 RESID 17 (N): H 7.617 7.617 8.680 -1.063 RESID 18 (F): N 126.021 126.021 122.810 3.211 RESID 18 (F): HA 6.173 6.173 4.845 1.328 RESID 18 (F): C 174.816 174.816 174.320 0.496 RESID 18 (F): CA 52.231 52.231 56.897 -4.666 RESID 18 (F): CB 41.159 41.159 44.108 -2.950 RESID 18 (F): H 9.547 9.547 8.418 1.129 RESID 19 (E): N 121.898 121.898 124.083 -2.185 RESID 19 (E): HA 4.649 4.649 4.601 0.048 RESID 19 (E): C 174.617 174.617 175.051 -0.434 RESID 19 (E): CA 53.842 53.842 55.516 -1.674 RESID 19 (E): CB 30.919 30.919 31.966 -1.047 RESID 19 (E): H 8.404 8.404 8.617 -0.213 RESID 20 (L): N 126.961 126.961 128.606 -1.645 RESID 20 (L): HA 4.573 4.573 4.883 -0.310 RESID 20 (L): C 174.463 174.463 174.319 0.144 RESID 20 (L): CA 52.261 52.261 53.684 -1.423 RESID 20 (L): CB 42.543 42.543 46.188 -3.645 RESID 20 (L): H 9.108 9.108 8.479 0.629 RESID 21 (S): N 113.881 113.881 119.185 -5.304 RESID 21 (S): HA 5.229 5.229 4.826 0.403 RESID 21 (S): C 173.461 173.461 173.688 -0.227 RESID 21 (S): CA 55.146 55.146 57.393 -2.247 RESID 21 (S): CB 64.085 64.085 65.210 -1.125 RESID 21 (S): H 7.709 7.709 8.272 -0.563 RESID 22 (F): N 123.976 123.976 123.397 0.579 RESID 22 (F): HA 4.996 4.996 4.967 0.029 RESID 22 (F): C 173.453 173.453 175.081 -1.628 RESID 22 (F): CA 54.169 54.169 54.282 -0.113 RESID 22 (F): CB 40.912 40.912 39.538 1.374 RESID 22 (F): H 9.126 9.126 9.037 0.089 RESID 26 (P): C 174.963 174.963 175.931 -0.968 RESID 26 (P): CA 61.148 61.148 62.497 -1.349 RESID 26 (P): CB 30.808 30.808 31.177 -0.369 RESID 27 (S): N 110.428 110.428 117.693 -7.265 RESID 27 (S): HA 4.506 4.506 4.633 -0.127 RESID 27 (S): C 175.918 175.918 174.710 1.208 RESID 27 (S): CA 55.568 55.568 56.707 -1.139 RESID 27 (S): CB 63.920 63.920 65.483 -1.563 RESID 27 (S): H 7.741 7.741 7.577 0.164 RESID 28 (I): N 121.549 121.549 123.179 -1.630 RESID 28 (I): HA 3.586 3.586 4.166 -0.580 RESID 28 (I): CA 63.659 63.659 63.127 0.532 RESID 28 (I): CB 34.788 34.788 37.889 -3.101 RESID 28 (I): H 9.182 9.182 8.449 0.733 RESID 29 (S): N 107.809 107.809 116.698 -8.889 RESID 29 (S): HA 4.436 4.436 4.280 0.156 RESID 29 (S): C 176.793 176.793 176.462 0.331 RESID 29 (S): CA 56.264 56.264 60.436 -4.172 RESID 29 (S): CB 63.105 63.105 62.339 0.766 RESID 29 (S): H 7.445 7.445 8.372 -0.927 RESID 30 (E): N 124.633 124.633 121.048 3.585 RESID 30 (E): HA 4.080 4.080 4.187 -0.107 RESID 30 (E): C 179.372 179.372 178.286 1.086 RESID 30 (E): CA 57.998 57.998 58.924 -0.926 RESID 30 (E): CB 28.931 28.931 29.176 -0.245 RESID 30 (E): H 7.890 7.890 8.479 -0.589 RESID 31 (L): N 122.222 122.222 119.296 2.926 RESID 31 (L): HA 4.057 4.057 4.287 -0.230 RESID 31 (L): C 177.844 177.844 178.270 -0.426 RESID 31 (L): CA 57.285 57.285 58.316 -1.031 RESID 31 (L): CB 41.171 41.171 41.746 -0.575 RESID 31 (L): H 8.490 8.490 7.844 0.646 RESID 32 (T): N 115.628 115.628 112.781 2.847 RESID 32 (T): HA 3.620 3.620 4.062 -0.442 RESID 32 (T): C 175.673 175.673 176.682 -1.009 RESID 32 (T): CA 67.118 67.118 65.762 1.356 RESID 32 (T): CB 67.904 67.904 68.462 -0.558 RESID 32 (T): H 8.519 8.519 7.717 0.802 RESID 33 (R): N 121.040 121.040 121.275 -0.235 RESID 33 (R): HA 4.278 4.278 4.071 0.207 RESID 33 (R): C 179.408 179.408 178.412 0.996 RESID 33 (R): CA 58.612 58.612 58.205 0.407 RESID 33 (R): CB 29.372 29.372 28.217 1.155 RESID 33 (R): H 8.052 8.052 7.637 0.415 RESID 34 (S): N 115.412 115.412 115.359 0.053 RESID 34 (S): HA 4.255 4.255 4.155 0.100 RESID 34 (S): CA 61.152 61.152 60.679 0.472 RESID 34 (S): CB 62.359 62.359 62.924 -0.565 RESID 34 (S): H 8.112 8.112 7.564 0.548 RESID 35 (A): N 124.071 124.071 123.697 0.374 RESID 35 (A): HA 3.687 3.687 3.990 -0.303 RESID 35 (A): C 177.713 177.713 178.846 -1.133 RESID 35 (A): CA 54.325 54.325 54.864 -0.539 RESID 35 (A): CB 16.006 16.006 18.342 -2.336 RESID 35 (A): H 8.728 8.728 7.777 0.951 RESID 36 (E): N 116.036 116.036 116.982 -0.946 RESID 36 (E): HA 3.855 3.855 3.077 0.778 RESID 36 (E): C 180.382 180.382 178.760 1.622 RESID 36 (E): CA 59.651 59.651 58.836 0.815 RESID 36 (E): H 8.981 8.981 7.683 1.298 RESID 37 (T): N 118.853 118.853 111.780 7.073 RESID 37 (T): HA 3.943 3.943 3.955 -0.012 RESID 37 (T): C 175.199 175.199 176.107 -0.908 RESID 37 (T): CA 66.141 66.141 64.936 1.205 RESID 37 (T): CB 67.965 67.965 68.444 -0.478 RESID 37 (T): H 8.317 8.317 7.382 0.935 RESID 38 (A): N 123.902 123.902 124.970 -1.068 RESID 38 (A): HA 3.959 3.959 3.613 0.346 RESID 38 (A): C 180.402 180.402 179.650 0.752 RESID 38 (A): CA 54.058 54.058 54.629 -0.571 RESID 38 (A): CB 16.346 16.346 18.027 -1.681 RESID 38 (A): H 7.567 7.567 7.199 0.368 RESID 39 (F): N 114.925 114.925 114.996 -0.071 RESID 39 (F): HA 4.416 4.416 4.298 0.118 RESID 39 (F): C 179.142 179.142 178.072 1.070 RESID 39 (F): CA 59.045 59.045 57.393 1.652 RESID 39 (F): CB 38.009 38.009 37.266 0.743 RESID 39 (F): H 8.508 8.508 7.118 1.390 RESID 40 (S): N 118.703 118.703 115.699 3.004 RESID 40 (S): HA 4.388 4.388 4.163 0.225 RESID 40 (S): C 176.669 176.669 176.506 0.163 RESID 40 (S): CA 62.659 62.659 61.929 0.730 RESID 40 (S): CB 61.809 61.809 63.140 -1.331 RESID 40 (S): H 8.736 8.736 8.177 0.559 RESID 41 (N): N 124.178 124.178 119.636 4.542 RESID 41 (N): HA 4.511 4.511 4.464 0.047 RESID 41 (N): C 177.569 177.569 177.327 0.242 RESID 41 (N): CA 54.704 54.704 55.566 -0.862 RESID 41 (N): CB 35.564 35.564 37.506 -1.942 RESID 41 (N): H 8.303 8.303 8.424 -0.121 RESID 42 (E): N 124.062 124.062 120.109 3.953 RESID 42 (E): HA 4.500 4.500 4.137 0.363 RESID 42 (E): CA 58.133 58.133 58.748 -0.615 RESID 42 (E): CB 28.179 28.179 29.567 -1.388 RESID 42 (E): H 8.026 8.026 7.521 0.505 RESID 43 (I): N 119.669 119.669 119.585 0.084 RESID 43 (I): HA 4.314 4.314 3.950 0.364 RESID 43 (I): C 177.564 177.564 178.472 -0.908 RESID 43 (I): CA 65.865 65.865 63.527 2.338 RESID 43 (I): CB 37.377 37.377 36.830 0.547 RESID 43 (I): H 8.592 8.592 7.701 0.891 RESID 44 (S): N 112.036 112.036 116.673 -4.637 RESID 44 (S): HA 4.144 4.144 4.168 -0.024 RESID 44 (S): C 176.824 176.824 175.776 1.048 RESID 44 (S): CA 60.378 60.378 61.502 -1.124 RESID 44 (S): CB 60.909 60.909 62.754 -1.845 RESID 44 (S): H 7.747 7.747 8.411 -0.664 RESID 45 (L): N 119.868 119.868 121.781 -1.913 RESID 45 (L): HA 4.217 4.217 4.151 0.066 RESID 45 (L): C 179.322 179.322 176.654 2.668 RESID 45 (L): CA 56.083 56.083 55.997 0.086 RESID 45 (L): CB 41.754 41.754 42.500 -0.746 RESID 45 (L): H 7.751 7.751 7.580 0.171 RESID 46 (R): N 115.109 115.109 115.543 -0.434 RESID 46 (R): HA 4.428 4.428 4.074 0.354 RESID 46 (R): C 176.822 176.822 175.468 1.354 RESID 46 (R): CA 53.391 53.391 56.580 -3.189 RESID 46 (R): CB 30.594 30.594 27.645 2.949 RESID 46 (R): H 7.953 7.953 7.740 0.213 RESID 47 (R): N 122.194 122.194 125.108 -2.914 RESID 47 (R): HA 3.902 3.902 4.782 -0.880 RESID 47 (R): C 173.997 173.997 175.626 -1.629 RESID 47 (R): CA 53.940 53.940 53.820 0.120 RESID 47 (R): CB 29.566 29.566 30.720 -1.154 RESID 47 (R): H 7.843 7.843 8.574 -0.731 RESID 48 (P): C 176.662 176.662 176.142 0.520 RESID 48 (P): CA 60.928 60.928 64.635 -3.707 RESID 48 (P): CB 30.997 30.997 31.982 -0.985 RESID 49 (D): N 118.162 118.162 113.704 4.458 RESID 49 (D): HA 4.230 4.230 4.598 -0.368 RESID 49 (D): C 176.693 176.693 175.326 1.367 RESID 49 (D): CA 55.636 55.636 53.327 2.309 RESID 49 (D): CB 39.963 39.963 41.905 -1.942 RESID 49 (D): H 8.392 8.392 7.899 0.493 RESID 50 (N): N 112.476 112.476 116.287 -3.811 RESID 50 (N): HA 4.541 4.541 4.522 0.019 RESID 50 (N): C 174.429 174.429 174.046 0.383 RESID 50 (N): CA 51.990 51.990 53.695 -1.705 RESID 50 (N): CB 36.092 36.092 38.370 -2.278 RESID 50 (N): H 8.063 8.063 8.559 -0.496 RESID 51 (V): N 124.117 124.117 120.143 3.974 RESID 51 (V): HA 4.221 4.221 4.586 -0.365 RESID 51 (V): C 172.818 172.818 174.393 -1.575 RESID 51 (V): CA 58.169 58.169 59.704 -1.535 RESID 51 (V): CB 32.679 32.679 31.117 1.562 RESID 51 (V): H 7.481 7.481 7.783 -0.302 RESID 52 (P): HA 3.766 3.766 4.681 -0.915 RESID 52 (P): C 176.467 176.467 176.018 0.449 RESID 52 (P): CA 60.048 60.048 62.975 -2.928 RESID 52 (P): CB 29.084 29.084 32.301 -3.217 RESID 53 (S): N 116.636 116.636 114.731 1.905 RESID 53 (S): HA 4.766 4.766 4.712 0.054 RESID 53 (S): C 173.891 173.891 174.440 -0.549 RESID 53 (S): CA 58.770 58.770 57.680 1.090 RESID 53 (S): CB 62.327 62.327 64.231 -1.905 RESID 53 (S): H 8.633 8.633 8.245 0.388 RESID 54 (H): N 120.570 120.570 115.199 5.371 RESID 54 (H): HA 4.838 4.838 4.292 0.546 RESID 54 (H): C 172.328 172.328 173.628 -1.300 RESID 54 (H): CA 54.734 54.734 57.354 -2.620 RESID 54 (H): CB 28.633 28.633 29.320 -0.687 RESID 54 (H): H 7.535 7.535 8.293 -0.758 RESID 55 (K): N 118.551 118.551 119.452 -0.901 RESID 55 (K): HA 4.407 4.407 4.004 0.403 RESID 55 (K): C 174.168 174.168 174.349 -0.181 RESID 55 (K): CA 53.348 53.348 55.119 -1.771 RESID 55 (K): CB 33.649 33.649 34.108 -0.459 RESID 55 (K): H 8.705 8.705 7.755 0.950 RESID 56 (F): N 124.637 124.637 119.748 4.889 RESID 56 (F): HA 4.616 4.616 4.959 -0.343 RESID 56 (F): C 174.223 174.223 175.149 -0.926 RESID 56 (F): CA 56.190 56.190 56.596 -0.406 RESID 56 (F): CB 36.387 36.387 40.178 -3.791 RESID 56 (F): H 8.945 8.945 7.836 1.109 RESID 57 (H): N 127.585 127.585 120.033 7.552 RESID 57 (H): HA 4.794 4.794 4.982 -0.188 RESID 57 (H): C 172.694 172.694 174.166 -1.472 RESID 57 (H): CA 53.483 53.483 54.798 -1.315 RESID 57 (H): CB 30.798 30.798 31.619 -0.821 RESID 57 (H): H 7.867 7.867 8.187 -0.320 RESID 58 (S): N 117.490 117.490 119.659 -2.169 RESID 58 (S): HA 4.780 4.780 4.973 -0.193 RESID 58 (S): C 176.131 176.131 174.138 1.993 RESID 58 (S): CA 57.243 57.243 58.247 -1.004 RESID 58 (S): CB 63.583 63.583 64.704 -1.121 RESID 58 (S): H 9.345 9.345 8.563 0.782 RESID 59 (S): N 120.126 120.126 121.412 -1.286 RESID 59 (S): HA 4.590 4.590 4.795 -0.205 RESID 59 (S): C 174.912 174.912 174.693 0.219 RESID 59 (S): CA 56.885 56.885 58.185 -1.300 RESID 59 (S): CB 63.075 63.075 63.936 -0.861 RESID 59 (S): H 9.370 9.370 8.947 0.423 RESID 60 (K): N 120.064 120.064 123.211 -3.147 RESID 60 (K): HA 4.555 4.555 4.692 -0.137 RESID 60 (K): C 173.472 173.472 174.673 -1.201 RESID 60 (K): CA 55.235 55.235 55.679 -0.444 RESID 60 (K): CB 33.127 33.127 33.702 -0.575 RESID 60 (K): H 7.555 7.555 7.751 -0.196 RESID 61 (I): N 121.990 121.990 125.373 -3.383 RESID 61 (I): HA 5.296 5.296 4.989 0.307 RESID 61 (I): C 175.756 175.756 175.503 0.253 RESID 61 (I): CA 60.014 60.014 59.988 0.026 RESID 61 (I): CB 39.800 39.800 40.191 -0.391 RESID 61 (I): H 8.841 8.841 8.804 0.037 RESID 62 (K): N 124.817 124.817 122.793 2.024 RESID 62 (K): HA 5.598 5.598 5.049 0.549 RESID 62 (K): C 174.282 174.282 174.588 -0.306 RESID 62 (K): CA 53.515 53.515 54.338 -0.823 RESID 62 (K): CB 36.751 36.751 37.010 -0.259 RESID 62 (K): H 9.530 9.530 8.653 0.877 RESID 63 (M): N 121.957 121.957 121.942 0.015 RESID 63 (M): HA 5.587 5.587 5.082 0.505 RESID 63 (M): C 174.111 174.111 174.052 0.059 RESID 63 (M): CA 52.843 52.843 54.554 -1.711 RESID 63 (M): CB 37.451 37.451 36.360 1.091 RESID 63 (M): H 10.034 10.034 8.945 1.089 RESID 64 (Y): N 129.415 129.415 127.226 2.189 RESID 64 (Y): HA 3.674 3.674 4.271 -0.597 RESID 64 (Y): C 173.302 173.302 172.788 0.514 RESID 64 (Y): CA 57.562 57.562 57.042 0.520 RESID 64 (Y): CB 35.197 35.197 40.242 -5.045 RESID 64 (Y): H 8.714 8.714 8.954 -0.240 RESID 65 (D): N 131.284 131.284 127.213 4.071 RESID 65 (D): HA 4.521 4.521 4.711 -0.190 RESID 65 (D): C 176.009 176.009 175.045 0.964 RESID 65 (D): CA 52.015 52.015 51.471 0.544 RESID 65 (D): CB 41.323 41.323 42.651 -1.328 RESID 65 (D): H 8.250 8.250 7.331 0.919 RESID 66 (E): N 125.474 125.474 123.890 1.584 RESID 66 (E): HA 3.740 3.740 3.993 -0.253 RESID 66 (E): C 177.495 177.495 176.662 0.833 RESID 66 (E): CA 57.272 57.272 57.899 -0.627 RESID 66 (E): CB 28.770 28.770 29.389 -0.619 RESID 66 (E): H 8.608 8.608 8.669 -0.061 RESID 67 (E): N 119.296 119.296 119.838 -0.542 RESID 67 (E): HA 4.121 4.121 4.186 -0.065 RESID 67 (E): C 178.509 178.509 177.820 0.689 RESID 67 (E): CA 57.122 57.122 58.309 -1.187 RESID 67 (E): CB 28.452 28.452 29.989 -1.538 RESID 67 (E): H 8.264 8.264 8.083 0.181 RESID 68 (L): N 117.038 117.038 114.627 2.411 RESID 68 (L): HA 4.174 4.174 4.579 -0.405 RESID 68 (L): C 176.938 176.938 177.136 -0.198 RESID 68 (L): CA 53.174 53.174 54.515 -1.341 RESID 68 (L): CB 41.976 41.976 42.621 -0.645 RESID 68 (L): H 7.775 7.775 7.522 0.253 RESID 69 (N): N 117.375 117.375 116.339 1.036 RESID 69 (N): HA 3.943 3.943 4.126 -0.183 RESID 69 (N): CA 53.100 53.100 54.341 -1.241 RESID 69 (N): CB 35.740 35.740 37.747 -2.007 RESID 69 (N): H 8.171 8.171 7.917 0.254 RESID 70 (K): N 113.681 113.681 117.201 -3.520 RESID 70 (K): HA 4.620 4.620 4.737 -0.117 RESID 70 (K): CA 53.634 53.634 54.534 -0.900 RESID 70 (K): CB 35.736 35.736 35.833 -0.097 RESID 70 (K): H 7.009 7.009 7.429 -0.420 RESID 71 (W): N 121.885 121.885 123.708 -1.823 RESID 71 (W): HA 5.139 5.139 4.886 0.253 RESID 71 (W): C 176.785 176.785 176.723 0.062 RESID 71 (W): CA 55.751 55.751 58.661 -2.910 RESID 71 (W): CB 28.924 28.924 30.093 -1.169 RESID 71 (W): H 8.783 8.783 8.669 0.114 RESID 72 (V): N 118.730 118.730 121.911 -3.181 RESID 72 (V): HA 4.903 4.903 4.737 0.166 RESID 72 (V): C 175.439 175.439 174.822 0.617 RESID 72 (V): CA 57.816 57.816 59.496 -1.680 RESID 72 (V): CB 34.216 34.216 35.294 -1.078 RESID 72 (V): H 9.692 9.692 9.064 0.628 RESID 73 (D): N 123.194 123.194 122.486 0.708 RESID 73 (D): HA 4.749 4.749 4.834 -0.085 RESID 73 (D): CA 55.429 55.429 54.676 0.753 RESID 73 (D): CB 39.838 39.838 41.636 -1.798 RESID 73 (D): H 8.848 8.848 8.359 0.489 RESID 74 (L): N 125.684 125.684 121.304 4.380 RESID 74 (L): HA 4.535 4.535 4.529 0.006 RESID 74 (L): C 174.390 174.390 176.541 -2.151 RESID 74 (L): CA 53.685 53.685 55.489 -1.804 RESID 74 (L): CB 40.346 40.346 42.496 -2.150 RESID 74 (L): H 8.676 8.676 8.464 0.212 RESID 75 (I): N 125.355 125.355 125.189 0.166 RESID 75 (I): HA 4.511 4.511 4.524 -0.013 RESID 75 (I): C 175.804 175.804 175.658 0.146 RESID 75 (I): CA 60.045 60.045 59.800 0.245 RESID 75 (I): CB 39.599 39.599 39.467 0.132 RESID 75 (I): H 9.536 9.536 8.561 0.975 RESID 76 (R): N 120.539 120.539 121.659 -1.120 RESID 76 (R): HA 4.757 4.757 4.601 0.156 RESID 76 (R): C 176.334 176.334 176.370 -0.036 RESID 76 (R): CA 54.003 54.003 55.361 -1.357 RESID 76 (R): CB 33.792 33.792 32.041 1.751 RESID 76 (R): H 8.727 8.727 8.602 0.125 RESID 77 (E): N 122.107 122.107 118.433 3.674 RESID 77 (E): HA 3.829 3.829 4.022 -0.193 RESID 77 (E): C 177.281 177.281 175.048 2.233 RESID 77 (E): CA 58.665 58.665 57.668 0.997 RESID 77 (E): CB 27.456 27.456 29.419 -1.963 RESID 77 (E): H 9.306 9.306 9.000 0.306 RESID 78 (D): N 115.471 115.471 117.019 -1.548 RESID 78 (D): HA 4.787 4.787 4.368 0.419 RESID 78 (D): C 176.922 176.922 175.838 1.084 RESID 78 (D): CA 53.900 53.900 54.767 -0.867 RESID 78 (D): CB 38.605 38.605 40.121 -1.516 RESID 78 (D): H 8.116 8.116 8.422 -0.306 RESID 79 (Q): N 116.954 116.954 118.887 -1.933 RESID 79 (Q): HA 4.107 4.107 4.076 0.031 RESID 79 (Q): C 177.179 177.179 177.381 -0.202 RESID 79 (Q): CA 56.684 56.684 57.965 -1.281 RESID 79 (Q): CB 32.030 32.030 28.956 3.074 RESID 79 (Q): H 7.589 7.589 8.165 -0.576 RESID 80 (L): N 114.931 114.931 118.283 -3.352 RESID 80 (L): HA 4.279 4.279 4.401 -0.122 RESID 80 (L): C 176.537 176.537 177.802 -1.265 RESID 80 (L): CA 55.009 55.009 55.200 -0.191 RESID 80 (L): CB 42.590 42.590 42.700 -0.110 RESID 80 (L): H 7.525 7.525 8.035 -0.510 RESID 81 (T): N 111.532 111.532 111.984 -0.452 RESID 81 (T): HA 4.798 4.798 4.420 0.378 RESID 81 (T): C 173.632 173.632 173.771 -0.139 RESID 81 (T): CA 58.893 58.893 60.072 -1.179 RESID 81 (T): CB 71.124 71.124 70.114 1.010 RESID 81 (T): H 7.243 7.243 7.595 -0.351 RESID 82 (D): N 121.672 121.672 121.592 0.080 RESID 82 (D): HA 3.659 3.659 4.438 -0.779 RESID 82 (D): C 177.139 177.139 177.086 0.053 RESID 82 (D): CA 55.090 55.090 56.211 -1.121 RESID 82 (D): CB 40.164 40.164 40.734 -0.570 RESID 82 (D): H 8.434 8.434 8.534 -0.100 RESID 83 (Y): N 125.759 125.759 116.592 9.167 RESID 83 (Y): HA 3.536 3.536 4.537 -1.001 RESID 83 (Y): C 175.764 175.764 176.296 -0.532 RESID 83 (Y): CA 59.897 59.897 58.745 1.152 RESID 83 (Y): CB 37.491 37.491 39.026 -1.535 RESID 83 (Y): H 9.623 9.623 7.711 1.912 RESID 84 (C): N 116.406 116.406 116.454 -0.048 RESID 84 (C): HA 4.572 4.572 3.978 0.594 RESID 84 (C): C 170.458 170.458 173.222 -2.764 RESID 84 (C): CA 56.588 56.588 59.064 -2.476 RESID 84 (C): CB 27.649 27.649 27.820 -0.171 RESID 84 (C): H 8.086 8.086 8.301 -0.215 RESID 85 (Q): N 119.803 119.803 124.268 -4.465 RESID 85 (Q): HA 4.958 4.958 4.661 0.297 RESID 85 (Q): CA 53.660 53.660 54.508 -0.848 RESID 85 (Q): CB 28.920 28.920 31.559 -2.639 RESID 85 (Q): H 9.336 9.336 8.208 1.128 RESID 86 (L): N 126.206 126.206 124.621 1.585 RESID 86 (L): HA 6.136 6.136 4.809 1.327 RESID 86 (L): CA 51.761 51.761 53.786 -2.026 RESID 86 (L): CB 43.592 43.592 44.019 -0.427 RESID 86 (L): H 9.550 9.550 8.371 1.179 RESID 87 (Y): N 124.878 124.878 124.581 0.297 RESID 87 (Y): HA 5.193 5.193 4.818 0.375 RESID 87 (Y): C 173.274 173.274 173.337 -0.063 RESID 87 (Y): CA 56.408 56.408 57.030 -0.622 RESID 87 (Y): CB 41.175 41.175 42.657 -1.482 RESID 87 (Y): H 9.704 9.704 8.506 1.198 RESID 88 (V): N 128.251 128.251 124.620 3.631 RESID 88 (V): HA 4.738 4.738 4.399 0.339 RESID 88 (V): C 173.695 173.695 174.454 -0.759 RESID 88 (V): CA 60.442 60.442 60.226 0.216 RESID 88 (V): CB 31.882 31.882 33.774 -1.892 RESID 88 (V): H 8.197 8.197 7.949 0.248 RESID 89 (F): N 125.336 125.336 126.555 -1.219 RESID 89 (F): HA 4.568 4.568 4.844 -0.276 RESID 89 (F): C 175.594 175.594 174.544 1.050 RESID 89 (F): CA 57.083 57.083 57.088 -0.005 RESID 89 (F): CB 40.211 40.211 41.157 -0.946 RESID 89 (F): H 8.857 8.857 9.084 -0.227 RESID 90 (Q): N 118.285 118.285 121.703 -3.418 RESID 90 (Q): HA 5.341 5.341 5.152 0.189 RESID 90 (Q): CA 53.230 53.230 52.608 0.622 RESID 90 (Q): CB 31.523 31.523 32.791 -1.268 RESID 90 (Q): H 8.521 8.521 8.410 0.111 RESID 91 (P): HA 4.140 4.140 4.662 -0.522 RESID 91 (P): CA 63.355 63.355 61.680 1.675 RESID 91 (P): CB 30.623 30.623 31.296 -0.673 RESID 92 (P): C 175.790 175.790 176.629 -0.839 RESID 92 (P): CA 62.085 62.085 62.981 -0.896 RESID 93 (N): N 129.941 129.941 119.172 10.769 RESID 93 (N): HA 4.086 4.086 4.685 -0.599 RESID 93 (N): CA 52.760 52.760 53.354 -0.594 RESID 93 (N): H 7.895 7.895 8.637 -0.742 RESID 94 (E): N 116.822 116.822 119.352 -2.530 RESID 94 (E): HA 4.768 4.768 4.266 0.502 RESID 94 (E): C 176.472 176.472 175.228 1.244 RESID 94 (E): CA 56.442 56.442 55.312 1.130 RESID 94 (E): H 8.154 8.154 7.779 0.375 RESID 95 (W): N 117.276 117.276 122.484 -5.208 RESID 95 (W): HA 4.710 4.710 4.580 0.130 RESID 95 (W): C 178.553 178.553 176.323 2.230 RESID 95 (W): CA 57.790 57.790 57.423 0.367 RESID 95 (W): CB 29.392 29.392 28.639 0.753 RESID 95 (W): H 7.443 7.443 7.311 0.132 RESID 96 (H): N 119.616 119.616 116.723 2.893 RESID 96 (H): HA 4.963 4.963 4.415 0.548 RESID 96 (H): C 175.287 175.287 174.908 0.379 RESID 96 (H): CA 53.688 53.688 55.986 -2.298 RESID 96 (H): CB 31.404 31.404 29.523 1.881 RESID 96 (H): H 8.578 8.578 8.303 0.275 RESID 97 (K): N 124.949 124.949 121.948 3.001 RESID 97 (K): HA 4.530 4.530 4.325 0.205 RESID 97 (K): C 175.296 175.296 176.355 -1.059 RESID 97 (K): CA 54.256 54.256 55.874 -1.618 RESID 97 (K): CB 33.260 33.260 32.835 0.425 RESID 97 (K): H 8.663 8.663 7.569 1.094 RESID 98 (E): N 122.717 122.717 121.471 1.246 RESID 98 (E): HA 4.773 4.773 4.336 0.437 RESID 98 (E): C 176.262 176.262 176.374 -0.112 RESID 98 (E): CA 55.303 55.303 56.724 -1.421 RESID 98 (E): CB 29.037 29.037 30.347 -1.310 RESID 98 (E): H 8.612 8.612 8.413 0.199 RESID 99 (S): N 120.989 120.989 117.421 3.568 RESID 99 (S): HA 4.826 4.826 4.707 0.119 RESID 99 (S): CA 56.283 56.283 57.008 -0.725 RESID 99 (S): CB 66.005 66.005 65.227 0.778 RESID 99 (S): H 8.238 8.238 8.100 0.138 RESID 100 (Q): N 123.467 123.467 121.523 1.944 RESID 100 (Q): HA 4.781 4.781 4.284 0.497 RESID 100 (Q): C 175.603 175.603 175.533 0.070 RESID 100 (Q): CA 54.576 54.576 56.122 -1.546 RESID 100 (Q): H 8.239 8.239 8.496 -0.257 RESID 101 (K): N 119.556 119.556 122.444 -2.888 RESID 101 (K): HA 4.780 4.780 4.288 0.492 RESID 101 (K): C 176.011 176.011 176.905 -0.894 RESID 101 (K): CA 56.113 56.113 55.711 0.402 RESID 101 (K): CB 33.508 33.508 32.884 0.624 RESID 101 (K): H 7.339 7.339 8.343 -1.004 RESID 102 (E): N 120.280 120.280 120.097 0.183 RESID 102 (E): HA 4.044 4.044 4.240 -0.196 RESID 102 (E): C 176.058 176.058 175.965 0.093 RESID 102 (E): CA 55.167 55.167 56.723 -1.556 RESID 102 (E): CB 28.974 28.974 30.055 -1.081 RESID 102 (E): H 8.506 8.506 8.438 0.068 RESID 103 (I): N 124.001 124.001 117.323 6.678 RESID 103 (I): HA 3.927 3.927 4.611 -0.684 RESID 103 (I): C 174.491 174.491 174.393 0.098 RESID 103 (I): CA 58.695 58.695 57.395 1.300 RESID 103 (I): CB 37.060 37.060 37.542 -0.482 RESID 103 (I): H 8.547 8.547 8.365 0.182 RESID 105 (P): HA 4.368 4.368 4.376 -0.008 RESID 105 (P): C 176.720 176.720 176.283 0.437 RESID 105 (P): CA 61.702 61.702 62.367 -0.665 RESID 105 (P): CB 30.859 30.859 31.935 -1.076 RESID 106 (A): N 125.340 125.340 125.742 -0.402 RESID 106 (A): HA 4.047 4.047 4.191 -0.144 RESID 106 (A): C 177.824 177.824 177.399 0.425 RESID 106 (A): CA 51.771 51.771 51.844 -0.073 RESID 106 (A): CB 17.804 17.804 19.549 -1.745 RESID 106 (A): H 8.529 8.529 8.079 0.450 RESID 107 (M): N 119.863 119.863 121.974 -2.111 RESID 107 (M): HA 4.975 4.975 4.587 0.388 RESID 107 (M): C 175.822 175.822 174.793 1.029 RESID 107 (M): CA 52.194 52.194 54.772 -2.578 RESID 107 (M): CB 35.703 35.703 34.587 1.116 RESID 107 (M): H 8.513 8.513 8.224 0.289 RESID 108 (K): N 123.688 123.688 124.740 -1.052 RESID 108 (K): HA 4.658 4.658 4.612 0.046 RESID 108 (K): C 174.241 174.241 174.966 -0.725 RESID 108 (K): CA 54.057 54.057 53.733 0.324 RESID 108 (K): CB 30.358 30.358 32.907 -2.549 RESID 108 (K): H 8.741 8.741 8.277 0.464 N HA C CA CB H RESID 3 (F): 3.476 -0.270 -0.641 -1.136 -0.863 0.875 RESID 4 (L): 8.282 0.917 1.427 -0.268 -0.341 -0.162 RESID 5 (V): 0.986 -0.580 -1.134 0.081 0.015 0.004 RESID 6 (Q): 0.289 0.118 0.033 -0.405 -1.296 0.697 RESID 7 (V): 4.013 -0.112 -1.493 -1.374 -1.553 1.472 RESID 8 (A): 1.478 1.081 0.251 -2.339 -0.818 0.294 RESID 9 (A): -4.348 -1.302 0.709 -0.227 -1.940 0.122 RESID 10 (D): 0.385 -0.018 ----- -0.218 -1.523 0.002 RESID 11 (I): -4.904 -0.982 ----- 4.966 -3.850 1.054 RESID 12 (F): ----- ----- ----- -1.242 1.429 ----- RESID 13 (N): 11.145 ----- -1.232 -1.411 -2.011 0.936 RESID 14 (N): 0.860 0.214 -0.242 -1.348 -1.015 0.357 RESID 15 (K): 1.447 0.054 -0.262 -0.891 -1.511 -0.023 RESID 16 (V): 4.243 -0.244 -0.969 -1.239 -0.568 0.819 RESID 17 (N): -2.943 0.416 0.755 -2.717 -0.952 -1.063 RESID 18 (F): 3.211 1.328 0.496 -4.666 -2.950 1.129 RESID 19 (E): -2.185 0.048 -0.434 -1.674 -1.047 -0.213 RESID 20 (L): -1.645 -0.310 0.144 -1.423 -3.645 0.629 RESID 21 (S): -5.304 0.403 -0.227 -2.247 -1.125 -0.563 RESID 22 (F): 0.579 0.029 -1.628 -0.113 1.374 0.089 RESID 26 (P): ----- ----- -0.968 -1.349 -0.369 ----- RESID 27 (S): -7.265 -0.127 1.208 -1.139 -1.563 0.164 RESID 28 (I): -1.630 -0.580 ----- 0.532 -3.101 0.733 RESID 29 (S): -8.889 0.156 0.331 -4.172 0.766 -0.927 RESID 30 (E): 3.585 -0.107 1.086 -0.926 -0.245 -0.589 RESID 31 (L): 2.926 -0.230 -0.426 -1.031 -0.575 0.646 RESID 32 (T): 2.847 -0.442 -1.009 1.356 -0.558 0.802 RESID 33 (R): -0.235 0.207 0.996 0.407 1.155 0.415 RESID 34 (S): 0.053 0.100 ----- 0.472 -0.565 0.548 RESID 35 (A): 0.374 -0.303 -1.133 -0.539 -2.336 0.951 RESID 36 (E): -0.946 0.778 1.622 0.815 ----- 1.298 RESID 37 (T): 7.073 -0.012 -0.908 1.205 -0.478 0.935 RESID 38 (A): -1.068 0.346 0.752 -0.571 -1.681 0.368 RESID 39 (F): -0.071 0.118 1.070 1.652 0.743 1.390 RESID 40 (S): 3.004 0.225 0.163 0.730 -1.331 0.559 RESID 41 (N): 4.542 0.047 0.242 -0.862 -1.942 -0.121 RESID 42 (E): 3.953 0.363 ----- -0.615 -1.388 0.505 RESID 43 (I): 0.084 0.364 -0.908 2.338 0.547 0.891 RESID 44 (S): -4.637 -0.024 1.048 -1.124 -1.845 -0.664 RESID 45 (L): -1.913 0.066 2.668 0.086 -0.746 0.171 RESID 46 (R): -0.434 0.354 1.354 -3.189 2.949 0.213 RESID 47 (R): -2.914 -0.880 -1.629 0.120 -1.154 -0.731 RESID 48 (P): ----- ----- 0.520 -3.707 -0.985 ----- RESID 49 (D): 4.458 -0.368 1.367 2.309 -1.942 0.493 RESID 50 (N): -3.811 0.019 0.383 -1.705 -2.278 -0.496 RESID 51 (V): 3.974 -0.365 -1.575 -1.535 1.562 -0.302 RESID 52 (P): ----- -0.915 0.449 -2.928 -3.217 ----- RESID 53 (S): 1.905 0.054 -0.549 1.090 -1.905 0.388 RESID 54 (H): 5.371 0.546 -1.300 -2.620 -0.687 -0.758 RESID 55 (K): -0.901 0.403 -0.181 -1.771 -0.459 0.950 RESID 56 (F): 4.889 -0.343 -0.926 -0.406 -3.791 1.109 RESID 57 (H): 7.552 -0.188 -1.472 -1.315 -0.821 -0.320 RESID 58 (S): -2.169 -0.193 1.993 -1.004 -1.121 0.782 RESID 59 (S): -1.286 -0.205 0.219 -1.300 -0.861 0.423 RESID 60 (K): -3.147 -0.137 -1.201 -0.444 -0.575 -0.196 RESID 61 (I): -3.383 0.307 0.253 0.026 -0.391 0.037 RESID 62 (K): 2.024 0.549 -0.306 -0.823 -0.259 0.877 RESID 63 (M): 0.015 0.505 0.059 -1.711 1.091 1.089 RESID 64 (Y): 2.189 -0.597 0.514 0.520 -5.045 -0.240 RESID 65 (D): 4.071 -0.190 0.964 0.544 -1.328 0.919 RESID 66 (E): 1.584 -0.253 0.833 -0.627 -0.619 -0.061 RESID 67 (E): -0.542 -0.065 0.689 -1.187 -1.538 0.181 RESID 68 (L): 2.411 -0.405 -0.198 -1.341 -0.645 0.253 RESID 69 (N): 1.036 -0.183 ----- -1.241 -2.007 0.254 RESID 70 (K): -3.520 -0.117 ----- -0.900 -0.097 -0.420 RESID 71 (W): -1.823 0.253 0.062 -2.910 -1.169 0.114 RESID 72 (V): -3.181 0.166 0.617 -1.680 -1.078 0.628 RESID 73 (D): 0.708 -0.085 ----- 0.753 -1.798 0.489 RESID 74 (L): 4.380 0.006 -2.151 -1.804 -2.150 0.212 RESID 75 (I): 0.166 -0.013 0.146 0.245 0.132 0.975 RESID 76 (R): -1.120 0.156 -0.036 -1.357 1.751 0.125 RESID 77 (E): 3.674 -0.193 2.233 0.997 -1.963 0.306 RESID 78 (D): -1.548 0.419 1.084 -0.867 -1.516 -0.306 RESID 79 (Q): -1.933 0.031 -0.202 -1.281 3.074 -0.576 RESID 80 (L): -3.352 -0.122 -1.265 -0.191 -0.110 -0.510 RESID 81 (T): -0.452 0.378 -0.139 -1.179 1.010 -0.351 RESID 82 (D): 0.080 -0.779 0.053 -1.121 -0.570 -0.100 RESID 83 (Y): 9.167 -1.001 -0.532 1.152 -1.535 1.912 RESID 84 (C): -0.048 0.594 -2.764 -2.476 -0.171 -0.215 RESID 85 (Q): -4.465 0.297 ----- -0.848 -2.639 1.128 RESID 86 (L): 1.585 1.327 ----- -2.026 -0.427 1.179 RESID 87 (Y): 0.297 0.375 -0.063 -0.622 -1.482 1.198 RESID 88 (V): 3.631 0.339 -0.759 0.216 -1.892 0.248 RESID 89 (F): -1.219 -0.276 1.050 -0.005 -0.946 -0.227 RESID 90 (Q): -3.418 0.189 ----- 0.622 -1.268 0.111 RESID 91 (P): ----- -0.522 ----- 1.675 -0.673 ----- RESID 92 (P): ----- ----- -0.839 -0.896 ----- ----- RESID 93 (N): 10.769 -0.599 ----- -0.594 ----- -0.742 RESID 94 (E): -2.530 0.502 1.244 1.130 ----- 0.375 RESID 95 (W): -5.208 0.130 2.230 0.367 0.753 0.132 RESID 96 (H): 2.893 0.548 0.379 -2.298 1.881 0.275 RESID 97 (K): 3.001 0.205 -1.059 -1.618 0.425 1.094 RESID 98 (E): 1.246 0.437 -0.112 -1.421 -1.310 0.199 RESID 99 (S): 3.568 0.119 ----- -0.725 0.778 0.138 RESID 100 (Q): 1.944 0.497 0.070 -1.546 ----- -0.257 RESID 101 (K): -2.888 0.492 -0.894 0.402 0.624 -1.004 RESID 102 (E): 0.183 -0.196 0.093 -1.556 -1.081 0.068 RESID 103 (I): 6.678 -0.684 0.098 1.300 -0.482 0.182 RESID 105 (P): ----- -0.008 0.437 -0.665 -1.076 ----- RESID 106 (A): -0.402 -0.144 0.425 -0.073 -1.745 0.450 RESID 107 (M): -2.111 0.388 1.029 -2.578 1.116 0.289 RESID 108 (K): -1.052 0.046 -0.725 0.324 -2.549 0.464 DATA CS_STAT_INFO N RMS: 3.708 ppm Count: 96 Average Difference: -0.601 +/- 3.679 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 98 Average Difference: -0.023 +/- 0.460 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 88 Average Difference: -0.009 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.571 ppm Count: 103 Average Difference: 0.687 +/- 1.420 ppm DATA CS_STAT_INFO CB RMS: 1.629 ppm Count: 98 Average Difference: 0.869 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 96 Average Difference: -0.279 +/- 0.608 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 123.843 0.005 RESID 2 (A): HA 4.407 4.407 4.420 -0.013 RESID 2 (A): C 175.678 175.678 176.459 -0.781 RESID 2 (A): CA 51.309 51.309 51.262 0.047 RESID 2 (A): CB 19.171 19.171 20.110 -0.939 RESID 2 (A): H 7.914 7.914 7.581 0.333 RESID 3 (F): N 124.636 124.636 121.125 3.511 RESID 3 (F): HA 4.605 4.605 4.874 -0.269 RESID 3 (F): C 173.742 173.742 174.421 -0.679 RESID 3 (F): CA 56.250 56.250 57.457 -1.207 RESID 3 (F): CB 39.930 39.930 40.827 -0.897 RESID 3 (F): H 9.060 9.060 8.188 0.872 RESID 4 (L): N 130.373 130.373 121.660 8.713 RESID 4 (L): HA 5.622 5.622 4.713 0.909 RESID 4 (L): C 176.580 176.580 175.045 1.535 RESID 4 (L): CA 52.724 52.724 53.001 -0.277 RESID 4 (L): CB 44.199 44.199 44.781 -0.582 RESID 4 (L): H 8.466 8.466 8.561 -0.095 RESID 5 (V): N 114.967 114.967 113.394 1.573 RESID 5 (V): HA 4.508 4.508 5.182 -0.674 RESID 5 (V): C 173.306 173.306 174.522 -1.216 RESID 5 (V): CA 59.186 59.186 59.061 0.125 RESID 5 (V): CB 35.148 35.148 35.148 -0.000 RESID 5 (V): H 8.750 8.750 8.739 0.011 RESID 6 (Q): N 122.337 122.337 122.548 -0.211 RESID 6 (Q): HA 5.235 5.235 5.174 0.061 RESID 6 (Q): C 175.328 175.328 175.087 0.241 RESID 6 (Q): CA 53.721 53.721 54.216 -0.495 RESID 6 (Q): CB 31.301 31.301 32.370 -1.069 RESID 6 (Q): H 8.596 8.596 7.941 0.655 RESID 7 (V): N 119.805 119.805 117.132 2.673 RESID 7 (V): HA 4.719 4.719 4.879 -0.160 RESID 7 (V): C 172.224 172.224 173.579 -1.355 RESID 7 (V): CA 59.154 59.154 60.027 -0.873 RESID 7 (V): CB 33.347 33.347 34.744 -1.397 RESID 7 (V): H 9.634 9.634 8.155 1.479 RESID 8 (A): N 127.863 127.863 126.496 1.367 RESID 8 (A): HA 6.069 6.069 5.152 0.917 RESID 8 (A): C 174.920 174.920 174.773 0.147 RESID 8 (A): CA 48.242 48.242 50.659 -2.417 RESID 8 (A): CB 22.037 22.037 22.798 -0.761 RESID 8 (A): H 8.323 8.323 8.102 0.221 RESID 9 (A): N 115.648 115.648 119.855 -4.207 RESID 9 (A): HA 3.724 3.724 4.878 -1.154 RESID 9 (A): C 175.484 175.484 174.580 0.904 RESID 9 (A): CA 50.127 50.127 50.520 -0.393 RESID 9 (A): CB 20.418 20.418 22.540 -2.122 RESID 9 (A): H 7.931 7.931 7.794 0.137 RESID 10 (D): N 119.695 119.695 119.820 -0.125 RESID 10 (D): HA 4.781 4.781 5.290 -0.509 RESID 10 (D): CA 53.559 53.559 53.009 0.550 RESID 10 (D): CB 42.983 42.983 43.007 -0.024 RESID 10 (D): H 7.800 7.800 7.620 0.180 RESID 11 (I): N 119.990 119.990 119.868 0.122 RESID 11 (I): HA 3.791 3.791 4.919 -1.128 RESID 11 (I): CA 65.694 65.694 58.886 6.808 RESID 11 (I): CB 36.145 36.145 40.195 -4.050 RESID 11 (I): H 8.601 8.601 7.631 0.970 RESID 12 (F): CA 60.254 60.254 62.118 -1.864 RESID 12 (F): CB 40.503 40.503 38.563 1.940 RESID 13 (N): N 126.142 126.142 113.313 12.829 RESID 13 (N): C 173.971 173.971 173.486 0.485 RESID 13 (N): CA 53.742 53.742 53.042 0.700 RESID 13 (N): CB 37.740 37.740 39.763 -2.023 RESID 13 (N): H 9.637 9.637 8.611 1.026 RESID 14 (N): N 117.599 117.599 118.875 -1.276 RESID 14 (N): HA 5.086 5.086 5.039 0.047 RESID 14 (N): C 172.907 172.907 173.398 -0.491 RESID 14 (N): CA 51.447 51.447 52.778 -1.331 RESID 14 (N): CB 41.145 41.145 42.497 -1.352 RESID 14 (N): H 8.261 8.261 7.993 0.268 RESID 15 (K): N 123.014 123.014 122.263 0.751 RESID 15 (K): HA 4.814 4.814 5.032 -0.218 RESID 15 (K): C 175.216 175.216 175.761 -0.545 RESID 15 (K): CA 54.230 54.230 55.208 -0.978 RESID 15 (K): CB 31.751 31.751 34.090 -2.339 RESID 15 (K): H 8.350 8.350 8.423 -0.073 RESID 16 (V): N 123.989 123.989 121.213 2.776 RESID 16 (V): HA 4.156 4.156 4.371 -0.215 RESID 16 (V): C 173.177 173.177 174.377 -1.200 RESID 16 (V): CA 59.373 59.373 61.047 -1.674 RESID 16 (V): CB 33.186 33.186 33.786 -0.600 RESID 16 (V): H 8.642 8.642 7.973 0.669 RESID 17 (N): N 119.870 119.870 123.222 -3.352 RESID 17 (N): HA 5.476 5.476 5.084 0.392 RESID 17 (N): C 174.527 174.527 174.058 0.469 RESID 17 (N): CA 50.363 50.363 53.058 -2.695 RESID 17 (N): CB 40.665 40.665 41.615 -0.950 RESID 17 (N): H 7.617 7.617 8.147 -0.530 RESID 18 (F): N 126.021 126.021 123.682 2.339 RESID 18 (F): HA 6.173 6.173 4.812 1.361 RESID 18 (F): C 174.816 174.816 174.183 0.633 RESID 18 (F): CA 52.231 52.231 56.764 -4.532 RESID 18 (F): CB 41.159 41.159 43.998 -2.839 RESID 18 (F): H 9.547 9.547 8.592 0.955 RESID 19 (E): N 121.898 121.898 123.324 -1.426 RESID 19 (E): HA 4.649 4.649 4.651 -0.002 RESID 19 (E): C 174.617 174.617 174.841 -0.224 RESID 19 (E): CA 53.842 53.842 55.356 -1.514 RESID 19 (E): CB 30.919 30.919 31.527 -0.608 RESID 19 (E): H 8.404 8.404 8.532 -0.128 RESID 20 (L): N 126.961 126.961 126.939 0.022 RESID 20 (L): HA 4.573 4.573 4.861 -0.288 RESID 20 (L): C 174.463 174.463 174.782 -0.319 RESID 20 (L): CA 52.261 52.261 54.108 -1.847 RESID 20 (L): CB 42.543 42.543 46.122 -3.579 RESID 20 (L): H 9.108 9.108 8.588 0.520 RESID 21 (S): N 113.881 113.881 119.757 -5.876 RESID 21 (S): HA 5.229 5.229 4.722 0.507 RESID 21 (S): C 173.461 173.461 173.698 -0.237 RESID 21 (S): CA 55.146 55.146 57.291 -2.146 RESID 21 (S): CB 64.085 64.085 65.009 -0.924 RESID 21 (S): H 7.709 7.709 8.324 -0.615 RESID 22 (F): N 123.976 123.976 123.627 0.349 RESID 22 (F): HA 4.996 4.996 4.976 0.020 RESID 22 (F): C 173.453 173.453 175.301 -1.848 RESID 22 (F): CA 54.169 54.169 54.077 0.092 RESID 22 (F): CB 40.912 40.912 39.169 1.743 RESID 22 (F): H 9.126 9.126 9.124 0.002 RESID 26 (P): C 174.963 174.963 175.920 -0.957 RESID 26 (P): CA 61.148 61.148 62.363 -1.215 RESID 26 (P): CB 30.808 30.808 30.578 0.230 RESID 27 (S): N 110.428 110.428 116.119 -5.691 RESID 27 (S): HA 4.506 4.506 4.572 -0.066 RESID 27 (S): C 175.918 175.918 174.517 1.401 RESID 27 (S): CA 55.568 55.568 57.427 -1.859 RESID 27 (S): CB 63.920 63.920 65.280 -1.360 RESID 27 (S): H 7.741 7.741 7.287 0.454 RESID 28 (I): N 121.549 121.549 122.607 -1.058 RESID 28 (I): HA 3.586 3.586 4.186 -0.600 RESID 28 (I): CA 63.659 63.659 62.516 1.143 RESID 28 (I): CB 34.788 34.788 37.939 -3.151 RESID 28 (I): H 9.182 9.182 8.405 0.777 RESID 29 (S): N 107.809 107.809 116.926 -9.117 RESID 29 (S): HA 4.436 4.436 4.258 0.178 RESID 29 (S): C 176.793 176.793 176.574 0.219 RESID 29 (S): CA 56.264 56.264 60.936 -4.672 RESID 29 (S): CB 63.105 63.105 62.385 0.720 RESID 29 (S): H 7.445 7.445 8.581 -1.136 RESID 30 (E): N 124.633 124.633 120.050 4.583 RESID 30 (E): HA 4.080 4.080 4.204 -0.124 RESID 30 (E): C 179.372 179.372 178.755 0.617 RESID 30 (E): CA 57.998 57.998 58.829 -0.831 RESID 30 (E): CB 28.931 28.931 29.283 -0.352 RESID 30 (E): H 7.890 7.890 8.585 -0.695 RESID 31 (L): N 122.222 122.222 120.447 1.775 RESID 31 (L): HA 4.057 4.057 4.275 -0.218 RESID 31 (L): C 177.844 177.844 178.411 -0.567 RESID 31 (L): CA 57.285 57.285 58.435 -1.150 RESID 31 (L): CB 41.171 41.171 41.690 -0.518 RESID 31 (L): H 8.490 8.490 7.852 0.638 RESID 32 (T): N 115.628 115.628 112.419 3.209 RESID 32 (T): HA 3.620 3.620 3.999 -0.379 RESID 32 (T): C 175.673 175.673 176.667 -0.994 RESID 32 (T): CA 67.118 67.118 65.973 1.145 RESID 32 (T): CB 67.904 67.904 68.103 -0.199 RESID 32 (T): H 8.519 8.519 7.667 0.852 RESID 33 (R): N 121.040 121.040 122.538 -1.498 RESID 33 (R): HA 4.278 4.278 4.022 0.256 RESID 33 (R): C 179.408 179.408 178.065 1.343 RESID 33 (R): CA 58.612 58.612 59.417 -0.805 RESID 33 (R): CB 29.372 29.372 29.355 0.017 RESID 33 (R): H 8.052 8.052 7.618 0.434 RESID 34 (S): N 115.412 115.412 114.659 0.753 RESID 34 (S): HA 4.255 4.255 4.174 0.081 RESID 34 (S): CA 61.152 61.152 60.910 0.242 RESID 34 (S): CB 62.359 62.359 63.030 -0.671 RESID 34 (S): H 8.112 8.112 7.847 0.265 RESID 35 (A): N 124.071 124.071 123.675 0.396 RESID 35 (A): HA 3.687 3.687 4.028 -0.341 RESID 35 (A): C 177.713 177.713 178.846 -1.133 RESID 35 (A): CA 54.325 54.325 54.934 -0.609 RESID 35 (A): CB 16.006 16.006 18.312 -2.306 RESID 35 (A): H 8.728 8.728 8.053 0.675 RESID 36 (E): N 116.036 116.036 116.740 -0.704 RESID 36 (E): HA 3.855 3.855 2.990 0.865 RESID 36 (E): C 180.382 180.382 178.669 1.713 RESID 36 (E): CA 59.651 59.651 58.673 0.978 RESID 36 (E): H 8.981 8.981 7.675 1.306 RESID 37 (T): N 118.853 118.853 115.835 3.018 RESID 37 (T): HA 3.943 3.943 3.864 0.079 RESID 37 (T): C 175.199 175.199 175.515 -0.316 RESID 37 (T): CA 66.141 66.141 65.963 0.178 RESID 37 (T): CB 67.965 67.965 68.126 -0.161 RESID 37 (T): H 8.317 8.317 7.373 0.944 RESID 38 (A): N 123.902 123.902 124.319 -0.417 RESID 38 (A): HA 3.959 3.959 3.689 0.270 RESID 38 (A): C 180.402 180.402 179.659 0.743 RESID 38 (A): CA 54.058 54.058 54.805 -0.747 RESID 38 (A): CB 16.346 16.346 17.963 -1.617 RESID 38 (A): H 7.567 7.567 7.234 0.333 RESID 39 (F): N 114.925 114.925 116.120 -1.195 RESID 39 (F): HA 4.416 4.416 4.203 0.213 RESID 39 (F): C 179.142 179.142 177.808 1.334 RESID 39 (F): CA 59.045 59.045 57.587 1.458 RESID 39 (F): CB 38.009 38.009 37.084 0.925 RESID 39 (F): H 8.508 8.508 7.442 1.066 RESID 40 (S): N 118.703 118.703 115.955 2.748 RESID 40 (S): HA 4.388 4.388 3.390 0.998 RESID 40 (S): C 176.669 176.669 176.288 0.381 RESID 40 (S): CA 62.659 62.659 60.946 1.713 RESID 40 (S): CB 61.809 61.809 62.021 -0.212 RESID 40 (S): H 8.736 8.736 7.950 0.786 RESID 41 (N): N 124.178 124.178 120.497 3.681 RESID 41 (N): HA 4.511 4.511 4.402 0.109 RESID 41 (N): C 177.569 177.569 177.300 0.269 RESID 41 (N): CA 54.704 54.704 55.494 -0.790 RESID 41 (N): CB 35.564 35.564 37.823 -2.259 RESID 41 (N): H 8.303 8.303 7.845 0.458 RESID 42 (E): N 124.062 124.062 120.405 3.657 RESID 42 (E): HA 4.500 4.500 4.142 0.358 RESID 42 (E): CA 58.133 58.133 59.102 -0.969 RESID 42 (E): CB 28.179 28.179 29.900 -1.721 RESID 42 (E): H 8.026 8.026 7.486 0.540 RESID 43 (I): N 119.669 119.669 119.179 0.490 RESID 43 (I): HA 4.314 4.314 3.865 0.449 RESID 43 (I): C 177.564 177.564 178.070 -0.506 RESID 43 (I): CA 65.865 65.865 63.646 2.219 RESID 43 (I): CB 37.377 37.377 37.196 0.181 RESID 43 (I): H 8.592 8.592 8.051 0.541 RESID 44 (S): N 112.036 112.036 115.472 -3.436 RESID 44 (S): HA 4.144 4.144 4.135 0.009 RESID 44 (S): C 176.824 176.824 176.337 0.487 RESID 44 (S): CA 60.378 60.378 60.667 -0.289 RESID 44 (S): CB 60.909 60.909 63.173 -2.264 RESID 44 (S): H 7.747 7.747 8.194 -0.447 RESID 45 (L): N 119.868 119.868 121.526 -1.658 RESID 45 (L): HA 4.217 4.217 4.134 0.083 RESID 45 (L): C 179.322 179.322 176.585 2.737 RESID 45 (L): CA 56.083 56.083 56.666 -0.583 RESID 45 (L): CB 41.754 41.754 42.674 -0.920 RESID 45 (L): H 7.751 7.751 7.802 -0.051 RESID 46 (R): N 115.109 115.109 115.171 -0.062 RESID 46 (R): HA 4.428 4.428 4.222 0.206 RESID 46 (R): C 176.822 176.822 175.199 1.623 RESID 46 (R): CA 53.391 53.391 55.864 -2.473 RESID 46 (R): CB 30.594 30.594 28.424 2.170 RESID 46 (R): H 7.953 7.953 7.675 0.278 RESID 47 (R): N 122.194 122.194 124.598 -2.404 RESID 47 (R): HA 3.902 3.902 4.719 -0.817 RESID 47 (R): C 173.997 173.997 174.876 -0.879 RESID 47 (R): CA 53.940 53.940 53.083 0.857 RESID 47 (R): CB 29.566 29.566 31.479 -1.913 RESID 47 (R): H 7.843 7.843 8.489 -0.646 RESID 48 (P): C 176.662 176.662 176.554 0.108 RESID 48 (P): CA 60.928 60.928 62.479 -1.551 RESID 48 (P): CB 30.997 30.997 32.061 -1.064 RESID 49 (D): N 118.162 118.162 118.542 -0.380 RESID 49 (D): HA 4.230 4.230 4.317 -0.087 RESID 49 (D): C 176.693 176.693 176.550 0.143 RESID 49 (D): CA 55.636 55.636 54.173 1.463 RESID 49 (D): CB 39.963 39.963 41.647 -1.684 RESID 49 (D): H 8.392 8.392 8.272 0.120 RESID 50 (N): N 112.476 112.476 115.914 -3.438 RESID 50 (N): HA 4.541 4.541 4.514 0.027 RESID 50 (N): C 174.429 174.429 174.246 0.183 RESID 50 (N): CA 51.990 51.990 54.083 -2.093 RESID 50 (N): CB 36.092 36.092 38.437 -2.345 RESID 50 (N): H 8.063 8.063 8.654 -0.591 RESID 51 (V): N 124.117 124.117 121.093 3.024 RESID 51 (V): HA 4.221 4.221 4.528 -0.307 RESID 51 (V): C 172.818 172.818 174.330 -1.512 RESID 51 (V): CA 58.169 58.169 59.707 -1.538 RESID 51 (V): CB 32.679 32.679 31.882 0.797 RESID 51 (V): H 7.481 7.481 7.490 -0.009 RESID 52 (P): HA 3.766 3.766 4.626 -0.860 RESID 52 (P): C 176.467 176.467 175.570 0.897 RESID 52 (P): CA 60.048 60.048 63.390 -3.342 RESID 52 (P): CB 29.084 29.084 32.231 -3.147 RESID 53 (S): N 116.636 116.636 114.886 1.750 RESID 53 (S): HA 4.766 4.766 4.528 0.238 RESID 53 (S): C 173.891 173.891 173.121 0.770 RESID 53 (S): CA 58.770 58.770 57.450 1.320 RESID 53 (S): CB 62.327 62.327 65.405 -3.078 RESID 53 (S): H 8.633 8.633 7.851 0.782 RESID 54 (H): N 120.570 120.570 116.660 3.910 RESID 54 (H): HA 4.838 4.838 4.237 0.601 RESID 54 (H): C 172.328 172.328 173.440 -1.112 RESID 54 (H): CA 54.734 54.734 57.600 -2.866 RESID 54 (H): CB 28.633 28.633 29.042 -0.409 RESID 54 (H): H 7.535 7.535 8.351 -0.816 RESID 55 (K): N 118.551 118.551 119.735 -1.184 RESID 55 (K): HA 4.407 4.407 4.317 0.090 RESID 55 (K): C 174.168 174.168 174.908 -0.740 RESID 55 (K): CA 53.348 53.348 55.073 -1.725 RESID 55 (K): CB 33.649 33.649 33.413 0.236 RESID 55 (K): H 8.705 8.705 7.332 1.373 RESID 56 (F): N 124.637 124.637 122.527 2.110 RESID 56 (F): HA 4.616 4.616 4.771 -0.155 RESID 56 (F): C 174.223 174.223 175.007 -0.784 RESID 56 (F): CA 56.190 56.190 57.032 -0.842 RESID 56 (F): CB 36.387 36.387 40.712 -4.325 RESID 56 (F): H 8.945 8.945 8.304 0.641 RESID 57 (H): N 127.585 127.585 118.968 8.617 RESID 57 (H): HA 4.794 4.794 4.883 -0.089 RESID 57 (H): C 172.694 172.694 174.361 -1.667 RESID 57 (H): CA 53.483 53.483 54.895 -1.411 RESID 57 (H): CB 30.798 30.798 32.218 -1.420 RESID 57 (H): H 7.867 7.867 8.225 -0.358 RESID 58 (S): N 117.490 117.490 120.037 -2.547 RESID 58 (S): HA 4.780 4.780 4.738 0.042 RESID 58 (S): C 176.131 176.131 174.186 1.945 RESID 58 (S): CA 57.243 57.243 59.136 -1.893 RESID 58 (S): CB 63.583 63.583 64.147 -0.564 RESID 58 (S): H 9.345 9.345 8.805 0.540 RESID 59 (S): N 120.126 120.126 121.465 -1.339 RESID 59 (S): HA 4.590 4.590 4.716 -0.126 RESID 59 (S): C 174.912 174.912 174.864 0.048 RESID 59 (S): CA 56.885 56.885 59.001 -2.116 RESID 59 (S): CB 63.075 63.075 64.008 -0.933 RESID 59 (S): H 9.370 9.370 9.029 0.341 RESID 60 (K): N 120.064 120.064 122.896 -2.832 RESID 60 (K): HA 4.555 4.555 4.754 -0.199 RESID 60 (K): C 173.472 173.472 174.568 -1.096 RESID 60 (K): CA 55.235 55.235 55.667 -0.432 RESID 60 (K): CB 33.127 33.127 34.306 -1.179 RESID 60 (K): H 7.555 7.555 7.710 -0.155 RESID 61 (I): N 121.990 121.990 125.176 -3.186 RESID 61 (I): HA 5.296 5.296 5.012 0.284 RESID 61 (I): C 175.756 175.756 175.447 0.309 RESID 61 (I): CA 60.014 60.014 60.075 -0.061 RESID 61 (I): CB 39.800 39.800 40.234 -0.434 RESID 61 (I): H 8.841 8.841 8.795 0.046 RESID 62 (K): N 124.817 124.817 123.579 1.238 RESID 62 (K): HA 5.598 5.598 5.072 0.526 RESID 62 (K): C 174.282 174.282 174.857 -0.575 RESID 62 (K): CA 53.515 53.515 54.251 -0.736 RESID 62 (K): CB 36.751 36.751 36.349 0.402 RESID 62 (K): H 9.530 9.530 8.695 0.835 RESID 63 (M): N 121.957 121.957 122.792 -0.835 RESID 63 (M): HA 5.587 5.587 5.082 0.505 RESID 63 (M): C 174.111 174.111 173.969 0.142 RESID 63 (M): CA 52.843 52.843 54.058 -1.215 RESID 63 (M): CB 37.451 37.451 35.907 1.544 RESID 63 (M): H 10.034 10.034 9.051 0.983 RESID 64 (Y): N 129.415 129.415 128.098 1.317 RESID 64 (Y): HA 3.674 3.674 4.357 -0.683 RESID 64 (Y): C 173.302 173.302 172.999 0.303 RESID 64 (Y): CA 57.562 57.562 56.812 0.750 RESID 64 (Y): CB 35.197 35.197 40.421 -5.224 RESID 64 (Y): H 8.714 8.714 9.129 -0.415 RESID 65 (D): N 131.284 131.284 127.483 3.801 RESID 65 (D): HA 4.521 4.521 4.809 -0.288 RESID 65 (D): C 176.009 176.009 175.158 0.851 RESID 65 (D): CA 52.015 52.015 52.819 -0.804 RESID 65 (D): CB 41.323 41.323 43.917 -2.594 RESID 65 (D): H 8.250 8.250 7.289 0.961 RESID 66 (E): N 125.474 125.474 121.400 4.074 RESID 66 (E): HA 3.740 3.740 3.973 -0.233 RESID 66 (E): C 177.495 177.495 176.372 1.123 RESID 66 (E): CA 57.272 57.272 58.123 -0.851 RESID 66 (E): CB 28.770 28.770 29.704 -0.934 RESID 66 (E): H 8.608 8.608 8.612 -0.004 RESID 67 (E): N 119.296 119.296 119.326 -0.030 RESID 67 (E): HA 4.121 4.121 4.116 0.005 RESID 67 (E): C 178.509 178.509 177.371 1.138 RESID 67 (E): CA 57.122 57.122 58.068 -0.946 RESID 67 (E): CB 28.452 28.452 29.364 -0.912 RESID 67 (E): H 8.264 8.264 8.271 -0.007 RESID 68 (L): N 117.038 117.038 114.369 2.669 RESID 68 (L): HA 4.174 4.174 4.585 -0.411 RESID 68 (L): C 176.938 176.938 177.377 -0.439 RESID 68 (L): CA 53.174 53.174 54.507 -1.333 RESID 68 (L): CB 41.976 41.976 42.638 -0.662 RESID 68 (L): H 7.775 7.775 7.491 0.284 RESID 69 (N): N 117.375 117.375 116.941 0.434 RESID 69 (N): HA 3.943 3.943 4.152 -0.209 RESID 69 (N): CA 53.100 53.100 54.581 -1.480 RESID 69 (N): CB 35.740 35.740 37.781 -2.041 RESID 69 (N): H 8.171 8.171 7.904 0.267 RESID 70 (K): N 113.681 113.681 117.254 -3.573 RESID 70 (K): HA 4.620 4.620 4.665 -0.045 RESID 70 (K): CA 53.634 53.634 54.663 -1.028 RESID 70 (K): CB 35.736 35.736 36.089 -0.353 RESID 70 (K): H 7.009 7.009 7.274 -0.265 RESID 71 (W): N 121.885 121.885 122.703 -0.818 RESID 71 (W): HA 5.139 5.139 4.883 0.256 RESID 71 (W): C 176.785 176.785 177.007 -0.222 RESID 71 (W): CA 55.751 55.751 58.601 -2.850 RESID 71 (W): CB 28.924 28.924 30.045 -1.121 RESID 71 (W): H 8.783 8.783 8.648 0.135 RESID 72 (V): N 118.730 118.730 122.395 -3.665 RESID 72 (V): HA 4.903 4.903 4.813 0.090 RESID 72 (V): C 175.439 175.439 174.649 0.790 RESID 72 (V): CA 57.816 57.816 59.470 -1.654 RESID 72 (V): CB 34.216 34.216 35.390 -1.174 RESID 72 (V): H 9.692 9.692 9.049 0.643 RESID 73 (D): N 123.194 123.194 121.903 1.291 RESID 73 (D): HA 4.749 4.749 4.696 0.053 RESID 73 (D): CA 55.429 55.429 53.808 1.621 RESID 73 (D): CB 39.838 39.838 41.875 -2.037 RESID 73 (D): H 8.848 8.848 8.307 0.541 RESID 74 (L): N 125.684 125.684 120.660 5.024 RESID 74 (L): HA 4.535 4.535 4.569 -0.034 RESID 74 (L): C 174.390 174.390 176.388 -1.998 RESID 74 (L): CA 53.685 53.685 55.152 -1.467 RESID 74 (L): CB 40.346 40.346 42.628 -2.282 RESID 74 (L): H 8.676 8.676 8.436 0.240 RESID 75 (I): N 125.355 125.355 123.620 1.735 RESID 75 (I): HA 4.511 4.511 4.485 0.026 RESID 75 (I): C 175.804 175.804 175.530 0.274 RESID 75 (I): CA 60.045 60.045 59.599 0.446 RESID 75 (I): CB 39.599 39.599 38.834 0.765 RESID 75 (I): H 9.536 9.536 8.433 1.103 RESID 76 (R): N 120.539 120.539 121.195 -0.656 RESID 76 (R): HA 4.757 4.757 4.612 0.145 RESID 76 (R): C 176.334 176.334 176.638 -0.304 RESID 76 (R): CA 54.003 54.003 55.580 -1.577 RESID 76 (R): CB 33.792 33.792 31.870 1.922 RESID 76 (R): H 8.727 8.727 8.530 0.197 RESID 77 (E): N 122.107 122.107 118.838 3.269 RESID 77 (E): HA 3.829 3.829 4.035 -0.206 RESID 77 (E): C 177.281 177.281 176.030 1.251 RESID 77 (E): CA 58.665 58.665 59.023 -0.357 RESID 77 (E): CB 27.456 27.456 28.750 -1.294 RESID 77 (E): H 9.306 9.306 9.096 0.210 RESID 78 (D): N 115.471 115.471 118.470 -2.999 RESID 78 (D): HA 4.787 4.787 4.874 -0.087 RESID 78 (D): C 176.922 176.922 176.655 0.267 RESID 78 (D): CA 53.900 53.900 54.236 -0.336 RESID 78 (D): CB 38.605 38.605 41.436 -2.831 RESID 78 (D): H 8.116 8.116 8.024 0.092 RESID 79 (Q): N 116.954 116.954 118.060 -1.106 RESID 79 (Q): HA 4.107 4.107 4.065 0.042 RESID 79 (Q): C 177.179 177.179 176.392 0.787 RESID 79 (Q): CA 56.684 56.684 57.706 -1.022 RESID 79 (Q): CB 32.030 32.030 27.787 4.243 RESID 79 (Q): H 7.589 7.589 8.220 -0.631 RESID 80 (L): N 114.931 114.931 112.390 2.541 RESID 80 (L): HA 4.279 4.279 4.636 -0.357 RESID 80 (L): C 176.537 176.537 176.604 -0.067 RESID 80 (L): CA 55.009 55.009 53.838 1.171 RESID 80 (L): CB 42.590 42.590 41.057 1.533 RESID 80 (L): H 7.525 7.525 7.492 0.033 RESID 81 (T): N 111.532 111.532 119.542 -8.010 RESID 81 (T): HA 4.798 4.798 3.953 0.845 RESID 81 (T): C 173.632 173.632 174.171 -0.539 RESID 81 (T): CA 58.893 58.893 65.257 -6.364 RESID 81 (T): CB 71.124 71.124 69.010 2.115 RESID 81 (T): H 7.243 7.243 7.406 -0.163 RESID 82 (D): N 121.672 121.672 126.032 -4.360 RESID 82 (D): HA 3.659 3.659 3.717 -0.058 RESID 82 (D): C 177.139 177.139 175.815 1.324 RESID 82 (D): CA 55.090 55.090 55.395 -0.305 RESID 82 (D): CB 40.164 40.164 40.012 0.152 RESID 82 (D): H 8.434 8.434 8.599 -0.165 RESID 83 (Y): N 125.759 125.759 112.234 13.525 RESID 83 (Y): HA 3.536 3.536 4.179 -0.643 RESID 83 (Y): C 175.764 175.764 175.708 0.056 RESID 83 (Y): CA 59.897 59.897 59.802 0.095 RESID 83 (Y): CB 37.491 37.491 36.737 0.754 RESID 83 (Y): H 9.623 9.623 7.944 1.679 RESID 84 (C): N 116.406 116.406 119.186 -2.780 RESID 84 (C): HA 4.572 4.572 4.008 0.564 RESID 84 (C): C 170.458 170.458 173.586 -3.128 RESID 84 (C): CA 56.588 56.588 60.258 -3.671 RESID 84 (C): CB 27.649 27.649 27.620 0.029 RESID 84 (C): H 8.086 8.086 7.939 0.147 RESID 85 (Q): N 119.803 119.803 122.537 -2.734 RESID 85 (Q): HA 4.958 4.958 4.637 0.321 RESID 85 (Q): CA 53.660 53.660 54.913 -1.252 RESID 85 (Q): CB 28.920 28.920 30.285 -1.365 RESID 85 (Q): H 9.336 9.336 8.232 1.104 RESID 86 (L): N 126.206 126.206 125.809 0.397 RESID 86 (L): HA 6.136 6.136 4.823 1.313 RESID 86 (L): CA 51.761 51.761 54.153 -2.392 RESID 86 (L): CB 43.592 43.592 44.416 -0.825 RESID 86 (L): H 9.550 9.550 8.245 1.305 RESID 87 (Y): N 124.878 124.878 124.263 0.615 RESID 87 (Y): HA 5.193 5.193 4.897 0.296 RESID 87 (Y): C 173.274 173.274 173.338 -0.064 RESID 87 (Y): CA 56.408 56.408 56.989 -0.581 RESID 87 (Y): CB 41.175 41.175 42.499 -1.324 RESID 87 (Y): H 9.704 9.704 8.429 1.275 RESID 88 (V): N 128.251 128.251 124.410 3.841 RESID 88 (V): HA 4.738 4.738 4.495 0.243 RESID 88 (V): C 173.695 173.695 174.485 -0.790 RESID 88 (V): CA 60.442 60.442 61.078 -0.636 RESID 88 (V): CB 31.882 31.882 34.050 -2.168 RESID 88 (V): H 8.197 8.197 7.931 0.266 RESID 89 (F): N 125.336 125.336 126.501 -1.165 RESID 89 (F): HA 4.568 4.568 4.807 -0.239 RESID 89 (F): C 175.594 175.594 174.384 1.210 RESID 89 (F): CA 57.083 57.083 57.232 -0.149 RESID 89 (F): CB 40.211 40.211 40.746 -0.535 RESID 89 (F): H 8.857 8.857 9.091 -0.234 RESID 90 (Q): N 118.285 118.285 120.881 -2.596 RESID 90 (Q): HA 5.341 5.341 4.951 0.390 RESID 90 (Q): CA 53.230 53.230 52.785 0.445 RESID 90 (Q): CB 31.523 31.523 31.844 -0.321 RESID 90 (Q): H 8.521 8.521 8.328 0.193 RESID 91 (P): HA 4.140 4.140 4.241 -0.101 RESID 91 (P): CA 63.355 63.355 63.198 0.157 RESID 91 (P): CB 30.623 30.623 30.588 0.035 RESID 92 (P): C 175.790 175.790 176.842 -1.052 RESID 92 (P): CA 62.085 62.085 61.911 0.174 RESID 93 (N): N 129.941 129.941 119.057 10.884 RESID 93 (N): HA 4.086 4.086 4.811 -0.726 RESID 93 (N): CA 52.760 52.760 54.420 -1.660 RESID 93 (N): H 7.895 7.895 8.367 -0.472 RESID 94 (E): N 116.822 116.822 119.888 -3.066 RESID 94 (E): HA 4.768 4.768 3.883 0.885 RESID 94 (E): C 176.472 176.472 176.100 0.372 RESID 94 (E): CA 56.442 56.442 55.099 1.343 RESID 94 (E): H 8.154 8.154 8.372 -0.218 RESID 95 (W): N 117.276 117.276 124.193 -6.917 RESID 95 (W): HA 4.710 4.710 4.620 0.090 RESID 95 (W): C 178.553 178.553 176.181 2.372 RESID 95 (W): CA 57.790 57.790 57.197 0.593 RESID 95 (W): CB 29.392 29.392 28.531 0.861 RESID 95 (W): H 7.443 7.443 7.407 0.036 RESID 96 (H): N 119.616 119.616 117.421 2.195 RESID 96 (H): HA 4.963 4.963 4.493 0.470 RESID 96 (H): C 175.287 175.287 175.740 -0.453 RESID 96 (H): CA 53.688 53.688 57.036 -3.348 RESID 96 (H): CB 31.404 31.404 29.243 2.161 RESID 96 (H): H 8.578 8.578 7.376 1.202 RESID 97 (K): N 124.949 124.949 121.794 3.155 RESID 97 (K): HA 4.530 4.530 4.285 0.245 RESID 97 (K): C 175.296 175.296 176.297 -1.001 RESID 97 (K): CA 54.256 54.256 56.221 -1.965 RESID 97 (K): CB 33.260 33.260 32.650 0.610 RESID 97 (K): H 8.663 8.663 8.058 0.605 RESID 98 (E): N 122.717 122.717 123.126 -0.409 RESID 98 (E): HA 4.773 4.773 4.377 0.396 RESID 98 (E): C 176.262 176.262 176.388 -0.126 RESID 98 (E): CA 55.303 55.303 56.888 -1.585 RESID 98 (E): CB 29.037 29.037 30.382 -1.345 RESID 98 (E): H 8.612 8.612 8.502 0.110 RESID 99 (S): N 120.989 120.989 116.724 4.265 RESID 99 (S): HA 4.826 4.826 4.618 0.208 RESID 99 (S): CA 56.283 56.283 57.746 -1.463 RESID 99 (S): CB 66.005 66.005 64.068 1.937 RESID 99 (S): H 8.238 8.238 8.319 -0.081 RESID 100 (Q): N 123.467 123.467 121.485 1.982 RESID 100 (Q): HA 4.781 4.781 4.377 0.404 RESID 100 (Q): C 175.603 175.603 174.986 0.617 RESID 100 (Q): CA 54.576 54.576 56.586 -2.010 RESID 100 (Q): H 8.239 8.239 8.466 -0.227 RESID 101 (K): N 119.556 119.556 122.623 -3.067 RESID 101 (K): HA 4.780 4.780 4.535 0.245 RESID 101 (K): C 176.011 176.011 175.892 0.119 RESID 101 (K): CA 56.113 56.113 55.798 0.315 RESID 101 (K): CB 33.508 33.508 31.170 2.338 RESID 101 (K): H 7.339 7.339 8.595 -1.256 RESID 102 (E): N 120.280 120.280 119.306 0.974 RESID 102 (E): HA 4.044 4.044 3.969 0.075 RESID 102 (E): C 176.058 176.058 174.544 1.514 RESID 102 (E): CA 55.167 55.167 57.020 -1.853 RESID 102 (E): CB 28.974 28.974 29.625 -0.651 RESID 102 (E): H 8.506 8.506 8.209 0.297 RESID 103 (I): N 124.001 124.001 117.484 6.517 RESID 103 (I): HA 3.927 3.927 4.597 -0.670 RESID 103 (I): C 174.491 174.491 174.249 0.242 RESID 103 (I): CA 58.695 58.695 57.878 0.817 RESID 103 (I): CB 37.060 37.060 37.584 -0.524 RESID 103 (I): H 8.547 8.547 8.400 0.147 RESID 105 (P): HA 4.368 4.368 4.355 0.013 RESID 105 (P): C 176.720 176.720 176.106 0.614 RESID 105 (P): CA 61.702 61.702 62.180 -0.478 RESID 105 (P): CB 30.859 30.859 32.230 -1.371 RESID 106 (A): N 125.340 125.340 127.798 -2.458 RESID 106 (A): HA 4.047 4.047 4.550 -0.503 RESID 106 (A): C 177.824 177.824 176.924 0.900 RESID 106 (A): CA 51.771 51.771 51.529 0.242 RESID 106 (A): CB 17.804 17.804 20.239 -2.435 RESID 106 (A): H 8.529 8.529 8.141 0.388 RESID 107 (M): N 119.863 119.863 121.425 -1.562 RESID 107 (M): HA 4.975 4.975 4.539 0.436 RESID 107 (M): C 175.822 175.822 175.661 0.161 RESID 107 (M): CA 52.194 52.194 54.368 -2.174 RESID 107 (M): CB 35.703 35.703 33.893 1.810 RESID 107 (M): H 8.513 8.513 8.124 0.389 RESID 108 (K): N 123.688 123.688 122.140 1.548 RESID 108 (K): HA 4.658 4.658 4.594 0.064 RESID 108 (K): C 174.241 174.241 175.178 -0.937 RESID 108 (K): CA 54.057 54.057 54.083 -0.026 RESID 108 (K): CB 30.358 30.358 32.216 -1.858 RESID 108 (K): H 8.741 8.741 8.265 0.476 N HA C CA CB H RESID 3 (F): 3.511 -0.269 -0.679 -1.207 -0.897 0.872 RESID 4 (L): 8.713 0.909 1.535 -0.277 -0.582 -0.095 RESID 5 (V): 1.573 -0.674 -1.216 0.125 -0.000 0.011 RESID 6 (Q): -0.211 0.061 0.241 -0.495 -1.069 0.655 RESID 7 (V): 2.673 -0.160 -1.355 -0.873 -1.397 1.479 RESID 8 (A): 1.367 0.917 0.147 -2.417 -0.761 0.221 RESID 9 (A): -4.207 -1.154 0.904 -0.393 -2.122 0.137 RESID 10 (D): -0.125 -0.509 ----- 0.550 -0.024 0.180 RESID 11 (I): 0.122 -1.128 ----- 6.808 -4.050 0.970 RESID 12 (F): ----- ----- ----- -1.864 1.940 ----- RESID 13 (N): 12.829 ----- 0.485 0.700 -2.023 1.026 RESID 14 (N): -1.276 0.047 -0.491 -1.331 -1.352 0.268 RESID 15 (K): 0.751 -0.218 -0.545 -0.978 -2.339 -0.073 RESID 16 (V): 2.776 -0.215 -1.200 -1.674 -0.600 0.669 RESID 17 (N): -3.352 0.392 0.469 -2.695 -0.950 -0.530 RESID 18 (F): 2.339 1.361 0.633 -4.532 -2.839 0.955 RESID 19 (E): -1.426 -0.002 -0.224 -1.514 -0.608 -0.128 RESID 20 (L): 0.022 -0.288 -0.319 -1.847 -3.579 0.520 RESID 21 (S): -5.876 0.507 -0.237 -2.146 -0.924 -0.615 RESID 22 (F): 0.349 0.020 -1.848 0.092 1.743 0.002 RESID 26 (P): ----- ----- -0.957 -1.215 0.230 ----- RESID 27 (S): -5.691 -0.066 1.401 -1.859 -1.360 0.454 RESID 28 (I): -1.058 -0.600 ----- 1.143 -3.151 0.777 RESID 29 (S): -9.117 0.178 0.219 -4.672 0.720 -1.136 RESID 30 (E): 4.583 -0.124 0.617 -0.831 -0.352 -0.695 RESID 31 (L): 1.775 -0.218 -0.567 -1.150 -0.518 0.638 RESID 32 (T): 3.209 -0.379 -0.994 1.145 -0.199 0.852 RESID 33 (R): -1.498 0.256 1.343 -0.805 0.017 0.434 RESID 34 (S): 0.753 0.081 ----- 0.242 -0.671 0.265 RESID 35 (A): 0.396 -0.341 -1.133 -0.609 -2.306 0.675 RESID 36 (E): -0.704 0.865 1.713 0.978 ----- 1.306 RESID 37 (T): 3.018 0.079 -0.316 0.178 -0.161 0.944 RESID 38 (A): -0.417 0.270 0.743 -0.747 -1.617 0.333 RESID 39 (F): -1.195 0.213 1.334 1.458 0.925 1.066 RESID 40 (S): 2.748 0.998 0.381 1.713 -0.212 0.786 RESID 41 (N): 3.681 0.109 0.269 -0.790 -2.259 0.458 RESID 42 (E): 3.657 0.358 ----- -0.969 -1.721 0.540 RESID 43 (I): 0.490 0.449 -0.506 2.219 0.181 0.541 RESID 44 (S): -3.436 0.009 0.487 -0.289 -2.264 -0.447 RESID 45 (L): -1.658 0.083 2.737 -0.583 -0.920 -0.051 RESID 46 (R): -0.062 0.206 1.623 -2.473 2.170 0.278 RESID 47 (R): -2.404 -0.817 -0.879 0.857 -1.913 -0.646 RESID 48 (P): ----- ----- 0.108 -1.551 -1.064 ----- RESID 49 (D): -0.380 -0.087 0.143 1.463 -1.684 0.120 RESID 50 (N): -3.438 0.027 0.183 -2.093 -2.345 -0.591 RESID 51 (V): 3.024 -0.307 -1.512 -1.538 0.797 -0.009 RESID 52 (P): ----- -0.860 0.897 -3.342 -3.147 ----- RESID 53 (S): 1.750 0.238 0.770 1.320 -3.078 0.782 RESID 54 (H): 3.910 0.601 -1.112 -2.866 -0.409 -0.816 RESID 55 (K): -1.184 0.090 -0.740 -1.725 0.236 1.373 RESID 56 (F): 2.110 -0.155 -0.784 -0.842 -4.325 0.641 RESID 57 (H): 8.617 -0.089 -1.667 -1.411 -1.420 -0.358 RESID 58 (S): -2.547 0.042 1.945 -1.893 -0.564 0.540 RESID 59 (S): -1.339 -0.126 0.048 -2.116 -0.933 0.341 RESID 60 (K): -2.832 -0.199 -1.096 -0.432 -1.179 -0.155 RESID 61 (I): -3.186 0.284 0.309 -0.061 -0.434 0.046 RESID 62 (K): 1.238 0.526 -0.575 -0.736 0.402 0.835 RESID 63 (M): -0.835 0.505 0.142 -1.215 1.544 0.983 RESID 64 (Y): 1.317 -0.683 0.303 0.750 -5.224 -0.415 RESID 65 (D): 3.801 -0.288 0.851 -0.804 -2.594 0.961 RESID 66 (E): 4.074 -0.233 1.123 -0.851 -0.934 -0.004 RESID 67 (E): -0.030 0.005 1.138 -0.946 -0.912 -0.007 RESID 68 (L): 2.669 -0.411 -0.439 -1.333 -0.662 0.284 RESID 69 (N): 0.434 -0.209 ----- -1.480 -2.041 0.267 RESID 70 (K): -3.573 -0.045 ----- -1.028 -0.353 -0.265 RESID 71 (W): -0.818 0.256 -0.222 -2.850 -1.121 0.135 RESID 72 (V): -3.665 0.090 0.790 -1.654 -1.174 0.643 RESID 73 (D): 1.291 0.053 ----- 1.621 -2.037 0.541 RESID 74 (L): 5.024 -0.034 -1.998 -1.467 -2.282 0.240 RESID 75 (I): 1.735 0.026 0.274 0.446 0.765 1.103 RESID 76 (R): -0.656 0.145 -0.304 -1.577 1.922 0.197 RESID 77 (E): 3.269 -0.206 1.251 -0.357 -1.294 0.210 RESID 78 (D): -2.999 -0.087 0.267 -0.336 -2.831 0.092 RESID 79 (Q): -1.106 0.042 0.787 -1.022 4.243 -0.631 RESID 80 (L): 2.541 -0.357 -0.067 1.171 1.533 0.033 RESID 81 (T): -8.010 0.845 -0.539 -6.364 2.115 -0.163 RESID 82 (D): -4.360 -0.058 1.324 -0.305 0.152 -0.165 RESID 83 (Y): 13.525 -0.643 0.056 0.095 0.754 1.679 RESID 84 (C): -2.780 0.564 -3.128 -3.671 0.029 0.147 RESID 85 (Q): -2.734 0.321 ----- -1.252 -1.365 1.104 RESID 86 (L): 0.397 1.313 ----- -2.392 -0.825 1.305 RESID 87 (Y): 0.615 0.296 -0.064 -0.581 -1.324 1.275 RESID 88 (V): 3.841 0.243 -0.790 -0.636 -2.168 0.266 RESID 89 (F): -1.165 -0.239 1.210 -0.149 -0.535 -0.234 RESID 90 (Q): -2.596 0.390 ----- 0.445 -0.321 0.193 RESID 91 (P): ----- -0.101 ----- 0.157 0.035 ----- RESID 92 (P): ----- ----- -1.052 0.174 ----- ----- RESID 93 (N): 10.884 -0.726 ----- -1.660 ----- -0.472 RESID 94 (E): -3.066 0.885 0.372 1.343 ----- -0.218 RESID 95 (W): -6.917 0.090 2.372 0.593 0.861 0.036 RESID 96 (H): 2.195 0.470 -0.453 -3.348 2.161 1.202 RESID 97 (K): 3.155 0.245 -1.001 -1.965 0.610 0.605 RESID 98 (E): -0.409 0.396 -0.126 -1.585 -1.345 0.110 RESID 99 (S): 4.265 0.208 ----- -1.463 1.937 -0.081 RESID 100 (Q): 1.982 0.404 0.617 -2.010 ----- -0.227 RESID 101 (K): -3.067 0.245 0.119 0.315 2.338 -1.256 RESID 102 (E): 0.974 0.075 1.514 -1.853 -0.651 0.297 RESID 103 (I): 6.517 -0.670 0.242 0.817 -0.524 0.147 RESID 105 (P): ----- 0.013 0.614 -0.478 -1.371 ----- RESID 106 (A): -2.458 -0.503 0.900 0.242 -2.435 0.388 RESID 107 (M): -1.562 0.436 0.161 -2.174 1.810 0.389 RESID 108 (K): 1.548 0.064 -0.937 -0.026 -1.858 0.476 DATA CS_STAT_INFO N RMS: 3.846 ppm Count: 96 Average Difference: -0.486 +/- 3.835 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 98 Average Difference: -0.044 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 88 Average Difference: -0.060 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.798 ppm Count: 103 Average Difference: 0.791 +/- 1.623 ppm DATA CS_STAT_INFO CB RMS: 1.755 ppm Count: 98 Average Difference: 0.748 +/- 1.595 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 96 Average Difference: -0.293 +/- 0.581 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 123.570 0.278 RESID 2 (A): HA 4.407 4.407 4.493 -0.086 RESID 2 (A): C 175.678 175.678 176.175 -0.497 RESID 2 (A): CA 51.309 51.309 51.145 0.164 RESID 2 (A): CB 19.171 19.171 20.431 -1.260 RESID 2 (A): H 7.914 7.914 8.141 -0.227 RESID 3 (F): N 124.636 124.636 121.151 3.485 RESID 3 (F): HA 4.605 4.605 4.881 -0.276 RESID 3 (F): C 173.742 173.742 174.411 -0.669 RESID 3 (F): CA 56.250 56.250 57.401 -1.151 RESID 3 (F): CB 39.930 39.930 40.814 -0.884 RESID 3 (F): H 9.060 9.060 8.191 0.869 RESID 4 (L): N 130.373 130.373 122.223 8.150 RESID 4 (L): HA 5.622 5.622 4.685 0.937 RESID 4 (L): C 176.580 176.580 175.042 1.538 RESID 4 (L): CA 52.724 52.724 52.984 -0.260 RESID 4 (L): CB 44.199 44.199 44.520 -0.321 RESID 4 (L): H 8.466 8.466 8.647 -0.181 RESID 5 (V): N 114.967 114.967 117.574 -2.607 RESID 5 (V): HA 4.508 4.508 4.842 -0.334 RESID 5 (V): C 173.306 173.306 174.048 -0.742 RESID 5 (V): CA 59.186 59.186 59.475 -0.289 RESID 5 (V): CB 35.148 35.148 35.767 -0.620 RESID 5 (V): H 8.750 8.750 8.530 0.220 RESID 6 (Q): N 122.337 122.337 122.931 -0.594 RESID 6 (Q): HA 5.235 5.235 4.876 0.359 RESID 6 (Q): C 175.328 175.328 174.887 0.441 RESID 6 (Q): CA 53.721 53.721 54.205 -0.484 RESID 6 (Q): CB 31.301 31.301 32.233 -0.932 RESID 6 (Q): H 8.596 8.596 7.941 0.655 RESID 7 (V): N 119.805 119.805 116.750 3.055 RESID 7 (V): HA 4.719 4.719 4.817 -0.098 RESID 7 (V): C 172.224 172.224 173.640 -1.416 RESID 7 (V): CA 59.154 59.154 59.826 -0.672 RESID 7 (V): CB 33.347 33.347 34.742 -1.395 RESID 7 (V): H 9.634 9.634 8.111 1.523 RESID 8 (A): N 127.863 127.863 126.440 1.423 RESID 8 (A): HA 6.069 6.069 4.948 1.121 RESID 8 (A): C 174.920 174.920 174.744 0.176 RESID 8 (A): CA 48.242 48.242 50.625 -2.383 RESID 8 (A): CB 22.037 22.037 22.521 -0.484 RESID 8 (A): H 8.323 8.323 7.997 0.326 RESID 9 (A): N 115.648 115.648 120.053 -4.405 RESID 9 (A): HA 3.724 3.724 4.870 -1.146 RESID 9 (A): C 175.484 175.484 174.644 0.840 RESID 9 (A): CA 50.127 50.127 50.610 -0.483 RESID 9 (A): CB 20.418 20.418 22.360 -1.942 RESID 9 (A): H 7.931 7.931 7.824 0.107 RESID 10 (D): N 119.695 119.695 117.619 2.076 RESID 10 (D): HA 4.781 4.781 5.263 -0.482 RESID 10 (D): CA 53.559 53.559 52.352 1.207 RESID 10 (D): CB 42.983 42.983 42.854 0.129 RESID 10 (D): H 7.800 7.800 7.599 0.201 RESID 11 (I): N 119.990 119.990 120.601 -0.611 RESID 11 (I): HA 3.791 3.791 4.727 -0.936 RESID 11 (I): CA 65.694 65.694 58.801 6.893 RESID 11 (I): CB 36.145 36.145 42.631 -6.486 RESID 11 (I): H 8.601 8.601 8.016 0.585 RESID 12 (F): CA 60.254 60.254 59.929 0.325 RESID 12 (F): CB 40.503 40.503 37.842 2.661 RESID 13 (N): N 126.142 126.142 119.422 6.720 RESID 13 (N): C 173.971 173.971 174.036 -0.065 RESID 13 (N): CA 53.742 53.742 54.739 -0.997 RESID 13 (N): CB 37.740 37.740 37.199 0.541 RESID 13 (N): H 9.637 9.637 8.471 1.166 RESID 14 (N): N 117.599 117.599 118.050 -0.451 RESID 14 (N): HA 5.086 5.086 4.912 0.174 RESID 14 (N): C 172.907 172.907 173.573 -0.666 RESID 14 (N): CA 51.447 51.447 52.913 -1.466 RESID 14 (N): CB 41.145 41.145 41.966 -0.821 RESID 14 (N): H 8.261 8.261 7.722 0.539 RESID 15 (K): N 123.014 123.014 122.771 0.243 RESID 15 (K): HA 4.814 4.814 4.930 -0.116 RESID 15 (K): C 175.216 175.216 175.710 -0.494 RESID 15 (K): CA 54.230 54.230 55.278 -1.048 RESID 15 (K): CB 31.751 31.751 33.896 -2.145 RESID 15 (K): H 8.350 8.350 8.454 -0.104 RESID 16 (V): N 123.989 123.989 121.626 2.363 RESID 16 (V): HA 4.156 4.156 4.440 -0.284 RESID 16 (V): C 173.177 173.177 174.431 -1.254 RESID 16 (V): CA 59.373 59.373 61.055 -1.682 RESID 16 (V): CB 33.186 33.186 33.845 -0.659 RESID 16 (V): H 8.642 8.642 8.183 0.459 RESID 17 (N): N 119.870 119.870 123.267 -3.397 RESID 17 (N): HA 5.476 5.476 5.141 0.335 RESID 17 (N): C 174.527 174.527 173.763 0.764 RESID 17 (N): CA 50.363 50.363 53.394 -3.031 RESID 17 (N): CB 40.665 40.665 41.972 -1.307 RESID 17 (N): H 7.617 7.617 8.812 -1.195 RESID 18 (F): N 126.021 126.021 122.087 3.934 RESID 18 (F): HA 6.173 6.173 5.128 1.045 RESID 18 (F): C 174.816 174.816 174.366 0.450 RESID 18 (F): CA 52.231 52.231 56.119 -3.888 RESID 18 (F): CB 41.159 41.159 44.106 -2.947 RESID 18 (F): H 9.547 9.547 8.660 0.887 RESID 19 (E): N 121.898 121.898 123.032 -1.134 RESID 19 (E): HA 4.649 4.649 4.521 0.128 RESID 19 (E): C 174.617 174.617 174.955 -0.338 RESID 19 (E): CA 53.842 53.842 55.552 -1.710 RESID 19 (E): CB 30.919 30.919 31.208 -0.289 RESID 19 (E): H 8.404 8.404 8.681 -0.277 RESID 20 (L): N 126.961 126.961 126.070 0.891 RESID 20 (L): HA 4.573 4.573 4.867 -0.294 RESID 20 (L): C 174.463 174.463 174.560 -0.097 RESID 20 (L): CA 52.261 52.261 54.033 -1.772 RESID 20 (L): CB 42.543 42.543 45.940 -3.397 RESID 20 (L): H 9.108 9.108 8.278 0.830 RESID 21 (S): N 113.881 113.881 119.983 -6.102 RESID 21 (S): HA 5.229 5.229 4.739 0.490 RESID 21 (S): C 173.461 173.461 173.708 -0.247 RESID 21 (S): CA 55.146 55.146 57.175 -2.029 RESID 21 (S): CB 64.085 64.085 65.682 -1.597 RESID 21 (S): H 7.709 7.709 8.204 -0.495 RESID 22 (F): N 123.976 123.976 123.668 0.308 RESID 22 (F): HA 4.996 4.996 5.047 -0.051 RESID 22 (F): C 173.453 173.453 175.007 -1.554 RESID 22 (F): CA 54.169 54.169 54.158 0.011 RESID 22 (F): CB 40.912 40.912 38.852 2.060 RESID 22 (F): H 9.126 9.126 9.196 -0.070 RESID 26 (P): C 174.963 174.963 175.914 -0.951 RESID 26 (P): CA 61.148 61.148 62.464 -1.316 RESID 26 (P): CB 30.808 30.808 31.522 -0.714 RESID 27 (S): N 110.428 110.428 118.215 -7.787 RESID 27 (S): HA 4.506 4.506 4.605 -0.099 RESID 27 (S): C 175.918 175.918 175.165 0.753 RESID 27 (S): CA 55.568 55.568 56.604 -1.036 RESID 27 (S): CB 63.920 63.920 65.871 -1.951 RESID 27 (S): H 7.741 7.741 7.718 0.023 RESID 28 (I): N 121.549 121.549 123.302 -1.753 RESID 28 (I): HA 3.586 3.586 4.195 -0.609 RESID 28 (I): CA 63.659 63.659 62.818 0.841 RESID 28 (I): CB 34.788 34.788 37.538 -2.750 RESID 28 (I): H 9.182 9.182 8.714 0.468 RESID 29 (S): N 107.809 107.809 116.766 -8.957 RESID 29 (S): HA 4.436 4.436 4.228 0.208 RESID 29 (S): C 176.793 176.793 176.723 0.070 RESID 29 (S): CA 56.264 56.264 61.196 -4.932 RESID 29 (S): CB 63.105 63.105 62.203 0.902 RESID 29 (S): H 7.445 7.445 8.568 -1.123 RESID 30 (E): N 124.633 124.633 120.250 4.383 RESID 30 (E): HA 4.080 4.080 4.121 -0.041 RESID 30 (E): C 179.372 179.372 178.637 0.735 RESID 30 (E): CA 57.998 57.998 58.746 -0.748 RESID 30 (E): CB 28.931 28.931 29.403 -0.472 RESID 30 (E): H 7.890 7.890 7.666 0.224 RESID 31 (L): N 122.222 122.222 119.891 2.331 RESID 31 (L): HA 4.057 4.057 4.267 -0.210 RESID 31 (L): C 177.844 177.844 178.388 -0.544 RESID 31 (L): CA 57.285 57.285 58.380 -1.095 RESID 31 (L): CB 41.171 41.171 41.729 -0.558 RESID 31 (L): H 8.490 8.490 7.814 0.676 RESID 32 (T): N 115.628 115.628 112.963 2.665 RESID 32 (T): HA 3.620 3.620 4.051 -0.431 RESID 32 (T): C 175.673 175.673 176.708 -1.035 RESID 32 (T): CA 67.118 67.118 65.755 1.363 RESID 32 (T): CB 67.904 67.904 68.439 -0.535 RESID 32 (T): H 8.519 8.519 7.712 0.807 RESID 33 (R): N 121.040 121.040 121.119 -0.079 RESID 33 (R): HA 4.278 4.278 4.065 0.213 RESID 33 (R): C 179.408 179.408 178.765 0.643 RESID 33 (R): CA 58.612 58.612 58.138 0.474 RESID 33 (R): CB 29.372 29.372 28.484 0.888 RESID 33 (R): H 8.052 8.052 7.577 0.475 RESID 34 (S): N 115.412 115.412 116.700 -1.288 RESID 34 (S): HA 4.255 4.255 4.206 0.049 RESID 34 (S): CA 61.152 61.152 61.667 -0.515 RESID 34 (S): CB 62.359 62.359 63.182 -0.823 RESID 34 (S): H 8.112 8.112 7.578 0.534 RESID 35 (A): N 124.071 124.071 123.683 0.388 RESID 35 (A): HA 3.687 3.687 3.904 -0.217 RESID 35 (A): C 177.713 177.713 178.627 -0.914 RESID 35 (A): CA 54.325 54.325 54.912 -0.587 RESID 35 (A): CB 16.006 16.006 18.318 -2.312 RESID 35 (A): H 8.728 8.728 8.024 0.704 RESID 36 (E): N 116.036 116.036 116.420 -0.384 RESID 36 (E): HA 3.855 3.855 3.092 0.763 RESID 36 (E): C 180.382 180.382 178.589 1.793 RESID 36 (E): CA 59.651 59.651 58.753 0.898 RESID 36 (E): H 8.981 8.981 7.677 1.304 RESID 37 (T): N 118.853 118.853 112.298 6.555 RESID 37 (T): HA 3.943 3.943 3.940 0.003 RESID 37 (T): C 175.199 175.199 175.748 -0.549 RESID 37 (T): CA 66.141 66.141 64.947 1.194 RESID 37 (T): CB 67.965 67.965 67.842 0.123 RESID 37 (T): H 8.317 8.317 7.327 0.990 RESID 38 (A): N 123.902 123.902 125.246 -1.344 RESID 38 (A): HA 3.959 3.959 3.660 0.299 RESID 38 (A): C 180.402 180.402 179.463 0.939 RESID 38 (A): CA 54.058 54.058 54.401 -0.343 RESID 38 (A): CB 16.346 16.346 17.671 -1.325 RESID 38 (A): H 7.567 7.567 7.088 0.479 RESID 39 (F): N 114.925 114.925 115.310 -0.385 RESID 39 (F): HA 4.416 4.416 4.285 0.131 RESID 39 (F): C 179.142 179.142 178.106 1.036 RESID 39 (F): CA 59.045 59.045 57.855 1.190 RESID 39 (F): CB 38.009 38.009 37.331 0.678 RESID 39 (F): H 8.508 8.508 7.159 1.349 RESID 40 (S): N 118.703 118.703 115.139 3.564 RESID 40 (S): HA 4.388 4.388 4.144 0.244 RESID 40 (S): C 176.669 176.669 176.547 0.122 RESID 40 (S): CA 62.659 62.659 62.166 0.493 RESID 40 (S): CB 61.809 61.809 62.889 -1.080 RESID 40 (S): H 8.736 8.736 7.836 0.900 RESID 41 (N): N 124.178 124.178 120.323 3.855 RESID 41 (N): HA 4.511 4.511 4.543 -0.032 RESID 41 (N): C 177.569 177.569 177.398 0.171 RESID 41 (N): CA 54.704 54.704 56.309 -1.605 RESID 41 (N): CB 35.564 35.564 38.540 -2.976 RESID 41 (N): H 8.303 8.303 8.512 -0.209 RESID 42 (E): N 124.062 124.062 120.752 3.310 RESID 42 (E): HA 4.500 4.500 4.196 0.304 RESID 42 (E): CA 58.133 58.133 59.056 -0.923 RESID 42 (E): CB 28.179 28.179 29.803 -1.624 RESID 42 (E): H 8.026 8.026 7.636 0.390 RESID 43 (I): N 119.669 119.669 119.680 -0.011 RESID 43 (I): HA 4.314 4.314 3.776 0.538 RESID 43 (I): C 177.564 177.564 178.013 -0.449 RESID 43 (I): CA 65.865 65.865 64.200 1.665 RESID 43 (I): CB 37.377 37.377 37.098 0.279 RESID 43 (I): H 8.592 8.592 8.201 0.391 RESID 44 (S): N 112.036 112.036 115.890 -3.854 RESID 44 (S): HA 4.144 4.144 4.146 -0.002 RESID 44 (S): C 176.824 176.824 176.392 0.432 RESID 44 (S): CA 60.378 60.378 61.433 -1.055 RESID 44 (S): CB 60.909 60.909 63.053 -2.144 RESID 44 (S): H 7.747 7.747 8.244 -0.497 RESID 45 (L): N 119.868 119.868 121.487 -1.619 RESID 45 (L): HA 4.217 4.217 4.241 -0.024 RESID 45 (L): C 179.322 179.322 178.985 0.337 RESID 45 (L): CA 56.083 56.083 57.082 -0.999 RESID 45 (L): CB 41.754 41.754 42.107 -0.353 RESID 45 (L): H 7.751 7.751 7.636 0.115 RESID 46 (R): N 115.109 115.109 119.604 -4.495 RESID 46 (R): HA 4.428 4.428 4.335 0.093 RESID 46 (R): C 176.822 176.822 176.586 0.236 RESID 46 (R): CA 53.391 53.391 57.266 -3.875 RESID 46 (R): CB 30.594 30.594 30.557 0.037 RESID 46 (R): H 7.953 7.953 7.556 0.397 RESID 47 (R): N 122.194 122.194 119.874 2.320 RESID 47 (R): HA 3.902 3.902 4.675 -0.772 RESID 47 (R): C 173.997 173.997 175.133 -1.136 RESID 47 (R): CA 53.940 53.940 54.153 -0.213 RESID 47 (R): CB 29.566 29.566 30.507 -0.941 RESID 47 (R): H 7.843 7.843 8.010 -0.167 RESID 48 (P): C 176.662 176.662 176.685 -0.023 RESID 48 (P): CA 60.928 60.928 63.414 -2.486 RESID 48 (P): CB 30.997 30.997 32.447 -1.450 RESID 49 (D): N 118.162 118.162 118.304 -0.142 RESID 49 (D): HA 4.230 4.230 4.726 -0.496 RESID 49 (D): C 176.693 176.693 175.616 1.077 RESID 49 (D): CA 55.636 55.636 53.775 1.861 RESID 49 (D): CB 39.963 39.963 42.130 -2.167 RESID 49 (D): H 8.392 8.392 7.717 0.675 RESID 50 (N): N 112.476 112.476 117.289 -4.813 RESID 50 (N): HA 4.541 4.541 4.555 -0.014 RESID 50 (N): C 174.429 174.429 173.572 0.857 RESID 50 (N): CA 51.990 51.990 54.251 -2.261 RESID 50 (N): CB 36.092 36.092 38.795 -2.703 RESID 50 (N): H 8.063 8.063 8.580 -0.517 RESID 51 (V): N 124.117 124.117 118.113 6.004 RESID 51 (V): HA 4.221 4.221 4.597 -0.376 RESID 51 (V): C 172.818 172.818 173.521 -0.703 RESID 51 (V): CA 58.169 58.169 59.423 -1.254 RESID 51 (V): CB 32.679 32.679 33.114 -0.435 RESID 51 (V): H 7.481 7.481 7.481 -0.000 RESID 52 (P): HA 3.766 3.766 4.535 -0.769 RESID 52 (P): C 176.467 176.467 175.931 0.536 RESID 52 (P): CA 60.048 60.048 63.815 -3.767 RESID 52 (P): CB 29.084 29.084 32.128 -3.044 RESID 53 (S): N 116.636 116.636 117.354 -0.718 RESID 53 (S): HA 4.766 4.766 4.544 0.222 RESID 53 (S): C 173.891 173.891 173.711 0.180 RESID 53 (S): CA 58.770 58.770 57.871 0.899 RESID 53 (S): CB 62.327 62.327 63.260 -0.933 RESID 53 (S): H 8.633 8.633 8.220 0.413 RESID 54 (H): N 120.570 120.570 116.352 4.218 RESID 54 (H): HA 4.838 4.838 4.320 0.518 RESID 54 (H): C 172.328 172.328 173.273 -0.945 RESID 54 (H): CA 54.734 54.734 57.506 -2.772 RESID 54 (H): CB 28.633 28.633 29.136 -0.503 RESID 54 (H): H 7.535 7.535 8.358 -0.823 RESID 55 (K): N 118.551 118.551 119.716 -1.165 RESID 55 (K): HA 4.407 4.407 3.999 0.408 RESID 55 (K): C 174.168 174.168 175.016 -0.848 RESID 55 (K): CA 53.348 53.348 55.183 -1.835 RESID 55 (K): CB 33.649 33.649 33.490 0.159 RESID 55 (K): H 8.705 8.705 7.605 1.100 RESID 56 (F): N 124.637 124.637 121.432 3.205 RESID 56 (F): HA 4.616 4.616 4.962 -0.346 RESID 56 (F): C 174.223 174.223 175.069 -0.846 RESID 56 (F): CA 56.190 56.190 56.210 -0.020 RESID 56 (F): CB 36.387 36.387 40.251 -3.864 RESID 56 (F): H 8.945 8.945 7.864 1.081 RESID 57 (H): N 127.585 127.585 120.246 7.339 RESID 57 (H): HA 4.794 4.794 4.838 -0.044 RESID 57 (H): C 172.694 172.694 174.088 -1.394 RESID 57 (H): CA 53.483 53.483 54.831 -1.347 RESID 57 (H): CB 30.798 30.798 31.502 -0.704 RESID 57 (H): H 7.867 7.867 8.274 -0.407 RESID 58 (S): N 117.490 117.490 119.656 -2.166 RESID 58 (S): HA 4.780 4.780 4.938 -0.158 RESID 58 (S): C 176.131 176.131 174.110 2.021 RESID 58 (S): CA 57.243 57.243 58.164 -0.921 RESID 58 (S): CB 63.583 63.583 64.724 -1.141 RESID 58 (S): H 9.345 9.345 8.595 0.750 RESID 59 (S): N 120.126 120.126 121.302 -1.176 RESID 59 (S): HA 4.590 4.590 4.754 -0.164 RESID 59 (S): C 174.912 174.912 174.803 0.109 RESID 59 (S): CA 56.885 56.885 58.320 -1.435 RESID 59 (S): CB 63.075 63.075 64.058 -0.983 RESID 59 (S): H 9.370 9.370 9.040 0.330 RESID 60 (K): N 120.064 120.064 122.765 -2.701 RESID 60 (K): HA 4.555 4.555 4.727 -0.172 RESID 60 (K): C 173.472 173.472 174.568 -1.096 RESID 60 (K): CA 55.235 55.235 55.729 -0.494 RESID 60 (K): CB 33.127 33.127 34.505 -1.377 RESID 60 (K): H 7.555 7.555 7.679 -0.124 RESID 61 (I): N 121.990 121.990 124.659 -2.669 RESID 61 (I): HA 5.296 5.296 5.004 0.292 RESID 61 (I): C 175.756 175.756 175.834 -0.078 RESID 61 (I): CA 60.014 60.014 60.102 -0.088 RESID 61 (I): CB 39.800 39.800 39.823 -0.023 RESID 61 (I): H 8.841 8.841 8.810 0.031 RESID 62 (K): N 124.817 124.817 123.867 0.950 RESID 62 (K): HA 5.598 5.598 5.054 0.544 RESID 62 (K): C 174.282 174.282 174.585 -0.303 RESID 62 (K): CA 53.515 53.515 54.646 -1.131 RESID 62 (K): CB 36.751 36.751 37.012 -0.261 RESID 62 (K): H 9.530 9.530 8.597 0.933 RESID 63 (M): N 121.957 121.957 122.349 -0.392 RESID 63 (M): HA 5.587 5.587 5.021 0.566 RESID 63 (M): C 174.111 174.111 174.059 0.052 RESID 63 (M): CA 52.843 52.843 54.635 -1.792 RESID 63 (M): CB 37.451 37.451 35.920 1.531 RESID 63 (M): H 10.034 10.034 9.120 0.914 RESID 64 (Y): N 129.415 129.415 128.731 0.684 RESID 64 (Y): HA 3.674 3.674 4.340 -0.666 RESID 64 (Y): C 173.302 173.302 173.091 0.211 RESID 64 (Y): CA 57.562 57.562 57.088 0.474 RESID 64 (Y): CB 35.197 35.197 40.275 -5.078 RESID 64 (Y): H 8.714 8.714 8.798 -0.084 RESID 65 (D): N 131.284 131.284 126.846 4.438 RESID 65 (D): HA 4.521 4.521 4.793 -0.272 RESID 65 (D): C 176.009 176.009 175.169 0.840 RESID 65 (D): CA 52.015 52.015 52.897 -0.882 RESID 65 (D): CB 41.323 41.323 43.574 -2.251 RESID 65 (D): H 8.250 8.250 7.392 0.858 RESID 66 (E): N 125.474 125.474 122.410 3.064 RESID 66 (E): HA 3.740 3.740 3.930 -0.190 RESID 66 (E): C 177.495 177.495 176.798 0.697 RESID 66 (E): CA 57.272 57.272 58.928 -1.656 RESID 66 (E): CB 28.770 28.770 29.840 -1.070 RESID 66 (E): H 8.608 8.608 8.660 -0.052 RESID 67 (E): N 119.296 119.296 118.024 1.272 RESID 67 (E): HA 4.121 4.121 4.131 -0.010 RESID 67 (E): C 178.509 178.509 177.477 1.032 RESID 67 (E): CA 57.122 57.122 58.024 -0.902 RESID 67 (E): CB 28.452 28.452 29.385 -0.933 RESID 67 (E): H 8.264 8.264 8.335 -0.071 RESID 68 (L): N 117.038 117.038 114.833 2.205 RESID 68 (L): HA 4.174 4.174 4.560 -0.386 RESID 68 (L): C 176.938 176.938 177.190 -0.252 RESID 68 (L): CA 53.174 53.174 54.473 -1.299 RESID 68 (L): CB 41.976 41.976 42.608 -0.632 RESID 68 (L): H 7.775 7.775 7.503 0.272 RESID 69 (N): N 117.375 117.375 116.395 0.980 RESID 69 (N): HA 3.943 3.943 4.183 -0.240 RESID 69 (N): CA 53.100 53.100 54.272 -1.172 RESID 69 (N): CB 35.740 35.740 37.812 -2.072 RESID 69 (N): H 8.171 8.171 7.901 0.270 RESID 70 (K): N 113.681 113.681 117.179 -3.498 RESID 70 (K): HA 4.620 4.620 4.709 -0.089 RESID 70 (K): CA 53.634 53.634 54.494 -0.860 RESID 70 (K): CB 35.736 35.736 35.882 -0.146 RESID 70 (K): H 7.009 7.009 7.270 -0.261 RESID 71 (W): N 121.885 121.885 123.581 -1.696 RESID 71 (W): HA 5.139 5.139 4.757 0.382 RESID 71 (W): C 176.785 176.785 176.649 0.136 RESID 71 (W): CA 55.751 55.751 58.612 -2.861 RESID 71 (W): CB 28.924 28.924 29.950 -1.026 RESID 71 (W): H 8.783 8.783 8.617 0.166 RESID 72 (V): N 118.730 118.730 122.433 -3.703 RESID 72 (V): HA 4.903 4.903 4.675 0.228 RESID 72 (V): C 175.439 175.439 174.023 1.416 RESID 72 (V): CA 57.816 57.816 59.610 -1.794 RESID 72 (V): CB 34.216 34.216 35.574 -1.358 RESID 72 (V): H 9.692 9.692 8.919 0.773 RESID 73 (D): N 123.194 123.194 123.380 -0.186 RESID 73 (D): HA 4.749 4.749 4.748 0.001 RESID 73 (D): CA 55.429 55.429 54.321 1.108 RESID 73 (D): CB 39.838 39.838 42.232 -2.394 RESID 73 (D): H 8.848 8.848 8.425 0.422 RESID 74 (L): N 125.684 125.684 123.833 1.851 RESID 74 (L): HA 4.535 4.535 4.517 0.018 RESID 74 (L): C 174.390 174.390 176.487 -2.097 RESID 74 (L): CA 53.685 53.685 55.189 -1.504 RESID 74 (L): CB 40.346 40.346 41.998 -1.652 RESID 74 (L): H 8.676 8.676 8.594 0.082 RESID 75 (I): N 125.355 125.355 124.819 0.536 RESID 75 (I): HA 4.511 4.511 4.434 0.077 RESID 75 (I): C 175.804 175.804 175.275 0.529 RESID 75 (I): CA 60.045 60.045 60.167 -0.122 RESID 75 (I): CB 39.599 39.599 38.713 0.886 RESID 75 (I): H 9.536 9.536 8.400 1.136 RESID 76 (R): N 120.539 120.539 121.755 -1.216 RESID 76 (R): HA 4.757 4.757 4.466 0.291 RESID 76 (R): C 176.334 176.334 175.852 0.482 RESID 76 (R): CA 54.003 54.003 55.780 -1.777 RESID 76 (R): CB 33.792 33.792 31.757 2.035 RESID 76 (R): H 8.727 8.727 8.368 0.359 RESID 77 (E): N 122.107 122.107 117.655 4.452 RESID 77 (E): HA 3.829 3.829 4.023 -0.194 RESID 77 (E): C 177.281 177.281 175.762 1.519 RESID 77 (E): CA 58.665 58.665 58.572 0.093 RESID 77 (E): CB 27.456 27.456 28.898 -1.442 RESID 77 (E): H 9.306 9.306 9.255 0.051 RESID 78 (D): N 115.471 115.471 117.574 -2.103 RESID 78 (D): HA 4.787 4.787 4.751 0.036 RESID 78 (D): C 176.922 176.922 177.313 -0.391 RESID 78 (D): CA 53.900 53.900 54.249 -0.349 RESID 78 (D): CB 38.605 38.605 40.853 -2.248 RESID 78 (D): H 8.116 8.116 8.362 -0.246 RESID 79 (Q): N 116.954 116.954 118.514 -1.560 RESID 79 (Q): HA 4.107 4.107 4.139 -0.032 RESID 79 (Q): C 177.179 177.179 176.192 0.987 RESID 79 (Q): CA 56.684 56.684 58.291 -1.607 RESID 79 (Q): CB 32.030 32.030 27.604 4.426 RESID 79 (Q): H 7.589 7.589 8.531 -0.942 RESID 80 (L): N 114.931 114.931 112.658 2.273 RESID 80 (L): HA 4.279 4.279 4.746 -0.467 RESID 80 (L): C 176.537 176.537 176.596 -0.059 RESID 80 (L): CA 55.009 55.009 53.995 1.014 RESID 80 (L): CB 42.590 42.590 41.551 1.039 RESID 80 (L): H 7.525 7.525 7.470 0.055 RESID 81 (T): N 111.532 111.532 119.356 -7.824 RESID 81 (T): HA 4.798 4.798 3.963 0.835 RESID 81 (T): C 173.632 173.632 174.024 -0.392 RESID 81 (T): CA 58.893 58.893 65.974 -7.081 RESID 81 (T): CB 71.124 71.124 69.014 2.110 RESID 81 (T): H 7.243 7.243 7.458 -0.215 RESID 82 (D): N 121.672 121.672 123.792 -2.120 RESID 82 (D): HA 3.659 3.659 3.892 -0.233 RESID 82 (D): C 177.139 177.139 176.767 0.372 RESID 82 (D): CA 55.090 55.090 55.508 -0.418 RESID 82 (D): CB 40.164 40.164 39.780 0.384 RESID 82 (D): H 8.434 8.434 8.733 -0.299 RESID 83 (Y): N 125.759 125.759 113.481 12.278 RESID 83 (Y): HA 3.536 3.536 4.114 -0.578 RESID 83 (Y): C 175.764 175.764 176.127 -0.363 RESID 83 (Y): CA 59.897 59.897 60.151 -0.254 RESID 83 (Y): CB 37.491 37.491 36.867 0.624 RESID 83 (Y): H 9.623 9.623 7.954 1.669 RESID 84 (C): N 116.406 116.406 119.364 -2.958 RESID 84 (C): HA 4.572 4.572 3.942 0.630 RESID 84 (C): C 170.458 170.458 173.353 -2.895 RESID 84 (C): CA 56.588 56.588 59.945 -3.357 RESID 84 (C): CB 27.649 27.649 28.465 -0.816 RESID 84 (C): H 8.086 8.086 8.149 -0.063 RESID 85 (Q): N 119.803 119.803 121.766 -1.963 RESID 85 (Q): HA 4.958 4.958 4.690 0.268 RESID 85 (Q): CA 53.660 53.660 54.852 -1.192 RESID 85 (Q): CB 28.920 28.920 31.547 -2.627 RESID 85 (Q): H 9.336 9.336 8.223 1.113 RESID 86 (L): N 126.206 126.206 123.562 2.644 RESID 86 (L): HA 6.136 6.136 4.840 1.296 RESID 86 (L): CA 51.761 51.761 53.948 -2.187 RESID 86 (L): CB 43.592 43.592 45.378 -1.786 RESID 86 (L): H 9.550 9.550 8.490 1.060 RESID 87 (Y): N 124.878 124.878 124.538 0.340 RESID 87 (Y): HA 5.193 5.193 4.961 0.232 RESID 87 (Y): C 173.274 173.274 173.432 -0.158 RESID 87 (Y): CA 56.408 56.408 56.880 -0.472 RESID 87 (Y): CB 41.175 41.175 42.644 -1.469 RESID 87 (Y): H 9.704 9.704 8.383 1.321 RESID 88 (V): N 128.251 128.251 124.665 3.586 RESID 88 (V): HA 4.738 4.738 4.546 0.192 RESID 88 (V): C 173.695 173.695 174.334 -0.639 RESID 88 (V): CA 60.442 60.442 60.868 -0.426 RESID 88 (V): CB 31.882 31.882 34.347 -2.465 RESID 88 (V): H 8.197 8.197 8.002 0.195 RESID 89 (F): N 125.336 125.336 126.401 -1.065 RESID 89 (F): HA 4.568 4.568 5.383 -0.815 RESID 89 (F): C 175.594 175.594 175.042 0.552 RESID 89 (F): CA 57.083 57.083 56.679 0.404 RESID 89 (F): CB 40.211 40.211 40.719 -0.508 RESID 89 (F): H 8.857 8.857 9.037 -0.180 RESID 90 (Q): N 118.285 118.285 121.305 -3.020 RESID 90 (Q): HA 5.341 5.341 4.930 0.411 RESID 90 (Q): CA 53.230 53.230 53.029 0.201 RESID 90 (Q): CB 31.523 31.523 31.700 -0.176 RESID 90 (Q): H 8.521 8.521 8.072 0.449 RESID 91 (P): HA 4.140 4.140 4.291 -0.151 RESID 91 (P): CA 63.355 63.355 63.539 -0.184 RESID 91 (P): CB 30.623 30.623 30.751 -0.128 RESID 92 (P): C 175.790 175.790 176.432 -0.642 RESID 92 (P): CA 62.085 62.085 62.129 -0.044 RESID 93 (N): N 129.941 129.941 118.253 11.688 RESID 93 (N): HA 4.086 4.086 4.701 -0.615 RESID 93 (N): CA 52.760 52.760 52.409 0.351 RESID 93 (N): H 7.895 7.895 8.405 -0.510 RESID 94 (E): N 116.822 116.822 120.190 -3.368 RESID 94 (E): HA 4.768 4.768 3.846 0.922 RESID 94 (E): C 176.472 176.472 177.888 -1.416 RESID 94 (E): CA 56.442 56.442 55.962 0.480 RESID 94 (E): H 8.154 8.154 8.389 -0.235 RESID 95 (W): N 117.276 117.276 118.747 -1.471 RESID 95 (W): HA 4.710 4.710 4.450 0.260 RESID 95 (W): C 178.553 178.553 176.786 1.767 RESID 95 (W): CA 57.790 57.790 59.014 -1.224 RESID 95 (W): CB 29.392 29.392 28.914 0.478 RESID 95 (W): H 7.443 7.443 7.297 0.146 RESID 96 (H): N 119.616 119.616 116.254 3.362 RESID 96 (H): HA 4.963 4.963 4.676 0.287 RESID 96 (H): C 175.287 175.287 175.060 0.227 RESID 96 (H): CA 53.688 53.688 55.970 -2.282 RESID 96 (H): CB 31.404 31.404 28.228 3.176 RESID 96 (H): H 8.578 8.578 8.124 0.454 RESID 97 (K): N 124.949 124.949 121.278 3.671 RESID 97 (K): HA 4.530 4.530 4.113 0.417 RESID 97 (K): C 175.296 175.296 175.953 -0.657 RESID 97 (K): CA 54.256 54.256 55.823 -1.567 RESID 97 (K): CB 33.260 33.260 32.964 0.296 RESID 97 (K): H 8.663 8.663 7.388 1.275 RESID 98 (E): N 122.717 122.717 123.276 -0.559 RESID 98 (E): HA 4.773 4.773 4.449 0.324 RESID 98 (E): C 176.262 176.262 175.490 0.772 RESID 98 (E): CA 55.303 55.303 55.926 -0.623 RESID 98 (E): CB 29.037 29.037 30.895 -1.858 RESID 98 (E): H 8.612 8.612 8.478 0.134 RESID 99 (S): N 120.989 120.989 117.602 3.387 RESID 99 (S): HA 4.826 4.826 4.697 0.129 RESID 99 (S): CA 56.283 56.283 57.961 -1.677 RESID 99 (S): CB 66.005 66.005 64.113 1.892 RESID 99 (S): H 8.238 8.238 8.206 0.032 RESID 100 (Q): N 123.467 123.467 123.061 0.406 RESID 100 (Q): HA 4.781 4.781 4.464 0.317 RESID 100 (Q): C 175.603 175.603 175.011 0.592 RESID 100 (Q): CA 54.576 54.576 55.404 -0.828 RESID 100 (Q): H 8.239 8.239 8.118 0.121 RESID 101 (K): N 119.556 119.556 120.300 -0.744 RESID 101 (K): HA 4.780 4.780 4.030 0.750 RESID 101 (K): C 176.011 176.011 176.473 -0.462 RESID 101 (K): CA 56.113 56.113 57.769 -1.656 RESID 101 (K): CB 33.508 33.508 32.623 0.885 RESID 101 (K): H 7.339 7.339 8.333 -0.994 RESID 102 (E): N 120.280 120.280 117.143 3.137 RESID 102 (E): HA 4.044 4.044 4.468 -0.424 RESID 102 (E): C 176.058 176.058 174.658 1.400 RESID 102 (E): CA 55.167 55.167 55.432 -0.265 RESID 102 (E): CB 28.974 28.974 32.060 -3.086 RESID 102 (E): H 8.506 8.506 7.676 0.830 RESID 103 (I): N 124.001 124.001 120.292 3.709 RESID 103 (I): HA 3.927 3.927 4.411 -0.484 RESID 103 (I): C 174.491 174.491 174.246 0.245 RESID 103 (I): CA 58.695 58.695 58.463 0.232 RESID 103 (I): CB 37.060 37.060 39.691 -2.631 RESID 103 (I): H 8.547 8.547 8.149 0.398 RESID 105 (P): HA 4.368 4.368 4.285 0.083 RESID 105 (P): C 176.720 176.720 176.185 0.535 RESID 105 (P): CA 61.702 61.702 63.053 -1.351 RESID 105 (P): CB 30.859 30.859 32.152 -1.293 RESID 106 (A): N 125.340 125.340 125.630 -0.290 RESID 106 (A): HA 4.047 4.047 4.179 -0.132 RESID 106 (A): C 177.824 177.824 177.051 0.773 RESID 106 (A): CA 51.771 51.771 52.116 -0.345 RESID 106 (A): CB 17.804 17.804 19.827 -2.023 RESID 106 (A): H 8.529 8.529 8.172 0.357 RESID 107 (M): N 119.863 119.863 121.612 -1.749 RESID 107 (M): HA 4.975 4.975 4.483 0.492 RESID 107 (M): C 175.822 175.822 175.153 0.669 RESID 107 (M): CA 52.194 52.194 53.861 -1.667 RESID 107 (M): CB 35.703 35.703 33.461 2.242 RESID 107 (M): H 8.513 8.513 8.015 0.498 RESID 108 (K): N 123.688 123.688 124.176 -0.488 RESID 108 (K): HA 4.658 4.658 4.396 0.262 RESID 108 (K): C 174.241 174.241 175.249 -1.008 RESID 108 (K): CA 54.057 54.057 54.378 -0.321 RESID 108 (K): CB 30.358 30.358 32.033 -1.675 RESID 108 (K): H 8.741 8.741 8.229 0.512 N HA C CA CB H RESID 3 (F): 3.485 -0.276 -0.669 -1.151 -0.884 0.869 RESID 4 (L): 8.150 0.937 1.538 -0.260 -0.321 -0.181 RESID 5 (V): -2.607 -0.334 -0.742 -0.289 -0.620 0.220 RESID 6 (Q): -0.594 0.359 0.441 -0.484 -0.932 0.655 RESID 7 (V): 3.055 -0.098 -1.416 -0.672 -1.395 1.523 RESID 8 (A): 1.423 1.121 0.176 -2.383 -0.484 0.326 RESID 9 (A): -4.405 -1.146 0.840 -0.483 -1.942 0.107 RESID 10 (D): 2.076 -0.482 ----- 1.207 0.129 0.201 RESID 11 (I): -0.611 -0.936 ----- 6.893 -6.486 0.585 RESID 12 (F): ----- ----- ----- 0.325 2.661 ----- RESID 13 (N): 6.720 ----- -0.065 -0.997 0.541 1.166 RESID 14 (N): -0.451 0.174 -0.666 -1.466 -0.821 0.539 RESID 15 (K): 0.243 -0.116 -0.494 -1.048 -2.145 -0.104 RESID 16 (V): 2.363 -0.284 -1.254 -1.682 -0.659 0.459 RESID 17 (N): -3.397 0.335 0.764 -3.031 -1.307 -1.195 RESID 18 (F): 3.934 1.045 0.450 -3.888 -2.947 0.887 RESID 19 (E): -1.134 0.128 -0.338 -1.710 -0.289 -0.277 RESID 20 (L): 0.891 -0.294 -0.097 -1.772 -3.397 0.830 RESID 21 (S): -6.102 0.490 -0.247 -2.029 -1.597 -0.495 RESID 22 (F): 0.308 -0.051 -1.554 0.011 2.060 -0.070 RESID 26 (P): ----- ----- -0.951 -1.316 -0.714 ----- RESID 27 (S): -7.787 -0.099 0.753 -1.036 -1.951 0.023 RESID 28 (I): -1.753 -0.609 ----- 0.841 -2.750 0.468 RESID 29 (S): -8.957 0.208 0.070 -4.932 0.902 -1.123 RESID 30 (E): 4.383 -0.041 0.735 -0.748 -0.472 0.224 RESID 31 (L): 2.331 -0.210 -0.544 -1.095 -0.558 0.676 RESID 32 (T): 2.665 -0.431 -1.035 1.363 -0.535 0.807 RESID 33 (R): -0.079 0.213 0.643 0.474 0.888 0.475 RESID 34 (S): -1.288 0.049 ----- -0.515 -0.823 0.534 RESID 35 (A): 0.388 -0.217 -0.914 -0.587 -2.312 0.704 RESID 36 (E): -0.384 0.763 1.793 0.898 ----- 1.304 RESID 37 (T): 6.555 0.003 -0.549 1.194 0.123 0.990 RESID 38 (A): -1.344 0.299 0.939 -0.343 -1.325 0.479 RESID 39 (F): -0.385 0.131 1.036 1.190 0.678 1.349 RESID 40 (S): 3.564 0.244 0.122 0.493 -1.080 0.900 RESID 41 (N): 3.855 -0.032 0.171 -1.605 -2.976 -0.209 RESID 42 (E): 3.310 0.304 ----- -0.923 -1.624 0.390 RESID 43 (I): -0.011 0.538 -0.449 1.665 0.279 0.391 RESID 44 (S): -3.854 -0.002 0.432 -1.055 -2.144 -0.497 RESID 45 (L): -1.619 -0.024 0.337 -0.999 -0.353 0.115 RESID 46 (R): -4.495 0.093 0.236 -3.875 0.037 0.397 RESID 47 (R): 2.320 -0.772 -1.136 -0.213 -0.941 -0.167 RESID 48 (P): ----- ----- -0.023 -2.486 -1.450 ----- RESID 49 (D): -0.142 -0.496 1.077 1.861 -2.167 0.675 RESID 50 (N): -4.813 -0.014 0.857 -2.261 -2.703 -0.517 RESID 51 (V): 6.004 -0.376 -0.703 -1.254 -0.435 -0.000 RESID 52 (P): ----- -0.769 0.536 -3.767 -3.044 ----- RESID 53 (S): -0.718 0.222 0.180 0.899 -0.933 0.413 RESID 54 (H): 4.218 0.518 -0.945 -2.772 -0.503 -0.823 RESID 55 (K): -1.165 0.408 -0.848 -1.835 0.159 1.100 RESID 56 (F): 3.205 -0.346 -0.846 -0.020 -3.864 1.081 RESID 57 (H): 7.339 -0.044 -1.394 -1.347 -0.704 -0.407 RESID 58 (S): -2.166 -0.158 2.021 -0.921 -1.141 0.750 RESID 59 (S): -1.176 -0.164 0.109 -1.435 -0.983 0.330 RESID 60 (K): -2.701 -0.172 -1.096 -0.494 -1.377 -0.124 RESID 61 (I): -2.669 0.292 -0.078 -0.088 -0.023 0.031 RESID 62 (K): 0.950 0.544 -0.303 -1.131 -0.261 0.933 RESID 63 (M): -0.392 0.566 0.052 -1.792 1.531 0.914 RESID 64 (Y): 0.684 -0.666 0.211 0.474 -5.078 -0.084 RESID 65 (D): 4.438 -0.272 0.840 -0.882 -2.251 0.858 RESID 66 (E): 3.064 -0.190 0.697 -1.656 -1.070 -0.052 RESID 67 (E): 1.272 -0.010 1.032 -0.902 -0.933 -0.071 RESID 68 (L): 2.205 -0.386 -0.252 -1.299 -0.632 0.272 RESID 69 (N): 0.980 -0.240 ----- -1.172 -2.072 0.270 RESID 70 (K): -3.498 -0.089 ----- -0.860 -0.146 -0.261 RESID 71 (W): -1.696 0.382 0.136 -2.861 -1.026 0.166 RESID 72 (V): -3.703 0.228 1.416 -1.794 -1.358 0.773 RESID 73 (D): -0.186 0.001 ----- 1.108 -2.394 0.422 RESID 74 (L): 1.851 0.018 -2.097 -1.504 -1.652 0.082 RESID 75 (I): 0.536 0.077 0.529 -0.122 0.886 1.136 RESID 76 (R): -1.216 0.291 0.482 -1.777 2.035 0.359 RESID 77 (E): 4.452 -0.194 1.519 0.093 -1.442 0.051 RESID 78 (D): -2.103 0.036 -0.391 -0.349 -2.248 -0.246 RESID 79 (Q): -1.560 -0.032 0.987 -1.607 4.426 -0.942 RESID 80 (L): 2.273 -0.467 -0.059 1.014 1.039 0.055 RESID 81 (T): -7.824 0.835 -0.392 -7.081 2.110 -0.215 RESID 82 (D): -2.120 -0.233 0.372 -0.418 0.384 -0.299 RESID 83 (Y): 12.278 -0.578 -0.363 -0.254 0.624 1.669 RESID 84 (C): -2.958 0.630 -2.895 -3.357 -0.816 -0.063 RESID 85 (Q): -1.963 0.268 ----- -1.192 -2.627 1.113 RESID 86 (L): 2.644 1.296 ----- -2.187 -1.786 1.060 RESID 87 (Y): 0.340 0.232 -0.158 -0.472 -1.469 1.321 RESID 88 (V): 3.586 0.192 -0.639 -0.426 -2.465 0.195 RESID 89 (F): -1.065 -0.815 0.552 0.404 -0.508 -0.180 RESID 90 (Q): -3.020 0.411 ----- 0.201 -0.176 0.449 RESID 91 (P): ----- -0.151 ----- -0.184 -0.128 ----- RESID 92 (P): ----- ----- -0.642 -0.044 ----- ----- RESID 93 (N): 11.688 -0.615 ----- 0.351 ----- -0.510 RESID 94 (E): -3.368 0.922 -1.416 0.480 ----- -0.235 RESID 95 (W): -1.471 0.260 1.767 -1.224 0.478 0.146 RESID 96 (H): 3.362 0.287 0.227 -2.282 3.176 0.454 RESID 97 (K): 3.671 0.417 -0.657 -1.567 0.296 1.275 RESID 98 (E): -0.559 0.324 0.772 -0.623 -1.858 0.134 RESID 99 (S): 3.387 0.129 ----- -1.677 1.892 0.032 RESID 100 (Q): 0.406 0.317 0.592 -0.828 ----- 0.121 RESID 101 (K): -0.744 0.750 -0.462 -1.656 0.885 -0.994 RESID 102 (E): 3.137 -0.424 1.400 -0.265 -3.086 0.830 RESID 103 (I): 3.709 -0.484 0.245 0.232 -2.631 0.398 RESID 105 (P): ----- 0.083 0.535 -1.351 -1.293 ----- RESID 106 (A): -0.290 -0.132 0.773 -0.345 -2.023 0.357 RESID 107 (M): -1.749 0.492 0.669 -1.667 2.242 0.498 RESID 108 (K): -0.488 0.262 -1.008 -0.321 -1.675 0.512 DATA CS_STAT_INFO N RMS: 3.657 ppm Count: 96 Average Difference: -0.471 +/- 3.646 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 98 Average Difference: -0.042 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 88 Average Difference: -0.009 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 1.790 ppm Count: 103 Average Difference: 0.840 +/- 1.588 ppm DATA CS_STAT_INFO CB RMS: 1.850 ppm Count: 98 Average Difference: 0.837 +/- 1.659 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 96 Average Difference: -0.305 +/- 0.589 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 123.601 0.247 RESID 2 (A): HA 4.407 4.407 4.495 -0.088 RESID 2 (A): C 175.678 175.678 176.162 -0.484 RESID 2 (A): CA 51.309 51.309 51.136 0.173 RESID 2 (A): CB 19.171 19.171 20.462 -1.291 RESID 2 (A): H 7.914 7.914 8.141 -0.227 RESID 3 (F): N 124.636 124.636 121.108 3.528 RESID 3 (F): HA 4.605 4.605 4.889 -0.284 RESID 3 (F): C 173.742 173.742 174.419 -0.677 RESID 3 (F): CA 56.250 56.250 57.360 -1.110 RESID 3 (F): CB 39.930 39.930 40.835 -0.905 RESID 3 (F): H 9.060 9.060 8.172 0.888 RESID 4 (L): N 130.373 130.373 121.868 8.505 RESID 4 (L): HA 5.622 5.622 4.661 0.961 RESID 4 (L): C 176.580 176.580 175.115 1.465 RESID 4 (L): CA 52.724 52.724 52.898 -0.174 RESID 4 (L): CB 44.199 44.199 44.547 -0.348 RESID 4 (L): H 8.466 8.466 8.636 -0.171 RESID 5 (V): N 114.967 114.967 114.570 0.397 RESID 5 (V): HA 4.508 4.508 5.017 -0.509 RESID 5 (V): C 173.306 173.306 174.013 -0.707 RESID 5 (V): CA 59.186 59.186 59.478 -0.292 RESID 5 (V): CB 35.148 35.148 35.679 -0.531 RESID 5 (V): H 8.750 8.750 8.531 0.219 RESID 6 (Q): N 122.337 122.337 122.587 -0.250 RESID 6 (Q): HA 5.235 5.235 5.095 0.140 RESID 6 (Q): C 175.328 175.328 174.729 0.599 RESID 6 (Q): CA 53.721 53.721 54.102 -0.381 RESID 6 (Q): CB 31.301 31.301 32.533 -1.232 RESID 6 (Q): H 8.596 8.596 7.985 0.611 RESID 7 (V): N 119.805 119.805 123.649 -3.844 RESID 7 (V): HA 4.719 4.719 4.780 -0.061 RESID 7 (V): C 172.224 172.224 173.944 -1.720 RESID 7 (V): CA 59.154 59.154 61.190 -2.036 RESID 7 (V): CB 33.347 33.347 35.273 -1.926 RESID 7 (V): H 9.634 9.634 8.252 1.382 RESID 8 (A): N 127.863 127.863 127.317 0.546 RESID 8 (A): HA 6.069 6.069 5.201 0.868 RESID 8 (A): C 174.920 174.920 175.116 -0.196 RESID 8 (A): CA 48.242 48.242 50.783 -2.541 RESID 8 (A): CB 22.037 22.037 23.077 -1.040 RESID 8 (A): H 8.323 8.323 8.312 0.011 RESID 9 (A): N 115.648 115.648 120.527 -4.879 RESID 9 (A): HA 3.724 3.724 5.312 -1.588 RESID 9 (A): C 175.484 175.484 175.004 0.480 RESID 9 (A): CA 50.127 50.127 51.054 -0.927 RESID 9 (A): CB 20.418 20.418 22.517 -2.099 RESID 9 (A): H 7.931 7.931 8.162 -0.231 RESID 10 (D): N 119.695 119.695 117.455 2.240 RESID 10 (D): HA 4.781 4.781 5.286 -0.505 RESID 10 (D): CA 53.559 53.559 52.868 0.691 RESID 10 (D): CB 42.983 42.983 43.511 -0.528 RESID 10 (D): H 7.800 7.800 7.771 0.029 RESID 11 (I): N 119.990 119.990 120.082 -0.092 RESID 11 (I): HA 3.791 3.791 4.530 -0.739 RESID 11 (I): CA 65.694 65.694 58.970 6.724 RESID 11 (I): CB 36.145 36.145 42.493 -6.348 RESID 11 (I): H 8.601 8.601 7.918 0.683 RESID 12 (F): CA 60.254 60.254 58.913 1.341 RESID 12 (F): CB 40.503 40.503 36.620 3.884 RESID 13 (N): N 126.142 126.142 118.399 7.743 RESID 13 (N): C 173.971 173.971 173.629 0.342 RESID 13 (N): CA 53.742 53.742 54.329 -0.587 RESID 13 (N): CB 37.740 37.740 38.089 -0.349 RESID 13 (N): H 9.637 9.637 8.539 1.098 RESID 14 (N): N 117.599 117.599 117.171 0.428 RESID 14 (N): HA 5.086 5.086 4.957 0.129 RESID 14 (N): C 172.907 172.907 173.213 -0.306 RESID 14 (N): CA 51.447 51.447 52.877 -1.430 RESID 14 (N): CB 41.145 41.145 41.631 -0.486 RESID 14 (N): H 8.261 8.261 7.840 0.421 RESID 15 (K): N 123.014 123.014 126.243 -3.229 RESID 15 (K): HA 4.814 4.814 4.930 -0.116 RESID 15 (K): C 175.216 175.216 175.781 -0.565 RESID 15 (K): CA 54.230 54.230 55.188 -0.958 RESID 15 (K): CB 31.751 31.751 33.980 -2.229 RESID 15 (K): H 8.350 8.350 8.493 -0.143 RESID 16 (V): N 123.989 123.989 121.662 2.327 RESID 16 (V): HA 4.156 4.156 4.498 -0.342 RESID 16 (V): C 173.177 173.177 174.496 -1.319 RESID 16 (V): CA 59.373 59.373 60.921 -1.548 RESID 16 (V): CB 33.186 33.186 34.463 -1.277 RESID 16 (V): H 8.642 8.642 8.156 0.486 RESID 17 (N): N 119.870 119.870 122.162 -2.292 RESID 17 (N): HA 5.476 5.476 5.092 0.384 RESID 17 (N): C 174.527 174.527 173.594 0.933 RESID 17 (N): CA 50.363 50.363 53.087 -2.724 RESID 17 (N): CB 40.665 40.665 41.922 -1.257 RESID 17 (N): H 7.617 7.617 8.462 -0.845 RESID 18 (F): N 126.021 126.021 121.630 4.391 RESID 18 (F): HA 6.173 6.173 4.923 1.250 RESID 18 (F): C 174.816 174.816 174.453 0.363 RESID 18 (F): CA 52.231 52.231 57.067 -4.836 RESID 18 (F): CB 41.159 41.159 43.795 -2.636 RESID 18 (F): H 9.547 9.547 8.700 0.847 RESID 19 (E): N 121.898 121.898 125.262 -3.364 RESID 19 (E): HA 4.649 4.649 4.540 0.110 RESID 19 (E): C 174.617 174.617 174.999 -0.382 RESID 19 (E): CA 53.842 53.842 55.732 -1.890 RESID 19 (E): CB 30.919 30.919 31.564 -0.645 RESID 19 (E): H 8.404 8.404 8.587 -0.183 RESID 20 (L): N 126.961 126.961 128.656 -1.695 RESID 20 (L): HA 4.573 4.573 4.926 -0.353 RESID 20 (L): C 174.463 174.463 174.404 0.059 RESID 20 (L): CA 52.261 52.261 53.929 -1.668 RESID 20 (L): CB 42.543 42.543 46.014 -3.471 RESID 20 (L): H 9.108 9.108 8.366 0.742 RESID 21 (S): N 113.881 113.881 119.751 -5.870 RESID 21 (S): HA 5.229 5.229 4.748 0.481 RESID 21 (S): C 173.461 173.461 173.763 -0.302 RESID 21 (S): CA 55.146 55.146 57.212 -2.066 RESID 21 (S): CB 64.085 64.085 65.613 -1.528 RESID 21 (S): H 7.709 7.709 8.234 -0.525 RESID 22 (F): N 123.976 123.976 123.741 0.235 RESID 22 (F): HA 4.996 4.996 5.038 -0.042 RESID 22 (F): C 173.453 173.453 175.107 -1.654 RESID 22 (F): CA 54.169 54.169 54.207 -0.038 RESID 22 (F): CB 40.912 40.912 38.746 2.166 RESID 22 (F): H 9.126 9.126 9.178 -0.052 RESID 26 (P): C 174.963 174.963 175.784 -0.821 RESID 26 (P): CA 61.148 61.148 62.435 -1.287 RESID 26 (P): CB 30.808 30.808 31.660 -0.852 RESID 27 (S): N 110.428 110.428 118.488 -8.060 RESID 27 (S): HA 4.506 4.506 4.621 -0.115 RESID 27 (S): C 175.918 175.918 175.480 0.438 RESID 27 (S): CA 55.568 55.568 56.884 -1.316 RESID 27 (S): CB 63.920 63.920 65.999 -2.079 RESID 27 (S): H 7.741 7.741 7.895 -0.154 RESID 28 (I): N 121.549 121.549 123.943 -2.394 RESID 28 (I): HA 3.586 3.586 4.265 -0.679 RESID 28 (I): CA 63.659 63.659 62.720 0.939 RESID 28 (I): CB 34.788 34.788 37.230 -2.442 RESID 28 (I): H 9.182 9.182 8.733 0.449 RESID 29 (S): N 107.809 107.809 116.074 -8.265 RESID 29 (S): HA 4.436 4.436 4.212 0.224 RESID 29 (S): C 176.793 176.793 176.709 0.084 RESID 29 (S): CA 56.264 56.264 61.051 -4.787 RESID 29 (S): CB 63.105 63.105 61.910 1.195 RESID 29 (S): H 7.445 7.445 8.576 -1.131 RESID 30 (E): N 124.633 124.633 121.496 3.137 RESID 30 (E): HA 4.080 4.080 4.161 -0.081 RESID 30 (E): C 179.372 179.372 178.738 0.634 RESID 30 (E): CA 57.998 57.998 58.883 -0.885 RESID 30 (E): CB 28.931 28.931 29.375 -0.444 RESID 30 (E): H 7.890 7.890 7.651 0.239 RESID 31 (L): N 122.222 122.222 120.113 2.109 RESID 31 (L): HA 4.057 4.057 4.327 -0.270 RESID 31 (L): C 177.844 177.844 178.370 -0.526 RESID 31 (L): CA 57.285 57.285 58.295 -1.010 RESID 31 (L): CB 41.171 41.171 41.847 -0.676 RESID 31 (L): H 8.490 8.490 7.802 0.688 RESID 32 (T): N 115.628 115.628 113.394 2.234 RESID 32 (T): HA 3.620 3.620 4.065 -0.445 RESID 32 (T): C 175.673 175.673 176.757 -1.084 RESID 32 (T): CA 67.118 67.118 65.983 1.135 RESID 32 (T): CB 67.904 67.904 68.476 -0.572 RESID 32 (T): H 8.519 8.519 7.702 0.817 RESID 33 (R): N 121.040 121.040 120.997 0.043 RESID 33 (R): HA 4.278 4.278 4.095 0.183 RESID 33 (R): C 179.408 179.408 178.513 0.895 RESID 33 (R): CA 58.612 58.612 58.800 -0.188 RESID 33 (R): CB 29.372 29.372 28.922 0.450 RESID 33 (R): H 8.052 8.052 7.650 0.402 RESID 34 (S): N 115.412 115.412 115.366 0.046 RESID 34 (S): HA 4.255 4.255 4.096 0.159 RESID 34 (S): CA 61.152 61.152 61.179 -0.027 RESID 34 (S): CB 62.359 62.359 62.949 -0.590 RESID 34 (S): H 8.112 8.112 7.642 0.470 RESID 35 (A): N 124.071 124.071 123.692 0.379 RESID 35 (A): HA 3.687 3.687 3.921 -0.234 RESID 35 (A): C 177.713 177.713 178.722 -1.009 RESID 35 (A): CA 54.325 54.325 54.924 -0.599 RESID 35 (A): CB 16.006 16.006 18.307 -2.301 RESID 35 (A): H 8.728 8.728 7.843 0.885 RESID 36 (E): N 116.036 116.036 117.003 -0.967 RESID 36 (E): HA 3.855 3.855 3.288 0.567 RESID 36 (E): C 180.382 180.382 178.659 1.723 RESID 36 (E): CA 59.651 59.651 58.869 0.782 RESID 36 (E): H 8.981 8.981 7.735 1.246 RESID 37 (T): N 118.853 118.853 115.663 3.190 RESID 37 (T): HA 3.943 3.943 3.853 0.090 RESID 37 (T): C 175.199 175.199 175.561 -0.362 RESID 37 (T): CA 66.141 66.141 65.844 0.297 RESID 37 (T): CB 67.965 67.965 68.098 -0.133 RESID 37 (T): H 8.317 8.317 7.478 0.839 RESID 38 (A): N 123.902 123.902 124.357 -0.455 RESID 38 (A): HA 3.959 3.959 3.684 0.275 RESID 38 (A): C 180.402 180.402 179.691 0.711 RESID 38 (A): CA 54.058 54.058 54.706 -0.648 RESID 38 (A): CB 16.346 16.346 17.858 -1.512 RESID 38 (A): H 7.567 7.567 7.200 0.367 RESID 39 (F): N 114.925 114.925 115.364 -0.439 RESID 39 (F): HA 4.416 4.416 4.248 0.168 RESID 39 (F): C 179.142 179.142 178.106 1.036 RESID 39 (F): CA 59.045 59.045 57.793 1.252 RESID 39 (F): CB 38.009 38.009 37.459 0.550 RESID 39 (F): H 8.508 8.508 7.256 1.252 RESID 40 (S): N 118.703 118.703 115.599 3.104 RESID 40 (S): HA 4.388 4.388 3.646 0.742 RESID 40 (S): C 176.669 176.669 176.391 0.278 RESID 40 (S): CA 62.659 62.659 61.166 1.493 RESID 40 (S): CB 61.809 61.809 61.858 -0.049 RESID 40 (S): H 8.736 8.736 7.924 0.812 RESID 41 (N): N 124.178 124.178 119.692 4.486 RESID 41 (N): HA 4.511 4.511 4.394 0.117 RESID 41 (N): C 177.569 177.569 177.106 0.463 RESID 41 (N): CA 54.704 54.704 56.222 -1.518 RESID 41 (N): CB 35.564 35.564 38.764 -3.200 RESID 41 (N): H 8.303 8.303 7.986 0.317 RESID 42 (E): N 124.062 124.062 120.556 3.506 RESID 42 (E): HA 4.500 4.500 4.142 0.358 RESID 42 (E): CA 58.133 58.133 59.084 -0.951 RESID 42 (E): CB 28.179 28.179 29.429 -1.250 RESID 42 (E): H 8.026 8.026 7.550 0.476 RESID 43 (I): N 119.669 119.669 119.265 0.404 RESID 43 (I): HA 4.314 4.314 3.903 0.411 RESID 43 (I): C 177.564 177.564 178.052 -0.488 RESID 43 (I): CA 65.865 65.865 63.650 2.215 RESID 43 (I): CB 37.377 37.377 36.993 0.384 RESID 43 (I): H 8.592 8.592 7.633 0.959 RESID 44 (S): N 112.036 112.036 116.734 -4.698 RESID 44 (S): HA 4.144 4.144 4.129 0.015 RESID 44 (S): C 176.824 176.824 176.528 0.296 RESID 44 (S): CA 60.378 60.378 61.118 -0.740 RESID 44 (S): CB 60.909 60.909 63.254 -2.345 RESID 44 (S): H 7.747 7.747 8.360 -0.613 RESID 45 (L): N 119.868 119.868 120.566 -0.698 RESID 45 (L): HA 4.217 4.217 4.219 -0.002 RESID 45 (L): C 179.322 179.322 176.487 2.835 RESID 45 (L): CA 56.083 56.083 55.946 0.137 RESID 45 (L): CB 41.754 41.754 42.555 -0.801 RESID 45 (L): H 7.751 7.751 7.563 0.188 RESID 46 (R): N 115.109 115.109 115.482 -0.373 RESID 46 (R): HA 4.428 4.428 4.100 0.328 RESID 46 (R): C 176.822 176.822 175.589 1.233 RESID 46 (R): CA 53.391 53.391 56.529 -3.138 RESID 46 (R): CB 30.594 30.594 27.723 2.871 RESID 46 (R): H 7.953 7.953 7.522 0.431 RESID 47 (R): N 122.194 122.194 125.141 -2.947 RESID 47 (R): HA 3.902 3.902 4.670 -0.768 RESID 47 (R): C 173.997 173.997 174.614 -0.617 RESID 47 (R): CA 53.940 53.940 53.486 0.454 RESID 47 (R): CB 29.566 29.566 30.642 -1.076 RESID 47 (R): H 7.843 7.843 8.376 -0.533 RESID 48 (P): C 176.662 176.662 176.511 0.151 RESID 48 (P): CA 60.928 60.928 62.717 -1.789 RESID 48 (P): CB 30.997 30.997 32.246 -1.249 RESID 49 (D): N 118.162 118.162 119.751 -1.589 RESID 49 (D): HA 4.230 4.230 4.413 -0.183 RESID 49 (D): C 176.693 176.693 176.861 -0.168 RESID 49 (D): CA 55.636 55.636 54.705 0.931 RESID 49 (D): CB 39.963 39.963 41.679 -1.716 RESID 49 (D): H 8.392 8.392 8.197 0.195 RESID 50 (N): N 112.476 112.476 117.014 -4.538 RESID 50 (N): HA 4.541 4.541 4.445 0.096 RESID 50 (N): C 174.429 174.429 173.952 0.477 RESID 50 (N): CA 51.990 51.990 53.433 -1.443 RESID 50 (N): CB 36.092 36.092 38.060 -1.968 RESID 50 (N): H 8.063 8.063 8.819 -0.756 RESID 51 (V): N 124.117 124.117 120.704 3.413 RESID 51 (V): HA 4.221 4.221 4.374 -0.153 RESID 51 (V): C 172.818 172.818 174.100 -1.282 RESID 51 (V): CA 58.169 58.169 59.721 -1.552 RESID 51 (V): CB 32.679 32.679 32.510 0.169 RESID 51 (V): H 7.481 7.481 7.640 -0.159 RESID 52 (P): HA 3.766 3.766 4.744 -0.978 RESID 52 (P): C 176.467 176.467 176.378 0.089 RESID 52 (P): CA 60.048 60.048 62.774 -2.726 RESID 52 (P): CB 29.084 29.084 32.592 -3.508 RESID 53 (S): N 116.636 116.636 117.259 -0.623 RESID 53 (S): HA 4.766 4.766 4.472 0.294 RESID 53 (S): C 173.891 173.891 174.893 -1.002 RESID 53 (S): CA 58.770 58.770 58.263 0.507 RESID 53 (S): CB 62.327 62.327 64.029 -1.702 RESID 53 (S): H 8.633 8.633 7.988 0.645 RESID 54 (H): N 120.570 120.570 118.298 2.272 RESID 54 (H): HA 4.838 4.838 4.318 0.520 RESID 54 (H): C 172.328 172.328 174.844 -2.516 RESID 54 (H): CA 54.734 54.734 58.125 -3.391 RESID 54 (H): CB 28.633 28.633 28.649 -0.016 RESID 54 (H): H 7.535 7.535 8.447 -0.912 RESID 55 (K): N 118.551 118.551 121.261 -2.710 RESID 55 (K): HA 4.407 4.407 4.044 0.363 RESID 55 (K): C 174.168 174.168 175.263 -1.095 RESID 55 (K): CA 53.348 53.348 55.522 -2.174 RESID 55 (K): CB 33.649 33.649 34.784 -1.135 RESID 55 (K): H 8.705 8.705 7.784 0.921 RESID 56 (F): N 124.637 124.637 120.649 3.988 RESID 56 (F): HA 4.616 4.616 4.977 -0.361 RESID 56 (F): C 174.223 174.223 174.824 -0.601 RESID 56 (F): CA 56.190 56.190 56.941 -0.751 RESID 56 (F): CB 36.387 36.387 40.251 -3.864 RESID 56 (F): H 8.945 8.945 7.714 1.231 RESID 57 (H): N 127.585 127.585 119.453 8.132 RESID 57 (H): HA 4.794 4.794 4.941 -0.147 RESID 57 (H): C 172.694 172.694 174.111 -1.417 RESID 57 (H): CA 53.483 53.483 54.565 -1.082 RESID 57 (H): CB 30.798 30.798 31.785 -0.987 RESID 57 (H): H 7.867 7.867 8.256 -0.389 RESID 58 (S): N 117.490 117.490 118.599 -1.109 RESID 58 (S): HA 4.780 4.780 4.680 0.100 RESID 58 (S): C 176.131 176.131 174.491 1.640 RESID 58 (S): CA 57.243 57.243 58.755 -1.512 RESID 58 (S): CB 63.583 63.583 64.373 -0.790 RESID 58 (S): H 9.345 9.345 8.723 0.622 RESID 59 (S): N 120.126 120.126 121.755 -1.629 RESID 59 (S): HA 4.590 4.590 4.714 -0.124 RESID 59 (S): C 174.912 174.912 174.786 0.126 RESID 59 (S): CA 56.885 56.885 58.204 -1.319 RESID 59 (S): CB 63.075 63.075 64.210 -1.135 RESID 59 (S): H 9.370 9.370 8.953 0.417 RESID 60 (K): N 120.064 120.064 122.467 -2.403 RESID 60 (K): HA 4.555 4.555 4.669 -0.114 RESID 60 (K): C 173.472 173.472 174.364 -0.892 RESID 60 (K): CA 55.235 55.235 55.727 -0.492 RESID 60 (K): CB 33.127 33.127 34.786 -1.659 RESID 60 (K): H 7.555 7.555 7.587 -0.032 RESID 61 (I): N 121.990 121.990 124.531 -2.541 RESID 61 (I): HA 5.296 5.296 4.912 0.384 RESID 61 (I): C 175.756 175.756 175.320 0.436 RESID 61 (I): CA 60.014 60.014 60.090 -0.076 RESID 61 (I): CB 39.800 39.800 40.134 -0.334 RESID 61 (I): H 8.841 8.841 8.705 0.136 RESID 62 (K): N 124.817 124.817 123.474 1.343 RESID 62 (K): HA 5.598 5.598 5.050 0.548 RESID 62 (K): C 174.282 174.282 174.826 -0.544 RESID 62 (K): CA 53.515 53.515 54.389 -0.874 RESID 62 (K): CB 36.751 36.751 36.423 0.327 RESID 62 (K): H 9.530 9.530 8.647 0.883 RESID 63 (M): N 121.957 121.957 123.138 -1.181 RESID 63 (M): HA 5.587 5.587 5.152 0.435 RESID 63 (M): C 174.111 174.111 174.135 -0.024 RESID 63 (M): CA 52.843 52.843 54.565 -1.722 RESID 63 (M): CB 37.451 37.451 36.261 1.190 RESID 63 (M): H 10.034 10.034 9.244 0.790 RESID 64 (Y): N 129.415 129.415 128.512 0.903 RESID 64 (Y): HA 3.674 3.674 4.236 -0.562 RESID 64 (Y): C 173.302 173.302 173.119 0.183 RESID 64 (Y): CA 57.562 57.562 57.362 0.200 RESID 64 (Y): CB 35.197 35.197 40.035 -4.838 RESID 64 (Y): H 8.714 8.714 8.712 0.002 RESID 65 (D): N 131.284 131.284 126.516 4.768 RESID 65 (D): HA 4.521 4.521 4.841 -0.320 RESID 65 (D): C 176.009 176.009 175.147 0.862 RESID 65 (D): CA 52.015 52.015 52.903 -0.888 RESID 65 (D): CB 41.323 41.323 43.806 -2.483 RESID 65 (D): H 8.250 8.250 7.315 0.935 RESID 66 (E): N 125.474 125.474 122.357 3.117 RESID 66 (E): HA 3.740 3.740 3.953 -0.213 RESID 66 (E): C 177.495 177.495 176.816 0.679 RESID 66 (E): CA 57.272 57.272 58.953 -1.681 RESID 66 (E): CB 28.770 28.770 29.848 -1.078 RESID 66 (E): H 8.608 8.608 8.668 -0.060 RESID 67 (E): N 119.296 119.296 117.972 1.324 RESID 67 (E): HA 4.121 4.121 4.121 0.000 RESID 67 (E): C 178.509 178.509 177.497 1.012 RESID 67 (E): CA 57.122 57.122 58.079 -0.957 RESID 67 (E): CB 28.452 28.452 29.386 -0.934 RESID 67 (E): H 8.264 8.264 8.339 -0.075 RESID 68 (L): N 117.038 117.038 114.817 2.221 RESID 68 (L): HA 4.174 4.174 4.548 -0.374 RESID 68 (L): C 176.938 176.938 177.247 -0.309 RESID 68 (L): CA 53.174 53.174 54.459 -1.285 RESID 68 (L): CB 41.976 41.976 42.664 -0.688 RESID 68 (L): H 7.775 7.775 7.493 0.282 RESID 69 (N): N 117.375 117.375 116.362 1.013 RESID 69 (N): HA 3.943 3.943 4.176 -0.233 RESID 69 (N): CA 53.100 53.100 54.527 -1.427 RESID 69 (N): CB 35.740 35.740 37.860 -2.120 RESID 69 (N): H 8.171 8.171 7.904 0.267 RESID 70 (K): N 113.681 113.681 115.927 -2.246 RESID 70 (K): HA 4.620 4.620 4.621 -0.001 RESID 70 (K): CA 53.634 53.634 54.538 -0.903 RESID 70 (K): CB 35.736 35.736 36.408 -0.672 RESID 70 (K): H 7.009 7.009 7.227 -0.218 RESID 71 (W): N 121.885 121.885 122.612 -0.727 RESID 71 (W): HA 5.139 5.139 4.840 0.299 RESID 71 (W): C 176.785 176.785 176.771 0.014 RESID 71 (W): CA 55.751 55.751 58.507 -2.756 RESID 71 (W): CB 28.924 28.924 30.184 -1.260 RESID 71 (W): H 8.783 8.783 8.557 0.226 RESID 72 (V): N 118.730 118.730 123.297 -4.567 RESID 72 (V): HA 4.903 4.903 4.747 0.156 RESID 72 (V): C 175.439 175.439 174.375 1.064 RESID 72 (V): CA 57.816 57.816 59.231 -1.415 RESID 72 (V): CB 34.216 34.216 36.027 -1.811 RESID 72 (V): H 9.692 9.692 9.111 0.581 RESID 73 (D): N 123.194 123.194 123.753 -0.559 RESID 73 (D): HA 4.749 4.749 4.650 0.099 RESID 73 (D): CA 55.429 55.429 53.927 1.502 RESID 73 (D): CB 39.838 39.838 41.845 -2.007 RESID 73 (D): H 8.848 8.848 8.335 0.513 RESID 74 (L): N 125.684 125.684 120.145 5.539 RESID 74 (L): HA 4.535 4.535 4.549 -0.014 RESID 74 (L): C 174.390 174.390 176.433 -2.043 RESID 74 (L): CA 53.685 53.685 54.998 -1.313 RESID 74 (L): CB 40.346 40.346 42.649 -2.303 RESID 74 (L): H 8.676 8.676 8.422 0.254 RESID 75 (I): N 125.355 125.355 123.616 1.739 RESID 75 (I): HA 4.511 4.511 4.475 0.036 RESID 75 (I): C 175.804 175.804 175.363 0.441 RESID 75 (I): CA 60.045 60.045 59.545 0.499 RESID 75 (I): CB 39.599 39.599 39.074 0.525 RESID 75 (I): H 9.536 9.536 8.374 1.162 RESID 76 (R): N 120.539 120.539 121.082 -0.543 RESID 76 (R): HA 4.757 4.757 4.552 0.205 RESID 76 (R): C 176.334 176.334 176.751 -0.417 RESID 76 (R): CA 54.003 54.003 55.696 -1.693 RESID 76 (R): CB 33.792 33.792 31.990 1.802 RESID 76 (R): H 8.727 8.727 8.380 0.347 RESID 77 (E): N 122.107 122.107 121.253 0.854 RESID 77 (E): HA 3.829 3.829 4.052 -0.223 RESID 77 (E): C 177.281 177.281 175.620 1.661 RESID 77 (E): CA 58.665 58.665 58.882 -0.217 RESID 77 (E): CB 27.456 27.456 29.187 -1.731 RESID 77 (E): H 9.306 9.306 9.073 0.233 RESID 78 (D): N 115.471 115.471 117.773 -2.302 RESID 78 (D): HA 4.787 4.787 4.832 -0.045 RESID 78 (D): C 176.922 176.922 177.407 -0.485 RESID 78 (D): CA 53.900 53.900 54.486 -0.586 RESID 78 (D): CB 38.605 38.605 41.200 -2.595 RESID 78 (D): H 8.116 8.116 7.787 0.329 RESID 79 (Q): N 116.954 116.954 117.675 -0.721 RESID 79 (Q): HA 4.107 4.107 4.111 -0.004 RESID 79 (Q): C 177.179 177.179 176.279 0.900 RESID 79 (Q): CA 56.684 56.684 58.105 -1.421 RESID 79 (Q): CB 32.030 32.030 28.003 4.027 RESID 79 (Q): H 7.589 7.589 8.370 -0.781 RESID 80 (L): N 114.931 114.931 112.801 2.130 RESID 80 (L): HA 4.279 4.279 4.743 -0.464 RESID 80 (L): C 176.537 176.537 177.006 -0.469 RESID 80 (L): CA 55.009 55.009 54.020 0.989 RESID 80 (L): CB 42.590 42.590 41.550 1.040 RESID 80 (L): H 7.525 7.525 7.405 0.120 RESID 81 (T): N 111.532 111.532 117.482 -5.950 RESID 81 (T): HA 4.798 4.798 3.988 0.810 RESID 81 (T): C 173.632 173.632 174.273 -0.641 RESID 81 (T): CA 58.893 58.893 64.126 -5.233 RESID 81 (T): CB 71.124 71.124 69.294 1.830 RESID 81 (T): H 7.243 7.243 7.404 -0.161 RESID 82 (D): N 121.672 121.672 126.916 -5.244 RESID 82 (D): HA 3.659 3.659 3.840 -0.181 RESID 82 (D): C 177.139 177.139 175.853 1.286 RESID 82 (D): CA 55.090 55.090 55.329 -0.239 RESID 82 (D): CB 40.164 40.164 40.102 0.062 RESID 82 (D): H 8.434 8.434 8.705 -0.271 RESID 83 (Y): N 125.759 125.759 113.112 12.647 RESID 83 (Y): HA 3.536 3.536 4.148 -0.612 RESID 83 (Y): C 175.764 175.764 176.052 -0.288 RESID 83 (Y): CA 59.897 59.897 60.285 -0.388 RESID 83 (Y): CB 37.491 37.491 37.025 0.466 RESID 83 (Y): H 9.623 9.623 7.771 1.852 RESID 84 (C): N 116.406 116.406 118.849 -2.443 RESID 84 (C): HA 4.572 4.572 3.996 0.576 RESID 84 (C): C 170.458 170.458 173.497 -3.039 RESID 84 (C): CA 56.588 56.588 60.810 -4.222 RESID 84 (C): CB 27.649 27.649 28.651 -1.002 RESID 84 (C): H 8.086 8.086 8.137 -0.051 RESID 85 (Q): N 119.803 119.803 122.092 -2.289 RESID 85 (Q): HA 4.958 4.958 4.777 0.181 RESID 85 (Q): CA 53.660 53.660 55.130 -1.470 RESID 85 (Q): CB 28.920 28.920 30.788 -1.868 RESID 85 (Q): H 9.336 9.336 8.166 1.170 RESID 86 (L): N 126.206 126.206 123.799 2.407 RESID 86 (L): HA 6.136 6.136 4.906 1.230 RESID 86 (L): CA 51.761 51.761 54.233 -2.472 RESID 86 (L): CB 43.592 43.592 45.242 -1.650 RESID 86 (L): H 9.550 9.550 8.454 1.096 RESID 87 (Y): N 124.878 124.878 124.883 -0.005 RESID 87 (Y): HA 5.193 5.193 5.065 0.128 RESID 87 (Y): C 173.274 173.274 173.096 0.178 RESID 87 (Y): CA 56.408 56.408 56.219 0.189 RESID 87 (Y): CB 41.175 41.175 42.386 -1.211 RESID 87 (Y): H 9.704 9.704 8.593 1.111 RESID 88 (V): N 128.251 128.251 125.727 2.524 RESID 88 (V): HA 4.738 4.738 4.343 0.395 RESID 88 (V): C 173.695 173.695 174.398 -0.703 RESID 88 (V): CA 60.442 60.442 60.429 0.013 RESID 88 (V): CB 31.882 31.882 33.556 -1.674 RESID 88 (V): H 8.197 8.197 8.228 -0.031 RESID 89 (F): N 125.336 125.336 126.637 -1.301 RESID 89 (F): HA 4.568 4.568 4.942 -0.374 RESID 89 (F): C 175.594 175.594 174.860 0.734 RESID 89 (F): CA 57.083 57.083 56.819 0.264 RESID 89 (F): CB 40.211 40.211 41.040 -0.829 RESID 89 (F): H 8.857 8.857 9.063 -0.206 RESID 90 (Q): N 118.285 118.285 121.113 -2.828 RESID 90 (Q): HA 5.341 5.341 4.739 0.602 RESID 90 (Q): CA 53.230 53.230 52.979 0.251 RESID 90 (Q): CB 31.523 31.523 32.480 -0.957 RESID 90 (Q): H 8.521 8.521 8.028 0.493 RESID 91 (P): HA 4.140 4.140 4.061 0.079 RESID 91 (P): CA 63.355 63.355 63.056 0.299 RESID 91 (P): CB 30.623 30.623 30.009 0.614 RESID 92 (P): C 175.790 175.790 175.906 -0.116 RESID 92 (P): CA 62.085 62.085 62.026 0.059 RESID 93 (N): N 129.941 129.941 119.142 10.799 RESID 93 (N): HA 4.086 4.086 4.460 -0.374 RESID 93 (N): CA 52.760 52.760 51.502 1.258 RESID 93 (N): H 7.895 7.895 8.275 -0.380 RESID 94 (E): N 116.822 116.822 120.135 -3.313 RESID 94 (E): HA 4.768 4.768 3.784 0.984 RESID 94 (E): C 176.472 176.472 176.027 0.445 RESID 94 (E): CA 56.442 56.442 54.724 1.718 RESID 94 (E): H 8.154 8.154 8.377 -0.223 RESID 95 (W): N 117.276 117.276 120.901 -3.625 RESID 95 (W): HA 4.710 4.710 4.495 0.215 RESID 95 (W): C 178.553 178.553 177.056 1.497 RESID 95 (W): CA 57.790 57.790 57.198 0.592 RESID 95 (W): CB 29.392 29.392 26.558 2.834 RESID 95 (W): H 7.443 7.443 6.876 0.567 RESID 96 (H): N 119.616 119.616 114.987 4.629 RESID 96 (H): HA 4.963 4.963 4.365 0.598 RESID 96 (H): C 175.287 175.287 175.129 0.158 RESID 96 (H): CA 53.688 53.688 56.590 -2.902 RESID 96 (H): CB 31.404 31.404 29.575 1.829 RESID 96 (H): H 8.578 8.578 8.700 -0.122 RESID 97 (K): N 124.949 124.949 121.095 3.854 RESID 97 (K): HA 4.530 4.530 4.422 0.108 RESID 97 (K): C 175.296 175.296 175.604 -0.308 RESID 97 (K): CA 54.256 54.256 55.426 -1.170 RESID 97 (K): CB 33.260 33.260 33.500 -0.240 RESID 97 (K): H 8.663 8.663 8.052 0.611 RESID 98 (E): N 122.717 122.717 122.582 0.135 RESID 98 (E): HA 4.773 4.773 4.563 0.210 RESID 98 (E): C 176.262 176.262 175.866 0.396 RESID 98 (E): CA 55.303 55.303 56.351 -1.048 RESID 98 (E): CB 29.037 29.037 30.951 -1.914 RESID 98 (E): H 8.612 8.612 8.535 0.077 RESID 99 (S): N 120.989 120.989 116.405 4.584 RESID 99 (S): HA 4.826 4.826 4.557 0.269 RESID 99 (S): CA 56.283 56.283 58.524 -2.241 RESID 99 (S): CB 66.005 66.005 64.439 1.566 RESID 99 (S): H 8.238 8.238 8.294 -0.056 RESID 100 (Q): N 123.467 123.467 124.436 -0.969 RESID 100 (Q): HA 4.781 4.781 4.495 0.286 RESID 100 (Q): C 175.603 175.603 176.552 -0.949 RESID 100 (Q): CA 54.576 54.576 56.075 -1.500 RESID 100 (Q): H 8.239 8.239 8.767 -0.528 RESID 101 (K): N 119.556 119.556 121.055 -1.499 RESID 101 (K): HA 4.780 4.780 4.342 0.438 RESID 101 (K): C 176.011 176.011 177.241 -1.230 RESID 101 (K): CA 56.113 56.113 56.443 -0.330 RESID 101 (K): CB 33.508 33.508 32.644 0.864 RESID 101 (K): H 7.339 7.339 8.140 -0.801 RESID 102 (E): N 120.280 120.280 120.538 -0.258 RESID 102 (E): HA 4.044 4.044 4.373 -0.329 RESID 102 (E): C 176.058 176.058 174.919 1.139 RESID 102 (E): CA 55.167 55.167 55.926 -0.759 RESID 102 (E): CB 28.974 28.974 30.737 -1.763 RESID 102 (E): H 8.506 8.506 8.041 0.465 RESID 103 (I): N 124.001 124.001 121.753 2.248 RESID 103 (I): HA 3.927 3.927 4.502 -0.575 RESID 103 (I): C 174.491 174.491 174.214 0.277 RESID 103 (I): CA 58.695 58.695 57.394 1.301 RESID 103 (I): CB 37.060 37.060 39.796 -2.736 RESID 103 (I): H 8.547 8.547 8.113 0.434 RESID 105 (P): HA 4.368 4.368 4.330 0.038 RESID 105 (P): C 176.720 176.720 176.673 0.047 RESID 105 (P): CA 61.702 61.702 63.031 -1.329 RESID 105 (P): CB 30.859 30.859 32.138 -1.279 RESID 106 (A): N 125.340 125.340 125.390 -0.050 RESID 106 (A): HA 4.047 4.047 4.288 -0.241 RESID 106 (A): C 177.824 177.824 177.399 0.425 RESID 106 (A): CA 51.771 51.771 51.578 0.193 RESID 106 (A): CB 17.804 17.804 19.611 -1.807 RESID 106 (A): H 8.529 8.529 7.995 0.534 RESID 107 (M): N 119.863 119.863 121.501 -1.638 RESID 107 (M): HA 4.975 4.975 4.706 0.269 RESID 107 (M): C 175.822 175.822 174.949 0.873 RESID 107 (M): CA 52.194 52.194 55.171 -2.977 RESID 107 (M): CB 35.703 35.703 33.924 1.779 RESID 107 (M): H 8.513 8.513 7.882 0.631 RESID 108 (K): N 123.688 123.688 121.420 2.268 RESID 108 (K): HA 4.658 4.658 4.794 -0.136 RESID 108 (K): C 174.241 174.241 174.948 -0.707 RESID 108 (K): CA 54.057 54.057 53.884 0.173 RESID 108 (K): CB 30.358 30.358 32.787 -2.429 RESID 108 (K): H 8.741 8.741 8.374 0.367 N HA C CA CB H RESID 3 (F): 3.528 -0.284 -0.677 -1.110 -0.905 0.888 RESID 4 (L): 8.505 0.961 1.465 -0.174 -0.348 -0.171 RESID 5 (V): 0.397 -0.509 -0.707 -0.292 -0.531 0.219 RESID 6 (Q): -0.250 0.140 0.599 -0.381 -1.232 0.611 RESID 7 (V): -3.844 -0.061 -1.720 -2.036 -1.926 1.382 RESID 8 (A): 0.546 0.868 -0.196 -2.541 -1.040 0.011 RESID 9 (A): -4.879 -1.588 0.480 -0.927 -2.099 -0.231 RESID 10 (D): 2.240 -0.505 ----- 0.691 -0.528 0.029 RESID 11 (I): -0.092 -0.739 ----- 6.724 -6.348 0.683 RESID 12 (F): ----- ----- ----- 1.341 3.884 ----- RESID 13 (N): 7.743 ----- 0.342 -0.587 -0.349 1.098 RESID 14 (N): 0.428 0.129 -0.306 -1.430 -0.486 0.421 RESID 15 (K): -3.229 -0.116 -0.565 -0.958 -2.229 -0.143 RESID 16 (V): 2.327 -0.342 -1.319 -1.548 -1.277 0.486 RESID 17 (N): -2.292 0.384 0.933 -2.724 -1.257 -0.845 RESID 18 (F): 4.391 1.250 0.363 -4.836 -2.636 0.847 RESID 19 (E): -3.364 0.110 -0.382 -1.890 -0.645 -0.183 RESID 20 (L): -1.695 -0.353 0.059 -1.668 -3.471 0.742 RESID 21 (S): -5.870 0.481 -0.302 -2.066 -1.528 -0.525 RESID 22 (F): 0.235 -0.042 -1.654 -0.038 2.166 -0.052 RESID 26 (P): ----- ----- -0.821 -1.287 -0.852 ----- RESID 27 (S): -8.060 -0.115 0.438 -1.316 -2.079 -0.154 RESID 28 (I): -2.394 -0.679 ----- 0.939 -2.442 0.449 RESID 29 (S): -8.265 0.224 0.084 -4.787 1.195 -1.131 RESID 30 (E): 3.137 -0.081 0.634 -0.885 -0.444 0.239 RESID 31 (L): 2.109 -0.270 -0.526 -1.010 -0.676 0.688 RESID 32 (T): 2.234 -0.445 -1.084 1.135 -0.572 0.817 RESID 33 (R): 0.043 0.183 0.895 -0.188 0.450 0.402 RESID 34 (S): 0.046 0.159 ----- -0.027 -0.590 0.470 RESID 35 (A): 0.379 -0.234 -1.009 -0.599 -2.301 0.885 RESID 36 (E): -0.967 0.567 1.723 0.782 ----- 1.246 RESID 37 (T): 3.190 0.090 -0.362 0.297 -0.133 0.839 RESID 38 (A): -0.455 0.275 0.711 -0.648 -1.512 0.367 RESID 39 (F): -0.439 0.168 1.036 1.252 0.550 1.252 RESID 40 (S): 3.104 0.742 0.278 1.493 -0.049 0.812 RESID 41 (N): 4.486 0.117 0.463 -1.518 -3.200 0.317 RESID 42 (E): 3.506 0.358 ----- -0.951 -1.250 0.476 RESID 43 (I): 0.404 0.411 -0.488 2.215 0.384 0.959 RESID 44 (S): -4.698 0.015 0.296 -0.740 -2.345 -0.613 RESID 45 (L): -0.698 -0.002 2.835 0.137 -0.801 0.188 RESID 46 (R): -0.373 0.328 1.233 -3.138 2.871 0.431 RESID 47 (R): -2.947 -0.768 -0.617 0.454 -1.076 -0.533 RESID 48 (P): ----- ----- 0.151 -1.789 -1.249 ----- RESID 49 (D): -1.589 -0.183 -0.168 0.931 -1.716 0.195 RESID 50 (N): -4.538 0.096 0.477 -1.443 -1.968 -0.756 RESID 51 (V): 3.413 -0.153 -1.282 -1.552 0.169 -0.159 RESID 52 (P): ----- -0.978 0.089 -2.726 -3.508 ----- RESID 53 (S): -0.623 0.294 -1.002 0.507 -1.702 0.645 RESID 54 (H): 2.272 0.520 -2.516 -3.391 -0.016 -0.912 RESID 55 (K): -2.710 0.363 -1.095 -2.174 -1.135 0.921 RESID 56 (F): 3.988 -0.361 -0.601 -0.751 -3.864 1.231 RESID 57 (H): 8.132 -0.147 -1.417 -1.082 -0.987 -0.389 RESID 58 (S): -1.109 0.100 1.640 -1.512 -0.790 0.622 RESID 59 (S): -1.629 -0.124 0.126 -1.319 -1.135 0.417 RESID 60 (K): -2.403 -0.114 -0.892 -0.492 -1.659 -0.032 RESID 61 (I): -2.541 0.384 0.436 -0.076 -0.334 0.136 RESID 62 (K): 1.343 0.548 -0.544 -0.874 0.327 0.883 RESID 63 (M): -1.181 0.435 -0.024 -1.722 1.190 0.790 RESID 64 (Y): 0.903 -0.562 0.183 0.200 -4.838 0.002 RESID 65 (D): 4.768 -0.320 0.862 -0.888 -2.483 0.935 RESID 66 (E): 3.117 -0.213 0.679 -1.681 -1.078 -0.060 RESID 67 (E): 1.324 0.000 1.012 -0.957 -0.934 -0.075 RESID 68 (L): 2.221 -0.374 -0.309 -1.285 -0.688 0.282 RESID 69 (N): 1.013 -0.233 ----- -1.427 -2.120 0.267 RESID 70 (K): -2.246 -0.001 ----- -0.903 -0.672 -0.218 RESID 71 (W): -0.727 0.299 0.014 -2.756 -1.260 0.226 RESID 72 (V): -4.567 0.156 1.064 -1.415 -1.811 0.581 RESID 73 (D): -0.559 0.099 ----- 1.502 -2.007 0.513 RESID 74 (L): 5.539 -0.014 -2.043 -1.313 -2.303 0.254 RESID 75 (I): 1.739 0.036 0.441 0.499 0.525 1.162 RESID 76 (R): -0.543 0.205 -0.417 -1.693 1.802 0.347 RESID 77 (E): 0.854 -0.223 1.661 -0.217 -1.731 0.233 RESID 78 (D): -2.302 -0.045 -0.485 -0.586 -2.595 0.329 RESID 79 (Q): -0.721 -0.004 0.900 -1.421 4.027 -0.781 RESID 80 (L): 2.130 -0.464 -0.469 0.989 1.040 0.120 RESID 81 (T): -5.950 0.810 -0.641 -5.233 1.830 -0.161 RESID 82 (D): -5.244 -0.181 1.286 -0.239 0.062 -0.271 RESID 83 (Y): 12.647 -0.612 -0.288 -0.388 0.466 1.852 RESID 84 (C): -2.443 0.576 -3.039 -4.222 -1.002 -0.051 RESID 85 (Q): -2.289 0.181 ----- -1.470 -1.868 1.170 RESID 86 (L): 2.407 1.230 ----- -2.472 -1.650 1.096 RESID 87 (Y): -0.005 0.128 0.178 0.189 -1.211 1.111 RESID 88 (V): 2.524 0.395 -0.703 0.013 -1.674 -0.031 RESID 89 (F): -1.301 -0.374 0.734 0.264 -0.829 -0.206 RESID 90 (Q): -2.828 0.602 ----- 0.251 -0.957 0.493 RESID 91 (P): ----- 0.079 ----- 0.299 0.614 ----- RESID 92 (P): ----- ----- -0.116 0.059 ----- ----- RESID 93 (N): 10.799 -0.374 ----- 1.258 ----- -0.380 RESID 94 (E): -3.313 0.984 0.445 1.718 ----- -0.223 RESID 95 (W): -3.625 0.215 1.497 0.592 2.834 0.567 RESID 96 (H): 4.629 0.598 0.158 -2.902 1.829 -0.122 RESID 97 (K): 3.854 0.108 -0.308 -1.170 -0.240 0.611 RESID 98 (E): 0.135 0.210 0.396 -1.048 -1.914 0.077 RESID 99 (S): 4.584 0.269 ----- -2.241 1.566 -0.056 RESID 100 (Q): -0.969 0.286 -0.949 -1.500 ----- -0.528 RESID 101 (K): -1.499 0.438 -1.230 -0.330 0.864 -0.801 RESID 102 (E): -0.258 -0.329 1.139 -0.759 -1.763 0.465 RESID 103 (I): 2.248 -0.575 0.277 1.301 -2.736 0.434 RESID 105 (P): ----- 0.038 0.047 -1.329 -1.279 ----- RESID 106 (A): -0.050 -0.241 0.425 0.193 -1.807 0.534 RESID 107 (M): -1.638 0.269 0.873 -2.977 1.779 0.631 RESID 108 (K): 2.268 -0.136 -0.707 0.173 -2.429 0.367 DATA CS_STAT_INFO N RMS: 3.614 ppm Count: 96 Average Difference: -0.269 +/- 3.623 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 98 Average Difference: -0.044 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 88 Average Difference: 0.027 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 1.772 ppm Count: 103 Average Difference: 0.771 +/- 1.603 ppm DATA CS_STAT_INFO CB RMS: 1.869 ppm Count: 98 Average Difference: 0.857 +/- 1.670 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 96 Average Difference: -0.289 +/- 0.575 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 123.490 0.358 RESID 2 (A): HA 4.407 4.407 4.430 -0.023 RESID 2 (A): C 175.678 175.678 176.156 -0.478 RESID 2 (A): CA 51.309 51.309 51.150 0.159 RESID 2 (A): CB 19.171 19.171 20.298 -1.127 RESID 2 (A): H 7.914 7.914 8.108 -0.194 RESID 3 (F): N 124.636 124.636 121.205 3.431 RESID 3 (F): HA 4.605 4.605 4.751 -0.146 RESID 3 (F): C 173.742 173.742 174.279 -0.537 RESID 3 (F): CA 56.250 56.250 57.218 -0.968 RESID 3 (F): CB 39.930 39.930 40.783 -0.853 RESID 3 (F): H 9.060 9.060 8.147 0.913 RESID 4 (L): N 130.373 130.373 121.822 8.551 RESID 4 (L): HA 5.622 5.622 4.575 1.047 RESID 4 (L): C 176.580 176.580 175.021 1.559 RESID 4 (L): CA 52.724 52.724 53.275 -0.551 RESID 4 (L): CB 44.199 44.199 44.466 -0.267 RESID 4 (L): H 8.466 8.466 8.436 0.030 RESID 5 (V): N 114.967 114.967 114.477 0.490 RESID 5 (V): HA 4.508 4.508 4.775 -0.267 RESID 5 (V): C 173.306 173.306 174.220 -0.914 RESID 5 (V): CA 59.186 59.186 59.117 0.069 RESID 5 (V): CB 35.148 35.148 35.236 -0.088 RESID 5 (V): H 8.750 8.750 8.372 0.378 RESID 6 (Q): N 122.337 122.337 119.556 2.781 RESID 6 (Q): HA 5.235 5.235 4.905 0.330 RESID 6 (Q): C 175.328 175.328 174.993 0.335 RESID 6 (Q): CA 53.721 53.721 54.364 -0.643 RESID 6 (Q): CB 31.301 31.301 33.007 -1.706 RESID 6 (Q): H 8.596 8.596 7.962 0.634 RESID 7 (V): N 119.805 119.805 119.607 0.198 RESID 7 (V): HA 4.719 4.719 4.634 0.085 RESID 7 (V): C 172.224 172.224 173.707 -1.483 RESID 7 (V): CA 59.154 59.154 61.127 -1.973 RESID 7 (V): CB 33.347 33.347 35.224 -1.877 RESID 7 (V): H 9.634 9.634 8.245 1.389 RESID 8 (A): N 127.863 127.863 127.165 0.698 RESID 8 (A): HA 6.069 6.069 4.974 1.095 RESID 8 (A): C 174.920 174.920 174.636 0.284 RESID 8 (A): CA 48.242 48.242 50.578 -2.337 RESID 8 (A): CB 22.037 22.037 23.033 -0.996 RESID 8 (A): H 8.323 8.323 8.301 0.022 RESID 9 (A): N 115.648 115.648 120.017 -4.369 RESID 9 (A): HA 3.724 3.724 5.062 -1.338 RESID 9 (A): C 175.484 175.484 174.737 0.747 RESID 9 (A): CA 50.127 50.127 50.629 -0.502 RESID 9 (A): CB 20.418 20.418 22.750 -2.332 RESID 9 (A): H 7.931 7.931 7.868 0.063 RESID 10 (D): N 119.695 119.695 119.207 0.488 RESID 10 (D): HA 4.781 4.781 4.920 -0.139 RESID 10 (D): CA 53.559 53.559 53.467 0.092 RESID 10 (D): CB 42.983 42.983 44.493 -1.510 RESID 10 (D): H 7.800 7.800 7.764 0.036 RESID 11 (I): N 119.990 119.990 125.238 -5.248 RESID 11 (I): HA 3.791 3.791 4.566 -0.775 RESID 11 (I): CA 65.694 65.694 60.490 5.204 RESID 11 (I): CB 36.145 36.145 40.141 -3.996 RESID 11 (I): H 8.601 8.601 7.577 1.024 RESID 12 (F): CA 60.254 60.254 61.855 -1.601 RESID 12 (F): CB 40.503 40.503 39.442 1.061 RESID 13 (N): N 126.142 126.142 116.303 9.839 RESID 13 (N): C 173.971 173.971 175.233 -1.262 RESID 13 (N): CA 53.742 53.742 54.957 -1.215 RESID 13 (N): CB 37.740 37.740 39.241 -1.501 RESID 13 (N): H 9.637 9.637 8.678 0.959 RESID 14 (N): N 117.599 117.599 116.296 1.303 RESID 14 (N): HA 5.086 5.086 4.928 0.158 RESID 14 (N): C 172.907 172.907 173.111 -0.204 RESID 14 (N): CA 51.447 51.447 52.766 -1.319 RESID 14 (N): CB 41.145 41.145 42.913 -1.768 RESID 14 (N): H 8.261 8.261 7.867 0.394 RESID 15 (K): N 123.014 123.014 121.596 1.418 RESID 15 (K): HA 4.814 4.814 4.837 -0.023 RESID 15 (K): C 175.216 175.216 175.553 -0.337 RESID 15 (K): CA 54.230 54.230 55.435 -1.205 RESID 15 (K): CB 31.751 31.751 33.496 -1.745 RESID 15 (K): H 8.350 8.350 8.599 -0.249 RESID 16 (V): N 123.989 123.989 121.476 2.513 RESID 16 (V): HA 4.156 4.156 4.406 -0.250 RESID 16 (V): C 173.177 173.177 174.514 -1.337 RESID 16 (V): CA 59.373 59.373 60.632 -1.259 RESID 16 (V): CB 33.186 33.186 33.675 -0.489 RESID 16 (V): H 8.642 8.642 7.790 0.852 RESID 17 (N): N 119.870 119.870 123.070 -3.200 RESID 17 (N): HA 5.476 5.476 5.037 0.439 RESID 17 (N): C 174.527 174.527 173.545 0.982 RESID 17 (N): CA 50.363 50.363 52.970 -2.607 RESID 17 (N): CB 40.665 40.665 41.862 -1.197 RESID 17 (N): H 7.617 7.617 8.111 -0.494 RESID 18 (F): N 126.021 126.021 121.982 4.039 RESID 18 (F): HA 6.173 6.173 4.851 1.322 RESID 18 (F): C 174.816 174.816 174.728 0.088 RESID 18 (F): CA 52.231 52.231 56.490 -4.260 RESID 18 (F): CB 41.159 41.159 43.843 -2.684 RESID 18 (F): H 9.547 9.547 8.730 0.817 RESID 19 (E): N 121.898 121.898 123.060 -1.162 RESID 19 (E): HA 4.649 4.649 4.573 0.076 RESID 19 (E): C 174.617 174.617 175.157 -0.540 RESID 19 (E): CA 53.842 53.842 55.733 -1.891 RESID 19 (E): CB 30.919 30.919 31.485 -0.566 RESID 19 (E): H 8.404 8.404 8.521 -0.117 RESID 20 (L): N 126.961 126.961 127.174 -0.213 RESID 20 (L): HA 4.573 4.573 4.838 -0.266 RESID 20 (L): C 174.463 174.463 174.468 -0.005 RESID 20 (L): CA 52.261 52.261 54.176 -1.915 RESID 20 (L): CB 42.543 42.543 45.615 -3.072 RESID 20 (L): H 9.108 9.108 8.398 0.710 RESID 21 (S): N 113.881 113.881 120.157 -6.276 RESID 21 (S): HA 5.229 5.229 4.679 0.550 RESID 21 (S): C 173.461 173.461 173.584 -0.123 RESID 21 (S): CA 55.146 55.146 57.542 -2.396 RESID 21 (S): CB 64.085 64.085 66.077 -1.992 RESID 21 (S): H 7.709 7.709 8.314 -0.605 RESID 22 (F): N 123.976 123.976 124.143 -0.167 RESID 22 (F): HA 4.996 4.996 4.967 0.029 RESID 22 (F): C 173.453 173.453 174.644 -1.191 RESID 22 (F): CA 54.169 54.169 53.990 0.179 RESID 22 (F): CB 40.912 40.912 38.894 2.018 RESID 22 (F): H 9.126 9.126 9.194 -0.068 RESID 26 (P): C 174.963 174.963 175.619 -0.656 RESID 26 (P): CA 61.148 61.148 62.108 -0.960 RESID 26 (P): CB 30.808 30.808 30.480 0.328 RESID 27 (S): N 110.428 110.428 116.830 -6.402 RESID 27 (S): HA 4.506 4.506 4.518 -0.012 RESID 27 (S): C 175.918 175.918 175.018 0.900 RESID 27 (S): CA 55.568 55.568 56.926 -1.358 RESID 27 (S): CB 63.920 63.920 65.767 -1.847 RESID 27 (S): H 7.741 7.741 7.184 0.557 RESID 28 (I): N 121.549 121.549 123.506 -1.957 RESID 28 (I): HA 3.586 3.586 4.057 -0.471 RESID 28 (I): CA 63.659 63.659 62.862 0.797 RESID 28 (I): CB 34.788 34.788 37.502 -2.714 RESID 28 (I): H 9.182 9.182 8.486 0.696 RESID 29 (S): N 107.809 107.809 115.297 -7.488 RESID 29 (S): HA 4.436 4.436 4.176 0.260 RESID 29 (S): C 176.793 176.793 176.522 0.271 RESID 29 (S): CA 56.264 56.264 60.501 -4.237 RESID 29 (S): CB 63.105 63.105 62.780 0.325 RESID 29 (S): H 7.445 7.445 8.444 -0.999 RESID 30 (E): N 124.633 124.633 121.445 3.188 RESID 30 (E): HA 4.080 4.080 4.176 -0.096 RESID 30 (E): C 179.372 179.372 178.508 0.864 RESID 30 (E): CA 57.998 57.998 58.771 -0.773 RESID 30 (E): CB 28.931 28.931 29.488 -0.557 RESID 30 (E): H 7.890 7.890 7.867 0.023 RESID 31 (L): N 122.222 122.222 120.299 1.923 RESID 31 (L): HA 4.057 4.057 4.242 -0.185 RESID 31 (L): C 177.844 177.844 178.387 -0.543 RESID 31 (L): CA 57.285 57.285 58.421 -1.136 RESID 31 (L): CB 41.171 41.171 41.686 -0.515 RESID 31 (L): H 8.490 8.490 7.812 0.678 RESID 32 (T): N 115.628 115.628 113.092 2.536 RESID 32 (T): HA 3.620 3.620 3.887 -0.267 RESID 32 (T): C 175.673 175.673 176.637 -0.964 RESID 32 (T): CA 67.118 67.118 66.143 0.975 RESID 32 (T): CB 67.904 67.904 68.093 -0.189 RESID 32 (T): H 8.519 8.519 7.701 0.818 RESID 33 (R): N 121.040 121.040 122.079 -1.039 RESID 33 (R): HA 4.278 4.278 4.006 0.272 RESID 33 (R): C 179.408 179.408 177.331 2.077 RESID 33 (R): CA 58.612 58.612 58.900 -0.288 RESID 33 (R): CB 29.372 29.372 29.409 -0.037 RESID 33 (R): H 8.052 8.052 7.568 0.484 RESID 34 (S): N 115.412 115.412 113.830 1.582 RESID 34 (S): HA 4.255 4.255 4.077 0.178 RESID 34 (S): CA 61.152 61.152 61.276 -0.124 RESID 34 (S): CB 62.359 62.359 63.283 -0.924 RESID 34 (S): H 8.112 8.112 7.581 0.531 RESID 35 (A): N 124.071 124.071 123.530 0.541 RESID 35 (A): HA 3.687 3.687 3.854 -0.167 RESID 35 (A): C 177.713 177.713 178.730 -1.017 RESID 35 (A): CA 54.325 54.325 54.774 -0.449 RESID 35 (A): CB 16.006 16.006 18.277 -2.271 RESID 35 (A): H 8.728 8.728 7.886 0.842 RESID 36 (E): N 116.036 116.036 116.767 -0.731 RESID 36 (E): HA 3.855 3.855 3.390 0.465 RESID 36 (E): C 180.382 180.382 179.019 1.363 RESID 36 (E): CA 59.651 59.651 59.067 0.584 RESID 36 (E): H 8.981 8.981 7.714 1.267 RESID 37 (T): N 118.853 118.853 111.398 7.455 RESID 37 (T): HA 3.943 3.943 3.848 0.095 RESID 37 (T): C 175.199 175.199 175.703 -0.504 RESID 37 (T): CA 66.141 66.141 64.952 1.189 RESID 37 (T): CB 67.965 67.965 68.392 -0.427 RESID 37 (T): H 8.317 8.317 7.317 1.000 RESID 38 (A): N 123.902 123.902 125.127 -1.225 RESID 38 (A): HA 3.959 3.959 3.604 0.355 RESID 38 (A): C 180.402 180.402 179.673 0.729 RESID 38 (A): CA 54.058 54.058 54.604 -0.546 RESID 38 (A): CB 16.346 16.346 17.984 -1.638 RESID 38 (A): H 7.567 7.567 7.008 0.559 RESID 39 (F): N 114.925 114.925 115.360 -0.435 RESID 39 (F): HA 4.416 4.416 4.303 0.113 RESID 39 (F): C 179.142 179.142 177.940 1.202 RESID 39 (F): CA 59.045 59.045 57.751 1.294 RESID 39 (F): CB 38.009 38.009 37.282 0.727 RESID 39 (F): H 8.508 8.508 7.381 1.127 RESID 40 (S): N 118.703 118.703 115.905 2.798 RESID 40 (S): HA 4.388 4.388 3.720 0.668 RESID 40 (S): C 176.669 176.669 175.862 0.807 RESID 40 (S): CA 62.659 62.659 61.487 1.172 RESID 40 (S): CB 61.809 61.809 62.251 -0.442 RESID 40 (S): H 8.736 8.736 7.787 0.949 RESID 41 (N): N 124.178 124.178 120.136 4.042 RESID 41 (N): HA 4.511 4.511 4.419 0.092 RESID 41 (N): C 177.569 177.569 177.769 -0.200 RESID 41 (N): CA 54.704 54.704 55.941 -1.237 RESID 41 (N): CB 35.564 35.564 38.354 -2.790 RESID 41 (N): H 8.303 8.303 7.815 0.488 RESID 42 (E): N 124.062 124.062 121.362 2.700 RESID 42 (E): HA 4.500 4.500 4.143 0.357 RESID 42 (E): CA 58.133 58.133 59.096 -0.963 RESID 42 (E): CB 28.179 28.179 29.870 -1.691 RESID 42 (E): H 8.026 8.026 7.572 0.454 RESID 43 (I): N 119.669 119.669 119.276 0.393 RESID 43 (I): HA 4.314 4.314 3.894 0.420 RESID 43 (I): C 177.564 177.564 178.262 -0.698 RESID 43 (I): CA 65.865 65.865 63.775 2.090 RESID 43 (I): CB 37.377 37.377 36.913 0.464 RESID 43 (I): H 8.592 8.592 7.807 0.785 RESID 44 (S): N 112.036 112.036 116.192 -4.156 RESID 44 (S): HA 4.144 4.144 4.084 0.060 RESID 44 (S): C 176.824 176.824 176.487 0.337 RESID 44 (S): CA 60.378 60.378 61.693 -1.315 RESID 44 (S): CB 60.909 60.909 62.837 -1.928 RESID 44 (S): H 7.747 7.747 8.366 -0.619 RESID 45 (L): N 119.868 119.868 121.371 -1.503 RESID 45 (L): HA 4.217 4.217 4.084 0.133 RESID 45 (L): C 179.322 179.322 178.262 1.060 RESID 45 (L): CA 56.083 56.083 56.570 -0.487 RESID 45 (L): CB 41.754 41.754 41.915 -0.161 RESID 45 (L): H 7.751 7.751 7.334 0.417 RESID 46 (R): N 115.109 115.109 118.464 -3.355 RESID 46 (R): HA 4.428 4.428 4.008 0.420 RESID 46 (R): C 176.822 176.822 176.784 0.038 RESID 46 (R): CA 53.391 53.391 57.798 -4.407 RESID 46 (R): CB 30.594 30.594 29.938 0.656 RESID 46 (R): H 7.953 7.953 7.648 0.305 RESID 47 (R): N 122.194 122.194 119.587 2.607 RESID 47 (R): HA 3.902 3.902 4.712 -0.810 RESID 47 (R): C 173.997 173.997 174.999 -1.002 RESID 47 (R): CA 53.940 53.940 53.838 0.102 RESID 47 (R): CB 29.566 29.566 30.580 -1.014 RESID 47 (R): H 7.843 7.843 8.264 -0.421 RESID 48 (P): C 176.662 176.662 176.271 0.391 RESID 48 (P): CA 60.928 60.928 62.889 -1.961 RESID 48 (P): CB 30.997 30.997 31.645 -0.648 RESID 49 (D): N 118.162 118.162 119.570 -1.408 RESID 49 (D): HA 4.230 4.230 4.521 -0.291 RESID 49 (D): C 176.693 176.693 176.697 -0.004 RESID 49 (D): CA 55.636 55.636 54.150 1.486 RESID 49 (D): CB 39.963 39.963 40.100 -0.137 RESID 49 (D): H 8.392 8.392 8.116 0.276 RESID 50 (N): N 112.476 112.476 115.796 -3.320 RESID 50 (N): HA 4.541 4.541 4.423 0.118 RESID 50 (N): C 174.429 174.429 174.688 -0.259 RESID 50 (N): CA 51.990 51.990 54.128 -2.138 RESID 50 (N): CB 36.092 36.092 38.077 -1.985 RESID 50 (N): H 8.063 8.063 8.622 -0.559 RESID 51 (V): N 124.117 124.117 118.585 5.532 RESID 51 (V): HA 4.221 4.221 4.564 -0.343 RESID 51 (V): C 172.818 172.818 174.029 -1.211 RESID 51 (V): CA 58.169 58.169 59.110 -0.941 RESID 51 (V): CB 32.679 32.679 32.339 0.340 RESID 51 (V): H 7.481 7.481 7.480 0.001 RESID 52 (P): HA 3.766 3.766 4.745 -0.979 RESID 52 (P): C 176.467 176.467 175.781 0.686 RESID 52 (P): CA 60.048 60.048 62.586 -2.538 RESID 52 (P): CB 29.084 29.084 33.178 -4.094 RESID 53 (S): N 116.636 116.636 115.044 1.592 RESID 53 (S): HA 4.766 4.766 4.385 0.381 RESID 53 (S): C 173.891 173.891 172.721 1.170 RESID 53 (S): CA 58.770 58.770 58.007 0.763 RESID 53 (S): CB 62.327 62.327 63.660 -1.333 RESID 53 (S): H 8.633 8.633 8.476 0.157 RESID 54 (H): N 120.570 120.570 118.680 1.890 RESID 54 (H): HA 4.838 4.838 4.472 0.366 RESID 54 (H): C 172.328 172.328 173.837 -1.509 RESID 54 (H): CA 54.734 54.734 56.131 -1.397 RESID 54 (H): CB 28.633 28.633 29.869 -1.236 RESID 54 (H): H 7.535 7.535 7.970 -0.435 RESID 55 (K): N 118.551 118.551 121.132 -2.581 RESID 55 (K): HA 4.407 4.407 4.372 0.035 RESID 55 (K): C 174.168 174.168 176.852 -2.684 RESID 55 (K): CA 53.348 53.348 55.638 -2.290 RESID 55 (K): CB 33.649 33.649 32.811 0.838 RESID 55 (K): H 8.705 8.705 8.517 0.188 RESID 56 (F): N 124.637 124.637 120.550 4.087 RESID 56 (F): HA 4.616 4.616 5.036 -0.420 RESID 56 (F): C 174.223 174.223 174.541 -0.318 RESID 56 (F): CA 56.190 56.190 57.053 -0.863 RESID 56 (F): CB 36.387 36.387 39.964 -3.577 RESID 56 (F): H 8.945 8.945 7.411 1.534 RESID 57 (H): N 127.585 127.585 123.620 3.965 RESID 57 (H): HA 4.794 4.794 4.865 -0.071 RESID 57 (H): C 172.694 172.694 174.276 -1.582 RESID 57 (H): CA 53.483 53.483 55.608 -2.125 RESID 57 (H): CB 30.798 30.798 33.121 -2.323 RESID 57 (H): H 7.867 7.867 8.755 -0.888 RESID 58 (S): N 117.490 117.490 117.604 -0.114 RESID 58 (S): HA 4.780 4.780 4.722 0.058 RESID 58 (S): C 176.131 176.131 174.584 1.547 RESID 58 (S): CA 57.243 57.243 58.333 -1.089 RESID 58 (S): CB 63.583 63.583 64.018 -0.435 RESID 58 (S): H 9.345 9.345 8.290 1.055 RESID 59 (S): N 120.126 120.126 123.399 -3.273 RESID 59 (S): HA 4.590 4.590 4.750 -0.160 RESID 59 (S): C 174.912 174.912 174.913 -0.001 RESID 59 (S): CA 56.885 56.885 58.714 -1.829 RESID 59 (S): CB 63.075 63.075 63.999 -0.924 RESID 59 (S): H 9.370 9.370 9.004 0.366 RESID 60 (K): N 120.064 120.064 122.501 -2.437 RESID 60 (K): HA 4.555 4.555 4.765 -0.210 RESID 60 (K): C 173.472 173.472 174.579 -1.107 RESID 60 (K): CA 55.235 55.235 55.724 -0.489 RESID 60 (K): CB 33.127 33.127 34.404 -1.277 RESID 60 (K): H 7.555 7.555 7.753 -0.198 RESID 61 (I): N 121.990 121.990 124.516 -2.526 RESID 61 (I): HA 5.296 5.296 5.112 0.184 RESID 61 (I): C 175.756 175.756 175.613 0.143 RESID 61 (I): CA 60.014 60.014 60.075 -0.062 RESID 61 (I): CB 39.800 39.800 40.288 -0.488 RESID 61 (I): H 8.841 8.841 8.794 0.047 RESID 62 (K): N 124.817 124.817 123.865 0.952 RESID 62 (K): HA 5.598 5.598 5.061 0.537 RESID 62 (K): C 174.282 174.282 174.680 -0.398 RESID 62 (K): CA 53.515 53.515 54.518 -1.003 RESID 62 (K): CB 36.751 36.751 36.814 -0.063 RESID 62 (K): H 9.530 9.530 8.608 0.922 RESID 63 (M): N 121.957 121.957 122.352 -0.395 RESID 63 (M): HA 5.587 5.587 4.912 0.675 RESID 63 (M): C 174.111 174.111 173.964 0.147 RESID 63 (M): CA 52.843 52.843 54.606 -1.763 RESID 63 (M): CB 37.451 37.451 35.671 1.780 RESID 63 (M): H 10.034 10.034 9.090 0.944 RESID 64 (Y): N 129.415 129.415 128.573 0.842 RESID 64 (Y): HA 3.674 3.674 4.304 -0.630 RESID 64 (Y): C 173.302 173.302 172.917 0.385 RESID 64 (Y): CA 57.562 57.562 57.000 0.562 RESID 64 (Y): CB 35.197 35.197 40.225 -5.028 RESID 64 (Y): H 8.714 8.714 9.030 -0.316 RESID 65 (D): N 131.284 131.284 127.294 3.990 RESID 65 (D): HA 4.521 4.521 4.822 -0.300 RESID 65 (D): C 176.009 176.009 175.292 0.717 RESID 65 (D): CA 52.015 52.015 52.551 -0.536 RESID 65 (D): CB 41.323 41.323 43.469 -2.146 RESID 65 (D): H 8.250 8.250 7.284 0.966 RESID 66 (E): N 125.474 125.474 121.292 4.182 RESID 66 (E): HA 3.740 3.740 3.904 -0.164 RESID 66 (E): C 177.495 177.495 176.539 0.956 RESID 66 (E): CA 57.272 57.272 58.374 -1.102 RESID 66 (E): CB 28.770 28.770 29.518 -0.748 RESID 66 (E): H 8.608 8.608 8.671 -0.063 RESID 67 (E): N 119.296 119.296 119.598 -0.302 RESID 67 (E): HA 4.121 4.121 4.127 -0.006 RESID 67 (E): C 178.509 178.509 177.477 1.032 RESID 67 (E): CA 57.122 57.122 57.944 -0.822 RESID 67 (E): CB 28.452 28.452 29.675 -1.223 RESID 67 (E): H 8.264 8.264 8.251 0.013 RESID 68 (L): N 117.038 117.038 114.900 2.138 RESID 68 (L): HA 4.174 4.174 4.558 -0.384 RESID 68 (L): C 176.938 176.938 177.531 -0.593 RESID 68 (L): CA 53.174 53.174 54.529 -1.355 RESID 68 (L): CB 41.976 41.976 42.909 -0.933 RESID 68 (L): H 7.775 7.775 7.540 0.235 RESID 69 (N): N 117.375 117.375 116.903 0.472 RESID 69 (N): HA 3.943 3.943 4.151 -0.208 RESID 69 (N): CA 53.100 53.100 54.614 -1.514 RESID 69 (N): CB 35.740 35.740 37.830 -2.090 RESID 69 (N): H 8.171 8.171 7.922 0.249 RESID 70 (K): N 113.681 113.681 117.221 -3.540 RESID 70 (K): HA 4.620 4.620 4.670 -0.050 RESID 70 (K): CA 53.634 53.634 54.629 -0.995 RESID 70 (K): CB 35.736 35.736 36.111 -0.375 RESID 70 (K): H 7.009 7.009 7.305 -0.296 RESID 71 (W): N 121.885 121.885 122.633 -0.748 RESID 71 (W): HA 5.139 5.139 4.868 0.271 RESID 71 (W): C 176.785 176.785 177.040 -0.255 RESID 71 (W): CA 55.751 55.751 58.495 -2.744 RESID 71 (W): CB 28.924 28.924 30.066 -1.142 RESID 71 (W): H 8.783 8.783 8.633 0.150 RESID 72 (V): N 118.730 118.730 122.645 -3.915 RESID 72 (V): HA 4.903 4.903 4.803 0.100 RESID 72 (V): C 175.439 175.439 174.469 0.970 RESID 72 (V): CA 57.816 57.816 59.455 -1.639 RESID 72 (V): CB 34.216 34.216 35.659 -1.443 RESID 72 (V): H 9.692 9.692 9.088 0.604 RESID 73 (D): N 123.194 123.194 124.042 -0.848 RESID 73 (D): HA 4.749 4.749 4.689 0.060 RESID 73 (D): CA 55.429 55.429 53.788 1.641 RESID 73 (D): CB 39.838 39.838 41.869 -2.031 RESID 73 (D): H 8.848 8.848 8.356 0.492 RESID 74 (L): N 125.684 125.684 123.135 2.549 RESID 74 (L): HA 4.535 4.535 4.502 0.033 RESID 74 (L): C 174.390 174.390 176.137 -1.747 RESID 74 (L): CA 53.685 53.685 55.221 -1.536 RESID 74 (L): CB 40.346 40.346 42.156 -1.810 RESID 74 (L): H 8.676 8.676 8.563 0.113 RESID 75 (I): N 125.355 125.355 125.092 0.263 RESID 75 (I): HA 4.511 4.511 4.448 0.063 RESID 75 (I): C 175.804 175.804 175.350 0.454 RESID 75 (I): CA 60.045 60.045 60.062 -0.017 RESID 75 (I): CB 39.599 39.599 38.436 1.163 RESID 75 (I): H 9.536 9.536 8.327 1.209 RESID 76 (R): N 120.539 120.539 121.305 -0.766 RESID 76 (R): HA 4.757 4.757 4.542 0.215 RESID 76 (R): C 176.334 176.334 175.517 0.817 RESID 76 (R): CA 54.003 54.003 55.807 -1.804 RESID 76 (R): CB 33.792 33.792 31.723 2.069 RESID 76 (R): H 8.727 8.727 8.540 0.187 RESID 77 (E): N 122.107 122.107 117.676 4.431 RESID 77 (E): HA 3.829 3.829 3.933 -0.104 RESID 77 (E): C 177.281 177.281 175.634 1.647 RESID 77 (E): CA 58.665 58.665 58.745 -0.080 RESID 77 (E): CB 27.456 27.456 28.901 -1.445 RESID 77 (E): H 9.306 9.306 8.980 0.326 RESID 78 (D): N 115.471 115.471 117.461 -1.990 RESID 78 (D): HA 4.787 4.787 4.721 0.066 RESID 78 (D): C 176.922 176.922 177.366 -0.444 RESID 78 (D): CA 53.900 53.900 54.192 -0.292 RESID 78 (D): CB 38.605 38.605 40.885 -2.280 RESID 78 (D): H 8.116 8.116 8.359 -0.243 RESID 79 (Q): N 116.954 116.954 118.669 -1.715 RESID 79 (Q): HA 4.107 4.107 4.136 -0.029 RESID 79 (Q): C 177.179 177.179 176.195 0.984 RESID 79 (Q): CA 56.684 56.684 58.063 -1.379 RESID 79 (Q): CB 32.030 32.030 27.660 4.370 RESID 79 (Q): H 7.589 7.589 8.438 -0.849 RESID 80 (L): N 114.931 114.931 114.425 0.506 RESID 80 (L): HA 4.279 4.279 4.691 -0.412 RESID 80 (L): C 176.537 176.537 177.532 -0.995 RESID 80 (L): CA 55.009 55.009 53.988 1.021 RESID 80 (L): CB 42.590 42.590 41.816 0.774 RESID 80 (L): H 7.525 7.525 7.560 -0.035 RESID 81 (T): N 111.532 111.532 114.706 -3.174 RESID 81 (T): HA 4.798 4.798 3.803 0.995 RESID 81 (T): C 173.632 173.632 175.023 -1.391 RESID 81 (T): CA 58.893 58.893 64.894 -6.000 RESID 81 (T): CB 71.124 71.124 68.829 2.295 RESID 81 (T): H 7.243 7.243 7.688 -0.445 RESID 82 (D): N 121.672 121.672 120.501 1.171 RESID 82 (D): HA 3.659 3.659 4.606 -0.947 RESID 82 (D): C 177.139 177.139 174.852 2.287 RESID 82 (D): CA 55.090 55.090 54.703 0.387 RESID 82 (D): CB 40.164 40.164 41.701 -1.537 RESID 82 (D): H 8.434 8.434 7.572 0.862 RESID 83 (Y): N 125.759 125.759 118.908 6.851 RESID 83 (Y): HA 3.536 3.536 4.288 -0.752 RESID 83 (Y): C 175.764 175.764 175.848 -0.084 RESID 83 (Y): CA 59.897 59.897 58.190 1.708 RESID 83 (Y): CB 37.491 37.491 35.718 1.773 RESID 83 (Y): H 9.623 9.623 8.141 1.482 RESID 84 (C): N 116.406 116.406 118.372 -1.966 RESID 84 (C): HA 4.572 4.572 4.304 0.268 RESID 84 (C): C 170.458 170.458 174.754 -4.296 RESID 84 (C): CA 56.588 56.588 60.605 -4.017 RESID 84 (C): CB 27.649 27.649 27.840 -0.191 RESID 84 (C): H 8.086 8.086 7.985 0.101 RESID 85 (Q): N 119.803 119.803 125.369 -5.566 RESID 85 (Q): HA 4.958 4.958 4.669 0.289 RESID 85 (Q): CA 53.660 53.660 54.624 -0.964 RESID 85 (Q): CB 28.920 28.920 30.871 -1.951 RESID 85 (Q): H 9.336 9.336 8.357 0.979 RESID 86 (L): N 126.206 126.206 127.781 -1.575 RESID 86 (L): HA 6.136 6.136 4.846 1.290 RESID 86 (L): CA 51.761 51.761 54.002 -2.241 RESID 86 (L): CB 43.592 43.592 44.628 -1.036 RESID 86 (L): H 9.550 9.550 8.359 1.191 RESID 87 (Y): N 124.878 124.878 124.875 0.003 RESID 87 (Y): HA 5.193 5.193 4.924 0.269 RESID 87 (Y): C 173.274 173.274 173.361 -0.087 RESID 87 (Y): CA 56.408 56.408 56.837 -0.429 RESID 87 (Y): CB 41.175 41.175 42.421 -1.246 RESID 87 (Y): H 9.704 9.704 8.457 1.247 RESID 88 (V): N 128.251 128.251 125.405 2.846 RESID 88 (V): HA 4.738 4.738 4.647 0.091 RESID 88 (V): C 173.695 173.695 174.657 -0.962 RESID 88 (V): CA 60.442 60.442 60.362 0.080 RESID 88 (V): CB 31.882 31.882 33.700 -1.818 RESID 88 (V): H 8.197 8.197 8.097 0.100 RESID 89 (F): N 125.336 125.336 127.276 -1.940 RESID 89 (F): HA 4.568 4.568 4.853 -0.285 RESID 89 (F): C 175.594 175.594 174.889 0.705 RESID 89 (F): CA 57.083 57.083 57.653 -0.570 RESID 89 (F): CB 40.211 40.211 40.760 -0.549 RESID 89 (F): H 8.857 8.857 9.178 -0.321 RESID 90 (Q): N 118.285 118.285 122.102 -3.817 RESID 90 (Q): HA 5.341 5.341 5.045 0.296 RESID 90 (Q): CA 53.230 53.230 52.667 0.563 RESID 90 (Q): CB 31.523 31.523 32.410 -0.887 RESID 90 (Q): H 8.521 8.521 8.181 0.340 RESID 91 (P): HA 4.140 4.140 4.574 -0.434 RESID 91 (P): CA 63.355 63.355 61.818 1.537 RESID 91 (P): CB 30.623 30.623 30.722 -0.099 RESID 92 (P): C 175.790 175.790 175.742 0.048 RESID 92 (P): CA 62.085 62.085 62.656 -0.571 RESID 93 (N): N 129.941 129.941 117.678 12.263 RESID 93 (N): HA 4.086 4.086 4.736 -0.650 RESID 93 (N): CA 52.760 52.760 52.906 -0.146 RESID 93 (N): H 7.895 7.895 8.824 -0.929 RESID 94 (E): N 116.822 116.822 119.328 -2.506 RESID 94 (E): HA 4.768 4.768 4.229 0.539 RESID 94 (E): C 176.472 176.472 174.814 1.658 RESID 94 (E): CA 56.442 56.442 56.110 0.332 RESID 94 (E): H 8.154 8.154 8.062 0.092 RESID 95 (W): N 117.276 117.276 120.577 -3.301 RESID 95 (W): HA 4.710 4.710 4.305 0.405 RESID 95 (W): C 178.553 178.553 176.692 1.861 RESID 95 (W): CA 57.790 57.790 57.377 0.413 RESID 95 (W): CB 29.392 29.392 27.843 1.549 RESID 95 (W): H 7.443 7.443 7.317 0.126 RESID 96 (H): N 119.616 119.616 115.432 4.184 RESID 96 (H): HA 4.963 4.963 4.631 0.332 RESID 96 (H): C 175.287 175.287 175.194 0.093 RESID 96 (H): CA 53.688 53.688 55.775 -2.087 RESID 96 (H): CB 31.404 31.404 29.331 2.073 RESID 96 (H): H 8.578 8.578 7.873 0.705 RESID 97 (K): N 124.949 124.949 121.716 3.233 RESID 97 (K): HA 4.530 4.530 4.432 0.098 RESID 97 (K): C 175.296 175.296 176.535 -1.239 RESID 97 (K): CA 54.256 54.256 56.509 -2.253 RESID 97 (K): CB 33.260 33.260 32.919 0.341 RESID 97 (K): H 8.663 8.663 7.804 0.859 RESID 98 (E): N 122.717 122.717 123.268 -0.551 RESID 98 (E): HA 4.773 4.773 4.556 0.217 RESID 98 (E): C 176.262 176.262 176.598 -0.336 RESID 98 (E): CA 55.303 55.303 55.865 -0.562 RESID 98 (E): CB 29.037 29.037 31.190 -2.153 RESID 98 (E): H 8.612 8.612 8.569 0.043 RESID 99 (S): N 120.989 120.989 117.629 3.360 RESID 99 (S): HA 4.826 4.826 4.562 0.264 RESID 99 (S): CA 56.283 56.283 57.839 -1.556 RESID 99 (S): CB 66.005 66.005 64.331 1.674 RESID 99 (S): H 8.238 8.238 8.390 -0.152 RESID 100 (Q): N 123.467 123.467 120.306 3.161 RESID 100 (Q): HA 4.781 4.781 4.360 0.421 RESID 100 (Q): C 175.603 175.603 175.733 -0.130 RESID 100 (Q): CA 54.576 54.576 56.002 -1.426 RESID 100 (Q): H 8.239 8.239 8.296 -0.057 RESID 101 (K): N 119.556 119.556 122.697 -3.141 RESID 101 (K): HA 4.780 4.780 4.200 0.580 RESID 101 (K): C 176.011 176.011 176.059 -0.048 RESID 101 (K): CA 56.113 56.113 56.953 -0.840 RESID 101 (K): CB 33.508 33.508 32.880 0.628 RESID 101 (K): H 7.339 7.339 8.252 -0.913 RESID 102 (E): N 120.280 120.280 119.252 1.028 RESID 102 (E): HA 4.044 4.044 4.055 -0.011 RESID 102 (E): C 176.058 176.058 175.396 0.662 RESID 102 (E): CA 55.167 55.167 56.929 -1.762 RESID 102 (E): CB 28.974 28.974 28.729 0.246 RESID 102 (E): H 8.506 8.506 8.646 -0.140 RESID 103 (I): N 124.001 124.001 118.225 5.776 RESID 103 (I): HA 3.927 3.927 4.596 -0.669 RESID 103 (I): C 174.491 174.491 173.704 0.787 RESID 103 (I): CA 58.695 58.695 57.797 0.898 RESID 103 (I): CB 37.060 37.060 38.224 -1.164 RESID 103 (I): H 8.547 8.547 8.047 0.500 RESID 105 (P): HA 4.368 4.368 4.258 0.110 RESID 105 (P): C 176.720 176.720 175.737 0.983 RESID 105 (P): CA 61.702 61.702 62.364 -0.662 RESID 105 (P): CB 30.859 30.859 32.004 -1.145 RESID 106 (A): N 125.340 125.340 125.532 -0.192 RESID 106 (A): HA 4.047 4.047 4.248 -0.201 RESID 106 (A): C 177.824 177.824 176.850 0.974 RESID 106 (A): CA 51.771 51.771 52.146 -0.375 RESID 106 (A): CB 17.804 17.804 19.670 -1.866 RESID 106 (A): H 8.529 8.529 7.891 0.638 RESID 107 (M): N 119.863 119.863 119.712 0.151 RESID 107 (M): HA 4.975 4.975 4.625 0.350 RESID 107 (M): C 175.822 175.822 176.096 -0.274 RESID 107 (M): CA 52.194 52.194 54.602 -2.408 RESID 107 (M): CB 35.703 35.703 37.077 -1.374 RESID 107 (M): H 8.513 8.513 8.192 0.321 RESID 108 (K): N 123.688 123.688 124.367 -0.679 RESID 108 (K): HA 4.658 4.658 4.456 0.202 RESID 108 (K): C 174.241 174.241 176.086 -1.845 RESID 108 (K): CA 54.057 54.057 55.577 -1.520 RESID 108 (K): CB 30.358 30.358 31.503 -1.145 RESID 108 (K): H 8.741 8.741 8.668 0.073 N HA C CA CB H RESID 3 (F): 3.431 -0.146 -0.537 -0.968 -0.853 0.913 RESID 4 (L): 8.551 1.047 1.559 -0.551 -0.267 0.030 RESID 5 (V): 0.490 -0.267 -0.914 0.069 -0.088 0.378 RESID 6 (Q): 2.781 0.330 0.335 -0.643 -1.706 0.634 RESID 7 (V): 0.198 0.085 -1.483 -1.973 -1.877 1.389 RESID 8 (A): 0.698 1.095 0.284 -2.337 -0.996 0.022 RESID 9 (A): -4.369 -1.338 0.747 -0.502 -2.332 0.063 RESID 10 (D): 0.488 -0.139 ----- 0.092 -1.510 0.036 RESID 11 (I): -5.248 -0.775 ----- 5.204 -3.996 1.024 RESID 12 (F): ----- ----- ----- -1.601 1.061 ----- RESID 13 (N): 9.839 ----- -1.262 -1.215 -1.501 0.959 RESID 14 (N): 1.303 0.158 -0.204 -1.319 -1.768 0.394 RESID 15 (K): 1.418 -0.023 -0.337 -1.205 -1.745 -0.249 RESID 16 (V): 2.513 -0.250 -1.337 -1.259 -0.489 0.852 RESID 17 (N): -3.200 0.439 0.982 -2.607 -1.197 -0.494 RESID 18 (F): 4.039 1.322 0.088 -4.260 -2.684 0.817 RESID 19 (E): -1.162 0.076 -0.540 -1.891 -0.566 -0.117 RESID 20 (L): -0.213 -0.266 -0.005 -1.915 -3.072 0.710 RESID 21 (S): -6.276 0.550 -0.123 -2.396 -1.992 -0.605 RESID 22 (F): -0.167 0.029 -1.191 0.179 2.018 -0.068 RESID 26 (P): ----- ----- -0.656 -0.960 0.328 ----- RESID 27 (S): -6.402 -0.012 0.900 -1.358 -1.847 0.557 RESID 28 (I): -1.957 -0.471 ----- 0.797 -2.714 0.696 RESID 29 (S): -7.488 0.260 0.271 -4.237 0.325 -0.999 RESID 30 (E): 3.188 -0.096 0.864 -0.773 -0.557 0.023 RESID 31 (L): 1.923 -0.185 -0.543 -1.136 -0.515 0.678 RESID 32 (T): 2.536 -0.267 -0.964 0.975 -0.189 0.818 RESID 33 (R): -1.039 0.272 2.077 -0.288 -0.037 0.484 RESID 34 (S): 1.582 0.178 ----- -0.124 -0.924 0.531 RESID 35 (A): 0.541 -0.167 -1.017 -0.449 -2.271 0.842 RESID 36 (E): -0.731 0.465 1.363 0.584 ----- 1.267 RESID 37 (T): 7.455 0.095 -0.504 1.189 -0.427 1.000 RESID 38 (A): -1.225 0.355 0.729 -0.546 -1.638 0.559 RESID 39 (F): -0.435 0.113 1.202 1.294 0.727 1.127 RESID 40 (S): 2.798 0.668 0.807 1.172 -0.442 0.949 RESID 41 (N): 4.042 0.092 -0.200 -1.237 -2.790 0.488 RESID 42 (E): 2.700 0.357 ----- -0.963 -1.691 0.454 RESID 43 (I): 0.393 0.420 -0.698 2.090 0.464 0.785 RESID 44 (S): -4.156 0.060 0.337 -1.315 -1.928 -0.619 RESID 45 (L): -1.503 0.133 1.060 -0.487 -0.161 0.417 RESID 46 (R): -3.355 0.420 0.038 -4.407 0.656 0.305 RESID 47 (R): 2.607 -0.810 -1.002 0.102 -1.014 -0.421 RESID 48 (P): ----- ----- 0.391 -1.961 -0.648 ----- RESID 49 (D): -1.408 -0.291 -0.004 1.486 -0.137 0.276 RESID 50 (N): -3.320 0.118 -0.259 -2.138 -1.985 -0.559 RESID 51 (V): 5.532 -0.343 -1.211 -0.941 0.340 0.001 RESID 52 (P): ----- -0.979 0.686 -2.538 -4.094 ----- RESID 53 (S): 1.592 0.381 1.170 0.763 -1.333 0.157 RESID 54 (H): 1.890 0.366 -1.509 -1.397 -1.236 -0.435 RESID 55 (K): -2.581 0.035 -2.684 -2.290 0.838 0.188 RESID 56 (F): 4.087 -0.420 -0.318 -0.863 -3.577 1.534 RESID 57 (H): 3.965 -0.071 -1.582 -2.125 -2.323 -0.888 RESID 58 (S): -0.114 0.058 1.547 -1.089 -0.435 1.055 RESID 59 (S): -3.273 -0.160 -0.001 -1.829 -0.924 0.366 RESID 60 (K): -2.437 -0.210 -1.107 -0.489 -1.277 -0.198 RESID 61 (I): -2.526 0.184 0.143 -0.062 -0.488 0.047 RESID 62 (K): 0.952 0.537 -0.398 -1.003 -0.063 0.922 RESID 63 (M): -0.395 0.675 0.147 -1.763 1.780 0.944 RESID 64 (Y): 0.842 -0.630 0.385 0.562 -5.028 -0.316 RESID 65 (D): 3.990 -0.300 0.717 -0.536 -2.146 0.966 RESID 66 (E): 4.182 -0.164 0.956 -1.102 -0.748 -0.063 RESID 67 (E): -0.302 -0.006 1.032 -0.822 -1.223 0.013 RESID 68 (L): 2.138 -0.384 -0.593 -1.355 -0.933 0.235 RESID 69 (N): 0.472 -0.208 ----- -1.514 -2.090 0.249 RESID 70 (K): -3.540 -0.050 ----- -0.995 -0.375 -0.296 RESID 71 (W): -0.748 0.271 -0.255 -2.744 -1.142 0.150 RESID 72 (V): -3.915 0.100 0.970 -1.639 -1.443 0.604 RESID 73 (D): -0.848 0.060 ----- 1.641 -2.031 0.492 RESID 74 (L): 2.549 0.033 -1.747 -1.536 -1.810 0.113 RESID 75 (I): 0.263 0.063 0.454 -0.017 1.163 1.209 RESID 76 (R): -0.766 0.215 0.817 -1.804 2.069 0.187 RESID 77 (E): 4.431 -0.104 1.647 -0.080 -1.445 0.326 RESID 78 (D): -1.990 0.066 -0.444 -0.292 -2.280 -0.243 RESID 79 (Q): -1.715 -0.029 0.984 -1.379 4.370 -0.849 RESID 80 (L): 0.506 -0.412 -0.995 1.021 0.774 -0.035 RESID 81 (T): -3.174 0.995 -1.391 -6.000 2.295 -0.445 RESID 82 (D): 1.171 -0.947 2.287 0.387 -1.537 0.862 RESID 83 (Y): 6.851 -0.752 -0.084 1.708 1.773 1.482 RESID 84 (C): -1.966 0.268 -4.296 -4.017 -0.191 0.101 RESID 85 (Q): -5.566 0.289 ----- -0.964 -1.951 0.979 RESID 86 (L): -1.575 1.290 ----- -2.241 -1.036 1.191 RESID 87 (Y): 0.003 0.269 -0.087 -0.429 -1.246 1.247 RESID 88 (V): 2.846 0.091 -0.962 0.080 -1.818 0.100 RESID 89 (F): -1.940 -0.285 0.705 -0.570 -0.549 -0.321 RESID 90 (Q): -3.817 0.296 ----- 0.563 -0.887 0.340 RESID 91 (P): ----- -0.434 ----- 1.537 -0.099 ----- RESID 92 (P): ----- ----- 0.048 -0.571 ----- ----- RESID 93 (N): 12.263 -0.650 ----- -0.146 ----- -0.929 RESID 94 (E): -2.506 0.539 1.658 0.332 ----- 0.092 RESID 95 (W): -3.301 0.405 1.861 0.413 1.549 0.126 RESID 96 (H): 4.184 0.332 0.093 -2.087 2.073 0.705 RESID 97 (K): 3.233 0.098 -1.239 -2.253 0.341 0.859 RESID 98 (E): -0.551 0.217 -0.336 -0.562 -2.153 0.043 RESID 99 (S): 3.360 0.264 ----- -1.556 1.674 -0.152 RESID 100 (Q): 3.161 0.421 -0.130 -1.426 ----- -0.057 RESID 101 (K): -3.141 0.580 -0.048 -0.840 0.628 -0.913 RESID 102 (E): 1.028 -0.011 0.662 -1.762 0.246 -0.140 RESID 103 (I): 5.776 -0.669 0.787 0.898 -1.164 0.500 RESID 105 (P): ----- 0.110 0.983 -0.662 -1.145 ----- RESID 106 (A): -0.192 -0.201 0.974 -0.375 -1.866 0.638 RESID 107 (M): 0.151 0.350 -0.274 -2.408 -1.374 0.321 RESID 108 (K): -0.679 0.202 -1.845 -1.520 -1.145 0.073 DATA CS_STAT_INFO N RMS: 3.485 ppm Count: 96 Average Difference: -0.417 +/- 3.478 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 98 Average Difference: -0.054 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 88 Average Difference: 0.023 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.719 ppm Count: 103 Average Difference: 0.838 +/- 1.509 ppm DATA CS_STAT_INFO CB RMS: 1.698 ppm Count: 98 Average Difference: 0.824 +/- 1.492 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 96 Average Difference: -0.305 +/- 0.584 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 123.595 0.253 RESID 2 (A): HA 4.407 4.407 4.490 -0.083 RESID 2 (A): C 175.678 175.678 176.172 -0.494 RESID 2 (A): CA 51.309 51.309 51.145 0.164 RESID 2 (A): CB 19.171 19.171 20.435 -1.264 RESID 2 (A): H 7.914 7.914 8.142 -0.228 RESID 3 (F): N 124.636 124.636 121.165 3.471 RESID 3 (F): HA 4.605 4.605 4.863 -0.258 RESID 3 (F): C 173.742 173.742 174.405 -0.663 RESID 3 (F): CA 56.250 56.250 57.363 -1.113 RESID 3 (F): CB 39.930 39.930 40.766 -0.836 RESID 3 (F): H 9.060 9.060 8.175 0.885 RESID 4 (L): N 130.373 130.373 122.452 7.921 RESID 4 (L): HA 5.622 5.622 4.679 0.943 RESID 4 (L): C 176.580 176.580 175.118 1.462 RESID 4 (L): CA 52.724 52.724 53.020 -0.297 RESID 4 (L): CB 44.199 44.199 44.352 -0.153 RESID 4 (L): H 8.466 8.466 8.636 -0.170 RESID 5 (V): N 114.967 114.967 113.486 1.481 RESID 5 (V): HA 4.508 4.508 5.113 -0.605 RESID 5 (V): C 173.306 173.306 174.096 -0.790 RESID 5 (V): CA 59.186 59.186 59.105 0.081 RESID 5 (V): CB 35.148 35.148 35.428 -0.280 RESID 5 (V): H 8.750 8.750 8.596 0.154 RESID 6 (Q): N 122.337 122.337 122.922 -0.585 RESID 6 (Q): HA 5.235 5.235 5.140 0.095 RESID 6 (Q): C 175.328 175.328 174.701 0.627 RESID 6 (Q): CA 53.721 53.721 54.004 -0.283 RESID 6 (Q): CB 31.301 31.301 32.661 -1.360 RESID 6 (Q): H 8.596 8.596 7.978 0.618 RESID 7 (V): N 119.805 119.805 123.559 -3.754 RESID 7 (V): HA 4.719 4.719 4.719 0.000 RESID 7 (V): C 172.224 172.224 173.707 -1.483 RESID 7 (V): CA 59.154 59.154 61.308 -2.154 RESID 7 (V): CB 33.347 33.347 35.407 -2.060 RESID 7 (V): H 9.634 9.634 8.181 1.453 RESID 8 (A): N 127.863 127.863 127.283 0.580 RESID 8 (A): HA 6.069 6.069 5.105 0.964 RESID 8 (A): C 174.920 174.920 174.702 0.218 RESID 8 (A): CA 48.242 48.242 50.605 -2.363 RESID 8 (A): CB 22.037 22.037 23.197 -1.160 RESID 8 (A): H 8.323 8.323 8.151 0.172 RESID 9 (A): N 115.648 115.648 119.997 -4.349 RESID 9 (A): HA 3.724 3.724 4.793 -1.069 RESID 9 (A): C 175.484 175.484 174.931 0.553 RESID 9 (A): CA 50.127 50.127 49.905 0.222 RESID 9 (A): CB 20.418 20.418 22.110 -1.692 RESID 9 (A): H 7.931 7.931 7.857 0.074 RESID 10 (D): N 119.695 119.695 118.936 0.759 RESID 10 (D): HA 4.781 4.781 4.878 -0.097 RESID 10 (D): CA 53.559 53.559 53.181 0.378 RESID 10 (D): CB 42.983 42.983 42.367 0.616 RESID 10 (D): H 7.800 7.800 7.528 0.272 RESID 11 (I): N 119.990 119.990 123.774 -3.784 RESID 11 (I): HA 3.791 3.791 3.793 -0.002 RESID 11 (I): CA 65.694 65.694 62.524 3.170 RESID 11 (I): CB 36.145 36.145 36.857 -0.712 RESID 11 (I): H 8.601 8.601 8.674 -0.073 RESID 12 (F): CA 60.254 60.254 59.290 0.964 RESID 12 (F): CB 40.503 40.503 38.037 2.466 RESID 13 (N): N 126.142 126.142 109.567 16.575 RESID 13 (N): C 173.971 173.971 173.837 0.134 RESID 13 (N): CA 53.742 53.742 55.279 -1.538 RESID 13 (N): CB 37.740 37.740 37.421 0.319 RESID 13 (N): H 9.637 9.637 8.412 1.225 RESID 14 (N): N 117.599 117.599 116.475 1.124 RESID 14 (N): HA 5.086 5.086 4.872 0.214 RESID 14 (N): C 172.907 172.907 174.090 -1.183 RESID 14 (N): CA 51.447 51.447 52.485 -1.038 RESID 14 (N): CB 41.145 41.145 41.651 -0.506 RESID 14 (N): H 8.261 8.261 7.799 0.462 RESID 15 (K): N 123.014 123.014 121.086 1.928 RESID 15 (K): HA 4.814 4.814 4.695 0.119 RESID 15 (K): C 175.216 175.216 175.102 0.114 RESID 15 (K): CA 54.230 54.230 55.272 -1.042 RESID 15 (K): CB 31.751 31.751 33.630 -1.879 RESID 15 (K): H 8.350 8.350 8.419 -0.069 RESID 16 (V): N 123.989 123.989 119.243 4.746 RESID 16 (V): HA 4.156 4.156 4.372 -0.216 RESID 16 (V): C 173.177 173.177 174.433 -1.256 RESID 16 (V): CA 59.373 59.373 60.066 -0.693 RESID 16 (V): CB 33.186 33.186 34.034 -0.848 RESID 16 (V): H 8.642 8.642 8.297 0.345 RESID 17 (N): N 119.870 119.870 122.213 -2.343 RESID 17 (N): HA 5.476 5.476 5.134 0.342 RESID 17 (N): C 174.527 174.527 173.803 0.724 RESID 17 (N): CA 50.363 50.363 53.058 -2.695 RESID 17 (N): CB 40.665 40.665 42.091 -1.426 RESID 17 (N): H 7.617 7.617 8.800 -1.183 RESID 18 (F): N 126.021 126.021 122.261 3.760 RESID 18 (F): HA 6.173 6.173 4.897 1.276 RESID 18 (F): C 174.816 174.816 174.440 0.376 RESID 18 (F): CA 52.231 52.231 57.187 -4.956 RESID 18 (F): CB 41.159 41.159 43.836 -2.677 RESID 18 (F): H 9.547 9.547 8.715 0.832 RESID 19 (E): N 121.898 121.898 123.289 -1.391 RESID 19 (E): HA 4.649 4.649 4.623 0.026 RESID 19 (E): C 174.617 174.617 175.159 -0.542 RESID 19 (E): CA 53.842 53.842 55.746 -1.904 RESID 19 (E): CB 30.919 30.919 31.531 -0.612 RESID 19 (E): H 8.404 8.404 8.556 -0.152 RESID 20 (L): N 126.961 126.961 126.778 0.183 RESID 20 (L): HA 4.573 4.573 4.928 -0.355 RESID 20 (L): C 174.463 174.463 174.421 0.042 RESID 20 (L): CA 52.261 52.261 53.806 -1.545 RESID 20 (L): CB 42.543 42.543 46.008 -3.465 RESID 20 (L): H 9.108 9.108 8.508 0.600 RESID 21 (S): N 113.881 113.881 119.720 -5.839 RESID 21 (S): HA 5.229 5.229 4.746 0.483 RESID 21 (S): C 173.461 173.461 173.772 -0.311 RESID 21 (S): CA 55.146 55.146 57.228 -2.082 RESID 21 (S): CB 64.085 64.085 65.561 -1.476 RESID 21 (S): H 7.709 7.709 8.233 -0.524 RESID 22 (F): N 123.976 123.976 123.399 0.577 RESID 22 (F): HA 4.996 4.996 5.064 -0.068 RESID 22 (F): C 173.453 173.453 175.212 -1.759 RESID 22 (F): CA 54.169 54.169 53.942 0.227 RESID 22 (F): CB 40.912 40.912 38.764 2.148 RESID 22 (F): H 9.126 9.126 9.120 0.006 RESID 26 (P): C 174.963 174.963 175.766 -0.803 RESID 26 (P): CA 61.148 61.148 62.508 -1.360 RESID 26 (P): CB 30.808 30.808 31.276 -0.468 RESID 27 (S): N 110.428 110.428 117.910 -7.482 RESID 27 (S): HA 4.506 4.506 4.602 -0.096 RESID 27 (S): C 175.918 175.918 175.278 0.640 RESID 27 (S): CA 55.568 55.568 56.536 -0.968 RESID 27 (S): CB 63.920 63.920 66.070 -2.150 RESID 27 (S): H 7.741 7.741 7.515 0.226 RESID 28 (I): N 121.549 121.549 124.150 -2.601 RESID 28 (I): HA 3.586 3.586 4.150 -0.564 RESID 28 (I): CA 63.659 63.659 62.892 0.767 RESID 28 (I): CB 34.788 34.788 37.471 -2.683 RESID 28 (I): H 9.182 9.182 8.795 0.387 RESID 29 (S): N 107.809 107.809 115.666 -7.857 RESID 29 (S): HA 4.436 4.436 4.142 0.294 RESID 29 (S): C 176.793 176.793 176.719 0.074 RESID 29 (S): CA 56.264 56.264 60.784 -4.520 RESID 29 (S): CB 63.105 63.105 62.745 0.360 RESID 29 (S): H 7.445 7.445 8.502 -1.057 RESID 30 (E): N 124.633 124.633 120.662 3.971 RESID 30 (E): HA 4.080 4.080 4.095 -0.015 RESID 30 (E): C 179.372 179.372 178.315 1.057 RESID 30 (E): CA 57.998 57.998 58.697 -0.699 RESID 30 (E): CB 28.931 28.931 29.570 -0.639 RESID 30 (E): H 7.890 7.890 7.613 0.277 RESID 31 (L): N 122.222 122.222 119.920 2.302 RESID 31 (L): HA 4.057 4.057 4.289 -0.232 RESID 31 (L): C 177.844 177.844 178.455 -0.611 RESID 31 (L): CA 57.285 57.285 58.296 -1.011 RESID 31 (L): CB 41.171 41.171 41.770 -0.599 RESID 31 (L): H 8.490 8.490 7.676 0.814 RESID 32 (T): N 115.628 115.628 112.374 3.254 RESID 32 (T): HA 3.620 3.620 4.016 -0.396 RESID 32 (T): C 175.673 175.673 176.491 -0.818 RESID 32 (T): CA 67.118 67.118 66.041 1.077 RESID 32 (T): CB 67.904 67.904 68.203 -0.298 RESID 32 (T): H 8.519 8.519 7.694 0.825 RESID 33 (R): N 121.040 121.040 121.622 -0.582 RESID 33 (R): HA 4.278 4.278 4.016 0.262 RESID 33 (R): C 179.408 179.408 177.927 1.481 RESID 33 (R): CA 58.612 58.612 58.752 -0.140 RESID 33 (R): CB 29.372 29.372 28.677 0.695 RESID 33 (R): H 8.052 8.052 7.623 0.428 RESID 34 (S): N 115.412 115.412 116.250 -0.838 RESID 34 (S): HA 4.255 4.255 4.103 0.152 RESID 34 (S): CA 61.152 61.152 61.098 0.054 RESID 34 (S): CB 62.359 62.359 62.862 -0.503 RESID 34 (S): H 8.112 8.112 7.517 0.595 RESID 35 (A): N 124.071 124.071 123.734 0.337 RESID 35 (A): HA 3.687 3.687 3.931 -0.244 RESID 35 (A): C 177.713 177.713 178.857 -1.144 RESID 35 (A): CA 54.325 54.325 54.824 -0.499 RESID 35 (A): CB 16.006 16.006 18.340 -2.334 RESID 35 (A): H 8.728 8.728 7.893 0.835 RESID 36 (E): N 116.036 116.036 116.882 -0.846 RESID 36 (E): HA 3.855 3.855 3.269 0.586 RESID 36 (E): C 180.382 180.382 178.855 1.527 RESID 36 (E): CA 59.651 59.651 58.899 0.752 RESID 36 (E): H 8.981 8.981 7.669 1.312 RESID 37 (T): N 118.853 118.853 111.498 7.355 RESID 37 (T): HA 3.943 3.943 4.044 -0.101 RESID 37 (T): C 175.199 175.199 176.119 -0.920 RESID 37 (T): CA 66.141 66.141 64.863 1.278 RESID 37 (T): CB 67.965 67.965 68.607 -0.642 RESID 37 (T): H 8.317 8.317 7.368 0.949 RESID 38 (A): N 123.902 123.902 125.661 -1.759 RESID 38 (A): HA 3.959 3.959 3.817 0.142 RESID 38 (A): C 180.402 180.402 179.624 0.778 RESID 38 (A): CA 54.058 54.058 54.612 -0.554 RESID 38 (A): CB 16.346 16.346 18.029 -1.683 RESID 38 (A): H 7.567 7.567 7.294 0.273 RESID 39 (F): N 114.925 114.925 115.148 -0.223 RESID 39 (F): HA 4.416 4.416 4.475 -0.059 RESID 39 (F): C 179.142 179.142 178.400 0.742 RESID 39 (F): CA 59.045 59.045 57.481 1.564 RESID 39 (F): CB 38.009 38.009 37.299 0.710 RESID 39 (F): H 8.508 8.508 7.234 1.274 RESID 40 (S): N 118.703 118.703 114.986 3.717 RESID 40 (S): HA 4.388 4.388 4.200 0.188 RESID 40 (S): C 176.669 176.669 176.592 0.077 RESID 40 (S): CA 62.659 62.659 62.066 0.592 RESID 40 (S): CB 61.809 61.809 63.006 -1.197 RESID 40 (S): H 8.736 8.736 7.783 0.953 RESID 41 (N): N 124.178 124.178 120.469 3.709 RESID 41 (N): HA 4.511 4.511 4.551 -0.040 RESID 41 (N): C 177.569 177.569 177.372 0.197 RESID 41 (N): CA 54.704 54.704 56.432 -1.728 RESID 41 (N): CB 35.564 35.564 38.464 -2.900 RESID 41 (N): H 8.303 8.303 8.721 -0.418 RESID 42 (E): N 124.062 124.062 120.620 3.442 RESID 42 (E): HA 4.500 4.500 4.221 0.279 RESID 42 (E): CA 58.133 58.133 58.730 -0.597 RESID 42 (E): CB 28.179 28.179 29.876 -1.697 RESID 42 (E): H 8.026 8.026 7.569 0.457 RESID 43 (I): N 119.669 119.669 119.634 0.035 RESID 43 (I): HA 4.314 4.314 3.912 0.402 RESID 43 (I): C 177.564 177.564 177.939 -0.375 RESID 43 (I): CA 65.865 65.865 63.879 1.986 RESID 43 (I): CB 37.377 37.377 37.157 0.220 RESID 43 (I): H 8.592 8.592 7.854 0.738 RESID 44 (S): N 112.036 112.036 115.917 -3.881 RESID 44 (S): HA 4.144 4.144 4.072 0.072 RESID 44 (S): C 176.824 176.824 176.446 0.378 RESID 44 (S): CA 60.378 60.378 61.124 -0.746 RESID 44 (S): CB 60.909 60.909 63.510 -2.601 RESID 44 (S): H 7.747 7.747 8.374 -0.627 RESID 45 (L): N 119.868 119.868 120.288 -0.420 RESID 45 (L): HA 4.217 4.217 4.234 -0.017 RESID 45 (L): C 179.322 179.322 178.695 0.627 RESID 45 (L): CA 56.083 56.083 56.536 -0.453 RESID 45 (L): CB 41.754 41.754 41.774 -0.020 RESID 45 (L): H 7.751 7.751 7.659 0.092 RESID 46 (R): N 115.109 115.109 119.524 -4.415 RESID 46 (R): HA 4.428 4.428 4.126 0.302 RESID 46 (R): C 176.822 176.822 177.639 -0.817 RESID 46 (R): CA 53.391 53.391 57.519 -4.128 RESID 46 (R): CB 30.594 30.594 30.139 0.455 RESID 46 (R): H 7.953 7.953 7.639 0.314 RESID 47 (R): N 122.194 122.194 119.503 2.691 RESID 47 (R): HA 3.902 3.902 4.736 -0.834 RESID 47 (R): C 173.997 173.997 175.167 -1.170 RESID 47 (R): CA 53.940 53.940 53.957 -0.017 RESID 47 (R): CB 29.566 29.566 30.082 -0.516 RESID 47 (R): H 7.843 7.843 8.021 -0.178 RESID 48 (P): C 176.662 176.662 176.887 -0.225 RESID 48 (P): CA 60.928 60.928 64.004 -3.076 RESID 48 (P): CB 30.997 30.997 32.440 -1.443 RESID 49 (D): N 118.162 118.162 116.164 1.998 RESID 49 (D): HA 4.230 4.230 4.806 -0.576 RESID 49 (D): C 176.693 176.693 175.443 1.250 RESID 49 (D): CA 55.636 55.636 53.572 2.064 RESID 49 (D): CB 39.963 39.963 41.324 -1.361 RESID 49 (D): H 8.392 8.392 7.777 0.615 RESID 50 (N): N 112.476 112.476 115.911 -3.435 RESID 50 (N): HA 4.541 4.541 4.522 0.019 RESID 50 (N): C 174.429 174.429 174.288 0.141 RESID 50 (N): CA 51.990 51.990 54.113 -2.123 RESID 50 (N): CB 36.092 36.092 38.715 -2.623 RESID 50 (N): H 8.063 8.063 8.484 -0.421 RESID 51 (V): N 124.117 124.117 119.771 4.346 RESID 51 (V): HA 4.221 4.221 4.503 -0.282 RESID 51 (V): C 172.818 172.818 173.824 -1.006 RESID 51 (V): CA 58.169 58.169 60.536 -2.367 RESID 51 (V): CB 32.679 32.679 32.918 -0.239 RESID 51 (V): H 7.481 7.481 7.738 -0.257 RESID 52 (P): HA 3.766 3.766 4.750 -0.984 RESID 52 (P): C 176.467 176.467 176.291 0.176 RESID 52 (P): CA 60.048 60.048 63.076 -3.028 RESID 52 (P): CB 29.084 29.084 32.428 -3.344 RESID 53 (S): N 116.636 116.636 118.076 -1.440 RESID 53 (S): HA 4.766 4.766 4.527 0.239 RESID 53 (S): C 173.891 173.891 173.467 0.424 RESID 53 (S): CA 58.770 58.770 57.952 0.819 RESID 53 (S): CB 62.327 62.327 63.760 -1.433 RESID 53 (S): H 8.633 8.633 8.290 0.343 RESID 54 (H): N 120.570 120.570 117.268 3.302 RESID 54 (H): HA 4.838 4.838 4.289 0.549 RESID 54 (H): C 172.328 172.328 173.556 -1.228 RESID 54 (H): CA 54.734 54.734 56.894 -2.159 RESID 54 (H): CB 28.633 28.633 27.554 1.079 RESID 54 (H): H 7.535 7.535 8.190 -0.655 RESID 55 (K): N 118.551 118.551 119.631 -1.080 RESID 55 (K): HA 4.407 4.407 3.916 0.491 RESID 55 (K): C 174.168 174.168 174.256 -0.088 RESID 55 (K): CA 53.348 53.348 54.836 -1.488 RESID 55 (K): CB 33.649 33.649 34.883 -1.234 RESID 55 (K): H 8.705 8.705 8.013 0.692 RESID 56 (F): N 124.637 124.637 118.806 5.831 RESID 56 (F): HA 4.616 4.616 4.698 -0.082 RESID 56 (F): C 174.223 174.223 175.155 -0.932 RESID 56 (F): CA 56.190 56.190 56.318 -0.128 RESID 56 (F): CB 36.387 36.387 40.394 -4.007 RESID 56 (F): H 8.945 8.945 7.701 1.244 RESID 57 (H): N 127.585 127.585 118.948 8.637 RESID 57 (H): HA 4.794 4.794 4.857 -0.063 RESID 57 (H): C 172.694 172.694 173.887 -1.193 RESID 57 (H): CA 53.483 53.483 54.512 -1.029 RESID 57 (H): CB 30.798 30.798 31.574 -0.776 RESID 57 (H): H 7.867 7.867 8.132 -0.265 RESID 58 (S): N 117.490 117.490 120.250 -2.760 RESID 58 (S): HA 4.780 4.780 4.914 -0.134 RESID 58 (S): C 176.131 176.131 173.807 2.324 RESID 58 (S): CA 57.243 57.243 57.896 -0.653 RESID 58 (S): CB 63.583 63.583 64.860 -1.277 RESID 58 (S): H 9.345 9.345 8.760 0.585 RESID 59 (S): N 120.126 120.126 121.368 -1.242 RESID 59 (S): HA 4.590 4.590 4.718 -0.128 RESID 59 (S): C 174.912 174.912 174.760 0.152 RESID 59 (S): CA 56.885 56.885 58.099 -1.214 RESID 59 (S): CB 63.075 63.075 64.213 -1.138 RESID 59 (S): H 9.370 9.370 9.040 0.330 RESID 60 (K): N 120.064 120.064 122.502 -2.438 RESID 60 (K): HA 4.555 4.555 4.716 -0.161 RESID 60 (K): C 173.472 173.472 174.476 -1.004 RESID 60 (K): CA 55.235 55.235 55.783 -0.548 RESID 60 (K): CB 33.127 33.127 34.838 -1.711 RESID 60 (K): H 7.555 7.555 7.655 -0.100 RESID 61 (I): N 121.990 121.990 124.985 -2.995 RESID 61 (I): HA 5.296 5.296 5.023 0.273 RESID 61 (I): C 175.756 175.756 175.617 0.139 RESID 61 (I): CA 60.014 60.014 60.163 -0.149 RESID 61 (I): CB 39.800 39.800 39.872 -0.072 RESID 61 (I): H 8.841 8.841 8.783 0.058 RESID 62 (K): N 124.817 124.817 124.179 0.638 RESID 62 (K): HA 5.598 5.598 5.054 0.544 RESID 62 (K): C 174.282 174.282 174.855 -0.573 RESID 62 (K): CA 53.515 53.515 54.403 -0.888 RESID 62 (K): CB 36.751 36.751 36.339 0.412 RESID 62 (K): H 9.530 9.530 8.525 1.005 RESID 63 (M): N 121.957 121.957 122.192 -0.235 RESID 63 (M): HA 5.587 5.587 5.146 0.441 RESID 63 (M): C 174.111 174.111 174.020 0.091 RESID 63 (M): CA 52.843 52.843 54.509 -1.666 RESID 63 (M): CB 37.451 37.451 36.359 1.092 RESID 63 (M): H 10.034 10.034 9.029 1.005 RESID 64 (Y): N 129.415 129.415 128.049 1.366 RESID 64 (Y): HA 3.674 3.674 4.348 -0.674 RESID 64 (Y): C 173.302 173.302 173.020 0.282 RESID 64 (Y): CA 57.562 57.562 56.870 0.692 RESID 64 (Y): CB 35.197 35.197 40.345 -5.148 RESID 64 (Y): H 8.714 8.714 8.787 -0.073 RESID 65 (D): N 131.284 131.284 126.596 4.688 RESID 65 (D): HA 4.521 4.521 4.863 -0.342 RESID 65 (D): C 176.009 176.009 175.310 0.699 RESID 65 (D): CA 52.015 52.015 52.591 -0.576 RESID 65 (D): CB 41.323 41.323 43.986 -2.663 RESID 65 (D): H 8.250 8.250 7.255 0.995 RESID 66 (E): N 125.474 125.474 123.044 2.430 RESID 66 (E): HA 3.740 3.740 3.934 -0.194 RESID 66 (E): C 177.495 177.495 176.846 0.649 RESID 66 (E): CA 57.272 57.272 59.316 -2.044 RESID 66 (E): CB 28.770 28.770 29.750 -0.980 RESID 66 (E): H 8.608 8.608 8.680 -0.072 RESID 67 (E): N 119.296 119.296 118.087 1.209 RESID 67 (E): HA 4.121 4.121 4.112 0.009 RESID 67 (E): C 178.509 178.509 177.544 0.965 RESID 67 (E): CA 57.122 57.122 58.237 -1.115 RESID 67 (E): CB 28.452 28.452 29.378 -0.926 RESID 67 (E): H 8.264 8.264 8.267 -0.003 RESID 68 (L): N 117.038 117.038 115.691 1.347 RESID 68 (L): HA 4.174 4.174 4.576 -0.402 RESID 68 (L): C 176.938 176.938 177.658 -0.720 RESID 68 (L): CA 53.174 53.174 54.563 -1.389 RESID 68 (L): CB 41.976 41.976 42.730 -0.754 RESID 68 (L): H 7.775 7.775 7.447 0.328 RESID 69 (N): N 117.375 117.375 117.143 0.232 RESID 69 (N): HA 3.943 3.943 4.139 -0.196 RESID 69 (N): CA 53.100 53.100 54.447 -1.347 RESID 69 (N): CB 35.740 35.740 37.861 -2.121 RESID 69 (N): H 8.171 8.171 7.947 0.224 RESID 70 (K): N 113.681 113.681 117.929 -4.248 RESID 70 (K): HA 4.620 4.620 4.674 -0.054 RESID 70 (K): CA 53.634 53.634 54.714 -1.080 RESID 70 (K): CB 35.736 35.736 35.695 0.041 RESID 70 (K): H 7.009 7.009 7.161 -0.152 RESID 71 (W): N 121.885 121.885 123.384 -1.499 RESID 71 (W): HA 5.139 5.139 4.905 0.234 RESID 71 (W): C 176.785 176.785 176.768 0.017 RESID 71 (W): CA 55.751 55.751 58.680 -2.929 RESID 71 (W): CB 28.924 28.924 29.907 -0.983 RESID 71 (W): H 8.783 8.783 8.625 0.158 RESID 72 (V): N 118.730 118.730 123.124 -4.394 RESID 72 (V): HA 4.903 4.903 4.723 0.180 RESID 72 (V): C 175.439 175.439 174.418 1.021 RESID 72 (V): CA 57.816 57.816 59.165 -1.349 RESID 72 (V): CB 34.216 34.216 35.916 -1.700 RESID 72 (V): H 9.692 9.692 9.015 0.677 RESID 73 (D): N 123.194 123.194 122.237 0.957 RESID 73 (D): HA 4.749 4.749 4.667 0.082 RESID 73 (D): CA 55.429 55.429 53.785 1.643 RESID 73 (D): CB 39.838 39.838 41.794 -1.956 RESID 73 (D): H 8.848 8.848 8.304 0.544 RESID 74 (L): N 125.684 125.684 121.650 4.034 RESID 74 (L): HA 4.535 4.535 4.572 -0.037 RESID 74 (L): C 174.390 174.390 176.111 -1.721 RESID 74 (L): CA 53.685 53.685 55.097 -1.412 RESID 74 (L): CB 40.346 40.346 42.826 -2.480 RESID 74 (L): H 8.676 8.676 8.373 0.303 RESID 75 (I): N 125.355 125.355 125.393 -0.038 RESID 75 (I): HA 4.511 4.511 4.440 0.071 RESID 75 (I): C 175.804 175.804 175.682 0.122 RESID 75 (I): CA 60.045 60.045 60.137 -0.092 RESID 75 (I): CB 39.599 39.599 38.169 1.431 RESID 75 (I): H 9.536 9.536 8.358 1.178 RESID 76 (R): N 120.539 120.539 120.596 -0.057 RESID 76 (R): HA 4.757 4.757 4.624 0.133 RESID 76 (R): C 176.334 176.334 176.595 -0.261 RESID 76 (R): CA 54.003 54.003 55.458 -1.454 RESID 76 (R): CB 33.792 33.792 31.979 1.813 RESID 76 (R): H 8.727 8.727 8.424 0.303 RESID 77 (E): N 122.107 122.107 120.829 1.278 RESID 77 (E): HA 3.829 3.829 4.065 -0.236 RESID 77 (E): C 177.281 177.281 175.682 1.599 RESID 77 (E): CA 58.665 58.665 58.871 -0.206 RESID 77 (E): CB 27.456 27.456 29.185 -1.729 RESID 77 (E): H 9.306 9.306 9.204 0.102 RESID 78 (D): N 115.471 115.471 119.509 -4.038 RESID 78 (D): HA 4.787 4.787 4.716 0.071 RESID 78 (D): C 176.922 176.922 177.415 -0.493 RESID 78 (D): CA 53.900 53.900 54.387 -0.487 RESID 78 (D): CB 38.605 38.605 41.383 -2.778 RESID 78 (D): H 8.116 8.116 7.828 0.288 RESID 79 (Q): N 116.954 116.954 118.080 -1.126 RESID 79 (Q): HA 4.107 4.107 4.164 -0.057 RESID 79 (Q): C 177.179 177.179 176.071 1.108 RESID 79 (Q): CA 56.684 56.684 58.373 -1.688 RESID 79 (Q): CB 32.030 32.030 27.546 4.484 RESID 79 (Q): H 7.589 7.589 8.460 -0.871 RESID 80 (L): N 114.931 114.931 114.871 0.060 RESID 80 (L): HA 4.279 4.279 4.654 -0.375 RESID 80 (L): C 176.537 176.537 176.823 -0.286 RESID 80 (L): CA 55.009 55.009 53.473 1.536 RESID 80 (L): CB 42.590 42.590 40.535 2.054 RESID 80 (L): H 7.525 7.525 7.517 0.008 RESID 81 (T): N 111.532 111.532 117.183 -5.651 RESID 81 (T): HA 4.798 4.798 4.002 0.796 RESID 81 (T): C 173.632 173.632 174.240 -0.608 RESID 81 (T): CA 58.893 58.893 64.186 -5.293 RESID 81 (T): CB 71.124 71.124 69.356 1.768 RESID 81 (T): H 7.243 7.243 7.403 -0.160 RESID 82 (D): N 121.672 121.672 123.747 -2.075 RESID 82 (D): HA 3.659 3.659 4.034 -0.375 RESID 82 (D): C 177.139 177.139 176.690 0.449 RESID 82 (D): CA 55.090 55.090 55.529 -0.439 RESID 82 (D): CB 40.164 40.164 39.289 0.875 RESID 82 (D): H 8.434 8.434 8.747 -0.313 RESID 83 (Y): N 125.759 125.759 113.105 12.654 RESID 83 (Y): HA 3.536 3.536 4.132 -0.596 RESID 83 (Y): C 175.764 175.764 176.086 -0.322 RESID 83 (Y): CA 59.897 59.897 60.210 -0.313 RESID 83 (Y): CB 37.491 37.491 36.913 0.578 RESID 83 (Y): H 9.623 9.623 8.234 1.389 RESID 84 (C): N 116.406 116.406 122.276 -5.870 RESID 84 (C): HA 4.572 4.572 3.957 0.615 RESID 84 (C): C 170.458 170.458 173.318 -2.860 RESID 84 (C): CA 56.588 56.588 59.747 -3.159 RESID 84 (C): CB 27.649 27.649 27.912 -0.263 RESID 84 (C): H 8.086 8.086 8.056 0.030 RESID 85 (Q): N 119.803 119.803 126.172 -6.369 RESID 85 (Q): HA 4.958 4.958 4.689 0.269 RESID 85 (Q): CA 53.660 53.660 54.652 -0.992 RESID 85 (Q): CB 28.920 28.920 31.267 -2.347 RESID 85 (Q): H 9.336 9.336 8.172 1.164 RESID 86 (L): N 126.206 126.206 124.525 1.681 RESID 86 (L): HA 6.136 6.136 5.055 1.081 RESID 86 (L): CA 51.761 51.761 53.668 -1.907 RESID 86 (L): CB 43.592 43.592 44.905 -1.313 RESID 86 (L): H 9.550 9.550 8.444 1.106 RESID 87 (Y): N 124.878 124.878 124.388 0.490 RESID 87 (Y): HA 5.193 5.193 4.959 0.234 RESID 87 (Y): C 173.274 173.274 173.387 -0.113 RESID 87 (Y): CA 56.408 56.408 56.987 -0.579 RESID 87 (Y): CB 41.175 41.175 42.553 -1.378 RESID 87 (Y): H 9.704 9.704 8.295 1.409 RESID 88 (V): N 128.251 128.251 124.786 3.465 RESID 88 (V): HA 4.738 4.738 4.497 0.241 RESID 88 (V): C 173.695 173.695 174.533 -0.838 RESID 88 (V): CA 60.442 60.442 60.892 -0.450 RESID 88 (V): CB 31.882 31.882 33.971 -2.089 RESID 88 (V): H 8.197 8.197 7.963 0.234 RESID 89 (F): N 125.336 125.336 126.818 -1.482 RESID 89 (F): HA 4.568 4.568 4.836 -0.268 RESID 89 (F): C 175.594 175.594 174.432 1.162 RESID 89 (F): CA 57.083 57.083 57.432 -0.349 RESID 89 (F): CB 40.211 40.211 40.653 -0.442 RESID 89 (F): H 8.857 8.857 9.019 -0.162 RESID 90 (Q): N 118.285 118.285 123.163 -4.878 RESID 90 (Q): HA 5.341 5.341 4.872 0.469 RESID 90 (Q): CA 53.230 53.230 52.384 0.846 RESID 90 (Q): CB 31.523 31.523 32.195 -0.672 RESID 90 (Q): H 8.521 8.521 8.529 -0.008 RESID 91 (P): HA 4.140 4.140 4.648 -0.508 RESID 91 (P): CA 63.355 63.355 61.758 1.597 RESID 91 (P): CB 30.623 30.623 31.440 -0.817 RESID 92 (P): C 175.790 175.790 175.587 0.203 RESID 92 (P): CA 62.085 62.085 62.537 -0.452 RESID 93 (N): N 129.941 129.941 117.391 12.550 RESID 93 (N): HA 4.086 4.086 4.160 -0.074 RESID 93 (N): CA 52.760 52.760 52.817 -0.057 RESID 93 (N): H 7.895 7.895 7.961 -0.066 RESID 94 (E): N 116.822 116.822 120.524 -3.702 RESID 94 (E): HA 4.768 4.768 4.013 0.755 RESID 94 (E): C 176.472 176.472 177.208 -0.736 RESID 94 (E): CA 56.442 56.442 58.891 -2.449 RESID 94 (E): H 8.154 8.154 8.075 0.079 RESID 95 (W): N 117.276 117.276 117.325 -0.049 RESID 95 (W): HA 4.710 4.710 4.381 0.329 RESID 95 (W): C 178.553 178.553 177.836 0.717 RESID 95 (W): CA 57.790 57.790 58.318 -0.528 RESID 95 (W): CB 29.392 29.392 28.453 0.940 RESID 95 (W): H 7.443 7.443 7.067 0.376 RESID 96 (H): N 119.616 119.616 117.225 2.391 RESID 96 (H): HA 4.963 4.963 4.539 0.424 RESID 96 (H): C 175.287 175.287 175.754 -0.467 RESID 96 (H): CA 53.688 53.688 57.537 -3.849 RESID 96 (H): CB 31.404 31.404 30.016 1.388 RESID 96 (H): H 8.578 8.578 7.208 1.370 RESID 97 (K): N 124.949 124.949 120.147 4.802 RESID 97 (K): HA 4.530 4.530 4.600 -0.070 RESID 97 (K): C 175.296 175.296 174.826 0.470 RESID 97 (K): CA 54.256 54.256 54.801 -0.545 RESID 97 (K): CB 33.260 33.260 33.756 -0.496 RESID 97 (K): H 8.663 8.663 8.013 0.650 RESID 98 (E): N 122.717 122.717 122.918 -0.201 RESID 98 (E): HA 4.773 4.773 4.576 0.197 RESID 98 (E): C 176.262 176.262 176.059 0.203 RESID 98 (E): CA 55.303 55.303 56.037 -0.734 RESID 98 (E): CB 29.037 29.037 31.156 -2.119 RESID 98 (E): H 8.612 8.612 8.610 0.002 RESID 99 (S): N 120.989 120.989 118.337 2.652 RESID 99 (S): HA 4.826 4.826 4.675 0.151 RESID 99 (S): CA 56.283 56.283 57.734 -1.451 RESID 99 (S): CB 66.005 66.005 64.918 1.086 RESID 99 (S): H 8.238 8.238 8.499 -0.261 RESID 100 (Q): N 123.467 123.467 121.257 2.210 RESID 100 (Q): HA 4.781 4.781 4.393 0.388 RESID 100 (Q): C 175.603 175.603 175.883 -0.280 RESID 100 (Q): CA 54.576 54.576 55.907 -1.331 RESID 100 (Q): H 8.239 8.239 8.721 -0.482 RESID 101 (K): N 119.556 119.556 120.732 -1.176 RESID 101 (K): HA 4.780 4.780 4.379 0.401 RESID 101 (K): C 176.011 176.011 175.771 0.240 RESID 101 (K): CA 56.113 56.113 56.386 -0.273 RESID 101 (K): CB 33.508 33.508 32.968 0.540 RESID 101 (K): H 7.339 7.339 8.121 -0.782 RESID 102 (E): N 120.280 120.280 115.904 4.376 RESID 102 (E): HA 4.044 4.044 4.124 -0.080 RESID 102 (E): C 176.058 176.058 175.849 0.209 RESID 102 (E): CA 55.167 55.167 57.125 -1.958 RESID 102 (E): CB 28.974 28.974 29.727 -0.752 RESID 102 (E): H 8.506 8.506 8.418 0.088 RESID 103 (I): N 124.001 124.001 115.694 8.307 RESID 103 (I): HA 3.927 3.927 4.605 -0.678 RESID 103 (I): C 174.491 174.491 173.677 0.814 RESID 103 (I): CA 58.695 58.695 57.822 0.873 RESID 103 (I): CB 37.060 37.060 38.733 -1.673 RESID 103 (I): H 8.547 8.547 8.341 0.206 RESID 105 (P): HA 4.368 4.368 4.304 0.064 RESID 105 (P): C 176.720 176.720 175.917 0.803 RESID 105 (P): CA 61.702 61.702 62.276 -0.574 RESID 105 (P): CB 30.859 30.859 31.911 -1.052 RESID 106 (A): N 125.340 125.340 123.999 1.341 RESID 106 (A): HA 4.047 4.047 4.267 -0.220 RESID 106 (A): C 177.824 177.824 177.735 0.089 RESID 106 (A): CA 51.771 51.771 51.893 -0.122 RESID 106 (A): CB 17.804 17.804 19.441 -1.637 RESID 106 (A): H 8.529 8.529 8.182 0.347 RESID 107 (M): N 119.863 119.863 122.599 -2.736 RESID 107 (M): HA 4.975 4.975 4.829 0.146 RESID 107 (M): C 175.822 175.822 174.820 1.002 RESID 107 (M): CA 52.194 52.194 54.735 -2.541 RESID 107 (M): CB 35.703 35.703 33.866 1.837 RESID 107 (M): H 8.513 8.513 8.538 -0.025 RESID 108 (K): N 123.688 123.688 121.756 1.932 RESID 108 (K): HA 4.658 4.658 4.766 -0.108 RESID 108 (K): C 174.241 174.241 175.086 -0.845 RESID 108 (K): CA 54.057 54.057 54.467 -0.409 RESID 108 (K): CB 30.358 30.358 32.257 -1.899 RESID 108 (K): H 8.741 8.741 8.367 0.374 N HA C CA CB H RESID 3 (F): 3.471 -0.258 -0.663 -1.113 -0.836 0.885 RESID 4 (L): 7.921 0.943 1.462 -0.297 -0.153 -0.170 RESID 5 (V): 1.481 -0.605 -0.790 0.081 -0.280 0.154 RESID 6 (Q): -0.585 0.095 0.627 -0.283 -1.360 0.618 RESID 7 (V): -3.754 0.000 -1.483 -2.154 -2.060 1.453 RESID 8 (A): 0.580 0.964 0.218 -2.363 -1.160 0.172 RESID 9 (A): -4.349 -1.069 0.553 0.222 -1.692 0.074 RESID 10 (D): 0.759 -0.097 ----- 0.378 0.616 0.272 RESID 11 (I): -3.784 -0.002 ----- 3.170 -0.712 -0.073 RESID 12 (F): ----- ----- ----- 0.964 2.466 ----- RESID 13 (N): 16.575 ----- 0.134 -1.538 0.319 1.225 RESID 14 (N): 1.124 0.214 -1.183 -1.038 -0.506 0.462 RESID 15 (K): 1.928 0.119 0.114 -1.042 -1.879 -0.069 RESID 16 (V): 4.746 -0.216 -1.256 -0.693 -0.848 0.345 RESID 17 (N): -2.343 0.342 0.724 -2.695 -1.426 -1.183 RESID 18 (F): 3.760 1.276 0.376 -4.956 -2.677 0.832 RESID 19 (E): -1.391 0.026 -0.542 -1.904 -0.612 -0.152 RESID 20 (L): 0.183 -0.355 0.042 -1.545 -3.465 0.600 RESID 21 (S): -5.839 0.483 -0.311 -2.082 -1.476 -0.524 RESID 22 (F): 0.577 -0.068 -1.759 0.227 2.148 0.006 RESID 26 (P): ----- ----- -0.803 -1.360 -0.468 ----- RESID 27 (S): -7.482 -0.096 0.640 -0.968 -2.150 0.226 RESID 28 (I): -2.601 -0.564 ----- 0.767 -2.683 0.387 RESID 29 (S): -7.857 0.294 0.074 -4.520 0.360 -1.057 RESID 30 (E): 3.971 -0.015 1.057 -0.699 -0.639 0.277 RESID 31 (L): 2.302 -0.232 -0.611 -1.011 -0.599 0.814 RESID 32 (T): 3.254 -0.396 -0.818 1.077 -0.298 0.825 RESID 33 (R): -0.582 0.262 1.481 -0.140 0.695 0.428 RESID 34 (S): -0.838 0.152 ----- 0.054 -0.503 0.595 RESID 35 (A): 0.337 -0.244 -1.144 -0.499 -2.334 0.835 RESID 36 (E): -0.846 0.586 1.527 0.752 ----- 1.312 RESID 37 (T): 7.355 -0.101 -0.920 1.278 -0.642 0.949 RESID 38 (A): -1.759 0.142 0.778 -0.554 -1.683 0.273 RESID 39 (F): -0.223 -0.059 0.742 1.564 0.710 1.274 RESID 40 (S): 3.717 0.188 0.077 0.592 -1.197 0.953 RESID 41 (N): 3.709 -0.040 0.197 -1.728 -2.900 -0.418 RESID 42 (E): 3.442 0.279 ----- -0.597 -1.697 0.457 RESID 43 (I): 0.035 0.402 -0.375 1.986 0.220 0.738 RESID 44 (S): -3.881 0.072 0.378 -0.746 -2.601 -0.627 RESID 45 (L): -0.420 -0.017 0.627 -0.453 -0.020 0.092 RESID 46 (R): -4.415 0.302 -0.817 -4.128 0.455 0.314 RESID 47 (R): 2.691 -0.834 -1.170 -0.017 -0.516 -0.178 RESID 48 (P): ----- ----- -0.225 -3.076 -1.443 ----- RESID 49 (D): 1.998 -0.576 1.250 2.064 -1.361 0.615 RESID 50 (N): -3.435 0.019 0.141 -2.123 -2.623 -0.421 RESID 51 (V): 4.346 -0.282 -1.006 -2.367 -0.239 -0.257 RESID 52 (P): ----- -0.984 0.176 -3.028 -3.344 ----- RESID 53 (S): -1.440 0.239 0.424 0.819 -1.433 0.343 RESID 54 (H): 3.302 0.549 -1.228 -2.159 1.079 -0.655 RESID 55 (K): -1.080 0.491 -0.088 -1.488 -1.234 0.692 RESID 56 (F): 5.831 -0.082 -0.932 -0.128 -4.007 1.244 RESID 57 (H): 8.637 -0.063 -1.193 -1.029 -0.776 -0.265 RESID 58 (S): -2.760 -0.134 2.324 -0.653 -1.277 0.585 RESID 59 (S): -1.242 -0.128 0.152 -1.214 -1.138 0.330 RESID 60 (K): -2.438 -0.161 -1.004 -0.548 -1.711 -0.100 RESID 61 (I): -2.995 0.273 0.139 -0.149 -0.072 0.058 RESID 62 (K): 0.638 0.544 -0.573 -0.888 0.412 1.005 RESID 63 (M): -0.235 0.441 0.091 -1.666 1.092 1.005 RESID 64 (Y): 1.366 -0.674 0.282 0.692 -5.148 -0.073 RESID 65 (D): 4.688 -0.342 0.699 -0.576 -2.663 0.995 RESID 66 (E): 2.430 -0.194 0.649 -2.044 -0.980 -0.072 RESID 67 (E): 1.209 0.009 0.965 -1.115 -0.926 -0.003 RESID 68 (L): 1.347 -0.402 -0.720 -1.389 -0.754 0.328 RESID 69 (N): 0.232 -0.196 ----- -1.347 -2.121 0.224 RESID 70 (K): -4.248 -0.054 ----- -1.080 0.041 -0.152 RESID 71 (W): -1.499 0.234 0.017 -2.929 -0.983 0.158 RESID 72 (V): -4.394 0.180 1.021 -1.349 -1.700 0.677 RESID 73 (D): 0.957 0.082 ----- 1.643 -1.956 0.544 RESID 74 (L): 4.034 -0.037 -1.721 -1.412 -2.480 0.303 RESID 75 (I): -0.038 0.071 0.122 -0.092 1.431 1.178 RESID 76 (R): -0.057 0.133 -0.261 -1.454 1.813 0.303 RESID 77 (E): 1.278 -0.236 1.599 -0.206 -1.729 0.102 RESID 78 (D): -4.038 0.071 -0.493 -0.487 -2.778 0.288 RESID 79 (Q): -1.126 -0.057 1.108 -1.688 4.484 -0.871 RESID 80 (L): 0.060 -0.375 -0.286 1.536 2.054 0.008 RESID 81 (T): -5.651 0.796 -0.608 -5.293 1.768 -0.160 RESID 82 (D): -2.075 -0.375 0.449 -0.439 0.875 -0.313 RESID 83 (Y): 12.654 -0.596 -0.322 -0.313 0.578 1.389 RESID 84 (C): -5.870 0.615 -2.860 -3.159 -0.263 0.030 RESID 85 (Q): -6.369 0.269 ----- -0.992 -2.347 1.164 RESID 86 (L): 1.681 1.081 ----- -1.907 -1.313 1.106 RESID 87 (Y): 0.490 0.234 -0.113 -0.579 -1.378 1.409 RESID 88 (V): 3.465 0.241 -0.838 -0.450 -2.089 0.234 RESID 89 (F): -1.482 -0.268 1.162 -0.349 -0.442 -0.162 RESID 90 (Q): -4.878 0.469 ----- 0.846 -0.672 -0.008 RESID 91 (P): ----- -0.508 ----- 1.597 -0.817 ----- RESID 92 (P): ----- ----- 0.203 -0.452 ----- ----- RESID 93 (N): 12.550 -0.074 ----- -0.057 ----- -0.066 RESID 94 (E): -3.702 0.755 -0.736 -2.449 ----- 0.079 RESID 95 (W): -0.049 0.329 0.717 -0.528 0.940 0.376 RESID 96 (H): 2.391 0.424 -0.467 -3.849 1.388 1.370 RESID 97 (K): 4.802 -0.070 0.470 -0.545 -0.496 0.650 RESID 98 (E): -0.201 0.197 0.203 -0.734 -2.119 0.002 RESID 99 (S): 2.652 0.151 ----- -1.451 1.086 -0.261 RESID 100 (Q): 2.210 0.388 -0.280 -1.331 ----- -0.482 RESID 101 (K): -1.176 0.401 0.240 -0.273 0.540 -0.782 RESID 102 (E): 4.376 -0.080 0.209 -1.958 -0.752 0.088 RESID 103 (I): 8.307 -0.678 0.814 0.873 -1.673 0.206 RESID 105 (P): ----- 0.064 0.803 -0.574 -1.052 ----- RESID 106 (A): 1.341 -0.220 0.089 -0.122 -1.637 0.347 RESID 107 (M): -2.736 0.146 1.002 -2.541 1.837 -0.025 RESID 108 (K): 1.932 -0.108 -0.845 -0.409 -1.899 0.374 DATA CS_STAT_INFO N RMS: 4.206 ppm Count: 96 Average Difference: -0.596 +/- 4.186 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 98 Average Difference: -0.038 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 88 Average Difference: 0.029 +/- 0.878 ppm DATA CS_STAT_INFO CA RMS: 1.686 ppm Count: 103 Average Difference: 0.837 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 1.700 ppm Count: 98 Average Difference: 0.793 +/- 1.511 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 96 Average Difference: -0.290 +/- 0.573 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 124.441 -0.593 RESID 2 (A): HA 4.407 4.407 4.395 0.012 RESID 2 (A): C 175.678 175.678 176.358 -0.680 RESID 2 (A): CA 51.309 51.309 51.251 0.058 RESID 2 (A): CB 19.171 19.171 20.352 -1.181 RESID 2 (A): H 7.914 7.914 7.551 0.363 RESID 3 (F): N 124.636 124.636 121.085 3.551 RESID 3 (F): HA 4.605 4.605 4.893 -0.288 RESID 3 (F): C 173.742 173.742 174.388 -0.646 RESID 3 (F): CA 56.250 56.250 57.350 -1.100 RESID 3 (F): CB 39.930 39.930 40.893 -0.963 RESID 3 (F): H 9.060 9.060 8.164 0.896 RESID 4 (L): N 130.373 130.373 121.251 9.122 RESID 4 (L): HA 5.622 5.622 4.678 0.944 RESID 4 (L): C 176.580 176.580 175.037 1.543 RESID 4 (L): CA 52.724 52.724 52.873 -0.149 RESID 4 (L): CB 44.199 44.199 44.900 -0.701 RESID 4 (L): H 8.466 8.466 8.572 -0.106 RESID 5 (V): N 114.967 114.967 113.950 1.017 RESID 5 (V): HA 4.508 4.508 4.867 -0.359 RESID 5 (V): C 173.306 173.306 173.989 -0.683 RESID 5 (V): CA 59.186 59.186 59.598 -0.412 RESID 5 (V): CB 35.148 35.148 35.612 -0.464 RESID 5 (V): H 8.750 8.750 8.610 0.140 RESID 6 (Q): N 122.337 122.337 122.928 -0.591 RESID 6 (Q): HA 5.235 5.235 5.099 0.136 RESID 6 (Q): C 175.328 175.328 174.622 0.706 RESID 6 (Q): CA 53.721 53.721 54.037 -0.316 RESID 6 (Q): CB 31.301 31.301 32.529 -1.228 RESID 6 (Q): H 8.596 8.596 7.988 0.608 RESID 7 (V): N 119.805 119.805 120.249 -0.444 RESID 7 (V): HA 4.719 4.719 4.929 -0.210 RESID 7 (V): C 172.224 172.224 173.782 -1.558 RESID 7 (V): CA 59.154 59.154 60.071 -0.917 RESID 7 (V): CB 33.347 33.347 34.849 -1.502 RESID 7 (V): H 9.634 9.634 8.218 1.416 RESID 8 (A): N 127.863 127.863 126.588 1.275 RESID 8 (A): HA 6.069 6.069 5.162 0.907 RESID 8 (A): C 174.920 174.920 175.197 -0.277 RESID 8 (A): CA 48.242 48.242 50.843 -2.601 RESID 8 (A): CB 22.037 22.037 22.866 -0.829 RESID 8 (A): H 8.323 8.323 8.225 0.098 RESID 9 (A): N 115.648 115.648 120.468 -4.820 RESID 9 (A): HA 3.724 3.724 5.182 -1.458 RESID 9 (A): C 175.484 175.484 174.897 0.587 RESID 9 (A): CA 50.127 50.127 50.934 -0.807 RESID 9 (A): CB 20.418 20.418 22.352 -1.934 RESID 9 (A): H 7.931 7.931 8.118 -0.187 RESID 10 (D): N 119.695 119.695 117.448 2.247 RESID 10 (D): HA 4.781 4.781 5.106 -0.325 RESID 10 (D): CA 53.559 53.559 52.711 0.848 RESID 10 (D): CB 42.983 42.983 43.440 -0.457 RESID 10 (D): H 7.800 7.800 7.802 -0.002 RESID 11 (I): N 119.990 119.990 115.912 4.078 RESID 11 (I): HA 3.791 3.791 4.949 -1.158 RESID 11 (I): CA 65.694 65.694 58.747 6.947 RESID 11 (I): CB 36.145 36.145 36.719 -0.574 RESID 11 (I): H 8.601 8.601 8.065 0.536 RESID 12 (F): CA 60.254 60.254 61.651 -1.397 RESID 12 (F): CB 40.503 40.503 38.034 2.469 RESID 13 (N): N 126.142 126.142 118.715 7.427 RESID 13 (N): C 173.971 173.971 175.405 -1.434 RESID 13 (N): CA 53.742 53.742 55.118 -1.377 RESID 13 (N): CB 37.740 37.740 39.712 -1.972 RESID 13 (N): H 9.637 9.637 8.794 0.843 RESID 14 (N): N 117.599 117.599 117.417 0.182 RESID 14 (N): HA 5.086 5.086 4.879 0.207 RESID 14 (N): C 172.907 172.907 172.951 -0.044 RESID 14 (N): CA 51.447 51.447 52.869 -1.422 RESID 14 (N): CB 41.145 41.145 42.228 -1.083 RESID 14 (N): H 8.261 8.261 7.598 0.663 RESID 15 (K): N 123.014 123.014 121.822 1.192 RESID 15 (K): HA 4.814 4.814 5.007 -0.193 RESID 15 (K): C 175.216 175.216 175.443 -0.227 RESID 15 (K): CA 54.230 54.230 55.294 -1.064 RESID 15 (K): CB 31.751 31.751 34.446 -2.695 RESID 15 (K): H 8.350 8.350 8.625 -0.275 RESID 16 (V): N 123.989 123.989 121.179 2.810 RESID 16 (V): HA 4.156 4.156 4.595 -0.439 RESID 16 (V): C 173.177 173.177 174.753 -1.576 RESID 16 (V): CA 59.373 59.373 59.660 -0.287 RESID 16 (V): CB 33.186 33.186 33.245 -0.059 RESID 16 (V): H 8.642 8.642 8.109 0.533 RESID 17 (N): N 119.870 119.870 123.040 -3.170 RESID 17 (N): HA 5.476 5.476 5.074 0.402 RESID 17 (N): C 174.527 174.527 173.418 1.109 RESID 17 (N): CA 50.363 50.363 52.896 -2.533 RESID 17 (N): CB 40.665 40.665 41.852 -1.187 RESID 17 (N): H 7.617 7.617 8.696 -1.079 RESID 18 (F): N 126.021 126.021 123.277 2.744 RESID 18 (F): HA 6.173 6.173 4.834 1.339 RESID 18 (F): C 174.816 174.816 174.326 0.490 RESID 18 (F): CA 52.231 52.231 57.013 -4.782 RESID 18 (F): CB 41.159 41.159 43.873 -2.714 RESID 18 (F): H 9.547 9.547 8.499 1.048 RESID 19 (E): N 121.898 121.898 123.773 -1.875 RESID 19 (E): HA 4.649 4.649 4.629 0.020 RESID 19 (E): C 174.617 174.617 175.207 -0.590 RESID 19 (E): CA 53.842 53.842 55.699 -1.857 RESID 19 (E): CB 30.919 30.919 31.558 -0.639 RESID 19 (E): H 8.404 8.404 8.539 -0.135 RESID 20 (L): N 126.961 126.961 126.768 0.193 RESID 20 (L): HA 4.573 4.573 4.941 -0.368 RESID 20 (L): C 174.463 174.463 174.467 -0.004 RESID 20 (L): CA 52.261 52.261 53.875 -1.614 RESID 20 (L): CB 42.543 42.543 45.993 -3.450 RESID 20 (L): H 9.108 9.108 8.444 0.664 RESID 21 (S): N 113.881 113.881 120.173 -6.292 RESID 21 (S): HA 5.229 5.229 4.749 0.480 RESID 21 (S): C 173.461 173.461 173.884 -0.423 RESID 21 (S): CA 55.146 55.146 57.212 -2.066 RESID 21 (S): CB 64.085 64.085 65.285 -1.200 RESID 21 (S): H 7.709 7.709 8.256 -0.547 RESID 22 (F): N 123.976 123.976 124.084 -0.108 RESID 22 (F): HA 4.996 4.996 5.013 -0.017 RESID 22 (F): C 173.453 173.453 175.354 -1.901 RESID 22 (F): CA 54.169 54.169 54.213 -0.044 RESID 22 (F): CB 40.912 40.912 38.734 2.178 RESID 22 (F): H 9.126 9.126 9.145 -0.019 RESID 26 (P): C 174.963 174.963 175.868 -0.905 RESID 26 (P): CA 61.148 61.148 62.381 -1.233 RESID 26 (P): CB 30.808 30.808 30.852 -0.044 RESID 27 (S): N 110.428 110.428 115.727 -5.299 RESID 27 (S): HA 4.506 4.506 4.588 -0.082 RESID 27 (S): C 175.918 175.918 174.111 1.807 RESID 27 (S): CA 55.568 55.568 57.034 -1.466 RESID 27 (S): CB 63.920 63.920 65.897 -1.977 RESID 27 (S): H 7.741 7.741 7.291 0.450 RESID 28 (I): N 121.549 121.549 123.028 -1.479 RESID 28 (I): HA 3.586 3.586 4.362 -0.776 RESID 28 (I): CA 63.659 63.659 62.513 1.146 RESID 28 (I): CB 34.788 34.788 37.997 -3.209 RESID 28 (I): H 9.182 9.182 8.491 0.691 RESID 29 (S): N 107.809 107.809 116.950 -9.141 RESID 29 (S): HA 4.436 4.436 4.166 0.270 RESID 29 (S): C 176.793 176.793 176.403 0.390 RESID 29 (S): CA 56.264 56.264 60.857 -4.593 RESID 29 (S): CB 63.105 63.105 62.815 0.290 RESID 29 (S): H 7.445 7.445 8.391 -0.946 RESID 30 (E): N 124.633 124.633 120.594 4.039 RESID 30 (E): HA 4.080 4.080 4.139 -0.059 RESID 30 (E): C 179.372 179.372 178.634 0.738 RESID 30 (E): CA 57.998 57.998 58.984 -0.986 RESID 30 (E): CB 28.931 28.931 29.447 -0.516 RESID 30 (E): H 7.890 7.890 8.123 -0.233 RESID 31 (L): N 122.222 122.222 120.065 2.157 RESID 31 (L): HA 4.057 4.057 4.293 -0.236 RESID 31 (L): C 177.844 177.844 178.173 -0.329 RESID 31 (L): CA 57.285 57.285 58.257 -0.972 RESID 31 (L): CB 41.171 41.171 41.880 -0.709 RESID 31 (L): H 8.490 8.490 7.795 0.695 RESID 32 (T): N 115.628 115.628 111.608 4.020 RESID 32 (T): HA 3.620 3.620 3.996 -0.376 RESID 32 (T): C 175.673 175.673 176.404 -0.731 RESID 32 (T): CA 67.118 67.118 65.519 1.599 RESID 32 (T): CB 67.904 67.904 68.566 -0.661 RESID 32 (T): H 8.519 8.519 7.561 0.958 RESID 33 (R): N 121.040 121.040 121.960 -0.920 RESID 33 (R): HA 4.278 4.278 3.992 0.286 RESID 33 (R): C 179.408 179.408 177.110 2.298 RESID 33 (R): CA 58.612 58.612 58.347 0.265 RESID 33 (R): CB 29.372 29.372 28.863 0.509 RESID 33 (R): H 8.052 8.052 7.618 0.434 RESID 34 (S): N 115.412 115.412 114.827 0.585 RESID 34 (S): HA 4.255 4.255 4.114 0.141 RESID 34 (S): CA 61.152 61.152 61.107 0.045 RESID 34 (S): CB 62.359 62.359 63.156 -0.797 RESID 34 (S): H 8.112 8.112 7.550 0.562 RESID 35 (A): N 124.071 124.071 123.746 0.325 RESID 35 (A): HA 3.687 3.687 4.014 -0.327 RESID 35 (A): C 177.713 177.713 178.946 -1.233 RESID 35 (A): CA 54.325 54.325 54.855 -0.530 RESID 35 (A): CB 16.006 16.006 18.335 -2.329 RESID 35 (A): H 8.728 8.728 7.800 0.928 RESID 36 (E): N 116.036 116.036 116.641 -0.605 RESID 36 (E): HA 3.855 3.855 2.908 0.947 RESID 36 (E): C 180.382 180.382 178.403 1.979 RESID 36 (E): CA 59.651 59.651 58.599 1.052 RESID 36 (E): H 8.981 8.981 7.707 1.274 RESID 37 (T): N 118.853 118.853 112.087 6.766 RESID 37 (T): HA 3.943 3.943 4.013 -0.070 RESID 37 (T): C 175.199 175.199 175.732 -0.533 RESID 37 (T): CA 66.141 66.141 64.915 1.226 RESID 37 (T): CB 67.965 67.965 68.037 -0.072 RESID 37 (T): H 8.317 8.317 7.453 0.864 RESID 38 (A): N 123.902 123.902 125.044 -1.142 RESID 38 (A): HA 3.959 3.959 3.738 0.221 RESID 38 (A): C 180.402 180.402 179.650 0.752 RESID 38 (A): CA 54.058 54.058 54.408 -0.350 RESID 38 (A): CB 16.346 16.346 18.068 -1.722 RESID 38 (A): H 7.567 7.567 6.884 0.683 RESID 39 (F): N 114.925 114.925 115.418 -0.493 RESID 39 (F): HA 4.416 4.416 4.189 0.227 RESID 39 (F): C 179.142 179.142 178.122 1.020 RESID 39 (F): CA 59.045 59.045 57.506 1.539 RESID 39 (F): CB 38.009 38.009 37.122 0.887 RESID 39 (F): H 8.508 8.508 7.259 1.249 RESID 40 (S): N 118.703 118.703 115.693 3.010 RESID 40 (S): HA 4.388 4.388 4.033 0.355 RESID 40 (S): C 176.669 176.669 176.111 0.558 RESID 40 (S): CA 62.659 62.659 61.692 0.967 RESID 40 (S): CB 61.809 61.809 62.895 -1.086 RESID 40 (S): H 8.736 8.736 7.754 0.982 RESID 41 (N): N 124.178 124.178 120.061 4.117 RESID 41 (N): HA 4.511 4.511 4.451 0.060 RESID 41 (N): C 177.569 177.569 176.932 0.637 RESID 41 (N): CA 54.704 54.704 56.077 -1.373 RESID 41 (N): CB 35.564 35.564 38.366 -2.802 RESID 41 (N): H 8.303 8.303 8.309 -0.006 RESID 42 (E): N 124.062 124.062 120.542 3.520 RESID 42 (E): HA 4.500 4.500 4.030 0.470 RESID 42 (E): CA 58.133 58.133 58.928 -0.795 RESID 42 (E): CB 28.179 28.179 29.665 -1.486 RESID 42 (E): H 8.026 8.026 7.455 0.571 RESID 43 (I): N 119.669 119.669 118.791 0.878 RESID 43 (I): HA 4.314 4.314 4.060 0.254 RESID 43 (I): C 177.564 177.564 178.445 -0.881 RESID 43 (I): CA 65.865 65.865 63.705 2.160 RESID 43 (I): CB 37.377 37.377 37.383 -0.006 RESID 43 (I): H 8.592 8.592 7.607 0.985 RESID 44 (S): N 112.036 112.036 117.183 -5.147 RESID 44 (S): HA 4.144 4.144 4.043 0.101 RESID 44 (S): C 176.824 176.824 176.412 0.412 RESID 44 (S): CA 60.378 60.378 61.112 -0.734 RESID 44 (S): CB 60.909 60.909 63.353 -2.444 RESID 44 (S): H 7.747 7.747 8.284 -0.537 RESID 45 (L): N 119.868 119.868 121.096 -1.228 RESID 45 (L): HA 4.217 4.217 4.139 0.078 RESID 45 (L): C 179.322 179.322 177.936 1.386 RESID 45 (L): CA 56.083 56.083 57.016 -0.933 RESID 45 (L): CB 41.754 41.754 41.797 -0.042 RESID 45 (L): H 7.751 7.751 7.523 0.228 RESID 46 (R): N 115.109 115.109 118.280 -3.171 RESID 46 (R): HA 4.428 4.428 4.189 0.239 RESID 46 (R): C 176.822 176.822 177.315 -0.493 RESID 46 (R): CA 53.391 53.391 57.634 -4.243 RESID 46 (R): CB 30.594 30.594 30.332 0.262 RESID 46 (R): H 7.953 7.953 7.756 0.197 RESID 47 (R): N 122.194 122.194 119.328 2.866 RESID 47 (R): HA 3.902 3.902 4.798 -0.896 RESID 47 (R): C 173.997 173.997 174.785 -0.788 RESID 47 (R): CA 53.940 53.940 53.791 0.149 RESID 47 (R): CB 29.566 29.566 30.662 -1.096 RESID 47 (R): H 7.843 7.843 8.304 -0.461 RESID 48 (P): C 176.662 176.662 177.232 -0.570 RESID 48 (P): CA 60.928 60.928 63.922 -2.994 RESID 48 (P): CB 30.997 30.997 32.424 -1.427 RESID 49 (D): N 118.162 118.162 116.734 1.428 RESID 49 (D): HA 4.230 4.230 4.753 -0.523 RESID 49 (D): C 176.693 176.693 174.964 1.729 RESID 49 (D): CA 55.636 55.636 53.589 2.047 RESID 49 (D): CB 39.963 39.963 42.351 -2.388 RESID 49 (D): H 8.392 8.392 7.915 0.477 RESID 50 (N): N 112.476 112.476 116.644 -4.168 RESID 50 (N): HA 4.541 4.541 4.598 -0.057 RESID 50 (N): C 174.429 174.429 173.828 0.601 RESID 50 (N): CA 51.990 51.990 53.944 -1.954 RESID 50 (N): CB 36.092 36.092 38.696 -2.604 RESID 50 (N): H 8.063 8.063 8.488 -0.425 RESID 51 (V): N 124.117 124.117 121.048 3.069 RESID 51 (V): HA 4.221 4.221 4.657 -0.436 RESID 51 (V): C 172.818 172.818 174.080 -1.262 RESID 51 (V): CA 58.169 58.169 60.258 -2.090 RESID 51 (V): CB 32.679 32.679 32.394 0.285 RESID 51 (V): H 7.481 7.481 7.679 -0.198 RESID 52 (P): HA 3.766 3.766 4.554 -0.788 RESID 52 (P): C 176.467 176.467 175.583 0.884 RESID 52 (P): CA 60.048 60.048 63.797 -3.749 RESID 52 (P): CB 29.084 29.084 31.941 -2.857 RESID 53 (S): N 116.636 116.636 119.549 -2.913 RESID 53 (S): HA 4.766 4.766 4.573 0.193 RESID 53 (S): C 173.891 173.891 173.731 0.160 RESID 53 (S): CA 58.770 58.770 57.819 0.951 RESID 53 (S): CB 62.327 62.327 64.945 -2.618 RESID 53 (S): H 8.633 8.633 8.263 0.370 RESID 54 (H): N 120.570 120.570 117.255 3.315 RESID 54 (H): HA 4.838 4.838 4.474 0.364 RESID 54 (H): C 172.328 172.328 174.244 -1.916 RESID 54 (H): CA 54.734 54.734 57.042 -2.308 RESID 54 (H): CB 28.633 28.633 28.513 0.120 RESID 54 (H): H 7.535 7.535 8.390 -0.855 RESID 55 (K): N 118.551 118.551 121.703 -3.152 RESID 55 (K): HA 4.407 4.407 4.533 -0.126 RESID 55 (K): C 174.168 174.168 175.396 -1.228 RESID 55 (K): CA 53.348 53.348 55.164 -1.816 RESID 55 (K): CB 33.649 33.649 35.190 -1.541 RESID 55 (K): H 8.705 8.705 7.972 0.733 RESID 56 (F): N 124.637 124.637 118.845 5.792 RESID 56 (F): HA 4.616 4.616 4.836 -0.220 RESID 56 (F): C 174.223 174.223 174.872 -0.649 RESID 56 (F): CA 56.190 56.190 56.675 -0.485 RESID 56 (F): CB 36.387 36.387 40.417 -4.030 RESID 56 (F): H 8.945 8.945 7.697 1.248 RESID 57 (H): N 127.585 127.585 119.885 7.700 RESID 57 (H): HA 4.794 4.794 4.847 -0.053 RESID 57 (H): C 172.694 172.694 173.848 -1.154 RESID 57 (H): CA 53.483 53.483 54.953 -1.470 RESID 57 (H): CB 30.798 30.798 30.890 -0.092 RESID 57 (H): H 7.867 7.867 8.078 -0.211 RESID 58 (S): N 117.490 117.490 121.036 -3.546 RESID 58 (S): HA 4.780 4.780 4.909 -0.129 RESID 58 (S): C 176.131 176.131 173.923 2.208 RESID 58 (S): CA 57.243 57.243 57.836 -0.593 RESID 58 (S): CB 63.583 63.583 64.816 -1.233 RESID 58 (S): H 9.345 9.345 8.538 0.807 RESID 59 (S): N 120.126 120.126 122.660 -2.534 RESID 59 (S): HA 4.590 4.590 4.726 -0.136 RESID 59 (S): C 174.912 174.912 174.505 0.407 RESID 59 (S): CA 56.885 56.885 58.649 -1.764 RESID 59 (S): CB 63.075 63.075 64.099 -1.024 RESID 59 (S): H 9.370 9.370 9.086 0.284 RESID 60 (K): N 120.064 120.064 122.534 -2.470 RESID 60 (K): HA 4.555 4.555 4.712 -0.157 RESID 60 (K): C 173.472 173.472 174.525 -1.053 RESID 60 (K): CA 55.235 55.235 55.761 -0.526 RESID 60 (K): CB 33.127 33.127 34.677 -1.550 RESID 60 (K): H 7.555 7.555 7.681 -0.126 RESID 61 (I): N 121.990 121.990 124.760 -2.770 RESID 61 (I): HA 5.296 5.296 4.916 0.380 RESID 61 (I): C 175.756 175.756 175.353 0.403 RESID 61 (I): CA 60.014 60.014 60.105 -0.091 RESID 61 (I): CB 39.800 39.800 40.248 -0.448 RESID 61 (I): H 8.841 8.841 8.735 0.106 RESID 62 (K): N 124.817 124.817 123.216 1.601 RESID 62 (K): HA 5.598 5.598 5.038 0.560 RESID 62 (K): C 174.282 174.282 174.781 -0.499 RESID 62 (K): CA 53.515 53.515 54.353 -0.838 RESID 62 (K): CB 36.751 36.751 36.542 0.209 RESID 62 (K): H 9.530 9.530 8.701 0.829 RESID 63 (M): N 121.957 121.957 122.996 -1.039 RESID 63 (M): HA 5.587 5.587 5.036 0.551 RESID 63 (M): C 174.111 174.111 174.112 -0.001 RESID 63 (M): CA 52.843 52.843 54.597 -1.754 RESID 63 (M): CB 37.451 37.451 35.774 1.677 RESID 63 (M): H 10.034 10.034 9.144 0.890 RESID 64 (Y): N 129.415 129.415 128.823 0.592 RESID 64 (Y): HA 3.674 3.674 4.299 -0.625 RESID 64 (Y): C 173.302 173.302 173.045 0.257 RESID 64 (Y): CA 57.562 57.562 57.165 0.397 RESID 64 (Y): CB 35.197 35.197 40.069 -4.872 RESID 64 (Y): H 8.714 8.714 8.785 -0.071 RESID 65 (D): N 131.284 131.284 127.256 4.028 RESID 65 (D): HA 4.521 4.521 4.739 -0.218 RESID 65 (D): C 176.009 176.009 175.156 0.853 RESID 65 (D): CA 52.015 52.015 52.788 -0.773 RESID 65 (D): CB 41.323 41.323 43.145 -1.822 RESID 65 (D): H 8.250 8.250 7.350 0.900 RESID 66 (E): N 125.474 125.474 121.999 3.475 RESID 66 (E): HA 3.740 3.740 3.874 -0.134 RESID 66 (E): C 177.495 177.495 176.435 1.060 RESID 66 (E): CA 57.272 57.272 58.333 -1.061 RESID 66 (E): CB 28.770 28.770 29.605 -0.835 RESID 66 (E): H 8.608 8.608 8.593 0.015 RESID 67 (E): N 119.296 119.296 119.266 0.030 RESID 67 (E): HA 4.121 4.121 4.124 -0.003 RESID 67 (E): C 178.509 178.509 177.408 1.101 RESID 67 (E): CA 57.122 57.122 58.036 -0.914 RESID 67 (E): CB 28.452 28.452 29.383 -0.931 RESID 67 (E): H 8.264 8.264 8.265 -0.001 RESID 68 (L): N 117.038 117.038 114.545 2.493 RESID 68 (L): HA 4.174 4.174 4.591 -0.417 RESID 68 (L): C 176.938 176.938 177.402 -0.464 RESID 68 (L): CA 53.174 53.174 54.506 -1.332 RESID 68 (L): CB 41.976 41.976 42.697 -0.721 RESID 68 (L): H 7.775 7.775 7.500 0.275 RESID 69 (N): N 117.375 117.375 117.317 0.058 RESID 69 (N): HA 3.943 3.943 4.156 -0.213 RESID 69 (N): CA 53.100 53.100 54.440 -1.339 RESID 69 (N): CB 35.740 35.740 37.637 -1.897 RESID 69 (N): H 8.171 8.171 7.917 0.254 RESID 70 (K): N 113.681 113.681 118.092 -4.411 RESID 70 (K): HA 4.620 4.620 4.723 -0.103 RESID 70 (K): CA 53.634 53.634 54.676 -1.042 RESID 70 (K): CB 35.736 35.736 35.754 -0.018 RESID 70 (K): H 7.009 7.009 7.336 -0.327 RESID 71 (W): N 121.885 121.885 123.960 -2.075 RESID 71 (W): HA 5.139 5.139 4.741 0.398 RESID 71 (W): C 176.785 176.785 176.728 0.057 RESID 71 (W): CA 55.751 55.751 58.727 -2.975 RESID 71 (W): CB 28.924 28.924 29.881 -0.957 RESID 71 (W): H 8.783 8.783 8.716 0.067 RESID 72 (V): N 118.730 118.730 122.859 -4.129 RESID 72 (V): HA 4.903 4.903 4.632 0.271 RESID 72 (V): C 175.439 175.439 174.263 1.176 RESID 72 (V): CA 57.816 57.816 59.571 -1.755 RESID 72 (V): CB 34.216 34.216 35.867 -1.651 RESID 72 (V): H 9.692 9.692 8.828 0.864 RESID 73 (D): N 123.194 123.194 122.233 0.961 RESID 73 (D): HA 4.749 4.749 4.790 -0.041 RESID 73 (D): CA 55.429 55.429 54.078 1.351 RESID 73 (D): CB 39.838 39.838 42.277 -2.439 RESID 73 (D): H 8.848 8.848 8.387 0.461 RESID 74 (L): N 125.684 125.684 121.153 4.531 RESID 74 (L): HA 4.535 4.535 4.547 -0.012 RESID 74 (L): C 174.390 174.390 176.584 -2.194 RESID 74 (L): CA 53.685 53.685 55.271 -1.586 RESID 74 (L): CB 40.346 40.346 42.695 -2.349 RESID 74 (L): H 8.676 8.676 8.466 0.210 RESID 75 (I): N 125.355 125.355 124.027 1.328 RESID 75 (I): HA 4.511 4.511 4.481 0.030 RESID 75 (I): C 175.804 175.804 175.355 0.449 RESID 75 (I): CA 60.045 60.045 59.443 0.602 RESID 75 (I): CB 39.599 39.599 38.975 0.624 RESID 75 (I): H 9.536 9.536 8.424 1.112 RESID 76 (R): N 120.539 120.539 120.953 -0.414 RESID 76 (R): HA 4.757 4.757 4.541 0.216 RESID 76 (R): C 176.334 176.334 176.736 -0.402 RESID 76 (R): CA 54.003 54.003 55.654 -1.651 RESID 76 (R): CB 33.792 33.792 31.946 1.846 RESID 76 (R): H 8.727 8.727 8.380 0.347 RESID 77 (E): N 122.107 122.107 118.723 3.384 RESID 77 (E): HA 3.829 3.829 4.089 -0.260 RESID 77 (E): C 177.281 177.281 175.835 1.446 RESID 77 (E): CA 58.665 58.665 58.971 -0.306 RESID 77 (E): CB 27.456 27.456 28.732 -1.276 RESID 77 (E): H 9.306 9.306 9.043 0.263 RESID 78 (D): N 115.471 115.471 117.782 -2.311 RESID 78 (D): HA 4.787 4.787 4.829 -0.042 RESID 78 (D): C 176.922 176.922 177.181 -0.259 RESID 78 (D): CA 53.900 53.900 54.446 -0.546 RESID 78 (D): CB 38.605 38.605 41.412 -2.807 RESID 78 (D): H 8.116 8.116 7.771 0.345 RESID 79 (Q): N 116.954 116.954 118.512 -1.558 RESID 79 (Q): HA 4.107 4.107 4.098 0.009 RESID 79 (Q): C 177.179 177.179 176.069 1.110 RESID 79 (Q): CA 56.684 56.684 58.051 -1.367 RESID 79 (Q): CB 32.030 32.030 27.542 4.488 RESID 79 (Q): H 7.589 7.589 8.421 -0.832 RESID 80 (L): N 114.931 114.931 113.126 1.805 RESID 80 (L): HA 4.279 4.279 4.723 -0.444 RESID 80 (L): C 176.537 176.537 176.336 0.201 RESID 80 (L): CA 55.009 55.009 53.611 1.399 RESID 80 (L): CB 42.590 42.590 41.533 1.057 RESID 80 (L): H 7.525 7.525 7.516 0.009 RESID 81 (T): N 111.532 111.532 119.282 -7.750 RESID 81 (T): HA 4.798 4.798 3.917 0.881 RESID 81 (T): C 173.632 173.632 173.779 -0.147 RESID 81 (T): CA 58.893 58.893 65.246 -6.353 RESID 81 (T): CB 71.124 71.124 68.694 2.430 RESID 81 (T): H 7.243 7.243 7.391 -0.148 RESID 82 (D): N 121.672 121.672 125.226 -3.554 RESID 82 (D): HA 3.659 3.659 3.756 -0.097 RESID 82 (D): C 177.139 177.139 176.021 1.118 RESID 82 (D): CA 55.090 55.090 55.197 -0.107 RESID 82 (D): CB 40.164 40.164 40.207 -0.043 RESID 82 (D): H 8.434 8.434 8.412 0.022 RESID 83 (Y): N 125.759 125.759 113.579 12.180 RESID 83 (Y): HA 3.536 3.536 4.155 -0.619 RESID 83 (Y): C 175.764 175.764 176.211 -0.447 RESID 83 (Y): CA 59.897 59.897 59.915 -0.018 RESID 83 (Y): CB 37.491 37.491 37.020 0.471 RESID 83 (Y): H 9.623 9.623 8.048 1.575 RESID 84 (C): N 116.406 116.406 119.346 -2.940 RESID 84 (C): HA 4.572 4.572 3.996 0.576 RESID 84 (C): C 170.458 170.458 173.676 -3.218 RESID 84 (C): CA 56.588 56.588 60.538 -3.950 RESID 84 (C): CB 27.649 27.649 28.158 -0.509 RESID 84 (C): H 8.086 8.086 8.150 -0.064 RESID 85 (Q): N 119.803 119.803 121.383 -1.580 RESID 85 (Q): HA 4.958 4.958 4.734 0.224 RESID 85 (Q): CA 53.660 53.660 55.089 -1.429 RESID 85 (Q): CB 28.920 28.920 30.675 -1.755 RESID 85 (Q): H 9.336 9.336 8.164 1.172 RESID 86 (L): N 126.206 126.206 123.724 2.482 RESID 86 (L): HA 6.136 6.136 4.883 1.253 RESID 86 (L): CA 51.761 51.761 54.175 -2.414 RESID 86 (L): CB 43.592 43.592 45.358 -1.766 RESID 86 (L): H 9.550 9.550 8.424 1.126 RESID 87 (Y): N 124.878 124.878 124.464 0.414 RESID 87 (Y): HA 5.193 5.193 5.073 0.120 RESID 87 (Y): C 173.274 173.274 173.239 0.035 RESID 87 (Y): CA 56.408 56.408 56.419 -0.011 RESID 87 (Y): CB 41.175 41.175 42.248 -1.073 RESID 87 (Y): H 9.704 9.704 8.541 1.163 RESID 88 (V): N 128.251 128.251 125.171 3.080 RESID 88 (V): HA 4.738 4.738 4.355 0.383 RESID 88 (V): C 173.695 173.695 173.836 -0.141 RESID 88 (V): CA 60.442 60.442 60.981 -0.539 RESID 88 (V): CB 31.882 31.882 34.259 -2.377 RESID 88 (V): H 8.197 8.197 8.077 0.120 RESID 89 (F): N 125.336 125.336 124.946 0.390 RESID 89 (F): HA 4.568 4.568 4.722 -0.154 RESID 89 (F): C 175.594 175.594 174.769 0.825 RESID 89 (F): CA 57.083 57.083 56.917 0.166 RESID 89 (F): CB 40.211 40.211 40.730 -0.519 RESID 89 (F): H 8.857 8.857 9.002 -0.145 RESID 90 (Q): N 118.285 118.285 121.027 -2.742 RESID 90 (Q): HA 5.341 5.341 4.986 0.355 RESID 90 (Q): CA 53.230 53.230 53.417 -0.187 RESID 90 (Q): CB 31.523 31.523 33.261 -1.738 RESID 90 (Q): H 8.521 8.521 8.018 0.503 RESID 91 (P): HA 4.140 4.140 4.994 -0.854 RESID 91 (P): CA 63.355 63.355 62.192 1.163 RESID 91 (P): CB 30.623 30.623 31.211 -0.588 RESID 92 (P): C 175.790 175.790 175.488 0.302 RESID 92 (P): CA 62.085 62.085 62.364 -0.279 RESID 93 (N): N 129.941 129.941 118.005 11.936 RESID 93 (N): HA 4.086 4.086 4.993 -0.907 RESID 93 (N): CA 52.760 52.760 53.072 -0.312 RESID 93 (N): H 7.895 7.895 8.349 -0.454 RESID 94 (E): N 116.822 116.822 126.454 -9.632 RESID 94 (E): HA 4.768 4.768 4.204 0.564 RESID 94 (E): C 176.472 176.472 174.942 1.530 RESID 94 (E): CA 56.442 56.442 55.708 0.734 RESID 94 (E): H 8.154 8.154 8.290 -0.136 RESID 95 (W): N 117.276 117.276 120.469 -3.193 RESID 95 (W): HA 4.710 4.710 4.340 0.370 RESID 95 (W): C 178.553 178.553 175.686 2.867 RESID 95 (W): CA 57.790 57.790 57.698 0.092 RESID 95 (W): CB 29.392 29.392 28.244 1.148 RESID 95 (W): H 7.443 7.443 7.152 0.291 RESID 96 (H): N 119.616 119.616 112.957 6.659 RESID 96 (H): HA 4.963 4.963 4.506 0.457 RESID 96 (H): C 175.287 175.287 175.643 -0.356 RESID 96 (H): CA 53.688 53.688 55.846 -2.158 RESID 96 (H): CB 31.404 31.404 29.286 2.118 RESID 96 (H): H 8.578 8.578 7.436 1.142 RESID 97 (K): N 124.949 124.949 120.867 4.082 RESID 97 (K): HA 4.530 4.530 4.442 0.088 RESID 97 (K): C 175.296 175.296 176.211 -0.915 RESID 97 (K): CA 54.256 54.256 56.401 -2.145 RESID 97 (K): CB 33.260 33.260 33.113 0.147 RESID 97 (K): H 8.663 8.663 7.742 0.921 RESID 98 (E): N 122.717 122.717 121.520 1.197 RESID 98 (E): HA 4.773 4.773 4.534 0.239 RESID 98 (E): C 176.262 176.262 176.082 0.180 RESID 98 (E): CA 55.303 55.303 56.206 -0.903 RESID 98 (E): CB 29.037 29.037 30.887 -1.850 RESID 98 (E): H 8.612 8.612 8.515 0.097 RESID 99 (S): N 120.989 120.989 115.864 5.125 RESID 99 (S): HA 4.826 4.826 4.845 -0.019 RESID 99 (S): CA 56.283 56.283 57.731 -1.448 RESID 99 (S): CB 66.005 66.005 65.094 0.911 RESID 99 (S): H 8.238 8.238 8.369 -0.131 RESID 100 (Q): N 123.467 123.467 120.440 3.027 RESID 100 (Q): HA 4.781 4.781 4.410 0.371 RESID 100 (Q): C 175.603 175.603 175.804 -0.201 RESID 100 (Q): CA 54.576 54.576 55.691 -1.115 RESID 100 (Q): H 8.239 8.239 8.444 -0.205 RESID 101 (K): N 119.556 119.556 123.214 -3.658 RESID 101 (K): HA 4.780 4.780 4.297 0.483 RESID 101 (K): C 176.011 176.011 175.760 0.251 RESID 101 (K): CA 56.113 56.113 56.444 -0.331 RESID 101 (K): CB 33.508 33.508 33.000 0.508 RESID 101 (K): H 7.339 7.339 7.916 -0.577 RESID 102 (E): N 120.280 120.280 121.740 -1.460 RESID 102 (E): HA 4.044 4.044 4.462 -0.418 RESID 102 (E): C 176.058 176.058 175.371 0.687 RESID 102 (E): CA 55.167 55.167 56.053 -0.886 RESID 102 (E): CB 28.974 28.974 30.780 -1.806 RESID 102 (E): H 8.506 8.506 8.378 0.128 RESID 103 (I): N 124.001 124.001 122.928 1.073 RESID 103 (I): HA 3.927 3.927 4.311 -0.384 RESID 103 (I): C 174.491 174.491 174.866 -0.375 RESID 103 (I): CA 58.695 58.695 61.763 -3.068 RESID 103 (I): CB 37.060 37.060 36.827 0.234 RESID 103 (I): H 8.547 8.547 8.814 -0.267 RESID 105 (P): HA 4.368 4.368 4.549 -0.181 RESID 105 (P): C 176.720 176.720 175.770 0.950 RESID 105 (P): CA 61.702 61.702 62.565 -0.863 RESID 105 (P): CB 30.859 30.859 32.178 -1.319 RESID 106 (A): N 125.340 125.340 125.508 -0.168 RESID 106 (A): HA 4.047 4.047 4.444 -0.397 RESID 106 (A): C 177.824 177.824 175.854 1.970 RESID 106 (A): CA 51.771 51.771 50.808 0.963 RESID 106 (A): CB 17.804 17.804 20.965 -3.161 RESID 106 (A): H 8.529 8.529 8.056 0.473 RESID 107 (M): N 119.863 119.863 121.216 -1.353 RESID 107 (M): HA 4.975 4.975 4.749 0.226 RESID 107 (M): C 175.822 175.822 175.868 -0.046 RESID 107 (M): CA 52.194 52.194 54.526 -2.332 RESID 107 (M): CB 35.703 35.703 36.960 -1.257 RESID 107 (M): H 8.513 8.513 8.164 0.349 RESID 108 (K): N 123.688 123.688 124.073 -0.385 RESID 108 (K): HA 4.658 4.658 4.441 0.217 RESID 108 (K): C 174.241 174.241 175.326 -1.085 RESID 108 (K): CA 54.057 54.057 55.320 -1.263 RESID 108 (K): CB 30.358 30.358 31.504 -1.146 RESID 108 (K): H 8.741 8.741 8.540 0.201 N HA C CA CB H RESID 3 (F): 3.551 -0.288 -0.646 -1.100 -0.963 0.896 RESID 4 (L): 9.122 0.944 1.543 -0.149 -0.701 -0.106 RESID 5 (V): 1.017 -0.359 -0.683 -0.412 -0.464 0.140 RESID 6 (Q): -0.591 0.136 0.706 -0.316 -1.228 0.608 RESID 7 (V): -0.444 -0.210 -1.558 -0.917 -1.502 1.416 RESID 8 (A): 1.275 0.907 -0.277 -2.601 -0.829 0.098 RESID 9 (A): -4.820 -1.458 0.587 -0.807 -1.934 -0.187 RESID 10 (D): 2.247 -0.325 ----- 0.848 -0.457 -0.002 RESID 11 (I): 4.078 -1.158 ----- 6.947 -0.574 0.536 RESID 12 (F): ----- ----- ----- -1.397 2.469 ----- RESID 13 (N): 7.427 ----- -1.434 -1.377 -1.972 0.843 RESID 14 (N): 0.182 0.207 -0.044 -1.422 -1.083 0.663 RESID 15 (K): 1.192 -0.193 -0.227 -1.064 -2.695 -0.275 RESID 16 (V): 2.810 -0.439 -1.576 -0.287 -0.059 0.533 RESID 17 (N): -3.170 0.402 1.109 -2.533 -1.187 -1.079 RESID 18 (F): 2.744 1.339 0.490 -4.782 -2.714 1.048 RESID 19 (E): -1.875 0.020 -0.590 -1.857 -0.639 -0.135 RESID 20 (L): 0.193 -0.368 -0.004 -1.614 -3.450 0.664 RESID 21 (S): -6.292 0.480 -0.423 -2.066 -1.200 -0.547 RESID 22 (F): -0.108 -0.017 -1.901 -0.044 2.178 -0.019 RESID 26 (P): ----- ----- -0.905 -1.233 -0.044 ----- RESID 27 (S): -5.299 -0.082 1.807 -1.466 -1.977 0.450 RESID 28 (I): -1.479 -0.776 ----- 1.146 -3.209 0.691 RESID 29 (S): -9.141 0.270 0.390 -4.593 0.290 -0.946 RESID 30 (E): 4.039 -0.059 0.738 -0.986 -0.516 -0.233 RESID 31 (L): 2.157 -0.236 -0.329 -0.972 -0.709 0.695 RESID 32 (T): 4.020 -0.376 -0.731 1.599 -0.661 0.958 RESID 33 (R): -0.920 0.286 2.298 0.265 0.509 0.434 RESID 34 (S): 0.585 0.141 ----- 0.045 -0.797 0.562 RESID 35 (A): 0.325 -0.327 -1.233 -0.530 -2.329 0.928 RESID 36 (E): -0.605 0.947 1.979 1.052 ----- 1.274 RESID 37 (T): 6.766 -0.070 -0.533 1.226 -0.072 0.864 RESID 38 (A): -1.142 0.221 0.752 -0.350 -1.722 0.683 RESID 39 (F): -0.493 0.227 1.020 1.539 0.887 1.249 RESID 40 (S): 3.010 0.355 0.558 0.967 -1.086 0.982 RESID 41 (N): 4.117 0.060 0.637 -1.373 -2.802 -0.006 RESID 42 (E): 3.520 0.470 ----- -0.795 -1.486 0.571 RESID 43 (I): 0.878 0.254 -0.881 2.160 -0.006 0.985 RESID 44 (S): -5.147 0.101 0.412 -0.734 -2.444 -0.537 RESID 45 (L): -1.228 0.078 1.386 -0.933 -0.042 0.228 RESID 46 (R): -3.171 0.239 -0.493 -4.243 0.262 0.197 RESID 47 (R): 2.866 -0.896 -0.788 0.149 -1.096 -0.461 RESID 48 (P): ----- ----- -0.570 -2.994 -1.427 ----- RESID 49 (D): 1.428 -0.523 1.729 2.047 -2.388 0.477 RESID 50 (N): -4.168 -0.057 0.601 -1.954 -2.604 -0.425 RESID 51 (V): 3.069 -0.436 -1.262 -2.090 0.285 -0.198 RESID 52 (P): ----- -0.788 0.884 -3.749 -2.857 ----- RESID 53 (S): -2.913 0.193 0.160 0.951 -2.618 0.370 RESID 54 (H): 3.315 0.364 -1.916 -2.308 0.120 -0.855 RESID 55 (K): -3.152 -0.126 -1.228 -1.816 -1.541 0.733 RESID 56 (F): 5.792 -0.220 -0.649 -0.485 -4.030 1.248 RESID 57 (H): 7.700 -0.053 -1.154 -1.470 -0.092 -0.211 RESID 58 (S): -3.546 -0.129 2.208 -0.593 -1.233 0.807 RESID 59 (S): -2.534 -0.136 0.407 -1.764 -1.024 0.284 RESID 60 (K): -2.470 -0.157 -1.053 -0.526 -1.550 -0.126 RESID 61 (I): -2.770 0.380 0.403 -0.091 -0.448 0.106 RESID 62 (K): 1.601 0.560 -0.499 -0.838 0.209 0.829 RESID 63 (M): -1.039 0.551 -0.001 -1.754 1.677 0.890 RESID 64 (Y): 0.592 -0.625 0.257 0.397 -4.872 -0.071 RESID 65 (D): 4.028 -0.218 0.853 -0.773 -1.822 0.900 RESID 66 (E): 3.475 -0.134 1.060 -1.061 -0.835 0.015 RESID 67 (E): 0.030 -0.003 1.101 -0.914 -0.931 -0.001 RESID 68 (L): 2.493 -0.417 -0.464 -1.332 -0.721 0.275 RESID 69 (N): 0.058 -0.213 ----- -1.339 -1.897 0.254 RESID 70 (K): -4.411 -0.103 ----- -1.042 -0.018 -0.327 RESID 71 (W): -2.075 0.398 0.057 -2.975 -0.957 0.067 RESID 72 (V): -4.129 0.271 1.176 -1.755 -1.651 0.864 RESID 73 (D): 0.961 -0.041 ----- 1.351 -2.439 0.461 RESID 74 (L): 4.531 -0.012 -2.194 -1.586 -2.349 0.210 RESID 75 (I): 1.328 0.030 0.449 0.602 0.624 1.112 RESID 76 (R): -0.414 0.216 -0.402 -1.651 1.846 0.347 RESID 77 (E): 3.384 -0.260 1.446 -0.306 -1.276 0.263 RESID 78 (D): -2.311 -0.042 -0.259 -0.546 -2.807 0.345 RESID 79 (Q): -1.558 0.009 1.110 -1.367 4.488 -0.832 RESID 80 (L): 1.805 -0.444 0.201 1.399 1.057 0.009 RESID 81 (T): -7.750 0.881 -0.147 -6.353 2.430 -0.148 RESID 82 (D): -3.554 -0.097 1.118 -0.107 -0.043 0.022 RESID 83 (Y): 12.180 -0.619 -0.447 -0.018 0.471 1.575 RESID 84 (C): -2.940 0.576 -3.218 -3.950 -0.509 -0.064 RESID 85 (Q): -1.580 0.224 ----- -1.429 -1.755 1.172 RESID 86 (L): 2.482 1.253 ----- -2.414 -1.766 1.126 RESID 87 (Y): 0.414 0.120 0.035 -0.011 -1.073 1.163 RESID 88 (V): 3.080 0.383 -0.141 -0.539 -2.377 0.120 RESID 89 (F): 0.390 -0.154 0.825 0.166 -0.519 -0.145 RESID 90 (Q): -2.742 0.355 ----- -0.187 -1.738 0.503 RESID 91 (P): ----- -0.854 ----- 1.163 -0.588 ----- RESID 92 (P): ----- ----- 0.302 -0.279 ----- ----- RESID 93 (N): 11.936 -0.907 ----- -0.312 ----- -0.454 RESID 94 (E): -9.632 0.564 1.530 0.734 ----- -0.136 RESID 95 (W): -3.193 0.370 2.867 0.092 1.148 0.291 RESID 96 (H): 6.659 0.457 -0.356 -2.158 2.118 1.142 RESID 97 (K): 4.082 0.088 -0.915 -2.145 0.147 0.921 RESID 98 (E): 1.197 0.239 0.180 -0.903 -1.850 0.097 RESID 99 (S): 5.125 -0.019 ----- -1.448 0.911 -0.131 RESID 100 (Q): 3.027 0.371 -0.201 -1.115 ----- -0.205 RESID 101 (K): -3.658 0.483 0.251 -0.331 0.508 -0.577 RESID 102 (E): -1.460 -0.418 0.687 -0.886 -1.806 0.128 RESID 103 (I): 1.073 -0.384 -0.375 -3.068 0.234 -0.267 RESID 105 (P): ----- -0.181 0.950 -0.863 -1.319 ----- RESID 106 (A): -0.168 -0.397 1.970 0.963 -3.161 0.473 RESID 107 (M): -1.353 0.226 -0.046 -2.332 -1.257 0.349 RESID 108 (K): -0.385 0.217 -1.085 -1.263 -1.146 0.201 DATA CS_STAT_INFO N RMS: 3.929 ppm Count: 96 Average Difference: -0.447 +/- 3.923 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 98 Average Difference: -0.011 +/- 0.472 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 88 Average Difference: -0.076 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.853 ppm Count: 103 Average Difference: 0.838 +/- 1.660 ppm DATA CS_STAT_INFO CB RMS: 1.725 ppm Count: 98 Average Difference: 0.880 +/- 1.491 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 96 Average Difference: -0.313 +/- 0.567 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 123.596 0.252 RESID 2 (A): HA 4.407 4.407 4.491 -0.084 RESID 2 (A): C 175.678 175.678 176.165 -0.487 RESID 2 (A): CA 51.309 51.309 51.129 0.180 RESID 2 (A): CB 19.171 19.171 20.478 -1.307 RESID 2 (A): H 7.914 7.914 8.131 -0.217 RESID 3 (F): N 124.636 124.636 121.123 3.513 RESID 3 (F): HA 4.605 4.605 4.896 -0.291 RESID 3 (F): C 173.742 173.742 174.388 -0.646 RESID 3 (F): CA 56.250 56.250 57.332 -1.082 RESID 3 (F): CB 39.930 39.930 40.862 -0.932 RESID 3 (F): H 9.060 9.060 8.180 0.880 RESID 4 (L): N 130.373 130.373 121.986 8.387 RESID 4 (L): HA 5.622 5.622 4.673 0.949 RESID 4 (L): C 176.580 176.580 175.062 1.518 RESID 4 (L): CA 52.724 52.724 53.017 -0.293 RESID 4 (L): CB 44.199 44.199 44.754 -0.555 RESID 4 (L): H 8.466 8.466 8.673 -0.207 RESID 5 (V): N 114.967 114.967 114.983 -0.016 RESID 5 (V): HA 4.508 4.508 4.954 -0.446 RESID 5 (V): C 173.306 173.306 174.042 -0.736 RESID 5 (V): CA 59.186 59.186 58.945 0.241 RESID 5 (V): CB 35.148 35.148 35.283 -0.135 RESID 5 (V): H 8.750 8.750 8.559 0.191 RESID 6 (Q): N 122.337 122.337 122.417 -0.080 RESID 6 (Q): HA 5.235 5.235 5.094 0.141 RESID 6 (Q): C 175.328 175.328 174.684 0.644 RESID 6 (Q): CA 53.721 53.721 53.952 -0.230 RESID 6 (Q): CB 31.301 31.301 32.435 -1.135 RESID 6 (Q): H 8.596 8.596 7.905 0.691 RESID 7 (V): N 119.805 119.805 119.204 0.601 RESID 7 (V): HA 4.719 4.719 4.913 -0.194 RESID 7 (V): C 172.224 172.224 173.552 -1.328 RESID 7 (V): CA 59.154 59.154 59.928 -0.774 RESID 7 (V): CB 33.347 33.347 34.603 -1.256 RESID 7 (V): H 9.634 9.634 8.227 1.407 RESID 8 (A): N 127.863 127.863 126.672 1.191 RESID 8 (A): HA 6.069 6.069 5.052 1.017 RESID 8 (A): C 174.920 174.920 174.672 0.248 RESID 8 (A): CA 48.242 48.242 50.663 -2.421 RESID 8 (A): CB 22.037 22.037 22.770 -0.733 RESID 8 (A): H 8.323 8.323 8.157 0.166 RESID 9 (A): N 115.648 115.648 119.922 -4.274 RESID 9 (A): HA 3.724 3.724 4.859 -1.135 RESID 9 (A): C 175.484 175.484 174.524 0.960 RESID 9 (A): CA 50.127 50.127 50.609 -0.482 RESID 9 (A): CB 20.418 20.418 22.469 -2.051 RESID 9 (A): H 7.931 7.931 7.773 0.158 RESID 10 (D): N 119.695 119.695 119.947 -0.252 RESID 10 (D): HA 4.781 4.781 4.908 -0.127 RESID 10 (D): CA 53.559 53.559 53.659 -0.100 RESID 10 (D): CB 42.983 42.983 43.351 -0.368 RESID 10 (D): H 7.800 7.800 7.792 0.008 RESID 11 (I): N 119.990 119.990 125.196 -5.206 RESID 11 (I): HA 3.791 3.791 4.638 -0.847 RESID 11 (I): CA 65.694 65.694 60.429 5.265 RESID 11 (I): CB 36.145 36.145 41.029 -4.884 RESID 11 (I): H 8.601 8.601 7.574 1.027 RESID 12 (F): CA 60.254 60.254 62.094 -1.840 RESID 12 (F): CB 40.503 40.503 38.767 1.736 RESID 13 (N): N 126.142 126.142 114.543 11.599 RESID 13 (N): C 173.971 173.971 174.946 -0.975 RESID 13 (N): CA 53.742 53.742 53.151 0.591 RESID 13 (N): CB 37.740 37.740 40.603 -2.863 RESID 13 (N): H 9.637 9.637 8.525 1.112 RESID 14 (N): N 117.599 117.599 119.592 -1.993 RESID 14 (N): HA 5.086 5.086 4.988 0.098 RESID 14 (N): C 172.907 172.907 173.504 -0.597 RESID 14 (N): CA 51.447 51.447 52.467 -1.020 RESID 14 (N): CB 41.145 41.145 42.623 -1.478 RESID 14 (N): H 8.261 8.261 7.889 0.372 RESID 15 (K): N 123.014 123.014 121.926 1.088 RESID 15 (K): HA 4.814 4.814 4.932 -0.118 RESID 15 (K): C 175.216 175.216 175.381 -0.165 RESID 15 (K): CA 54.230 54.230 55.348 -1.118 RESID 15 (K): CB 31.751 31.751 33.663 -1.912 RESID 15 (K): H 8.350 8.350 8.408 -0.058 RESID 16 (V): N 123.989 123.989 120.803 3.186 RESID 16 (V): HA 4.156 4.156 4.399 -0.243 RESID 16 (V): C 173.177 173.177 174.786 -1.609 RESID 16 (V): CA 59.373 59.373 59.822 -0.449 RESID 16 (V): CB 33.186 33.186 33.689 -0.503 RESID 16 (V): H 8.642 8.642 8.002 0.640 RESID 17 (N): N 119.870 119.870 122.668 -2.798 RESID 17 (N): HA 5.476 5.476 5.074 0.402 RESID 17 (N): C 174.527 174.527 173.702 0.825 RESID 17 (N): CA 50.363 50.363 53.315 -2.952 RESID 17 (N): CB 40.665 40.665 42.065 -1.399 RESID 17 (N): H 7.617 7.617 8.061 -0.444 RESID 18 (F): N 126.021 126.021 122.081 3.940 RESID 18 (F): HA 6.173 6.173 4.879 1.294 RESID 18 (F): C 174.816 174.816 174.366 0.450 RESID 18 (F): CA 52.231 52.231 57.246 -5.015 RESID 18 (F): CB 41.159 41.159 43.904 -2.745 RESID 18 (F): H 9.547 9.547 8.435 1.112 RESID 19 (E): N 121.898 121.898 123.905 -2.007 RESID 19 (E): HA 4.649 4.649 4.589 0.060 RESID 19 (E): C 174.617 174.617 175.237 -0.620 RESID 19 (E): CA 53.842 53.842 55.783 -1.942 RESID 19 (E): CB 30.919 30.919 31.436 -0.517 RESID 19 (E): H 8.404 8.404 8.542 -0.138 RESID 20 (L): N 126.961 126.961 126.803 0.158 RESID 20 (L): HA 4.573 4.573 4.928 -0.355 RESID 20 (L): C 174.463 174.463 174.467 -0.004 RESID 20 (L): CA 52.261 52.261 53.798 -1.537 RESID 20 (L): CB 42.543 42.543 46.021 -3.478 RESID 20 (L): H 9.108 9.108 8.438 0.670 RESID 21 (S): N 113.881 113.881 118.460 -4.579 RESID 21 (S): HA 5.229 5.229 4.771 0.458 RESID 21 (S): C 173.461 173.461 173.675 -0.214 RESID 21 (S): CA 55.146 55.146 56.948 -1.802 RESID 21 (S): CB 64.085 64.085 65.186 -1.101 RESID 21 (S): H 7.709 7.709 8.222 -0.513 RESID 22 (F): N 123.976 123.976 124.794 -0.818 RESID 22 (F): HA 4.996 4.996 5.127 -0.131 RESID 22 (F): C 173.453 173.453 175.190 -1.737 RESID 22 (F): CA 54.169 54.169 54.479 -0.310 RESID 22 (F): CB 40.912 40.912 39.767 1.145 RESID 22 (F): H 9.126 9.126 8.965 0.161 RESID 26 (P): C 174.963 174.963 175.842 -0.879 RESID 26 (P): CA 61.148 61.148 62.454 -1.306 RESID 26 (P): CB 30.808 30.808 30.842 -0.034 RESID 27 (S): N 110.428 110.428 116.495 -6.067 RESID 27 (S): HA 4.506 4.506 4.606 -0.100 RESID 27 (S): C 175.918 175.918 174.240 1.678 RESID 27 (S): CA 55.568 55.568 57.152 -1.584 RESID 27 (S): CB 63.920 63.920 65.964 -2.044 RESID 27 (S): H 7.741 7.741 7.446 0.295 RESID 28 (I): N 121.549 121.549 122.996 -1.447 RESID 28 (I): HA 3.586 3.586 4.275 -0.689 RESID 28 (I): CA 63.659 63.659 62.488 1.171 RESID 28 (I): CB 34.788 34.788 37.602 -2.814 RESID 28 (I): H 9.182 9.182 8.703 0.479 RESID 29 (S): N 107.809 107.809 115.736 -7.927 RESID 29 (S): HA 4.436 4.436 4.233 0.203 RESID 29 (S): C 176.793 176.793 176.270 0.523 RESID 29 (S): CA 56.264 56.264 60.537 -4.273 RESID 29 (S): CB 63.105 63.105 62.678 0.426 RESID 29 (S): H 7.445 7.445 8.474 -1.029 RESID 30 (E): N 124.633 124.633 120.477 4.156 RESID 30 (E): HA 4.080 4.080 4.178 -0.098 RESID 30 (E): C 179.372 179.372 178.908 0.464 RESID 30 (E): CA 57.998 57.998 59.070 -1.072 RESID 30 (E): CB 28.931 28.931 29.270 -0.339 RESID 30 (E): H 7.890 7.890 8.639 -0.749 RESID 31 (L): N 122.222 122.222 119.858 2.364 RESID 31 (L): HA 4.057 4.057 4.295 -0.238 RESID 31 (L): C 177.844 177.844 178.398 -0.554 RESID 31 (L): CA 57.285 57.285 58.354 -1.069 RESID 31 (L): CB 41.171 41.171 41.780 -0.609 RESID 31 (L): H 8.490 8.490 7.871 0.619 RESID 32 (T): N 115.628 115.628 113.136 2.492 RESID 32 (T): HA 3.620 3.620 4.079 -0.459 RESID 32 (T): C 175.673 175.673 176.730 -1.057 RESID 32 (T): CA 67.118 67.118 65.719 1.399 RESID 32 (T): CB 67.904 67.904 68.465 -0.561 RESID 32 (T): H 8.519 8.519 7.717 0.802 RESID 33 (R): N 121.040 121.040 121.125 -0.085 RESID 33 (R): HA 4.278 4.278 4.142 0.136 RESID 33 (R): C 179.408 179.408 178.772 0.636 RESID 33 (R): CA 58.612 58.612 58.193 0.419 RESID 33 (R): CB 29.372 29.372 28.527 0.845 RESID 33 (R): H 8.052 8.052 7.616 0.436 RESID 34 (S): N 115.412 115.412 116.821 -1.409 RESID 34 (S): HA 4.255 4.255 4.208 0.047 RESID 34 (S): CA 61.152 61.152 61.686 -0.534 RESID 34 (S): CB 62.359 62.359 63.121 -0.762 RESID 34 (S): H 8.112 8.112 7.584 0.528 RESID 35 (A): N 124.071 124.071 123.734 0.337 RESID 35 (A): HA 3.687 3.687 3.977 -0.290 RESID 35 (A): C 177.713 177.713 178.678 -0.965 RESID 35 (A): CA 54.325 54.325 54.950 -0.625 RESID 35 (A): CB 16.006 16.006 18.323 -2.317 RESID 35 (A): H 8.728 8.728 7.958 0.770 RESID 36 (E): N 116.036 116.036 116.994 -0.958 RESID 36 (E): HA 3.855 3.855 3.068 0.787 RESID 36 (E): C 180.382 180.382 178.807 1.575 RESID 36 (E): CA 59.651 59.651 58.850 0.801 RESID 36 (E): H 8.981 8.981 7.676 1.305 RESID 37 (T): N 118.853 118.853 110.975 7.878 RESID 37 (T): HA 3.943 3.943 3.961 -0.018 RESID 37 (T): C 175.199 175.199 175.875 -0.676 RESID 37 (T): CA 66.141 66.141 64.545 1.596 RESID 37 (T): CB 67.965 67.965 68.662 -0.697 RESID 37 (T): H 8.317 8.317 7.328 0.989 RESID 38 (A): N 123.902 123.902 124.804 -0.902 RESID 38 (A): HA 3.959 3.959 3.624 0.335 RESID 38 (A): C 180.402 180.402 179.643 0.759 RESID 38 (A): CA 54.058 54.058 54.630 -0.572 RESID 38 (A): CB 16.346 16.346 17.983 -1.637 RESID 38 (A): H 7.567 7.567 7.202 0.364 RESID 39 (F): N 114.925 114.925 116.152 -1.227 RESID 39 (F): HA 4.416 4.416 4.193 0.223 RESID 39 (F): C 179.142 179.142 177.774 1.368 RESID 39 (F): CA 59.045 59.045 57.710 1.335 RESID 39 (F): CB 38.009 38.009 37.169 0.840 RESID 39 (F): H 8.508 8.508 7.339 1.169 RESID 40 (S): N 118.703 118.703 115.697 3.006 RESID 40 (S): HA 4.388 4.388 3.349 1.039 RESID 40 (S): C 176.669 176.669 175.967 0.702 RESID 40 (S): CA 62.659 62.659 61.029 1.630 RESID 40 (S): CB 61.809 61.809 62.355 -0.546 RESID 40 (S): H 8.736 8.736 7.797 0.939 RESID 41 (N): N 124.178 124.178 120.400 3.778 RESID 41 (N): HA 4.511 4.511 4.391 0.120 RESID 41 (N): C 177.569 177.569 177.398 0.171 RESID 41 (N): CA 54.704 54.704 55.543 -0.839 RESID 41 (N): CB 35.564 35.564 37.816 -2.252 RESID 41 (N): H 8.303 8.303 8.083 0.220 RESID 42 (E): N 124.062 124.062 120.387 3.675 RESID 42 (E): HA 4.500 4.500 4.114 0.386 RESID 42 (E): CA 58.133 58.133 58.837 -0.704 RESID 42 (E): CB 28.179 28.179 29.755 -1.576 RESID 42 (E): H 8.026 8.026 7.444 0.582 RESID 43 (I): N 119.669 119.669 119.189 0.480 RESID 43 (I): HA 4.314 4.314 3.607 0.707 RESID 43 (I): C 177.564 177.564 177.736 -0.172 RESID 43 (I): CA 65.865 65.865 63.685 2.180 RESID 43 (I): CB 37.377 37.377 37.006 0.371 RESID 43 (I): H 8.592 8.592 7.895 0.697 RESID 44 (S): N 112.036 112.036 115.383 -3.347 RESID 44 (S): HA 4.144 4.144 4.092 0.052 RESID 44 (S): C 176.824 176.824 176.419 0.405 RESID 44 (S): CA 60.378 60.378 60.883 -0.505 RESID 44 (S): CB 60.909 60.909 63.408 -2.499 RESID 44 (S): H 7.747 7.747 8.083 -0.336 RESID 45 (L): N 119.868 119.868 120.646 -0.778 RESID 45 (L): HA 4.217 4.217 4.193 0.024 RESID 45 (L): C 179.322 179.322 178.127 1.195 RESID 45 (L): CA 56.083 56.083 56.609 -0.526 RESID 45 (L): CB 41.754 41.754 41.927 -0.173 RESID 45 (L): H 7.751 7.751 7.411 0.340 RESID 46 (R): N 115.109 115.109 118.849 -3.740 RESID 46 (R): HA 4.428 4.428 4.170 0.258 RESID 46 (R): C 176.822 176.822 176.910 -0.088 RESID 46 (R): CA 53.391 53.391 56.750 -3.359 RESID 46 (R): CB 30.594 30.594 30.186 0.408 RESID 46 (R): H 7.953 7.953 7.440 0.513 RESID 47 (R): N 122.194 122.194 119.504 2.690 RESID 47 (R): HA 3.902 3.902 4.756 -0.854 RESID 47 (R): C 173.997 173.997 175.110 -1.113 RESID 47 (R): CA 53.940 53.940 53.647 0.293 RESID 47 (R): CB 29.566 29.566 30.196 -0.630 RESID 47 (R): H 7.843 7.843 8.291 -0.448 RESID 48 (P): C 176.662 176.662 176.491 0.171 RESID 48 (P): CA 60.928 60.928 64.036 -3.108 RESID 48 (P): CB 30.997 30.997 32.417 -1.420 RESID 49 (D): N 118.162 118.162 114.416 3.746 RESID 49 (D): HA 4.230 4.230 4.655 -0.425 RESID 49 (D): C 176.693 176.693 175.072 1.621 RESID 49 (D): CA 55.636 55.636 53.522 2.114 RESID 49 (D): CB 39.963 39.963 41.735 -1.772 RESID 49 (D): H 8.392 8.392 7.645 0.747 RESID 50 (N): N 112.476 112.476 115.124 -2.648 RESID 50 (N): HA 4.541 4.541 4.482 0.059 RESID 50 (N): C 174.429 174.429 173.952 0.477 RESID 50 (N): CA 51.990 51.990 54.682 -2.692 RESID 50 (N): CB 36.092 36.092 38.736 -2.644 RESID 50 (N): H 8.063 8.063 8.891 -0.828 RESID 51 (V): N 124.117 124.117 116.227 7.890 RESID 51 (V): HA 4.221 4.221 4.636 -0.415 RESID 51 (V): C 172.818 172.818 173.668 -0.850 RESID 51 (V): CA 58.169 58.169 58.308 -0.139 RESID 51 (V): CB 32.679 32.679 33.912 -1.233 RESID 51 (V): H 7.481 7.481 7.371 0.110 RESID 52 (P): HA 3.766 3.766 4.723 -0.957 RESID 52 (P): C 176.467 176.467 176.212 0.255 RESID 52 (P): CA 60.048 60.048 63.577 -3.529 RESID 52 (P): CB 29.084 29.084 32.272 -3.188 RESID 53 (S): N 116.636 116.636 118.219 -1.583 RESID 53 (S): HA 4.766 4.766 4.427 0.339 RESID 53 (S): C 173.891 173.891 174.669 -0.778 RESID 53 (S): CA 58.770 58.770 58.923 -0.153 RESID 53 (S): CB 62.327 62.327 63.684 -1.357 RESID 53 (S): H 8.633 8.633 8.402 0.231 RESID 54 (H): N 120.570 120.570 117.570 3.000 RESID 54 (H): HA 4.838 4.838 4.114 0.724 RESID 54 (H): C 172.328 172.328 174.899 -2.571 RESID 54 (H): CA 54.734 54.734 58.361 -3.627 RESID 54 (H): CB 28.633 28.633 28.320 0.313 RESID 54 (H): H 7.535 7.535 8.357 -0.822 RESID 55 (K): N 118.551 118.551 120.996 -2.445 RESID 55 (K): HA 4.407 4.407 4.058 0.349 RESID 55 (K): C 174.168 174.168 174.767 -0.599 RESID 55 (K): CA 53.348 53.348 55.311 -1.963 RESID 55 (K): CB 33.649 33.649 33.807 -0.158 RESID 55 (K): H 8.705 8.705 7.893 0.812 RESID 56 (F): N 124.637 124.637 120.925 3.712 RESID 56 (F): HA 4.616 4.616 4.865 -0.249 RESID 56 (F): C 174.223 174.223 174.793 -0.570 RESID 56 (F): CA 56.190 56.190 56.767 -0.577 RESID 56 (F): CB 36.387 36.387 39.983 -3.595 RESID 56 (F): H 8.945 8.945 8.168 0.777 RESID 57 (H): N 127.585 127.585 120.546 7.039 RESID 57 (H): HA 4.794 4.794 5.047 -0.253 RESID 57 (H): C 172.694 172.694 174.935 -2.241 RESID 57 (H): CA 53.483 53.483 54.659 -1.176 RESID 57 (H): CB 30.798 30.798 32.021 -1.223 RESID 57 (H): H 7.867 7.867 8.303 -0.436 RESID 58 (S): N 117.490 117.490 118.606 -1.116 RESID 58 (S): HA 4.780 4.780 4.835 -0.055 RESID 58 (S): C 176.131 176.131 174.452 1.679 RESID 58 (S): CA 57.243 57.243 58.892 -1.649 RESID 58 (S): CB 63.583 63.583 64.114 -0.531 RESID 58 (S): H 9.345 9.345 8.690 0.655 RESID 59 (S): N 120.126 120.126 120.699 -0.573 RESID 59 (S): HA 4.590 4.590 4.630 -0.040 RESID 59 (S): C 174.912 174.912 174.779 0.133 RESID 59 (S): CA 56.885 56.885 58.904 -2.018 RESID 59 (S): CB 63.075 63.075 63.868 -0.793 RESID 59 (S): H 9.370 9.370 8.757 0.613 RESID 60 (K): N 120.064 120.064 122.819 -2.755 RESID 60 (K): HA 4.555 4.555 4.769 -0.214 RESID 60 (K): C 173.472 173.472 174.547 -1.075 RESID 60 (K): CA 55.235 55.235 55.575 -0.340 RESID 60 (K): CB 33.127 33.127 34.098 -0.971 RESID 60 (K): H 7.555 7.555 7.799 -0.244 RESID 61 (I): N 121.990 121.990 123.675 -1.685 RESID 61 (I): HA 5.296 5.296 5.128 0.168 RESID 61 (I): C 175.756 175.756 175.474 0.282 RESID 61 (I): CA 60.014 60.014 59.891 0.123 RESID 61 (I): CB 39.800 39.800 40.751 -0.951 RESID 61 (I): H 8.841 8.841 8.753 0.088 RESID 62 (K): N 124.817 124.817 122.970 1.847 RESID 62 (K): HA 5.598 5.598 4.960 0.638 RESID 62 (K): C 174.282 174.282 174.382 -0.100 RESID 62 (K): CA 53.515 53.515 55.422 -1.907 RESID 62 (K): CB 36.751 36.751 37.482 -0.731 RESID 62 (K): H 9.530 9.530 8.778 0.752 RESID 63 (M): N 121.957 121.957 124.814 -2.857 RESID 63 (M): HA 5.587 5.587 5.131 0.456 RESID 63 (M): C 174.111 174.111 174.149 -0.038 RESID 63 (M): CA 52.843 52.843 54.729 -1.886 RESID 63 (M): CB 37.451 37.451 36.097 1.354 RESID 63 (M): H 10.034 10.034 9.250 0.784 RESID 64 (Y): N 129.415 129.415 128.659 0.756 RESID 64 (Y): HA 3.674 3.674 4.267 -0.593 RESID 64 (Y): C 173.302 173.302 173.053 0.249 RESID 64 (Y): CA 57.562 57.562 57.196 0.366 RESID 64 (Y): CB 35.197 35.197 40.054 -4.857 RESID 64 (Y): H 8.714 8.714 8.796 -0.082 RESID 65 (D): N 131.284 131.284 127.263 4.021 RESID 65 (D): HA 4.521 4.521 4.778 -0.257 RESID 65 (D): C 176.009 176.009 175.137 0.872 RESID 65 (D): CA 52.015 52.015 52.816 -0.801 RESID 65 (D): CB 41.323 41.323 42.954 -1.631 RESID 65 (D): H 8.250 8.250 7.388 0.862 RESID 66 (E): N 125.474 125.474 122.067 3.407 RESID 66 (E): HA 3.740 3.740 3.869 -0.129 RESID 66 (E): C 177.495 177.495 176.419 1.076 RESID 66 (E): CA 57.272 57.272 58.667 -1.395 RESID 66 (E): CB 28.770 28.770 29.567 -0.797 RESID 66 (E): H 8.608 8.608 8.650 -0.042 RESID 67 (E): N 119.296 119.296 119.279 0.017 RESID 67 (E): HA 4.121 4.121 4.139 -0.018 RESID 67 (E): C 178.509 178.509 177.347 1.162 RESID 67 (E): CA 57.122 57.122 58.158 -1.036 RESID 67 (E): CB 28.452 28.452 29.247 -0.795 RESID 67 (E): H 8.264 8.264 8.238 0.026 RESID 68 (L): N 117.038 117.038 115.894 1.144 RESID 68 (L): HA 4.174 4.174 4.580 -0.406 RESID 68 (L): C 176.938 176.938 177.326 -0.388 RESID 68 (L): CA 53.174 53.174 54.584 -1.410 RESID 68 (L): CB 41.976 41.976 42.580 -0.604 RESID 68 (L): H 7.775 7.775 7.476 0.299 RESID 69 (N): N 117.375 117.375 116.215 1.160 RESID 69 (N): HA 3.943 3.943 4.118 -0.175 RESID 69 (N): CA 53.100 53.100 54.199 -1.099 RESID 69 (N): CB 35.740 35.740 37.884 -2.144 RESID 69 (N): H 8.171 8.171 7.895 0.276 RESID 70 (K): N 113.681 113.681 117.414 -3.733 RESID 70 (K): HA 4.620 4.620 4.735 -0.115 RESID 70 (K): CA 53.634 53.634 54.604 -0.970 RESID 70 (K): CB 35.736 35.736 35.822 -0.086 RESID 70 (K): H 7.009 7.009 7.381 -0.372 RESID 71 (W): N 121.885 121.885 123.489 -1.604 RESID 71 (W): HA 5.139 5.139 4.948 0.191 RESID 71 (W): C 176.785 176.785 176.865 -0.080 RESID 71 (W): CA 55.751 55.751 58.618 -2.867 RESID 71 (W): CB 28.924 28.924 29.850 -0.926 RESID 71 (W): H 8.783 8.783 8.593 0.190 RESID 72 (V): N 118.730 118.730 123.524 -4.794 RESID 72 (V): HA 4.903 4.903 4.782 0.121 RESID 72 (V): C 175.439 175.439 174.874 0.565 RESID 72 (V): CA 57.816 57.816 59.353 -1.537 RESID 72 (V): CB 34.216 34.216 35.522 -1.306 RESID 72 (V): H 9.692 9.692 9.053 0.639 RESID 73 (D): N 123.194 123.194 123.734 -0.540 RESID 73 (D): HA 4.749 4.749 4.643 0.106 RESID 73 (D): CA 55.429 55.429 54.085 1.344 RESID 73 (D): CB 39.838 39.838 41.746 -1.908 RESID 73 (D): H 8.848 8.848 8.334 0.514 RESID 74 (L): N 125.684 125.684 121.045 4.639 RESID 74 (L): HA 4.535 4.535 4.491 0.044 RESID 74 (L): C 174.390 174.390 176.405 -2.015 RESID 74 (L): CA 53.685 53.685 55.115 -1.430 RESID 74 (L): CB 40.346 40.346 42.605 -2.259 RESID 74 (L): H 8.676 8.676 8.415 0.261 RESID 75 (I): N 125.355 125.355 124.842 0.513 RESID 75 (I): HA 4.511 4.511 4.507 0.004 RESID 75 (I): C 175.804 175.804 175.461 0.343 RESID 75 (I): CA 60.045 60.045 59.622 0.423 RESID 75 (I): CB 39.599 39.599 38.595 1.004 RESID 75 (I): H 9.536 9.536 8.343 1.193 RESID 76 (R): N 120.539 120.539 120.998 -0.459 RESID 76 (R): HA 4.757 4.757 4.549 0.208 RESID 76 (R): C 176.334 176.334 176.717 -0.383 RESID 76 (R): CA 54.003 54.003 55.676 -1.673 RESID 76 (R): CB 33.792 33.792 31.947 1.845 RESID 76 (R): H 8.727 8.727 8.393 0.334 RESID 77 (E): N 122.107 122.107 118.645 3.462 RESID 77 (E): HA 3.829 3.829 4.091 -0.262 RESID 77 (E): C 177.281 177.281 175.817 1.464 RESID 77 (E): CA 58.665 58.665 58.967 -0.302 RESID 77 (E): CB 27.456 27.456 28.750 -1.294 RESID 77 (E): H 9.306 9.306 9.052 0.254 RESID 78 (D): N 115.471 115.471 117.697 -2.226 RESID 78 (D): HA 4.787 4.787 4.829 -0.042 RESID 78 (D): C 176.922 176.922 177.194 -0.272 RESID 78 (D): CA 53.900 53.900 54.436 -0.536 RESID 78 (D): CB 38.605 38.605 41.408 -2.803 RESID 78 (D): H 8.116 8.116 7.763 0.353 RESID 79 (Q): N 116.954 116.954 118.629 -1.675 RESID 79 (Q): HA 4.107 4.107 4.130 -0.023 RESID 79 (Q): C 177.179 177.179 176.116 1.063 RESID 79 (Q): CA 56.684 56.684 58.223 -1.539 RESID 79 (Q): CB 32.030 32.030 27.464 4.566 RESID 79 (Q): H 7.589 7.589 8.565 -0.976 RESID 80 (L): N 114.931 114.931 112.995 1.936 RESID 80 (L): HA 4.279 4.279 4.726 -0.447 RESID 80 (L): C 176.537 176.537 176.551 -0.014 RESID 80 (L): CA 55.009 55.009 53.844 1.165 RESID 80 (L): CB 42.590 42.590 41.462 1.128 RESID 80 (L): H 7.525 7.525 7.485 0.040 RESID 81 (T): N 111.532 111.532 118.993 -7.461 RESID 81 (T): HA 4.798 4.798 3.904 0.894 RESID 81 (T): C 173.632 173.632 173.693 -0.061 RESID 81 (T): CA 58.893 58.893 65.029 -6.136 RESID 81 (T): CB 71.124 71.124 69.074 2.050 RESID 81 (T): H 7.243 7.243 7.396 -0.153 RESID 82 (D): N 121.672 121.672 124.222 -2.550 RESID 82 (D): HA 3.659 3.659 3.821 -0.162 RESID 82 (D): C 177.139 177.139 176.295 0.844 RESID 82 (D): CA 55.090 55.090 55.561 -0.471 RESID 82 (D): CB 40.164 40.164 39.481 0.683 RESID 82 (D): H 8.434 8.434 8.601 -0.167 RESID 83 (Y): N 125.759 125.759 113.087 12.672 RESID 83 (Y): HA 3.536 3.536 4.103 -0.567 RESID 83 (Y): C 175.764 175.764 176.144 -0.380 RESID 83 (Y): CA 59.897 59.897 60.032 -0.135 RESID 83 (Y): CB 37.491 37.491 36.769 0.723 RESID 83 (Y): H 9.623 9.623 8.021 1.602 RESID 84 (C): N 116.406 116.406 119.334 -2.928 RESID 84 (C): HA 4.572 4.572 3.919 0.653 RESID 84 (C): C 170.458 170.458 173.339 -2.881 RESID 84 (C): CA 56.588 56.588 60.067 -3.479 RESID 84 (C): CB 27.649 27.649 28.448 -0.799 RESID 84 (C): H 8.086 8.086 8.079 0.007 RESID 85 (Q): N 119.803 119.803 121.711 -1.908 RESID 85 (Q): HA 4.958 4.958 4.648 0.310 RESID 85 (Q): CA 53.660 53.660 54.713 -1.053 RESID 85 (Q): CB 28.920 28.920 31.456 -2.536 RESID 85 (Q): H 9.336 9.336 8.218 1.118 RESID 86 (L): N 126.206 126.206 123.847 2.359 RESID 86 (L): HA 6.136 6.136 4.810 1.326 RESID 86 (L): CA 51.761 51.761 54.059 -2.298 RESID 86 (L): CB 43.592 43.592 45.008 -1.416 RESID 86 (L): H 9.550 9.550 8.310 1.240 RESID 87 (Y): N 124.878 124.878 124.258 0.620 RESID 87 (Y): HA 5.193 5.193 4.900 0.293 RESID 87 (Y): C 173.274 173.274 173.293 -0.019 RESID 87 (Y): CA 56.408 56.408 56.890 -0.482 RESID 87 (Y): CB 41.175 41.175 42.626 -1.451 RESID 87 (Y): H 9.704 9.704 8.548 1.156 RESID 88 (V): N 128.251 128.251 125.093 3.158 RESID 88 (V): HA 4.738 4.738 4.384 0.354 RESID 88 (V): C 173.695 173.695 174.555 -0.860 RESID 88 (V): CA 60.442 60.442 60.842 -0.400 RESID 88 (V): CB 31.882 31.882 33.470 -1.588 RESID 88 (V): H 8.197 8.197 7.972 0.225 RESID 89 (F): N 125.336 125.336 127.016 -1.680 RESID 89 (F): HA 4.568 4.568 4.870 -0.302 RESID 89 (F): C 175.594 175.594 174.216 1.378 RESID 89 (F): CA 57.083 57.083 57.204 -0.121 RESID 89 (F): CB 40.211 40.211 41.340 -1.129 RESID 89 (F): H 8.857 8.857 9.173 -0.316 RESID 90 (Q): N 118.285 118.285 122.071 -3.786 RESID 90 (Q): HA 5.341 5.341 4.970 0.371 RESID 90 (Q): CA 53.230 53.230 52.835 0.395 RESID 90 (Q): CB 31.523 31.523 33.340 -1.817 RESID 90 (Q): H 8.521 8.521 8.332 0.189 RESID 91 (P): HA 4.140 4.140 4.813 -0.673 RESID 91 (P): CA 63.355 63.355 61.562 1.793 RESID 91 (P): CB 30.623 30.623 31.267 -0.644 RESID 92 (P): C 175.790 175.790 176.762 -0.972 RESID 92 (P): CA 62.085 62.085 62.411 -0.326 RESID 93 (N): N 129.941 129.941 116.527 13.414 RESID 93 (N): HA 4.086 4.086 4.400 -0.314 RESID 93 (N): CA 52.760 52.760 54.651 -1.891 RESID 93 (N): H 7.895 7.895 8.366 -0.471 RESID 94 (E): N 116.822 116.822 118.128 -1.306 RESID 94 (E): HA 4.768 4.768 4.222 0.546 RESID 94 (E): C 176.472 176.472 175.078 1.394 RESID 94 (E): CA 56.442 56.442 55.765 0.677 RESID 94 (E): H 8.154 8.154 7.759 0.395 RESID 95 (W): N 117.276 117.276 121.436 -4.160 RESID 95 (W): HA 4.710 4.710 4.509 0.201 RESID 95 (W): C 178.553 178.553 176.866 1.687 RESID 95 (W): CA 57.790 57.790 57.014 0.776 RESID 95 (W): CB 29.392 29.392 28.113 1.279 RESID 95 (W): H 7.443 7.443 7.451 -0.008 RESID 96 (H): N 119.616 119.616 116.642 2.974 RESID 96 (H): HA 4.963 4.963 4.453 0.510 RESID 96 (H): C 175.287 175.287 175.377 -0.090 RESID 96 (H): CA 53.688 53.688 56.411 -2.723 RESID 96 (H): CB 31.404 31.404 29.733 1.671 RESID 96 (H): H 8.578 8.578 8.197 0.381 RESID 97 (K): N 124.949 124.949 122.174 2.775 RESID 97 (K): HA 4.530 4.530 4.248 0.282 RESID 97 (K): C 175.296 175.296 176.499 -1.203 RESID 97 (K): CA 54.256 54.256 55.901 -1.645 RESID 97 (K): CB 33.260 33.260 32.817 0.443 RESID 97 (K): H 8.663 8.663 7.481 1.182 RESID 98 (E): N 122.717 122.717 122.907 -0.190 RESID 98 (E): HA 4.773 4.773 4.376 0.397 RESID 98 (E): C 176.262 176.262 175.791 0.471 RESID 98 (E): CA 55.303 55.303 57.039 -1.736 RESID 98 (E): CB 29.037 29.037 30.242 -1.205 RESID 98 (E): H 8.612 8.612 8.582 0.030 RESID 99 (S): N 120.989 120.989 117.552 3.437 RESID 99 (S): HA 4.826 4.826 4.595 0.231 RESID 99 (S): CA 56.283 56.283 57.645 -1.362 RESID 99 (S): CB 66.005 66.005 64.845 1.160 RESID 99 (S): H 8.238 8.238 8.212 0.026 RESID 100 (Q): N 123.467 123.467 121.724 1.743 RESID 100 (Q): HA 4.781 4.781 4.485 0.296 RESID 100 (Q): C 175.603 175.603 175.533 0.070 RESID 100 (Q): CA 54.576 54.576 55.565 -0.989 RESID 100 (Q): H 8.239 8.239 8.452 -0.213 RESID 101 (K): N 119.556 119.556 120.504 -0.948 RESID 101 (K): HA 4.780 4.780 4.283 0.497 RESID 101 (K): C 176.011 176.011 176.688 -0.677 RESID 101 (K): CA 56.113 56.113 56.114 -0.001 RESID 101 (K): CB 33.508 33.508 32.954 0.554 RESID 101 (K): H 7.339 7.339 8.327 -0.988 RESID 102 (E): N 120.280 120.280 120.131 0.149 RESID 102 (E): HA 4.044 4.044 4.327 -0.283 RESID 102 (E): C 176.058 176.058 176.770 -0.712 RESID 102 (E): CA 55.167 55.167 57.331 -2.164 RESID 102 (E): CB 28.974 28.974 30.182 -1.208 RESID 102 (E): H 8.506 8.506 8.568 -0.062 RESID 103 (I): N 124.001 124.001 115.218 8.783 RESID 103 (I): HA 3.927 3.927 4.553 -0.626 RESID 103 (I): C 174.491 174.491 173.584 0.907 RESID 103 (I): CA 58.695 58.695 57.892 0.803 RESID 103 (I): CB 37.060 37.060 36.844 0.216 RESID 103 (I): H 8.547 8.547 8.064 0.483 RESID 105 (P): HA 4.368 4.368 4.292 0.076 RESID 105 (P): C 176.720 176.720 176.456 0.264 RESID 105 (P): CA 61.702 61.702 62.651 -0.949 RESID 105 (P): CB 30.859 30.859 31.925 -1.066 RESID 106 (A): N 125.340 125.340 124.766 0.574 RESID 106 (A): HA 4.047 4.047 4.181 -0.134 RESID 106 (A): C 177.824 177.824 177.265 0.559 RESID 106 (A): CA 51.771 51.771 52.133 -0.362 RESID 106 (A): CB 17.804 17.804 19.400 -1.596 RESID 106 (A): H 8.529 8.529 8.365 0.164 RESID 107 (M): N 119.863 119.863 121.342 -1.479 RESID 107 (M): HA 4.975 4.975 4.677 0.298 RESID 107 (M): C 175.822 175.822 175.227 0.595 RESID 107 (M): CA 52.194 52.194 54.754 -2.560 RESID 107 (M): CB 35.703 35.703 33.525 2.178 RESID 107 (M): H 8.513 8.513 8.332 0.181 RESID 108 (K): N 123.688 123.688 122.404 1.284 RESID 108 (K): HA 4.658 4.658 4.730 -0.072 RESID 108 (K): C 174.241 174.241 174.888 -0.647 RESID 108 (K): CA 54.057 54.057 53.989 0.068 RESID 108 (K): CB 30.358 30.358 32.175 -1.817 RESID 108 (K): H 8.741 8.741 8.356 0.385 N HA C CA CB H RESID 3 (F): 3.513 -0.291 -0.646 -1.082 -0.932 0.880 RESID 4 (L): 8.387 0.949 1.518 -0.293 -0.555 -0.207 RESID 5 (V): -0.016 -0.446 -0.736 0.241 -0.135 0.191 RESID 6 (Q): -0.080 0.141 0.644 -0.230 -1.135 0.691 RESID 7 (V): 0.601 -0.194 -1.328 -0.774 -1.256 1.407 RESID 8 (A): 1.191 1.017 0.248 -2.421 -0.733 0.166 RESID 9 (A): -4.274 -1.135 0.960 -0.482 -2.051 0.158 RESID 10 (D): -0.252 -0.127 ----- -0.100 -0.368 0.008 RESID 11 (I): -5.206 -0.847 ----- 5.265 -4.884 1.027 RESID 12 (F): ----- ----- ----- -1.840 1.736 ----- RESID 13 (N): 11.599 ----- -0.975 0.591 -2.863 1.112 RESID 14 (N): -1.993 0.098 -0.597 -1.020 -1.478 0.372 RESID 15 (K): 1.088 -0.118 -0.165 -1.118 -1.912 -0.058 RESID 16 (V): 3.186 -0.243 -1.609 -0.449 -0.503 0.640 RESID 17 (N): -2.798 0.402 0.825 -2.952 -1.399 -0.444 RESID 18 (F): 3.940 1.294 0.450 -5.015 -2.745 1.112 RESID 19 (E): -2.007 0.060 -0.620 -1.942 -0.517 -0.138 RESID 20 (L): 0.158 -0.355 -0.004 -1.537 -3.478 0.670 RESID 21 (S): -4.579 0.458 -0.214 -1.802 -1.101 -0.513 RESID 22 (F): -0.818 -0.131 -1.737 -0.310 1.145 0.161 RESID 26 (P): ----- ----- -0.879 -1.306 -0.034 ----- RESID 27 (S): -6.067 -0.100 1.678 -1.584 -2.044 0.295 RESID 28 (I): -1.447 -0.689 ----- 1.171 -2.814 0.479 RESID 29 (S): -7.927 0.203 0.523 -4.273 0.426 -1.029 RESID 30 (E): 4.156 -0.098 0.464 -1.072 -0.339 -0.749 RESID 31 (L): 2.364 -0.238 -0.554 -1.069 -0.609 0.619 RESID 32 (T): 2.492 -0.459 -1.057 1.399 -0.561 0.802 RESID 33 (R): -0.085 0.136 0.636 0.419 0.845 0.436 RESID 34 (S): -1.409 0.047 ----- -0.534 -0.762 0.528 RESID 35 (A): 0.337 -0.290 -0.965 -0.625 -2.317 0.770 RESID 36 (E): -0.958 0.787 1.575 0.801 ----- 1.305 RESID 37 (T): 7.878 -0.018 -0.676 1.596 -0.697 0.989 RESID 38 (A): -0.902 0.335 0.759 -0.572 -1.637 0.364 RESID 39 (F): -1.227 0.223 1.368 1.335 0.840 1.169 RESID 40 (S): 3.006 1.039 0.702 1.630 -0.546 0.939 RESID 41 (N): 3.778 0.120 0.171 -0.839 -2.252 0.220 RESID 42 (E): 3.675 0.386 ----- -0.704 -1.576 0.582 RESID 43 (I): 0.480 0.707 -0.172 2.180 0.371 0.697 RESID 44 (S): -3.347 0.052 0.405 -0.505 -2.499 -0.336 RESID 45 (L): -0.778 0.024 1.195 -0.526 -0.173 0.340 RESID 46 (R): -3.740 0.258 -0.088 -3.359 0.408 0.513 RESID 47 (R): 2.690 -0.854 -1.113 0.293 -0.630 -0.448 RESID 48 (P): ----- ----- 0.171 -3.108 -1.420 ----- RESID 49 (D): 3.746 -0.425 1.621 2.114 -1.772 0.747 RESID 50 (N): -2.648 0.059 0.477 -2.692 -2.644 -0.828 RESID 51 (V): 7.890 -0.415 -0.850 -0.139 -1.233 0.110 RESID 52 (P): ----- -0.957 0.255 -3.529 -3.188 ----- RESID 53 (S): -1.583 0.339 -0.778 -0.153 -1.357 0.231 RESID 54 (H): 3.000 0.724 -2.571 -3.627 0.313 -0.822 RESID 55 (K): -2.445 0.349 -0.599 -1.963 -0.158 0.812 RESID 56 (F): 3.712 -0.249 -0.570 -0.577 -3.595 0.777 RESID 57 (H): 7.039 -0.253 -2.241 -1.176 -1.223 -0.436 RESID 58 (S): -1.116 -0.055 1.679 -1.649 -0.531 0.655 RESID 59 (S): -0.573 -0.040 0.133 -2.018 -0.793 0.613 RESID 60 (K): -2.755 -0.214 -1.075 -0.340 -0.971 -0.244 RESID 61 (I): -1.685 0.168 0.282 0.123 -0.951 0.088 RESID 62 (K): 1.847 0.638 -0.100 -1.907 -0.731 0.752 RESID 63 (M): -2.857 0.456 -0.038 -1.886 1.354 0.784 RESID 64 (Y): 0.756 -0.593 0.249 0.366 -4.857 -0.082 RESID 65 (D): 4.021 -0.257 0.872 -0.801 -1.631 0.862 RESID 66 (E): 3.407 -0.129 1.076 -1.395 -0.797 -0.042 RESID 67 (E): 0.017 -0.018 1.162 -1.036 -0.795 0.026 RESID 68 (L): 1.144 -0.406 -0.388 -1.410 -0.604 0.299 RESID 69 (N): 1.160 -0.175 ----- -1.099 -2.144 0.276 RESID 70 (K): -3.733 -0.115 ----- -0.970 -0.086 -0.372 RESID 71 (W): -1.604 0.191 -0.080 -2.867 -0.926 0.190 RESID 72 (V): -4.794 0.121 0.565 -1.537 -1.306 0.639 RESID 73 (D): -0.540 0.106 ----- 1.344 -1.908 0.514 RESID 74 (L): 4.639 0.044 -2.015 -1.430 -2.259 0.261 RESID 75 (I): 0.513 0.004 0.343 0.423 1.004 1.193 RESID 76 (R): -0.459 0.208 -0.383 -1.673 1.845 0.334 RESID 77 (E): 3.462 -0.262 1.464 -0.302 -1.294 0.254 RESID 78 (D): -2.226 -0.042 -0.272 -0.536 -2.803 0.353 RESID 79 (Q): -1.675 -0.023 1.063 -1.539 4.566 -0.976 RESID 80 (L): 1.936 -0.447 -0.014 1.165 1.128 0.040 RESID 81 (T): -7.461 0.894 -0.061 -6.136 2.050 -0.153 RESID 82 (D): -2.550 -0.162 0.844 -0.471 0.683 -0.167 RESID 83 (Y): 12.672 -0.567 -0.380 -0.135 0.723 1.602 RESID 84 (C): -2.928 0.653 -2.881 -3.479 -0.799 0.007 RESID 85 (Q): -1.908 0.310 ----- -1.053 -2.536 1.118 RESID 86 (L): 2.359 1.326 ----- -2.298 -1.416 1.240 RESID 87 (Y): 0.620 0.293 -0.019 -0.482 -1.451 1.156 RESID 88 (V): 3.158 0.354 -0.860 -0.400 -1.588 0.225 RESID 89 (F): -1.680 -0.302 1.378 -0.121 -1.129 -0.316 RESID 90 (Q): -3.786 0.371 ----- 0.395 -1.817 0.189 RESID 91 (P): ----- -0.673 ----- 1.793 -0.644 ----- RESID 92 (P): ----- ----- -0.972 -0.326 ----- ----- RESID 93 (N): 13.414 -0.314 ----- -1.891 ----- -0.471 RESID 94 (E): -1.306 0.546 1.394 0.677 ----- 0.395 RESID 95 (W): -4.160 0.201 1.687 0.776 1.279 -0.008 RESID 96 (H): 2.974 0.510 -0.090 -2.723 1.671 0.381 RESID 97 (K): 2.775 0.282 -1.203 -1.645 0.443 1.182 RESID 98 (E): -0.190 0.397 0.471 -1.736 -1.205 0.030 RESID 99 (S): 3.437 0.231 ----- -1.362 1.160 0.026 RESID 100 (Q): 1.743 0.296 0.070 -0.989 ----- -0.213 RESID 101 (K): -0.948 0.497 -0.677 -0.001 0.554 -0.988 RESID 102 (E): 0.149 -0.283 -0.712 -2.164 -1.208 -0.062 RESID 103 (I): 8.783 -0.626 0.907 0.803 0.216 0.483 RESID 105 (P): ----- 0.076 0.264 -0.949 -1.066 ----- RESID 106 (A): 0.574 -0.134 0.559 -0.362 -1.596 0.164 RESID 107 (M): -1.479 0.298 0.595 -2.560 2.178 0.181 RESID 108 (K): 1.284 -0.072 -0.647 0.068 -1.817 0.385 DATA CS_STAT_INFO N RMS: 3.929 ppm Count: 96 Average Difference: -0.604 +/- 3.902 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 98 Average Difference: -0.049 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 88 Average Difference: 0.016 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.790 ppm Count: 103 Average Difference: 0.833 +/- 1.592 ppm DATA CS_STAT_INFO CB RMS: 1.704 ppm Count: 98 Average Difference: 0.838 +/- 1.492 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 96 Average Difference: -0.301 +/- 0.569 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 124.638 -0.790 RESID 2 (A): HA 4.407 4.407 4.658 -0.251 RESID 2 (A): C 175.678 175.678 175.688 -0.010 RESID 2 (A): CA 51.309 51.309 51.364 -0.055 RESID 2 (A): CB 19.171 19.171 21.384 -2.213 RESID 2 (A): H 7.914 7.914 7.896 0.018 RESID 3 (F): N 124.636 124.636 120.956 3.680 RESID 3 (F): HA 4.605 4.605 4.904 -0.299 RESID 3 (F): C 173.742 173.742 174.460 -0.718 RESID 3 (F): CA 56.250 56.250 57.316 -1.066 RESID 3 (F): CB 39.930 39.930 40.908 -0.978 RESID 3 (F): H 9.060 9.060 8.245 0.815 RESID 4 (L): N 130.373 130.373 122.827 7.546 RESID 4 (L): HA 5.622 5.622 4.709 0.913 RESID 4 (L): C 176.580 176.580 175.103 1.477 RESID 4 (L): CA 52.724 52.724 53.123 -0.399 RESID 4 (L): CB 44.199 44.199 44.252 -0.053 RESID 4 (L): H 8.466 8.466 8.742 -0.276 RESID 5 (V): N 114.967 114.967 116.680 -1.713 RESID 5 (V): HA 4.508 4.508 5.111 -0.603 RESID 5 (V): C 173.306 173.306 174.361 -1.055 RESID 5 (V): CA 59.186 59.186 58.946 0.240 RESID 5 (V): CB 35.148 35.148 35.307 -0.159 RESID 5 (V): H 8.750 8.750 8.594 0.156 RESID 6 (Q): N 122.337 122.337 122.095 0.242 RESID 6 (Q): HA 5.235 5.235 5.051 0.184 RESID 6 (Q): C 175.328 175.328 174.952 0.376 RESID 6 (Q): CA 53.721 53.721 54.103 -0.382 RESID 6 (Q): CB 31.301 31.301 32.309 -1.008 RESID 6 (Q): H 8.596 8.596 7.941 0.655 RESID 7 (V): N 119.805 119.805 115.308 4.497 RESID 7 (V): HA 4.719 4.719 4.965 -0.246 RESID 7 (V): C 172.224 172.224 173.681 -1.457 RESID 7 (V): CA 59.154 59.154 60.117 -0.963 RESID 7 (V): CB 33.347 33.347 35.059 -1.712 RESID 7 (V): H 9.634 9.634 8.105 1.529 RESID 8 (A): N 127.863 127.863 126.222 1.641 RESID 8 (A): HA 6.069 6.069 5.204 0.865 RESID 8 (A): C 174.920 174.920 174.728 0.192 RESID 8 (A): CA 48.242 48.242 50.648 -2.406 RESID 8 (A): CB 22.037 22.037 22.933 -0.896 RESID 8 (A): H 8.323 8.323 7.935 0.388 RESID 9 (A): N 115.648 115.648 119.973 -4.325 RESID 9 (A): HA 3.724 3.724 4.963 -1.239 RESID 9 (A): C 175.484 175.484 174.696 0.788 RESID 9 (A): CA 50.127 50.127 50.117 0.010 RESID 9 (A): CB 20.418 20.418 22.509 -2.091 RESID 9 (A): H 7.931 7.931 8.128 -0.197 RESID 10 (D): N 119.695 119.695 119.880 -0.185 RESID 10 (D): HA 4.781 4.781 5.294 -0.513 RESID 10 (D): CA 53.559 53.559 52.816 0.742 RESID 10 (D): CB 42.983 42.983 43.115 -0.132 RESID 10 (D): H 7.800 7.800 7.754 0.046 RESID 11 (I): N 119.990 119.990 125.970 -5.980 RESID 11 (I): HA 3.791 3.791 4.639 -0.848 RESID 11 (I): CA 65.694 65.694 60.296 5.398 RESID 11 (I): CB 36.145 36.145 39.434 -3.289 RESID 11 (I): H 8.601 8.601 7.934 0.667 RESID 12 (F): CA 60.254 60.254 61.444 -1.190 RESID 12 (F): CB 40.503 40.503 38.709 1.794 RESID 13 (N): N 126.142 126.142 119.985 6.157 RESID 13 (N): C 173.971 173.971 172.971 1.000 RESID 13 (N): CA 53.742 53.742 53.276 0.466 RESID 13 (N): CB 37.740 37.740 40.277 -2.537 RESID 13 (N): H 9.637 9.637 8.497 1.140 RESID 14 (N): N 117.599 117.599 118.625 -1.026 RESID 14 (N): HA 5.086 5.086 5.043 0.043 RESID 14 (N): C 172.907 172.907 173.632 -0.725 RESID 14 (N): CA 51.447 51.447 52.854 -1.407 RESID 14 (N): CB 41.145 41.145 42.157 -1.012 RESID 14 (N): H 8.261 8.261 8.281 -0.020 RESID 15 (K): N 123.014 123.014 124.522 -1.508 RESID 15 (K): HA 4.814 4.814 4.984 -0.170 RESID 15 (K): C 175.216 175.216 175.158 0.058 RESID 15 (K): CA 54.230 54.230 55.341 -1.111 RESID 15 (K): CB 31.751 31.751 32.911 -1.160 RESID 15 (K): H 8.350 8.350 8.650 -0.300 RESID 16 (V): N 123.989 123.989 122.447 1.542 RESID 16 (V): HA 4.156 4.156 4.260 -0.104 RESID 16 (V): C 173.177 173.177 173.430 -0.253 RESID 16 (V): CA 59.373 59.373 61.347 -1.974 RESID 16 (V): CB 33.186 33.186 33.842 -0.656 RESID 16 (V): H 8.642 8.642 7.748 0.894 RESID 17 (N): N 119.870 119.870 125.741 -5.871 RESID 17 (N): HA 5.476 5.476 4.980 0.496 RESID 17 (N): C 174.527 174.527 173.732 0.795 RESID 17 (N): CA 50.363 50.363 52.666 -2.303 RESID 17 (N): CB 40.665 40.665 41.178 -0.513 RESID 17 (N): H 7.617 7.617 8.437 -0.820 RESID 18 (F): N 126.021 126.021 123.057 2.964 RESID 18 (F): HA 6.173 6.173 4.894 1.279 RESID 18 (F): C 174.816 174.816 174.982 -0.166 RESID 18 (F): CA 52.231 52.231 57.017 -4.786 RESID 18 (F): CB 41.159 41.159 43.008 -1.849 RESID 18 (F): H 9.547 9.547 8.314 1.233 RESID 19 (E): N 121.898 121.898 123.386 -1.488 RESID 19 (E): HA 4.649 4.649 4.579 0.070 RESID 19 (E): C 174.617 174.617 175.265 -0.648 RESID 19 (E): CA 53.842 53.842 55.719 -1.877 RESID 19 (E): CB 30.919 30.919 31.508 -0.589 RESID 19 (E): H 8.404 8.404 8.706 -0.302 RESID 20 (L): N 126.961 126.961 128.459 -1.498 RESID 20 (L): HA 4.573 4.573 4.884 -0.311 RESID 20 (L): C 174.463 174.463 174.466 -0.003 RESID 20 (L): CA 52.261 52.261 53.603 -1.342 RESID 20 (L): CB 42.543 42.543 46.322 -3.779 RESID 20 (L): H 9.108 9.108 8.413 0.695 RESID 21 (S): N 113.881 113.881 118.327 -4.446 RESID 21 (S): HA 5.229 5.229 4.951 0.278 RESID 21 (S): C 173.461 173.461 173.634 -0.173 RESID 21 (S): CA 55.146 55.146 57.359 -2.213 RESID 21 (S): CB 64.085 64.085 65.538 -1.453 RESID 21 (S): H 7.709 7.709 8.291 -0.582 RESID 22 (F): N 123.976 123.976 123.518 0.458 RESID 22 (F): HA 4.996 4.996 4.989 0.007 RESID 22 (F): C 173.453 173.453 175.273 -1.820 RESID 22 (F): CA 54.169 54.169 54.136 0.032 RESID 22 (F): CB 40.912 40.912 39.075 1.837 RESID 22 (F): H 9.126 9.126 9.171 -0.045 RESID 26 (P): C 174.963 174.963 175.820 -0.857 RESID 26 (P): CA 61.148 61.148 62.491 -1.343 RESID 26 (P): CB 30.808 30.808 30.841 -0.033 RESID 27 (S): N 110.428 110.428 116.086 -5.658 RESID 27 (S): HA 4.506 4.506 4.567 -0.061 RESID 27 (S): C 175.918 175.918 174.906 1.012 RESID 27 (S): CA 55.568 55.568 57.381 -1.813 RESID 27 (S): CB 63.920 63.920 65.618 -1.698 RESID 27 (S): H 7.741 7.741 7.447 0.294 RESID 28 (I): N 121.549 121.549 124.048 -2.499 RESID 28 (I): HA 3.586 3.586 4.124 -0.538 RESID 28 (I): CA 63.659 63.659 62.662 0.997 RESID 28 (I): CB 34.788 34.788 37.325 -2.537 RESID 28 (I): H 9.182 9.182 8.776 0.406 RESID 29 (S): N 107.809 107.809 116.261 -8.452 RESID 29 (S): HA 4.436 4.436 4.184 0.252 RESID 29 (S): C 176.793 176.793 176.542 0.251 RESID 29 (S): CA 56.264 56.264 61.198 -4.934 RESID 29 (S): CB 63.105 63.105 62.433 0.672 RESID 29 (S): H 7.445 7.445 8.509 -1.064 RESID 30 (E): N 124.633 124.633 120.405 4.228 RESID 30 (E): HA 4.080 4.080 4.086 -0.006 RESID 30 (E): C 179.372 179.372 178.563 0.809 RESID 30 (E): CA 57.998 57.998 58.950 -0.952 RESID 30 (E): CB 28.931 28.931 29.443 -0.512 RESID 30 (E): H 7.890 7.890 7.929 -0.039 RESID 31 (L): N 122.222 122.222 120.417 1.805 RESID 31 (L): HA 4.057 4.057 4.404 -0.347 RESID 31 (L): C 177.844 177.844 178.565 -0.721 RESID 31 (L): CA 57.285 57.285 57.866 -0.581 RESID 31 (L): CB 41.171 41.171 41.922 -0.751 RESID 31 (L): H 8.490 8.490 7.740 0.750 RESID 32 (T): N 115.628 115.628 112.203 3.425 RESID 32 (T): HA 3.620 3.620 4.006 -0.386 RESID 32 (T): C 175.673 175.673 176.463 -0.790 RESID 32 (T): CA 67.118 67.118 65.851 1.267 RESID 32 (T): CB 67.904 67.904 68.512 -0.608 RESID 32 (T): H 8.519 8.519 7.585 0.934 RESID 33 (R): N 121.040 121.040 122.137 -1.097 RESID 33 (R): HA 4.278 4.278 4.018 0.260 RESID 33 (R): C 179.408 179.408 177.048 2.360 RESID 33 (R): CA 58.612 58.612 58.400 0.212 RESID 33 (R): CB 29.372 29.372 29.330 0.042 RESID 33 (R): H 8.052 8.052 7.573 0.479 RESID 34 (S): N 115.412 115.412 115.119 0.293 RESID 34 (S): HA 4.255 4.255 4.190 0.065 RESID 34 (S): CA 61.152 61.152 61.085 0.067 RESID 34 (S): CB 62.359 62.359 63.321 -0.962 RESID 34 (S): H 8.112 8.112 7.529 0.583 RESID 35 (A): N 124.071 124.071 124.783 -0.712 RESID 35 (A): HA 3.687 3.687 4.040 -0.353 RESID 35 (A): C 177.713 177.713 178.911 -1.198 RESID 35 (A): CA 54.325 54.325 54.846 -0.521 RESID 35 (A): CB 16.006 16.006 18.395 -2.389 RESID 35 (A): H 8.728 8.728 8.069 0.659 RESID 36 (E): N 116.036 116.036 117.160 -1.124 RESID 36 (E): HA 3.855 3.855 3.226 0.629 RESID 36 (E): C 180.382 180.382 178.996 1.386 RESID 36 (E): CA 59.651 59.651 58.885 0.766 RESID 36 (E): H 8.981 8.981 7.758 1.223 RESID 37 (T): N 118.853 118.853 111.171 7.682 RESID 37 (T): HA 3.943 3.943 4.058 -0.115 RESID 37 (T): C 175.199 175.199 176.084 -0.885 RESID 37 (T): CA 66.141 66.141 64.733 1.408 RESID 37 (T): CB 67.965 67.965 68.617 -0.652 RESID 37 (T): H 8.317 8.317 7.415 0.902 RESID 38 (A): N 123.902 123.902 125.216 -1.314 RESID 38 (A): HA 3.959 3.959 3.858 0.101 RESID 38 (A): C 180.402 180.402 179.595 0.807 RESID 38 (A): CA 54.058 54.058 54.961 -0.903 RESID 38 (A): CB 16.346 16.346 18.438 -2.092 RESID 38 (A): H 7.567 7.567 7.289 0.278 RESID 39 (F): N 114.925 114.925 115.196 -0.271 RESID 39 (F): HA 4.416 4.416 4.344 0.072 RESID 39 (F): C 179.142 179.142 178.169 0.973 RESID 39 (F): CA 59.045 59.045 57.698 1.347 RESID 39 (F): CB 38.009 38.009 37.270 0.739 RESID 39 (F): H 8.508 8.508 7.360 1.148 RESID 40 (S): N 118.703 118.703 115.298 3.405 RESID 40 (S): HA 4.388 4.388 4.184 0.204 RESID 40 (S): C 176.669 176.669 176.461 0.208 RESID 40 (S): CA 62.659 62.659 62.362 0.297 RESID 40 (S): CB 61.809 61.809 62.859 -1.050 RESID 40 (S): H 8.736 8.736 7.812 0.924 RESID 41 (N): N 124.178 124.178 119.796 4.382 RESID 41 (N): HA 4.511 4.511 4.472 0.039 RESID 41 (N): C 177.569 177.569 177.095 0.474 RESID 41 (N): CA 54.704 54.704 56.617 -1.913 RESID 41 (N): CB 35.564 35.564 38.638 -3.074 RESID 41 (N): H 8.303 8.303 8.267 0.036 RESID 42 (E): N 124.062 124.062 119.960 4.102 RESID 42 (E): HA 4.500 4.500 4.173 0.327 RESID 42 (E): CA 58.133 58.133 59.099 -0.966 RESID 42 (E): CB 28.179 28.179 29.425 -1.246 RESID 42 (E): H 8.026 8.026 7.569 0.457 RESID 43 (I): N 119.669 119.669 119.568 0.101 RESID 43 (I): HA 4.314 4.314 3.779 0.535 RESID 43 (I): C 177.564 177.564 178.017 -0.453 RESID 43 (I): CA 65.865 65.865 63.671 2.194 RESID 43 (I): CB 37.377 37.377 37.053 0.323 RESID 43 (I): H 8.592 8.592 8.118 0.474 RESID 44 (S): N 112.036 112.036 115.771 -3.735 RESID 44 (S): HA 4.144 4.144 4.337 -0.193 RESID 44 (S): C 176.824 176.824 176.361 0.463 RESID 44 (S): CA 60.378 60.378 61.044 -0.666 RESID 44 (S): CB 60.909 60.909 63.061 -2.152 RESID 44 (S): H 7.747 7.747 8.395 -0.648 RESID 45 (L): N 119.868 119.868 121.206 -1.338 RESID 45 (L): HA 4.217 4.217 4.228 -0.011 RESID 45 (L): C 179.322 179.322 176.780 2.542 RESID 45 (L): CA 56.083 56.083 56.596 -0.513 RESID 45 (L): CB 41.754 41.754 42.754 -1.000 RESID 45 (L): H 7.751 7.751 7.604 0.147 RESID 46 (R): N 115.109 115.109 113.844 1.265 RESID 46 (R): HA 4.428 4.428 4.328 0.100 RESID 46 (R): C 176.822 176.822 174.898 1.924 RESID 46 (R): CA 53.391 53.391 55.539 -2.148 RESID 46 (R): CB 30.594 30.594 30.588 0.006 RESID 46 (R): H 7.953 7.953 7.427 0.526 RESID 47 (R): N 122.194 122.194 122.990 -0.796 RESID 47 (R): HA 3.902 3.902 4.588 -0.686 RESID 47 (R): C 173.997 173.997 176.213 -2.216 RESID 47 (R): CA 53.940 53.940 54.252 -0.312 RESID 47 (R): CB 29.566 29.566 30.376 -0.810 RESID 47 (R): H 7.843 7.843 8.655 -0.812 RESID 48 (P): C 176.662 176.662 177.321 -0.659 RESID 48 (P): CA 60.928 60.928 65.383 -4.455 RESID 48 (P): CB 30.997 30.997 31.753 -0.756 RESID 49 (D): N 118.162 118.162 115.388 2.774 RESID 49 (D): HA 4.230 4.230 4.432 -0.202 RESID 49 (D): C 176.693 176.693 176.440 0.253 RESID 49 (D): CA 55.636 55.636 54.836 0.800 RESID 49 (D): CB 39.963 39.963 40.603 -0.640 RESID 49 (D): H 8.392 8.392 8.197 0.195 RESID 50 (N): N 112.476 112.476 116.856 -4.380 RESID 50 (N): HA 4.541 4.541 4.360 0.181 RESID 50 (N): C 174.429 174.429 174.031 0.398 RESID 50 (N): CA 51.990 51.990 53.791 -1.801 RESID 50 (N): CB 36.092 36.092 38.062 -1.970 RESID 50 (N): H 8.063 8.063 7.930 0.133 RESID 51 (V): N 124.117 124.117 118.159 5.958 RESID 51 (V): HA 4.221 4.221 4.652 -0.431 RESID 51 (V): C 172.818 172.818 174.231 -1.413 RESID 51 (V): CA 58.169 58.169 59.370 -1.201 RESID 51 (V): CB 32.679 32.679 31.921 0.758 RESID 51 (V): H 7.481 7.481 7.749 -0.268 RESID 52 (P): HA 3.766 3.766 4.690 -0.924 RESID 52 (P): C 176.467 176.467 176.008 0.459 RESID 52 (P): CA 60.048 60.048 62.745 -2.697 RESID 52 (P): CB 29.084 29.084 32.684 -3.600 RESID 53 (S): N 116.636 116.636 116.371 0.265 RESID 53 (S): HA 4.766 4.766 4.458 0.308 RESID 53 (S): C 173.891 173.891 174.113 -0.222 RESID 53 (S): CA 58.770 58.770 58.327 0.444 RESID 53 (S): CB 62.327 62.327 63.394 -1.067 RESID 53 (S): H 8.633 8.633 7.974 0.659 RESID 54 (H): N 120.570 120.570 118.439 2.131 RESID 54 (H): HA 4.838 4.838 4.360 0.478 RESID 54 (H): C 172.328 172.328 173.487 -1.159 RESID 54 (H): CA 54.734 54.734 56.785 -2.051 RESID 54 (H): CB 28.633 28.633 27.411 1.222 RESID 54 (H): H 7.535 7.535 8.288 -0.753 RESID 55 (K): N 118.551 118.551 120.004 -1.453 RESID 55 (K): HA 4.407 4.407 3.871 0.536 RESID 55 (K): C 174.168 174.168 174.762 -0.594 RESID 55 (K): CA 53.348 53.348 54.805 -1.457 RESID 55 (K): CB 33.649 33.649 34.735 -1.086 RESID 55 (K): H 8.705 8.705 7.909 0.796 RESID 56 (F): N 124.637 124.637 119.410 5.227 RESID 56 (F): HA 4.616 4.616 4.657 -0.041 RESID 56 (F): C 174.223 174.223 174.927 -0.704 RESID 56 (F): CA 56.190 56.190 56.878 -0.688 RESID 56 (F): CB 36.387 36.387 40.055 -3.668 RESID 56 (F): H 8.945 8.945 7.571 1.374 RESID 57 (H): N 127.585 127.585 119.463 8.122 RESID 57 (H): HA 4.794 4.794 4.943 -0.149 RESID 57 (H): C 172.694 172.694 174.102 -1.408 RESID 57 (H): CA 53.483 53.483 54.738 -1.255 RESID 57 (H): CB 30.798 30.798 30.556 0.242 RESID 57 (H): H 7.867 7.867 8.362 -0.495 RESID 58 (S): N 117.490 117.490 121.680 -4.190 RESID 58 (S): HA 4.780 4.780 4.937 -0.157 RESID 58 (S): C 176.131 176.131 174.018 2.113 RESID 58 (S): CA 57.243 57.243 58.638 -1.395 RESID 58 (S): CB 63.583 63.583 64.314 -0.731 RESID 58 (S): H 9.345 9.345 8.960 0.385 RESID 59 (S): N 120.126 120.126 123.342 -3.216 RESID 59 (S): HA 4.590 4.590 4.730 -0.140 RESID 59 (S): C 174.912 174.912 174.525 0.387 RESID 59 (S): CA 56.885 56.885 58.654 -1.769 RESID 59 (S): CB 63.075 63.075 63.801 -0.726 RESID 59 (S): H 9.370 9.370 8.969 0.401 RESID 60 (K): N 120.064 120.064 122.903 -2.839 RESID 60 (K): HA 4.555 4.555 4.734 -0.179 RESID 60 (K): C 173.472 173.472 174.694 -1.222 RESID 60 (K): CA 55.235 55.235 55.581 -0.346 RESID 60 (K): CB 33.127 33.127 33.340 -0.213 RESID 60 (K): H 7.555 7.555 7.770 -0.215 RESID 61 (I): N 121.990 121.990 125.343 -3.353 RESID 61 (I): HA 5.296 5.296 5.027 0.269 RESID 61 (I): C 175.756 175.756 175.290 0.466 RESID 61 (I): CA 60.014 60.014 60.144 -0.130 RESID 61 (I): CB 39.800 39.800 40.390 -0.590 RESID 61 (I): H 8.841 8.841 8.811 0.030 RESID 62 (K): N 124.817 124.817 123.514 1.303 RESID 62 (K): HA 5.598 5.598 5.061 0.537 RESID 62 (K): C 174.282 174.282 174.755 -0.473 RESID 62 (K): CA 53.515 53.515 54.301 -0.786 RESID 62 (K): CB 36.751 36.751 36.631 0.120 RESID 62 (K): H 9.530 9.530 8.685 0.845 RESID 63 (M): N 121.957 121.957 122.823 -0.866 RESID 63 (M): HA 5.587 5.587 5.006 0.581 RESID 63 (M): C 174.111 174.111 174.131 -0.020 RESID 63 (M): CA 52.843 52.843 54.647 -1.804 RESID 63 (M): CB 37.451 37.451 35.698 1.753 RESID 63 (M): H 10.034 10.034 9.189 0.845 RESID 64 (Y): N 129.415 129.415 128.960 0.455 RESID 64 (Y): HA 3.674 3.674 4.287 -0.613 RESID 64 (Y): C 173.302 173.302 173.132 0.170 RESID 64 (Y): CA 57.562 57.562 57.400 0.162 RESID 64 (Y): CB 35.197 35.197 39.957 -4.760 RESID 64 (Y): H 8.714 8.714 9.043 -0.329 RESID 65 (D): N 131.284 131.284 127.035 4.249 RESID 65 (D): HA 4.521 4.521 4.810 -0.289 RESID 65 (D): C 176.009 176.009 175.400 0.609 RESID 65 (D): CA 52.015 52.015 52.878 -0.863 RESID 65 (D): CB 41.323 41.323 43.531 -2.208 RESID 65 (D): H 8.250 8.250 7.387 0.863 RESID 66 (E): N 125.474 125.474 123.143 2.331 RESID 66 (E): HA 3.740 3.740 3.944 -0.204 RESID 66 (E): C 177.495 177.495 177.304 0.191 RESID 66 (E): CA 57.272 57.272 58.746 -1.474 RESID 66 (E): CB 28.770 28.770 29.784 -1.014 RESID 66 (E): H 8.608 8.608 8.757 -0.149 RESID 67 (E): N 119.296 119.296 118.692 0.604 RESID 67 (E): HA 4.121 4.121 4.104 0.017 RESID 67 (E): C 178.509 178.509 177.620 0.889 RESID 67 (E): CA 57.122 57.122 58.272 -1.150 RESID 67 (E): CB 28.452 28.452 29.815 -1.363 RESID 67 (E): H 8.264 8.264 8.375 -0.111 RESID 68 (L): N 117.038 117.038 114.966 2.072 RESID 68 (L): HA 4.174 4.174 4.515 -0.341 RESID 68 (L): C 176.938 176.938 177.331 -0.393 RESID 68 (L): CA 53.174 53.174 54.487 -1.313 RESID 68 (L): CB 41.976 41.976 42.779 -0.803 RESID 68 (L): H 7.775 7.775 7.474 0.301 RESID 69 (N): N 117.375 117.375 116.204 1.171 RESID 69 (N): HA 3.943 3.943 4.134 -0.191 RESID 69 (N): CA 53.100 53.100 54.260 -1.160 RESID 69 (N): CB 35.740 35.740 37.946 -2.206 RESID 69 (N): H 8.171 8.171 7.896 0.275 RESID 70 (K): N 113.681 113.681 117.125 -3.444 RESID 70 (K): HA 4.620 4.620 4.690 -0.070 RESID 70 (K): CA 53.634 53.634 54.521 -0.887 RESID 70 (K): CB 35.736 35.736 35.865 -0.129 RESID 70 (K): H 7.009 7.009 7.229 -0.220 RESID 71 (W): N 121.885 121.885 123.436 -1.551 RESID 71 (W): HA 5.139 5.139 4.740 0.399 RESID 71 (W): C 176.785 176.785 176.613 0.172 RESID 71 (W): CA 55.751 55.751 58.600 -2.849 RESID 71 (W): CB 28.924 28.924 29.941 -1.017 RESID 71 (W): H 8.783 8.783 8.607 0.176 RESID 72 (V): N 118.730 118.730 122.266 -3.536 RESID 72 (V): HA 4.903 4.903 4.663 0.240 RESID 72 (V): C 175.439 175.439 174.211 1.228 RESID 72 (V): CA 57.816 57.816 59.576 -1.760 RESID 72 (V): CB 34.216 34.216 35.386 -1.170 RESID 72 (V): H 9.692 9.692 8.852 0.840 RESID 73 (D): N 123.194 123.194 122.702 0.492 RESID 73 (D): HA 4.749 4.749 4.733 0.016 RESID 73 (D): CA 55.429 55.429 54.451 0.978 RESID 73 (D): CB 39.838 39.838 42.217 -2.379 RESID 73 (D): H 8.848 8.848 8.413 0.435 RESID 74 (L): N 125.684 125.684 121.162 4.522 RESID 74 (L): HA 4.535 4.535 4.541 -0.006 RESID 74 (L): C 174.390 174.390 176.571 -2.181 RESID 74 (L): CA 53.685 53.685 55.288 -1.603 RESID 74 (L): CB 40.346 40.346 42.677 -2.331 RESID 74 (L): H 8.676 8.676 8.479 0.197 RESID 75 (I): N 125.355 125.355 123.770 1.585 RESID 75 (I): HA 4.511 4.511 4.480 0.031 RESID 75 (I): C 175.804 175.804 175.217 0.587 RESID 75 (I): CA 60.045 60.045 59.411 0.634 RESID 75 (I): CB 39.599 39.599 39.182 0.417 RESID 75 (I): H 9.536 9.536 8.353 1.183 RESID 76 (R): N 120.539 120.539 121.258 -0.719 RESID 76 (R): HA 4.757 4.757 4.591 0.166 RESID 76 (R): C 176.334 176.334 176.696 -0.362 RESID 76 (R): CA 54.003 54.003 55.566 -1.563 RESID 76 (R): CB 33.792 33.792 31.826 1.966 RESID 76 (R): H 8.727 8.727 8.537 0.190 RESID 77 (E): N 122.107 122.107 120.664 1.443 RESID 77 (E): HA 3.829 3.829 4.028 -0.199 RESID 77 (E): C 177.281 177.281 175.909 1.372 RESID 77 (E): CA 58.665 58.665 58.910 -0.245 RESID 77 (E): CB 27.456 27.456 29.262 -1.806 RESID 77 (E): H 9.306 9.306 9.163 0.143 RESID 78 (D): N 115.471 115.471 118.276 -2.805 RESID 78 (D): HA 4.787 4.787 4.860 -0.073 RESID 78 (D): C 176.922 176.922 177.007 -0.085 RESID 78 (D): CA 53.900 53.900 54.398 -0.498 RESID 78 (D): CB 38.605 38.605 41.238 -2.633 RESID 78 (D): H 8.116 8.116 7.954 0.162 RESID 79 (Q): N 116.954 116.954 117.735 -0.781 RESID 79 (Q): HA 4.107 4.107 4.045 0.062 RESID 79 (Q): C 177.179 177.179 176.517 0.662 RESID 79 (Q): CA 56.684 56.684 57.622 -0.938 RESID 79 (Q): CB 32.030 32.030 28.101 3.929 RESID 79 (Q): H 7.589 7.589 8.218 -0.629 RESID 80 (L): N 114.931 114.931 111.976 2.955 RESID 80 (L): HA 4.279 4.279 4.559 -0.280 RESID 80 (L): C 176.537 176.537 176.908 -0.371 RESID 80 (L): CA 55.009 55.009 54.023 0.986 RESID 80 (L): CB 42.590 42.590 41.311 1.279 RESID 80 (L): H 7.525 7.525 7.448 0.077 RESID 81 (T): N 111.532 111.532 117.042 -5.510 RESID 81 (T): HA 4.798 4.798 4.020 0.778 RESID 81 (T): C 173.632 173.632 174.744 -1.112 RESID 81 (T): CA 58.893 58.893 64.487 -5.594 RESID 81 (T): CB 71.124 71.124 69.705 1.419 RESID 81 (T): H 7.243 7.243 7.333 -0.090 RESID 82 (D): N 121.672 121.672 126.712 -5.040 RESID 82 (D): HA 3.659 3.659 3.864 -0.205 RESID 82 (D): C 177.139 177.139 175.113 2.026 RESID 82 (D): CA 55.090 55.090 55.138 -0.048 RESID 82 (D): CB 40.164 40.164 39.887 0.277 RESID 82 (D): H 8.434 8.434 8.762 -0.328 RESID 83 (Y): N 125.759 125.759 110.609 15.150 RESID 83 (Y): HA 3.536 3.536 4.128 -0.592 RESID 83 (Y): C 175.764 175.764 176.255 -0.491 RESID 83 (Y): CA 59.897 59.897 58.398 1.499 RESID 83 (Y): CB 37.491 37.491 35.204 2.287 RESID 83 (Y): H 9.623 9.623 7.534 2.089 RESID 84 (C): N 116.406 116.406 118.631 -2.225 RESID 84 (C): HA 4.572 4.572 3.969 0.603 RESID 84 (C): C 170.458 170.458 173.724 -3.266 RESID 84 (C): CA 56.588 56.588 61.300 -4.712 RESID 84 (C): CB 27.649 27.649 27.770 -0.121 RESID 84 (C): H 8.086 8.086 7.846 0.240 RESID 85 (Q): N 119.803 119.803 124.814 -5.011 RESID 85 (Q): HA 4.958 4.958 4.635 0.323 RESID 85 (Q): CA 53.660 53.660 55.088 -1.428 RESID 85 (Q): CB 28.920 28.920 30.358 -1.438 RESID 85 (Q): H 9.336 9.336 8.244 1.092 RESID 86 (L): N 126.206 126.206 128.444 -2.238 RESID 86 (L): HA 6.136 6.136 4.872 1.264 RESID 86 (L): CA 51.761 51.761 54.141 -2.380 RESID 86 (L): CB 43.592 43.592 44.487 -0.895 RESID 86 (L): H 9.550 9.550 8.476 1.074 RESID 87 (Y): N 124.878 124.878 124.458 0.420 RESID 87 (Y): HA 5.193 5.193 4.939 0.254 RESID 87 (Y): C 173.274 173.274 173.438 -0.164 RESID 87 (Y): CA 56.408 56.408 56.983 -0.575 RESID 87 (Y): CB 41.175 41.175 42.602 -1.427 RESID 87 (Y): H 9.704 9.704 8.400 1.304 RESID 88 (V): N 128.251 128.251 124.296 3.955 RESID 88 (V): HA 4.738 4.738 4.541 0.197 RESID 88 (V): C 173.695 173.695 174.458 -0.763 RESID 88 (V): CA 60.442 60.442 61.272 -0.830 RESID 88 (V): CB 31.882 31.882 33.973 -2.091 RESID 88 (V): H 8.197 8.197 8.186 0.011 RESID 89 (F): N 125.336 125.336 126.644 -1.308 RESID 89 (F): HA 4.568 4.568 4.860 -0.292 RESID 89 (F): C 175.594 175.594 174.329 1.265 RESID 89 (F): CA 57.083 57.083 57.298 -0.215 RESID 89 (F): CB 40.211 40.211 40.869 -0.658 RESID 89 (F): H 8.857 8.857 9.245 -0.388 RESID 90 (Q): N 118.285 118.285 121.574 -3.289 RESID 90 (Q): HA 5.341 5.341 4.906 0.435 RESID 90 (Q): CA 53.230 53.230 52.806 0.424 RESID 90 (Q): CB 31.523 31.523 32.079 -0.556 RESID 90 (Q): H 8.521 8.521 8.035 0.486 RESID 91 (P): HA 4.140 4.140 4.259 -0.119 RESID 91 (P): CA 63.355 63.355 63.536 -0.181 RESID 91 (P): CB 30.623 30.623 31.014 -0.391 RESID 92 (P): C 175.790 175.790 176.680 -0.890 RESID 92 (P): CA 62.085 62.085 61.709 0.376 RESID 93 (N): N 129.941 129.941 119.079 10.862 RESID 93 (N): HA 4.086 4.086 4.713 -0.627 RESID 93 (N): CA 52.760 52.760 53.843 -1.083 RESID 93 (N): H 7.895 7.895 8.717 -0.822 RESID 94 (E): N 116.822 116.822 118.084 -1.262 RESID 94 (E): HA 4.768 4.768 3.688 1.080 RESID 94 (E): C 176.472 176.472 176.596 -0.124 RESID 94 (E): CA 56.442 56.442 54.973 1.469 RESID 94 (E): H 8.154 8.154 7.806 0.348 RESID 95 (W): N 117.276 117.276 120.687 -3.411 RESID 95 (W): HA 4.710 4.710 4.766 -0.056 RESID 95 (W): C 178.553 178.553 176.847 1.706 RESID 95 (W): CA 57.790 57.790 56.693 1.097 RESID 95 (W): CB 29.392 29.392 28.923 0.469 RESID 95 (W): H 7.443 7.443 7.641 -0.198 RESID 96 (H): N 119.616 119.616 118.094 1.522 RESID 96 (H): HA 4.963 4.963 4.496 0.467 RESID 96 (H): C 175.287 175.287 175.012 0.275 RESID 96 (H): CA 53.688 53.688 56.409 -2.721 RESID 96 (H): CB 31.404 31.404 27.964 3.440 RESID 96 (H): H 8.578 8.578 8.046 0.532 RESID 97 (K): N 124.949 124.949 121.299 3.650 RESID 97 (K): HA 4.530 4.530 4.142 0.388 RESID 97 (K): C 175.296 175.296 176.130 -0.834 RESID 97 (K): CA 54.256 54.256 55.916 -1.660 RESID 97 (K): CB 33.260 33.260 32.954 0.306 RESID 97 (K): H 8.663 8.663 7.836 0.827 RESID 98 (E): N 122.717 122.717 122.053 0.664 RESID 98 (E): HA 4.773 4.773 4.501 0.272 RESID 98 (E): C 176.262 176.262 176.437 -0.175 RESID 98 (E): CA 55.303 55.303 55.571 -0.268 RESID 98 (E): CB 29.037 29.037 31.406 -2.369 RESID 98 (E): H 8.612 8.612 8.431 0.181 RESID 99 (S): N 120.989 120.989 115.949 5.040 RESID 99 (S): HA 4.826 4.826 4.654 0.172 RESID 99 (S): CA 56.283 56.283 58.181 -1.898 RESID 99 (S): CB 66.005 66.005 63.512 2.493 RESID 99 (S): H 8.238 8.238 8.534 -0.296 RESID 100 (Q): N 123.467 123.467 122.032 1.435 RESID 100 (Q): HA 4.781 4.781 4.330 0.451 RESID 100 (Q): C 175.603 175.603 174.652 0.951 RESID 100 (Q): CA 54.576 54.576 55.651 -1.075 RESID 100 (Q): H 8.239 8.239 8.755 -0.516 RESID 101 (K): N 119.556 119.556 120.907 -1.351 RESID 101 (K): HA 4.780 4.780 4.362 0.418 RESID 101 (K): C 176.011 176.011 176.530 -0.519 RESID 101 (K): CA 56.113 56.113 56.035 0.078 RESID 101 (K): CB 33.508 33.508 33.098 0.410 RESID 101 (K): H 7.339 7.339 7.741 -0.402 RESID 102 (E): N 120.280 120.280 115.467 4.813 RESID 102 (E): HA 4.044 4.044 3.923 0.121 RESID 102 (E): C 176.058 176.058 174.915 1.143 RESID 102 (E): CA 55.167 55.167 56.464 -1.297 RESID 102 (E): CB 28.974 28.974 28.782 0.192 RESID 102 (E): H 8.506 8.506 8.646 -0.140 RESID 103 (I): N 124.001 124.001 118.089 5.912 RESID 103 (I): HA 3.927 3.927 4.592 -0.665 RESID 103 (I): C 174.491 174.491 174.433 0.058 RESID 103 (I): CA 58.695 58.695 57.836 0.859 RESID 103 (I): CB 37.060 37.060 38.504 -1.444 RESID 103 (I): H 8.547 8.547 8.019 0.528 RESID 105 (P): HA 4.368 4.368 4.387 -0.019 RESID 105 (P): C 176.720 176.720 175.556 1.164 RESID 105 (P): CA 61.702 61.702 62.205 -0.503 RESID 105 (P): CB 30.859 30.859 32.128 -1.269 RESID 106 (A): N 125.340 125.340 127.228 -1.888 RESID 106 (A): HA 4.047 4.047 4.121 -0.074 RESID 106 (A): C 177.824 177.824 176.316 1.508 RESID 106 (A): CA 51.771 51.771 51.825 -0.054 RESID 106 (A): CB 17.804 17.804 18.406 -0.602 RESID 106 (A): H 8.529 8.529 7.973 0.556 RESID 107 (M): N 119.863 119.863 124.111 -4.248 RESID 107 (M): HA 4.975 4.975 4.713 0.262 RESID 107 (M): C 175.822 175.822 174.907 0.915 RESID 107 (M): CA 52.194 52.194 53.542 -1.348 RESID 107 (M): CB 35.703 35.703 37.073 -1.370 RESID 107 (M): H 8.513 8.513 8.153 0.360 RESID 108 (K): N 123.688 123.688 122.920 0.768 RESID 108 (K): HA 4.658 4.658 4.740 -0.082 RESID 108 (K): C 174.241 174.241 174.803 -0.562 RESID 108 (K): CA 54.057 54.057 55.226 -1.169 RESID 108 (K): CB 30.358 30.358 31.900 -1.542 RESID 108 (K): H 8.741 8.741 8.404 0.337 N HA C CA CB H RESID 3 (F): 3.680 -0.299 -0.718 -1.066 -0.978 0.815 RESID 4 (L): 7.546 0.913 1.477 -0.399 -0.053 -0.276 RESID 5 (V): -1.713 -0.603 -1.055 0.240 -0.159 0.156 RESID 6 (Q): 0.242 0.184 0.376 -0.382 -1.008 0.655 RESID 7 (V): 4.497 -0.246 -1.457 -0.963 -1.712 1.529 RESID 8 (A): 1.641 0.865 0.192 -2.406 -0.896 0.388 RESID 9 (A): -4.325 -1.239 0.788 0.010 -2.091 -0.197 RESID 10 (D): -0.185 -0.513 ----- 0.742 -0.132 0.046 RESID 11 (I): -5.980 -0.848 ----- 5.398 -3.289 0.667 RESID 12 (F): ----- ----- ----- -1.190 1.794 ----- RESID 13 (N): 6.157 ----- 1.000 0.466 -2.537 1.140 RESID 14 (N): -1.026 0.043 -0.725 -1.407 -1.012 -0.020 RESID 15 (K): -1.508 -0.170 0.058 -1.111 -1.160 -0.300 RESID 16 (V): 1.542 -0.104 -0.253 -1.974 -0.656 0.894 RESID 17 (N): -5.871 0.496 0.795 -2.303 -0.513 -0.820 RESID 18 (F): 2.964 1.279 -0.166 -4.786 -1.849 1.233 RESID 19 (E): -1.488 0.070 -0.648 -1.877 -0.589 -0.302 RESID 20 (L): -1.498 -0.311 -0.003 -1.342 -3.779 0.695 RESID 21 (S): -4.446 0.278 -0.173 -2.213 -1.453 -0.582 RESID 22 (F): 0.458 0.007 -1.820 0.032 1.837 -0.045 RESID 26 (P): ----- ----- -0.857 -1.343 -0.033 ----- RESID 27 (S): -5.658 -0.061 1.012 -1.813 -1.698 0.294 RESID 28 (I): -2.499 -0.538 ----- 0.997 -2.537 0.406 RESID 29 (S): -8.452 0.252 0.251 -4.934 0.672 -1.064 RESID 30 (E): 4.228 -0.006 0.809 -0.952 -0.512 -0.039 RESID 31 (L): 1.805 -0.347 -0.721 -0.581 -0.751 0.750 RESID 32 (T): 3.425 -0.386 -0.790 1.267 -0.608 0.934 RESID 33 (R): -1.097 0.260 2.360 0.212 0.042 0.479 RESID 34 (S): 0.293 0.065 ----- 0.067 -0.962 0.583 RESID 35 (A): -0.712 -0.353 -1.198 -0.521 -2.389 0.659 RESID 36 (E): -1.124 0.629 1.386 0.766 ----- 1.223 RESID 37 (T): 7.682 -0.115 -0.885 1.408 -0.652 0.902 RESID 38 (A): -1.314 0.101 0.807 -0.903 -2.092 0.278 RESID 39 (F): -0.271 0.072 0.973 1.347 0.739 1.148 RESID 40 (S): 3.405 0.204 0.208 0.297 -1.050 0.924 RESID 41 (N): 4.382 0.039 0.474 -1.913 -3.074 0.036 RESID 42 (E): 4.102 0.327 ----- -0.966 -1.246 0.457 RESID 43 (I): 0.101 0.535 -0.453 2.194 0.323 0.474 RESID 44 (S): -3.735 -0.193 0.463 -0.666 -2.152 -0.648 RESID 45 (L): -1.338 -0.011 2.542 -0.513 -1.000 0.147 RESID 46 (R): 1.265 0.100 1.924 -2.148 0.006 0.526 RESID 47 (R): -0.796 -0.686 -2.216 -0.312 -0.810 -0.812 RESID 48 (P): ----- ----- -0.659 -4.455 -0.756 ----- RESID 49 (D): 2.774 -0.202 0.253 0.800 -0.640 0.195 RESID 50 (N): -4.380 0.181 0.398 -1.801 -1.970 0.133 RESID 51 (V): 5.958 -0.431 -1.413 -1.201 0.758 -0.268 RESID 52 (P): ----- -0.924 0.459 -2.697 -3.600 ----- RESID 53 (S): 0.265 0.308 -0.222 0.444 -1.067 0.659 RESID 54 (H): 2.131 0.478 -1.159 -2.051 1.222 -0.753 RESID 55 (K): -1.453 0.536 -0.594 -1.457 -1.086 0.796 RESID 56 (F): 5.227 -0.041 -0.704 -0.688 -3.668 1.374 RESID 57 (H): 8.122 -0.149 -1.408 -1.255 0.242 -0.495 RESID 58 (S): -4.190 -0.157 2.113 -1.395 -0.731 0.385 RESID 59 (S): -3.216 -0.140 0.387 -1.769 -0.726 0.401 RESID 60 (K): -2.839 -0.179 -1.222 -0.346 -0.213 -0.215 RESID 61 (I): -3.353 0.269 0.466 -0.130 -0.590 0.030 RESID 62 (K): 1.303 0.537 -0.473 -0.786 0.120 0.845 RESID 63 (M): -0.866 0.581 -0.020 -1.804 1.753 0.845 RESID 64 (Y): 0.455 -0.613 0.170 0.162 -4.760 -0.329 RESID 65 (D): 4.249 -0.289 0.609 -0.863 -2.208 0.863 RESID 66 (E): 2.331 -0.204 0.191 -1.474 -1.014 -0.149 RESID 67 (E): 0.604 0.017 0.889 -1.150 -1.363 -0.111 RESID 68 (L): 2.072 -0.341 -0.393 -1.313 -0.803 0.301 RESID 69 (N): 1.171 -0.191 ----- -1.160 -2.206 0.275 RESID 70 (K): -3.444 -0.070 ----- -0.887 -0.129 -0.220 RESID 71 (W): -1.551 0.399 0.172 -2.849 -1.017 0.176 RESID 72 (V): -3.536 0.240 1.228 -1.760 -1.170 0.840 RESID 73 (D): 0.492 0.016 ----- 0.978 -2.379 0.435 RESID 74 (L): 4.522 -0.006 -2.181 -1.603 -2.331 0.197 RESID 75 (I): 1.585 0.031 0.587 0.634 0.417 1.183 RESID 76 (R): -0.719 0.166 -0.362 -1.563 1.966 0.190 RESID 77 (E): 1.443 -0.199 1.372 -0.245 -1.806 0.143 RESID 78 (D): -2.805 -0.073 -0.085 -0.498 -2.633 0.162 RESID 79 (Q): -0.781 0.062 0.662 -0.938 3.929 -0.629 RESID 80 (L): 2.955 -0.280 -0.371 0.986 1.279 0.077 RESID 81 (T): -5.510 0.778 -1.112 -5.594 1.419 -0.090 RESID 82 (D): -5.040 -0.205 2.026 -0.048 0.277 -0.328 RESID 83 (Y): 15.150 -0.592 -0.491 1.499 2.287 2.089 RESID 84 (C): -2.225 0.603 -3.266 -4.712 -0.121 0.240 RESID 85 (Q): -5.011 0.323 ----- -1.428 -1.438 1.092 RESID 86 (L): -2.238 1.264 ----- -2.380 -0.895 1.074 RESID 87 (Y): 0.420 0.254 -0.164 -0.575 -1.427 1.304 RESID 88 (V): 3.955 0.197 -0.763 -0.830 -2.091 0.011 RESID 89 (F): -1.308 -0.292 1.265 -0.215 -0.658 -0.388 RESID 90 (Q): -3.289 0.435 ----- 0.424 -0.556 0.486 RESID 91 (P): ----- -0.119 ----- -0.181 -0.391 ----- RESID 92 (P): ----- ----- -0.890 0.376 ----- ----- RESID 93 (N): 10.862 -0.627 ----- -1.083 ----- -0.822 RESID 94 (E): -1.262 1.080 -0.124 1.469 ----- 0.348 RESID 95 (W): -3.411 -0.056 1.706 1.097 0.469 -0.198 RESID 96 (H): 1.522 0.467 0.275 -2.721 3.440 0.532 RESID 97 (K): 3.650 0.388 -0.834 -1.660 0.306 0.827 RESID 98 (E): 0.664 0.272 -0.175 -0.268 -2.369 0.181 RESID 99 (S): 5.040 0.172 ----- -1.898 2.493 -0.296 RESID 100 (Q): 1.435 0.451 0.951 -1.075 ----- -0.516 RESID 101 (K): -1.351 0.418 -0.519 0.078 0.410 -0.402 RESID 102 (E): 4.813 0.121 1.143 -1.297 0.192 -0.140 RESID 103 (I): 5.912 -0.665 0.058 0.859 -1.444 0.528 RESID 105 (P): ----- -0.019 1.164 -0.503 -1.269 ----- RESID 106 (A): -1.888 -0.074 1.508 -0.054 -0.602 0.556 RESID 107 (M): -4.248 0.262 0.915 -1.348 -1.370 0.360 RESID 108 (K): 0.768 -0.082 -0.562 -1.169 -1.542 0.337 DATA CS_STAT_INFO N RMS: 3.889 ppm Count: 96 Average Difference: -0.370 +/- 3.892 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 98 Average Difference: -0.036 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 88 Average Difference: -0.052 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.727 ppm Count: 103 Average Difference: 0.806 +/- 1.535 ppm DATA CS_STAT_INFO CB RMS: 1.674 ppm Count: 98 Average Difference: 0.758 +/- 1.500 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 96 Average Difference: -0.286 +/- 0.595 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 124.039 -0.191 RESID 2 (A): HA 4.407 4.407 4.417 -0.010 RESID 2 (A): C 175.678 175.678 176.414 -0.736 RESID 2 (A): CA 51.309 51.309 51.252 0.057 RESID 2 (A): CB 19.171 19.171 20.363 -1.192 RESID 2 (A): H 7.914 7.914 7.541 0.373 RESID 3 (F): N 124.636 124.636 121.070 3.566 RESID 3 (F): HA 4.605 4.605 4.870 -0.265 RESID 3 (F): C 173.742 173.742 174.434 -0.692 RESID 3 (F): CA 56.250 56.250 57.407 -1.157 RESID 3 (F): CB 39.930 39.930 40.825 -0.895 RESID 3 (F): H 9.060 9.060 8.167 0.893 RESID 4 (L): N 130.373 130.373 121.825 8.548 RESID 4 (L): HA 5.622 5.622 4.663 0.959 RESID 4 (L): C 176.580 176.580 175.126 1.454 RESID 4 (L): CA 52.724 52.724 52.929 -0.205 RESID 4 (L): CB 44.199 44.199 44.574 -0.375 RESID 4 (L): H 8.466 8.466 8.620 -0.154 RESID 5 (V): N 114.967 114.967 114.921 0.046 RESID 5 (V): HA 4.508 4.508 4.989 -0.481 RESID 5 (V): C 173.306 173.306 173.972 -0.666 RESID 5 (V): CA 59.186 59.186 59.500 -0.314 RESID 5 (V): CB 35.148 35.148 35.720 -0.572 RESID 5 (V): H 8.750 8.750 8.594 0.156 RESID 6 (Q): N 122.337 122.337 122.765 -0.428 RESID 6 (Q): HA 5.235 5.235 5.094 0.141 RESID 6 (Q): C 175.328 175.328 174.594 0.734 RESID 6 (Q): CA 53.721 53.721 53.925 -0.204 RESID 6 (Q): CB 31.301 31.301 32.743 -1.442 RESID 6 (Q): H 8.596 8.596 7.936 0.660 RESID 7 (V): N 119.805 119.805 119.775 0.030 RESID 7 (V): HA 4.719 4.719 4.958 -0.239 RESID 7 (V): C 172.224 172.224 173.670 -1.446 RESID 7 (V): CA 59.154 59.154 59.945 -0.791 RESID 7 (V): CB 33.347 33.347 34.556 -1.209 RESID 7 (V): H 9.634 9.634 8.212 1.422 RESID 8 (A): N 127.863 127.863 126.957 0.906 RESID 8 (A): HA 6.069 6.069 5.134 0.935 RESID 8 (A): C 174.920 174.920 175.107 -0.187 RESID 8 (A): CA 48.242 48.242 51.030 -2.788 RESID 8 (A): CB 22.037 22.037 22.951 -0.914 RESID 8 (A): H 8.323 8.323 8.293 0.030 RESID 9 (A): N 115.648 115.648 120.620 -4.972 RESID 9 (A): HA 3.724 3.724 5.316 -1.592 RESID 9 (A): C 175.484 175.484 174.943 0.541 RESID 9 (A): CA 50.127 50.127 51.129 -1.002 RESID 9 (A): CB 20.418 20.418 22.554 -2.136 RESID 9 (A): H 7.931 7.931 8.313 -0.382 RESID 10 (D): N 119.695 119.695 117.997 1.698 RESID 10 (D): HA 4.781 4.781 4.817 -0.036 RESID 10 (D): CA 53.559 53.559 53.075 0.484 RESID 10 (D): CB 42.983 42.983 42.455 0.528 RESID 10 (D): H 7.800 7.800 7.832 -0.032 RESID 11 (I): N 119.990 119.990 121.196 -1.206 RESID 11 (I): HA 3.791 3.791 4.496 -0.705 RESID 11 (I): CA 65.694 65.694 59.535 6.159 RESID 11 (I): CB 36.145 36.145 42.254 -6.109 RESID 11 (I): H 8.601 8.601 7.504 1.097 RESID 12 (F): CA 60.254 60.254 60.756 -0.502 RESID 12 (F): CB 40.503 40.503 38.434 2.069 RESID 13 (N): N 126.142 126.142 120.734 5.408 RESID 13 (N): C 173.971 173.971 173.963 0.008 RESID 13 (N): CA 53.742 53.742 55.536 -1.794 RESID 13 (N): CB 37.740 37.740 38.398 -0.658 RESID 13 (N): H 9.637 9.637 8.682 0.955 RESID 14 (N): N 117.599 117.599 117.399 0.200 RESID 14 (N): HA 5.086 5.086 4.869 0.217 RESID 14 (N): C 172.907 172.907 173.236 -0.329 RESID 14 (N): CA 51.447 51.447 52.680 -1.233 RESID 14 (N): CB 41.145 41.145 42.297 -1.152 RESID 14 (N): H 8.261 8.261 7.882 0.379 RESID 15 (K): N 123.014 123.014 121.511 1.503 RESID 15 (K): HA 4.814 4.814 4.870 -0.056 RESID 15 (K): C 175.216 175.216 175.627 -0.411 RESID 15 (K): CA 54.230 54.230 55.281 -1.050 RESID 15 (K): CB 31.751 31.751 33.548 -1.797 RESID 15 (K): H 8.350 8.350 8.522 -0.172 RESID 16 (V): N 123.989 123.989 120.334 3.655 RESID 16 (V): HA 4.156 4.156 4.500 -0.344 RESID 16 (V): C 173.177 173.177 174.420 -1.243 RESID 16 (V): CA 59.373 59.373 60.493 -1.120 RESID 16 (V): CB 33.186 33.186 33.604 -0.418 RESID 16 (V): H 8.642 8.642 8.059 0.583 RESID 17 (N): N 119.870 119.870 122.394 -2.524 RESID 17 (N): HA 5.476 5.476 5.121 0.355 RESID 17 (N): C 174.527 174.527 173.305 1.222 RESID 17 (N): CA 50.363 50.363 53.079 -2.716 RESID 17 (N): CB 40.665 40.665 42.261 -1.595 RESID 17 (N): H 7.617 7.617 8.323 -0.706 RESID 18 (F): N 126.021 126.021 122.119 3.902 RESID 18 (F): HA 6.173 6.173 4.883 1.290 RESID 18 (F): C 174.816 174.816 174.165 0.651 RESID 18 (F): CA 52.231 52.231 56.657 -4.426 RESID 18 (F): CB 41.159 41.159 43.687 -2.528 RESID 18 (F): H 9.547 9.547 8.606 0.941 RESID 19 (E): N 121.898 121.898 124.495 -2.597 RESID 19 (E): HA 4.649 4.649 4.550 0.099 RESID 19 (E): C 174.617 174.617 175.057 -0.440 RESID 19 (E): CA 53.842 53.842 55.509 -1.667 RESID 19 (E): CB 30.919 30.919 30.846 0.073 RESID 19 (E): H 8.404 8.404 8.530 -0.126 RESID 20 (L): N 126.961 126.961 127.119 -0.158 RESID 20 (L): HA 4.573 4.573 4.924 -0.351 RESID 20 (L): C 174.463 174.463 174.633 -0.170 RESID 20 (L): CA 52.261 52.261 54.218 -1.957 RESID 20 (L): CB 42.543 42.543 46.161 -3.618 RESID 20 (L): H 9.108 9.108 8.407 0.701 RESID 21 (S): N 113.881 113.881 118.378 -4.497 RESID 21 (S): HA 5.229 5.229 4.757 0.472 RESID 21 (S): C 173.461 173.461 173.793 -0.332 RESID 21 (S): CA 55.146 55.146 56.955 -1.808 RESID 21 (S): CB 64.085 64.085 65.153 -1.068 RESID 21 (S): H 7.709 7.709 8.253 -0.544 RESID 22 (F): N 123.976 123.976 123.913 0.063 RESID 22 (F): HA 4.996 4.996 5.085 -0.089 RESID 22 (F): C 173.453 173.453 175.040 -1.587 RESID 22 (F): CA 54.169 54.169 54.199 -0.030 RESID 22 (F): CB 40.912 40.912 40.441 0.470 RESID 22 (F): H 9.126 9.126 9.012 0.114 RESID 26 (P): C 174.963 174.963 175.953 -0.990 RESID 26 (P): CA 61.148 61.148 62.644 -1.496 RESID 26 (P): CB 30.808 30.808 32.182 -1.374 RESID 27 (S): N 110.428 110.428 118.433 -8.005 RESID 27 (S): HA 4.506 4.506 4.636 -0.130 RESID 27 (S): C 175.918 175.918 174.583 1.335 RESID 27 (S): CA 55.568 55.568 57.151 -1.583 RESID 27 (S): CB 63.920 63.920 65.410 -1.490 RESID 27 (S): H 7.741 7.741 8.076 -0.335 RESID 28 (I): N 121.549 121.549 123.168 -1.619 RESID 28 (I): HA 3.586 3.586 4.219 -0.633 RESID 28 (I): CA 63.659 63.659 62.770 0.889 RESID 28 (I): CB 34.788 34.788 37.996 -3.208 RESID 28 (I): H 9.182 9.182 8.483 0.699 RESID 29 (S): N 107.809 107.809 116.866 -9.057 RESID 29 (S): HA 4.436 4.436 4.210 0.226 RESID 29 (S): C 176.793 176.793 176.337 0.456 RESID 29 (S): CA 56.264 56.264 60.759 -4.495 RESID 29 (S): CB 63.105 63.105 62.840 0.265 RESID 29 (S): H 7.445 7.445 8.511 -1.066 RESID 30 (E): N 124.633 124.633 119.665 4.968 RESID 30 (E): HA 4.080 4.080 4.165 -0.085 RESID 30 (E): C 179.372 179.372 178.611 0.761 RESID 30 (E): CA 57.998 57.998 59.027 -1.029 RESID 30 (E): CB 28.931 28.931 29.405 -0.474 RESID 30 (E): H 7.890 7.890 8.608 -0.718 RESID 31 (L): N 122.222 122.222 119.991 2.231 RESID 31 (L): HA 4.057 4.057 4.302 -0.245 RESID 31 (L): C 177.844 177.844 178.481 -0.637 RESID 31 (L): CA 57.285 57.285 58.387 -1.102 RESID 31 (L): CB 41.171 41.171 41.771 -0.600 RESID 31 (L): H 8.490 8.490 7.876 0.614 RESID 32 (T): N 115.628 115.628 113.222 2.406 RESID 32 (T): HA 3.620 3.620 4.073 -0.453 RESID 32 (T): C 175.673 175.673 176.760 -1.087 RESID 32 (T): CA 67.118 67.118 65.909 1.209 RESID 32 (T): CB 67.904 67.904 68.445 -0.541 RESID 32 (T): H 8.519 8.519 7.735 0.784 RESID 33 (R): N 121.040 121.040 121.084 -0.044 RESID 33 (R): HA 4.278 4.278 4.083 0.195 RESID 33 (R): C 179.408 179.408 178.493 0.915 RESID 33 (R): CA 58.612 58.612 58.551 0.061 RESID 33 (R): CB 29.372 29.372 28.996 0.376 RESID 33 (R): H 8.052 8.052 7.502 0.550 RESID 34 (S): N 115.412 115.412 116.208 -0.796 RESID 34 (S): HA 4.255 4.255 4.090 0.165 RESID 34 (S): CA 61.152 61.152 61.879 -0.727 RESID 34 (S): CB 62.359 62.359 63.015 -0.656 RESID 34 (S): H 8.112 8.112 7.571 0.541 RESID 35 (A): N 124.071 124.071 123.540 0.531 RESID 35 (A): HA 3.687 3.687 3.958 -0.271 RESID 35 (A): C 177.713 177.713 178.727 -1.014 RESID 35 (A): CA 54.325 54.325 54.908 -0.583 RESID 35 (A): CB 16.006 16.006 18.317 -2.311 RESID 35 (A): H 8.728 8.728 8.039 0.689 RESID 36 (E): N 116.036 116.036 116.660 -0.624 RESID 36 (E): HA 3.855 3.855 3.244 0.611 RESID 36 (E): C 180.382 180.382 178.567 1.815 RESID 36 (E): CA 59.651 59.651 58.726 0.925 RESID 36 (E): H 8.981 8.981 7.756 1.225 RESID 37 (T): N 118.853 118.853 112.122 6.731 RESID 37 (T): HA 3.943 3.943 3.832 0.111 RESID 37 (T): C 175.199 175.199 175.615 -0.416 RESID 37 (T): CA 66.141 66.141 64.490 1.651 RESID 37 (T): CB 67.965 67.965 67.917 0.048 RESID 37 (T): H 8.317 8.317 7.443 0.874 RESID 38 (A): N 123.902 123.902 124.414 -0.512 RESID 38 (A): HA 3.959 3.959 3.684 0.275 RESID 38 (A): C 180.402 180.402 179.603 0.799 RESID 38 (A): CA 54.058 54.058 54.613 -0.555 RESID 38 (A): CB 16.346 16.346 17.920 -1.574 RESID 38 (A): H 7.567 7.567 7.129 0.438 RESID 39 (F): N 114.925 114.925 115.597 -0.672 RESID 39 (F): HA 4.416 4.416 4.250 0.166 RESID 39 (F): C 179.142 179.142 177.852 1.290 RESID 39 (F): CA 59.045 59.045 57.530 1.515 RESID 39 (F): CB 38.009 38.009 37.382 0.627 RESID 39 (F): H 8.508 8.508 7.245 1.263 RESID 40 (S): N 118.703 118.703 115.454 3.249 RESID 40 (S): HA 4.388 4.388 3.958 0.430 RESID 40 (S): C 176.669 176.669 176.585 0.084 RESID 40 (S): CA 62.659 62.659 61.446 1.213 RESID 40 (S): CB 61.809 61.809 61.990 -0.181 RESID 40 (S): H 8.736 8.736 7.875 0.861 RESID 41 (N): N 124.178 124.178 120.327 3.851 RESID 41 (N): HA 4.511 4.511 4.414 0.097 RESID 41 (N): C 177.569 177.569 177.356 0.213 RESID 41 (N): CA 54.704 54.704 55.586 -0.882 RESID 41 (N): CB 35.564 35.564 37.869 -2.305 RESID 41 (N): H 8.303 8.303 7.961 0.342 RESID 42 (E): N 124.062 124.062 120.011 4.051 RESID 42 (E): HA 4.500 4.500 4.153 0.347 RESID 42 (E): CA 58.133 58.133 58.922 -0.789 RESID 42 (E): CB 28.179 28.179 29.699 -1.520 RESID 42 (E): H 8.026 8.026 7.594 0.432 RESID 43 (I): N 119.669 119.669 120.197 -0.528 RESID 43 (I): HA 4.314 4.314 3.841 0.473 RESID 43 (I): C 177.564 177.564 178.402 -0.838 RESID 43 (I): CA 65.865 65.865 63.397 2.468 RESID 43 (I): CB 37.377 37.377 36.820 0.557 RESID 43 (I): H 8.592 8.592 7.723 0.869 RESID 44 (S): N 112.036 112.036 116.131 -4.095 RESID 44 (S): HA 4.144 4.144 4.128 0.016 RESID 44 (S): C 176.824 176.824 175.681 1.143 RESID 44 (S): CA 60.378 60.378 60.945 -0.567 RESID 44 (S): CB 60.909 60.909 62.790 -1.881 RESID 44 (S): H 7.747 7.747 8.427 -0.680 RESID 45 (L): N 119.868 119.868 120.973 -1.105 RESID 45 (L): HA 4.217 4.217 4.151 0.066 RESID 45 (L): C 179.322 179.322 176.536 2.786 RESID 45 (L): CA 56.083 56.083 56.044 0.039 RESID 45 (L): CB 41.754 41.754 42.546 -0.792 RESID 45 (L): H 7.751 7.751 7.519 0.232 RESID 46 (R): N 115.109 115.109 116.293 -1.184 RESID 46 (R): HA 4.428 4.428 4.055 0.373 RESID 46 (R): C 176.822 176.822 175.564 1.258 RESID 46 (R): CA 53.391 53.391 56.357 -2.966 RESID 46 (R): CB 30.594 30.594 26.901 3.693 RESID 46 (R): H 7.953 7.953 7.651 0.302 RESID 47 (R): N 122.194 122.194 124.266 -2.072 RESID 47 (R): HA 3.902 3.902 4.625 -0.723 RESID 47 (R): C 173.997 173.997 175.650 -1.653 RESID 47 (R): CA 53.940 53.940 54.289 -0.349 RESID 47 (R): CB 29.566 29.566 29.946 -0.380 RESID 47 (R): H 7.843 7.843 8.451 -0.608 RESID 48 (P): C 176.662 176.662 176.573 0.089 RESID 48 (P): CA 60.928 60.928 63.888 -2.960 RESID 48 (P): CB 30.997 30.997 32.160 -1.163 RESID 49 (D): N 118.162 118.162 114.355 3.807 RESID 49 (D): HA 4.230 4.230 4.611 -0.381 RESID 49 (D): C 176.693 176.693 175.090 1.603 RESID 49 (D): CA 55.636 55.636 53.288 2.348 RESID 49 (D): CB 39.963 39.963 41.553 -1.590 RESID 49 (D): H 8.392 8.392 7.687 0.705 RESID 50 (N): N 112.476 112.476 115.906 -3.430 RESID 50 (N): HA 4.541 4.541 4.612 -0.071 RESID 50 (N): C 174.429 174.429 174.004 0.425 RESID 50 (N): CA 51.990 51.990 53.729 -1.739 RESID 50 (N): CB 36.092 36.092 39.014 -2.921 RESID 50 (N): H 8.063 8.063 8.337 -0.274 RESID 51 (V): N 124.117 124.117 119.414 4.703 RESID 51 (V): HA 4.221 4.221 4.200 0.021 RESID 51 (V): C 172.818 172.818 173.591 -0.773 RESID 51 (V): CA 58.169 58.169 59.810 -1.641 RESID 51 (V): CB 32.679 32.679 32.545 0.133 RESID 51 (V): H 7.481 7.481 7.464 0.017 RESID 52 (P): HA 3.766 3.766 4.587 -0.821 RESID 52 (P): C 176.467 176.467 176.207 0.260 RESID 52 (P): CA 60.048 60.048 63.137 -3.089 RESID 52 (P): CB 29.084 29.084 32.244 -3.160 RESID 53 (S): N 116.636 116.636 115.155 1.481 RESID 53 (S): HA 4.766 4.766 4.512 0.254 RESID 53 (S): C 173.891 173.891 174.647 -0.756 RESID 53 (S): CA 58.770 58.770 57.856 0.914 RESID 53 (S): CB 62.327 62.327 65.001 -2.674 RESID 53 (S): H 8.633 8.633 8.181 0.452 RESID 54 (H): N 120.570 120.570 117.451 3.119 RESID 54 (H): HA 4.838 4.838 4.285 0.553 RESID 54 (H): C 172.328 172.328 174.466 -2.138 RESID 54 (H): CA 54.734 54.734 58.090 -3.356 RESID 54 (H): CB 28.633 28.633 28.849 -0.216 RESID 54 (H): H 7.535 7.535 8.607 -1.072 RESID 55 (K): N 118.551 118.551 120.971 -2.420 RESID 55 (K): HA 4.407 4.407 4.159 0.248 RESID 55 (K): C 174.168 174.168 175.370 -1.202 RESID 55 (K): CA 53.348 53.348 55.008 -1.660 RESID 55 (K): CB 33.649 33.649 33.978 -0.329 RESID 55 (K): H 8.705 8.705 7.936 0.769 RESID 56 (F): N 124.637 124.637 120.657 3.980 RESID 56 (F): HA 4.616 4.616 4.874 -0.258 RESID 56 (F): C 174.223 174.223 174.891 -0.668 RESID 56 (F): CA 56.190 56.190 56.568 -0.378 RESID 56 (F): CB 36.387 36.387 40.429 -4.042 RESID 56 (F): H 8.945 8.945 7.532 1.413 RESID 57 (H): N 127.585 127.585 119.619 7.966 RESID 57 (H): HA 4.794 4.794 5.081 -0.287 RESID 57 (H): C 172.694 172.694 174.197 -1.503 RESID 57 (H): CA 53.483 53.483 54.583 -1.100 RESID 57 (H): CB 30.798 30.798 31.690 -0.892 RESID 57 (H): H 7.867 7.867 8.206 -0.339 RESID 58 (S): N 117.490 117.490 119.488 -1.998 RESID 58 (S): HA 4.780 4.780 4.654 0.126 RESID 58 (S): C 176.131 176.131 174.786 1.345 RESID 58 (S): CA 57.243 57.243 59.004 -1.761 RESID 58 (S): CB 63.583 63.583 64.434 -0.851 RESID 58 (S): H 9.345 9.345 8.748 0.597 RESID 59 (S): N 120.126 120.126 121.700 -1.574 RESID 59 (S): HA 4.590 4.590 4.710 -0.120 RESID 59 (S): C 174.912 174.912 174.504 0.408 RESID 59 (S): CA 56.885 56.885 58.786 -1.901 RESID 59 (S): CB 63.075 63.075 64.106 -1.031 RESID 59 (S): H 9.370 9.370 9.004 0.366 RESID 60 (K): N 120.064 120.064 122.532 -2.468 RESID 60 (K): HA 4.555 4.555 4.700 -0.145 RESID 60 (K): C 173.472 173.472 174.517 -1.045 RESID 60 (K): CA 55.235 55.235 55.725 -0.490 RESID 60 (K): CB 33.127 33.127 34.570 -1.443 RESID 60 (K): H 7.555 7.555 7.652 -0.097 RESID 61 (I): N 121.990 121.990 124.485 -2.495 RESID 61 (I): HA 5.296 5.296 4.762 0.534 RESID 61 (I): C 175.756 175.756 175.350 0.406 RESID 61 (I): CA 60.014 60.014 59.944 0.070 RESID 61 (I): CB 39.800 39.800 40.164 -0.364 RESID 61 (I): H 8.841 8.841 8.696 0.145 RESID 62 (K): N 124.817 124.817 122.408 2.409 RESID 62 (K): HA 5.598 5.598 5.038 0.560 RESID 62 (K): C 174.282 174.282 174.735 -0.453 RESID 62 (K): CA 53.515 53.515 54.307 -0.792 RESID 62 (K): CB 36.751 36.751 36.689 0.062 RESID 62 (K): H 9.530 9.530 8.673 0.857 RESID 63 (M): N 121.957 121.957 122.239 -0.282 RESID 63 (M): HA 5.587 5.587 5.165 0.422 RESID 63 (M): C 174.111 174.111 173.997 0.114 RESID 63 (M): CA 52.843 52.843 54.455 -1.612 RESID 63 (M): CB 37.451 37.451 36.518 0.933 RESID 63 (M): H 10.034 10.034 9.016 1.018 RESID 64 (Y): N 129.415 129.415 127.581 1.834 RESID 64 (Y): HA 3.674 3.674 4.381 -0.707 RESID 64 (Y): C 173.302 173.302 172.992 0.310 RESID 64 (Y): CA 57.562 57.562 56.707 0.855 RESID 64 (Y): CB 35.197 35.197 40.566 -5.369 RESID 64 (Y): H 8.714 8.714 8.848 -0.134 RESID 65 (D): N 131.284 131.284 127.069 4.215 RESID 65 (D): HA 4.521 4.521 4.788 -0.267 RESID 65 (D): C 176.009 176.009 175.191 0.818 RESID 65 (D): CA 52.015 52.015 52.703 -0.688 RESID 65 (D): CB 41.323 41.323 43.092 -1.769 RESID 65 (D): H 8.250 8.250 7.308 0.942 RESID 66 (E): N 125.474 125.474 121.523 3.951 RESID 66 (E): HA 3.740 3.740 3.905 -0.165 RESID 66 (E): C 177.495 177.495 176.345 1.150 RESID 66 (E): CA 57.272 57.272 58.531 -1.259 RESID 66 (E): CB 28.770 28.770 29.588 -0.818 RESID 66 (E): H 8.608 8.608 8.629 -0.021 RESID 67 (E): N 119.296 119.296 119.367 -0.071 RESID 67 (E): HA 4.121 4.121 4.135 -0.014 RESID 67 (E): C 178.509 178.509 177.331 1.178 RESID 67 (E): CA 57.122 57.122 58.180 -1.058 RESID 67 (E): CB 28.452 28.452 29.174 -0.722 RESID 67 (E): H 8.264 8.264 8.257 0.007 RESID 68 (L): N 117.038 117.038 115.701 1.337 RESID 68 (L): HA 4.174 4.174 4.588 -0.414 RESID 68 (L): C 176.938 176.938 177.224 -0.286 RESID 68 (L): CA 53.174 53.174 54.615 -1.441 RESID 68 (L): CB 41.976 41.976 42.487 -0.511 RESID 68 (L): H 7.775 7.775 7.469 0.306 RESID 69 (N): N 117.375 117.375 116.422 0.953 RESID 69 (N): HA 3.943 3.943 4.175 -0.232 RESID 69 (N): CA 53.100 53.100 54.316 -1.216 RESID 69 (N): CB 35.740 35.740 37.730 -1.990 RESID 69 (N): H 8.171 8.171 7.918 0.254 RESID 70 (K): N 113.681 113.681 117.392 -3.711 RESID 70 (K): HA 4.620 4.620 4.763 -0.143 RESID 70 (K): CA 53.634 53.634 54.566 -0.932 RESID 70 (K): CB 35.736 35.736 35.700 0.036 RESID 70 (K): H 7.009 7.009 7.383 -0.374 RESID 71 (W): N 121.885 121.885 124.194 -2.309 RESID 71 (W): HA 5.139 5.139 4.917 0.222 RESID 71 (W): C 176.785 176.785 176.796 -0.011 RESID 71 (W): CA 55.751 55.751 58.745 -2.994 RESID 71 (W): CB 28.924 28.924 29.978 -1.054 RESID 71 (W): H 8.783 8.783 8.705 0.078 RESID 72 (V): N 118.730 118.730 122.815 -4.085 RESID 72 (V): HA 4.903 4.903 4.736 0.167 RESID 72 (V): C 175.439 175.439 174.648 0.791 RESID 72 (V): CA 57.816 57.816 59.225 -1.409 RESID 72 (V): CB 34.216 34.216 35.749 -1.533 RESID 72 (V): H 9.692 9.692 8.995 0.697 RESID 73 (D): N 123.194 123.194 122.154 1.040 RESID 73 (D): HA 4.749 4.749 4.668 0.081 RESID 73 (D): CA 55.429 55.429 53.793 1.636 RESID 73 (D): CB 39.838 39.838 41.772 -1.934 RESID 73 (D): H 8.848 8.848 8.295 0.553 RESID 74 (L): N 125.684 125.684 120.831 4.853 RESID 74 (L): HA 4.535 4.535 4.479 0.056 RESID 74 (L): C 174.390 174.390 176.051 -1.661 RESID 74 (L): CA 53.685 53.685 55.083 -1.398 RESID 74 (L): CB 40.346 40.346 42.583 -2.237 RESID 74 (L): H 8.676 8.676 8.376 0.300 RESID 75 (I): N 125.355 125.355 123.528 1.827 RESID 75 (I): HA 4.511 4.511 4.485 0.026 RESID 75 (I): C 175.804 175.804 175.406 0.398 RESID 75 (I): CA 60.045 60.045 59.323 0.722 RESID 75 (I): CB 39.599 39.599 38.872 0.727 RESID 75 (I): H 9.536 9.536 8.263 1.273 RESID 76 (R): N 120.539 120.539 122.550 -2.011 RESID 76 (R): HA 4.757 4.757 4.627 0.130 RESID 76 (R): C 176.334 176.334 176.348 -0.014 RESID 76 (R): CA 54.003 54.003 55.695 -1.692 RESID 76 (R): CB 33.792 33.792 32.156 1.636 RESID 76 (R): H 8.727 8.727 8.569 0.158 RESID 77 (E): N 122.107 122.107 119.235 2.872 RESID 77 (E): HA 3.829 3.829 4.029 -0.200 RESID 77 (E): C 177.281 177.281 174.809 2.472 RESID 77 (E): CA 58.665 58.665 57.702 0.963 RESID 77 (E): CB 27.456 27.456 29.402 -1.946 RESID 77 (E): H 9.306 9.306 8.937 0.369 RESID 78 (D): N 115.471 115.471 115.534 -0.063 RESID 78 (D): HA 4.787 4.787 4.326 0.461 RESID 78 (D): C 176.922 176.922 176.047 0.875 RESID 78 (D): CA 53.900 53.900 54.785 -0.885 RESID 78 (D): CB 38.605 38.605 38.999 -0.394 RESID 78 (D): H 8.116 8.116 8.231 -0.115 RESID 79 (Q): N 116.954 116.954 119.207 -2.253 RESID 79 (Q): HA 4.107 4.107 4.015 0.092 RESID 79 (Q): C 177.179 177.179 176.836 0.343 RESID 79 (Q): CA 56.684 56.684 58.508 -1.824 RESID 79 (Q): CB 32.030 32.030 28.876 3.154 RESID 79 (Q): H 7.589 7.589 7.803 -0.214 RESID 80 (L): N 114.931 114.931 117.627 -2.696 RESID 80 (L): HA 4.279 4.279 4.318 -0.039 RESID 80 (L): C 176.537 176.537 176.916 -0.379 RESID 80 (L): CA 55.009 55.009 55.681 -0.673 RESID 80 (L): CB 42.590 42.590 42.385 0.205 RESID 80 (L): H 7.525 7.525 8.154 -0.629 RESID 81 (T): N 111.532 111.532 111.592 -0.060 RESID 81 (T): HA 4.798 4.798 4.449 0.349 RESID 81 (T): C 173.632 173.632 173.972 -0.340 RESID 81 (T): CA 58.893 58.893 61.312 -2.419 RESID 81 (T): CB 71.124 71.124 70.998 0.126 RESID 81 (T): H 7.243 7.243 7.615 -0.372 RESID 82 (D): N 121.672 121.672 124.499 -2.827 RESID 82 (D): HA 3.659 3.659 4.344 -0.685 RESID 82 (D): C 177.139 177.139 177.339 -0.200 RESID 82 (D): CA 55.090 55.090 56.612 -1.522 RESID 82 (D): CB 40.164 40.164 40.556 -0.392 RESID 82 (D): H 8.434 8.434 8.612 -0.178 RESID 83 (Y): N 125.759 125.759 117.379 8.380 RESID 83 (Y): HA 3.536 3.536 4.568 -1.032 RESID 83 (Y): C 175.764 175.764 176.664 -0.900 RESID 83 (Y): CA 59.897 59.897 58.688 1.209 RESID 83 (Y): CB 37.491 37.491 38.742 -1.251 RESID 83 (Y): H 9.623 9.623 7.567 2.056 RESID 84 (C): N 116.406 116.406 116.476 -0.070 RESID 84 (C): HA 4.572 4.572 4.027 0.545 RESID 84 (C): C 170.458 170.458 173.152 -2.694 RESID 84 (C): CA 56.588 56.588 59.346 -2.758 RESID 84 (C): CB 27.649 27.649 27.282 0.367 RESID 84 (C): H 8.086 8.086 8.259 -0.173 RESID 85 (Q): N 119.803 119.803 125.155 -5.352 RESID 85 (Q): HA 4.958 4.958 4.713 0.245 RESID 85 (Q): CA 53.660 53.660 54.697 -1.037 RESID 85 (Q): CB 28.920 28.920 31.606 -2.686 RESID 85 (Q): H 9.336 9.336 8.105 1.231 RESID 86 (L): N 126.206 126.206 123.571 2.635 RESID 86 (L): HA 6.136 6.136 4.970 1.166 RESID 86 (L): CA 51.761 51.761 53.988 -2.227 RESID 86 (L): CB 43.592 43.592 45.602 -2.010 RESID 86 (L): H 9.550 9.550 8.521 1.029 RESID 87 (Y): N 124.878 124.878 124.277 0.601 RESID 87 (Y): HA 5.193 5.193 5.035 0.158 RESID 87 (Y): C 173.274 173.274 173.204 0.070 RESID 87 (Y): CA 56.408 56.408 56.264 0.144 RESID 87 (Y): CB 41.175 41.175 41.903 -0.728 RESID 87 (Y): H 9.704 9.704 8.543 1.161 RESID 88 (V): N 128.251 128.251 125.703 2.548 RESID 88 (V): HA 4.738 4.738 4.272 0.466 RESID 88 (V): C 173.695 173.695 174.275 -0.580 RESID 88 (V): CA 60.442 60.442 61.324 -0.882 RESID 88 (V): CB 31.882 31.882 33.738 -1.856 RESID 88 (V): H 8.197 8.197 8.338 -0.141 RESID 89 (F): N 125.336 125.336 126.224 -0.888 RESID 89 (F): HA 4.568 4.568 4.767 -0.199 RESID 89 (F): C 175.594 175.594 174.601 0.993 RESID 89 (F): CA 57.083 57.083 56.624 0.459 RESID 89 (F): CB 40.211 40.211 40.950 -0.739 RESID 89 (F): H 8.857 8.857 9.005 -0.148 RESID 90 (Q): N 118.285 118.285 121.063 -2.778 RESID 90 (Q): HA 5.341 5.341 4.835 0.506 RESID 90 (Q): CA 53.230 53.230 53.025 0.205 RESID 90 (Q): CB 31.523 31.523 33.086 -1.563 RESID 90 (Q): H 8.521 8.521 8.168 0.353 RESID 91 (P): HA 4.140 4.140 4.243 -0.103 RESID 91 (P): CA 63.355 63.355 62.679 0.676 RESID 91 (P): CB 30.623 30.623 30.670 -0.047 RESID 92 (P): C 175.790 175.790 175.457 0.333 RESID 92 (P): CA 62.085 62.085 61.664 0.421 RESID 93 (N): N 129.941 129.941 119.208 10.733 RESID 93 (N): HA 4.086 4.086 4.824 -0.738 RESID 93 (N): CA 52.760 52.760 53.353 -0.594 RESID 93 (N): H 7.895 7.895 8.497 -0.602 RESID 94 (E): N 116.822 116.822 122.197 -5.375 RESID 94 (E): HA 4.768 4.768 3.989 0.779 RESID 94 (E): C 176.472 176.472 175.730 0.742 RESID 94 (E): CA 56.442 56.442 55.599 0.843 RESID 94 (E): H 8.154 8.154 8.091 0.063 RESID 95 (W): N 117.276 117.276 123.603 -6.327 RESID 95 (W): HA 4.710 4.710 4.606 0.104 RESID 95 (W): C 178.553 178.553 177.184 1.369 RESID 95 (W): CA 57.790 57.790 58.442 -0.652 RESID 95 (W): CB 29.392 29.392 29.405 -0.013 RESID 95 (W): H 7.443 7.443 7.422 0.021 RESID 96 (H): N 119.616 119.616 112.127 7.489 RESID 96 (H): HA 4.963 4.963 4.721 0.242 RESID 96 (H): C 175.287 175.287 173.789 1.498 RESID 96 (H): CA 53.688 53.688 55.761 -2.073 RESID 96 (H): CB 31.404 31.404 30.346 1.058 RESID 96 (H): H 8.578 8.578 7.726 0.852 RESID 97 (K): N 124.949 124.949 122.656 2.293 RESID 97 (K): HA 4.530 4.530 4.135 0.395 RESID 97 (K): C 175.296 175.296 176.152 -0.856 RESID 97 (K): CA 54.256 54.256 56.259 -2.003 RESID 97 (K): CB 33.260 33.260 32.380 0.880 RESID 97 (K): H 8.663 8.663 7.731 0.932 RESID 98 (E): N 122.717 122.717 123.219 -0.502 RESID 98 (E): HA 4.773 4.773 4.509 0.264 RESID 98 (E): C 176.262 176.262 175.996 0.266 RESID 98 (E): CA 55.303 55.303 55.863 -0.560 RESID 98 (E): CB 29.037 29.037 31.219 -2.182 RESID 98 (E): H 8.612 8.612 8.526 0.086 RESID 99 (S): N 120.989 120.989 116.950 4.039 RESID 99 (S): HA 4.826 4.826 4.636 0.190 RESID 99 (S): CA 56.283 56.283 57.800 -1.517 RESID 99 (S): CB 66.005 66.005 63.813 2.192 RESID 99 (S): H 8.238 8.238 8.415 -0.177 RESID 100 (Q): N 123.467 123.467 122.752 0.715 RESID 100 (Q): HA 4.781 4.781 4.481 0.300 RESID 100 (Q): C 175.603 175.603 174.638 0.965 RESID 100 (Q): CA 54.576 54.576 55.934 -1.358 RESID 100 (Q): H 8.239 8.239 8.422 -0.183 RESID 101 (K): N 119.556 119.556 119.707 -0.151 RESID 101 (K): HA 4.780 4.780 4.007 0.773 RESID 101 (K): C 176.011 176.011 174.750 1.261 RESID 101 (K): CA 56.113 56.113 56.885 -0.771 RESID 101 (K): CB 33.508 33.508 32.339 1.169 RESID 101 (K): H 7.339 7.339 8.333 -0.994 RESID 102 (E): N 120.280 120.280 119.545 0.735 RESID 102 (E): HA 4.044 4.044 4.313 -0.269 RESID 102 (E): C 176.058 176.058 176.844 -0.786 RESID 102 (E): CA 55.167 55.167 56.261 -1.094 RESID 102 (E): CB 28.974 28.974 30.076 -1.102 RESID 102 (E): H 8.506 8.506 8.280 0.226 RESID 103 (I): N 124.001 124.001 119.067 4.934 RESID 103 (I): HA 3.927 3.927 4.634 -0.707 RESID 103 (I): C 174.491 174.491 174.358 0.133 RESID 103 (I): CA 58.695 58.695 57.695 1.000 RESID 103 (I): CB 37.060 37.060 37.769 -0.709 RESID 103 (I): H 8.547 8.547 8.303 0.244 RESID 105 (P): HA 4.368 4.368 4.292 0.076 RESID 105 (P): C 176.720 176.720 175.525 1.195 RESID 105 (P): CA 61.702 61.702 62.181 -0.479 RESID 105 (P): CB 30.859 30.859 32.220 -1.361 RESID 106 (A): N 125.340 125.340 126.510 -1.170 RESID 106 (A): HA 4.047 4.047 4.342 -0.295 RESID 106 (A): C 177.824 177.824 176.348 1.476 RESID 106 (A): CA 51.771 51.771 51.890 -0.119 RESID 106 (A): CB 17.804 17.804 19.848 -2.043 RESID 106 (A): H 8.529 8.529 7.760 0.769 RESID 107 (M): N 119.863 119.863 119.557 0.306 RESID 107 (M): HA 4.975 4.975 4.737 0.238 RESID 107 (M): C 175.822 175.822 175.974 -0.152 RESID 107 (M): CA 52.194 52.194 54.202 -2.008 RESID 107 (M): CB 35.703 35.703 34.935 0.768 RESID 107 (M): H 8.513 8.513 8.131 0.382 RESID 108 (K): N 123.688 123.688 121.523 2.165 RESID 108 (K): HA 4.658 4.658 4.841 -0.183 RESID 108 (K): C 174.241 174.241 174.815 -0.574 RESID 108 (K): CA 54.057 54.057 53.997 0.060 RESID 108 (K): CB 30.358 30.358 32.722 -2.364 RESID 108 (K): H 8.741 8.741 8.524 0.217 N HA C CA CB H RESID 3 (F): 3.566 -0.265 -0.692 -1.157 -0.895 0.893 RESID 4 (L): 8.548 0.959 1.454 -0.205 -0.375 -0.154 RESID 5 (V): 0.046 -0.481 -0.666 -0.314 -0.572 0.156 RESID 6 (Q): -0.428 0.141 0.734 -0.204 -1.442 0.660 RESID 7 (V): 0.030 -0.239 -1.446 -0.791 -1.209 1.422 RESID 8 (A): 0.906 0.935 -0.187 -2.788 -0.914 0.030 RESID 9 (A): -4.972 -1.592 0.541 -1.002 -2.136 -0.382 RESID 10 (D): 1.698 -0.036 ----- 0.484 0.528 -0.032 RESID 11 (I): -1.206 -0.705 ----- 6.159 -6.109 1.097 RESID 12 (F): ----- ----- ----- -0.502 2.069 ----- RESID 13 (N): 5.408 ----- 0.008 -1.794 -0.658 0.955 RESID 14 (N): 0.200 0.217 -0.329 -1.233 -1.152 0.379 RESID 15 (K): 1.503 -0.056 -0.411 -1.050 -1.797 -0.172 RESID 16 (V): 3.655 -0.344 -1.243 -1.120 -0.418 0.583 RESID 17 (N): -2.524 0.355 1.222 -2.716 -1.595 -0.706 RESID 18 (F): 3.902 1.290 0.651 -4.426 -2.528 0.941 RESID 19 (E): -2.597 0.099 -0.440 -1.667 0.073 -0.126 RESID 20 (L): -0.158 -0.351 -0.170 -1.957 -3.618 0.701 RESID 21 (S): -4.497 0.472 -0.332 -1.808 -1.068 -0.544 RESID 22 (F): 0.063 -0.089 -1.587 -0.030 0.470 0.114 RESID 26 (P): ----- ----- -0.990 -1.496 -1.374 ----- RESID 27 (S): -8.005 -0.130 1.335 -1.583 -1.490 -0.335 RESID 28 (I): -1.619 -0.633 ----- 0.889 -3.208 0.699 RESID 29 (S): -9.057 0.226 0.456 -4.495 0.265 -1.066 RESID 30 (E): 4.968 -0.085 0.761 -1.029 -0.474 -0.718 RESID 31 (L): 2.231 -0.245 -0.637 -1.102 -0.600 0.614 RESID 32 (T): 2.406 -0.453 -1.087 1.209 -0.541 0.784 RESID 33 (R): -0.044 0.195 0.915 0.061 0.376 0.550 RESID 34 (S): -0.796 0.165 ----- -0.727 -0.656 0.541 RESID 35 (A): 0.531 -0.271 -1.014 -0.583 -2.311 0.689 RESID 36 (E): -0.624 0.611 1.815 0.925 ----- 1.225 RESID 37 (T): 6.731 0.111 -0.416 1.651 0.048 0.874 RESID 38 (A): -0.512 0.275 0.799 -0.555 -1.574 0.438 RESID 39 (F): -0.672 0.166 1.290 1.515 0.627 1.263 RESID 40 (S): 3.249 0.430 0.084 1.213 -0.181 0.861 RESID 41 (N): 3.851 0.097 0.213 -0.882 -2.305 0.342 RESID 42 (E): 4.051 0.347 ----- -0.789 -1.520 0.432 RESID 43 (I): -0.528 0.473 -0.838 2.468 0.557 0.869 RESID 44 (S): -4.095 0.016 1.143 -0.567 -1.881 -0.680 RESID 45 (L): -1.105 0.066 2.786 0.039 -0.792 0.232 RESID 46 (R): -1.184 0.373 1.258 -2.966 3.693 0.302 RESID 47 (R): -2.072 -0.723 -1.653 -0.349 -0.380 -0.608 RESID 48 (P): ----- ----- 0.089 -2.960 -1.163 ----- RESID 49 (D): 3.807 -0.381 1.603 2.348 -1.590 0.705 RESID 50 (N): -3.430 -0.071 0.425 -1.739 -2.921 -0.274 RESID 51 (V): 4.703 0.021 -0.773 -1.641 0.133 0.017 RESID 52 (P): ----- -0.821 0.260 -3.089 -3.160 ----- RESID 53 (S): 1.481 0.254 -0.756 0.914 -2.674 0.452 RESID 54 (H): 3.119 0.553 -2.138 -3.356 -0.216 -1.072 RESID 55 (K): -2.420 0.248 -1.202 -1.660 -0.329 0.769 RESID 56 (F): 3.980 -0.258 -0.668 -0.378 -4.042 1.413 RESID 57 (H): 7.966 -0.287 -1.503 -1.100 -0.892 -0.339 RESID 58 (S): -1.998 0.126 1.345 -1.761 -0.851 0.597 RESID 59 (S): -1.574 -0.120 0.408 -1.901 -1.031 0.366 RESID 60 (K): -2.468 -0.145 -1.045 -0.490 -1.443 -0.097 RESID 61 (I): -2.495 0.534 0.406 0.070 -0.364 0.145 RESID 62 (K): 2.409 0.560 -0.453 -0.792 0.062 0.857 RESID 63 (M): -0.282 0.422 0.114 -1.612 0.933 1.018 RESID 64 (Y): 1.834 -0.707 0.310 0.855 -5.369 -0.134 RESID 65 (D): 4.215 -0.267 0.818 -0.688 -1.769 0.942 RESID 66 (E): 3.951 -0.165 1.150 -1.259 -0.818 -0.021 RESID 67 (E): -0.071 -0.014 1.178 -1.058 -0.722 0.007 RESID 68 (L): 1.337 -0.414 -0.286 -1.441 -0.511 0.306 RESID 69 (N): 0.953 -0.232 ----- -1.216 -1.990 0.254 RESID 70 (K): -3.711 -0.143 ----- -0.932 0.036 -0.374 RESID 71 (W): -2.309 0.222 -0.011 -2.994 -1.054 0.078 RESID 72 (V): -4.085 0.167 0.791 -1.409 -1.533 0.697 RESID 73 (D): 1.040 0.081 ----- 1.636 -1.934 0.553 RESID 74 (L): 4.853 0.056 -1.661 -1.398 -2.237 0.300 RESID 75 (I): 1.827 0.026 0.398 0.722 0.727 1.273 RESID 76 (R): -2.011 0.130 -0.014 -1.692 1.636 0.158 RESID 77 (E): 2.872 -0.200 2.472 0.963 -1.946 0.369 RESID 78 (D): -0.063 0.461 0.875 -0.885 -0.394 -0.115 RESID 79 (Q): -2.253 0.092 0.343 -1.824 3.154 -0.214 RESID 80 (L): -2.696 -0.039 -0.379 -0.673 0.205 -0.629 RESID 81 (T): -0.060 0.349 -0.340 -2.419 0.126 -0.372 RESID 82 (D): -2.827 -0.685 -0.200 -1.522 -0.392 -0.178 RESID 83 (Y): 8.380 -1.032 -0.900 1.209 -1.251 2.056 RESID 84 (C): -0.070 0.545 -2.694 -2.758 0.367 -0.173 RESID 85 (Q): -5.352 0.245 ----- -1.037 -2.686 1.231 RESID 86 (L): 2.635 1.166 ----- -2.227 -2.010 1.029 RESID 87 (Y): 0.601 0.158 0.070 0.144 -0.728 1.161 RESID 88 (V): 2.548 0.466 -0.580 -0.882 -1.856 -0.141 RESID 89 (F): -0.888 -0.199 0.993 0.459 -0.739 -0.148 RESID 90 (Q): -2.778 0.506 ----- 0.205 -1.563 0.353 RESID 91 (P): ----- -0.103 ----- 0.676 -0.047 ----- RESID 92 (P): ----- ----- 0.333 0.421 ----- ----- RESID 93 (N): 10.733 -0.738 ----- -0.594 ----- -0.602 RESID 94 (E): -5.375 0.779 0.742 0.843 ----- 0.063 RESID 95 (W): -6.327 0.104 1.369 -0.652 -0.013 0.021 RESID 96 (H): 7.489 0.242 1.498 -2.073 1.058 0.852 RESID 97 (K): 2.293 0.395 -0.856 -2.003 0.880 0.932 RESID 98 (E): -0.502 0.264 0.266 -0.560 -2.182 0.086 RESID 99 (S): 4.039 0.190 ----- -1.517 2.192 -0.177 RESID 100 (Q): 0.715 0.300 0.965 -1.358 ----- -0.183 RESID 101 (K): -0.151 0.773 1.261 -0.771 1.169 -0.994 RESID 102 (E): 0.735 -0.269 -0.786 -1.094 -1.102 0.226 RESID 103 (I): 4.934 -0.707 0.133 1.000 -0.709 0.244 RESID 105 (P): ----- 0.076 1.195 -0.479 -1.361 ----- RESID 106 (A): -1.170 -0.295 1.476 -0.119 -2.043 0.769 RESID 107 (M): 0.306 0.238 -0.152 -2.008 0.768 0.382 RESID 108 (K): 2.165 -0.183 -0.574 0.060 -2.364 0.217 DATA CS_STAT_INFO N RMS: 3.576 ppm Count: 96 Average Difference: -0.533 +/- 3.554 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 98 Average Difference: -0.037 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 88 Average Difference: -0.090 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.658 ppm Count: 103 Average Difference: 0.745 +/- 1.488 ppm DATA CS_STAT_INFO CB RMS: 1.742 ppm Count: 98 Average Difference: 0.886 +/- 1.508 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 96 Average Difference: -0.293 +/- 0.607 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (A): N 123.848 123.848 123.613 0.235 RESID 2 (A): HA 4.407 4.407 4.506 -0.099 RESID 2 (A): C 175.678 175.678 176.150 -0.472 RESID 2 (A): CA 51.309 51.309 51.120 0.189 RESID 2 (A): CB 19.171 19.171 20.508 -1.337 RESID 2 (A): H 7.914 7.914 8.142 -0.228 RESID 3 (F): N 124.636 124.636 121.108 3.528 RESID 3 (F): HA 4.605 4.605 4.876 -0.271 RESID 3 (F): C 173.742 173.742 174.416 -0.674 RESID 3 (F): CA 56.250 56.250 57.355 -1.105 RESID 3 (F): CB 39.930 39.930 40.856 -0.926 RESID 3 (F): H 9.060 9.060 8.175 0.885 RESID 4 (L): N 130.373 130.373 122.261 8.112 RESID 4 (L): HA 5.622 5.622 4.672 0.950 RESID 4 (L): C 176.580 176.580 175.085 1.495 RESID 4 (L): CA 52.724 52.724 53.064 -0.340 RESID 4 (L): CB 44.199 44.199 44.407 -0.208 RESID 4 (L): H 8.466 8.466 8.651 -0.185 RESID 5 (V): N 114.967 114.967 114.145 0.822 RESID 5 (V): HA 4.508 4.508 5.092 -0.584 RESID 5 (V): C 173.306 173.306 174.485 -1.179 RESID 5 (V): CA 59.186 59.186 59.091 0.095 RESID 5 (V): CB 35.148 35.148 35.146 0.002 RESID 5 (V): H 8.750 8.750 8.574 0.176 RESID 6 (Q): N 122.337 122.337 122.062 0.275 RESID 6 (Q): HA 5.235 5.235 5.166 0.069 RESID 6 (Q): C 175.328 175.328 175.271 0.057 RESID 6 (Q): CA 53.721 53.721 54.247 -0.526 RESID 6 (Q): CB 31.301 31.301 32.442 -1.141 RESID 6 (Q): H 8.596 8.596 7.943 0.653 RESID 7 (V): N 119.805 119.805 116.843 2.962 RESID 7 (V): HA 4.719 4.719 4.910 -0.191 RESID 7 (V): C 172.224 172.224 173.845 -1.621 RESID 7 (V): CA 59.154 59.154 60.277 -1.123 RESID 7 (V): CB 33.347 33.347 34.705 -1.358 RESID 7 (V): H 9.634 9.634 8.202 1.432 RESID 8 (A): N 127.863 127.863 126.571 1.292 RESID 8 (A): HA 6.069 6.069 5.297 0.772 RESID 8 (A): C 174.920 174.920 175.265 -0.345 RESID 8 (A): CA 48.242 48.242 50.828 -2.586 RESID 8 (A): CB 22.037 22.037 22.886 -0.849 RESID 8 (A): H 8.323 8.323 8.174 0.149 RESID 9 (A): N 115.648 115.648 120.555 -4.907 RESID 9 (A): HA 3.724 3.724 5.262 -1.538 RESID 9 (A): C 175.484 175.484 174.930 0.554 RESID 9 (A): CA 50.127 50.127 50.978 -0.852 RESID 9 (A): CB 20.418 20.418 22.373 -1.955 RESID 9 (A): H 7.931 7.931 8.151 -0.220 RESID 10 (D): N 119.695 119.695 117.514 2.181 RESID 10 (D): HA 4.781 4.781 5.139 -0.358 RESID 10 (D): CA 53.559 53.559 52.838 0.721 RESID 10 (D): CB 42.983 42.983 43.336 -0.353 RESID 10 (D): H 7.800 7.800 7.775 0.025 RESID 11 (I): N 119.990 119.990 115.820 4.170 RESID 11 (I): HA 3.791 3.791 5.036 -1.245 RESID 11 (I): CA 65.694 65.694 58.879 6.815 RESID 11 (I): CB 36.145 36.145 36.866 -0.721 RESID 11 (I): H 8.601 8.601 7.914 0.687 RESID 12 (F): CA 60.254 60.254 61.887 -1.633 RESID 12 (F): CB 40.503 40.503 38.244 2.259 RESID 13 (N): N 126.142 126.142 118.741 7.401 RESID 13 (N): C 173.971 173.971 174.784 -0.813 RESID 13 (N): CA 53.742 53.742 55.133 -1.391 RESID 13 (N): CB 37.740 37.740 38.868 -1.128 RESID 13 (N): H 9.637 9.637 8.666 0.971 RESID 14 (N): N 117.599 117.599 116.710 0.889 RESID 14 (N): HA 5.086 5.086 4.830 0.256 RESID 14 (N): C 172.907 172.907 173.178 -0.271 RESID 14 (N): CA 51.447 51.447 53.148 -1.701 RESID 14 (N): CB 41.145 41.145 42.586 -1.441 RESID 14 (N): H 8.261 8.261 7.483 0.778 RESID 15 (K): N 123.014 123.014 122.820 0.194 RESID 15 (K): HA 4.814 4.814 5.092 -0.278 RESID 15 (K): C 175.216 175.216 175.174 0.042 RESID 15 (K): CA 54.230 54.230 55.320 -1.090 RESID 15 (K): CB 31.751 31.751 34.196 -2.445 RESID 15 (K): H 8.350 8.350 8.884 -0.534 RESID 16 (V): N 123.989 123.989 121.658 2.331 RESID 16 (V): HA 4.156 4.156 4.499 -0.343 RESID 16 (V): C 173.177 173.177 174.527 -1.350 RESID 16 (V): CA 59.373 59.373 60.193 -0.820 RESID 16 (V): CB 33.186 33.186 33.567 -0.381 RESID 16 (V): H 8.642 8.642 8.129 0.513 RESID 17 (N): N 119.870 119.870 123.520 -3.650 RESID 17 (N): HA 5.476 5.476 5.082 0.394 RESID 17 (N): C 174.527 174.527 173.072 1.455 RESID 17 (N): CA 50.363 50.363 52.752 -2.389 RESID 17 (N): CB 40.665 40.665 42.005 -1.340 RESID 17 (N): H 7.617 7.617 8.441 -0.824 RESID 18 (F): N 126.021 126.021 122.464 3.557 RESID 18 (F): HA 6.173 6.173 4.884 1.289 RESID 18 (F): C 174.816 174.816 174.200 0.616 RESID 18 (F): CA 52.231 52.231 57.075 -4.844 RESID 18 (F): CB 41.159 41.159 43.666 -2.507 RESID 18 (F): H 9.547 9.547 8.528 1.019 RESID 19 (E): N 121.898 121.898 124.771 -2.873 RESID 19 (E): HA 4.649 4.649 4.528 0.121 RESID 19 (E): C 174.617 174.617 175.088 -0.471 RESID 19 (E): CA 53.842 53.842 55.788 -1.946 RESID 19 (E): CB 30.919 30.919 31.501 -0.582 RESID 19 (E): H 8.404 8.404 8.597 -0.193 RESID 20 (L): N 126.961 126.961 129.058 -2.097 RESID 20 (L): HA 4.573 4.573 4.872 -0.299 RESID 20 (L): C 174.463 174.463 174.518 -0.055 RESID 20 (L): CA 52.261 52.261 54.037 -1.776 RESID 20 (L): CB 42.543 42.543 45.898 -3.356 RESID 20 (L): H 9.108 9.108 8.474 0.634 RESID 21 (S): N 113.881 113.881 119.175 -5.294 RESID 21 (S): HA 5.229 5.229 4.693 0.536 RESID 21 (S): C 173.461 173.461 173.388 0.073 RESID 21 (S): CA 55.146 55.146 57.239 -2.093 RESID 21 (S): CB 64.085 64.085 65.525 -1.440 RESID 21 (S): H 7.709 7.709 8.292 -0.583 RESID 22 (F): N 123.976 123.976 122.882 1.094 RESID 22 (F): HA 4.996 4.996 5.048 -0.052 RESID 22 (F): C 173.453 173.453 175.038 -1.585 RESID 22 (F): CA 54.169 54.169 53.935 0.234 RESID 22 (F): CB 40.912 40.912 39.266 1.646 RESID 22 (F): H 9.126 9.126 9.098 0.028 RESID 26 (P): C 174.963 174.963 175.701 -0.738 RESID 26 (P): CA 61.148 61.148 62.376 -1.228 RESID 26 (P): CB 30.808 30.808 31.579 -0.771 RESID 27 (S): N 110.428 110.428 117.973 -7.545 RESID 27 (S): HA 4.506 4.506 4.606 -0.100 RESID 27 (S): C 175.918 175.918 174.995 0.923 RESID 27 (S): CA 55.568 55.568 56.743 -1.175 RESID 27 (S): CB 63.920 63.920 65.929 -2.009 RESID 27 (S): H 7.741 7.741 7.734 0.007 RESID 28 (I): N 121.549 121.549 123.840 -2.291 RESID 28 (I): HA 3.586 3.586 4.302 -0.716 RESID 28 (I): CA 63.659 63.659 62.818 0.841 RESID 28 (I): CB 34.788 34.788 37.522 -2.734 RESID 28 (I): H 9.182 9.182 8.729 0.453 RESID 29 (S): N 107.809 107.809 116.853 -9.044 RESID 29 (S): HA 4.436 4.436 4.215 0.221 RESID 29 (S): C 176.793 176.793 176.384 0.409 RESID 29 (S): CA 56.264 56.264 61.377 -5.113 RESID 29 (S): CB 63.105 63.105 62.481 0.624 RESID 29 (S): H 7.445 7.445 8.569 -1.124 RESID 30 (E): N 124.633 124.633 120.429 4.204 RESID 30 (E): HA 4.080 4.080 4.115 -0.035 RESID 30 (E): C 179.372 179.372 178.282 1.090 RESID 30 (E): CA 57.998 57.998 58.767 -0.769 RESID 30 (E): CB 28.931 28.931 29.607 -0.676 RESID 30 (E): H 7.890 7.890 7.678 0.212 RESID 31 (L): N 122.222 122.222 119.887 2.335 RESID 31 (L): HA 4.057 4.057 4.336 -0.279 RESID 31 (L): C 177.844 177.844 178.510 -0.666 RESID 31 (L): CA 57.285 57.285 58.409 -1.124 RESID 31 (L): CB 41.171 41.171 41.760 -0.589 RESID 31 (L): H 8.490 8.490 7.836 0.654 RESID 32 (T): N 115.628 115.628 113.014 2.614 RESID 32 (T): HA 3.620 3.620 4.080 -0.460 RESID 32 (T): C 175.673 175.673 176.765 -1.092 RESID 32 (T): CA 67.118 67.118 65.873 1.245 RESID 32 (T): CB 67.904 67.904 68.482 -0.578 RESID 32 (T): H 8.519 8.519 7.746 0.773 RESID 33 (R): N 121.040 121.040 121.341 -0.301 RESID 33 (R): HA 4.278 4.278 4.126 0.152 RESID 33 (R): C 179.408 179.408 178.692 0.716 RESID 33 (R): CA 58.612 58.612 58.709 -0.097 RESID 33 (R): CB 29.372 29.372 28.951 0.421 RESID 33 (R): H 8.052 8.052 7.540 0.512 RESID 34 (S): N 115.412 115.412 116.453 -1.041 RESID 34 (S): HA 4.255 4.255 4.118 0.137 RESID 34 (S): CA 61.152 61.152 61.532 -0.380 RESID 34 (S): CB 62.359 62.359 62.946 -0.587 RESID 34 (S): H 8.112 8.112 7.637 0.475 RESID 35 (A): N 124.071 124.071 123.594 0.477 RESID 35 (A): HA 3.687 3.687 4.043 -0.356 RESID 35 (A): C 177.713 177.713 178.764 -1.051 RESID 35 (A): CA 54.325 54.325 55.010 -0.685 RESID 35 (A): CB 16.006 16.006 18.371 -2.365 RESID 35 (A): H 8.728 8.728 8.066 0.662 RESID 36 (E): N 116.036 116.036 116.674 -0.638 RESID 36 (E): HA 3.855 3.855 2.962 0.893 RESID 36 (E): C 180.382 180.382 178.807 1.575 RESID 36 (E): CA 59.651 59.651 58.789 0.862 RESID 36 (E): H 8.981 8.981 7.625 1.356 RESID 37 (T): N 118.853 118.853 115.616 3.237 RESID 37 (T): HA 3.943 3.943 3.707 0.236 RESID 37 (T): C 175.199 175.199 175.631 -0.432 RESID 37 (T): CA 66.141 66.141 65.920 0.221 RESID 37 (T): CB 67.965 67.965 68.409 -0.444 RESID 37 (T): H 8.317 8.317 7.449 0.868 RESID 38 (A): N 123.902 123.902 124.778 -0.876 RESID 38 (A): HA 3.959 3.959 3.621 0.338 RESID 38 (A): C 180.402 180.402 179.524 0.878 RESID 38 (A): CA 54.058 54.058 54.918 -0.860 RESID 38 (A): CB 16.346 16.346 18.038 -1.692 RESID 38 (A): H 7.567 7.567 7.242 0.325 RESID 39 (F): N 114.925 114.925 115.941 -1.016 RESID 39 (F): HA 4.416 4.416 4.226 0.190 RESID 39 (F): C 179.142 179.142 177.910 1.232 RESID 39 (F): CA 59.045 59.045 57.569 1.476 RESID 39 (F): CB 38.009 38.009 37.102 0.907 RESID 39 (F): H 8.508 8.508 7.394 1.114 RESID 40 (S): N 118.703 118.703 116.127 2.576 RESID 40 (S): HA 4.388 4.388 3.965 0.423 RESID 40 (S): C 176.669 176.669 176.400 0.269 RESID 40 (S): CA 62.659 62.659 61.194 1.465 RESID 40 (S): CB 61.809 61.809 62.294 -0.485 RESID 40 (S): H 8.736 8.736 7.953 0.783 RESID 41 (N): N 124.178 124.178 119.416 4.762 RESID 41 (N): HA 4.511 4.511 4.379 0.132 RESID 41 (N): C 177.569 177.569 177.264 0.305 RESID 41 (N): CA 54.704 54.704 56.169 -1.465 RESID 41 (N): CB 35.564 35.564 37.718 -2.154 RESID 41 (N): H 8.303 8.303 7.907 0.396 RESID 42 (E): N 124.062 124.062 119.260 4.802 RESID 42 (E): HA 4.500 4.500 4.122 0.378 RESID 42 (E): CA 58.133 58.133 59.027 -0.894 RESID 42 (E): CB 28.179 28.179 29.234 -1.055 RESID 42 (E): H 8.026 8.026 7.603 0.423 RESID 43 (I): N 119.669 119.669 120.573 -0.904 RESID 43 (I): HA 4.314 4.314 3.916 0.398 RESID 43 (I): C 177.564 177.564 178.504 -0.940 RESID 43 (I): CA 65.865 65.865 62.987 2.878 RESID 43 (I): CB 37.377 37.377 36.917 0.460 RESID 43 (I): H 8.592 8.592 7.805 0.787 RESID 44 (S): N 112.036 112.036 114.850 -2.814 RESID 44 (S): HA 4.144 4.144 4.130 0.014 RESID 44 (S): C 176.824 176.824 175.952 0.872 RESID 44 (S): CA 60.378 60.378 60.594 -0.217 RESID 44 (S): CB 60.909 60.909 62.924 -2.015 RESID 44 (S): H 7.747 7.747 8.421 -0.674 RESID 45 (L): N 119.868 119.868 119.268 0.600 RESID 45 (L): HA 4.217 4.217 4.110 0.107 RESID 45 (L): C 179.322 179.322 176.668 2.654 RESID 45 (L): CA 56.083 56.083 56.313 -0.230 RESID 45 (L): CB 41.754 41.754 42.680 -0.926 RESID 45 (L): H 7.751 7.751 7.488 0.263 RESID 46 (R): N 115.109 115.109 111.884 3.225 RESID 46 (R): HA 4.428 4.428 4.347 0.081 RESID 46 (R): C 176.822 176.822 174.155 2.667 RESID 46 (R): CA 53.391 53.391 55.581 -2.190 RESID 46 (R): CB 30.594 30.594 30.615 -0.021 RESID 46 (R): H 7.953 7.953 7.563 0.390 RESID 47 (R): N 122.194 122.194 121.423 0.771 RESID 47 (R): HA 3.902 3.902 4.671 -0.769 RESID 47 (R): C 173.997 173.997 175.391 -1.394 RESID 47 (R): CA 53.940 53.940 53.946 -0.006 RESID 47 (R): CB 29.566 29.566 30.842 -1.276 RESID 47 (R): H 7.843 7.843 7.832 0.011 RESID 48 (P): C 176.662 176.662 176.513 0.149 RESID 48 (P): CA 60.928 60.928 64.586 -3.658 RESID 48 (P): CB 30.997 30.997 31.369 -0.372 RESID 49 (D): N 118.162 118.162 115.933 2.229 RESID 49 (D): HA 4.230 4.230 4.542 -0.312 RESID 49 (D): C 176.693 176.693 176.607 0.086 RESID 49 (D): CA 55.636 55.636 54.555 1.081 RESID 49 (D): CB 39.963 39.963 40.682 -0.719 RESID 49 (D): H 8.392 8.392 8.192 0.200 RESID 50 (N): N 112.476 112.476 115.392 -2.916 RESID 50 (N): HA 4.541 4.541 4.366 0.175 RESID 50 (N): C 174.429 174.429 173.573 0.856 RESID 50 (N): CA 51.990 51.990 55.129 -3.139 RESID 50 (N): CB 36.092 36.092 37.712 -1.621 RESID 50 (N): H 8.063 8.063 8.470 -0.407 RESID 51 (V): N 124.117 124.117 113.250 10.867 RESID 51 (V): HA 4.221 4.221 4.666 -0.445 RESID 51 (V): C 172.818 172.818 173.756 -0.938 RESID 51 (V): CA 58.169 58.169 58.784 -0.615 RESID 51 (V): CB 32.679 32.679 33.351 -0.672 RESID 51 (V): H 7.481 7.481 7.610 -0.129 RESID 52 (P): HA 3.766 3.766 4.753 -0.987 RESID 52 (P): C 176.467 176.467 176.001 0.466 RESID 52 (P): CA 60.048 60.048 63.162 -3.114 RESID 52 (P): CB 29.084 29.084 31.893 -2.809 RESID 53 (S): N 116.636 116.636 116.451 0.185 RESID 53 (S): HA 4.766 4.766 4.632 0.134 RESID 53 (S): C 173.891 173.891 172.800 1.091 RESID 53 (S): CA 58.770 58.770 58.024 0.746 RESID 53 (S): CB 62.327 62.327 64.273 -1.946 RESID 53 (S): H 8.633 8.633 8.542 0.091 RESID 54 (H): N 120.570 120.570 120.601 -0.031 RESID 54 (H): HA 4.838 4.838 4.625 0.213 RESID 54 (H): C 172.328 172.328 173.328 -1.000 RESID 54 (H): CA 54.734 54.734 55.906 -1.172 RESID 54 (H): CB 28.633 28.633 32.195 -3.562 RESID 54 (H): H 7.535 7.535 8.253 -0.718 RESID 55 (K): N 118.551 118.551 123.302 -4.751 RESID 55 (K): HA 4.407 4.407 4.351 0.056 RESID 55 (K): C 174.168 174.168 175.978 -1.810 RESID 55 (K): CA 53.348 53.348 55.608 -2.260 RESID 55 (K): CB 33.649 33.649 33.198 0.451 RESID 55 (K): H 8.705 8.705 8.199 0.506 RESID 56 (F): N 124.637 124.637 120.615 4.022 RESID 56 (F): HA 4.616 4.616 4.894 -0.278 RESID 56 (F): C 174.223 174.223 174.850 -0.627 RESID 56 (F): CA 56.190 56.190 56.268 -0.078 RESID 56 (F): CB 36.387 36.387 40.352 -3.965 RESID 56 (F): H 8.945 8.945 7.411 1.534 RESID 57 (H): N 127.585 127.585 119.749 7.836 RESID 57 (H): HA 4.794 4.794 4.965 -0.171 RESID 57 (H): C 172.694 172.694 174.482 -1.788 RESID 57 (H): CA 53.483 53.483 54.350 -0.867 RESID 57 (H): CB 30.798 30.798 31.982 -1.183 RESID 57 (H): H 7.867 7.867 8.118 -0.252 RESID 58 (S): N 117.490 117.490 119.185 -1.695 RESID 58 (S): HA 4.780 4.780 4.723 0.057 RESID 58 (S): C 176.131 176.131 174.500 1.631 RESID 58 (S): CA 57.243 57.243 58.897 -1.654 RESID 58 (S): CB 63.583 63.583 64.340 -0.757 RESID 58 (S): H 9.345 9.345 8.661 0.684 RESID 59 (S): N 120.126 120.126 121.757 -1.631 RESID 59 (S): HA 4.590 4.590 4.708 -0.118 RESID 59 (S): C 174.912 174.912 174.966 -0.054 RESID 59 (S): CA 56.885 56.885 58.584 -1.699 RESID 59 (S): CB 63.075 63.075 64.091 -1.016 RESID 59 (S): H 9.370 9.370 8.999 0.371 RESID 60 (K): N 120.064 120.064 122.310 -2.246 RESID 60 (K): HA 4.555 4.555 4.693 -0.138 RESID 60 (K): C 173.472 173.472 174.390 -0.918 RESID 60 (K): CA 55.235 55.235 55.773 -0.538 RESID 60 (K): CB 33.127 33.127 34.884 -1.757 RESID 60 (K): H 7.555 7.555 7.619 -0.064 RESID 61 (I): N 121.990 121.990 124.402 -2.412 RESID 61 (I): HA 5.296 5.296 4.907 0.389 RESID 61 (I): C 175.756 175.756 175.398 0.358 RESID 61 (I): CA 60.014 60.014 60.055 -0.041 RESID 61 (I): CB 39.800 39.800 40.342 -0.542 RESID 61 (I): H 8.841 8.841 8.716 0.125 RESID 62 (K): N 124.817 124.817 123.389 1.428 RESID 62 (K): HA 5.598 5.598 5.077 0.521 RESID 62 (K): C 174.282 174.282 174.904 -0.622 RESID 62 (K): CA 53.515 53.515 54.227 -0.712 RESID 62 (K): CB 36.751 36.751 36.285 0.466 RESID 62 (K): H 9.530 9.530 8.689 0.841 RESID 63 (M): N 121.957 121.957 122.888 -0.931 RESID 63 (M): HA 5.587 5.587 5.115 0.472 RESID 63 (M): C 174.111 174.111 174.004 0.107 RESID 63 (M): CA 52.843 52.843 54.060 -1.217 RESID 63 (M): CB 37.451 37.451 35.949 1.502 RESID 63 (M): H 10.034 10.034 9.097 0.937 RESID 64 (Y): N 129.415 129.415 128.174 1.241 RESID 64 (Y): HA 3.674 3.674 4.386 -0.712 RESID 64 (Y): C 173.302 173.302 173.061 0.241 RESID 64 (Y): CA 57.562 57.562 56.878 0.684 RESID 64 (Y): CB 35.197 35.197 40.464 -5.267 RESID 64 (Y): H 8.714 8.714 9.117 -0.403 RESID 65 (D): N 131.284 131.284 126.702 4.582 RESID 65 (D): HA 4.521 4.521 4.843 -0.322 RESID 65 (D): C 176.009 176.009 175.203 0.806 RESID 65 (D): CA 52.015 52.015 52.688 -0.673 RESID 65 (D): CB 41.323 41.323 44.071 -2.748 RESID 65 (D): H 8.250 8.250 7.305 0.945 RESID 66 (E): N 125.474 125.474 122.419 3.055 RESID 66 (E): HA 3.740 3.740 3.969 -0.229 RESID 66 (E): C 177.495 177.495 176.721 0.774 RESID 66 (E): CA 57.272 57.272 58.942 -1.670 RESID 66 (E): CB 28.770 28.770 29.867 -1.097 RESID 66 (E): H 8.608 8.608 8.655 -0.047 RESID 67 (E): N 119.296 119.296 118.041 1.255 RESID 67 (E): HA 4.121 4.121 4.121 0.000 RESID 67 (E): C 178.509 178.509 177.443 1.066 RESID 67 (E): CA 57.122 57.122 58.080 -0.958 RESID 67 (E): CB 28.452 28.452 29.357 -0.905 RESID 67 (E): H 8.264 8.264 8.337 -0.073 RESID 68 (L): N 117.038 117.038 114.082 2.956 RESID 68 (L): HA 4.174 4.174 4.656 -0.482 RESID 68 (L): C 176.938 176.938 177.274 -0.336 RESID 68 (L): CA 53.174 53.174 54.309 -1.135 RESID 68 (L): CB 41.976 41.976 42.421 -0.445 RESID 68 (L): H 7.775 7.775 7.368 0.407 RESID 69 (N): N 117.375 117.375 116.862 0.513 RESID 69 (N): HA 3.943 3.943 4.230 -0.287 RESID 69 (N): CA 53.100 53.100 54.533 -1.433 RESID 69 (N): CB 35.740 35.740 37.761 -2.021 RESID 69 (N): H 8.171 8.171 7.830 0.341 RESID 70 (K): N 113.681 113.681 117.133 -3.452 RESID 70 (K): HA 4.620 4.620 4.658 -0.038 RESID 70 (K): CA 53.634 53.634 54.611 -0.977 RESID 70 (K): CB 35.736 35.736 36.176 -0.440 RESID 70 (K): H 7.009 7.009 7.191 -0.182 RESID 71 (W): N 121.885 121.885 122.866 -0.981 RESID 71 (W): HA 5.139 5.139 4.885 0.254 RESID 71 (W): C 176.785 176.785 176.772 0.013 RESID 71 (W): CA 55.751 55.751 58.524 -2.773 RESID 71 (W): CB 28.924 28.924 30.104 -1.179 RESID 71 (W): H 8.783 8.783 8.609 0.174 RESID 72 (V): N 118.730 118.730 122.711 -3.981 RESID 72 (V): HA 4.903 4.903 4.715 0.188 RESID 72 (V): C 175.439 175.439 174.427 1.012 RESID 72 (V): CA 57.816 57.816 59.212 -1.396 RESID 72 (V): CB 34.216 34.216 35.852 -1.636 RESID 72 (V): H 9.692 9.692 9.141 0.551 RESID 73 (D): N 123.194 123.194 122.884 0.310 RESID 73 (D): HA 4.749 4.749 4.831 -0.082 RESID 73 (D): CA 55.429 55.429 54.585 0.844 RESID 73 (D): CB 39.838 39.838 41.860 -2.022 RESID 73 (D): H 8.848 8.848 8.358 0.490 RESID 74 (L): N 125.684 125.684 121.654 4.030 RESID 74 (L): HA 4.535 4.535 4.562 -0.027 RESID 74 (L): C 174.390 174.390 176.542 -2.152 RESID 74 (L): CA 53.685 53.685 55.422 -1.737 RESID 74 (L): CB 40.346 40.346 42.563 -2.217 RESID 74 (L): H 8.676 8.676 8.505 0.171 RESID 75 (I): N 125.355 125.355 123.236 2.119 RESID 75 (I): HA 4.511 4.511 4.524 -0.013 RESID 75 (I): C 175.804 175.804 175.317 0.487 RESID 75 (I): CA 60.045 60.045 59.886 0.159 RESID 75 (I): CB 39.599 39.599 38.787 0.812 RESID 75 (I): H 9.536 9.536 8.562 0.974 RESID 76 (R): N 120.539 120.539 120.710 -0.171 RESID 76 (R): HA 4.757 4.757 4.617 0.140 RESID 76 (R): C 176.334 176.334 176.477 -0.143 RESID 76 (R): CA 54.003 54.003 55.514 -1.511 RESID 76 (R): CB 33.792 33.792 31.858 1.934 RESID 76 (R): H 8.727 8.727 8.457 0.270 RESID 77 (E): N 122.107 122.107 121.036 1.071 RESID 77 (E): HA 3.829 3.829 4.081 -0.252 RESID 77 (E): C 177.281 177.281 175.684 1.597 RESID 77 (E): CA 58.665 58.665 58.832 -0.167 RESID 77 (E): CB 27.456 27.456 29.212 -1.756 RESID 77 (E): H 9.306 9.306 9.260 0.046 RESID 78 (D): N 115.471 115.471 118.014 -2.543 RESID 78 (D): HA 4.787 4.787 4.844 -0.057 RESID 78 (D): C 176.922 176.922 177.294 -0.372 RESID 78 (D): CA 53.900 53.900 54.363 -0.463 RESID 78 (D): CB 38.605 38.605 41.224 -2.619 RESID 78 (D): H 8.116 8.116 7.828 0.288 RESID 79 (Q): N 116.954 116.954 118.267 -1.313 RESID 79 (Q): HA 4.107 4.107 4.113 -0.006 RESID 79 (Q): C 177.179 177.179 176.076 1.103 RESID 79 (Q): CA 56.684 56.684 57.995 -1.311 RESID 79 (Q): CB 32.030 32.030 27.652 4.378 RESID 79 (Q): H 7.589 7.589 8.346 -0.757 RESID 80 (L): N 114.931 114.931 112.953 1.978 RESID 80 (L): HA 4.279 4.279 4.729 -0.450 RESID 80 (L): C 176.537 176.537 176.499 0.038 RESID 80 (L): CA 55.009 55.009 53.801 1.208 RESID 80 (L): CB 42.590 42.590 41.495 1.095 RESID 80 (L): H 7.525 7.525 7.557 -0.032 RESID 81 (T): N 111.532 111.532 119.579 -8.047 RESID 81 (T): HA 4.798 4.798 3.966 0.832 RESID 81 (T): C 173.632 173.632 173.961 -0.329 RESID 81 (T): CA 58.893 58.893 65.342 -6.449 RESID 81 (T): CB 71.124 71.124 68.984 2.140 RESID 81 (T): H 7.243 7.243 7.431 -0.188 RESID 82 (D): N 121.672 121.672 125.832 -4.160 RESID 82 (D): HA 3.659 3.659 3.821 -0.162 RESID 82 (D): C 177.139 177.139 176.063 1.076 RESID 82 (D): CA 55.090 55.090 55.440 -0.350 RESID 82 (D): CB 40.164 40.164 40.099 0.066 RESID 82 (D): H 8.434 8.434 8.547 -0.113 RESID 83 (Y): N 125.759 125.759 113.242 12.517 RESID 83 (Y): HA 3.536 3.536 4.171 -0.635 RESID 83 (Y): C 175.764 175.764 175.758 0.006 RESID 83 (Y): CA 59.897 59.897 60.281 -0.384 RESID 83 (Y): CB 37.491 37.491 37.070 0.421 RESID 83 (Y): H 9.623 9.623 7.886 1.737 RESID 84 (C): N 116.406 116.406 119.317 -2.911 RESID 84 (C): HA 4.572 4.572 4.070 0.502 RESID 84 (C): C 170.458 170.458 173.521 -3.063 RESID 84 (C): CA 56.588 56.588 60.094 -3.506 RESID 84 (C): CB 27.649 27.649 27.849 -0.200 RESID 84 (C): H 8.086 8.086 8.104 -0.018 RESID 85 (Q): N 119.803 119.803 123.892 -4.089 RESID 85 (Q): HA 4.958 4.958 4.670 0.288 RESID 85 (Q): CA 53.660 53.660 54.723 -1.063 RESID 85 (Q): CB 28.920 28.920 30.590 -1.670 RESID 85 (Q): H 9.336 9.336 8.284 1.052 RESID 86 (L): N 126.206 126.206 128.545 -2.339 RESID 86 (L): HA 6.136 6.136 4.877 1.259 RESID 86 (L): CA 51.761 51.761 54.160 -2.399 RESID 86 (L): CB 43.592 43.592 44.449 -0.857 RESID 86 (L): H 9.550 9.550 8.460 1.090 RESID 87 (Y): N 124.878 124.878 125.076 -0.198 RESID 87 (Y): HA 5.193 5.193 4.994 0.199 RESID 87 (Y): C 173.274 173.274 173.035 0.239 RESID 87 (Y): CA 56.408 56.408 56.274 0.134 RESID 87 (Y): CB 41.175 41.175 42.313 -1.138 RESID 87 (Y): H 9.704 9.704 8.565 1.139 RESID 88 (V): N 128.251 128.251 125.581 2.670 RESID 88 (V): HA 4.738 4.738 4.309 0.429 RESID 88 (V): C 173.695 173.695 174.358 -0.663 RESID 88 (V): CA 60.442 60.442 60.157 0.285 RESID 88 (V): CB 31.882 31.882 33.641 -1.759 RESID 88 (V): H 8.197 8.197 8.138 0.059 RESID 89 (F): N 125.336 125.336 126.282 -0.946 RESID 89 (F): HA 4.568 4.568 4.759 -0.191 RESID 89 (F): C 175.594 175.594 174.710 0.884 RESID 89 (F): CA 57.083 57.083 57.118 -0.035 RESID 89 (F): CB 40.211 40.211 40.494 -0.283 RESID 89 (F): H 8.857 8.857 8.955 -0.098 RESID 90 (Q): N 118.285 118.285 122.918 -4.633 RESID 90 (Q): HA 5.341 5.341 4.964 0.377 RESID 90 (Q): CA 53.230 53.230 52.646 0.584 RESID 90 (Q): CB 31.523 31.523 32.805 -1.282 RESID 90 (Q): H 8.521 8.521 8.156 0.365 RESID 91 (P): HA 4.140 4.140 4.655 -0.515 RESID 91 (P): CA 63.355 63.355 62.037 1.318 RESID 91 (P): CB 30.623 30.623 30.732 -0.109 RESID 92 (P): C 175.790 175.790 176.425 -0.635 RESID 92 (P): CA 62.085 62.085 63.094 -1.009 RESID 93 (N): N 129.941 129.941 117.456 12.485 RESID 93 (N): HA 4.086 4.086 4.585 -0.499 RESID 93 (N): CA 52.760 52.760 53.396 -0.636 RESID 93 (N): H 7.895 7.895 8.783 -0.888 RESID 94 (E): N 116.822 116.822 120.816 -3.994 RESID 94 (E): HA 4.768 4.768 4.239 0.529 RESID 94 (E): C 176.472 176.472 176.465 0.007 RESID 94 (E): CA 56.442 56.442 54.600 1.842 RESID 94 (E): H 8.154 8.154 8.259 -0.105 RESID 95 (W): N 117.276 117.276 123.284 -6.008 RESID 95 (W): HA 4.710 4.710 4.474 0.236 RESID 95 (W): C 178.553 178.553 176.605 1.948 RESID 95 (W): CA 57.790 57.790 59.632 -1.842 RESID 95 (W): CB 29.392 29.392 28.591 0.801 RESID 95 (W): H 7.443 7.443 7.526 -0.083 RESID 96 (H): N 119.616 119.616 115.856 3.760 RESID 96 (H): HA 4.963 4.963 4.636 0.327 RESID 96 (H): C 175.287 175.287 175.680 -0.393 RESID 96 (H): CA 53.688 53.688 56.550 -2.862 RESID 96 (H): CB 31.404 31.404 29.143 2.261 RESID 96 (H): H 8.578 8.578 8.107 0.471 RESID 97 (K): N 124.949 124.949 121.820 3.129 RESID 97 (K): HA 4.530 4.530 4.163 0.367 RESID 97 (K): C 175.296 175.296 176.072 -0.776 RESID 97 (K): CA 54.256 54.256 55.936 -1.680 RESID 97 (K): CB 33.260 33.260 32.562 0.698 RESID 97 (K): H 8.663 8.663 7.331 1.332 RESID 98 (E): N 122.717 122.717 122.661 0.056 RESID 98 (E): HA 4.773 4.773 4.490 0.283 RESID 98 (E): C 176.262 176.262 176.085 0.177 RESID 98 (E): CA 55.303 55.303 55.803 -0.500 RESID 98 (E): CB 29.037 29.037 31.356 -2.319 RESID 98 (E): H 8.612 8.612 8.473 0.139 RESID 99 (S): N 120.989 120.989 116.640 4.349 RESID 99 (S): HA 4.826 4.826 4.686 0.140 RESID 99 (S): CA 56.283 56.283 57.647 -1.364 RESID 99 (S): CB 66.005 66.005 65.213 0.791 RESID 99 (S): H 8.238 8.238 8.401 -0.163 RESID 100 (Q): N 123.467 123.467 121.794 1.673 RESID 100 (Q): HA 4.781 4.781 4.596 0.185 RESID 100 (Q): C 175.603 175.603 174.763 0.840 RESID 100 (Q): CA 54.576 54.576 56.242 -1.666 RESID 100 (Q): H 8.239 8.239 8.866 -0.627 RESID 101 (K): N 119.556 119.556 120.049 -0.493 RESID 101 (K): HA 4.780 4.780 4.637 0.143 RESID 101 (K): C 176.011 176.011 175.046 0.965 RESID 101 (K): CA 56.113 56.113 55.761 0.352 RESID 101 (K): CB 33.508 33.508 33.753 -0.245 RESID 101 (K): H 7.339 7.339 7.736 -0.397 RESID 102 (E): N 120.280 120.280 120.396 -0.116 RESID 102 (E): HA 4.044 4.044 4.726 -0.682 RESID 102 (E): C 176.058 176.058 175.517 0.541 RESID 102 (E): CA 55.167 55.167 55.367 -0.200 RESID 102 (E): CB 28.974 28.974 31.901 -2.926 RESID 102 (E): H 8.506 8.506 8.360 0.146 RESID 103 (I): N 124.001 124.001 119.798 4.203 RESID 103 (I): HA 3.927 3.927 4.326 -0.399 RESID 103 (I): C 174.491 174.491 175.270 -0.779 RESID 103 (I): CA 58.695 58.695 61.470 -2.775 RESID 103 (I): CB 37.060 37.060 35.978 1.082 RESID 103 (I): H 8.547 8.547 8.396 0.151 RESID 105 (P): HA 4.368 4.368 4.212 0.156 RESID 105 (P): C 176.720 176.720 175.852 0.868 RESID 105 (P): CA 61.702 61.702 62.300 -0.598 RESID 105 (P): CB 30.859 30.859 32.174 -1.315 RESID 106 (A): N 125.340 125.340 127.442 -2.102 RESID 106 (A): HA 4.047 4.047 4.481 -0.434 RESID 106 (A): C 177.824 177.824 176.099 1.725 RESID 106 (A): CA 51.771 51.771 51.353 0.418 RESID 106 (A): CB 17.804 17.804 20.424 -2.620 RESID 106 (A): H 8.529 8.529 7.894 0.635 RESID 107 (M): N 119.863 119.863 119.489 0.374 RESID 107 (M): HA 4.975 4.975 4.920 0.055 RESID 107 (M): C 175.822 175.822 176.898 -1.076 RESID 107 (M): CA 52.194 52.194 53.283 -1.089 RESID 107 (M): CB 35.703 35.703 35.135 0.568 RESID 107 (M): H 8.513 8.513 8.250 0.263 RESID 108 (K): N 123.688 123.688 122.996 0.692 RESID 108 (K): HA 4.658 4.658 4.463 0.195 RESID 108 (K): C 174.241 174.241 175.572 -1.331 RESID 108 (K): CA 54.057 54.057 55.045 -0.988 RESID 108 (K): CB 30.358 30.358 31.571 -1.213 RESID 108 (K): H 8.741 8.741 8.597 0.144 N HA C CA CB H RESID 3 (F): 3.528 -0.271 -0.674 -1.105 -0.926 0.885 RESID 4 (L): 8.112 0.950 1.495 -0.340 -0.208 -0.185 RESID 5 (V): 0.822 -0.584 -1.179 0.095 0.002 0.176 RESID 6 (Q): 0.275 0.069 0.057 -0.526 -1.141 0.653 RESID 7 (V): 2.962 -0.191 -1.621 -1.123 -1.358 1.432 RESID 8 (A): 1.292 0.772 -0.345 -2.586 -0.849 0.149 RESID 9 (A): -4.907 -1.538 0.554 -0.852 -1.955 -0.220 RESID 10 (D): 2.181 -0.358 ----- 0.721 -0.353 0.025 RESID 11 (I): 4.170 -1.245 ----- 6.815 -0.721 0.687 RESID 12 (F): ----- ----- ----- -1.633 2.259 ----- RESID 13 (N): 7.401 ----- -0.813 -1.391 -1.128 0.971 RESID 14 (N): 0.889 0.256 -0.271 -1.701 -1.441 0.778 RESID 15 (K): 0.194 -0.278 0.042 -1.090 -2.445 -0.534 RESID 16 (V): 2.331 -0.343 -1.350 -0.820 -0.381 0.513 RESID 17 (N): -3.650 0.394 1.455 -2.389 -1.340 -0.824 RESID 18 (F): 3.557 1.289 0.616 -4.844 -2.507 1.019 RESID 19 (E): -2.873 0.121 -0.471 -1.946 -0.582 -0.193 RESID 20 (L): -2.097 -0.299 -0.055 -1.776 -3.356 0.634 RESID 21 (S): -5.294 0.536 0.073 -2.093 -1.440 -0.583 RESID 22 (F): 1.094 -0.052 -1.585 0.234 1.646 0.028 RESID 26 (P): ----- ----- -0.738 -1.228 -0.771 ----- RESID 27 (S): -7.545 -0.100 0.923 -1.175 -2.009 0.007 RESID 28 (I): -2.291 -0.716 ----- 0.841 -2.734 0.453 RESID 29 (S): -9.044 0.221 0.409 -5.113 0.624 -1.124 RESID 30 (E): 4.204 -0.035 1.090 -0.769 -0.676 0.212 RESID 31 (L): 2.335 -0.279 -0.666 -1.124 -0.589 0.654 RESID 32 (T): 2.614 -0.460 -1.092 1.245 -0.578 0.773 RESID 33 (R): -0.301 0.152 0.716 -0.097 0.421 0.512 RESID 34 (S): -1.041 0.137 ----- -0.380 -0.587 0.475 RESID 35 (A): 0.477 -0.356 -1.051 -0.685 -2.365 0.662 RESID 36 (E): -0.638 0.893 1.575 0.862 ----- 1.356 RESID 37 (T): 3.237 0.236 -0.432 0.221 -0.444 0.868 RESID 38 (A): -0.876 0.338 0.878 -0.860 -1.692 0.325 RESID 39 (F): -1.016 0.190 1.232 1.476 0.907 1.114 RESID 40 (S): 2.576 0.423 0.269 1.465 -0.485 0.783 RESID 41 (N): 4.762 0.132 0.305 -1.465 -2.154 0.396 RESID 42 (E): 4.802 0.378 ----- -0.894 -1.055 0.423 RESID 43 (I): -0.904 0.398 -0.940 2.878 0.460 0.787 RESID 44 (S): -2.814 0.014 0.872 -0.217 -2.015 -0.674 RESID 45 (L): 0.600 0.107 2.654 -0.230 -0.926 0.263 RESID 46 (R): 3.225 0.081 2.667 -2.190 -0.021 0.390 RESID 47 (R): 0.771 -0.769 -1.394 -0.006 -1.276 0.011 RESID 48 (P): ----- ----- 0.149 -3.658 -0.372 ----- RESID 49 (D): 2.229 -0.312 0.086 1.081 -0.719 0.200 RESID 50 (N): -2.916 0.175 0.856 -3.139 -1.621 -0.407 RESID 51 (V): 10.867 -0.445 -0.938 -0.615 -0.672 -0.129 RESID 52 (P): ----- -0.987 0.466 -3.114 -2.809 ----- RESID 53 (S): 0.185 0.134 1.091 0.746 -1.946 0.091 RESID 54 (H): -0.031 0.213 -1.000 -1.172 -3.562 -0.718 RESID 55 (K): -4.751 0.056 -1.810 -2.260 0.451 0.506 RESID 56 (F): 4.022 -0.278 -0.627 -0.078 -3.965 1.534 RESID 57 (H): 7.836 -0.171 -1.788 -0.867 -1.183 -0.252 RESID 58 (S): -1.695 0.057 1.631 -1.654 -0.757 0.684 RESID 59 (S): -1.631 -0.118 -0.054 -1.699 -1.016 0.371 RESID 60 (K): -2.246 -0.138 -0.918 -0.538 -1.757 -0.064 RESID 61 (I): -2.412 0.389 0.358 -0.041 -0.542 0.125 RESID 62 (K): 1.428 0.521 -0.622 -0.712 0.466 0.841 RESID 63 (M): -0.931 0.472 0.107 -1.217 1.502 0.937 RESID 64 (Y): 1.241 -0.712 0.241 0.684 -5.267 -0.403 RESID 65 (D): 4.582 -0.322 0.806 -0.673 -2.748 0.945 RESID 66 (E): 3.055 -0.229 0.774 -1.670 -1.097 -0.047 RESID 67 (E): 1.255 0.000 1.066 -0.958 -0.905 -0.073 RESID 68 (L): 2.956 -0.482 -0.336 -1.135 -0.445 0.407 RESID 69 (N): 0.513 -0.287 ----- -1.433 -2.021 0.341 RESID 70 (K): -3.452 -0.038 ----- -0.977 -0.440 -0.182 RESID 71 (W): -0.981 0.254 0.013 -2.773 -1.179 0.174 RESID 72 (V): -3.981 0.188 1.012 -1.396 -1.636 0.551 RESID 73 (D): 0.310 -0.082 ----- 0.844 -2.022 0.490 RESID 74 (L): 4.030 -0.027 -2.152 -1.737 -2.217 0.171 RESID 75 (I): 2.119 -0.013 0.487 0.159 0.812 0.974 RESID 76 (R): -0.171 0.140 -0.143 -1.511 1.934 0.270 RESID 77 (E): 1.071 -0.252 1.597 -0.167 -1.756 0.046 RESID 78 (D): -2.543 -0.057 -0.372 -0.463 -2.619 0.288 RESID 79 (Q): -1.313 -0.006 1.103 -1.311 4.378 -0.757 RESID 80 (L): 1.978 -0.450 0.038 1.208 1.095 -0.032 RESID 81 (T): -8.047 0.832 -0.329 -6.449 2.140 -0.188 RESID 82 (D): -4.160 -0.162 1.076 -0.350 0.066 -0.113 RESID 83 (Y): 12.517 -0.635 0.006 -0.384 0.421 1.737 RESID 84 (C): -2.911 0.502 -3.063 -3.506 -0.200 -0.018 RESID 85 (Q): -4.089 0.288 ----- -1.063 -1.670 1.052 RESID 86 (L): -2.339 1.259 ----- -2.399 -0.857 1.090 RESID 87 (Y): -0.198 0.199 0.239 0.134 -1.138 1.139 RESID 88 (V): 2.670 0.429 -0.663 0.285 -1.759 0.059 RESID 89 (F): -0.946 -0.191 0.884 -0.035 -0.283 -0.098 RESID 90 (Q): -4.633 0.377 ----- 0.584 -1.282 0.365 RESID 91 (P): ----- -0.515 ----- 1.318 -0.109 ----- RESID 92 (P): ----- ----- -0.635 -1.009 ----- ----- RESID 93 (N): 12.485 -0.499 ----- -0.636 ----- -0.888 RESID 94 (E): -3.994 0.529 0.007 1.842 ----- -0.105 RESID 95 (W): -6.008 0.236 1.948 -1.842 0.801 -0.083 RESID 96 (H): 3.760 0.327 -0.393 -2.862 2.261 0.471 RESID 97 (K): 3.129 0.367 -0.776 -1.680 0.698 1.332 RESID 98 (E): 0.056 0.283 0.177 -0.500 -2.319 0.139 RESID 99 (S): 4.349 0.140 ----- -1.364 0.791 -0.163 RESID 100 (Q): 1.673 0.185 0.840 -1.666 ----- -0.627 RESID 101 (K): -0.493 0.143 0.965 0.352 -0.245 -0.397 RESID 102 (E): -0.116 -0.682 0.541 -0.200 -2.926 0.146 RESID 103 (I): 4.203 -0.399 -0.779 -2.775 1.082 0.151 RESID 105 (P): ----- 0.156 0.868 -0.598 -1.315 ----- RESID 106 (A): -2.102 -0.434 1.725 0.418 -2.620 0.635 RESID 107 (M): 0.374 0.055 -1.076 -1.089 0.568 0.263 RESID 108 (K): 0.692 0.195 -1.331 -0.988 -1.213 0.144 DATA CS_STAT_INFO N RMS: 3.896 ppm Count: 96 Average Difference: -0.519 +/- 3.881 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 98 Average Difference: -0.003 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 88 Average Difference: -0.046 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.814 ppm Count: 103 Average Difference: 0.819 +/- 1.627 ppm DATA CS_STAT_INFO CB RMS: 1.677 ppm Count: 98 Average Difference: 0.829 +/- 1.466 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 96 Average Difference: -0.279 +/- 0.569 ppm