For BMRB entry 18003: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 176.750 -1.574 RESID 3 (H): CA 55.900 55.900 55.731 0.169 RESID 3 (H): CB 30.029 30.029 30.519 -0.490 RESID 4 (G): N 110.613 110.613 108.522 2.091 RESID 4 (G): C 174.068 174.068 173.367 0.701 RESID 4 (G): CA 45.141 45.141 45.127 0.014 RESID 4 (G): H 8.500 8.500 8.612 -0.112 RESID 5 (V): N 119.318 119.318 115.899 3.419 RESID 5 (V): HA 4.128 4.128 4.955 -0.827 RESID 5 (V): C 176.361 176.361 175.862 0.499 RESID 5 (V): CA 61.987 61.987 61.365 0.622 RESID 5 (V): CB 32.635 32.635 34.655 -2.020 RESID 5 (V): H 8.094 8.094 8.681 -0.587 RESID 6 (E): N 124.369 124.369 121.173 3.196 RESID 6 (E): HA 4.288 4.288 4.431 -0.143 RESID 6 (E): C 177.012 177.012 176.832 0.180 RESID 6 (E): CA 56.699 56.699 55.831 0.868 RESID 6 (E): CB 30.029 30.029 30.603 -0.574 RESID 6 (E): H 8.545 8.545 8.947 -0.402 RESID 7 (G): N 109.747 109.747 109.969 -0.222 RESID 7 (G): C 174.117 174.117 173.772 0.345 RESID 7 (G): CA 45.568 45.568 44.871 0.697 RESID 7 (G): H 8.352 8.352 7.901 0.451 RESID 8 (R): N 120.059 120.059 123.326 -3.267 RESID 8 (R): HA 4.342 4.342 4.363 -0.021 RESID 8 (R): C 176.016 176.016 175.225 0.791 RESID 8 (R): CA 55.833 55.833 56.324 -0.491 RESID 8 (R): CB 30.444 30.444 30.753 -0.308 RESID 8 (R): H 8.084 8.084 8.502 -0.418 RESID 9 (N): N 119.379 119.379 117.325 2.054 RESID 9 (N): HA 4.332 4.332 4.793 -0.461 RESID 9 (N): C 174.667 174.667 174.673 -0.006 RESID 9 (N): CA 53.441 53.441 52.854 0.587 RESID 9 (N): CB 38.480 38.480 38.996 -0.516 RESID 9 (N): H 8.411 8.411 8.511 -0.100 RESID 10 (R): N 121.700 121.700 119.117 2.583 RESID 10 (R): HA 4.649 4.649 4.244 0.405 RESID 10 (R): CA 53.147 53.147 56.096 -2.950 RESID 10 (R): CB 30.197 30.197 28.599 1.598 RESID 10 (R): H 8.138 8.138 8.548 -0.410 RESID 11 (P): HA 4.443 4.443 4.497 -0.054 RESID 11 (P): C 176.815 176.815 176.909 -0.094 RESID 11 (P): CA 63.177 63.177 63.412 -0.235 RESID 11 (P): CB 31.820 31.820 32.328 -0.507 RESID 12 (S): N 116.291 116.291 118.285 -1.994 RESID 12 (S): HA 4.418 4.418 4.377 0.041 RESID 12 (S): C 173.702 173.702 173.068 0.634 RESID 12 (S): CA 58.031 58.031 58.089 -0.058 RESID 12 (S): CB 64.032 64.032 64.013 0.019 RESID 12 (S): H 8.325 8.325 7.816 0.509 RESID 13 (A): N 126.862 126.862 124.389 2.473 RESID 13 (A): HA 4.388 4.388 4.226 0.162 RESID 13 (A): CA 50.458 50.458 51.969 -1.511 RESID 13 (A): CB 18.257 18.257 17.504 0.753 RESID 13 (A): H 8.166 8.166 8.268 -0.102 RESID 14 (P): C 176.368 176.368 176.813 -0.445 RESID 14 (P): CA 62.937 62.937 62.314 0.623 RESID 14 (P): CB 32.022 32.022 32.453 -0.431 RESID 15 (L): N 120.969 120.969 121.340 -0.371 RESID 15 (L): HA 4.258 4.258 4.358 -0.100 RESID 15 (L): C 176.124 176.124 177.862 -1.738 RESID 15 (L): CA 54.527 54.527 54.914 -0.388 RESID 15 (L): CB 43.418 43.418 42.132 1.286 RESID 15 (L): H 7.875 7.875 8.026 -0.151 RESID 16 (D): N 121.780 121.780 120.721 1.059 RESID 16 (D): HA 4.593 4.593 4.597 -0.004 RESID 16 (D): C 176.208 176.208 178.204 -1.996 RESID 16 (D): CA 52.468 52.468 56.667 -4.199 RESID 16 (D): CB 41.629 41.629 40.703 0.927 RESID 16 (D): H 7.850 7.850 8.712 -0.862 RESID 17 (S): N 114.435 114.435 115.839 -1.404 RESID 17 (S): HA 4.120 4.120 4.186 -0.066 RESID 17 (S): C 177.207 177.207 176.676 0.531 RESID 17 (S): CA 62.322 62.322 61.159 1.163 RESID 17 (S): H 8.658 8.658 8.259 0.399 RESID 18 (Q): N 122.403 122.403 121.543 0.860 RESID 18 (Q): HA 4.197 4.197 4.127 0.070 RESID 18 (Q): C 178.715 178.715 177.358 1.357 RESID 18 (Q): CA 58.113 58.113 58.522 -0.409 RESID 18 (Q): CB 28.040 28.040 28.140 -0.100 RESID 18 (Q): H 8.140 8.140 8.515 -0.375 RESID 19 (A): N 124.743 124.743 122.175 2.568 RESID 19 (A): HA 4.176 4.176 3.968 0.208 RESID 19 (A): C 180.616 180.616 179.517 1.099 RESID 19 (A): CA 54.605 54.605 54.897 -0.292 RESID 19 (A): CB 19.028 19.028 17.880 1.148 RESID 19 (A): H 8.455 8.455 7.805 0.650 RESID 20 (A): N 119.089 119.089 120.659 -1.570 RESID 20 (A): HA 4.179 4.179 3.983 0.196 RESID 20 (A): C 179.239 179.239 179.386 -0.147 RESID 20 (A): CA 55.271 55.271 54.955 0.317 RESID 20 (A): CB 18.192 18.192 18.280 -0.088 RESID 20 (A): H 8.993 8.993 7.976 1.017 RESID 21 (A): N 119.226 119.226 120.977 -1.751 RESID 21 (A): HA 4.060 4.060 3.920 0.141 RESID 21 (A): C 180.230 180.230 179.982 0.248 RESID 21 (A): CA 55.143 55.143 55.158 -0.015 RESID 21 (A): CB 18.028 18.028 18.022 0.006 RESID 21 (A): H 7.724 7.724 7.915 -0.191 RESID 22 (Q): N 119.310 119.310 117.673 1.637 RESID 22 (Q): HA 4.129 4.129 3.995 0.134 RESID 22 (Q): C 179.319 179.319 178.905 0.414 RESID 22 (Q): CA 58.762 58.762 58.785 -0.023 RESID 22 (Q): CB 28.029 28.029 28.272 -0.243 RESID 22 (Q): H 7.638 7.638 8.435 -0.797 RESID 23 (V): N 121.565 121.565 120.149 1.416 RESID 23 (V): HA 3.966 3.966 3.709 0.257 RESID 23 (V): C 178.026 178.026 177.954 0.072 RESID 23 (V): CA 66.142 66.142 65.783 0.359 RESID 23 (V): CB 30.966 30.966 30.877 0.089 RESID 23 (V): H 8.442 8.442 8.340 0.102 RESID 24 (A): N 121.400 121.400 122.599 -1.199 RESID 24 (A): HA 4.096 4.096 3.878 0.218 RESID 24 (A): C 178.758 178.758 179.743 -0.985 RESID 24 (A): CA 55.915 55.915 55.599 0.316 RESID 24 (A): CB 16.650 16.650 17.930 -1.280 RESID 24 (A): H 8.495 8.495 8.488 0.007 RESID 25 (S): N 112.138 112.138 113.300 -1.162 RESID 25 (S): HA 4.093 4.093 4.122 -0.029 RESID 25 (S): C 177.271 177.271 176.727 0.544 RESID 25 (S): CA 62.166 62.166 61.712 0.454 RESID 25 (S): CB 63.032 63.032 63.086 -0.054 RESID 25 (S): H 7.936 7.936 8.159 -0.223 RESID 26 (T): N 119.701 119.701 119.798 -0.097 RESID 26 (T): HA 4.380 4.380 3.988 0.392 RESID 26 (T): C 175.456 175.456 176.512 -1.056 RESID 26 (T): CA 67.129 67.129 67.219 -0.090 RESID 26 (T): CB 68.800 68.800 68.640 0.160 RESID 26 (T): H 7.775 7.775 7.705 0.070 RESID 27 (L): N 119.270 119.270 120.376 -1.106 RESID 27 (L): HA 3.563 3.563 4.056 -0.493 RESID 27 (L): C 178.390 178.390 179.012 -0.622 RESID 27 (L): CA 57.669 57.669 57.231 0.438 RESID 27 (L): CB 42.030 42.030 41.334 0.696 RESID 27 (L): H 8.006 8.006 8.573 -0.567 RESID 28 (Q): N 115.843 115.843 119.757 -3.914 RESID 28 (Q): HA 3.804 3.804 4.062 -0.258 RESID 28 (Q): C 178.657 178.657 178.128 0.529 RESID 28 (Q): CA 58.712 58.712 58.794 -0.082 RESID 28 (Q): CB 28.029 28.029 28.937 -0.908 RESID 28 (Q): H 8.485 8.485 8.129 0.356 RESID 29 (A): N 118.779 118.779 122.812 -4.033 RESID 29 (A): HA 4.008 4.008 4.044 -0.036 RESID 29 (A): C 178.259 178.259 179.827 -1.568 RESID 29 (A): CA 53.962 53.962 54.846 -0.884 RESID 29 (A): CB 18.738 18.738 18.424 0.314 RESID 29 (A): H 7.432 7.432 8.172 -0.740 RESID 30 (L): N 113.442 113.442 117.579 -4.137 RESID 30 (L): HA 3.996 3.996 3.858 0.138 RESID 30 (L): C 175.924 175.924 177.130 -1.206 RESID 30 (L): CA 55.564 55.564 56.900 -1.336 RESID 30 (L): CB 42.266 42.266 41.497 0.769 RESID 30 (L): H 7.311 7.311 7.851 -0.540 RESID 31 (A): N 119.563 119.563 118.281 1.282 RESID 31 (A): HA 4.172 4.172 4.186 -0.014 RESID 31 (A): C 176.316 176.316 176.659 -0.343 RESID 31 (A): CA 51.656 51.656 53.050 -1.394 RESID 31 (A): CB 18.077 18.077 19.220 -1.143 RESID 31 (A): H 7.223 7.223 7.126 0.097 RESID 32 (T): N 114.613 114.613 108.712 5.901 RESID 32 (T): HA 4.950 4.950 4.105 0.845 RESID 32 (T): CA 58.129 58.129 62.095 -3.966 RESID 32 (T): CB 69.098 69.098 67.311 1.787 RESID 32 (T): H 8.399 8.399 8.245 0.154 RESID 33 (P): HA 4.438 4.438 4.148 0.290 RESID 33 (P): C 178.207 178.207 179.094 -0.887 RESID 33 (P): CA 66.905 66.905 65.857 1.048 RESID 33 (P): CB 31.264 31.264 31.566 -0.302 RESID 34 (S): N 110.767 110.767 112.416 -1.649 RESID 34 (S): HA 4.026 4.026 4.161 -0.135 RESID 34 (S): C 176.742 176.742 176.449 0.293 RESID 34 (S): CA 61.782 61.782 61.532 0.250 RESID 34 (S): CB 62.432 62.432 62.789 -0.357 RESID 34 (S): H 8.407 8.407 8.281 0.126 RESID 35 (R): N 120.135 120.135 120.830 -0.695 RESID 35 (R): HA 4.054 4.054 4.080 -0.026 RESID 35 (R): C 178.283 178.283 178.635 -0.352 RESID 35 (R): CA 60.532 60.532 59.110 1.422 RESID 35 (R): CB 28.953 28.953 29.805 -0.852 RESID 35 (R): H 7.341 7.341 8.230 -0.889 RESID 36 (L): N 118.454 118.454 120.241 -1.787 RESID 36 (L): HA 4.054 4.054 3.941 0.113 RESID 36 (L): C 180.643 180.643 178.960 1.683 RESID 36 (L): CA 57.809 57.809 58.294 -0.485 RESID 36 (L): CB 41.778 41.778 42.004 -0.226 RESID 36 (L): H 8.226 8.226 8.405 -0.179 RESID 37 (M): N 121.073 121.073 119.865 1.208 RESID 37 (M): HA 3.928 3.928 3.962 -0.034 RESID 37 (M): C 177.671 177.671 178.337 -0.666 RESID 37 (M): CA 60.613 60.613 59.282 1.331 RESID 37 (M): CB 33.128 33.128 32.644 0.484 RESID 37 (M): H 8.447 8.447 8.102 0.345 RESID 38 (I): N 118.239 118.239 119.263 -1.024 RESID 38 (I): HA 3.440 3.440 3.774 -0.334 RESID 38 (I): C 177.092 177.092 178.191 -1.099 RESID 38 (I): CA 65.675 65.675 63.614 2.061 RESID 38 (I): CB 38.255 38.255 36.461 1.794 RESID 38 (I): H 7.763 7.763 8.005 -0.242 RESID 39 (L): N 116.073 116.073 121.592 -5.519 RESID 39 (L): HA 3.826 3.826 3.882 -0.056 RESID 39 (L): C 178.941 178.941 178.796 0.145 RESID 39 (L): CA 58.031 58.031 58.753 -0.722 RESID 39 (L): CB 41.780 41.780 41.824 -0.044 RESID 39 (L): H 8.538 8.538 8.588 -0.050 RESID 40 (T): N 106.678 106.678 115.231 -8.553 RESID 40 (T): HA 3.932 3.932 3.870 0.062 RESID 40 (T): C 177.747 177.747 176.428 1.319 RESID 40 (T): CA 65.536 65.536 67.041 -1.505 RESID 40 (T): CB 68.360 68.360 68.555 -0.195 RESID 40 (T): H 8.086 8.086 8.630 -0.544 RESID 41 (Q): N 122.344 122.344 121.362 0.982 RESID 41 (Q): HA 4.006 4.006 4.059 -0.053 RESID 41 (Q): C 178.348 178.348 178.311 0.037 RESID 41 (Q): CA 57.925 57.925 58.707 -0.782 RESID 41 (Q): CB 27.520 27.520 28.314 -0.794 RESID 41 (Q): H 7.593 7.593 7.694 -0.101 RESID 42 (L): N 116.302 116.302 120.290 -3.988 RESID 42 (L): C 178.418 178.418 179.533 -1.115 RESID 42 (L): CA 55.531 55.531 57.115 -1.584 RESID 42 (L): CB 41.349 41.349 41.120 0.229 RESID 42 (L): H 7.570 7.570 7.972 -0.402 RESID 43 (R): N 119.954 119.954 119.877 0.077 RESID 43 (R): HA 3.915 3.915 3.951 -0.036 RESID 43 (R): C 177.205 177.205 178.886 -1.681 RESID 43 (R): CA 58.704 58.704 58.778 -0.074 RESID 43 (R): CB 29.443 29.443 29.491 -0.048 RESID 43 (R): H 7.612 7.612 8.683 -1.071 RESID 44 (N): N 114.682 114.682 116.211 -1.529 RESID 44 (N): HA 4.760 4.760 4.585 0.175 RESID 44 (N): C 174.507 174.507 175.693 -1.186 RESID 44 (N): CA 53.953 53.953 54.821 -0.868 RESID 44 (N): CB 39.030 39.030 39.264 -0.234 RESID 44 (N): H 7.567 7.567 7.697 -0.130 RESID 45 (G): N 109.113 109.113 106.231 2.882 RESID 45 (G): CA 44.268 44.268 44.663 -0.394 RESID 45 (G): H 7.361 7.361 7.805 -0.444 RESID 46 (P): C 178.412 178.412 176.335 2.077 RESID 46 (P): CA 62.580 62.580 63.215 -0.635 RESID 46 (P): CB 33.129 33.129 32.048 1.081 RESID 47 (L): N 120.363 120.363 117.428 2.935 RESID 47 (L): HA 5.031 5.031 4.829 0.202 RESID 47 (L): CA 52.550 52.550 52.851 -0.301 RESID 47 (L): CB 48.210 48.210 42.998 5.212 RESID 47 (L): H 8.252 8.252 8.246 0.006 RESID 48 (P): C 177.313 177.313 178.498 -1.185 RESID 48 (P): CA 61.835 61.835 61.872 -0.037 RESID 48 (P): CB 32.383 32.383 32.724 -0.341 RESID 49 (V): N 119.384 119.384 117.412 1.972 RESID 49 (V): HA 3.607 3.607 3.774 -0.167 RESID 49 (V): C 176.710 176.710 177.549 -0.839 RESID 49 (V): CA 66.188 66.188 65.920 0.268 RESID 49 (V): CB 31.581 31.581 31.209 0.372 RESID 49 (V): H 9.074 9.074 8.809 0.265 RESID 50 (T): N 111.293 111.293 114.882 -3.589 RESID 50 (T): HA 4.181 4.181 3.964 0.217 RESID 50 (T): C 176.717 176.717 175.994 0.723 RESID 50 (T): CA 65.063 65.063 66.835 -1.772 RESID 50 (T): CB 68.032 68.032 68.227 -0.195 RESID 50 (T): H 7.848 7.848 8.268 -0.420 RESID 51 (D): N 120.138 120.138 121.771 -1.633 RESID 51 (D): HA 4.205 4.205 4.498 -0.293 RESID 51 (D): C 174.723 174.723 178.601 -3.878 RESID 51 (D): CA 56.781 56.781 57.189 -0.408 RESID 51 (D): CB 41.111 41.111 40.244 0.867 RESID 51 (D): H 7.108 7.108 8.265 -1.157 RESID 52 (L): N 121.089 121.089 120.736 0.353 RESID 52 (L): HA 3.985 3.985 4.013 -0.028 RESID 52 (L): C 177.089 177.089 178.564 -1.475 RESID 52 (L): CA 58.161 58.161 57.598 0.563 RESID 52 (L): CB 41.780 41.780 41.876 -0.096 RESID 52 (L): H 7.943 7.943 8.023 -0.080 RESID 53 (A): N 119.237 119.237 121.578 -2.341 RESID 53 (A): HA 3.872 3.872 3.960 -0.088 RESID 53 (A): C 179.466 179.466 179.510 -0.044 RESID 53 (A): CA 55.663 55.663 55.188 0.475 RESID 53 (A): CB 17.619 17.619 18.128 -0.509 RESID 53 (A): H 8.480 8.480 8.572 -0.092 RESID 54 (E): N 115.655 115.655 119.028 -3.373 RESID 54 (E): HA 4.054 4.054 3.961 0.093 RESID 54 (E): C 179.073 179.073 178.746 0.327 RESID 54 (E): CA 58.827 58.827 58.993 -0.166 RESID 54 (E): CB 29.400 29.400 29.518 -0.118 RESID 54 (E): H 7.705 7.705 7.927 -0.222 RESID 55 (A): N 120.276 120.276 120.998 -0.722 RESID 55 (A): HA 4.137 4.137 4.153 -0.016 RESID 55 (A): C 179.771 179.771 178.556 1.215 RESID 55 (A): CA 54.661 54.661 54.462 0.199 RESID 55 (A): CB 18.235 18.235 19.085 -0.851 RESID 55 (A): H 7.928 7.928 7.825 0.103 RESID 56 (I): N 107.195 107.195 117.179 -9.984 RESID 56 (I): C 176.053 176.053 177.077 -1.024 RESID 56 (I): CA 60.551 60.551 62.717 -2.166 RESID 56 (I): CB 38.497 38.497 39.195 -0.698 RESID 56 (I): H 7.507 7.507 7.451 0.056 RESID 57 (G): N 111.108 111.108 107.420 3.688 RESID 57 (G): C 174.421 174.421 173.846 0.575 RESID 57 (G): CA 46.960 46.960 44.958 2.002 RESID 57 (G): H 7.757 7.757 8.363 -0.606 RESID 58 (M): N 118.089 118.089 119.072 -0.983 RESID 58 (M): HA 3.933 3.933 4.026 -0.093 RESID 58 (M): C 174.157 174.157 174.742 -0.585 RESID 58 (M): CA 54.091 54.091 57.112 -3.022 RESID 58 (M): CB 38.062 38.062 32.288 5.774 RESID 58 (M): H 7.659 7.659 7.886 -0.227 RESID 59 (E): N 121.656 121.656 120.080 1.576 RESID 59 (E): HA 4.340 4.340 4.549 -0.209 RESID 59 (E): C 178.355 178.355 176.214 2.141 RESID 59 (E): CA 56.643 56.643 56.276 0.367 RESID 59 (E): CB 30.029 30.029 30.586 -0.557 RESID 59 (E): H 8.523 8.523 8.466 0.057 RESID 60 (Q): N 123.686 123.686 120.068 3.618 RESID 60 (Q): HA 4.214 4.214 4.044 0.170 RESID 60 (Q): C 177.961 177.961 177.559 0.402 RESID 60 (Q): CA 60.616 60.616 58.588 2.028 RESID 60 (Q): CB 29.015 29.015 28.253 0.762 RESID 60 (Q): H 9.009 9.009 8.658 0.351 RESID 61 (S): N 115.101 115.101 116.244 -1.143 RESID 61 (S): C 176.801 176.801 177.017 -0.216 RESID 61 (S): CA 61.213 61.213 60.742 0.471 RESID 61 (S): H 8.964 8.964 8.545 0.419 RESID 62 (A): N 126.069 126.069 124.862 1.207 RESID 62 (A): HA 4.351 4.351 4.263 0.088 RESID 62 (A): C 180.635 180.635 179.716 0.919 RESID 62 (A): CA 54.258 54.258 54.770 -0.512 RESID 62 (A): CB 18.623 18.623 18.427 0.196 RESID 62 (A): H 7.103 7.103 8.349 -1.246 RESID 63 (V): N 119.252 119.252 119.088 0.164 RESID 63 (V): C 177.842 177.842 177.728 0.114 RESID 63 (V): CA 66.798 66.798 66.179 0.619 RESID 63 (V): CB 31.264 31.264 31.216 0.048 RESID 63 (V): H 7.971 7.971 7.867 0.104 RESID 64 (S): N 115.494 115.494 116.149 -0.655 RESID 64 (S): HA 4.034 4.034 3.721 0.313 RESID 64 (S): C 176.835 176.835 176.787 0.048 RESID 64 (S): CA 62.400 62.400 61.731 0.669 RESID 64 (S): CB 62.752 62.752 62.445 0.307 RESID 64 (S): H 8.743 8.743 8.117 0.626 RESID 65 (H): N 120.010 120.010 121.668 -1.658 RESID 65 (H): HA 4.360 4.360 4.291 0.069 RESID 65 (H): C 177.731 177.731 177.760 -0.029 RESID 65 (H): CA 59.998 59.998 59.995 0.003 RESID 65 (H): CB 29.934 29.934 29.638 0.296 RESID 65 (H): H 7.804 7.804 7.901 -0.097 RESID 66 (Q): N 115.590 115.590 119.897 -4.307 RESID 66 (Q): HA 4.035 4.035 4.062 -0.027 RESID 66 (Q): C 179.055 179.055 178.449 0.606 RESID 66 (Q): CA 57.530 57.530 58.790 -1.260 RESID 66 (Q): H 7.751 7.751 8.242 -0.491 RESID 67 (L): N 118.746 118.746 119.113 -0.367 RESID 67 (L): HA 3.947 3.947 3.938 0.009 RESID 67 (L): C 178.334 178.334 178.980 -0.646 RESID 67 (L): CA 57.846 57.846 57.973 -0.127 RESID 67 (L): CB 41.103 41.103 40.580 0.523 RESID 67 (L): H 8.648 8.648 8.477 0.171 RESID 68 (R): N 119.610 119.610 119.536 0.074 RESID 68 (R): HA 3.943 3.943 3.992 -0.049 RESID 68 (R): C 178.807 178.807 178.795 0.012 RESID 68 (R): CA 59.377 59.377 58.971 0.406 RESID 68 (R): CB 29.475 29.475 29.567 -0.092 RESID 68 (R): H 7.607 7.607 7.813 -0.206 RESID 69 (V): N 119.719 119.719 120.258 -0.539 RESID 69 (V): HA 3.633 3.633 3.731 -0.098 RESID 69 (V): C 178.690 178.690 178.260 0.430 RESID 69 (V): CA 66.454 66.454 66.652 -0.198 RESID 69 (V): CB 31.779 31.779 31.358 0.421 RESID 69 (V): H 7.259 7.259 7.996 -0.737 RESID 70 (L): N 117.532 117.532 119.560 -2.028 RESID 70 (L): HA 3.948 3.948 4.026 -0.078 RESID 70 (L): C 179.144 179.144 179.273 -0.129 RESID 70 (L): CA 57.750 57.750 57.529 0.221 RESID 70 (L): CB 41.860 41.860 40.775 1.085 RESID 70 (L): H 8.375 8.375 8.038 0.337 RESID 71 (R): N 122.498 122.498 120.025 2.473 RESID 71 (R): HA 3.931 3.931 4.026 -0.095 RESID 71 (R): C 180.499 180.499 178.937 1.562 RESID 71 (R): CA 58.777 58.777 59.465 -0.688 RESID 71 (R): CB 30.155 30.155 30.069 0.086 RESID 71 (R): H 8.822 8.822 8.542 0.280 RESID 72 (N): N 121.816 121.816 117.950 3.866 RESID 72 (N): C 177.170 177.170 177.378 -0.208 RESID 72 (N): CA 55.777 55.777 55.593 0.184 RESID 72 (N): CB 37.734 37.734 38.212 -0.478 RESID 72 (N): H 8.144 8.144 7.818 0.326 RESID 73 (L): N 117.044 117.044 116.477 0.567 RESID 73 (L): HA 4.345 4.345 4.437 -0.092 RESID 73 (L): C 176.984 176.984 177.541 -0.557 RESID 73 (L): CA 55.125 55.125 55.121 0.004 RESID 73 (L): CB 43.269 43.269 41.964 1.305 RESID 73 (L): H 7.804 7.804 7.437 0.367 RESID 74 (G): N 106.621 106.621 106.840 -0.219 RESID 74 (G): C 173.266 173.266 175.427 -2.161 RESID 74 (G): CA 46.022 46.022 44.998 1.024 RESID 74 (G): H 7.851 7.851 7.731 0.120 RESID 75 (L): N 114.582 114.582 117.222 -2.640 RESID 75 (L): C 177.562 177.562 175.744 1.818 RESID 75 (L): CA 56.031 56.031 56.709 -0.678 RESID 75 (L): CB 44.444 44.444 40.879 3.566 RESID 75 (L): H 7.808 7.808 8.413 -0.605 RESID 76 (V): N 110.980 110.980 112.451 -1.471 RESID 76 (V): HA 4.527 4.527 4.721 -0.194 RESID 76 (V): C 173.922 173.922 174.555 -0.633 RESID 76 (V): CA 57.943 57.943 60.096 -2.154 RESID 76 (V): CB 36.029 36.029 35.576 0.453 RESID 76 (V): H 7.079 7.079 7.763 -0.684 RESID 77 (V): N 118.619 118.619 121.880 -3.261 RESID 77 (V): HA 5.302 5.302 4.500 0.802 RESID 77 (V): C 174.041 174.041 174.405 -0.364 RESID 77 (V): CA 59.999 59.999 61.120 -1.121 RESID 77 (V): H 9.024 9.024 9.263 -0.239 RESID 78 (G): N 109.451 109.451 110.535 -1.084 RESID 78 (G): C 172.225 172.225 172.521 -0.296 RESID 78 (G): CA 44.462 44.462 43.668 0.794 RESID 78 (G): H 8.265 8.265 8.431 -0.166 RESID 79 (D): N 122.826 122.826 123.480 -0.654 RESID 79 (D): HA 4.746 4.746 4.860 -0.114 RESID 79 (D): C 174.817 174.817 175.249 -0.432 RESID 79 (D): CA 53.111 53.111 52.476 0.635 RESID 79 (D): CB 43.655 43.655 42.654 1.001 RESID 79 (D): H 8.479 8.479 8.580 -0.101 RESID 80 (R): N 122.613 122.613 125.991 -3.378 RESID 80 (R): HA 4.412 4.412 4.050 0.362 RESID 80 (R): C 175.546 175.546 175.377 0.169 RESID 80 (R): CA 56.318 56.318 56.842 -0.523 RESID 80 (R): CB 30.376 30.376 30.791 -0.415 RESID 80 (R): H 8.580 8.580 8.720 -0.140 RESID 81 (A): N 129.263 129.263 130.634 -1.371 RESID 81 (A): HA 4.452 4.452 4.655 -0.203 RESID 81 (A): C 177.126 177.126 176.663 0.463 RESID 81 (A): CA 51.620 51.620 51.290 0.330 RESID 81 (A): CB 19.260 19.260 20.108 -0.848 RESID 81 (A): H 8.396 8.396 8.849 -0.453 RESID 82 (G): N 112.739 112.739 113.932 -1.193 RESID 82 (G): C 174.856 174.856 174.700 0.156 RESID 82 (G): CA 46.392 46.392 46.896 -0.504 RESID 82 (G): H 8.641 8.641 8.667 -0.026 RESID 83 (R): N 124.780 124.780 122.624 2.156 RESID 83 (R): HA 4.323 4.323 4.472 -0.149 RESID 83 (R): C 176.339 176.339 175.062 1.277 RESID 83 (R): CA 56.690 56.690 55.366 1.324 RESID 83 (R): CB 30.221 30.221 30.087 0.134 RESID 83 (R): H 8.728 8.728 8.260 0.468 RESID 84 (S): N 114.678 114.678 114.961 -0.283 RESID 84 (S): C 172.869 172.869 172.463 0.406 RESID 84 (S): CA 56.834 56.834 57.271 -0.437 RESID 84 (S): CB 65.191 65.191 65.842 -0.651 RESID 84 (S): H 7.821 7.821 7.916 -0.095 RESID 85 (I): N 122.996 122.996 126.064 -3.068 RESID 85 (I): C 175.521 175.521 173.891 1.630 RESID 85 (I): CA 60.235 60.235 59.547 0.688 RESID 85 (I): CB 38.136 38.136 40.059 -1.923 RESID 85 (I): H 8.232 8.232 8.634 -0.402 RESID 86 (V): N 121.845 121.845 129.119 -7.274 RESID 86 (V): HA 4.310 4.310 4.215 0.095 RESID 86 (V): C 174.818 174.818 174.334 0.484 RESID 86 (V): CA 59.738 59.738 61.261 -1.523 RESID 86 (V): CB 34.221 34.221 32.925 1.296 RESID 86 (V): H 8.495 8.495 8.321 0.174 RESID 87 (Y): N 125.020 125.020 127.708 -2.688 RESID 87 (Y): HA 4.319 4.319 4.966 -0.647 RESID 87 (Y): C 173.808 173.808 175.194 -1.386 RESID 87 (Y): CA 57.465 57.465 57.680 -0.215 RESID 87 (Y): CB 41.480 41.480 40.102 1.378 RESID 87 (Y): H 8.488 8.488 8.748 -0.260 RESID 88 (S): N 110.681 110.681 115.737 -5.056 RESID 88 (S): HA 5.414 5.414 4.780 0.634 RESID 88 (S): C 174.693 174.693 173.055 1.638 RESID 88 (S): CA 56.113 56.113 57.218 -1.105 RESID 88 (S): CB 66.309 66.309 65.927 0.382 RESID 88 (S): H 8.718 8.718 9.216 -0.498 RESID 89 (L): N 119.612 119.612 121.303 -1.691 RESID 89 (L): HA 4.927 4.927 4.300 0.627 RESID 89 (L): C 179.031 179.031 177.618 1.413 RESID 89 (L): CA 55.325 55.325 55.308 0.017 RESID 89 (L): CB 41.720 41.720 41.557 0.163 RESID 89 (L): H 9.034 9.034 8.512 0.522 RESID 90 (Y): N 120.540 120.540 124.422 -3.882 RESID 90 (Y): HA 4.622 4.622 4.147 0.475 RESID 90 (Y): CA 61.712 61.712 60.870 0.842 RESID 90 (Y): H 8.075 8.075 8.790 -0.715 RESID 93 (H): C 177.850 177.850 177.160 0.690 RESID 94 (V): N 120.211 120.211 118.338 1.873 RESID 94 (V): HA 3.501 3.501 3.268 0.233 RESID 94 (V): C 176.785 176.785 177.448 -0.663 RESID 94 (V): CA 66.666 66.666 65.585 1.081 RESID 94 (V): CB 31.637 31.637 31.493 0.144 RESID 94 (V): H 8.164 8.164 7.903 0.261 RESID 95 (A): N 119.221 119.221 121.527 -2.306 RESID 95 (A): HA 3.790 3.790 3.877 -0.087 RESID 95 (A): C 177.979 177.979 179.718 -1.739 RESID 95 (A): CA 55.479 55.479 55.246 0.233 RESID 95 (A): CB 18.110 18.110 18.196 -0.086 RESID 95 (A): H 6.942 6.942 7.955 -1.013 RESID 96 (Q): N 115.416 115.416 118.497 -3.081 RESID 96 (Q): HA 4.035 4.035 4.065 -0.030 RESID 96 (Q): C 177.993 177.993 178.888 -0.895 RESID 96 (Q): CA 58.842 58.842 58.495 0.347 RESID 96 (Q): CB 28.029 28.029 28.345 -0.316 RESID 96 (Q): H 7.795 7.795 8.484 -0.689 RESID 97 (L): N 120.758 120.758 121.497 -0.739 RESID 97 (L): HA 3.849 3.849 4.041 -0.192 RESID 97 (L): C 177.974 177.974 178.778 -0.804 RESID 97 (L): CA 59.282 59.282 58.070 1.212 RESID 97 (L): CB 41.046 41.046 41.830 -0.783 RESID 97 (L): H 8.197 8.197 7.987 0.210 RESID 98 (L): N 117.567 117.567 119.565 -1.998 RESID 98 (L): HA 3.830 3.830 3.828 0.002 RESID 98 (L): C 178.219 178.219 178.942 -0.723 RESID 98 (L): CA 57.730 57.730 58.374 -0.644 RESID 98 (L): CB 41.862 41.862 41.179 0.683 RESID 98 (L): H 7.660 7.660 8.465 -0.805 RESID 99 (D): N 118.607 118.607 119.937 -1.330 RESID 99 (D): HA 4.109 4.109 4.413 -0.304 RESID 99 (D): C 179.382 179.382 179.387 -0.005 RESID 99 (D): CA 58.035 58.035 57.656 0.379 RESID 99 (D): CB 39.839 39.839 40.061 -0.222 RESID 99 (D): H 8.295 8.295 8.568 -0.273 RESID 100 (E): N 117.542 117.542 119.663 -2.121 RESID 100 (E): HA 3.849 3.849 4.253 -0.404 RESID 100 (E): C 179.389 179.389 179.047 0.342 RESID 100 (E): CA 58.023 58.023 59.059 -1.036 RESID 100 (E): CB 29.029 29.029 29.354 -0.325 RESID 100 (E): H 8.334 8.334 8.089 0.245 RESID 101 (A): N 122.890 122.890 123.019 -0.129 RESID 101 (A): HA 3.998 3.998 4.041 -0.043 RESID 101 (A): C 180.184 180.184 179.765 0.419 RESID 101 (A): CA 55.520 55.520 55.368 0.152 RESID 101 (A): CB 17.619 17.619 18.520 -0.901 RESID 101 (A): H 8.550 8.550 8.188 0.362 RESID 102 (I): N 119.952 119.952 119.766 0.186 RESID 102 (I): HA 3.589 3.589 3.831 -0.242 RESID 102 (I): C 178.114 178.114 177.287 0.827 RESID 102 (I): CA 65.376 65.376 63.878 1.498 RESID 102 (I): CB 38.029 38.029 36.990 1.039 RESID 102 (I): H 8.493 8.493 8.657 -0.164 RESID 103 (Y): N 120.625 120.625 121.559 -0.934 RESID 103 (Y): HA 4.171 4.171 4.100 0.071 RESID 103 (Y): C 179.772 179.772 178.183 1.589 RESID 103 (Y): CA 60.724 60.724 62.300 -1.577 RESID 103 (Y): CB 37.500 37.500 38.235 -0.735 RESID 103 (Y): H 8.520 8.520 8.449 0.071 RESID 104 (H): N 117.456 117.456 116.765 0.691 RESID 104 (H): HA 4.425 4.425 4.289 0.136 RESID 104 (H): C 176.377 176.377 177.870 -1.493 RESID 104 (H): CA 60.043 60.043 60.000 0.043 RESID 104 (H): CB 29.029 29.029 29.591 -0.562 RESID 104 (H): H 8.622 8.622 8.780 -0.158 RESID 105 (S): N 113.596 113.596 113.897 -0.301 RESID 105 (S): C 176.712 176.712 176.189 0.523 RESID 105 (S): CA 61.852 61.852 61.035 0.817 RESID 105 (S): CB 63.550 63.550 63.470 0.080 RESID 105 (S): H 7.900 7.900 8.183 -0.283 RESID 106 (E): N 119.022 119.022 120.403 -1.381 RESID 106 (E): HA 4.013 4.013 4.084 -0.071 RESID 106 (E): C 177.902 177.902 178.117 -0.215 RESID 106 (E): CA 58.031 58.031 57.924 0.107 RESID 106 (E): CB 29.279 29.279 29.632 -0.353 RESID 106 (E): H 8.181 8.181 8.264 -0.083 RESID 107 (H): N 116.482 116.482 118.922 -2.440 RESID 107 (H): HA 4.407 4.407 4.081 0.326 RESID 107 (H): C 175.575 175.575 175.759 -0.184 RESID 107 (H): CA 57.343 57.343 58.392 -1.049 RESID 107 (H): CB 28.580 28.580 29.935 -1.355 RESID 107 (H): H 7.770 7.770 7.796 -0.026 RESID 108 (L): N 120.346 120.346 115.133 5.213 RESID 108 (L): HA 4.054 4.054 4.413 -0.359 RESID 108 (L): C 177.404 177.404 175.447 1.957 RESID 108 (L): CA 55.991 55.991 54.100 1.891 RESID 108 (L): CB 42.030 42.030 43.315 -1.285 RESID 108 (L): H 7.682 7.682 7.617 0.065 RESID 109 (H): N 117.222 117.222 116.925 0.297 RESID 109 (H): HA 4.054 4.054 4.763 -0.709 RESID 109 (H): C 174.606 174.606 175.573 -0.967 RESID 109 (H): CA 56.029 56.029 55.831 0.198 RESID 109 (H): CB 28.517 28.517 29.352 -0.835 RESID 109 (H): H 8.030 8.030 8.161 -0.131 RESID 110 (L): N 121.114 121.114 121.445 -0.331 RESID 110 (L): HA 4.298 4.298 4.076 0.222 RESID 110 (L): C 178.028 178.028 177.624 0.404 RESID 110 (L): CA 55.574 55.574 55.935 -0.361 RESID 110 (L): CB 42.076 42.076 42.052 0.024 RESID 110 (L): H 7.973 7.973 8.335 -0.362 RESID 111 (G): N 108.631 108.631 105.367 3.264 RESID 111 (G): C 174.606 174.606 172.681 1.925 RESID 111 (G): CA 45.580 45.580 44.178 1.402 RESID 111 (G): H 8.255 8.255 7.648 0.607 RESID 112 (L): N 121.022 121.022 118.399 2.623 RESID 112 (L): HA 4.359 4.359 5.030 -0.671 RESID 112 (L): C 177.701 177.701 176.331 1.370 RESID 112 (L): CA 55.476 55.476 53.742 1.734 RESID 112 (L): CB 41.899 41.899 44.226 -2.327 RESID 112 (L): H 7.981 7.981 7.761 0.220 RESID 113 (S): N 115.471 115.471 117.410 -1.939 RESID 113 (S): HA 4.432 4.432 4.559 -0.128 RESID 113 (S): C 174.381 174.381 174.200 0.181 RESID 113 (S): CA 58.527 58.527 57.776 0.751 RESID 113 (S): CB 63.593 63.593 63.701 -0.108 RESID 113 (S): H 8.215 8.215 8.582 -0.367 RESID 114 (D): N 121.696 121.696 124.968 -3.272 RESID 114 (D): HA 4.427 4.427 4.641 -0.214 RESID 114 (D): C 175.958 175.958 176.200 -0.242 RESID 114 (D): CA 54.213 54.213 54.168 0.045 RESID 114 (D): CB 41.030 41.030 41.721 -0.691 RESID 114 (D): H 8.203 8.203 8.408 -0.205 RESID 115 (R): N 120.088 120.088 121.806 -1.718 RESID 115 (R): HA 4.272 4.272 4.001 0.271 RESID 115 (R): C 175.792 175.792 176.151 -0.359 RESID 115 (R): CA 55.735 55.735 56.805 -1.070 RESID 115 (R): CB 30.586 30.586 29.525 1.061 RESID 115 (R): H 8.016 8.016 8.401 -0.385 RESID 116 (H): N 120.597 120.597 125.447 -4.850 RESID 116 (H): CA 53.697 53.697 53.271 0.426 RESID 116 (H): CB 29.299 29.299 29.665 -0.366 RESID 116 (H): H 8.385 8.385 8.168 0.217 RESID 117 (P): HA 4.482 4.482 4.651 -0.169 RESID 117 (P): C 177.090 177.090 176.751 0.339 RESID 117 (P): CA 63.177 63.177 62.678 0.499 RESID 117 (P): CB 31.820 31.820 32.890 -1.070 RESID 118 (S): N 116.220 116.220 117.122 -0.902 RESID 118 (S): HA 4.465 4.465 4.202 0.263 RESID 118 (S): C 174.287 174.287 175.890 -1.603 RESID 118 (S): CA 58.110 58.110 60.028 -1.918 RESID 118 (S): CB 63.750 63.750 62.988 0.762 RESID 118 (S): H 8.487 8.487 8.323 0.164 RESID 119 (A): N 126.082 126.082 126.060 0.022 RESID 119 (A): HA 4.439 4.439 4.243 0.196 RESID 119 (A): C 176.879 176.879 178.802 -1.923 RESID 119 (A): CA 52.449 52.449 52.544 -0.095 RESID 119 (A): CB 19.483 19.483 18.458 1.025 RESID 119 (A): H 8.295 8.295 8.206 0.089 N HA C CA CB H RESID 4 (G): 2.091 ----- 0.701 0.014 ----- -0.112 RESID 5 (V): 3.419 -0.827 0.499 0.622 -2.020 -0.587 RESID 6 (E): 3.196 -0.143 0.180 0.868 -0.574 -0.402 RESID 7 (G): -0.222 ----- 0.345 0.697 ----- 0.451 RESID 8 (R): -3.267 -0.021 0.791 -0.491 -0.308 -0.418 RESID 9 (N): 2.054 -0.461 -0.006 0.587 -0.516 -0.100 RESID 10 (R): 2.583 0.405 ----- -2.950 1.598 -0.410 RESID 11 (P): ----- -0.054 -0.094 -0.235 -0.507 ----- RESID 12 (S): -1.994 0.041 0.634 -0.058 0.019 0.509 RESID 13 (A): 2.473 0.162 ----- -1.511 0.753 -0.102 RESID 14 (P): ----- ----- -0.445 0.623 -0.431 ----- RESID 15 (L): -0.371 -0.100 -1.738 -0.388 1.286 -0.151 RESID 16 (D): 1.059 -0.004 -1.996 -4.199 0.927 -0.862 RESID 17 (S): -1.404 -0.066 0.531 1.163 ----- 0.399 RESID 18 (Q): 0.860 0.070 1.357 -0.409 -0.100 -0.375 RESID 19 (A): 2.568 0.208 1.099 -0.292 1.148 0.650 RESID 20 (A): -1.570 0.196 -0.147 0.317 -0.088 1.017 RESID 21 (A): -1.751 0.141 0.248 -0.015 0.006 -0.191 RESID 22 (Q): 1.637 0.134 0.414 -0.023 -0.243 -0.797 RESID 23 (V): 1.416 0.257 0.072 0.359 0.089 0.102 RESID 24 (A): -1.199 0.218 -0.985 0.316 -1.280 0.007 RESID 25 (S): -1.162 -0.029 0.544 0.454 -0.054 -0.223 RESID 26 (T): -0.097 0.392 -1.056 -0.090 0.160 0.070 RESID 27 (L): -1.106 -0.493 -0.622 0.438 0.696 -0.567 RESID 28 (Q): -3.914 -0.258 0.529 -0.082 -0.908 0.356 RESID 29 (A): -4.033 -0.036 -1.568 -0.884 0.314 -0.740 RESID 30 (L): -4.137 0.138 -1.206 -1.336 0.769 -0.540 RESID 31 (A): 1.282 -0.014 -0.343 -1.394 -1.143 0.097 RESID 32 (T): 5.901 0.845 ----- -3.966 1.787 0.154 RESID 33 (P): ----- 0.290 -0.887 1.048 -0.302 ----- RESID 34 (S): -1.649 -0.135 0.293 0.250 -0.357 0.126 RESID 35 (R): -0.695 -0.026 -0.352 1.422 -0.852 -0.889 RESID 36 (L): -1.787 0.113 1.683 -0.485 -0.226 -0.179 RESID 37 (M): 1.208 -0.034 -0.666 1.331 0.484 0.345 RESID 38 (I): -1.024 -0.334 -1.099 2.061 1.794 -0.242 RESID 39 (L): -5.519 -0.056 0.145 -0.722 -0.044 -0.050 RESID 40 (T): -8.553 0.062 1.319 -1.505 -0.195 -0.544 RESID 41 (Q): 0.982 -0.053 0.037 -0.782 -0.794 -0.101 RESID 42 (L): -3.988 ----- -1.115 -1.584 0.229 -0.402 RESID 43 (R): 0.077 -0.036 -1.681 -0.074 -0.048 -1.071 RESID 44 (N): -1.529 0.175 -1.186 -0.868 -0.234 -0.130 RESID 45 (G): 2.882 ----- ----- -0.394 ----- -0.444 RESID 46 (P): ----- ----- 2.077 -0.635 1.081 ----- RESID 47 (L): 2.935 0.202 ----- -0.301 5.212 0.006 RESID 48 (P): ----- ----- -1.185 -0.037 -0.341 ----- RESID 49 (V): 1.972 -0.167 -0.839 0.268 0.372 0.265 RESID 50 (T): -3.589 0.217 0.723 -1.772 -0.195 -0.420 RESID 51 (D): -1.633 -0.293 -3.878 -0.408 0.867 -1.157 RESID 52 (L): 0.353 -0.028 -1.475 0.563 -0.096 -0.080 RESID 53 (A): -2.341 -0.088 -0.044 0.475 -0.509 -0.092 RESID 54 (E): -3.373 0.093 0.327 -0.166 -0.118 -0.222 RESID 55 (A): -0.722 -0.016 1.215 0.199 -0.851 0.103 RESID 56 (I): -9.984 ----- -1.024 -2.166 -0.698 0.056 RESID 57 (G): 3.688 ----- 0.575 2.002 ----- -0.606 RESID 58 (M): -0.983 -0.093 -0.585 -3.022 5.774 -0.227 RESID 59 (E): 1.576 -0.209 2.141 0.367 -0.557 0.057 RESID 60 (Q): 3.618 0.170 0.402 2.028 0.762 0.351 RESID 61 (S): -1.143 ----- -0.216 0.471 ----- 0.419 RESID 62 (A): 1.207 0.088 0.919 -0.512 0.196 -1.246 RESID 63 (V): 0.164 ----- 0.114 0.619 0.048 0.104 RESID 64 (S): -0.655 0.313 0.048 0.669 0.307 0.626 RESID 65 (H): -1.658 0.069 -0.029 0.003 0.296 -0.097 RESID 66 (Q): -4.307 -0.027 0.606 -1.260 ----- -0.491 RESID 67 (L): -0.367 0.009 -0.646 -0.127 0.523 0.171 RESID 68 (R): 0.074 -0.049 0.012 0.406 -0.092 -0.206 RESID 69 (V): -0.539 -0.098 0.430 -0.198 0.421 -0.737 RESID 70 (L): -2.028 -0.078 -0.129 0.221 1.085 0.337 RESID 71 (R): 2.473 -0.095 1.562 -0.688 0.086 0.280 RESID 72 (N): 3.866 ----- -0.208 0.184 -0.478 0.326 RESID 73 (L): 0.567 -0.092 -0.557 0.004 1.305 0.367 RESID 74 (G): -0.219 ----- -2.161 1.024 ----- 0.120 RESID 75 (L): -2.640 ----- 1.818 -0.678 3.566 -0.605 RESID 76 (V): -1.471 -0.194 -0.633 -2.154 0.453 -0.684 RESID 77 (V): -3.261 0.802 -0.364 -1.121 ----- -0.239 RESID 78 (G): -1.084 ----- -0.296 0.794 ----- -0.166 RESID 79 (D): -0.654 -0.114 -0.432 0.635 1.001 -0.101 RESID 80 (R): -3.378 0.362 0.169 -0.523 -0.415 -0.140 RESID 81 (A): -1.371 -0.203 0.463 0.330 -0.848 -0.453 RESID 82 (G): -1.193 ----- 0.156 -0.504 ----- -0.026 RESID 83 (R): 2.156 -0.149 1.277 1.324 0.134 0.468 RESID 84 (S): -0.283 ----- 0.406 -0.437 -0.651 -0.095 RESID 85 (I): -3.068 ----- 1.630 0.688 -1.923 -0.402 RESID 86 (V): -7.274 0.095 0.484 -1.523 1.296 0.174 RESID 87 (Y): -2.688 -0.647 -1.386 -0.215 1.378 -0.260 RESID 88 (S): -5.056 0.634 1.638 -1.105 0.382 -0.498 RESID 89 (L): -1.691 0.627 1.413 0.017 0.163 0.522 RESID 90 (Y): -3.882 0.475 ----- 0.842 ----- -0.715 RESID 93 (H): ----- ----- 0.690 ----- ----- ----- RESID 94 (V): 1.873 0.233 -0.663 1.081 0.144 0.261 RESID 95 (A): -2.306 -0.087 -1.739 0.233 -0.086 -1.013 RESID 96 (Q): -3.081 -0.030 -0.895 0.347 -0.316 -0.689 RESID 97 (L): -0.739 -0.192 -0.804 1.212 -0.783 0.210 RESID 98 (L): -1.998 0.002 -0.723 -0.644 0.683 -0.805 RESID 99 (D): -1.330 -0.304 -0.005 0.379 -0.222 -0.273 RESID 100 (E): -2.121 -0.404 0.342 -1.036 -0.325 0.245 RESID 101 (A): -0.129 -0.043 0.419 0.152 -0.901 0.362 RESID 102 (I): 0.186 -0.242 0.827 1.498 1.039 -0.164 RESID 103 (Y): -0.934 0.071 1.589 -1.577 -0.735 0.071 RESID 104 (H): 0.691 0.136 -1.493 0.043 -0.562 -0.158 RESID 105 (S): -0.301 ----- 0.523 0.817 0.080 -0.283 RESID 106 (E): -1.381 -0.071 -0.215 0.107 -0.353 -0.083 RESID 107 (H): -2.440 0.326 -0.184 -1.049 -1.355 -0.026 RESID 108 (L): 5.213 -0.359 1.957 1.891 -1.285 0.065 RESID 109 (H): 0.297 -0.709 -0.967 0.198 -0.835 -0.131 RESID 110 (L): -0.331 0.222 0.404 -0.361 0.024 -0.362 RESID 111 (G): 3.264 ----- 1.925 1.402 ----- 0.607 RESID 112 (L): 2.623 -0.671 1.370 1.734 -2.327 0.220 RESID 113 (S): -1.939 -0.128 0.181 0.751 -0.108 -0.367 RESID 114 (D): -3.272 -0.214 -0.242 0.045 -0.691 -0.205 RESID 115 (R): -1.718 0.271 -0.359 -1.070 1.061 -0.385 RESID 116 (H): -4.850 ----- ----- 0.426 -0.366 0.217 RESID 117 (P): ----- -0.169 0.339 0.499 -1.070 ----- RESID 118 (S): -0.902 0.263 -1.603 -1.918 0.762 0.164 RESID 119 (A): 0.022 0.196 -1.923 -0.095 1.025 0.089 DATA CS_STAT_INFO N RMS: 2.756 ppm Count: 107 Average Difference: 0.736 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 108 Average Difference: -0.023 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 108 Average Difference: 0.038 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 114 Average Difference: 0.108 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 101 Average Difference: -0.117 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 107 Average Difference: 0.131 +/- 0.422 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 176.136 -0.960 RESID 3 (H): CA 55.900 55.900 55.964 -0.063 RESID 3 (H): CB 30.029 30.029 31.901 -1.872 RESID 4 (G): N 110.613 110.613 110.259 0.354 RESID 4 (G): C 174.068 174.068 173.441 0.627 RESID 4 (G): CA 45.141 45.141 45.286 -0.145 RESID 4 (G): H 8.500 8.500 8.804 -0.304 RESID 5 (V): N 119.318 119.318 118.395 0.923 RESID 5 (V): HA 4.128 4.128 4.313 -0.185 RESID 5 (V): C 176.361 176.361 175.577 0.784 RESID 5 (V): CA 61.987 61.987 60.804 1.183 RESID 5 (V): CB 32.635 32.635 33.503 -0.868 RESID 5 (V): H 8.094 8.094 7.572 0.522 RESID 6 (E): N 124.369 124.369 125.434 -1.065 RESID 6 (E): HA 4.288 4.288 4.247 0.041 RESID 6 (E): C 177.012 177.012 176.553 0.459 RESID 6 (E): CA 56.699 56.699 57.045 -0.346 RESID 6 (E): CB 30.029 30.029 30.025 0.004 RESID 6 (E): H 8.545 8.545 8.639 -0.094 RESID 7 (G): N 109.747 109.747 107.448 2.299 RESID 7 (G): C 174.117 174.117 173.334 0.783 RESID 7 (G): CA 45.568 45.568 44.532 1.036 RESID 7 (G): H 8.352 8.352 7.714 0.638 RESID 8 (R): N 120.059 120.059 120.375 -0.316 RESID 8 (R): HA 4.342 4.342 3.920 0.422 RESID 8 (R): C 176.016 176.016 174.689 1.327 RESID 8 (R): CA 55.833 55.833 56.120 -0.286 RESID 8 (R): CB 30.444 30.444 29.593 0.851 RESID 8 (R): H 8.084 8.084 8.417 -0.333 RESID 9 (N): N 119.379 119.379 119.366 0.013 RESID 9 (N): HA 4.332 4.332 4.646 -0.314 RESID 9 (N): C 174.667 174.667 176.469 -1.802 RESID 9 (N): CA 53.441 53.441 53.112 0.329 RESID 9 (N): CB 38.480 38.480 38.918 -0.438 RESID 9 (N): H 8.411 8.411 8.165 0.246 RESID 10 (R): N 121.700 121.700 121.215 0.485 RESID 10 (R): HA 4.649 4.649 4.104 0.545 RESID 10 (R): CA 53.147 53.147 55.621 -2.474 RESID 10 (R): CB 30.197 30.197 29.793 0.404 RESID 10 (R): H 8.138 8.138 8.412 -0.274 RESID 11 (P): HA 4.443 4.443 4.490 -0.047 RESID 11 (P): C 176.815 176.815 176.684 0.131 RESID 11 (P): CA 63.177 63.177 62.936 0.241 RESID 11 (P): CB 31.820 31.820 32.311 -0.491 RESID 12 (S): N 116.291 116.291 118.330 -2.039 RESID 12 (S): HA 4.418 4.418 4.421 -0.003 RESID 12 (S): C 173.702 173.702 173.459 0.243 RESID 12 (S): CA 58.031 58.031 57.927 0.104 RESID 12 (S): CB 64.032 64.032 64.968 -0.936 RESID 12 (S): H 8.325 8.325 8.126 0.199 RESID 13 (A): N 126.862 126.862 120.994 5.868 RESID 13 (A): HA 4.388 4.388 4.472 -0.084 RESID 13 (A): CA 50.458 50.458 52.188 -1.730 RESID 13 (A): CB 18.257 18.257 17.400 0.857 RESID 13 (A): H 8.166 8.166 8.674 -0.508 RESID 14 (P): C 176.368 176.368 176.492 -0.124 RESID 14 (P): CA 62.937 62.937 62.920 0.017 RESID 14 (P): CB 32.022 32.022 32.089 -0.067 RESID 15 (L): N 120.969 120.969 122.418 -1.449 RESID 15 (L): HA 4.258 4.258 4.467 -0.209 RESID 15 (L): C 176.124 176.124 178.250 -2.126 RESID 15 (L): CA 54.527 54.527 56.774 -2.247 RESID 15 (L): CB 43.418 43.418 41.670 1.748 RESID 15 (L): H 7.875 7.875 8.104 -0.229 RESID 16 (D): N 121.780 121.780 120.937 0.843 RESID 16 (D): HA 4.593 4.593 4.247 0.346 RESID 16 (D): C 176.208 176.208 178.692 -2.484 RESID 16 (D): CA 52.468 52.468 57.389 -4.921 RESID 16 (D): CB 41.629 41.629 39.723 1.906 RESID 16 (D): H 7.850 7.850 8.728 -0.878 RESID 17 (S): N 114.435 114.435 114.125 0.310 RESID 17 (S): HA 4.120 4.120 4.189 -0.069 RESID 17 (S): C 177.207 177.207 176.471 0.736 RESID 17 (S): CA 62.322 62.322 61.309 1.013 RESID 17 (S): H 8.658 8.658 8.296 0.362 RESID 18 (Q): N 122.403 122.403 121.011 1.392 RESID 18 (Q): HA 4.197 4.197 4.028 0.169 RESID 18 (Q): C 178.715 178.715 178.251 0.464 RESID 18 (Q): CA 58.113 58.113 58.772 -0.659 RESID 18 (Q): CB 28.040 28.040 28.637 -0.598 RESID 18 (Q): H 8.140 8.140 8.054 0.086 RESID 19 (A): N 124.743 124.743 122.669 2.074 RESID 19 (A): HA 4.176 4.176 4.018 0.158 RESID 19 (A): C 180.616 180.616 179.400 1.216 RESID 19 (A): CA 54.605 54.605 55.035 -0.430 RESID 19 (A): CB 19.028 19.028 18.329 0.699 RESID 19 (A): H 8.455 8.455 8.859 -0.404 RESID 20 (A): N 119.089 119.089 120.935 -1.846 RESID 20 (A): HA 4.179 4.179 4.004 0.175 RESID 20 (A): C 179.239 179.239 179.443 -0.204 RESID 20 (A): CA 55.271 55.271 54.865 0.405 RESID 20 (A): CB 18.192 18.192 18.323 -0.131 RESID 20 (A): H 8.993 8.993 7.898 1.095 RESID 21 (A): N 119.226 119.226 121.281 -2.055 RESID 21 (A): HA 4.060 4.060 3.901 0.159 RESID 21 (A): C 180.230 180.230 179.525 0.705 RESID 21 (A): CA 55.143 55.143 55.147 -0.004 RESID 21 (A): CB 18.028 18.028 17.963 0.065 RESID 21 (A): H 7.724 7.724 7.999 -0.275 RESID 22 (Q): N 119.310 119.310 118.758 0.552 RESID 22 (Q): HA 4.129 4.129 3.981 0.148 RESID 22 (Q): C 179.319 179.319 178.485 0.834 RESID 22 (Q): CA 58.762 58.762 59.077 -0.315 RESID 22 (Q): CB 28.029 28.029 28.754 -0.725 RESID 22 (Q): H 7.638 7.638 8.485 -0.847 RESID 23 (V): N 121.565 121.565 120.027 1.538 RESID 23 (V): HA 3.966 3.966 3.736 0.230 RESID 23 (V): C 178.026 178.026 178.192 -0.166 RESID 23 (V): CA 66.142 66.142 66.162 -0.020 RESID 23 (V): CB 30.966 30.966 31.201 -0.235 RESID 23 (V): H 8.442 8.442 8.064 0.378 RESID 24 (A): N 121.400 121.400 122.427 -1.027 RESID 24 (A): HA 4.096 4.096 3.888 0.208 RESID 24 (A): C 178.758 178.758 179.753 -0.995 RESID 24 (A): CA 55.915 55.915 55.495 0.420 RESID 24 (A): CB 16.650 16.650 17.945 -1.295 RESID 24 (A): H 8.495 8.495 8.418 0.077 RESID 25 (S): N 112.138 112.138 113.214 -1.076 RESID 25 (S): HA 4.093 4.093 4.104 -0.011 RESID 25 (S): C 177.271 177.271 176.785 0.486 RESID 25 (S): CA 62.166 62.166 61.173 0.993 RESID 25 (S): CB 63.032 63.032 63.104 -0.072 RESID 25 (S): H 7.936 7.936 8.412 -0.476 RESID 26 (T): N 119.701 119.701 117.759 1.942 RESID 26 (T): HA 4.380 4.380 4.043 0.337 RESID 26 (T): C 175.456 175.456 176.641 -1.185 RESID 26 (T): CA 67.129 67.129 65.939 1.190 RESID 26 (T): CB 68.800 68.800 68.598 0.202 RESID 26 (T): H 7.775 7.775 7.727 0.048 RESID 27 (L): N 119.270 119.270 121.769 -2.499 RESID 27 (L): HA 3.563 3.563 4.111 -0.548 RESID 27 (L): C 178.390 178.390 179.394 -1.004 RESID 27 (L): CA 57.669 57.669 57.484 0.185 RESID 27 (L): CB 42.030 42.030 41.032 0.998 RESID 27 (L): H 8.006 8.006 8.620 -0.614 RESID 28 (Q): N 115.843 115.843 120.037 -4.194 RESID 28 (Q): HA 3.804 3.804 3.999 -0.195 RESID 28 (Q): C 178.657 178.657 177.849 0.808 RESID 28 (Q): CA 58.712 58.712 59.048 -0.336 RESID 28 (Q): CB 28.029 28.029 28.827 -0.798 RESID 28 (Q): H 8.485 8.485 8.238 0.247 RESID 29 (A): N 118.779 118.779 122.943 -4.164 RESID 29 (A): HA 4.008 4.008 4.006 0.002 RESID 29 (A): C 178.259 178.259 179.997 -1.738 RESID 29 (A): CA 53.962 53.962 55.143 -1.181 RESID 29 (A): CB 18.738 18.738 18.297 0.441 RESID 29 (A): H 7.432 7.432 7.997 -0.565 RESID 30 (L): N 113.442 113.442 117.476 -4.034 RESID 30 (L): HA 3.996 3.996 3.975 0.021 RESID 30 (L): C 175.924 175.924 178.454 -2.530 RESID 30 (L): CA 55.564 55.564 57.472 -1.908 RESID 30 (L): CB 42.266 42.266 40.418 1.848 RESID 30 (L): H 7.311 7.311 7.865 -0.554 RESID 31 (A): N 119.563 119.563 119.227 0.336 RESID 31 (A): HA 4.172 4.172 4.033 0.139 RESID 31 (A): C 176.316 176.316 177.904 -1.588 RESID 31 (A): CA 51.656 51.656 53.913 -2.257 RESID 31 (A): CB 18.077 18.077 18.779 -0.702 RESID 31 (A): H 7.223 7.223 7.407 -0.184 RESID 32 (T): N 114.613 114.613 111.629 2.984 RESID 32 (T): HA 4.950 4.950 4.047 0.903 RESID 32 (T): CA 58.129 58.129 62.426 -4.298 RESID 32 (T): CB 69.098 69.098 67.988 1.110 RESID 32 (T): H 8.399 8.399 7.612 0.787 RESID 33 (P): HA 4.438 4.438 4.173 0.265 RESID 33 (P): C 178.207 178.207 178.899 -0.692 RESID 33 (P): CA 66.905 66.905 66.137 0.768 RESID 33 (P): CB 31.264 31.264 31.822 -0.558 RESID 34 (S): N 110.767 110.767 113.669 -2.902 RESID 34 (S): HA 4.026 4.026 4.213 -0.187 RESID 34 (S): C 176.742 176.742 176.780 -0.038 RESID 34 (S): CA 61.782 61.782 62.573 -0.791 RESID 34 (S): CB 62.432 62.432 62.547 -0.115 RESID 34 (S): H 8.407 8.407 8.544 -0.137 RESID 35 (R): N 120.135 120.135 121.526 -1.391 RESID 35 (R): HA 4.054 4.054 4.132 -0.078 RESID 35 (R): C 178.283 178.283 178.903 -0.620 RESID 35 (R): CA 60.532 60.532 58.376 2.156 RESID 35 (R): CB 28.953 28.953 29.647 -0.694 RESID 35 (R): H 7.341 7.341 7.532 -0.191 RESID 36 (L): N 118.454 118.454 121.131 -2.677 RESID 36 (L): HA 4.054 4.054 3.978 0.076 RESID 36 (L): C 180.643 180.643 179.230 1.413 RESID 36 (L): CA 57.809 57.809 57.882 -0.073 RESID 36 (L): CB 41.778 41.778 41.716 0.062 RESID 36 (L): H 8.226 8.226 7.965 0.261 RESID 37 (M): N 121.073 121.073 119.072 2.001 RESID 37 (M): HA 3.928 3.928 4.077 -0.149 RESID 37 (M): C 177.671 177.671 178.456 -0.785 RESID 37 (M): CA 60.613 60.613 58.364 2.249 RESID 37 (M): CB 33.128 33.128 32.395 0.733 RESID 37 (M): H 8.447 8.447 8.196 0.251 RESID 38 (I): N 118.239 118.239 119.126 -0.887 RESID 38 (I): HA 3.440 3.440 4.076 -0.636 RESID 38 (I): C 177.092 177.092 178.675 -1.583 RESID 38 (I): CA 65.675 65.675 64.425 1.250 RESID 38 (I): CB 38.255 38.255 36.912 1.343 RESID 38 (I): H 7.763 7.763 7.978 -0.215 RESID 39 (L): N 116.073 116.073 120.436 -4.363 RESID 39 (L): HA 3.826 3.826 3.907 -0.081 RESID 39 (L): C 178.941 178.941 179.076 -0.135 RESID 39 (L): CA 58.031 58.031 58.392 -0.361 RESID 39 (L): CB 41.780 41.780 41.606 0.174 RESID 39 (L): H 8.538 8.538 8.459 0.079 RESID 40 (T): N 106.678 106.678 115.517 -8.839 RESID 40 (T): HA 3.932 3.932 3.860 0.072 RESID 40 (T): C 177.747 177.747 176.645 1.102 RESID 40 (T): CA 65.536 65.536 66.819 -1.283 RESID 40 (T): CB 68.360 68.360 68.636 -0.276 RESID 40 (T): H 8.086 8.086 8.366 -0.280 RESID 41 (Q): N 122.344 122.344 120.319 2.025 RESID 41 (Q): HA 4.006 4.006 4.054 -0.048 RESID 41 (Q): C 178.348 178.348 178.868 -0.520 RESID 41 (Q): CA 57.925 57.925 58.787 -0.862 RESID 41 (Q): CB 27.520 27.520 28.591 -1.071 RESID 41 (Q): H 7.593 7.593 7.562 0.031 RESID 42 (L): N 116.302 116.302 121.159 -4.857 RESID 42 (L): C 178.418 178.418 179.018 -0.600 RESID 42 (L): CA 55.531 55.531 57.111 -1.580 RESID 42 (L): CB 41.349 41.349 41.813 -0.464 RESID 42 (L): H 7.570 7.570 7.847 -0.277 RESID 43 (R): N 119.954 119.954 119.179 0.775 RESID 43 (R): HA 3.915 3.915 3.907 0.008 RESID 43 (R): C 177.205 177.205 178.015 -0.810 RESID 43 (R): CA 58.704 58.704 59.271 -0.567 RESID 43 (R): CB 29.443 29.443 29.925 -0.482 RESID 43 (R): H 7.612 7.612 8.221 -0.609 RESID 44 (N): N 114.682 114.682 115.393 -0.711 RESID 44 (N): HA 4.760 4.760 4.616 0.144 RESID 44 (N): C 174.507 174.507 175.969 -1.462 RESID 44 (N): CA 53.953 53.953 54.831 -0.878 RESID 44 (N): CB 39.030 39.030 39.097 -0.067 RESID 44 (N): H 7.567 7.567 7.783 -0.216 RESID 45 (G): N 109.113 109.113 106.523 2.590 RESID 45 (G): CA 44.268 44.268 45.410 -1.142 RESID 45 (G): H 7.361 7.361 8.377 -1.016 RESID 46 (P): C 178.412 178.412 175.408 3.004 RESID 46 (P): CA 62.580 62.580 62.827 -0.247 RESID 46 (P): CB 33.129 33.129 32.784 0.345 RESID 47 (L): N 120.363 120.363 118.255 2.108 RESID 47 (L): HA 5.031 5.031 4.904 0.127 RESID 47 (L): CA 52.550 52.550 52.601 -0.051 RESID 47 (L): CB 48.210 48.210 43.543 4.667 RESID 47 (L): H 8.252 8.252 8.325 -0.073 RESID 48 (P): C 177.313 177.313 177.113 0.200 RESID 48 (P): CA 61.835 61.835 62.867 -1.032 RESID 48 (P): CB 32.383 32.383 31.090 1.292 RESID 49 (V): N 119.384 119.384 125.867 -6.483 RESID 49 (V): HA 3.607 3.607 3.654 -0.047 RESID 49 (V): C 176.710 176.710 177.718 -1.008 RESID 49 (V): CA 66.188 66.188 66.730 -0.542 RESID 49 (V): CB 31.581 31.581 31.454 0.127 RESID 49 (V): H 9.074 9.074 8.123 0.951 RESID 50 (T): N 111.293 111.293 110.203 1.090 RESID 50 (T): HA 4.181 4.181 3.944 0.237 RESID 50 (T): C 176.717 176.717 176.228 0.489 RESID 50 (T): CA 65.063 65.063 66.440 -1.377 RESID 50 (T): CB 68.032 68.032 68.278 -0.246 RESID 50 (T): H 7.848 7.848 7.956 -0.108 RESID 51 (D): N 120.138 120.138 122.284 -2.146 RESID 51 (D): HA 4.205 4.205 4.362 -0.157 RESID 51 (D): C 174.723 174.723 178.909 -4.186 RESID 51 (D): CA 56.781 56.781 57.587 -0.806 RESID 51 (D): CB 41.111 41.111 40.566 0.545 RESID 51 (D): H 7.108 7.108 8.474 -1.366 RESID 52 (L): N 121.089 121.089 119.474 1.615 RESID 52 (L): HA 3.985 3.985 3.974 0.011 RESID 52 (L): C 177.089 177.089 178.862 -1.773 RESID 52 (L): CA 58.161 58.161 57.730 0.431 RESID 52 (L): CB 41.780 41.780 41.688 0.092 RESID 52 (L): H 7.943 7.943 8.241 -0.298 RESID 53 (A): N 119.237 119.237 122.440 -3.203 RESID 53 (A): HA 3.872 3.872 3.998 -0.126 RESID 53 (A): C 179.466 179.466 180.307 -0.841 RESID 53 (A): CA 55.663 55.663 55.331 0.332 RESID 53 (A): CB 17.619 17.619 17.858 -0.239 RESID 53 (A): H 8.480 8.480 8.215 0.265 RESID 54 (E): N 115.655 115.655 119.168 -3.513 RESID 54 (E): HA 4.054 4.054 4.043 0.011 RESID 54 (E): C 179.073 179.073 178.778 0.295 RESID 54 (E): CA 58.827 58.827 59.042 -0.215 RESID 54 (E): CB 29.400 29.400 29.269 0.131 RESID 54 (E): H 7.705 7.705 8.127 -0.422 RESID 55 (A): N 120.276 120.276 121.046 -0.770 RESID 55 (A): HA 4.137 4.137 4.155 -0.018 RESID 55 (A): C 179.771 179.771 178.736 1.035 RESID 55 (A): CA 54.661 54.661 54.714 -0.053 RESID 55 (A): CB 18.235 18.235 19.517 -1.282 RESID 55 (A): H 7.928 7.928 7.744 0.184 RESID 56 (I): N 107.195 107.195 109.586 -2.391 RESID 56 (I): C 176.053 176.053 177.452 -1.399 RESID 56 (I): CA 60.551 60.551 61.319 -0.768 RESID 56 (I): CB 38.497 38.497 39.137 -0.640 RESID 56 (I): H 7.507 7.507 7.922 -0.415 RESID 57 (G): N 111.108 111.108 111.449 -0.341 RESID 57 (G): C 174.421 174.421 175.332 -0.911 RESID 57 (G): CA 46.960 46.960 46.007 0.953 RESID 57 (G): H 7.757 7.757 8.429 -0.672 RESID 58 (M): N 118.089 118.089 116.521 1.568 RESID 58 (M): HA 3.933 3.933 3.975 -0.042 RESID 58 (M): C 174.157 174.157 175.049 -0.892 RESID 58 (M): CA 54.091 54.091 56.511 -2.420 RESID 58 (M): CB 38.062 38.062 31.511 6.551 RESID 58 (M): H 7.659 7.659 8.054 -0.395 RESID 59 (E): N 121.656 121.656 117.606 4.050 RESID 59 (E): HA 4.340 4.340 4.396 -0.056 RESID 59 (E): C 178.355 178.355 176.013 2.342 RESID 59 (E): CA 56.643 56.643 55.980 0.663 RESID 59 (E): CB 30.029 30.029 30.407 -0.378 RESID 59 (E): H 8.523 8.523 7.898 0.625 RESID 60 (Q): N 123.686 123.686 123.993 -0.307 RESID 60 (Q): HA 4.214 4.214 4.022 0.192 RESID 60 (Q): C 177.961 177.961 177.533 0.428 RESID 60 (Q): CA 60.616 60.616 58.372 2.244 RESID 60 (Q): CB 29.015 29.015 28.627 0.389 RESID 60 (Q): H 9.009 9.009 8.785 0.224 RESID 61 (S): N 115.101 115.101 114.672 0.429 RESID 61 (S): C 176.801 176.801 176.208 0.593 RESID 61 (S): CA 61.213 61.213 61.028 0.185 RESID 61 (S): H 8.964 8.964 8.486 0.478 RESID 62 (A): N 126.069 126.069 124.169 1.900 RESID 62 (A): HA 4.351 4.351 4.134 0.217 RESID 62 (A): C 180.635 180.635 179.648 0.987 RESID 62 (A): CA 54.258 54.258 54.646 -0.388 RESID 62 (A): CB 18.623 18.623 18.181 0.442 RESID 62 (A): H 7.103 7.103 7.444 -0.341 RESID 63 (V): N 119.252 119.252 119.308 -0.056 RESID 63 (V): C 177.842 177.842 177.962 -0.120 RESID 63 (V): CA 66.798 66.798 66.350 0.448 RESID 63 (V): CB 31.264 31.264 31.225 0.039 RESID 63 (V): H 7.971 7.971 7.428 0.543 RESID 64 (S): N 115.494 115.494 116.130 -0.636 RESID 64 (S): HA 4.034 4.034 3.955 0.079 RESID 64 (S): C 176.835 176.835 176.721 0.114 RESID 64 (S): CA 62.400 62.400 62.413 -0.013 RESID 64 (S): CB 62.752 62.752 62.766 -0.014 RESID 64 (S): H 8.743 8.743 8.399 0.344 RESID 65 (H): N 120.010 120.010 122.567 -2.557 RESID 65 (H): HA 4.360 4.360 4.274 0.086 RESID 65 (H): C 177.731 177.731 177.179 0.552 RESID 65 (H): CA 59.998 59.998 60.216 -0.218 RESID 65 (H): CB 29.934 29.934 30.102 -0.168 RESID 65 (H): H 7.804 7.804 8.210 -0.406 RESID 66 (Q): N 115.590 115.590 119.114 -3.524 RESID 66 (Q): HA 4.035 4.035 4.037 -0.002 RESID 66 (Q): C 179.055 179.055 178.341 0.714 RESID 66 (Q): CA 57.530 57.530 58.764 -1.234 RESID 66 (Q): H 7.751 7.751 7.882 -0.131 RESID 67 (L): N 118.746 118.746 120.793 -2.047 RESID 67 (L): HA 3.947 3.947 3.924 0.023 RESID 67 (L): C 178.334 178.334 178.657 -0.323 RESID 67 (L): CA 57.846 57.846 57.852 -0.007 RESID 67 (L): CB 41.103 41.103 41.620 -0.517 RESID 67 (L): H 8.648 8.648 8.518 0.130 RESID 68 (R): N 119.610 119.610 118.542 1.068 RESID 68 (R): HA 3.943 3.943 3.842 0.101 RESID 68 (R): C 178.807 178.807 178.724 0.083 RESID 68 (R): CA 59.377 59.377 59.677 -0.300 RESID 68 (R): CB 29.475 29.475 29.891 -0.416 RESID 68 (R): H 7.607 7.607 7.845 -0.238 RESID 69 (V): N 119.719 119.719 120.316 -0.597 RESID 69 (V): HA 3.633 3.633 3.624 0.009 RESID 69 (V): C 178.690 178.690 178.099 0.591 RESID 69 (V): CA 66.454 66.454 66.479 -0.025 RESID 69 (V): CB 31.779 31.779 31.402 0.377 RESID 69 (V): H 7.259 7.259 7.657 -0.398 RESID 70 (L): N 117.532 117.532 119.490 -1.958 RESID 70 (L): HA 3.948 3.948 3.970 -0.022 RESID 70 (L): C 179.144 179.144 178.933 0.211 RESID 70 (L): CA 57.750 57.750 58.160 -0.410 RESID 70 (L): CB 41.860 41.860 41.154 0.706 RESID 70 (L): H 8.375 8.375 8.035 0.340 RESID 71 (R): N 122.498 122.498 119.958 2.540 RESID 71 (R): HA 3.931 3.931 4.015 -0.084 RESID 71 (R): C 180.499 180.499 178.491 2.008 RESID 71 (R): CA 58.777 58.777 58.566 0.211 RESID 71 (R): CB 30.155 30.155 29.488 0.667 RESID 71 (R): H 8.822 8.822 8.287 0.535 RESID 72 (N): N 121.816 121.816 117.207 4.609 RESID 72 (N): C 177.170 177.170 177.932 -0.762 RESID 72 (N): CA 55.777 55.777 55.442 0.335 RESID 72 (N): CB 37.734 37.734 38.086 -0.352 RESID 72 (N): H 8.144 8.144 7.830 0.314 RESID 73 (L): N 117.044 117.044 117.771 -0.727 RESID 73 (L): HA 4.345 4.345 4.154 0.191 RESID 73 (L): C 176.984 176.984 178.406 -1.422 RESID 73 (L): CA 55.125 55.125 56.468 -1.343 RESID 73 (L): CB 43.269 43.269 42.218 1.051 RESID 73 (L): H 7.804 7.804 7.480 0.324 RESID 74 (G): N 106.621 106.621 104.842 1.779 RESID 74 (G): C 173.266 173.266 174.663 -1.397 RESID 74 (G): CA 46.022 46.022 45.072 0.950 RESID 74 (G): H 7.851 7.851 8.177 -0.326 RESID 75 (L): N 114.582 114.582 121.357 -6.775 RESID 75 (L): C 177.562 177.562 175.713 1.849 RESID 75 (L): CA 56.031 56.031 56.105 -0.074 RESID 75 (L): CB 44.444 44.444 43.147 1.297 RESID 75 (L): H 7.808 7.808 7.772 0.036 RESID 76 (V): N 110.980 110.980 111.267 -0.287 RESID 76 (V): HA 4.527 4.527 4.863 -0.336 RESID 76 (V): C 173.922 173.922 174.049 -0.127 RESID 76 (V): CA 57.943 57.943 60.007 -2.064 RESID 76 (V): CB 36.029 36.029 35.674 0.355 RESID 76 (V): H 7.079 7.079 7.325 -0.246 RESID 77 (V): N 118.619 118.619 119.378 -0.759 RESID 77 (V): HA 5.302 5.302 4.475 0.827 RESID 77 (V): C 174.041 174.041 174.409 -0.368 RESID 77 (V): CA 59.999 59.999 60.554 -0.555 RESID 77 (V): H 9.024 9.024 9.176 -0.152 RESID 78 (G): N 109.451 109.451 108.565 0.886 RESID 78 (G): C 172.225 172.225 172.965 -0.740 RESID 78 (G): CA 44.462 44.462 44.160 0.302 RESID 78 (G): H 8.265 8.265 8.287 -0.022 RESID 79 (D): N 122.826 122.826 122.879 -0.053 RESID 79 (D): HA 4.746 4.746 4.877 -0.131 RESID 79 (D): C 174.817 174.817 175.426 -0.609 RESID 79 (D): CA 53.111 53.111 53.059 0.052 RESID 79 (D): CB 43.655 43.655 44.414 -0.759 RESID 79 (D): H 8.479 8.479 8.673 -0.194 RESID 80 (R): N 122.613 122.613 122.305 0.308 RESID 80 (R): HA 4.412 4.412 4.400 0.012 RESID 80 (R): C 175.546 175.546 175.751 -0.205 RESID 80 (R): CA 56.318 56.318 55.617 0.701 RESID 80 (R): CB 30.376 30.376 30.531 -0.155 RESID 80 (R): H 8.580 8.580 8.624 -0.044 RESID 81 (A): N 129.263 129.263 129.767 -0.504 RESID 81 (A): HA 4.452 4.452 4.634 -0.182 RESID 81 (A): C 177.126 177.126 177.304 -0.178 RESID 81 (A): CA 51.620 51.620 50.880 0.740 RESID 81 (A): CB 19.260 19.260 19.726 -0.466 RESID 81 (A): H 8.396 8.396 8.065 0.331 RESID 82 (G): N 112.739 112.739 112.432 0.307 RESID 82 (G): C 174.856 174.856 176.132 -1.276 RESID 82 (G): CA 46.392 46.392 47.332 -0.940 RESID 82 (G): H 8.641 8.641 8.793 -0.152 RESID 83 (R): N 124.780 124.780 121.725 3.055 RESID 83 (R): HA 4.323 4.323 4.094 0.229 RESID 83 (R): C 176.339 176.339 176.716 -0.377 RESID 83 (R): CA 56.690 56.690 58.207 -1.517 RESID 83 (R): CB 30.221 30.221 30.477 -0.256 RESID 83 (R): H 8.728 8.728 8.579 0.149 RESID 84 (S): N 114.678 114.678 109.584 5.094 RESID 84 (S): C 172.869 172.869 173.030 -0.161 RESID 84 (S): CA 56.834 56.834 56.955 -0.121 RESID 84 (S): CB 65.191 65.191 66.102 -0.911 RESID 84 (S): H 7.821 7.821 7.897 -0.076 RESID 85 (I): N 122.996 122.996 118.627 4.369 RESID 85 (I): C 175.521 175.521 175.011 0.510 RESID 85 (I): CA 60.235 60.235 59.858 0.377 RESID 85 (I): CB 38.136 38.136 39.523 -1.387 RESID 85 (I): H 8.232 8.232 8.243 -0.011 RESID 86 (V): N 121.845 121.845 118.140 3.705 RESID 86 (V): HA 4.310 4.310 4.392 -0.082 RESID 86 (V): C 174.818 174.818 174.086 0.732 RESID 86 (V): CA 59.738 59.738 59.614 0.124 RESID 86 (V): CB 34.221 34.221 35.138 -0.917 RESID 86 (V): H 8.495 8.495 8.364 0.131 RESID 87 (Y): N 125.020 125.020 120.705 4.315 RESID 87 (Y): HA 4.319 4.319 5.128 -0.809 RESID 87 (Y): C 173.808 173.808 175.809 -2.001 RESID 87 (Y): CA 57.465 57.465 57.334 0.131 RESID 87 (Y): CB 41.480 41.480 39.425 2.055 RESID 87 (Y): H 8.488 8.488 8.393 0.096 RESID 88 (S): N 110.681 110.681 115.175 -4.494 RESID 88 (S): HA 5.414 5.414 4.981 0.433 RESID 88 (S): C 174.693 174.693 173.427 1.266 RESID 88 (S): CA 56.113 56.113 55.995 0.117 RESID 88 (S): CB 66.309 66.309 66.186 0.123 RESID 88 (S): H 8.718 8.718 9.151 -0.433 RESID 89 (L): N 119.612 119.612 121.889 -2.277 RESID 89 (L): HA 4.927 4.927 4.237 0.690 RESID 89 (L): C 179.031 179.031 177.936 1.095 RESID 89 (L): CA 55.325 55.325 55.790 -0.465 RESID 89 (L): CB 41.720 41.720 42.375 -0.655 RESID 89 (L): H 9.034 9.034 8.492 0.542 RESID 90 (Y): N 120.540 120.540 123.248 -2.708 RESID 90 (Y): HA 4.622 4.622 4.146 0.476 RESID 90 (Y): CA 61.712 61.712 60.755 0.957 RESID 90 (Y): H 8.075 8.075 8.317 -0.242 RESID 93 (H): C 177.850 177.850 177.503 0.347 RESID 94 (V): N 120.211 120.211 119.251 0.960 RESID 94 (V): HA 3.501 3.501 3.785 -0.284 RESID 94 (V): C 176.785 176.785 177.500 -0.715 RESID 94 (V): CA 66.666 66.666 65.939 0.727 RESID 94 (V): CB 31.637 31.637 31.154 0.483 RESID 94 (V): H 8.164 8.164 7.951 0.213 RESID 95 (A): N 119.221 119.221 119.782 -0.561 RESID 95 (A): HA 3.790 3.790 4.060 -0.270 RESID 95 (A): C 177.979 177.979 179.768 -1.789 RESID 95 (A): CA 55.479 55.479 55.120 0.359 RESID 95 (A): CB 18.110 18.110 18.177 -0.067 RESID 95 (A): H 6.942 6.942 7.389 -0.447 RESID 96 (Q): N 115.416 115.416 119.613 -4.197 RESID 96 (Q): HA 4.035 4.035 4.109 -0.074 RESID 96 (Q): C 177.993 177.993 178.331 -0.338 RESID 96 (Q): CA 58.842 58.842 58.522 0.320 RESID 96 (Q): CB 28.029 28.029 28.259 -0.230 RESID 96 (Q): H 7.795 7.795 7.939 -0.144 RESID 97 (L): N 120.758 120.758 120.240 0.518 RESID 97 (L): HA 3.849 3.849 4.114 -0.265 RESID 97 (L): C 177.974 177.974 179.403 -1.429 RESID 97 (L): CA 59.282 59.282 58.319 0.964 RESID 97 (L): CB 41.046 41.046 41.596 -0.550 RESID 97 (L): H 8.197 8.197 7.904 0.293 RESID 98 (L): N 117.567 117.567 119.806 -2.239 RESID 98 (L): HA 3.830 3.830 3.907 -0.077 RESID 98 (L): C 178.219 178.219 179.114 -0.895 RESID 98 (L): CA 57.730 57.730 58.138 -0.408 RESID 98 (L): CB 41.862 41.862 41.128 0.734 RESID 98 (L): H 7.660 7.660 8.233 -0.573 RESID 99 (D): N 118.607 118.607 120.327 -1.720 RESID 99 (D): HA 4.109 4.109 4.402 -0.293 RESID 99 (D): C 179.382 179.382 179.175 0.207 RESID 99 (D): CA 58.035 58.035 57.782 0.253 RESID 99 (D): CB 39.839 39.839 40.088 -0.249 RESID 99 (D): H 8.295 8.295 8.469 -0.174 RESID 100 (E): N 117.542 117.542 120.115 -2.573 RESID 100 (E): HA 3.849 3.849 4.227 -0.378 RESID 100 (E): C 179.389 179.389 179.750 -0.361 RESID 100 (E): CA 58.023 58.023 59.191 -1.168 RESID 100 (E): CB 29.029 29.029 29.925 -0.896 RESID 100 (E): H 8.334 8.334 8.012 0.322 RESID 101 (A): N 122.890 122.890 124.332 -1.442 RESID 101 (A): HA 3.998 3.998 4.151 -0.153 RESID 101 (A): C 180.184 180.184 179.576 0.608 RESID 101 (A): CA 55.520 55.520 55.469 0.051 RESID 101 (A): CB 17.619 17.619 18.486 -0.867 RESID 101 (A): H 8.550 8.550 8.357 0.193 RESID 102 (I): N 119.952 119.952 118.601 1.351 RESID 102 (I): HA 3.589 3.589 3.761 -0.172 RESID 102 (I): C 178.114 178.114 177.698 0.416 RESID 102 (I): CA 65.376 65.376 64.898 0.478 RESID 102 (I): CB 38.029 38.029 37.019 1.010 RESID 102 (I): H 8.493 8.493 8.596 -0.103 RESID 103 (Y): N 120.625 120.625 122.301 -1.676 RESID 103 (Y): HA 4.171 4.171 4.082 0.089 RESID 103 (Y): C 179.772 179.772 178.225 1.547 RESID 103 (Y): CA 60.724 60.724 61.818 -1.094 RESID 103 (Y): CB 37.500 37.500 38.110 -0.610 RESID 103 (Y): H 8.520 8.520 8.256 0.264 RESID 104 (H): N 117.456 117.456 116.613 0.843 RESID 104 (H): HA 4.425 4.425 4.148 0.277 RESID 104 (H): C 176.377 176.377 176.792 -0.415 RESID 104 (H): CA 60.043 60.043 60.167 -0.124 RESID 104 (H): CB 29.029 29.029 29.876 -0.847 RESID 104 (H): H 8.622 8.622 8.798 -0.176 RESID 105 (S): N 113.596 113.596 113.315 0.281 RESID 105 (S): C 176.712 176.712 176.565 0.147 RESID 105 (S): CA 61.852 61.852 60.271 1.581 RESID 105 (S): CB 63.550 63.550 63.815 -0.265 RESID 105 (S): H 7.900 7.900 7.978 -0.078 RESID 106 (E): N 119.022 119.022 122.267 -3.245 RESID 106 (E): HA 4.013 4.013 3.562 0.451 RESID 106 (E): C 177.902 177.902 177.260 0.642 RESID 106 (E): CA 58.031 58.031 58.277 -0.246 RESID 106 (E): CB 29.279 29.279 29.500 -0.221 RESID 106 (E): H 8.181 8.181 8.326 -0.145 RESID 107 (H): N 116.482 116.482 115.964 0.518 RESID 107 (H): HA 4.407 4.407 4.248 0.159 RESID 107 (H): C 175.575 175.575 174.783 0.792 RESID 107 (H): CA 57.343 57.343 56.859 0.484 RESID 107 (H): CB 28.580 28.580 30.167 -1.587 RESID 107 (H): H 7.770 7.770 7.586 0.184 RESID 108 (L): N 120.346 120.346 120.638 -0.292 RESID 108 (L): HA 4.054 4.054 4.537 -0.483 RESID 108 (L): C 177.404 177.404 174.416 2.988 RESID 108 (L): CA 55.991 55.991 55.685 0.306 RESID 108 (L): CB 42.030 42.030 43.330 -1.300 RESID 108 (L): H 7.682 7.682 7.491 0.191 RESID 109 (H): N 117.222 117.222 119.929 -2.707 RESID 109 (H): HA 4.054 4.054 4.618 -0.564 RESID 109 (H): C 174.606 174.606 174.272 0.334 RESID 109 (H): CA 56.029 56.029 55.621 0.408 RESID 109 (H): CB 28.517 28.517 29.441 -0.924 RESID 109 (H): H 8.030 8.030 8.249 -0.219 RESID 110 (L): N 121.114 121.114 122.057 -0.943 RESID 110 (L): HA 4.298 4.298 4.233 0.065 RESID 110 (L): C 178.028 178.028 177.684 0.344 RESID 110 (L): CA 55.574 55.574 56.311 -0.737 RESID 110 (L): CB 42.076 42.076 42.254 -0.178 RESID 110 (L): H 7.973 7.973 8.356 -0.383 RESID 111 (G): N 108.631 108.631 106.865 1.766 RESID 111 (G): C 174.606 174.606 173.374 1.232 RESID 111 (G): CA 45.580 45.580 44.391 1.189 RESID 111 (G): H 8.255 8.255 7.927 0.328 RESID 112 (L): N 121.022 121.022 122.821 -1.799 RESID 112 (L): HA 4.359 4.359 4.888 -0.529 RESID 112 (L): C 177.701 177.701 177.083 0.618 RESID 112 (L): CA 55.476 55.476 54.303 1.173 RESID 112 (L): CB 41.899 41.899 44.323 -2.424 RESID 112 (L): H 7.981 7.981 7.914 0.067 RESID 113 (S): N 115.471 115.471 121.541 -6.070 RESID 113 (S): HA 4.432 4.432 4.278 0.154 RESID 113 (S): C 174.381 174.381 174.529 -0.148 RESID 113 (S): CA 58.527 58.527 59.603 -1.076 RESID 113 (S): CB 63.593 63.593 63.493 0.099 RESID 113 (S): H 8.215 8.215 8.787 -0.572 RESID 114 (D): N 121.696 121.696 121.022 0.674 RESID 114 (D): HA 4.427 4.427 4.431 -0.004 RESID 114 (D): C 175.958 175.958 175.507 0.451 RESID 114 (D): CA 54.213 54.213 54.251 -0.038 RESID 114 (D): CB 41.030 41.030 40.485 0.545 RESID 114 (D): H 8.203 8.203 8.254 -0.051 RESID 115 (R): N 120.088 120.088 120.823 -0.735 RESID 115 (R): HA 4.272 4.272 4.101 0.171 RESID 115 (R): C 175.792 175.792 175.373 0.419 RESID 115 (R): CA 55.735 55.735 57.039 -1.304 RESID 115 (R): CB 30.586 30.586 28.820 1.766 RESID 115 (R): H 8.016 8.016 8.441 -0.425 RESID 116 (H): N 120.597 120.597 125.016 -4.419 RESID 116 (H): CA 53.697 53.697 57.365 -3.668 RESID 116 (H): CB 29.299 29.299 29.742 -0.443 RESID 116 (H): H 8.385 8.385 8.384 0.001 RESID 117 (P): HA 4.482 4.482 4.576 -0.094 RESID 117 (P): C 177.090 177.090 176.288 0.802 RESID 117 (P): CA 63.177 63.177 63.553 -0.376 RESID 117 (P): CB 31.820 31.820 32.347 -0.527 RESID 118 (S): N 116.220 116.220 116.456 -0.236 RESID 118 (S): HA 4.465 4.465 4.523 -0.058 RESID 118 (S): C 174.287 174.287 174.336 -0.049 RESID 118 (S): CA 58.110 58.110 58.372 -0.262 RESID 118 (S): CB 63.750 63.750 63.805 -0.055 RESID 118 (S): H 8.487 8.487 8.581 -0.094 RESID 119 (A): N 126.082 126.082 125.066 1.016 RESID 119 (A): HA 4.439 4.439 4.443 -0.004 RESID 119 (A): C 176.879 176.879 178.860 -1.981 RESID 119 (A): CA 52.449 52.449 52.249 0.200 RESID 119 (A): CB 19.483 19.483 19.390 0.093 RESID 119 (A): H 8.295 8.295 7.880 0.415 N HA C CA CB H RESID 4 (G): 0.354 ----- 0.627 -0.145 ----- -0.304 RESID 5 (V): 0.923 -0.185 0.784 1.183 -0.868 0.522 RESID 6 (E): -1.065 0.041 0.459 -0.346 0.004 -0.094 RESID 7 (G): 2.299 ----- 0.783 1.036 ----- 0.638 RESID 8 (R): -0.316 0.422 1.327 -0.286 0.851 -0.333 RESID 9 (N): 0.013 -0.314 -1.802 0.329 -0.438 0.246 RESID 10 (R): 0.485 0.545 ----- -2.474 0.404 -0.274 RESID 11 (P): ----- -0.047 0.131 0.241 -0.491 ----- RESID 12 (S): -2.039 -0.003 0.243 0.104 -0.936 0.199 RESID 13 (A): 5.868 -0.084 ----- -1.730 0.857 -0.508 RESID 14 (P): ----- ----- -0.124 0.017 -0.067 ----- RESID 15 (L): -1.449 -0.209 -2.126 -2.247 1.748 -0.229 RESID 16 (D): 0.843 0.346 -2.484 -4.921 1.906 -0.878 RESID 17 (S): 0.310 -0.069 0.736 1.013 ----- 0.362 RESID 18 (Q): 1.392 0.169 0.464 -0.659 -0.598 0.086 RESID 19 (A): 2.074 0.158 1.216 -0.430 0.699 -0.404 RESID 20 (A): -1.846 0.175 -0.204 0.405 -0.131 1.095 RESID 21 (A): -2.055 0.159 0.705 -0.004 0.065 -0.275 RESID 22 (Q): 0.552 0.148 0.834 -0.315 -0.725 -0.847 RESID 23 (V): 1.538 0.230 -0.166 -0.020 -0.235 0.378 RESID 24 (A): -1.027 0.208 -0.995 0.420 -1.295 0.077 RESID 25 (S): -1.076 -0.011 0.486 0.993 -0.072 -0.476 RESID 26 (T): 1.942 0.337 -1.185 1.190 0.202 0.048 RESID 27 (L): -2.499 -0.548 -1.004 0.185 0.998 -0.614 RESID 28 (Q): -4.194 -0.195 0.808 -0.336 -0.798 0.247 RESID 29 (A): -4.164 0.002 -1.738 -1.181 0.441 -0.565 RESID 30 (L): -4.034 0.021 -2.530 -1.908 1.848 -0.554 RESID 31 (A): 0.336 0.139 -1.588 -2.257 -0.702 -0.184 RESID 32 (T): 2.984 0.903 ----- -4.298 1.110 0.787 RESID 33 (P): ----- 0.265 -0.692 0.768 -0.558 ----- RESID 34 (S): -2.902 -0.187 -0.038 -0.791 -0.115 -0.137 RESID 35 (R): -1.391 -0.078 -0.620 2.156 -0.694 -0.191 RESID 36 (L): -2.677 0.076 1.413 -0.073 0.062 0.261 RESID 37 (M): 2.001 -0.149 -0.785 2.249 0.733 0.251 RESID 38 (I): -0.887 -0.636 -1.583 1.250 1.343 -0.215 RESID 39 (L): -4.363 -0.081 -0.135 -0.361 0.174 0.079 RESID 40 (T): -8.839 0.072 1.102 -1.283 -0.276 -0.280 RESID 41 (Q): 2.025 -0.048 -0.520 -0.862 -1.071 0.031 RESID 42 (L): -4.857 ----- -0.600 -1.580 -0.464 -0.277 RESID 43 (R): 0.775 0.008 -0.810 -0.567 -0.482 -0.609 RESID 44 (N): -0.711 0.144 -1.462 -0.878 -0.067 -0.216 RESID 45 (G): 2.590 ----- ----- -1.142 ----- -1.016 RESID 46 (P): ----- ----- 3.004 -0.247 0.345 ----- RESID 47 (L): 2.108 0.127 ----- -0.051 4.667 -0.073 RESID 48 (P): ----- ----- 0.200 -1.032 1.292 ----- RESID 49 (V): -6.483 -0.047 -1.008 -0.542 0.127 0.951 RESID 50 (T): 1.090 0.237 0.489 -1.377 -0.246 -0.108 RESID 51 (D): -2.146 -0.157 -4.186 -0.806 0.545 -1.366 RESID 52 (L): 1.615 0.011 -1.773 0.431 0.092 -0.298 RESID 53 (A): -3.203 -0.126 -0.841 0.332 -0.239 0.265 RESID 54 (E): -3.513 0.011 0.295 -0.215 0.131 -0.422 RESID 55 (A): -0.770 -0.018 1.035 -0.053 -1.282 0.184 RESID 56 (I): -2.391 ----- -1.399 -0.768 -0.640 -0.415 RESID 57 (G): -0.341 ----- -0.911 0.953 ----- -0.672 RESID 58 (M): 1.568 -0.042 -0.892 -2.420 6.551 -0.395 RESID 59 (E): 4.050 -0.056 2.342 0.663 -0.378 0.625 RESID 60 (Q): -0.307 0.192 0.428 2.244 0.389 0.224 RESID 61 (S): 0.429 ----- 0.593 0.185 ----- 0.478 RESID 62 (A): 1.900 0.217 0.987 -0.388 0.442 -0.341 RESID 63 (V): -0.056 ----- -0.120 0.448 0.039 0.543 RESID 64 (S): -0.636 0.079 0.114 -0.013 -0.014 0.344 RESID 65 (H): -2.557 0.086 0.552 -0.218 -0.168 -0.406 RESID 66 (Q): -3.524 -0.002 0.714 -1.234 ----- -0.131 RESID 67 (L): -2.047 0.023 -0.323 -0.007 -0.517 0.130 RESID 68 (R): 1.068 0.101 0.083 -0.300 -0.416 -0.238 RESID 69 (V): -0.597 0.009 0.591 -0.025 0.377 -0.398 RESID 70 (L): -1.958 -0.022 0.211 -0.410 0.706 0.340 RESID 71 (R): 2.540 -0.084 2.008 0.211 0.667 0.535 RESID 72 (N): 4.609 ----- -0.762 0.335 -0.352 0.314 RESID 73 (L): -0.727 0.191 -1.422 -1.343 1.051 0.324 RESID 74 (G): 1.779 ----- -1.397 0.950 ----- -0.326 RESID 75 (L): -6.775 ----- 1.849 -0.074 1.297 0.036 RESID 76 (V): -0.287 -0.336 -0.127 -2.064 0.355 -0.246 RESID 77 (V): -0.759 0.827 -0.368 -0.555 ----- -0.152 RESID 78 (G): 0.886 ----- -0.740 0.302 ----- -0.022 RESID 79 (D): -0.053 -0.131 -0.609 0.052 -0.759 -0.194 RESID 80 (R): 0.308 0.012 -0.205 0.701 -0.155 -0.044 RESID 81 (A): -0.504 -0.182 -0.178 0.740 -0.466 0.331 RESID 82 (G): 0.307 ----- -1.276 -0.940 ----- -0.152 RESID 83 (R): 3.055 0.229 -0.377 -1.517 -0.256 0.149 RESID 84 (S): 5.094 ----- -0.161 -0.121 -0.911 -0.076 RESID 85 (I): 4.369 ----- 0.510 0.377 -1.387 -0.011 RESID 86 (V): 3.705 -0.082 0.732 0.124 -0.917 0.131 RESID 87 (Y): 4.315 -0.809 -2.001 0.131 2.055 0.096 RESID 88 (S): -4.494 0.433 1.266 0.117 0.123 -0.433 RESID 89 (L): -2.277 0.690 1.095 -0.465 -0.655 0.542 RESID 90 (Y): -2.708 0.476 ----- 0.957 ----- -0.242 RESID 93 (H): ----- ----- 0.347 ----- ----- ----- RESID 94 (V): 0.960 -0.284 -0.715 0.727 0.483 0.213 RESID 95 (A): -0.561 -0.270 -1.789 0.359 -0.067 -0.447 RESID 96 (Q): -4.197 -0.074 -0.338 0.320 -0.230 -0.144 RESID 97 (L): 0.518 -0.265 -1.429 0.964 -0.550 0.293 RESID 98 (L): -2.239 -0.077 -0.895 -0.408 0.734 -0.573 RESID 99 (D): -1.720 -0.293 0.207 0.253 -0.249 -0.174 RESID 100 (E): -2.573 -0.378 -0.361 -1.168 -0.896 0.322 RESID 101 (A): -1.442 -0.153 0.608 0.051 -0.867 0.193 RESID 102 (I): 1.351 -0.172 0.416 0.478 1.010 -0.103 RESID 103 (Y): -1.676 0.089 1.547 -1.094 -0.610 0.264 RESID 104 (H): 0.843 0.277 -0.415 -0.124 -0.847 -0.176 RESID 105 (S): 0.281 ----- 0.147 1.581 -0.265 -0.078 RESID 106 (E): -3.245 0.451 0.642 -0.246 -0.221 -0.145 RESID 107 (H): 0.518 0.159 0.792 0.484 -1.587 0.184 RESID 108 (L): -0.292 -0.483 2.988 0.306 -1.300 0.191 RESID 109 (H): -2.707 -0.564 0.334 0.408 -0.924 -0.219 RESID 110 (L): -0.943 0.065 0.344 -0.737 -0.178 -0.383 RESID 111 (G): 1.766 ----- 1.232 1.189 ----- 0.328 RESID 112 (L): -1.799 -0.529 0.618 1.173 -2.424 0.067 RESID 113 (S): -6.070 0.154 -0.148 -1.076 0.099 -0.572 RESID 114 (D): 0.674 -0.004 0.451 -0.038 0.545 -0.051 RESID 115 (R): -0.735 0.171 0.419 -1.304 1.766 -0.425 RESID 116 (H): -4.419 ----- ----- -3.668 -0.443 0.001 RESID 117 (P): ----- -0.094 0.802 -0.376 -0.527 ----- RESID 118 (S): -0.236 -0.058 -0.049 -0.262 -0.055 -0.094 RESID 119 (A): 1.016 -0.004 -1.981 0.200 0.093 0.415 DATA CS_STAT_INFO N RMS: 2.652 ppm Count: 107 Average Difference: 0.508 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 108 Average Difference: -0.037 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 108 Average Difference: 0.095 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 114 Average Difference: 0.233 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 101 Average Difference: -0.044 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 107 Average Difference: 0.055 +/- 0.403 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 175.616 -0.440 RESID 3 (H): CA 55.900 55.900 56.860 -0.960 RESID 3 (H): CB 30.029 30.029 30.673 -0.644 RESID 4 (G): N 110.613 110.613 107.978 2.635 RESID 4 (G): C 174.068 174.068 172.563 1.505 RESID 4 (G): CA 45.141 45.141 45.191 -0.050 RESID 4 (G): H 8.500 8.500 8.271 0.229 RESID 5 (V): N 119.318 119.318 119.895 -0.577 RESID 5 (V): HA 4.128 4.128 4.644 -0.516 RESID 5 (V): C 176.361 176.361 175.287 1.074 RESID 5 (V): CA 61.987 61.987 59.704 2.283 RESID 5 (V): CB 32.635 32.635 34.556 -1.921 RESID 5 (V): H 8.094 8.094 8.025 0.069 RESID 6 (E): N 124.369 124.369 120.890 3.479 RESID 6 (E): HA 4.288 4.288 4.593 -0.305 RESID 6 (E): C 177.012 177.012 176.427 0.585 RESID 6 (E): CA 56.699 56.699 55.875 0.824 RESID 6 (E): CB 30.029 30.029 30.752 -0.723 RESID 6 (E): H 8.545 8.545 8.476 0.069 RESID 7 (G): N 109.747 109.747 111.275 -1.528 RESID 7 (G): C 174.117 174.117 174.371 -0.254 RESID 7 (G): CA 45.568 45.568 44.560 1.008 RESID 7 (G): H 8.352 8.352 8.558 -0.206 RESID 8 (R): N 120.059 120.059 120.389 -0.330 RESID 8 (R): HA 4.342 4.342 4.244 0.098 RESID 8 (R): C 176.016 176.016 176.307 -0.291 RESID 8 (R): CA 55.833 55.833 56.440 -0.607 RESID 8 (R): CB 30.444 30.444 30.766 -0.322 RESID 8 (R): H 8.084 8.084 7.605 0.479 RESID 9 (N): N 119.379 119.379 122.429 -3.050 RESID 9 (N): HA 4.332 4.332 4.785 -0.453 RESID 9 (N): C 174.667 174.667 173.923 0.744 RESID 9 (N): CA 53.441 53.441 53.187 0.255 RESID 9 (N): CB 38.480 38.480 39.163 -0.683 RESID 9 (N): H 8.411 8.411 8.530 -0.119 RESID 10 (R): N 121.700 121.700 115.915 5.785 RESID 10 (R): HA 4.649 4.649 4.172 0.477 RESID 10 (R): CA 53.147 53.147 56.081 -2.934 RESID 10 (R): CB 30.197 30.197 27.863 2.334 RESID 10 (R): H 8.138 8.138 8.724 -0.586 RESID 11 (P): HA 4.443 4.443 4.572 -0.129 RESID 11 (P): C 176.815 176.815 176.577 0.238 RESID 11 (P): CA 63.177 63.177 62.686 0.491 RESID 11 (P): CB 31.820 31.820 30.525 1.295 RESID 12 (S): N 116.291 116.291 117.564 -1.273 RESID 12 (S): HA 4.418 4.418 4.401 0.017 RESID 12 (S): C 173.702 173.702 174.277 -0.575 RESID 12 (S): CA 58.031 58.031 58.864 -0.833 RESID 12 (S): CB 64.032 64.032 64.012 0.020 RESID 12 (S): H 8.325 8.325 7.842 0.483 RESID 13 (A): N 126.862 126.862 125.821 1.041 RESID 13 (A): HA 4.388 4.388 4.624 -0.236 RESID 13 (A): CA 50.458 50.458 51.075 -0.617 RESID 13 (A): CB 18.257 18.257 19.192 -0.935 RESID 13 (A): H 8.166 8.166 8.400 -0.234 RESID 14 (P): C 176.368 176.368 176.870 -0.502 RESID 14 (P): CA 62.937 62.937 62.443 0.494 RESID 14 (P): CB 32.022 32.022 32.347 -0.325 RESID 15 (L): N 120.969 120.969 117.775 3.194 RESID 15 (L): HA 4.258 4.258 4.608 -0.350 RESID 15 (L): C 176.124 176.124 176.571 -0.447 RESID 15 (L): CA 54.527 54.527 54.947 -0.420 RESID 15 (L): CB 43.418 43.418 41.344 2.074 RESID 15 (L): H 7.875 7.875 8.254 -0.379 RESID 16 (D): N 121.780 121.780 121.292 0.488 RESID 16 (D): HA 4.593 4.593 4.701 -0.108 RESID 16 (D): C 176.208 176.208 178.233 -2.025 RESID 16 (D): CA 52.468 52.468 56.593 -4.125 RESID 16 (D): CB 41.629 41.629 40.530 1.099 RESID 16 (D): H 7.850 7.850 8.387 -0.537 RESID 17 (S): N 114.435 114.435 115.666 -1.231 RESID 17 (S): HA 4.120 4.120 4.136 -0.016 RESID 17 (S): C 177.207 177.207 176.495 0.712 RESID 17 (S): CA 62.322 62.322 61.132 1.190 RESID 17 (S): H 8.658 8.658 8.315 0.343 RESID 18 (Q): N 122.403 122.403 121.249 1.154 RESID 18 (Q): HA 4.197 4.197 4.022 0.175 RESID 18 (Q): C 178.715 178.715 178.071 0.644 RESID 18 (Q): CA 58.113 58.113 58.781 -0.668 RESID 18 (Q): CB 28.040 28.040 28.561 -0.521 RESID 18 (Q): H 8.140 8.140 8.264 -0.124 RESID 19 (A): N 124.743 124.743 122.268 2.475 RESID 19 (A): HA 4.176 4.176 4.060 0.116 RESID 19 (A): C 180.616 180.616 179.467 1.149 RESID 19 (A): CA 54.605 54.605 54.893 -0.288 RESID 19 (A): CB 19.028 19.028 18.125 0.903 RESID 19 (A): H 8.455 8.455 7.790 0.665 RESID 20 (A): N 119.089 119.089 120.985 -1.896 RESID 20 (A): HA 4.179 4.179 3.991 0.188 RESID 20 (A): C 179.239 179.239 179.439 -0.200 RESID 20 (A): CA 55.271 55.271 54.941 0.330 RESID 20 (A): CB 18.192 18.192 18.272 -0.080 RESID 20 (A): H 8.993 8.993 7.943 1.050 RESID 21 (A): N 119.226 119.226 120.974 -1.748 RESID 21 (A): HA 4.060 4.060 3.915 0.145 RESID 21 (A): C 180.230 180.230 180.026 0.204 RESID 21 (A): CA 55.143 55.143 55.128 0.015 RESID 21 (A): CB 18.028 18.028 18.111 -0.083 RESID 21 (A): H 7.724 7.724 8.015 -0.291 RESID 22 (Q): N 119.310 119.310 118.321 0.989 RESID 22 (Q): HA 4.129 4.129 3.959 0.170 RESID 22 (Q): C 179.319 179.319 178.642 0.677 RESID 22 (Q): CA 58.762 58.762 58.967 -0.204 RESID 22 (Q): CB 28.029 28.029 28.778 -0.749 RESID 22 (Q): H 7.638 7.638 8.394 -0.756 RESID 23 (V): N 121.565 121.565 119.739 1.826 RESID 23 (V): HA 3.966 3.966 3.680 0.286 RESID 23 (V): C 178.026 178.026 178.035 -0.009 RESID 23 (V): CA 66.142 66.142 66.042 0.100 RESID 23 (V): CB 30.966 30.966 31.049 -0.083 RESID 23 (V): H 8.442 8.442 8.247 0.195 RESID 24 (A): N 121.400 121.400 122.281 -0.881 RESID 24 (A): HA 4.096 4.096 3.958 0.138 RESID 24 (A): C 178.758 178.758 180.085 -1.327 RESID 24 (A): CA 55.915 55.915 55.513 0.402 RESID 24 (A): CB 16.650 16.650 18.181 -1.532 RESID 24 (A): H 8.495 8.495 8.670 -0.175 RESID 25 (S): N 112.138 112.138 114.644 -2.506 RESID 25 (S): HA 4.093 4.093 4.147 -0.054 RESID 25 (S): C 177.271 177.271 176.767 0.504 RESID 25 (S): CA 62.166 62.166 62.311 -0.145 RESID 25 (S): CB 63.032 63.032 62.643 0.389 RESID 25 (S): H 7.936 7.936 8.140 -0.204 RESID 26 (T): N 119.701 119.701 119.459 0.242 RESID 26 (T): HA 4.380 4.380 4.035 0.345 RESID 26 (T): C 175.456 175.456 176.589 -1.133 RESID 26 (T): CA 67.129 67.129 67.084 0.045 RESID 26 (T): CB 68.800 68.800 68.742 0.058 RESID 26 (T): H 7.775 7.775 7.740 0.035 RESID 27 (L): N 119.270 119.270 120.530 -1.260 RESID 27 (L): HA 3.563 3.563 4.068 -0.505 RESID 27 (L): C 178.390 178.390 179.104 -0.714 RESID 27 (L): CA 57.669 57.669 57.294 0.375 RESID 27 (L): CB 42.030 42.030 41.383 0.647 RESID 27 (L): H 8.006 8.006 8.292 -0.286 RESID 28 (Q): N 115.843 115.843 119.864 -4.021 RESID 28 (Q): HA 3.804 3.804 4.047 -0.243 RESID 28 (Q): C 178.657 178.657 177.909 0.748 RESID 28 (Q): CA 58.712 58.712 58.825 -0.113 RESID 28 (Q): CB 28.029 28.029 28.927 -0.898 RESID 28 (Q): H 8.485 8.485 8.069 0.416 RESID 29 (A): N 118.779 118.779 122.187 -3.408 RESID 29 (A): HA 4.008 4.008 4.045 -0.037 RESID 29 (A): C 178.259 178.259 179.776 -1.517 RESID 29 (A): CA 53.962 53.962 54.634 -0.672 RESID 29 (A): CB 18.738 18.738 18.676 0.062 RESID 29 (A): H 7.432 7.432 7.799 -0.367 RESID 30 (L): N 113.442 113.442 117.556 -4.114 RESID 30 (L): HA 3.996 3.996 3.879 0.117 RESID 30 (L): C 175.924 175.924 177.659 -1.735 RESID 30 (L): CA 55.564 55.564 56.924 -1.360 RESID 30 (L): CB 42.266 42.266 41.655 0.611 RESID 30 (L): H 7.311 7.311 7.737 -0.426 RESID 31 (A): N 119.563 119.563 119.892 -0.329 RESID 31 (A): HA 4.172 4.172 4.115 0.057 RESID 31 (A): C 176.316 176.316 176.364 -0.048 RESID 31 (A): CA 51.656 51.656 52.941 -1.285 RESID 31 (A): CB 18.077 18.077 19.160 -1.083 RESID 31 (A): H 7.223 7.223 7.203 0.020 RESID 32 (T): N 114.613 114.613 111.370 3.243 RESID 32 (T): HA 4.950 4.950 4.171 0.779 RESID 32 (T): CA 58.129 58.129 62.975 -4.846 RESID 32 (T): CB 69.098 69.098 68.556 0.542 RESID 32 (T): H 8.399 8.399 8.123 0.276 RESID 33 (P): HA 4.438 4.438 4.140 0.298 RESID 33 (P): C 178.207 178.207 178.537 -0.330 RESID 33 (P): CA 66.905 66.905 66.221 0.684 RESID 33 (P): CB 31.264 31.264 31.386 -0.122 RESID 34 (S): N 110.767 110.767 112.905 -2.138 RESID 34 (S): HA 4.026 4.026 4.144 -0.118 RESID 34 (S): C 176.742 176.742 176.852 -0.110 RESID 34 (S): CA 61.782 61.782 61.580 0.203 RESID 34 (S): CB 62.432 62.432 62.002 0.430 RESID 34 (S): H 8.407 8.407 8.390 0.017 RESID 35 (R): N 120.135 120.135 120.666 -0.531 RESID 35 (R): HA 4.054 4.054 4.212 -0.158 RESID 35 (R): C 178.283 178.283 178.657 -0.374 RESID 35 (R): CA 60.532 60.532 58.486 2.046 RESID 35 (R): CB 28.953 28.953 29.886 -0.933 RESID 35 (R): H 7.341 7.341 7.700 -0.359 RESID 36 (L): N 118.454 118.454 122.807 -4.353 RESID 36 (L): HA 4.054 4.054 4.174 -0.120 RESID 36 (L): C 180.643 180.643 178.945 1.698 RESID 36 (L): CA 57.809 57.809 58.055 -0.246 RESID 36 (L): CB 41.778 41.778 41.684 0.094 RESID 36 (L): H 8.226 8.226 8.173 0.053 RESID 37 (M): N 121.073 121.073 117.140 3.933 RESID 37 (M): HA 3.928 3.928 4.140 -0.212 RESID 37 (M): C 177.671 177.671 178.826 -1.155 RESID 37 (M): CA 60.613 60.613 59.335 1.278 RESID 37 (M): CB 33.128 33.128 32.106 1.022 RESID 37 (M): H 8.447 8.447 8.070 0.377 RESID 38 (I): N 118.239 118.239 121.110 -2.871 RESID 38 (I): HA 3.440 3.440 3.730 -0.290 RESID 38 (I): C 177.092 177.092 178.537 -1.445 RESID 38 (I): CA 65.675 65.675 65.156 0.520 RESID 38 (I): CB 38.255 38.255 37.720 0.535 RESID 38 (I): H 7.763 7.763 7.827 -0.064 RESID 39 (L): N 116.073 116.073 120.778 -4.705 RESID 39 (L): HA 3.826 3.826 3.969 -0.143 RESID 39 (L): C 178.941 178.941 178.416 0.525 RESID 39 (L): CA 58.031 58.031 58.683 -0.652 RESID 39 (L): CB 41.780 41.780 41.947 -0.167 RESID 39 (L): H 8.538 8.538 8.300 0.238 RESID 40 (T): N 106.678 106.678 116.211 -9.533 RESID 40 (T): HA 3.932 3.932 3.908 0.024 RESID 40 (T): C 177.747 177.747 176.857 0.890 RESID 40 (T): CA 65.536 65.536 67.194 -1.658 RESID 40 (T): CB 68.360 68.360 68.290 0.071 RESID 40 (T): H 8.086 8.086 8.397 -0.311 RESID 41 (Q): N 122.344 122.344 120.456 1.888 RESID 41 (Q): HA 4.006 4.006 4.039 -0.033 RESID 41 (Q): C 178.348 178.348 178.631 -0.283 RESID 41 (Q): CA 57.925 57.925 59.008 -1.083 RESID 41 (Q): CB 27.520 27.520 28.354 -0.834 RESID 41 (Q): H 7.593 7.593 7.958 -0.365 RESID 42 (L): N 116.302 116.302 119.389 -3.087 RESID 42 (L): C 178.418 178.418 180.024 -1.606 RESID 42 (L): CA 55.531 55.531 57.320 -1.789 RESID 42 (L): CB 41.349 41.349 41.894 -0.545 RESID 42 (L): H 7.570 7.570 7.775 -0.205 RESID 43 (R): N 119.954 119.954 119.458 0.496 RESID 43 (R): HA 3.915 3.915 3.997 -0.082 RESID 43 (R): C 177.205 177.205 178.784 -1.579 RESID 43 (R): CA 58.704 58.704 59.125 -0.421 RESID 43 (R): CB 29.443 29.443 30.001 -0.558 RESID 43 (R): H 7.612 7.612 8.424 -0.812 RESID 44 (N): N 114.682 114.682 117.031 -2.349 RESID 44 (N): HA 4.760 4.760 4.553 0.207 RESID 44 (N): C 174.507 174.507 175.398 -0.891 RESID 44 (N): CA 53.953 53.953 54.899 -0.946 RESID 44 (N): CB 39.030 39.030 39.559 -0.529 RESID 44 (N): H 7.567 7.567 8.036 -0.469 RESID 45 (G): N 109.113 109.113 106.851 2.262 RESID 45 (G): CA 44.268 44.268 44.537 -0.269 RESID 45 (G): H 7.361 7.361 7.459 -0.098 RESID 46 (P): C 178.412 178.412 176.320 2.092 RESID 46 (P): CA 62.580 62.580 62.769 -0.189 RESID 46 (P): CB 33.129 33.129 31.997 1.132 RESID 47 (L): N 120.363 120.363 118.168 2.195 RESID 47 (L): HA 5.031 5.031 4.816 0.215 RESID 47 (L): CA 52.550 52.550 52.694 -0.144 RESID 47 (L): CB 48.210 48.210 42.693 5.517 RESID 47 (L): H 8.252 8.252 7.954 0.298 RESID 48 (P): C 177.313 177.313 178.123 -0.810 RESID 48 (P): CA 61.835 61.835 62.592 -0.756 RESID 48 (P): CB 32.383 32.383 32.862 -0.479 RESID 49 (V): N 119.384 119.384 117.344 2.040 RESID 49 (V): HA 3.607 3.607 3.770 -0.163 RESID 49 (V): C 176.710 176.710 177.886 -1.176 RESID 49 (V): CA 66.188 66.188 66.138 0.050 RESID 49 (V): CB 31.581 31.581 31.056 0.525 RESID 49 (V): H 9.074 9.074 8.531 0.543 RESID 50 (T): N 111.293 111.293 115.714 -4.421 RESID 50 (T): HA 4.181 4.181 4.061 0.120 RESID 50 (T): C 176.717 176.717 176.630 0.087 RESID 50 (T): CA 65.063 65.063 66.917 -1.854 RESID 50 (T): CB 68.032 68.032 67.703 0.329 RESID 50 (T): H 7.848 7.848 8.354 -0.506 RESID 51 (D): N 120.138 120.138 122.031 -1.893 RESID 51 (D): HA 4.205 4.205 4.472 -0.267 RESID 51 (D): C 174.723 174.723 178.363 -3.640 RESID 51 (D): CA 56.781 56.781 56.816 -0.035 RESID 51 (D): CB 41.111 41.111 40.527 0.584 RESID 51 (D): H 7.108 7.108 8.358 -1.250 RESID 52 (L): N 121.089 121.089 121.395 -0.306 RESID 52 (L): HA 3.985 3.985 4.100 -0.115 RESID 52 (L): C 177.089 177.089 178.446 -1.357 RESID 52 (L): CA 58.161 58.161 58.028 0.133 RESID 52 (L): CB 41.780 41.780 41.163 0.618 RESID 52 (L): H 7.943 7.943 8.006 -0.063 RESID 53 (A): N 119.237 119.237 120.857 -1.620 RESID 53 (A): HA 3.872 3.872 4.109 -0.237 RESID 53 (A): C 179.466 179.466 180.165 -0.699 RESID 53 (A): CA 55.663 55.663 55.084 0.579 RESID 53 (A): CB 17.619 17.619 18.058 -0.439 RESID 53 (A): H 8.480 8.480 8.535 -0.055 RESID 54 (E): N 115.655 115.655 119.742 -4.087 RESID 54 (E): HA 4.054 4.054 4.048 0.006 RESID 54 (E): C 179.073 179.073 178.420 0.653 RESID 54 (E): CA 58.827 58.827 58.776 0.051 RESID 54 (E): CB 29.400 29.400 29.692 -0.291 RESID 54 (E): H 7.705 7.705 7.915 -0.210 RESID 55 (A): N 120.276 120.276 121.318 -1.042 RESID 55 (A): HA 4.137 4.137 4.201 -0.064 RESID 55 (A): C 179.771 179.771 177.837 1.934 RESID 55 (A): CA 54.661 54.661 54.255 0.406 RESID 55 (A): CB 18.235 18.235 20.270 -2.035 RESID 55 (A): H 7.928 7.928 7.952 -0.024 RESID 56 (I): N 107.195 107.195 116.034 -8.839 RESID 56 (I): C 176.053 176.053 173.658 2.395 RESID 56 (I): CA 60.551 60.551 61.565 -1.014 RESID 56 (I): CB 38.497 38.497 38.058 0.439 RESID 56 (I): H 7.507 7.507 8.188 -0.681 RESID 57 (G): N 111.108 111.108 112.808 -1.700 RESID 57 (G): C 174.421 174.421 174.480 -0.059 RESID 57 (G): CA 46.960 46.960 46.208 0.752 RESID 57 (G): H 7.757 7.757 7.924 -0.167 RESID 58 (M): N 118.089 118.089 118.453 -0.364 RESID 58 (M): HA 3.933 3.933 4.010 -0.077 RESID 58 (M): C 174.157 174.157 174.892 -0.735 RESID 58 (M): CA 54.091 54.091 56.596 -2.505 RESID 58 (M): CB 38.062 38.062 31.610 6.452 RESID 58 (M): H 7.659 7.659 7.572 0.087 RESID 59 (E): N 121.656 121.656 118.321 3.335 RESID 59 (E): HA 4.340 4.340 4.492 -0.152 RESID 59 (E): C 178.355 178.355 175.907 2.448 RESID 59 (E): CA 56.643 56.643 55.898 0.745 RESID 59 (E): CB 30.029 30.029 30.940 -0.911 RESID 59 (E): H 8.523 8.523 8.053 0.470 RESID 60 (Q): N 123.686 123.686 123.306 0.380 RESID 60 (Q): HA 4.214 4.214 4.150 0.064 RESID 60 (Q): C 177.961 177.961 176.993 0.968 RESID 60 (Q): CA 60.616 60.616 58.038 2.579 RESID 60 (Q): CB 29.015 29.015 28.698 0.317 RESID 60 (Q): H 9.009 9.009 8.764 0.245 RESID 61 (S): N 115.101 115.101 116.172 -1.071 RESID 61 (S): C 176.801 176.801 176.264 0.537 RESID 61 (S): CA 61.213 61.213 60.794 0.419 RESID 61 (S): H 8.964 8.964 8.324 0.640 RESID 62 (A): N 126.069 126.069 123.798 2.271 RESID 62 (A): HA 4.351 4.351 4.171 0.180 RESID 62 (A): C 180.635 180.635 179.781 0.854 RESID 62 (A): CA 54.258 54.258 54.681 -0.423 RESID 62 (A): CB 18.623 18.623 18.314 0.309 RESID 62 (A): H 7.103 7.103 8.233 -1.130 RESID 63 (V): N 119.252 119.252 119.086 0.166 RESID 63 (V): C 177.842 177.842 177.914 -0.072 RESID 63 (V): CA 66.798 66.798 66.691 0.107 RESID 63 (V): CB 31.264 31.264 31.617 -0.353 RESID 63 (V): H 7.971 7.971 7.414 0.557 RESID 64 (S): N 115.494 115.494 115.507 -0.013 RESID 64 (S): HA 4.034 4.034 3.914 0.120 RESID 64 (S): C 176.835 176.835 176.696 0.139 RESID 64 (S): CA 62.400 62.400 62.265 0.135 RESID 64 (S): CB 62.752 62.752 62.804 -0.052 RESID 64 (S): H 8.743 8.743 8.229 0.514 RESID 65 (H): N 120.010 120.010 122.721 -2.711 RESID 65 (H): HA 4.360 4.360 4.327 0.033 RESID 65 (H): C 177.731 177.731 177.545 0.186 RESID 65 (H): CA 59.998 59.998 60.390 -0.392 RESID 65 (H): CB 29.934 29.934 30.187 -0.253 RESID 65 (H): H 7.804 7.804 8.139 -0.335 RESID 66 (Q): N 115.590 115.590 118.360 -2.770 RESID 66 (Q): HA 4.035 4.035 4.078 -0.043 RESID 66 (Q): C 179.055 179.055 178.573 0.482 RESID 66 (Q): CA 57.530 57.530 58.517 -0.987 RESID 66 (Q): H 7.751 7.751 8.194 -0.443 RESID 67 (L): N 118.746 118.746 121.672 -2.926 RESID 67 (L): HA 3.947 3.947 3.922 0.025 RESID 67 (L): C 178.334 178.334 178.355 -0.021 RESID 67 (L): CA 57.846 57.846 58.092 -0.246 RESID 67 (L): CB 41.103 41.103 41.770 -0.667 RESID 67 (L): H 8.648 8.648 8.589 0.059 RESID 68 (R): N 119.610 119.610 119.319 0.291 RESID 68 (R): HA 3.943 3.943 3.891 0.052 RESID 68 (R): C 178.807 178.807 178.585 0.222 RESID 68 (R): CA 59.377 59.377 59.657 -0.281 RESID 68 (R): CB 29.475 29.475 29.997 -0.522 RESID 68 (R): H 7.607 7.607 7.849 -0.242 RESID 69 (V): N 119.719 119.719 119.910 -0.191 RESID 69 (V): HA 3.633 3.633 3.612 0.021 RESID 69 (V): C 178.690 178.690 178.110 0.580 RESID 69 (V): CA 66.454 66.454 66.679 -0.225 RESID 69 (V): CB 31.779 31.779 31.597 0.182 RESID 69 (V): H 7.259 7.259 7.710 -0.451 RESID 70 (L): N 117.532 117.532 118.957 -1.425 RESID 70 (L): HA 3.948 3.948 3.893 0.055 RESID 70 (L): C 179.144 179.144 178.981 0.163 RESID 70 (L): CA 57.750 57.750 58.001 -0.251 RESID 70 (L): CB 41.860 41.860 41.245 0.615 RESID 70 (L): H 8.375 8.375 8.402 -0.027 RESID 71 (R): N 122.498 122.498 119.857 2.641 RESID 71 (R): HA 3.931 3.931 3.990 -0.059 RESID 71 (R): C 180.499 180.499 178.751 1.748 RESID 71 (R): CA 58.777 58.777 59.428 -0.652 RESID 71 (R): CB 30.155 30.155 30.023 0.132 RESID 71 (R): H 8.822 8.822 8.465 0.357 RESID 72 (N): N 121.816 121.816 118.132 3.684 RESID 72 (N): C 177.170 177.170 177.359 -0.189 RESID 72 (N): CA 55.777 55.777 55.578 0.199 RESID 72 (N): CB 37.734 37.734 38.208 -0.474 RESID 72 (N): H 8.144 8.144 7.744 0.400 RESID 73 (L): N 117.044 117.044 118.321 -1.277 RESID 73 (L): HA 4.345 4.345 4.269 0.076 RESID 73 (L): C 176.984 176.984 178.150 -1.166 RESID 73 (L): CA 55.125 55.125 56.164 -1.039 RESID 73 (L): CB 43.269 43.269 42.503 0.766 RESID 73 (L): H 7.804 7.804 7.647 0.157 RESID 74 (G): N 106.621 106.621 104.910 1.711 RESID 74 (G): C 173.266 173.266 174.754 -1.488 RESID 74 (G): CA 46.022 46.022 45.224 0.798 RESID 74 (G): H 7.851 7.851 8.363 -0.512 RESID 75 (L): N 114.582 114.582 119.304 -4.722 RESID 75 (L): C 177.562 177.562 176.445 1.117 RESID 75 (L): CA 56.031 56.031 55.656 0.375 RESID 75 (L): CB 44.444 44.444 43.011 1.433 RESID 75 (L): H 7.808 7.808 8.085 -0.277 RESID 76 (V): N 110.980 110.980 112.806 -1.826 RESID 76 (V): HA 4.527 4.527 4.689 -0.163 RESID 76 (V): C 173.922 173.922 174.120 -0.198 RESID 76 (V): CA 57.943 57.943 60.518 -2.575 RESID 76 (V): CB 36.029 36.029 35.562 0.467 RESID 76 (V): H 7.079 7.079 7.365 -0.286 RESID 77 (V): N 118.619 118.619 120.775 -2.156 RESID 77 (V): HA 5.302 5.302 4.455 0.847 RESID 77 (V): C 174.041 174.041 174.309 -0.268 RESID 77 (V): CA 59.999 59.999 60.599 -0.600 RESID 77 (V): H 9.024 9.024 9.206 -0.182 RESID 78 (G): N 109.451 109.451 110.113 -0.662 RESID 78 (G): C 172.225 172.225 172.901 -0.676 RESID 78 (G): CA 44.462 44.462 44.208 0.254 RESID 78 (G): H 8.265 8.265 8.385 -0.120 RESID 79 (D): N 122.826 122.826 124.159 -1.333 RESID 79 (D): HA 4.746 4.746 4.744 0.002 RESID 79 (D): C 174.817 174.817 175.185 -0.368 RESID 79 (D): CA 53.111 53.111 53.415 -0.304 RESID 79 (D): CB 43.655 43.655 42.915 0.740 RESID 79 (D): H 8.479 8.479 8.614 -0.135 RESID 80 (R): N 122.613 122.613 126.392 -3.779 RESID 80 (R): HA 4.412 4.412 4.144 0.268 RESID 80 (R): C 175.546 175.546 174.917 0.629 RESID 80 (R): CA 56.318 56.318 56.369 -0.051 RESID 80 (R): CB 30.376 30.376 30.909 -0.533 RESID 80 (R): H 8.580 8.580 8.714 -0.134 RESID 81 (A): N 129.263 129.263 130.016 -0.753 RESID 81 (A): HA 4.452 4.452 4.679 -0.227 RESID 81 (A): C 177.126 177.126 176.721 0.405 RESID 81 (A): CA 51.620 51.620 51.190 0.430 RESID 81 (A): CB 19.260 19.260 21.248 -1.988 RESID 81 (A): H 8.396 8.396 8.919 -0.523 RESID 82 (G): N 112.739 112.739 110.822 1.917 RESID 82 (G): C 174.856 174.856 175.019 -0.163 RESID 82 (G): CA 46.392 46.392 46.921 -0.529 RESID 82 (G): H 8.641 8.641 8.598 0.043 RESID 83 (R): N 124.780 124.780 123.626 1.154 RESID 83 (R): HA 4.323 4.323 4.601 -0.278 RESID 83 (R): C 176.339 176.339 175.079 1.260 RESID 83 (R): CA 56.690 56.690 55.797 0.893 RESID 83 (R): CB 30.221 30.221 30.939 -0.718 RESID 83 (R): H 8.728 8.728 8.595 0.133 RESID 84 (S): N 114.678 114.678 115.031 -0.353 RESID 84 (S): C 172.869 172.869 171.776 1.093 RESID 84 (S): CA 56.834 56.834 57.978 -1.144 RESID 84 (S): CB 65.191 65.191 66.829 -1.638 RESID 84 (S): H 7.821 7.821 8.383 -0.562 RESID 85 (I): N 122.996 122.996 122.877 0.119 RESID 85 (I): C 175.521 175.521 174.123 1.398 RESID 85 (I): CA 60.235 60.235 58.484 1.751 RESID 85 (I): CB 38.136 38.136 41.622 -3.486 RESID 85 (I): H 8.232 8.232 8.297 -0.065 RESID 86 (V): N 121.845 121.845 118.226 3.619 RESID 86 (V): HA 4.310 4.310 4.373 -0.063 RESID 86 (V): C 174.818 174.818 173.804 1.014 RESID 86 (V): CA 59.738 59.738 59.558 0.180 RESID 86 (V): CB 34.221 34.221 34.638 -0.417 RESID 86 (V): H 8.495 8.495 8.219 0.276 RESID 87 (Y): N 125.020 125.020 122.033 2.987 RESID 87 (Y): HA 4.319 4.319 5.149 -0.830 RESID 87 (Y): C 173.808 173.808 175.825 -2.017 RESID 87 (Y): CA 57.465 57.465 57.203 0.262 RESID 87 (Y): CB 41.480 41.480 40.061 1.419 RESID 87 (Y): H 8.488 8.488 8.348 0.140 RESID 88 (S): N 110.681 110.681 114.856 -4.175 RESID 88 (S): HA 5.414 5.414 4.903 0.511 RESID 88 (S): C 174.693 174.693 173.087 1.606 RESID 88 (S): CA 56.113 56.113 57.264 -1.151 RESID 88 (S): CB 66.309 66.309 67.202 -0.893 RESID 88 (S): H 8.718 8.718 9.293 -0.575 RESID 89 (L): N 119.612 119.612 122.579 -2.967 RESID 89 (L): HA 4.927 4.927 4.245 0.682 RESID 89 (L): C 179.031 179.031 177.792 1.239 RESID 89 (L): CA 55.325 55.325 55.971 -0.646 RESID 89 (L): CB 41.720 41.720 42.277 -0.557 RESID 89 (L): H 9.034 9.034 8.538 0.496 RESID 90 (Y): N 120.540 120.540 123.625 -3.085 RESID 90 (Y): HA 4.622 4.622 4.172 0.450 RESID 90 (Y): CA 61.712 61.712 60.965 0.747 RESID 90 (Y): H 8.075 8.075 8.338 -0.263 RESID 93 (H): C 177.850 177.850 177.764 0.086 RESID 94 (V): N 120.211 120.211 115.419 4.792 RESID 94 (V): HA 3.501 3.501 3.708 -0.207 RESID 94 (V): C 176.785 176.785 177.308 -0.523 RESID 94 (V): CA 66.666 66.666 65.521 1.145 RESID 94 (V): CB 31.637 31.637 31.212 0.425 RESID 94 (V): H 8.164 8.164 8.008 0.156 RESID 95 (A): N 119.221 119.221 122.099 -2.878 RESID 95 (A): HA 3.790 3.790 3.914 -0.124 RESID 95 (A): C 177.979 177.979 179.603 -1.624 RESID 95 (A): CA 55.479 55.479 55.118 0.361 RESID 95 (A): CB 18.110 18.110 17.996 0.114 RESID 95 (A): H 6.942 6.942 7.925 -0.983 RESID 96 (Q): N 115.416 115.416 119.036 -3.620 RESID 96 (Q): HA 4.035 4.035 4.077 -0.042 RESID 96 (Q): C 177.993 177.993 178.298 -0.305 RESID 96 (Q): CA 58.842 58.842 58.546 0.296 RESID 96 (Q): CB 28.029 28.029 28.496 -0.467 RESID 96 (Q): H 7.795 7.795 8.173 -0.378 RESID 97 (L): N 120.758 120.758 121.574 -0.816 RESID 97 (L): HA 3.849 3.849 4.074 -0.225 RESID 97 (L): C 177.974 177.974 178.722 -0.748 RESID 97 (L): CA 59.282 59.282 58.245 1.038 RESID 97 (L): CB 41.046 41.046 41.820 -0.774 RESID 97 (L): H 8.197 8.197 7.825 0.372 RESID 98 (L): N 117.567 117.567 119.032 -1.465 RESID 98 (L): HA 3.830 3.830 3.998 -0.168 RESID 98 (L): C 178.219 178.219 179.267 -1.048 RESID 98 (L): CA 57.730 57.730 58.258 -0.528 RESID 98 (L): CB 41.862 41.862 40.221 1.641 RESID 98 (L): H 7.660 7.660 8.274 -0.614 RESID 99 (D): N 118.607 118.607 120.222 -1.615 RESID 99 (D): HA 4.109 4.109 4.356 -0.247 RESID 99 (D): C 179.382 179.382 178.912 0.470 RESID 99 (D): CA 58.035 58.035 57.843 0.192 RESID 99 (D): CB 39.839 39.839 40.600 -0.761 RESID 99 (D): H 8.295 8.295 8.282 0.013 RESID 100 (E): N 117.542 117.542 119.864 -2.322 RESID 100 (E): HA 3.849 3.849 4.195 -0.346 RESID 100 (E): C 179.389 179.389 178.991 0.398 RESID 100 (E): CA 58.023 58.023 59.286 -1.263 RESID 100 (E): CB 29.029 29.029 29.353 -0.324 RESID 100 (E): H 8.334 8.334 8.024 0.310 RESID 101 (A): N 122.890 122.890 122.944 -0.054 RESID 101 (A): HA 3.998 3.998 4.119 -0.121 RESID 101 (A): C 180.184 180.184 179.724 0.460 RESID 101 (A): CA 55.520 55.520 55.481 0.039 RESID 101 (A): CB 17.619 17.619 18.482 -0.863 RESID 101 (A): H 8.550 8.550 8.130 0.420 RESID 102 (I): N 119.952 119.952 118.827 1.125 RESID 102 (I): HA 3.589 3.589 3.754 -0.165 RESID 102 (I): C 178.114 178.114 177.715 0.399 RESID 102 (I): CA 65.376 65.376 65.013 0.363 RESID 102 (I): CB 38.029 38.029 37.048 0.980 RESID 102 (I): H 8.493 8.493 8.665 -0.172 RESID 103 (Y): N 120.625 120.625 121.743 -1.118 RESID 103 (Y): HA 4.171 4.171 4.112 0.059 RESID 103 (Y): C 179.772 179.772 177.954 1.818 RESID 103 (Y): CA 60.724 60.724 61.906 -1.182 RESID 103 (Y): CB 37.500 37.500 38.350 -0.850 RESID 103 (Y): H 8.520 8.520 8.401 0.119 RESID 104 (H): N 117.456 117.456 118.472 -1.016 RESID 104 (H): HA 4.425 4.425 4.216 0.209 RESID 104 (H): C 176.377 176.377 177.327 -0.950 RESID 104 (H): CA 60.043 60.043 59.150 0.893 RESID 104 (H): CB 29.029 29.029 29.726 -0.697 RESID 104 (H): H 8.622 8.622 8.880 -0.258 RESID 105 (S): N 113.596 113.596 113.584 0.012 RESID 105 (S): C 176.712 176.712 176.335 0.377 RESID 105 (S): CA 61.852 61.852 60.455 1.397 RESID 105 (S): CB 63.550 63.550 63.321 0.229 RESID 105 (S): H 7.900 7.900 7.957 -0.057 RESID 106 (E): N 119.022 119.022 120.416 -1.394 RESID 106 (E): HA 4.013 4.013 3.939 0.074 RESID 106 (E): C 177.902 177.902 178.093 -0.191 RESID 106 (E): CA 58.031 58.031 58.614 -0.583 RESID 106 (E): CB 29.279 29.279 29.713 -0.434 RESID 106 (E): H 8.181 8.181 8.097 0.084 RESID 107 (H): N 116.482 116.482 118.012 -1.530 RESID 107 (H): HA 4.407 4.407 4.152 0.255 RESID 107 (H): C 175.575 175.575 175.903 -0.328 RESID 107 (H): CA 57.343 57.343 58.320 -0.977 RESID 107 (H): CB 28.580 28.580 30.009 -1.429 RESID 107 (H): H 7.770 7.770 7.697 0.073 RESID 108 (L): N 120.346 120.346 115.345 5.001 RESID 108 (L): HA 4.054 4.054 4.431 -0.377 RESID 108 (L): C 177.404 177.404 175.078 2.326 RESID 108 (L): CA 55.991 55.991 54.055 1.936 RESID 108 (L): CB 42.030 42.030 43.451 -1.421 RESID 108 (L): H 7.682 7.682 7.776 -0.094 RESID 109 (H): N 117.222 117.222 113.486 3.736 RESID 109 (H): HA 4.054 4.054 4.719 -0.665 RESID 109 (H): C 174.606 174.606 175.946 -1.340 RESID 109 (H): CA 56.029 56.029 55.081 0.948 RESID 109 (H): CB 28.517 28.517 30.908 -2.391 RESID 109 (H): H 8.030 8.030 7.662 0.368 RESID 110 (L): N 121.114 121.114 122.963 -1.849 RESID 110 (L): HA 4.298 4.298 4.050 0.248 RESID 110 (L): C 178.028 178.028 178.468 -0.440 RESID 110 (L): CA 55.574 55.574 56.224 -0.649 RESID 110 (L): CB 42.076 42.076 40.779 1.297 RESID 110 (L): H 7.973 7.973 8.965 -0.992 RESID 111 (G): N 108.631 108.631 106.827 1.804 RESID 111 (G): C 174.606 174.606 175.231 -0.625 RESID 111 (G): CA 45.580 45.580 45.802 -0.222 RESID 111 (G): H 8.255 8.255 8.415 -0.160 RESID 112 (L): N 121.022 121.022 120.560 0.462 RESID 112 (L): HA 4.359 4.359 4.298 0.061 RESID 112 (L): C 177.701 177.701 177.810 -0.109 RESID 112 (L): CA 55.476 55.476 54.830 0.646 RESID 112 (L): CB 41.899 41.899 41.835 0.064 RESID 112 (L): H 7.981 7.981 7.525 0.456 RESID 113 (S): N 115.471 115.471 113.819 1.652 RESID 113 (S): HA 4.432 4.432 4.358 0.074 RESID 113 (S): C 174.381 174.381 173.592 0.789 RESID 113 (S): CA 58.527 58.527 58.704 -0.177 RESID 113 (S): CB 63.593 63.593 62.694 0.899 RESID 113 (S): H 8.215 8.215 8.062 0.153 RESID 114 (D): N 121.696 121.696 121.149 0.547 RESID 114 (D): HA 4.427 4.427 4.785 -0.358 RESID 114 (D): C 175.958 175.958 175.621 0.337 RESID 114 (D): CA 54.213 54.213 53.706 0.507 RESID 114 (D): CB 41.030 41.030 40.170 0.860 RESID 114 (D): H 8.203 8.203 8.393 -0.190 RESID 115 (R): N 120.088 120.088 120.340 -0.252 RESID 115 (R): HA 4.272 4.272 4.346 -0.074 RESID 115 (R): C 175.792 175.792 176.428 -0.636 RESID 115 (R): CA 55.735 55.735 56.727 -0.992 RESID 115 (R): CB 30.586 30.586 30.662 -0.076 RESID 115 (R): H 8.016 8.016 8.125 -0.109 RESID 116 (H): N 120.597 120.597 124.274 -3.677 RESID 116 (H): CA 53.697 53.697 56.521 -2.824 RESID 116 (H): CB 29.299 29.299 30.172 -0.873 RESID 116 (H): H 8.385 8.385 8.621 -0.236 RESID 117 (P): HA 4.482 4.482 4.497 -0.015 RESID 117 (P): C 177.090 177.090 176.081 1.009 RESID 117 (P): CA 63.177 63.177 63.304 -0.127 RESID 117 (P): CB 31.820 31.820 32.573 -0.753 RESID 118 (S): N 116.220 116.220 117.557 -1.337 RESID 118 (S): HA 4.465 4.465 4.340 0.125 RESID 118 (S): C 174.287 174.287 176.145 -1.858 RESID 118 (S): CA 58.110 58.110 59.636 -1.526 RESID 118 (S): CB 63.750 63.750 63.517 0.233 RESID 118 (S): H 8.487 8.487 8.316 0.171 RESID 119 (A): N 126.082 126.082 124.199 1.883 RESID 119 (A): HA 4.439 4.439 4.276 0.163 RESID 119 (A): C 176.879 176.879 178.471 -1.592 RESID 119 (A): CA 52.449 52.449 52.527 -0.078 RESID 119 (A): CB 19.483 19.483 18.503 0.980 RESID 119 (A): H 8.295 8.295 8.156 0.139 N HA C CA CB H RESID 4 (G): 2.635 ----- 1.505 -0.050 ----- 0.229 RESID 5 (V): -0.577 -0.516 1.074 2.283 -1.921 0.069 RESID 6 (E): 3.479 -0.305 0.585 0.824 -0.723 0.069 RESID 7 (G): -1.528 ----- -0.254 1.008 ----- -0.206 RESID 8 (R): -0.330 0.098 -0.291 -0.607 -0.322 0.479 RESID 9 (N): -3.050 -0.453 0.744 0.255 -0.683 -0.119 RESID 10 (R): 5.785 0.477 ----- -2.934 2.334 -0.586 RESID 11 (P): ----- -0.129 0.238 0.491 1.295 ----- RESID 12 (S): -1.273 0.017 -0.575 -0.833 0.020 0.483 RESID 13 (A): 1.041 -0.236 ----- -0.617 -0.935 -0.234 RESID 14 (P): ----- ----- -0.502 0.494 -0.325 ----- RESID 15 (L): 3.194 -0.350 -0.447 -0.420 2.074 -0.379 RESID 16 (D): 0.488 -0.108 -2.025 -4.125 1.099 -0.537 RESID 17 (S): -1.231 -0.016 0.712 1.190 ----- 0.343 RESID 18 (Q): 1.154 0.175 0.644 -0.668 -0.521 -0.124 RESID 19 (A): 2.475 0.116 1.149 -0.288 0.903 0.665 RESID 20 (A): -1.896 0.188 -0.200 0.330 -0.080 1.050 RESID 21 (A): -1.748 0.145 0.204 0.015 -0.083 -0.291 RESID 22 (Q): 0.989 0.170 0.677 -0.204 -0.749 -0.756 RESID 23 (V): 1.826 0.286 -0.009 0.100 -0.083 0.195 RESID 24 (A): -0.881 0.138 -1.327 0.402 -1.532 -0.175 RESID 25 (S): -2.506 -0.054 0.504 -0.145 0.389 -0.204 RESID 26 (T): 0.242 0.345 -1.133 0.045 0.058 0.035 RESID 27 (L): -1.260 -0.505 -0.714 0.375 0.647 -0.286 RESID 28 (Q): -4.021 -0.243 0.748 -0.113 -0.898 0.416 RESID 29 (A): -3.408 -0.037 -1.517 -0.672 0.062 -0.367 RESID 30 (L): -4.114 0.117 -1.735 -1.360 0.611 -0.426 RESID 31 (A): -0.329 0.057 -0.048 -1.285 -1.083 0.020 RESID 32 (T): 3.243 0.779 ----- -4.846 0.542 0.276 RESID 33 (P): ----- 0.298 -0.330 0.684 -0.122 ----- RESID 34 (S): -2.138 -0.118 -0.110 0.203 0.430 0.017 RESID 35 (R): -0.531 -0.158 -0.374 2.046 -0.933 -0.359 RESID 36 (L): -4.353 -0.120 1.698 -0.246 0.094 0.053 RESID 37 (M): 3.933 -0.212 -1.155 1.278 1.022 0.377 RESID 38 (I): -2.871 -0.290 -1.445 0.520 0.535 -0.064 RESID 39 (L): -4.705 -0.143 0.525 -0.652 -0.167 0.238 RESID 40 (T): -9.533 0.024 0.890 -1.658 0.071 -0.311 RESID 41 (Q): 1.888 -0.033 -0.283 -1.083 -0.834 -0.365 RESID 42 (L): -3.087 ----- -1.606 -1.789 -0.545 -0.205 RESID 43 (R): 0.496 -0.082 -1.579 -0.421 -0.558 -0.812 RESID 44 (N): -2.349 0.207 -0.891 -0.946 -0.529 -0.469 RESID 45 (G): 2.262 ----- ----- -0.269 ----- -0.098 RESID 46 (P): ----- ----- 2.092 -0.189 1.132 ----- RESID 47 (L): 2.195 0.215 ----- -0.144 5.517 0.298 RESID 48 (P): ----- ----- -0.810 -0.756 -0.479 ----- RESID 49 (V): 2.040 -0.163 -1.176 0.050 0.525 0.543 RESID 50 (T): -4.421 0.120 0.087 -1.854 0.329 -0.506 RESID 51 (D): -1.893 -0.267 -3.640 -0.035 0.584 -1.250 RESID 52 (L): -0.306 -0.115 -1.357 0.133 0.618 -0.063 RESID 53 (A): -1.620 -0.237 -0.699 0.579 -0.439 -0.055 RESID 54 (E): -4.087 0.006 0.653 0.051 -0.291 -0.210 RESID 55 (A): -1.042 -0.064 1.934 0.406 -2.035 -0.024 RESID 56 (I): -8.839 ----- 2.395 -1.014 0.439 -0.681 RESID 57 (G): -1.700 ----- -0.059 0.752 ----- -0.167 RESID 58 (M): -0.364 -0.077 -0.735 -2.505 6.452 0.087 RESID 59 (E): 3.335 -0.152 2.448 0.745 -0.911 0.470 RESID 60 (Q): 0.380 0.064 0.968 2.579 0.317 0.245 RESID 61 (S): -1.071 ----- 0.537 0.419 ----- 0.640 RESID 62 (A): 2.271 0.180 0.854 -0.423 0.309 -1.130 RESID 63 (V): 0.166 ----- -0.072 0.107 -0.353 0.557 RESID 64 (S): -0.013 0.120 0.139 0.135 -0.052 0.514 RESID 65 (H): -2.711 0.033 0.186 -0.392 -0.253 -0.335 RESID 66 (Q): -2.770 -0.043 0.482 -0.987 ----- -0.443 RESID 67 (L): -2.926 0.025 -0.021 -0.246 -0.667 0.059 RESID 68 (R): 0.291 0.052 0.222 -0.281 -0.522 -0.242 RESID 69 (V): -0.191 0.021 0.580 -0.225 0.182 -0.451 RESID 70 (L): -1.425 0.055 0.163 -0.251 0.615 -0.027 RESID 71 (R): 2.641 -0.059 1.748 -0.652 0.132 0.357 RESID 72 (N): 3.684 ----- -0.189 0.199 -0.474 0.400 RESID 73 (L): -1.277 0.076 -1.166 -1.039 0.766 0.157 RESID 74 (G): 1.711 ----- -1.488 0.798 ----- -0.512 RESID 75 (L): -4.722 ----- 1.117 0.375 1.433 -0.277 RESID 76 (V): -1.826 -0.163 -0.198 -2.575 0.467 -0.286 RESID 77 (V): -2.156 0.847 -0.268 -0.600 ----- -0.182 RESID 78 (G): -0.662 ----- -0.676 0.254 ----- -0.120 RESID 79 (D): -1.333 0.002 -0.368 -0.304 0.740 -0.135 RESID 80 (R): -3.779 0.268 0.629 -0.051 -0.533 -0.134 RESID 81 (A): -0.753 -0.227 0.405 0.430 -1.988 -0.523 RESID 82 (G): 1.917 ----- -0.163 -0.529 ----- 0.043 RESID 83 (R): 1.154 -0.278 1.260 0.893 -0.718 0.133 RESID 84 (S): -0.353 ----- 1.093 -1.144 -1.638 -0.562 RESID 85 (I): 0.119 ----- 1.398 1.751 -3.486 -0.065 RESID 86 (V): 3.619 -0.063 1.014 0.180 -0.417 0.276 RESID 87 (Y): 2.987 -0.830 -2.017 0.262 1.419 0.140 RESID 88 (S): -4.175 0.511 1.606 -1.151 -0.893 -0.575 RESID 89 (L): -2.967 0.682 1.239 -0.646 -0.557 0.496 RESID 90 (Y): -3.085 0.450 ----- 0.747 ----- -0.263 RESID 93 (H): ----- ----- 0.086 ----- ----- ----- RESID 94 (V): 4.792 -0.207 -0.523 1.145 0.425 0.156 RESID 95 (A): -2.878 -0.124 -1.624 0.361 0.114 -0.983 RESID 96 (Q): -3.620 -0.042 -0.305 0.296 -0.467 -0.378 RESID 97 (L): -0.816 -0.225 -0.748 1.038 -0.774 0.372 RESID 98 (L): -1.465 -0.168 -1.048 -0.528 1.641 -0.614 RESID 99 (D): -1.615 -0.247 0.470 0.192 -0.761 0.013 RESID 100 (E): -2.322 -0.346 0.398 -1.263 -0.324 0.310 RESID 101 (A): -0.054 -0.121 0.460 0.039 -0.863 0.420 RESID 102 (I): 1.125 -0.165 0.399 0.363 0.980 -0.172 RESID 103 (Y): -1.118 0.059 1.818 -1.182 -0.850 0.119 RESID 104 (H): -1.016 0.209 -0.950 0.893 -0.697 -0.258 RESID 105 (S): 0.012 ----- 0.377 1.397 0.229 -0.057 RESID 106 (E): -1.394 0.074 -0.191 -0.583 -0.434 0.084 RESID 107 (H): -1.530 0.255 -0.328 -0.977 -1.429 0.073 RESID 108 (L): 5.001 -0.377 2.326 1.936 -1.421 -0.094 RESID 109 (H): 3.736 -0.665 -1.340 0.948 -2.391 0.368 RESID 110 (L): -1.849 0.248 -0.440 -0.649 1.297 -0.992 RESID 111 (G): 1.804 ----- -0.625 -0.222 ----- -0.160 RESID 112 (L): 0.462 0.061 -0.109 0.646 0.064 0.456 RESID 113 (S): 1.652 0.074 0.789 -0.177 0.899 0.153 RESID 114 (D): 0.547 -0.358 0.337 0.507 0.860 -0.190 RESID 115 (R): -0.252 -0.074 -0.636 -0.992 -0.076 -0.109 RESID 116 (H): -3.677 ----- ----- -2.824 -0.873 -0.236 RESID 117 (P): ----- -0.015 1.009 -0.127 -0.753 ----- RESID 118 (S): -1.337 0.125 -1.858 -1.526 0.233 0.171 RESID 119 (A): 1.883 0.163 -1.592 -0.078 0.980 0.139 DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 107 Average Difference: 0.565 +/- 2.669 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 108 Average Difference: 0.012 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 108 Average Difference: 0.007 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 114 Average Difference: 0.194 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 101 Average Difference: 0.012 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 107 Average Difference: 0.071 +/- 0.402 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 176.949 -1.773 RESID 3 (H): CA 55.900 55.900 56.763 -0.863 RESID 3 (H): CB 30.029 30.029 30.620 -0.591 RESID 4 (G): N 110.613 110.613 107.866 2.747 RESID 4 (G): C 174.068 174.068 175.072 -1.004 RESID 4 (G): CA 45.141 45.141 44.527 0.614 RESID 4 (G): H 8.500 8.500 8.243 0.257 RESID 5 (V): N 119.318 119.318 123.896 -4.578 RESID 5 (V): HA 4.128 4.128 3.779 0.349 RESID 5 (V): C 176.361 176.361 177.489 -1.128 RESID 5 (V): CA 61.987 61.987 64.516 -2.529 RESID 5 (V): CB 32.635 32.635 32.184 0.451 RESID 5 (V): H 8.094 8.094 8.438 -0.344 RESID 6 (E): N 124.369 124.369 120.386 3.983 RESID 6 (E): HA 4.288 4.288 4.277 0.011 RESID 6 (E): C 177.012 177.012 176.197 0.815 RESID 6 (E): CA 56.699 56.699 55.481 1.218 RESID 6 (E): CB 30.029 30.029 27.780 2.248 RESID 6 (E): H 8.545 8.545 8.493 0.052 RESID 7 (G): N 109.747 109.747 108.558 1.189 RESID 7 (G): C 174.117 174.117 174.386 -0.269 RESID 7 (G): CA 45.568 45.568 44.812 0.756 RESID 7 (G): H 8.352 8.352 7.764 0.588 RESID 8 (R): N 120.059 120.059 121.682 -1.623 RESID 8 (R): HA 4.342 4.342 4.370 -0.028 RESID 8 (R): C 176.016 176.016 175.811 0.205 RESID 8 (R): CA 55.833 55.833 55.825 0.008 RESID 8 (R): CB 30.444 30.444 31.168 -0.724 RESID 8 (R): H 8.084 8.084 8.314 -0.230 RESID 9 (N): N 119.379 119.379 119.960 -0.581 RESID 9 (N): HA 4.332 4.332 4.709 -0.377 RESID 9 (N): C 174.667 174.667 175.128 -0.461 RESID 9 (N): CA 53.441 53.441 53.686 -0.245 RESID 9 (N): CB 38.480 38.480 39.044 -0.564 RESID 9 (N): H 8.411 8.411 8.519 -0.108 RESID 10 (R): N 121.700 121.700 120.700 1.000 RESID 10 (R): HA 4.649 4.649 4.602 0.047 RESID 10 (R): CA 53.147 53.147 54.618 -1.471 RESID 10 (R): CB 30.197 30.197 29.619 0.578 RESID 10 (R): H 8.138 8.138 8.341 -0.203 RESID 11 (P): HA 4.443 4.443 4.532 -0.089 RESID 11 (P): C 176.815 176.815 176.569 0.246 RESID 11 (P): CA 63.177 63.177 62.624 0.553 RESID 11 (P): CB 31.820 31.820 32.400 -0.580 RESID 12 (S): N 116.291 116.291 116.983 -0.692 RESID 12 (S): HA 4.418 4.418 4.217 0.201 RESID 12 (S): C 173.702 173.702 173.767 -0.065 RESID 12 (S): CA 58.031 58.031 59.659 -1.628 RESID 12 (S): CB 64.032 64.032 63.133 0.899 RESID 12 (S): H 8.325 8.325 8.460 -0.135 RESID 13 (A): N 126.862 126.862 127.312 -0.450 RESID 13 (A): HA 4.388 4.388 4.477 -0.089 RESID 13 (A): CA 50.458 50.458 51.412 -0.954 RESID 13 (A): CB 18.257 18.257 19.446 -1.189 RESID 13 (A): H 8.166 8.166 8.486 -0.320 RESID 14 (P): C 176.368 176.368 176.095 0.273 RESID 14 (P): CA 62.937 62.937 62.859 0.078 RESID 14 (P): CB 32.022 32.022 30.881 1.141 RESID 15 (L): N 120.969 120.969 124.894 -3.925 RESID 15 (L): HA 4.258 4.258 4.450 -0.192 RESID 15 (L): C 176.124 176.124 177.960 -1.836 RESID 15 (L): CA 54.527 54.527 55.368 -0.841 RESID 15 (L): CB 43.418 43.418 41.823 1.595 RESID 15 (L): H 7.875 7.875 7.681 0.194 RESID 16 (D): N 121.780 121.780 118.075 3.705 RESID 16 (D): HA 4.593 4.593 4.721 -0.128 RESID 16 (D): C 176.208 176.208 178.148 -1.940 RESID 16 (D): CA 52.468 52.468 56.407 -3.939 RESID 16 (D): CB 41.629 41.629 40.086 1.543 RESID 16 (D): H 7.850 7.850 8.410 -0.560 RESID 17 (S): N 114.435 114.435 116.221 -1.786 RESID 17 (S): HA 4.120 4.120 4.218 -0.098 RESID 17 (S): C 177.207 177.207 176.307 0.900 RESID 17 (S): CA 62.322 62.322 61.318 1.004 RESID 17 (S): H 8.658 8.658 8.396 0.262 RESID 18 (Q): N 122.403 122.403 120.958 1.445 RESID 18 (Q): HA 4.197 4.197 4.075 0.122 RESID 18 (Q): C 178.715 178.715 177.375 1.340 RESID 18 (Q): CA 58.113 58.113 59.228 -1.115 RESID 18 (Q): CB 28.040 28.040 28.440 -0.400 RESID 18 (Q): H 8.140 8.140 8.352 -0.212 RESID 19 (A): N 124.743 124.743 121.719 3.024 RESID 19 (A): HA 4.176 4.176 4.041 0.135 RESID 19 (A): C 180.616 180.616 179.317 1.299 RESID 19 (A): CA 54.605 54.605 54.799 -0.194 RESID 19 (A): CB 19.028 19.028 18.069 0.959 RESID 19 (A): H 8.455 8.455 8.069 0.386 RESID 20 (A): N 119.089 119.089 120.770 -1.681 RESID 20 (A): HA 4.179 4.179 4.026 0.153 RESID 20 (A): C 179.239 179.239 179.371 -0.132 RESID 20 (A): CA 55.271 55.271 54.871 0.400 RESID 20 (A): CB 18.192 18.192 18.328 -0.136 RESID 20 (A): H 8.993 8.993 7.903 1.090 RESID 21 (A): N 119.226 119.226 121.222 -1.996 RESID 21 (A): HA 4.060 4.060 3.906 0.154 RESID 21 (A): C 180.230 180.230 179.909 0.321 RESID 21 (A): CA 55.143 55.143 55.165 -0.022 RESID 21 (A): CB 18.028 18.028 18.046 -0.017 RESID 21 (A): H 7.724 7.724 7.971 -0.247 RESID 22 (Q): N 119.310 119.310 118.353 0.957 RESID 22 (Q): HA 4.129 4.129 3.957 0.172 RESID 22 (Q): C 179.319 179.319 178.752 0.567 RESID 22 (Q): CA 58.762 58.762 58.939 -0.177 RESID 22 (Q): CB 28.029 28.029 28.683 -0.654 RESID 22 (Q): H 7.638 7.638 8.393 -0.755 RESID 23 (V): N 121.565 121.565 119.695 1.870 RESID 23 (V): HA 3.966 3.966 3.703 0.263 RESID 23 (V): C 178.026 178.026 178.021 0.005 RESID 23 (V): CA 66.142 66.142 65.873 0.269 RESID 23 (V): CB 30.966 30.966 31.025 -0.059 RESID 23 (V): H 8.442 8.442 7.972 0.470 RESID 24 (A): N 121.400 121.400 122.474 -1.074 RESID 24 (A): HA 4.096 4.096 3.873 0.223 RESID 24 (A): C 178.758 178.758 179.766 -1.008 RESID 24 (A): CA 55.915 55.915 55.554 0.361 RESID 24 (A): CB 16.650 16.650 17.902 -1.252 RESID 24 (A): H 8.495 8.495 8.542 -0.047 RESID 25 (S): N 112.138 112.138 113.423 -1.285 RESID 25 (S): HA 4.093 4.093 4.132 -0.039 RESID 25 (S): C 177.271 177.271 176.726 0.545 RESID 25 (S): CA 62.166 62.166 61.447 0.719 RESID 25 (S): CB 63.032 63.032 63.114 -0.082 RESID 25 (S): H 7.936 7.936 8.192 -0.256 RESID 26 (T): N 119.701 119.701 119.602 0.099 RESID 26 (T): HA 4.380 4.380 4.036 0.344 RESID 26 (T): C 175.456 175.456 176.456 -1.000 RESID 26 (T): CA 67.129 67.129 67.061 0.068 RESID 26 (T): CB 68.800 68.800 68.628 0.172 RESID 26 (T): H 7.775 7.775 7.669 0.106 RESID 27 (L): N 119.270 119.270 120.672 -1.402 RESID 27 (L): HA 3.563 3.563 4.106 -0.543 RESID 27 (L): C 178.390 178.390 179.159 -0.769 RESID 27 (L): CA 57.669 57.669 57.731 -0.062 RESID 27 (L): CB 42.030 42.030 40.879 1.151 RESID 27 (L): H 8.006 8.006 8.694 -0.688 RESID 28 (Q): N 115.843 115.843 119.588 -3.745 RESID 28 (Q): HA 3.804 3.804 4.105 -0.301 RESID 28 (Q): C 178.657 178.657 177.753 0.904 RESID 28 (Q): CA 58.712 58.712 58.401 0.311 RESID 28 (Q): CB 28.029 28.029 28.990 -0.961 RESID 28 (Q): H 8.485 8.485 8.166 0.319 RESID 29 (A): N 118.779 118.779 122.426 -3.647 RESID 29 (A): HA 4.008 4.008 4.053 -0.045 RESID 29 (A): C 178.259 178.259 179.901 -1.642 RESID 29 (A): CA 53.962 53.962 54.644 -0.682 RESID 29 (A): CB 18.738 18.738 18.760 -0.022 RESID 29 (A): H 7.432 7.432 8.108 -0.676 RESID 30 (L): N 113.442 113.442 118.360 -4.918 RESID 30 (L): HA 3.996 3.996 3.940 0.056 RESID 30 (L): C 175.924 175.924 177.012 -1.088 RESID 30 (L): CA 55.564 55.564 57.113 -1.549 RESID 30 (L): CB 42.266 42.266 41.324 0.942 RESID 30 (L): H 7.311 7.311 7.967 -0.656 RESID 31 (A): N 119.563 119.563 119.025 0.538 RESID 31 (A): HA 4.172 4.172 4.159 0.013 RESID 31 (A): C 176.316 176.316 176.194 0.122 RESID 31 (A): CA 51.656 51.656 52.777 -1.121 RESID 31 (A): CB 18.077 18.077 18.953 -0.876 RESID 31 (A): H 7.223 7.223 7.252 -0.029 RESID 32 (T): N 114.613 114.613 111.343 3.270 RESID 32 (T): HA 4.950 4.950 4.183 0.767 RESID 32 (T): CA 58.129 58.129 62.826 -4.697 RESID 32 (T): CB 69.098 69.098 67.633 1.465 RESID 32 (T): H 8.399 8.399 8.071 0.328 RESID 33 (P): HA 4.438 4.438 4.167 0.271 RESID 33 (P): C 178.207 178.207 178.951 -0.744 RESID 33 (P): CA 66.905 66.905 65.991 0.914 RESID 33 (P): CB 31.264 31.264 31.639 -0.375 RESID 34 (S): N 110.767 110.767 113.650 -2.883 RESID 34 (S): HA 4.026 4.026 4.073 -0.047 RESID 34 (S): C 176.742 176.742 176.735 0.007 RESID 34 (S): CA 61.782 61.782 62.182 -0.400 RESID 34 (S): CB 62.432 62.432 62.453 -0.021 RESID 34 (S): H 8.407 8.407 8.413 -0.006 RESID 35 (R): N 120.135 120.135 121.933 -1.798 RESID 35 (R): HA 4.054 4.054 4.075 -0.021 RESID 35 (R): C 178.283 178.283 178.882 -0.599 RESID 35 (R): CA 60.532 60.532 59.299 1.233 RESID 35 (R): CB 28.953 28.953 29.997 -1.044 RESID 35 (R): H 7.341 7.341 8.271 -0.930 RESID 36 (L): N 118.454 118.454 120.645 -2.191 RESID 36 (L): HA 4.054 4.054 3.921 0.133 RESID 36 (L): C 180.643 180.643 178.959 1.684 RESID 36 (L): CA 57.809 57.809 58.474 -0.666 RESID 36 (L): CB 41.778 41.778 42.034 -0.256 RESID 36 (L): H 8.226 8.226 8.328 -0.102 RESID 37 (M): N 121.073 121.073 120.081 0.992 RESID 37 (M): HA 3.928 3.928 4.032 -0.104 RESID 37 (M): C 177.671 177.671 178.995 -1.324 RESID 37 (M): CA 60.613 60.613 59.199 1.414 RESID 37 (M): CB 33.128 33.128 32.778 0.350 RESID 37 (M): H 8.447 8.447 8.435 0.012 RESID 38 (I): N 118.239 118.239 119.741 -1.502 RESID 38 (I): HA 3.440 3.440 3.690 -0.250 RESID 38 (I): C 177.092 177.092 178.175 -1.083 RESID 38 (I): CA 65.675 65.675 65.130 0.545 RESID 38 (I): CB 38.255 38.255 37.732 0.523 RESID 38 (I): H 7.763 7.763 8.030 -0.267 RESID 39 (L): N 116.073 116.073 121.153 -5.080 RESID 39 (L): HA 3.826 3.826 3.979 -0.153 RESID 39 (L): C 178.941 178.941 178.643 0.298 RESID 39 (L): CA 58.031 58.031 58.685 -0.654 RESID 39 (L): CB 41.780 41.780 41.844 -0.064 RESID 39 (L): H 8.538 8.538 8.519 0.019 RESID 40 (T): N 106.678 106.678 113.026 -6.348 RESID 40 (T): HA 3.932 3.932 3.845 0.087 RESID 40 (T): C 177.747 177.747 177.080 0.667 RESID 40 (T): CA 65.536 65.536 66.627 -1.091 RESID 40 (T): CB 68.360 68.360 68.121 0.239 RESID 40 (T): H 8.086 8.086 8.635 -0.549 RESID 41 (Q): N 122.344 122.344 121.225 1.119 RESID 41 (Q): HA 4.006 4.006 4.013 -0.007 RESID 41 (Q): C 178.348 178.348 178.548 -0.200 RESID 41 (Q): CA 57.925 57.925 58.801 -0.876 RESID 41 (Q): CB 27.520 27.520 28.547 -1.027 RESID 41 (Q): H 7.593 7.593 7.558 0.035 RESID 42 (L): N 116.302 116.302 118.799 -2.497 RESID 42 (L): C 178.418 178.418 179.983 -1.565 RESID 42 (L): CA 55.531 55.531 57.349 -1.817 RESID 42 (L): CB 41.349 41.349 41.717 -0.368 RESID 42 (L): H 7.570 7.570 7.833 -0.263 RESID 43 (R): N 119.954 119.954 121.190 -1.236 RESID 43 (R): HA 3.915 3.915 4.025 -0.110 RESID 43 (R): C 177.205 177.205 176.896 0.309 RESID 43 (R): CA 58.704 58.704 58.906 -0.202 RESID 43 (R): CB 29.443 29.443 30.519 -1.076 RESID 43 (R): H 7.612 7.612 8.400 -0.788 RESID 44 (N): N 114.682 114.682 115.857 -1.175 RESID 44 (N): HA 4.760 4.760 4.888 -0.128 RESID 44 (N): C 174.507 174.507 173.754 0.753 RESID 44 (N): CA 53.953 53.953 52.670 1.283 RESID 44 (N): CB 39.030 39.030 40.038 -1.008 RESID 44 (N): H 7.567 7.567 7.711 -0.144 RESID 45 (G): N 109.113 109.113 108.843 0.270 RESID 45 (G): CA 44.268 44.268 45.231 -0.963 RESID 45 (G): H 7.361 7.361 7.584 -0.223 RESID 46 (P): C 178.412 178.412 175.797 2.615 RESID 46 (P): CA 62.580 62.580 62.368 0.212 RESID 46 (P): CB 33.129 33.129 31.593 1.536 RESID 47 (L): N 120.363 120.363 122.511 -2.148 RESID 47 (L): HA 5.031 5.031 4.818 0.213 RESID 47 (L): CA 52.550 52.550 51.233 1.317 RESID 47 (L): CB 48.210 48.210 42.160 6.050 RESID 47 (L): H 8.252 8.252 7.820 0.432 RESID 48 (P): C 177.313 177.313 177.711 -0.398 RESID 48 (P): CA 61.835 61.835 62.179 -0.344 RESID 48 (P): CB 32.383 32.383 32.505 -0.122 RESID 49 (V): N 119.384 119.384 116.741 2.643 RESID 49 (V): HA 3.607 3.607 3.824 -0.217 RESID 49 (V): C 176.710 176.710 177.402 -0.692 RESID 49 (V): CA 66.188 66.188 66.622 -0.434 RESID 49 (V): CB 31.581 31.581 30.772 0.809 RESID 49 (V): H 9.074 9.074 8.488 0.586 RESID 50 (T): N 111.293 111.293 111.239 0.054 RESID 50 (T): HA 4.181 4.181 3.999 0.182 RESID 50 (T): C 176.717 176.717 176.201 0.516 RESID 50 (T): CA 65.063 65.063 66.191 -1.128 RESID 50 (T): CB 68.032 68.032 68.220 -0.188 RESID 50 (T): H 7.848 7.848 8.013 -0.165 RESID 51 (D): N 120.138 120.138 122.312 -2.174 RESID 51 (D): HA 4.205 4.205 4.458 -0.253 RESID 51 (D): C 174.723 174.723 178.014 -3.291 RESID 51 (D): CA 56.781 56.781 57.031 -0.250 RESID 51 (D): CB 41.111 41.111 40.285 0.826 RESID 51 (D): H 7.108 7.108 8.058 -0.950 RESID 52 (L): N 121.089 121.089 121.472 -0.383 RESID 52 (L): HA 3.985 3.985 3.946 0.039 RESID 52 (L): C 177.089 177.089 178.530 -1.441 RESID 52 (L): CA 58.161 58.161 57.938 0.223 RESID 52 (L): CB 41.780 41.780 41.830 -0.050 RESID 52 (L): H 7.943 7.943 8.146 -0.203 RESID 53 (A): N 119.237 119.237 121.251 -2.014 RESID 53 (A): HA 3.872 3.872 3.953 -0.081 RESID 53 (A): C 179.466 179.466 178.994 0.472 RESID 53 (A): CA 55.663 55.663 54.966 0.697 RESID 53 (A): CB 17.619 17.619 18.174 -0.555 RESID 53 (A): H 8.480 8.480 8.563 -0.083 RESID 54 (E): N 115.655 115.655 119.693 -4.038 RESID 54 (E): HA 4.054 4.054 3.987 0.067 RESID 54 (E): C 179.073 179.073 178.627 0.446 RESID 54 (E): CA 58.827 58.827 59.113 -0.286 RESID 54 (E): CB 29.400 29.400 29.528 -0.128 RESID 54 (E): H 7.705 7.705 7.875 -0.170 RESID 55 (A): N 120.276 120.276 121.296 -1.020 RESID 55 (A): HA 4.137 4.137 4.140 -0.003 RESID 55 (A): C 179.771 179.771 179.014 0.757 RESID 55 (A): CA 54.661 54.661 54.501 0.160 RESID 55 (A): CB 18.235 18.235 18.953 -0.718 RESID 55 (A): H 7.928 7.928 7.846 0.082 RESID 56 (I): N 107.195 107.195 116.864 -9.669 RESID 56 (I): C 176.053 176.053 176.948 -0.895 RESID 56 (I): CA 60.551 60.551 63.004 -2.453 RESID 56 (I): CB 38.497 38.497 39.083 -0.585 RESID 56 (I): H 7.507 7.507 7.579 -0.072 RESID 57 (G): N 111.108 111.108 107.626 3.482 RESID 57 (G): C 174.421 174.421 173.855 0.566 RESID 57 (G): CA 46.960 46.960 44.977 1.983 RESID 57 (G): H 7.757 7.757 8.568 -0.811 RESID 58 (M): N 118.089 118.089 120.016 -1.927 RESID 58 (M): HA 3.933 3.933 4.059 -0.126 RESID 58 (M): C 174.157 174.157 174.852 -0.695 RESID 58 (M): CA 54.091 54.091 56.416 -2.325 RESID 58 (M): CB 38.062 38.062 32.325 5.737 RESID 58 (M): H 7.659 7.659 7.889 -0.230 RESID 59 (E): N 121.656 121.656 123.272 -1.616 RESID 59 (E): HA 4.340 4.340 4.369 -0.029 RESID 59 (E): C 178.355 178.355 176.198 2.157 RESID 59 (E): CA 56.643 56.643 56.782 -0.139 RESID 59 (E): CB 30.029 30.029 29.888 0.141 RESID 59 (E): H 8.523 8.523 8.566 -0.043 RESID 60 (Q): N 123.686 123.686 118.568 5.118 RESID 60 (Q): HA 4.214 4.214 4.088 0.126 RESID 60 (Q): C 177.961 177.961 177.469 0.492 RESID 60 (Q): CA 60.616 60.616 58.559 2.057 RESID 60 (Q): CB 29.015 29.015 28.428 0.587 RESID 60 (Q): H 9.009 9.009 8.558 0.451 RESID 61 (S): N 115.101 115.101 116.471 -1.370 RESID 61 (S): C 176.801 176.801 175.728 1.073 RESID 61 (S): CA 61.213 61.213 61.315 -0.102 RESID 61 (S): H 8.964 8.964 8.467 0.497 RESID 62 (A): N 126.069 126.069 123.163 2.906 RESID 62 (A): HA 4.351 4.351 3.993 0.358 RESID 62 (A): C 180.635 180.635 179.386 1.249 RESID 62 (A): CA 54.258 54.258 54.766 -0.508 RESID 62 (A): CB 18.623 18.623 18.262 0.361 RESID 62 (A): H 7.103 7.103 8.314 -1.211 RESID 63 (V): N 119.252 119.252 119.155 0.097 RESID 63 (V): C 177.842 177.842 178.157 -0.315 RESID 63 (V): CA 66.798 66.798 66.015 0.783 RESID 63 (V): CB 31.264 31.264 31.622 -0.358 RESID 63 (V): H 7.971 7.971 7.371 0.600 RESID 64 (S): N 115.494 115.494 115.758 -0.264 RESID 64 (S): HA 4.034 4.034 3.996 0.038 RESID 64 (S): C 176.835 176.835 176.804 0.031 RESID 64 (S): CA 62.400 62.400 62.211 0.189 RESID 64 (S): CB 62.752 62.752 62.716 0.036 RESID 64 (S): H 8.743 8.743 7.934 0.809 RESID 65 (H): N 120.010 120.010 120.710 -0.700 RESID 65 (H): HA 4.360 4.360 4.241 0.119 RESID 65 (H): C 177.731 177.731 177.194 0.537 RESID 65 (H): CA 59.998 59.998 59.940 0.058 RESID 65 (H): CB 29.934 29.934 29.986 -0.052 RESID 65 (H): H 7.804 7.804 8.011 -0.207 RESID 66 (Q): N 115.590 115.590 118.685 -3.095 RESID 66 (Q): HA 4.035 4.035 4.004 0.031 RESID 66 (Q): C 179.055 179.055 178.298 0.757 RESID 66 (Q): CA 57.530 57.530 58.975 -1.445 RESID 66 (Q): H 7.751 7.751 7.592 0.159 RESID 67 (L): N 118.746 118.746 119.803 -1.057 RESID 67 (L): HA 3.947 3.947 3.886 0.061 RESID 67 (L): C 178.334 178.334 179.040 -0.706 RESID 67 (L): CA 57.846 57.846 57.900 -0.054 RESID 67 (L): CB 41.103 41.103 41.242 -0.139 RESID 67 (L): H 8.648 8.648 7.943 0.705 RESID 68 (R): N 119.610 119.610 119.033 0.577 RESID 68 (R): HA 3.943 3.943 3.910 0.033 RESID 68 (R): C 178.807 178.807 178.900 -0.093 RESID 68 (R): CA 59.377 59.377 59.609 -0.232 RESID 68 (R): CB 29.475 29.475 29.891 -0.416 RESID 68 (R): H 7.607 7.607 7.765 -0.158 RESID 69 (V): N 119.719 119.719 119.229 0.490 RESID 69 (V): HA 3.633 3.633 3.677 -0.044 RESID 69 (V): C 178.690 178.690 177.943 0.747 RESID 69 (V): CA 66.454 66.454 66.192 0.262 RESID 69 (V): CB 31.779 31.779 31.390 0.389 RESID 69 (V): H 7.259 7.259 7.526 -0.267 RESID 70 (L): N 117.532 117.532 121.328 -3.796 RESID 70 (L): HA 3.948 3.948 3.883 0.065 RESID 70 (L): C 179.144 179.144 178.625 0.519 RESID 70 (L): CA 57.750 57.750 58.633 -0.883 RESID 70 (L): CB 41.860 41.860 41.503 0.357 RESID 70 (L): H 8.375 8.375 8.427 -0.052 RESID 71 (R): N 122.498 122.498 117.274 5.224 RESID 71 (R): HA 3.931 3.931 3.959 -0.028 RESID 71 (R): C 180.499 180.499 178.583 1.916 RESID 71 (R): CA 58.777 58.777 59.219 -0.442 RESID 71 (R): CB 30.155 30.155 30.121 0.034 RESID 71 (R): H 8.822 8.822 8.328 0.494 RESID 72 (N): N 121.816 121.816 116.505 5.311 RESID 72 (N): C 177.170 177.170 176.686 0.484 RESID 72 (N): CA 55.777 55.777 55.297 0.480 RESID 72 (N): CB 37.734 37.734 38.637 -0.903 RESID 72 (N): H 8.144 8.144 7.798 0.346 RESID 73 (L): N 117.044 117.044 117.143 -0.099 RESID 73 (L): HA 4.345 4.345 4.571 -0.226 RESID 73 (L): C 176.984 176.984 177.488 -0.504 RESID 73 (L): CA 55.125 55.125 56.258 -1.133 RESID 73 (L): CB 43.269 43.269 42.767 0.502 RESID 73 (L): H 7.804 7.804 8.439 -0.635 RESID 74 (G): N 106.621 106.621 106.584 0.037 RESID 74 (G): C 173.266 173.266 173.658 -0.392 RESID 74 (G): CA 46.022 46.022 45.178 0.844 RESID 74 (G): H 7.851 7.851 8.050 -0.199 RESID 75 (L): N 114.582 114.582 121.059 -6.477 RESID 75 (L): C 177.562 177.562 175.589 1.973 RESID 75 (L): CA 56.031 56.031 55.158 0.873 RESID 75 (L): CB 44.444 44.444 43.428 1.016 RESID 75 (L): H 7.808 7.808 8.263 -0.455 RESID 76 (V): N 110.980 110.980 111.936 -0.956 RESID 76 (V): HA 4.527 4.527 4.514 0.013 RESID 76 (V): C 173.922 173.922 173.581 0.341 RESID 76 (V): CA 57.943 57.943 60.682 -2.740 RESID 76 (V): CB 36.029 36.029 35.539 0.490 RESID 76 (V): H 7.079 7.079 7.275 -0.196 RESID 77 (V): N 118.619 118.619 118.866 -0.247 RESID 77 (V): HA 5.302 5.302 4.479 0.823 RESID 77 (V): C 174.041 174.041 174.427 -0.386 RESID 77 (V): CA 59.999 59.999 60.719 -0.720 RESID 77 (V): H 9.024 9.024 9.161 -0.137 RESID 78 (G): N 109.451 109.451 110.990 -1.539 RESID 78 (G): C 172.225 172.225 172.645 -0.420 RESID 78 (G): CA 44.462 44.462 44.242 0.221 RESID 78 (G): H 8.265 8.265 8.370 -0.105 RESID 79 (D): N 122.826 122.826 123.530 -0.704 RESID 79 (D): HA 4.746 4.746 4.932 -0.186 RESID 79 (D): C 174.817 174.817 175.593 -0.776 RESID 79 (D): CA 53.111 53.111 52.700 0.411 RESID 79 (D): CB 43.655 43.655 42.899 0.756 RESID 79 (D): H 8.479 8.479 8.324 0.155 RESID 80 (R): N 122.613 122.613 122.816 -0.203 RESID 80 (R): HA 4.412 4.412 4.419 -0.007 RESID 80 (R): C 175.546 175.546 175.471 0.075 RESID 80 (R): CA 56.318 56.318 55.746 0.572 RESID 80 (R): CB 30.376 30.376 31.075 -0.699 RESID 80 (R): H 8.580 8.580 8.651 -0.071 RESID 81 (A): N 129.263 129.263 126.349 2.914 RESID 81 (A): HA 4.452 4.452 4.470 -0.018 RESID 81 (A): C 177.126 177.126 177.339 -0.213 RESID 81 (A): CA 51.620 51.620 51.822 -0.202 RESID 81 (A): CB 19.260 19.260 19.546 -0.286 RESID 81 (A): H 8.396 8.396 8.416 -0.020 RESID 82 (G): N 112.739 112.739 113.969 -1.230 RESID 82 (G): C 174.856 174.856 174.879 -0.023 RESID 82 (G): CA 46.392 46.392 46.767 -0.374 RESID 82 (G): H 8.641 8.641 8.674 -0.033 RESID 83 (R): N 124.780 124.780 121.791 2.989 RESID 83 (R): HA 4.323 4.323 4.657 -0.334 RESID 83 (R): C 176.339 176.339 174.772 1.567 RESID 83 (R): CA 56.690 56.690 55.337 1.353 RESID 83 (R): CB 30.221 30.221 31.602 -1.381 RESID 83 (R): H 8.728 8.728 8.306 0.422 RESID 84 (S): N 114.678 114.678 116.270 -1.592 RESID 84 (S): C 172.869 172.869 172.431 0.438 RESID 84 (S): CA 56.834 56.834 57.875 -1.041 RESID 84 (S): CB 65.191 65.191 65.582 -0.391 RESID 84 (S): H 7.821 7.821 8.175 -0.354 RESID 85 (I): N 122.996 122.996 127.127 -4.131 RESID 85 (I): C 175.521 175.521 173.531 1.990 RESID 85 (I): CA 60.235 60.235 59.151 1.084 RESID 85 (I): CB 38.136 38.136 40.746 -2.610 RESID 85 (I): H 8.232 8.232 8.382 -0.150 RESID 86 (V): N 121.845 121.845 129.025 -7.180 RESID 86 (V): HA 4.310 4.310 4.258 0.052 RESID 86 (V): C 174.818 174.818 174.449 0.369 RESID 86 (V): CA 59.738 59.738 60.845 -1.107 RESID 86 (V): CB 34.221 34.221 33.608 0.614 RESID 86 (V): H 8.495 8.495 8.317 0.178 RESID 87 (Y): N 125.020 125.020 127.748 -2.728 RESID 87 (Y): HA 4.319 4.319 4.851 -0.532 RESID 87 (Y): C 173.808 173.808 175.437 -1.629 RESID 87 (Y): CA 57.465 57.465 57.874 -0.409 RESID 87 (Y): CB 41.480 41.480 39.566 1.915 RESID 87 (Y): H 8.488 8.488 8.912 -0.424 RESID 88 (S): N 110.681 110.681 114.103 -3.422 RESID 88 (S): HA 5.414 5.414 4.903 0.511 RESID 88 (S): C 174.693 174.693 173.197 1.496 RESID 88 (S): CA 56.113 56.113 56.232 -0.119 RESID 88 (S): CB 66.309 66.309 65.926 0.383 RESID 88 (S): H 8.718 8.718 9.210 -0.492 RESID 89 (L): N 119.612 119.612 121.034 -1.422 RESID 89 (L): HA 4.927 4.927 4.239 0.688 RESID 89 (L): C 179.031 179.031 178.279 0.752 RESID 89 (L): CA 55.325 55.325 54.987 0.338 RESID 89 (L): CB 41.720 41.720 41.256 0.464 RESID 89 (L): H 9.034 9.034 8.511 0.523 RESID 90 (Y): N 120.540 120.540 123.445 -2.905 RESID 90 (Y): HA 4.622 4.622 4.124 0.498 RESID 90 (Y): CA 61.712 61.712 61.035 0.677 RESID 90 (Y): H 8.075 8.075 8.285 -0.210 RESID 93 (H): C 177.850 177.850 177.026 0.824 RESID 94 (V): N 120.211 120.211 119.118 1.093 RESID 94 (V): HA 3.501 3.501 3.375 0.126 RESID 94 (V): C 176.785 176.785 177.257 -0.472 RESID 94 (V): CA 66.666 66.666 64.996 1.671 RESID 94 (V): CB 31.637 31.637 31.033 0.604 RESID 94 (V): H 8.164 8.164 8.098 0.066 RESID 95 (A): N 119.221 119.221 121.924 -2.703 RESID 95 (A): HA 3.790 3.790 3.882 -0.092 RESID 95 (A): C 177.979 177.979 179.357 -1.378 RESID 95 (A): CA 55.479 55.479 55.280 0.199 RESID 95 (A): CB 18.110 18.110 18.124 -0.014 RESID 95 (A): H 6.942 6.942 7.662 -0.720 RESID 96 (Q): N 115.416 115.416 119.510 -4.094 RESID 96 (Q): HA 4.035 4.035 4.031 0.004 RESID 96 (Q): C 177.993 177.993 178.254 -0.261 RESID 96 (Q): CA 58.842 58.842 58.866 -0.024 RESID 96 (Q): CB 28.029 28.029 28.856 -0.827 RESID 96 (Q): H 7.795 7.795 8.342 -0.547 RESID 97 (L): N 120.758 120.758 121.463 -0.705 RESID 97 (L): HA 3.849 3.849 4.026 -0.177 RESID 97 (L): C 177.974 177.974 178.847 -0.873 RESID 97 (L): CA 59.282 59.282 58.151 1.131 RESID 97 (L): CB 41.046 41.046 41.862 -0.816 RESID 97 (L): H 8.197 8.197 7.980 0.217 RESID 98 (L): N 117.567 117.567 118.982 -1.415 RESID 98 (L): HA 3.830 3.830 3.833 -0.003 RESID 98 (L): C 178.219 178.219 178.773 -0.554 RESID 98 (L): CA 57.730 57.730 58.461 -0.731 RESID 98 (L): CB 41.862 41.862 41.112 0.750 RESID 98 (L): H 7.660 7.660 8.375 -0.715 RESID 99 (D): N 118.607 118.607 119.842 -1.235 RESID 99 (D): HA 4.109 4.109 4.276 -0.167 RESID 99 (D): C 179.382 179.382 178.943 0.439 RESID 99 (D): CA 58.035 58.035 58.078 -0.043 RESID 99 (D): CB 39.839 39.839 40.633 -0.794 RESID 99 (D): H 8.295 8.295 8.202 0.093 RESID 100 (E): N 117.542 117.542 120.080 -2.538 RESID 100 (E): HA 3.849 3.849 4.002 -0.153 RESID 100 (E): C 179.389 179.389 179.124 0.265 RESID 100 (E): CA 58.023 58.023 59.254 -1.231 RESID 100 (E): CB 29.029 29.029 29.324 -0.295 RESID 100 (E): H 8.334 8.334 7.880 0.454 RESID 101 (A): N 122.890 122.890 123.239 -0.349 RESID 101 (A): HA 3.998 3.998 4.182 -0.184 RESID 101 (A): C 180.184 180.184 180.069 0.115 RESID 101 (A): CA 55.520 55.520 55.288 0.232 RESID 101 (A): CB 17.619 17.619 18.434 -0.815 RESID 101 (A): H 8.550 8.550 8.119 0.431 RESID 102 (I): N 119.952 119.952 119.118 0.834 RESID 102 (I): HA 3.589 3.589 3.765 -0.176 RESID 102 (I): C 178.114 178.114 177.564 0.550 RESID 102 (I): CA 65.376 65.376 63.959 1.417 RESID 102 (I): CB 38.029 38.029 37.276 0.753 RESID 102 (I): H 8.493 8.493 8.666 -0.173 RESID 103 (Y): N 120.625 120.625 121.578 -0.953 RESID 103 (Y): HA 4.171 4.171 3.971 0.200 RESID 103 (Y): C 179.772 179.772 177.764 2.008 RESID 103 (Y): CA 60.724 60.724 61.955 -1.231 RESID 103 (Y): CB 37.500 37.500 38.261 -0.761 RESID 103 (Y): H 8.520 8.520 8.037 0.483 RESID 104 (H): N 117.456 117.456 116.562 0.894 RESID 104 (H): HA 4.425 4.425 4.339 0.086 RESID 104 (H): C 176.377 176.377 177.070 -0.693 RESID 104 (H): CA 60.043 60.043 59.675 0.368 RESID 104 (H): CB 29.029 29.029 29.788 -0.759 RESID 104 (H): H 8.622 8.622 8.495 0.127 RESID 105 (S): N 113.596 113.596 114.215 -0.619 RESID 105 (S): C 176.712 176.712 176.654 0.058 RESID 105 (S): CA 61.852 61.852 60.597 1.255 RESID 105 (S): CB 63.550 63.550 63.764 -0.214 RESID 105 (S): H 7.900 7.900 8.194 -0.294 RESID 106 (E): N 119.022 119.022 121.445 -2.423 RESID 106 (E): HA 4.013 4.013 4.040 -0.027 RESID 106 (E): C 177.902 177.902 177.554 0.348 RESID 106 (E): CA 58.031 58.031 58.425 -0.394 RESID 106 (E): CB 29.279 29.279 29.500 -0.222 RESID 106 (E): H 8.181 8.181 8.471 -0.290 RESID 107 (H): N 116.482 116.482 116.453 0.029 RESID 107 (H): HA 4.407 4.407 4.272 0.135 RESID 107 (H): C 175.575 175.575 174.470 1.105 RESID 107 (H): CA 57.343 57.343 56.839 0.504 RESID 107 (H): CB 28.580 28.580 30.176 -1.596 RESID 107 (H): H 7.770 7.770 7.662 0.108 RESID 108 (L): N 120.346 120.346 119.186 1.160 RESID 108 (L): HA 4.054 4.054 4.191 -0.137 RESID 108 (L): C 177.404 177.404 175.726 1.678 RESID 108 (L): CA 55.991 55.991 54.593 1.398 RESID 108 (L): CB 42.030 42.030 43.510 -1.480 RESID 108 (L): H 7.682 7.682 7.609 0.073 RESID 109 (H): N 117.222 117.222 112.416 4.806 RESID 109 (H): HA 4.054 4.054 4.615 -0.561 RESID 109 (H): C 174.606 174.606 174.899 -0.293 RESID 109 (H): CA 56.029 56.029 54.922 1.107 RESID 109 (H): CB 28.517 28.517 29.270 -0.753 RESID 109 (H): H 8.030 8.030 7.937 0.093 RESID 110 (L): N 121.114 121.114 122.351 -1.237 RESID 110 (L): HA 4.298 4.298 4.177 0.121 RESID 110 (L): C 178.028 178.028 176.861 1.167 RESID 110 (L): CA 55.574 55.574 55.540 0.034 RESID 110 (L): CB 42.076 42.076 40.595 1.481 RESID 110 (L): H 7.973 7.973 8.391 -0.418 RESID 111 (G): N 108.631 108.631 107.713 0.918 RESID 111 (G): C 174.606 174.606 175.387 -0.781 RESID 111 (G): CA 45.580 45.580 44.668 0.912 RESID 111 (G): H 8.255 8.255 7.758 0.497 RESID 112 (L): N 121.022 121.022 121.235 -0.213 RESID 112 (L): HA 4.359 4.359 4.556 -0.197 RESID 112 (L): C 177.701 177.701 176.347 1.354 RESID 112 (L): CA 55.476 55.476 54.199 1.277 RESID 112 (L): CB 41.899 41.899 41.214 0.685 RESID 112 (L): H 7.981 7.981 8.121 -0.140 RESID 113 (S): N 115.471 115.471 115.220 0.251 RESID 113 (S): HA 4.432 4.432 4.138 0.294 RESID 113 (S): C 174.381 174.381 173.335 1.046 RESID 113 (S): CA 58.527 58.527 59.169 -0.642 RESID 113 (S): CB 63.593 63.593 62.906 0.687 RESID 113 (S): H 8.215 8.215 7.768 0.447 RESID 114 (D): N 121.696 121.696 122.368 -0.672 RESID 114 (D): HA 4.427 4.427 4.696 -0.269 RESID 114 (D): C 175.958 175.958 176.367 -0.409 RESID 114 (D): CA 54.213 54.213 53.266 0.947 RESID 114 (D): CB 41.030 41.030 42.430 -1.400 RESID 114 (D): H 8.203 8.203 8.426 -0.223 RESID 115 (R): N 120.088 120.088 123.017 -2.929 RESID 115 (R): HA 4.272 4.272 4.074 0.198 RESID 115 (R): C 175.792 175.792 175.526 0.266 RESID 115 (R): CA 55.735 55.735 55.924 -0.189 RESID 115 (R): CB 30.586 30.586 30.016 0.570 RESID 115 (R): H 8.016 8.016 8.298 -0.282 RESID 116 (H): N 120.597 120.597 114.870 5.727 RESID 116 (H): CA 53.697 53.697 55.139 -1.442 RESID 116 (H): CB 29.299 29.299 27.683 1.616 RESID 116 (H): H 8.385 8.385 8.237 0.148 RESID 117 (P): HA 4.482 4.482 4.268 0.214 RESID 117 (P): C 177.090 177.090 177.090 0.000 RESID 117 (P): CA 63.177 63.177 64.033 -0.856 RESID 117 (P): CB 31.820 31.820 31.872 -0.052 RESID 118 (S): N 116.220 116.220 114.187 2.033 RESID 118 (S): HA 4.465 4.465 4.317 0.148 RESID 118 (S): C 174.287 174.287 174.239 0.048 RESID 118 (S): CA 58.110 58.110 58.425 -0.315 RESID 118 (S): CB 63.750 63.750 63.640 0.110 RESID 118 (S): H 8.487 8.487 7.777 0.710 RESID 119 (A): N 126.082 126.082 125.720 0.362 RESID 119 (A): HA 4.439 4.439 4.163 0.276 RESID 119 (A): C 176.879 176.879 176.504 0.375 RESID 119 (A): CA 52.449 52.449 52.288 0.161 RESID 119 (A): CB 19.483 19.483 18.025 1.458 RESID 119 (A): H 8.295 8.295 8.570 -0.275 N HA C CA CB H RESID 4 (G): 2.747 ----- -1.004 0.614 ----- 0.257 RESID 5 (V): -4.578 0.349 -1.128 -2.529 0.451 -0.344 RESID 6 (E): 3.983 0.011 0.815 1.218 2.248 0.052 RESID 7 (G): 1.189 ----- -0.269 0.756 ----- 0.588 RESID 8 (R): -1.623 -0.028 0.205 0.008 -0.724 -0.230 RESID 9 (N): -0.581 -0.377 -0.461 -0.245 -0.564 -0.108 RESID 10 (R): 1.000 0.047 ----- -1.471 0.578 -0.203 RESID 11 (P): ----- -0.089 0.246 0.553 -0.580 ----- RESID 12 (S): -0.692 0.201 -0.065 -1.628 0.899 -0.135 RESID 13 (A): -0.450 -0.089 ----- -0.954 -1.189 -0.320 RESID 14 (P): ----- ----- 0.273 0.078 1.141 ----- RESID 15 (L): -3.925 -0.192 -1.836 -0.841 1.595 0.194 RESID 16 (D): 3.705 -0.128 -1.940 -3.939 1.543 -0.560 RESID 17 (S): -1.786 -0.098 0.900 1.004 ----- 0.262 RESID 18 (Q): 1.445 0.122 1.340 -1.115 -0.400 -0.212 RESID 19 (A): 3.024 0.135 1.299 -0.194 0.959 0.386 RESID 20 (A): -1.681 0.153 -0.132 0.400 -0.136 1.090 RESID 21 (A): -1.996 0.154 0.321 -0.022 -0.017 -0.247 RESID 22 (Q): 0.957 0.172 0.567 -0.177 -0.654 -0.755 RESID 23 (V): 1.870 0.263 0.005 0.269 -0.059 0.470 RESID 24 (A): -1.074 0.223 -1.008 0.361 -1.252 -0.047 RESID 25 (S): -1.285 -0.039 0.545 0.719 -0.082 -0.256 RESID 26 (T): 0.099 0.344 -1.000 0.068 0.172 0.106 RESID 27 (L): -1.402 -0.543 -0.769 -0.062 1.151 -0.688 RESID 28 (Q): -3.745 -0.301 0.904 0.311 -0.961 0.319 RESID 29 (A): -3.647 -0.045 -1.642 -0.682 -0.022 -0.676 RESID 30 (L): -4.918 0.056 -1.088 -1.549 0.942 -0.656 RESID 31 (A): 0.538 0.013 0.122 -1.121 -0.876 -0.029 RESID 32 (T): 3.270 0.767 ----- -4.697 1.465 0.328 RESID 33 (P): ----- 0.271 -0.744 0.914 -0.375 ----- RESID 34 (S): -2.883 -0.047 0.007 -0.400 -0.021 -0.006 RESID 35 (R): -1.798 -0.021 -0.599 1.233 -1.044 -0.930 RESID 36 (L): -2.191 0.133 1.684 -0.666 -0.256 -0.102 RESID 37 (M): 0.992 -0.104 -1.324 1.414 0.350 0.012 RESID 38 (I): -1.502 -0.250 -1.083 0.545 0.523 -0.267 RESID 39 (L): -5.080 -0.153 0.298 -0.654 -0.064 0.019 RESID 40 (T): -6.348 0.087 0.667 -1.091 0.239 -0.549 RESID 41 (Q): 1.119 -0.007 -0.200 -0.876 -1.027 0.035 RESID 42 (L): -2.497 ----- -1.565 -1.817 -0.368 -0.263 RESID 43 (R): -1.236 -0.110 0.309 -0.202 -1.076 -0.788 RESID 44 (N): -1.175 -0.128 0.753 1.283 -1.008 -0.144 RESID 45 (G): 0.270 ----- ----- -0.963 ----- -0.223 RESID 46 (P): ----- ----- 2.615 0.212 1.536 ----- RESID 47 (L): -2.148 0.213 ----- 1.317 6.050 0.432 RESID 48 (P): ----- ----- -0.398 -0.344 -0.122 ----- RESID 49 (V): 2.643 -0.217 -0.692 -0.434 0.809 0.586 RESID 50 (T): 0.054 0.182 0.516 -1.128 -0.188 -0.165 RESID 51 (D): -2.174 -0.253 -3.291 -0.250 0.826 -0.950 RESID 52 (L): -0.383 0.039 -1.441 0.223 -0.050 -0.203 RESID 53 (A): -2.014 -0.081 0.472 0.697 -0.555 -0.083 RESID 54 (E): -4.038 0.067 0.446 -0.286 -0.128 -0.170 RESID 55 (A): -1.020 -0.003 0.757 0.160 -0.718 0.082 RESID 56 (I): -9.669 ----- -0.895 -2.453 -0.585 -0.072 RESID 57 (G): 3.482 ----- 0.566 1.983 ----- -0.811 RESID 58 (M): -1.927 -0.126 -0.695 -2.325 5.737 -0.230 RESID 59 (E): -1.616 -0.029 2.157 -0.139 0.141 -0.043 RESID 60 (Q): 5.118 0.126 0.492 2.057 0.587 0.451 RESID 61 (S): -1.370 ----- 1.073 -0.102 ----- 0.497 RESID 62 (A): 2.906 0.358 1.249 -0.508 0.361 -1.211 RESID 63 (V): 0.097 ----- -0.315 0.783 -0.358 0.600 RESID 64 (S): -0.264 0.038 0.031 0.189 0.036 0.809 RESID 65 (H): -0.700 0.119 0.537 0.058 -0.052 -0.207 RESID 66 (Q): -3.095 0.031 0.757 -1.445 ----- 0.159 RESID 67 (L): -1.057 0.061 -0.706 -0.054 -0.139 0.705 RESID 68 (R): 0.577 0.033 -0.093 -0.232 -0.416 -0.158 RESID 69 (V): 0.490 -0.044 0.747 0.262 0.389 -0.267 RESID 70 (L): -3.796 0.065 0.519 -0.883 0.357 -0.052 RESID 71 (R): 5.224 -0.028 1.916 -0.442 0.034 0.494 RESID 72 (N): 5.311 ----- 0.484 0.480 -0.903 0.346 RESID 73 (L): -0.099 -0.226 -0.504 -1.133 0.502 -0.635 RESID 74 (G): 0.037 ----- -0.392 0.844 ----- -0.199 RESID 75 (L): -6.477 ----- 1.973 0.873 1.016 -0.455 RESID 76 (V): -0.956 0.013 0.341 -2.740 0.490 -0.196 RESID 77 (V): -0.247 0.823 -0.386 -0.720 ----- -0.137 RESID 78 (G): -1.539 ----- -0.420 0.221 ----- -0.105 RESID 79 (D): -0.704 -0.186 -0.776 0.411 0.756 0.155 RESID 80 (R): -0.203 -0.007 0.075 0.572 -0.699 -0.071 RESID 81 (A): 2.914 -0.018 -0.213 -0.202 -0.286 -0.020 RESID 82 (G): -1.230 ----- -0.023 -0.374 ----- -0.033 RESID 83 (R): 2.989 -0.334 1.567 1.353 -1.381 0.422 RESID 84 (S): -1.592 ----- 0.438 -1.041 -0.391 -0.354 RESID 85 (I): -4.131 ----- 1.990 1.084 -2.610 -0.150 RESID 86 (V): -7.180 0.052 0.369 -1.107 0.614 0.178 RESID 87 (Y): -2.728 -0.532 -1.629 -0.409 1.915 -0.424 RESID 88 (S): -3.422 0.511 1.496 -0.119 0.383 -0.492 RESID 89 (L): -1.422 0.688 0.752 0.338 0.464 0.523 RESID 90 (Y): -2.905 0.498 ----- 0.677 ----- -0.210 RESID 93 (H): ----- ----- 0.824 ----- ----- ----- RESID 94 (V): 1.093 0.126 -0.472 1.671 0.604 0.066 RESID 95 (A): -2.703 -0.092 -1.378 0.199 -0.014 -0.720 RESID 96 (Q): -4.094 0.004 -0.261 -0.024 -0.827 -0.547 RESID 97 (L): -0.705 -0.177 -0.873 1.131 -0.816 0.217 RESID 98 (L): -1.415 -0.003 -0.554 -0.731 0.750 -0.715 RESID 99 (D): -1.235 -0.167 0.439 -0.043 -0.794 0.093 RESID 100 (E): -2.538 -0.153 0.265 -1.231 -0.295 0.454 RESID 101 (A): -0.349 -0.184 0.115 0.232 -0.815 0.431 RESID 102 (I): 0.834 -0.176 0.550 1.417 0.753 -0.173 RESID 103 (Y): -0.953 0.200 2.008 -1.231 -0.761 0.483 RESID 104 (H): 0.894 0.086 -0.693 0.368 -0.759 0.127 RESID 105 (S): -0.619 ----- 0.058 1.255 -0.214 -0.294 RESID 106 (E): -2.423 -0.027 0.348 -0.394 -0.222 -0.290 RESID 107 (H): 0.029 0.135 1.105 0.504 -1.596 0.108 RESID 108 (L): 1.160 -0.137 1.678 1.398 -1.480 0.073 RESID 109 (H): 4.806 -0.561 -0.293 1.107 -0.753 0.093 RESID 110 (L): -1.237 0.121 1.167 0.034 1.481 -0.418 RESID 111 (G): 0.918 ----- -0.781 0.912 ----- 0.497 RESID 112 (L): -0.213 -0.197 1.354 1.277 0.685 -0.140 RESID 113 (S): 0.251 0.294 1.046 -0.642 0.687 0.447 RESID 114 (D): -0.672 -0.269 -0.409 0.947 -1.400 -0.223 RESID 115 (R): -2.929 0.198 0.266 -0.189 0.570 -0.282 RESID 116 (H): 5.727 ----- ----- -1.442 1.616 0.148 RESID 117 (P): ----- 0.214 0.000 -0.856 -0.052 ----- RESID 118 (S): 2.033 0.148 0.048 -0.315 0.110 0.710 RESID 119 (A): 0.362 0.276 0.375 0.161 1.458 -0.275 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 107 Average Difference: 0.693 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 108 Average Difference: -0.026 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 108 Average Difference: -0.084 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 114 Average Difference: 0.137 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 101 Average Difference: -0.121 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 107 Average Difference: 0.060 +/- 0.416 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 175.364 -0.188 RESID 3 (H): CA 55.900 55.900 55.396 0.504 RESID 3 (H): CB 30.029 30.029 30.318 -0.289 RESID 4 (G): N 110.613 110.613 112.032 -1.419 RESID 4 (G): C 174.068 174.068 173.883 0.185 RESID 4 (G): CA 45.141 45.141 44.731 0.410 RESID 4 (G): H 8.500 8.500 8.597 -0.097 RESID 5 (V): N 119.318 119.318 121.247 -1.929 RESID 5 (V): HA 4.128 4.128 4.226 -0.098 RESID 5 (V): C 176.361 176.361 175.532 0.829 RESID 5 (V): CA 61.987 61.987 61.533 0.454 RESID 5 (V): CB 32.635 32.635 34.844 -2.209 RESID 5 (V): H 8.094 8.094 8.204 -0.110 RESID 6 (E): N 124.369 124.369 127.202 -2.833 RESID 6 (E): HA 4.288 4.288 4.447 -0.159 RESID 6 (E): C 177.012 177.012 176.491 0.521 RESID 6 (E): CA 56.699 56.699 56.073 0.626 RESID 6 (E): CB 30.029 30.029 29.803 0.226 RESID 6 (E): H 8.545 8.545 8.789 -0.244 RESID 7 (G): N 109.747 109.747 111.530 -1.783 RESID 7 (G): C 174.117 174.117 173.948 0.169 RESID 7 (G): CA 45.568 45.568 44.979 0.589 RESID 7 (G): H 8.352 8.352 8.490 -0.138 RESID 8 (R): N 120.059 120.059 118.355 1.704 RESID 8 (R): HA 4.342 4.342 3.980 0.362 RESID 8 (R): C 176.016 176.016 174.412 1.604 RESID 8 (R): CA 55.833 55.833 56.434 -0.601 RESID 8 (R): CB 30.444 30.444 28.910 1.534 RESID 8 (R): H 8.084 8.084 8.082 0.002 RESID 9 (N): N 119.379 119.379 119.952 -0.573 RESID 9 (N): HA 4.332 4.332 4.865 -0.533 RESID 9 (N): C 174.667 174.667 174.118 0.549 RESID 9 (N): CA 53.441 53.441 52.342 1.099 RESID 9 (N): CB 38.480 38.480 40.878 -2.398 RESID 9 (N): H 8.411 8.411 8.209 0.202 RESID 10 (R): N 121.700 121.700 121.082 0.618 RESID 10 (R): HA 4.649 4.649 4.591 0.058 RESID 10 (R): CA 53.147 53.147 54.803 -1.656 RESID 10 (R): CB 30.197 30.197 30.115 0.082 RESID 10 (R): H 8.138 8.138 8.669 -0.531 RESID 11 (P): HA 4.443 4.443 4.697 -0.254 RESID 11 (P): C 176.815 176.815 176.563 0.252 RESID 11 (P): CA 63.177 63.177 62.715 0.462 RESID 11 (P): CB 31.820 31.820 32.463 -0.643 RESID 12 (S): N 116.291 116.291 115.852 0.439 RESID 12 (S): HA 4.418 4.418 4.388 0.030 RESID 12 (S): C 173.702 173.702 173.425 0.277 RESID 12 (S): CA 58.031 58.031 58.248 -0.217 RESID 12 (S): CB 64.032 64.032 64.205 -0.173 RESID 12 (S): H 8.325 8.325 8.206 0.119 RESID 13 (A): N 126.862 126.862 123.225 3.637 RESID 13 (A): HA 4.388 4.388 4.447 -0.059 RESID 13 (A): CA 50.458 50.458 51.123 -0.665 RESID 13 (A): CB 18.257 18.257 19.097 -0.840 RESID 13 (A): H 8.166 8.166 8.414 -0.248 RESID 14 (P): C 176.368 176.368 177.367 -0.999 RESID 14 (P): CA 62.937 62.937 62.261 0.676 RESID 14 (P): CB 32.022 32.022 32.541 -0.519 RESID 15 (L): N 120.969 120.969 115.907 5.062 RESID 15 (L): HA 4.258 4.258 4.391 -0.133 RESID 15 (L): C 176.124 176.124 176.747 -0.623 RESID 15 (L): CA 54.527 54.527 56.352 -1.825 RESID 15 (L): CB 43.418 43.418 41.329 2.089 RESID 15 (L): H 7.875 7.875 8.415 -0.540 RESID 16 (D): N 121.780 121.780 120.719 1.061 RESID 16 (D): HA 4.593 4.593 4.669 -0.076 RESID 16 (D): C 176.208 176.208 178.239 -2.031 RESID 16 (D): CA 52.468 52.468 56.390 -3.922 RESID 16 (D): CB 41.629 41.629 40.393 1.236 RESID 16 (D): H 7.850 7.850 8.287 -0.437 RESID 17 (S): N 114.435 114.435 116.407 -1.972 RESID 17 (S): HA 4.120 4.120 4.201 -0.081 RESID 17 (S): C 177.207 177.207 176.751 0.456 RESID 17 (S): CA 62.322 62.322 61.693 0.629 RESID 17 (S): H 8.658 8.658 8.330 0.328 RESID 18 (Q): N 122.403 122.403 119.959 2.444 RESID 18 (Q): HA 4.197 4.197 4.038 0.159 RESID 18 (Q): C 178.715 178.715 177.764 0.951 RESID 18 (Q): CA 58.113 58.113 59.150 -1.037 RESID 18 (Q): CB 28.040 28.040 28.430 -0.390 RESID 18 (Q): H 8.140 8.140 7.671 0.469 RESID 19 (A): N 124.743 124.743 122.053 2.690 RESID 19 (A): HA 4.176 4.176 4.037 0.139 RESID 19 (A): C 180.616 180.616 179.537 1.079 RESID 19 (A): CA 54.605 54.605 54.758 -0.153 RESID 19 (A): CB 19.028 19.028 17.891 1.137 RESID 19 (A): H 8.455 8.455 7.800 0.655 RESID 20 (A): N 119.089 119.089 121.007 -1.918 RESID 20 (A): HA 4.179 4.179 4.036 0.143 RESID 20 (A): C 179.239 179.239 179.426 -0.187 RESID 20 (A): CA 55.271 55.271 54.888 0.383 RESID 20 (A): CB 18.192 18.192 18.357 -0.165 RESID 20 (A): H 8.993 8.993 7.895 1.098 RESID 21 (A): N 119.226 119.226 121.035 -1.809 RESID 21 (A): HA 4.060 4.060 3.845 0.215 RESID 21 (A): C 180.230 180.230 179.782 0.448 RESID 21 (A): CA 55.143 55.143 55.047 0.096 RESID 21 (A): CB 18.028 18.028 18.308 -0.280 RESID 21 (A): H 7.724 7.724 8.107 -0.383 RESID 22 (Q): N 119.310 119.310 118.114 1.196 RESID 22 (Q): HA 4.129 4.129 4.040 0.089 RESID 22 (Q): C 179.319 179.319 178.721 0.598 RESID 22 (Q): CA 58.762 58.762 58.914 -0.152 RESID 22 (Q): CB 28.029 28.029 28.473 -0.444 RESID 22 (Q): H 7.638 7.638 8.492 -0.854 RESID 23 (V): N 121.565 121.565 120.283 1.282 RESID 23 (V): HA 3.966 3.966 3.699 0.267 RESID 23 (V): C 178.026 178.026 177.859 0.167 RESID 23 (V): CA 66.142 66.142 66.034 0.107 RESID 23 (V): CB 30.966 30.966 31.223 -0.257 RESID 23 (V): H 8.442 8.442 8.028 0.414 RESID 24 (A): N 121.400 121.400 121.862 -0.462 RESID 24 (A): HA 4.096 4.096 3.932 0.164 RESID 24 (A): C 178.758 178.758 180.009 -1.251 RESID 24 (A): CA 55.915 55.915 55.520 0.395 RESID 24 (A): CB 16.650 16.650 18.034 -1.384 RESID 24 (A): H 8.495 8.495 8.529 -0.034 RESID 25 (S): N 112.138 112.138 114.624 -2.486 RESID 25 (S): HA 4.093 4.093 4.174 -0.081 RESID 25 (S): C 177.271 177.271 176.891 0.380 RESID 25 (S): CA 62.166 62.166 62.300 -0.134 RESID 25 (S): CB 63.032 63.032 62.631 0.401 RESID 25 (S): H 7.936 7.936 8.243 -0.307 RESID 26 (T): N 119.701 119.701 120.012 -0.311 RESID 26 (T): HA 4.380 4.380 3.991 0.389 RESID 26 (T): C 175.456 175.456 176.314 -0.858 RESID 26 (T): CA 67.129 67.129 67.090 0.039 RESID 26 (T): CB 68.800 68.800 68.812 -0.012 RESID 26 (T): H 7.775 7.775 7.700 0.075 RESID 27 (L): N 119.270 119.270 120.297 -1.027 RESID 27 (L): HA 3.563 3.563 4.110 -0.547 RESID 27 (L): C 178.390 178.390 179.022 -0.632 RESID 27 (L): CA 57.669 57.669 57.435 0.234 RESID 27 (L): CB 42.030 42.030 41.075 0.955 RESID 27 (L): H 8.006 8.006 8.463 -0.457 RESID 28 (Q): N 115.843 115.843 120.213 -4.370 RESID 28 (Q): HA 3.804 3.804 4.028 -0.224 RESID 28 (Q): C 178.657 178.657 177.863 0.794 RESID 28 (Q): CA 58.712 58.712 59.048 -0.336 RESID 28 (Q): CB 28.029 28.029 28.821 -0.792 RESID 28 (Q): H 8.485 8.485 8.203 0.282 RESID 29 (A): N 118.779 118.779 122.867 -4.088 RESID 29 (A): HA 4.008 4.008 4.076 -0.068 RESID 29 (A): C 178.259 178.259 179.686 -1.427 RESID 29 (A): CA 53.962 53.962 54.817 -0.855 RESID 29 (A): CB 18.738 18.738 18.436 0.302 RESID 29 (A): H 7.432 7.432 7.846 -0.414 RESID 30 (L): N 113.442 113.442 117.476 -4.034 RESID 30 (L): HA 3.996 3.996 4.001 -0.005 RESID 30 (L): C 175.924 175.924 178.317 -2.393 RESID 30 (L): CA 55.564 55.564 56.757 -1.193 RESID 30 (L): CB 42.266 42.266 40.750 1.516 RESID 30 (L): H 7.311 7.311 7.808 -0.497 RESID 31 (A): N 119.563 119.563 119.785 -0.222 RESID 31 (A): HA 4.172 4.172 4.017 0.155 RESID 31 (A): C 176.316 176.316 177.587 -1.271 RESID 31 (A): CA 51.656 51.656 53.823 -2.167 RESID 31 (A): CB 18.077 18.077 18.561 -0.484 RESID 31 (A): H 7.223 7.223 7.342 -0.119 RESID 32 (T): N 114.613 114.613 114.735 -0.122 RESID 32 (T): HA 4.950 4.950 4.078 0.872 RESID 32 (T): CA 58.129 58.129 62.802 -4.673 RESID 32 (T): CB 69.098 69.098 68.612 0.486 RESID 32 (T): H 8.399 8.399 7.921 0.478 RESID 33 (P): HA 4.438 4.438 4.104 0.334 RESID 33 (P): C 178.207 178.207 178.449 -0.242 RESID 33 (P): CA 66.905 66.905 66.098 0.807 RESID 33 (P): CB 31.264 31.264 31.729 -0.465 RESID 34 (S): N 110.767 110.767 112.757 -1.990 RESID 34 (S): HA 4.026 4.026 4.097 -0.071 RESID 34 (S): C 176.742 176.742 176.806 -0.064 RESID 34 (S): CA 61.782 61.782 62.259 -0.477 RESID 34 (S): CB 62.432 62.432 62.499 -0.067 RESID 34 (S): H 8.407 8.407 8.471 -0.064 RESID 35 (R): N 120.135 120.135 121.578 -1.443 RESID 35 (R): HA 4.054 4.054 4.126 -0.072 RESID 35 (R): C 178.283 178.283 178.741 -0.458 RESID 35 (R): CA 60.532 60.532 58.846 1.686 RESID 35 (R): CB 28.953 28.953 30.008 -1.055 RESID 35 (R): H 7.341 7.341 7.612 -0.271 RESID 36 (L): N 118.454 118.454 122.187 -3.733 RESID 36 (L): HA 4.054 4.054 4.044 0.010 RESID 36 (L): C 180.643 180.643 178.555 2.088 RESID 36 (L): CA 57.809 57.809 57.951 -0.142 RESID 36 (L): CB 41.778 41.778 41.434 0.344 RESID 36 (L): H 8.226 8.226 8.343 -0.117 RESID 37 (M): N 121.073 121.073 118.796 2.277 RESID 37 (M): HA 3.928 3.928 4.090 -0.162 RESID 37 (M): C 177.671 177.671 178.724 -1.053 RESID 37 (M): CA 60.613 60.613 59.290 1.323 RESID 37 (M): CB 33.128 33.128 32.625 0.503 RESID 37 (M): H 8.447 8.447 7.995 0.452 RESID 38 (I): N 118.239 118.239 120.270 -2.031 RESID 38 (I): HA 3.440 3.440 3.636 -0.196 RESID 38 (I): C 177.092 177.092 178.088 -0.996 RESID 38 (I): CA 65.675 65.675 65.296 0.379 RESID 38 (I): CB 38.255 38.255 37.690 0.565 RESID 38 (I): H 7.763 7.763 7.955 -0.192 RESID 39 (L): N 116.073 116.073 119.948 -3.875 RESID 39 (L): HA 3.826 3.826 4.025 -0.199 RESID 39 (L): C 178.941 178.941 179.229 -0.288 RESID 39 (L): CA 58.031 58.031 58.326 -0.295 RESID 39 (L): CB 41.780 41.780 40.730 1.050 RESID 39 (L): H 8.538 8.538 8.559 -0.021 RESID 40 (T): N 106.678 106.678 115.762 -9.084 RESID 40 (T): HA 3.932 3.932 3.842 0.090 RESID 40 (T): C 177.747 177.747 176.753 0.994 RESID 40 (T): CA 65.536 65.536 66.761 -1.225 RESID 40 (T): CB 68.360 68.360 68.605 -0.245 RESID 40 (T): H 8.086 8.086 8.142 -0.056 RESID 41 (Q): N 122.344 122.344 119.928 2.416 RESID 41 (Q): HA 4.006 4.006 4.096 -0.090 RESID 41 (Q): C 178.348 178.348 178.876 -0.528 RESID 41 (Q): CA 57.925 57.925 58.574 -0.649 RESID 41 (Q): CB 27.520 27.520 28.284 -0.764 RESID 41 (Q): H 7.593 7.593 7.700 -0.107 RESID 42 (L): N 116.302 116.302 121.259 -4.957 RESID 42 (L): C 178.418 178.418 179.167 -0.749 RESID 42 (L): CA 55.531 55.531 57.670 -2.139 RESID 42 (L): CB 41.349 41.349 41.718 -0.369 RESID 42 (L): H 7.570 7.570 7.898 -0.328 RESID 43 (R): N 119.954 119.954 118.183 1.771 RESID 43 (R): HA 3.915 3.915 3.904 0.011 RESID 43 (R): C 177.205 177.205 177.810 -0.605 RESID 43 (R): CA 58.704 58.704 59.284 -0.580 RESID 43 (R): CB 29.443 29.443 30.033 -0.590 RESID 43 (R): H 7.612 7.612 8.357 -0.745 RESID 44 (N): N 114.682 114.682 115.749 -1.067 RESID 44 (N): HA 4.760 4.760 4.585 0.175 RESID 44 (N): C 174.507 174.507 175.888 -1.381 RESID 44 (N): CA 53.953 53.953 54.600 -0.647 RESID 44 (N): CB 39.030 39.030 39.215 -0.185 RESID 44 (N): H 7.567 7.567 7.726 -0.159 RESID 45 (G): N 109.113 109.113 107.679 1.434 RESID 45 (G): CA 44.268 44.268 44.876 -0.608 RESID 45 (G): H 7.361 7.361 8.278 -0.917 RESID 46 (P): C 178.412 178.412 175.747 2.665 RESID 46 (P): CA 62.580 62.580 63.459 -0.878 RESID 46 (P): CB 33.129 33.129 31.382 1.747 RESID 47 (L): N 120.363 120.363 119.192 1.171 RESID 47 (L): HA 5.031 5.031 4.879 0.152 RESID 47 (L): CA 52.550 52.550 52.756 -0.206 RESID 47 (L): CB 48.210 48.210 42.224 5.986 RESID 47 (L): H 8.252 8.252 8.038 0.214 RESID 48 (P): C 177.313 177.313 178.574 -1.261 RESID 48 (P): CA 61.835 61.835 61.856 -0.021 RESID 48 (P): CB 32.383 32.383 32.664 -0.281 RESID 49 (V): N 119.384 119.384 119.512 -0.128 RESID 49 (V): HA 3.607 3.607 3.656 -0.049 RESID 49 (V): C 176.710 176.710 178.288 -1.578 RESID 49 (V): CA 66.188 66.188 67.543 -1.355 RESID 49 (V): CB 31.581 31.581 31.318 0.263 RESID 49 (V): H 9.074 9.074 8.957 0.117 RESID 50 (T): N 111.293 111.293 114.921 -3.628 RESID 50 (T): HA 4.181 4.181 4.103 0.078 RESID 50 (T): C 176.717 176.717 176.339 0.378 RESID 50 (T): CA 65.063 65.063 66.775 -1.712 RESID 50 (T): CB 68.032 68.032 68.302 -0.270 RESID 50 (T): H 7.848 7.848 8.103 -0.255 RESID 51 (D): N 120.138 120.138 121.862 -1.724 RESID 51 (D): HA 4.205 4.205 4.466 -0.261 RESID 51 (D): C 174.723 174.723 178.446 -3.723 RESID 51 (D): CA 56.781 56.781 57.024 -0.243 RESID 51 (D): CB 41.111 41.111 40.530 0.581 RESID 51 (D): H 7.108 7.108 8.331 -1.223 RESID 52 (L): N 121.089 121.089 121.347 -0.258 RESID 52 (L): HA 3.985 3.985 3.970 0.015 RESID 52 (L): C 177.089 177.089 178.556 -1.467 RESID 52 (L): CA 58.161 58.161 57.808 0.353 RESID 52 (L): CB 41.780 41.780 41.766 0.014 RESID 52 (L): H 7.943 7.943 8.411 -0.468 RESID 53 (A): N 119.237 119.237 121.098 -1.861 RESID 53 (A): HA 3.872 3.872 3.870 0.002 RESID 53 (A): C 179.466 179.466 179.418 0.048 RESID 53 (A): CA 55.663 55.663 55.110 0.553 RESID 53 (A): CB 17.619 17.619 17.942 -0.323 RESID 53 (A): H 8.480 8.480 8.148 0.332 RESID 54 (E): N 115.655 115.655 119.060 -3.405 RESID 54 (E): HA 4.054 4.054 3.970 0.084 RESID 54 (E): C 179.073 179.073 177.977 1.096 RESID 54 (E): CA 58.827 58.827 58.883 -0.056 RESID 54 (E): CB 29.400 29.400 29.564 -0.164 RESID 54 (E): H 7.705 7.705 7.859 -0.154 RESID 55 (A): N 120.276 120.276 121.070 -0.794 RESID 55 (A): HA 4.137 4.137 4.116 0.021 RESID 55 (A): C 179.771 179.771 179.162 0.609 RESID 55 (A): CA 54.661 54.661 54.428 0.233 RESID 55 (A): CB 18.235 18.235 19.028 -0.793 RESID 55 (A): H 7.928 7.928 7.730 0.198 RESID 56 (I): N 107.195 107.195 117.333 -10.138 RESID 56 (I): C 176.053 176.053 177.195 -1.142 RESID 56 (I): CA 60.551 60.551 62.962 -2.411 RESID 56 (I): CB 38.497 38.497 38.953 -0.456 RESID 56 (I): H 7.507 7.507 7.798 -0.291 RESID 57 (G): N 111.108 111.108 107.270 3.838 RESID 57 (G): C 174.421 174.421 173.753 0.668 RESID 57 (G): CA 46.960 46.960 44.612 2.348 RESID 57 (G): H 7.757 7.757 8.108 -0.351 RESID 58 (M): N 118.089 118.089 119.452 -1.363 RESID 58 (M): HA 3.933 3.933 4.140 -0.207 RESID 58 (M): C 174.157 174.157 174.722 -0.565 RESID 58 (M): CA 54.091 54.091 56.655 -2.564 RESID 58 (M): CB 38.062 38.062 32.622 5.440 RESID 58 (M): H 7.659 7.659 7.842 -0.183 RESID 59 (E): N 121.656 121.656 123.231 -1.575 RESID 59 (E): HA 4.340 4.340 4.350 -0.010 RESID 59 (E): C 178.355 178.355 176.276 2.079 RESID 59 (E): CA 56.643 56.643 57.220 -0.577 RESID 59 (E): CB 30.029 30.029 29.660 0.369 RESID 59 (E): H 8.523 8.523 8.479 0.044 RESID 60 (Q): N 123.686 123.686 120.016 3.670 RESID 60 (Q): HA 4.214 4.214 3.993 0.221 RESID 60 (Q): C 177.961 177.961 177.248 0.713 RESID 60 (Q): CA 60.616 60.616 58.848 1.768 RESID 60 (Q): CB 29.015 29.015 28.317 0.698 RESID 60 (Q): H 9.009 9.009 8.521 0.488 RESID 61 (S): N 115.101 115.101 115.594 -0.493 RESID 61 (S): C 176.801 176.801 176.238 0.563 RESID 61 (S): CA 61.213 61.213 61.041 0.172 RESID 61 (S): H 8.964 8.964 8.417 0.547 RESID 62 (A): N 126.069 126.069 124.533 1.536 RESID 62 (A): HA 4.351 4.351 4.118 0.233 RESID 62 (A): C 180.635 180.635 179.720 0.915 RESID 62 (A): CA 54.258 54.258 54.786 -0.528 RESID 62 (A): CB 18.623 18.623 18.226 0.397 RESID 62 (A): H 7.103 7.103 7.657 -0.554 RESID 63 (V): N 119.252 119.252 119.620 -0.368 RESID 63 (V): C 177.842 177.842 177.675 0.167 RESID 63 (V): CA 66.798 66.798 66.386 0.412 RESID 63 (V): CB 31.264 31.264 31.160 0.104 RESID 63 (V): H 7.971 7.971 7.656 0.315 RESID 64 (S): N 115.494 115.494 115.213 0.281 RESID 64 (S): HA 4.034 4.034 3.918 0.116 RESID 64 (S): C 176.835 176.835 176.750 0.085 RESID 64 (S): CA 62.400 62.400 61.930 0.470 RESID 64 (S): CB 62.752 62.752 63.007 -0.255 RESID 64 (S): H 8.743 8.743 7.987 0.756 RESID 65 (H): N 120.010 120.010 121.261 -1.251 RESID 65 (H): HA 4.360 4.360 4.361 -0.001 RESID 65 (H): C 177.731 177.731 177.290 0.441 RESID 65 (H): CA 59.998 59.998 60.126 -0.128 RESID 65 (H): CB 29.934 29.934 30.225 -0.291 RESID 65 (H): H 7.804 7.804 8.080 -0.276 RESID 66 (Q): N 115.590 115.590 119.658 -4.068 RESID 66 (Q): HA 4.035 4.035 4.105 -0.070 RESID 66 (Q): C 179.055 179.055 178.425 0.630 RESID 66 (Q): CA 57.530 57.530 58.573 -1.043 RESID 66 (Q): H 7.751 7.751 8.158 -0.407 RESID 67 (L): N 118.746 118.746 119.638 -0.892 RESID 67 (L): HA 3.947 3.947 3.986 -0.039 RESID 67 (L): C 178.334 178.334 178.983 -0.649 RESID 67 (L): CA 57.846 57.846 57.913 -0.067 RESID 67 (L): CB 41.103 41.103 40.876 0.227 RESID 67 (L): H 8.648 8.648 8.676 -0.028 RESID 68 (R): N 119.610 119.610 119.753 -0.143 RESID 68 (R): HA 3.943 3.943 3.901 0.042 RESID 68 (R): C 178.807 178.807 178.602 0.205 RESID 68 (R): CA 59.377 59.377 59.494 -0.117 RESID 68 (R): CB 29.475 29.475 29.943 -0.468 RESID 68 (R): H 7.607 7.607 7.726 -0.119 RESID 69 (V): N 119.719 119.719 119.972 -0.253 RESID 69 (V): HA 3.633 3.633 3.629 0.004 RESID 69 (V): C 178.690 178.690 177.972 0.718 RESID 69 (V): CA 66.454 66.454 66.533 -0.079 RESID 69 (V): CB 31.779 31.779 31.564 0.215 RESID 69 (V): H 7.259 7.259 7.675 -0.416 RESID 70 (L): N 117.532 117.532 119.870 -2.338 RESID 70 (L): HA 3.948 3.948 3.871 0.077 RESID 70 (L): C 179.144 179.144 179.116 0.028 RESID 70 (L): CA 57.750 57.750 57.663 0.087 RESID 70 (L): CB 41.860 41.860 41.389 0.471 RESID 70 (L): H 8.375 8.375 8.331 0.044 RESID 71 (R): N 122.498 122.498 117.121 5.377 RESID 71 (R): HA 3.931 3.931 4.056 -0.125 RESID 71 (R): C 180.499 180.499 179.159 1.340 RESID 71 (R): CA 58.777 58.777 58.842 -0.065 RESID 71 (R): CB 30.155 30.155 29.734 0.421 RESID 71 (R): H 8.822 8.822 8.577 0.245 RESID 72 (N): N 121.816 121.816 117.439 4.377 RESID 72 (N): C 177.170 177.170 176.050 1.120 RESID 72 (N): CA 55.777 55.777 55.607 0.170 RESID 72 (N): CB 37.734 37.734 39.344 -1.610 RESID 72 (N): H 8.144 8.144 7.847 0.297 RESID 73 (L): N 117.044 117.044 113.040 4.004 RESID 73 (L): HA 4.345 4.345 4.767 -0.422 RESID 73 (L): C 176.984 176.984 175.591 1.393 RESID 73 (L): CA 55.125 55.125 54.539 0.586 RESID 73 (L): CB 43.269 43.269 42.128 1.141 RESID 73 (L): H 7.804 7.804 7.938 -0.134 RESID 74 (G): N 106.621 106.621 109.170 -2.549 RESID 74 (G): C 173.266 173.266 174.133 -0.867 RESID 74 (G): CA 46.022 46.022 45.262 0.760 RESID 74 (G): H 7.851 7.851 8.584 -0.733 RESID 75 (L): N 114.582 114.582 120.662 -6.080 RESID 75 (L): C 177.562 177.562 175.226 2.336 RESID 75 (L): CA 56.031 56.031 55.538 0.493 RESID 75 (L): CB 44.444 44.444 39.446 4.998 RESID 75 (L): H 7.808 7.808 8.332 -0.524 RESID 76 (V): N 110.980 110.980 112.653 -1.673 RESID 76 (V): HA 4.527 4.527 4.660 -0.133 RESID 76 (V): C 173.922 173.922 174.147 -0.225 RESID 76 (V): CA 57.943 57.943 60.682 -2.739 RESID 76 (V): CB 36.029 36.029 35.301 0.728 RESID 76 (V): H 7.079 7.079 7.894 -0.815 RESID 77 (V): N 118.619 118.619 120.452 -1.833 RESID 77 (V): HA 5.302 5.302 4.613 0.689 RESID 77 (V): C 174.041 174.041 174.654 -0.613 RESID 77 (V): CA 59.999 59.999 60.520 -0.521 RESID 77 (V): H 9.024 9.024 9.114 -0.090 RESID 78 (G): N 109.451 109.451 107.998 1.453 RESID 78 (G): C 172.225 172.225 172.383 -0.158 RESID 78 (G): CA 44.462 44.462 45.399 -0.937 RESID 78 (G): H 8.265 8.265 8.207 0.058 RESID 79 (D): N 122.826 122.826 121.625 1.201 RESID 79 (D): HA 4.746 4.746 4.854 -0.108 RESID 79 (D): C 174.817 174.817 175.106 -0.289 RESID 79 (D): CA 53.111 53.111 52.789 0.322 RESID 79 (D): CB 43.655 43.655 42.971 0.684 RESID 79 (D): H 8.479 8.479 8.150 0.329 RESID 80 (R): N 122.613 122.613 124.926 -2.313 RESID 80 (R): HA 4.412 4.412 4.224 0.188 RESID 80 (R): C 175.546 175.546 174.880 0.666 RESID 80 (R): CA 56.318 56.318 56.136 0.182 RESID 80 (R): CB 30.376 30.376 31.336 -0.960 RESID 80 (R): H 8.580 8.580 8.679 -0.099 RESID 81 (A): N 129.263 129.263 128.824 0.439 RESID 81 (A): HA 4.452 4.452 4.571 -0.119 RESID 81 (A): C 177.126 177.126 175.861 1.265 RESID 81 (A): CA 51.620 51.620 51.013 0.607 RESID 81 (A): CB 19.260 19.260 21.573 -2.313 RESID 81 (A): H 8.396 8.396 8.466 -0.070 RESID 82 (G): N 112.739 112.739 107.092 5.647 RESID 82 (G): C 174.856 174.856 174.257 0.599 RESID 82 (G): CA 46.392 46.392 46.495 -0.103 RESID 82 (G): H 8.641 8.641 8.382 0.259 RESID 83 (R): N 124.780 124.780 120.514 4.266 RESID 83 (R): HA 4.323 4.323 3.989 0.334 RESID 83 (R): C 176.339 176.339 175.209 1.130 RESID 83 (R): CA 56.690 56.690 56.361 0.329 RESID 83 (R): CB 30.221 30.221 28.370 1.851 RESID 83 (R): H 8.728 8.728 8.272 0.456 RESID 84 (S): N 114.678 114.678 114.393 0.285 RESID 84 (S): C 172.869 172.869 172.533 0.336 RESID 84 (S): CA 56.834 56.834 57.928 -1.093 RESID 84 (S): CB 65.191 65.191 64.334 0.857 RESID 84 (S): H 7.821 7.821 8.357 -0.536 RESID 85 (I): N 122.996 122.996 128.205 -5.209 RESID 85 (I): C 175.521 175.521 173.445 2.076 RESID 85 (I): CA 60.235 60.235 58.958 1.277 RESID 85 (I): CB 38.136 38.136 40.556 -2.420 RESID 85 (I): H 8.232 8.232 8.289 -0.057 RESID 86 (V): N 121.845 121.845 129.473 -7.628 RESID 86 (V): HA 4.310 4.310 4.321 -0.011 RESID 86 (V): C 174.818 174.818 174.198 0.620 RESID 86 (V): CA 59.738 59.738 60.531 -0.793 RESID 86 (V): CB 34.221 34.221 33.524 0.697 RESID 86 (V): H 8.495 8.495 8.224 0.271 RESID 87 (Y): N 125.020 125.020 127.687 -2.667 RESID 87 (Y): HA 4.319 4.319 4.915 -0.596 RESID 87 (Y): C 173.808 173.808 175.748 -1.940 RESID 87 (Y): CA 57.465 57.465 57.733 -0.268 RESID 87 (Y): CB 41.480 41.480 40.646 0.834 RESID 87 (Y): H 8.488 8.488 8.684 -0.196 RESID 88 (S): N 110.681 110.681 115.415 -4.734 RESID 88 (S): HA 5.414 5.414 4.879 0.535 RESID 88 (S): C 174.693 174.693 173.177 1.516 RESID 88 (S): CA 56.113 56.113 56.713 -0.600 RESID 88 (S): CB 66.309 66.309 67.318 -1.009 RESID 88 (S): H 8.718 8.718 9.242 -0.524 RESID 89 (L): N 119.612 119.612 122.480 -2.868 RESID 89 (L): HA 4.927 4.927 4.318 0.609 RESID 89 (L): C 179.031 179.031 177.046 1.985 RESID 89 (L): CA 55.325 55.325 55.010 0.315 RESID 89 (L): CB 41.720 41.720 42.522 -0.802 RESID 89 (L): H 9.034 9.034 8.467 0.567 RESID 90 (Y): N 120.540 120.540 124.251 -3.711 RESID 90 (Y): HA 4.622 4.622 4.176 0.446 RESID 90 (Y): CA 61.712 61.712 60.913 0.800 RESID 90 (Y): H 8.075 8.075 8.401 -0.326 RESID 93 (H): C 177.850 177.850 177.203 0.647 RESID 94 (V): N 120.211 120.211 118.273 1.938 RESID 94 (V): HA 3.501 3.501 3.719 -0.218 RESID 94 (V): C 176.785 176.785 177.806 -1.021 RESID 94 (V): CA 66.666 66.666 66.501 0.165 RESID 94 (V): CB 31.637 31.637 30.905 0.732 RESID 94 (V): H 8.164 8.164 8.322 -0.158 RESID 95 (A): N 119.221 119.221 119.810 -0.589 RESID 95 (A): HA 3.790 3.790 4.072 -0.282 RESID 95 (A): C 177.979 177.979 179.963 -1.984 RESID 95 (A): CA 55.479 55.479 54.985 0.494 RESID 95 (A): CB 18.110 18.110 18.388 -0.278 RESID 95 (A): H 6.942 6.942 7.488 -0.546 RESID 96 (Q): N 115.416 115.416 118.660 -3.244 RESID 96 (Q): HA 4.035 4.035 4.085 -0.050 RESID 96 (Q): C 177.993 177.993 178.728 -0.735 RESID 96 (Q): CA 58.842 58.842 58.637 0.205 RESID 96 (Q): CB 28.029 28.029 28.502 -0.473 RESID 96 (Q): H 7.795 7.795 7.981 -0.186 RESID 97 (L): N 120.758 120.758 118.045 2.713 RESID 97 (L): HA 3.849 3.849 4.305 -0.456 RESID 97 (L): C 177.974 177.974 179.156 -1.182 RESID 97 (L): CA 59.282 59.282 58.023 1.259 RESID 97 (L): CB 41.046 41.046 41.163 -0.117 RESID 97 (L): H 8.197 8.197 8.266 -0.069 RESID 98 (L): N 117.567 117.567 120.638 -3.071 RESID 98 (L): HA 3.830 3.830 3.980 -0.150 RESID 98 (L): C 178.219 178.219 178.292 -0.073 RESID 98 (L): CA 57.730 57.730 58.532 -0.802 RESID 98 (L): CB 41.862 41.862 41.756 0.106 RESID 98 (L): H 7.660 7.660 8.191 -0.531 RESID 99 (D): N 118.607 118.607 119.564 -0.957 RESID 99 (D): HA 4.109 4.109 4.390 -0.281 RESID 99 (D): C 179.382 179.382 179.220 0.162 RESID 99 (D): CA 58.035 58.035 57.731 0.304 RESID 99 (D): CB 39.839 39.839 40.258 -0.419 RESID 99 (D): H 8.295 8.295 8.591 -0.296 RESID 100 (E): N 117.542 117.542 120.429 -2.887 RESID 100 (E): HA 3.849 3.849 4.194 -0.345 RESID 100 (E): C 179.389 179.389 178.963 0.426 RESID 100 (E): CA 58.023 58.023 59.208 -1.185 RESID 100 (E): CB 29.029 29.029 29.732 -0.703 RESID 100 (E): H 8.334 8.334 7.849 0.485 RESID 101 (A): N 122.890 122.890 123.958 -1.068 RESID 101 (A): HA 3.998 3.998 4.144 -0.146 RESID 101 (A): C 180.184 180.184 179.771 0.413 RESID 101 (A): CA 55.520 55.520 55.316 0.205 RESID 101 (A): CB 17.619 17.619 18.682 -1.063 RESID 101 (A): H 8.550 8.550 8.572 -0.022 RESID 102 (I): N 119.952 119.952 119.486 0.466 RESID 102 (I): HA 3.589 3.589 3.794 -0.205 RESID 102 (I): C 178.114 178.114 177.529 0.585 RESID 102 (I): CA 65.376 65.376 63.949 1.427 RESID 102 (I): CB 38.029 38.029 37.273 0.756 RESID 102 (I): H 8.493 8.493 8.612 -0.119 RESID 103 (Y): N 120.625 120.625 120.675 -0.050 RESID 103 (Y): HA 4.171 4.171 4.036 0.135 RESID 103 (Y): C 179.772 179.772 177.787 1.985 RESID 103 (Y): CA 60.724 60.724 62.290 -1.566 RESID 103 (Y): CB 37.500 37.500 38.385 -0.885 RESID 103 (Y): H 8.520 8.520 8.160 0.360 RESID 104 (H): N 117.456 117.456 118.174 -0.718 RESID 104 (H): HA 4.425 4.425 4.084 0.341 RESID 104 (H): C 176.377 176.377 177.507 -1.130 RESID 104 (H): CA 60.043 60.043 59.488 0.555 RESID 104 (H): CB 29.029 29.029 30.024 -0.995 RESID 104 (H): H 8.622 8.622 8.539 0.083 RESID 105 (S): N 113.596 113.596 114.261 -0.665 RESID 105 (S): C 176.712 176.712 176.666 0.046 RESID 105 (S): CA 61.852 61.852 61.018 0.834 RESID 105 (S): CB 63.550 63.550 63.267 0.283 RESID 105 (S): H 7.900 7.900 8.191 -0.291 RESID 106 (E): N 119.022 119.022 119.075 -0.053 RESID 106 (E): HA 4.013 4.013 4.181 -0.168 RESID 106 (E): C 177.902 177.902 178.366 -0.464 RESID 106 (E): CA 58.031 58.031 58.101 -0.070 RESID 106 (E): CB 29.279 29.279 29.307 -0.028 RESID 106 (E): H 8.181 8.181 8.489 -0.308 RESID 107 (H): N 116.482 116.482 118.687 -2.205 RESID 107 (H): HA 4.407 4.407 4.103 0.304 RESID 107 (H): C 175.575 175.575 176.598 -1.023 RESID 107 (H): CA 57.343 57.343 58.638 -1.295 RESID 107 (H): CB 28.580 28.580 29.717 -1.137 RESID 107 (H): H 7.770 7.770 7.615 0.155 RESID 108 (L): N 120.346 120.346 117.098 3.248 RESID 108 (L): HA 4.054 4.054 3.986 0.068 RESID 108 (L): C 177.404 177.404 177.156 0.248 RESID 108 (L): CA 55.991 55.991 55.284 0.707 RESID 108 (L): CB 42.030 42.030 42.505 -0.475 RESID 108 (L): H 7.682 7.682 7.713 -0.031 RESID 109 (H): N 117.222 117.222 118.093 -0.871 RESID 109 (H): HA 4.054 4.054 4.144 -0.090 RESID 109 (H): C 174.606 174.606 175.668 -1.062 RESID 109 (H): CA 56.029 56.029 56.167 -0.138 RESID 109 (H): CB 28.517 28.517 29.227 -0.711 RESID 109 (H): H 8.030 8.030 7.808 0.222 RESID 110 (L): N 121.114 121.114 125.349 -4.235 RESID 110 (L): HA 4.298 4.298 4.132 0.166 RESID 110 (L): C 178.028 178.028 178.226 -0.198 RESID 110 (L): CA 55.574 55.574 56.122 -0.548 RESID 110 (L): CB 42.076 42.076 42.029 0.047 RESID 110 (L): H 7.973 7.973 8.431 -0.458 RESID 111 (G): N 108.631 108.631 105.097 3.534 RESID 111 (G): C 174.606 174.606 173.852 0.754 RESID 111 (G): CA 45.580 45.580 45.473 0.107 RESID 111 (G): H 8.255 8.255 7.908 0.347 RESID 112 (L): N 121.022 121.022 120.791 0.231 RESID 112 (L): HA 4.359 4.359 4.626 -0.267 RESID 112 (L): C 177.701 177.701 176.028 1.673 RESID 112 (L): CA 55.476 55.476 54.290 1.186 RESID 112 (L): CB 41.899 41.899 42.295 -0.396 RESID 112 (L): H 7.981 7.981 7.555 0.426 RESID 113 (S): N 115.471 115.471 120.271 -4.800 RESID 113 (S): HA 4.432 4.432 4.671 -0.239 RESID 113 (S): C 174.381 174.381 173.359 1.022 RESID 113 (S): CA 58.527 58.527 57.425 1.101 RESID 113 (S): CB 63.593 63.593 65.133 -1.540 RESID 113 (S): H 8.215 8.215 8.467 -0.252 RESID 114 (D): N 121.696 121.696 122.004 -0.308 RESID 114 (D): HA 4.427 4.427 4.780 -0.353 RESID 114 (D): C 175.958 175.958 175.587 0.371 RESID 114 (D): CA 54.213 54.213 53.270 0.943 RESID 114 (D): CB 41.030 41.030 40.181 0.849 RESID 114 (D): H 8.203 8.203 8.503 -0.300 RESID 115 (R): N 120.088 120.088 123.261 -3.173 RESID 115 (R): HA 4.272 4.272 4.154 0.118 RESID 115 (R): C 175.792 175.792 175.565 0.227 RESID 115 (R): CA 55.735 55.735 55.808 -0.073 RESID 115 (R): CB 30.586 30.586 31.061 -0.475 RESID 115 (R): H 8.016 8.016 8.255 -0.239 RESID 116 (H): N 120.597 120.597 120.500 0.097 RESID 116 (H): CA 53.697 53.697 53.690 0.007 RESID 116 (H): CB 29.299 29.299 29.478 -0.179 RESID 116 (H): H 8.385 8.385 7.728 0.657 RESID 117 (P): HA 4.482 4.482 4.371 0.111 RESID 117 (P): C 177.090 177.090 177.208 -0.118 RESID 117 (P): CA 63.177 63.177 63.602 -0.425 RESID 117 (P): CB 31.820 31.820 32.030 -0.210 RESID 118 (S): N 116.220 116.220 115.472 0.748 RESID 118 (S): HA 4.465 4.465 4.490 -0.025 RESID 118 (S): C 174.287 174.287 173.991 0.296 RESID 118 (S): CA 58.110 58.110 57.555 0.555 RESID 118 (S): CB 63.750 63.750 64.166 -0.416 RESID 118 (S): H 8.487 8.487 7.830 0.657 RESID 119 (A): N 126.082 126.082 123.915 2.167 RESID 119 (A): HA 4.439 4.439 4.362 0.077 RESID 119 (A): C 176.879 176.879 178.627 -1.748 RESID 119 (A): CA 52.449 52.449 52.445 0.004 RESID 119 (A): CB 19.483 19.483 18.916 0.567 RESID 119 (A): H 8.295 8.295 8.221 0.074 N HA C CA CB H RESID 4 (G): -1.419 ----- 0.185 0.410 ----- -0.097 RESID 5 (V): -1.929 -0.098 0.829 0.454 -2.209 -0.110 RESID 6 (E): -2.833 -0.159 0.521 0.626 0.226 -0.244 RESID 7 (G): -1.783 ----- 0.169 0.589 ----- -0.138 RESID 8 (R): 1.704 0.362 1.604 -0.601 1.534 0.002 RESID 9 (N): -0.573 -0.533 0.549 1.099 -2.398 0.202 RESID 10 (R): 0.618 0.058 ----- -1.656 0.082 -0.531 RESID 11 (P): ----- -0.254 0.252 0.462 -0.643 ----- RESID 12 (S): 0.439 0.030 0.277 -0.217 -0.173 0.119 RESID 13 (A): 3.637 -0.059 ----- -0.665 -0.840 -0.248 RESID 14 (P): ----- ----- -0.999 0.676 -0.519 ----- RESID 15 (L): 5.062 -0.133 -0.623 -1.825 2.089 -0.540 RESID 16 (D): 1.061 -0.076 -2.031 -3.922 1.236 -0.437 RESID 17 (S): -1.972 -0.081 0.456 0.629 ----- 0.328 RESID 18 (Q): 2.444 0.159 0.951 -1.037 -0.390 0.469 RESID 19 (A): 2.690 0.139 1.079 -0.153 1.137 0.655 RESID 20 (A): -1.918 0.143 -0.187 0.383 -0.165 1.098 RESID 21 (A): -1.809 0.215 0.448 0.096 -0.280 -0.383 RESID 22 (Q): 1.196 0.089 0.598 -0.152 -0.444 -0.854 RESID 23 (V): 1.282 0.267 0.167 0.107 -0.257 0.414 RESID 24 (A): -0.462 0.164 -1.251 0.395 -1.384 -0.034 RESID 25 (S): -2.486 -0.081 0.380 -0.134 0.401 -0.307 RESID 26 (T): -0.311 0.389 -0.858 0.039 -0.012 0.075 RESID 27 (L): -1.027 -0.547 -0.632 0.234 0.955 -0.457 RESID 28 (Q): -4.370 -0.224 0.794 -0.336 -0.792 0.282 RESID 29 (A): -4.088 -0.068 -1.427 -0.855 0.302 -0.414 RESID 30 (L): -4.034 -0.005 -2.393 -1.193 1.516 -0.497 RESID 31 (A): -0.222 0.155 -1.271 -2.167 -0.484 -0.119 RESID 32 (T): -0.122 0.872 ----- -4.673 0.486 0.478 RESID 33 (P): ----- 0.334 -0.242 0.807 -0.465 ----- RESID 34 (S): -1.990 -0.071 -0.064 -0.477 -0.067 -0.064 RESID 35 (R): -1.443 -0.072 -0.458 1.686 -1.055 -0.271 RESID 36 (L): -3.733 0.010 2.088 -0.142 0.344 -0.117 RESID 37 (M): 2.277 -0.162 -1.053 1.323 0.503 0.452 RESID 38 (I): -2.031 -0.196 -0.996 0.379 0.565 -0.192 RESID 39 (L): -3.875 -0.199 -0.288 -0.295 1.050 -0.021 RESID 40 (T): -9.084 0.090 0.994 -1.225 -0.245 -0.056 RESID 41 (Q): 2.416 -0.090 -0.528 -0.649 -0.764 -0.107 RESID 42 (L): -4.957 ----- -0.749 -2.139 -0.369 -0.328 RESID 43 (R): 1.771 0.011 -0.605 -0.580 -0.590 -0.745 RESID 44 (N): -1.067 0.175 -1.381 -0.647 -0.185 -0.159 RESID 45 (G): 1.434 ----- ----- -0.608 ----- -0.917 RESID 46 (P): ----- ----- 2.665 -0.878 1.747 ----- RESID 47 (L): 1.171 0.152 ----- -0.206 5.986 0.214 RESID 48 (P): ----- ----- -1.261 -0.021 -0.281 ----- RESID 49 (V): -0.128 -0.049 -1.578 -1.355 0.263 0.117 RESID 50 (T): -3.628 0.078 0.378 -1.712 -0.270 -0.255 RESID 51 (D): -1.724 -0.261 -3.723 -0.243 0.581 -1.223 RESID 52 (L): -0.258 0.015 -1.467 0.353 0.014 -0.468 RESID 53 (A): -1.861 0.002 0.048 0.553 -0.323 0.332 RESID 54 (E): -3.405 0.084 1.096 -0.056 -0.164 -0.154 RESID 55 (A): -0.794 0.021 0.609 0.233 -0.793 0.198 RESID 56 (I): -10.138 ----- -1.142 -2.411 -0.456 -0.291 RESID 57 (G): 3.838 ----- 0.668 2.348 ----- -0.351 RESID 58 (M): -1.363 -0.207 -0.565 -2.564 5.440 -0.183 RESID 59 (E): -1.575 -0.010 2.079 -0.577 0.369 0.044 RESID 60 (Q): 3.670 0.221 0.713 1.768 0.698 0.488 RESID 61 (S): -0.493 ----- 0.563 0.172 ----- 0.547 RESID 62 (A): 1.536 0.233 0.915 -0.528 0.397 -0.554 RESID 63 (V): -0.368 ----- 0.167 0.412 0.104 0.315 RESID 64 (S): 0.281 0.116 0.085 0.470 -0.255 0.756 RESID 65 (H): -1.251 -0.001 0.441 -0.128 -0.291 -0.276 RESID 66 (Q): -4.068 -0.070 0.630 -1.043 ----- -0.407 RESID 67 (L): -0.892 -0.039 -0.649 -0.067 0.227 -0.028 RESID 68 (R): -0.143 0.042 0.205 -0.117 -0.468 -0.119 RESID 69 (V): -0.253 0.004 0.718 -0.079 0.215 -0.416 RESID 70 (L): -2.338 0.077 0.028 0.087 0.471 0.044 RESID 71 (R): 5.377 -0.125 1.340 -0.065 0.421 0.245 RESID 72 (N): 4.377 ----- 1.120 0.170 -1.610 0.297 RESID 73 (L): 4.004 -0.422 1.393 0.586 1.141 -0.134 RESID 74 (G): -2.549 ----- -0.867 0.760 ----- -0.733 RESID 75 (L): -6.080 ----- 2.336 0.493 4.998 -0.524 RESID 76 (V): -1.673 -0.133 -0.225 -2.739 0.728 -0.815 RESID 77 (V): -1.833 0.689 -0.613 -0.521 ----- -0.090 RESID 78 (G): 1.453 ----- -0.158 -0.937 ----- 0.058 RESID 79 (D): 1.201 -0.108 -0.289 0.322 0.684 0.329 RESID 80 (R): -2.313 0.188 0.666 0.182 -0.960 -0.099 RESID 81 (A): 0.439 -0.119 1.265 0.607 -2.313 -0.070 RESID 82 (G): 5.647 ----- 0.599 -0.103 ----- 0.259 RESID 83 (R): 4.266 0.334 1.130 0.329 1.851 0.456 RESID 84 (S): 0.285 ----- 0.336 -1.093 0.857 -0.536 RESID 85 (I): -5.209 ----- 2.076 1.277 -2.420 -0.057 RESID 86 (V): -7.628 -0.011 0.620 -0.793 0.697 0.271 RESID 87 (Y): -2.667 -0.596 -1.940 -0.268 0.834 -0.196 RESID 88 (S): -4.734 0.535 1.516 -0.600 -1.009 -0.524 RESID 89 (L): -2.868 0.609 1.985 0.315 -0.802 0.567 RESID 90 (Y): -3.711 0.446 ----- 0.800 ----- -0.326 RESID 93 (H): ----- ----- 0.647 ----- ----- ----- RESID 94 (V): 1.938 -0.218 -1.021 0.165 0.732 -0.158 RESID 95 (A): -0.589 -0.282 -1.984 0.494 -0.278 -0.546 RESID 96 (Q): -3.244 -0.050 -0.735 0.205 -0.473 -0.186 RESID 97 (L): 2.713 -0.456 -1.182 1.259 -0.117 -0.069 RESID 98 (L): -3.071 -0.150 -0.073 -0.802 0.106 -0.531 RESID 99 (D): -0.957 -0.281 0.162 0.304 -0.419 -0.296 RESID 100 (E): -2.887 -0.345 0.426 -1.185 -0.703 0.485 RESID 101 (A): -1.068 -0.146 0.413 0.205 -1.063 -0.022 RESID 102 (I): 0.466 -0.205 0.585 1.427 0.756 -0.119 RESID 103 (Y): -0.050 0.135 1.985 -1.566 -0.885 0.360 RESID 104 (H): -0.718 0.341 -1.130 0.555 -0.995 0.083 RESID 105 (S): -0.665 ----- 0.046 0.834 0.283 -0.291 RESID 106 (E): -0.053 -0.168 -0.464 -0.070 -0.028 -0.308 RESID 107 (H): -2.205 0.304 -1.023 -1.295 -1.137 0.155 RESID 108 (L): 3.248 0.068 0.248 0.707 -0.475 -0.031 RESID 109 (H): -0.871 -0.090 -1.062 -0.138 -0.711 0.222 RESID 110 (L): -4.235 0.166 -0.198 -0.548 0.047 -0.458 RESID 111 (G): 3.534 ----- 0.754 0.107 ----- 0.347 RESID 112 (L): 0.231 -0.267 1.673 1.186 -0.396 0.426 RESID 113 (S): -4.800 -0.239 1.022 1.101 -1.540 -0.252 RESID 114 (D): -0.308 -0.353 0.371 0.943 0.849 -0.300 RESID 115 (R): -3.173 0.118 0.227 -0.073 -0.475 -0.239 RESID 116 (H): 0.097 ----- ----- 0.007 -0.179 0.657 RESID 117 (P): ----- 0.111 -0.118 -0.425 -0.210 ----- RESID 118 (S): 0.748 -0.025 0.296 0.555 -0.416 0.657 RESID 119 (A): 2.167 0.077 -1.748 0.004 0.567 0.074 DATA CS_STAT_INFO N RMS: 2.972 ppm Count: 107 Average Difference: 0.782 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 108 Average Difference: -0.012 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 108 Average Difference: -0.057 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 114 Average Difference: 0.161 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 101 Average Difference: -0.065 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 107 Average Difference: 0.070 +/- 0.397 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 175.089 0.087 RESID 3 (H): CA 55.900 55.900 56.289 -0.389 RESID 3 (H): CB 30.029 30.029 30.639 -0.610 RESID 4 (G): N 110.613 110.613 110.364 0.249 RESID 4 (G): C 174.068 174.068 173.947 0.121 RESID 4 (G): CA 45.141 45.141 44.925 0.215 RESID 4 (G): H 8.500 8.500 8.358 0.142 RESID 5 (V): N 119.318 119.318 119.849 -0.531 RESID 5 (V): HA 4.128 4.128 3.828 0.300 RESID 5 (V): C 176.361 176.361 175.000 1.361 RESID 5 (V): CA 61.987 61.987 63.953 -1.966 RESID 5 (V): CB 32.635 32.635 32.117 0.518 RESID 5 (V): H 8.094 8.094 8.106 -0.012 RESID 6 (E): N 124.369 124.369 119.253 5.116 RESID 6 (E): HA 4.288 4.288 4.369 -0.081 RESID 6 (E): C 177.012 177.012 176.451 0.561 RESID 6 (E): CA 56.699 56.699 56.615 0.084 RESID 6 (E): CB 30.029 30.029 30.177 -0.148 RESID 6 (E): H 8.545 8.545 7.929 0.616 RESID 7 (G): N 109.747 109.747 110.158 -0.411 RESID 7 (G): C 174.117 174.117 175.449 -1.332 RESID 7 (G): CA 45.568 45.568 45.020 0.548 RESID 7 (G): H 8.352 8.352 8.546 -0.194 RESID 8 (R): N 120.059 120.059 120.068 -0.009 RESID 8 (R): HA 4.342 4.342 4.058 0.284 RESID 8 (R): C 176.016 176.016 175.959 0.057 RESID 8 (R): CA 55.833 55.833 57.776 -1.942 RESID 8 (R): CB 30.444 30.444 30.582 -0.138 RESID 8 (R): H 8.084 8.084 8.462 -0.378 RESID 9 (N): N 119.379 119.379 115.535 3.844 RESID 9 (N): HA 4.332 4.332 4.794 -0.462 RESID 9 (N): C 174.667 174.667 174.216 0.451 RESID 9 (N): CA 53.441 53.441 52.078 1.363 RESID 9 (N): CB 38.480 38.480 37.647 0.833 RESID 9 (N): H 8.411 8.411 8.003 0.408 RESID 10 (R): N 121.700 121.700 117.748 3.952 RESID 10 (R): HA 4.649 4.649 4.092 0.557 RESID 10 (R): CA 53.147 53.147 56.542 -3.395 RESID 10 (R): CB 30.197 30.197 28.652 1.545 RESID 10 (R): H 8.138 8.138 7.374 0.764 RESID 11 (P): HA 4.443 4.443 4.466 -0.023 RESID 11 (P): C 176.815 176.815 176.483 0.332 RESID 11 (P): CA 63.177 63.177 63.408 -0.231 RESID 11 (P): CB 31.820 31.820 32.333 -0.513 RESID 12 (S): N 116.291 116.291 116.566 -0.275 RESID 12 (S): HA 4.418 4.418 4.407 0.011 RESID 12 (S): C 173.702 173.702 173.922 -0.220 RESID 12 (S): CA 58.031 58.031 58.167 -0.136 RESID 12 (S): CB 64.032 64.032 64.049 -0.017 RESID 12 (S): H 8.325 8.325 8.230 0.095 RESID 13 (A): N 126.862 126.862 123.984 2.878 RESID 13 (A): HA 4.388 4.388 4.539 -0.151 RESID 13 (A): CA 50.458 50.458 51.053 -0.595 RESID 13 (A): CB 18.257 18.257 19.544 -1.287 RESID 13 (A): H 8.166 8.166 7.719 0.447 RESID 14 (P): C 176.368 176.368 176.475 -0.107 RESID 14 (P): CA 62.937 62.937 63.003 -0.066 RESID 14 (P): CB 32.022 32.022 30.506 1.516 RESID 15 (L): N 120.969 120.969 125.183 -4.214 RESID 15 (L): HA 4.258 4.258 4.232 0.026 RESID 15 (L): C 176.124 176.124 178.055 -1.931 RESID 15 (L): CA 54.527 54.527 55.208 -0.681 RESID 15 (L): CB 43.418 43.418 42.060 1.358 RESID 15 (L): H 7.875 7.875 7.720 0.155 RESID 16 (D): N 121.780 121.780 118.640 3.140 RESID 16 (D): HA 4.593 4.593 4.629 -0.036 RESID 16 (D): C 176.208 176.208 178.299 -2.091 RESID 16 (D): CA 52.468 52.468 56.179 -3.711 RESID 16 (D): CB 41.629 41.629 40.683 0.946 RESID 16 (D): H 7.850 7.850 8.530 -0.680 RESID 17 (S): N 114.435 114.435 116.231 -1.796 RESID 17 (S): HA 4.120 4.120 4.052 0.068 RESID 17 (S): C 177.207 177.207 176.111 1.096 RESID 17 (S): CA 62.322 62.322 61.303 1.019 RESID 17 (S): H 8.658 8.658 8.099 0.559 RESID 18 (Q): N 122.403 122.403 121.388 1.015 RESID 18 (Q): HA 4.197 4.197 3.917 0.280 RESID 18 (Q): C 178.715 178.715 177.837 0.878 RESID 18 (Q): CA 58.113 58.113 59.227 -1.114 RESID 18 (Q): CB 28.040 28.040 27.668 0.373 RESID 18 (Q): H 8.140 8.140 8.418 -0.278 RESID 19 (A): N 124.743 124.743 121.601 3.142 RESID 19 (A): HA 4.176 4.176 3.928 0.248 RESID 19 (A): C 180.616 180.616 179.496 1.120 RESID 19 (A): CA 54.605 54.605 54.938 -0.333 RESID 19 (A): CB 19.028 19.028 17.875 1.153 RESID 19 (A): H 8.455 8.455 7.977 0.478 RESID 20 (A): N 119.089 119.089 120.558 -1.469 RESID 20 (A): HA 4.179 4.179 3.993 0.186 RESID 20 (A): C 179.239 179.239 179.464 -0.225 RESID 20 (A): CA 55.271 55.271 54.746 0.525 RESID 20 (A): CB 18.192 18.192 18.358 -0.166 RESID 20 (A): H 8.993 8.993 7.745 1.248 RESID 21 (A): N 119.226 119.226 121.265 -2.039 RESID 21 (A): HA 4.060 4.060 3.891 0.169 RESID 21 (A): C 180.230 180.230 179.632 0.598 RESID 21 (A): CA 55.143 55.143 55.177 -0.034 RESID 21 (A): CB 18.028 18.028 18.061 -0.033 RESID 21 (A): H 7.724 7.724 8.653 -0.929 RESID 22 (Q): N 119.310 119.310 118.699 0.611 RESID 22 (Q): HA 4.129 4.129 4.015 0.114 RESID 22 (Q): C 179.319 179.319 178.659 0.660 RESID 22 (Q): CA 58.762 58.762 58.678 0.084 RESID 22 (Q): CB 28.029 28.029 28.421 -0.392 RESID 22 (Q): H 7.638 7.638 8.537 -0.899 RESID 23 (V): N 121.565 121.565 119.719 1.846 RESID 23 (V): HA 3.966 3.966 3.626 0.340 RESID 23 (V): C 178.026 178.026 177.923 0.103 RESID 23 (V): CA 66.142 66.142 66.218 -0.076 RESID 23 (V): CB 30.966 30.966 31.631 -0.665 RESID 23 (V): H 8.442 8.442 7.789 0.653 RESID 24 (A): N 121.400 121.400 122.015 -0.615 RESID 24 (A): HA 4.096 4.096 3.914 0.182 RESID 24 (A): C 178.758 178.758 179.552 -0.794 RESID 24 (A): CA 55.915 55.915 55.435 0.480 RESID 24 (A): CB 16.650 16.650 18.078 -1.428 RESID 24 (A): H 8.495 8.495 8.694 -0.199 RESID 25 (S): N 112.138 112.138 113.993 -1.855 RESID 25 (S): HA 4.093 4.093 4.141 -0.048 RESID 25 (S): C 177.271 177.271 176.649 0.622 RESID 25 (S): CA 62.166 62.166 61.580 0.586 RESID 25 (S): CB 63.032 63.032 62.937 0.095 RESID 25 (S): H 7.936 7.936 8.653 -0.717 RESID 26 (T): N 119.701 119.701 119.525 0.176 RESID 26 (T): HA 4.380 4.380 3.954 0.426 RESID 26 (T): C 175.456 175.456 176.723 -1.267 RESID 26 (T): CA 67.129 67.129 66.751 0.377 RESID 26 (T): CB 68.800 68.800 68.815 -0.015 RESID 26 (T): H 7.775 7.775 7.643 0.132 RESID 27 (L): N 119.270 119.270 120.248 -0.978 RESID 27 (L): HA 3.563 3.563 4.124 -0.561 RESID 27 (L): C 178.390 178.390 178.852 -0.462 RESID 27 (L): CA 57.669 57.669 57.400 0.269 RESID 27 (L): CB 42.030 42.030 41.135 0.895 RESID 27 (L): H 8.006 8.006 7.981 0.025 RESID 28 (Q): N 115.843 115.843 119.633 -3.790 RESID 28 (Q): HA 3.804 3.804 4.064 -0.260 RESID 28 (Q): C 178.657 178.657 178.559 0.098 RESID 28 (Q): CA 58.712 58.712 58.815 -0.103 RESID 28 (Q): CB 28.029 28.029 28.889 -0.860 RESID 28 (Q): H 8.485 8.485 8.197 0.288 RESID 29 (A): N 118.779 118.779 123.457 -4.678 RESID 29 (A): HA 4.008 4.008 4.023 -0.015 RESID 29 (A): C 178.259 178.259 179.554 -1.295 RESID 29 (A): CA 53.962 53.962 54.844 -0.882 RESID 29 (A): CB 18.738 18.738 18.437 0.301 RESID 29 (A): H 7.432 7.432 8.160 -0.728 RESID 30 (L): N 113.442 113.442 118.386 -4.944 RESID 30 (L): HA 3.996 3.996 3.957 0.040 RESID 30 (L): C 175.924 175.924 176.734 -0.810 RESID 30 (L): CA 55.564 55.564 56.659 -1.095 RESID 30 (L): CB 42.266 42.266 41.585 0.681 RESID 30 (L): H 7.311 7.311 7.796 -0.485 RESID 31 (A): N 119.563 119.563 118.744 0.819 RESID 31 (A): HA 4.172 4.172 4.179 -0.007 RESID 31 (A): C 176.316 176.316 176.865 -0.549 RESID 31 (A): CA 51.656 51.656 53.594 -1.938 RESID 31 (A): CB 18.077 18.077 19.090 -1.013 RESID 31 (A): H 7.223 7.223 7.349 -0.126 RESID 32 (T): N 114.613 114.613 111.651 2.962 RESID 32 (T): HA 4.950 4.950 4.139 0.811 RESID 32 (T): CA 58.129 58.129 62.910 -4.781 RESID 32 (T): CB 69.098 69.098 68.009 1.089 RESID 32 (T): H 8.399 8.399 8.429 -0.030 RESID 33 (P): HA 4.438 4.438 4.202 0.236 RESID 33 (P): C 178.207 178.207 179.018 -0.811 RESID 33 (P): CA 66.905 66.905 65.936 0.969 RESID 33 (P): CB 31.264 31.264 31.706 -0.442 RESID 34 (S): N 110.767 110.767 114.410 -3.643 RESID 34 (S): HA 4.026 4.026 4.142 -0.116 RESID 34 (S): C 176.742 176.742 176.702 0.040 RESID 34 (S): CA 61.782 61.782 61.648 0.134 RESID 34 (S): CB 62.432 62.432 62.765 -0.333 RESID 34 (S): H 8.407 8.407 8.373 0.034 RESID 35 (R): N 120.135 120.135 122.741 -2.606 RESID 35 (R): HA 4.054 4.054 4.073 -0.019 RESID 35 (R): C 178.283 178.283 178.295 -0.012 RESID 35 (R): CA 60.532 60.532 59.232 1.300 RESID 35 (R): CB 28.953 28.953 29.984 -1.031 RESID 35 (R): H 7.341 7.341 8.083 -0.742 RESID 36 (L): N 118.454 118.454 121.032 -2.578 RESID 36 (L): HA 4.054 4.054 3.966 0.088 RESID 36 (L): C 180.643 180.643 178.756 1.887 RESID 36 (L): CA 57.809 57.809 58.194 -0.385 RESID 36 (L): CB 41.778 41.778 42.019 -0.241 RESID 36 (L): H 8.226 8.226 8.616 -0.390 RESID 37 (M): N 121.073 121.073 118.919 2.154 RESID 37 (M): HA 3.928 3.928 4.065 -0.137 RESID 37 (M): C 177.671 177.671 178.291 -0.620 RESID 37 (M): CA 60.613 60.613 58.419 2.194 RESID 37 (M): CB 33.128 33.128 32.223 0.905 RESID 37 (M): H 8.447 8.447 8.015 0.432 RESID 38 (I): N 118.239 118.239 119.280 -1.041 RESID 38 (I): HA 3.440 3.440 3.775 -0.335 RESID 38 (I): C 177.092 177.092 178.295 -1.203 RESID 38 (I): CA 65.675 65.675 64.131 1.544 RESID 38 (I): CB 38.255 38.255 36.560 1.694 RESID 38 (I): H 7.763 7.763 7.961 -0.198 RESID 39 (L): N 116.073 116.073 121.987 -5.914 RESID 39 (L): HA 3.826 3.826 4.022 -0.196 RESID 39 (L): C 178.941 178.941 179.227 -0.286 RESID 39 (L): CA 58.031 58.031 58.602 -0.571 RESID 39 (L): CB 41.780 41.780 40.717 1.063 RESID 39 (L): H 8.538 8.538 8.621 -0.083 RESID 40 (T): N 106.678 106.678 115.736 -9.058 RESID 40 (T): HA 3.932 3.932 3.955 -0.023 RESID 40 (T): C 177.747 177.747 176.664 1.083 RESID 40 (T): CA 65.536 65.536 67.182 -1.646 RESID 40 (T): CB 68.360 68.360 68.168 0.192 RESID 40 (T): H 8.086 8.086 8.832 -0.746 RESID 41 (Q): N 122.344 122.344 121.428 0.916 RESID 41 (Q): HA 4.006 4.006 4.089 -0.083 RESID 41 (Q): C 178.348 178.348 178.325 0.023 RESID 41 (Q): CA 57.925 57.925 58.803 -0.878 RESID 41 (Q): CB 27.520 27.520 28.237 -0.717 RESID 41 (Q): H 7.593 7.593 7.693 -0.100 RESID 42 (L): N 116.302 116.302 118.139 -1.837 RESID 42 (L): C 178.418 178.418 178.897 -0.479 RESID 42 (L): CA 55.531 55.531 57.115 -1.584 RESID 42 (L): CB 41.349 41.349 41.880 -0.531 RESID 42 (L): H 7.570 7.570 7.651 -0.081 RESID 43 (R): N 119.954 119.954 118.408 1.546 RESID 43 (R): HA 3.915 3.915 4.073 -0.158 RESID 43 (R): C 177.205 177.205 178.179 -0.974 RESID 43 (R): CA 58.704 58.704 58.551 0.153 RESID 43 (R): CB 29.443 29.443 30.243 -0.800 RESID 43 (R): H 7.612 7.612 8.136 -0.524 RESID 44 (N): N 114.682 114.682 117.262 -2.580 RESID 44 (N): HA 4.760 4.760 4.580 0.180 RESID 44 (N): C 174.507 174.507 175.403 -0.896 RESID 44 (N): CA 53.953 53.953 54.857 -0.904 RESID 44 (N): CB 39.030 39.030 39.796 -0.766 RESID 44 (N): H 7.567 7.567 7.859 -0.292 RESID 45 (G): N 109.113 109.113 106.681 2.432 RESID 45 (G): CA 44.268 44.268 44.515 -0.247 RESID 45 (G): H 7.361 7.361 7.494 -0.133 RESID 46 (P): C 178.412 178.412 176.945 1.467 RESID 46 (P): CA 62.580 62.580 63.292 -0.712 RESID 46 (P): CB 33.129 33.129 32.542 0.587 RESID 47 (L): N 120.363 120.363 114.229 6.134 RESID 47 (L): HA 5.031 5.031 4.123 0.908 RESID 47 (L): CA 52.550 52.550 54.572 -2.022 RESID 47 (L): CB 48.210 48.210 40.678 7.532 RESID 47 (L): H 8.252 8.252 8.035 0.217 RESID 48 (P): C 177.313 177.313 177.859 -0.546 RESID 48 (P): CA 61.835 61.835 62.215 -0.380 RESID 48 (P): CB 32.383 32.383 32.610 -0.227 RESID 49 (V): N 119.384 119.384 120.084 -0.700 RESID 49 (V): HA 3.607 3.607 3.713 -0.106 RESID 49 (V): C 176.710 176.710 178.115 -1.405 RESID 49 (V): CA 66.188 66.188 67.490 -1.302 RESID 49 (V): CB 31.581 31.581 31.310 0.271 RESID 49 (V): H 9.074 9.074 8.718 0.356 RESID 50 (T): N 111.293 111.293 114.169 -2.876 RESID 50 (T): HA 4.181 4.181 4.334 -0.153 RESID 50 (T): C 176.717 176.717 176.087 0.630 RESID 50 (T): CA 65.063 65.063 65.876 -0.813 RESID 50 (T): CB 68.032 68.032 68.492 -0.460 RESID 50 (T): H 7.848 7.848 8.232 -0.384 RESID 51 (D): N 120.138 120.138 120.425 -0.287 RESID 51 (D): HA 4.205 4.205 4.483 -0.278 RESID 51 (D): C 174.723 174.723 178.688 -3.965 RESID 51 (D): CA 56.781 56.781 57.269 -0.488 RESID 51 (D): CB 41.111 41.111 40.281 0.830 RESID 51 (D): H 7.108 7.108 8.368 -1.260 RESID 52 (L): N 121.089 121.089 120.254 0.835 RESID 52 (L): HA 3.985 3.985 3.986 -0.001 RESID 52 (L): C 177.089 177.089 178.662 -1.573 RESID 52 (L): CA 58.161 58.161 57.956 0.204 RESID 52 (L): CB 41.780 41.780 41.662 0.118 RESID 52 (L): H 7.943 7.943 7.967 -0.024 RESID 53 (A): N 119.237 119.237 122.199 -2.962 RESID 53 (A): HA 3.872 3.872 4.006 -0.134 RESID 53 (A): C 179.466 179.466 179.747 -0.281 RESID 53 (A): CA 55.663 55.663 55.039 0.624 RESID 53 (A): CB 17.619 17.619 18.253 -0.634 RESID 53 (A): H 8.480 8.480 7.840 0.640 RESID 54 (E): N 115.655 115.655 118.431 -2.776 RESID 54 (E): HA 4.054 4.054 4.003 0.051 RESID 54 (E): C 179.073 179.073 178.942 0.131 RESID 54 (E): CA 58.827 58.827 58.776 0.051 RESID 54 (E): CB 29.400 29.400 29.348 0.052 RESID 54 (E): H 7.705 7.705 7.790 -0.085 RESID 55 (A): N 120.276 120.276 120.787 -0.511 RESID 55 (A): HA 4.137 4.137 4.139 -0.002 RESID 55 (A): C 179.771 179.771 179.080 0.691 RESID 55 (A): CA 54.661 54.661 54.321 0.340 RESID 55 (A): CB 18.235 18.235 19.416 -1.181 RESID 55 (A): H 7.928 7.928 7.766 0.162 RESID 56 (I): N 107.195 107.195 116.906 -9.711 RESID 56 (I): C 176.053 176.053 176.519 -0.466 RESID 56 (I): CA 60.551 60.551 62.457 -1.906 RESID 56 (I): CB 38.497 38.497 39.378 -0.881 RESID 56 (I): H 7.507 7.507 8.234 -0.727 RESID 57 (G): N 111.108 111.108 106.410 4.698 RESID 57 (G): C 174.421 174.421 174.071 0.350 RESID 57 (G): CA 46.960 46.960 44.892 2.068 RESID 57 (G): H 7.757 7.757 7.776 -0.019 RESID 58 (M): N 118.089 118.089 121.055 -2.966 RESID 58 (M): HA 3.933 3.933 3.835 0.098 RESID 58 (M): C 174.157 174.157 177.200 -3.043 RESID 58 (M): CA 54.091 54.091 57.694 -3.603 RESID 58 (M): CB 38.062 38.062 31.644 6.418 RESID 58 (M): H 7.659 7.659 8.093 -0.434 RESID 59 (E): N 121.656 121.656 114.280 7.376 RESID 59 (E): HA 4.340 4.340 3.947 0.393 RESID 59 (E): C 178.355 178.355 177.262 1.093 RESID 59 (E): CA 56.643 56.643 58.108 -1.465 RESID 59 (E): CB 30.029 30.029 28.424 1.605 RESID 59 (E): H 8.523 8.523 8.646 -0.123 RESID 60 (Q): N 123.686 123.686 117.572 6.114 RESID 60 (Q): HA 4.214 4.214 4.017 0.197 RESID 60 (Q): C 177.961 177.961 178.401 -0.440 RESID 60 (Q): CA 60.616 60.616 58.530 2.086 RESID 60 (Q): CB 29.015 29.015 28.104 0.911 RESID 60 (Q): H 9.009 9.009 8.729 0.280 RESID 61 (S): N 115.101 115.101 113.877 1.224 RESID 61 (S): C 176.801 176.801 175.799 1.002 RESID 61 (S): CA 61.213 61.213 60.533 0.680 RESID 61 (S): H 8.964 8.964 8.367 0.597 RESID 62 (A): N 126.069 126.069 124.070 1.999 RESID 62 (A): HA 4.351 4.351 4.209 0.142 RESID 62 (A): C 180.635 180.635 179.349 1.286 RESID 62 (A): CA 54.258 54.258 54.934 -0.676 RESID 62 (A): CB 18.623 18.623 18.253 0.370 RESID 62 (A): H 7.103 7.103 7.884 -0.781 RESID 63 (V): N 119.252 119.252 115.865 3.387 RESID 63 (V): C 177.842 177.842 177.678 0.164 RESID 63 (V): CA 66.798 66.798 65.448 1.350 RESID 63 (V): CB 31.264 31.264 31.342 -0.078 RESID 63 (V): H 7.971 7.971 7.824 0.147 RESID 64 (S): N 115.494 115.494 116.617 -1.123 RESID 64 (S): HA 4.034 4.034 3.941 0.093 RESID 64 (S): C 176.835 176.835 176.636 0.199 RESID 64 (S): CA 62.400 62.400 61.801 0.599 RESID 64 (S): CB 62.752 62.752 62.947 -0.195 RESID 64 (S): H 8.743 8.743 8.004 0.739 RESID 65 (H): N 120.010 120.010 121.396 -1.386 RESID 65 (H): HA 4.360 4.360 4.306 0.054 RESID 65 (H): C 177.731 177.731 177.562 0.169 RESID 65 (H): CA 59.998 59.998 59.690 0.309 RESID 65 (H): CB 29.934 29.934 29.894 0.040 RESID 65 (H): H 7.804 7.804 7.958 -0.154 RESID 66 (Q): N 115.590 115.590 118.695 -3.105 RESID 66 (Q): HA 4.035 4.035 3.849 0.186 RESID 66 (Q): C 179.055 179.055 178.473 0.582 RESID 66 (Q): CA 57.530 57.530 58.912 -1.382 RESID 66 (Q): H 7.751 7.751 8.070 -0.319 RESID 67 (L): N 118.746 118.746 121.031 -2.285 RESID 67 (L): HA 3.947 3.947 3.919 0.028 RESID 67 (L): C 178.334 178.334 178.148 0.186 RESID 67 (L): CA 57.846 57.846 58.178 -0.332 RESID 67 (L): CB 41.103 41.103 41.821 -0.718 RESID 67 (L): H 8.648 8.648 8.694 -0.046 RESID 68 (R): N 119.610 119.610 118.963 0.647 RESID 68 (R): HA 3.943 3.943 3.887 0.056 RESID 68 (R): C 178.807 178.807 178.353 0.454 RESID 68 (R): CA 59.377 59.377 59.453 -0.076 RESID 68 (R): CB 29.475 29.475 29.956 -0.481 RESID 68 (R): H 7.607 7.607 7.860 -0.253 RESID 69 (V): N 119.719 119.719 120.463 -0.744 RESID 69 (V): HA 3.633 3.633 3.591 0.042 RESID 69 (V): C 178.690 178.690 178.326 0.364 RESID 69 (V): CA 66.454 66.454 66.666 -0.212 RESID 69 (V): CB 31.779 31.779 31.368 0.411 RESID 69 (V): H 7.259 7.259 7.574 -0.315 RESID 70 (L): N 117.532 117.532 118.863 -1.331 RESID 70 (L): HA 3.948 3.948 3.987 -0.039 RESID 70 (L): C 179.144 179.144 179.090 0.054 RESID 70 (L): CA 57.750 57.750 57.559 0.190 RESID 70 (L): CB 41.860 41.860 40.627 1.233 RESID 70 (L): H 8.375 8.375 7.938 0.437 RESID 71 (R): N 122.498 122.498 120.333 2.165 RESID 71 (R): HA 3.931 3.931 3.887 0.044 RESID 71 (R): C 180.499 180.499 178.736 1.763 RESID 71 (R): CA 58.777 58.777 59.590 -0.813 RESID 71 (R): CB 30.155 30.155 29.984 0.171 RESID 71 (R): H 8.822 8.822 8.587 0.235 RESID 72 (N): N 121.816 121.816 117.178 4.638 RESID 72 (N): C 177.170 177.170 177.849 -0.679 RESID 72 (N): CA 55.777 55.777 55.574 0.203 RESID 72 (N): CB 37.734 37.734 37.897 -0.163 RESID 72 (N): H 8.144 8.144 8.008 0.136 RESID 73 (L): N 117.044 117.044 117.591 -0.547 RESID 73 (L): HA 4.345 4.345 4.157 0.188 RESID 73 (L): C 176.984 176.984 178.074 -1.090 RESID 73 (L): CA 55.125 55.125 55.797 -0.672 RESID 73 (L): CB 43.269 43.269 42.102 1.167 RESID 73 (L): H 7.804 7.804 7.207 0.597 RESID 74 (G): N 106.621 106.621 105.642 0.979 RESID 74 (G): C 173.266 173.266 173.734 -0.468 RESID 74 (G): CA 46.022 46.022 45.004 1.018 RESID 74 (G): H 7.851 7.851 8.281 -0.430 RESID 75 (L): N 114.582 114.582 119.823 -5.241 RESID 75 (L): C 177.562 177.562 175.672 1.890 RESID 75 (L): CA 56.031 56.031 54.993 1.038 RESID 75 (L): CB 44.444 44.444 43.679 0.765 RESID 75 (L): H 7.808 7.808 7.706 0.102 RESID 76 (V): N 110.980 110.980 111.595 -0.615 RESID 76 (V): HA 4.527 4.527 4.733 -0.206 RESID 76 (V): C 173.922 173.922 174.222 -0.300 RESID 76 (V): CA 57.943 57.943 60.054 -2.111 RESID 76 (V): CB 36.029 36.029 35.478 0.551 RESID 76 (V): H 7.079 7.079 7.266 -0.187 RESID 77 (V): N 118.619 118.619 115.970 2.649 RESID 77 (V): HA 5.302 5.302 4.746 0.556 RESID 77 (V): C 174.041 174.041 174.287 -0.246 RESID 77 (V): CA 59.999 59.999 60.100 -0.101 RESID 77 (V): H 9.024 9.024 9.220 -0.196 RESID 78 (G): N 109.451 109.451 106.750 2.701 RESID 78 (G): C 172.225 172.225 172.678 -0.453 RESID 78 (G): CA 44.462 44.462 44.820 -0.358 RESID 78 (G): H 8.265 8.265 8.348 -0.083 RESID 79 (D): N 122.826 122.826 121.159 1.667 RESID 79 (D): HA 4.746 4.746 4.852 -0.106 RESID 79 (D): C 174.817 174.817 175.058 -0.241 RESID 79 (D): CA 53.111 53.111 53.394 -0.283 RESID 79 (D): CB 43.655 43.655 44.254 -0.599 RESID 79 (D): H 8.479 8.479 8.281 0.198 RESID 80 (R): N 122.613 122.613 124.018 -1.405 RESID 80 (R): HA 4.412 4.412 4.366 0.046 RESID 80 (R): C 175.546 175.546 174.985 0.561 RESID 80 (R): CA 56.318 56.318 56.231 0.087 RESID 80 (R): CB 30.376 30.376 31.323 -0.947 RESID 80 (R): H 8.580 8.580 8.677 -0.097 RESID 81 (A): N 129.263 129.263 129.679 -0.416 RESID 81 (A): HA 4.452 4.452 4.640 -0.188 RESID 81 (A): C 177.126 177.126 176.336 0.790 RESID 81 (A): CA 51.620 51.620 51.585 0.035 RESID 81 (A): CB 19.260 19.260 20.964 -1.704 RESID 81 (A): H 8.396 8.396 8.975 -0.579 RESID 82 (G): N 112.739 112.739 111.563 1.176 RESID 82 (G): C 174.856 174.856 174.761 0.095 RESID 82 (G): CA 46.392 46.392 46.562 -0.170 RESID 82 (G): H 8.641 8.641 8.562 0.079 RESID 83 (R): N 124.780 124.780 122.630 2.150 RESID 83 (R): HA 4.323 4.323 4.626 -0.303 RESID 83 (R): C 176.339 176.339 175.226 1.113 RESID 83 (R): CA 56.690 56.690 55.674 1.016 RESID 83 (R): CB 30.221 30.221 31.201 -0.980 RESID 83 (R): H 8.728 8.728 8.477 0.251 RESID 84 (S): N 114.678 114.678 115.190 -0.512 RESID 84 (S): C 172.869 172.869 172.030 0.839 RESID 84 (S): CA 56.834 56.834 57.776 -0.943 RESID 84 (S): CB 65.191 65.191 66.567 -1.376 RESID 84 (S): H 7.821 7.821 8.416 -0.595 RESID 85 (I): N 122.996 122.996 117.153 5.843 RESID 85 (I): C 175.521 175.521 174.166 1.355 RESID 85 (I): CA 60.235 60.235 58.866 1.369 RESID 85 (I): CB 38.136 38.136 42.075 -3.939 RESID 85 (I): H 8.232 8.232 8.205 0.027 RESID 86 (V): N 121.845 121.845 117.500 4.345 RESID 86 (V): HA 4.310 4.310 4.464 -0.154 RESID 86 (V): C 174.818 174.818 174.324 0.494 RESID 86 (V): CA 59.738 59.738 60.381 -0.643 RESID 86 (V): CB 34.221 34.221 33.785 0.436 RESID 86 (V): H 8.495 8.495 8.335 0.160 RESID 87 (Y): N 125.020 125.020 127.332 -2.312 RESID 87 (Y): HA 4.319 4.319 4.931 -0.612 RESID 87 (Y): C 173.808 173.808 175.548 -1.740 RESID 87 (Y): CA 57.465 57.465 58.378 -0.913 RESID 87 (Y): CB 41.480 41.480 38.429 3.050 RESID 87 (Y): H 8.488 8.488 8.815 -0.327 RESID 88 (S): N 110.681 110.681 116.751 -6.070 RESID 88 (S): HA 5.414 5.414 4.891 0.523 RESID 88 (S): C 174.693 174.693 173.122 1.571 RESID 88 (S): CA 56.113 56.113 57.157 -1.044 RESID 88 (S): CB 66.309 66.309 66.988 -0.679 RESID 88 (S): H 8.718 8.718 9.124 -0.406 RESID 89 (L): N 119.612 119.612 124.531 -4.919 RESID 89 (L): HA 4.927 4.927 4.346 0.581 RESID 89 (L): C 179.031 179.031 177.019 2.012 RESID 89 (L): CA 55.325 55.325 54.150 1.175 RESID 89 (L): CB 41.720 41.720 40.703 1.016 RESID 89 (L): H 9.034 9.034 8.746 0.288 RESID 90 (Y): N 120.540 120.540 124.519 -3.979 RESID 90 (Y): HA 4.622 4.622 4.185 0.437 RESID 90 (Y): CA 61.712 61.712 60.898 0.814 RESID 90 (Y): H 8.075 8.075 8.293 -0.218 RESID 93 (H): C 177.850 177.850 177.433 0.417 RESID 94 (V): N 120.211 120.211 119.136 1.075 RESID 94 (V): HA 3.501 3.501 3.715 -0.214 RESID 94 (V): C 176.785 176.785 177.092 -0.307 RESID 94 (V): CA 66.666 66.666 66.227 0.439 RESID 94 (V): CB 31.637 31.637 31.639 -0.002 RESID 94 (V): H 8.164 8.164 7.857 0.307 RESID 95 (A): N 119.221 119.221 119.347 -0.126 RESID 95 (A): HA 3.790 3.790 3.973 -0.183 RESID 95 (A): C 177.979 177.979 179.545 -1.566 RESID 95 (A): CA 55.479 55.479 55.179 0.300 RESID 95 (A): CB 18.110 18.110 17.911 0.199 RESID 95 (A): H 6.942 6.942 7.572 -0.630 RESID 96 (Q): N 115.416 115.416 119.396 -3.980 RESID 96 (Q): HA 4.035 4.035 4.217 -0.182 RESID 96 (Q): C 177.993 177.993 178.405 -0.412 RESID 96 (Q): CA 58.842 58.842 58.676 0.166 RESID 96 (Q): CB 28.029 28.029 28.524 -0.495 RESID 96 (Q): H 7.795 7.795 7.610 0.185 RESID 97 (L): N 120.758 120.758 120.389 0.369 RESID 97 (L): HA 3.849 3.849 4.041 -0.192 RESID 97 (L): C 177.974 177.974 179.302 -1.328 RESID 97 (L): CA 59.282 59.282 57.901 1.381 RESID 97 (L): CB 41.046 41.046 41.627 -0.581 RESID 97 (L): H 8.197 8.197 7.901 0.296 RESID 98 (L): N 117.567 117.567 119.738 -2.171 RESID 98 (L): HA 3.830 3.830 4.006 -0.176 RESID 98 (L): C 178.219 178.219 179.411 -1.192 RESID 98 (L): CA 57.730 57.730 58.039 -0.309 RESID 98 (L): CB 41.862 41.862 40.327 1.536 RESID 98 (L): H 7.660 7.660 8.046 -0.386 RESID 99 (D): N 118.607 118.607 120.405 -1.798 RESID 99 (D): HA 4.109 4.109 4.369 -0.260 RESID 99 (D): C 179.382 179.382 179.181 0.201 RESID 99 (D): CA 58.035 58.035 57.821 0.214 RESID 99 (D): CB 39.839 39.839 40.226 -0.387 RESID 99 (D): H 8.295 8.295 8.413 -0.118 RESID 100 (E): N 117.542 117.542 120.263 -2.721 RESID 100 (E): HA 3.849 3.849 4.150 -0.301 RESID 100 (E): C 179.389 179.389 178.958 0.431 RESID 100 (E): CA 58.023 58.023 59.246 -1.223 RESID 100 (E): CB 29.029 29.029 29.747 -0.719 RESID 100 (E): H 8.334 8.334 8.041 0.293 RESID 101 (A): N 122.890 122.890 123.822 -0.932 RESID 101 (A): HA 3.998 3.998 4.095 -0.097 RESID 101 (A): C 180.184 180.184 179.827 0.357 RESID 101 (A): CA 55.520 55.520 55.478 0.042 RESID 101 (A): CB 17.619 17.619 18.477 -0.858 RESID 101 (A): H 8.550 8.550 8.380 0.170 RESID 102 (I): N 119.952 119.952 118.617 1.335 RESID 102 (I): HA 3.589 3.589 3.770 -0.181 RESID 102 (I): C 178.114 178.114 177.758 0.356 RESID 102 (I): CA 65.376 65.376 64.864 0.512 RESID 102 (I): CB 38.029 38.029 37.026 1.003 RESID 102 (I): H 8.493 8.493 8.618 -0.125 RESID 103 (Y): N 120.625 120.625 121.472 -0.847 RESID 103 (Y): HA 4.171 4.171 4.192 -0.021 RESID 103 (Y): C 179.772 179.772 178.075 1.697 RESID 103 (Y): CA 60.724 60.724 61.686 -0.962 RESID 103 (Y): CB 37.500 37.500 38.363 -0.863 RESID 103 (Y): H 8.520 8.520 8.167 0.353 RESID 104 (H): N 117.456 117.456 118.117 -0.661 RESID 104 (H): HA 4.425 4.425 4.160 0.265 RESID 104 (H): C 176.377 176.377 177.049 -0.672 RESID 104 (H): CA 60.043 60.043 59.468 0.575 RESID 104 (H): CB 29.029 29.029 30.089 -1.060 RESID 104 (H): H 8.622 8.622 8.958 -0.336 RESID 105 (S): N 113.596 113.596 115.147 -1.551 RESID 105 (S): C 176.712 176.712 176.561 0.151 RESID 105 (S): CA 61.852 61.852 61.166 0.687 RESID 105 (S): CB 63.550 63.550 63.714 -0.164 RESID 105 (S): H 7.900 7.900 8.013 -0.113 RESID 106 (E): N 119.022 119.022 122.276 -3.254 RESID 106 (E): HA 4.013 4.013 4.054 -0.041 RESID 106 (E): C 177.902 177.902 177.923 -0.021 RESID 106 (E): CA 58.031 58.031 58.803 -0.772 RESID 106 (E): CB 29.279 29.279 29.595 -0.316 RESID 106 (E): H 8.181 8.181 8.270 -0.089 RESID 107 (H): N 116.482 116.482 114.428 2.054 RESID 107 (H): HA 4.407 4.407 4.356 0.051 RESID 107 (H): C 175.575 175.575 174.754 0.821 RESID 107 (H): CA 57.343 57.343 57.065 0.278 RESID 107 (H): CB 28.580 28.580 30.442 -1.862 RESID 107 (H): H 7.770 7.770 7.774 -0.004 RESID 108 (L): N 120.346 120.346 121.641 -1.295 RESID 108 (L): HA 4.054 4.054 4.440 -0.386 RESID 108 (L): C 177.404 177.404 174.591 2.813 RESID 108 (L): CA 55.991 55.991 54.815 1.176 RESID 108 (L): CB 42.030 42.030 42.192 -0.162 RESID 108 (L): H 7.682 7.682 7.607 0.075 RESID 109 (H): N 117.222 117.222 119.032 -1.810 RESID 109 (H): HA 4.054 4.054 4.648 -0.594 RESID 109 (H): C 174.606 174.606 174.901 -0.295 RESID 109 (H): CA 56.029 56.029 55.773 0.256 RESID 109 (H): CB 28.517 28.517 30.016 -1.499 RESID 109 (H): H 8.030 8.030 7.980 0.050 RESID 110 (L): N 121.114 121.114 122.192 -1.078 RESID 110 (L): HA 4.298 4.298 4.315 -0.017 RESID 110 (L): C 178.028 178.028 178.990 -0.962 RESID 110 (L): CA 55.574 55.574 56.687 -1.113 RESID 110 (L): CB 42.076 42.076 41.156 0.920 RESID 110 (L): H 7.973 7.973 7.771 0.202 RESID 111 (G): N 108.631 108.631 106.147 2.484 RESID 111 (G): C 174.606 174.606 174.790 -0.184 RESID 111 (G): CA 45.580 45.580 45.152 0.428 RESID 111 (G): H 8.255 8.255 8.060 0.195 RESID 112 (L): N 121.022 121.022 121.117 -0.095 RESID 112 (L): HA 4.359 4.359 4.039 0.320 RESID 112 (L): C 177.701 177.701 175.206 2.495 RESID 112 (L): CA 55.476 55.476 54.739 0.737 RESID 112 (L): CB 41.899 41.899 41.874 0.025 RESID 112 (L): H 7.981 7.981 8.001 -0.020 RESID 113 (S): N 115.471 115.471 117.833 -2.362 RESID 113 (S): HA 4.432 4.432 4.548 -0.116 RESID 113 (S): C 174.381 174.381 174.116 0.265 RESID 113 (S): CA 58.527 58.527 57.573 0.954 RESID 113 (S): CB 63.593 63.593 63.865 -0.272 RESID 113 (S): H 8.215 8.215 7.932 0.283 RESID 114 (D): N 121.696 121.696 128.380 -6.684 RESID 114 (D): HA 4.427 4.427 4.769 -0.342 RESID 114 (D): C 175.958 175.958 175.962 -0.004 RESID 114 (D): CA 54.213 54.213 53.563 0.650 RESID 114 (D): CB 41.030 41.030 41.657 -0.627 RESID 114 (D): H 8.203 8.203 8.636 -0.433 RESID 115 (R): N 120.088 120.088 123.658 -3.570 RESID 115 (R): HA 4.272 4.272 4.313 -0.041 RESID 115 (R): C 175.792 175.792 175.065 0.727 RESID 115 (R): CA 55.735 55.735 55.632 0.103 RESID 115 (R): CB 30.586 30.586 28.782 1.804 RESID 115 (R): H 8.016 8.016 8.564 -0.548 RESID 116 (H): N 120.597 120.597 122.078 -1.481 RESID 116 (H): CA 53.697 53.697 54.273 -0.576 RESID 116 (H): CB 29.299 29.299 30.103 -0.804 RESID 116 (H): H 8.385 8.385 8.255 0.130 RESID 117 (P): HA 4.482 4.482 4.663 -0.181 RESID 117 (P): C 177.090 177.090 176.183 0.907 RESID 117 (P): CA 63.177 63.177 63.121 0.056 RESID 117 (P): CB 31.820 31.820 32.614 -0.794 RESID 118 (S): N 116.220 116.220 115.783 0.437 RESID 118 (S): HA 4.465 4.465 4.515 -0.050 RESID 118 (S): C 174.287 174.287 173.386 0.901 RESID 118 (S): CA 58.110 58.110 57.720 0.390 RESID 118 (S): CB 63.750 63.750 64.919 -1.169 RESID 118 (S): H 8.487 8.487 7.884 0.603 RESID 119 (A): N 126.082 126.082 122.537 3.545 RESID 119 (A): HA 4.439 4.439 4.184 0.255 RESID 119 (A): C 176.879 176.879 176.945 -0.066 RESID 119 (A): CA 52.449 52.449 52.256 0.193 RESID 119 (A): CB 19.483 19.483 17.576 1.907 RESID 119 (A): H 8.295 8.295 8.700 -0.405 N HA C CA CB H RESID 4 (G): 0.249 ----- 0.121 0.215 ----- 0.142 RESID 5 (V): -0.531 0.300 1.361 -1.966 0.518 -0.012 RESID 6 (E): 5.116 -0.081 0.561 0.084 -0.148 0.616 RESID 7 (G): -0.411 ----- -1.332 0.548 ----- -0.194 RESID 8 (R): -0.009 0.284 0.057 -1.942 -0.138 -0.378 RESID 9 (N): 3.844 -0.462 0.451 1.363 0.833 0.408 RESID 10 (R): 3.952 0.557 ----- -3.395 1.545 0.764 RESID 11 (P): ----- -0.023 0.332 -0.231 -0.513 ----- RESID 12 (S): -0.275 0.011 -0.220 -0.136 -0.017 0.095 RESID 13 (A): 2.878 -0.151 ----- -0.595 -1.287 0.447 RESID 14 (P): ----- ----- -0.107 -0.066 1.516 ----- RESID 15 (L): -4.214 0.026 -1.931 -0.681 1.358 0.155 RESID 16 (D): 3.140 -0.036 -2.091 -3.711 0.946 -0.680 RESID 17 (S): -1.796 0.068 1.096 1.019 ----- 0.559 RESID 18 (Q): 1.015 0.280 0.878 -1.114 0.373 -0.278 RESID 19 (A): 3.142 0.248 1.120 -0.333 1.153 0.478 RESID 20 (A): -1.469 0.186 -0.225 0.525 -0.166 1.248 RESID 21 (A): -2.039 0.169 0.598 -0.034 -0.033 -0.929 RESID 22 (Q): 0.611 0.114 0.660 0.084 -0.392 -0.899 RESID 23 (V): 1.846 0.340 0.103 -0.076 -0.665 0.653 RESID 24 (A): -0.615 0.182 -0.794 0.480 -1.428 -0.199 RESID 25 (S): -1.855 -0.048 0.622 0.586 0.095 -0.717 RESID 26 (T): 0.176 0.426 -1.267 0.377 -0.015 0.132 RESID 27 (L): -0.978 -0.561 -0.462 0.269 0.895 0.025 RESID 28 (Q): -3.790 -0.260 0.098 -0.103 -0.860 0.288 RESID 29 (A): -4.678 -0.015 -1.295 -0.882 0.301 -0.728 RESID 30 (L): -4.944 0.040 -0.810 -1.095 0.681 -0.485 RESID 31 (A): 0.819 -0.007 -0.549 -1.938 -1.013 -0.126 RESID 32 (T): 2.962 0.811 ----- -4.781 1.089 -0.030 RESID 33 (P): ----- 0.236 -0.811 0.969 -0.442 ----- RESID 34 (S): -3.643 -0.116 0.040 0.134 -0.333 0.034 RESID 35 (R): -2.606 -0.019 -0.012 1.300 -1.031 -0.742 RESID 36 (L): -2.578 0.088 1.887 -0.385 -0.241 -0.390 RESID 37 (M): 2.154 -0.137 -0.620 2.194 0.905 0.432 RESID 38 (I): -1.041 -0.335 -1.203 1.544 1.694 -0.198 RESID 39 (L): -5.914 -0.196 -0.286 -0.571 1.063 -0.083 RESID 40 (T): -9.058 -0.023 1.083 -1.646 0.192 -0.746 RESID 41 (Q): 0.916 -0.083 0.023 -0.878 -0.717 -0.100 RESID 42 (L): -1.837 ----- -0.479 -1.584 -0.531 -0.081 RESID 43 (R): 1.546 -0.158 -0.974 0.153 -0.800 -0.524 RESID 44 (N): -2.580 0.180 -0.896 -0.904 -0.766 -0.292 RESID 45 (G): 2.432 ----- ----- -0.247 ----- -0.133 RESID 46 (P): ----- ----- 1.467 -0.712 0.587 ----- RESID 47 (L): 6.134 0.908 ----- -2.022 7.532 0.217 RESID 48 (P): ----- ----- -0.546 -0.380 -0.227 ----- RESID 49 (V): -0.700 -0.106 -1.405 -1.302 0.271 0.356 RESID 50 (T): -2.876 -0.153 0.630 -0.813 -0.460 -0.384 RESID 51 (D): -0.287 -0.278 -3.965 -0.488 0.830 -1.260 RESID 52 (L): 0.835 -0.001 -1.573 0.204 0.118 -0.024 RESID 53 (A): -2.962 -0.134 -0.281 0.624 -0.634 0.640 RESID 54 (E): -2.776 0.051 0.131 0.051 0.052 -0.085 RESID 55 (A): -0.511 -0.002 0.691 0.340 -1.181 0.162 RESID 56 (I): -9.711 ----- -0.466 -1.906 -0.881 -0.727 RESID 57 (G): 4.698 ----- 0.350 2.068 ----- -0.019 RESID 58 (M): -2.966 0.098 -3.043 -3.603 6.418 -0.434 RESID 59 (E): 7.376 0.393 1.093 -1.465 1.605 -0.123 RESID 60 (Q): 6.114 0.197 -0.440 2.086 0.911 0.280 RESID 61 (S): 1.224 ----- 1.002 0.680 ----- 0.597 RESID 62 (A): 1.999 0.142 1.286 -0.676 0.370 -0.781 RESID 63 (V): 3.387 ----- 0.164 1.350 -0.078 0.147 RESID 64 (S): -1.123 0.093 0.199 0.599 -0.195 0.739 RESID 65 (H): -1.386 0.054 0.169 0.309 0.040 -0.154 RESID 66 (Q): -3.105 0.186 0.582 -1.382 ----- -0.319 RESID 67 (L): -2.285 0.028 0.186 -0.332 -0.718 -0.046 RESID 68 (R): 0.647 0.056 0.454 -0.076 -0.481 -0.253 RESID 69 (V): -0.744 0.042 0.364 -0.212 0.411 -0.315 RESID 70 (L): -1.331 -0.039 0.054 0.190 1.233 0.437 RESID 71 (R): 2.165 0.044 1.763 -0.813 0.171 0.235 RESID 72 (N): 4.638 ----- -0.679 0.203 -0.163 0.136 RESID 73 (L): -0.547 0.188 -1.090 -0.672 1.167 0.597 RESID 74 (G): 0.979 ----- -0.468 1.018 ----- -0.430 RESID 75 (L): -5.241 ----- 1.890 1.038 0.765 0.102 RESID 76 (V): -0.615 -0.206 -0.300 -2.111 0.551 -0.187 RESID 77 (V): 2.649 0.556 -0.246 -0.101 ----- -0.196 RESID 78 (G): 2.701 ----- -0.453 -0.358 ----- -0.083 RESID 79 (D): 1.667 -0.106 -0.241 -0.283 -0.599 0.198 RESID 80 (R): -1.405 0.046 0.561 0.087 -0.947 -0.097 RESID 81 (A): -0.416 -0.188 0.790 0.035 -1.704 -0.579 RESID 82 (G): 1.176 ----- 0.095 -0.170 ----- 0.079 RESID 83 (R): 2.150 -0.303 1.113 1.016 -0.980 0.251 RESID 84 (S): -0.512 ----- 0.839 -0.943 -1.376 -0.595 RESID 85 (I): 5.843 ----- 1.355 1.369 -3.939 0.027 RESID 86 (V): 4.345 -0.154 0.494 -0.643 0.436 0.160 RESID 87 (Y): -2.312 -0.612 -1.740 -0.913 3.050 -0.327 RESID 88 (S): -6.070 0.523 1.571 -1.044 -0.679 -0.406 RESID 89 (L): -4.919 0.581 2.012 1.175 1.016 0.288 RESID 90 (Y): -3.979 0.437 ----- 0.814 ----- -0.218 RESID 93 (H): ----- ----- 0.417 ----- ----- ----- RESID 94 (V): 1.075 -0.214 -0.307 0.439 -0.002 0.307 RESID 95 (A): -0.126 -0.183 -1.566 0.300 0.199 -0.630 RESID 96 (Q): -3.980 -0.182 -0.412 0.166 -0.495 0.185 RESID 97 (L): 0.369 -0.192 -1.328 1.381 -0.581 0.296 RESID 98 (L): -2.171 -0.176 -1.192 -0.309 1.536 -0.386 RESID 99 (D): -1.798 -0.260 0.201 0.214 -0.387 -0.118 RESID 100 (E): -2.721 -0.301 0.431 -1.223 -0.719 0.293 RESID 101 (A): -0.932 -0.097 0.357 0.042 -0.858 0.170 RESID 102 (I): 1.335 -0.181 0.356 0.512 1.003 -0.125 RESID 103 (Y): -0.847 -0.021 1.697 -0.962 -0.863 0.353 RESID 104 (H): -0.661 0.265 -0.672 0.575 -1.060 -0.336 RESID 105 (S): -1.551 ----- 0.151 0.687 -0.164 -0.113 RESID 106 (E): -3.254 -0.041 -0.021 -0.772 -0.316 -0.089 RESID 107 (H): 2.054 0.051 0.821 0.278 -1.862 -0.004 RESID 108 (L): -1.295 -0.386 2.813 1.176 -0.162 0.075 RESID 109 (H): -1.810 -0.594 -0.295 0.256 -1.499 0.050 RESID 110 (L): -1.078 -0.017 -0.962 -1.113 0.920 0.202 RESID 111 (G): 2.484 ----- -0.184 0.428 ----- 0.195 RESID 112 (L): -0.095 0.320 2.495 0.737 0.025 -0.020 RESID 113 (S): -2.362 -0.116 0.265 0.954 -0.272 0.283 RESID 114 (D): -6.684 -0.342 -0.004 0.650 -0.627 -0.433 RESID 115 (R): -3.570 -0.041 0.727 0.103 1.804 -0.548 RESID 116 (H): -1.481 ----- ----- -0.576 -0.804 0.130 RESID 117 (P): ----- -0.181 0.907 0.056 -0.794 ----- RESID 118 (S): 0.437 -0.050 0.901 0.390 -1.169 0.603 RESID 119 (A): 3.545 0.255 -0.066 0.193 1.907 -0.405 DATA CS_STAT_INFO N RMS: 3.117 ppm Count: 107 Average Difference: 0.404 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 108 Average Difference: -0.025 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 108 Average Difference: -0.044 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 114 Average Difference: 0.188 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 101 Average Difference: -0.100 +/- 1.393 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 107 Average Difference: 0.046 +/- 0.422 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 174.837 0.339 RESID 3 (H): CA 55.900 55.900 55.232 0.668 RESID 3 (H): CB 30.029 30.029 30.764 -0.735 RESID 4 (G): N 110.613 110.613 109.442 1.171 RESID 4 (G): C 174.068 174.068 173.512 0.556 RESID 4 (G): CA 45.141 45.141 45.003 0.138 RESID 4 (G): H 8.500 8.500 8.855 -0.355 RESID 5 (V): N 119.318 119.318 122.101 -2.783 RESID 5 (V): HA 4.128 4.128 4.362 -0.234 RESID 5 (V): C 176.361 176.361 175.528 0.833 RESID 5 (V): CA 61.987 61.987 61.597 0.390 RESID 5 (V): CB 32.635 32.635 32.849 -0.214 RESID 5 (V): H 8.094 8.094 7.866 0.228 RESID 6 (E): N 124.369 124.369 124.454 -0.085 RESID 6 (E): HA 4.288 4.288 3.988 0.300 RESID 6 (E): C 177.012 177.012 176.607 0.405 RESID 6 (E): CA 56.699 56.699 57.245 -0.546 RESID 6 (E): CB 30.029 30.029 29.752 0.277 RESID 6 (E): H 8.545 8.545 8.786 -0.241 RESID 7 (G): N 109.747 109.747 104.693 5.054 RESID 7 (G): C 174.117 174.117 174.034 0.083 RESID 7 (G): CA 45.568 45.568 45.345 0.223 RESID 7 (G): H 8.352 8.352 8.293 0.059 RESID 8 (R): N 120.059 120.059 121.359 -1.300 RESID 8 (R): HA 4.342 4.342 4.263 0.079 RESID 8 (R): C 176.016 176.016 176.059 -0.043 RESID 8 (R): CA 55.833 55.833 55.643 0.190 RESID 8 (R): CB 30.444 30.444 28.971 1.473 RESID 8 (R): H 8.084 8.084 8.130 -0.046 RESID 9 (N): N 119.379 119.379 119.001 0.378 RESID 9 (N): HA 4.332 4.332 4.306 0.026 RESID 9 (N): C 174.667 174.667 174.436 0.231 RESID 9 (N): CA 53.441 53.441 54.192 -0.751 RESID 9 (N): CB 38.480 38.480 37.847 0.633 RESID 9 (N): H 8.411 8.411 8.494 -0.083 RESID 10 (R): N 121.700 121.700 115.932 5.768 RESID 10 (R): HA 4.649 4.649 4.041 0.608 RESID 10 (R): CA 53.147 53.147 56.187 -3.040 RESID 10 (R): CB 30.197 30.197 29.391 0.806 RESID 10 (R): H 8.138 8.138 7.420 0.718 RESID 11 (P): HA 4.443 4.443 4.516 -0.073 RESID 11 (P): C 176.815 176.815 176.429 0.386 RESID 11 (P): CA 63.177 63.177 63.446 -0.269 RESID 11 (P): CB 31.820 31.820 32.135 -0.315 RESID 12 (S): N 116.291 116.291 114.823 1.468 RESID 12 (S): HA 4.418 4.418 4.651 -0.233 RESID 12 (S): C 173.702 173.702 173.484 0.218 RESID 12 (S): CA 58.031 58.031 57.891 0.140 RESID 12 (S): CB 64.032 64.032 64.039 -0.007 RESID 12 (S): H 8.325 8.325 8.475 -0.150 RESID 13 (A): N 126.862 126.862 123.928 2.934 RESID 13 (A): HA 4.388 4.388 4.486 -0.098 RESID 13 (A): CA 50.458 50.458 51.733 -1.275 RESID 13 (A): CB 18.257 18.257 18.740 -0.483 RESID 13 (A): H 8.166 8.166 7.824 0.342 RESID 14 (P): C 176.368 176.368 176.460 -0.092 RESID 14 (P): CA 62.937 62.937 63.056 -0.119 RESID 14 (P): CB 32.022 32.022 32.167 -0.145 RESID 15 (L): N 120.969 120.969 124.722 -3.753 RESID 15 (L): HA 4.258 4.258 4.421 -0.163 RESID 15 (L): C 176.124 176.124 178.237 -2.113 RESID 15 (L): CA 54.527 54.527 54.114 0.413 RESID 15 (L): CB 43.418 43.418 42.813 0.605 RESID 15 (L): H 7.875 7.875 8.227 -0.352 RESID 16 (D): N 121.780 121.780 120.574 1.206 RESID 16 (D): HA 4.593 4.593 4.272 0.321 RESID 16 (D): C 176.208 176.208 177.900 -1.692 RESID 16 (D): CA 52.468 52.468 56.985 -4.517 RESID 16 (D): CB 41.629 41.629 40.373 1.256 RESID 16 (D): H 7.850 7.850 8.756 -0.906 RESID 17 (S): N 114.435 114.435 114.166 0.269 RESID 17 (S): HA 4.120 4.120 3.999 0.121 RESID 17 (S): C 177.207 177.207 176.317 0.890 RESID 17 (S): CA 62.322 62.322 60.980 1.342 RESID 17 (S): H 8.658 8.658 8.293 0.365 RESID 18 (Q): N 122.403 122.403 119.982 2.421 RESID 18 (Q): HA 4.197 4.197 4.084 0.113 RESID 18 (Q): C 178.715 178.715 178.002 0.713 RESID 18 (Q): CA 58.113 58.113 58.277 -0.164 RESID 18 (Q): CB 28.040 28.040 28.078 -0.038 RESID 18 (Q): H 8.140 8.140 8.167 -0.027 RESID 19 (A): N 124.743 124.743 123.218 1.525 RESID 19 (A): HA 4.176 4.176 4.425 -0.249 RESID 19 (A): C 180.616 180.616 179.422 1.194 RESID 19 (A): CA 54.605 54.605 54.379 0.226 RESID 19 (A): CB 19.028 19.028 18.119 0.909 RESID 19 (A): H 8.455 8.455 8.348 0.107 RESID 20 (A): N 119.089 119.089 121.312 -2.223 RESID 20 (A): HA 4.179 4.179 4.024 0.155 RESID 20 (A): C 179.239 179.239 179.333 -0.094 RESID 20 (A): CA 55.271 55.271 54.932 0.339 RESID 20 (A): CB 18.192 18.192 18.291 -0.099 RESID 20 (A): H 8.993 8.993 8.006 0.987 RESID 21 (A): N 119.226 119.226 121.017 -1.791 RESID 21 (A): HA 4.060 4.060 3.911 0.149 RESID 21 (A): C 180.230 180.230 179.846 0.384 RESID 21 (A): CA 55.143 55.143 55.126 0.018 RESID 21 (A): CB 18.028 18.028 18.046 -0.018 RESID 21 (A): H 7.724 7.724 7.866 -0.142 RESID 22 (Q): N 119.310 119.310 118.509 0.801 RESID 22 (Q): HA 4.129 4.129 3.918 0.211 RESID 22 (Q): C 179.319 179.319 178.706 0.613 RESID 22 (Q): CA 58.762 58.762 59.009 -0.247 RESID 22 (Q): CB 28.029 28.029 28.698 -0.669 RESID 22 (Q): H 7.638 7.638 7.978 -0.340 RESID 23 (V): N 121.565 121.565 119.913 1.652 RESID 23 (V): HA 3.966 3.966 3.636 0.330 RESID 23 (V): C 178.026 178.026 177.829 0.197 RESID 23 (V): CA 66.142 66.142 66.040 0.102 RESID 23 (V): CB 30.966 30.966 31.595 -0.629 RESID 23 (V): H 8.442 8.442 7.931 0.511 RESID 24 (A): N 121.400 121.400 122.217 -0.817 RESID 24 (A): HA 4.096 4.096 3.884 0.212 RESID 24 (A): C 178.758 178.758 179.660 -0.902 RESID 24 (A): CA 55.915 55.915 55.491 0.424 RESID 24 (A): CB 16.650 16.650 17.995 -1.345 RESID 24 (A): H 8.495 8.495 8.544 -0.049 RESID 25 (S): N 112.138 112.138 113.657 -1.519 RESID 25 (S): HA 4.093 4.093 4.210 -0.117 RESID 25 (S): C 177.271 177.271 176.562 0.709 RESID 25 (S): CA 62.166 62.166 61.349 0.818 RESID 25 (S): CB 63.032 63.032 62.845 0.187 RESID 25 (S): H 7.936 7.936 8.440 -0.504 RESID 26 (T): N 119.701 119.701 119.913 -0.212 RESID 26 (T): HA 4.380 4.380 4.003 0.377 RESID 26 (T): C 175.456 175.456 176.620 -1.164 RESID 26 (T): CA 67.129 67.129 67.478 -0.349 RESID 26 (T): CB 68.800 68.800 68.674 0.126 RESID 26 (T): H 7.775 7.775 7.654 0.121 RESID 27 (L): N 119.270 119.270 120.436 -1.166 RESID 27 (L): HA 3.563 3.563 4.039 -0.476 RESID 27 (L): C 178.390 178.390 178.937 -0.547 RESID 27 (L): CA 57.669 57.669 57.356 0.313 RESID 27 (L): CB 42.030 42.030 41.244 0.786 RESID 27 (L): H 8.006 8.006 8.503 -0.497 RESID 28 (Q): N 115.843 115.843 120.169 -4.326 RESID 28 (Q): HA 3.804 3.804 4.097 -0.293 RESID 28 (Q): C 178.657 178.657 177.670 0.987 RESID 28 (Q): CA 58.712 58.712 58.476 0.236 RESID 28 (Q): CB 28.029 28.029 28.849 -0.820 RESID 28 (Q): H 8.485 8.485 8.110 0.375 RESID 29 (A): N 118.779 118.779 122.403 -3.624 RESID 29 (A): HA 4.008 4.008 4.013 -0.005 RESID 29 (A): C 178.259 178.259 180.016 -1.757 RESID 29 (A): CA 53.962 53.962 55.127 -1.165 RESID 29 (A): CB 18.738 18.738 18.850 -0.112 RESID 29 (A): H 7.432 7.432 8.030 -0.598 RESID 30 (L): N 113.442 113.442 118.089 -4.647 RESID 30 (L): HA 3.996 3.996 3.947 0.049 RESID 30 (L): C 175.924 175.924 177.039 -1.115 RESID 30 (L): CA 55.564 55.564 56.911 -1.347 RESID 30 (L): CB 42.266 42.266 41.688 0.578 RESID 30 (L): H 7.311 7.311 7.735 -0.424 RESID 31 (A): N 119.563 119.563 118.823 0.740 RESID 31 (A): HA 4.172 4.172 4.180 -0.008 RESID 31 (A): C 176.316 176.316 175.594 0.722 RESID 31 (A): CA 51.656 51.656 52.896 -1.240 RESID 31 (A): CB 18.077 18.077 19.482 -1.405 RESID 31 (A): H 7.223 7.223 7.343 -0.120 RESID 32 (T): N 114.613 114.613 109.206 5.407 RESID 32 (T): HA 4.950 4.950 4.224 0.726 RESID 32 (T): CA 58.129 58.129 62.240 -4.111 RESID 32 (T): CB 69.098 69.098 67.096 2.002 RESID 32 (T): H 8.399 8.399 8.043 0.356 RESID 33 (P): HA 4.438 4.438 4.178 0.260 RESID 33 (P): C 178.207 178.207 178.897 -0.690 RESID 33 (P): CA 66.905 66.905 65.857 1.048 RESID 33 (P): CB 31.264 31.264 31.751 -0.487 RESID 34 (S): N 110.767 110.767 111.830 -1.063 RESID 34 (S): HA 4.026 4.026 4.195 -0.169 RESID 34 (S): C 176.742 176.742 176.686 0.056 RESID 34 (S): CA 61.782 61.782 61.834 -0.052 RESID 34 (S): CB 62.432 62.432 62.923 -0.492 RESID 34 (S): H 8.407 8.407 8.418 -0.011 RESID 35 (R): N 120.135 120.135 120.800 -0.665 RESID 35 (R): HA 4.054 4.054 4.084 -0.030 RESID 35 (R): C 178.283 178.283 178.578 -0.295 RESID 35 (R): CA 60.532 60.532 58.641 1.891 RESID 35 (R): CB 28.953 28.953 29.561 -0.608 RESID 35 (R): H 7.341 7.341 7.582 -0.241 RESID 36 (L): N 118.454 118.454 121.734 -3.280 RESID 36 (L): HA 4.054 4.054 4.119 -0.065 RESID 36 (L): C 180.643 180.643 179.296 1.347 RESID 36 (L): CA 57.809 57.809 57.957 -0.148 RESID 36 (L): CB 41.778 41.778 41.034 0.744 RESID 36 (L): H 8.226 8.226 8.216 0.010 RESID 37 (M): N 121.073 121.073 120.020 1.053 RESID 37 (M): HA 3.928 3.928 4.085 -0.157 RESID 37 (M): C 177.671 177.671 178.789 -1.118 RESID 37 (M): CA 60.613 60.613 58.495 2.118 RESID 37 (M): CB 33.128 33.128 32.073 1.055 RESID 37 (M): H 8.447 8.447 8.484 -0.037 RESID 38 (I): N 118.239 118.239 119.444 -1.205 RESID 38 (I): HA 3.440 3.440 3.701 -0.261 RESID 38 (I): C 177.092 177.092 178.337 -1.245 RESID 38 (I): CA 65.675 65.675 63.958 1.717 RESID 38 (I): CB 38.255 38.255 36.714 1.541 RESID 38 (I): H 7.763 7.763 8.365 -0.602 RESID 39 (L): N 116.073 116.073 120.609 -4.536 RESID 39 (L): HA 3.826 3.826 3.905 -0.079 RESID 39 (L): C 178.941 178.941 179.317 -0.376 RESID 39 (L): CA 58.031 58.031 58.639 -0.608 RESID 39 (L): CB 41.780 41.780 41.527 0.253 RESID 39 (L): H 8.538 8.538 8.710 -0.172 RESID 40 (T): N 106.678 106.678 115.541 -8.863 RESID 40 (T): HA 3.932 3.932 3.926 0.006 RESID 40 (T): C 177.747 177.747 177.122 0.625 RESID 40 (T): CA 65.536 65.536 66.784 -1.248 RESID 40 (T): CB 68.360 68.360 68.214 0.146 RESID 40 (T): H 8.086 8.086 8.540 -0.454 RESID 41 (Q): N 122.344 122.344 121.394 0.950 RESID 41 (Q): HA 4.006 4.006 4.076 -0.070 RESID 41 (Q): C 178.348 178.348 178.565 -0.217 RESID 41 (Q): CA 57.925 57.925 59.028 -1.103 RESID 41 (Q): CB 27.520 27.520 28.099 -0.578 RESID 41 (Q): H 7.593 7.593 7.781 -0.188 RESID 42 (L): N 116.302 116.302 119.212 -2.910 RESID 42 (L): C 178.418 178.418 179.712 -1.294 RESID 42 (L): CA 55.531 55.531 57.573 -2.042 RESID 42 (L): CB 41.349 41.349 41.844 -0.495 RESID 42 (L): H 7.570 7.570 7.868 -0.298 RESID 43 (R): N 119.954 119.954 118.319 1.635 RESID 43 (R): HA 3.915 3.915 4.106 -0.191 RESID 43 (R): C 177.205 177.205 178.409 -1.204 RESID 43 (R): CA 58.704 58.704 58.541 0.163 RESID 43 (R): CB 29.443 29.443 30.212 -0.769 RESID 43 (R): H 7.612 7.612 8.499 -0.887 RESID 44 (N): N 114.682 114.682 117.005 -2.323 RESID 44 (N): HA 4.760 4.760 4.598 0.162 RESID 44 (N): C 174.507 174.507 175.378 -0.871 RESID 44 (N): CA 53.953 53.953 54.623 -0.671 RESID 44 (N): CB 39.030 39.030 39.606 -0.576 RESID 44 (N): H 7.567 7.567 8.094 -0.527 RESID 45 (G): N 109.113 109.113 106.806 2.307 RESID 45 (G): CA 44.268 44.268 44.785 -0.517 RESID 45 (G): H 7.361 7.361 7.516 -0.155 RESID 46 (P): C 178.412 178.412 175.778 2.634 RESID 46 (P): CA 62.580 62.580 63.038 -0.458 RESID 46 (P): CB 33.129 33.129 31.451 1.678 RESID 47 (L): N 120.363 120.363 122.119 -1.756 RESID 47 (L): HA 5.031 5.031 4.988 0.043 RESID 47 (L): CA 52.550 52.550 51.932 0.618 RESID 47 (L): CB 48.210 48.210 42.466 5.744 RESID 47 (L): H 8.252 8.252 8.061 0.191 RESID 48 (P): C 177.313 177.313 177.958 -0.645 RESID 48 (P): CA 61.835 61.835 62.605 -0.770 RESID 48 (P): CB 32.383 32.383 32.696 -0.313 RESID 49 (V): N 119.384 119.384 119.006 0.378 RESID 49 (V): HA 3.607 3.607 3.759 -0.152 RESID 49 (V): C 176.710 176.710 178.259 -1.549 RESID 49 (V): CA 66.188 66.188 66.983 -0.795 RESID 49 (V): CB 31.581 31.581 31.244 0.337 RESID 49 (V): H 9.074 9.074 8.472 0.602 RESID 50 (T): N 111.293 111.293 113.524 -2.231 RESID 50 (T): HA 4.181 4.181 4.085 0.096 RESID 50 (T): C 176.717 176.717 176.230 0.487 RESID 50 (T): CA 65.063 65.063 66.480 -1.417 RESID 50 (T): CB 68.032 68.032 68.302 -0.270 RESID 50 (T): H 7.848 7.848 8.110 -0.262 RESID 51 (D): N 120.138 120.138 120.663 -0.525 RESID 51 (D): HA 4.205 4.205 4.489 -0.284 RESID 51 (D): C 174.723 174.723 178.563 -3.840 RESID 51 (D): CA 56.781 56.781 57.090 -0.309 RESID 51 (D): CB 41.111 41.111 40.206 0.905 RESID 51 (D): H 7.108 7.108 8.472 -1.364 RESID 52 (L): N 121.089 121.089 120.980 0.109 RESID 52 (L): HA 3.985 3.985 4.070 -0.085 RESID 52 (L): C 177.089 177.089 178.475 -1.386 RESID 52 (L): CA 58.161 58.161 57.752 0.409 RESID 52 (L): CB 41.780 41.780 41.041 0.739 RESID 52 (L): H 7.943 7.943 8.200 -0.257 RESID 53 (A): N 119.237 119.237 121.710 -2.473 RESID 53 (A): HA 3.872 3.872 3.934 -0.062 RESID 53 (A): C 179.466 179.466 179.601 -0.135 RESID 53 (A): CA 55.663 55.663 55.532 0.131 RESID 53 (A): CB 17.619 17.619 18.085 -0.466 RESID 53 (A): H 8.480 8.480 8.152 0.328 RESID 54 (E): N 115.655 115.655 119.122 -3.467 RESID 54 (E): HA 4.054 4.054 4.084 -0.030 RESID 54 (E): C 179.073 179.073 178.457 0.616 RESID 54 (E): CA 58.827 58.827 58.401 0.426 RESID 54 (E): CB 29.400 29.400 29.467 -0.067 RESID 54 (E): H 7.705 7.705 7.868 -0.163 RESID 55 (A): N 120.276 120.276 121.285 -1.009 RESID 55 (A): HA 4.137 4.137 4.158 -0.021 RESID 55 (A): C 179.771 179.771 179.109 0.662 RESID 55 (A): CA 54.661 54.661 54.302 0.359 RESID 55 (A): CB 18.235 18.235 19.305 -1.070 RESID 55 (A): H 7.928 7.928 7.828 0.100 RESID 56 (I): N 107.195 107.195 116.515 -9.320 RESID 56 (I): C 176.053 176.053 176.369 -0.316 RESID 56 (I): CA 60.551 60.551 62.979 -2.428 RESID 56 (I): CB 38.497 38.497 39.355 -0.858 RESID 56 (I): H 7.507 7.507 8.349 -0.842 RESID 57 (G): N 111.108 111.108 107.289 3.819 RESID 57 (G): C 174.421 174.421 173.919 0.502 RESID 57 (G): CA 46.960 46.960 44.593 2.367 RESID 57 (G): H 7.757 7.757 7.874 -0.117 RESID 58 (M): N 118.089 118.089 119.864 -1.775 RESID 58 (M): HA 3.933 3.933 3.993 -0.060 RESID 58 (M): C 174.157 174.157 175.367 -1.210 RESID 58 (M): CA 54.091 54.091 56.853 -2.762 RESID 58 (M): CB 38.062 38.062 32.156 5.906 RESID 58 (M): H 7.659 7.659 8.166 -0.507 RESID 59 (E): N 121.656 121.656 120.156 1.500 RESID 59 (E): HA 4.340 4.340 4.363 -0.023 RESID 59 (E): C 178.355 178.355 176.281 2.074 RESID 59 (E): CA 56.643 56.643 56.617 0.026 RESID 59 (E): CB 30.029 30.029 30.256 -0.227 RESID 59 (E): H 8.523 8.523 8.491 0.032 RESID 60 (Q): N 123.686 123.686 119.341 4.345 RESID 60 (Q): HA 4.214 4.214 4.028 0.186 RESID 60 (Q): C 177.961 177.961 177.462 0.499 RESID 60 (Q): CA 60.616 60.616 58.834 1.782 RESID 60 (Q): CB 29.015 29.015 28.375 0.640 RESID 60 (Q): H 9.009 9.009 8.715 0.294 RESID 61 (S): N 115.101 115.101 114.181 0.920 RESID 61 (S): C 176.801 176.801 175.761 1.040 RESID 61 (S): CA 61.213 61.213 60.748 0.466 RESID 61 (S): H 8.964 8.964 8.279 0.685 RESID 62 (A): N 126.069 126.069 125.439 0.630 RESID 62 (A): HA 4.351 4.351 4.208 0.143 RESID 62 (A): C 180.635 180.635 179.441 1.194 RESID 62 (A): CA 54.258 54.258 54.629 -0.371 RESID 62 (A): CB 18.623 18.623 18.619 0.004 RESID 62 (A): H 7.103 7.103 7.812 -0.709 RESID 63 (V): N 119.252 119.252 119.325 -0.073 RESID 63 (V): C 177.842 177.842 177.109 0.733 RESID 63 (V): CA 66.798 66.798 66.338 0.460 RESID 63 (V): CB 31.264 31.264 31.974 -0.710 RESID 63 (V): H 7.971 7.971 7.925 0.046 RESID 64 (S): N 115.494 115.494 114.948 0.546 RESID 64 (S): HA 4.034 4.034 4.002 0.032 RESID 64 (S): C 176.835 176.835 176.471 0.364 RESID 64 (S): CA 62.400 62.400 61.770 0.630 RESID 64 (S): CB 62.752 62.752 62.855 -0.103 RESID 64 (S): H 8.743 8.743 7.992 0.751 RESID 65 (H): N 120.010 120.010 120.608 -0.598 RESID 65 (H): HA 4.360 4.360 4.335 0.025 RESID 65 (H): C 177.731 177.731 177.290 0.441 RESID 65 (H): CA 59.998 59.998 59.894 0.104 RESID 65 (H): CB 29.934 29.934 30.158 -0.224 RESID 65 (H): H 7.804 7.804 7.913 -0.109 RESID 66 (Q): N 115.590 115.590 119.624 -4.034 RESID 66 (Q): HA 4.035 4.035 4.036 -0.001 RESID 66 (Q): C 179.055 179.055 178.371 0.684 RESID 66 (Q): CA 57.530 57.530 58.419 -0.889 RESID 66 (Q): H 7.751 7.751 8.024 -0.273 RESID 67 (L): N 118.746 118.746 119.968 -1.222 RESID 67 (L): HA 3.947 3.947 3.952 -0.005 RESID 67 (L): C 178.334 178.334 179.082 -0.748 RESID 67 (L): CA 57.846 57.846 57.958 -0.112 RESID 67 (L): CB 41.103 41.103 40.995 0.108 RESID 67 (L): H 8.648 8.648 8.644 0.004 RESID 68 (R): N 119.610 119.610 119.446 0.164 RESID 68 (R): HA 3.943 3.943 3.890 0.053 RESID 68 (R): C 178.807 178.807 178.640 0.167 RESID 68 (R): CA 59.377 59.377 59.587 -0.210 RESID 68 (R): CB 29.475 29.475 30.012 -0.537 RESID 68 (R): H 7.607 7.607 8.018 -0.411 RESID 69 (V): N 119.719 119.719 119.722 -0.003 RESID 69 (V): HA 3.633 3.633 3.564 0.069 RESID 69 (V): C 178.690 178.690 178.154 0.536 RESID 69 (V): CA 66.454 66.454 66.652 -0.198 RESID 69 (V): CB 31.779 31.779 31.516 0.263 RESID 69 (V): H 7.259 7.259 7.761 -0.502 RESID 70 (L): N 117.532 117.532 118.344 -0.812 RESID 70 (L): HA 3.948 3.948 3.948 -0.000 RESID 70 (L): C 179.144 179.144 178.944 0.200 RESID 70 (L): CA 57.750 57.750 57.435 0.314 RESID 70 (L): CB 41.860 41.860 41.180 0.680 RESID 70 (L): H 8.375 8.375 7.991 0.384 RESID 71 (R): N 122.498 122.498 120.368 2.130 RESID 71 (R): HA 3.931 3.931 3.961 -0.030 RESID 71 (R): C 180.499 180.499 178.581 1.918 RESID 71 (R): CA 58.777 58.777 59.654 -0.877 RESID 71 (R): CB 30.155 30.155 30.083 0.072 RESID 71 (R): H 8.822 8.822 8.482 0.340 RESID 72 (N): N 121.816 121.816 117.223 4.593 RESID 72 (N): C 177.170 177.170 177.979 -0.809 RESID 72 (N): CA 55.777 55.777 55.492 0.285 RESID 72 (N): CB 37.734 37.734 38.038 -0.304 RESID 72 (N): H 8.144 8.144 7.963 0.181 RESID 73 (L): N 117.044 117.044 117.948 -0.904 RESID 73 (L): HA 4.345 4.345 4.177 0.168 RESID 73 (L): C 176.984 176.984 178.152 -1.168 RESID 73 (L): CA 55.125 55.125 56.217 -1.092 RESID 73 (L): CB 43.269 43.269 42.278 0.991 RESID 73 (L): H 7.804 7.804 7.420 0.384 RESID 74 (G): N 106.621 106.621 105.878 0.743 RESID 74 (G): C 173.266 173.266 173.594 -0.328 RESID 74 (G): CA 46.022 46.022 44.988 1.034 RESID 74 (G): H 7.851 7.851 8.065 -0.214 RESID 75 (L): N 114.582 114.582 120.069 -5.487 RESID 75 (L): C 177.562 177.562 175.421 2.141 RESID 75 (L): CA 56.031 56.031 54.430 1.601 RESID 75 (L): CB 44.444 44.444 44.612 -0.168 RESID 75 (L): H 7.808 7.808 7.760 0.048 RESID 76 (V): N 110.980 110.980 111.722 -0.742 RESID 76 (V): HA 4.527 4.527 5.086 -0.559 RESID 76 (V): C 173.922 173.922 174.230 -0.308 RESID 76 (V): CA 57.943 57.943 59.905 -1.962 RESID 76 (V): CB 36.029 36.029 35.335 0.694 RESID 76 (V): H 7.079 7.079 7.347 -0.268 RESID 77 (V): N 118.619 118.619 118.920 -0.301 RESID 77 (V): HA 5.302 5.302 4.547 0.755 RESID 77 (V): C 174.041 174.041 174.507 -0.466 RESID 77 (V): CA 59.999 59.999 60.523 -0.524 RESID 77 (V): H 9.024 9.024 9.167 -0.143 RESID 78 (G): N 109.451 109.451 108.665 0.786 RESID 78 (G): C 172.225 172.225 172.834 -0.609 RESID 78 (G): CA 44.462 44.462 43.989 0.473 RESID 78 (G): H 8.265 8.265 8.389 -0.124 RESID 79 (D): N 122.826 122.826 120.679 2.147 RESID 79 (D): HA 4.746 4.746 4.711 0.035 RESID 79 (D): C 174.817 174.817 175.203 -0.386 RESID 79 (D): CA 53.111 53.111 53.799 -0.688 RESID 79 (D): CB 43.655 43.655 43.958 -0.303 RESID 79 (D): H 8.479 8.479 8.131 0.348 RESID 80 (R): N 122.613 122.613 124.924 -2.311 RESID 80 (R): HA 4.412 4.412 4.089 0.323 RESID 80 (R): C 175.546 175.546 174.988 0.558 RESID 80 (R): CA 56.318 56.318 56.749 -0.431 RESID 80 (R): CB 30.376 30.376 30.577 -0.201 RESID 80 (R): H 8.580 8.580 8.684 -0.104 RESID 81 (A): N 129.263 129.263 128.917 0.346 RESID 81 (A): HA 4.452 4.452 4.407 0.045 RESID 81 (A): C 177.126 177.126 176.198 0.928 RESID 81 (A): CA 51.620 51.620 51.892 -0.272 RESID 81 (A): CB 19.260 19.260 20.559 -1.299 RESID 81 (A): H 8.396 8.396 8.526 -0.130 RESID 82 (G): N 112.739 112.739 109.896 2.843 RESID 82 (G): C 174.856 174.856 174.454 0.402 RESID 82 (G): CA 46.392 46.392 45.679 0.713 RESID 82 (G): H 8.641 8.641 8.756 -0.115 RESID 83 (R): N 124.780 124.780 115.781 8.999 RESID 83 (R): HA 4.323 4.323 4.039 0.284 RESID 83 (R): C 176.339 176.339 174.964 1.375 RESID 83 (R): CA 56.690 56.690 56.755 -0.066 RESID 83 (R): CB 30.221 30.221 29.465 0.756 RESID 83 (R): H 8.728 8.728 8.552 0.176 RESID 84 (S): N 114.678 114.678 113.219 1.459 RESID 84 (S): C 172.869 172.869 172.822 0.047 RESID 84 (S): CA 56.834 56.834 56.825 0.009 RESID 84 (S): CB 65.191 65.191 65.230 -0.039 RESID 84 (S): H 7.821 7.821 7.693 0.128 RESID 85 (I): N 122.996 122.996 122.843 0.153 RESID 85 (I): C 175.521 175.521 174.677 0.844 RESID 85 (I): CA 60.235 60.235 59.431 0.804 RESID 85 (I): CB 38.136 38.136 39.639 -1.503 RESID 85 (I): H 8.232 8.232 8.290 -0.058 RESID 86 (V): N 121.845 121.845 123.838 -1.993 RESID 86 (V): HA 4.310 4.310 4.230 0.080 RESID 86 (V): C 174.818 174.818 174.662 0.156 RESID 86 (V): CA 59.738 59.738 60.805 -1.067 RESID 86 (V): CB 34.221 34.221 35.131 -0.910 RESID 86 (V): H 8.495 8.495 8.188 0.307 RESID 87 (Y): N 125.020 125.020 127.052 -2.032 RESID 87 (Y): HA 4.319 4.319 4.853 -0.534 RESID 87 (Y): C 173.808 173.808 175.601 -1.793 RESID 87 (Y): CA 57.465 57.465 58.603 -1.138 RESID 87 (Y): CB 41.480 41.480 39.112 2.368 RESID 87 (Y): H 8.488 8.488 8.681 -0.193 RESID 88 (S): N 110.681 110.681 115.744 -5.063 RESID 88 (S): HA 5.414 5.414 4.885 0.529 RESID 88 (S): C 174.693 174.693 173.197 1.496 RESID 88 (S): CA 56.113 56.113 56.906 -0.793 RESID 88 (S): CB 66.309 66.309 67.310 -1.001 RESID 88 (S): H 8.718 8.718 9.132 -0.414 RESID 89 (L): N 119.612 119.612 123.311 -3.699 RESID 89 (L): HA 4.927 4.927 4.271 0.656 RESID 89 (L): C 179.031 179.031 177.270 1.761 RESID 89 (L): CA 55.325 55.325 55.586 -0.261 RESID 89 (L): CB 41.720 41.720 41.960 -0.240 RESID 89 (L): H 9.034 9.034 8.640 0.394 RESID 90 (Y): N 120.540 120.540 124.549 -4.009 RESID 90 (Y): HA 4.622 4.622 4.201 0.421 RESID 90 (Y): CA 61.712 61.712 61.071 0.641 RESID 90 (Y): H 8.075 8.075 8.813 -0.738 RESID 93 (H): C 177.850 177.850 177.495 0.355 RESID 94 (V): N 120.211 120.211 119.183 1.028 RESID 94 (V): HA 3.501 3.501 3.677 -0.176 RESID 94 (V): C 176.785 176.785 177.551 -0.766 RESID 94 (V): CA 66.666 66.666 66.361 0.305 RESID 94 (V): CB 31.637 31.637 31.163 0.474 RESID 94 (V): H 8.164 8.164 7.790 0.374 RESID 95 (A): N 119.221 119.221 121.061 -1.840 RESID 95 (A): HA 3.790 3.790 3.946 -0.156 RESID 95 (A): C 177.979 177.979 179.692 -1.713 RESID 95 (A): CA 55.479 55.479 55.257 0.222 RESID 95 (A): CB 18.110 18.110 18.093 0.017 RESID 95 (A): H 6.942 6.942 7.622 -0.680 RESID 96 (Q): N 115.416 115.416 119.161 -3.745 RESID 96 (Q): HA 4.035 4.035 4.048 -0.013 RESID 96 (Q): C 177.993 177.993 178.155 -0.162 RESID 96 (Q): CA 58.842 58.842 58.264 0.578 RESID 96 (Q): CB 28.029 28.029 28.493 -0.464 RESID 96 (Q): H 7.795 7.795 7.756 0.039 RESID 97 (L): N 120.758 120.758 121.278 -0.520 RESID 97 (L): HA 3.849 3.849 4.018 -0.169 RESID 97 (L): C 177.974 177.974 178.572 -0.598 RESID 97 (L): CA 59.282 59.282 58.291 0.991 RESID 97 (L): CB 41.046 41.046 41.862 -0.816 RESID 97 (L): H 8.197 8.197 8.380 -0.183 RESID 98 (L): N 117.567 117.567 118.814 -1.247 RESID 98 (L): HA 3.830 3.830 3.852 -0.022 RESID 98 (L): C 178.219 178.219 178.886 -0.667 RESID 98 (L): CA 57.730 57.730 58.255 -0.525 RESID 98 (L): CB 41.862 41.862 41.234 0.627 RESID 98 (L): H 7.660 7.660 8.112 -0.452 RESID 99 (D): N 118.607 118.607 119.378 -0.771 RESID 99 (D): HA 4.109 4.109 4.327 -0.218 RESID 99 (D): C 179.382 179.382 178.549 0.833 RESID 99 (D): CA 58.035 58.035 57.746 0.289 RESID 99 (D): CB 39.839 39.839 40.620 -0.781 RESID 99 (D): H 8.295 8.295 8.147 0.148 RESID 100 (E): N 117.542 117.542 119.262 -1.720 RESID 100 (E): HA 3.849 3.849 4.006 -0.157 RESID 100 (E): C 179.389 179.389 179.018 0.371 RESID 100 (E): CA 58.023 58.023 59.201 -1.178 RESID 100 (E): CB 29.029 29.029 29.393 -0.364 RESID 100 (E): H 8.334 8.334 8.033 0.301 RESID 101 (A): N 122.890 122.890 122.945 -0.055 RESID 101 (A): HA 3.998 3.998 4.124 -0.126 RESID 101 (A): C 180.184 180.184 179.837 0.347 RESID 101 (A): CA 55.520 55.520 55.370 0.150 RESID 101 (A): CB 17.619 17.619 18.359 -0.740 RESID 101 (A): H 8.550 8.550 8.121 0.429 RESID 102 (I): N 119.952 119.952 118.904 1.048 RESID 102 (I): HA 3.589 3.589 3.727 -0.138 RESID 102 (I): C 178.114 178.114 178.315 -0.201 RESID 102 (I): CA 65.376 65.376 65.094 0.282 RESID 102 (I): CB 38.029 38.029 37.166 0.863 RESID 102 (I): H 8.493 8.493 8.699 -0.206 RESID 103 (Y): N 120.625 120.625 118.775 1.850 RESID 103 (Y): HA 4.171 4.171 3.972 0.199 RESID 103 (Y): C 179.772 179.772 178.177 1.595 RESID 103 (Y): CA 60.724 60.724 61.192 -0.468 RESID 103 (Y): CB 37.500 37.500 37.514 -0.014 RESID 103 (Y): H 8.520 8.520 8.584 -0.064 RESID 104 (H): N 117.456 117.456 120.030 -2.574 RESID 104 (H): HA 4.425 4.425 4.564 -0.139 RESID 104 (H): C 176.377 176.377 177.744 -1.367 RESID 104 (H): CA 60.043 60.043 58.763 1.280 RESID 104 (H): CB 29.029 29.029 29.713 -0.684 RESID 104 (H): H 8.622 8.622 8.598 0.024 RESID 105 (S): N 113.596 113.596 113.309 0.287 RESID 105 (S): C 176.712 176.712 175.895 0.817 RESID 105 (S): CA 61.852 61.852 60.394 1.458 RESID 105 (S): CB 63.550 63.550 63.322 0.228 RESID 105 (S): H 7.900 7.900 7.969 -0.069 RESID 106 (E): N 119.022 119.022 120.189 -1.167 RESID 106 (E): HA 4.013 4.013 3.929 0.084 RESID 106 (E): C 177.902 177.902 178.895 -0.993 RESID 106 (E): CA 58.031 58.031 58.605 -0.575 RESID 106 (E): CB 29.279 29.279 29.464 -0.185 RESID 106 (E): H 8.181 8.181 7.876 0.305 RESID 107 (H): N 116.482 116.482 117.038 -0.556 RESID 107 (H): HA 4.407 4.407 4.304 0.103 RESID 107 (H): C 175.575 175.575 176.026 -0.451 RESID 107 (H): CA 57.343 57.343 59.076 -1.733 RESID 107 (H): CB 28.580 28.580 30.555 -1.975 RESID 107 (H): H 7.770 7.770 7.756 0.014 RESID 108 (L): N 120.346 120.346 118.106 2.240 RESID 108 (L): HA 4.054 4.054 4.423 -0.369 RESID 108 (L): C 177.404 177.404 174.937 2.467 RESID 108 (L): CA 55.991 55.991 55.465 0.526 RESID 108 (L): CB 42.030 42.030 43.412 -1.382 RESID 108 (L): H 7.682 7.682 8.053 -0.371 RESID 109 (H): N 117.222 117.222 126.054 -8.832 RESID 109 (H): HA 4.054 4.054 4.770 -0.716 RESID 109 (H): C 174.606 174.606 174.522 0.084 RESID 109 (H): CA 56.029 56.029 56.364 -0.335 RESID 109 (H): CB 28.517 28.517 31.657 -3.140 RESID 109 (H): H 8.030 8.030 8.742 -0.712 RESID 110 (L): N 121.114 121.114 123.816 -2.702 RESID 110 (L): HA 4.298 4.298 4.105 0.193 RESID 110 (L): C 178.028 178.028 177.301 0.727 RESID 110 (L): CA 55.574 55.574 55.204 0.370 RESID 110 (L): CB 42.076 42.076 42.249 -0.173 RESID 110 (L): H 7.973 7.973 8.499 -0.526 RESID 111 (G): N 108.631 108.631 107.548 1.083 RESID 111 (G): C 174.606 174.606 174.656 -0.050 RESID 111 (G): CA 45.580 45.580 44.584 0.996 RESID 111 (G): H 8.255 8.255 7.577 0.678 RESID 112 (L): N 121.022 121.022 122.948 -1.926 RESID 112 (L): HA 4.359 4.359 4.473 -0.114 RESID 112 (L): C 177.701 177.701 177.036 0.665 RESID 112 (L): CA 55.476 55.476 54.647 0.829 RESID 112 (L): CB 41.899 41.899 43.124 -1.226 RESID 112 (L): H 7.981 7.981 7.907 0.074 RESID 113 (S): N 115.471 115.471 121.170 -5.699 RESID 113 (S): HA 4.432 4.432 4.437 -0.005 RESID 113 (S): C 174.381 174.381 173.885 0.496 RESID 113 (S): CA 58.527 58.527 58.130 0.397 RESID 113 (S): CB 63.593 63.593 64.253 -0.660 RESID 113 (S): H 8.215 8.215 8.541 -0.326 RESID 114 (D): N 121.696 121.696 122.764 -1.068 RESID 114 (D): HA 4.427 4.427 4.668 -0.241 RESID 114 (D): C 175.958 175.958 176.413 -0.455 RESID 114 (D): CA 54.213 54.213 53.620 0.593 RESID 114 (D): CB 41.030 41.030 41.035 -0.005 RESID 114 (D): H 8.203 8.203 8.480 -0.277 RESID 115 (R): N 120.088 120.088 119.310 0.778 RESID 115 (R): HA 4.272 4.272 4.151 0.121 RESID 115 (R): C 175.792 175.792 176.628 -0.836 RESID 115 (R): CA 55.735 55.735 56.843 -1.108 RESID 115 (R): CB 30.586 30.586 30.640 -0.054 RESID 115 (R): H 8.016 8.016 7.525 0.491 RESID 116 (H): N 120.597 120.597 115.897 4.700 RESID 116 (H): CA 53.697 53.697 54.867 -1.170 RESID 116 (H): CB 29.299 29.299 27.720 1.579 RESID 116 (H): H 8.385 8.385 8.260 0.125 RESID 117 (P): HA 4.482 4.482 4.467 0.015 RESID 117 (P): C 177.090 177.090 176.529 0.561 RESID 117 (P): CA 63.177 63.177 63.291 -0.114 RESID 117 (P): CB 31.820 31.820 32.590 -0.770 RESID 118 (S): N 116.220 116.220 118.509 -2.289 RESID 118 (S): HA 4.465 4.465 4.651 -0.186 RESID 118 (S): C 174.287 174.287 174.187 0.100 RESID 118 (S): CA 58.110 58.110 57.921 0.189 RESID 118 (S): CB 63.750 63.750 64.677 -0.926 RESID 118 (S): H 8.487 8.487 8.339 0.148 RESID 119 (A): N 126.082 126.082 127.999 -1.917 RESID 119 (A): HA 4.439 4.439 4.447 -0.008 RESID 119 (A): C 176.879 176.879 178.511 -1.632 RESID 119 (A): CA 52.449 52.449 52.283 0.166 RESID 119 (A): CB 19.483 19.483 19.537 -0.054 RESID 119 (A): H 8.295 8.295 8.499 -0.204 N HA C CA CB H RESID 4 (G): 1.171 ----- 0.556 0.138 ----- -0.355 RESID 5 (V): -2.783 -0.234 0.833 0.390 -0.214 0.228 RESID 6 (E): -0.085 0.300 0.405 -0.546 0.277 -0.241 RESID 7 (G): 5.054 ----- 0.083 0.223 ----- 0.059 RESID 8 (R): -1.300 0.079 -0.043 0.190 1.473 -0.046 RESID 9 (N): 0.378 0.026 0.231 -0.751 0.633 -0.083 RESID 10 (R): 5.768 0.608 ----- -3.040 0.806 0.718 RESID 11 (P): ----- -0.073 0.386 -0.269 -0.315 ----- RESID 12 (S): 1.468 -0.233 0.218 0.140 -0.007 -0.150 RESID 13 (A): 2.934 -0.098 ----- -1.275 -0.483 0.342 RESID 14 (P): ----- ----- -0.092 -0.119 -0.145 ----- RESID 15 (L): -3.753 -0.163 -2.113 0.413 0.605 -0.352 RESID 16 (D): 1.206 0.321 -1.692 -4.517 1.256 -0.906 RESID 17 (S): 0.269 0.121 0.890 1.342 ----- 0.365 RESID 18 (Q): 2.421 0.113 0.713 -0.164 -0.038 -0.027 RESID 19 (A): 1.525 -0.249 1.194 0.226 0.909 0.107 RESID 20 (A): -2.223 0.155 -0.094 0.339 -0.099 0.987 RESID 21 (A): -1.791 0.149 0.384 0.018 -0.018 -0.142 RESID 22 (Q): 0.801 0.211 0.613 -0.247 -0.669 -0.340 RESID 23 (V): 1.652 0.330 0.197 0.102 -0.629 0.511 RESID 24 (A): -0.817 0.212 -0.902 0.424 -1.345 -0.049 RESID 25 (S): -1.519 -0.117 0.709 0.818 0.187 -0.504 RESID 26 (T): -0.212 0.377 -1.164 -0.349 0.126 0.121 RESID 27 (L): -1.166 -0.476 -0.547 0.313 0.786 -0.497 RESID 28 (Q): -4.326 -0.293 0.987 0.236 -0.820 0.375 RESID 29 (A): -3.624 -0.005 -1.757 -1.165 -0.112 -0.598 RESID 30 (L): -4.647 0.049 -1.115 -1.347 0.578 -0.424 RESID 31 (A): 0.740 -0.008 0.722 -1.240 -1.405 -0.120 RESID 32 (T): 5.407 0.726 ----- -4.111 2.002 0.356 RESID 33 (P): ----- 0.260 -0.690 1.048 -0.487 ----- RESID 34 (S): -1.063 -0.169 0.056 -0.052 -0.492 -0.011 RESID 35 (R): -0.665 -0.030 -0.295 1.891 -0.608 -0.241 RESID 36 (L): -3.280 -0.065 1.347 -0.148 0.744 0.010 RESID 37 (M): 1.053 -0.157 -1.118 2.118 1.055 -0.037 RESID 38 (I): -1.205 -0.261 -1.245 1.717 1.541 -0.602 RESID 39 (L): -4.536 -0.079 -0.376 -0.608 0.253 -0.172 RESID 40 (T): -8.863 0.006 0.625 -1.248 0.146 -0.454 RESID 41 (Q): 0.950 -0.070 -0.217 -1.103 -0.578 -0.188 RESID 42 (L): -2.910 ----- -1.294 -2.042 -0.495 -0.298 RESID 43 (R): 1.635 -0.191 -1.204 0.163 -0.769 -0.887 RESID 44 (N): -2.323 0.162 -0.871 -0.671 -0.576 -0.527 RESID 45 (G): 2.307 ----- ----- -0.517 ----- -0.155 RESID 46 (P): ----- ----- 2.634 -0.458 1.678 ----- RESID 47 (L): -1.756 0.043 ----- 0.618 5.744 0.191 RESID 48 (P): ----- ----- -0.645 -0.770 -0.313 ----- RESID 49 (V): 0.378 -0.152 -1.549 -0.795 0.337 0.602 RESID 50 (T): -2.231 0.096 0.487 -1.417 -0.270 -0.262 RESID 51 (D): -0.525 -0.284 -3.840 -0.309 0.905 -1.364 RESID 52 (L): 0.109 -0.085 -1.386 0.409 0.739 -0.257 RESID 53 (A): -2.473 -0.062 -0.135 0.131 -0.466 0.328 RESID 54 (E): -3.467 -0.030 0.616 0.426 -0.067 -0.163 RESID 55 (A): -1.009 -0.021 0.662 0.359 -1.070 0.100 RESID 56 (I): -9.320 ----- -0.316 -2.428 -0.858 -0.842 RESID 57 (G): 3.819 ----- 0.502 2.367 ----- -0.117 RESID 58 (M): -1.775 -0.060 -1.210 -2.762 5.906 -0.507 RESID 59 (E): 1.500 -0.023 2.074 0.026 -0.227 0.032 RESID 60 (Q): 4.345 0.186 0.499 1.782 0.640 0.294 RESID 61 (S): 0.920 ----- 1.040 0.466 ----- 0.685 RESID 62 (A): 0.630 0.143 1.194 -0.371 0.004 -0.709 RESID 63 (V): -0.073 ----- 0.733 0.460 -0.710 0.046 RESID 64 (S): 0.546 0.032 0.364 0.630 -0.103 0.751 RESID 65 (H): -0.598 0.025 0.441 0.104 -0.224 -0.109 RESID 66 (Q): -4.034 -0.001 0.684 -0.889 ----- -0.273 RESID 67 (L): -1.222 -0.005 -0.748 -0.112 0.108 0.004 RESID 68 (R): 0.164 0.053 0.167 -0.210 -0.537 -0.411 RESID 69 (V): -0.003 0.069 0.536 -0.198 0.263 -0.502 RESID 70 (L): -0.812 -0.000 0.200 0.314 0.680 0.384 RESID 71 (R): 2.130 -0.030 1.918 -0.877 0.072 0.340 RESID 72 (N): 4.593 ----- -0.809 0.285 -0.304 0.181 RESID 73 (L): -0.904 0.168 -1.168 -1.092 0.991 0.384 RESID 74 (G): 0.743 ----- -0.328 1.034 ----- -0.214 RESID 75 (L): -5.487 ----- 2.141 1.601 -0.168 0.048 RESID 76 (V): -0.742 -0.559 -0.308 -1.962 0.694 -0.268 RESID 77 (V): -0.301 0.755 -0.466 -0.524 ----- -0.143 RESID 78 (G): 0.786 ----- -0.609 0.473 ----- -0.124 RESID 79 (D): 2.147 0.035 -0.386 -0.688 -0.303 0.348 RESID 80 (R): -2.311 0.323 0.558 -0.431 -0.201 -0.104 RESID 81 (A): 0.346 0.045 0.928 -0.272 -1.299 -0.130 RESID 82 (G): 2.843 ----- 0.402 0.713 ----- -0.115 RESID 83 (R): 8.999 0.284 1.375 -0.066 0.756 0.176 RESID 84 (S): 1.459 ----- 0.047 0.009 -0.039 0.128 RESID 85 (I): 0.153 ----- 0.844 0.804 -1.503 -0.058 RESID 86 (V): -1.993 0.080 0.156 -1.067 -0.910 0.307 RESID 87 (Y): -2.032 -0.534 -1.793 -1.138 2.368 -0.193 RESID 88 (S): -5.063 0.529 1.496 -0.793 -1.001 -0.414 RESID 89 (L): -3.699 0.656 1.761 -0.261 -0.240 0.394 RESID 90 (Y): -4.009 0.421 ----- 0.641 ----- -0.738 RESID 93 (H): ----- ----- 0.355 ----- ----- ----- RESID 94 (V): 1.028 -0.176 -0.766 0.305 0.474 0.374 RESID 95 (A): -1.840 -0.156 -1.713 0.222 0.017 -0.680 RESID 96 (Q): -3.745 -0.013 -0.162 0.578 -0.464 0.039 RESID 97 (L): -0.520 -0.169 -0.598 0.991 -0.816 -0.183 RESID 98 (L): -1.247 -0.022 -0.667 -0.525 0.627 -0.452 RESID 99 (D): -0.771 -0.218 0.833 0.289 -0.781 0.148 RESID 100 (E): -1.720 -0.157 0.371 -1.178 -0.364 0.301 RESID 101 (A): -0.055 -0.126 0.347 0.150 -0.740 0.429 RESID 102 (I): 1.048 -0.138 -0.201 0.282 0.863 -0.206 RESID 103 (Y): 1.850 0.199 1.595 -0.468 -0.014 -0.064 RESID 104 (H): -2.574 -0.139 -1.367 1.280 -0.684 0.024 RESID 105 (S): 0.287 ----- 0.817 1.458 0.228 -0.069 RESID 106 (E): -1.167 0.084 -0.993 -0.575 -0.185 0.305 RESID 107 (H): -0.556 0.103 -0.451 -1.733 -1.975 0.014 RESID 108 (L): 2.240 -0.369 2.467 0.526 -1.382 -0.371 RESID 109 (H): -8.832 -0.716 0.084 -0.335 -3.140 -0.712 RESID 110 (L): -2.702 0.193 0.727 0.370 -0.173 -0.526 RESID 111 (G): 1.083 ----- -0.050 0.996 ----- 0.678 RESID 112 (L): -1.926 -0.114 0.665 0.829 -1.226 0.074 RESID 113 (S): -5.699 -0.005 0.496 0.397 -0.660 -0.326 RESID 114 (D): -1.068 -0.241 -0.455 0.593 -0.005 -0.277 RESID 115 (R): 0.778 0.121 -0.836 -1.108 -0.054 0.491 RESID 116 (H): 4.700 ----- ----- -1.170 1.579 0.125 RESID 117 (P): ----- 0.015 0.561 -0.114 -0.770 ----- RESID 118 (S): -2.289 -0.186 0.100 0.189 -0.926 0.148 RESID 119 (A): -1.917 -0.008 -1.632 0.166 -0.054 -0.204 DATA CS_STAT_INFO N RMS: 2.955 ppm Count: 107 Average Difference: 0.572 +/- 2.913 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 108 Average Difference: -0.030 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 108 Average Difference: -0.027 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 114 Average Difference: 0.144 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 101 Average Difference: -0.028 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 107 Average Difference: 0.070 +/- 0.397 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 175.426 -0.250 RESID 3 (H): CA 55.900 55.900 55.170 0.730 RESID 3 (H): CB 30.029 30.029 30.965 -0.936 RESID 4 (G): N 110.613 110.613 111.888 -1.275 RESID 4 (G): C 174.068 174.068 175.097 -1.029 RESID 4 (G): CA 45.141 45.141 44.893 0.248 RESID 4 (G): H 8.500 8.500 8.805 -0.305 RESID 5 (V): N 119.318 119.318 120.806 -1.488 RESID 5 (V): HA 4.128 4.128 3.995 0.133 RESID 5 (V): C 176.361 176.361 176.400 -0.039 RESID 5 (V): CA 61.987 61.987 63.035 -1.048 RESID 5 (V): CB 32.635 32.635 32.267 0.368 RESID 5 (V): H 8.094 8.094 7.978 0.116 RESID 6 (E): N 124.369 124.369 120.901 3.468 RESID 6 (E): HA 4.288 4.288 4.251 0.037 RESID 6 (E): C 177.012 177.012 176.226 0.786 RESID 6 (E): CA 56.699 56.699 56.405 0.294 RESID 6 (E): CB 30.029 30.029 30.531 -0.502 RESID 6 (E): H 8.545 8.545 7.845 0.700 RESID 7 (G): N 109.747 109.747 109.894 -0.147 RESID 7 (G): C 174.117 174.117 173.894 0.223 RESID 7 (G): CA 45.568 45.568 44.786 0.782 RESID 7 (G): H 8.352 8.352 8.289 0.063 RESID 8 (R): N 120.059 120.059 121.303 -1.244 RESID 8 (R): HA 4.342 4.342 4.085 0.257 RESID 8 (R): C 176.016 176.016 174.417 1.599 RESID 8 (R): CA 55.833 55.833 56.243 -0.410 RESID 8 (R): CB 30.444 30.444 30.091 0.353 RESID 8 (R): H 8.084 8.084 8.371 -0.287 RESID 9 (N): N 119.379 119.379 119.812 -0.433 RESID 9 (N): HA 4.332 4.332 4.775 -0.443 RESID 9 (N): C 174.667 174.667 174.331 0.336 RESID 9 (N): CA 53.441 53.441 52.472 0.969 RESID 9 (N): CB 38.480 38.480 39.794 -1.314 RESID 9 (N): H 8.411 8.411 8.059 0.352 RESID 10 (R): N 121.700 121.700 118.872 2.828 RESID 10 (R): HA 4.649 4.649 4.197 0.452 RESID 10 (R): CA 53.147 53.147 56.025 -2.878 RESID 10 (R): CB 30.197 30.197 28.056 2.141 RESID 10 (R): H 8.138 8.138 8.364 -0.226 RESID 11 (P): HA 4.443 4.443 4.541 -0.098 RESID 11 (P): C 176.815 176.815 176.264 0.551 RESID 11 (P): CA 63.177 63.177 62.848 0.329 RESID 11 (P): CB 31.820 31.820 32.597 -0.777 RESID 12 (S): N 116.291 116.291 116.769 -0.478 RESID 12 (S): HA 4.418 4.418 4.668 -0.250 RESID 12 (S): C 173.702 173.702 173.111 0.591 RESID 12 (S): CA 58.031 58.031 58.438 -0.407 RESID 12 (S): CB 64.032 64.032 64.012 0.020 RESID 12 (S): H 8.325 8.325 8.252 0.073 RESID 13 (A): N 126.862 126.862 129.098 -2.236 RESID 13 (A): HA 4.388 4.388 4.344 0.044 RESID 13 (A): CA 50.458 50.458 52.571 -2.113 RESID 13 (A): CB 18.257 18.257 18.039 0.218 RESID 13 (A): H 8.166 8.166 8.449 -0.283 RESID 14 (P): C 176.368 176.368 176.639 -0.271 RESID 14 (P): CA 62.937 62.937 62.702 0.235 RESID 14 (P): CB 32.022 32.022 32.001 0.021 RESID 15 (L): N 120.969 120.969 119.845 1.124 RESID 15 (L): HA 4.258 4.258 4.198 0.060 RESID 15 (L): C 176.124 176.124 178.319 -2.195 RESID 15 (L): CA 54.527 54.527 54.712 -0.185 RESID 15 (L): CB 43.418 43.418 42.386 1.032 RESID 15 (L): H 7.875 7.875 8.274 -0.399 RESID 16 (D): N 121.780 121.780 121.708 0.072 RESID 16 (D): HA 4.593 4.593 4.264 0.329 RESID 16 (D): C 176.208 176.208 177.636 -1.428 RESID 16 (D): CA 52.468 52.468 57.153 -4.685 RESID 16 (D): CB 41.629 41.629 40.423 1.206 RESID 16 (D): H 7.850 7.850 8.870 -1.020 RESID 17 (S): N 114.435 114.435 114.956 -0.521 RESID 17 (S): HA 4.120 4.120 4.074 0.046 RESID 17 (S): C 177.207 177.207 176.461 0.746 RESID 17 (S): CA 62.322 62.322 61.269 1.053 RESID 17 (S): H 8.658 8.658 8.179 0.479 RESID 18 (Q): N 122.403 122.403 120.293 2.110 RESID 18 (Q): HA 4.197 4.197 4.078 0.119 RESID 18 (Q): C 178.715 178.715 178.359 0.356 RESID 18 (Q): CA 58.113 58.113 58.358 -0.244 RESID 18 (Q): CB 28.040 28.040 28.011 0.029 RESID 18 (Q): H 8.140 8.140 8.138 0.002 RESID 19 (A): N 124.743 124.743 122.044 2.699 RESID 19 (A): HA 4.176 4.176 4.100 0.076 RESID 19 (A): C 180.616 180.616 179.480 1.136 RESID 19 (A): CA 54.605 54.605 54.561 0.044 RESID 19 (A): CB 19.028 19.028 17.948 1.080 RESID 19 (A): H 8.455 8.455 8.268 0.187 RESID 20 (A): N 119.089 119.089 121.483 -2.394 RESID 20 (A): HA 4.179 4.179 4.042 0.137 RESID 20 (A): C 179.239 179.239 179.382 -0.143 RESID 20 (A): CA 55.271 55.271 54.903 0.368 RESID 20 (A): CB 18.192 18.192 18.355 -0.163 RESID 20 (A): H 8.993 8.993 8.173 0.820 RESID 21 (A): N 119.226 119.226 121.153 -1.927 RESID 21 (A): HA 4.060 4.060 3.945 0.115 RESID 21 (A): C 180.230 180.230 179.587 0.643 RESID 21 (A): CA 55.143 55.143 55.070 0.073 RESID 21 (A): CB 18.028 18.028 18.087 -0.059 RESID 21 (A): H 7.724 7.724 7.986 -0.262 RESID 22 (Q): N 119.310 119.310 118.517 0.793 RESID 22 (Q): HA 4.129 4.129 4.014 0.115 RESID 22 (Q): C 179.319 179.319 178.460 0.859 RESID 22 (Q): CA 58.762 58.762 58.591 0.171 RESID 22 (Q): CB 28.029 28.029 28.351 -0.322 RESID 22 (Q): H 7.638 7.638 8.013 -0.375 RESID 23 (V): N 121.565 121.565 119.578 1.987 RESID 23 (V): HA 3.966 3.966 3.616 0.350 RESID 23 (V): C 178.026 178.026 177.630 0.396 RESID 23 (V): CA 66.142 66.142 66.123 0.019 RESID 23 (V): CB 30.966 30.966 31.534 -0.568 RESID 23 (V): H 8.442 8.442 7.893 0.549 RESID 24 (A): N 121.400 121.400 122.292 -0.892 RESID 24 (A): HA 4.096 4.096 3.840 0.256 RESID 24 (A): C 178.758 178.758 179.596 -0.838 RESID 24 (A): CA 55.915 55.915 55.503 0.412 RESID 24 (A): CB 16.650 16.650 17.869 -1.219 RESID 24 (A): H 8.495 8.495 8.314 0.181 RESID 25 (S): N 112.138 112.138 113.368 -1.230 RESID 25 (S): HA 4.093 4.093 4.079 0.014 RESID 25 (S): C 177.271 177.271 176.712 0.559 RESID 25 (S): CA 62.166 62.166 61.279 0.887 RESID 25 (S): CB 63.032 63.032 63.060 -0.028 RESID 25 (S): H 7.936 7.936 8.196 -0.260 RESID 26 (T): N 119.701 119.701 119.466 0.235 RESID 26 (T): HA 4.380 4.380 4.012 0.368 RESID 26 (T): C 175.456 175.456 176.680 -1.224 RESID 26 (T): CA 67.129 67.129 66.783 0.346 RESID 26 (T): CB 68.800 68.800 68.704 0.096 RESID 26 (T): H 7.775 7.775 7.617 0.158 RESID 27 (L): N 119.270 119.270 120.604 -1.334 RESID 27 (L): HA 3.563 3.563 4.064 -0.501 RESID 27 (L): C 178.390 178.390 179.200 -0.810 RESID 27 (L): CA 57.669 57.669 57.263 0.406 RESID 27 (L): CB 42.030 42.030 41.324 0.706 RESID 27 (L): H 8.006 8.006 8.672 -0.666 RESID 28 (Q): N 115.843 115.843 120.109 -4.266 RESID 28 (Q): HA 3.804 3.804 4.056 -0.252 RESID 28 (Q): C 178.657 178.657 177.917 0.740 RESID 28 (Q): CA 58.712 58.712 58.976 -0.264 RESID 28 (Q): CB 28.029 28.029 28.854 -0.825 RESID 28 (Q): H 8.485 8.485 8.173 0.312 RESID 29 (A): N 118.779 118.779 123.033 -4.254 RESID 29 (A): HA 4.008 4.008 4.013 -0.005 RESID 29 (A): C 178.259 178.259 179.955 -1.696 RESID 29 (A): CA 53.962 53.962 55.090 -1.127 RESID 29 (A): CB 18.738 18.738 18.416 0.323 RESID 29 (A): H 7.432 7.432 8.116 -0.684 RESID 30 (L): N 113.442 113.442 118.058 -4.616 RESID 30 (L): HA 3.996 3.996 3.976 0.020 RESID 30 (L): C 175.924 175.924 180.096 -4.172 RESID 30 (L): CA 55.564 55.564 57.794 -2.230 RESID 30 (L): CB 42.266 42.266 40.271 1.995 RESID 30 (L): H 7.311 7.311 7.884 -0.573 RESID 31 (A): N 119.563 119.563 121.291 -1.728 RESID 31 (A): HA 4.172 4.172 4.009 0.163 RESID 31 (A): C 176.316 176.316 177.289 -0.973 RESID 31 (A): CA 51.656 51.656 54.854 -3.198 RESID 31 (A): CB 18.077 18.077 18.219 -0.142 RESID 31 (A): H 7.223 7.223 7.514 -0.291 RESID 32 (T): N 114.613 114.613 111.205 3.408 RESID 32 (T): HA 4.950 4.950 4.103 0.847 RESID 32 (T): CA 58.129 58.129 62.037 -3.908 RESID 32 (T): CB 69.098 69.098 67.934 1.164 RESID 32 (T): H 8.399 8.399 7.808 0.591 RESID 33 (P): HA 4.438 4.438 4.122 0.316 RESID 33 (P): C 178.207 178.207 178.808 -0.601 RESID 33 (P): CA 66.905 66.905 66.202 0.703 RESID 33 (P): CB 31.264 31.264 31.753 -0.489 RESID 34 (S): N 110.767 110.767 112.194 -1.427 RESID 34 (S): HA 4.026 4.026 4.158 -0.132 RESID 34 (S): C 176.742 176.742 176.496 0.246 RESID 34 (S): CA 61.782 61.782 61.521 0.261 RESID 34 (S): CB 62.432 62.432 62.719 -0.287 RESID 34 (S): H 8.407 8.407 8.421 -0.014 RESID 35 (R): N 120.135 120.135 121.591 -1.456 RESID 35 (R): HA 4.054 4.054 4.092 -0.038 RESID 35 (R): C 178.283 178.283 178.583 -0.300 RESID 35 (R): CA 60.532 60.532 59.125 1.407 RESID 35 (R): CB 28.953 28.953 29.863 -0.911 RESID 35 (R): H 7.341 7.341 7.381 -0.040 RESID 36 (L): N 118.454 118.454 120.269 -1.815 RESID 36 (L): HA 4.054 4.054 3.876 0.178 RESID 36 (L): C 180.643 180.643 178.966 1.677 RESID 36 (L): CA 57.809 57.809 58.152 -0.343 RESID 36 (L): CB 41.778 41.778 41.780 -0.002 RESID 36 (L): H 8.226 8.226 8.122 0.104 RESID 37 (M): N 121.073 121.073 119.687 1.386 RESID 37 (M): HA 3.928 3.928 4.044 -0.116 RESID 37 (M): C 177.671 177.671 178.898 -1.227 RESID 37 (M): CA 60.613 60.613 59.108 1.505 RESID 37 (M): CB 33.128 33.128 32.775 0.353 RESID 37 (M): H 8.447 8.447 8.019 0.428 RESID 38 (I): N 118.239 118.239 119.999 -1.760 RESID 38 (I): HA 3.440 3.440 3.620 -0.180 RESID 38 (I): C 177.092 177.092 178.027 -0.935 RESID 38 (I): CA 65.675 65.675 65.284 0.391 RESID 38 (I): CB 38.255 38.255 37.696 0.559 RESID 38 (I): H 7.763 7.763 7.969 -0.206 RESID 39 (L): N 116.073 116.073 120.449 -4.376 RESID 39 (L): HA 3.826 3.826 4.016 -0.190 RESID 39 (L): C 178.941 178.941 179.573 -0.632 RESID 39 (L): CA 58.031 58.031 58.373 -0.342 RESID 39 (L): CB 41.780 41.780 40.806 0.974 RESID 39 (L): H 8.538 8.538 8.713 -0.175 RESID 40 (T): N 106.678 106.678 111.971 -5.293 RESID 40 (T): HA 3.932 3.932 3.870 0.062 RESID 40 (T): C 177.747 177.747 177.012 0.735 RESID 40 (T): CA 65.536 65.536 66.390 -0.854 RESID 40 (T): CB 68.360 68.360 68.431 -0.071 RESID 40 (T): H 8.086 8.086 8.600 -0.514 RESID 41 (Q): N 122.344 122.344 122.134 0.210 RESID 41 (Q): HA 4.006 4.006 4.117 -0.111 RESID 41 (Q): C 178.348 178.348 178.837 -0.489 RESID 41 (Q): CA 57.925 57.925 58.406 -0.481 RESID 41 (Q): CB 27.520 27.520 28.277 -0.757 RESID 41 (Q): H 7.593 7.593 7.652 -0.059 RESID 42 (L): N 116.302 116.302 120.585 -4.283 RESID 42 (L): C 178.418 178.418 179.523 -1.105 RESID 42 (L): CA 55.531 55.531 57.232 -1.701 RESID 42 (L): CB 41.349 41.349 41.676 -0.327 RESID 42 (L): H 7.570 7.570 8.002 -0.432 RESID 43 (R): N 119.954 119.954 118.872 1.082 RESID 43 (R): HA 3.915 3.915 3.845 0.070 RESID 43 (R): C 177.205 177.205 178.186 -0.981 RESID 43 (R): CA 58.704 58.704 59.449 -0.745 RESID 43 (R): CB 29.443 29.443 30.046 -0.603 RESID 43 (R): H 7.612 7.612 8.169 -0.557 RESID 44 (N): N 114.682 114.682 116.273 -1.591 RESID 44 (N): HA 4.760 4.760 4.600 0.160 RESID 44 (N): C 174.507 174.507 175.589 -1.082 RESID 44 (N): CA 53.953 53.953 54.593 -0.639 RESID 44 (N): CB 39.030 39.030 39.181 -0.151 RESID 44 (N): H 7.567 7.567 7.837 -0.270 RESID 45 (G): N 109.113 109.113 105.957 3.156 RESID 45 (G): CA 44.268 44.268 44.692 -0.424 RESID 45 (G): H 7.361 7.361 7.689 -0.328 RESID 46 (P): C 178.412 178.412 176.282 2.130 RESID 46 (P): CA 62.580 62.580 62.996 -0.416 RESID 46 (P): CB 33.129 33.129 32.136 0.993 RESID 47 (L): N 120.363 120.363 119.616 0.747 RESID 47 (L): HA 5.031 5.031 4.891 0.140 RESID 47 (L): CA 52.550 52.550 51.880 0.670 RESID 47 (L): CB 48.210 48.210 41.510 6.700 RESID 47 (L): H 8.252 8.252 7.995 0.257 RESID 48 (P): C 177.313 177.313 178.546 -1.233 RESID 48 (P): CA 61.835 61.835 62.204 -0.369 RESID 48 (P): CB 32.383 32.383 32.348 0.035 RESID 49 (V): N 119.384 119.384 118.106 1.278 RESID 49 (V): HA 3.607 3.607 3.675 -0.068 RESID 49 (V): C 176.710 176.710 177.387 -0.677 RESID 49 (V): CA 66.188 66.188 66.004 0.184 RESID 49 (V): CB 31.581 31.581 31.671 -0.090 RESID 49 (V): H 9.074 9.074 8.782 0.292 RESID 50 (T): N 111.293 111.293 116.200 -4.907 RESID 50 (T): HA 4.181 4.181 3.941 0.240 RESID 50 (T): C 176.717 176.717 176.275 0.442 RESID 50 (T): CA 65.063 65.063 67.883 -2.820 RESID 50 (T): CB 68.032 68.032 67.971 0.061 RESID 50 (T): H 7.848 7.848 8.061 -0.213 RESID 51 (D): N 120.138 120.138 122.395 -2.257 RESID 51 (D): HA 4.205 4.205 4.383 -0.178 RESID 51 (D): C 174.723 174.723 178.719 -3.996 RESID 51 (D): CA 56.781 56.781 57.523 -0.742 RESID 51 (D): CB 41.111 41.111 40.168 0.943 RESID 51 (D): H 7.108 7.108 8.498 -1.390 RESID 52 (L): N 121.089 121.089 120.184 0.905 RESID 52 (L): HA 3.985 3.985 3.978 0.007 RESID 52 (L): C 177.089 177.089 178.482 -1.393 RESID 52 (L): CA 58.161 58.161 57.588 0.573 RESID 52 (L): CB 41.780 41.780 41.765 0.015 RESID 52 (L): H 7.943 7.943 7.814 0.129 RESID 53 (A): N 119.237 119.237 121.246 -2.009 RESID 53 (A): HA 3.872 3.872 3.915 -0.043 RESID 53 (A): C 179.466 179.466 179.393 0.073 RESID 53 (A): CA 55.663 55.663 55.026 0.637 RESID 53 (A): CB 17.619 17.619 17.953 -0.334 RESID 53 (A): H 8.480 8.480 8.106 0.374 RESID 54 (E): N 115.655 115.655 119.270 -3.615 RESID 54 (E): HA 4.054 4.054 4.010 0.044 RESID 54 (E): C 179.073 179.073 178.242 0.831 RESID 54 (E): CA 58.827 58.827 59.004 -0.177 RESID 54 (E): CB 29.400 29.400 29.519 -0.119 RESID 54 (E): H 7.705 7.705 8.146 -0.441 RESID 55 (A): N 120.276 120.276 121.071 -0.795 RESID 55 (A): HA 4.137 4.137 4.187 -0.050 RESID 55 (A): C 179.771 179.771 178.664 1.107 RESID 55 (A): CA 54.661 54.661 54.306 0.355 RESID 55 (A): CB 18.235 18.235 19.114 -0.879 RESID 55 (A): H 7.928 7.928 7.626 0.302 RESID 56 (I): N 107.195 107.195 117.081 -9.886 RESID 56 (I): C 176.053 176.053 177.122 -1.069 RESID 56 (I): CA 60.551 60.551 62.917 -2.366 RESID 56 (I): CB 38.497 38.497 39.150 -0.653 RESID 56 (I): H 7.507 7.507 7.469 0.038 RESID 57 (G): N 111.108 111.108 107.059 4.049 RESID 57 (G): C 174.421 174.421 173.904 0.517 RESID 57 (G): CA 46.960 46.960 45.028 1.932 RESID 57 (G): H 7.757 7.757 8.261 -0.504 RESID 58 (M): N 118.089 118.089 117.081 1.008 RESID 58 (M): HA 3.933 3.933 4.069 -0.136 RESID 58 (M): C 174.157 174.157 175.106 -0.949 RESID 58 (M): CA 54.091 54.091 56.368 -2.277 RESID 58 (M): CB 38.062 38.062 30.788 7.274 RESID 58 (M): H 7.659 7.659 7.825 -0.166 RESID 59 (E): N 121.656 121.656 118.740 2.916 RESID 59 (E): HA 4.340 4.340 4.424 -0.084 RESID 59 (E): C 178.355 178.355 176.799 1.556 RESID 59 (E): CA 56.643 56.643 56.217 0.426 RESID 59 (E): CB 30.029 30.029 30.142 -0.113 RESID 59 (E): H 8.523 8.523 8.449 0.074 RESID 60 (Q): N 123.686 123.686 120.385 3.301 RESID 60 (Q): HA 4.214 4.214 3.952 0.262 RESID 60 (Q): C 177.961 177.961 177.697 0.264 RESID 60 (Q): CA 60.616 60.616 58.774 1.842 RESID 60 (Q): CB 29.015 29.015 27.968 1.047 RESID 60 (Q): H 9.009 9.009 8.509 0.500 RESID 61 (S): N 115.101 115.101 115.791 -0.690 RESID 61 (S): C 176.801 176.801 175.945 0.856 RESID 61 (S): CA 61.213 61.213 60.736 0.477 RESID 61 (S): H 8.964 8.964 8.346 0.618 RESID 62 (A): N 126.069 126.069 123.493 2.576 RESID 62 (A): HA 4.351 4.351 4.219 0.132 RESID 62 (A): C 180.635 180.635 179.744 0.891 RESID 62 (A): CA 54.258 54.258 54.797 -0.539 RESID 62 (A): CB 18.623 18.623 18.029 0.594 RESID 62 (A): H 7.103 7.103 7.578 -0.475 RESID 63 (V): N 119.252 119.252 119.053 0.199 RESID 63 (V): C 177.842 177.842 177.817 0.025 RESID 63 (V): CA 66.798 66.798 66.391 0.407 RESID 63 (V): CB 31.264 31.264 30.882 0.382 RESID 63 (V): H 7.971 7.971 7.481 0.489 RESID 64 (S): N 115.494 115.494 115.923 -0.429 RESID 64 (S): HA 4.034 4.034 4.020 0.014 RESID 64 (S): C 176.835 176.835 176.789 0.046 RESID 64 (S): CA 62.400 62.400 62.180 0.220 RESID 64 (S): CB 62.752 62.752 62.932 -0.180 RESID 64 (S): H 8.743 8.743 8.104 0.639 RESID 65 (H): N 120.010 120.010 121.479 -1.469 RESID 65 (H): HA 4.360 4.360 4.297 0.063 RESID 65 (H): C 177.731 177.731 177.619 0.112 RESID 65 (H): CA 59.998 59.998 59.526 0.472 RESID 65 (H): CB 29.934 29.934 29.785 0.149 RESID 65 (H): H 7.804 7.804 8.126 -0.322 RESID 66 (Q): N 115.590 115.590 118.458 -2.868 RESID 66 (Q): HA 4.035 4.035 3.778 0.257 RESID 66 (Q): C 179.055 179.055 178.481 0.574 RESID 66 (Q): CA 57.530 57.530 58.758 -1.228 RESID 66 (Q): H 7.751 7.751 7.892 -0.141 RESID 67 (L): N 118.746 118.746 121.364 -2.618 RESID 67 (L): HA 3.947 3.947 3.960 -0.013 RESID 67 (L): C 178.334 178.334 178.483 -0.149 RESID 67 (L): CA 57.846 57.846 58.393 -0.547 RESID 67 (L): CB 41.103 41.103 41.902 -0.799 RESID 67 (L): H 8.648 8.648 8.485 0.163 RESID 68 (R): N 119.610 119.610 118.835 0.775 RESID 68 (R): HA 3.943 3.943 3.951 -0.008 RESID 68 (R): C 178.807 178.807 178.778 0.029 RESID 68 (R): CA 59.377 59.377 59.675 -0.298 RESID 68 (R): CB 29.475 29.475 30.030 -0.555 RESID 68 (R): H 7.607 7.607 7.956 -0.349 RESID 69 (V): N 119.719 119.719 120.113 -0.394 RESID 69 (V): HA 3.633 3.633 3.639 -0.006 RESID 69 (V): C 178.690 178.690 178.043 0.647 RESID 69 (V): CA 66.454 66.454 66.368 0.086 RESID 69 (V): CB 31.779 31.779 31.205 0.574 RESID 69 (V): H 7.259 7.259 7.639 -0.380 RESID 70 (L): N 117.532 117.532 119.626 -2.094 RESID 70 (L): HA 3.948 3.948 3.881 0.067 RESID 70 (L): C 179.144 179.144 178.773 0.371 RESID 70 (L): CA 57.750 57.750 58.197 -0.446 RESID 70 (L): CB 41.860 41.860 41.486 0.374 RESID 70 (L): H 8.375 8.375 8.304 0.071 RESID 71 (R): N 122.498 122.498 119.516 2.982 RESID 71 (R): HA 3.931 3.931 3.905 0.026 RESID 71 (R): C 180.499 180.499 178.724 1.775 RESID 71 (R): CA 58.777 58.777 59.524 -0.747 RESID 71 (R): CB 30.155 30.155 30.048 0.107 RESID 71 (R): H 8.822 8.822 8.601 0.221 RESID 72 (N): N 121.816 121.816 117.231 4.585 RESID 72 (N): C 177.170 177.170 177.923 -0.753 RESID 72 (N): CA 55.777 55.777 55.511 0.266 RESID 72 (N): CB 37.734 37.734 38.128 -0.394 RESID 72 (N): H 8.144 8.144 7.848 0.296 RESID 73 (L): N 117.044 117.044 118.198 -1.154 RESID 73 (L): HA 4.345 4.345 4.169 0.176 RESID 73 (L): C 176.984 176.984 178.038 -1.054 RESID 73 (L): CA 55.125 55.125 56.172 -1.047 RESID 73 (L): CB 43.269 43.269 42.403 0.866 RESID 73 (L): H 7.804 7.804 7.526 0.278 RESID 74 (G): N 106.621 106.621 106.723 -0.102 RESID 74 (G): C 173.266 173.266 173.338 -0.072 RESID 74 (G): CA 46.022 46.022 44.946 1.076 RESID 74 (G): H 7.851 7.851 8.270 -0.419 RESID 75 (L): N 114.582 114.582 121.753 -7.171 RESID 75 (L): C 177.562 177.562 174.998 2.564 RESID 75 (L): CA 56.031 56.031 55.651 0.380 RESID 75 (L): CB 44.444 44.444 44.008 0.436 RESID 75 (L): H 7.808 7.808 8.024 -0.216 RESID 76 (V): N 110.980 110.980 112.724 -1.744 RESID 76 (V): HA 4.527 4.527 4.682 -0.155 RESID 76 (V): C 173.922 173.922 174.061 -0.139 RESID 76 (V): CA 57.943 57.943 60.111 -2.168 RESID 76 (V): CB 36.029 36.029 35.155 0.874 RESID 76 (V): H 7.079 7.079 7.298 -0.219 RESID 77 (V): N 118.619 118.619 120.087 -1.468 RESID 77 (V): HA 5.302 5.302 4.653 0.649 RESID 77 (V): C 174.041 174.041 174.880 -0.839 RESID 77 (V): CA 59.999 59.999 60.275 -0.276 RESID 77 (V): H 9.024 9.024 8.953 0.071 RESID 78 (G): N 109.451 109.451 108.509 0.942 RESID 78 (G): C 172.225 172.225 172.376 -0.151 RESID 78 (G): CA 44.462 44.462 45.448 -0.986 RESID 78 (G): H 8.265 8.265 8.238 0.027 RESID 79 (D): N 122.826 122.826 121.413 1.413 RESID 79 (D): HA 4.746 4.746 4.902 -0.156 RESID 79 (D): C 174.817 174.817 175.603 -0.786 RESID 79 (D): CA 53.111 53.111 52.110 1.001 RESID 79 (D): CB 43.655 43.655 43.512 0.143 RESID 79 (D): H 8.479 8.479 8.312 0.167 RESID 80 (R): N 122.613 122.613 123.624 -1.011 RESID 80 (R): HA 4.412 4.412 4.163 0.249 RESID 80 (R): C 175.546 175.546 175.715 -0.169 RESID 80 (R): CA 56.318 56.318 56.725 -0.407 RESID 80 (R): CB 30.376 30.376 31.316 -0.940 RESID 80 (R): H 8.580 8.580 8.645 -0.065 RESID 81 (A): N 129.263 129.263 124.295 4.968 RESID 81 (A): HA 4.452 4.452 4.487 -0.035 RESID 81 (A): C 177.126 177.126 176.831 0.295 RESID 81 (A): CA 51.620 51.620 52.120 -0.500 RESID 81 (A): CB 19.260 19.260 20.156 -0.896 RESID 81 (A): H 8.396 8.396 8.526 -0.130 RESID 82 (G): N 112.739 112.739 114.335 -1.596 RESID 82 (G): C 174.856 174.856 174.638 0.218 RESID 82 (G): CA 46.392 46.392 46.005 0.387 RESID 82 (G): H 8.641 8.641 8.445 0.196 RESID 83 (R): N 124.780 124.780 122.194 2.586 RESID 83 (R): HA 4.323 4.323 4.604 -0.281 RESID 83 (R): C 176.339 176.339 175.642 0.697 RESID 83 (R): CA 56.690 56.690 55.791 0.898 RESID 83 (R): CB 30.221 30.221 30.497 -0.276 RESID 83 (R): H 8.728 8.728 8.556 0.172 RESID 84 (S): N 114.678 114.678 115.073 -0.395 RESID 84 (S): C 172.869 172.869 172.333 0.536 RESID 84 (S): CA 56.834 56.834 56.941 -0.107 RESID 84 (S): CB 65.191 65.191 67.023 -1.832 RESID 84 (S): H 7.821 7.821 7.733 0.088 RESID 85 (I): N 122.996 122.996 117.345 5.651 RESID 85 (I): C 175.521 175.521 173.806 1.715 RESID 85 (I): CA 60.235 60.235 59.513 0.723 RESID 85 (I): CB 38.136 38.136 41.744 -3.608 RESID 85 (I): H 8.232 8.232 8.298 -0.066 RESID 86 (V): N 121.845 121.845 120.319 1.526 RESID 86 (V): HA 4.310 4.310 4.190 0.120 RESID 86 (V): C 174.818 174.818 174.436 0.382 RESID 86 (V): CA 59.738 59.738 60.508 -0.770 RESID 86 (V): CB 34.221 34.221 34.770 -0.549 RESID 86 (V): H 8.495 8.495 8.415 0.080 RESID 87 (Y): N 125.020 125.020 126.288 -1.268 RESID 87 (Y): HA 4.319 4.319 5.196 -0.877 RESID 87 (Y): C 173.808 173.808 175.548 -1.740 RESID 87 (Y): CA 57.465 57.465 56.538 0.927 RESID 87 (Y): CB 41.480 41.480 40.506 0.974 RESID 87 (Y): H 8.488 8.488 8.807 -0.319 RESID 88 (S): N 110.681 110.681 114.975 -4.294 RESID 88 (S): HA 5.414 5.414 4.846 0.568 RESID 88 (S): C 174.693 174.693 173.021 1.672 RESID 88 (S): CA 56.113 56.113 56.959 -0.847 RESID 88 (S): CB 66.309 66.309 67.119 -0.810 RESID 88 (S): H 8.718 8.718 9.020 -0.302 RESID 89 (L): N 119.612 119.612 122.272 -2.660 RESID 89 (L): HA 4.927 4.927 4.405 0.522 RESID 89 (L): C 179.031 179.031 177.120 1.911 RESID 89 (L): CA 55.325 55.325 54.729 0.596 RESID 89 (L): CB 41.720 41.720 42.554 -0.834 RESID 89 (L): H 9.034 9.034 8.476 0.558 RESID 90 (Y): N 120.540 120.540 124.999 -4.459 RESID 90 (Y): HA 4.622 4.622 4.163 0.459 RESID 90 (Y): CA 61.712 61.712 60.417 1.295 RESID 90 (Y): H 8.075 8.075 8.783 -0.708 RESID 93 (H): C 177.850 177.850 177.730 0.120 RESID 94 (V): N 120.211 120.211 118.327 1.884 RESID 94 (V): HA 3.501 3.501 3.681 -0.180 RESID 94 (V): C 176.785 176.785 177.504 -0.719 RESID 94 (V): CA 66.666 66.666 66.593 0.073 RESID 94 (V): CB 31.637 31.637 31.175 0.462 RESID 94 (V): H 8.164 8.164 7.995 0.169 RESID 95 (A): N 119.221 119.221 120.806 -1.585 RESID 95 (A): HA 3.790 3.790 3.939 -0.149 RESID 95 (A): C 177.979 177.979 180.040 -2.061 RESID 95 (A): CA 55.479 55.479 55.163 0.316 RESID 95 (A): CB 18.110 18.110 18.195 -0.085 RESID 95 (A): H 6.942 6.942 8.055 -1.113 RESID 96 (Q): N 115.416 115.416 118.639 -3.223 RESID 96 (Q): HA 4.035 4.035 3.981 0.054 RESID 96 (Q): C 177.993 177.993 178.507 -0.514 RESID 96 (Q): CA 58.842 58.842 58.713 0.129 RESID 96 (Q): CB 28.029 28.029 28.682 -0.653 RESID 96 (Q): H 7.795 7.795 8.179 -0.384 RESID 97 (L): N 120.758 120.758 121.914 -1.156 RESID 97 (L): HA 3.849 3.849 4.078 -0.229 RESID 97 (L): C 177.974 177.974 178.713 -0.739 RESID 97 (L): CA 59.282 59.282 58.094 1.188 RESID 97 (L): CB 41.046 41.046 42.000 -0.954 RESID 97 (L): H 8.197 8.197 7.955 0.242 RESID 98 (L): N 117.567 117.567 118.904 -1.337 RESID 98 (L): HA 3.830 3.830 3.872 -0.042 RESID 98 (L): C 178.219 178.219 178.887 -0.668 RESID 98 (L): CA 57.730 57.730 58.251 -0.521 RESID 98 (L): CB 41.862 41.862 41.117 0.745 RESID 98 (L): H 7.660 7.660 8.235 -0.575 RESID 99 (D): N 118.607 118.607 119.864 -1.257 RESID 99 (D): HA 4.109 4.109 4.343 -0.234 RESID 99 (D): C 179.382 179.382 178.779 0.603 RESID 99 (D): CA 58.035 58.035 57.749 0.286 RESID 99 (D): CB 39.839 39.839 40.558 -0.719 RESID 99 (D): H 8.295 8.295 8.196 0.099 RESID 100 (E): N 117.542 117.542 119.865 -2.323 RESID 100 (E): HA 3.849 3.849 4.109 -0.260 RESID 100 (E): C 179.389 179.389 178.914 0.475 RESID 100 (E): CA 58.023 58.023 59.345 -1.322 RESID 100 (E): CB 29.029 29.029 29.755 -0.726 RESID 100 (E): H 8.334 8.334 7.947 0.387 RESID 101 (A): N 122.890 122.890 123.420 -0.530 RESID 101 (A): HA 3.998 3.998 4.152 -0.154 RESID 101 (A): C 180.184 180.184 180.079 0.105 RESID 101 (A): CA 55.520 55.520 55.465 0.055 RESID 101 (A): CB 17.619 17.619 18.285 -0.666 RESID 101 (A): H 8.550 8.550 8.201 0.349 RESID 102 (I): N 119.952 119.952 118.683 1.269 RESID 102 (I): HA 3.589 3.589 3.757 -0.168 RESID 102 (I): C 178.114 178.114 177.756 0.358 RESID 102 (I): CA 65.376 65.376 64.876 0.500 RESID 102 (I): CB 38.029 38.029 36.996 1.033 RESID 102 (I): H 8.493 8.493 8.586 -0.093 RESID 103 (Y): N 120.625 120.625 121.779 -1.154 RESID 103 (Y): HA 4.171 4.171 4.053 0.118 RESID 103 (Y): C 179.772 179.772 177.448 2.324 RESID 103 (Y): CA 60.724 60.724 62.269 -1.545 RESID 103 (Y): CB 37.500 37.500 38.293 -0.793 RESID 103 (Y): H 8.520 8.520 8.381 0.139 RESID 104 (H): N 117.456 117.456 118.875 -1.419 RESID 104 (H): HA 4.425 4.425 4.203 0.222 RESID 104 (H): C 176.377 176.377 177.725 -1.348 RESID 104 (H): CA 60.043 60.043 58.961 1.082 RESID 104 (H): CB 29.029 29.029 29.655 -0.626 RESID 104 (H): H 8.622 8.622 9.105 -0.483 RESID 105 (S): N 113.596 113.596 114.831 -1.235 RESID 105 (S): C 176.712 176.712 176.110 0.602 RESID 105 (S): CA 61.852 61.852 61.079 0.773 RESID 105 (S): CB 63.550 63.550 63.078 0.472 RESID 105 (S): H 7.900 7.900 8.276 -0.376 RESID 106 (E): N 119.022 119.022 121.165 -2.143 RESID 106 (E): HA 4.013 4.013 3.974 0.039 RESID 106 (E): C 177.902 177.902 177.897 0.005 RESID 106 (E): CA 58.031 58.031 58.458 -0.427 RESID 106 (E): CB 29.279 29.279 30.017 -0.738 RESID 106 (E): H 8.181 8.181 7.756 0.425 RESID 107 (H): N 116.482 116.482 116.858 -0.376 RESID 107 (H): HA 4.407 4.407 4.168 0.239 RESID 107 (H): C 175.575 175.575 176.039 -0.464 RESID 107 (H): CA 57.343 57.343 58.030 -0.687 RESID 107 (H): CB 28.580 28.580 29.802 -1.222 RESID 107 (H): H 7.770 7.770 7.887 -0.117 RESID 108 (L): N 120.346 120.346 120.258 0.088 RESID 108 (L): HA 4.054 4.054 4.320 -0.266 RESID 108 (L): C 177.404 177.404 174.734 2.670 RESID 108 (L): CA 55.991 55.991 54.039 1.952 RESID 108 (L): CB 42.030 42.030 40.171 1.859 RESID 108 (L): H 7.682 7.682 7.520 0.162 RESID 109 (H): N 117.222 117.222 123.190 -5.968 RESID 109 (H): HA 4.054 4.054 4.542 -0.488 RESID 109 (H): C 174.606 174.606 175.726 -1.120 RESID 109 (H): CA 56.029 56.029 56.230 -0.201 RESID 109 (H): CB 28.517 28.517 30.870 -2.353 RESID 109 (H): H 8.030 8.030 8.333 -0.303 RESID 110 (L): N 121.114 121.114 120.906 0.208 RESID 110 (L): HA 4.298 4.298 4.091 0.207 RESID 110 (L): C 178.028 178.028 177.518 0.510 RESID 110 (L): CA 55.574 55.574 55.693 -0.119 RESID 110 (L): CB 42.076 42.076 41.860 0.216 RESID 110 (L): H 7.973 7.973 8.259 -0.286 RESID 111 (G): N 108.631 108.631 106.185 2.446 RESID 111 (G): C 174.606 174.606 173.209 1.397 RESID 111 (G): CA 45.580 45.580 44.623 0.957 RESID 111 (G): H 8.255 8.255 7.793 0.462 RESID 112 (L): N 121.022 121.022 118.608 2.414 RESID 112 (L): HA 4.359 4.359 4.730 -0.371 RESID 112 (L): C 177.701 177.701 176.737 0.964 RESID 112 (L): CA 55.476 55.476 53.661 1.815 RESID 112 (L): CB 41.899 41.899 40.981 0.918 RESID 112 (L): H 7.981 7.981 8.221 -0.240 RESID 113 (S): N 115.471 115.471 117.885 -2.414 RESID 113 (S): HA 4.432 4.432 4.015 0.417 RESID 113 (S): C 174.381 174.381 174.366 0.015 RESID 113 (S): CA 58.527 58.527 59.300 -0.772 RESID 113 (S): CB 63.593 63.593 63.029 0.564 RESID 113 (S): H 8.215 8.215 8.398 -0.183 RESID 114 (D): N 121.696 121.696 120.920 0.776 RESID 114 (D): HA 4.427 4.427 4.406 0.021 RESID 114 (D): C 175.958 175.958 174.941 1.017 RESID 114 (D): CA 54.213 54.213 55.176 -0.963 RESID 114 (D): CB 41.030 41.030 41.291 -0.261 RESID 114 (D): H 8.203 8.203 8.450 -0.247 RESID 115 (R): N 120.088 120.088 120.453 -0.365 RESID 115 (R): HA 4.272 4.272 4.660 -0.388 RESID 115 (R): C 175.792 175.792 174.869 0.923 RESID 115 (R): CA 55.735 55.735 55.386 0.348 RESID 115 (R): CB 30.586 30.586 32.053 -1.467 RESID 115 (R): H 8.016 8.016 8.320 -0.304 RESID 116 (H): N 120.597 120.597 117.642 2.955 RESID 116 (H): CA 53.697 53.697 54.619 -0.922 RESID 116 (H): CB 29.299 29.299 29.322 -0.023 RESID 116 (H): H 8.385 8.385 8.412 -0.027 RESID 117 (P): HA 4.482 4.482 4.106 0.376 RESID 117 (P): C 177.090 177.090 176.785 0.305 RESID 117 (P): CA 63.177 63.177 63.646 -0.469 RESID 117 (P): CB 31.820 31.820 31.977 -0.157 RESID 118 (S): N 116.220 116.220 112.675 3.545 RESID 118 (S): HA 4.465 4.465 4.639 -0.174 RESID 118 (S): C 174.287 174.287 174.639 -0.352 RESID 118 (S): CA 58.110 58.110 57.008 1.102 RESID 118 (S): CB 63.750 63.750 64.987 -1.237 RESID 118 (S): H 8.487 8.487 7.738 0.749 RESID 119 (A): N 126.082 126.082 124.270 1.812 RESID 119 (A): HA 4.439 4.439 4.249 0.190 RESID 119 (A): C 176.879 176.879 178.256 -1.377 RESID 119 (A): CA 52.449 52.449 53.673 -1.224 RESID 119 (A): CB 19.483 19.483 19.154 0.329 RESID 119 (A): H 8.295 8.295 8.511 -0.216 N HA C CA CB H RESID 4 (G): -1.275 ----- -1.029 0.248 ----- -0.305 RESID 5 (V): -1.488 0.133 -0.039 -1.048 0.368 0.116 RESID 6 (E): 3.468 0.037 0.786 0.294 -0.502 0.700 RESID 7 (G): -0.147 ----- 0.223 0.782 ----- 0.063 RESID 8 (R): -1.244 0.257 1.599 -0.410 0.353 -0.287 RESID 9 (N): -0.433 -0.443 0.336 0.969 -1.314 0.352 RESID 10 (R): 2.828 0.452 ----- -2.878 2.141 -0.226 RESID 11 (P): ----- -0.098 0.551 0.329 -0.777 ----- RESID 12 (S): -0.478 -0.250 0.591 -0.407 0.020 0.073 RESID 13 (A): -2.236 0.044 ----- -2.113 0.218 -0.283 RESID 14 (P): ----- ----- -0.271 0.235 0.021 ----- RESID 15 (L): 1.124 0.060 -2.195 -0.185 1.032 -0.399 RESID 16 (D): 0.072 0.329 -1.428 -4.685 1.206 -1.020 RESID 17 (S): -0.521 0.046 0.746 1.053 ----- 0.479 RESID 18 (Q): 2.110 0.119 0.356 -0.244 0.029 0.002 RESID 19 (A): 2.699 0.076 1.136 0.044 1.080 0.187 RESID 20 (A): -2.394 0.137 -0.143 0.368 -0.163 0.820 RESID 21 (A): -1.927 0.115 0.643 0.073 -0.059 -0.262 RESID 22 (Q): 0.793 0.115 0.859 0.171 -0.322 -0.375 RESID 23 (V): 1.987 0.350 0.396 0.019 -0.568 0.549 RESID 24 (A): -0.892 0.256 -0.838 0.412 -1.219 0.181 RESID 25 (S): -1.230 0.014 0.559 0.887 -0.028 -0.260 RESID 26 (T): 0.235 0.368 -1.224 0.346 0.096 0.158 RESID 27 (L): -1.334 -0.501 -0.810 0.406 0.706 -0.666 RESID 28 (Q): -4.266 -0.252 0.740 -0.264 -0.825 0.312 RESID 29 (A): -4.254 -0.005 -1.696 -1.127 0.323 -0.684 RESID 30 (L): -4.616 0.020 -4.172 -2.230 1.995 -0.573 RESID 31 (A): -1.728 0.163 -0.973 -3.198 -0.142 -0.291 RESID 32 (T): 3.408 0.847 ----- -3.908 1.164 0.591 RESID 33 (P): ----- 0.316 -0.601 0.703 -0.489 ----- RESID 34 (S): -1.427 -0.132 0.246 0.261 -0.287 -0.014 RESID 35 (R): -1.456 -0.038 -0.300 1.407 -0.911 -0.040 RESID 36 (L): -1.815 0.178 1.677 -0.343 -0.002 0.104 RESID 37 (M): 1.386 -0.116 -1.227 1.505 0.353 0.428 RESID 38 (I): -1.760 -0.180 -0.935 0.391 0.559 -0.206 RESID 39 (L): -4.376 -0.190 -0.632 -0.342 0.974 -0.175 RESID 40 (T): -5.293 0.062 0.735 -0.854 -0.071 -0.514 RESID 41 (Q): 0.210 -0.111 -0.489 -0.481 -0.757 -0.059 RESID 42 (L): -4.283 ----- -1.105 -1.701 -0.327 -0.432 RESID 43 (R): 1.082 0.070 -0.981 -0.745 -0.603 -0.557 RESID 44 (N): -1.591 0.160 -1.082 -0.639 -0.151 -0.270 RESID 45 (G): 3.156 ----- ----- -0.424 ----- -0.328 RESID 46 (P): ----- ----- 2.130 -0.416 0.993 ----- RESID 47 (L): 0.747 0.140 ----- 0.670 6.700 0.257 RESID 48 (P): ----- ----- -1.233 -0.369 0.035 ----- RESID 49 (V): 1.278 -0.068 -0.677 0.184 -0.090 0.292 RESID 50 (T): -4.907 0.240 0.442 -2.820 0.061 -0.213 RESID 51 (D): -2.257 -0.178 -3.996 -0.742 0.943 -1.390 RESID 52 (L): 0.905 0.007 -1.393 0.573 0.015 0.129 RESID 53 (A): -2.009 -0.043 0.073 0.637 -0.334 0.374 RESID 54 (E): -3.615 0.044 0.831 -0.177 -0.119 -0.441 RESID 55 (A): -0.795 -0.050 1.107 0.355 -0.879 0.302 RESID 56 (I): -9.886 ----- -1.069 -2.366 -0.653 0.038 RESID 57 (G): 4.049 ----- 0.517 1.932 ----- -0.504 RESID 58 (M): 1.008 -0.136 -0.949 -2.277 7.274 -0.166 RESID 59 (E): 2.916 -0.084 1.556 0.426 -0.113 0.074 RESID 60 (Q): 3.301 0.262 0.264 1.842 1.047 0.500 RESID 61 (S): -0.690 ----- 0.856 0.477 ----- 0.618 RESID 62 (A): 2.576 0.132 0.891 -0.539 0.594 -0.475 RESID 63 (V): 0.199 ----- 0.025 0.407 0.382 0.489 RESID 64 (S): -0.429 0.014 0.046 0.220 -0.180 0.639 RESID 65 (H): -1.469 0.063 0.112 0.472 0.149 -0.322 RESID 66 (Q): -2.868 0.257 0.574 -1.228 ----- -0.141 RESID 67 (L): -2.618 -0.013 -0.149 -0.547 -0.799 0.163 RESID 68 (R): 0.775 -0.008 0.029 -0.298 -0.555 -0.349 RESID 69 (V): -0.394 -0.006 0.647 0.086 0.574 -0.380 RESID 70 (L): -2.094 0.067 0.371 -0.446 0.374 0.071 RESID 71 (R): 2.982 0.026 1.775 -0.747 0.107 0.221 RESID 72 (N): 4.585 ----- -0.753 0.266 -0.394 0.296 RESID 73 (L): -1.154 0.176 -1.054 -1.047 0.866 0.278 RESID 74 (G): -0.102 ----- -0.072 1.076 ----- -0.419 RESID 75 (L): -7.171 ----- 2.564 0.380 0.436 -0.216 RESID 76 (V): -1.744 -0.155 -0.139 -2.168 0.874 -0.219 RESID 77 (V): -1.468 0.649 -0.839 -0.276 ----- 0.071 RESID 78 (G): 0.942 ----- -0.151 -0.986 ----- 0.027 RESID 79 (D): 1.413 -0.156 -0.786 1.001 0.143 0.167 RESID 80 (R): -1.011 0.249 -0.169 -0.407 -0.940 -0.065 RESID 81 (A): 4.968 -0.035 0.295 -0.500 -0.896 -0.130 RESID 82 (G): -1.596 ----- 0.218 0.387 ----- 0.196 RESID 83 (R): 2.586 -0.281 0.697 0.898 -0.276 0.172 RESID 84 (S): -0.395 ----- 0.536 -0.107 -1.832 0.088 RESID 85 (I): 5.651 ----- 1.715 0.723 -3.608 -0.066 RESID 86 (V): 1.526 0.120 0.382 -0.770 -0.549 0.080 RESID 87 (Y): -1.268 -0.877 -1.740 0.927 0.974 -0.319 RESID 88 (S): -4.294 0.568 1.672 -0.847 -0.810 -0.302 RESID 89 (L): -2.660 0.522 1.911 0.596 -0.834 0.558 RESID 90 (Y): -4.459 0.459 ----- 1.295 ----- -0.708 RESID 93 (H): ----- ----- 0.120 ----- ----- ----- RESID 94 (V): 1.884 -0.180 -0.719 0.073 0.462 0.169 RESID 95 (A): -1.585 -0.149 -2.061 0.316 -0.085 -1.113 RESID 96 (Q): -3.223 0.054 -0.514 0.129 -0.653 -0.384 RESID 97 (L): -1.156 -0.229 -0.739 1.188 -0.954 0.242 RESID 98 (L): -1.337 -0.042 -0.668 -0.521 0.745 -0.575 RESID 99 (D): -1.257 -0.234 0.603 0.286 -0.719 0.099 RESID 100 (E): -2.323 -0.260 0.475 -1.322 -0.726 0.387 RESID 101 (A): -0.530 -0.154 0.105 0.055 -0.666 0.349 RESID 102 (I): 1.269 -0.168 0.358 0.500 1.033 -0.093 RESID 103 (Y): -1.154 0.118 2.324 -1.545 -0.793 0.139 RESID 104 (H): -1.419 0.222 -1.348 1.082 -0.626 -0.483 RESID 105 (S): -1.235 ----- 0.602 0.773 0.472 -0.376 RESID 106 (E): -2.143 0.039 0.005 -0.427 -0.738 0.425 RESID 107 (H): -0.376 0.239 -0.464 -0.687 -1.222 -0.117 RESID 108 (L): 0.088 -0.266 2.670 1.952 1.859 0.162 RESID 109 (H): -5.968 -0.488 -1.120 -0.201 -2.353 -0.303 RESID 110 (L): 0.208 0.207 0.510 -0.119 0.216 -0.286 RESID 111 (G): 2.446 ----- 1.397 0.957 ----- 0.462 RESID 112 (L): 2.414 -0.371 0.964 1.815 0.918 -0.240 RESID 113 (S): -2.414 0.417 0.015 -0.772 0.564 -0.183 RESID 114 (D): 0.776 0.021 1.017 -0.963 -0.261 -0.247 RESID 115 (R): -0.365 -0.388 0.923 0.348 -1.467 -0.304 RESID 116 (H): 2.955 ----- ----- -0.922 -0.023 -0.027 RESID 117 (P): ----- 0.376 0.305 -0.469 -0.157 ----- RESID 118 (S): 3.545 -0.174 -0.352 1.102 -1.237 0.749 RESID 119 (A): 1.812 0.190 -1.377 -1.224 0.329 -0.216 DATA CS_STAT_INFO N RMS: 2.672 ppm Count: 107 Average Difference: 0.523 +/- 2.633 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 108 Average Difference: -0.041 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 108 Average Difference: 0.001 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 114 Average Difference: 0.171 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.309 ppm Count: 101 Average Difference: -0.047 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 107 Average Difference: 0.052 +/- 0.398 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 175.461 -0.285 RESID 3 (H): CA 55.900 55.900 55.931 -0.030 RESID 3 (H): CB 30.029 30.029 29.046 0.984 RESID 4 (G): N 110.613 110.613 109.792 0.821 RESID 4 (G): C 174.068 174.068 173.773 0.295 RESID 4 (G): CA 45.141 45.141 45.745 -0.605 RESID 4 (G): H 8.500 8.500 8.538 -0.038 RESID 5 (V): N 119.318 119.318 114.066 5.252 RESID 5 (V): HA 4.128 4.128 4.463 -0.335 RESID 5 (V): C 176.361 176.361 173.708 2.653 RESID 5 (V): CA 61.987 61.987 60.075 1.913 RESID 5 (V): CB 32.635 32.635 34.033 -1.398 RESID 5 (V): H 8.094 8.094 7.620 0.474 RESID 6 (E): N 124.369 124.369 121.950 2.419 RESID 6 (E): HA 4.288 4.288 4.547 -0.259 RESID 6 (E): C 177.012 177.012 176.633 0.379 RESID 6 (E): CA 56.699 56.699 56.189 0.510 RESID 6 (E): CB 30.029 30.029 31.809 -1.780 RESID 6 (E): H 8.545 8.545 8.576 -0.031 RESID 7 (G): N 109.747 109.747 110.217 -0.470 RESID 7 (G): C 174.117 174.117 174.149 -0.032 RESID 7 (G): CA 45.568 45.568 45.344 0.224 RESID 7 (G): H 8.352 8.352 8.662 -0.310 RESID 8 (R): N 120.059 120.059 120.095 -0.036 RESID 8 (R): HA 4.342 4.342 4.530 -0.188 RESID 8 (R): C 176.016 176.016 173.827 2.189 RESID 8 (R): CA 55.833 55.833 55.782 0.051 RESID 8 (R): CB 30.444 30.444 31.531 -1.087 RESID 8 (R): H 8.084 8.084 7.832 0.252 RESID 9 (N): N 119.379 119.379 121.538 -2.159 RESID 9 (N): HA 4.332 4.332 4.778 -0.446 RESID 9 (N): C 174.667 174.667 174.504 0.163 RESID 9 (N): CA 53.441 53.441 53.699 -0.258 RESID 9 (N): CB 38.480 38.480 40.225 -1.746 RESID 9 (N): H 8.411 8.411 8.614 -0.203 RESID 10 (R): N 121.700 121.700 123.392 -1.692 RESID 10 (R): HA 4.649 4.649 4.082 0.567 RESID 10 (R): CA 53.147 53.147 55.858 -2.711 RESID 10 (R): CB 30.197 30.197 29.412 0.785 RESID 10 (R): H 8.138 8.138 8.777 -0.639 RESID 11 (P): HA 4.443 4.443 4.440 0.003 RESID 11 (P): C 176.815 176.815 176.766 0.049 RESID 11 (P): CA 63.177 63.177 62.806 0.371 RESID 11 (P): CB 31.820 31.820 32.045 -0.225 RESID 12 (S): N 116.291 116.291 116.073 0.218 RESID 12 (S): HA 4.418 4.418 4.063 0.355 RESID 12 (S): C 173.702 173.702 173.278 0.424 RESID 12 (S): CA 58.031 58.031 59.402 -1.371 RESID 12 (S): CB 64.032 64.032 63.017 1.015 RESID 12 (S): H 8.325 8.325 8.718 -0.393 RESID 13 (A): N 126.862 126.862 125.982 0.880 RESID 13 (A): HA 4.388 4.388 4.493 -0.105 RESID 13 (A): CA 50.458 50.458 52.683 -2.225 RESID 13 (A): CB 18.257 18.257 18.345 -0.088 RESID 13 (A): H 8.166 8.166 8.466 -0.300 RESID 14 (P): C 176.368 176.368 176.879 -0.511 RESID 14 (P): CA 62.937 62.937 64.431 -1.494 RESID 14 (P): CB 32.022 32.022 31.818 0.204 RESID 15 (L): N 120.969 120.969 120.473 0.496 RESID 15 (L): HA 4.258 4.258 4.616 -0.358 RESID 15 (L): C 176.124 176.124 176.708 -0.584 RESID 15 (L): CA 54.527 54.527 53.662 0.865 RESID 15 (L): CB 43.418 43.418 41.730 1.688 RESID 15 (L): H 7.875 7.875 7.561 0.314 RESID 16 (D): N 121.780 121.780 123.247 -1.467 RESID 16 (D): HA 4.593 4.593 4.159 0.434 RESID 16 (D): C 176.208 176.208 178.072 -1.864 RESID 16 (D): CA 52.468 52.468 57.564 -5.096 RESID 16 (D): CB 41.629 41.629 40.594 1.035 RESID 16 (D): H 7.850 7.850 8.825 -0.975 RESID 17 (S): N 114.435 114.435 114.085 0.350 RESID 17 (S): HA 4.120 4.120 4.017 0.103 RESID 17 (S): C 177.207 177.207 176.691 0.516 RESID 17 (S): CA 62.322 62.322 61.286 1.036 RESID 17 (S): H 8.658 8.658 8.051 0.607 RESID 18 (Q): N 122.403 122.403 120.034 2.369 RESID 18 (Q): HA 4.197 4.197 4.045 0.152 RESID 18 (Q): C 178.715 178.715 177.985 0.730 RESID 18 (Q): CA 58.113 58.113 58.391 -0.278 RESID 18 (Q): CB 28.040 28.040 28.058 -0.018 RESID 18 (Q): H 8.140 8.140 8.452 -0.312 RESID 19 (A): N 124.743 124.743 122.429 2.314 RESID 19 (A): HA 4.176 4.176 4.249 -0.073 RESID 19 (A): C 180.616 180.616 179.391 1.225 RESID 19 (A): CA 54.605 54.605 54.669 -0.064 RESID 19 (A): CB 19.028 19.028 18.136 0.892 RESID 19 (A): H 8.455 8.455 7.744 0.711 RESID 20 (A): N 119.089 119.089 121.009 -1.920 RESID 20 (A): HA 4.179 4.179 4.069 0.110 RESID 20 (A): C 179.239 179.239 179.350 -0.111 RESID 20 (A): CA 55.271 55.271 54.823 0.448 RESID 20 (A): CB 18.192 18.192 18.322 -0.130 RESID 20 (A): H 8.993 8.993 8.197 0.796 RESID 21 (A): N 119.226 119.226 121.262 -2.036 RESID 21 (A): HA 4.060 4.060 3.932 0.128 RESID 21 (A): C 180.230 180.230 179.965 0.265 RESID 21 (A): CA 55.143 55.143 55.107 0.036 RESID 21 (A): CB 18.028 18.028 18.096 -0.068 RESID 21 (A): H 7.724 7.724 7.824 -0.100 RESID 22 (Q): N 119.310 119.310 118.508 0.802 RESID 22 (Q): HA 4.129 4.129 3.957 0.172 RESID 22 (Q): C 179.319 179.319 178.723 0.596 RESID 22 (Q): CA 58.762 58.762 59.058 -0.296 RESID 22 (Q): CB 28.029 28.029 28.820 -0.791 RESID 22 (Q): H 7.638 7.638 8.269 -0.631 RESID 23 (V): N 121.565 121.565 120.588 0.977 RESID 23 (V): HA 3.966 3.966 3.670 0.296 RESID 23 (V): C 178.026 178.026 177.994 0.032 RESID 23 (V): CA 66.142 66.142 66.059 0.083 RESID 23 (V): CB 30.966 30.966 31.640 -0.673 RESID 23 (V): H 8.442 8.442 7.998 0.444 RESID 24 (A): N 121.400 121.400 121.930 -0.530 RESID 24 (A): HA 4.096 4.096 3.904 0.192 RESID 24 (A): C 178.758 178.758 179.689 -0.931 RESID 24 (A): CA 55.915 55.915 55.516 0.399 RESID 24 (A): CB 16.650 16.650 18.053 -1.403 RESID 24 (A): H 8.495 8.495 8.449 0.046 RESID 25 (S): N 112.138 112.138 114.074 -1.936 RESID 25 (S): HA 4.093 4.093 4.117 -0.024 RESID 25 (S): C 177.271 177.271 176.766 0.505 RESID 25 (S): CA 62.166 62.166 62.230 -0.063 RESID 25 (S): CB 63.032 63.032 63.154 -0.122 RESID 25 (S): H 7.936 7.936 8.202 -0.266 RESID 26 (T): N 119.701 119.701 117.382 2.319 RESID 26 (T): HA 4.380 4.380 4.043 0.337 RESID 26 (T): C 175.456 175.456 176.370 -0.914 RESID 26 (T): CA 67.129 67.129 65.852 1.277 RESID 26 (T): CB 68.800 68.800 68.691 0.109 RESID 26 (T): H 7.775 7.775 7.768 0.007 RESID 27 (L): N 119.270 119.270 121.753 -2.483 RESID 27 (L): HA 3.563 3.563 4.103 -0.540 RESID 27 (L): C 178.390 178.390 179.428 -1.038 RESID 27 (L): CA 57.669 57.669 57.511 0.158 RESID 27 (L): CB 42.030 42.030 41.011 1.019 RESID 27 (L): H 8.006 8.006 8.411 -0.405 RESID 28 (Q): N 115.843 115.843 119.814 -3.971 RESID 28 (Q): HA 3.804 3.804 4.080 -0.276 RESID 28 (Q): C 178.657 178.657 177.738 0.919 RESID 28 (Q): CA 58.712 58.712 58.639 0.073 RESID 28 (Q): CB 28.029 28.029 28.849 -0.820 RESID 28 (Q): H 8.485 8.485 8.053 0.432 RESID 29 (A): N 118.779 118.779 122.405 -3.626 RESID 29 (A): HA 4.008 4.008 4.063 -0.055 RESID 29 (A): C 178.259 178.259 178.953 -0.694 RESID 29 (A): CA 53.962 53.962 54.627 -0.665 RESID 29 (A): CB 18.738 18.738 18.779 -0.041 RESID 29 (A): H 7.432 7.432 7.875 -0.443 RESID 30 (L): N 113.442 113.442 117.956 -4.514 RESID 30 (L): HA 3.996 3.996 3.923 0.073 RESID 30 (L): C 175.924 175.924 177.523 -1.599 RESID 30 (L): CA 55.564 55.564 57.362 -1.798 RESID 30 (L): CB 42.266 42.266 41.544 0.723 RESID 30 (L): H 7.311 7.311 7.807 -0.496 RESID 31 (A): N 119.563 119.563 118.438 1.125 RESID 31 (A): HA 4.172 4.172 4.112 0.060 RESID 31 (A): C 176.316 176.316 176.669 -0.353 RESID 31 (A): CA 51.656 51.656 53.427 -1.771 RESID 31 (A): CB 18.077 18.077 19.157 -1.080 RESID 31 (A): H 7.223 7.223 7.050 0.173 RESID 32 (T): N 114.613 114.613 111.016 3.597 RESID 32 (T): HA 4.950 4.950 4.109 0.841 RESID 32 (T): CA 58.129 58.129 61.976 -3.847 RESID 32 (T): CB 69.098 69.098 68.310 0.788 RESID 32 (T): H 8.399 8.399 8.303 0.096 RESID 33 (P): HA 4.438 4.438 4.147 0.291 RESID 33 (P): C 178.207 178.207 178.468 -0.261 RESID 33 (P): CA 66.905 66.905 66.173 0.732 RESID 33 (P): CB 31.264 31.264 31.461 -0.197 RESID 34 (S): N 110.767 110.767 113.917 -3.150 RESID 34 (S): HA 4.026 4.026 4.168 -0.142 RESID 34 (S): C 176.742 176.742 176.623 0.119 RESID 34 (S): CA 61.782 61.782 61.827 -0.045 RESID 34 (S): CB 62.432 62.432 62.610 -0.178 RESID 34 (S): H 8.407 8.407 8.399 0.008 RESID 35 (R): N 120.135 120.135 120.753 -0.618 RESID 35 (R): HA 4.054 4.054 4.141 -0.087 RESID 35 (R): C 178.283 178.283 178.359 -0.076 RESID 35 (R): CA 60.532 60.532 58.331 2.201 RESID 35 (R): CB 28.953 28.953 29.378 -0.425 RESID 35 (R): H 7.341 7.341 8.101 -0.760 RESID 36 (L): N 118.454 118.454 123.802 -5.348 RESID 36 (L): HA 4.054 4.054 4.156 -0.102 RESID 36 (L): C 180.643 180.643 179.167 1.476 RESID 36 (L): CA 57.809 57.809 57.872 -0.063 RESID 36 (L): CB 41.778 41.778 41.272 0.506 RESID 36 (L): H 8.226 8.226 8.683 -0.457 RESID 37 (M): N 121.073 121.073 118.760 2.313 RESID 37 (M): HA 3.928 3.928 4.132 -0.204 RESID 37 (M): C 177.671 177.671 178.846 -1.175 RESID 37 (M): CA 60.613 60.613 58.297 2.316 RESID 37 (M): CB 33.128 33.128 32.047 1.081 RESID 37 (M): H 8.447 8.447 8.224 0.223 RESID 38 (I): N 118.239 118.239 119.926 -1.687 RESID 38 (I): HA 3.440 3.440 3.596 -0.156 RESID 38 (I): C 177.092 177.092 178.224 -1.132 RESID 38 (I): CA 65.675 65.675 65.503 0.172 RESID 38 (I): CB 38.255 38.255 37.673 0.582 RESID 38 (I): H 7.763 7.763 7.993 -0.230 RESID 39 (L): N 116.073 116.073 120.243 -4.170 RESID 39 (L): HA 3.826 3.826 3.914 -0.088 RESID 39 (L): C 178.941 178.941 179.054 -0.113 RESID 39 (L): CA 58.031 58.031 58.346 -0.315 RESID 39 (L): CB 41.780 41.780 41.575 0.205 RESID 39 (L): H 8.538 8.538 8.571 -0.033 RESID 40 (T): N 106.678 106.678 115.830 -9.152 RESID 40 (T): HA 3.932 3.932 3.918 0.014 RESID 40 (T): C 177.747 177.747 176.855 0.892 RESID 40 (T): CA 65.536 65.536 67.131 -1.595 RESID 40 (T): CB 68.360 68.360 68.318 0.042 RESID 40 (T): H 8.086 8.086 8.216 -0.130 RESID 41 (Q): N 122.344 122.344 121.098 1.246 RESID 41 (Q): HA 4.006 4.006 4.004 0.002 RESID 41 (Q): C 178.348 178.348 178.581 -0.233 RESID 41 (Q): CA 57.925 57.925 59.277 -1.352 RESID 41 (Q): CB 27.520 27.520 28.576 -1.056 RESID 41 (Q): H 7.593 7.593 7.766 -0.173 RESID 42 (L): N 116.302 116.302 119.164 -2.862 RESID 42 (L): C 178.418 178.418 179.304 -0.886 RESID 42 (L): CA 55.531 55.531 57.575 -2.043 RESID 42 (L): CB 41.349 41.349 41.892 -0.543 RESID 42 (L): H 7.570 7.570 7.729 -0.159 RESID 43 (R): N 119.954 119.954 118.387 1.567 RESID 43 (R): HA 3.915 3.915 4.059 -0.144 RESID 43 (R): C 177.205 177.205 178.646 -1.441 RESID 43 (R): CA 58.704 58.704 58.793 -0.089 RESID 43 (R): CB 29.443 29.443 30.233 -0.790 RESID 43 (R): H 7.612 7.612 8.170 -0.558 RESID 44 (N): N 114.682 114.682 116.903 -2.221 RESID 44 (N): HA 4.760 4.760 4.572 0.188 RESID 44 (N): C 174.507 174.507 175.757 -1.250 RESID 44 (N): CA 53.953 53.953 55.104 -1.151 RESID 44 (N): CB 39.030 39.030 39.448 -0.418 RESID 44 (N): H 7.567 7.567 8.115 -0.548 RESID 45 (G): N 109.113 109.113 107.114 1.999 RESID 45 (G): CA 44.268 44.268 44.768 -0.500 RESID 45 (G): H 7.361 7.361 7.592 -0.231 RESID 46 (P): C 178.412 178.412 175.993 2.419 RESID 46 (P): CA 62.580 62.580 62.822 -0.242 RESID 46 (P): CB 33.129 33.129 31.976 1.153 RESID 47 (L): N 120.363 120.363 120.910 -0.547 RESID 47 (L): HA 5.031 5.031 4.692 0.339 RESID 47 (L): CA 52.550 52.550 52.351 0.199 RESID 47 (L): CB 48.210 48.210 42.124 6.086 RESID 47 (L): H 8.252 8.252 8.056 0.196 RESID 48 (P): C 177.313 177.313 178.746 -1.433 RESID 48 (P): CA 61.835 61.835 61.965 -0.130 RESID 48 (P): CB 32.383 32.383 32.605 -0.222 RESID 49 (V): N 119.384 119.384 118.774 0.610 RESID 49 (V): HA 3.607 3.607 3.703 -0.096 RESID 49 (V): C 176.710 176.710 178.223 -1.513 RESID 49 (V): CA 66.188 66.188 67.246 -1.058 RESID 49 (V): CB 31.581 31.581 31.337 0.244 RESID 49 (V): H 9.074 9.074 8.977 0.097 RESID 50 (T): N 111.293 111.293 110.498 0.795 RESID 50 (T): HA 4.181 4.181 4.079 0.102 RESID 50 (T): C 176.717 176.717 176.786 -0.069 RESID 50 (T): CA 65.063 65.063 66.603 -1.540 RESID 50 (T): CB 68.032 68.032 67.806 0.226 RESID 50 (T): H 7.848 7.848 8.330 -0.482 RESID 51 (D): N 120.138 120.138 123.514 -3.376 RESID 51 (D): HA 4.205 4.205 4.483 -0.278 RESID 51 (D): C 174.723 174.723 178.442 -3.719 RESID 51 (D): CA 56.781 56.781 57.906 -1.125 RESID 51 (D): CB 41.111 41.111 40.484 0.627 RESID 51 (D): H 7.108 7.108 7.636 -0.528 RESID 52 (L): N 121.089 121.089 121.618 -0.529 RESID 52 (L): HA 3.985 3.985 4.106 -0.121 RESID 52 (L): C 177.089 177.089 178.425 -1.336 RESID 52 (L): CA 58.161 58.161 57.671 0.490 RESID 52 (L): CB 41.780 41.780 41.154 0.626 RESID 52 (L): H 7.943 7.943 8.177 -0.234 RESID 53 (A): N 119.237 119.237 121.394 -2.157 RESID 53 (A): HA 3.872 3.872 3.889 -0.017 RESID 53 (A): C 179.466 179.466 179.683 -0.217 RESID 53 (A): CA 55.663 55.663 55.440 0.223 RESID 53 (A): CB 17.619 17.619 18.061 -0.442 RESID 53 (A): H 8.480 8.480 8.069 0.411 RESID 54 (E): N 115.655 115.655 119.107 -3.452 RESID 54 (E): HA 4.054 4.054 3.990 0.064 RESID 54 (E): C 179.073 179.073 178.226 0.847 RESID 54 (E): CA 58.827 58.827 58.846 -0.019 RESID 54 (E): CB 29.400 29.400 29.369 0.031 RESID 54 (E): H 7.705 7.705 7.863 -0.158 RESID 55 (A): N 120.276 120.276 121.147 -0.871 RESID 55 (A): HA 4.137 4.137 4.099 0.038 RESID 55 (A): C 179.771 179.771 179.356 0.415 RESID 55 (A): CA 54.661 54.661 54.466 0.195 RESID 55 (A): CB 18.235 18.235 18.910 -0.675 RESID 55 (A): H 7.928 7.928 7.802 0.126 RESID 56 (I): N 107.195 107.195 117.172 -9.977 RESID 56 (I): C 176.053 176.053 176.413 -0.360 RESID 56 (I): CA 60.551 60.551 62.988 -2.437 RESID 56 (I): CB 38.497 38.497 39.005 -0.508 RESID 56 (I): H 7.507 7.507 8.103 -0.596 RESID 57 (G): N 111.108 111.108 106.952 4.156 RESID 57 (G): C 174.421 174.421 173.767 0.654 RESID 57 (G): CA 46.960 46.960 44.717 2.243 RESID 57 (G): H 7.757 7.757 7.958 -0.201 RESID 58 (M): N 118.089 118.089 118.901 -0.812 RESID 58 (M): HA 3.933 3.933 4.070 -0.137 RESID 58 (M): C 174.157 174.157 175.189 -1.032 RESID 58 (M): CA 54.091 54.091 56.100 -2.009 RESID 58 (M): CB 38.062 38.062 30.469 7.593 RESID 58 (M): H 7.659 7.659 8.077 -0.418 RESID 59 (E): N 121.656 121.656 121.037 0.619 RESID 59 (E): HA 4.340 4.340 4.319 0.021 RESID 59 (E): C 178.355 178.355 176.588 1.767 RESID 59 (E): CA 56.643 56.643 56.909 -0.266 RESID 59 (E): CB 30.029 30.029 29.765 0.264 RESID 59 (E): H 8.523 8.523 8.366 0.157 RESID 60 (Q): N 123.686 123.686 120.251 3.435 RESID 60 (Q): HA 4.214 4.214 4.032 0.182 RESID 60 (Q): C 177.961 177.961 177.334 0.627 RESID 60 (Q): CA 60.616 60.616 58.762 1.854 RESID 60 (Q): CB 29.015 29.015 28.474 0.541 RESID 60 (Q): H 9.009 9.009 8.618 0.391 RESID 61 (S): N 115.101 115.101 115.397 -0.296 RESID 61 (S): C 176.801 176.801 176.279 0.522 RESID 61 (S): CA 61.213 61.213 61.533 -0.320 RESID 61 (S): H 8.964 8.964 8.378 0.586 RESID 62 (A): N 126.069 126.069 123.498 2.571 RESID 62 (A): HA 4.351 4.351 4.157 0.194 RESID 62 (A): C 180.635 180.635 179.677 0.958 RESID 62 (A): CA 54.258 54.258 54.751 -0.493 RESID 62 (A): CB 18.623 18.623 18.215 0.408 RESID 62 (A): H 7.103 7.103 7.758 -0.655 RESID 63 (V): N 119.252 119.252 119.226 0.026 RESID 63 (V): C 177.842 177.842 177.963 -0.121 RESID 63 (V): CA 66.798 66.798 66.349 0.449 RESID 63 (V): CB 31.264 31.264 31.235 0.029 RESID 63 (V): H 7.971 7.971 7.439 0.532 RESID 64 (S): N 115.494 115.494 116.038 -0.544 RESID 64 (S): HA 4.034 4.034 3.959 0.075 RESID 64 (S): C 176.835 176.835 176.810 0.025 RESID 64 (S): CA 62.400 62.400 62.235 0.165 RESID 64 (S): CB 62.752 62.752 62.444 0.308 RESID 64 (S): H 8.743 8.743 8.314 0.429 RESID 65 (H): N 120.010 120.010 122.360 -2.350 RESID 65 (H): HA 4.360 4.360 4.260 0.100 RESID 65 (H): C 177.731 177.731 177.378 0.353 RESID 65 (H): CA 59.998 59.998 60.258 -0.260 RESID 65 (H): CB 29.934 29.934 30.171 -0.237 RESID 65 (H): H 7.804 7.804 8.332 -0.528 RESID 66 (Q): N 115.590 115.590 118.677 -3.087 RESID 66 (Q): HA 4.035 4.035 3.935 0.100 RESID 66 (Q): C 179.055 179.055 178.391 0.664 RESID 66 (Q): CA 57.530 57.530 58.465 -0.935 RESID 66 (Q): H 7.751 7.751 8.028 -0.277 RESID 67 (L): N 118.746 118.746 121.020 -2.274 RESID 67 (L): HA 3.947 3.947 3.897 0.050 RESID 67 (L): C 178.334 178.334 178.533 -0.199 RESID 67 (L): CA 57.846 57.846 58.063 -0.217 RESID 67 (L): CB 41.103 41.103 41.617 -0.514 RESID 67 (L): H 8.648 8.648 8.650 -0.002 RESID 68 (R): N 119.610 119.610 118.676 0.934 RESID 68 (R): HA 3.943 3.943 3.925 0.018 RESID 68 (R): C 178.807 178.807 178.879 -0.072 RESID 68 (R): CA 59.377 59.377 59.048 0.329 RESID 68 (R): CB 29.475 29.475 29.473 0.002 RESID 68 (R): H 7.607 7.607 7.965 -0.358 RESID 69 (V): N 119.719 119.719 120.324 -0.605 RESID 69 (V): HA 3.633 3.633 3.616 0.017 RESID 69 (V): C 178.690 178.690 178.310 0.380 RESID 69 (V): CA 66.454 66.454 66.404 0.050 RESID 69 (V): CB 31.779 31.779 31.267 0.512 RESID 69 (V): H 7.259 7.259 7.756 -0.497 RESID 70 (L): N 117.532 117.532 119.419 -1.887 RESID 70 (L): HA 3.948 3.948 3.936 0.012 RESID 70 (L): C 179.144 179.144 178.751 0.393 RESID 70 (L): CA 57.750 57.750 58.192 -0.442 RESID 70 (L): CB 41.860 41.860 41.273 0.587 RESID 70 (L): H 8.375 8.375 7.980 0.395 RESID 71 (R): N 122.498 122.498 119.757 2.741 RESID 71 (R): HA 3.931 3.931 3.851 0.080 RESID 71 (R): C 180.499 180.499 178.599 1.900 RESID 71 (R): CA 58.777 58.777 59.664 -0.887 RESID 71 (R): CB 30.155 30.155 29.980 0.176 RESID 71 (R): H 8.822 8.822 8.556 0.266 RESID 72 (N): N 121.816 121.816 117.320 4.496 RESID 72 (N): C 177.170 177.170 177.963 -0.793 RESID 72 (N): CA 55.777 55.777 55.484 0.293 RESID 72 (N): CB 37.734 37.734 38.137 -0.403 RESID 72 (N): H 8.144 8.144 7.741 0.403 RESID 73 (L): N 117.044 117.044 118.076 -1.032 RESID 73 (L): HA 4.345 4.345 4.138 0.207 RESID 73 (L): C 176.984 176.984 178.257 -1.273 RESID 73 (L): CA 55.125 55.125 56.195 -1.070 RESID 73 (L): CB 43.269 43.269 42.303 0.966 RESID 73 (L): H 7.804 7.804 7.402 0.402 RESID 74 (G): N 106.621 106.621 105.453 1.168 RESID 74 (G): C 173.266 173.266 174.609 -1.343 RESID 74 (G): CA 46.022 46.022 45.349 0.673 RESID 74 (G): H 7.851 7.851 8.323 -0.472 RESID 75 (L): N 114.582 114.582 118.545 -3.963 RESID 75 (L): C 177.562 177.562 176.138 1.424 RESID 75 (L): CA 56.031 56.031 54.540 1.491 RESID 75 (L): CB 44.444 44.444 42.536 1.908 RESID 75 (L): H 7.808 7.808 7.491 0.317 RESID 76 (V): N 110.980 110.980 113.751 -2.771 RESID 76 (V): HA 4.527 4.527 4.981 -0.454 RESID 76 (V): C 173.922 173.922 174.253 -0.331 RESID 76 (V): CA 57.943 57.943 59.873 -1.930 RESID 76 (V): CB 36.029 36.029 35.618 0.411 RESID 76 (V): H 7.079 7.079 7.295 -0.216 RESID 77 (V): N 118.619 118.619 122.162 -3.543 RESID 77 (V): HA 5.302 5.302 4.578 0.724 RESID 77 (V): C 174.041 174.041 175.040 -0.999 RESID 77 (V): CA 59.999 59.999 61.120 -1.121 RESID 77 (V): H 9.024 9.024 9.273 -0.249 RESID 78 (G): N 109.451 109.451 112.559 -3.108 RESID 78 (G): C 172.225 172.225 172.968 -0.743 RESID 78 (G): CA 44.462 44.462 43.977 0.485 RESID 78 (G): H 8.265 8.265 8.431 -0.166 RESID 79 (D): N 122.826 122.826 125.256 -2.430 RESID 79 (D): HA 4.746 4.746 4.712 0.034 RESID 79 (D): C 174.817 174.817 174.890 -0.073 RESID 79 (D): CA 53.111 53.111 52.737 0.374 RESID 79 (D): CB 43.655 43.655 42.468 1.187 RESID 79 (D): H 8.479 8.479 8.279 0.200 RESID 80 (R): N 122.613 122.613 126.174 -3.561 RESID 80 (R): HA 4.412 4.412 4.354 0.058 RESID 80 (R): C 175.546 175.546 174.911 0.635 RESID 80 (R): CA 56.318 56.318 56.347 -0.029 RESID 80 (R): CB 30.376 30.376 30.746 -0.370 RESID 80 (R): H 8.580 8.580 8.587 -0.007 RESID 81 (A): N 129.263 129.263 128.990 0.273 RESID 81 (A): HA 4.452 4.452 4.395 0.057 RESID 81 (A): C 177.126 177.126 175.935 1.191 RESID 81 (A): CA 51.620 51.620 51.874 -0.254 RESID 81 (A): CB 19.260 19.260 20.691 -1.431 RESID 81 (A): H 8.396 8.396 8.559 -0.163 RESID 82 (G): N 112.739 112.739 109.720 3.019 RESID 82 (G): C 174.856 174.856 174.345 0.511 RESID 82 (G): CA 46.392 46.392 45.416 0.976 RESID 82 (G): H 8.641 8.641 8.403 0.238 RESID 83 (R): N 124.780 124.780 116.044 8.736 RESID 83 (R): HA 4.323 4.323 3.911 0.412 RESID 83 (R): C 176.339 176.339 174.735 1.604 RESID 83 (R): CA 56.690 56.690 57.163 -0.473 RESID 83 (R): CB 30.221 30.221 28.222 1.999 RESID 83 (R): H 8.728 8.728 8.517 0.211 RESID 84 (S): N 114.678 114.678 113.329 1.349 RESID 84 (S): C 172.869 172.869 172.916 -0.047 RESID 84 (S): CA 56.834 56.834 56.843 -0.009 RESID 84 (S): CB 65.191 65.191 65.899 -0.708 RESID 84 (S): H 7.821 7.821 7.938 -0.117 RESID 85 (I): N 122.996 122.996 126.436 -3.440 RESID 85 (I): C 175.521 175.521 173.588 1.933 RESID 85 (I): CA 60.235 60.235 59.209 1.026 RESID 85 (I): CB 38.136 38.136 40.380 -2.244 RESID 85 (I): H 8.232 8.232 8.556 -0.324 RESID 86 (V): N 121.845 121.845 129.938 -8.093 RESID 86 (V): HA 4.310 4.310 4.185 0.125 RESID 86 (V): C 174.818 174.818 174.390 0.428 RESID 86 (V): CA 59.738 59.738 60.870 -1.132 RESID 86 (V): CB 34.221 34.221 32.543 1.678 RESID 86 (V): H 8.495 8.495 8.135 0.360 RESID 87 (Y): N 125.020 125.020 128.318 -3.298 RESID 87 (Y): HA 4.319 4.319 4.985 -0.666 RESID 87 (Y): C 173.808 173.808 175.773 -1.965 RESID 87 (Y): CA 57.465 57.465 57.257 0.208 RESID 87 (Y): CB 41.480 41.480 39.061 2.419 RESID 87 (Y): H 8.488 8.488 8.651 -0.163 RESID 88 (S): N 110.681 110.681 115.434 -4.753 RESID 88 (S): HA 5.414 5.414 4.970 0.444 RESID 88 (S): C 174.693 174.693 173.183 1.510 RESID 88 (S): CA 56.113 56.113 56.327 -0.214 RESID 88 (S): CB 66.309 66.309 66.288 0.021 RESID 88 (S): H 8.718 8.718 8.963 -0.245 RESID 89 (L): N 119.612 119.612 123.235 -3.623 RESID 89 (L): HA 4.927 4.927 4.305 0.622 RESID 89 (L): C 179.031 179.031 177.358 1.673 RESID 89 (L): CA 55.325 55.325 55.463 -0.138 RESID 89 (L): CB 41.720 41.720 42.319 -0.599 RESID 89 (L): H 9.034 9.034 8.473 0.561 RESID 90 (Y): N 120.540 120.540 125.505 -4.965 RESID 90 (Y): HA 4.622 4.622 4.226 0.396 RESID 90 (Y): CA 61.712 61.712 60.946 0.766 RESID 90 (Y): H 8.075 8.075 8.904 -0.829 RESID 93 (H): C 177.850 177.850 177.308 0.542 RESID 94 (V): N 120.211 120.211 117.394 2.817 RESID 94 (V): HA 3.501 3.501 3.802 -0.301 RESID 94 (V): C 176.785 176.785 177.487 -0.702 RESID 94 (V): CA 66.666 66.666 66.028 0.637 RESID 94 (V): CB 31.637 31.637 30.502 1.135 RESID 94 (V): H 8.164 8.164 8.172 -0.008 RESID 95 (A): N 119.221 119.221 122.302 -3.081 RESID 95 (A): HA 3.790 3.790 3.933 -0.143 RESID 95 (A): C 177.979 177.979 179.551 -1.572 RESID 95 (A): CA 55.479 55.479 55.205 0.274 RESID 95 (A): CB 18.110 18.110 17.997 0.114 RESID 95 (A): H 6.942 6.942 8.055 -1.113 RESID 96 (Q): N 115.416 115.416 119.711 -4.295 RESID 96 (Q): HA 4.035 4.035 4.249 -0.214 RESID 96 (Q): C 177.993 177.993 178.404 -0.411 RESID 96 (Q): CA 58.842 58.842 58.270 0.572 RESID 96 (Q): CB 28.029 28.029 28.459 -0.430 RESID 96 (Q): H 7.795 7.795 7.765 0.030 RESID 97 (L): N 120.758 120.758 121.249 -0.491 RESID 97 (L): HA 3.849 3.849 4.027 -0.178 RESID 97 (L): C 177.974 177.974 178.593 -0.619 RESID 97 (L): CA 59.282 59.282 58.311 0.971 RESID 97 (L): CB 41.046 41.046 41.870 -0.824 RESID 97 (L): H 8.197 8.197 8.412 -0.215 RESID 98 (L): N 117.567 117.567 119.234 -1.667 RESID 98 (L): HA 3.830 3.830 3.858 -0.028 RESID 98 (L): C 178.219 178.219 179.039 -0.820 RESID 98 (L): CA 57.730 57.730 58.414 -0.684 RESID 98 (L): CB 41.862 41.862 41.202 0.660 RESID 98 (L): H 7.660 7.660 8.262 -0.602 RESID 99 (D): N 118.607 118.607 119.772 -1.165 RESID 99 (D): HA 4.109 4.109 4.378 -0.269 RESID 99 (D): C 179.382 179.382 179.245 0.137 RESID 99 (D): CA 58.035 58.035 57.861 0.174 RESID 99 (D): CB 39.839 39.839 40.238 -0.399 RESID 99 (D): H 8.295 8.295 8.164 0.131 RESID 100 (E): N 117.542 117.542 119.857 -2.315 RESID 100 (E): HA 3.849 3.849 4.186 -0.337 RESID 100 (E): C 179.389 179.389 179.010 0.379 RESID 100 (E): CA 58.023 58.023 59.105 -1.082 RESID 100 (E): CB 29.029 29.029 29.443 -0.414 RESID 100 (E): H 8.334 8.334 7.920 0.414 RESID 101 (A): N 122.890 122.890 122.976 -0.086 RESID 101 (A): HA 3.998 3.998 4.108 -0.110 RESID 101 (A): C 180.184 180.184 179.832 0.352 RESID 101 (A): CA 55.520 55.520 55.385 0.135 RESID 101 (A): CB 17.619 17.619 18.414 -0.795 RESID 101 (A): H 8.550 8.550 8.279 0.271 RESID 102 (I): N 119.952 119.952 118.924 1.028 RESID 102 (I): HA 3.589 3.589 3.737 -0.148 RESID 102 (I): C 178.114 178.114 177.578 0.536 RESID 102 (I): CA 65.376 65.376 65.032 0.344 RESID 102 (I): CB 38.029 38.029 37.044 0.985 RESID 102 (I): H 8.493 8.493 8.652 -0.159 RESID 103 (Y): N 120.625 120.625 121.339 -0.714 RESID 103 (Y): HA 4.171 4.171 4.058 0.113 RESID 103 (Y): C 179.772 179.772 177.476 2.296 RESID 103 (Y): CA 60.724 60.724 62.278 -1.554 RESID 103 (Y): CB 37.500 37.500 38.169 -0.669 RESID 103 (Y): H 8.520 8.520 8.341 0.178 RESID 104 (H): N 117.456 117.456 118.995 -1.539 RESID 104 (H): HA 4.425 4.425 4.116 0.309 RESID 104 (H): C 176.377 176.377 177.488 -1.111 RESID 104 (H): CA 60.043 60.043 59.111 0.932 RESID 104 (H): CB 29.029 29.029 29.666 -0.637 RESID 104 (H): H 8.622 8.622 8.416 0.206 RESID 105 (S): N 113.596 113.596 113.742 -0.146 RESID 105 (S): C 176.712 176.712 176.150 0.562 RESID 105 (S): CA 61.852 61.852 60.904 0.948 RESID 105 (S): CB 63.550 63.550 63.273 0.277 RESID 105 (S): H 7.900 7.900 7.866 0.034 RESID 106 (E): N 119.022 119.022 120.171 -1.149 RESID 106 (E): HA 4.013 4.013 3.938 0.075 RESID 106 (E): C 177.902 177.902 178.499 -0.597 RESID 106 (E): CA 58.031 58.031 58.310 -0.279 RESID 106 (E): CB 29.279 29.279 29.893 -0.614 RESID 106 (E): H 8.181 8.181 8.191 -0.010 RESID 107 (H): N 116.482 116.482 118.285 -1.803 RESID 107 (H): HA 4.407 4.407 3.779 0.628 RESID 107 (H): C 175.575 175.575 176.409 -0.834 RESID 107 (H): CA 57.343 57.343 58.831 -1.488 RESID 107 (H): CB 28.580 28.580 29.761 -1.181 RESID 107 (H): H 7.770 7.770 7.632 0.138 RESID 108 (L): N 120.346 120.346 117.095 3.251 RESID 108 (L): HA 4.054 4.054 3.675 0.379 RESID 108 (L): C 177.404 177.404 178.222 -0.818 RESID 108 (L): CA 55.991 55.991 58.072 -2.081 RESID 108 (L): CB 42.030 42.030 40.991 1.039 RESID 108 (L): H 7.682 7.682 7.606 0.076 RESID 109 (H): N 117.222 117.222 112.523 4.699 RESID 109 (H): HA 4.054 4.054 4.016 0.038 RESID 109 (H): C 174.606 174.606 176.339 -1.733 RESID 109 (H): CA 56.029 56.029 58.325 -2.296 RESID 109 (H): CB 28.517 28.517 28.044 0.473 RESID 109 (H): H 8.030 8.030 7.718 0.312 RESID 110 (L): N 121.114 121.114 120.424 0.690 RESID 110 (L): HA 4.298 4.298 4.173 0.125 RESID 110 (L): C 178.028 178.028 177.327 0.701 RESID 110 (L): CA 55.574 55.574 56.472 -0.898 RESID 110 (L): CB 42.076 42.076 42.539 -0.463 RESID 110 (L): H 7.973 7.973 8.137 -0.164 RESID 111 (G): N 108.631 108.631 106.860 1.771 RESID 111 (G): C 174.606 174.606 174.712 -0.106 RESID 111 (G): CA 45.580 45.580 44.857 0.723 RESID 111 (G): H 8.255 8.255 8.059 0.196 RESID 112 (L): N 121.022 121.022 122.016 -0.994 RESID 112 (L): HA 4.359 4.359 4.425 -0.066 RESID 112 (L): C 177.701 177.701 177.854 -0.153 RESID 112 (L): CA 55.476 55.476 54.074 1.403 RESID 112 (L): CB 41.899 41.899 42.475 -0.576 RESID 112 (L): H 7.981 7.981 8.056 -0.075 RESID 113 (S): N 115.471 115.471 118.033 -2.562 RESID 113 (S): HA 4.432 4.432 4.248 0.184 RESID 113 (S): C 174.381 174.381 173.885 0.496 RESID 113 (S): CA 58.527 58.527 59.084 -0.557 RESID 113 (S): CB 63.593 63.593 62.860 0.733 RESID 113 (S): H 8.215 8.215 8.504 -0.289 RESID 114 (D): N 121.696 121.696 124.029 -2.333 RESID 114 (D): HA 4.427 4.427 4.775 -0.348 RESID 114 (D): C 175.958 175.958 175.911 0.047 RESID 114 (D): CA 54.213 54.213 53.772 0.441 RESID 114 (D): CB 41.030 41.030 41.989 -0.959 RESID 114 (D): H 8.203 8.203 8.138 0.065 RESID 115 (R): N 120.088 120.088 121.886 -1.798 RESID 115 (R): HA 4.272 4.272 4.455 -0.183 RESID 115 (R): C 175.792 175.792 175.653 0.139 RESID 115 (R): CA 55.735 55.735 56.255 -0.520 RESID 115 (R): CB 30.586 30.586 30.851 -0.265 RESID 115 (R): H 8.016 8.016 8.671 -0.655 RESID 116 (H): N 120.597 120.597 118.405 2.192 RESID 116 (H): CA 53.697 53.697 53.782 -0.085 RESID 116 (H): CB 29.299 29.299 29.617 -0.319 RESID 116 (H): H 8.385 8.385 8.852 -0.467 RESID 117 (P): HA 4.482 4.482 4.514 -0.032 RESID 117 (P): C 177.090 177.090 175.619 1.471 RESID 117 (P): CA 63.177 63.177 62.485 0.692 RESID 117 (P): CB 31.820 31.820 33.197 -1.377 RESID 118 (S): N 116.220 116.220 116.709 -0.489 RESID 118 (S): HA 4.465 4.465 4.434 0.031 RESID 118 (S): C 174.287 174.287 174.267 0.020 RESID 118 (S): CA 58.110 58.110 58.264 -0.153 RESID 118 (S): CB 63.750 63.750 62.816 0.934 RESID 118 (S): H 8.487 8.487 8.232 0.255 RESID 119 (A): N 126.082 126.082 127.181 -1.099 RESID 119 (A): HA 4.439 4.439 4.025 0.414 RESID 119 (A): C 176.879 176.879 177.995 -1.116 RESID 119 (A): CA 52.449 52.449 52.605 -0.156 RESID 119 (A): CB 19.483 19.483 18.264 1.219 RESID 119 (A): H 8.295 8.295 8.282 0.013 N HA C CA CB H RESID 4 (G): 0.821 ----- 0.295 -0.605 ----- -0.038 RESID 5 (V): 5.252 -0.335 2.653 1.913 -1.398 0.474 RESID 6 (E): 2.419 -0.259 0.379 0.510 -1.780 -0.031 RESID 7 (G): -0.470 ----- -0.032 0.224 ----- -0.310 RESID 8 (R): -0.036 -0.188 2.189 0.051 -1.087 0.252 RESID 9 (N): -2.159 -0.446 0.163 -0.258 -1.746 -0.203 RESID 10 (R): -1.692 0.567 ----- -2.711 0.785 -0.639 RESID 11 (P): ----- 0.003 0.049 0.371 -0.225 ----- RESID 12 (S): 0.218 0.355 0.424 -1.371 1.015 -0.393 RESID 13 (A): 0.880 -0.105 ----- -2.225 -0.088 -0.300 RESID 14 (P): ----- ----- -0.511 -1.494 0.204 ----- RESID 15 (L): 0.496 -0.358 -0.584 0.865 1.688 0.314 RESID 16 (D): -1.467 0.434 -1.864 -5.096 1.035 -0.975 RESID 17 (S): 0.350 0.103 0.516 1.036 ----- 0.607 RESID 18 (Q): 2.369 0.152 0.730 -0.278 -0.018 -0.312 RESID 19 (A): 2.314 -0.073 1.225 -0.064 0.892 0.711 RESID 20 (A): -1.920 0.110 -0.111 0.448 -0.130 0.796 RESID 21 (A): -2.036 0.128 0.265 0.036 -0.068 -0.100 RESID 22 (Q): 0.802 0.172 0.596 -0.296 -0.791 -0.631 RESID 23 (V): 0.977 0.296 0.032 0.083 -0.673 0.444 RESID 24 (A): -0.530 0.192 -0.931 0.399 -1.403 0.046 RESID 25 (S): -1.936 -0.024 0.505 -0.063 -0.122 -0.266 RESID 26 (T): 2.319 0.337 -0.914 1.277 0.109 0.007 RESID 27 (L): -2.483 -0.540 -1.038 0.158 1.019 -0.405 RESID 28 (Q): -3.971 -0.276 0.919 0.073 -0.820 0.432 RESID 29 (A): -3.626 -0.055 -0.694 -0.665 -0.041 -0.443 RESID 30 (L): -4.514 0.073 -1.599 -1.798 0.723 -0.496 RESID 31 (A): 1.125 0.060 -0.353 -1.771 -1.080 0.173 RESID 32 (T): 3.597 0.841 ----- -3.847 0.788 0.096 RESID 33 (P): ----- 0.291 -0.261 0.732 -0.197 ----- RESID 34 (S): -3.150 -0.142 0.119 -0.045 -0.178 0.008 RESID 35 (R): -0.618 -0.087 -0.076 2.201 -0.425 -0.760 RESID 36 (L): -5.348 -0.102 1.476 -0.063 0.506 -0.457 RESID 37 (M): 2.313 -0.204 -1.175 2.316 1.081 0.223 RESID 38 (I): -1.687 -0.156 -1.132 0.172 0.582 -0.230 RESID 39 (L): -4.170 -0.088 -0.113 -0.315 0.205 -0.033 RESID 40 (T): -9.152 0.014 0.892 -1.595 0.042 -0.130 RESID 41 (Q): 1.246 0.002 -0.233 -1.352 -1.056 -0.173 RESID 42 (L): -2.862 ----- -0.886 -2.043 -0.543 -0.159 RESID 43 (R): 1.567 -0.144 -1.441 -0.089 -0.790 -0.558 RESID 44 (N): -2.221 0.188 -1.250 -1.151 -0.418 -0.548 RESID 45 (G): 1.999 ----- ----- -0.500 ----- -0.231 RESID 46 (P): ----- ----- 2.419 -0.242 1.153 ----- RESID 47 (L): -0.547 0.339 ----- 0.199 6.086 0.196 RESID 48 (P): ----- ----- -1.433 -0.130 -0.222 ----- RESID 49 (V): 0.610 -0.096 -1.513 -1.058 0.244 0.097 RESID 50 (T): 0.795 0.102 -0.069 -1.540 0.226 -0.482 RESID 51 (D): -3.376 -0.278 -3.719 -1.125 0.627 -0.528 RESID 52 (L): -0.529 -0.121 -1.336 0.490 0.626 -0.234 RESID 53 (A): -2.157 -0.017 -0.217 0.223 -0.442 0.411 RESID 54 (E): -3.452 0.064 0.847 -0.019 0.031 -0.158 RESID 55 (A): -0.871 0.038 0.415 0.195 -0.675 0.126 RESID 56 (I): -9.977 ----- -0.360 -2.437 -0.508 -0.596 RESID 57 (G): 4.156 ----- 0.654 2.243 ----- -0.201 RESID 58 (M): -0.812 -0.137 -1.032 -2.009 7.593 -0.418 RESID 59 (E): 0.619 0.021 1.767 -0.266 0.264 0.157 RESID 60 (Q): 3.435 0.182 0.627 1.854 0.541 0.391 RESID 61 (S): -0.296 ----- 0.522 -0.320 ----- 0.586 RESID 62 (A): 2.571 0.194 0.958 -0.493 0.408 -0.655 RESID 63 (V): 0.026 ----- -0.121 0.449 0.029 0.532 RESID 64 (S): -0.544 0.075 0.025 0.165 0.308 0.429 RESID 65 (H): -2.350 0.100 0.353 -0.260 -0.237 -0.528 RESID 66 (Q): -3.087 0.100 0.664 -0.935 ----- -0.277 RESID 67 (L): -2.274 0.050 -0.199 -0.217 -0.514 -0.002 RESID 68 (R): 0.934 0.018 -0.072 0.329 0.002 -0.358 RESID 69 (V): -0.605 0.017 0.380 0.050 0.512 -0.497 RESID 70 (L): -1.887 0.012 0.393 -0.442 0.587 0.395 RESID 71 (R): 2.741 0.080 1.900 -0.887 0.176 0.266 RESID 72 (N): 4.496 ----- -0.793 0.293 -0.403 0.403 RESID 73 (L): -1.032 0.207 -1.273 -1.070 0.966 0.402 RESID 74 (G): 1.168 ----- -1.343 0.673 ----- -0.472 RESID 75 (L): -3.963 ----- 1.424 1.491 1.908 0.317 RESID 76 (V): -2.771 -0.454 -0.331 -1.930 0.411 -0.216 RESID 77 (V): -3.543 0.724 -0.999 -1.121 ----- -0.249 RESID 78 (G): -3.108 ----- -0.743 0.485 ----- -0.166 RESID 79 (D): -2.430 0.034 -0.073 0.374 1.187 0.200 RESID 80 (R): -3.561 0.058 0.635 -0.029 -0.370 -0.007 RESID 81 (A): 0.273 0.057 1.191 -0.254 -1.431 -0.163 RESID 82 (G): 3.019 ----- 0.511 0.976 ----- 0.238 RESID 83 (R): 8.736 0.412 1.604 -0.473 1.999 0.211 RESID 84 (S): 1.349 ----- -0.047 -0.009 -0.708 -0.117 RESID 85 (I): -3.440 ----- 1.933 1.026 -2.244 -0.324 RESID 86 (V): -8.093 0.125 0.428 -1.132 1.678 0.360 RESID 87 (Y): -3.298 -0.666 -1.965 0.208 2.419 -0.163 RESID 88 (S): -4.753 0.444 1.510 -0.214 0.021 -0.245 RESID 89 (L): -3.623 0.622 1.673 -0.138 -0.599 0.561 RESID 90 (Y): -4.965 0.396 ----- 0.766 ----- -0.829 RESID 93 (H): ----- ----- 0.542 ----- ----- ----- RESID 94 (V): 2.817 -0.301 -0.702 0.637 1.135 -0.008 RESID 95 (A): -3.081 -0.143 -1.572 0.274 0.114 -1.113 RESID 96 (Q): -4.295 -0.214 -0.411 0.572 -0.430 0.030 RESID 97 (L): -0.491 -0.178 -0.619 0.971 -0.824 -0.215 RESID 98 (L): -1.667 -0.028 -0.820 -0.684 0.660 -0.602 RESID 99 (D): -1.165 -0.269 0.137 0.174 -0.399 0.131 RESID 100 (E): -2.315 -0.337 0.379 -1.082 -0.414 0.414 RESID 101 (A): -0.086 -0.110 0.352 0.135 -0.795 0.271 RESID 102 (I): 1.028 -0.148 0.536 0.344 0.985 -0.159 RESID 103 (Y): -0.714 0.113 2.296 -1.554 -0.669 0.178 RESID 104 (H): -1.539 0.309 -1.111 0.932 -0.637 0.206 RESID 105 (S): -0.146 ----- 0.562 0.948 0.277 0.034 RESID 106 (E): -1.149 0.075 -0.597 -0.279 -0.614 -0.010 RESID 107 (H): -1.803 0.628 -0.834 -1.488 -1.181 0.138 RESID 108 (L): 3.251 0.379 -0.818 -2.081 1.039 0.076 RESID 109 (H): 4.699 0.038 -1.733 -2.296 0.473 0.312 RESID 110 (L): 0.690 0.125 0.701 -0.898 -0.463 -0.164 RESID 111 (G): 1.771 ----- -0.106 0.723 ----- 0.196 RESID 112 (L): -0.994 -0.066 -0.153 1.403 -0.576 -0.075 RESID 113 (S): -2.562 0.184 0.496 -0.557 0.733 -0.289 RESID 114 (D): -2.333 -0.348 0.047 0.441 -0.959 0.065 RESID 115 (R): -1.798 -0.183 0.139 -0.520 -0.265 -0.655 RESID 116 (H): 2.192 ----- ----- -0.085 -0.319 -0.467 RESID 117 (P): ----- -0.032 1.471 0.692 -1.377 ----- RESID 118 (S): -0.489 0.031 0.020 -0.153 0.934 0.255 RESID 119 (A): -1.099 0.414 -1.116 -0.156 1.219 0.013 DATA CS_STAT_INFO N RMS: 2.978 ppm Count: 107 Average Difference: 0.773 +/- 2.890 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 108 Average Difference: -0.055 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 108 Average Difference: -0.002 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 114 Average Difference: 0.234 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 101 Average Difference: -0.157 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 107 Average Difference: 0.068 +/- 0.382 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 176.608 -1.432 RESID 3 (H): CA 55.900 55.900 55.838 0.062 RESID 3 (H): CB 30.029 30.029 29.886 0.143 RESID 4 (G): N 110.613 110.613 107.073 3.540 RESID 4 (G): C 174.068 174.068 175.607 -1.539 RESID 4 (G): CA 45.141 45.141 45.180 -0.039 RESID 4 (G): H 8.500 8.500 8.304 0.196 RESID 5 (V): N 119.318 119.318 116.524 2.794 RESID 5 (V): HA 4.128 4.128 3.968 0.160 RESID 5 (V): C 176.361 176.361 176.517 -0.156 RESID 5 (V): CA 61.987 61.987 63.673 -1.686 RESID 5 (V): CB 32.635 32.635 31.259 1.376 RESID 5 (V): H 8.094 8.094 7.118 0.976 RESID 6 (E): N 124.369 124.369 121.023 3.346 RESID 6 (E): HA 4.288 4.288 3.981 0.307 RESID 6 (E): C 177.012 177.012 176.776 0.236 RESID 6 (E): CA 56.699 56.699 57.256 -0.557 RESID 6 (E): CB 30.029 30.029 30.052 -0.023 RESID 6 (E): H 8.545 8.545 7.486 1.059 RESID 7 (G): N 109.747 109.747 111.469 -1.722 RESID 7 (G): C 174.117 174.117 174.014 0.103 RESID 7 (G): CA 45.568 45.568 45.259 0.309 RESID 7 (G): H 8.352 8.352 8.344 0.008 RESID 8 (R): N 120.059 120.059 122.169 -2.110 RESID 8 (R): HA 4.342 4.342 4.342 -0.000 RESID 8 (R): C 176.016 176.016 176.312 -0.296 RESID 8 (R): CA 55.833 55.833 56.001 -0.168 RESID 8 (R): CB 30.444 30.444 30.418 0.026 RESID 8 (R): H 8.084 8.084 8.454 -0.370 RESID 9 (N): N 119.379 119.379 114.865 4.514 RESID 9 (N): HA 4.332 4.332 4.397 -0.065 RESID 9 (N): C 174.667 174.667 174.145 0.522 RESID 9 (N): CA 53.441 53.441 53.765 -0.324 RESID 9 (N): CB 38.480 38.480 37.560 0.920 RESID 9 (N): H 8.411 8.411 8.487 -0.076 RESID 10 (R): N 121.700 121.700 119.549 2.151 RESID 10 (R): HA 4.649 4.649 4.710 -0.061 RESID 10 (R): CA 53.147 53.147 53.625 -0.478 RESID 10 (R): CB 30.197 30.197 31.791 -1.594 RESID 10 (R): H 8.138 8.138 8.122 0.016 RESID 11 (P): HA 4.443 4.443 4.479 -0.036 RESID 11 (P): C 176.815 176.815 176.233 0.582 RESID 11 (P): CA 63.177 63.177 62.776 0.401 RESID 11 (P): CB 31.820 31.820 32.294 -0.474 RESID 12 (S): N 116.291 116.291 116.927 -0.636 RESID 12 (S): HA 4.418 4.418 4.579 -0.161 RESID 12 (S): C 173.702 173.702 173.370 0.332 RESID 12 (S): CA 58.031 58.031 58.325 -0.294 RESID 12 (S): CB 64.032 64.032 63.502 0.530 RESID 12 (S): H 8.325 8.325 8.418 -0.093 RESID 13 (A): N 126.862 126.862 125.727 1.135 RESID 13 (A): HA 4.388 4.388 4.452 -0.064 RESID 13 (A): CA 50.458 50.458 51.589 -1.131 RESID 13 (A): CB 18.257 18.257 19.007 -0.750 RESID 13 (A): H 8.166 8.166 8.240 -0.074 RESID 14 (P): C 176.368 176.368 176.327 0.041 RESID 14 (P): CA 62.937 62.937 62.616 0.321 RESID 14 (P): CB 32.022 32.022 31.720 0.302 RESID 15 (L): N 120.969 120.969 125.928 -4.959 RESID 15 (L): HA 4.258 4.258 4.411 -0.153 RESID 15 (L): C 176.124 176.124 178.102 -1.978 RESID 15 (L): CA 54.527 54.527 54.776 -0.249 RESID 15 (L): CB 43.418 43.418 41.974 1.444 RESID 15 (L): H 7.875 7.875 8.202 -0.327 RESID 16 (D): N 121.780 121.780 119.350 2.430 RESID 16 (D): HA 4.593 4.593 4.286 0.307 RESID 16 (D): C 176.208 176.208 178.355 -2.147 RESID 16 (D): CA 52.468 52.468 57.055 -4.587 RESID 16 (D): CB 41.629 41.629 40.283 1.345 RESID 16 (D): H 7.850 7.850 8.577 -0.727 RESID 17 (S): N 114.435 114.435 115.140 -0.705 RESID 17 (S): HA 4.120 4.120 3.995 0.125 RESID 17 (S): C 177.207 177.207 176.416 0.791 RESID 17 (S): CA 62.322 62.322 61.590 0.732 RESID 17 (S): H 8.658 8.658 8.296 0.362 RESID 18 (Q): N 122.403 122.403 118.729 3.674 RESID 18 (Q): HA 4.197 4.197 4.082 0.115 RESID 18 (Q): C 178.715 178.715 177.965 0.750 RESID 18 (Q): CA 58.113 58.113 58.509 -0.396 RESID 18 (Q): CB 28.040 28.040 27.933 0.107 RESID 18 (Q): H 8.140 8.140 8.001 0.139 RESID 19 (A): N 124.743 124.743 122.101 2.642 RESID 19 (A): HA 4.176 4.176 4.024 0.152 RESID 19 (A): C 180.616 180.616 179.575 1.041 RESID 19 (A): CA 54.605 54.605 54.477 0.128 RESID 19 (A): CB 19.028 19.028 17.895 1.133 RESID 19 (A): H 8.455 8.455 8.125 0.330 RESID 20 (A): N 119.089 119.089 121.203 -2.114 RESID 20 (A): HA 4.179 4.179 4.060 0.119 RESID 20 (A): C 179.239 179.239 179.350 -0.111 RESID 20 (A): CA 55.271 55.271 54.880 0.391 RESID 20 (A): CB 18.192 18.192 18.349 -0.157 RESID 20 (A): H 8.993 8.993 8.437 0.556 RESID 21 (A): N 119.226 119.226 121.136 -1.910 RESID 21 (A): HA 4.060 4.060 3.975 0.085 RESID 21 (A): C 180.230 180.230 179.815 0.415 RESID 21 (A): CA 55.143 55.143 55.057 0.086 RESID 21 (A): CB 18.028 18.028 17.983 0.045 RESID 21 (A): H 7.724 7.724 7.869 -0.145 RESID 22 (Q): N 119.310 119.310 118.727 0.583 RESID 22 (Q): HA 4.129 4.129 4.073 0.056 RESID 22 (Q): C 179.319 179.319 178.392 0.927 RESID 22 (Q): CA 58.762 58.762 58.794 -0.032 RESID 22 (Q): CB 28.029 28.029 28.535 -0.506 RESID 22 (Q): H 7.638 7.638 8.289 -0.651 RESID 23 (V): N 121.565 121.565 120.576 0.989 RESID 23 (V): HA 3.966 3.966 3.747 0.219 RESID 23 (V): C 178.026 178.026 178.165 -0.139 RESID 23 (V): CA 66.142 66.142 66.133 0.009 RESID 23 (V): CB 30.966 30.966 31.254 -0.288 RESID 23 (V): H 8.442 8.442 7.999 0.443 RESID 24 (A): N 121.400 121.400 121.892 -0.492 RESID 24 (A): HA 4.096 4.096 3.931 0.165 RESID 24 (A): C 178.758 178.758 179.771 -1.013 RESID 24 (A): CA 55.915 55.915 55.502 0.413 RESID 24 (A): CB 16.650 16.650 17.971 -1.321 RESID 24 (A): H 8.495 8.495 8.424 0.071 RESID 25 (S): N 112.138 112.138 114.254 -2.116 RESID 25 (S): HA 4.093 4.093 4.128 -0.035 RESID 25 (S): C 177.271 177.271 176.687 0.584 RESID 25 (S): CA 62.166 62.166 62.514 -0.348 RESID 25 (S): CB 63.032 63.032 63.218 -0.186 RESID 25 (S): H 7.936 7.936 8.129 -0.193 RESID 26 (T): N 119.701 119.701 116.330 3.371 RESID 26 (T): HA 4.380 4.380 3.992 0.388 RESID 26 (T): C 175.456 175.456 176.644 -1.188 RESID 26 (T): CA 67.129 67.129 66.042 1.087 RESID 26 (T): CB 68.800 68.800 68.727 0.073 RESID 26 (T): H 7.775 7.775 7.748 0.027 RESID 27 (L): N 119.270 119.270 121.038 -1.768 RESID 27 (L): HA 3.563 3.563 4.032 -0.469 RESID 27 (L): C 178.390 178.390 179.252 -0.862 RESID 27 (L): CA 57.669 57.669 57.191 0.478 RESID 27 (L): CB 42.030 42.030 41.298 0.732 RESID 27 (L): H 8.006 8.006 8.420 -0.414 RESID 28 (Q): N 115.843 115.843 119.851 -4.008 RESID 28 (Q): HA 3.804 3.804 4.032 -0.228 RESID 28 (Q): C 178.657 178.657 177.083 1.574 RESID 28 (Q): CA 58.712 58.712 58.657 0.055 RESID 28 (Q): CB 28.029 28.029 29.012 -0.983 RESID 28 (Q): H 8.485 8.485 8.035 0.450 RESID 29 (A): N 118.779 118.779 120.970 -2.191 RESID 29 (A): HA 4.008 4.008 4.062 -0.054 RESID 29 (A): C 178.259 178.259 179.890 -1.631 RESID 29 (A): CA 53.962 53.962 54.477 -0.515 RESID 29 (A): CB 18.738 18.738 18.796 -0.058 RESID 29 (A): H 7.432 7.432 7.707 -0.275 RESID 30 (L): N 113.442 113.442 119.214 -5.772 RESID 30 (L): HA 3.996 3.996 3.952 0.044 RESID 30 (L): C 175.924 175.924 176.372 -0.448 RESID 30 (L): CA 55.564 55.564 56.624 -1.060 RESID 30 (L): CB 42.266 42.266 41.509 0.757 RESID 30 (L): H 7.311 7.311 7.897 -0.586 RESID 31 (A): N 119.563 119.563 118.793 0.770 RESID 31 (A): HA 4.172 4.172 4.177 -0.005 RESID 31 (A): C 176.316 176.316 176.647 -0.331 RESID 31 (A): CA 51.656 51.656 53.013 -1.357 RESID 31 (A): CB 18.077 18.077 19.259 -1.182 RESID 31 (A): H 7.223 7.223 7.083 0.140 RESID 32 (T): N 114.613 114.613 111.464 3.149 RESID 32 (T): HA 4.950 4.950 4.126 0.824 RESID 32 (T): CA 58.129 58.129 61.929 -3.800 RESID 32 (T): CB 69.098 69.098 68.397 0.701 RESID 32 (T): H 8.399 8.399 8.334 0.065 RESID 33 (P): HA 4.438 4.438 4.156 0.282 RESID 33 (P): C 178.207 178.207 178.664 -0.457 RESID 33 (P): CA 66.905 66.905 65.924 0.981 RESID 33 (P): CB 31.264 31.264 31.658 -0.394 RESID 34 (S): N 110.767 110.767 112.716 -1.949 RESID 34 (S): HA 4.026 4.026 4.140 -0.114 RESID 34 (S): C 176.742 176.742 177.014 -0.272 RESID 34 (S): CA 61.782 61.782 61.578 0.204 RESID 34 (S): CB 62.432 62.432 62.691 -0.259 RESID 34 (S): H 8.407 8.407 8.403 0.004 RESID 35 (R): N 120.135 120.135 121.267 -1.132 RESID 35 (R): HA 4.054 4.054 4.151 -0.097 RESID 35 (R): C 178.283 178.283 178.745 -0.462 RESID 35 (R): CA 60.532 60.532 58.469 2.063 RESID 35 (R): CB 28.953 28.953 29.841 -0.888 RESID 35 (R): H 7.341 7.341 7.608 -0.267 RESID 36 (L): N 118.454 118.454 121.869 -3.415 RESID 36 (L): HA 4.054 4.054 4.083 -0.029 RESID 36 (L): C 180.643 180.643 179.140 1.503 RESID 36 (L): CA 57.809 57.809 58.260 -0.451 RESID 36 (L): CB 41.778 41.778 41.213 0.565 RESID 36 (L): H 8.226 8.226 7.822 0.404 RESID 37 (M): N 121.073 121.073 116.993 4.080 RESID 37 (M): HA 3.928 3.928 4.165 -0.237 RESID 37 (M): C 177.671 177.671 179.204 -1.533 RESID 37 (M): CA 60.613 60.613 58.887 1.726 RESID 37 (M): CB 33.128 33.128 32.166 0.962 RESID 37 (M): H 8.447 8.447 8.065 0.382 RESID 38 (I): N 118.239 118.239 120.636 -2.397 RESID 38 (I): HA 3.440 3.440 3.693 -0.253 RESID 38 (I): C 177.092 177.092 178.119 -1.027 RESID 38 (I): CA 65.675 65.675 64.689 0.986 RESID 38 (I): CB 38.255 38.255 37.530 0.725 RESID 38 (I): H 7.763 7.763 7.803 -0.040 RESID 39 (L): N 116.073 116.073 121.293 -5.220 RESID 39 (L): HA 3.826 3.826 4.011 -0.185 RESID 39 (L): C 178.941 178.941 178.444 0.497 RESID 39 (L): CA 58.031 58.031 58.457 -0.426 RESID 39 (L): CB 41.780 41.780 41.553 0.227 RESID 39 (L): H 8.538 8.538 8.440 0.099 RESID 40 (T): N 106.678 106.678 112.699 -6.021 RESID 40 (T): HA 3.932 3.932 3.945 -0.013 RESID 40 (T): C 177.747 177.747 177.059 0.688 RESID 40 (T): CA 65.536 65.536 65.948 -0.412 RESID 40 (T): CB 68.360 68.360 68.155 0.205 RESID 40 (T): H 8.086 8.086 8.368 -0.282 RESID 41 (Q): N 122.344 122.344 120.993 1.351 RESID 41 (Q): HA 4.006 4.006 4.087 -0.081 RESID 41 (Q): C 178.348 178.348 178.683 -0.335 RESID 41 (Q): CA 57.925 57.925 58.805 -0.880 RESID 41 (Q): CB 27.520 27.520 28.385 -0.865 RESID 41 (Q): H 7.593 7.593 7.696 -0.103 RESID 42 (L): N 116.302 116.302 119.082 -2.780 RESID 42 (L): C 178.418 178.418 179.657 -1.239 RESID 42 (L): CA 55.531 55.531 57.149 -1.618 RESID 42 (L): CB 41.349 41.349 41.735 -0.386 RESID 42 (L): H 7.570 7.570 8.086 -0.516 RESID 43 (R): N 119.954 119.954 118.682 1.272 RESID 43 (R): HA 3.915 3.915 3.994 -0.079 RESID 43 (R): C 177.205 177.205 178.323 -1.118 RESID 43 (R): CA 58.704 58.704 59.085 -0.381 RESID 43 (R): CB 29.443 29.443 30.080 -0.637 RESID 43 (R): H 7.612 7.612 8.142 -0.530 RESID 44 (N): N 114.682 114.682 117.235 -2.553 RESID 44 (N): HA 4.760 4.760 4.588 0.172 RESID 44 (N): C 174.507 174.507 175.195 -0.688 RESID 44 (N): CA 53.953 53.953 54.553 -0.600 RESID 44 (N): CB 39.030 39.030 39.397 -0.367 RESID 44 (N): H 7.567 7.567 7.753 -0.186 RESID 45 (G): N 109.113 109.113 105.719 3.394 RESID 45 (G): CA 44.268 44.268 44.534 -0.266 RESID 45 (G): H 7.361 7.361 7.289 0.072 RESID 46 (P): C 178.412 178.412 176.338 2.074 RESID 46 (P): CA 62.580 62.580 62.512 0.068 RESID 46 (P): CB 33.129 33.129 32.260 0.869 RESID 47 (L): N 120.363 120.363 116.153 4.210 RESID 47 (L): HA 5.031 5.031 4.782 0.249 RESID 47 (L): CA 52.550 52.550 52.913 -0.364 RESID 47 (L): CB 48.210 48.210 42.287 5.923 RESID 47 (L): H 8.252 8.252 7.828 0.424 RESID 48 (P): C 177.313 177.313 178.162 -0.849 RESID 48 (P): CA 61.835 61.835 62.388 -0.553 RESID 48 (P): CB 32.383 32.383 32.655 -0.272 RESID 49 (V): N 119.384 119.384 114.295 5.089 RESID 49 (V): HA 3.607 3.607 3.997 -0.390 RESID 49 (V): C 176.710 176.710 177.535 -0.825 RESID 49 (V): CA 66.188 66.188 65.967 0.221 RESID 49 (V): CB 31.581 31.581 31.578 0.003 RESID 49 (V): H 9.074 9.074 8.614 0.460 RESID 50 (T): N 111.293 111.293 113.038 -1.745 RESID 50 (T): HA 4.181 4.181 3.845 0.336 RESID 50 (T): C 176.717 176.717 176.173 0.544 RESID 50 (T): CA 65.063 65.063 66.082 -1.019 RESID 50 (T): CB 68.032 68.032 67.646 0.386 RESID 50 (T): H 7.848 7.848 8.418 -0.570 RESID 51 (D): N 120.138 120.138 120.795 -0.657 RESID 51 (D): HA 4.205 4.205 4.481 -0.276 RESID 51 (D): C 174.723 174.723 178.485 -3.762 RESID 51 (D): CA 56.781 56.781 57.016 -0.235 RESID 51 (D): CB 41.111 41.111 40.171 0.940 RESID 51 (D): H 7.108 7.108 8.450 -1.342 RESID 52 (L): N 121.089 121.089 121.114 -0.025 RESID 52 (L): HA 3.985 3.985 4.085 -0.100 RESID 52 (L): C 177.089 177.089 178.395 -1.306 RESID 52 (L): CA 58.161 58.161 57.620 0.541 RESID 52 (L): CB 41.780 41.780 41.006 0.774 RESID 52 (L): H 7.943 7.943 8.470 -0.527 RESID 53 (A): N 119.237 119.237 122.062 -2.825 RESID 53 (A): HA 3.872 3.872 3.945 -0.073 RESID 53 (A): C 179.466 179.466 179.569 -0.103 RESID 53 (A): CA 55.663 55.663 55.094 0.569 RESID 53 (A): CB 17.619 17.619 18.399 -0.780 RESID 53 (A): H 8.480 8.480 8.224 0.256 RESID 54 (E): N 115.655 115.655 119.014 -3.359 RESID 54 (E): HA 4.054 4.054 3.957 0.097 RESID 54 (E): C 179.073 179.073 178.917 0.156 RESID 54 (E): CA 58.827 58.827 58.738 0.089 RESID 54 (E): CB 29.400 29.400 29.634 -0.234 RESID 54 (E): H 7.705 7.705 7.872 -0.167 RESID 55 (A): N 120.276 120.276 121.066 -0.790 RESID 55 (A): HA 4.137 4.137 4.110 0.027 RESID 55 (A): C 179.771 179.771 178.950 0.821 RESID 55 (A): CA 54.661 54.661 54.539 0.122 RESID 55 (A): CB 18.235 18.235 19.281 -1.046 RESID 55 (A): H 7.928 7.928 7.725 0.203 RESID 56 (I): N 107.195 107.195 116.965 -9.770 RESID 56 (I): C 176.053 176.053 176.287 -0.234 RESID 56 (I): CA 60.551 60.551 62.714 -2.163 RESID 56 (I): CB 38.497 38.497 39.253 -0.756 RESID 56 (I): H 7.507 7.507 8.260 -0.753 RESID 57 (G): N 111.108 111.108 107.118 3.990 RESID 57 (G): C 174.421 174.421 173.567 0.854 RESID 57 (G): CA 46.960 46.960 44.879 2.081 RESID 57 (G): H 7.757 7.757 7.848 -0.091 RESID 58 (M): N 118.089 118.089 120.216 -2.127 RESID 58 (M): HA 3.933 3.933 4.080 -0.147 RESID 58 (M): C 174.157 174.157 174.218 -0.061 RESID 58 (M): CA 54.091 54.091 56.525 -2.434 RESID 58 (M): CB 38.062 38.062 32.813 5.249 RESID 58 (M): H 7.659 7.659 8.321 -0.662 RESID 59 (E): N 121.656 121.656 121.379 0.277 RESID 59 (E): HA 4.340 4.340 4.305 0.035 RESID 59 (E): C 178.355 178.355 176.343 2.012 RESID 59 (E): CA 56.643 56.643 56.505 0.138 RESID 59 (E): CB 30.029 30.029 30.220 -0.191 RESID 59 (E): H 8.523 8.523 8.673 -0.150 RESID 60 (Q): N 123.686 123.686 120.364 3.322 RESID 60 (Q): HA 4.214 4.214 4.051 0.163 RESID 60 (Q): C 177.961 177.961 177.841 0.120 RESID 60 (Q): CA 60.616 60.616 58.568 2.048 RESID 60 (Q): CB 29.015 29.015 28.382 0.633 RESID 60 (Q): H 9.009 9.009 8.635 0.374 RESID 61 (S): N 115.101 115.101 115.315 -0.214 RESID 61 (S): C 176.801 176.801 176.292 0.509 RESID 61 (S): CA 61.213 61.213 61.612 -0.399 RESID 61 (S): H 8.964 8.964 8.425 0.539 RESID 62 (A): N 126.069 126.069 122.838 3.231 RESID 62 (A): HA 4.351 4.351 4.077 0.274 RESID 62 (A): C 180.635 180.635 179.854 0.781 RESID 62 (A): CA 54.258 54.258 54.946 -0.688 RESID 62 (A): CB 18.623 18.623 18.293 0.330 RESID 62 (A): H 7.103 7.103 8.377 -1.274 RESID 63 (V): N 119.252 119.252 119.549 -0.297 RESID 63 (V): C 177.842 177.842 177.969 -0.127 RESID 63 (V): CA 66.798 66.798 65.941 0.857 RESID 63 (V): CB 31.264 31.264 31.459 -0.195 RESID 63 (V): H 7.971 7.971 7.722 0.249 RESID 64 (S): N 115.494 115.494 115.804 -0.310 RESID 64 (S): HA 4.034 4.034 3.915 0.119 RESID 64 (S): C 176.835 176.835 176.687 0.148 RESID 64 (S): CA 62.400 62.400 61.908 0.492 RESID 64 (S): CB 62.752 62.752 62.548 0.204 RESID 64 (S): H 8.743 8.743 8.419 0.324 RESID 65 (H): N 120.010 120.010 121.916 -1.906 RESID 65 (H): HA 4.360 4.360 4.244 0.116 RESID 65 (H): C 177.731 177.731 177.349 0.382 RESID 65 (H): CA 59.998 59.998 60.191 -0.193 RESID 65 (H): CB 29.934 29.934 30.132 -0.198 RESID 65 (H): H 7.804 7.804 8.513 -0.709 RESID 66 (Q): N 115.590 115.590 118.687 -3.097 RESID 66 (Q): HA 4.035 4.035 4.013 0.022 RESID 66 (Q): C 179.055 179.055 178.466 0.589 RESID 66 (Q): CA 57.530 57.530 58.843 -1.313 RESID 66 (Q): H 7.751 7.751 8.182 -0.431 RESID 67 (L): N 118.746 118.746 121.167 -2.421 RESID 67 (L): HA 3.947 3.947 3.912 0.035 RESID 67 (L): C 178.334 178.334 178.169 0.165 RESID 67 (L): CA 57.846 57.846 57.958 -0.112 RESID 67 (L): CB 41.103 41.103 41.493 -0.390 RESID 67 (L): H 8.648 8.648 8.598 0.050 RESID 68 (R): N 119.610 119.610 119.096 0.514 RESID 68 (R): HA 3.943 3.943 3.877 0.066 RESID 68 (R): C 178.807 178.807 178.594 0.213 RESID 68 (R): CA 59.377 59.377 59.490 -0.113 RESID 68 (R): CB 29.475 29.475 30.029 -0.554 RESID 68 (R): H 7.607 7.607 7.782 -0.175 RESID 69 (V): N 119.719 119.719 119.919 -0.200 RESID 69 (V): HA 3.633 3.633 3.512 0.121 RESID 69 (V): C 178.690 178.690 178.000 0.690 RESID 69 (V): CA 66.454 66.454 66.451 0.003 RESID 69 (V): CB 31.779 31.779 31.765 0.014 RESID 69 (V): H 7.259 7.259 7.671 -0.412 RESID 70 (L): N 117.532 117.532 119.136 -1.604 RESID 70 (L): HA 3.948 3.948 3.858 0.090 RESID 70 (L): C 179.144 179.144 178.805 0.339 RESID 70 (L): CA 57.750 57.750 58.052 -0.302 RESID 70 (L): CB 41.860 41.860 41.281 0.579 RESID 70 (L): H 8.375 8.375 8.372 0.003 RESID 71 (R): N 122.498 122.498 119.157 3.341 RESID 71 (R): HA 3.931 3.931 3.916 0.015 RESID 71 (R): C 180.499 180.499 178.674 1.825 RESID 71 (R): CA 58.777 58.777 59.494 -0.717 RESID 71 (R): CB 30.155 30.155 30.052 0.103 RESID 71 (R): H 8.822 8.822 8.499 0.323 RESID 72 (N): N 121.816 121.816 117.202 4.614 RESID 72 (N): C 177.170 177.170 177.908 -0.738 RESID 72 (N): CA 55.777 55.777 55.447 0.330 RESID 72 (N): CB 37.734 37.734 38.085 -0.351 RESID 72 (N): H 8.144 8.144 7.716 0.428 RESID 73 (L): N 117.044 117.044 118.344 -1.300 RESID 73 (L): HA 4.345 4.345 4.162 0.183 RESID 73 (L): C 176.984 176.984 178.018 -1.034 RESID 73 (L): CA 55.125 55.125 56.292 -1.167 RESID 73 (L): CB 43.269 43.269 42.383 0.886 RESID 73 (L): H 7.804 7.804 7.546 0.258 RESID 74 (G): N 106.621 106.621 107.494 -0.873 RESID 74 (G): C 173.266 173.266 173.442 -0.176 RESID 74 (G): CA 46.022 46.022 44.702 1.320 RESID 74 (G): H 7.851 7.851 8.027 -0.176 RESID 75 (L): N 114.582 114.582 116.558 -1.976 RESID 75 (L): C 177.562 177.562 174.705 2.857 RESID 75 (L): CA 56.031 56.031 55.298 0.733 RESID 75 (L): CB 44.444 44.444 42.892 1.552 RESID 75 (L): H 7.808 7.808 7.724 0.084 RESID 76 (V): N 110.980 110.980 115.708 -4.728 RESID 76 (V): HA 4.527 4.527 4.624 -0.097 RESID 76 (V): C 173.922 173.922 174.201 -0.279 RESID 76 (V): CA 57.943 57.943 60.911 -2.968 RESID 76 (V): CB 36.029 36.029 35.588 0.441 RESID 76 (V): H 7.079 7.079 7.308 -0.229 RESID 77 (V): N 118.619 118.619 121.012 -2.393 RESID 77 (V): HA 5.302 5.302 4.560 0.742 RESID 77 (V): C 174.041 174.041 174.578 -0.537 RESID 77 (V): CA 59.999 59.999 60.837 -0.838 RESID 77 (V): H 9.024 9.024 9.205 -0.181 RESID 78 (G): N 109.451 109.451 110.065 -0.614 RESID 78 (G): C 172.225 172.225 172.860 -0.635 RESID 78 (G): CA 44.462 44.462 44.381 0.081 RESID 78 (G): H 8.265 8.265 8.389 -0.124 RESID 79 (D): N 122.826 122.826 123.291 -0.465 RESID 79 (D): HA 4.746 4.746 4.824 -0.078 RESID 79 (D): C 174.817 174.817 175.137 -0.320 RESID 79 (D): CA 53.111 53.111 53.112 -0.001 RESID 79 (D): CB 43.655 43.655 42.697 0.958 RESID 79 (D): H 8.479 8.479 8.126 0.353 RESID 80 (R): N 122.613 122.613 125.663 -3.050 RESID 80 (R): HA 4.412 4.412 4.513 -0.101 RESID 80 (R): C 175.546 175.546 175.174 0.372 RESID 80 (R): CA 56.318 56.318 55.662 0.656 RESID 80 (R): CB 30.376 30.376 31.905 -1.529 RESID 80 (R): H 8.580 8.580 8.658 -0.078 RESID 81 (A): N 129.263 129.263 130.243 -0.980 RESID 81 (A): HA 4.452 4.452 4.666 -0.214 RESID 81 (A): C 177.126 177.126 177.261 -0.135 RESID 81 (A): CA 51.620 51.620 51.606 0.014 RESID 81 (A): CB 19.260 19.260 19.955 -0.695 RESID 81 (A): H 8.396 8.396 8.548 -0.152 RESID 82 (G): N 112.739 112.739 112.758 -0.019 RESID 82 (G): C 174.856 174.856 175.377 -0.521 RESID 82 (G): CA 46.392 46.392 47.425 -1.033 RESID 82 (G): H 8.641 8.641 8.846 -0.205 RESID 83 (R): N 124.780 124.780 122.546 2.234 RESID 83 (R): HA 4.323 4.323 4.552 -0.229 RESID 83 (R): C 176.339 176.339 175.096 1.243 RESID 83 (R): CA 56.690 56.690 55.373 1.317 RESID 83 (R): CB 30.221 30.221 32.331 -2.110 RESID 83 (R): H 8.728 8.728 8.247 0.481 RESID 84 (S): N 114.678 114.678 117.999 -3.321 RESID 84 (S): C 172.869 172.869 172.720 0.149 RESID 84 (S): CA 56.834 56.834 57.986 -1.153 RESID 84 (S): CB 65.191 65.191 64.431 0.760 RESID 84 (S): H 7.821 7.821 8.391 -0.570 RESID 85 (I): N 122.996 122.996 128.457 -5.461 RESID 85 (I): C 175.521 175.521 174.044 1.477 RESID 85 (I): CA 60.235 60.235 59.103 1.131 RESID 85 (I): CB 38.136 38.136 40.736 -2.600 RESID 85 (I): H 8.232 8.232 8.530 -0.298 RESID 86 (V): N 121.845 121.845 122.667 -0.822 RESID 86 (V): HA 4.310 4.310 4.318 -0.008 RESID 86 (V): C 174.818 174.818 173.727 1.091 RESID 86 (V): CA 59.738 59.738 58.842 0.896 RESID 86 (V): CB 34.221 34.221 34.455 -0.233 RESID 86 (V): H 8.495 8.495 8.259 0.236 RESID 87 (Y): N 125.020 125.020 120.092 4.928 RESID 87 (Y): HA 4.319 4.319 4.823 -0.504 RESID 87 (Y): C 173.808 173.808 175.303 -1.495 RESID 87 (Y): CA 57.465 57.465 56.876 0.589 RESID 87 (Y): CB 41.480 41.480 40.525 0.955 RESID 87 (Y): H 8.488 8.488 7.969 0.519 RESID 88 (S): N 110.681 110.681 114.390 -3.709 RESID 88 (S): HA 5.414 5.414 4.802 0.612 RESID 88 (S): C 174.693 174.693 172.961 1.732 RESID 88 (S): CA 56.113 56.113 57.275 -1.162 RESID 88 (S): CB 66.309 66.309 66.895 -0.586 RESID 88 (S): H 8.718 8.718 9.219 -0.501 RESID 89 (L): N 119.612 119.612 122.629 -3.017 RESID 89 (L): HA 4.927 4.927 4.350 0.577 RESID 89 (L): C 179.031 179.031 178.097 0.934 RESID 89 (L): CA 55.325 55.325 55.408 -0.083 RESID 89 (L): CB 41.720 41.720 42.120 -0.400 RESID 89 (L): H 9.034 9.034 8.543 0.491 RESID 90 (Y): N 120.540 120.540 125.083 -4.543 RESID 90 (Y): HA 4.622 4.622 4.146 0.476 RESID 90 (Y): CA 61.712 61.712 60.868 0.844 RESID 90 (Y): H 8.075 8.075 8.534 -0.459 RESID 93 (H): C 177.850 177.850 177.208 0.642 RESID 94 (V): N 120.211 120.211 118.968 1.243 RESID 94 (V): HA 3.501 3.501 3.667 -0.166 RESID 94 (V): C 176.785 176.785 177.559 -0.774 RESID 94 (V): CA 66.666 66.666 66.459 0.207 RESID 94 (V): CB 31.637 31.637 31.075 0.562 RESID 94 (V): H 8.164 8.164 8.402 -0.238 RESID 95 (A): N 119.221 119.221 119.996 -0.775 RESID 95 (A): HA 3.790 3.790 3.975 -0.185 RESID 95 (A): C 177.979 177.979 179.655 -1.676 RESID 95 (A): CA 55.479 55.479 55.229 0.250 RESID 95 (A): CB 18.110 18.110 18.098 0.013 RESID 95 (A): H 6.942 6.942 8.234 -1.292 RESID 96 (Q): N 115.416 115.416 119.443 -4.027 RESID 96 (Q): HA 4.035 4.035 4.096 -0.061 RESID 96 (Q): C 177.993 177.993 178.289 -0.296 RESID 96 (Q): CA 58.842 58.842 58.660 0.182 RESID 96 (Q): CB 28.029 28.029 28.293 -0.264 RESID 96 (Q): H 7.795 7.795 7.868 -0.073 RESID 97 (L): N 120.758 120.758 120.091 0.667 RESID 97 (L): HA 3.849 3.849 4.089 -0.240 RESID 97 (L): C 177.974 177.974 179.330 -1.356 RESID 97 (L): CA 59.282 59.282 58.299 0.983 RESID 97 (L): CB 41.046 41.046 41.401 -0.354 RESID 97 (L): H 8.197 8.197 7.924 0.273 RESID 98 (L): N 117.567 117.567 120.473 -2.906 RESID 98 (L): HA 3.830 3.830 3.924 -0.094 RESID 98 (L): C 178.219 178.219 178.453 -0.234 RESID 98 (L): CA 57.730 57.730 58.596 -0.866 RESID 98 (L): CB 41.862 41.862 41.614 0.248 RESID 98 (L): H 7.660 7.660 8.279 -0.619 RESID 99 (D): N 118.607 118.607 119.488 -0.881 RESID 99 (D): HA 4.109 4.109 4.294 -0.185 RESID 99 (D): C 179.382 179.382 178.619 0.763 RESID 99 (D): CA 58.035 58.035 57.789 0.246 RESID 99 (D): CB 39.839 39.839 40.509 -0.670 RESID 99 (D): H 8.295 8.295 8.503 -0.208 RESID 100 (E): N 117.542 117.542 119.692 -2.150 RESID 100 (E): HA 3.849 3.849 4.131 -0.282 RESID 100 (E): C 179.389 179.389 179.075 0.314 RESID 100 (E): CA 58.023 58.023 59.379 -1.356 RESID 100 (E): CB 29.029 29.029 29.220 -0.191 RESID 100 (E): H 8.334 8.334 7.930 0.404 RESID 101 (A): N 122.890 122.890 123.035 -0.145 RESID 101 (A): HA 3.998 3.998 4.187 -0.189 RESID 101 (A): C 180.184 180.184 180.043 0.141 RESID 101 (A): CA 55.520 55.520 55.329 0.191 RESID 101 (A): CB 17.619 17.619 18.245 -0.626 RESID 101 (A): H 8.550 8.550 8.095 0.455 RESID 102 (I): N 119.952 119.952 119.066 0.886 RESID 102 (I): HA 3.589 3.589 3.714 -0.125 RESID 102 (I): C 178.114 178.114 177.831 0.283 RESID 102 (I): CA 65.376 65.376 65.013 0.364 RESID 102 (I): CB 38.029 38.029 37.034 0.995 RESID 102 (I): H 8.493 8.493 8.637 -0.144 RESID 103 (Y): N 120.625 120.625 121.661 -1.036 RESID 103 (Y): HA 4.171 4.171 4.138 0.033 RESID 103 (Y): C 179.772 179.772 177.985 1.787 RESID 103 (Y): CA 60.724 60.724 61.746 -1.022 RESID 103 (Y): CB 37.500 37.500 38.214 -0.714 RESID 103 (Y): H 8.520 8.520 8.558 -0.038 RESID 104 (H): N 117.456 117.456 118.630 -1.174 RESID 104 (H): HA 4.425 4.425 4.183 0.242 RESID 104 (H): C 176.377 176.377 177.771 -1.394 RESID 104 (H): CA 60.043 60.043 59.089 0.954 RESID 104 (H): CB 29.029 29.029 29.709 -0.680 RESID 104 (H): H 8.622 8.622 8.816 -0.194 RESID 105 (S): N 113.596 113.596 113.139 0.457 RESID 105 (S): C 176.712 176.712 176.391 0.321 RESID 105 (S): CA 61.852 61.852 60.580 1.272 RESID 105 (S): CB 63.550 63.550 63.048 0.502 RESID 105 (S): H 7.900 7.900 7.914 -0.014 RESID 106 (E): N 119.022 119.022 122.014 -2.992 RESID 106 (E): HA 4.013 4.013 3.946 0.067 RESID 106 (E): C 177.902 177.902 177.657 0.245 RESID 106 (E): CA 58.031 58.031 58.605 -0.574 RESID 106 (E): CB 29.279 29.279 29.776 -0.497 RESID 106 (E): H 8.181 8.181 8.086 0.095 RESID 107 (H): N 116.482 116.482 118.021 -1.539 RESID 107 (H): HA 4.407 4.407 4.191 0.216 RESID 107 (H): C 175.575 175.575 176.743 -1.168 RESID 107 (H): CA 57.343 57.343 58.304 -0.961 RESID 107 (H): CB 28.580 28.580 29.770 -1.190 RESID 107 (H): H 7.770 7.770 7.736 0.034 RESID 108 (L): N 120.346 120.346 119.098 1.248 RESID 108 (L): HA 4.054 4.054 3.820 0.234 RESID 108 (L): C 177.404 177.404 177.440 -0.036 RESID 108 (L): CA 55.991 55.991 56.106 -0.115 RESID 108 (L): CB 42.030 42.030 41.359 0.671 RESID 108 (L): H 7.682 7.682 7.756 -0.074 RESID 109 (H): N 117.222 117.222 115.816 1.406 RESID 109 (H): HA 4.054 4.054 4.199 -0.145 RESID 109 (H): C 174.606 174.606 175.218 -0.612 RESID 109 (H): CA 56.029 56.029 56.532 -0.503 RESID 109 (H): CB 28.517 28.517 29.166 -0.649 RESID 109 (H): H 8.030 8.030 8.290 -0.260 RESID 110 (L): N 121.114 121.114 114.750 6.364 RESID 110 (L): HA 4.298 4.298 4.281 0.017 RESID 110 (L): C 178.028 178.028 177.599 0.429 RESID 110 (L): CA 55.574 55.574 56.034 -0.460 RESID 110 (L): CB 42.076 42.076 42.188 -0.112 RESID 110 (L): H 7.973 7.973 7.679 0.294 RESID 111 (G): N 108.631 108.631 106.288 2.343 RESID 111 (G): C 174.606 174.606 174.092 0.514 RESID 111 (G): CA 45.580 45.580 44.509 1.071 RESID 111 (G): H 8.255 8.255 8.077 0.178 RESID 112 (L): N 121.022 121.022 118.513 2.509 RESID 112 (L): HA 4.359 4.359 4.860 -0.501 RESID 112 (L): C 177.701 177.701 176.980 0.721 RESID 112 (L): CA 55.476 55.476 52.186 3.290 RESID 112 (L): CB 41.899 41.899 42.347 -0.448 RESID 112 (L): H 7.981 7.981 7.552 0.429 RESID 113 (S): N 115.471 115.471 115.855 -0.384 RESID 113 (S): HA 4.432 4.432 4.693 -0.261 RESID 113 (S): C 174.381 174.381 174.423 -0.042 RESID 113 (S): CA 58.527 58.527 58.018 0.509 RESID 113 (S): CB 63.593 63.593 63.849 -0.256 RESID 113 (S): H 8.215 8.215 8.300 -0.085 RESID 114 (D): N 121.696 121.696 124.062 -2.366 RESID 114 (D): HA 4.427 4.427 4.445 -0.018 RESID 114 (D): C 175.958 175.958 175.085 0.873 RESID 114 (D): CA 54.213 54.213 55.665 -1.452 RESID 114 (D): CB 41.030 41.030 41.686 -0.656 RESID 114 (D): H 8.203 8.203 8.882 -0.679 RESID 115 (R): N 120.088 120.088 117.667 2.421 RESID 115 (R): HA 4.272 4.272 4.538 -0.266 RESID 115 (R): C 175.792 175.792 174.437 1.355 RESID 115 (R): CA 55.735 55.735 55.917 -0.182 RESID 115 (R): CB 30.586 30.586 31.609 -1.023 RESID 115 (R): H 8.016 8.016 7.729 0.287 RESID 116 (H): N 120.597 120.597 119.893 0.704 RESID 116 (H): CA 53.697 53.697 56.727 -3.030 RESID 116 (H): CB 29.299 29.299 28.739 0.560 RESID 116 (H): H 8.385 8.385 8.340 0.045 RESID 117 (P): HA 4.482 4.482 3.742 0.740 RESID 117 (P): C 177.090 177.090 177.634 -0.544 RESID 117 (P): CA 63.177 63.177 64.452 -1.275 RESID 117 (P): CB 31.820 31.820 31.815 0.005 RESID 118 (S): N 116.220 116.220 113.638 2.582 RESID 118 (S): HA 4.465 4.465 4.227 0.238 RESID 118 (S): C 174.287 174.287 174.509 -0.222 RESID 118 (S): CA 58.110 58.110 59.348 -1.238 RESID 118 (S): CB 63.750 63.750 62.975 0.775 RESID 118 (S): H 8.487 8.487 7.919 0.568 RESID 119 (A): N 126.082 126.082 123.163 2.919 RESID 119 (A): HA 4.439 4.439 4.392 0.047 RESID 119 (A): C 176.879 176.879 176.519 0.360 RESID 119 (A): CA 52.449 52.449 52.783 -0.334 RESID 119 (A): CB 19.483 19.483 19.683 -0.200 RESID 119 (A): H 8.295 8.295 8.091 0.204 N HA C CA CB H RESID 4 (G): 3.540 ----- -1.539 -0.039 ----- 0.196 RESID 5 (V): 2.794 0.160 -0.156 -1.686 1.376 0.976 RESID 6 (E): 3.346 0.307 0.236 -0.557 -0.023 1.059 RESID 7 (G): -1.722 ----- 0.103 0.309 ----- 0.008 RESID 8 (R): -2.110 -0.000 -0.296 -0.168 0.026 -0.370 RESID 9 (N): 4.514 -0.065 0.522 -0.324 0.920 -0.076 RESID 10 (R): 2.151 -0.061 ----- -0.478 -1.594 0.016 RESID 11 (P): ----- -0.036 0.582 0.401 -0.474 ----- RESID 12 (S): -0.636 -0.161 0.332 -0.294 0.530 -0.093 RESID 13 (A): 1.135 -0.064 ----- -1.131 -0.750 -0.074 RESID 14 (P): ----- ----- 0.041 0.321 0.302 ----- RESID 15 (L): -4.959 -0.153 -1.978 -0.249 1.444 -0.327 RESID 16 (D): 2.430 0.307 -2.147 -4.587 1.345 -0.727 RESID 17 (S): -0.705 0.125 0.791 0.732 ----- 0.362 RESID 18 (Q): 3.674 0.115 0.750 -0.396 0.107 0.139 RESID 19 (A): 2.642 0.152 1.041 0.128 1.133 0.330 RESID 20 (A): -2.114 0.119 -0.111 0.391 -0.157 0.556 RESID 21 (A): -1.910 0.085 0.415 0.086 0.045 -0.145 RESID 22 (Q): 0.583 0.056 0.927 -0.032 -0.506 -0.651 RESID 23 (V): 0.989 0.219 -0.139 0.009 -0.288 0.443 RESID 24 (A): -0.492 0.165 -1.013 0.413 -1.321 0.071 RESID 25 (S): -2.116 -0.035 0.584 -0.348 -0.186 -0.193 RESID 26 (T): 3.371 0.388 -1.188 1.087 0.073 0.027 RESID 27 (L): -1.768 -0.469 -0.862 0.478 0.732 -0.414 RESID 28 (Q): -4.008 -0.228 1.574 0.055 -0.983 0.450 RESID 29 (A): -2.191 -0.054 -1.631 -0.515 -0.058 -0.275 RESID 30 (L): -5.772 0.044 -0.448 -1.060 0.757 -0.586 RESID 31 (A): 0.770 -0.005 -0.331 -1.357 -1.182 0.140 RESID 32 (T): 3.149 0.824 ----- -3.800 0.701 0.065 RESID 33 (P): ----- 0.282 -0.457 0.981 -0.394 ----- RESID 34 (S): -1.949 -0.114 -0.272 0.204 -0.259 0.004 RESID 35 (R): -1.132 -0.097 -0.462 2.063 -0.888 -0.267 RESID 36 (L): -3.415 -0.029 1.503 -0.451 0.565 0.404 RESID 37 (M): 4.080 -0.237 -1.533 1.726 0.962 0.382 RESID 38 (I): -2.397 -0.253 -1.027 0.986 0.725 -0.040 RESID 39 (L): -5.220 -0.185 0.497 -0.426 0.227 0.099 RESID 40 (T): -6.021 -0.013 0.688 -0.412 0.205 -0.282 RESID 41 (Q): 1.351 -0.081 -0.335 -0.880 -0.865 -0.103 RESID 42 (L): -2.780 ----- -1.239 -1.618 -0.386 -0.516 RESID 43 (R): 1.272 -0.079 -1.118 -0.381 -0.637 -0.530 RESID 44 (N): -2.553 0.172 -0.688 -0.600 -0.367 -0.186 RESID 45 (G): 3.394 ----- ----- -0.266 ----- 0.072 RESID 46 (P): ----- ----- 2.074 0.068 0.869 ----- RESID 47 (L): 4.210 0.249 ----- -0.364 5.923 0.424 RESID 48 (P): ----- ----- -0.849 -0.553 -0.272 ----- RESID 49 (V): 5.089 -0.390 -0.825 0.221 0.003 0.460 RESID 50 (T): -1.745 0.336 0.544 -1.019 0.386 -0.570 RESID 51 (D): -0.657 -0.276 -3.762 -0.235 0.940 -1.342 RESID 52 (L): -0.025 -0.100 -1.306 0.541 0.774 -0.527 RESID 53 (A): -2.825 -0.073 -0.103 0.569 -0.780 0.256 RESID 54 (E): -3.359 0.097 0.156 0.089 -0.234 -0.167 RESID 55 (A): -0.790 0.027 0.821 0.122 -1.046 0.203 RESID 56 (I): -9.770 ----- -0.234 -2.163 -0.756 -0.753 RESID 57 (G): 3.990 ----- 0.854 2.081 ----- -0.091 RESID 58 (M): -2.127 -0.147 -0.061 -2.434 5.249 -0.662 RESID 59 (E): 0.277 0.035 2.012 0.138 -0.191 -0.150 RESID 60 (Q): 3.322 0.163 0.120 2.048 0.633 0.374 RESID 61 (S): -0.214 ----- 0.509 -0.399 ----- 0.539 RESID 62 (A): 3.231 0.274 0.781 -0.688 0.330 -1.274 RESID 63 (V): -0.297 ----- -0.127 0.857 -0.195 0.249 RESID 64 (S): -0.310 0.119 0.148 0.492 0.204 0.324 RESID 65 (H): -1.906 0.116 0.382 -0.193 -0.198 -0.709 RESID 66 (Q): -3.097 0.022 0.589 -1.313 ----- -0.431 RESID 67 (L): -2.421 0.035 0.165 -0.112 -0.390 0.050 RESID 68 (R): 0.514 0.066 0.213 -0.113 -0.554 -0.175 RESID 69 (V): -0.200 0.121 0.690 0.003 0.014 -0.412 RESID 70 (L): -1.604 0.090 0.339 -0.302 0.579 0.003 RESID 71 (R): 3.341 0.015 1.825 -0.717 0.103 0.323 RESID 72 (N): 4.614 ----- -0.738 0.330 -0.351 0.428 RESID 73 (L): -1.300 0.183 -1.034 -1.167 0.886 0.258 RESID 74 (G): -0.873 ----- -0.176 1.320 ----- -0.176 RESID 75 (L): -1.976 ----- 2.857 0.733 1.552 0.084 RESID 76 (V): -4.728 -0.097 -0.279 -2.968 0.441 -0.229 RESID 77 (V): -2.393 0.742 -0.537 -0.838 ----- -0.181 RESID 78 (G): -0.614 ----- -0.635 0.081 ----- -0.124 RESID 79 (D): -0.465 -0.078 -0.320 -0.001 0.958 0.353 RESID 80 (R): -3.050 -0.101 0.372 0.656 -1.529 -0.078 RESID 81 (A): -0.980 -0.214 -0.135 0.014 -0.695 -0.152 RESID 82 (G): -0.019 ----- -0.521 -1.033 ----- -0.205 RESID 83 (R): 2.234 -0.229 1.243 1.317 -2.110 0.481 RESID 84 (S): -3.321 ----- 0.149 -1.153 0.760 -0.570 RESID 85 (I): -5.461 ----- 1.477 1.131 -2.600 -0.298 RESID 86 (V): -0.822 -0.008 1.091 0.896 -0.233 0.236 RESID 87 (Y): 4.928 -0.504 -1.495 0.589 0.955 0.519 RESID 88 (S): -3.709 0.612 1.732 -1.162 -0.586 -0.501 RESID 89 (L): -3.017 0.577 0.934 -0.083 -0.400 0.491 RESID 90 (Y): -4.543 0.476 ----- 0.844 ----- -0.459 RESID 93 (H): ----- ----- 0.642 ----- ----- ----- RESID 94 (V): 1.243 -0.166 -0.774 0.207 0.562 -0.238 RESID 95 (A): -0.775 -0.185 -1.676 0.250 0.013 -1.292 RESID 96 (Q): -4.027 -0.061 -0.296 0.182 -0.264 -0.073 RESID 97 (L): 0.667 -0.240 -1.356 0.983 -0.354 0.273 RESID 98 (L): -2.906 -0.094 -0.234 -0.866 0.248 -0.619 RESID 99 (D): -0.881 -0.185 0.763 0.246 -0.670 -0.208 RESID 100 (E): -2.150 -0.282 0.314 -1.356 -0.191 0.404 RESID 101 (A): -0.145 -0.189 0.141 0.191 -0.626 0.455 RESID 102 (I): 0.886 -0.125 0.283 0.364 0.995 -0.144 RESID 103 (Y): -1.036 0.033 1.787 -1.022 -0.714 -0.038 RESID 104 (H): -1.174 0.242 -1.394 0.954 -0.680 -0.194 RESID 105 (S): 0.457 ----- 0.321 1.272 0.502 -0.014 RESID 106 (E): -2.992 0.067 0.245 -0.574 -0.497 0.095 RESID 107 (H): -1.539 0.216 -1.168 -0.961 -1.190 0.034 RESID 108 (L): 1.248 0.234 -0.036 -0.115 0.671 -0.074 RESID 109 (H): 1.406 -0.145 -0.612 -0.503 -0.649 -0.260 RESID 110 (L): 6.364 0.017 0.429 -0.460 -0.112 0.294 RESID 111 (G): 2.343 ----- 0.514 1.071 ----- 0.178 RESID 112 (L): 2.509 -0.501 0.721 3.290 -0.448 0.429 RESID 113 (S): -0.384 -0.261 -0.042 0.509 -0.256 -0.085 RESID 114 (D): -2.366 -0.018 0.873 -1.452 -0.656 -0.679 RESID 115 (R): 2.421 -0.266 1.355 -0.182 -1.023 0.287 RESID 116 (H): 0.704 ----- ----- -3.030 0.560 0.045 RESID 117 (P): ----- 0.740 -0.544 -1.275 0.005 ----- RESID 118 (S): 2.582 0.238 -0.222 -1.238 0.775 0.568 RESID 119 (A): 2.919 0.047 0.360 -0.334 -0.200 0.204 DATA CS_STAT_INFO N RMS: 2.887 ppm Count: 107 Average Difference: 0.358 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 108 Average Difference: -0.035 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 108 Average Difference: 0.004 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 114 Average Difference: 0.170 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 101 Average Difference: -0.052 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 107 Average Difference: 0.046 +/- 0.426 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 174.824 0.352 RESID 3 (H): CA 55.900 55.900 55.215 0.686 RESID 3 (H): CB 30.029 30.029 30.687 -0.658 RESID 4 (G): N 110.613 110.613 109.680 0.933 RESID 4 (G): C 174.068 174.068 174.141 -0.073 RESID 4 (G): CA 45.141 45.141 44.891 0.250 RESID 4 (G): H 8.500 8.500 8.411 0.089 RESID 5 (V): N 119.318 119.318 122.898 -3.580 RESID 5 (V): HA 4.128 4.128 3.883 0.245 RESID 5 (V): C 176.361 176.361 176.501 -0.140 RESID 5 (V): CA 61.987 61.987 63.684 -1.697 RESID 5 (V): CB 32.635 32.635 32.140 0.495 RESID 5 (V): H 8.094 8.094 8.224 -0.130 RESID 6 (E): N 124.369 124.369 119.791 4.578 RESID 6 (E): HA 4.288 4.288 4.251 0.037 RESID 6 (E): C 177.012 177.012 175.690 1.322 RESID 6 (E): CA 56.699 56.699 56.702 -0.003 RESID 6 (E): CB 30.029 30.029 30.075 -0.046 RESID 6 (E): H 8.545 8.545 7.993 0.552 RESID 7 (G): N 109.747 109.747 106.701 3.046 RESID 7 (G): C 174.117 174.117 173.444 0.673 RESID 7 (G): CA 45.568 45.568 44.539 1.029 RESID 7 (G): H 8.352 8.352 8.086 0.266 RESID 8 (R): N 120.059 120.059 121.850 -1.791 RESID 8 (R): HA 4.342 4.342 4.378 -0.036 RESID 8 (R): C 176.016 176.016 175.570 0.446 RESID 8 (R): CA 55.833 55.833 55.575 0.258 RESID 8 (R): CB 30.444 30.444 29.639 0.805 RESID 8 (R): H 8.084 8.084 8.542 -0.458 RESID 9 (N): N 119.379 119.379 119.494 -0.115 RESID 9 (N): HA 4.332 4.332 4.533 -0.201 RESID 9 (N): C 174.667 174.667 175.189 -0.522 RESID 9 (N): CA 53.441 53.441 54.229 -0.788 RESID 9 (N): CB 38.480 38.480 38.660 -0.180 RESID 9 (N): H 8.411 8.411 8.214 0.197 RESID 10 (R): N 121.700 121.700 115.027 6.673 RESID 10 (R): HA 4.649 4.649 4.128 0.521 RESID 10 (R): CA 53.147 53.147 55.771 -2.624 RESID 10 (R): CB 30.197 30.197 27.295 2.902 RESID 10 (R): H 8.138 8.138 8.571 -0.433 RESID 11 (P): HA 4.443 4.443 4.502 -0.059 RESID 11 (P): C 176.815 176.815 176.473 0.342 RESID 11 (P): CA 63.177 63.177 63.821 -0.644 RESID 11 (P): CB 31.820 31.820 31.600 0.220 RESID 12 (S): N 116.291 116.291 110.847 5.444 RESID 12 (S): HA 4.418 4.418 4.583 -0.165 RESID 12 (S): C 173.702 173.702 175.085 -1.383 RESID 12 (S): CA 58.031 58.031 57.810 0.221 RESID 12 (S): CB 64.032 64.032 64.243 -0.212 RESID 12 (S): H 8.325 8.325 7.685 0.640 RESID 13 (A): N 126.862 126.862 125.584 1.278 RESID 13 (A): HA 4.388 4.388 4.494 -0.106 RESID 13 (A): CA 50.458 50.458 53.025 -2.567 RESID 13 (A): CB 18.257 18.257 17.861 0.396 RESID 13 (A): H 8.166 8.166 7.667 0.499 RESID 14 (P): C 176.368 176.368 177.209 -0.841 RESID 14 (P): CA 62.937 62.937 62.898 0.039 RESID 14 (P): CB 32.022 32.022 32.136 -0.114 RESID 15 (L): N 120.969 120.969 123.158 -2.189 RESID 15 (L): HA 4.258 4.258 4.639 -0.381 RESID 15 (L): C 176.124 176.124 177.917 -1.793 RESID 15 (L): CA 54.527 54.527 56.581 -2.054 RESID 15 (L): CB 43.418 43.418 41.391 2.027 RESID 15 (L): H 7.875 7.875 8.175 -0.300 RESID 16 (D): N 121.780 121.780 120.406 1.374 RESID 16 (D): HA 4.593 4.593 4.328 0.265 RESID 16 (D): C 176.208 176.208 178.477 -2.269 RESID 16 (D): CA 52.468 52.468 57.388 -4.920 RESID 16 (D): CB 41.629 41.629 39.619 2.010 RESID 16 (D): H 7.850 7.850 8.741 -0.891 RESID 17 (S): N 114.435 114.435 114.277 0.158 RESID 17 (S): HA 4.120 4.120 4.007 0.113 RESID 17 (S): C 177.207 177.207 176.755 0.452 RESID 17 (S): CA 62.322 62.322 61.240 1.082 RESID 17 (S): H 8.658 8.658 8.245 0.413 RESID 18 (Q): N 122.403 122.403 121.217 1.186 RESID 18 (Q): HA 4.197 4.197 4.041 0.156 RESID 18 (Q): C 178.715 178.715 178.332 0.383 RESID 18 (Q): CA 58.113 58.113 58.497 -0.384 RESID 18 (Q): CB 28.040 28.040 28.436 -0.396 RESID 18 (Q): H 8.140 8.140 8.567 -0.427 RESID 19 (A): N 124.743 124.743 121.849 2.894 RESID 19 (A): HA 4.176 4.176 4.023 0.153 RESID 19 (A): C 180.616 180.616 179.557 1.059 RESID 19 (A): CA 54.605 54.605 54.733 -0.128 RESID 19 (A): CB 19.028 19.028 17.959 1.069 RESID 19 (A): H 8.455 8.455 7.637 0.818 RESID 20 (A): N 119.089 119.089 121.160 -2.071 RESID 20 (A): HA 4.179 4.179 4.080 0.099 RESID 20 (A): C 179.239 179.239 179.422 -0.183 RESID 20 (A): CA 55.271 55.271 54.808 0.463 RESID 20 (A): CB 18.192 18.192 18.386 -0.194 RESID 20 (A): H 8.993 8.993 8.259 0.734 RESID 21 (A): N 119.226 119.226 121.327 -2.101 RESID 21 (A): HA 4.060 4.060 3.880 0.180 RESID 21 (A): C 180.230 180.230 179.478 0.752 RESID 21 (A): CA 55.143 55.143 55.048 0.095 RESID 21 (A): CB 18.028 18.028 18.303 -0.275 RESID 21 (A): H 7.724 7.724 7.935 -0.211 RESID 22 (Q): N 119.310 119.310 118.930 0.380 RESID 22 (Q): HA 4.129 4.129 4.075 0.054 RESID 22 (Q): C 179.319 179.319 178.413 0.906 RESID 22 (Q): CA 58.762 58.762 58.566 0.196 RESID 22 (Q): CB 28.029 28.029 28.452 -0.423 RESID 22 (Q): H 7.638 7.638 8.458 -0.820 RESID 23 (V): N 121.565 121.565 119.852 1.713 RESID 23 (V): HA 3.966 3.966 3.575 0.392 RESID 23 (V): C 178.026 178.026 177.670 0.356 RESID 23 (V): CA 66.142 66.142 66.284 -0.142 RESID 23 (V): CB 30.966 30.966 31.524 -0.558 RESID 23 (V): H 8.442 8.442 7.850 0.592 RESID 24 (A): N 121.400 121.400 121.863 -0.463 RESID 24 (A): HA 4.096 4.096 3.879 0.217 RESID 24 (A): C 178.758 178.758 179.681 -0.923 RESID 24 (A): CA 55.915 55.915 55.507 0.408 RESID 24 (A): CB 16.650 16.650 18.003 -1.353 RESID 24 (A): H 8.495 8.495 8.423 0.072 RESID 25 (S): N 112.138 112.138 114.941 -2.803 RESID 25 (S): HA 4.093 4.093 4.108 -0.015 RESID 25 (S): C 177.271 177.271 176.773 0.498 RESID 25 (S): CA 62.166 62.166 61.497 0.669 RESID 25 (S): CB 63.032 63.032 63.125 -0.093 RESID 25 (S): H 7.936 7.936 8.157 -0.221 RESID 26 (T): N 119.701 119.701 119.770 -0.069 RESID 26 (T): HA 4.380 4.380 4.062 0.318 RESID 26 (T): C 175.456 175.456 176.293 -0.837 RESID 26 (T): CA 67.129 67.129 66.821 0.308 RESID 26 (T): CB 68.800 68.800 68.717 0.083 RESID 26 (T): H 7.775 7.775 7.654 0.121 RESID 27 (L): N 119.270 119.270 120.392 -1.122 RESID 27 (L): HA 3.563 3.563 4.145 -0.582 RESID 27 (L): C 178.390 178.390 179.059 -0.669 RESID 27 (L): CA 57.669 57.669 57.452 0.217 RESID 27 (L): CB 42.030 42.030 41.264 0.766 RESID 27 (L): H 8.006 8.006 8.491 -0.485 RESID 28 (Q): N 115.843 115.843 120.211 -4.368 RESID 28 (Q): HA 3.804 3.804 4.028 -0.224 RESID 28 (Q): C 178.657 178.657 177.833 0.824 RESID 28 (Q): CA 58.712 58.712 59.074 -0.362 RESID 28 (Q): CB 28.029 28.029 28.802 -0.773 RESID 28 (Q): H 8.485 8.485 8.153 0.332 RESID 29 (A): N 118.779 118.779 122.732 -3.953 RESID 29 (A): HA 4.008 4.008 4.051 -0.043 RESID 29 (A): C 178.259 178.259 180.145 -1.886 RESID 29 (A): CA 53.962 53.962 54.880 -0.918 RESID 29 (A): CB 18.738 18.738 18.505 0.233 RESID 29 (A): H 7.432 7.432 7.856 -0.424 RESID 30 (L): N 113.442 113.442 117.591 -4.149 RESID 30 (L): HA 3.996 3.996 3.908 0.088 RESID 30 (L): C 175.924 175.924 178.189 -2.265 RESID 30 (L): CA 55.564 55.564 56.975 -1.411 RESID 30 (L): CB 42.266 42.266 41.616 0.650 RESID 30 (L): H 7.311 7.311 7.821 -0.510 RESID 31 (A): N 119.563 119.563 119.586 -0.023 RESID 31 (A): HA 4.172 4.172 4.006 0.166 RESID 31 (A): C 176.316 176.316 178.361 -2.045 RESID 31 (A): CA 51.656 51.656 53.732 -2.076 RESID 31 (A): CB 18.077 18.077 18.643 -0.566 RESID 31 (A): H 7.223 7.223 7.343 -0.120 RESID 32 (T): N 114.613 114.613 114.335 0.278 RESID 32 (T): HA 4.950 4.950 4.076 0.874 RESID 32 (T): CA 58.129 58.129 63.742 -5.613 RESID 32 (T): CB 69.098 69.098 68.192 0.906 RESID 32 (T): H 8.399 8.399 7.620 0.779 RESID 33 (P): HA 4.438 4.438 4.108 0.330 RESID 33 (P): C 178.207 178.207 178.626 -0.419 RESID 33 (P): CA 66.905 66.905 66.362 0.543 RESID 33 (P): CB 31.264 31.264 31.846 -0.582 RESID 34 (S): N 110.767 110.767 112.266 -1.499 RESID 34 (S): HA 4.026 4.026 4.156 -0.130 RESID 34 (S): C 176.742 176.742 176.528 0.214 RESID 34 (S): CA 61.782 61.782 61.629 0.153 RESID 34 (S): CB 62.432 62.432 62.701 -0.269 RESID 34 (S): H 8.407 8.407 8.401 0.006 RESID 35 (R): N 120.135 120.135 121.541 -1.406 RESID 35 (R): HA 4.054 4.054 4.144 -0.090 RESID 35 (R): C 178.283 178.283 178.589 -0.306 RESID 35 (R): CA 60.532 60.532 58.982 1.550 RESID 35 (R): CB 28.953 28.953 29.928 -0.975 RESID 35 (R): H 7.341 7.341 7.476 -0.135 RESID 36 (L): N 118.454 118.454 121.268 -2.814 RESID 36 (L): HA 4.054 4.054 3.945 0.109 RESID 36 (L): C 180.643 180.643 178.535 2.108 RESID 36 (L): CA 57.809 57.809 58.280 -0.471 RESID 36 (L): CB 41.778 41.778 42.085 -0.307 RESID 36 (L): H 8.226 8.226 8.654 -0.428 RESID 37 (M): N 121.073 121.073 119.280 1.793 RESID 37 (M): HA 3.928 3.928 3.974 -0.046 RESID 37 (M): C 177.671 177.671 178.435 -0.764 RESID 37 (M): CA 60.613 60.613 59.549 1.064 RESID 37 (M): CB 33.128 33.128 32.613 0.515 RESID 37 (M): H 8.447 8.447 8.315 0.132 RESID 38 (I): N 118.239 118.239 119.951 -1.712 RESID 38 (I): HA 3.440 3.440 3.637 -0.197 RESID 38 (I): C 177.092 177.092 178.090 -0.998 RESID 38 (I): CA 65.675 65.675 65.269 0.406 RESID 38 (I): CB 38.255 38.255 37.676 0.579 RESID 38 (I): H 7.763 7.763 7.926 -0.163 RESID 39 (L): N 116.073 116.073 120.136 -4.063 RESID 39 (L): HA 3.826 3.826 3.990 -0.164 RESID 39 (L): C 178.941 178.941 179.573 -0.632 RESID 39 (L): CA 58.031 58.031 58.079 -0.048 RESID 39 (L): CB 41.780 41.780 40.535 1.245 RESID 39 (L): H 8.538 8.538 8.442 0.096 RESID 40 (T): N 106.678 106.678 114.786 -8.108 RESID 40 (T): HA 3.932 3.932 3.912 0.020 RESID 40 (T): C 177.747 177.747 176.618 1.129 RESID 40 (T): CA 65.536 65.536 66.244 -0.708 RESID 40 (T): CB 68.360 68.360 68.486 -0.126 RESID 40 (T): H 8.086 8.086 8.599 -0.513 RESID 41 (Q): N 122.344 122.344 120.333 2.011 RESID 41 (Q): HA 4.006 4.006 4.161 -0.155 RESID 41 (Q): C 178.348 178.348 178.613 -0.265 RESID 41 (Q): CA 57.925 57.925 58.437 -0.512 RESID 41 (Q): CB 27.520 27.520 28.513 -0.993 RESID 41 (Q): H 7.593 7.593 7.765 -0.172 RESID 42 (L): N 116.302 116.302 119.872 -3.570 RESID 42 (L): C 178.418 178.418 178.183 0.235 RESID 42 (L): CA 55.531 55.531 57.026 -1.495 RESID 42 (L): CB 41.349 41.349 41.701 -0.352 RESID 42 (L): H 7.570 7.570 7.842 -0.272 RESID 43 (R): N 119.954 119.954 117.214 2.740 RESID 43 (R): HA 3.915 3.915 3.816 0.099 RESID 43 (R): C 177.205 177.205 177.370 -0.165 RESID 43 (R): CA 58.704 58.704 59.220 -0.516 RESID 43 (R): CB 29.443 29.443 30.029 -0.585 RESID 43 (R): H 7.612 7.612 8.042 -0.430 RESID 44 (N): N 114.682 114.682 116.565 -1.883 RESID 44 (N): HA 4.760 4.760 4.614 0.146 RESID 44 (N): C 174.507 174.507 175.682 -1.175 RESID 44 (N): CA 53.953 53.953 55.312 -1.359 RESID 44 (N): CB 39.030 39.030 39.211 -0.181 RESID 44 (N): H 7.567 7.567 7.570 -0.003 RESID 45 (G): N 109.113 109.113 106.434 2.679 RESID 45 (G): CA 44.268 44.268 45.095 -0.827 RESID 45 (G): H 7.361 7.361 8.544 -1.183 RESID 46 (P): C 178.412 178.412 175.656 2.756 RESID 46 (P): CA 62.580 62.580 63.004 -0.423 RESID 46 (P): CB 33.129 33.129 31.050 2.079 RESID 47 (L): N 120.363 120.363 125.446 -5.083 RESID 47 (L): HA 5.031 5.031 4.755 0.276 RESID 47 (L): CA 52.550 52.550 52.657 -0.107 RESID 47 (L): CB 48.210 48.210 43.265 4.945 RESID 47 (L): H 8.252 8.252 7.888 0.364 RESID 48 (P): C 177.313 177.313 178.444 -1.131 RESID 48 (P): CA 61.835 61.835 62.239 -0.404 RESID 48 (P): CB 32.383 32.383 32.424 -0.041 RESID 49 (V): N 119.384 119.384 118.838 0.546 RESID 49 (V): HA 3.607 3.607 3.671 -0.064 RESID 49 (V): C 176.710 176.710 178.341 -1.631 RESID 49 (V): CA 66.188 66.188 67.413 -1.225 RESID 49 (V): CB 31.581 31.581 31.454 0.127 RESID 49 (V): H 9.074 9.074 8.948 0.126 RESID 50 (T): N 111.293 111.293 109.176 2.117 RESID 50 (T): HA 4.181 4.181 4.363 -0.182 RESID 50 (T): C 176.717 176.717 176.154 0.563 RESID 50 (T): CA 65.063 65.063 65.309 -0.246 RESID 50 (T): CB 68.032 68.032 68.591 -0.559 RESID 50 (T): H 7.848 7.848 8.207 -0.359 RESID 51 (D): N 120.138 120.138 122.477 -2.339 RESID 51 (D): HA 4.205 4.205 4.512 -0.307 RESID 51 (D): C 174.723 174.723 178.477 -3.754 RESID 51 (D): CA 56.781 56.781 57.095 -0.314 RESID 51 (D): CB 41.111 41.111 40.258 0.854 RESID 51 (D): H 7.108 7.108 8.246 -1.138 RESID 52 (L): N 121.089 121.089 120.468 0.621 RESID 52 (L): HA 3.985 3.985 3.967 0.018 RESID 52 (L): C 177.089 177.089 178.604 -1.515 RESID 52 (L): CA 58.161 58.161 58.138 0.023 RESID 52 (L): CB 41.780 41.780 41.703 0.077 RESID 52 (L): H 7.943 7.943 8.467 -0.524 RESID 53 (A): N 119.237 119.237 121.822 -2.585 RESID 53 (A): HA 3.872 3.872 3.889 -0.017 RESID 53 (A): C 179.466 179.466 179.547 -0.081 RESID 53 (A): CA 55.663 55.663 55.369 0.294 RESID 53 (A): CB 17.619 17.619 17.980 -0.361 RESID 53 (A): H 8.480 8.480 7.928 0.552 RESID 54 (E): N 115.655 115.655 119.366 -3.711 RESID 54 (E): HA 4.054 4.054 4.026 0.028 RESID 54 (E): C 179.073 179.073 178.789 0.284 RESID 54 (E): CA 58.827 58.827 58.701 0.126 RESID 54 (E): CB 29.400 29.400 29.474 -0.074 RESID 54 (E): H 7.705 7.705 7.873 -0.168 RESID 55 (A): N 120.276 120.276 121.128 -0.852 RESID 55 (A): HA 4.137 4.137 4.118 0.019 RESID 55 (A): C 179.771 179.771 179.442 0.329 RESID 55 (A): CA 54.661 54.661 54.299 0.362 RESID 55 (A): CB 18.235 18.235 19.156 -0.921 RESID 55 (A): H 7.928 7.928 7.823 0.105 RESID 56 (I): N 107.195 107.195 117.432 -10.237 RESID 56 (I): C 176.053 176.053 177.197 -1.144 RESID 56 (I): CA 60.551 60.551 63.246 -2.695 RESID 56 (I): CB 38.497 38.497 38.889 -0.391 RESID 56 (I): H 7.507 7.507 8.265 -0.758 RESID 57 (G): N 111.108 111.108 107.213 3.895 RESID 57 (G): C 174.421 174.421 173.851 0.570 RESID 57 (G): CA 46.960 46.960 44.553 2.407 RESID 57 (G): H 7.757 7.757 8.016 -0.259 RESID 58 (M): N 118.089 118.089 119.510 -1.421 RESID 58 (M): HA 3.933 3.933 4.075 -0.142 RESID 58 (M): C 174.157 174.157 174.768 -0.611 RESID 58 (M): CA 54.091 54.091 57.025 -2.934 RESID 58 (M): CB 38.062 38.062 32.614 5.448 RESID 58 (M): H 7.659 7.659 7.861 -0.202 RESID 59 (E): N 121.656 121.656 122.659 -1.003 RESID 59 (E): HA 4.340 4.340 4.310 0.030 RESID 59 (E): C 178.355 178.355 176.381 1.974 RESID 59 (E): CA 56.643 56.643 56.663 -0.020 RESID 59 (E): CB 30.029 30.029 30.044 -0.015 RESID 59 (E): H 8.523 8.523 8.550 -0.027 RESID 60 (Q): N 123.686 123.686 120.129 3.557 RESID 60 (Q): HA 4.214 4.214 3.949 0.265 RESID 60 (Q): C 177.961 177.961 177.409 0.552 RESID 60 (Q): CA 60.616 60.616 58.962 1.654 RESID 60 (Q): CB 29.015 29.015 28.372 0.642 RESID 60 (Q): H 9.009 9.009 8.628 0.381 RESID 61 (S): N 115.101 115.101 115.103 -0.002 RESID 61 (S): C 176.801 176.801 176.181 0.620 RESID 61 (S): CA 61.213 61.213 61.210 0.003 RESID 61 (S): H 8.964 8.964 8.468 0.496 RESID 62 (A): N 126.069 126.069 124.715 1.354 RESID 62 (A): HA 4.351 4.351 4.171 0.180 RESID 62 (A): C 180.635 180.635 179.598 1.037 RESID 62 (A): CA 54.258 54.258 54.926 -0.668 RESID 62 (A): CB 18.623 18.623 18.051 0.572 RESID 62 (A): H 7.103 7.103 7.690 -0.587 RESID 63 (V): N 119.252 119.252 119.659 -0.407 RESID 63 (V): C 177.842 177.842 177.996 -0.154 RESID 63 (V): CA 66.798 66.798 65.891 0.907 RESID 63 (V): CB 31.264 31.264 30.952 0.312 RESID 63 (V): H 7.971 7.971 7.782 0.189 RESID 64 (S): N 115.494 115.494 116.342 -0.848 RESID 64 (S): HA 4.034 4.034 3.925 0.109 RESID 64 (S): C 176.835 176.835 176.925 -0.090 RESID 64 (S): CA 62.400 62.400 62.350 0.050 RESID 64 (S): CB 62.752 62.752 62.779 -0.027 RESID 64 (S): H 8.743 8.743 8.178 0.565 RESID 65 (H): N 120.010 120.010 119.997 0.013 RESID 65 (H): HA 4.360 4.360 4.344 0.016 RESID 65 (H): C 177.731 177.731 177.550 0.181 RESID 65 (H): CA 59.998 59.998 59.315 0.684 RESID 65 (H): CB 29.934 29.934 29.442 0.492 RESID 65 (H): H 7.804 7.804 7.976 -0.172 RESID 66 (Q): N 115.590 115.590 119.693 -4.103 RESID 66 (Q): HA 4.035 4.035 4.075 -0.040 RESID 66 (Q): C 179.055 179.055 178.370 0.685 RESID 66 (Q): CA 57.530 57.530 58.700 -1.170 RESID 66 (Q): H 7.751 7.751 7.936 -0.185 RESID 67 (L): N 118.746 118.746 120.865 -2.119 RESID 67 (L): HA 3.947 3.947 3.911 0.036 RESID 67 (L): C 178.334 178.334 178.655 -0.321 RESID 67 (L): CA 57.846 57.846 58.170 -0.325 RESID 67 (L): CB 41.103 41.103 41.765 -0.662 RESID 67 (L): H 8.648 8.648 8.681 -0.033 RESID 68 (R): N 119.610 119.610 119.232 0.378 RESID 68 (R): HA 3.943 3.943 3.975 -0.032 RESID 68 (R): C 178.807 178.807 178.942 -0.135 RESID 68 (R): CA 59.377 59.377 59.652 -0.275 RESID 68 (R): CB 29.475 29.475 30.110 -0.635 RESID 68 (R): H 7.607 7.607 8.046 -0.439 RESID 69 (V): N 119.719 119.719 120.362 -0.643 RESID 69 (V): HA 3.633 3.633 3.728 -0.095 RESID 69 (V): C 178.690 178.690 178.242 0.448 RESID 69 (V): CA 66.454 66.454 66.362 0.092 RESID 69 (V): CB 31.779 31.779 31.358 0.421 RESID 69 (V): H 7.259 7.259 7.870 -0.611 RESID 70 (L): N 117.532 117.532 120.051 -2.519 RESID 70 (L): HA 3.948 3.948 3.993 -0.045 RESID 70 (L): C 179.144 179.144 178.826 0.318 RESID 70 (L): CA 57.750 57.750 58.324 -0.574 RESID 70 (L): CB 41.860 41.860 41.220 0.640 RESID 70 (L): H 8.375 8.375 8.318 0.057 RESID 71 (R): N 122.498 122.498 120.088 2.410 RESID 71 (R): HA 3.931 3.931 3.952 -0.021 RESID 71 (R): C 180.499 180.499 178.781 1.718 RESID 71 (R): CA 58.777 58.777 59.482 -0.705 RESID 71 (R): CB 30.155 30.155 29.986 0.169 RESID 71 (R): H 8.822 8.822 8.641 0.181 RESID 72 (N): N 121.816 121.816 117.883 3.933 RESID 72 (N): C 177.170 177.170 177.225 -0.055 RESID 72 (N): CA 55.777 55.777 55.853 -0.076 RESID 72 (N): CB 37.734 37.734 38.577 -0.843 RESID 72 (N): H 8.144 8.144 7.850 0.294 RESID 73 (L): N 117.044 117.044 119.036 -1.992 RESID 73 (L): HA 4.345 4.345 4.231 0.114 RESID 73 (L): C 176.984 176.984 178.017 -1.033 RESID 73 (L): CA 55.125 55.125 56.362 -1.237 RESID 73 (L): CB 43.269 43.269 42.422 0.847 RESID 73 (L): H 7.804 7.804 7.700 0.104 RESID 74 (G): N 106.621 106.621 104.878 1.743 RESID 74 (G): C 173.266 173.266 174.393 -1.127 RESID 74 (G): CA 46.022 46.022 44.995 1.027 RESID 74 (G): H 7.851 7.851 8.495 -0.644 RESID 75 (L): N 114.582 114.582 119.861 -5.279 RESID 75 (L): C 177.562 177.562 176.266 1.296 RESID 75 (L): CA 56.031 56.031 55.329 0.702 RESID 75 (L): CB 44.444 44.444 42.929 1.514 RESID 75 (L): H 7.808 7.808 8.046 -0.238 RESID 76 (V): N 110.980 110.980 112.536 -1.556 RESID 76 (V): HA 4.527 4.527 4.638 -0.111 RESID 76 (V): C 173.922 173.922 174.226 -0.304 RESID 76 (V): CA 57.943 57.943 60.137 -2.194 RESID 76 (V): CB 36.029 36.029 35.763 0.266 RESID 76 (V): H 7.079 7.079 7.314 -0.235 RESID 77 (V): N 118.619 118.619 120.044 -1.425 RESID 77 (V): HA 5.302 5.302 4.580 0.722 RESID 77 (V): C 174.041 174.041 174.395 -0.354 RESID 77 (V): CA 59.999 59.999 60.920 -0.922 RESID 77 (V): H 9.024 9.024 9.317 -0.293 RESID 78 (G): N 109.451 109.451 110.068 -0.617 RESID 78 (G): C 172.225 172.225 172.501 -0.276 RESID 78 (G): CA 44.462 44.462 44.080 0.382 RESID 78 (G): H 8.265 8.265 8.433 -0.168 RESID 79 (D): N 122.826 122.826 122.773 0.053 RESID 79 (D): HA 4.746 4.746 4.741 0.005 RESID 79 (D): C 174.817 174.817 174.933 -0.116 RESID 79 (D): CA 53.111 53.111 52.749 0.362 RESID 79 (D): CB 43.655 43.655 43.045 0.610 RESID 79 (D): H 8.479 8.479 8.488 -0.009 RESID 80 (R): N 122.613 122.613 127.581 -4.968 RESID 80 (R): HA 4.412 4.412 4.126 0.286 RESID 80 (R): C 175.546 175.546 175.234 0.312 RESID 80 (R): CA 56.318 56.318 56.351 -0.033 RESID 80 (R): CB 30.376 30.376 30.691 -0.315 RESID 80 (R): H 8.580 8.580 8.625 -0.045 RESID 81 (A): N 129.263 129.263 130.437 -1.174 RESID 81 (A): HA 4.452 4.452 4.625 -0.173 RESID 81 (A): C 177.126 177.126 176.737 0.389 RESID 81 (A): CA 51.620 51.620 51.434 0.186 RESID 81 (A): CB 19.260 19.260 19.950 -0.690 RESID 81 (A): H 8.396 8.396 8.796 -0.400 RESID 82 (G): N 112.739 112.739 112.595 0.144 RESID 82 (G): C 174.856 174.856 175.371 -0.515 RESID 82 (G): CA 46.392 46.392 46.758 -0.366 RESID 82 (G): H 8.641 8.641 8.563 0.078 RESID 83 (R): N 124.780 124.780 123.924 0.856 RESID 83 (R): HA 4.323 4.323 4.499 -0.176 RESID 83 (R): C 176.339 176.339 175.343 0.996 RESID 83 (R): CA 56.690 56.690 55.593 1.097 RESID 83 (R): CB 30.221 30.221 30.657 -0.435 RESID 83 (R): H 8.728 8.728 8.426 0.302 RESID 84 (S): N 114.678 114.678 115.007 -0.329 RESID 84 (S): C 172.869 172.869 172.066 0.803 RESID 84 (S): CA 56.834 56.834 57.309 -0.475 RESID 84 (S): CB 65.191 65.191 65.567 -0.376 RESID 84 (S): H 7.821 7.821 8.087 -0.266 RESID 85 (I): N 122.996 122.996 123.398 -0.402 RESID 85 (I): C 175.521 175.521 173.631 1.890 RESID 85 (I): CA 60.235 60.235 59.039 1.196 RESID 85 (I): CB 38.136 38.136 41.419 -3.283 RESID 85 (I): H 8.232 8.232 8.347 -0.115 RESID 86 (V): N 121.845 121.845 127.231 -5.386 RESID 86 (V): HA 4.310 4.310 4.159 0.151 RESID 86 (V): C 174.818 174.818 174.263 0.555 RESID 86 (V): CA 59.738 59.738 60.403 -0.665 RESID 86 (V): CB 34.221 34.221 34.561 -0.340 RESID 86 (V): H 8.495 8.495 8.273 0.222 RESID 87 (Y): N 125.020 125.020 127.177 -2.157 RESID 87 (Y): HA 4.319 4.319 4.929 -0.610 RESID 87 (Y): C 173.808 173.808 175.719 -1.911 RESID 87 (Y): CA 57.465 57.465 57.728 -0.263 RESID 87 (Y): CB 41.480 41.480 39.777 1.703 RESID 87 (Y): H 8.488 8.488 8.740 -0.252 RESID 88 (S): N 110.681 110.681 115.375 -4.694 RESID 88 (S): HA 5.414 5.414 4.847 0.567 RESID 88 (S): C 174.693 174.693 173.419 1.274 RESID 88 (S): CA 56.113 56.113 56.152 -0.039 RESID 88 (S): CB 66.309 66.309 66.114 0.195 RESID 88 (S): H 8.718 8.718 9.248 -0.530 RESID 89 (L): N 119.612 119.612 122.319 -2.707 RESID 89 (L): HA 4.927 4.927 4.283 0.644 RESID 89 (L): C 179.031 179.031 178.240 0.791 RESID 89 (L): CA 55.325 55.325 55.760 -0.435 RESID 89 (L): CB 41.720 41.720 42.080 -0.360 RESID 89 (L): H 9.034 9.034 8.555 0.479 RESID 90 (Y): N 120.540 120.540 124.911 -4.371 RESID 90 (Y): HA 4.622 4.622 4.147 0.475 RESID 90 (Y): CA 61.712 61.712 60.649 1.063 RESID 90 (Y): H 8.075 8.075 8.613 -0.538 RESID 93 (H): C 177.850 177.850 177.558 0.292 RESID 94 (V): N 120.211 120.211 118.849 1.362 RESID 94 (V): HA 3.501 3.501 3.747 -0.246 RESID 94 (V): C 176.785 176.785 177.323 -0.538 RESID 94 (V): CA 66.666 66.666 65.808 0.858 RESID 94 (V): CB 31.637 31.637 31.724 -0.088 RESID 94 (V): H 8.164 8.164 7.976 0.188 RESID 95 (A): N 119.221 119.221 120.477 -1.256 RESID 95 (A): HA 3.790 3.790 4.035 -0.245 RESID 95 (A): C 177.979 177.979 179.663 -1.684 RESID 95 (A): CA 55.479 55.479 55.269 0.210 RESID 95 (A): CB 18.110 18.110 18.087 0.023 RESID 95 (A): H 6.942 6.942 7.905 -0.963 RESID 96 (Q): N 115.416 115.416 118.821 -3.405 RESID 96 (Q): HA 4.035 4.035 3.967 0.068 RESID 96 (Q): C 177.993 177.993 178.525 -0.532 RESID 96 (Q): CA 58.842 58.842 59.050 -0.208 RESID 96 (Q): CB 28.029 28.029 28.580 -0.551 RESID 96 (Q): H 7.795 7.795 8.005 -0.210 RESID 97 (L): N 120.758 120.758 120.259 0.499 RESID 97 (L): HA 3.849 3.849 4.062 -0.213 RESID 97 (L): C 177.974 177.974 179.111 -1.137 RESID 97 (L): CA 59.282 59.282 58.122 1.160 RESID 97 (L): CB 41.046 41.046 41.325 -0.279 RESID 97 (L): H 8.197 8.197 7.842 0.355 RESID 98 (L): N 117.567 117.567 120.419 -2.852 RESID 98 (L): HA 3.830 3.830 3.939 -0.109 RESID 98 (L): C 178.219 178.219 178.487 -0.268 RESID 98 (L): CA 57.730 57.730 58.570 -0.840 RESID 98 (L): CB 41.862 41.862 41.629 0.233 RESID 98 (L): H 7.660 7.660 8.019 -0.359 RESID 99 (D): N 118.607 118.607 119.622 -1.015 RESID 99 (D): HA 4.109 4.109 4.291 -0.182 RESID 99 (D): C 179.382 179.382 178.775 0.607 RESID 99 (D): CA 58.035 58.035 57.894 0.141 RESID 99 (D): CB 39.839 39.839 40.574 -0.735 RESID 99 (D): H 8.295 8.295 8.442 -0.147 RESID 100 (E): N 117.542 117.542 119.895 -2.353 RESID 100 (E): HA 3.849 3.849 4.206 -0.357 RESID 100 (E): C 179.389 179.389 178.789 0.600 RESID 100 (E): CA 58.023 58.023 59.145 -1.122 RESID 100 (E): CB 29.029 29.029 29.521 -0.492 RESID 100 (E): H 8.334 8.334 7.957 0.377 RESID 101 (A): N 122.890 122.890 123.053 -0.163 RESID 101 (A): HA 3.998 3.998 4.042 -0.044 RESID 101 (A): C 180.184 180.184 179.799 0.385 RESID 101 (A): CA 55.520 55.520 55.598 -0.078 RESID 101 (A): CB 17.619 17.619 18.438 -0.819 RESID 101 (A): H 8.550 8.550 8.428 0.122 RESID 102 (I): N 119.952 119.952 118.754 1.198 RESID 102 (I): HA 3.589 3.589 3.779 -0.190 RESID 102 (I): C 178.114 178.114 177.745 0.369 RESID 102 (I): CA 65.376 65.376 65.020 0.356 RESID 102 (I): CB 38.029 38.029 37.056 0.973 RESID 102 (I): H 8.493 8.493 8.619 -0.126 RESID 103 (Y): N 120.625 120.625 121.407 -0.782 RESID 103 (Y): HA 4.171 4.171 4.080 0.091 RESID 103 (Y): C 179.772 179.772 177.549 2.223 RESID 103 (Y): CA 60.724 60.724 62.126 -1.401 RESID 103 (Y): CB 37.500 37.500 38.294 -0.794 RESID 103 (Y): H 8.520 8.520 8.204 0.316 RESID 104 (H): N 117.456 117.456 118.847 -1.391 RESID 104 (H): HA 4.425 4.425 4.225 0.200 RESID 104 (H): C 176.377 176.377 177.585 -1.208 RESID 104 (H): CA 60.043 60.043 59.394 0.649 RESID 104 (H): CB 29.029 29.029 29.969 -0.940 RESID 104 (H): H 8.622 8.622 8.884 -0.262 RESID 105 (S): N 113.596 113.596 114.344 -0.748 RESID 105 (S): C 176.712 176.712 176.467 0.245 RESID 105 (S): CA 61.852 61.852 61.732 0.120 RESID 105 (S): CB 63.550 63.550 63.152 0.398 RESID 105 (S): H 7.900 7.900 8.352 -0.452 RESID 106 (E): N 119.022 119.022 119.438 -0.416 RESID 106 (E): HA 4.013 4.013 4.076 -0.063 RESID 106 (E): C 177.902 177.902 177.942 -0.040 RESID 106 (E): CA 58.031 58.031 58.284 -0.253 RESID 106 (E): CB 29.279 29.279 29.900 -0.621 RESID 106 (E): H 8.181 8.181 7.778 0.403 RESID 107 (H): N 116.482 116.482 116.171 0.311 RESID 107 (H): HA 4.407 4.407 4.076 0.331 RESID 107 (H): C 175.575 175.575 175.173 0.402 RESID 107 (H): CA 57.343 57.343 57.999 -0.656 RESID 107 (H): CB 28.580 28.580 29.381 -0.801 RESID 107 (H): H 7.770 7.770 7.843 -0.073 RESID 108 (L): N 120.346 120.346 115.766 4.580 RESID 108 (L): HA 4.054 4.054 4.160 -0.106 RESID 108 (L): C 177.404 177.404 176.047 1.357 RESID 108 (L): CA 55.991 55.991 54.807 1.184 RESID 108 (L): CB 42.030 42.030 43.775 -1.745 RESID 108 (L): H 7.682 7.682 7.024 0.658 RESID 109 (H): N 117.222 117.222 118.625 -1.403 RESID 109 (H): HA 4.054 4.054 4.251 -0.197 RESID 109 (H): C 174.606 174.606 175.191 -0.585 RESID 109 (H): CA 56.029 56.029 56.063 -0.034 RESID 109 (H): CB 28.517 28.517 28.733 -0.216 RESID 109 (H): H 8.030 8.030 7.898 0.132 RESID 110 (L): N 121.114 121.114 124.230 -3.116 RESID 110 (L): HA 4.298 4.298 4.155 0.143 RESID 110 (L): C 178.028 178.028 176.855 1.173 RESID 110 (L): CA 55.574 55.574 55.787 -0.213 RESID 110 (L): CB 42.076 42.076 42.373 -0.297 RESID 110 (L): H 7.973 7.973 8.357 -0.384 RESID 111 (G): N 108.631 108.631 106.596 2.035 RESID 111 (G): C 174.606 174.606 173.839 0.767 RESID 111 (G): CA 45.580 45.580 44.681 0.899 RESID 111 (G): H 8.255 8.255 7.635 0.620 RESID 112 (L): N 121.022 121.022 121.662 -0.640 RESID 112 (L): HA 4.359 4.359 4.737 -0.378 RESID 112 (L): C 177.701 177.701 175.092 2.609 RESID 112 (L): CA 55.476 55.476 54.246 1.230 RESID 112 (L): CB 41.899 41.899 44.194 -2.295 RESID 112 (L): H 7.981 7.981 7.928 0.053 RESID 113 (S): N 115.471 115.471 115.530 -0.059 RESID 113 (S): HA 4.432 4.432 4.469 -0.037 RESID 113 (S): C 174.381 174.381 173.150 1.231 RESID 113 (S): CA 58.527 58.527 57.873 0.654 RESID 113 (S): CB 63.593 63.593 63.356 0.237 RESID 113 (S): H 8.215 8.215 8.540 -0.325 RESID 114 (D): N 121.696 121.696 121.482 0.214 RESID 114 (D): HA 4.427 4.427 4.685 -0.258 RESID 114 (D): C 175.958 175.958 176.193 -0.235 RESID 114 (D): CA 54.213 54.213 53.643 0.570 RESID 114 (D): CB 41.030 41.030 41.249 -0.219 RESID 114 (D): H 8.203 8.203 7.936 0.267 RESID 115 (R): N 120.088 120.088 119.867 0.221 RESID 115 (R): HA 4.272 4.272 4.279 -0.007 RESID 115 (R): C 175.792 175.792 176.265 -0.473 RESID 115 (R): CA 55.735 55.735 55.560 0.175 RESID 115 (R): CB 30.586 30.586 30.706 -0.120 RESID 115 (R): H 8.016 8.016 8.315 -0.299 RESID 116 (H): N 120.597 120.597 121.191 -0.594 RESID 116 (H): CA 53.697 53.697 56.079 -2.382 RESID 116 (H): CB 29.299 29.299 30.254 -0.955 RESID 116 (H): H 8.385 8.385 8.344 0.041 RESID 117 (P): HA 4.482 4.482 4.417 0.065 RESID 117 (P): C 177.090 177.090 177.230 -0.140 RESID 117 (P): CA 63.177 63.177 63.469 -0.292 RESID 117 (P): CB 31.820 31.820 32.109 -0.290 RESID 118 (S): N 116.220 116.220 115.411 0.809 RESID 118 (S): HA 4.465 4.465 4.035 0.430 RESID 118 (S): C 174.287 174.287 174.827 -0.540 RESID 118 (S): CA 58.110 58.110 59.223 -1.113 RESID 118 (S): CB 63.750 63.750 62.655 1.095 RESID 118 (S): H 8.487 8.487 8.343 0.144 RESID 119 (A): N 126.082 126.082 124.138 1.944 RESID 119 (A): HA 4.439 4.439 4.112 0.327 RESID 119 (A): C 176.879 176.879 177.297 -0.418 RESID 119 (A): CA 52.449 52.449 52.844 -0.395 RESID 119 (A): CB 19.483 19.483 18.600 0.883 RESID 119 (A): H 8.295 8.295 8.384 -0.089 N HA C CA CB H RESID 4 (G): 0.933 ----- -0.073 0.250 ----- 0.089 RESID 5 (V): -3.580 0.245 -0.140 -1.697 0.495 -0.130 RESID 6 (E): 4.578 0.037 1.322 -0.003 -0.046 0.552 RESID 7 (G): 3.046 ----- 0.673 1.029 ----- 0.266 RESID 8 (R): -1.791 -0.036 0.446 0.258 0.805 -0.458 RESID 9 (N): -0.115 -0.201 -0.522 -0.788 -0.180 0.197 RESID 10 (R): 6.673 0.521 ----- -2.624 2.902 -0.433 RESID 11 (P): ----- -0.059 0.342 -0.644 0.220 ----- RESID 12 (S): 5.444 -0.165 -1.383 0.221 -0.212 0.640 RESID 13 (A): 1.278 -0.106 ----- -2.567 0.396 0.499 RESID 14 (P): ----- ----- -0.841 0.039 -0.114 ----- RESID 15 (L): -2.189 -0.381 -1.793 -2.054 2.027 -0.300 RESID 16 (D): 1.374 0.265 -2.269 -4.920 2.010 -0.891 RESID 17 (S): 0.158 0.113 0.452 1.082 ----- 0.413 RESID 18 (Q): 1.186 0.156 0.383 -0.384 -0.396 -0.427 RESID 19 (A): 2.894 0.153 1.059 -0.128 1.069 0.818 RESID 20 (A): -2.071 0.099 -0.183 0.463 -0.194 0.734 RESID 21 (A): -2.101 0.180 0.752 0.095 -0.275 -0.211 RESID 22 (Q): 0.380 0.054 0.906 0.196 -0.423 -0.820 RESID 23 (V): 1.713 0.392 0.356 -0.142 -0.558 0.592 RESID 24 (A): -0.463 0.217 -0.923 0.408 -1.353 0.072 RESID 25 (S): -2.803 -0.015 0.498 0.669 -0.093 -0.221 RESID 26 (T): -0.069 0.318 -0.837 0.308 0.083 0.121 RESID 27 (L): -1.122 -0.582 -0.669 0.217 0.766 -0.485 RESID 28 (Q): -4.368 -0.224 0.824 -0.362 -0.773 0.332 RESID 29 (A): -3.953 -0.043 -1.886 -0.918 0.233 -0.424 RESID 30 (L): -4.149 0.088 -2.265 -1.411 0.650 -0.510 RESID 31 (A): -0.023 0.166 -2.045 -2.076 -0.566 -0.120 RESID 32 (T): 0.278 0.874 ----- -5.613 0.906 0.779 RESID 33 (P): ----- 0.330 -0.419 0.543 -0.582 ----- RESID 34 (S): -1.499 -0.130 0.214 0.153 -0.269 0.006 RESID 35 (R): -1.406 -0.090 -0.306 1.550 -0.975 -0.135 RESID 36 (L): -2.814 0.109 2.108 -0.471 -0.307 -0.428 RESID 37 (M): 1.793 -0.046 -0.764 1.064 0.515 0.132 RESID 38 (I): -1.712 -0.197 -0.998 0.406 0.579 -0.163 RESID 39 (L): -4.063 -0.164 -0.632 -0.048 1.245 0.096 RESID 40 (T): -8.108 0.020 1.129 -0.708 -0.126 -0.513 RESID 41 (Q): 2.011 -0.155 -0.265 -0.512 -0.993 -0.172 RESID 42 (L): -3.570 ----- 0.235 -1.495 -0.352 -0.272 RESID 43 (R): 2.740 0.099 -0.165 -0.516 -0.585 -0.430 RESID 44 (N): -1.883 0.146 -1.175 -1.359 -0.181 -0.003 RESID 45 (G): 2.679 ----- ----- -0.827 ----- -1.183 RESID 46 (P): ----- ----- 2.756 -0.423 2.079 ----- RESID 47 (L): -5.083 0.276 ----- -0.107 4.945 0.364 RESID 48 (P): ----- ----- -1.131 -0.404 -0.041 ----- RESID 49 (V): 0.546 -0.064 -1.631 -1.225 0.127 0.126 RESID 50 (T): 2.117 -0.182 0.563 -0.246 -0.559 -0.359 RESID 51 (D): -2.339 -0.307 -3.754 -0.314 0.854 -1.138 RESID 52 (L): 0.621 0.018 -1.515 0.023 0.077 -0.524 RESID 53 (A): -2.585 -0.017 -0.081 0.294 -0.361 0.552 RESID 54 (E): -3.711 0.028 0.284 0.126 -0.074 -0.168 RESID 55 (A): -0.852 0.019 0.329 0.362 -0.921 0.105 RESID 56 (I): -10.237 ----- -1.144 -2.695 -0.391 -0.758 RESID 57 (G): 3.895 ----- 0.570 2.407 ----- -0.259 RESID 58 (M): -1.421 -0.142 -0.611 -2.934 5.448 -0.202 RESID 59 (E): -1.003 0.030 1.974 -0.020 -0.015 -0.027 RESID 60 (Q): 3.557 0.265 0.552 1.654 0.642 0.381 RESID 61 (S): -0.002 ----- 0.620 0.003 ----- 0.496 RESID 62 (A): 1.354 0.180 1.037 -0.668 0.572 -0.587 RESID 63 (V): -0.407 ----- -0.154 0.907 0.312 0.189 RESID 64 (S): -0.848 0.109 -0.090 0.050 -0.027 0.565 RESID 65 (H): 0.013 0.016 0.181 0.684 0.492 -0.172 RESID 66 (Q): -4.103 -0.040 0.685 -1.170 ----- -0.185 RESID 67 (L): -2.119 0.036 -0.321 -0.325 -0.662 -0.033 RESID 68 (R): 0.378 -0.032 -0.135 -0.275 -0.635 -0.439 RESID 69 (V): -0.643 -0.095 0.448 0.092 0.421 -0.611 RESID 70 (L): -2.519 -0.045 0.318 -0.574 0.640 0.057 RESID 71 (R): 2.410 -0.021 1.718 -0.705 0.169 0.181 RESID 72 (N): 3.933 ----- -0.055 -0.076 -0.843 0.294 RESID 73 (L): -1.992 0.114 -1.033 -1.237 0.847 0.104 RESID 74 (G): 1.743 ----- -1.127 1.027 ----- -0.644 RESID 75 (L): -5.279 ----- 1.296 0.702 1.514 -0.238 RESID 76 (V): -1.556 -0.111 -0.304 -2.194 0.266 -0.235 RESID 77 (V): -1.425 0.722 -0.354 -0.922 ----- -0.293 RESID 78 (G): -0.617 ----- -0.276 0.382 ----- -0.168 RESID 79 (D): 0.053 0.005 -0.116 0.362 0.610 -0.009 RESID 80 (R): -4.968 0.286 0.312 -0.033 -0.315 -0.045 RESID 81 (A): -1.174 -0.173 0.389 0.186 -0.690 -0.400 RESID 82 (G): 0.144 ----- -0.515 -0.366 ----- 0.078 RESID 83 (R): 0.856 -0.176 0.996 1.097 -0.435 0.302 RESID 84 (S): -0.329 ----- 0.803 -0.475 -0.376 -0.266 RESID 85 (I): -0.402 ----- 1.890 1.196 -3.283 -0.115 RESID 86 (V): -5.386 0.151 0.555 -0.665 -0.340 0.222 RESID 87 (Y): -2.157 -0.610 -1.911 -0.263 1.703 -0.252 RESID 88 (S): -4.694 0.567 1.274 -0.039 0.195 -0.530 RESID 89 (L): -2.707 0.644 0.791 -0.435 -0.360 0.479 RESID 90 (Y): -4.371 0.475 ----- 1.063 ----- -0.538 RESID 93 (H): ----- ----- 0.292 ----- ----- ----- RESID 94 (V): 1.362 -0.246 -0.538 0.858 -0.088 0.188 RESID 95 (A): -1.256 -0.245 -1.684 0.210 0.023 -0.963 RESID 96 (Q): -3.405 0.068 -0.532 -0.208 -0.551 -0.210 RESID 97 (L): 0.499 -0.213 -1.137 1.160 -0.279 0.355 RESID 98 (L): -2.852 -0.109 -0.268 -0.840 0.233 -0.359 RESID 99 (D): -1.015 -0.182 0.607 0.141 -0.735 -0.147 RESID 100 (E): -2.353 -0.357 0.600 -1.122 -0.492 0.377 RESID 101 (A): -0.163 -0.044 0.385 -0.078 -0.819 0.122 RESID 102 (I): 1.198 -0.190 0.369 0.356 0.973 -0.126 RESID 103 (Y): -0.782 0.091 2.223 -1.401 -0.794 0.316 RESID 104 (H): -1.391 0.200 -1.208 0.649 -0.940 -0.262 RESID 105 (S): -0.748 ----- 0.245 0.120 0.398 -0.452 RESID 106 (E): -0.416 -0.063 -0.040 -0.253 -0.621 0.403 RESID 107 (H): 0.311 0.331 0.402 -0.656 -0.801 -0.073 RESID 108 (L): 4.580 -0.106 1.357 1.184 -1.745 0.658 RESID 109 (H): -1.403 -0.197 -0.585 -0.034 -0.216 0.132 RESID 110 (L): -3.116 0.143 1.173 -0.213 -0.297 -0.384 RESID 111 (G): 2.035 ----- 0.767 0.899 ----- 0.620 RESID 112 (L): -0.640 -0.378 2.609 1.230 -2.295 0.053 RESID 113 (S): -0.059 -0.037 1.231 0.654 0.237 -0.325 RESID 114 (D): 0.214 -0.258 -0.235 0.570 -0.219 0.267 RESID 115 (R): 0.221 -0.007 -0.473 0.175 -0.120 -0.299 RESID 116 (H): -0.594 ----- ----- -2.382 -0.955 0.041 RESID 117 (P): ----- 0.065 -0.140 -0.292 -0.290 ----- RESID 118 (S): 0.809 0.430 -0.540 -1.113 1.095 0.144 RESID 119 (A): 1.944 0.327 -0.418 -0.395 0.883 -0.089 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 107 Average Difference: 0.701 +/- 2.690 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 108 Average Difference: -0.048 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 108 Average Difference: -0.000 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 114 Average Difference: 0.260 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 101 Average Difference: -0.078 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 107 Average Difference: 0.066 +/- 0.413 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 176.621 -1.445 RESID 3 (H): CA 55.900 55.900 56.412 -0.512 RESID 3 (H): CB 30.029 30.029 30.394 -0.365 RESID 4 (G): N 110.613 110.613 108.485 2.128 RESID 4 (G): C 174.068 174.068 173.972 0.096 RESID 4 (G): CA 45.141 45.141 44.664 0.477 RESID 4 (G): H 8.500 8.500 8.133 0.367 RESID 5 (V): N 119.318 119.318 117.923 1.395 RESID 5 (V): HA 4.128 4.128 4.515 -0.387 RESID 5 (V): C 176.361 176.361 174.985 1.376 RESID 5 (V): CA 61.987 61.987 61.435 0.552 RESID 5 (V): CB 32.635 32.635 34.027 -1.392 RESID 5 (V): H 8.094 8.094 7.900 0.194 RESID 6 (E): N 124.369 124.369 126.619 -2.250 RESID 6 (E): HA 4.288 4.288 4.466 -0.178 RESID 6 (E): C 177.012 177.012 176.618 0.394 RESID 6 (E): CA 56.699 56.699 55.788 0.912 RESID 6 (E): CB 30.029 30.029 30.433 -0.404 RESID 6 (E): H 8.545 8.545 8.660 -0.115 RESID 7 (G): N 109.747 109.747 111.078 -1.331 RESID 7 (G): C 174.117 174.117 174.453 -0.336 RESID 7 (G): CA 45.568 45.568 44.747 0.821 RESID 7 (G): H 8.352 8.352 8.558 -0.206 RESID 8 (R): N 120.059 120.059 122.827 -2.768 RESID 8 (R): HA 4.342 4.342 4.337 0.005 RESID 8 (R): C 176.016 176.016 176.051 -0.035 RESID 8 (R): CA 55.833 55.833 55.771 0.062 RESID 8 (R): CB 30.444 30.444 31.525 -1.081 RESID 8 (R): H 8.084 8.084 8.476 -0.392 RESID 9 (N): N 119.379 119.379 120.303 -0.924 RESID 9 (N): HA 4.332 4.332 4.695 -0.363 RESID 9 (N): C 174.667 174.667 175.418 -0.751 RESID 9 (N): CA 53.441 53.441 53.042 0.399 RESID 9 (N): CB 38.480 38.480 39.122 -0.642 RESID 9 (N): H 8.411 8.411 8.498 -0.087 RESID 10 (R): N 121.700 121.700 123.204 -1.504 RESID 10 (R): HA 4.649 4.649 4.480 0.169 RESID 10 (R): CA 53.147 53.147 54.352 -1.206 RESID 10 (R): CB 30.197 30.197 29.754 0.443 RESID 10 (R): H 8.138 8.138 8.540 -0.402 RESID 11 (P): HA 4.443 4.443 4.476 -0.033 RESID 11 (P): C 176.815 176.815 176.474 0.341 RESID 11 (P): CA 63.177 63.177 62.496 0.681 RESID 11 (P): CB 31.820 31.820 32.592 -0.772 RESID 12 (S): N 116.291 116.291 117.073 -0.782 RESID 12 (S): HA 4.418 4.418 4.186 0.232 RESID 12 (S): C 173.702 173.702 173.894 -0.192 RESID 12 (S): CA 58.031 58.031 59.723 -1.692 RESID 12 (S): CB 64.032 64.032 62.790 1.242 RESID 12 (S): H 8.325 8.325 8.433 -0.108 RESID 13 (A): N 126.862 126.862 129.079 -2.217 RESID 13 (A): HA 4.388 4.388 4.483 -0.095 RESID 13 (A): CA 50.458 50.458 51.735 -1.277 RESID 13 (A): CB 18.257 18.257 19.329 -1.072 RESID 13 (A): H 8.166 8.166 8.209 -0.043 RESID 14 (P): C 176.368 176.368 176.101 0.267 RESID 14 (P): CA 62.937 62.937 62.711 0.226 RESID 14 (P): CB 32.022 32.022 29.971 2.050 RESID 15 (L): N 120.969 120.969 121.801 -0.832 RESID 15 (L): HA 4.258 4.258 4.273 -0.015 RESID 15 (L): C 176.124 176.124 178.415 -2.291 RESID 15 (L): CA 54.527 54.527 54.757 -0.230 RESID 15 (L): CB 43.418 43.418 42.136 1.282 RESID 15 (L): H 7.875 7.875 7.812 0.063 RESID 16 (D): N 121.780 121.780 122.342 -0.562 RESID 16 (D): HA 4.593 4.593 4.163 0.430 RESID 16 (D): C 176.208 176.208 178.472 -2.264 RESID 16 (D): CA 52.468 52.468 57.696 -5.228 RESID 16 (D): CB 41.629 41.629 40.652 0.977 RESID 16 (D): H 7.850 7.850 8.874 -1.024 RESID 17 (S): N 114.435 114.435 113.925 0.510 RESID 17 (S): HA 4.120 4.120 4.108 0.012 RESID 17 (S): C 177.207 177.207 176.697 0.510 RESID 17 (S): CA 62.322 62.322 61.084 1.238 RESID 17 (S): H 8.658 8.658 8.072 0.586 RESID 18 (Q): N 122.403 122.403 119.750 2.653 RESID 18 (Q): HA 4.197 4.197 4.068 0.129 RESID 18 (Q): C 178.715 178.715 178.356 0.359 RESID 18 (Q): CA 58.113 58.113 58.382 -0.269 RESID 18 (Q): CB 28.040 28.040 28.261 -0.220 RESID 18 (Q): H 8.140 8.140 8.617 -0.477 RESID 19 (A): N 124.743 124.743 121.655 3.088 RESID 19 (A): HA 4.176 4.176 4.051 0.125 RESID 19 (A): C 180.616 180.616 179.339 1.277 RESID 19 (A): CA 54.605 54.605 54.707 -0.102 RESID 19 (A): CB 19.028 19.028 18.133 0.895 RESID 19 (A): H 8.455 8.455 7.617 0.838 RESID 20 (A): N 119.089 119.089 121.071 -1.982 RESID 20 (A): HA 4.179 4.179 4.065 0.114 RESID 20 (A): C 179.239 179.239 179.345 -0.106 RESID 20 (A): CA 55.271 55.271 54.814 0.457 RESID 20 (A): CB 18.192 18.192 18.311 -0.119 RESID 20 (A): H 8.993 8.993 8.088 0.905 RESID 21 (A): N 119.226 119.226 121.235 -2.009 RESID 21 (A): HA 4.060 4.060 3.924 0.137 RESID 21 (A): C 180.230 180.230 179.924 0.306 RESID 21 (A): CA 55.143 55.143 55.124 0.019 RESID 21 (A): CB 18.028 18.028 18.070 -0.042 RESID 21 (A): H 7.724 7.724 7.881 -0.157 RESID 22 (Q): N 119.310 119.310 118.440 0.870 RESID 22 (Q): HA 4.129 4.129 3.947 0.182 RESID 22 (Q): C 179.319 179.319 178.628 0.691 RESID 22 (Q): CA 58.762 58.762 58.923 -0.161 RESID 22 (Q): CB 28.029 28.029 28.739 -0.710 RESID 22 (Q): H 7.638 7.638 8.279 -0.641 RESID 23 (V): N 121.565 121.565 120.397 1.168 RESID 23 (V): HA 3.966 3.966 3.723 0.243 RESID 23 (V): C 178.026 178.026 178.052 -0.026 RESID 23 (V): CA 66.142 66.142 66.109 0.033 RESID 23 (V): CB 30.966 30.966 31.295 -0.329 RESID 23 (V): H 8.442 8.442 7.882 0.560 RESID 24 (A): N 121.400 121.400 121.699 -0.299 RESID 24 (A): HA 4.096 4.096 3.925 0.171 RESID 24 (A): C 178.758 178.758 179.739 -0.981 RESID 24 (A): CA 55.915 55.915 55.421 0.494 RESID 24 (A): CB 16.650 16.650 17.921 -1.271 RESID 24 (A): H 8.495 8.495 8.395 0.100 RESID 25 (S): N 112.138 112.138 113.278 -1.140 RESID 25 (S): HA 4.093 4.093 4.142 -0.049 RESID 25 (S): C 177.271 177.271 176.672 0.599 RESID 25 (S): CA 62.166 62.166 61.662 0.504 RESID 25 (S): CB 63.032 63.032 63.142 -0.110 RESID 25 (S): H 7.936 7.936 8.382 -0.446 RESID 26 (T): N 119.701 119.701 117.359 2.342 RESID 26 (T): HA 4.380 4.380 4.022 0.358 RESID 26 (T): C 175.456 175.456 176.515 -1.059 RESID 26 (T): CA 67.129 67.129 65.811 1.318 RESID 26 (T): CB 68.800 68.800 68.393 0.407 RESID 26 (T): H 7.775 7.775 7.809 -0.034 RESID 27 (L): N 119.270 119.270 121.250 -1.980 RESID 27 (L): HA 3.563 3.563 4.019 -0.456 RESID 27 (L): C 178.390 178.390 179.324 -0.934 RESID 27 (L): CA 57.669 57.669 57.414 0.255 RESID 27 (L): CB 42.030 42.030 41.176 0.854 RESID 27 (L): H 8.006 8.006 8.405 -0.399 RESID 28 (Q): N 115.843 115.843 119.578 -3.735 RESID 28 (Q): HA 3.804 3.804 4.061 -0.257 RESID 28 (Q): C 178.657 178.657 177.281 1.376 RESID 28 (Q): CA 58.712 58.712 58.424 0.288 RESID 28 (Q): CB 28.029 28.029 29.022 -0.993 RESID 28 (Q): H 8.485 8.485 8.056 0.429 RESID 29 (A): N 118.779 118.779 121.843 -3.064 RESID 29 (A): HA 4.008 4.008 4.049 -0.041 RESID 29 (A): C 178.259 178.259 179.843 -1.584 RESID 29 (A): CA 53.962 53.962 54.724 -0.762 RESID 29 (A): CB 18.738 18.738 18.843 -0.105 RESID 29 (A): H 7.432 7.432 7.847 -0.415 RESID 30 (L): N 113.442 113.442 117.871 -4.429 RESID 30 (L): HA 3.996 3.996 3.995 0.001 RESID 30 (L): C 175.924 175.924 177.000 -1.076 RESID 30 (L): CA 55.564 55.564 56.720 -1.156 RESID 30 (L): CB 42.266 42.266 40.793 1.473 RESID 30 (L): H 7.311 7.311 8.046 -0.735 RESID 31 (A): N 119.563 119.563 117.579 1.984 RESID 31 (A): HA 4.172 4.172 4.221 -0.049 RESID 31 (A): C 176.316 176.316 176.288 0.028 RESID 31 (A): CA 51.656 51.656 53.090 -1.433 RESID 31 (A): CB 18.077 18.077 19.311 -1.234 RESID 31 (A): H 7.223 7.223 7.185 0.038 RESID 32 (T): N 114.613 114.613 109.468 5.145 RESID 32 (T): HA 4.950 4.950 4.218 0.732 RESID 32 (T): CA 58.129 58.129 62.423 -4.294 RESID 32 (T): CB 69.098 69.098 66.988 2.110 RESID 32 (T): H 8.399 8.399 8.159 0.240 RESID 33 (P): HA 4.438 4.438 4.208 0.230 RESID 33 (P): C 178.207 178.207 178.892 -0.685 RESID 33 (P): CA 66.905 66.905 65.635 1.270 RESID 33 (P): CB 31.264 31.264 31.751 -0.487 RESID 34 (S): N 110.767 110.767 111.988 -1.221 RESID 34 (S): HA 4.026 4.026 4.109 -0.083 RESID 34 (S): C 176.742 176.742 176.533 0.209 RESID 34 (S): CA 61.782 61.782 61.461 0.321 RESID 34 (S): CB 62.432 62.432 62.691 -0.259 RESID 34 (S): H 8.407 8.407 8.438 -0.031 RESID 35 (R): N 120.135 120.135 121.624 -1.489 RESID 35 (R): HA 4.054 4.054 4.048 0.006 RESID 35 (R): C 178.283 178.283 178.847 -0.564 RESID 35 (R): CA 60.532 60.532 59.244 1.288 RESID 35 (R): CB 28.953 28.953 30.032 -1.079 RESID 35 (R): H 7.341 7.341 7.554 -0.213 RESID 36 (L): N 118.454 118.454 121.104 -2.650 RESID 36 (L): HA 4.054 4.054 4.037 0.017 RESID 36 (L): C 180.643 180.643 178.884 1.759 RESID 36 (L): CA 57.809 57.809 58.085 -0.276 RESID 36 (L): CB 41.778 41.778 41.206 0.571 RESID 36 (L): H 8.226 8.226 8.087 0.139 RESID 37 (M): N 121.073 121.073 119.632 1.441 RESID 37 (M): HA 3.928 3.928 4.003 -0.075 RESID 37 (M): C 177.671 177.671 178.668 -0.997 RESID 37 (M): CA 60.613 60.613 59.400 1.213 RESID 37 (M): CB 33.128 33.128 32.662 0.466 RESID 37 (M): H 8.447 8.447 8.251 0.196 RESID 38 (I): N 118.239 118.239 119.545 -1.306 RESID 38 (I): HA 3.440 3.440 3.724 -0.284 RESID 38 (I): C 177.092 177.092 178.310 -1.218 RESID 38 (I): CA 65.675 65.675 63.975 1.700 RESID 38 (I): CB 38.255 38.255 36.686 1.569 RESID 38 (I): H 7.763 7.763 8.083 -0.320 RESID 39 (L): N 116.073 116.073 120.551 -4.478 RESID 39 (L): HA 3.826 3.826 3.908 -0.082 RESID 39 (L): C 178.941 178.941 179.088 -0.147 RESID 39 (L): CA 58.031 58.031 58.535 -0.504 RESID 39 (L): CB 41.780 41.780 41.480 0.300 RESID 39 (L): H 8.538 8.538 8.683 -0.145 RESID 40 (T): N 106.678 106.678 115.231 -8.553 RESID 40 (T): HA 3.932 3.932 3.980 -0.048 RESID 40 (T): C 177.747 177.747 176.764 0.983 RESID 40 (T): CA 65.536 65.536 67.136 -1.600 RESID 40 (T): CB 68.360 68.360 68.307 0.053 RESID 40 (T): H 8.086 8.086 8.511 -0.425 RESID 41 (Q): N 122.344 122.344 121.190 1.154 RESID 41 (Q): HA 4.006 4.006 4.104 -0.098 RESID 41 (Q): C 178.348 178.348 178.470 -0.122 RESID 41 (Q): CA 57.925 57.925 59.005 -1.081 RESID 41 (Q): CB 27.520 27.520 28.232 -0.712 RESID 41 (Q): H 7.593 7.593 7.743 -0.150 RESID 42 (L): N 116.302 116.302 119.136 -2.834 RESID 42 (L): C 178.418 178.418 178.699 -0.281 RESID 42 (L): CA 55.531 55.531 57.277 -1.746 RESID 42 (L): CB 41.349 41.349 41.848 -0.499 RESID 42 (L): H 7.570 7.570 8.019 -0.449 RESID 43 (R): N 119.954 119.954 117.212 2.742 RESID 43 (R): HA 3.915 3.915 4.087 -0.172 RESID 43 (R): C 177.205 177.205 178.880 -1.675 RESID 43 (R): CA 58.704 58.704 58.070 0.634 RESID 43 (R): CB 29.443 29.443 29.988 -0.545 RESID 43 (R): H 7.612 7.612 8.109 -0.497 RESID 44 (N): N 114.682 114.682 117.079 -2.397 RESID 44 (N): HA 4.760 4.760 4.552 0.208 RESID 44 (N): C 174.507 174.507 176.022 -1.515 RESID 44 (N): CA 53.953 53.953 55.019 -1.066 RESID 44 (N): CB 39.030 39.030 39.178 -0.148 RESID 44 (N): H 7.567 7.567 8.063 -0.496 RESID 45 (G): N 109.113 109.113 105.601 3.512 RESID 45 (G): CA 44.268 44.268 44.865 -0.597 RESID 45 (G): H 7.361 7.361 7.618 -0.257 RESID 46 (P): C 178.412 178.412 176.079 2.333 RESID 46 (P): CA 62.580 62.580 62.686 -0.106 RESID 46 (P): CB 33.129 33.129 31.772 1.357 RESID 47 (L): N 120.363 120.363 123.104 -2.741 RESID 47 (L): HA 5.031 5.031 4.915 0.116 RESID 47 (L): CA 52.550 52.550 52.428 0.122 RESID 47 (L): CB 48.210 48.210 42.150 6.060 RESID 47 (L): H 8.252 8.252 8.284 -0.032 RESID 48 (P): C 177.313 177.313 178.454 -1.141 RESID 48 (P): CA 61.835 61.835 62.288 -0.453 RESID 48 (P): CB 32.383 32.383 32.589 -0.206 RESID 49 (V): N 119.384 119.384 118.204 1.180 RESID 49 (V): HA 3.607 3.607 3.697 -0.090 RESID 49 (V): C 176.710 176.710 178.423 -1.713 RESID 49 (V): CA 66.188 66.188 66.987 -0.799 RESID 49 (V): CB 31.581 31.581 31.508 0.073 RESID 49 (V): H 9.074 9.074 9.041 0.033 RESID 50 (T): N 111.293 111.293 113.851 -2.558 RESID 50 (T): HA 4.181 4.181 3.963 0.218 RESID 50 (T): C 176.717 176.717 176.149 0.568 RESID 50 (T): CA 65.063 65.063 66.866 -1.803 RESID 50 (T): CB 68.032 68.032 68.000 0.032 RESID 50 (T): H 7.848 7.848 8.360 -0.512 RESID 51 (D): N 120.138 120.138 121.312 -1.174 RESID 51 (D): HA 4.205 4.205 4.443 -0.238 RESID 51 (D): C 174.723 174.723 178.029 -3.306 RESID 51 (D): CA 56.781 56.781 56.716 0.065 RESID 51 (D): CB 41.111 41.111 40.724 0.387 RESID 51 (D): H 7.108 7.108 7.921 -0.813 RESID 52 (L): N 121.089 121.089 121.083 0.006 RESID 52 (L): HA 3.985 3.985 4.074 -0.089 RESID 52 (L): C 177.089 177.089 178.522 -1.433 RESID 52 (L): CA 58.161 58.161 57.753 0.408 RESID 52 (L): CB 41.780 41.780 41.034 0.746 RESID 52 (L): H 7.943 7.943 8.231 -0.288 RESID 53 (A): N 119.237 119.237 121.542 -2.305 RESID 53 (A): HA 3.872 3.872 3.888 -0.016 RESID 53 (A): C 179.466 179.466 179.665 -0.199 RESID 53 (A): CA 55.663 55.663 55.480 0.183 RESID 53 (A): CB 17.619 17.619 18.038 -0.419 RESID 53 (A): H 8.480 8.480 8.170 0.310 RESID 54 (E): N 115.655 115.655 119.050 -3.395 RESID 54 (E): HA 4.054 4.054 3.998 0.056 RESID 54 (E): C 179.073 179.073 178.196 0.877 RESID 54 (E): CA 58.827 58.827 58.818 0.009 RESID 54 (E): CB 29.400 29.400 29.382 0.018 RESID 54 (E): H 7.705 7.705 7.790 -0.085 RESID 55 (A): N 120.276 120.276 121.188 -0.912 RESID 55 (A): HA 4.137 4.137 4.104 0.033 RESID 55 (A): C 179.771 179.771 179.309 0.462 RESID 55 (A): CA 54.661 54.661 54.445 0.216 RESID 55 (A): CB 18.235 18.235 18.941 -0.706 RESID 55 (A): H 7.928 7.928 7.802 0.126 RESID 56 (I): N 107.195 107.195 117.026 -9.831 RESID 56 (I): C 176.053 176.053 176.422 -0.369 RESID 56 (I): CA 60.551 60.551 63.039 -2.488 RESID 56 (I): CB 38.497 38.497 39.047 -0.550 RESID 56 (I): H 7.507 7.507 8.203 -0.696 RESID 57 (G): N 111.108 111.108 106.786 4.322 RESID 57 (G): C 174.421 174.421 173.551 0.870 RESID 57 (G): CA 46.960 46.960 44.719 2.241 RESID 57 (G): H 7.757 7.757 7.822 -0.065 RESID 58 (M): N 118.089 118.089 119.628 -1.539 RESID 58 (M): HA 3.933 3.933 4.069 -0.136 RESID 58 (M): C 174.157 174.157 174.833 -0.676 RESID 58 (M): CA 54.091 54.091 56.603 -2.512 RESID 58 (M): CB 38.062 38.062 32.550 5.512 RESID 58 (M): H 7.659 7.659 8.346 -0.687 RESID 59 (E): N 121.656 121.656 119.458 2.198 RESID 59 (E): HA 4.340 4.340 4.334 0.006 RESID 59 (E): C 178.355 178.355 176.470 1.885 RESID 59 (E): CA 56.643 56.643 56.665 -0.022 RESID 59 (E): CB 30.029 30.029 30.454 -0.425 RESID 59 (E): H 8.523 8.523 8.667 -0.144 RESID 60 (Q): N 123.686 123.686 119.839 3.847 RESID 60 (Q): HA 4.214 4.214 3.979 0.235 RESID 60 (Q): C 177.961 177.961 177.419 0.542 RESID 60 (Q): CA 60.616 60.616 59.040 1.576 RESID 60 (Q): CB 29.015 29.015 28.254 0.761 RESID 60 (Q): H 9.009 9.009 8.669 0.340 RESID 61 (S): N 115.101 115.101 115.874 -0.773 RESID 61 (S): C 176.801 176.801 176.215 0.586 RESID 61 (S): CA 61.213 61.213 60.920 0.293 RESID 61 (S): H 8.964 8.964 8.290 0.674 RESID 62 (A): N 126.069 126.069 124.095 1.974 RESID 62 (A): HA 4.351 4.351 4.131 0.220 RESID 62 (A): C 180.635 180.635 179.878 0.757 RESID 62 (A): CA 54.258 54.258 54.873 -0.615 RESID 62 (A): CB 18.623 18.623 18.253 0.370 RESID 62 (A): H 7.103 7.103 8.201 -1.098 RESID 63 (V): N 119.252 119.252 119.123 0.129 RESID 63 (V): C 177.842 177.842 177.791 0.051 RESID 63 (V): CA 66.798 66.798 66.314 0.484 RESID 63 (V): CB 31.264 31.264 31.260 0.004 RESID 63 (V): H 7.971 7.971 7.797 0.174 RESID 64 (S): N 115.494 115.494 115.153 0.341 RESID 64 (S): HA 4.034 4.034 3.910 0.124 RESID 64 (S): C 176.835 176.835 176.583 0.252 RESID 64 (S): CA 62.400 62.400 61.932 0.468 RESID 64 (S): CB 62.752 62.752 63.075 -0.323 RESID 64 (S): H 8.743 8.743 8.263 0.480 RESID 65 (H): N 120.010 120.010 121.472 -1.462 RESID 65 (H): HA 4.360 4.360 4.276 0.084 RESID 65 (H): C 177.731 177.731 177.613 0.118 RESID 65 (H): CA 59.998 59.998 59.870 0.128 RESID 65 (H): CB 29.934 29.934 29.843 0.091 RESID 65 (H): H 7.804 7.804 8.396 -0.592 RESID 66 (Q): N 115.590 115.590 118.148 -2.558 RESID 66 (Q): HA 4.035 4.035 3.901 0.134 RESID 66 (Q): C 179.055 179.055 178.589 0.466 RESID 66 (Q): CA 57.530 57.530 58.645 -1.115 RESID 66 (Q): H 7.751 7.751 8.252 -0.501 RESID 67 (L): N 118.746 118.746 121.721 -2.975 RESID 67 (L): HA 3.947 3.947 3.942 0.005 RESID 67 (L): C 178.334 178.334 178.813 -0.479 RESID 67 (L): CA 57.846 57.846 58.155 -0.309 RESID 67 (L): CB 41.103 41.103 41.751 -0.648 RESID 67 (L): H 8.648 8.648 8.762 -0.114 RESID 68 (R): N 119.610 119.610 118.390 1.220 RESID 68 (R): HA 3.943 3.943 3.965 -0.022 RESID 68 (R): C 178.807 178.807 178.886 -0.079 RESID 68 (R): CA 59.377 59.377 58.836 0.541 RESID 68 (R): CB 29.475 29.475 29.509 -0.034 RESID 68 (R): H 7.607 7.607 8.217 -0.610 RESID 69 (V): N 119.719 119.719 120.317 -0.598 RESID 69 (V): HA 3.633 3.633 3.650 -0.017 RESID 69 (V): C 178.690 178.690 178.054 0.636 RESID 69 (V): CA 66.454 66.454 66.291 0.163 RESID 69 (V): CB 31.779 31.779 31.181 0.598 RESID 69 (V): H 7.259 7.259 7.877 -0.618 RESID 70 (L): N 117.532 117.532 119.505 -1.973 RESID 70 (L): HA 3.948 3.948 3.857 0.091 RESID 70 (L): C 179.144 179.144 178.895 0.249 RESID 70 (L): CA 57.750 57.750 58.214 -0.464 RESID 70 (L): CB 41.860 41.860 41.298 0.562 RESID 70 (L): H 8.375 8.375 8.424 -0.049 RESID 71 (R): N 122.498 122.498 119.304 3.194 RESID 71 (R): HA 3.931 3.931 3.938 -0.007 RESID 71 (R): C 180.499 180.499 178.777 1.722 RESID 71 (R): CA 58.777 58.777 59.426 -0.649 RESID 71 (R): CB 30.155 30.155 30.061 0.094 RESID 71 (R): H 8.822 8.822 8.544 0.278 RESID 72 (N): N 121.816 121.816 118.317 3.499 RESID 72 (N): C 177.170 177.170 177.528 -0.358 RESID 72 (N): CA 55.777 55.777 55.599 0.178 RESID 72 (N): CB 37.734 37.734 38.035 -0.301 RESID 72 (N): H 8.144 8.144 7.819 0.325 RESID 73 (L): N 117.044 117.044 118.102 -1.058 RESID 73 (L): HA 4.345 4.345 4.247 0.098 RESID 73 (L): C 176.984 176.984 177.908 -0.924 RESID 73 (L): CA 55.125 55.125 56.339 -1.214 RESID 73 (L): CB 43.269 43.269 42.494 0.775 RESID 73 (L): H 7.804 7.804 7.648 0.156 RESID 74 (G): N 106.621 106.621 106.479 0.142 RESID 74 (G): C 173.266 173.266 173.117 0.149 RESID 74 (G): CA 46.022 46.022 44.934 1.088 RESID 74 (G): H 7.851 7.851 8.333 -0.482 RESID 75 (L): N 114.582 114.582 121.715 -7.133 RESID 75 (L): C 177.562 177.562 175.123 2.439 RESID 75 (L): CA 56.031 56.031 55.484 0.547 RESID 75 (L): CB 44.444 44.444 44.043 0.401 RESID 75 (L): H 7.808 7.808 8.072 -0.264 RESID 76 (V): N 110.980 110.980 114.062 -3.082 RESID 76 (V): HA 4.527 4.527 4.691 -0.164 RESID 76 (V): C 173.922 173.922 173.870 0.052 RESID 76 (V): CA 57.943 57.943 59.813 -1.870 RESID 76 (V): CB 36.029 36.029 35.384 0.645 RESID 76 (V): H 7.079 7.079 7.385 -0.306 RESID 77 (V): N 118.619 118.619 120.364 -1.745 RESID 77 (V): HA 5.302 5.302 4.574 0.728 RESID 77 (V): C 174.041 174.041 174.372 -0.331 RESID 77 (V): CA 59.999 59.999 60.931 -0.932 RESID 77 (V): H 9.024 9.024 9.223 -0.199 RESID 78 (G): N 109.451 109.451 109.469 -0.018 RESID 78 (G): C 172.225 172.225 172.518 -0.293 RESID 78 (G): CA 44.462 44.462 44.568 -0.106 RESID 78 (G): H 8.265 8.265 8.290 -0.025 RESID 79 (D): N 122.826 122.826 122.580 0.246 RESID 79 (D): HA 4.746 4.746 4.724 0.022 RESID 79 (D): C 174.817 174.817 175.279 -0.462 RESID 79 (D): CA 53.111 53.111 51.961 1.150 RESID 79 (D): CB 43.655 43.655 42.392 1.263 RESID 79 (D): H 8.479 8.479 8.383 0.096 RESID 80 (R): N 122.613 122.613 127.133 -4.520 RESID 80 (R): HA 4.412 4.412 4.197 0.215 RESID 80 (R): C 175.546 175.546 174.701 0.845 RESID 80 (R): CA 56.318 56.318 56.021 0.297 RESID 80 (R): CB 30.376 30.376 30.760 -0.384 RESID 80 (R): H 8.580 8.580 8.456 0.124 RESID 81 (A): N 129.263 129.263 128.637 0.626 RESID 81 (A): HA 4.452 4.452 4.621 -0.169 RESID 81 (A): C 177.126 177.126 177.336 -0.210 RESID 81 (A): CA 51.620 51.620 50.937 0.683 RESID 81 (A): CB 19.260 19.260 22.004 -2.744 RESID 81 (A): H 8.396 8.396 8.548 -0.152 RESID 82 (G): N 112.739 112.739 109.284 3.455 RESID 82 (G): C 174.856 174.856 174.244 0.612 RESID 82 (G): CA 46.392 46.392 46.137 0.255 RESID 82 (G): H 8.641 8.641 8.957 -0.316 RESID 83 (R): N 124.780 124.780 116.384 8.396 RESID 83 (R): HA 4.323 4.323 4.496 -0.173 RESID 83 (R): C 176.339 176.339 175.932 0.407 RESID 83 (R): CA 56.690 56.690 56.113 0.577 RESID 83 (R): CB 30.221 30.221 31.990 -1.769 RESID 83 (R): H 8.728 8.728 8.512 0.216 RESID 84 (S): N 114.678 114.678 114.479 0.199 RESID 84 (S): C 172.869 172.869 171.861 1.008 RESID 84 (S): CA 56.834 56.834 57.960 -1.126 RESID 84 (S): CB 65.191 65.191 66.052 -0.861 RESID 84 (S): H 7.821 7.821 7.696 0.125 RESID 85 (I): N 122.996 122.996 122.222 0.774 RESID 85 (I): C 175.521 175.521 174.034 1.487 RESID 85 (I): CA 60.235 60.235 59.192 1.043 RESID 85 (I): CB 38.136 38.136 40.517 -2.381 RESID 85 (I): H 8.232 8.232 8.269 -0.037 RESID 86 (V): N 121.845 121.845 129.644 -7.799 RESID 86 (V): HA 4.310 4.310 4.234 0.076 RESID 86 (V): C 174.818 174.818 174.141 0.677 RESID 86 (V): CA 59.738 59.738 60.635 -0.896 RESID 86 (V): CB 34.221 34.221 34.075 0.146 RESID 86 (V): H 8.495 8.495 8.467 0.028 RESID 87 (Y): N 125.020 125.020 126.270 -1.250 RESID 87 (Y): HA 4.319 4.319 4.639 -0.320 RESID 87 (Y): C 173.808 173.808 175.073 -1.265 RESID 87 (Y): CA 57.465 57.465 57.556 -0.091 RESID 87 (Y): CB 41.480 41.480 40.412 1.068 RESID 87 (Y): H 8.488 8.488 8.780 -0.292 RESID 88 (S): N 110.681 110.681 115.376 -4.695 RESID 88 (S): HA 5.414 5.414 4.844 0.570 RESID 88 (S): C 174.693 174.693 173.239 1.454 RESID 88 (S): CA 56.113 56.113 56.113 -0.000 RESID 88 (S): CB 66.309 66.309 66.017 0.292 RESID 88 (S): H 8.718 8.718 9.188 -0.470 RESID 89 (L): N 119.612 119.612 119.782 -0.170 RESID 89 (L): HA 4.927 4.927 4.540 0.387 RESID 89 (L): C 179.031 179.031 177.776 1.255 RESID 89 (L): CA 55.325 55.325 54.017 1.308 RESID 89 (L): CB 41.720 41.720 42.113 -0.393 RESID 89 (L): H 9.034 9.034 8.140 0.894 RESID 90 (Y): N 120.540 120.540 121.994 -1.454 RESID 90 (Y): HA 4.622 4.622 4.107 0.515 RESID 90 (Y): CA 61.712 61.712 60.570 1.142 RESID 90 (Y): H 8.075 8.075 8.216 -0.141 RESID 93 (H): C 177.850 177.850 177.691 0.159 RESID 94 (V): N 120.211 120.211 120.287 -0.076 RESID 94 (V): HA 3.501 3.501 3.794 -0.293 RESID 94 (V): C 176.785 176.785 178.162 -1.377 RESID 94 (V): CA 66.666 66.666 66.118 0.548 RESID 94 (V): CB 31.637 31.637 31.210 0.427 RESID 94 (V): H 8.164 8.164 8.229 -0.065 RESID 95 (A): N 119.221 119.221 120.305 -1.084 RESID 95 (A): HA 3.790 3.790 4.026 -0.236 RESID 95 (A): C 177.979 177.979 179.728 -1.749 RESID 95 (A): CA 55.479 55.479 55.314 0.165 RESID 95 (A): CB 18.110 18.110 17.961 0.149 RESID 95 (A): H 6.942 6.942 8.355 -1.413 RESID 96 (Q): N 115.416 115.416 119.778 -4.362 RESID 96 (Q): HA 4.035 4.035 4.034 0.001 RESID 96 (Q): C 177.993 177.993 178.332 -0.339 RESID 96 (Q): CA 58.842 58.842 58.777 0.065 RESID 96 (Q): CB 28.029 28.029 28.624 -0.595 RESID 96 (Q): H 7.795 7.795 7.705 0.090 RESID 97 (L): N 120.758 120.758 119.566 1.192 RESID 97 (L): HA 3.849 3.849 4.126 -0.277 RESID 97 (L): C 177.974 177.974 179.415 -1.441 RESID 97 (L): CA 59.282 59.282 57.803 1.479 RESID 97 (L): CB 41.046 41.046 41.106 -0.060 RESID 97 (L): H 8.197 8.197 8.118 0.079 RESID 98 (L): N 117.567 117.567 121.036 -3.469 RESID 98 (L): HA 3.830 3.830 3.966 -0.136 RESID 98 (L): C 178.219 178.219 178.732 -0.513 RESID 98 (L): CA 57.730 57.730 58.279 -0.549 RESID 98 (L): CB 41.862 41.862 41.536 0.326 RESID 98 (L): H 7.660 7.660 8.450 -0.790 RESID 99 (D): N 118.607 118.607 119.647 -1.040 RESID 99 (D): HA 4.109 4.109 4.342 -0.233 RESID 99 (D): C 179.382 179.382 179.167 0.215 RESID 99 (D): CA 58.035 58.035 57.690 0.345 RESID 99 (D): CB 39.839 39.839 40.230 -0.391 RESID 99 (D): H 8.295 8.295 8.536 -0.241 RESID 100 (E): N 117.542 117.542 120.454 -2.912 RESID 100 (E): HA 3.849 3.849 3.852 -0.003 RESID 100 (E): C 179.389 179.389 178.643 0.746 RESID 100 (E): CA 58.023 58.023 58.958 -0.935 RESID 100 (E): CB 29.029 29.029 29.648 -0.619 RESID 100 (E): H 8.334 8.334 8.011 0.323 RESID 101 (A): N 122.890 122.890 122.820 0.070 RESID 101 (A): HA 3.998 3.998 4.057 -0.059 RESID 101 (A): C 180.184 180.184 179.603 0.581 RESID 101 (A): CA 55.520 55.520 55.383 0.137 RESID 101 (A): CB 17.619 17.619 18.577 -0.958 RESID 101 (A): H 8.550 8.550 8.437 0.113 RESID 102 (I): N 119.952 119.952 119.441 0.511 RESID 102 (I): HA 3.589 3.589 3.787 -0.198 RESID 102 (I): C 178.114 178.114 176.916 1.198 RESID 102 (I): CA 65.376 65.376 64.008 1.368 RESID 102 (I): CB 38.029 38.029 37.953 0.076 RESID 102 (I): H 8.493 8.493 8.274 0.219 RESID 103 (Y): N 120.625 120.625 121.133 -0.508 RESID 103 (Y): HA 4.171 4.171 4.058 0.113 RESID 103 (Y): C 179.772 179.772 177.696 2.076 RESID 103 (Y): CA 60.724 60.724 62.245 -1.521 RESID 103 (Y): CB 37.500 37.500 38.222 -0.722 RESID 103 (Y): H 8.520 8.520 7.928 0.592 RESID 104 (H): N 117.456 117.456 117.642 -0.186 RESID 104 (H): HA 4.425 4.425 4.260 0.165 RESID 104 (H): C 176.377 176.377 178.015 -1.638 RESID 104 (H): CA 60.043 60.043 58.111 1.932 RESID 104 (H): CB 29.029 29.029 29.287 -0.258 RESID 104 (H): H 8.622 8.622 8.725 -0.103 RESID 105 (S): N 113.596 113.596 114.452 -0.856 RESID 105 (S): C 176.712 176.712 176.083 0.629 RESID 105 (S): CA 61.852 61.852 61.426 0.426 RESID 105 (S): CB 63.550 63.550 63.390 0.160 RESID 105 (S): H 7.900 7.900 8.307 -0.407 RESID 106 (E): N 119.022 119.022 119.710 -0.688 RESID 106 (E): HA 4.013 4.013 4.096 -0.083 RESID 106 (E): C 177.902 177.902 177.327 0.575 RESID 106 (E): CA 58.031 58.031 58.031 0.000 RESID 106 (E): CB 29.279 29.279 30.023 -0.744 RESID 106 (E): H 8.181 8.181 8.205 -0.024 RESID 107 (H): N 116.482 116.482 117.719 -1.237 RESID 107 (H): HA 4.407 4.407 4.129 0.278 RESID 107 (H): C 175.575 175.575 176.875 -1.300 RESID 107 (H): CA 57.343 57.343 58.448 -1.105 RESID 107 (H): CB 28.580 28.580 29.942 -1.362 RESID 107 (H): H 7.770 7.770 7.632 0.138 RESID 108 (L): N 120.346 120.346 121.132 -0.786 RESID 108 (L): HA 4.054 4.054 4.118 -0.064 RESID 108 (L): C 177.404 177.404 176.427 0.977 RESID 108 (L): CA 55.991 55.991 55.952 0.039 RESID 108 (L): CB 42.030 42.030 39.733 2.297 RESID 108 (L): H 7.682 7.682 7.819 -0.137 RESID 109 (H): N 117.222 117.222 123.658 -6.436 RESID 109 (H): HA 4.054 4.054 4.665 -0.611 RESID 109 (H): C 174.606 174.606 175.547 -0.941 RESID 109 (H): CA 56.029 56.029 55.532 0.496 RESID 109 (H): CB 28.517 28.517 31.790 -3.273 RESID 109 (H): H 8.030 8.030 7.990 0.040 RESID 110 (L): N 121.114 121.114 128.550 -7.436 RESID 110 (L): HA 4.298 4.298 4.076 0.222 RESID 110 (L): C 178.028 178.028 177.011 1.017 RESID 110 (L): CA 55.574 55.574 54.780 0.794 RESID 110 (L): CB 42.076 42.076 41.735 0.341 RESID 110 (L): H 7.973 7.973 8.251 -0.278 RESID 111 (G): N 108.631 108.631 105.425 3.206 RESID 111 (G): C 174.606 174.606 174.629 -0.023 RESID 111 (G): CA 45.580 45.580 44.758 0.822 RESID 111 (G): H 8.255 8.255 6.746 1.509 RESID 112 (L): N 121.022 121.022 121.214 -0.192 RESID 112 (L): HA 4.359 4.359 3.793 0.566 RESID 112 (L): C 177.701 177.701 176.694 1.007 RESID 112 (L): CA 55.476 55.476 55.204 0.272 RESID 112 (L): CB 41.899 41.899 41.050 0.848 RESID 112 (L): H 7.981 7.981 8.653 -0.672 RESID 113 (S): N 115.471 115.471 112.740 2.731 RESID 113 (S): HA 4.432 4.432 3.982 0.450 RESID 113 (S): C 174.381 174.381 173.647 0.734 RESID 113 (S): CA 58.527 58.527 60.641 -2.114 RESID 113 (S): CB 63.593 63.593 63.014 0.579 RESID 113 (S): H 8.215 8.215 8.389 -0.174 RESID 114 (D): N 121.696 121.696 118.569 3.127 RESID 114 (D): HA 4.427 4.427 4.686 -0.259 RESID 114 (D): C 175.958 175.958 175.461 0.497 RESID 114 (D): CA 54.213 54.213 53.322 0.891 RESID 114 (D): CB 41.030 41.030 41.279 -0.249 RESID 114 (D): H 8.203 8.203 8.005 0.198 RESID 115 (R): N 120.088 120.088 117.484 2.604 RESID 115 (R): HA 4.272 4.272 4.070 0.202 RESID 115 (R): C 175.792 175.792 176.541 -0.749 RESID 115 (R): CA 55.735 55.735 57.421 -1.686 RESID 115 (R): CB 30.586 30.586 30.293 0.293 RESID 115 (R): H 8.016 8.016 8.331 -0.315 RESID 116 (H): N 120.597 120.597 118.636 1.961 RESID 116 (H): CA 53.697 53.697 53.094 0.603 RESID 116 (H): CB 29.299 29.299 29.448 -0.149 RESID 116 (H): H 8.385 8.385 7.725 0.660 RESID 117 (P): HA 4.482 4.482 4.546 -0.064 RESID 117 (P): C 177.090 177.090 177.110 -0.020 RESID 117 (P): CA 63.177 63.177 63.093 0.084 RESID 117 (P): CB 31.820 31.820 32.457 -0.637 RESID 118 (S): N 116.220 116.220 119.127 -2.907 RESID 118 (S): HA 4.465 4.465 4.307 0.158 RESID 118 (S): C 174.287 174.287 174.494 -0.207 RESID 118 (S): CA 58.110 58.110 59.835 -1.725 RESID 118 (S): CB 63.750 63.750 63.707 0.043 RESID 118 (S): H 8.487 8.487 8.627 -0.140 RESID 119 (A): N 126.082 126.082 122.409 3.673 RESID 119 (A): HA 4.439 4.439 4.361 0.078 RESID 119 (A): C 176.879 176.879 176.190 0.689 RESID 119 (A): CA 52.449 52.449 51.775 0.674 RESID 119 (A): CB 19.483 19.483 19.693 -0.210 RESID 119 (A): H 8.295 8.295 7.516 0.779 N HA C CA CB H RESID 4 (G): 2.128 ----- 0.096 0.477 ----- 0.367 RESID 5 (V): 1.395 -0.387 1.376 0.552 -1.392 0.194 RESID 6 (E): -2.250 -0.178 0.394 0.912 -0.404 -0.115 RESID 7 (G): -1.331 ----- -0.336 0.821 ----- -0.206 RESID 8 (R): -2.768 0.005 -0.035 0.062 -1.081 -0.392 RESID 9 (N): -0.924 -0.363 -0.751 0.399 -0.642 -0.087 RESID 10 (R): -1.504 0.169 ----- -1.206 0.443 -0.402 RESID 11 (P): ----- -0.033 0.341 0.681 -0.772 ----- RESID 12 (S): -0.782 0.232 -0.192 -1.692 1.242 -0.108 RESID 13 (A): -2.217 -0.095 ----- -1.277 -1.072 -0.043 RESID 14 (P): ----- ----- 0.267 0.226 2.050 ----- RESID 15 (L): -0.832 -0.015 -2.291 -0.230 1.282 0.063 RESID 16 (D): -0.562 0.430 -2.264 -5.228 0.977 -1.024 RESID 17 (S): 0.510 0.012 0.510 1.238 ----- 0.586 RESID 18 (Q): 2.653 0.129 0.359 -0.269 -0.220 -0.477 RESID 19 (A): 3.088 0.125 1.277 -0.102 0.895 0.838 RESID 20 (A): -1.982 0.114 -0.106 0.457 -0.119 0.905 RESID 21 (A): -2.009 0.137 0.306 0.019 -0.042 -0.157 RESID 22 (Q): 0.870 0.182 0.691 -0.161 -0.710 -0.641 RESID 23 (V): 1.168 0.243 -0.026 0.033 -0.329 0.560 RESID 24 (A): -0.299 0.171 -0.981 0.494 -1.271 0.100 RESID 25 (S): -1.140 -0.049 0.599 0.504 -0.110 -0.446 RESID 26 (T): 2.342 0.358 -1.059 1.318 0.407 -0.034 RESID 27 (L): -1.980 -0.456 -0.934 0.255 0.854 -0.399 RESID 28 (Q): -3.735 -0.257 1.376 0.288 -0.993 0.429 RESID 29 (A): -3.064 -0.041 -1.584 -0.762 -0.105 -0.415 RESID 30 (L): -4.429 0.001 -1.076 -1.156 1.473 -0.735 RESID 31 (A): 1.984 -0.049 0.028 -1.433 -1.234 0.038 RESID 32 (T): 5.145 0.732 ----- -4.294 2.110 0.240 RESID 33 (P): ----- 0.230 -0.685 1.270 -0.487 ----- RESID 34 (S): -1.221 -0.083 0.209 0.321 -0.259 -0.031 RESID 35 (R): -1.489 0.006 -0.564 1.288 -1.079 -0.213 RESID 36 (L): -2.650 0.017 1.759 -0.276 0.571 0.139 RESID 37 (M): 1.441 -0.075 -0.997 1.213 0.466 0.196 RESID 38 (I): -1.306 -0.284 -1.218 1.700 1.569 -0.320 RESID 39 (L): -4.478 -0.082 -0.147 -0.504 0.300 -0.145 RESID 40 (T): -8.553 -0.048 0.983 -1.600 0.053 -0.425 RESID 41 (Q): 1.154 -0.098 -0.122 -1.081 -0.712 -0.150 RESID 42 (L): -2.834 ----- -0.281 -1.746 -0.499 -0.449 RESID 43 (R): 2.742 -0.172 -1.675 0.634 -0.545 -0.497 RESID 44 (N): -2.397 0.208 -1.515 -1.066 -0.148 -0.496 RESID 45 (G): 3.512 ----- ----- -0.597 ----- -0.257 RESID 46 (P): ----- ----- 2.333 -0.106 1.357 ----- RESID 47 (L): -2.741 0.116 ----- 0.122 6.060 -0.032 RESID 48 (P): ----- ----- -1.141 -0.453 -0.206 ----- RESID 49 (V): 1.180 -0.090 -1.713 -0.799 0.073 0.033 RESID 50 (T): -2.558 0.218 0.568 -1.803 0.032 -0.512 RESID 51 (D): -1.174 -0.238 -3.306 0.065 0.387 -0.813 RESID 52 (L): 0.006 -0.089 -1.433 0.408 0.746 -0.288 RESID 53 (A): -2.305 -0.016 -0.199 0.183 -0.419 0.310 RESID 54 (E): -3.395 0.056 0.877 0.009 0.018 -0.085 RESID 55 (A): -0.912 0.033 0.462 0.216 -0.706 0.126 RESID 56 (I): -9.831 ----- -0.369 -2.488 -0.550 -0.696 RESID 57 (G): 4.322 ----- 0.870 2.241 ----- -0.065 RESID 58 (M): -1.539 -0.136 -0.676 -2.512 5.512 -0.687 RESID 59 (E): 2.198 0.006 1.885 -0.022 -0.425 -0.144 RESID 60 (Q): 3.847 0.235 0.542 1.576 0.761 0.340 RESID 61 (S): -0.773 ----- 0.586 0.293 ----- 0.674 RESID 62 (A): 1.974 0.220 0.757 -0.615 0.370 -1.098 RESID 63 (V): 0.129 ----- 0.051 0.484 0.004 0.174 RESID 64 (S): 0.341 0.124 0.252 0.468 -0.323 0.480 RESID 65 (H): -1.462 0.084 0.118 0.128 0.091 -0.592 RESID 66 (Q): -2.558 0.134 0.466 -1.115 ----- -0.501 RESID 67 (L): -2.975 0.005 -0.479 -0.309 -0.648 -0.114 RESID 68 (R): 1.220 -0.022 -0.079 0.541 -0.034 -0.610 RESID 69 (V): -0.598 -0.017 0.636 0.163 0.598 -0.618 RESID 70 (L): -1.973 0.091 0.249 -0.464 0.562 -0.049 RESID 71 (R): 3.194 -0.007 1.722 -0.649 0.094 0.278 RESID 72 (N): 3.499 ----- -0.358 0.178 -0.301 0.325 RESID 73 (L): -1.058 0.098 -0.924 -1.214 0.775 0.156 RESID 74 (G): 0.142 ----- 0.149 1.088 ----- -0.482 RESID 75 (L): -7.133 ----- 2.439 0.547 0.401 -0.264 RESID 76 (V): -3.082 -0.164 0.052 -1.870 0.645 -0.306 RESID 77 (V): -1.745 0.728 -0.331 -0.932 ----- -0.199 RESID 78 (G): -0.018 ----- -0.293 -0.106 ----- -0.025 RESID 79 (D): 0.246 0.022 -0.462 1.150 1.263 0.096 RESID 80 (R): -4.520 0.215 0.845 0.297 -0.384 0.124 RESID 81 (A): 0.626 -0.169 -0.210 0.683 -2.744 -0.152 RESID 82 (G): 3.455 ----- 0.612 0.255 ----- -0.316 RESID 83 (R): 8.396 -0.173 0.407 0.577 -1.769 0.216 RESID 84 (S): 0.199 ----- 1.008 -1.126 -0.861 0.125 RESID 85 (I): 0.774 ----- 1.487 1.043 -2.381 -0.037 RESID 86 (V): -7.799 0.076 0.677 -0.896 0.146 0.028 RESID 87 (Y): -1.250 -0.320 -1.265 -0.091 1.068 -0.292 RESID 88 (S): -4.695 0.570 1.454 -0.000 0.292 -0.470 RESID 89 (L): -0.170 0.387 1.255 1.308 -0.393 0.894 RESID 90 (Y): -1.454 0.515 ----- 1.142 ----- -0.141 RESID 93 (H): ----- ----- 0.159 ----- ----- ----- RESID 94 (V): -0.076 -0.293 -1.377 0.548 0.427 -0.065 RESID 95 (A): -1.084 -0.236 -1.749 0.165 0.149 -1.413 RESID 96 (Q): -4.362 0.001 -0.339 0.065 -0.595 0.090 RESID 97 (L): 1.192 -0.277 -1.441 1.479 -0.060 0.079 RESID 98 (L): -3.469 -0.136 -0.513 -0.549 0.326 -0.790 RESID 99 (D): -1.040 -0.233 0.215 0.345 -0.391 -0.241 RESID 100 (E): -2.912 -0.003 0.746 -0.935 -0.619 0.323 RESID 101 (A): 0.070 -0.059 0.581 0.137 -0.958 0.113 RESID 102 (I): 0.511 -0.198 1.198 1.368 0.076 0.219 RESID 103 (Y): -0.508 0.113 2.076 -1.521 -0.722 0.592 RESID 104 (H): -0.186 0.165 -1.638 1.932 -0.258 -0.103 RESID 105 (S): -0.856 ----- 0.629 0.426 0.160 -0.407 RESID 106 (E): -0.688 -0.083 0.575 0.000 -0.744 -0.024 RESID 107 (H): -1.237 0.278 -1.300 -1.105 -1.362 0.138 RESID 108 (L): -0.786 -0.064 0.977 0.039 2.297 -0.137 RESID 109 (H): -6.436 -0.611 -0.941 0.496 -3.273 0.040 RESID 110 (L): -7.436 0.222 1.017 0.794 0.341 -0.278 RESID 111 (G): 3.206 ----- -0.023 0.822 ----- 1.509 RESID 112 (L): -0.192 0.566 1.007 0.272 0.848 -0.672 RESID 113 (S): 2.731 0.450 0.734 -2.114 0.579 -0.174 RESID 114 (D): 3.127 -0.259 0.497 0.891 -0.249 0.198 RESID 115 (R): 2.604 0.202 -0.749 -1.686 0.293 -0.315 RESID 116 (H): 1.961 ----- ----- 0.603 -0.149 0.660 RESID 117 (P): ----- -0.064 -0.020 0.084 -0.637 ----- RESID 118 (S): -2.907 0.158 -0.207 -1.725 0.043 -0.140 RESID 119 (A): 3.673 0.078 0.689 0.674 -0.210 0.779 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 107 Average Difference: 0.689 +/- 2.938 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 108 Average Difference: -0.034 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 108 Average Difference: -0.006 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 114 Average Difference: 0.096 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 101 Average Difference: -0.045 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 107 Average Difference: 0.086 +/- 0.447 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 174.091 1.085 RESID 3 (H): CA 55.900 55.900 56.282 -0.382 RESID 3 (H): CB 30.029 30.029 29.455 0.574 RESID 4 (G): N 110.613 110.613 107.487 3.126 RESID 4 (G): C 174.068 174.068 172.633 1.435 RESID 4 (G): CA 45.141 45.141 45.042 0.099 RESID 4 (G): H 8.500 8.500 8.088 0.412 RESID 5 (V): N 119.318 119.318 117.587 1.731 RESID 5 (V): HA 4.128 4.128 4.451 -0.323 RESID 5 (V): C 176.361 176.361 175.752 0.609 RESID 5 (V): CA 61.987 61.987 60.995 0.992 RESID 5 (V): CB 32.635 32.635 33.070 -0.435 RESID 5 (V): H 8.094 8.094 7.978 0.116 RESID 6 (E): N 124.369 124.369 126.070 -1.701 RESID 6 (E): HA 4.288 4.288 4.279 0.009 RESID 6 (E): C 177.012 177.012 176.887 0.125 RESID 6 (E): CA 56.699 56.699 56.599 0.100 RESID 6 (E): CB 30.029 30.029 29.967 0.062 RESID 6 (E): H 8.545 8.545 8.946 -0.401 RESID 7 (G): N 109.747 109.747 106.578 3.169 RESID 7 (G): C 174.117 174.117 174.022 0.095 RESID 7 (G): CA 45.568 45.568 44.562 1.006 RESID 7 (G): H 8.352 8.352 7.965 0.387 RESID 8 (R): N 120.059 120.059 121.355 -1.296 RESID 8 (R): HA 4.342 4.342 4.089 0.253 RESID 8 (R): C 176.016 176.016 176.246 -0.230 RESID 8 (R): CA 55.833 55.833 56.896 -1.063 RESID 8 (R): CB 30.444 30.444 30.397 0.047 RESID 8 (R): H 8.084 8.084 8.595 -0.511 RESID 9 (N): N 119.379 119.379 117.327 2.052 RESID 9 (N): HA 4.332 4.332 4.512 -0.180 RESID 9 (N): C 174.667 174.667 174.343 0.324 RESID 9 (N): CA 53.441 53.441 53.619 -0.178 RESID 9 (N): CB 38.480 38.480 37.303 1.177 RESID 9 (N): H 8.411 8.411 8.407 0.004 RESID 10 (R): N 121.700 121.700 119.949 1.751 RESID 10 (R): HA 4.649 4.649 4.379 0.270 RESID 10 (R): CA 53.147 53.147 55.034 -1.887 RESID 10 (R): CB 30.197 30.197 30.421 -0.224 RESID 10 (R): H 8.138 8.138 7.956 0.182 RESID 11 (P): HA 4.443 4.443 4.539 -0.096 RESID 11 (P): C 176.815 176.815 175.802 1.013 RESID 11 (P): CA 63.177 63.177 62.667 0.510 RESID 11 (P): CB 31.820 31.820 32.633 -0.813 RESID 12 (S): N 116.291 116.291 118.478 -2.187 RESID 12 (S): HA 4.418 4.418 4.634 -0.216 RESID 12 (S): C 173.702 173.702 173.141 0.561 RESID 12 (S): CA 58.031 58.031 57.969 0.062 RESID 12 (S): CB 64.032 64.032 62.315 1.717 RESID 12 (S): H 8.325 8.325 8.459 -0.134 RESID 13 (A): N 126.862 126.862 129.897 -3.035 RESID 13 (A): HA 4.388 4.388 4.614 -0.226 RESID 13 (A): CA 50.458 50.458 51.296 -0.838 RESID 13 (A): CB 18.257 18.257 19.270 -1.013 RESID 13 (A): H 8.166 8.166 8.271 -0.105 RESID 14 (P): C 176.368 176.368 177.092 -0.724 RESID 14 (P): CA 62.937 62.937 62.647 0.290 RESID 14 (P): CB 32.022 32.022 32.551 -0.529 RESID 15 (L): N 120.969 120.969 117.982 2.987 RESID 15 (L): HA 4.258 4.258 4.832 -0.574 RESID 15 (L): C 176.124 176.124 177.559 -1.435 RESID 15 (L): CA 54.527 54.527 54.914 -0.387 RESID 15 (L): CB 43.418 43.418 42.533 0.885 RESID 15 (L): H 7.875 7.875 8.196 -0.321 RESID 16 (D): N 121.780 121.780 120.764 1.016 RESID 16 (D): HA 4.593 4.593 4.197 0.396 RESID 16 (D): C 176.208 176.208 178.023 -1.815 RESID 16 (D): CA 52.468 52.468 57.248 -4.780 RESID 16 (D): CB 41.629 41.629 39.520 2.109 RESID 16 (D): H 7.850 7.850 8.733 -0.883 RESID 17 (S): N 114.435 114.435 115.697 -1.262 RESID 17 (S): HA 4.120 4.120 3.993 0.127 RESID 17 (S): C 177.207 177.207 176.823 0.384 RESID 17 (S): CA 62.322 62.322 61.166 1.156 RESID 17 (S): H 8.658 8.658 8.169 0.489 RESID 18 (Q): N 122.403 122.403 122.442 -0.039 RESID 18 (Q): HA 4.197 4.197 4.068 0.129 RESID 18 (Q): C 178.715 178.715 177.916 0.799 RESID 18 (Q): CA 58.113 58.113 58.273 -0.160 RESID 18 (Q): CB 28.040 28.040 28.188 -0.148 RESID 18 (Q): H 8.140 8.140 8.294 -0.154 RESID 19 (A): N 124.743 124.743 121.317 3.426 RESID 19 (A): HA 4.176 4.176 3.998 0.178 RESID 19 (A): C 180.616 180.616 179.364 1.252 RESID 19 (A): CA 54.605 54.605 54.810 -0.205 RESID 19 (A): CB 19.028 19.028 18.098 0.930 RESID 19 (A): H 8.455 8.455 8.117 0.338 RESID 20 (A): N 119.089 119.089 121.247 -2.158 RESID 20 (A): HA 4.179 4.179 4.073 0.106 RESID 20 (A): C 179.239 179.239 179.426 -0.187 RESID 20 (A): CA 55.271 55.271 54.782 0.489 RESID 20 (A): CB 18.192 18.192 18.355 -0.163 RESID 20 (A): H 8.993 8.993 7.966 1.027 RESID 21 (A): N 119.226 119.226 121.199 -1.973 RESID 21 (A): HA 4.060 4.060 3.966 0.094 RESID 21 (A): C 180.230 180.230 179.718 0.512 RESID 21 (A): CA 55.143 55.143 54.994 0.149 RESID 21 (A): CB 18.028 18.028 18.136 -0.108 RESID 21 (A): H 7.724 7.724 7.942 -0.218 RESID 22 (Q): N 119.310 119.310 118.504 0.806 RESID 22 (Q): HA 4.129 4.129 3.988 0.141 RESID 22 (Q): C 179.319 179.319 178.310 1.009 RESID 22 (Q): CA 58.762 58.762 59.107 -0.345 RESID 22 (Q): CB 28.029 28.029 28.958 -0.929 RESID 22 (Q): H 7.638 7.638 8.454 -0.816 RESID 23 (V): N 121.565 121.565 119.736 1.829 RESID 23 (V): HA 3.966 3.966 3.716 0.250 RESID 23 (V): C 178.026 178.026 178.089 -0.063 RESID 23 (V): CA 66.142 66.142 65.800 0.342 RESID 23 (V): CB 30.966 30.966 31.077 -0.111 RESID 23 (V): H 8.442 8.442 7.840 0.602 RESID 24 (A): N 121.400 121.400 122.068 -0.668 RESID 24 (A): HA 4.096 4.096 3.916 0.180 RESID 24 (A): C 178.758 178.758 179.704 -0.946 RESID 24 (A): CA 55.915 55.915 55.424 0.491 RESID 24 (A): CB 16.650 16.650 17.928 -1.278 RESID 24 (A): H 8.495 8.495 8.381 0.114 RESID 25 (S): N 112.138 112.138 113.549 -1.411 RESID 25 (S): HA 4.093 4.093 4.091 0.002 RESID 25 (S): C 177.271 177.271 176.641 0.630 RESID 25 (S): CA 62.166 62.166 61.190 0.976 RESID 25 (S): CB 63.032 63.032 63.013 0.019 RESID 25 (S): H 7.936 7.936 8.001 -0.065 RESID 26 (T): N 119.701 119.701 119.284 0.417 RESID 26 (T): HA 4.380 4.380 4.017 0.363 RESID 26 (T): C 175.456 175.456 176.594 -1.138 RESID 26 (T): CA 67.129 67.129 66.474 0.655 RESID 26 (T): CB 68.800 68.800 68.540 0.261 RESID 26 (T): H 7.775 7.775 7.633 0.142 RESID 27 (L): N 119.270 119.270 120.811 -1.541 RESID 27 (L): HA 3.563 3.563 4.020 -0.457 RESID 27 (L): C 178.390 178.390 179.133 -0.743 RESID 27 (L): CA 57.669 57.669 57.408 0.261 RESID 27 (L): CB 42.030 42.030 41.295 0.735 RESID 27 (L): H 8.006 8.006 8.542 -0.536 RESID 28 (Q): N 115.843 115.843 119.604 -3.761 RESID 28 (Q): HA 3.804 3.804 4.097 -0.293 RESID 28 (Q): C 178.657 178.657 177.816 0.841 RESID 28 (Q): CA 58.712 58.712 58.556 0.157 RESID 28 (Q): CB 28.029 28.029 28.872 -0.843 RESID 28 (Q): H 8.485 8.485 7.930 0.555 RESID 29 (A): N 118.779 118.779 122.483 -3.704 RESID 29 (A): HA 4.008 4.008 4.078 -0.070 RESID 29 (A): C 178.259 178.259 179.817 -1.558 RESID 29 (A): CA 53.962 53.962 54.713 -0.751 RESID 29 (A): CB 18.738 18.738 18.753 -0.015 RESID 29 (A): H 7.432 7.432 7.759 -0.327 RESID 30 (L): N 113.442 113.442 118.056 -4.614 RESID 30 (L): HA 3.996 3.996 3.878 0.118 RESID 30 (L): C 175.924 175.924 177.246 -1.322 RESID 30 (L): CA 55.564 55.564 56.905 -1.341 RESID 30 (L): CB 42.266 42.266 41.508 0.758 RESID 30 (L): H 7.311 7.311 8.021 -0.710 RESID 31 (A): N 119.563 119.563 118.432 1.131 RESID 31 (A): HA 4.172 4.172 4.163 0.009 RESID 31 (A): C 176.316 176.316 176.638 -0.322 RESID 31 (A): CA 51.656 51.656 53.105 -1.448 RESID 31 (A): CB 18.077 18.077 18.808 -0.731 RESID 31 (A): H 7.223 7.223 7.154 0.069 RESID 32 (T): N 114.613 114.613 111.510 3.103 RESID 32 (T): HA 4.950 4.950 4.163 0.787 RESID 32 (T): CA 58.129 58.129 63.180 -5.051 RESID 32 (T): CB 69.098 69.098 67.609 1.489 RESID 32 (T): H 8.399 8.399 8.121 0.278 RESID 33 (P): HA 4.438 4.438 4.172 0.266 RESID 33 (P): C 178.207 178.207 179.009 -0.802 RESID 33 (P): CA 66.905 66.905 66.008 0.897 RESID 33 (P): CB 31.264 31.264 31.670 -0.406 RESID 34 (S): N 110.767 110.767 113.772 -3.005 RESID 34 (S): HA 4.026 4.026 4.110 -0.084 RESID 34 (S): C 176.742 176.742 176.618 0.124 RESID 34 (S): CA 61.782 61.782 62.224 -0.442 RESID 34 (S): CB 62.432 62.432 62.751 -0.319 RESID 34 (S): H 8.407 8.407 8.330 0.077 RESID 35 (R): N 120.135 120.135 122.490 -2.355 RESID 35 (R): HA 4.054 4.054 4.153 -0.099 RESID 35 (R): C 178.283 178.283 178.429 -0.146 RESID 35 (R): CA 60.532 60.532 58.991 1.541 RESID 35 (R): CB 28.953 28.953 29.876 -0.923 RESID 35 (R): H 7.341 7.341 7.902 -0.561 RESID 36 (L): N 118.454 118.454 121.293 -2.839 RESID 36 (L): HA 4.054 4.054 3.958 0.096 RESID 36 (L): C 180.643 180.643 178.643 2.000 RESID 36 (L): CA 57.809 57.809 58.310 -0.501 RESID 36 (L): CB 41.778 41.778 42.022 -0.244 RESID 36 (L): H 8.226 8.226 8.619 -0.393 RESID 37 (M): N 121.073 121.073 118.939 2.134 RESID 37 (M): HA 3.928 3.928 4.000 -0.072 RESID 37 (M): C 177.671 177.671 178.477 -0.806 RESID 37 (M): CA 60.613 60.613 59.107 1.506 RESID 37 (M): CB 33.128 33.128 32.673 0.455 RESID 37 (M): H 8.447 8.447 8.103 0.344 RESID 38 (I): N 118.239 118.239 119.141 -0.902 RESID 38 (I): HA 3.440 3.440 3.720 -0.280 RESID 38 (I): C 177.092 177.092 178.254 -1.162 RESID 38 (I): CA 65.675 65.675 64.748 0.927 RESID 38 (I): CB 38.255 38.255 37.048 1.207 RESID 38 (I): H 7.763 7.763 7.918 -0.155 RESID 39 (L): N 116.073 116.073 120.510 -4.437 RESID 39 (L): HA 3.826 3.826 3.894 -0.068 RESID 39 (L): C 178.941 178.941 179.111 -0.170 RESID 39 (L): CA 58.031 58.031 58.507 -0.476 RESID 39 (L): CB 41.780 41.780 41.690 0.090 RESID 39 (L): H 8.538 8.538 8.448 0.090 RESID 40 (T): N 106.678 106.678 115.165 -8.487 RESID 40 (T): HA 3.932 3.932 3.861 0.071 RESID 40 (T): C 177.747 177.747 176.473 1.274 RESID 40 (T): CA 65.536 65.536 66.571 -1.035 RESID 40 (T): CB 68.360 68.360 68.637 -0.277 RESID 40 (T): H 8.086 8.086 8.404 -0.318 RESID 41 (Q): N 122.344 122.344 119.841 2.503 RESID 41 (Q): HA 4.006 4.006 4.087 -0.081 RESID 41 (Q): C 178.348 178.348 178.826 -0.478 RESID 41 (Q): CA 57.925 57.925 58.719 -0.795 RESID 41 (Q): CB 27.520 27.520 28.758 -1.238 RESID 41 (Q): H 7.593 7.593 7.591 0.002 RESID 42 (L): N 116.302 116.302 119.568 -3.266 RESID 42 (L): C 178.418 178.418 178.385 0.033 RESID 42 (L): CA 55.531 55.531 57.071 -1.540 RESID 42 (L): CB 41.349 41.349 41.702 -0.353 RESID 42 (L): H 7.570 7.570 7.845 -0.275 RESID 43 (R): N 119.954 119.954 116.876 3.078 RESID 43 (R): HA 3.915 3.915 3.936 -0.021 RESID 43 (R): C 177.205 177.205 177.705 -0.500 RESID 43 (R): CA 58.704 58.704 58.528 0.176 RESID 43 (R): CB 29.443 29.443 29.798 -0.355 RESID 43 (R): H 7.612 7.612 8.035 -0.423 RESID 44 (N): N 114.682 114.682 115.745 -1.063 RESID 44 (N): HA 4.760 4.760 4.751 0.009 RESID 44 (N): C 174.507 174.507 176.109 -1.602 RESID 44 (N): CA 53.953 53.953 55.081 -1.128 RESID 44 (N): CB 39.030 39.030 39.330 -0.300 RESID 44 (N): H 7.567 7.567 7.732 -0.165 RESID 45 (G): N 109.113 109.113 106.163 2.950 RESID 45 (G): CA 44.268 44.268 45.127 -0.859 RESID 45 (G): H 7.361 7.361 8.363 -1.002 RESID 46 (P): C 178.412 178.412 175.697 2.715 RESID 46 (P): CA 62.580 62.580 63.458 -0.878 RESID 46 (P): CB 33.129 33.129 30.244 2.885 RESID 47 (L): N 120.363 120.363 120.710 -0.347 RESID 47 (L): HA 5.031 5.031 4.693 0.338 RESID 47 (L): CA 52.550 52.550 52.045 0.505 RESID 47 (L): CB 48.210 48.210 41.829 6.381 RESID 47 (L): H 8.252 8.252 7.857 0.395 RESID 48 (P): C 177.313 177.313 177.748 -0.435 RESID 48 (P): CA 61.835 61.835 62.664 -0.830 RESID 48 (P): CB 32.383 32.383 32.767 -0.384 RESID 49 (V): N 119.384 119.384 121.248 -1.864 RESID 49 (V): HA 3.607 3.607 3.694 -0.087 RESID 49 (V): C 176.710 176.710 178.298 -1.588 RESID 49 (V): CA 66.188 66.188 67.193 -1.005 RESID 49 (V): CB 31.581 31.581 31.278 0.303 RESID 49 (V): H 9.074 9.074 8.567 0.507 RESID 50 (T): N 111.293 111.293 115.150 -3.857 RESID 50 (T): HA 4.181 4.181 4.059 0.122 RESID 50 (T): C 176.717 176.717 176.163 0.554 RESID 50 (T): CA 65.063 65.063 66.630 -1.567 RESID 50 (T): CB 68.032 68.032 68.524 -0.492 RESID 50 (T): H 7.848 7.848 8.185 -0.337 RESID 51 (D): N 120.138 120.138 122.352 -2.214 RESID 51 (D): HA 4.205 4.205 4.434 -0.229 RESID 51 (D): C 174.723 174.723 178.362 -3.639 RESID 51 (D): CA 56.781 56.781 58.198 -1.417 RESID 51 (D): CB 41.111 41.111 40.573 0.538 RESID 51 (D): H 7.108 7.108 8.172 -1.064 RESID 52 (L): N 121.089 121.089 121.328 -0.239 RESID 52 (L): HA 3.985 3.985 4.056 -0.071 RESID 52 (L): C 177.089 177.089 178.429 -1.340 RESID 52 (L): CA 58.161 58.161 57.627 0.534 RESID 52 (L): CB 41.780 41.780 41.086 0.694 RESID 52 (L): H 7.943 7.943 8.445 -0.502 RESID 53 (A): N 119.237 119.237 121.626 -2.389 RESID 53 (A): HA 3.872 3.872 3.875 -0.003 RESID 53 (A): C 179.466 179.466 179.776 -0.310 RESID 53 (A): CA 55.663 55.663 55.353 0.310 RESID 53 (A): CB 17.619 17.619 18.171 -0.552 RESID 53 (A): H 8.480 8.480 8.212 0.268 RESID 54 (E): N 115.655 115.655 118.490 -2.835 RESID 54 (E): HA 4.054 4.054 3.912 0.142 RESID 54 (E): C 179.073 179.073 178.082 0.991 RESID 54 (E): CA 58.827 58.827 58.783 0.044 RESID 54 (E): CB 29.400 29.400 29.498 -0.098 RESID 54 (E): H 7.705 7.705 7.849 -0.144 RESID 55 (A): N 120.276 120.276 120.998 -0.722 RESID 55 (A): HA 4.137 4.137 4.109 0.028 RESID 55 (A): C 179.771 179.771 179.091 0.680 RESID 55 (A): CA 54.661 54.661 54.430 0.231 RESID 55 (A): CB 18.235 18.235 19.022 -0.787 RESID 55 (A): H 7.928 7.928 7.620 0.308 RESID 56 (I): N 107.195 107.195 117.619 -10.424 RESID 56 (I): C 176.053 176.053 177.223 -1.170 RESID 56 (I): CA 60.551 60.551 63.132 -2.580 RESID 56 (I): CB 38.497 38.497 38.910 -0.413 RESID 56 (I): H 7.507 7.507 7.852 -0.345 RESID 57 (G): N 111.108 111.108 107.479 3.629 RESID 57 (G): C 174.421 174.421 173.857 0.564 RESID 57 (G): CA 46.960 46.960 44.688 2.272 RESID 57 (G): H 7.757 7.757 8.217 -0.460 RESID 58 (M): N 118.089 118.089 120.045 -1.956 RESID 58 (M): HA 3.933 3.933 4.157 -0.224 RESID 58 (M): C 174.157 174.157 174.780 -0.623 RESID 58 (M): CA 54.091 54.091 56.236 -2.144 RESID 58 (M): CB 38.062 38.062 32.182 5.880 RESID 58 (M): H 7.659 7.659 7.845 -0.186 RESID 59 (E): N 121.656 121.656 123.884 -2.228 RESID 59 (E): HA 4.340 4.340 4.481 -0.141 RESID 59 (E): C 178.355 178.355 175.945 2.410 RESID 59 (E): CA 56.643 56.643 56.846 -0.203 RESID 59 (E): CB 30.029 30.029 29.827 0.202 RESID 59 (E): H 8.523 8.523 8.472 0.051 RESID 60 (Q): N 123.686 123.686 119.226 4.460 RESID 60 (Q): HA 4.214 4.214 4.012 0.202 RESID 60 (Q): C 177.961 177.961 177.261 0.700 RESID 60 (Q): CA 60.616 60.616 58.829 1.787 RESID 60 (Q): CB 29.015 29.015 28.742 0.273 RESID 60 (Q): H 9.009 9.009 8.601 0.408 RESID 61 (S): N 115.101 115.101 115.140 -0.039 RESID 61 (S): C 176.801 176.801 175.995 0.806 RESID 61 (S): CA 61.213 61.213 61.003 0.210 RESID 61 (S): H 8.964 8.964 8.577 0.387 RESID 62 (A): N 126.069 126.069 124.889 1.180 RESID 62 (A): HA 4.351 4.351 4.217 0.134 RESID 62 (A): C 180.635 180.635 179.654 0.981 RESID 62 (A): CA 54.258 54.258 54.767 -0.509 RESID 62 (A): CB 18.623 18.623 18.376 0.247 RESID 62 (A): H 7.103 7.103 7.797 -0.694 RESID 63 (V): N 119.252 119.252 119.584 -0.332 RESID 63 (V): C 177.842 177.842 178.192 -0.350 RESID 63 (V): CA 66.798 66.798 65.647 1.151 RESID 63 (V): CB 31.264 31.264 31.425 -0.161 RESID 63 (V): H 7.971 7.971 7.476 0.495 RESID 64 (S): N 115.494 115.494 115.773 -0.279 RESID 64 (S): HA 4.034 4.034 3.982 0.052 RESID 64 (S): C 176.835 176.835 176.879 -0.044 RESID 64 (S): CA 62.400 62.400 62.234 0.166 RESID 64 (S): CB 62.752 62.752 62.791 -0.039 RESID 64 (S): H 8.743 8.743 8.040 0.703 RESID 65 (H): N 120.010 120.010 120.071 -0.061 RESID 65 (H): HA 4.360 4.360 4.371 -0.011 RESID 65 (H): C 177.731 177.731 177.841 -0.110 RESID 65 (H): CA 59.998 59.998 59.264 0.734 RESID 65 (H): CB 29.934 29.934 29.560 0.374 RESID 65 (H): H 7.804 7.804 7.884 -0.080 RESID 66 (Q): N 115.590 115.590 119.711 -4.121 RESID 66 (Q): HA 4.035 4.035 4.056 -0.021 RESID 66 (Q): C 179.055 179.055 178.735 0.320 RESID 66 (Q): CA 57.530 57.530 59.084 -1.554 RESID 66 (Q): H 7.751 7.751 8.349 -0.598 RESID 67 (L): N 118.746 118.746 119.627 -0.881 RESID 67 (L): HA 3.947 3.947 4.035 -0.088 RESID 67 (L): C 178.334 178.334 179.209 -0.875 RESID 67 (L): CA 57.846 57.846 57.563 0.283 RESID 67 (L): CB 41.103 41.103 40.879 0.224 RESID 67 (L): H 8.648 8.648 8.649 -0.001 RESID 68 (R): N 119.610 119.610 120.144 -0.534 RESID 68 (R): HA 3.943 3.943 4.052 -0.109 RESID 68 (R): C 178.807 178.807 178.856 -0.049 RESID 68 (R): CA 59.377 59.377 58.801 0.576 RESID 68 (R): CB 29.475 29.475 29.892 -0.416 RESID 68 (R): H 7.607 7.607 7.941 -0.334 RESID 69 (V): N 119.719 119.719 117.735 1.984 RESID 69 (V): HA 3.633 3.633 3.790 -0.157 RESID 69 (V): C 178.690 178.690 177.578 1.112 RESID 69 (V): CA 66.454 66.454 66.249 0.205 RESID 69 (V): CB 31.779 31.779 31.694 0.085 RESID 69 (V): H 7.259 7.259 7.927 -0.668 RESID 70 (L): N 117.532 117.532 120.651 -3.119 RESID 70 (L): HA 3.948 3.948 3.897 0.051 RESID 70 (L): C 179.144 179.144 179.306 -0.162 RESID 70 (L): CA 57.750 57.750 58.123 -0.373 RESID 70 (L): CB 41.860 41.860 41.341 0.519 RESID 70 (L): H 8.375 8.375 8.386 -0.011 RESID 71 (R): N 122.498 122.498 118.726 3.772 RESID 71 (R): HA 3.931 3.931 4.066 -0.135 RESID 71 (R): C 180.499 180.499 178.677 1.822 RESID 71 (R): CA 58.777 58.777 59.331 -0.554 RESID 71 (R): CB 30.155 30.155 30.180 -0.025 RESID 71 (R): H 8.822 8.822 8.511 0.311 RESID 72 (N): N 121.816 121.816 118.133 3.683 RESID 72 (N): C 177.170 177.170 177.999 -0.829 RESID 72 (N): CA 55.777 55.777 55.566 0.210 RESID 72 (N): CB 37.734 37.734 38.143 -0.409 RESID 72 (N): H 8.144 8.144 7.850 0.294 RESID 73 (L): N 117.044 117.044 118.433 -1.389 RESID 73 (L): HA 4.345 4.345 4.211 0.134 RESID 73 (L): C 176.984 176.984 177.937 -0.953 RESID 73 (L): CA 55.125 55.125 56.072 -0.947 RESID 73 (L): CB 43.269 43.269 42.217 1.052 RESID 73 (L): H 7.804 7.804 8.304 -0.500 RESID 74 (G): N 106.621 106.621 106.632 -0.011 RESID 74 (G): C 173.266 173.266 173.249 0.017 RESID 74 (G): CA 46.022 46.022 45.076 0.946 RESID 74 (G): H 7.851 7.851 8.154 -0.303 RESID 75 (L): N 114.582 114.582 123.594 -9.012 RESID 75 (L): C 177.562 177.562 175.109 2.453 RESID 75 (L): CA 56.031 56.031 55.760 0.272 RESID 75 (L): CB 44.444 44.444 44.329 0.115 RESID 75 (L): H 7.808 7.808 8.308 -0.500 RESID 76 (V): N 110.980 110.980 114.299 -3.319 RESID 76 (V): HA 4.527 4.527 4.611 -0.084 RESID 76 (V): C 173.922 173.922 173.839 0.083 RESID 76 (V): CA 57.943 57.943 60.721 -2.777 RESID 76 (V): CB 36.029 36.029 35.549 0.480 RESID 76 (V): H 7.079 7.079 7.481 -0.402 RESID 77 (V): N 118.619 118.619 119.944 -1.325 RESID 77 (V): HA 5.302 5.302 4.538 0.764 RESID 77 (V): C 174.041 174.041 174.300 -0.259 RESID 77 (V): CA 59.999 59.999 60.866 -0.867 RESID 77 (V): H 9.024 9.024 9.176 -0.152 RESID 78 (G): N 109.451 109.451 109.984 -0.533 RESID 78 (G): C 172.225 172.225 172.438 -0.213 RESID 78 (G): CA 44.462 44.462 44.827 -0.365 RESID 78 (G): H 8.265 8.265 8.270 -0.005 RESID 79 (D): N 122.826 122.826 120.716 2.110 RESID 79 (D): HA 4.746 4.746 4.696 0.050 RESID 79 (D): C 174.817 174.817 174.840 -0.023 RESID 79 (D): CA 53.111 53.111 52.786 0.325 RESID 79 (D): CB 43.655 43.655 42.355 1.300 RESID 79 (D): H 8.479 8.479 8.279 0.200 RESID 80 (R): N 122.613 122.613 125.390 -2.777 RESID 80 (R): HA 4.412 4.412 4.219 0.193 RESID 80 (R): C 175.546 175.546 175.224 0.322 RESID 80 (R): CA 56.318 56.318 56.059 0.259 RESID 80 (R): CB 30.376 30.376 31.208 -0.832 RESID 80 (R): H 8.580 8.580 8.596 -0.016 RESID 81 (A): N 129.263 129.263 130.782 -1.519 RESID 81 (A): HA 4.452 4.452 4.652 -0.200 RESID 81 (A): C 177.126 177.126 176.772 0.354 RESID 81 (A): CA 51.620 51.620 51.149 0.471 RESID 81 (A): CB 19.260 19.260 19.960 -0.700 RESID 81 (A): H 8.396 8.396 8.523 -0.127 RESID 82 (G): N 112.739 112.739 114.224 -1.485 RESID 82 (G): C 174.856 174.856 175.164 -0.308 RESID 82 (G): CA 46.392 46.392 46.818 -0.426 RESID 82 (G): H 8.641 8.641 8.718 -0.077 RESID 83 (R): N 124.780 124.780 124.100 0.680 RESID 83 (R): HA 4.323 4.323 4.508 -0.185 RESID 83 (R): C 176.339 176.339 176.354 -0.015 RESID 83 (R): CA 56.690 56.690 55.444 1.246 RESID 83 (R): CB 30.221 30.221 30.568 -0.347 RESID 83 (R): H 8.728 8.728 8.502 0.226 RESID 84 (S): N 114.678 114.678 115.063 -0.385 RESID 84 (S): C 172.869 172.869 173.023 -0.154 RESID 84 (S): CA 56.834 56.834 57.159 -0.325 RESID 84 (S): CB 65.191 65.191 65.582 -0.391 RESID 84 (S): H 7.821 7.821 8.014 -0.193 RESID 85 (I): N 122.996 122.996 119.420 3.576 RESID 85 (I): C 175.521 175.521 173.635 1.886 RESID 85 (I): CA 60.235 60.235 61.315 -1.080 RESID 85 (I): CB 38.136 38.136 41.490 -3.354 RESID 85 (I): H 8.232 8.232 8.087 0.145 RESID 86 (V): N 121.845 121.845 124.112 -2.267 RESID 86 (V): HA 4.310 4.310 4.268 0.042 RESID 86 (V): C 174.818 174.818 173.788 1.030 RESID 86 (V): CA 59.738 59.738 61.277 -1.539 RESID 86 (V): CB 34.221 34.221 34.598 -0.377 RESID 86 (V): H 8.495 8.495 8.354 0.141 RESID 87 (Y): N 125.020 125.020 128.277 -3.257 RESID 87 (Y): HA 4.319 4.319 5.054 -0.735 RESID 87 (Y): C 173.808 173.808 175.338 -1.530 RESID 87 (Y): CA 57.465 57.465 57.238 0.227 RESID 87 (Y): CB 41.480 41.480 40.344 1.136 RESID 87 (Y): H 8.488 8.488 8.633 -0.145 RESID 88 (S): N 110.681 110.681 116.624 -5.943 RESID 88 (S): HA 5.414 5.414 4.934 0.480 RESID 88 (S): C 174.693 174.693 173.083 1.610 RESID 88 (S): CA 56.113 56.113 56.933 -0.820 RESID 88 (S): CB 66.309 66.309 67.368 -1.059 RESID 88 (S): H 8.718 8.718 9.313 -0.595 RESID 89 (L): N 119.612 119.612 121.848 -2.236 RESID 89 (L): HA 4.927 4.927 4.164 0.763 RESID 89 (L): C 179.031 179.031 177.553 1.478 RESID 89 (L): CA 55.325 55.325 55.924 -0.599 RESID 89 (L): CB 41.720 41.720 42.221 -0.501 RESID 89 (L): H 9.034 9.034 8.649 0.385 RESID 90 (Y): N 120.540 120.540 123.162 -2.622 RESID 90 (Y): HA 4.622 4.622 4.174 0.448 RESID 90 (Y): CA 61.712 61.712 60.938 0.774 RESID 90 (Y): H 8.075 8.075 8.190 -0.115 RESID 93 (H): C 177.850 177.850 177.450 0.400 RESID 94 (V): N 120.211 120.211 116.292 3.919 RESID 94 (V): HA 3.501 3.501 3.768 -0.267 RESID 94 (V): C 176.785 176.785 177.820 -1.035 RESID 94 (V): CA 66.666 66.666 65.939 0.727 RESID 94 (V): CB 31.637 31.637 30.566 1.071 RESID 94 (V): H 8.164 8.164 8.296 -0.132 RESID 95 (A): N 119.221 119.221 121.562 -2.341 RESID 95 (A): HA 3.790 3.790 4.013 -0.223 RESID 95 (A): C 177.979 177.979 179.871 -1.892 RESID 95 (A): CA 55.479 55.479 55.099 0.380 RESID 95 (A): CB 18.110 18.110 18.223 -0.113 RESID 95 (A): H 6.942 6.942 7.543 -0.601 RESID 96 (Q): N 115.416 115.416 118.445 -3.029 RESID 96 (Q): HA 4.035 4.035 4.053 -0.018 RESID 96 (Q): C 177.993 177.993 178.648 -0.655 RESID 96 (Q): CA 58.842 58.842 58.425 0.417 RESID 96 (Q): CB 28.029 28.029 28.221 -0.192 RESID 96 (Q): H 7.795 7.795 8.000 -0.205 RESID 97 (L): N 120.758 120.758 120.425 0.333 RESID 97 (L): HA 3.849 3.849 4.071 -0.222 RESID 97 (L): C 177.974 177.974 179.454 -1.480 RESID 97 (L): CA 59.282 59.282 58.373 0.909 RESID 97 (L): CB 41.046 41.046 41.343 -0.296 RESID 97 (L): H 8.197 8.197 7.962 0.235 RESID 98 (L): N 117.567 117.567 120.236 -2.669 RESID 98 (L): HA 3.830 3.830 3.970 -0.140 RESID 98 (L): C 178.219 178.219 178.461 -0.242 RESID 98 (L): CA 57.730 57.730 58.310 -0.580 RESID 98 (L): CB 41.862 41.862 41.479 0.383 RESID 98 (L): H 7.660 7.660 8.190 -0.530 RESID 99 (D): N 118.607 118.607 119.964 -1.357 RESID 99 (D): HA 4.109 4.109 4.354 -0.245 RESID 99 (D): C 179.382 179.382 178.898 0.484 RESID 99 (D): CA 58.035 58.035 57.717 0.318 RESID 99 (D): CB 39.839 39.839 39.971 -0.133 RESID 99 (D): H 8.295 8.295 8.418 -0.123 RESID 100 (E): N 117.542 117.542 120.069 -2.527 RESID 100 (E): HA 3.849 3.849 4.061 -0.212 RESID 100 (E): C 179.389 179.389 178.930 0.459 RESID 100 (E): CA 58.023 58.023 59.279 -1.256 RESID 100 (E): CB 29.029 29.029 29.185 -0.156 RESID 100 (E): H 8.334 8.334 8.022 0.312 RESID 101 (A): N 122.890 122.890 123.031 -0.141 RESID 101 (A): HA 3.998 3.998 4.054 -0.056 RESID 101 (A): C 180.184 180.184 179.702 0.482 RESID 101 (A): CA 55.520 55.520 55.470 0.050 RESID 101 (A): CB 17.619 17.619 18.379 -0.760 RESID 101 (A): H 8.550 8.550 8.141 0.409 RESID 102 (I): N 119.952 119.952 119.170 0.782 RESID 102 (I): HA 3.589 3.589 3.753 -0.164 RESID 102 (I): C 178.114 178.114 178.357 -0.243 RESID 102 (I): CA 65.376 65.376 65.321 0.055 RESID 102 (I): CB 38.029 38.029 37.169 0.860 RESID 102 (I): H 8.493 8.493 8.547 -0.054 RESID 103 (Y): N 120.625 120.625 119.709 0.916 RESID 103 (Y): HA 4.171 4.171 4.288 -0.117 RESID 103 (Y): C 179.772 179.772 178.942 0.830 RESID 103 (Y): CA 60.724 60.724 61.088 -0.364 RESID 103 (Y): CB 37.500 37.500 37.474 0.026 RESID 103 (Y): H 8.520 8.520 8.523 -0.003 RESID 104 (H): N 117.456 117.456 119.121 -1.665 RESID 104 (H): HA 4.425 4.425 4.211 0.214 RESID 104 (H): C 176.377 176.377 177.751 -1.374 RESID 104 (H): CA 60.043 60.043 59.511 0.532 RESID 104 (H): CB 29.029 29.029 29.958 -0.929 RESID 104 (H): H 8.622 8.622 8.766 -0.144 RESID 105 (S): N 113.596 113.596 114.311 -0.715 RESID 105 (S): C 176.712 176.712 176.364 0.348 RESID 105 (S): CA 61.852 61.852 61.125 0.727 RESID 105 (S): CB 63.550 63.550 63.408 0.141 RESID 105 (S): H 7.900 7.900 8.231 -0.331 RESID 106 (E): N 119.022 119.022 121.381 -2.359 RESID 106 (E): HA 4.013 4.013 3.947 0.066 RESID 106 (E): C 177.902 177.902 177.859 0.043 RESID 106 (E): CA 58.031 58.031 58.801 -0.770 RESID 106 (E): CB 29.279 29.279 29.657 -0.379 RESID 106 (E): H 8.181 8.181 8.225 -0.044 RESID 107 (H): N 116.482 116.482 117.875 -1.393 RESID 107 (H): HA 4.407 4.407 4.141 0.266 RESID 107 (H): C 175.575 175.575 175.936 -0.361 RESID 107 (H): CA 57.343 57.343 58.634 -1.291 RESID 107 (H): CB 28.580 28.580 30.296 -1.716 RESID 107 (H): H 7.770 7.770 7.877 -0.107 RESID 108 (L): N 120.346 120.346 120.123 0.223 RESID 108 (L): HA 4.054 4.054 4.227 -0.173 RESID 108 (L): C 177.404 177.404 175.689 1.715 RESID 108 (L): CA 55.991 55.991 53.581 2.410 RESID 108 (L): CB 42.030 42.030 41.191 0.839 RESID 108 (L): H 7.682 7.682 7.509 0.173 RESID 109 (H): N 117.222 117.222 124.084 -6.862 RESID 109 (H): HA 4.054 4.054 4.360 -0.306 RESID 109 (H): C 174.606 174.606 176.903 -2.297 RESID 109 (H): CA 56.029 56.029 57.239 -1.210 RESID 109 (H): CB 28.517 28.517 29.936 -1.419 RESID 109 (H): H 8.030 8.030 7.716 0.314 RESID 110 (L): N 121.114 121.114 119.961 1.153 RESID 110 (L): HA 4.298 4.298 4.121 0.177 RESID 110 (L): C 178.028 178.028 177.647 0.381 RESID 110 (L): CA 55.574 55.574 56.020 -0.446 RESID 110 (L): CB 42.076 42.076 41.891 0.185 RESID 110 (L): H 7.973 7.973 8.336 -0.363 RESID 111 (G): N 108.631 108.631 105.309 3.322 RESID 111 (G): C 174.606 174.606 175.089 -0.483 RESID 111 (G): CA 45.580 45.580 45.118 0.462 RESID 111 (G): H 8.255 8.255 8.203 0.052 RESID 112 (L): N 121.022 121.022 120.966 0.056 RESID 112 (L): HA 4.359 4.359 4.789 -0.430 RESID 112 (L): C 177.701 177.701 175.560 2.141 RESID 112 (L): CA 55.476 55.476 54.588 0.888 RESID 112 (L): CB 41.899 41.899 41.289 0.610 RESID 112 (L): H 7.981 7.981 7.765 0.216 RESID 113 (S): N 115.471 115.471 121.068 -5.597 RESID 113 (S): HA 4.432 4.432 4.474 -0.042 RESID 113 (S): C 174.381 174.381 172.838 1.543 RESID 113 (S): CA 58.527 58.527 58.635 -0.108 RESID 113 (S): CB 63.593 63.593 64.684 -1.091 RESID 113 (S): H 8.215 8.215 8.325 -0.110 RESID 114 (D): N 121.696 121.696 121.058 0.638 RESID 114 (D): HA 4.427 4.427 4.252 0.175 RESID 114 (D): C 175.958 175.958 175.088 0.870 RESID 114 (D): CA 54.213 54.213 55.017 -0.804 RESID 114 (D): CB 41.030 41.030 40.492 0.538 RESID 114 (D): H 8.203 8.203 8.670 -0.467 RESID 115 (R): N 120.088 120.088 119.089 0.999 RESID 115 (R): HA 4.272 4.272 4.069 0.203 RESID 115 (R): C 175.792 175.792 175.095 0.697 RESID 115 (R): CA 55.735 55.735 56.944 -1.209 RESID 115 (R): CB 30.586 30.586 30.736 -0.150 RESID 115 (R): H 8.016 8.016 7.812 0.204 RESID 116 (H): N 120.597 120.597 123.353 -2.756 RESID 116 (H): CA 53.697 53.697 54.052 -0.355 RESID 116 (H): CB 29.299 29.299 31.052 -1.753 RESID 116 (H): H 8.385 8.385 7.899 0.486 RESID 117 (P): HA 4.482 4.482 4.228 0.254 RESID 117 (P): C 177.090 177.090 177.539 -0.449 RESID 117 (P): CA 63.177 63.177 65.192 -2.014 RESID 117 (P): CB 31.820 31.820 32.023 -0.203 RESID 118 (S): N 116.220 116.220 113.630 2.590 RESID 118 (S): HA 4.465 4.465 4.330 0.135 RESID 118 (S): C 174.287 174.287 175.080 -0.793 RESID 118 (S): CA 58.110 58.110 59.194 -1.084 RESID 118 (S): CB 63.750 63.750 63.014 0.736 RESID 118 (S): H 8.487 8.487 8.214 0.273 RESID 119 (A): N 126.082 126.082 123.169 2.913 RESID 119 (A): HA 4.439 4.439 4.066 0.373 RESID 119 (A): C 176.879 176.879 177.417 -0.538 RESID 119 (A): CA 52.449 52.449 52.508 -0.059 RESID 119 (A): CB 19.483 19.483 17.559 1.923 RESID 119 (A): H 8.295 8.295 7.710 0.585 N HA C CA CB H RESID 4 (G): 3.126 ----- 1.435 0.099 ----- 0.412 RESID 5 (V): 1.731 -0.323 0.609 0.992 -0.435 0.116 RESID 6 (E): -1.701 0.009 0.125 0.100 0.062 -0.401 RESID 7 (G): 3.169 ----- 0.095 1.006 ----- 0.387 RESID 8 (R): -1.296 0.253 -0.230 -1.063 0.047 -0.511 RESID 9 (N): 2.052 -0.180 0.324 -0.178 1.177 0.004 RESID 10 (R): 1.751 0.270 ----- -1.887 -0.224 0.182 RESID 11 (P): ----- -0.096 1.013 0.510 -0.813 ----- RESID 12 (S): -2.187 -0.216 0.561 0.062 1.717 -0.134 RESID 13 (A): -3.035 -0.226 ----- -0.838 -1.013 -0.105 RESID 14 (P): ----- ----- -0.724 0.290 -0.529 ----- RESID 15 (L): 2.987 -0.574 -1.435 -0.387 0.885 -0.321 RESID 16 (D): 1.016 0.396 -1.815 -4.780 2.109 -0.883 RESID 17 (S): -1.262 0.127 0.384 1.156 ----- 0.489 RESID 18 (Q): -0.039 0.129 0.799 -0.160 -0.148 -0.154 RESID 19 (A): 3.426 0.178 1.252 -0.205 0.930 0.338 RESID 20 (A): -2.158 0.106 -0.187 0.489 -0.163 1.027 RESID 21 (A): -1.973 0.094 0.512 0.149 -0.108 -0.218 RESID 22 (Q): 0.806 0.141 1.009 -0.345 -0.929 -0.816 RESID 23 (V): 1.829 0.250 -0.063 0.342 -0.111 0.602 RESID 24 (A): -0.668 0.180 -0.946 0.491 -1.278 0.114 RESID 25 (S): -1.411 0.002 0.630 0.976 0.019 -0.065 RESID 26 (T): 0.417 0.363 -1.138 0.655 0.261 0.142 RESID 27 (L): -1.541 -0.457 -0.743 0.261 0.735 -0.536 RESID 28 (Q): -3.761 -0.293 0.841 0.157 -0.843 0.555 RESID 29 (A): -3.704 -0.070 -1.558 -0.751 -0.015 -0.327 RESID 30 (L): -4.614 0.118 -1.322 -1.341 0.758 -0.710 RESID 31 (A): 1.131 0.009 -0.322 -1.448 -0.731 0.069 RESID 32 (T): 3.103 0.787 ----- -5.051 1.489 0.278 RESID 33 (P): ----- 0.266 -0.802 0.897 -0.406 ----- RESID 34 (S): -3.005 -0.084 0.124 -0.442 -0.319 0.077 RESID 35 (R): -2.355 -0.099 -0.146 1.541 -0.923 -0.561 RESID 36 (L): -2.839 0.096 2.000 -0.501 -0.244 -0.393 RESID 37 (M): 2.134 -0.072 -0.806 1.506 0.455 0.344 RESID 38 (I): -0.902 -0.280 -1.162 0.927 1.207 -0.155 RESID 39 (L): -4.437 -0.068 -0.170 -0.476 0.090 0.090 RESID 40 (T): -8.487 0.071 1.274 -1.035 -0.277 -0.318 RESID 41 (Q): 2.503 -0.081 -0.478 -0.795 -1.238 0.002 RESID 42 (L): -3.266 ----- 0.033 -1.540 -0.353 -0.275 RESID 43 (R): 3.078 -0.021 -0.500 0.176 -0.355 -0.423 RESID 44 (N): -1.063 0.009 -1.602 -1.128 -0.300 -0.165 RESID 45 (G): 2.950 ----- ----- -0.859 ----- -1.002 RESID 46 (P): ----- ----- 2.715 -0.878 2.885 ----- RESID 47 (L): -0.347 0.338 ----- 0.505 6.381 0.395 RESID 48 (P): ----- ----- -0.435 -0.830 -0.384 ----- RESID 49 (V): -1.864 -0.087 -1.588 -1.005 0.303 0.507 RESID 50 (T): -3.857 0.122 0.554 -1.567 -0.492 -0.337 RESID 51 (D): -2.214 -0.229 -3.639 -1.417 0.538 -1.064 RESID 52 (L): -0.239 -0.071 -1.340 0.534 0.694 -0.502 RESID 53 (A): -2.389 -0.003 -0.310 0.310 -0.552 0.268 RESID 54 (E): -2.835 0.142 0.991 0.044 -0.098 -0.144 RESID 55 (A): -0.722 0.028 0.680 0.231 -0.787 0.308 RESID 56 (I): -10.424 ----- -1.170 -2.580 -0.413 -0.345 RESID 57 (G): 3.629 ----- 0.564 2.272 ----- -0.460 RESID 58 (M): -1.956 -0.224 -0.623 -2.144 5.880 -0.186 RESID 59 (E): -2.228 -0.141 2.410 -0.203 0.202 0.051 RESID 60 (Q): 4.460 0.202 0.700 1.787 0.273 0.408 RESID 61 (S): -0.039 ----- 0.806 0.210 ----- 0.387 RESID 62 (A): 1.180 0.134 0.981 -0.509 0.247 -0.694 RESID 63 (V): -0.332 ----- -0.350 1.151 -0.161 0.495 RESID 64 (S): -0.279 0.052 -0.044 0.166 -0.039 0.703 RESID 65 (H): -0.061 -0.011 -0.110 0.734 0.374 -0.080 RESID 66 (Q): -4.121 -0.021 0.320 -1.554 ----- -0.598 RESID 67 (L): -0.881 -0.088 -0.875 0.283 0.224 -0.001 RESID 68 (R): -0.534 -0.109 -0.049 0.576 -0.416 -0.334 RESID 69 (V): 1.984 -0.157 1.112 0.205 0.085 -0.668 RESID 70 (L): -3.119 0.051 -0.162 -0.373 0.519 -0.011 RESID 71 (R): 3.772 -0.135 1.822 -0.554 -0.025 0.311 RESID 72 (N): 3.683 ----- -0.829 0.210 -0.409 0.294 RESID 73 (L): -1.389 0.134 -0.953 -0.947 1.052 -0.500 RESID 74 (G): -0.011 ----- 0.017 0.946 ----- -0.303 RESID 75 (L): -9.012 ----- 2.453 0.272 0.115 -0.500 RESID 76 (V): -3.319 -0.084 0.083 -2.777 0.480 -0.402 RESID 77 (V): -1.325 0.764 -0.259 -0.867 ----- -0.152 RESID 78 (G): -0.533 ----- -0.213 -0.365 ----- -0.005 RESID 79 (D): 2.110 0.050 -0.023 0.325 1.300 0.200 RESID 80 (R): -2.777 0.193 0.322 0.259 -0.832 -0.016 RESID 81 (A): -1.519 -0.200 0.354 0.471 -0.700 -0.127 RESID 82 (G): -1.485 ----- -0.308 -0.426 ----- -0.077 RESID 83 (R): 0.680 -0.185 -0.015 1.246 -0.347 0.226 RESID 84 (S): -0.385 ----- -0.154 -0.325 -0.391 -0.193 RESID 85 (I): 3.576 ----- 1.886 -1.080 -3.354 0.145 RESID 86 (V): -2.267 0.042 1.030 -1.539 -0.377 0.141 RESID 87 (Y): -3.257 -0.735 -1.530 0.227 1.136 -0.145 RESID 88 (S): -5.943 0.480 1.610 -0.820 -1.059 -0.595 RESID 89 (L): -2.236 0.763 1.478 -0.599 -0.501 0.385 RESID 90 (Y): -2.622 0.448 ----- 0.774 ----- -0.115 RESID 93 (H): ----- ----- 0.400 ----- ----- ----- RESID 94 (V): 3.919 -0.267 -1.035 0.727 1.071 -0.132 RESID 95 (A): -2.341 -0.223 -1.892 0.380 -0.113 -0.601 RESID 96 (Q): -3.029 -0.018 -0.655 0.417 -0.192 -0.205 RESID 97 (L): 0.333 -0.222 -1.480 0.909 -0.296 0.235 RESID 98 (L): -2.669 -0.140 -0.242 -0.580 0.383 -0.530 RESID 99 (D): -1.357 -0.245 0.484 0.318 -0.133 -0.123 RESID 100 (E): -2.527 -0.212 0.459 -1.256 -0.156 0.312 RESID 101 (A): -0.141 -0.056 0.482 0.050 -0.760 0.409 RESID 102 (I): 0.782 -0.164 -0.243 0.055 0.860 -0.054 RESID 103 (Y): 0.916 -0.117 0.830 -0.364 0.026 -0.003 RESID 104 (H): -1.665 0.214 -1.374 0.532 -0.929 -0.144 RESID 105 (S): -0.715 ----- 0.348 0.727 0.141 -0.331 RESID 106 (E): -2.359 0.066 0.043 -0.770 -0.379 -0.044 RESID 107 (H): -1.393 0.266 -0.361 -1.291 -1.716 -0.107 RESID 108 (L): 0.223 -0.173 1.715 2.410 0.839 0.173 RESID 109 (H): -6.862 -0.306 -2.297 -1.210 -1.419 0.314 RESID 110 (L): 1.153 0.177 0.381 -0.446 0.185 -0.363 RESID 111 (G): 3.322 ----- -0.483 0.462 ----- 0.052 RESID 112 (L): 0.056 -0.430 2.141 0.888 0.610 0.216 RESID 113 (S): -5.597 -0.042 1.543 -0.108 -1.091 -0.110 RESID 114 (D): 0.638 0.175 0.870 -0.804 0.538 -0.467 RESID 115 (R): 0.999 0.203 0.697 -1.209 -0.150 0.204 RESID 116 (H): -2.756 ----- ----- -0.355 -1.753 0.486 RESID 117 (P): ----- 0.254 -0.449 -2.014 -0.203 ----- RESID 118 (S): 2.590 0.135 -0.793 -1.084 0.736 0.273 RESID 119 (A): 2.913 0.373 -0.538 -0.059 1.923 0.585 DATA CS_STAT_INFO N RMS: 2.927 ppm Count: 107 Average Difference: 0.799 +/- 2.829 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 108 Average Difference: -0.032 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 108 Average Difference: -0.041 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 114 Average Difference: 0.229 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 101 Average Difference: -0.100 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 107 Average Difference: 0.061 +/- 0.391 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 175.095 0.081 RESID 3 (H): CA 55.900 55.900 55.827 0.073 RESID 3 (H): CB 30.029 30.029 30.493 -0.464 RESID 4 (G): N 110.613 110.613 108.878 1.735 RESID 4 (G): C 174.068 174.068 175.165 -1.097 RESID 4 (G): CA 45.141 45.141 44.491 0.650 RESID 4 (G): H 8.500 8.500 7.866 0.634 RESID 5 (V): N 119.318 119.318 120.777 -1.459 RESID 5 (V): HA 4.128 4.128 3.929 0.199 RESID 5 (V): C 176.361 176.361 176.482 -0.121 RESID 5 (V): CA 61.987 61.987 64.003 -2.016 RESID 5 (V): CB 32.635 32.635 32.140 0.495 RESID 5 (V): H 8.094 8.094 8.248 -0.154 RESID 6 (E): N 124.369 124.369 119.926 4.443 RESID 6 (E): HA 4.288 4.288 4.444 -0.156 RESID 6 (E): C 177.012 177.012 175.519 1.493 RESID 6 (E): CA 56.699 56.699 55.956 0.743 RESID 6 (E): CB 30.029 30.029 31.199 -1.170 RESID 6 (E): H 8.545 8.545 7.996 0.549 RESID 7 (G): N 109.747 109.747 109.759 -0.012 RESID 7 (G): C 174.117 174.117 173.032 1.085 RESID 7 (G): CA 45.568 45.568 44.952 0.616 RESID 7 (G): H 8.352 8.352 8.450 -0.098 RESID 8 (R): N 120.059 120.059 119.294 0.765 RESID 8 (R): HA 4.342 4.342 4.808 -0.466 RESID 8 (R): C 176.016 176.016 173.932 2.084 RESID 8 (R): CA 55.833 55.833 55.265 0.568 RESID 8 (R): CB 30.444 30.444 32.516 -2.072 RESID 8 (R): H 8.084 8.084 8.570 -0.486 RESID 9 (N): N 119.379 119.379 117.991 1.388 RESID 9 (N): HA 4.332 4.332 5.039 -0.707 RESID 9 (N): C 174.667 174.667 173.644 1.023 RESID 9 (N): CA 53.441 53.441 51.801 1.640 RESID 9 (N): CB 38.480 38.480 40.529 -2.049 RESID 9 (N): H 8.411 8.411 8.683 -0.272 RESID 10 (R): N 121.700 121.700 119.219 2.481 RESID 10 (R): HA 4.649 4.649 4.793 -0.144 RESID 10 (R): CA 53.147 53.147 54.548 -1.401 RESID 10 (R): CB 30.197 30.197 29.671 0.526 RESID 10 (R): H 8.138 8.138 8.692 -0.554 RESID 11 (P): HA 4.443 4.443 4.556 -0.113 RESID 11 (P): C 176.815 176.815 176.326 0.489 RESID 11 (P): CA 63.177 63.177 63.449 -0.272 RESID 11 (P): CB 31.820 31.820 32.312 -0.492 RESID 12 (S): N 116.291 116.291 116.448 -0.157 RESID 12 (S): HA 4.418 4.418 4.100 0.318 RESID 12 (S): C 173.702 173.702 172.887 0.815 RESID 12 (S): CA 58.031 58.031 59.629 -1.598 RESID 12 (S): CB 64.032 64.032 62.682 1.350 RESID 12 (S): H 8.325 8.325 8.670 -0.345 RESID 13 (A): N 126.862 126.862 125.914 0.948 RESID 13 (A): HA 4.388 4.388 4.569 -0.181 RESID 13 (A): CA 50.458 50.458 51.482 -1.024 RESID 13 (A): CB 18.257 18.257 19.785 -1.528 RESID 13 (A): H 8.166 8.166 8.116 0.050 RESID 14 (P): C 176.368 176.368 175.720 0.648 RESID 14 (P): CA 62.937 62.937 63.455 -0.518 RESID 14 (P): CB 32.022 32.022 32.220 -0.198 RESID 15 (L): N 120.969 120.969 124.838 -3.869 RESID 15 (L): HA 4.258 4.258 4.533 -0.275 RESID 15 (L): C 176.124 176.124 177.995 -1.871 RESID 15 (L): CA 54.527 54.527 54.719 -0.192 RESID 15 (L): CB 43.418 43.418 42.631 0.787 RESID 15 (L): H 7.875 7.875 8.089 -0.214 RESID 16 (D): N 121.780 121.780 118.676 3.104 RESID 16 (D): HA 4.593 4.593 4.740 -0.147 RESID 16 (D): C 176.208 176.208 178.276 -2.068 RESID 16 (D): CA 52.468 52.468 56.876 -4.407 RESID 16 (D): CB 41.629 41.629 40.512 1.117 RESID 16 (D): H 7.850 7.850 8.525 -0.675 RESID 17 (S): N 114.435 114.435 115.595 -1.160 RESID 17 (S): HA 4.120 4.120 4.188 -0.068 RESID 17 (S): C 177.207 177.207 176.583 0.624 RESID 17 (S): CA 62.322 62.322 61.012 1.310 RESID 17 (S): H 8.658 8.658 8.249 0.409 RESID 18 (Q): N 122.403 122.403 120.563 1.840 RESID 18 (Q): HA 4.197 4.197 4.080 0.117 RESID 18 (Q): C 178.715 178.715 178.120 0.595 RESID 18 (Q): CA 58.113 58.113 58.766 -0.653 RESID 18 (Q): CB 28.040 28.040 28.376 -0.336 RESID 18 (Q): H 8.140 8.140 8.554 -0.414 RESID 19 (A): N 124.743 124.743 122.394 2.349 RESID 19 (A): HA 4.176 4.176 3.997 0.179 RESID 19 (A): C 180.616 180.616 179.352 1.264 RESID 19 (A): CA 54.605 54.605 54.917 -0.312 RESID 19 (A): CB 19.028 19.028 18.074 0.954 RESID 19 (A): H 8.455 8.455 7.897 0.558 RESID 20 (A): N 119.089 119.089 120.886 -1.797 RESID 20 (A): HA 4.179 4.179 4.008 0.171 RESID 20 (A): C 179.239 179.239 179.428 -0.189 RESID 20 (A): CA 55.271 55.271 54.930 0.341 RESID 20 (A): CB 18.192 18.192 18.295 -0.103 RESID 20 (A): H 8.993 8.993 7.996 0.997 RESID 21 (A): N 119.226 119.226 121.089 -1.863 RESID 21 (A): HA 4.060 4.060 3.937 0.123 RESID 21 (A): C 180.230 180.230 179.770 0.460 RESID 21 (A): CA 55.143 55.143 55.064 0.079 RESID 21 (A): CB 18.028 18.028 18.101 -0.073 RESID 21 (A): H 7.724 7.724 7.971 -0.247 RESID 22 (Q): N 119.310 119.310 119.036 0.274 RESID 22 (Q): HA 4.129 4.129 4.024 0.105 RESID 22 (Q): C 179.319 179.319 178.443 0.876 RESID 22 (Q): CA 58.762 58.762 59.017 -0.255 RESID 22 (Q): CB 28.029 28.029 28.833 -0.804 RESID 22 (Q): H 7.638 7.638 8.423 -0.785 RESID 23 (V): N 121.565 121.565 120.657 0.908 RESID 23 (V): HA 3.966 3.966 3.672 0.294 RESID 23 (V): C 178.026 178.026 178.126 -0.100 RESID 23 (V): CA 66.142 66.142 66.033 0.109 RESID 23 (V): CB 30.966 30.966 31.706 -0.740 RESID 23 (V): H 8.442 8.442 8.337 0.105 RESID 24 (A): N 121.400 121.400 121.770 -0.370 RESID 24 (A): HA 4.096 4.096 3.931 0.165 RESID 24 (A): C 178.758 178.758 179.577 -0.819 RESID 24 (A): CA 55.915 55.915 55.434 0.481 RESID 24 (A): CB 16.650 16.650 17.979 -1.329 RESID 24 (A): H 8.495 8.495 8.606 -0.111 RESID 25 (S): N 112.138 112.138 113.309 -1.171 RESID 25 (S): HA 4.093 4.093 4.154 -0.061 RESID 25 (S): C 177.271 177.271 176.568 0.703 RESID 25 (S): CA 62.166 62.166 61.490 0.675 RESID 25 (S): CB 63.032 63.032 62.888 0.144 RESID 25 (S): H 7.936 7.936 8.082 -0.146 RESID 26 (T): N 119.701 119.701 116.587 3.114 RESID 26 (T): HA 4.380 4.380 4.024 0.356 RESID 26 (T): C 175.456 175.456 176.704 -1.248 RESID 26 (T): CA 67.129 67.129 66.169 0.960 RESID 26 (T): CB 68.800 68.800 68.493 0.307 RESID 26 (T): H 7.775 7.775 7.728 0.047 RESID 27 (L): N 119.270 119.270 121.869 -2.599 RESID 27 (L): HA 3.563 3.563 4.019 -0.456 RESID 27 (L): C 178.390 178.390 179.333 -0.943 RESID 27 (L): CA 57.669 57.669 57.290 0.379 RESID 27 (L): CB 42.030 42.030 41.237 0.793 RESID 27 (L): H 8.006 8.006 8.331 -0.325 RESID 28 (Q): N 115.843 115.843 119.724 -3.881 RESID 28 (Q): HA 3.804 3.804 4.032 -0.228 RESID 28 (Q): C 178.657 178.657 177.208 1.449 RESID 28 (Q): CA 58.712 58.712 58.665 0.047 RESID 28 (Q): CB 28.029 28.029 29.009 -0.980 RESID 28 (Q): H 8.485 8.485 8.136 0.349 RESID 29 (A): N 118.779 118.779 121.683 -2.904 RESID 29 (A): HA 4.008 4.008 4.030 -0.022 RESID 29 (A): C 178.259 178.259 179.418 -1.159 RESID 29 (A): CA 53.962 53.962 54.694 -0.731 RESID 29 (A): CB 18.738 18.738 18.824 -0.086 RESID 29 (A): H 7.432 7.432 7.622 -0.190 RESID 30 (L): N 113.442 113.442 117.097 -3.655 RESID 30 (L): HA 3.996 3.996 3.903 0.093 RESID 30 (L): C 175.924 175.924 177.631 -1.707 RESID 30 (L): CA 55.564 55.564 56.655 -1.091 RESID 30 (L): CB 42.266 42.266 41.626 0.640 RESID 30 (L): H 7.311 7.311 7.884 -0.573 RESID 31 (A): N 119.563 119.563 118.478 1.085 RESID 31 (A): HA 4.172 4.172 4.156 0.016 RESID 31 (A): C 176.316 176.316 176.494 -0.178 RESID 31 (A): CA 51.656 51.656 53.192 -1.536 RESID 31 (A): CB 18.077 18.077 19.147 -1.070 RESID 31 (A): H 7.223 7.223 7.127 0.096 RESID 32 (T): N 114.613 114.613 108.509 6.104 RESID 32 (T): HA 4.950 4.950 4.049 0.901 RESID 32 (T): CA 58.129 58.129 61.475 -3.346 RESID 32 (T): CB 69.098 69.098 67.704 1.395 RESID 32 (T): H 8.399 8.399 8.278 0.121 RESID 33 (P): HA 4.438 4.438 4.113 0.325 RESID 33 (P): C 178.207 178.207 178.925 -0.718 RESID 33 (P): CA 66.905 66.905 66.026 0.879 RESID 33 (P): CB 31.264 31.264 31.416 -0.152 RESID 34 (S): N 110.767 110.767 113.157 -2.390 RESID 34 (S): HA 4.026 4.026 4.140 -0.114 RESID 34 (S): C 176.742 176.742 176.771 -0.029 RESID 34 (S): CA 61.782 61.782 62.001 -0.219 RESID 34 (S): CB 62.432 62.432 62.010 0.422 RESID 34 (S): H 8.407 8.407 8.425 -0.018 RESID 35 (R): N 120.135 120.135 121.239 -1.104 RESID 35 (R): HA 4.054 4.054 4.130 -0.076 RESID 35 (R): C 178.283 178.283 178.866 -0.583 RESID 35 (R): CA 60.532 60.532 58.554 1.978 RESID 35 (R): CB 28.953 28.953 29.579 -0.627 RESID 35 (R): H 7.341 7.341 8.270 -0.929 RESID 36 (L): N 118.454 118.454 122.411 -3.957 RESID 36 (L): HA 4.054 4.054 4.013 0.041 RESID 36 (L): C 180.643 180.643 178.899 1.744 RESID 36 (L): CA 57.809 57.809 58.090 -0.281 RESID 36 (L): CB 41.778 41.778 42.057 -0.279 RESID 36 (L): H 8.226 8.226 8.792 -0.566 RESID 37 (M): N 121.073 121.073 119.393 1.680 RESID 37 (M): HA 3.928 3.928 3.978 -0.050 RESID 37 (M): C 177.671 177.671 178.372 -0.701 RESID 37 (M): CA 60.613 60.613 59.309 1.304 RESID 37 (M): CB 33.128 33.128 32.670 0.457 RESID 37 (M): H 8.447 8.447 8.510 -0.063 RESID 38 (I): N 118.239 118.239 118.598 -0.359 RESID 38 (I): HA 3.440 3.440 3.794 -0.354 RESID 38 (I): C 177.092 177.092 178.053 -0.961 RESID 38 (I): CA 65.675 65.675 63.496 2.179 RESID 38 (I): CB 38.255 38.255 36.313 1.942 RESID 38 (I): H 7.763 7.763 8.041 -0.278 RESID 39 (L): N 116.073 116.073 121.564 -5.491 RESID 39 (L): HA 3.826 3.826 3.984 -0.158 RESID 39 (L): C 178.941 178.941 178.969 -0.028 RESID 39 (L): CA 58.031 58.031 58.681 -0.650 RESID 39 (L): CB 41.780 41.780 41.778 0.002 RESID 39 (L): H 8.538 8.538 8.483 0.055 RESID 40 (T): N 106.678 106.678 115.229 -8.551 RESID 40 (T): HA 3.932 3.932 3.865 0.067 RESID 40 (T): C 177.747 177.747 176.856 0.891 RESID 40 (T): CA 65.536 65.536 66.835 -1.299 RESID 40 (T): CB 68.360 68.360 68.276 0.084 RESID 40 (T): H 8.086 8.086 8.598 -0.512 RESID 41 (Q): N 122.344 122.344 121.964 0.380 RESID 41 (Q): HA 4.006 4.006 4.078 -0.072 RESID 41 (Q): C 178.348 178.348 179.141 -0.793 RESID 41 (Q): CA 57.925 57.925 58.597 -0.672 RESID 41 (Q): CB 27.520 27.520 28.187 -0.667 RESID 41 (Q): H 7.593 7.593 7.751 -0.158 RESID 42 (L): N 116.302 116.302 120.918 -4.616 RESID 42 (L): C 178.418 178.418 179.238 -0.820 RESID 42 (L): CA 55.531 55.531 57.554 -2.023 RESID 42 (L): CB 41.349 41.349 41.745 -0.396 RESID 42 (L): H 7.570 7.570 7.949 -0.379 RESID 43 (R): N 119.954 119.954 118.234 1.720 RESID 43 (R): HA 3.915 3.915 3.901 0.014 RESID 43 (R): C 177.205 177.205 178.072 -0.867 RESID 43 (R): CA 58.704 58.704 59.204 -0.500 RESID 43 (R): CB 29.443 29.443 30.061 -0.618 RESID 43 (R): H 7.612 7.612 8.206 -0.594 RESID 44 (N): N 114.682 114.682 115.968 -1.286 RESID 44 (N): HA 4.760 4.760 4.533 0.227 RESID 44 (N): C 174.507 174.507 175.695 -1.188 RESID 44 (N): CA 53.953 53.953 54.641 -0.688 RESID 44 (N): CB 39.030 39.030 39.263 -0.233 RESID 44 (N): H 7.567 7.567 7.704 -0.137 RESID 45 (G): N 109.113 109.113 105.641 3.472 RESID 45 (G): CA 44.268 44.268 44.624 -0.356 RESID 45 (G): H 7.361 7.361 7.902 -0.541 RESID 46 (P): C 178.412 178.412 176.054 2.358 RESID 46 (P): CA 62.580 62.580 62.578 0.002 RESID 46 (P): CB 33.129 33.129 31.800 1.329 RESID 47 (L): N 120.363 120.363 123.439 -3.076 RESID 47 (L): HA 5.031 5.031 4.793 0.238 RESID 47 (L): CA 52.550 52.550 51.873 0.677 RESID 47 (L): CB 48.210 48.210 42.603 5.607 RESID 47 (L): H 8.252 8.252 7.915 0.337 RESID 48 (P): C 177.313 177.313 178.410 -1.097 RESID 48 (P): CA 61.835 61.835 62.540 -0.705 RESID 48 (P): CB 32.383 32.383 32.365 0.018 RESID 49 (V): N 119.384 119.384 117.045 2.339 RESID 49 (V): HA 3.607 3.607 3.756 -0.149 RESID 49 (V): C 176.710 176.710 178.106 -1.396 RESID 49 (V): CA 66.188 66.188 66.538 -0.350 RESID 49 (V): CB 31.581 31.581 31.295 0.286 RESID 49 (V): H 9.074 9.074 8.725 0.349 RESID 50 (T): N 111.293 111.293 116.112 -4.819 RESID 50 (T): HA 4.181 4.181 4.108 0.073 RESID 50 (T): C 176.717 176.717 176.449 0.268 RESID 50 (T): CA 65.063 65.063 66.961 -1.898 RESID 50 (T): CB 68.032 68.032 67.674 0.358 RESID 50 (T): H 7.848 7.848 8.211 -0.363 RESID 51 (D): N 120.138 120.138 121.713 -1.575 RESID 51 (D): HA 4.205 4.205 4.618 -0.413 RESID 51 (D): C 174.723 174.723 178.522 -3.799 RESID 51 (D): CA 56.781 56.781 57.300 -0.519 RESID 51 (D): CB 41.111 41.111 40.273 0.838 RESID 51 (D): H 7.108 7.108 8.272 -1.164 RESID 52 (L): N 121.089 121.089 120.884 0.205 RESID 52 (L): HA 3.985 3.985 4.004 -0.019 RESID 52 (L): C 177.089 177.089 178.352 -1.263 RESID 52 (L): CA 58.161 58.161 57.824 0.337 RESID 52 (L): CB 41.780 41.780 41.857 -0.077 RESID 52 (L): H 7.943 7.943 8.011 -0.068 RESID 53 (A): N 119.237 119.237 121.387 -2.150 RESID 53 (A): HA 3.872 3.872 3.915 -0.043 RESID 53 (A): C 179.466 179.466 179.433 0.033 RESID 53 (A): CA 55.663 55.663 55.112 0.551 RESID 53 (A): CB 17.619 17.619 18.083 -0.464 RESID 53 (A): H 8.480 8.480 8.304 0.176 RESID 54 (E): N 115.655 115.655 118.689 -3.034 RESID 54 (E): HA 4.054 4.054 4.005 0.049 RESID 54 (E): C 179.073 179.073 178.516 0.557 RESID 54 (E): CA 58.827 58.827 58.810 0.017 RESID 54 (E): CB 29.400 29.400 29.581 -0.181 RESID 54 (E): H 7.705 7.705 7.770 -0.065 RESID 55 (A): N 120.276 120.276 120.813 -0.537 RESID 55 (A): HA 4.137 4.137 4.152 -0.015 RESID 55 (A): C 179.771 179.771 178.420 1.351 RESID 55 (A): CA 54.661 54.661 54.412 0.249 RESID 55 (A): CB 18.235 18.235 19.241 -1.006 RESID 55 (A): H 7.928 7.928 7.695 0.233 RESID 56 (I): N 107.195 107.195 116.709 -9.514 RESID 56 (I): C 176.053 176.053 176.646 -0.593 RESID 56 (I): CA 60.551 60.551 62.661 -2.110 RESID 56 (I): CB 38.497 38.497 39.322 -0.825 RESID 56 (I): H 7.507 7.507 7.916 -0.409 RESID 57 (G): N 111.108 111.108 106.784 4.324 RESID 57 (G): C 174.421 174.421 173.587 0.834 RESID 57 (G): CA 46.960 46.960 44.868 2.092 RESID 57 (G): H 7.757 7.757 7.667 0.090 RESID 58 (M): N 118.089 118.089 118.858 -0.769 RESID 58 (M): HA 3.933 3.933 4.014 -0.081 RESID 58 (M): C 174.157 174.157 175.283 -1.126 RESID 58 (M): CA 54.091 54.091 56.722 -2.631 RESID 58 (M): CB 38.062 38.062 32.436 5.626 RESID 58 (M): H 7.659 7.659 7.894 -0.235 RESID 59 (E): N 121.656 121.656 121.475 0.181 RESID 59 (E): HA 4.340 4.340 4.515 -0.175 RESID 59 (E): C 178.355 178.355 176.331 2.024 RESID 59 (E): CA 56.643 56.643 56.941 -0.298 RESID 59 (E): CB 30.029 30.029 29.996 0.033 RESID 59 (E): H 8.523 8.523 8.540 -0.017 RESID 60 (Q): N 123.686 123.686 119.485 4.201 RESID 60 (Q): HA 4.214 4.214 4.070 0.144 RESID 60 (Q): C 177.961 177.961 176.991 0.970 RESID 60 (Q): CA 60.616 60.616 58.499 2.117 RESID 60 (Q): CB 29.015 29.015 28.247 0.768 RESID 60 (Q): H 9.009 9.009 8.521 0.488 RESID 61 (S): N 115.101 115.101 115.063 0.038 RESID 61 (S): C 176.801 176.801 176.202 0.599 RESID 61 (S): CA 61.213 61.213 60.921 0.292 RESID 61 (S): H 8.964 8.964 8.316 0.647 RESID 62 (A): N 126.069 126.069 124.488 1.581 RESID 62 (A): HA 4.351 4.351 4.202 0.149 RESID 62 (A): C 180.635 180.635 179.852 0.783 RESID 62 (A): CA 54.258 54.258 54.722 -0.464 RESID 62 (A): CB 18.623 18.623 18.217 0.406 RESID 62 (A): H 7.103 7.103 7.602 -0.499 RESID 63 (V): N 119.252 119.252 119.156 0.096 RESID 63 (V): C 177.842 177.842 178.011 -0.169 RESID 63 (V): CA 66.798 66.798 66.101 0.697 RESID 63 (V): CB 31.264 31.264 31.861 -0.597 RESID 63 (V): H 7.971 7.971 7.503 0.468 RESID 64 (S): N 115.494 115.494 115.914 -0.420 RESID 64 (S): HA 4.034 4.034 3.878 0.156 RESID 64 (S): C 176.835 176.835 176.903 -0.068 RESID 64 (S): CA 62.400 62.400 61.915 0.485 RESID 64 (S): CB 62.752 62.752 62.249 0.503 RESID 64 (S): H 8.743 8.743 8.072 0.671 RESID 65 (H): N 120.010 120.010 121.234 -1.224 RESID 65 (H): HA 4.360 4.360 4.362 -0.002 RESID 65 (H): C 177.731 177.731 177.842 -0.111 RESID 65 (H): CA 59.998 59.998 59.465 0.533 RESID 65 (H): CB 29.934 29.934 29.363 0.571 RESID 65 (H): H 7.804 7.804 7.980 -0.176 RESID 66 (Q): N 115.590 115.590 119.107 -3.517 RESID 66 (Q): HA 4.035 4.035 4.023 0.012 RESID 66 (Q): C 179.055 179.055 178.643 0.412 RESID 66 (Q): CA 57.530 57.530 58.768 -1.238 RESID 66 (Q): H 7.751 7.751 7.924 -0.173 RESID 67 (L): N 118.746 118.746 120.941 -2.195 RESID 67 (L): HA 3.947 3.947 3.937 0.010 RESID 67 (L): C 178.334 178.334 178.435 -0.101 RESID 67 (L): CA 57.846 57.846 57.945 -0.099 RESID 67 (L): CB 41.103 41.103 41.633 -0.530 RESID 67 (L): H 8.648 8.648 8.322 0.326 RESID 68 (R): N 119.610 119.610 119.204 0.406 RESID 68 (R): HA 3.943 3.943 3.932 0.011 RESID 68 (R): C 178.807 178.807 178.891 -0.084 RESID 68 (R): CA 59.377 59.377 59.627 -0.250 RESID 68 (R): CB 29.475 29.475 30.040 -0.565 RESID 68 (R): H 7.607 7.607 7.780 -0.173 RESID 69 (V): N 119.719 119.719 120.173 -0.454 RESID 69 (V): HA 3.633 3.633 3.802 -0.169 RESID 69 (V): C 178.690 178.690 177.356 1.334 RESID 69 (V): CA 66.454 66.454 65.319 1.135 RESID 69 (V): CB 31.779 31.779 31.481 0.298 RESID 69 (V): H 7.259 7.259 7.837 -0.578 RESID 70 (L): N 117.532 117.532 119.922 -2.390 RESID 70 (L): HA 3.948 3.948 3.877 0.071 RESID 70 (L): C 179.144 179.144 178.931 0.213 RESID 70 (L): CA 57.750 57.750 58.136 -0.386 RESID 70 (L): CB 41.860 41.860 41.179 0.681 RESID 70 (L): H 8.375 8.375 8.265 0.110 RESID 71 (R): N 122.498 122.498 117.896 4.602 RESID 71 (R): HA 3.931 3.931 4.093 -0.162 RESID 71 (R): C 180.499 180.499 178.813 1.686 RESID 71 (R): CA 58.777 58.777 58.801 -0.024 RESID 71 (R): CB 30.155 30.155 29.510 0.645 RESID 71 (R): H 8.822 8.822 8.361 0.461 RESID 72 (N): N 121.816 121.816 117.858 3.958 RESID 72 (N): C 177.170 177.170 177.838 -0.668 RESID 72 (N): CA 55.777 55.777 55.638 0.139 RESID 72 (N): CB 37.734 37.734 38.475 -0.741 RESID 72 (N): H 8.144 8.144 7.856 0.288 RESID 73 (L): N 117.044 117.044 118.161 -1.117 RESID 73 (L): HA 4.345 4.345 4.187 0.158 RESID 73 (L): C 176.984 176.984 178.116 -1.132 RESID 73 (L): CA 55.125 55.125 56.218 -1.093 RESID 73 (L): CB 43.269 43.269 42.487 0.782 RESID 73 (L): H 7.804 7.804 7.755 0.049 RESID 74 (G): N 106.621 106.621 104.600 2.021 RESID 74 (G): C 173.266 173.266 174.669 -1.403 RESID 74 (G): CA 46.022 46.022 45.189 0.833 RESID 74 (G): H 7.851 7.851 8.370 -0.519 RESID 75 (L): N 114.582 114.582 119.308 -4.726 RESID 75 (L): C 177.562 177.562 176.249 1.313 RESID 75 (L): CA 56.031 56.031 55.145 0.886 RESID 75 (L): CB 44.444 44.444 42.925 1.519 RESID 75 (L): H 7.808 7.808 7.834 -0.026 RESID 76 (V): N 110.980 110.980 112.027 -1.047 RESID 76 (V): HA 4.527 4.527 4.763 -0.236 RESID 76 (V): C 173.922 173.922 174.184 -0.262 RESID 76 (V): CA 57.943 57.943 60.280 -2.337 RESID 76 (V): CB 36.029 36.029 35.411 0.618 RESID 76 (V): H 7.079 7.079 7.360 -0.281 RESID 77 (V): N 118.619 118.619 119.932 -1.313 RESID 77 (V): HA 5.302 5.302 4.454 0.848 RESID 77 (V): C 174.041 174.041 174.545 -0.504 RESID 77 (V): CA 59.999 59.999 60.560 -0.562 RESID 77 (V): H 9.024 9.024 9.123 -0.099 RESID 78 (G): N 109.451 109.451 109.539 -0.088 RESID 78 (G): C 172.225 172.225 172.770 -0.545 RESID 78 (G): CA 44.462 44.462 44.051 0.411 RESID 78 (G): H 8.265 8.265 8.350 -0.085 RESID 79 (D): N 122.826 122.826 119.992 2.834 RESID 79 (D): HA 4.746 4.746 4.814 -0.068 RESID 79 (D): C 174.817 174.817 175.469 -0.652 RESID 79 (D): CA 53.111 53.111 53.100 0.011 RESID 79 (D): CB 43.655 43.655 43.706 -0.052 RESID 79 (D): H 8.479 8.479 8.386 0.093 RESID 80 (R): N 122.613 122.613 123.356 -0.743 RESID 80 (R): HA 4.412 4.412 4.700 -0.288 RESID 80 (R): C 175.546 175.546 175.741 -0.195 RESID 80 (R): CA 56.318 56.318 56.528 -0.210 RESID 80 (R): CB 30.376 30.376 31.579 -1.204 RESID 80 (R): H 8.580 8.580 8.579 0.001 RESID 81 (A): N 129.263 129.263 122.721 6.542 RESID 81 (A): HA 4.452 4.452 4.479 -0.027 RESID 81 (A): C 177.126 177.126 177.066 0.060 RESID 81 (A): CA 51.620 51.620 52.139 -0.520 RESID 81 (A): CB 19.260 19.260 20.433 -1.173 RESID 81 (A): H 8.396 8.396 8.527 -0.131 RESID 82 (G): N 112.739 112.739 113.162 -0.423 RESID 82 (G): C 174.856 174.856 174.640 0.216 RESID 82 (G): CA 46.392 46.392 46.869 -0.477 RESID 82 (G): H 8.641 8.641 8.544 0.097 RESID 83 (R): N 124.780 124.780 124.462 0.318 RESID 83 (R): HA 4.323 4.323 4.607 -0.284 RESID 83 (R): C 176.339 176.339 174.608 1.731 RESID 83 (R): CA 56.690 56.690 55.235 1.455 RESID 83 (R): CB 30.221 30.221 30.991 -0.770 RESID 83 (R): H 8.728 8.728 8.137 0.591 RESID 84 (S): N 114.678 114.678 114.763 -0.085 RESID 84 (S): C 172.869 172.869 171.935 0.934 RESID 84 (S): CA 56.834 56.834 57.630 -0.796 RESID 84 (S): CB 65.191 65.191 65.954 -0.763 RESID 84 (S): H 7.821 7.821 8.283 -0.462 RESID 85 (I): N 122.996 122.996 116.037 6.959 RESID 85 (I): C 175.521 175.521 173.639 1.882 RESID 85 (I): CA 60.235 60.235 59.565 0.670 RESID 85 (I): CB 38.136 38.136 41.473 -3.337 RESID 85 (I): H 8.232 8.232 8.080 0.152 RESID 86 (V): N 121.845 121.845 120.338 1.507 RESID 86 (V): HA 4.310 4.310 4.133 0.177 RESID 86 (V): C 174.818 174.818 174.198 0.620 RESID 86 (V): CA 59.738 59.738 59.619 0.119 RESID 86 (V): CB 34.221 34.221 36.079 -1.858 RESID 86 (V): H 8.495 8.495 8.341 0.154 RESID 87 (Y): N 125.020 125.020 121.765 3.255 RESID 87 (Y): HA 4.319 4.319 4.973 -0.654 RESID 87 (Y): C 173.808 173.808 176.056 -2.248 RESID 87 (Y): CA 57.465 57.465 57.168 0.297 RESID 87 (Y): CB 41.480 41.480 40.233 1.247 RESID 87 (Y): H 8.488 8.488 8.458 0.030 RESID 88 (S): N 110.681 110.681 114.151 -3.470 RESID 88 (S): HA 5.414 5.414 4.961 0.453 RESID 88 (S): C 174.693 174.693 173.106 1.587 RESID 88 (S): CA 56.113 56.113 56.256 -0.143 RESID 88 (S): CB 66.309 66.309 65.884 0.425 RESID 88 (S): H 8.718 8.718 9.247 -0.529 RESID 89 (L): N 119.612 119.612 121.938 -2.326 RESID 89 (L): HA 4.927 4.927 4.210 0.717 RESID 89 (L): C 179.031 179.031 177.964 1.067 RESID 89 (L): CA 55.325 55.325 55.647 -0.322 RESID 89 (L): CB 41.720 41.720 42.483 -0.763 RESID 89 (L): H 9.034 9.034 8.524 0.510 RESID 90 (Y): N 120.540 120.540 123.818 -3.278 RESID 90 (Y): HA 4.622 4.622 4.170 0.452 RESID 90 (Y): CA 61.712 61.712 60.986 0.726 RESID 90 (Y): H 8.075 8.075 8.504 -0.429 RESID 93 (H): C 177.850 177.850 177.361 0.489 RESID 94 (V): N 120.211 120.211 118.369 1.842 RESID 94 (V): HA 3.501 3.501 3.685 -0.184 RESID 94 (V): C 176.785 176.785 176.783 0.002 RESID 94 (V): CA 66.666 66.666 65.884 0.782 RESID 94 (V): CB 31.637 31.637 31.669 -0.032 RESID 94 (V): H 8.164 8.164 7.872 0.292 RESID 95 (A): N 119.221 119.221 120.948 -1.727 RESID 95 (A): HA 3.790 3.790 3.914 -0.124 RESID 95 (A): C 177.979 177.979 179.130 -1.151 RESID 95 (A): CA 55.479 55.479 55.088 0.391 RESID 95 (A): CB 18.110 18.110 18.113 -0.003 RESID 95 (A): H 6.942 6.942 7.961 -1.019 RESID 96 (Q): N 115.416 115.416 119.969 -4.553 RESID 96 (Q): HA 4.035 4.035 3.991 0.044 RESID 96 (Q): C 177.993 177.993 178.272 -0.279 RESID 96 (Q): CA 58.842 58.842 58.660 0.182 RESID 96 (Q): CB 28.029 28.029 28.791 -0.762 RESID 96 (Q): H 7.795 7.795 8.219 -0.424 RESID 97 (L): N 120.758 120.758 121.295 -0.537 RESID 97 (L): HA 3.849 3.849 4.004 -0.155 RESID 97 (L): C 177.974 177.974 178.588 -0.614 RESID 97 (L): CA 59.282 59.282 58.114 1.168 RESID 97 (L): CB 41.046 41.046 41.914 -0.869 RESID 97 (L): H 8.197 8.197 7.890 0.307 RESID 98 (L): N 117.567 117.567 119.338 -1.771 RESID 98 (L): HA 3.830 3.830 3.824 0.006 RESID 98 (L): C 178.219 178.219 178.878 -0.659 RESID 98 (L): CA 57.730 57.730 58.296 -0.566 RESID 98 (L): CB 41.862 41.862 41.153 0.709 RESID 98 (L): H 7.660 7.660 8.116 -0.456 RESID 99 (D): N 118.607 118.607 119.810 -1.203 RESID 99 (D): HA 4.109 4.109 4.297 -0.188 RESID 99 (D): C 179.382 179.382 178.962 0.420 RESID 99 (D): CA 58.035 58.035 57.473 0.562 RESID 99 (D): CB 39.839 39.839 39.846 -0.007 RESID 99 (D): H 8.295 8.295 8.165 0.130 RESID 100 (E): N 117.542 117.542 119.449 -1.907 RESID 100 (E): HA 3.849 3.849 3.731 0.118 RESID 100 (E): C 179.389 179.389 178.627 0.762 RESID 100 (E): CA 58.023 58.023 58.816 -0.793 RESID 100 (E): CB 29.029 29.029 29.261 -0.232 RESID 100 (E): H 8.334 8.334 7.902 0.432 RESID 101 (A): N 122.890 122.890 123.741 -0.851 RESID 101 (A): HA 3.998 3.998 4.157 -0.159 RESID 101 (A): C 180.184 180.184 179.873 0.311 RESID 101 (A): CA 55.520 55.520 55.145 0.374 RESID 101 (A): CB 17.619 17.619 18.505 -0.886 RESID 101 (A): H 8.550 8.550 8.257 0.293 RESID 102 (I): N 119.952 119.952 118.820 1.132 RESID 102 (I): HA 3.589 3.589 3.699 -0.110 RESID 102 (I): C 178.114 178.114 178.104 0.010 RESID 102 (I): CA 65.376 65.376 65.072 0.304 RESID 102 (I): CB 38.029 38.029 36.977 1.052 RESID 102 (I): H 8.493 8.493 8.479 0.014 RESID 103 (Y): N 120.625 120.625 119.271 1.354 RESID 103 (Y): HA 4.171 4.171 3.766 0.405 RESID 103 (Y): C 179.772 179.772 178.413 1.359 RESID 103 (Y): CA 60.724 60.724 60.876 -0.152 RESID 103 (Y): CB 37.500 37.500 36.863 0.637 RESID 103 (Y): H 8.520 8.520 8.281 0.239 RESID 104 (H): N 117.456 117.456 118.692 -1.236 RESID 104 (H): HA 4.425 4.425 4.364 0.061 RESID 104 (H): C 176.377 176.377 178.218 -1.841 RESID 104 (H): CA 60.043 60.043 58.804 1.239 RESID 104 (H): CB 29.029 29.029 29.875 -0.847 RESID 104 (H): H 8.622 8.622 8.310 0.312 RESID 105 (S): N 113.596 113.596 115.142 -1.546 RESID 105 (S): C 176.712 176.712 175.588 1.124 RESID 105 (S): CA 61.852 61.852 61.719 0.133 RESID 105 (S): CB 63.550 63.550 63.302 0.248 RESID 105 (S): H 7.900 7.900 8.378 -0.478 RESID 106 (E): N 119.022 119.022 119.578 -0.556 RESID 106 (E): HA 4.013 4.013 4.040 -0.027 RESID 106 (E): C 177.902 177.902 179.160 -1.258 RESID 106 (E): CA 58.031 58.031 59.234 -1.203 RESID 106 (E): CB 29.279 29.279 29.883 -0.604 RESID 106 (E): H 8.181 8.181 7.695 0.486 RESID 107 (H): N 116.482 116.482 117.689 -1.207 RESID 107 (H): HA 4.407 4.407 4.347 0.060 RESID 107 (H): C 175.575 175.575 176.210 -0.635 RESID 107 (H): CA 57.343 57.343 57.754 -0.411 RESID 107 (H): CB 28.580 28.580 30.512 -1.932 RESID 107 (H): H 7.770 7.770 8.116 -0.346 RESID 108 (L): N 120.346 120.346 119.695 0.651 RESID 108 (L): HA 4.054 4.054 4.606 -0.552 RESID 108 (L): C 177.404 177.404 174.430 2.974 RESID 108 (L): CA 55.991 55.991 54.252 1.739 RESID 108 (L): CB 42.030 42.030 43.513 -1.483 RESID 108 (L): H 7.682 7.682 8.020 -0.338 RESID 109 (H): N 117.222 117.222 123.175 -5.953 RESID 109 (H): HA 4.054 4.054 4.831 -0.777 RESID 109 (H): C 174.606 174.606 174.470 0.136 RESID 109 (H): CA 56.029 56.029 54.348 1.681 RESID 109 (H): CB 28.517 28.517 29.988 -1.471 RESID 109 (H): H 8.030 8.030 8.157 -0.127 RESID 110 (L): N 121.114 121.114 125.163 -4.049 RESID 110 (L): HA 4.298 4.298 4.126 0.172 RESID 110 (L): C 178.028 178.028 177.877 0.151 RESID 110 (L): CA 55.574 55.574 55.641 -0.067 RESID 110 (L): CB 42.076 42.076 42.191 -0.115 RESID 110 (L): H 7.973 7.973 8.715 -0.742 RESID 111 (G): N 108.631 108.631 107.483 1.148 RESID 111 (G): C 174.606 174.606 174.628 -0.022 RESID 111 (G): CA 45.580 45.580 44.725 0.855 RESID 111 (G): H 8.255 8.255 8.187 0.068 RESID 112 (L): N 121.022 121.022 120.925 0.097 RESID 112 (L): HA 4.359 4.359 4.669 -0.310 RESID 112 (L): C 177.701 177.701 176.587 1.114 RESID 112 (L): CA 55.476 55.476 54.169 1.307 RESID 112 (L): CB 41.899 41.899 43.444 -1.545 RESID 112 (L): H 7.981 7.981 7.872 0.109 RESID 113 (S): N 115.471 115.471 119.121 -3.650 RESID 113 (S): HA 4.432 4.432 4.488 -0.056 RESID 113 (S): C 174.381 174.381 174.967 -0.586 RESID 113 (S): CA 58.527 58.527 58.033 0.494 RESID 113 (S): CB 63.593 63.593 64.270 -0.677 RESID 113 (S): H 8.215 8.215 8.505 -0.290 RESID 114 (D): N 121.696 121.696 123.110 -1.414 RESID 114 (D): HA 4.427 4.427 4.742 -0.315 RESID 114 (D): C 175.958 175.958 176.060 -0.102 RESID 114 (D): CA 54.213 54.213 54.729 -0.516 RESID 114 (D): CB 41.030 41.030 40.558 0.472 RESID 114 (D): H 8.203 8.203 8.638 -0.435 RESID 115 (R): N 120.088 120.088 117.633 2.455 RESID 115 (R): HA 4.272 4.272 4.668 -0.396 RESID 115 (R): C 175.792 175.792 174.314 1.478 RESID 115 (R): CA 55.735 55.735 55.593 0.142 RESID 115 (R): CB 30.586 30.586 32.726 -2.140 RESID 115 (R): H 8.016 8.016 7.642 0.374 RESID 116 (H): N 120.597 120.597 118.948 1.649 RESID 116 (H): CA 53.697 53.697 56.601 -2.904 RESID 116 (H): CB 29.299 29.299 29.964 -0.665 RESID 116 (H): H 8.385 8.385 8.467 -0.082 RESID 117 (P): HA 4.482 4.482 3.855 0.627 RESID 117 (P): C 177.090 177.090 176.832 0.258 RESID 117 (P): CA 63.177 63.177 63.453 -0.276 RESID 117 (P): CB 31.820 31.820 31.328 0.492 RESID 118 (S): N 116.220 116.220 114.252 1.968 RESID 118 (S): HA 4.465 4.465 4.293 0.172 RESID 118 (S): C 174.287 174.287 174.013 0.274 RESID 118 (S): CA 58.110 58.110 58.236 -0.126 RESID 118 (S): CB 63.750 63.750 63.986 -0.236 RESID 118 (S): H 8.487 8.487 7.725 0.762 RESID 119 (A): N 126.082 126.082 127.224 -1.142 RESID 119 (A): HA 4.439 4.439 4.550 -0.111 RESID 119 (A): C 176.879 176.879 176.043 0.836 RESID 119 (A): CA 52.449 52.449 52.259 0.190 RESID 119 (A): CB 19.483 19.483 19.746 -0.263 RESID 119 (A): H 8.295 8.295 8.415 -0.120 N HA C CA CB H RESID 4 (G): 1.735 ----- -1.097 0.650 ----- 0.634 RESID 5 (V): -1.459 0.199 -0.121 -2.016 0.495 -0.154 RESID 6 (E): 4.443 -0.156 1.493 0.743 -1.170 0.549 RESID 7 (G): -0.012 ----- 1.085 0.616 ----- -0.098 RESID 8 (R): 0.765 -0.466 2.084 0.568 -2.072 -0.486 RESID 9 (N): 1.388 -0.707 1.023 1.640 -2.049 -0.272 RESID 10 (R): 2.481 -0.144 ----- -1.401 0.526 -0.554 RESID 11 (P): ----- -0.113 0.489 -0.272 -0.492 ----- RESID 12 (S): -0.157 0.318 0.815 -1.598 1.350 -0.345 RESID 13 (A): 0.948 -0.181 ----- -1.024 -1.528 0.050 RESID 14 (P): ----- ----- 0.648 -0.518 -0.198 ----- RESID 15 (L): -3.869 -0.275 -1.871 -0.192 0.787 -0.214 RESID 16 (D): 3.104 -0.147 -2.068 -4.407 1.117 -0.675 RESID 17 (S): -1.160 -0.068 0.624 1.310 ----- 0.409 RESID 18 (Q): 1.840 0.117 0.595 -0.653 -0.336 -0.414 RESID 19 (A): 2.349 0.179 1.264 -0.312 0.954 0.558 RESID 20 (A): -1.797 0.171 -0.189 0.341 -0.103 0.997 RESID 21 (A): -1.863 0.123 0.460 0.079 -0.073 -0.247 RESID 22 (Q): 0.274 0.105 0.876 -0.255 -0.804 -0.785 RESID 23 (V): 0.908 0.294 -0.100 0.109 -0.740 0.105 RESID 24 (A): -0.370 0.165 -0.819 0.481 -1.329 -0.111 RESID 25 (S): -1.171 -0.061 0.703 0.675 0.144 -0.146 RESID 26 (T): 3.114 0.356 -1.248 0.960 0.307 0.047 RESID 27 (L): -2.599 -0.456 -0.943 0.379 0.793 -0.325 RESID 28 (Q): -3.881 -0.228 1.449 0.047 -0.980 0.349 RESID 29 (A): -2.904 -0.022 -1.159 -0.731 -0.086 -0.190 RESID 30 (L): -3.655 0.093 -1.707 -1.091 0.640 -0.573 RESID 31 (A): 1.085 0.016 -0.178 -1.536 -1.070 0.096 RESID 32 (T): 6.104 0.901 ----- -3.346 1.395 0.121 RESID 33 (P): ----- 0.325 -0.718 0.879 -0.152 ----- RESID 34 (S): -2.390 -0.114 -0.029 -0.219 0.422 -0.018 RESID 35 (R): -1.104 -0.076 -0.583 1.978 -0.627 -0.929 RESID 36 (L): -3.957 0.041 1.744 -0.281 -0.279 -0.566 RESID 37 (M): 1.680 -0.050 -0.701 1.304 0.457 -0.063 RESID 38 (I): -0.359 -0.354 -0.961 2.179 1.942 -0.278 RESID 39 (L): -5.491 -0.158 -0.028 -0.650 0.002 0.055 RESID 40 (T): -8.551 0.067 0.891 -1.299 0.084 -0.512 RESID 41 (Q): 0.380 -0.072 -0.793 -0.672 -0.667 -0.158 RESID 42 (L): -4.616 ----- -0.820 -2.023 -0.396 -0.379 RESID 43 (R): 1.720 0.014 -0.867 -0.500 -0.618 -0.594 RESID 44 (N): -1.286 0.227 -1.188 -0.688 -0.233 -0.137 RESID 45 (G): 3.472 ----- ----- -0.356 ----- -0.541 RESID 46 (P): ----- ----- 2.358 0.002 1.329 ----- RESID 47 (L): -3.076 0.238 ----- 0.677 5.607 0.337 RESID 48 (P): ----- ----- -1.097 -0.705 0.018 ----- RESID 49 (V): 2.339 -0.149 -1.396 -0.350 0.286 0.349 RESID 50 (T): -4.819 0.073 0.268 -1.898 0.358 -0.363 RESID 51 (D): -1.575 -0.413 -3.799 -0.519 0.838 -1.164 RESID 52 (L): 0.205 -0.019 -1.263 0.337 -0.077 -0.068 RESID 53 (A): -2.150 -0.043 0.033 0.551 -0.464 0.176 RESID 54 (E): -3.034 0.049 0.557 0.017 -0.181 -0.065 RESID 55 (A): -0.537 -0.015 1.351 0.249 -1.006 0.233 RESID 56 (I): -9.514 ----- -0.593 -2.110 -0.825 -0.409 RESID 57 (G): 4.324 ----- 0.834 2.092 ----- 0.090 RESID 58 (M): -0.769 -0.081 -1.126 -2.631 5.626 -0.235 RESID 59 (E): 0.181 -0.175 2.024 -0.298 0.033 -0.017 RESID 60 (Q): 4.201 0.144 0.970 2.117 0.768 0.488 RESID 61 (S): 0.038 ----- 0.599 0.292 ----- 0.647 RESID 62 (A): 1.581 0.149 0.783 -0.464 0.406 -0.499 RESID 63 (V): 0.096 ----- -0.169 0.697 -0.597 0.468 RESID 64 (S): -0.420 0.156 -0.068 0.485 0.503 0.671 RESID 65 (H): -1.224 -0.002 -0.111 0.533 0.571 -0.176 RESID 66 (Q): -3.517 0.012 0.412 -1.238 ----- -0.173 RESID 67 (L): -2.195 0.010 -0.101 -0.099 -0.530 0.326 RESID 68 (R): 0.406 0.011 -0.084 -0.250 -0.565 -0.173 RESID 69 (V): -0.454 -0.169 1.334 1.135 0.298 -0.578 RESID 70 (L): -2.390 0.071 0.213 -0.386 0.681 0.110 RESID 71 (R): 4.602 -0.162 1.686 -0.024 0.645 0.461 RESID 72 (N): 3.958 ----- -0.668 0.139 -0.741 0.288 RESID 73 (L): -1.117 0.158 -1.132 -1.093 0.782 0.049 RESID 74 (G): 2.021 ----- -1.403 0.833 ----- -0.519 RESID 75 (L): -4.726 ----- 1.313 0.886 1.519 -0.026 RESID 76 (V): -1.047 -0.236 -0.262 -2.337 0.618 -0.281 RESID 77 (V): -1.313 0.848 -0.504 -0.562 ----- -0.099 RESID 78 (G): -0.088 ----- -0.545 0.411 ----- -0.085 RESID 79 (D): 2.834 -0.068 -0.652 0.011 -0.052 0.093 RESID 80 (R): -0.743 -0.288 -0.195 -0.210 -1.204 0.001 RESID 81 (A): 6.542 -0.027 0.060 -0.520 -1.173 -0.131 RESID 82 (G): -0.423 ----- 0.216 -0.477 ----- 0.097 RESID 83 (R): 0.318 -0.284 1.731 1.455 -0.770 0.591 RESID 84 (S): -0.085 ----- 0.934 -0.796 -0.763 -0.462 RESID 85 (I): 6.959 ----- 1.882 0.670 -3.337 0.152 RESID 86 (V): 1.507 0.177 0.620 0.119 -1.858 0.154 RESID 87 (Y): 3.255 -0.654 -2.248 0.297 1.247 0.030 RESID 88 (S): -3.470 0.453 1.587 -0.143 0.425 -0.529 RESID 89 (L): -2.326 0.717 1.067 -0.322 -0.763 0.510 RESID 90 (Y): -3.278 0.452 ----- 0.726 ----- -0.429 RESID 93 (H): ----- ----- 0.489 ----- ----- ----- RESID 94 (V): 1.842 -0.184 0.002 0.782 -0.032 0.292 RESID 95 (A): -1.727 -0.124 -1.151 0.391 -0.003 -1.019 RESID 96 (Q): -4.553 0.044 -0.279 0.182 -0.762 -0.424 RESID 97 (L): -0.537 -0.155 -0.614 1.168 -0.869 0.307 RESID 98 (L): -1.771 0.006 -0.659 -0.566 0.709 -0.456 RESID 99 (D): -1.203 -0.188 0.420 0.562 -0.007 0.130 RESID 100 (E): -1.907 0.118 0.762 -0.793 -0.232 0.432 RESID 101 (A): -0.851 -0.159 0.311 0.374 -0.886 0.293 RESID 102 (I): 1.132 -0.110 0.010 0.304 1.052 0.014 RESID 103 (Y): 1.354 0.405 1.359 -0.152 0.637 0.239 RESID 104 (H): -1.236 0.061 -1.841 1.239 -0.847 0.312 RESID 105 (S): -1.546 ----- 1.124 0.133 0.248 -0.478 RESID 106 (E): -0.556 -0.027 -1.258 -1.203 -0.604 0.486 RESID 107 (H): -1.207 0.060 -0.635 -0.411 -1.932 -0.346 RESID 108 (L): 0.651 -0.552 2.974 1.739 -1.483 -0.338 RESID 109 (H): -5.953 -0.777 0.136 1.681 -1.471 -0.127 RESID 110 (L): -4.049 0.172 0.151 -0.067 -0.115 -0.742 RESID 111 (G): 1.148 ----- -0.022 0.855 ----- 0.068 RESID 112 (L): 0.097 -0.310 1.114 1.307 -1.545 0.109 RESID 113 (S): -3.650 -0.056 -0.586 0.494 -0.677 -0.290 RESID 114 (D): -1.414 -0.315 -0.102 -0.516 0.472 -0.435 RESID 115 (R): 2.455 -0.396 1.478 0.142 -2.140 0.374 RESID 116 (H): 1.649 ----- ----- -2.904 -0.665 -0.082 RESID 117 (P): ----- 0.627 0.258 -0.276 0.492 ----- RESID 118 (S): 1.968 0.172 0.274 -0.126 -0.236 0.762 RESID 119 (A): -1.142 -0.111 0.836 0.190 -0.263 -0.120 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 107 Average Difference: 0.419 +/- 2.856 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 108 Average Difference: 0.000 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 108 Average Difference: -0.075 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 114 Average Difference: 0.081 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 101 Average Difference: 0.085 +/- 1.219 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 107 Average Difference: 0.065 +/- 0.405 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 176.213 -1.037 RESID 3 (H): CA 55.900 55.900 56.306 -0.406 RESID 3 (H): CB 30.029 30.029 30.080 -0.051 RESID 4 (G): N 110.613 110.613 107.826 2.787 RESID 4 (G): C 174.068 174.068 173.502 0.566 RESID 4 (G): CA 45.141 45.141 44.267 0.874 RESID 4 (G): H 8.500 8.500 8.111 0.389 RESID 5 (V): N 119.318 119.318 117.600 1.718 RESID 5 (V): HA 4.128 4.128 3.843 0.285 RESID 5 (V): C 176.361 176.361 174.254 2.107 RESID 5 (V): CA 61.987 61.987 63.251 -1.264 RESID 5 (V): CB 32.635 32.635 31.945 0.690 RESID 5 (V): H 8.094 8.094 8.176 -0.082 RESID 6 (E): N 124.369 124.369 125.595 -1.226 RESID 6 (E): HA 4.288 4.288 4.519 -0.231 RESID 6 (E): C 177.012 177.012 176.786 0.226 RESID 6 (E): CA 56.699 56.699 55.658 1.041 RESID 6 (E): CB 30.029 30.029 30.766 -0.737 RESID 6 (E): H 8.545 8.545 8.391 0.154 RESID 7 (G): N 109.747 109.747 114.231 -4.484 RESID 7 (G): C 174.117 174.117 175.277 -1.160 RESID 7 (G): CA 45.568 45.568 45.076 0.492 RESID 7 (G): H 8.352 8.352 8.645 -0.293 RESID 8 (R): N 120.059 120.059 120.522 -0.463 RESID 8 (R): HA 4.342 4.342 4.101 0.241 RESID 8 (R): C 176.016 176.016 175.326 0.690 RESID 8 (R): CA 55.833 55.833 57.664 -1.831 RESID 8 (R): CB 30.444 30.444 30.633 -0.189 RESID 8 (R): H 8.084 8.084 8.422 -0.338 RESID 9 (N): N 119.379 119.379 116.368 3.011 RESID 9 (N): HA 4.332 4.332 4.744 -0.412 RESID 9 (N): C 174.667 174.667 173.961 0.706 RESID 9 (N): CA 53.441 53.441 53.024 0.417 RESID 9 (N): CB 38.480 38.480 39.731 -1.251 RESID 9 (N): H 8.411 8.411 7.861 0.550 RESID 10 (R): N 121.700 121.700 121.008 0.692 RESID 10 (R): HA 4.649 4.649 4.582 0.067 RESID 10 (R): CA 53.147 53.147 55.699 -2.552 RESID 10 (R): CB 30.197 30.197 30.770 -0.573 RESID 10 (R): H 8.138 8.138 8.562 -0.424 RESID 11 (P): HA 4.443 4.443 4.630 -0.187 RESID 11 (P): C 176.815 176.815 175.867 0.948 RESID 11 (P): CA 63.177 63.177 62.879 0.298 RESID 11 (P): CB 31.820 31.820 32.462 -0.642 RESID 12 (S): N 116.291 116.291 117.559 -1.268 RESID 12 (S): HA 4.418 4.418 4.576 -0.158 RESID 12 (S): C 173.702 173.702 173.466 0.236 RESID 12 (S): CA 58.031 58.031 57.830 0.201 RESID 12 (S): CB 64.032 64.032 63.685 0.347 RESID 12 (S): H 8.325 8.325 8.355 -0.030 RESID 13 (A): N 126.862 126.862 125.563 1.299 RESID 13 (A): HA 4.388 4.388 4.457 -0.069 RESID 13 (A): CA 50.458 50.458 51.044 -0.586 RESID 13 (A): CB 18.257 18.257 19.452 -1.195 RESID 13 (A): H 8.166 8.166 8.210 -0.044 RESID 14 (P): C 176.368 176.368 175.928 0.440 RESID 14 (P): CA 62.937 62.937 63.077 -0.140 RESID 14 (P): CB 32.022 32.022 31.194 0.828 RESID 15 (L): N 120.969 120.969 126.289 -5.320 RESID 15 (L): HA 4.258 4.258 4.436 -0.178 RESID 15 (L): C 176.124 176.124 177.116 -0.992 RESID 15 (L): CA 54.527 54.527 54.618 -0.091 RESID 15 (L): CB 43.418 43.418 42.334 1.084 RESID 15 (L): H 7.875 7.875 8.244 -0.369 RESID 16 (D): N 121.780 121.780 124.488 -2.708 RESID 16 (D): HA 4.593 4.593 4.631 -0.038 RESID 16 (D): C 176.208 176.208 177.802 -1.594 RESID 16 (D): CA 52.468 52.468 56.483 -4.015 RESID 16 (D): CB 41.629 41.629 41.030 0.599 RESID 16 (D): H 7.850 7.850 8.893 -1.043 RESID 17 (S): N 114.435 114.435 115.406 -0.971 RESID 17 (S): HA 4.120 4.120 4.126 -0.006 RESID 17 (S): C 177.207 177.207 176.445 0.762 RESID 17 (S): CA 62.322 62.322 61.326 0.996 RESID 17 (S): H 8.658 8.658 8.549 0.109 RESID 18 (Q): N 122.403 122.403 118.652 3.751 RESID 18 (Q): HA 4.197 4.197 4.121 0.076 RESID 18 (Q): C 178.715 178.715 178.111 0.604 RESID 18 (Q): CA 58.113 58.113 58.654 -0.541 RESID 18 (Q): CB 28.040 28.040 27.953 0.087 RESID 18 (Q): H 8.140 8.140 8.705 -0.565 RESID 19 (A): N 124.743 124.743 122.510 2.233 RESID 19 (A): HA 4.176 4.176 3.964 0.212 RESID 19 (A): C 180.616 180.616 179.520 1.096 RESID 19 (A): CA 54.605 54.605 54.920 -0.315 RESID 19 (A): CB 19.028 19.028 17.893 1.135 RESID 19 (A): H 8.455 8.455 7.653 0.802 RESID 20 (A): N 119.089 119.089 120.560 -1.471 RESID 20 (A): HA 4.179 4.179 3.958 0.221 RESID 20 (A): C 179.239 179.239 179.433 -0.194 RESID 20 (A): CA 55.271 55.271 54.901 0.370 RESID 20 (A): CB 18.192 18.192 18.265 -0.073 RESID 20 (A): H 8.993 8.993 7.875 1.118 RESID 21 (A): N 119.226 119.226 120.938 -1.712 RESID 21 (A): HA 4.060 4.060 3.882 0.178 RESID 21 (A): C 180.230 180.230 179.977 0.253 RESID 21 (A): CA 55.143 55.143 55.175 -0.032 RESID 21 (A): CB 18.028 18.028 17.980 0.049 RESID 21 (A): H 7.724 7.724 7.864 -0.140 RESID 22 (Q): N 119.310 119.310 117.909 1.401 RESID 22 (Q): HA 4.129 4.129 4.017 0.112 RESID 22 (Q): C 179.319 179.319 178.739 0.580 RESID 22 (Q): CA 58.762 58.762 58.784 -0.022 RESID 22 (Q): CB 28.029 28.029 28.349 -0.320 RESID 22 (Q): H 7.638 7.638 8.511 -0.873 RESID 23 (V): N 121.565 121.565 119.864 1.701 RESID 23 (V): HA 3.966 3.966 3.635 0.331 RESID 23 (V): C 178.026 178.026 177.820 0.206 RESID 23 (V): CA 66.142 66.142 66.100 0.042 RESID 23 (V): CB 30.966 30.966 30.976 -0.010 RESID 23 (V): H 8.442 8.442 8.176 0.266 RESID 24 (A): N 121.400 121.400 122.687 -1.287 RESID 24 (A): HA 4.096 4.096 3.925 0.171 RESID 24 (A): C 178.758 178.758 179.586 -0.828 RESID 24 (A): CA 55.915 55.915 55.376 0.539 RESID 24 (A): CB 16.650 16.650 18.233 -1.583 RESID 24 (A): H 8.495 8.495 8.557 -0.062 RESID 25 (S): N 112.138 112.138 114.565 -2.427 RESID 25 (S): HA 4.093 4.093 4.016 0.077 RESID 25 (S): C 177.271 177.271 176.737 0.534 RESID 25 (S): CA 62.166 62.166 62.747 -0.581 RESID 25 (S): CB 63.032 63.032 62.947 0.085 RESID 25 (S): H 7.936 7.936 8.473 -0.537 RESID 26 (T): N 119.701 119.701 117.682 2.019 RESID 26 (T): HA 4.380 4.380 4.012 0.368 RESID 26 (T): C 175.456 175.456 176.373 -0.917 RESID 26 (T): CA 67.129 67.129 66.085 1.044 RESID 26 (T): CB 68.800 68.800 68.775 0.025 RESID 26 (T): H 7.775 7.775 7.687 0.088 RESID 27 (L): N 119.270 119.270 120.967 -1.697 RESID 27 (L): HA 3.563 3.563 3.955 -0.392 RESID 27 (L): C 178.390 178.390 179.196 -0.806 RESID 27 (L): CA 57.669 57.669 57.341 0.328 RESID 27 (L): CB 42.030 42.030 41.619 0.411 RESID 27 (L): H 8.006 8.006 8.175 -0.169 RESID 28 (Q): N 115.843 115.843 119.386 -3.543 RESID 28 (Q): HA 3.804 3.804 4.065 -0.261 RESID 28 (Q): C 178.657 178.657 178.027 0.630 RESID 28 (Q): CA 58.712 58.712 58.463 0.249 RESID 28 (Q): CB 28.029 28.029 28.447 -0.418 RESID 28 (Q): H 8.485 8.485 8.092 0.393 RESID 29 (A): N 118.779 118.779 122.930 -4.151 RESID 29 (A): HA 4.008 4.008 3.981 0.027 RESID 29 (A): C 178.259 178.259 180.015 -1.756 RESID 29 (A): CA 53.962 53.962 54.972 -1.010 RESID 29 (A): CB 18.738 18.738 18.596 0.142 RESID 29 (A): H 7.432 7.432 7.793 -0.361 RESID 30 (L): N 113.442 113.442 117.774 -4.332 RESID 30 (L): HA 3.996 3.996 3.916 0.080 RESID 30 (L): C 175.924 175.924 177.093 -1.169 RESID 30 (L): CA 55.564 55.564 57.562 -1.998 RESID 30 (L): CB 42.266 42.266 41.239 1.027 RESID 30 (L): H 7.311 7.311 8.028 -0.717 RESID 31 (A): N 119.563 119.563 118.498 1.065 RESID 31 (A): HA 4.172 4.172 4.175 -0.003 RESID 31 (A): C 176.316 176.316 176.332 -0.016 RESID 31 (A): CA 51.656 51.656 53.198 -1.542 RESID 31 (A): CB 18.077 18.077 19.163 -1.086 RESID 31 (A): H 7.223 7.223 7.189 0.034 RESID 32 (T): N 114.613 114.613 107.933 6.680 RESID 32 (T): HA 4.950 4.950 4.076 0.874 RESID 32 (T): CA 58.129 58.129 61.434 -3.305 RESID 32 (T): CB 69.098 69.098 67.892 1.206 RESID 32 (T): H 8.399 8.399 8.193 0.206 RESID 33 (P): HA 4.438 4.438 4.150 0.288 RESID 33 (P): C 178.207 178.207 178.686 -0.479 RESID 33 (P): CA 66.905 66.905 66.021 0.884 RESID 33 (P): CB 31.264 31.264 31.262 0.002 RESID 34 (S): N 110.767 110.767 113.942 -3.175 RESID 34 (S): HA 4.026 4.026 4.228 -0.202 RESID 34 (S): C 176.742 176.742 176.708 0.034 RESID 34 (S): CA 61.782 61.782 61.769 0.013 RESID 34 (S): CB 62.432 62.432 62.384 0.048 RESID 34 (S): H 8.407 8.407 8.298 0.109 RESID 35 (R): N 120.135 120.135 121.660 -1.525 RESID 35 (R): HA 4.054 4.054 4.127 -0.073 RESID 35 (R): C 178.283 178.283 178.795 -0.512 RESID 35 (R): CA 60.532 60.532 58.808 1.724 RESID 35 (R): CB 28.953 28.953 29.554 -0.601 RESID 35 (R): H 7.341 7.341 8.210 -0.869 RESID 36 (L): N 118.454 118.454 121.517 -3.063 RESID 36 (L): HA 4.054 4.054 3.945 0.109 RESID 36 (L): C 180.643 180.643 179.182 1.461 RESID 36 (L): CA 57.809 57.809 58.608 -0.799 RESID 36 (L): CB 41.778 41.778 41.963 -0.185 RESID 36 (L): H 8.226 8.226 8.365 -0.139 RESID 37 (M): N 121.073 121.073 119.221 1.852 RESID 37 (M): HA 3.928 3.928 4.071 -0.143 RESID 37 (M): C 177.671 177.671 178.424 -0.753 RESID 37 (M): CA 60.613 60.613 58.345 2.268 RESID 37 (M): CB 33.128 33.128 32.255 0.873 RESID 37 (M): H 8.447 8.447 8.188 0.259 RESID 38 (I): N 118.239 118.239 119.271 -1.032 RESID 38 (I): HA 3.440 3.440 3.618 -0.178 RESID 38 (I): C 177.092 177.092 178.024 -0.932 RESID 38 (I): CA 65.675 65.675 65.370 0.305 RESID 38 (I): CB 38.255 38.255 37.752 0.503 RESID 38 (I): H 7.763 7.763 7.881 -0.118 RESID 39 (L): N 116.073 116.073 119.999 -3.926 RESID 39 (L): HA 3.826 3.826 3.890 -0.064 RESID 39 (L): C 178.941 178.941 179.194 -0.253 RESID 39 (L): CA 58.031 58.031 58.290 -0.259 RESID 39 (L): CB 41.780 41.780 41.344 0.436 RESID 39 (L): H 8.538 8.538 8.568 -0.030 RESID 40 (T): N 106.678 106.678 115.401 -8.723 RESID 40 (T): HA 3.932 3.932 3.907 0.025 RESID 40 (T): C 177.747 177.747 176.612 1.135 RESID 40 (T): CA 65.536 65.536 66.922 -1.386 RESID 40 (T): CB 68.360 68.360 68.344 0.016 RESID 40 (T): H 8.086 8.086 8.519 -0.433 RESID 41 (Q): N 122.344 122.344 121.525 0.819 RESID 41 (Q): HA 4.006 4.006 4.068 -0.062 RESID 41 (Q): C 178.348 178.348 178.343 0.005 RESID 41 (Q): CA 57.925 57.925 58.829 -0.904 RESID 41 (Q): CB 27.520 27.520 28.013 -0.493 RESID 41 (Q): H 7.593 7.593 7.690 -0.097 RESID 42 (L): N 116.302 116.302 120.359 -4.057 RESID 42 (L): C 178.418 178.418 179.694 -1.276 RESID 42 (L): CA 55.531 55.531 57.142 -1.611 RESID 42 (L): CB 41.349 41.349 41.761 -0.412 RESID 42 (L): H 7.570 7.570 7.608 -0.038 RESID 43 (R): N 119.954 119.954 118.492 1.462 RESID 43 (R): HA 3.915 3.915 3.888 0.027 RESID 43 (R): C 177.205 177.205 178.133 -0.928 RESID 43 (R): CA 58.704 58.704 59.467 -0.763 RESID 43 (R): CB 29.443 29.443 30.040 -0.597 RESID 43 (R): H 7.612 7.612 8.096 -0.484 RESID 44 (N): N 114.682 114.682 116.662 -1.980 RESID 44 (N): HA 4.760 4.760 4.571 0.189 RESID 44 (N): C 174.507 174.507 175.322 -0.815 RESID 44 (N): CA 53.953 53.953 54.387 -0.434 RESID 44 (N): CB 39.030 39.030 39.292 -0.262 RESID 44 (N): H 7.567 7.567 7.718 -0.151 RESID 45 (G): N 109.113 109.113 106.379 2.734 RESID 45 (G): CA 44.268 44.268 44.471 -0.203 RESID 45 (G): H 7.361 7.361 7.653 -0.292 RESID 46 (P): C 178.412 178.412 176.268 2.144 RESID 46 (P): CA 62.580 62.580 62.856 -0.276 RESID 46 (P): CB 33.129 33.129 31.989 1.140 RESID 47 (L): N 120.363 120.363 120.462 -0.099 RESID 47 (L): HA 5.031 5.031 4.721 0.310 RESID 47 (L): CA 52.550 52.550 52.334 0.216 RESID 47 (L): CB 48.210 48.210 41.337 6.873 RESID 47 (L): H 8.252 8.252 8.157 0.095 RESID 48 (P): C 177.313 177.313 178.401 -1.088 RESID 48 (P): CA 61.835 61.835 62.201 -0.366 RESID 48 (P): CB 32.383 32.383 32.446 -0.063 RESID 49 (V): N 119.384 119.384 123.684 -4.300 RESID 49 (V): HA 3.607 3.607 3.721 -0.114 RESID 49 (V): C 176.710 176.710 178.069 -1.359 RESID 49 (V): CA 66.188 66.188 66.970 -0.782 RESID 49 (V): CB 31.581 31.581 31.586 -0.005 RESID 49 (V): H 9.074 9.074 8.875 0.199 RESID 50 (T): N 111.293 111.293 115.936 -4.643 RESID 50 (T): HA 4.181 4.181 3.961 0.220 RESID 50 (T): C 176.717 176.717 175.786 0.931 RESID 50 (T): CA 65.063 65.063 67.708 -2.645 RESID 50 (T): CB 68.032 68.032 68.375 -0.343 RESID 50 (T): H 7.848 7.848 8.196 -0.348 RESID 51 (D): N 120.138 120.138 121.167 -1.029 RESID 51 (D): HA 4.205 4.205 4.454 -0.249 RESID 51 (D): C 174.723 174.723 178.428 -3.705 RESID 51 (D): CA 56.781 56.781 56.778 0.003 RESID 51 (D): CB 41.111 41.111 40.415 0.696 RESID 51 (D): H 7.108 7.108 8.269 -1.161 RESID 52 (L): N 121.089 121.089 120.647 0.442 RESID 52 (L): HA 3.985 3.985 4.037 -0.052 RESID 52 (L): C 177.089 177.089 178.589 -1.500 RESID 52 (L): CA 58.161 58.161 57.938 0.223 RESID 52 (L): CB 41.780 41.780 41.151 0.629 RESID 52 (L): H 7.943 7.943 8.023 -0.080 RESID 53 (A): N 119.237 119.237 121.188 -1.951 RESID 53 (A): HA 3.872 3.872 4.008 -0.136 RESID 53 (A): C 179.466 179.466 179.756 -0.290 RESID 53 (A): CA 55.663 55.663 54.972 0.691 RESID 53 (A): CB 17.619 17.619 18.326 -0.707 RESID 53 (A): H 8.480 8.480 8.389 0.091 RESID 54 (E): N 115.655 115.655 116.305 -0.650 RESID 54 (E): HA 4.054 4.054 4.127 -0.073 RESID 54 (E): C 179.073 179.073 177.997 1.076 RESID 54 (E): CA 58.827 58.827 58.382 0.445 RESID 54 (E): CB 29.400 29.400 29.563 -0.163 RESID 54 (E): H 7.705 7.705 7.993 -0.288 RESID 55 (A): N 120.276 120.276 120.904 -0.628 RESID 55 (A): HA 4.137 4.137 4.166 -0.029 RESID 55 (A): C 179.771 179.771 178.106 1.665 RESID 55 (A): CA 54.661 54.661 54.447 0.214 RESID 55 (A): CB 18.235 18.235 19.560 -1.325 RESID 55 (A): H 7.928 7.928 7.726 0.202 RESID 56 (I): N 107.195 107.195 113.580 -6.385 RESID 56 (I): C 176.053 176.053 176.940 -0.887 RESID 56 (I): CA 60.551 60.551 61.566 -1.015 RESID 56 (I): CB 38.497 38.497 38.915 -0.418 RESID 56 (I): H 7.507 7.507 7.542 -0.035 RESID 57 (G): N 111.108 111.108 112.037 -0.929 RESID 57 (G): C 174.421 174.421 175.387 -0.966 RESID 57 (G): CA 46.960 46.960 46.410 0.549 RESID 57 (G): H 7.757 7.757 7.867 -0.110 RESID 58 (M): N 118.089 118.089 117.117 0.972 RESID 58 (M): HA 3.933 3.933 4.060 -0.127 RESID 58 (M): C 174.157 174.157 174.511 -0.354 RESID 58 (M): CA 54.091 54.091 56.544 -2.453 RESID 58 (M): CB 38.062 38.062 31.645 6.417 RESID 58 (M): H 7.659 7.659 7.315 0.344 RESID 59 (E): N 121.656 121.656 117.016 4.640 RESID 59 (E): HA 4.340 4.340 4.528 -0.188 RESID 59 (E): C 178.355 178.355 176.006 2.349 RESID 59 (E): CA 56.643 56.643 55.772 0.871 RESID 59 (E): CB 30.029 30.029 29.970 0.059 RESID 59 (E): H 8.523 8.523 8.073 0.450 RESID 60 (Q): N 123.686 123.686 120.466 3.220 RESID 60 (Q): HA 4.214 4.214 3.915 0.299 RESID 60 (Q): C 177.961 177.961 177.453 0.508 RESID 60 (Q): CA 60.616 60.616 58.985 1.631 RESID 60 (Q): CB 29.015 29.015 28.340 0.675 RESID 60 (Q): H 9.009 9.009 8.786 0.223 RESID 61 (S): N 115.101 115.101 115.688 -0.587 RESID 61 (S): C 176.801 176.801 175.697 1.104 RESID 61 (S): CA 61.213 61.213 61.216 -0.003 RESID 61 (S): H 8.964 8.964 8.237 0.727 RESID 62 (A): N 126.069 126.069 124.209 1.860 RESID 62 (A): HA 4.351 4.351 3.912 0.439 RESID 62 (A): C 180.635 180.635 179.232 1.403 RESID 62 (A): CA 54.258 54.258 54.735 -0.477 RESID 62 (A): CB 18.623 18.623 17.976 0.647 RESID 62 (A): H 7.103 7.103 7.798 -0.695 RESID 63 (V): N 119.252 119.252 119.150 0.102 RESID 63 (V): C 177.842 177.842 177.914 -0.072 RESID 63 (V): CA 66.798 66.798 66.210 0.588 RESID 63 (V): CB 31.264 31.264 30.978 0.286 RESID 63 (V): H 7.971 7.971 7.815 0.156 RESID 64 (S): N 115.494 115.494 115.638 -0.144 RESID 64 (S): HA 4.034 4.034 3.958 0.076 RESID 64 (S): C 176.835 176.835 176.800 0.035 RESID 64 (S): CA 62.400 62.400 61.803 0.597 RESID 64 (S): CB 62.752 62.752 63.111 -0.359 RESID 64 (S): H 8.743 8.743 8.227 0.516 RESID 65 (H): N 120.010 120.010 120.238 -0.228 RESID 65 (H): HA 4.360 4.360 4.283 0.077 RESID 65 (H): C 177.731 177.731 177.990 -0.259 RESID 65 (H): CA 59.998 59.998 58.646 1.352 RESID 65 (H): CB 29.934 29.934 29.221 0.713 RESID 65 (H): H 7.804 7.804 8.237 -0.433 RESID 66 (Q): N 115.590 115.590 119.237 -3.647 RESID 66 (Q): HA 4.035 4.035 4.018 0.017 RESID 66 (Q): C 179.055 179.055 178.534 0.521 RESID 66 (Q): CA 57.530 57.530 58.812 -1.282 RESID 66 (Q): H 7.751 7.751 8.012 -0.261 RESID 67 (L): N 118.746 118.746 121.406 -2.660 RESID 67 (L): HA 3.947 3.947 3.921 0.026 RESID 67 (L): C 178.334 178.334 178.468 -0.134 RESID 67 (L): CA 57.846 57.846 58.259 -0.413 RESID 67 (L): CB 41.103 41.103 41.718 -0.615 RESID 67 (L): H 8.648 8.648 8.563 0.085 RESID 68 (R): N 119.610 119.610 119.061 0.549 RESID 68 (R): HA 3.943 3.943 3.935 0.008 RESID 68 (R): C 178.807 178.807 178.939 -0.132 RESID 68 (R): CA 59.377 59.377 59.843 -0.466 RESID 68 (R): CB 29.475 29.475 30.082 -0.607 RESID 68 (R): H 7.607 7.607 8.105 -0.498 RESID 69 (V): N 119.719 119.719 120.682 -0.963 RESID 69 (V): HA 3.633 3.633 3.799 -0.166 RESID 69 (V): C 178.690 178.690 178.220 0.470 RESID 69 (V): CA 66.454 66.454 66.395 0.059 RESID 69 (V): CB 31.779 31.779 31.907 -0.129 RESID 69 (V): H 7.259 7.259 7.732 -0.473 RESID 70 (L): N 117.532 117.532 119.024 -1.492 RESID 70 (L): HA 3.948 3.948 3.918 0.030 RESID 70 (L): C 179.144 179.144 178.912 0.232 RESID 70 (L): CA 57.750 57.750 57.979 -0.229 RESID 70 (L): CB 41.860 41.860 41.391 0.470 RESID 70 (L): H 8.375 8.375 8.345 0.030 RESID 71 (R): N 122.498 122.498 119.679 2.819 RESID 71 (R): HA 3.931 3.931 4.001 -0.070 RESID 71 (R): C 180.499 180.499 178.631 1.868 RESID 71 (R): CA 58.777 58.777 59.477 -0.700 RESID 71 (R): CB 30.155 30.155 30.102 0.053 RESID 71 (R): H 8.822 8.822 8.602 0.220 RESID 72 (N): N 121.816 121.816 118.183 3.633 RESID 72 (N): C 177.170 177.170 177.418 -0.248 RESID 72 (N): CA 55.777 55.777 55.703 0.074 RESID 72 (N): CB 37.734 37.734 38.224 -0.490 RESID 72 (N): H 8.144 8.144 7.877 0.267 RESID 73 (L): N 117.044 117.044 118.672 -1.628 RESID 73 (L): HA 4.345 4.345 4.191 0.154 RESID 73 (L): C 176.984 176.984 178.241 -1.257 RESID 73 (L): CA 55.125 55.125 56.588 -1.463 RESID 73 (L): CB 43.269 43.269 42.178 1.091 RESID 73 (L): H 7.804 7.804 7.712 0.092 RESID 74 (G): N 106.621 106.621 104.173 2.448 RESID 74 (G): C 173.266 173.266 174.938 -1.672 RESID 74 (G): CA 46.022 46.022 44.944 1.078 RESID 74 (G): H 7.851 7.851 8.187 -0.336 RESID 75 (L): N 114.582 114.582 119.529 -4.947 RESID 75 (L): C 177.562 177.562 176.568 0.994 RESID 75 (L): CA 56.031 56.031 55.871 0.160 RESID 75 (L): CB 44.444 44.444 42.722 1.722 RESID 75 (L): H 7.808 7.808 8.161 -0.353 RESID 76 (V): N 110.980 110.980 112.160 -1.180 RESID 76 (V): HA 4.527 4.527 4.662 -0.135 RESID 76 (V): C 173.922 173.922 174.378 -0.456 RESID 76 (V): CA 57.943 57.943 60.456 -2.514 RESID 76 (V): CB 36.029 36.029 35.828 0.201 RESID 76 (V): H 7.079 7.079 7.375 -0.296 RESID 77 (V): N 118.619 118.619 121.614 -2.995 RESID 77 (V): HA 5.302 5.302 4.432 0.870 RESID 77 (V): C 174.041 174.041 174.743 -0.702 RESID 77 (V): CA 59.999 59.999 61.232 -1.233 RESID 77 (V): H 9.024 9.024 9.239 -0.215 RESID 78 (G): N 109.451 109.451 111.444 -1.993 RESID 78 (G): C 172.225 172.225 173.065 -0.840 RESID 78 (G): CA 44.462 44.462 43.837 0.625 RESID 78 (G): H 8.265 8.265 8.491 -0.226 RESID 79 (D): N 122.826 122.826 124.411 -1.585 RESID 79 (D): HA 4.746 4.746 4.812 -0.066 RESID 79 (D): C 174.817 174.817 175.082 -0.265 RESID 79 (D): CA 53.111 53.111 52.740 0.371 RESID 79 (D): CB 43.655 43.655 42.526 1.129 RESID 79 (D): H 8.479 8.479 8.605 -0.126 RESID 80 (R): N 122.613 122.613 125.873 -3.260 RESID 80 (R): HA 4.412 4.412 4.093 0.319 RESID 80 (R): C 175.546 175.546 174.888 0.658 RESID 80 (R): CA 56.318 56.318 56.514 -0.196 RESID 80 (R): CB 30.376 30.376 30.596 -0.220 RESID 80 (R): H 8.580 8.580 8.674 -0.094 RESID 81 (A): N 129.263 129.263 128.967 0.296 RESID 81 (A): HA 4.452 4.452 4.654 -0.202 RESID 81 (A): C 177.126 177.126 177.629 -0.503 RESID 81 (A): CA 51.620 51.620 50.791 0.829 RESID 81 (A): CB 19.260 19.260 21.505 -2.245 RESID 81 (A): H 8.396 8.396 8.164 0.232 RESID 82 (G): N 112.739 112.739 108.948 3.791 RESID 82 (G): C 174.856 174.856 175.654 -0.798 RESID 82 (G): CA 46.392 46.392 47.026 -0.634 RESID 82 (G): H 8.641 8.641 8.784 -0.143 RESID 83 (R): N 124.780 124.780 119.268 5.512 RESID 83 (R): HA 4.323 4.323 4.309 0.014 RESID 83 (R): C 176.339 176.339 176.081 0.258 RESID 83 (R): CA 56.690 56.690 57.218 -0.528 RESID 83 (R): CB 30.221 30.221 30.989 -0.768 RESID 83 (R): H 8.728 8.728 8.272 0.456 RESID 84 (S): N 114.678 114.678 109.215 5.463 RESID 84 (S): C 172.869 172.869 171.963 0.906 RESID 84 (S): CA 56.834 56.834 57.468 -0.634 RESID 84 (S): CB 65.191 65.191 65.013 0.178 RESID 84 (S): H 7.821 7.821 7.413 0.408 RESID 85 (I): N 122.996 122.996 122.202 0.794 RESID 85 (I): C 175.521 175.521 174.418 1.103 RESID 85 (I): CA 60.235 60.235 59.593 0.642 RESID 85 (I): CB 38.136 38.136 38.983 -0.846 RESID 85 (I): H 8.232 8.232 8.258 -0.026 RESID 86 (V): N 121.845 121.845 129.690 -7.845 RESID 86 (V): HA 4.310 4.310 4.140 0.170 RESID 86 (V): C 174.818 174.818 174.299 0.519 RESID 86 (V): CA 59.738 59.738 60.569 -0.831 RESID 86 (V): CB 34.221 34.221 34.484 -0.263 RESID 86 (V): H 8.495 8.495 8.365 0.130 RESID 87 (Y): N 125.020 125.020 127.139 -2.119 RESID 87 (Y): HA 4.319 4.319 5.097 -0.778 RESID 87 (Y): C 173.808 173.808 175.348 -1.540 RESID 87 (Y): CA 57.465 57.465 57.222 0.243 RESID 87 (Y): CB 41.480 41.480 40.657 0.823 RESID 87 (Y): H 8.488 8.488 8.667 -0.179 RESID 88 (S): N 110.681 110.681 115.369 -4.688 RESID 88 (S): HA 5.414 5.414 4.806 0.608 RESID 88 (S): C 174.693 174.693 172.751 1.942 RESID 88 (S): CA 56.113 56.113 55.865 0.248 RESID 88 (S): CB 66.309 66.309 65.979 0.330 RESID 88 (S): H 8.718 8.718 9.024 -0.306 RESID 89 (L): N 119.612 119.612 124.161 -4.549 RESID 89 (L): HA 4.927 4.927 4.275 0.652 RESID 89 (L): C 179.031 179.031 177.768 1.263 RESID 89 (L): CA 55.325 55.325 55.563 -0.238 RESID 89 (L): CB 41.720 41.720 42.404 -0.684 RESID 89 (L): H 9.034 9.034 8.562 0.472 RESID 90 (Y): N 120.540 120.540 124.075 -3.535 RESID 90 (Y): HA 4.622 4.622 4.156 0.466 RESID 90 (Y): CA 61.712 61.712 60.986 0.726 RESID 90 (Y): H 8.075 8.075 8.441 -0.366 RESID 93 (H): C 177.850 177.850 177.464 0.386 RESID 94 (V): N 120.211 120.211 116.044 4.167 RESID 94 (V): HA 3.501 3.501 3.708 -0.207 RESID 94 (V): C 176.785 176.785 177.512 -0.727 RESID 94 (V): CA 66.666 66.666 65.503 1.163 RESID 94 (V): CB 31.637 31.637 30.687 0.950 RESID 94 (V): H 8.164 8.164 8.404 -0.240 RESID 95 (A): N 119.221 119.221 121.810 -2.589 RESID 95 (A): HA 3.790 3.790 3.990 -0.200 RESID 95 (A): C 177.979 177.979 179.790 -1.811 RESID 95 (A): CA 55.479 55.479 55.037 0.442 RESID 95 (A): CB 18.110 18.110 18.123 -0.013 RESID 95 (A): H 6.942 6.942 7.318 -0.376 RESID 96 (Q): N 115.416 115.416 118.733 -3.317 RESID 96 (Q): HA 4.035 4.035 4.021 0.014 RESID 96 (Q): C 177.993 177.993 178.741 -0.748 RESID 96 (Q): CA 58.842 58.842 58.426 0.416 RESID 96 (Q): CB 28.029 28.029 28.314 -0.285 RESID 96 (Q): H 7.795 7.795 8.344 -0.549 RESID 97 (L): N 120.758 120.758 121.285 -0.527 RESID 97 (L): HA 3.849 3.849 4.016 -0.167 RESID 97 (L): C 177.974 177.974 178.818 -0.844 RESID 97 (L): CA 59.282 59.282 58.015 1.267 RESID 97 (L): CB 41.046 41.046 41.781 -0.735 RESID 97 (L): H 8.197 8.197 7.948 0.249 RESID 98 (L): N 117.567 117.567 119.843 -2.276 RESID 98 (L): HA 3.830 3.830 3.939 -0.109 RESID 98 (L): C 178.219 178.219 178.353 -0.134 RESID 98 (L): CA 57.730 57.730 58.132 -0.402 RESID 98 (L): CB 41.862 41.862 41.344 0.518 RESID 98 (L): H 7.660 7.660 8.027 -0.367 RESID 99 (D): N 118.607 118.607 119.892 -1.285 RESID 99 (D): HA 4.109 4.109 4.320 -0.211 RESID 99 (D): C 179.382 179.382 178.934 0.448 RESID 99 (D): CA 58.035 58.035 57.632 0.403 RESID 99 (D): CB 39.839 39.839 39.928 -0.089 RESID 99 (D): H 8.295 8.295 8.437 -0.142 RESID 100 (E): N 117.542 117.542 119.670 -2.128 RESID 100 (E): HA 3.849 3.849 3.921 -0.072 RESID 100 (E): C 179.389 179.389 179.061 0.328 RESID 100 (E): CA 58.023 58.023 58.954 -0.931 RESID 100 (E): CB 29.029 29.029 29.172 -0.143 RESID 100 (E): H 8.334 8.334 8.068 0.266 RESID 101 (A): N 122.890 122.890 123.782 -0.892 RESID 101 (A): HA 3.998 3.998 3.956 0.042 RESID 101 (A): C 180.184 180.184 179.938 0.246 RESID 101 (A): CA 55.520 55.520 55.241 0.279 RESID 101 (A): CB 17.619 17.619 18.372 -0.753 RESID 101 (A): H 8.550 8.550 8.284 0.266 RESID 102 (I): N 119.952 119.952 119.147 0.805 RESID 102 (I): HA 3.589 3.589 3.784 -0.195 RESID 102 (I): C 178.114 178.114 178.220 -0.106 RESID 102 (I): CA 65.376 65.376 65.207 0.169 RESID 102 (I): CB 38.029 38.029 37.019 1.010 RESID 102 (I): H 8.493 8.493 8.439 0.054 RESID 103 (Y): N 120.625 120.625 118.860 1.765 RESID 103 (Y): HA 4.171 4.171 3.741 0.430 RESID 103 (Y): C 179.772 179.772 177.879 1.893 RESID 103 (Y): CA 60.724 60.724 61.208 -0.484 RESID 103 (Y): CB 37.500 37.500 37.566 -0.066 RESID 103 (Y): H 8.520 8.520 8.524 -0.004 RESID 104 (H): N 117.456 117.456 118.457 -1.001 RESID 104 (H): HA 4.425 4.425 4.309 0.116 RESID 104 (H): C 176.377 176.377 177.586 -1.209 RESID 104 (H): CA 60.043 60.043 59.267 0.776 RESID 104 (H): CB 29.029 29.029 29.300 -0.271 RESID 104 (H): H 8.622 8.622 8.859 -0.237 RESID 105 (S): N 113.596 113.596 115.246 -1.650 RESID 105 (S): C 176.712 176.712 176.656 0.056 RESID 105 (S): CA 61.852 61.852 61.590 0.262 RESID 105 (S): CB 63.550 63.550 63.096 0.453 RESID 105 (S): H 7.900 7.900 8.471 -0.571 RESID 106 (E): N 119.022 119.022 120.593 -1.571 RESID 106 (E): HA 4.013 4.013 4.155 -0.142 RESID 106 (E): C 177.902 177.902 178.915 -1.013 RESID 106 (E): CA 58.031 58.031 58.552 -0.521 RESID 106 (E): CB 29.279 29.279 29.493 -0.214 RESID 106 (E): H 8.181 8.181 7.770 0.411 RESID 107 (H): N 116.482 116.482 116.088 0.394 RESID 107 (H): HA 4.407 4.407 4.282 0.125 RESID 107 (H): C 175.575 175.575 176.625 -1.050 RESID 107 (H): CA 57.343 57.343 58.375 -1.032 RESID 107 (H): CB 28.580 28.580 29.968 -1.388 RESID 107 (H): H 7.770 7.770 7.985 -0.215 RESID 108 (L): N 120.346 120.346 116.530 3.816 RESID 108 (L): HA 4.054 4.054 4.536 -0.482 RESID 108 (L): C 177.404 177.404 176.893 0.511 RESID 108 (L): CA 55.991 55.991 55.026 0.966 RESID 108 (L): CB 42.030 42.030 43.263 -1.233 RESID 108 (L): H 7.682 7.682 7.606 0.076 RESID 109 (H): N 117.222 117.222 118.793 -1.571 RESID 109 (H): HA 4.054 4.054 4.260 -0.206 RESID 109 (H): C 174.606 174.606 175.012 -0.406 RESID 109 (H): CA 56.029 56.029 56.509 -0.480 RESID 109 (H): CB 28.517 28.517 28.220 0.297 RESID 109 (H): H 8.030 8.030 8.133 -0.102 RESID 110 (L): N 121.114 121.114 122.012 -0.898 RESID 110 (L): HA 4.298 4.298 4.114 0.184 RESID 110 (L): C 178.028 178.028 177.236 0.792 RESID 110 (L): CA 55.574 55.574 56.114 -0.540 RESID 110 (L): CB 42.076 42.076 42.107 -0.031 RESID 110 (L): H 7.973 7.973 8.067 -0.094 RESID 111 (G): N 108.631 108.631 106.217 2.414 RESID 111 (G): C 174.606 174.606 174.034 0.572 RESID 111 (G): CA 45.580 45.580 43.993 1.587 RESID 111 (G): H 8.255 8.255 7.494 0.761 RESID 112 (L): N 121.022 121.022 119.625 1.397 RESID 112 (L): HA 4.359 4.359 4.105 0.254 RESID 112 (L): C 177.701 177.701 177.146 0.555 RESID 112 (L): CA 55.476 55.476 56.965 -1.490 RESID 112 (L): CB 41.899 41.899 41.578 0.321 RESID 112 (L): H 7.981 7.981 9.168 -1.187 RESID 113 (S): N 115.471 115.471 115.385 0.086 RESID 113 (S): HA 4.432 4.432 4.587 -0.155 RESID 113 (S): C 174.381 174.381 173.342 1.039 RESID 113 (S): CA 58.527 58.527 58.125 0.402 RESID 113 (S): CB 63.593 63.593 64.118 -0.525 RESID 113 (S): H 8.215 8.215 8.347 -0.132 RESID 114 (D): N 121.696 121.696 119.016 2.680 RESID 114 (D): HA 4.427 4.427 4.875 -0.448 RESID 114 (D): C 175.958 175.958 176.423 -0.465 RESID 114 (D): CA 54.213 54.213 53.635 0.578 RESID 114 (D): CB 41.030 41.030 43.258 -2.228 RESID 114 (D): H 8.203 8.203 8.389 -0.186 RESID 115 (R): N 120.088 120.088 119.040 1.048 RESID 115 (R): HA 4.272 4.272 3.650 0.622 RESID 115 (R): C 175.792 175.792 175.397 0.395 RESID 115 (R): CA 55.735 55.735 58.073 -2.338 RESID 115 (R): CB 30.586 30.586 28.628 1.958 RESID 115 (R): H 8.016 8.016 8.770 -0.754 RESID 116 (H): N 120.597 120.597 118.359 2.238 RESID 116 (H): CA 53.697 53.697 54.815 -1.118 RESID 116 (H): CB 29.299 29.299 27.342 1.957 RESID 116 (H): H 8.385 8.385 8.222 0.163 RESID 117 (P): HA 4.482 4.482 4.407 0.075 RESID 117 (P): C 177.090 177.090 176.755 0.335 RESID 117 (P): CA 63.177 63.177 62.985 0.192 RESID 117 (P): CB 31.820 31.820 32.324 -0.504 RESID 118 (S): N 116.220 116.220 117.290 -1.070 RESID 118 (S): HA 4.465 4.465 4.267 0.198 RESID 118 (S): C 174.287 174.287 175.146 -0.859 RESID 118 (S): CA 58.110 58.110 59.653 -1.543 RESID 118 (S): CB 63.750 63.750 63.176 0.574 RESID 118 (S): H 8.487 8.487 8.399 0.088 RESID 119 (A): N 126.082 126.082 123.734 2.348 RESID 119 (A): HA 4.439 4.439 4.349 0.090 RESID 119 (A): C 176.879 176.879 177.478 -0.599 RESID 119 (A): CA 52.449 52.449 52.409 0.040 RESID 119 (A): CB 19.483 19.483 19.291 0.192 RESID 119 (A): H 8.295 8.295 7.794 0.501 N HA C CA CB H RESID 4 (G): 2.787 ----- 0.566 0.874 ----- 0.389 RESID 5 (V): 1.718 0.285 2.107 -1.264 0.690 -0.082 RESID 6 (E): -1.226 -0.231 0.226 1.041 -0.737 0.154 RESID 7 (G): -4.484 ----- -1.160 0.492 ----- -0.293 RESID 8 (R): -0.463 0.241 0.690 -1.831 -0.189 -0.338 RESID 9 (N): 3.011 -0.412 0.706 0.417 -1.251 0.550 RESID 10 (R): 0.692 0.067 ----- -2.552 -0.573 -0.424 RESID 11 (P): ----- -0.187 0.948 0.298 -0.642 ----- RESID 12 (S): -1.268 -0.158 0.236 0.201 0.347 -0.030 RESID 13 (A): 1.299 -0.069 ----- -0.586 -1.195 -0.044 RESID 14 (P): ----- ----- 0.440 -0.140 0.828 ----- RESID 15 (L): -5.320 -0.178 -0.992 -0.091 1.084 -0.369 RESID 16 (D): -2.708 -0.038 -1.594 -4.015 0.599 -1.043 RESID 17 (S): -0.971 -0.006 0.762 0.996 ----- 0.109 RESID 18 (Q): 3.751 0.076 0.604 -0.541 0.087 -0.565 RESID 19 (A): 2.233 0.212 1.096 -0.315 1.135 0.802 RESID 20 (A): -1.471 0.221 -0.194 0.370 -0.073 1.118 RESID 21 (A): -1.712 0.178 0.253 -0.032 0.049 -0.140 RESID 22 (Q): 1.401 0.112 0.580 -0.022 -0.320 -0.873 RESID 23 (V): 1.701 0.331 0.206 0.042 -0.010 0.266 RESID 24 (A): -1.287 0.171 -0.828 0.539 -1.583 -0.062 RESID 25 (S): -2.427 0.077 0.534 -0.581 0.085 -0.537 RESID 26 (T): 2.019 0.368 -0.917 1.044 0.025 0.088 RESID 27 (L): -1.697 -0.392 -0.806 0.328 0.411 -0.169 RESID 28 (Q): -3.543 -0.261 0.630 0.249 -0.418 0.393 RESID 29 (A): -4.151 0.027 -1.756 -1.010 0.142 -0.361 RESID 30 (L): -4.332 0.080 -1.169 -1.998 1.027 -0.717 RESID 31 (A): 1.065 -0.003 -0.016 -1.542 -1.086 0.034 RESID 32 (T): 6.680 0.874 ----- -3.305 1.206 0.206 RESID 33 (P): ----- 0.288 -0.479 0.884 0.002 ----- RESID 34 (S): -3.175 -0.202 0.034 0.013 0.048 0.109 RESID 35 (R): -1.525 -0.073 -0.512 1.724 -0.601 -0.869 RESID 36 (L): -3.063 0.109 1.461 -0.799 -0.185 -0.139 RESID 37 (M): 1.852 -0.143 -0.753 2.268 0.873 0.259 RESID 38 (I): -1.032 -0.178 -0.932 0.305 0.503 -0.118 RESID 39 (L): -3.926 -0.064 -0.253 -0.259 0.436 -0.030 RESID 40 (T): -8.723 0.025 1.135 -1.386 0.016 -0.433 RESID 41 (Q): 0.819 -0.062 0.005 -0.904 -0.493 -0.097 RESID 42 (L): -4.057 ----- -1.276 -1.611 -0.412 -0.038 RESID 43 (R): 1.462 0.027 -0.928 -0.763 -0.597 -0.484 RESID 44 (N): -1.980 0.189 -0.815 -0.434 -0.262 -0.151 RESID 45 (G): 2.734 ----- ----- -0.203 ----- -0.292 RESID 46 (P): ----- ----- 2.144 -0.276 1.140 ----- RESID 47 (L): -0.099 0.310 ----- 0.216 6.873 0.095 RESID 48 (P): ----- ----- -1.088 -0.366 -0.063 ----- RESID 49 (V): -4.300 -0.114 -1.359 -0.782 -0.005 0.199 RESID 50 (T): -4.643 0.220 0.931 -2.645 -0.343 -0.348 RESID 51 (D): -1.029 -0.249 -3.705 0.003 0.696 -1.161 RESID 52 (L): 0.442 -0.052 -1.500 0.223 0.629 -0.080 RESID 53 (A): -1.951 -0.136 -0.290 0.691 -0.707 0.091 RESID 54 (E): -0.650 -0.073 1.076 0.445 -0.163 -0.288 RESID 55 (A): -0.628 -0.029 1.665 0.214 -1.325 0.202 RESID 56 (I): -6.385 ----- -0.887 -1.015 -0.418 -0.035 RESID 57 (G): -0.929 ----- -0.966 0.549 ----- -0.110 RESID 58 (M): 0.972 -0.127 -0.354 -2.453 6.417 0.344 RESID 59 (E): 4.640 -0.188 2.349 0.871 0.059 0.450 RESID 60 (Q): 3.220 0.299 0.508 1.631 0.675 0.223 RESID 61 (S): -0.587 ----- 1.104 -0.003 ----- 0.727 RESID 62 (A): 1.860 0.439 1.403 -0.477 0.647 -0.695 RESID 63 (V): 0.102 ----- -0.072 0.588 0.286 0.156 RESID 64 (S): -0.144 0.076 0.035 0.597 -0.359 0.516 RESID 65 (H): -0.228 0.077 -0.259 1.352 0.713 -0.433 RESID 66 (Q): -3.647 0.017 0.521 -1.282 ----- -0.261 RESID 67 (L): -2.660 0.026 -0.134 -0.413 -0.615 0.085 RESID 68 (R): 0.549 0.008 -0.132 -0.466 -0.607 -0.498 RESID 69 (V): -0.963 -0.166 0.470 0.059 -0.129 -0.473 RESID 70 (L): -1.492 0.030 0.232 -0.229 0.470 0.030 RESID 71 (R): 2.819 -0.070 1.868 -0.700 0.053 0.220 RESID 72 (N): 3.633 ----- -0.248 0.074 -0.490 0.267 RESID 73 (L): -1.628 0.154 -1.257 -1.463 1.091 0.092 RESID 74 (G): 2.448 ----- -1.672 1.078 ----- -0.336 RESID 75 (L): -4.947 ----- 0.994 0.160 1.722 -0.353 RESID 76 (V): -1.180 -0.135 -0.456 -2.514 0.201 -0.296 RESID 77 (V): -2.995 0.870 -0.702 -1.233 ----- -0.215 RESID 78 (G): -1.993 ----- -0.840 0.625 ----- -0.226 RESID 79 (D): -1.585 -0.066 -0.265 0.371 1.129 -0.126 RESID 80 (R): -3.260 0.319 0.658 -0.196 -0.220 -0.094 RESID 81 (A): 0.296 -0.202 -0.503 0.829 -2.245 0.232 RESID 82 (G): 3.791 ----- -0.798 -0.634 ----- -0.143 RESID 83 (R): 5.512 0.014 0.258 -0.528 -0.768 0.456 RESID 84 (S): 5.463 ----- 0.906 -0.634 0.178 0.408 RESID 85 (I): 0.794 ----- 1.103 0.642 -0.846 -0.026 RESID 86 (V): -7.845 0.170 0.519 -0.831 -0.263 0.130 RESID 87 (Y): -2.119 -0.778 -1.540 0.243 0.823 -0.179 RESID 88 (S): -4.688 0.608 1.942 0.248 0.330 -0.306 RESID 89 (L): -4.549 0.652 1.263 -0.238 -0.684 0.472 RESID 90 (Y): -3.535 0.466 ----- 0.726 ----- -0.366 RESID 93 (H): ----- ----- 0.386 ----- ----- ----- RESID 94 (V): 4.167 -0.207 -0.727 1.163 0.950 -0.240 RESID 95 (A): -2.589 -0.200 -1.811 0.442 -0.013 -0.376 RESID 96 (Q): -3.317 0.014 -0.748 0.416 -0.285 -0.549 RESID 97 (L): -0.527 -0.167 -0.844 1.267 -0.735 0.249 RESID 98 (L): -2.276 -0.109 -0.134 -0.402 0.518 -0.367 RESID 99 (D): -1.285 -0.211 0.448 0.403 -0.089 -0.142 RESID 100 (E): -2.128 -0.072 0.328 -0.931 -0.143 0.266 RESID 101 (A): -0.892 0.042 0.246 0.279 -0.753 0.266 RESID 102 (I): 0.805 -0.195 -0.106 0.169 1.010 0.054 RESID 103 (Y): 1.765 0.430 1.893 -0.484 -0.066 -0.004 RESID 104 (H): -1.001 0.116 -1.209 0.776 -0.271 -0.237 RESID 105 (S): -1.650 ----- 0.056 0.262 0.453 -0.571 RESID 106 (E): -1.571 -0.142 -1.013 -0.521 -0.214 0.411 RESID 107 (H): 0.394 0.125 -1.050 -1.032 -1.388 -0.215 RESID 108 (L): 3.816 -0.482 0.511 0.966 -1.233 0.076 RESID 109 (H): -1.571 -0.206 -0.406 -0.480 0.297 -0.102 RESID 110 (L): -0.898 0.184 0.792 -0.540 -0.031 -0.094 RESID 111 (G): 2.414 ----- 0.572 1.587 ----- 0.761 RESID 112 (L): 1.397 0.254 0.555 -1.490 0.321 -1.187 RESID 113 (S): 0.086 -0.155 1.039 0.402 -0.525 -0.132 RESID 114 (D): 2.680 -0.448 -0.465 0.578 -2.228 -0.186 RESID 115 (R): 1.048 0.622 0.395 -2.338 1.958 -0.754 RESID 116 (H): 2.238 ----- ----- -1.118 1.957 0.163 RESID 117 (P): ----- 0.075 0.335 0.192 -0.504 ----- RESID 118 (S): -1.070 0.198 -0.859 -1.543 0.574 0.088 RESID 119 (A): 2.348 0.090 -0.599 0.040 0.192 0.501 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 107 Average Difference: 0.571 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 108 Average Difference: -0.057 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 108 Average Difference: 0.025 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 114 Average Difference: 0.205 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 101 Average Difference: -0.124 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 107 Average Difference: 0.077 +/- 0.402 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 177.426 -2.250 RESID 3 (H): CA 55.900 55.900 58.531 -2.631 RESID 3 (H): CB 30.029 30.029 30.239 -0.211 RESID 4 (G): N 110.613 110.613 107.782 2.831 RESID 4 (G): C 174.068 174.068 175.054 -0.986 RESID 4 (G): CA 45.141 45.141 45.397 -0.256 RESID 4 (G): H 8.500 8.500 8.231 0.269 RESID 5 (V): N 119.318 119.318 119.915 -0.597 RESID 5 (V): HA 4.128 4.128 4.250 -0.122 RESID 5 (V): C 176.361 176.361 174.160 2.201 RESID 5 (V): CA 61.987 61.987 60.739 1.248 RESID 5 (V): CB 32.635 32.635 34.087 -1.452 RESID 5 (V): H 8.094 8.094 7.475 0.619 RESID 6 (E): N 124.369 124.369 125.543 -1.174 RESID 6 (E): HA 4.288 4.288 4.205 0.083 RESID 6 (E): C 177.012 177.012 177.150 -0.138 RESID 6 (E): CA 56.699 56.699 56.804 -0.105 RESID 6 (E): CB 30.029 30.029 30.125 -0.097 RESID 6 (E): H 8.545 8.545 8.499 0.046 RESID 7 (G): N 109.747 109.747 110.470 -0.723 RESID 7 (G): C 174.117 174.117 174.002 0.115 RESID 7 (G): CA 45.568 45.568 44.828 0.740 RESID 7 (G): H 8.352 8.352 8.265 0.087 RESID 8 (R): N 120.059 120.059 120.217 -0.158 RESID 8 (R): HA 4.342 4.342 4.275 0.067 RESID 8 (R): C 176.016 176.016 175.973 0.043 RESID 8 (R): CA 55.833 55.833 56.300 -0.467 RESID 8 (R): CB 30.444 30.444 30.858 -0.414 RESID 8 (R): H 8.084 8.084 8.410 -0.326 RESID 9 (N): N 119.379 119.379 121.698 -2.319 RESID 9 (N): HA 4.332 4.332 4.848 -0.516 RESID 9 (N): C 174.667 174.667 176.198 -1.531 RESID 9 (N): CA 53.441 53.441 53.334 0.107 RESID 9 (N): CB 38.480 38.480 38.773 -0.293 RESID 9 (N): H 8.411 8.411 8.802 -0.391 RESID 10 (R): N 121.700 121.700 120.224 1.476 RESID 10 (R): HA 4.649 4.649 4.391 0.258 RESID 10 (R): CA 53.147 53.147 57.367 -4.220 RESID 10 (R): CB 30.197 30.197 29.283 0.914 RESID 10 (R): H 8.138 8.138 8.050 0.088 RESID 11 (P): HA 4.443 4.443 4.486 -0.043 RESID 11 (P): C 176.815 176.815 175.507 1.308 RESID 11 (P): CA 63.177 63.177 63.712 -0.535 RESID 11 (P): CB 31.820 31.820 32.260 -0.439 RESID 12 (S): N 116.291 116.291 116.349 -0.058 RESID 12 (S): HA 4.418 4.418 4.498 -0.080 RESID 12 (S): C 173.702 173.702 173.401 0.301 RESID 12 (S): CA 58.031 58.031 57.744 0.287 RESID 12 (S): CB 64.032 64.032 64.832 -0.800 RESID 12 (S): H 8.325 8.325 7.998 0.327 RESID 13 (A): N 126.862 126.862 124.514 2.348 RESID 13 (A): HA 4.388 4.388 4.205 0.183 RESID 13 (A): CA 50.458 50.458 51.670 -1.212 RESID 13 (A): CB 18.257 18.257 17.688 0.570 RESID 13 (A): H 8.166 8.166 8.387 -0.221 RESID 14 (P): C 176.368 176.368 176.236 0.132 RESID 14 (P): CA 62.937 62.937 62.596 0.341 RESID 14 (P): CB 32.022 32.022 32.351 -0.329 RESID 15 (L): N 120.969 120.969 124.804 -3.835 RESID 15 (L): HA 4.258 4.258 4.376 -0.118 RESID 15 (L): C 176.124 176.124 177.869 -1.745 RESID 15 (L): CA 54.527 54.527 54.540 -0.013 RESID 15 (L): CB 43.418 43.418 41.736 1.682 RESID 15 (L): H 7.875 7.875 8.166 -0.291 RESID 16 (D): N 121.780 121.780 125.300 -3.520 RESID 16 (D): HA 4.593 4.593 4.170 0.423 RESID 16 (D): C 176.208 176.208 177.996 -1.788 RESID 16 (D): CA 52.468 52.468 57.055 -4.587 RESID 16 (D): CB 41.629 41.629 40.813 0.816 RESID 16 (D): H 7.850 7.850 8.934 -1.084 RESID 17 (S): N 114.435 114.435 114.252 0.183 RESID 17 (S): HA 4.120 4.120 4.057 0.063 RESID 17 (S): C 177.207 177.207 176.512 0.695 RESID 17 (S): CA 62.322 62.322 61.141 1.181 RESID 17 (S): H 8.658 8.658 8.192 0.466 RESID 18 (Q): N 122.403 122.403 119.390 3.013 RESID 18 (Q): HA 4.197 4.197 4.065 0.132 RESID 18 (Q): C 178.715 178.715 178.202 0.513 RESID 18 (Q): CA 58.113 58.113 58.664 -0.552 RESID 18 (Q): CB 28.040 28.040 28.520 -0.480 RESID 18 (Q): H 8.140 8.140 8.148 -0.008 RESID 19 (A): N 124.743 124.743 122.641 2.102 RESID 19 (A): HA 4.176 4.176 4.093 0.083 RESID 19 (A): C 180.616 180.616 179.141 1.475 RESID 19 (A): CA 54.605 54.605 54.620 -0.015 RESID 19 (A): CB 19.028 19.028 18.157 0.871 RESID 19 (A): H 8.455 8.455 8.115 0.340 RESID 20 (A): N 119.089 119.089 121.654 -2.565 RESID 20 (A): HA 4.179 4.179 3.921 0.258 RESID 20 (A): C 179.239 179.239 179.121 0.118 RESID 20 (A): CA 55.271 55.271 55.224 0.047 RESID 20 (A): CB 18.192 18.192 18.377 -0.185 RESID 20 (A): H 8.993 8.993 8.201 0.792 RESID 21 (A): N 119.226 119.226 121.090 -1.864 RESID 21 (A): HA 4.060 4.060 3.892 0.168 RESID 21 (A): C 180.230 180.230 179.547 0.683 RESID 21 (A): CA 55.143 55.143 55.178 -0.035 RESID 21 (A): CB 18.028 18.028 17.943 0.085 RESID 21 (A): H 7.724 7.724 7.814 -0.090 RESID 22 (Q): N 119.310 119.310 118.870 0.440 RESID 22 (Q): HA 4.129 4.129 3.956 0.173 RESID 22 (Q): C 179.319 179.319 178.358 0.961 RESID 22 (Q): CA 58.762 58.762 58.987 -0.225 RESID 22 (Q): CB 28.029 28.029 28.798 -0.769 RESID 22 (Q): H 7.638 7.638 7.847 -0.209 RESID 23 (V): N 121.565 121.565 119.598 1.967 RESID 23 (V): HA 3.966 3.966 3.653 0.313 RESID 23 (V): C 178.026 178.026 177.877 0.149 RESID 23 (V): CA 66.142 66.142 65.980 0.162 RESID 23 (V): CB 30.966 30.966 31.147 -0.181 RESID 23 (V): H 8.442 8.442 8.068 0.374 RESID 24 (A): N 121.400 121.400 122.881 -1.481 RESID 24 (A): HA 4.096 4.096 3.850 0.246 RESID 24 (A): C 178.758 178.758 179.793 -1.035 RESID 24 (A): CA 55.915 55.915 55.708 0.207 RESID 24 (A): CB 16.650 16.650 18.032 -1.382 RESID 24 (A): H 8.495 8.495 8.584 -0.089 RESID 25 (S): N 112.138 112.138 114.497 -2.359 RESID 25 (S): HA 4.093 4.093 4.104 -0.011 RESID 25 (S): C 177.271 177.271 176.887 0.384 RESID 25 (S): CA 62.166 62.166 62.352 -0.186 RESID 25 (S): CB 63.032 63.032 63.113 -0.081 RESID 25 (S): H 7.936 7.936 8.165 -0.229 RESID 26 (T): N 119.701 119.701 120.109 -0.408 RESID 26 (T): HA 4.380 4.380 3.957 0.423 RESID 26 (T): C 175.456 175.456 176.453 -0.997 RESID 26 (T): CA 67.129 67.129 67.280 -0.151 RESID 26 (T): CB 68.800 68.800 68.814 -0.014 RESID 26 (T): H 7.775 7.775 7.609 0.166 RESID 27 (L): N 119.270 119.270 120.399 -1.129 RESID 27 (L): HA 3.563 3.563 4.025 -0.462 RESID 27 (L): C 178.390 178.390 178.924 -0.534 RESID 27 (L): CA 57.669 57.669 57.300 0.369 RESID 27 (L): CB 42.030 42.030 41.430 0.600 RESID 27 (L): H 8.006 8.006 8.594 -0.588 RESID 28 (Q): N 115.843 115.843 119.729 -3.886 RESID 28 (Q): HA 3.804 3.804 4.057 -0.253 RESID 28 (Q): C 178.657 178.657 178.135 0.522 RESID 28 (Q): CA 58.712 58.712 58.855 -0.143 RESID 28 (Q): CB 28.029 28.029 28.911 -0.882 RESID 28 (Q): H 8.485 8.485 8.130 0.355 RESID 29 (A): N 118.779 118.779 122.355 -3.576 RESID 29 (A): HA 4.008 4.008 4.095 -0.087 RESID 29 (A): C 178.259 178.259 180.555 -2.296 RESID 29 (A): CA 53.962 53.962 54.733 -0.770 RESID 29 (A): CB 18.738 18.738 18.361 0.377 RESID 29 (A): H 7.432 7.432 8.073 -0.641 RESID 30 (L): N 113.442 113.442 118.113 -4.671 RESID 30 (L): HA 3.996 3.996 3.895 0.101 RESID 30 (L): C 175.924 175.924 176.990 -1.066 RESID 30 (L): CA 55.564 55.564 56.933 -1.369 RESID 30 (L): CB 42.266 42.266 41.538 0.728 RESID 30 (L): H 7.311 7.311 7.964 -0.653 RESID 31 (A): N 119.563 119.563 118.675 0.888 RESID 31 (A): HA 4.172 4.172 4.186 -0.014 RESID 31 (A): C 176.316 176.316 176.440 -0.124 RESID 31 (A): CA 51.656 51.656 53.160 -1.504 RESID 31 (A): CB 18.077 18.077 19.142 -1.065 RESID 31 (A): H 7.223 7.223 7.186 0.037 RESID 32 (T): N 114.613 114.613 108.026 6.587 RESID 32 (T): HA 4.950 4.950 4.100 0.850 RESID 32 (T): CA 58.129 58.129 61.934 -3.805 RESID 32 (T): CB 69.098 69.098 67.313 1.785 RESID 32 (T): H 8.399 8.399 8.175 0.224 RESID 33 (P): HA 4.438 4.438 4.180 0.258 RESID 33 (P): C 178.207 178.207 178.988 -0.781 RESID 33 (P): CA 66.905 66.905 66.060 0.845 RESID 33 (P): CB 31.264 31.264 31.404 -0.140 RESID 34 (S): N 110.767 110.767 113.187 -2.420 RESID 34 (S): HA 4.026 4.026 4.182 -0.156 RESID 34 (S): C 176.742 176.742 176.672 0.070 RESID 34 (S): CA 61.782 61.782 61.401 0.381 RESID 34 (S): CB 62.432 62.432 62.857 -0.425 RESID 34 (S): H 8.407 8.407 8.300 0.107 RESID 35 (R): N 120.135 120.135 122.584 -2.449 RESID 35 (R): HA 4.054 4.054 4.110 -0.056 RESID 35 (R): C 178.283 178.283 178.665 -0.382 RESID 35 (R): CA 60.532 60.532 59.153 1.379 RESID 35 (R): CB 28.953 28.953 30.053 -1.100 RESID 35 (R): H 7.341 7.341 8.141 -0.800 RESID 36 (L): N 118.454 118.454 121.129 -2.675 RESID 36 (L): HA 4.054 4.054 3.940 0.114 RESID 36 (L): C 180.643 180.643 179.165 1.478 RESID 36 (L): CA 57.809 57.809 58.355 -0.546 RESID 36 (L): CB 41.778 41.778 41.930 -0.152 RESID 36 (L): H 8.226 8.226 8.542 -0.316 RESID 37 (M): N 121.073 121.073 119.888 1.185 RESID 37 (M): HA 3.928 3.928 4.146 -0.218 RESID 37 (M): C 177.671 177.671 179.101 -1.430 RESID 37 (M): CA 60.613 60.613 57.837 2.776 RESID 37 (M): CB 33.128 33.128 31.917 1.211 RESID 37 (M): H 8.447 8.447 8.183 0.264 RESID 38 (I): N 118.239 118.239 119.613 -1.374 RESID 38 (I): HA 3.440 3.440 3.669 -0.229 RESID 38 (I): C 177.092 177.092 178.204 -1.112 RESID 38 (I): CA 65.675 65.675 65.221 0.454 RESID 38 (I): CB 38.255 38.255 37.627 0.628 RESID 38 (I): H 7.763 7.763 7.895 -0.132 RESID 39 (L): N 116.073 116.073 120.441 -4.368 RESID 39 (L): HA 3.826 3.826 4.039 -0.213 RESID 39 (L): C 178.941 178.941 179.336 -0.395 RESID 39 (L): CA 58.031 58.031 58.271 -0.240 RESID 39 (L): CB 41.780 41.780 40.881 0.899 RESID 39 (L): H 8.538 8.538 8.534 0.004 RESID 40 (T): N 106.678 106.678 112.521 -5.843 RESID 40 (T): HA 3.932 3.932 3.891 0.041 RESID 40 (T): C 177.747 177.747 176.799 0.948 RESID 40 (T): CA 65.536 65.536 66.025 -0.489 RESID 40 (T): CB 68.360 68.360 68.659 -0.299 RESID 40 (T): H 8.086 8.086 8.677 -0.591 RESID 41 (Q): N 122.344 122.344 120.809 1.535 RESID 41 (Q): HA 4.006 4.006 4.068 -0.062 RESID 41 (Q): C 178.348 178.348 178.664 -0.316 RESID 41 (Q): CA 57.925 57.925 58.786 -0.861 RESID 41 (Q): CB 27.520 27.520 28.431 -0.911 RESID 41 (Q): H 7.593 7.593 7.713 -0.120 RESID 42 (L): N 116.302 116.302 119.488 -3.186 RESID 42 (L): C 178.418 178.418 179.895 -1.477 RESID 42 (L): CA 55.531 55.531 57.279 -1.748 RESID 42 (L): CB 41.349 41.349 41.853 -0.504 RESID 42 (L): H 7.570 7.570 7.919 -0.349 RESID 43 (R): N 119.954 119.954 118.123 1.831 RESID 43 (R): HA 3.915 3.915 3.928 -0.013 RESID 43 (R): C 177.205 177.205 177.963 -0.758 RESID 43 (R): CA 58.704 58.704 59.215 -0.512 RESID 43 (R): CB 29.443 29.443 30.127 -0.684 RESID 43 (R): H 7.612 7.612 8.332 -0.720 RESID 44 (N): N 114.682 114.682 116.363 -1.681 RESID 44 (N): HA 4.760 4.760 4.585 0.175 RESID 44 (N): C 174.507 174.507 175.696 -1.189 RESID 44 (N): CA 53.953 53.953 54.643 -0.690 RESID 44 (N): CB 39.030 39.030 39.081 -0.051 RESID 44 (N): H 7.567 7.567 7.765 -0.198 RESID 45 (G): N 109.113 109.113 106.111 3.002 RESID 45 (G): CA 44.268 44.268 44.759 -0.491 RESID 45 (G): H 7.361 7.361 7.570 -0.209 RESID 46 (P): C 178.412 178.412 176.160 2.252 RESID 46 (P): CA 62.580 62.580 63.714 -1.134 RESID 46 (P): CB 33.129 33.129 31.901 1.228 RESID 47 (L): N 120.363 120.363 118.565 1.798 RESID 47 (L): HA 5.031 5.031 4.709 0.322 RESID 47 (L): CA 52.550 52.550 53.512 -0.962 RESID 47 (L): CB 48.210 48.210 41.723 6.487 RESID 47 (L): H 8.252 8.252 8.097 0.155 RESID 48 (P): C 177.313 177.313 178.531 -1.218 RESID 48 (P): CA 61.835 61.835 62.502 -0.667 RESID 48 (P): CB 32.383 32.383 32.543 -0.160 RESID 49 (V): N 119.384 119.384 116.758 2.626 RESID 49 (V): HA 3.607 3.607 3.729 -0.122 RESID 49 (V): C 176.710 176.710 178.206 -1.496 RESID 49 (V): CA 66.188 66.188 66.776 -0.588 RESID 49 (V): CB 31.581 31.581 31.082 0.499 RESID 49 (V): H 9.074 9.074 8.873 0.201 RESID 50 (T): N 111.293 111.293 115.981 -4.688 RESID 50 (T): HA 4.181 4.181 4.102 0.079 RESID 50 (T): C 176.717 176.717 176.520 0.197 RESID 50 (T): CA 65.063 65.063 67.381 -2.318 RESID 50 (T): CB 68.032 68.032 68.009 0.023 RESID 50 (T): H 7.848 7.848 8.285 -0.437 RESID 51 (D): N 120.138 120.138 122.195 -2.057 RESID 51 (D): HA 4.205 4.205 4.513 -0.308 RESID 51 (D): C 174.723 174.723 178.636 -3.913 RESID 51 (D): CA 56.781 56.781 57.702 -0.921 RESID 51 (D): CB 41.111 41.111 40.720 0.391 RESID 51 (D): H 7.108 7.108 8.184 -1.076 RESID 52 (L): N 121.089 121.089 121.085 0.004 RESID 52 (L): HA 3.985 3.985 4.010 -0.025 RESID 52 (L): C 177.089 177.089 178.359 -1.270 RESID 52 (L): CA 58.161 58.161 57.863 0.298 RESID 52 (L): CB 41.780 41.780 41.972 -0.192 RESID 52 (L): H 7.943 7.943 8.540 -0.597 RESID 53 (A): N 119.237 119.237 120.013 -0.776 RESID 53 (A): HA 3.872 3.872 4.010 -0.138 RESID 53 (A): C 179.466 179.466 179.989 -0.523 RESID 53 (A): CA 55.663 55.663 54.905 0.758 RESID 53 (A): CB 17.619 17.619 18.043 -0.424 RESID 53 (A): H 8.480 8.480 8.508 -0.028 RESID 54 (E): N 115.655 115.655 119.953 -4.298 RESID 54 (E): HA 4.054 4.054 3.995 0.059 RESID 54 (E): C 179.073 179.073 178.474 0.599 RESID 54 (E): CA 58.827 58.827 58.823 0.004 RESID 54 (E): CB 29.400 29.400 29.567 -0.167 RESID 54 (E): H 7.705 7.705 8.036 -0.331 RESID 55 (A): N 120.276 120.276 121.960 -1.684 RESID 55 (A): HA 4.137 4.137 4.109 0.028 RESID 55 (A): C 179.771 179.771 178.714 1.057 RESID 55 (A): CA 54.661 54.661 55.017 -0.356 RESID 55 (A): CB 18.235 18.235 19.057 -0.822 RESID 55 (A): H 7.928 7.928 7.976 -0.048 RESID 56 (I): N 107.195 107.195 110.487 -3.292 RESID 56 (I): C 176.053 176.053 177.266 -1.213 RESID 56 (I): CA 60.551 60.551 61.237 -0.686 RESID 56 (I): CB 38.497 38.497 38.518 -0.021 RESID 56 (I): H 7.507 7.507 7.328 0.179 RESID 57 (G): N 111.108 111.108 111.523 -0.415 RESID 57 (G): C 174.421 174.421 175.244 -0.823 RESID 57 (G): CA 46.960 46.960 46.149 0.811 RESID 57 (G): H 7.757 7.757 7.863 -0.106 RESID 58 (M): N 118.089 118.089 118.128 -0.039 RESID 58 (M): HA 3.933 3.933 4.167 -0.234 RESID 58 (M): C 174.157 174.157 174.924 -0.767 RESID 58 (M): CA 54.091 54.091 55.768 -1.677 RESID 58 (M): CB 38.062 38.062 31.049 7.013 RESID 58 (M): H 7.659 7.659 7.877 -0.218 RESID 59 (E): N 121.656 121.656 118.460 3.196 RESID 59 (E): HA 4.340 4.340 4.381 -0.041 RESID 59 (E): C 178.355 178.355 176.116 2.239 RESID 59 (E): CA 56.643 56.643 56.358 0.285 RESID 59 (E): CB 30.029 30.029 30.006 0.023 RESID 59 (E): H 8.523 8.523 8.155 0.368 RESID 60 (Q): N 123.686 123.686 119.862 3.824 RESID 60 (Q): HA 4.214 4.214 3.911 0.303 RESID 60 (Q): C 177.961 177.961 176.942 1.019 RESID 60 (Q): CA 60.616 60.616 59.208 1.408 RESID 60 (Q): CB 29.015 29.015 28.608 0.407 RESID 60 (Q): H 9.009 9.009 8.732 0.277 RESID 61 (S): N 115.101 115.101 116.163 -1.062 RESID 61 (S): C 176.801 176.801 176.134 0.667 RESID 61 (S): CA 61.213 61.213 62.005 -0.791 RESID 61 (S): H 8.964 8.964 8.033 0.931 RESID 62 (A): N 126.069 126.069 124.112 1.957 RESID 62 (A): HA 4.351 4.351 4.110 0.241 RESID 62 (A): C 180.635 180.635 179.354 1.281 RESID 62 (A): CA 54.258 54.258 54.845 -0.587 RESID 62 (A): CB 18.623 18.623 18.223 0.400 RESID 62 (A): H 7.103 7.103 8.375 -1.272 RESID 63 (V): N 119.252 119.252 119.223 0.029 RESID 63 (V): C 177.842 177.842 177.773 0.069 RESID 63 (V): CA 66.798 66.798 66.426 0.372 RESID 63 (V): CB 31.264 31.264 31.414 -0.150 RESID 63 (V): H 7.971 7.971 7.542 0.429 RESID 64 (S): N 115.494 115.494 115.089 0.405 RESID 64 (S): HA 4.034 4.034 3.916 0.118 RESID 64 (S): C 176.835 176.835 176.552 0.283 RESID 64 (S): CA 62.400 62.400 61.770 0.630 RESID 64 (S): CB 62.752 62.752 63.016 -0.264 RESID 64 (S): H 8.743 8.743 8.148 0.595 RESID 65 (H): N 120.010 120.010 120.902 -0.892 RESID 65 (H): HA 4.360 4.360 4.263 0.097 RESID 65 (H): C 177.731 177.731 177.513 0.218 RESID 65 (H): CA 59.998 59.998 59.727 0.271 RESID 65 (H): CB 29.934 29.934 29.856 0.078 RESID 65 (H): H 7.804 7.804 8.072 -0.268 RESID 66 (Q): N 115.590 115.590 118.618 -3.028 RESID 66 (Q): HA 4.035 4.035 3.858 0.177 RESID 66 (Q): C 179.055 179.055 178.412 0.643 RESID 66 (Q): CA 57.530 57.530 58.847 -1.317 RESID 66 (Q): H 7.751 7.751 7.960 -0.209 RESID 67 (L): N 118.746 118.746 121.181 -2.435 RESID 67 (L): HA 3.947 3.947 3.862 0.085 RESID 67 (L): C 178.334 178.334 178.459 -0.125 RESID 67 (L): CA 57.846 57.846 58.192 -0.346 RESID 67 (L): CB 41.103 41.103 41.753 -0.650 RESID 67 (L): H 8.648 8.648 8.576 0.072 RESID 68 (R): N 119.610 119.610 118.677 0.933 RESID 68 (R): HA 3.943 3.943 3.886 0.057 RESID 68 (R): C 178.807 178.807 178.749 0.058 RESID 68 (R): CA 59.377 59.377 59.560 -0.183 RESID 68 (R): CB 29.475 29.475 30.006 -0.531 RESID 68 (R): H 7.607 7.607 7.936 -0.329 RESID 69 (V): N 119.719 119.719 120.237 -0.518 RESID 69 (V): HA 3.633 3.633 3.602 0.031 RESID 69 (V): C 178.690 178.690 177.975 0.715 RESID 69 (V): CA 66.454 66.454 66.479 -0.025 RESID 69 (V): CB 31.779 31.779 31.378 0.401 RESID 69 (V): H 7.259 7.259 7.567 -0.308 RESID 70 (L): N 117.532 117.532 118.812 -1.280 RESID 70 (L): HA 3.948 3.948 3.910 0.038 RESID 70 (L): C 179.144 179.144 178.979 0.165 RESID 70 (L): CA 57.750 57.750 57.853 -0.103 RESID 70 (L): CB 41.860 41.860 41.227 0.632 RESID 70 (L): H 8.375 8.375 8.158 0.217 RESID 71 (R): N 122.498 122.498 119.778 2.720 RESID 71 (R): HA 3.931 3.931 3.992 -0.061 RESID 71 (R): C 180.499 180.499 178.483 2.016 RESID 71 (R): CA 58.777 58.777 59.168 -0.391 RESID 71 (R): CB 30.155 30.155 29.735 0.420 RESID 71 (R): H 8.822 8.822 8.427 0.395 RESID 72 (N): N 121.816 121.816 118.701 3.115 RESID 72 (N): C 177.170 177.170 177.470 -0.300 RESID 72 (N): CA 55.777 55.777 55.476 0.301 RESID 72 (N): CB 37.734 37.734 37.669 0.066 RESID 72 (N): H 8.144 8.144 7.887 0.257 RESID 73 (L): N 117.044 117.044 117.803 -0.759 RESID 73 (L): HA 4.345 4.345 4.243 0.102 RESID 73 (L): C 176.984 176.984 178.026 -1.042 RESID 73 (L): CA 55.125 55.125 56.183 -1.058 RESID 73 (L): CB 43.269 43.269 42.027 1.242 RESID 73 (L): H 7.804 7.804 7.333 0.471 RESID 74 (G): N 106.621 106.621 104.942 1.679 RESID 74 (G): C 173.266 173.266 174.645 -1.379 RESID 74 (G): CA 46.022 46.022 45.207 0.815 RESID 74 (G): H 7.851 7.851 8.010 -0.159 RESID 75 (L): N 114.582 114.582 119.041 -4.459 RESID 75 (L): C 177.562 177.562 176.304 1.258 RESID 75 (L): CA 56.031 56.031 55.352 0.679 RESID 75 (L): CB 44.444 44.444 42.986 1.458 RESID 75 (L): H 7.808 7.808 7.743 0.065 RESID 76 (V): N 110.980 110.980 112.380 -1.400 RESID 76 (V): HA 4.527 4.527 4.551 -0.024 RESID 76 (V): C 173.922 173.922 174.237 -0.315 RESID 76 (V): CA 57.943 57.943 60.587 -2.644 RESID 76 (V): CB 36.029 36.029 35.557 0.472 RESID 76 (V): H 7.079 7.079 7.380 -0.301 RESID 77 (V): N 118.619 118.619 120.434 -1.815 RESID 77 (V): HA 5.302 5.302 4.458 0.844 RESID 77 (V): C 174.041 174.041 174.504 -0.463 RESID 77 (V): CA 59.999 59.999 60.884 -0.885 RESID 77 (V): H 9.024 9.024 9.258 -0.234 RESID 78 (G): N 109.451 109.451 111.096 -1.645 RESID 78 (G): C 172.225 172.225 172.787 -0.562 RESID 78 (G): CA 44.462 44.462 44.366 0.096 RESID 78 (G): H 8.265 8.265 8.441 -0.176 RESID 79 (D): N 122.826 122.826 123.505 -0.679 RESID 79 (D): HA 4.746 4.746 4.829 -0.083 RESID 79 (D): C 174.817 174.817 174.977 -0.160 RESID 79 (D): CA 53.111 53.111 52.788 0.323 RESID 79 (D): CB 43.655 43.655 42.664 0.991 RESID 79 (D): H 8.479 8.479 8.451 0.028 RESID 80 (R): N 122.613 122.613 125.408 -2.795 RESID 80 (R): HA 4.412 4.412 4.323 0.089 RESID 80 (R): C 175.546 175.546 174.789 0.757 RESID 80 (R): CA 56.318 56.318 56.282 0.036 RESID 80 (R): CB 30.376 30.376 30.747 -0.371 RESID 80 (R): H 8.580 8.580 8.588 -0.008 RESID 81 (A): N 129.263 129.263 128.804 0.459 RESID 81 (A): HA 4.452 4.452 4.647 -0.195 RESID 81 (A): C 177.126 177.126 177.471 -0.345 RESID 81 (A): CA 51.620 51.620 50.994 0.626 RESID 81 (A): CB 19.260 19.260 21.614 -2.354 RESID 81 (A): H 8.396 8.396 8.124 0.272 RESID 82 (G): N 112.739 112.739 108.810 3.929 RESID 82 (G): C 174.856 174.856 175.790 -0.934 RESID 82 (G): CA 46.392 46.392 47.078 -0.686 RESID 82 (G): H 8.641 8.641 8.749 -0.108 RESID 83 (R): N 124.780 124.780 119.619 5.161 RESID 83 (R): HA 4.323 4.323 4.353 -0.030 RESID 83 (R): C 176.339 176.339 175.839 0.500 RESID 83 (R): CA 56.690 56.690 57.037 -0.347 RESID 83 (R): CB 30.221 30.221 30.930 -0.709 RESID 83 (R): H 8.728 8.728 8.258 0.470 RESID 84 (S): N 114.678 114.678 108.799 5.879 RESID 84 (S): C 172.869 172.869 171.917 0.952 RESID 84 (S): CA 56.834 56.834 57.500 -0.666 RESID 84 (S): CB 65.191 65.191 64.818 0.373 RESID 84 (S): H 7.821 7.821 7.353 0.468 RESID 85 (I): N 122.996 122.996 122.940 0.056 RESID 85 (I): C 175.521 175.521 174.527 0.994 RESID 85 (I): CA 60.235 60.235 59.319 0.916 RESID 85 (I): CB 38.136 38.136 38.885 -0.749 RESID 85 (I): H 8.232 8.232 8.280 -0.048 RESID 86 (V): N 121.845 121.845 130.251 -8.406 RESID 86 (V): HA 4.310 4.310 4.110 0.200 RESID 86 (V): C 174.818 174.818 174.272 0.546 RESID 86 (V): CA 59.738 59.738 61.042 -1.304 RESID 86 (V): CB 34.221 34.221 33.510 0.711 RESID 86 (V): H 8.495 8.495 8.341 0.154 RESID 87 (Y): N 125.020 125.020 127.312 -2.292 RESID 87 (Y): HA 4.319 4.319 5.029 -0.710 RESID 87 (Y): C 173.808 173.808 175.566 -1.758 RESID 87 (Y): CA 57.465 57.465 57.290 0.175 RESID 87 (Y): CB 41.480 41.480 39.663 1.817 RESID 87 (Y): H 8.488 8.488 8.704 -0.216 RESID 88 (S): N 110.681 110.681 115.314 -4.633 RESID 88 (S): HA 5.414 5.414 4.917 0.497 RESID 88 (S): C 174.693 174.693 173.093 1.600 RESID 88 (S): CA 56.113 56.113 57.315 -1.202 RESID 88 (S): CB 66.309 66.309 67.457 -1.149 RESID 88 (S): H 8.718 8.718 9.233 -0.515 RESID 89 (L): N 119.612 119.612 122.174 -2.562 RESID 89 (L): HA 4.927 4.927 4.237 0.690 RESID 89 (L): C 179.031 179.031 177.923 1.108 RESID 89 (L): CA 55.325 55.325 55.595 -0.270 RESID 89 (L): CB 41.720 41.720 42.348 -0.628 RESID 89 (L): H 9.034 9.034 8.614 0.420 RESID 90 (Y): N 120.540 120.540 123.548 -3.008 RESID 90 (Y): HA 4.622 4.622 4.157 0.465 RESID 90 (Y): CA 61.712 61.712 61.137 0.575 RESID 90 (Y): H 8.075 8.075 8.401 -0.326 RESID 93 (H): C 177.850 177.850 177.315 0.535 RESID 94 (V): N 120.211 120.211 116.869 3.342 RESID 94 (V): HA 3.501 3.501 3.770 -0.269 RESID 94 (V): C 176.785 176.785 177.435 -0.650 RESID 94 (V): CA 66.666 66.666 65.760 0.906 RESID 94 (V): CB 31.637 31.637 30.598 1.039 RESID 94 (V): H 8.164 8.164 8.188 -0.024 RESID 95 (A): N 119.221 119.221 121.245 -2.024 RESID 95 (A): HA 3.790 3.790 3.944 -0.154 RESID 95 (A): C 177.979 177.979 179.556 -1.577 RESID 95 (A): CA 55.479 55.479 55.095 0.384 RESID 95 (A): CB 18.110 18.110 17.993 0.117 RESID 95 (A): H 6.942 6.942 7.988 -1.046 RESID 96 (Q): N 115.416 115.416 119.514 -4.098 RESID 96 (Q): HA 4.035 4.035 4.026 0.009 RESID 96 (Q): C 177.993 177.993 178.283 -0.290 RESID 96 (Q): CA 58.842 58.842 58.591 0.251 RESID 96 (Q): CB 28.029 28.029 28.407 -0.378 RESID 96 (Q): H 7.795 7.795 8.286 -0.491 RESID 97 (L): N 120.758 120.758 121.058 -0.300 RESID 97 (L): HA 3.849 3.849 4.011 -0.162 RESID 97 (L): C 177.974 177.974 178.606 -0.632 RESID 97 (L): CA 59.282 59.282 58.199 1.083 RESID 97 (L): CB 41.046 41.046 41.831 -0.785 RESID 97 (L): H 8.197 8.197 7.952 0.245 RESID 98 (L): N 117.567 117.567 119.243 -1.676 RESID 98 (L): HA 3.830 3.830 3.858 -0.028 RESID 98 (L): C 178.219 178.219 178.897 -0.678 RESID 98 (L): CA 57.730 57.730 58.348 -0.618 RESID 98 (L): CB 41.862 41.862 41.134 0.728 RESID 98 (L): H 7.660 7.660 8.046 -0.386 RESID 99 (D): N 118.607 118.607 119.391 -0.784 RESID 99 (D): HA 4.109 4.109 4.344 -0.235 RESID 99 (D): C 179.382 179.382 178.648 0.734 RESID 99 (D): CA 58.035 58.035 57.587 0.448 RESID 99 (D): CB 39.839 39.839 40.386 -0.547 RESID 99 (D): H 8.295 8.295 8.195 0.100 RESID 100 (E): N 117.542 117.542 119.276 -1.734 RESID 100 (E): HA 3.849 3.849 3.965 -0.116 RESID 100 (E): C 179.389 179.389 178.970 0.419 RESID 100 (E): CA 58.023 58.023 59.056 -1.033 RESID 100 (E): CB 29.029 29.029 29.370 -0.341 RESID 100 (E): H 8.334 8.334 7.912 0.422 RESID 101 (A): N 122.890 122.890 123.040 -0.150 RESID 101 (A): HA 3.998 3.998 4.080 -0.082 RESID 101 (A): C 180.184 180.184 179.822 0.362 RESID 101 (A): CA 55.520 55.520 55.408 0.112 RESID 101 (A): CB 17.619 17.619 18.363 -0.744 RESID 101 (A): H 8.550 8.550 8.405 0.145 RESID 102 (I): N 119.952 119.952 118.889 1.063 RESID 102 (I): HA 3.589 3.589 3.765 -0.176 RESID 102 (I): C 178.114 178.114 178.228 -0.114 RESID 102 (I): CA 65.376 65.376 65.133 0.243 RESID 102 (I): CB 38.029 38.029 37.062 0.967 RESID 102 (I): H 8.493 8.493 8.471 0.022 RESID 103 (Y): N 120.625 120.625 119.460 1.165 RESID 103 (Y): HA 4.171 4.171 4.114 0.057 RESID 103 (Y): C 179.772 179.772 178.376 1.396 RESID 103 (Y): CA 60.724 60.724 61.702 -0.978 RESID 103 (Y): CB 37.500 37.500 37.346 0.154 RESID 103 (Y): H 8.520 8.520 8.363 0.157 RESID 104 (H): N 117.456 117.456 119.369 -1.913 RESID 104 (H): HA 4.425 4.425 4.298 0.127 RESID 104 (H): C 176.377 176.377 177.773 -1.396 RESID 104 (H): CA 60.043 60.043 58.947 1.096 RESID 104 (H): CB 29.029 29.029 29.613 -0.584 RESID 104 (H): H 8.622 8.622 8.548 0.074 RESID 105 (S): N 113.596 113.596 114.844 -1.248 RESID 105 (S): C 176.712 176.712 176.000 0.712 RESID 105 (S): CA 61.852 61.852 61.167 0.685 RESID 105 (S): CB 63.550 63.550 63.073 0.477 RESID 105 (S): H 7.900 7.900 8.134 -0.234 RESID 106 (E): N 119.022 119.022 119.603 -0.581 RESID 106 (E): HA 4.013 4.013 3.980 0.033 RESID 106 (E): C 177.902 177.902 178.786 -0.884 RESID 106 (E): CA 58.031 58.031 58.108 -0.077 RESID 106 (E): CB 29.279 29.279 29.716 -0.437 RESID 106 (E): H 8.181 8.181 7.731 0.450 RESID 107 (H): N 116.482 116.482 118.607 -2.125 RESID 107 (H): HA 4.407 4.407 4.184 0.223 RESID 107 (H): C 175.575 175.575 175.652 -0.077 RESID 107 (H): CA 57.343 57.343 58.538 -1.196 RESID 107 (H): CB 28.580 28.580 30.210 -1.630 RESID 107 (H): H 7.770 7.770 8.308 -0.538 RESID 108 (L): N 120.346 120.346 118.747 1.599 RESID 108 (L): HA 4.054 4.054 4.301 -0.247 RESID 108 (L): C 177.404 177.404 174.592 2.812 RESID 108 (L): CA 55.991 55.991 54.202 1.789 RESID 108 (L): CB 42.030 42.030 43.431 -1.401 RESID 108 (L): H 7.682 7.682 7.618 0.064 RESID 109 (H): N 117.222 117.222 125.435 -8.213 RESID 109 (H): HA 4.054 4.054 4.565 -0.511 RESID 109 (H): C 174.606 174.606 175.925 -1.319 RESID 109 (H): CA 56.029 56.029 55.265 0.764 RESID 109 (H): CB 28.517 28.517 29.425 -0.908 RESID 109 (H): H 8.030 8.030 8.567 -0.537 RESID 110 (L): N 121.114 121.114 119.119 1.995 RESID 110 (L): HA 4.298 4.298 3.937 0.361 RESID 110 (L): C 178.028 178.028 178.252 -0.224 RESID 110 (L): CA 55.574 55.574 55.528 0.046 RESID 110 (L): CB 42.076 42.076 40.157 1.919 RESID 110 (L): H 7.973 7.973 8.151 -0.178 RESID 111 (G): N 108.631 108.631 105.068 3.563 RESID 111 (G): C 174.606 174.606 175.753 -1.147 RESID 111 (G): CA 45.580 45.580 45.888 -0.308 RESID 111 (G): H 8.255 8.255 8.598 -0.343 RESID 112 (L): N 121.022 121.022 120.441 0.581 RESID 112 (L): HA 4.359 4.359 4.178 0.181 RESID 112 (L): C 177.701 177.701 178.003 -0.302 RESID 112 (L): CA 55.476 55.476 55.867 -0.391 RESID 112 (L): CB 41.899 41.899 41.636 0.263 RESID 112 (L): H 7.981 7.981 7.702 0.279 RESID 113 (S): N 115.471 115.471 114.682 0.789 RESID 113 (S): HA 4.432 4.432 4.237 0.195 RESID 113 (S): C 174.381 174.381 175.244 -0.863 RESID 113 (S): CA 58.527 58.527 59.284 -0.757 RESID 113 (S): CB 63.593 63.593 64.097 -0.504 RESID 113 (S): H 8.215 8.215 7.578 0.637 RESID 114 (D): N 121.696 121.696 121.359 0.337 RESID 114 (D): HA 4.427 4.427 4.445 -0.018 RESID 114 (D): C 175.958 175.958 176.409 -0.451 RESID 114 (D): CA 54.213 54.213 54.864 -0.651 RESID 114 (D): CB 41.030 41.030 40.251 0.779 RESID 114 (D): H 8.203 8.203 8.583 -0.380 RESID 115 (R): N 120.088 120.088 120.914 -0.826 RESID 115 (R): HA 4.272 4.272 4.033 0.239 RESID 115 (R): C 175.792 175.792 176.618 -0.826 RESID 115 (R): CA 55.735 55.735 56.779 -1.044 RESID 115 (R): CB 30.586 30.586 30.069 0.517 RESID 115 (R): H 8.016 8.016 8.519 -0.503 RESID 116 (H): N 120.597 120.597 118.966 1.631 RESID 116 (H): CA 53.697 53.697 54.296 -0.599 RESID 116 (H): CB 29.299 29.299 28.788 0.510 RESID 116 (H): H 8.385 8.385 8.405 -0.020 RESID 117 (P): HA 4.482 4.482 4.519 -0.037 RESID 117 (P): C 177.090 177.090 176.981 0.109 RESID 117 (P): CA 63.177 63.177 62.943 0.234 RESID 117 (P): CB 31.820 31.820 32.504 -0.684 RESID 118 (S): N 116.220 116.220 118.119 -1.899 RESID 118 (S): HA 4.465 4.465 4.078 0.387 RESID 118 (S): C 174.287 174.287 174.759 -0.472 RESID 118 (S): CA 58.110 58.110 59.851 -1.741 RESID 118 (S): CB 63.750 63.750 63.296 0.454 RESID 118 (S): H 8.487 8.487 8.406 0.081 RESID 119 (A): N 126.082 126.082 122.610 3.472 RESID 119 (A): HA 4.439 4.439 4.108 0.331 RESID 119 (A): C 176.879 176.879 177.211 -0.332 RESID 119 (A): CA 52.449 52.449 52.670 -0.221 RESID 119 (A): CB 19.483 19.483 18.292 1.191 RESID 119 (A): H 8.295 8.295 7.938 0.357 N HA C CA CB H RESID 4 (G): 2.831 ----- -0.986 -0.256 ----- 0.269 RESID 5 (V): -0.597 -0.122 2.201 1.248 -1.452 0.619 RESID 6 (E): -1.174 0.083 -0.138 -0.105 -0.097 0.046 RESID 7 (G): -0.723 ----- 0.115 0.740 ----- 0.087 RESID 8 (R): -0.158 0.067 0.043 -0.467 -0.414 -0.326 RESID 9 (N): -2.319 -0.516 -1.531 0.107 -0.293 -0.391 RESID 10 (R): 1.476 0.258 ----- -4.220 0.914 0.088 RESID 11 (P): ----- -0.043 1.308 -0.535 -0.439 ----- RESID 12 (S): -0.058 -0.080 0.301 0.287 -0.800 0.327 RESID 13 (A): 2.348 0.183 ----- -1.212 0.570 -0.221 RESID 14 (P): ----- ----- 0.132 0.341 -0.329 ----- RESID 15 (L): -3.835 -0.118 -1.745 -0.013 1.682 -0.291 RESID 16 (D): -3.520 0.423 -1.788 -4.587 0.816 -1.084 RESID 17 (S): 0.183 0.063 0.695 1.181 ----- 0.466 RESID 18 (Q): 3.013 0.132 0.513 -0.552 -0.480 -0.008 RESID 19 (A): 2.102 0.083 1.475 -0.015 0.871 0.340 RESID 20 (A): -2.565 0.258 0.118 0.047 -0.185 0.792 RESID 21 (A): -1.864 0.168 0.683 -0.035 0.085 -0.090 RESID 22 (Q): 0.440 0.173 0.961 -0.225 -0.769 -0.209 RESID 23 (V): 1.967 0.313 0.149 0.162 -0.181 0.374 RESID 24 (A): -1.481 0.246 -1.035 0.207 -1.382 -0.089 RESID 25 (S): -2.359 -0.011 0.384 -0.186 -0.081 -0.229 RESID 26 (T): -0.408 0.423 -0.997 -0.151 -0.014 0.166 RESID 27 (L): -1.129 -0.462 -0.534 0.369 0.600 -0.588 RESID 28 (Q): -3.886 -0.253 0.522 -0.143 -0.882 0.355 RESID 29 (A): -3.576 -0.087 -2.296 -0.770 0.377 -0.641 RESID 30 (L): -4.671 0.101 -1.066 -1.369 0.728 -0.653 RESID 31 (A): 0.888 -0.014 -0.124 -1.504 -1.065 0.037 RESID 32 (T): 6.587 0.850 ----- -3.805 1.785 0.224 RESID 33 (P): ----- 0.258 -0.781 0.845 -0.140 ----- RESID 34 (S): -2.420 -0.156 0.070 0.381 -0.425 0.107 RESID 35 (R): -2.449 -0.056 -0.382 1.379 -1.100 -0.800 RESID 36 (L): -2.675 0.114 1.478 -0.546 -0.152 -0.316 RESID 37 (M): 1.185 -0.218 -1.430 2.776 1.211 0.264 RESID 38 (I): -1.374 -0.229 -1.112 0.454 0.628 -0.132 RESID 39 (L): -4.368 -0.213 -0.395 -0.240 0.899 0.004 RESID 40 (T): -5.843 0.041 0.948 -0.489 -0.299 -0.591 RESID 41 (Q): 1.535 -0.062 -0.316 -0.861 -0.911 -0.120 RESID 42 (L): -3.186 ----- -1.477 -1.748 -0.504 -0.349 RESID 43 (R): 1.831 -0.013 -0.758 -0.512 -0.684 -0.720 RESID 44 (N): -1.681 0.175 -1.189 -0.690 -0.051 -0.198 RESID 45 (G): 3.002 ----- ----- -0.491 ----- -0.209 RESID 46 (P): ----- ----- 2.252 -1.134 1.228 ----- RESID 47 (L): 1.798 0.322 ----- -0.962 6.487 0.155 RESID 48 (P): ----- ----- -1.218 -0.667 -0.160 ----- RESID 49 (V): 2.626 -0.122 -1.496 -0.588 0.499 0.201 RESID 50 (T): -4.688 0.079 0.197 -2.318 0.023 -0.437 RESID 51 (D): -2.057 -0.308 -3.913 -0.921 0.391 -1.076 RESID 52 (L): 0.004 -0.025 -1.270 0.298 -0.192 -0.597 RESID 53 (A): -0.776 -0.138 -0.523 0.758 -0.424 -0.028 RESID 54 (E): -4.298 0.059 0.599 0.004 -0.167 -0.331 RESID 55 (A): -1.684 0.028 1.057 -0.356 -0.822 -0.048 RESID 56 (I): -3.292 ----- -1.213 -0.686 -0.021 0.179 RESID 57 (G): -0.415 ----- -0.823 0.811 ----- -0.106 RESID 58 (M): -0.039 -0.234 -0.767 -1.677 7.013 -0.218 RESID 59 (E): 3.196 -0.041 2.239 0.285 0.023 0.368 RESID 60 (Q): 3.824 0.303 1.019 1.408 0.407 0.277 RESID 61 (S): -1.062 ----- 0.667 -0.791 ----- 0.931 RESID 62 (A): 1.957 0.241 1.281 -0.587 0.400 -1.272 RESID 63 (V): 0.029 ----- 0.069 0.372 -0.150 0.429 RESID 64 (S): 0.405 0.118 0.283 0.630 -0.264 0.595 RESID 65 (H): -0.892 0.097 0.218 0.271 0.078 -0.268 RESID 66 (Q): -3.028 0.177 0.643 -1.317 ----- -0.209 RESID 67 (L): -2.435 0.085 -0.125 -0.346 -0.650 0.072 RESID 68 (R): 0.933 0.057 0.058 -0.183 -0.531 -0.329 RESID 69 (V): -0.518 0.031 0.715 -0.025 0.401 -0.308 RESID 70 (L): -1.280 0.038 0.165 -0.103 0.632 0.217 RESID 71 (R): 2.720 -0.061 2.016 -0.391 0.420 0.395 RESID 72 (N): 3.115 ----- -0.300 0.301 0.066 0.257 RESID 73 (L): -0.759 0.102 -1.042 -1.058 1.242 0.471 RESID 74 (G): 1.679 ----- -1.379 0.815 ----- -0.159 RESID 75 (L): -4.459 ----- 1.258 0.679 1.458 0.065 RESID 76 (V): -1.400 -0.024 -0.315 -2.644 0.472 -0.301 RESID 77 (V): -1.815 0.844 -0.463 -0.885 ----- -0.234 RESID 78 (G): -1.645 ----- -0.562 0.096 ----- -0.176 RESID 79 (D): -0.679 -0.083 -0.160 0.323 0.991 0.028 RESID 80 (R): -2.795 0.089 0.757 0.036 -0.371 -0.008 RESID 81 (A): 0.459 -0.195 -0.345 0.626 -2.354 0.272 RESID 82 (G): 3.929 ----- -0.934 -0.686 ----- -0.108 RESID 83 (R): 5.161 -0.030 0.500 -0.347 -0.709 0.470 RESID 84 (S): 5.879 ----- 0.952 -0.666 0.373 0.468 RESID 85 (I): 0.056 ----- 0.994 0.916 -0.749 -0.048 RESID 86 (V): -8.406 0.200 0.546 -1.304 0.711 0.154 RESID 87 (Y): -2.292 -0.710 -1.758 0.175 1.817 -0.216 RESID 88 (S): -4.633 0.497 1.600 -1.202 -1.149 -0.515 RESID 89 (L): -2.562 0.690 1.108 -0.270 -0.628 0.420 RESID 90 (Y): -3.008 0.465 ----- 0.575 ----- -0.326 RESID 93 (H): ----- ----- 0.535 ----- ----- ----- RESID 94 (V): 3.342 -0.269 -0.650 0.906 1.039 -0.024 RESID 95 (A): -2.024 -0.154 -1.577 0.384 0.117 -1.046 RESID 96 (Q): -4.098 0.009 -0.290 0.251 -0.378 -0.491 RESID 97 (L): -0.300 -0.162 -0.632 1.083 -0.785 0.245 RESID 98 (L): -1.676 -0.028 -0.678 -0.618 0.728 -0.386 RESID 99 (D): -0.784 -0.235 0.734 0.448 -0.547 0.100 RESID 100 (E): -1.734 -0.116 0.419 -1.033 -0.341 0.422 RESID 101 (A): -0.150 -0.082 0.362 0.112 -0.744 0.145 RESID 102 (I): 1.063 -0.176 -0.114 0.243 0.967 0.022 RESID 103 (Y): 1.165 0.057 1.396 -0.978 0.154 0.157 RESID 104 (H): -1.913 0.127 -1.396 1.096 -0.584 0.074 RESID 105 (S): -1.248 ----- 0.712 0.685 0.477 -0.234 RESID 106 (E): -0.581 0.033 -0.884 -0.077 -0.437 0.450 RESID 107 (H): -2.125 0.223 -0.077 -1.196 -1.630 -0.538 RESID 108 (L): 1.599 -0.247 2.812 1.789 -1.401 0.064 RESID 109 (H): -8.213 -0.511 -1.319 0.764 -0.908 -0.537 RESID 110 (L): 1.995 0.361 -0.224 0.046 1.919 -0.178 RESID 111 (G): 3.563 ----- -1.147 -0.308 ----- -0.343 RESID 112 (L): 0.581 0.181 -0.302 -0.391 0.263 0.279 RESID 113 (S): 0.789 0.195 -0.863 -0.757 -0.504 0.637 RESID 114 (D): 0.337 -0.018 -0.451 -0.651 0.779 -0.380 RESID 115 (R): -0.826 0.239 -0.826 -1.044 0.517 -0.503 RESID 116 (H): 1.631 ----- ----- -0.599 0.510 -0.020 RESID 117 (P): ----- -0.037 0.109 0.234 -0.684 ----- RESID 118 (S): -1.899 0.387 -0.472 -1.741 0.454 0.081 RESID 119 (A): 3.472 0.331 -0.332 -0.221 1.191 0.357 DATA CS_STAT_INFO N RMS: 2.746 ppm Count: 107 Average Difference: 0.562 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 108 Average Difference: -0.055 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 108 Average Difference: 0.119 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 114 Average Difference: 0.282 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 101 Average Difference: -0.136 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 107 Average Difference: 0.058 +/- 0.406 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 174.760 0.416 RESID 3 (H): CA 55.900 55.900 55.775 0.125 RESID 3 (H): CB 30.029 30.029 30.047 -0.018 RESID 4 (G): N 110.613 110.613 111.014 -0.401 RESID 4 (G): C 174.068 174.068 174.466 -0.398 RESID 4 (G): CA 45.141 45.141 44.755 0.386 RESID 4 (G): H 8.500 8.500 8.341 0.159 RESID 5 (V): N 119.318 119.318 117.668 1.650 RESID 5 (V): HA 4.128 4.128 4.018 0.110 RESID 5 (V): C 176.361 176.361 175.900 0.461 RESID 5 (V): CA 61.987 61.987 62.870 -0.883 RESID 5 (V): CB 32.635 32.635 32.101 0.534 RESID 5 (V): H 8.094 8.094 8.244 -0.150 RESID 6 (E): N 124.369 124.369 119.920 4.449 RESID 6 (E): HA 4.288 4.288 4.080 0.208 RESID 6 (E): C 177.012 177.012 176.756 0.256 RESID 6 (E): CA 56.699 56.699 56.798 -0.099 RESID 6 (E): CB 30.029 30.029 30.113 -0.084 RESID 6 (E): H 8.545 8.545 7.942 0.603 RESID 7 (G): N 109.747 109.747 111.197 -1.450 RESID 7 (G): C 174.117 174.117 173.507 0.610 RESID 7 (G): CA 45.568 45.568 45.237 0.331 RESID 7 (G): H 8.352 8.352 8.327 0.025 RESID 8 (R): N 120.059 120.059 118.756 1.303 RESID 8 (R): HA 4.342 4.342 4.342 0.000 RESID 8 (R): C 176.016 176.016 175.286 0.730 RESID 8 (R): CA 55.833 55.833 55.755 0.078 RESID 8 (R): CB 30.444 30.444 30.792 -0.348 RESID 8 (R): H 8.084 8.084 7.966 0.118 RESID 9 (N): N 119.379 119.379 120.666 -1.287 RESID 9 (N): HA 4.332 4.332 4.888 -0.556 RESID 9 (N): C 174.667 174.667 174.610 0.057 RESID 9 (N): CA 53.441 53.441 52.508 0.933 RESID 9 (N): CB 38.480 38.480 40.394 -1.914 RESID 9 (N): H 8.411 8.411 8.552 -0.141 RESID 10 (R): N 121.700 121.700 123.019 -1.319 RESID 10 (R): HA 4.649 4.649 4.679 -0.030 RESID 10 (R): CA 53.147 53.147 54.125 -0.978 RESID 10 (R): CB 30.197 30.197 30.479 -0.281 RESID 10 (R): H 8.138 8.138 8.502 -0.364 RESID 11 (P): HA 4.443 4.443 4.450 -0.007 RESID 11 (P): C 176.815 176.815 176.005 0.810 RESID 11 (P): CA 63.177 63.177 62.694 0.482 RESID 11 (P): CB 31.820 31.820 30.821 0.999 RESID 12 (S): N 116.291 116.291 119.297 -3.006 RESID 12 (S): HA 4.418 4.418 4.472 -0.054 RESID 12 (S): C 173.702 173.702 174.718 -1.016 RESID 12 (S): CA 58.031 58.031 59.053 -1.022 RESID 12 (S): CB 64.032 64.032 63.639 0.393 RESID 12 (S): H 8.325 8.325 8.397 -0.072 RESID 13 (A): N 126.862 126.862 127.100 -0.238 RESID 13 (A): HA 4.388 4.388 4.132 0.256 RESID 13 (A): CA 50.458 50.458 51.672 -1.214 RESID 13 (A): CB 18.257 18.257 17.484 0.773 RESID 13 (A): H 8.166 8.166 8.162 0.004 RESID 14 (P): C 176.368 176.368 177.157 -0.789 RESID 14 (P): CA 62.937 62.937 62.169 0.768 RESID 14 (P): CB 32.022 32.022 32.021 0.001 RESID 15 (L): N 120.969 120.969 121.529 -0.560 RESID 15 (L): HA 4.258 4.258 4.284 -0.026 RESID 15 (L): C 176.124 176.124 176.808 -0.684 RESID 15 (L): CA 54.527 54.527 54.804 -0.278 RESID 15 (L): CB 43.418 43.418 38.540 4.878 RESID 15 (L): H 7.875 7.875 8.534 -0.658 RESID 16 (D): N 121.780 121.780 122.779 -0.999 RESID 16 (D): HA 4.593 4.593 4.787 -0.194 RESID 16 (D): C 176.208 176.208 178.057 -1.849 RESID 16 (D): CA 52.468 52.468 56.591 -4.123 RESID 16 (D): CB 41.629 41.629 41.505 0.124 RESID 16 (D): H 7.850 7.850 8.642 -0.792 RESID 17 (S): N 114.435 114.435 116.096 -1.661 RESID 17 (S): HA 4.120 4.120 4.043 0.077 RESID 17 (S): C 177.207 177.207 176.346 0.861 RESID 17 (S): CA 62.322 62.322 61.442 0.880 RESID 17 (S): H 8.658 8.658 8.404 0.254 RESID 18 (Q): N 122.403 122.403 122.163 0.240 RESID 18 (Q): HA 4.197 4.197 4.076 0.121 RESID 18 (Q): C 178.715 178.715 177.416 1.299 RESID 18 (Q): CA 58.113 58.113 58.754 -0.641 RESID 18 (Q): CB 28.040 28.040 28.629 -0.589 RESID 18 (Q): H 8.140 8.140 8.450 -0.310 RESID 19 (A): N 124.743 124.743 122.068 2.675 RESID 19 (A): HA 4.176 4.176 4.045 0.131 RESID 19 (A): C 180.616 180.616 179.352 1.264 RESID 19 (A): CA 54.605 54.605 54.834 -0.229 RESID 19 (A): CB 19.028 19.028 18.116 0.912 RESID 19 (A): H 8.455 8.455 7.822 0.633 RESID 20 (A): N 119.089 119.089 120.931 -1.842 RESID 20 (A): HA 4.179 4.179 4.018 0.161 RESID 20 (A): C 179.239 179.239 179.405 -0.166 RESID 20 (A): CA 55.271 55.271 54.898 0.373 RESID 20 (A): CB 18.192 18.192 18.326 -0.134 RESID 20 (A): H 8.993 8.993 7.904 1.089 RESID 21 (A): N 119.226 119.226 121.210 -1.984 RESID 21 (A): HA 4.060 4.060 3.927 0.133 RESID 21 (A): C 180.230 180.230 179.631 0.599 RESID 21 (A): CA 55.143 55.143 55.112 0.031 RESID 21 (A): CB 18.028 18.028 18.051 -0.023 RESID 21 (A): H 7.724 7.724 8.064 -0.340 RESID 22 (Q): N 119.310 119.310 119.021 0.289 RESID 22 (Q): HA 4.129 4.129 3.983 0.146 RESID 22 (Q): C 179.319 179.319 178.394 0.925 RESID 22 (Q): CA 58.762 58.762 59.055 -0.293 RESID 22 (Q): CB 28.029 28.029 28.821 -0.792 RESID 22 (Q): H 7.638 7.638 8.398 -0.760 RESID 23 (V): N 121.565 121.565 119.955 1.610 RESID 23 (V): HA 3.966 3.966 3.691 0.275 RESID 23 (V): C 178.026 178.026 177.896 0.130 RESID 23 (V): CA 66.142 66.142 66.109 0.033 RESID 23 (V): CB 30.966 30.966 31.375 -0.409 RESID 23 (V): H 8.442 8.442 8.010 0.432 RESID 24 (A): N 121.400 121.400 121.969 -0.569 RESID 24 (A): HA 4.096 4.096 3.947 0.149 RESID 24 (A): C 178.758 178.758 179.998 -1.240 RESID 24 (A): CA 55.915 55.915 55.445 0.470 RESID 24 (A): CB 16.650 16.650 18.035 -1.385 RESID 24 (A): H 8.495 8.495 8.575 -0.080 RESID 25 (S): N 112.138 112.138 115.101 -2.963 RESID 25 (S): HA 4.093 4.093 4.146 -0.053 RESID 25 (S): C 177.271 177.271 176.755 0.516 RESID 25 (S): CA 62.166 62.166 62.306 -0.140 RESID 25 (S): CB 63.032 63.032 63.068 -0.036 RESID 25 (S): H 7.936 7.936 8.379 -0.443 RESID 26 (T): N 119.701 119.701 119.696 0.005 RESID 26 (T): HA 4.380 4.380 4.052 0.328 RESID 26 (T): C 175.456 175.456 176.307 -0.851 RESID 26 (T): CA 67.129 67.129 67.024 0.105 RESID 26 (T): CB 68.800 68.800 68.604 0.196 RESID 26 (T): H 7.775 7.775 7.731 0.044 RESID 27 (L): N 119.270 119.270 120.561 -1.291 RESID 27 (L): HA 3.563 3.563 4.009 -0.446 RESID 27 (L): C 178.390 178.390 179.002 -0.612 RESID 27 (L): CA 57.669 57.669 57.451 0.218 RESID 27 (L): CB 42.030 42.030 41.293 0.737 RESID 27 (L): H 8.006 8.006 8.360 -0.354 RESID 28 (Q): N 115.843 115.843 119.449 -3.606 RESID 28 (Q): HA 3.804 3.804 4.067 -0.263 RESID 28 (Q): C 178.657 178.657 177.950 0.707 RESID 28 (Q): CA 58.712 58.712 58.723 -0.011 RESID 28 (Q): CB 28.029 28.029 28.972 -0.943 RESID 28 (Q): H 8.485 8.485 8.023 0.462 RESID 29 (A): N 118.779 118.779 122.802 -4.023 RESID 29 (A): HA 4.008 4.008 4.085 -0.077 RESID 29 (A): C 178.259 178.259 179.987 -1.728 RESID 29 (A): CA 53.962 53.962 54.904 -0.942 RESID 29 (A): CB 18.738 18.738 18.484 0.254 RESID 29 (A): H 7.432 7.432 7.913 -0.481 RESID 30 (L): N 113.442 113.442 117.234 -3.792 RESID 30 (L): HA 3.996 3.996 3.933 0.063 RESID 30 (L): C 175.924 175.924 177.891 -1.967 RESID 30 (L): CA 55.564 55.564 56.753 -1.189 RESID 30 (L): CB 42.266 42.266 40.653 1.613 RESID 30 (L): H 7.311 7.311 8.005 -0.694 RESID 31 (A): N 119.563 119.563 118.680 0.883 RESID 31 (A): HA 4.172 4.172 4.190 -0.018 RESID 31 (A): C 176.316 176.316 176.562 -0.246 RESID 31 (A): CA 51.656 51.656 53.100 -1.444 RESID 31 (A): CB 18.077 18.077 19.239 -1.162 RESID 31 (A): H 7.223 7.223 7.120 0.103 RESID 32 (T): N 114.613 114.613 107.954 6.659 RESID 32 (T): HA 4.950 4.950 4.125 0.825 RESID 32 (T): CA 58.129 58.129 62.103 -3.974 RESID 32 (T): CB 69.098 69.098 67.621 1.477 RESID 32 (T): H 8.399 8.399 8.166 0.233 RESID 33 (P): HA 4.438 4.438 4.163 0.275 RESID 33 (P): C 178.207 178.207 178.919 -0.712 RESID 33 (P): CA 66.905 66.905 65.720 1.185 RESID 33 (P): CB 31.264 31.264 31.471 -0.207 RESID 34 (S): N 110.767 110.767 112.595 -1.828 RESID 34 (S): HA 4.026 4.026 4.236 -0.210 RESID 34 (S): C 176.742 176.742 176.852 -0.110 RESID 34 (S): CA 61.782 61.782 61.542 0.240 RESID 34 (S): CB 62.432 62.432 62.762 -0.330 RESID 34 (S): H 8.407 8.407 8.345 0.062 RESID 35 (R): N 120.135 120.135 121.898 -1.763 RESID 35 (R): HA 4.054 4.054 4.088 -0.034 RESID 35 (R): C 178.283 178.283 178.781 -0.498 RESID 35 (R): CA 60.532 60.532 58.663 1.869 RESID 35 (R): CB 28.953 28.953 29.566 -0.613 RESID 35 (R): H 7.341 7.341 7.555 -0.214 RESID 36 (L): N 118.454 118.454 121.996 -3.542 RESID 36 (L): HA 4.054 4.054 4.047 0.007 RESID 36 (L): C 180.643 180.643 178.988 1.655 RESID 36 (L): CA 57.809 57.809 58.423 -0.614 RESID 36 (L): CB 41.778 41.778 41.188 0.590 RESID 36 (L): H 8.226 8.226 8.206 0.020 RESID 37 (M): N 121.073 121.073 119.862 1.211 RESID 37 (M): HA 3.928 3.928 4.178 -0.250 RESID 37 (M): C 177.671 177.671 179.295 -1.624 RESID 37 (M): CA 60.613 60.613 57.668 2.945 RESID 37 (M): CB 33.128 33.128 31.658 1.470 RESID 37 (M): H 8.447 8.447 8.028 0.419 RESID 38 (I): N 118.239 118.239 119.228 -0.989 RESID 38 (I): HA 3.440 3.440 3.758 -0.318 RESID 38 (I): C 177.092 177.092 178.497 -1.405 RESID 38 (I): CA 65.675 65.675 63.931 1.744 RESID 38 (I): CB 38.255 38.255 36.492 1.763 RESID 38 (I): H 7.763 7.763 8.044 -0.281 RESID 39 (L): N 116.073 116.073 121.544 -5.471 RESID 39 (L): HA 3.826 3.826 4.052 -0.226 RESID 39 (L): C 178.941 178.941 178.451 0.490 RESID 39 (L): CA 58.031 58.031 58.573 -0.542 RESID 39 (L): CB 41.780 41.780 41.378 0.402 RESID 39 (L): H 8.538 8.538 8.591 -0.053 RESID 40 (T): N 106.678 106.678 113.501 -6.823 RESID 40 (T): HA 3.932 3.932 3.940 -0.008 RESID 40 (T): C 177.747 177.747 176.996 0.751 RESID 40 (T): CA 65.536 65.536 65.975 -0.439 RESID 40 (T): CB 68.360 68.360 68.222 0.139 RESID 40 (T): H 8.086 8.086 8.546 -0.460 RESID 41 (Q): N 122.344 122.344 121.022 1.322 RESID 41 (Q): HA 4.006 4.006 4.033 -0.027 RESID 41 (Q): C 178.348 178.348 178.399 -0.051 RESID 41 (Q): CA 57.925 57.925 58.782 -0.857 RESID 41 (Q): CB 27.520 27.520 28.616 -1.096 RESID 41 (Q): H 7.593 7.593 7.609 -0.016 RESID 42 (L): N 116.302 116.302 119.008 -2.706 RESID 42 (L): C 178.418 178.418 178.530 -0.112 RESID 42 (L): CA 55.531 55.531 57.302 -1.771 RESID 42 (L): CB 41.349 41.349 41.906 -0.557 RESID 42 (L): H 7.570 7.570 7.715 -0.145 RESID 43 (R): N 119.954 119.954 116.771 3.183 RESID 43 (R): HA 3.915 3.915 4.035 -0.120 RESID 43 (R): C 177.205 177.205 177.582 -0.377 RESID 43 (R): CA 58.704 58.704 58.389 0.315 RESID 43 (R): CB 29.443 29.443 30.252 -0.809 RESID 43 (R): H 7.612 7.612 8.298 -0.686 RESID 44 (N): N 114.682 114.682 116.280 -1.598 RESID 44 (N): HA 4.760 4.760 4.685 0.075 RESID 44 (N): C 174.507 174.507 175.393 -0.886 RESID 44 (N): CA 53.953 53.953 54.669 -0.716 RESID 44 (N): CB 39.030 39.030 40.040 -1.010 RESID 44 (N): H 7.567 7.567 7.627 -0.060 RESID 45 (G): N 109.113 109.113 106.459 2.654 RESID 45 (G): CA 44.268 44.268 45.172 -0.904 RESID 45 (G): H 7.361 7.361 7.571 -0.210 RESID 46 (P): C 178.412 178.412 175.862 2.550 RESID 46 (P): CA 62.580 62.580 64.259 -1.679 RESID 46 (P): CB 33.129 33.129 31.904 1.225 RESID 47 (L): N 120.363 120.363 126.261 -5.898 RESID 47 (L): HA 5.031 5.031 4.732 0.299 RESID 47 (L): CA 52.550 52.550 52.211 0.339 RESID 47 (L): CB 48.210 48.210 43.152 5.058 RESID 47 (L): H 8.252 8.252 8.481 -0.229 RESID 48 (P): C 177.313 177.313 178.226 -0.913 RESID 48 (P): CA 61.835 61.835 62.879 -1.044 RESID 48 (P): CB 32.383 32.383 32.562 -0.179 RESID 49 (V): N 119.384 119.384 123.745 -4.361 RESID 49 (V): HA 3.607 3.607 3.620 -0.013 RESID 49 (V): C 176.710 176.710 178.135 -1.425 RESID 49 (V): CA 66.188 66.188 66.986 -0.798 RESID 49 (V): CB 31.581 31.581 31.534 0.047 RESID 49 (V): H 9.074 9.074 8.530 0.544 RESID 50 (T): N 111.293 111.293 109.919 1.374 RESID 50 (T): HA 4.181 4.181 4.112 0.069 RESID 50 (T): C 176.717 176.717 175.927 0.790 RESID 50 (T): CA 65.063 65.063 65.663 -0.600 RESID 50 (T): CB 68.032 68.032 68.430 -0.398 RESID 50 (T): H 7.848 7.848 8.131 -0.283 RESID 51 (D): N 120.138 120.138 122.801 -2.663 RESID 51 (D): HA 4.205 4.205 4.479 -0.274 RESID 51 (D): C 174.723 174.723 178.411 -3.688 RESID 51 (D): CA 56.781 56.781 57.179 -0.398 RESID 51 (D): CB 41.111 41.111 40.110 1.001 RESID 51 (D): H 7.108 7.108 8.184 -1.076 RESID 52 (L): N 121.089 121.089 121.949 -0.860 RESID 52 (L): HA 3.985 3.985 4.010 -0.025 RESID 52 (L): C 177.089 177.089 178.365 -1.276 RESID 52 (L): CA 58.161 58.161 58.053 0.108 RESID 52 (L): CB 41.780 41.780 41.151 0.629 RESID 52 (L): H 7.943 7.943 8.453 -0.510 RESID 53 (A): N 119.237 119.237 121.522 -2.285 RESID 53 (A): HA 3.872 3.872 3.847 0.025 RESID 53 (A): C 179.466 179.466 179.625 -0.159 RESID 53 (A): CA 55.663 55.663 55.389 0.274 RESID 53 (A): CB 17.619 17.619 17.953 -0.334 RESID 53 (A): H 8.480 8.480 8.070 0.410 RESID 54 (E): N 115.655 115.655 119.074 -3.419 RESID 54 (E): HA 4.054 4.054 3.992 0.062 RESID 54 (E): C 179.073 179.073 178.160 0.913 RESID 54 (E): CA 58.827 58.827 58.833 -0.006 RESID 54 (E): CB 29.400 29.400 29.362 0.038 RESID 54 (E): H 7.705 7.705 7.871 -0.166 RESID 55 (A): N 120.276 120.276 121.025 -0.749 RESID 55 (A): HA 4.137 4.137 4.110 0.027 RESID 55 (A): C 179.771 179.771 179.198 0.573 RESID 55 (A): CA 54.661 54.661 54.402 0.259 RESID 55 (A): CB 18.235 18.235 19.005 -0.770 RESID 55 (A): H 7.928 7.928 7.677 0.251 RESID 56 (I): N 107.195 107.195 117.089 -9.894 RESID 56 (I): C 176.053 176.053 176.259 -0.206 RESID 56 (I): CA 60.551 60.551 62.858 -2.307 RESID 56 (I): CB 38.497 38.497 39.103 -0.606 RESID 56 (I): H 7.507 7.507 8.263 -0.756 RESID 57 (G): N 111.108 111.108 106.719 4.389 RESID 57 (G): C 174.421 174.421 173.784 0.637 RESID 57 (G): CA 46.960 46.960 44.659 2.301 RESID 57 (G): H 7.757 7.757 7.779 -0.022 RESID 58 (M): N 118.089 118.089 118.820 -0.731 RESID 58 (M): HA 3.933 3.933 4.031 -0.098 RESID 58 (M): C 174.157 174.157 174.883 -0.726 RESID 58 (M): CA 54.091 54.091 56.769 -2.678 RESID 58 (M): CB 38.062 38.062 31.195 6.867 RESID 58 (M): H 7.659 7.659 8.175 -0.516 RESID 59 (E): N 121.656 121.656 119.617 2.039 RESID 59 (E): HA 4.340 4.340 4.298 0.042 RESID 59 (E): C 178.355 178.355 176.157 2.198 RESID 59 (E): CA 56.643 56.643 56.647 -0.004 RESID 59 (E): CB 30.029 30.029 30.059 -0.030 RESID 59 (E): H 8.523 8.523 8.364 0.159 RESID 60 (Q): N 123.686 123.686 119.149 4.537 RESID 60 (Q): HA 4.214 4.214 4.278 -0.064 RESID 60 (Q): C 177.961 177.961 177.614 0.347 RESID 60 (Q): CA 60.616 60.616 57.884 2.732 RESID 60 (Q): CB 29.015 29.015 28.307 0.708 RESID 60 (Q): H 9.009 9.009 8.600 0.409 RESID 61 (S): N 115.101 115.101 116.770 -1.669 RESID 61 (S): C 176.801 176.801 176.218 0.583 RESID 61 (S): CA 61.213 61.213 60.430 0.783 RESID 61 (S): H 8.964 8.964 8.459 0.505 RESID 62 (A): N 126.069 126.069 122.761 3.308 RESID 62 (A): HA 4.351 4.351 4.035 0.316 RESID 62 (A): C 180.635 180.635 179.274 1.361 RESID 62 (A): CA 54.258 54.258 54.694 -0.437 RESID 62 (A): CB 18.623 18.623 18.249 0.374 RESID 62 (A): H 7.103 7.103 8.102 -0.999 RESID 63 (V): N 119.252 119.252 119.654 -0.402 RESID 63 (V): C 177.842 177.842 177.893 -0.051 RESID 63 (V): CA 66.798 66.798 65.797 1.001 RESID 63 (V): CB 31.264 31.264 31.607 -0.343 RESID 63 (V): H 7.971 7.971 7.370 0.601 RESID 64 (S): N 115.494 115.494 114.888 0.606 RESID 64 (S): HA 4.034 4.034 3.964 0.070 RESID 64 (S): C 176.835 176.835 176.671 0.164 RESID 64 (S): CA 62.400 62.400 61.959 0.441 RESID 64 (S): CB 62.752 62.752 63.191 -0.439 RESID 64 (S): H 8.743 8.743 8.525 0.218 RESID 65 (H): N 120.010 120.010 120.265 -0.255 RESID 65 (H): HA 4.360 4.360 4.239 0.121 RESID 65 (H): C 177.731 177.731 177.964 -0.233 RESID 65 (H): CA 59.998 59.998 58.883 1.115 RESID 65 (H): CB 29.934 29.934 29.185 0.749 RESID 65 (H): H 7.804 7.804 8.408 -0.604 RESID 66 (Q): N 115.590 115.590 119.320 -3.730 RESID 66 (Q): HA 4.035 4.035 4.023 0.012 RESID 66 (Q): C 179.055 179.055 178.672 0.383 RESID 66 (Q): CA 57.530 57.530 58.983 -1.453 RESID 66 (Q): H 7.751 7.751 7.995 -0.244 RESID 67 (L): N 118.746 118.746 120.011 -1.265 RESID 67 (L): HA 3.947 3.947 4.016 -0.069 RESID 67 (L): C 178.334 178.334 179.204 -0.870 RESID 67 (L): CA 57.846 57.846 57.955 -0.109 RESID 67 (L): CB 41.103 41.103 41.104 -0.001 RESID 67 (L): H 8.648 8.648 8.102 0.546 RESID 68 (R): N 119.610 119.610 118.971 0.639 RESID 68 (R): HA 3.943 3.943 4.008 -0.065 RESID 68 (R): C 178.807 178.807 178.944 -0.137 RESID 68 (R): CA 59.377 59.377 59.629 -0.252 RESID 68 (R): CB 29.475 29.475 30.076 -0.602 RESID 68 (R): H 7.607 7.607 8.219 -0.612 RESID 69 (V): N 119.719 119.719 120.147 -0.428 RESID 69 (V): HA 3.633 3.633 3.750 -0.117 RESID 69 (V): C 178.690 178.690 178.508 0.182 RESID 69 (V): CA 66.454 66.454 66.216 0.238 RESID 69 (V): CB 31.779 31.779 31.378 0.401 RESID 69 (V): H 7.259 7.259 8.072 -0.813 RESID 70 (L): N 117.532 117.532 119.600 -2.068 RESID 70 (L): HA 3.948 3.948 4.051 -0.103 RESID 70 (L): C 179.144 179.144 178.910 0.234 RESID 70 (L): CA 57.750 57.750 57.730 0.020 RESID 70 (L): CB 41.860 41.860 41.075 0.785 RESID 70 (L): H 8.375 8.375 8.068 0.307 RESID 71 (R): N 122.498 122.498 120.498 2.000 RESID 71 (R): HA 3.931 3.931 4.024 -0.093 RESID 71 (R): C 180.499 180.499 178.701 1.798 RESID 71 (R): CA 58.777 58.777 59.097 -0.320 RESID 71 (R): CB 30.155 30.155 29.845 0.310 RESID 71 (R): H 8.822 8.822 8.462 0.360 RESID 72 (N): N 121.816 121.816 116.910 4.906 RESID 72 (N): C 177.170 177.170 177.799 -0.629 RESID 72 (N): CA 55.777 55.777 55.722 0.055 RESID 72 (N): CB 37.734 37.734 38.419 -0.685 RESID 72 (N): H 8.144 8.144 7.889 0.255 RESID 73 (L): N 117.044 117.044 117.878 -0.834 RESID 73 (L): HA 4.345 4.345 4.123 0.222 RESID 73 (L): C 176.984 176.984 178.232 -1.248 RESID 73 (L): CA 55.125 55.125 56.383 -1.258 RESID 73 (L): CB 43.269 43.269 42.302 0.967 RESID 73 (L): H 7.804 7.804 7.394 0.410 RESID 74 (G): N 106.621 106.621 105.052 1.569 RESID 74 (G): C 173.266 173.266 174.374 -1.108 RESID 74 (G): CA 46.022 46.022 45.180 0.842 RESID 74 (G): H 7.851 7.851 8.317 -0.466 RESID 75 (L): N 114.582 114.582 118.853 -4.271 RESID 75 (L): C 177.562 177.562 176.417 1.145 RESID 75 (L): CA 56.031 56.031 55.188 0.843 RESID 75 (L): CB 44.444 44.444 43.054 1.390 RESID 75 (L): H 7.808 7.808 7.841 -0.033 RESID 76 (V): N 110.980 110.980 112.767 -1.787 RESID 76 (V): HA 4.527 4.527 4.718 -0.191 RESID 76 (V): C 173.922 173.922 174.180 -0.258 RESID 76 (V): CA 57.943 57.943 60.209 -2.266 RESID 76 (V): CB 36.029 36.029 35.426 0.603 RESID 76 (V): H 7.079 7.079 7.387 -0.308 RESID 77 (V): N 118.619 118.619 120.559 -1.940 RESID 77 (V): HA 5.302 5.302 4.566 0.736 RESID 77 (V): C 174.041 174.041 174.286 -0.245 RESID 77 (V): CA 59.999 59.999 60.765 -0.766 RESID 77 (V): H 9.024 9.024 9.302 -0.278 RESID 78 (G): N 109.451 109.451 110.248 -0.797 RESID 78 (G): C 172.225 172.225 172.362 -0.137 RESID 78 (G): CA 44.462 44.462 44.442 0.020 RESID 78 (G): H 8.265 8.265 8.430 -0.165 RESID 79 (D): N 122.826 122.826 124.822 -1.996 RESID 79 (D): HA 4.746 4.746 4.849 -0.103 RESID 79 (D): C 174.817 174.817 175.361 -0.544 RESID 79 (D): CA 53.111 53.111 52.071 1.040 RESID 79 (D): CB 43.655 43.655 42.601 1.054 RESID 79 (D): H 8.479 8.479 8.503 -0.024 RESID 80 (R): N 122.613 122.613 124.524 -1.911 RESID 80 (R): HA 4.412 4.412 4.241 0.171 RESID 80 (R): C 175.546 175.546 174.506 1.040 RESID 80 (R): CA 56.318 56.318 54.790 1.528 RESID 80 (R): CB 30.376 30.376 29.971 0.405 RESID 80 (R): H 8.580 8.580 8.349 0.231 RESID 81 (A): N 129.263 129.263 127.613 1.650 RESID 81 (A): HA 4.452 4.452 4.573 -0.121 RESID 81 (A): C 177.126 177.126 177.596 -0.470 RESID 81 (A): CA 51.620 51.620 51.321 0.299 RESID 81 (A): CB 19.260 19.260 20.919 -1.659 RESID 81 (A): H 8.396 8.396 7.966 0.430 RESID 82 (G): N 112.739 112.739 108.142 4.597 RESID 82 (G): C 174.856 174.856 175.745 -0.889 RESID 82 (G): CA 46.392 46.392 46.501 -0.109 RESID 82 (G): H 8.641 8.641 8.605 0.036 RESID 83 (R): N 124.780 124.780 118.889 5.891 RESID 83 (R): HA 4.323 4.323 4.344 -0.021 RESID 83 (R): C 176.339 176.339 176.070 0.269 RESID 83 (R): CA 56.690 56.690 57.157 -0.467 RESID 83 (R): CB 30.221 30.221 31.110 -0.889 RESID 83 (R): H 8.728 8.728 8.198 0.530 RESID 84 (S): N 114.678 114.678 109.475 5.203 RESID 84 (S): C 172.869 172.869 171.981 0.888 RESID 84 (S): CA 56.834 56.834 57.686 -0.852 RESID 84 (S): CB 65.191 65.191 65.275 -0.084 RESID 84 (S): H 7.821 7.821 7.511 0.310 RESID 85 (I): N 122.996 122.996 122.691 0.305 RESID 85 (I): C 175.521 175.521 174.202 1.319 RESID 85 (I): CA 60.235 60.235 59.330 0.905 RESID 85 (I): CB 38.136 38.136 39.220 -1.084 RESID 85 (I): H 8.232 8.232 8.345 -0.113 RESID 86 (V): N 121.845 121.845 129.687 -7.842 RESID 86 (V): HA 4.310 4.310 4.249 0.061 RESID 86 (V): C 174.818 174.818 174.369 0.449 RESID 86 (V): CA 59.738 59.738 61.429 -1.691 RESID 86 (V): CB 34.221 34.221 32.907 1.314 RESID 86 (V): H 8.495 8.495 8.304 0.191 RESID 87 (Y): N 125.020 125.020 128.636 -3.616 RESID 87 (Y): HA 4.319 4.319 4.938 -0.619 RESID 87 (Y): C 173.808 173.808 175.347 -1.539 RESID 87 (Y): CA 57.465 57.465 58.187 -0.722 RESID 87 (Y): CB 41.480 41.480 39.236 2.244 RESID 87 (Y): H 8.488 8.488 8.858 -0.370 RESID 88 (S): N 110.681 110.681 114.709 -4.028 RESID 88 (S): HA 5.414 5.414 4.861 0.553 RESID 88 (S): C 174.693 174.693 173.044 1.649 RESID 88 (S): CA 56.113 56.113 56.516 -0.403 RESID 88 (S): CB 66.309 66.309 65.956 0.353 RESID 88 (S): H 8.718 8.718 9.160 -0.442 RESID 89 (L): N 119.612 119.612 121.770 -2.158 RESID 89 (L): HA 4.927 4.927 4.292 0.635 RESID 89 (L): C 179.031 179.031 177.816 1.215 RESID 89 (L): CA 55.325 55.325 55.162 0.163 RESID 89 (L): CB 41.720 41.720 41.014 0.706 RESID 89 (L): H 9.034 9.034 8.540 0.494 RESID 90 (Y): N 120.540 120.540 124.068 -3.528 RESID 90 (Y): HA 4.622 4.622 4.215 0.407 RESID 90 (Y): CA 61.712 61.712 60.734 0.978 RESID 90 (Y): H 8.075 8.075 8.414 -0.339 RESID 93 (H): C 177.850 177.850 177.621 0.229 RESID 94 (V): N 120.211 120.211 119.848 0.363 RESID 94 (V): HA 3.501 3.501 3.746 -0.245 RESID 94 (V): C 176.785 176.785 176.928 -0.143 RESID 94 (V): CA 66.666 66.666 65.578 1.088 RESID 94 (V): CB 31.637 31.637 31.528 0.109 RESID 94 (V): H 8.164 8.164 8.190 -0.026 RESID 95 (A): N 119.221 119.221 120.653 -1.432 RESID 95 (A): HA 3.790 3.790 3.921 -0.131 RESID 95 (A): C 177.979 177.979 179.305 -1.326 RESID 95 (A): CA 55.479 55.479 55.180 0.299 RESID 95 (A): CB 18.110 18.110 18.082 0.028 RESID 95 (A): H 6.942 6.942 7.967 -1.025 RESID 96 (Q): N 115.416 115.416 119.409 -3.993 RESID 96 (Q): HA 4.035 4.035 4.229 -0.194 RESID 96 (Q): C 177.993 177.993 178.308 -0.315 RESID 96 (Q): CA 58.842 58.842 58.354 0.488 RESID 96 (Q): CB 28.029 28.029 28.453 -0.424 RESID 96 (Q): H 7.795 7.795 7.743 0.052 RESID 97 (L): N 120.758 120.758 121.464 -0.706 RESID 97 (L): HA 3.849 3.849 4.082 -0.233 RESID 97 (L): C 177.974 177.974 178.652 -0.678 RESID 97 (L): CA 59.282 59.282 58.224 1.058 RESID 97 (L): CB 41.046 41.046 41.819 -0.773 RESID 97 (L): H 8.197 8.197 7.893 0.304 RESID 98 (L): N 117.567 117.567 119.373 -1.806 RESID 98 (L): HA 3.830 3.830 3.968 -0.138 RESID 98 (L): C 178.219 178.219 179.331 -1.112 RESID 98 (L): CA 57.730 57.730 58.369 -0.639 RESID 98 (L): CB 41.862 41.862 40.291 1.571 RESID 98 (L): H 7.660 7.660 8.064 -0.404 RESID 99 (D): N 118.607 118.607 120.081 -1.474 RESID 99 (D): HA 4.109 4.109 4.403 -0.294 RESID 99 (D): C 179.382 179.382 179.346 0.036 RESID 99 (D): CA 58.035 58.035 57.673 0.362 RESID 99 (D): CB 39.839 39.839 40.166 -0.327 RESID 99 (D): H 8.295 8.295 8.236 0.059 RESID 100 (E): N 117.542 117.542 119.699 -2.157 RESID 100 (E): HA 3.849 3.849 4.215 -0.366 RESID 100 (E): C 179.389 179.389 179.022 0.367 RESID 100 (E): CA 58.023 58.023 58.989 -0.966 RESID 100 (E): CB 29.029 29.029 29.535 -0.506 RESID 100 (E): H 8.334 8.334 7.903 0.431 RESID 101 (A): N 122.890 122.890 123.076 -0.186 RESID 101 (A): HA 3.998 3.998 4.141 -0.143 RESID 101 (A): C 180.184 180.184 179.560 0.624 RESID 101 (A): CA 55.520 55.520 55.251 0.269 RESID 101 (A): CB 17.619 17.619 18.510 -0.891 RESID 101 (A): H 8.550 8.550 8.402 0.148 RESID 102 (I): N 119.952 119.952 119.735 0.217 RESID 102 (I): HA 3.589 3.589 3.739 -0.150 RESID 102 (I): C 178.114 178.114 176.909 1.205 RESID 102 (I): CA 65.376 65.376 64.077 1.299 RESID 102 (I): CB 38.029 38.029 37.923 0.106 RESID 102 (I): H 8.493 8.493 8.570 -0.077 RESID 103 (Y): N 120.625 120.625 120.706 -0.081 RESID 103 (Y): HA 4.171 4.171 4.130 0.041 RESID 103 (Y): C 179.772 179.772 177.571 2.201 RESID 103 (Y): CA 60.724 60.724 61.616 -0.892 RESID 103 (Y): CB 37.500 37.500 38.171 -0.671 RESID 103 (Y): H 8.520 8.520 8.029 0.491 RESID 104 (H): N 117.456 117.456 119.393 -1.937 RESID 104 (H): HA 4.425 4.425 4.333 0.092 RESID 104 (H): C 176.377 176.377 177.039 -0.662 RESID 104 (H): CA 60.043 60.043 58.667 1.376 RESID 104 (H): CB 29.029 29.029 29.551 -0.522 RESID 104 (H): H 8.622 8.622 8.383 0.239 RESID 105 (S): N 113.596 113.596 114.024 -0.428 RESID 105 (S): C 176.712 176.712 176.608 0.104 RESID 105 (S): CA 61.852 61.852 60.833 1.019 RESID 105 (S): CB 63.550 63.550 63.367 0.183 RESID 105 (S): H 7.900 7.900 7.991 -0.091 RESID 106 (E): N 119.022 119.022 121.722 -2.700 RESID 106 (E): HA 4.013 4.013 4.083 -0.070 RESID 106 (E): C 177.902 177.902 177.885 0.017 RESID 106 (E): CA 58.031 58.031 58.751 -0.720 RESID 106 (E): CB 29.279 29.279 29.723 -0.444 RESID 106 (E): H 8.181 8.181 8.306 -0.125 RESID 107 (H): N 116.482 116.482 116.636 -0.154 RESID 107 (H): HA 4.407 4.407 4.442 -0.035 RESID 107 (H): C 175.575 175.575 174.688 0.887 RESID 107 (H): CA 57.343 57.343 56.294 1.048 RESID 107 (H): CB 28.580 28.580 29.884 -1.304 RESID 107 (H): H 7.770 7.770 7.882 -0.112 RESID 108 (L): N 120.346 120.346 121.986 -1.640 RESID 108 (L): HA 4.054 4.054 4.152 -0.098 RESID 108 (L): C 177.404 177.404 175.124 2.280 RESID 108 (L): CA 55.991 55.991 54.541 1.450 RESID 108 (L): CB 42.030 42.030 40.649 1.381 RESID 108 (L): H 7.682 7.682 6.933 0.749 RESID 109 (H): N 117.222 117.222 122.840 -5.618 RESID 109 (H): HA 4.054 4.054 4.708 -0.654 RESID 109 (H): C 174.606 174.606 175.209 -0.603 RESID 109 (H): CA 56.029 56.029 54.971 1.058 RESID 109 (H): CB 28.517 28.517 32.362 -3.845 RESID 109 (H): H 8.030 8.030 7.667 0.363 RESID 110 (L): N 121.114 121.114 122.599 -1.485 RESID 110 (L): HA 4.298 4.298 4.207 0.091 RESID 110 (L): C 178.028 178.028 177.788 0.240 RESID 110 (L): CA 55.574 55.574 55.591 -0.017 RESID 110 (L): CB 42.076 42.076 42.572 -0.496 RESID 110 (L): H 7.973 7.973 8.713 -0.740 RESID 111 (G): N 108.631 108.631 107.273 1.358 RESID 111 (G): C 174.606 174.606 174.622 -0.016 RESID 111 (G): CA 45.580 45.580 44.470 1.110 RESID 111 (G): H 8.255 8.255 8.151 0.104 RESID 112 (L): N 121.022 121.022 122.244 -1.222 RESID 112 (L): HA 4.359 4.359 4.510 -0.151 RESID 112 (L): C 177.701 177.701 178.190 -0.489 RESID 112 (L): CA 55.476 55.476 54.401 1.075 RESID 112 (L): CB 41.899 41.899 42.985 -1.086 RESID 112 (L): H 7.981 7.981 8.115 -0.134 RESID 113 (S): N 115.471 115.471 116.834 -1.363 RESID 113 (S): HA 4.432 4.432 4.432 0.000 RESID 113 (S): C 174.381 174.381 173.714 0.667 RESID 113 (S): CA 58.527 58.527 58.231 0.296 RESID 113 (S): CB 63.593 63.593 64.062 -0.469 RESID 113 (S): H 8.215 8.215 8.265 -0.050 RESID 114 (D): N 121.696 121.696 122.805 -1.109 RESID 114 (D): HA 4.427 4.427 4.739 -0.312 RESID 114 (D): C 175.958 175.958 175.533 0.425 RESID 114 (D): CA 54.213 54.213 53.794 0.420 RESID 114 (D): CB 41.030 41.030 40.833 0.197 RESID 114 (D): H 8.203 8.203 8.476 -0.273 RESID 115 (R): N 120.088 120.088 122.175 -2.087 RESID 115 (R): HA 4.272 4.272 4.589 -0.317 RESID 115 (R): C 175.792 175.792 176.099 -0.307 RESID 115 (R): CA 55.735 55.735 56.095 -0.360 RESID 115 (R): CB 30.586 30.586 31.413 -0.827 RESID 115 (R): H 8.016 8.016 8.618 -0.602 RESID 116 (H): N 120.597 120.597 122.885 -2.288 RESID 116 (H): CA 53.697 53.697 54.070 -0.373 RESID 116 (H): CB 29.299 29.299 29.407 -0.108 RESID 116 (H): H 8.385 8.385 8.495 -0.110 RESID 117 (P): HA 4.482 4.482 4.293 0.189 RESID 117 (P): C 177.090 177.090 176.819 0.271 RESID 117 (P): CA 63.177 63.177 63.169 0.008 RESID 117 (P): CB 31.820 31.820 32.164 -0.344 RESID 118 (S): N 116.220 116.220 113.211 3.009 RESID 118 (S): HA 4.465 4.465 4.190 0.275 RESID 118 (S): C 174.287 174.287 175.146 -0.859 RESID 118 (S): CA 58.110 58.110 57.377 0.733 RESID 118 (S): CB 63.750 63.750 63.059 0.691 RESID 118 (S): H 8.487 8.487 8.408 0.079 RESID 119 (A): N 126.082 126.082 125.478 0.604 RESID 119 (A): HA 4.439 4.439 4.240 0.199 RESID 119 (A): C 176.879 176.879 178.236 -1.357 RESID 119 (A): CA 52.449 52.449 53.124 -0.675 RESID 119 (A): CB 19.483 19.483 19.055 0.428 RESID 119 (A): H 8.295 8.295 8.440 -0.145 N HA C CA CB H RESID 4 (G): -0.401 ----- -0.398 0.386 ----- 0.159 RESID 5 (V): 1.650 0.110 0.461 -0.883 0.534 -0.150 RESID 6 (E): 4.449 0.208 0.256 -0.099 -0.084 0.603 RESID 7 (G): -1.450 ----- 0.610 0.331 ----- 0.025 RESID 8 (R): 1.303 0.000 0.730 0.078 -0.348 0.118 RESID 9 (N): -1.287 -0.556 0.057 0.933 -1.914 -0.141 RESID 10 (R): -1.319 -0.030 ----- -0.978 -0.281 -0.364 RESID 11 (P): ----- -0.007 0.810 0.482 0.999 ----- RESID 12 (S): -3.006 -0.054 -1.016 -1.022 0.393 -0.072 RESID 13 (A): -0.238 0.256 ----- -1.214 0.773 0.004 RESID 14 (P): ----- ----- -0.789 0.768 0.001 ----- RESID 15 (L): -0.560 -0.026 -0.684 -0.278 4.878 -0.658 RESID 16 (D): -0.999 -0.194 -1.849 -4.123 0.124 -0.792 RESID 17 (S): -1.661 0.077 0.861 0.880 ----- 0.254 RESID 18 (Q): 0.240 0.121 1.299 -0.641 -0.589 -0.310 RESID 19 (A): 2.675 0.131 1.264 -0.229 0.912 0.633 RESID 20 (A): -1.842 0.161 -0.166 0.373 -0.134 1.089 RESID 21 (A): -1.984 0.133 0.599 0.031 -0.023 -0.340 RESID 22 (Q): 0.289 0.146 0.925 -0.293 -0.792 -0.760 RESID 23 (V): 1.610 0.275 0.130 0.033 -0.409 0.432 RESID 24 (A): -0.569 0.149 -1.240 0.470 -1.385 -0.080 RESID 25 (S): -2.963 -0.053 0.516 -0.140 -0.036 -0.443 RESID 26 (T): 0.005 0.328 -0.851 0.105 0.196 0.044 RESID 27 (L): -1.291 -0.446 -0.612 0.218 0.737 -0.354 RESID 28 (Q): -3.606 -0.263 0.707 -0.011 -0.943 0.462 RESID 29 (A): -4.023 -0.077 -1.728 -0.942 0.254 -0.481 RESID 30 (L): -3.792 0.063 -1.967 -1.189 1.613 -0.694 RESID 31 (A): 0.883 -0.018 -0.246 -1.444 -1.162 0.103 RESID 32 (T): 6.659 0.825 ----- -3.974 1.477 0.233 RESID 33 (P): ----- 0.275 -0.712 1.185 -0.207 ----- RESID 34 (S): -1.828 -0.210 -0.110 0.240 -0.330 0.062 RESID 35 (R): -1.763 -0.034 -0.498 1.869 -0.613 -0.214 RESID 36 (L): -3.542 0.007 1.655 -0.614 0.590 0.020 RESID 37 (M): 1.211 -0.250 -1.624 2.945 1.470 0.419 RESID 38 (I): -0.989 -0.318 -1.405 1.744 1.763 -0.281 RESID 39 (L): -5.471 -0.226 0.490 -0.542 0.402 -0.053 RESID 40 (T): -6.823 -0.008 0.751 -0.439 0.139 -0.460 RESID 41 (Q): 1.322 -0.027 -0.051 -0.857 -1.096 -0.016 RESID 42 (L): -2.706 ----- -0.112 -1.771 -0.557 -0.145 RESID 43 (R): 3.183 -0.120 -0.377 0.315 -0.809 -0.686 RESID 44 (N): -1.598 0.075 -0.886 -0.716 -1.010 -0.060 RESID 45 (G): 2.654 ----- ----- -0.904 ----- -0.210 RESID 46 (P): ----- ----- 2.550 -1.679 1.225 ----- RESID 47 (L): -5.898 0.299 ----- 0.339 5.058 -0.229 RESID 48 (P): ----- ----- -0.913 -1.044 -0.179 ----- RESID 49 (V): -4.361 -0.013 -1.425 -0.798 0.047 0.544 RESID 50 (T): 1.374 0.069 0.790 -0.600 -0.398 -0.283 RESID 51 (D): -2.663 -0.274 -3.688 -0.398 1.001 -1.076 RESID 52 (L): -0.860 -0.025 -1.276 0.108 0.629 -0.510 RESID 53 (A): -2.285 0.025 -0.159 0.274 -0.334 0.410 RESID 54 (E): -3.419 0.062 0.913 -0.006 0.038 -0.166 RESID 55 (A): -0.749 0.027 0.573 0.259 -0.770 0.251 RESID 56 (I): -9.894 ----- -0.206 -2.307 -0.606 -0.756 RESID 57 (G): 4.389 ----- 0.637 2.301 ----- -0.022 RESID 58 (M): -0.731 -0.098 -0.726 -2.678 6.867 -0.516 RESID 59 (E): 2.039 0.042 2.198 -0.004 -0.030 0.159 RESID 60 (Q): 4.537 -0.064 0.347 2.732 0.708 0.409 RESID 61 (S): -1.669 ----- 0.583 0.783 ----- 0.505 RESID 62 (A): 3.308 0.316 1.361 -0.437 0.374 -0.999 RESID 63 (V): -0.402 ----- -0.051 1.001 -0.343 0.601 RESID 64 (S): 0.606 0.070 0.164 0.441 -0.439 0.218 RESID 65 (H): -0.255 0.121 -0.233 1.115 0.749 -0.604 RESID 66 (Q): -3.730 0.012 0.383 -1.453 ----- -0.244 RESID 67 (L): -1.265 -0.069 -0.870 -0.109 -0.001 0.546 RESID 68 (R): 0.639 -0.065 -0.137 -0.252 -0.602 -0.612 RESID 69 (V): -0.428 -0.117 0.182 0.238 0.401 -0.813 RESID 70 (L): -2.068 -0.103 0.234 0.020 0.785 0.307 RESID 71 (R): 2.000 -0.093 1.798 -0.320 0.310 0.360 RESID 72 (N): 4.906 ----- -0.629 0.055 -0.685 0.255 RESID 73 (L): -0.834 0.222 -1.248 -1.258 0.967 0.410 RESID 74 (G): 1.569 ----- -1.108 0.842 ----- -0.466 RESID 75 (L): -4.271 ----- 1.145 0.843 1.390 -0.033 RESID 76 (V): -1.787 -0.191 -0.258 -2.266 0.603 -0.308 RESID 77 (V): -1.940 0.736 -0.245 -0.766 ----- -0.278 RESID 78 (G): -0.797 ----- -0.137 0.020 ----- -0.165 RESID 79 (D): -1.996 -0.103 -0.544 1.040 1.054 -0.024 RESID 80 (R): -1.911 0.171 1.040 1.528 0.405 0.231 RESID 81 (A): 1.650 -0.121 -0.470 0.299 -1.659 0.430 RESID 82 (G): 4.597 ----- -0.889 -0.109 ----- 0.036 RESID 83 (R): 5.891 -0.021 0.269 -0.467 -0.889 0.530 RESID 84 (S): 5.203 ----- 0.888 -0.852 -0.084 0.310 RESID 85 (I): 0.305 ----- 1.319 0.905 -1.084 -0.113 RESID 86 (V): -7.842 0.061 0.449 -1.691 1.314 0.191 RESID 87 (Y): -3.616 -0.619 -1.539 -0.722 2.244 -0.370 RESID 88 (S): -4.028 0.553 1.649 -0.403 0.353 -0.442 RESID 89 (L): -2.158 0.635 1.215 0.163 0.706 0.494 RESID 90 (Y): -3.528 0.407 ----- 0.978 ----- -0.339 RESID 93 (H): ----- ----- 0.229 ----- ----- ----- RESID 94 (V): 0.363 -0.245 -0.143 1.088 0.109 -0.026 RESID 95 (A): -1.432 -0.131 -1.326 0.299 0.028 -1.025 RESID 96 (Q): -3.993 -0.194 -0.315 0.488 -0.424 0.052 RESID 97 (L): -0.706 -0.233 -0.678 1.058 -0.773 0.304 RESID 98 (L): -1.806 -0.138 -1.112 -0.639 1.571 -0.404 RESID 99 (D): -1.474 -0.294 0.036 0.362 -0.327 0.059 RESID 100 (E): -2.157 -0.366 0.367 -0.966 -0.506 0.431 RESID 101 (A): -0.186 -0.143 0.624 0.269 -0.891 0.148 RESID 102 (I): 0.217 -0.150 1.205 1.299 0.106 -0.077 RESID 103 (Y): -0.081 0.041 2.201 -0.892 -0.671 0.491 RESID 104 (H): -1.937 0.092 -0.662 1.376 -0.522 0.239 RESID 105 (S): -0.428 ----- 0.104 1.019 0.183 -0.091 RESID 106 (E): -2.700 -0.070 0.017 -0.720 -0.444 -0.125 RESID 107 (H): -0.154 -0.035 0.887 1.048 -1.304 -0.112 RESID 108 (L): -1.640 -0.098 2.280 1.450 1.381 0.749 RESID 109 (H): -5.618 -0.654 -0.603 1.058 -3.845 0.363 RESID 110 (L): -1.485 0.091 0.240 -0.017 -0.496 -0.740 RESID 111 (G): 1.358 ----- -0.016 1.110 ----- 0.104 RESID 112 (L): -1.222 -0.151 -0.489 1.075 -1.086 -0.134 RESID 113 (S): -1.363 0.000 0.667 0.296 -0.469 -0.050 RESID 114 (D): -1.109 -0.312 0.425 0.420 0.197 -0.273 RESID 115 (R): -2.087 -0.317 -0.307 -0.360 -0.827 -0.602 RESID 116 (H): -2.288 ----- ----- -0.373 -0.108 -0.110 RESID 117 (P): ----- 0.189 0.271 0.008 -0.344 ----- RESID 118 (S): 3.009 0.275 -0.859 0.733 0.691 0.079 RESID 119 (A): 0.604 0.199 -1.357 -0.675 0.428 -0.145 DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 107 Average Difference: 0.825 +/- 2.802 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 108 Average Difference: -0.015 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 108 Average Difference: -0.008 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 114 Average Difference: 0.038 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.314 ppm Count: 101 Average Difference: -0.151 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 107 Average Difference: 0.058 +/- 0.420 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 175.839 -0.663 RESID 3 (H): CA 55.900 55.900 56.390 -0.490 RESID 3 (H): CB 30.029 30.029 29.038 0.991 RESID 4 (G): N 110.613 110.613 108.472 2.141 RESID 4 (G): C 174.068 174.068 173.236 0.832 RESID 4 (G): CA 45.141 45.141 45.196 -0.055 RESID 4 (G): H 8.500 8.500 8.608 -0.108 RESID 5 (V): N 119.318 119.318 120.038 -0.720 RESID 5 (V): HA 4.128 4.128 4.237 -0.109 RESID 5 (V): C 176.361 176.361 175.662 0.699 RESID 5 (V): CA 61.987 61.987 60.592 1.395 RESID 5 (V): CB 32.635 32.635 32.944 -0.309 RESID 5 (V): H 8.094 8.094 7.381 0.713 RESID 6 (E): N 124.369 124.369 122.631 1.738 RESID 6 (E): HA 4.288 4.288 3.960 0.328 RESID 6 (E): C 177.012 177.012 176.476 0.536 RESID 6 (E): CA 56.699 56.699 57.447 -0.748 RESID 6 (E): CB 30.029 30.029 28.552 1.477 RESID 6 (E): H 8.545 8.545 9.006 -0.461 RESID 7 (G): N 109.747 109.747 106.339 3.408 RESID 7 (G): C 174.117 174.117 174.719 -0.602 RESID 7 (G): CA 45.568 45.568 45.361 0.207 RESID 7 (G): H 8.352 8.352 8.097 0.255 RESID 8 (R): N 120.059 120.059 121.121 -1.062 RESID 8 (R): HA 4.342 4.342 4.503 -0.161 RESID 8 (R): C 176.016 176.016 174.865 1.151 RESID 8 (R): CA 55.833 55.833 55.361 0.472 RESID 8 (R): CB 30.444 30.444 30.647 -0.203 RESID 8 (R): H 8.084 8.084 7.815 0.269 RESID 9 (N): N 119.379 119.379 124.675 -5.296 RESID 9 (N): HA 4.332 4.332 4.744 -0.412 RESID 9 (N): C 174.667 174.667 175.358 -0.691 RESID 9 (N): CA 53.441 53.441 52.819 0.622 RESID 9 (N): CB 38.480 38.480 39.088 -0.608 RESID 9 (N): H 8.411 8.411 8.589 -0.178 RESID 10 (R): N 121.700 121.700 124.863 -3.163 RESID 10 (R): HA 4.649 4.649 4.692 -0.043 RESID 10 (R): CA 53.147 53.147 53.906 -0.759 RESID 10 (R): CB 30.197 30.197 30.000 0.197 RESID 10 (R): H 8.138 8.138 8.336 -0.198 RESID 11 (P): HA 4.443 4.443 4.350 0.093 RESID 11 (P): C 176.815 176.815 175.625 1.190 RESID 11 (P): CA 63.177 63.177 63.575 -0.398 RESID 11 (P): CB 31.820 31.820 32.090 -0.270 RESID 12 (S): N 116.291 116.291 118.177 -1.886 RESID 12 (S): HA 4.418 4.418 4.460 -0.042 RESID 12 (S): C 173.702 173.702 173.341 0.361 RESID 12 (S): CA 58.031 58.031 58.116 -0.085 RESID 12 (S): CB 64.032 64.032 64.131 -0.099 RESID 12 (S): H 8.325 8.325 8.145 0.180 RESID 13 (A): N 126.862 126.862 127.561 -0.699 RESID 13 (A): HA 4.388 4.388 4.225 0.163 RESID 13 (A): CA 50.458 50.458 51.516 -1.058 RESID 13 (A): CB 18.257 18.257 17.922 0.335 RESID 13 (A): H 8.166 8.166 8.342 -0.176 RESID 14 (P): C 176.368 176.368 176.616 -0.248 RESID 14 (P): CA 62.937 62.937 62.006 0.931 RESID 14 (P): CB 32.022 32.022 32.548 -0.526 RESID 15 (L): N 120.969 120.969 120.908 0.061 RESID 15 (L): HA 4.258 4.258 4.327 -0.069 RESID 15 (L): C 176.124 176.124 177.125 -1.001 RESID 15 (L): CA 54.527 54.527 55.233 -0.706 RESID 15 (L): CB 43.418 43.418 40.289 3.129 RESID 15 (L): H 7.875 7.875 8.534 -0.659 RESID 16 (D): N 121.780 121.780 120.917 0.863 RESID 16 (D): HA 4.593 4.593 4.734 -0.141 RESID 16 (D): C 176.208 176.208 177.837 -1.629 RESID 16 (D): CA 52.468 52.468 56.741 -4.273 RESID 16 (D): CB 41.629 41.629 41.098 0.531 RESID 16 (D): H 7.850 7.850 7.935 -0.085 RESID 17 (S): N 114.435 114.435 116.342 -1.907 RESID 17 (S): HA 4.120 4.120 4.092 0.028 RESID 17 (S): C 177.207 177.207 176.617 0.590 RESID 17 (S): CA 62.322 62.322 61.785 0.537 RESID 17 (S): H 8.658 8.658 8.276 0.382 RESID 18 (Q): N 122.403 122.403 120.791 1.612 RESID 18 (Q): HA 4.197 4.197 4.161 0.036 RESID 18 (Q): C 178.715 178.715 177.928 0.787 RESID 18 (Q): CA 58.113 58.113 58.235 -0.122 RESID 18 (Q): CB 28.040 28.040 27.895 0.145 RESID 18 (Q): H 8.140 8.140 8.165 -0.025 RESID 19 (A): N 124.743 124.743 121.951 2.792 RESID 19 (A): HA 4.176 4.176 4.014 0.162 RESID 19 (A): C 180.616 180.616 179.593 1.023 RESID 19 (A): CA 54.605 54.605 54.775 -0.170 RESID 19 (A): CB 19.028 19.028 17.951 1.077 RESID 19 (A): H 8.455 8.455 7.808 0.647 RESID 20 (A): N 119.089 119.089 120.916 -1.827 RESID 20 (A): HA 4.179 4.179 4.031 0.148 RESID 20 (A): C 179.239 179.239 179.384 -0.145 RESID 20 (A): CA 55.271 55.271 54.846 0.425 RESID 20 (A): CB 18.192 18.192 18.345 -0.153 RESID 20 (A): H 8.993 8.993 7.871 1.122 RESID 21 (A): N 119.226 119.226 121.049 -1.823 RESID 21 (A): HA 4.060 4.060 3.949 0.111 RESID 21 (A): C 180.230 180.230 180.001 0.229 RESID 21 (A): CA 55.143 55.143 55.079 0.064 RESID 21 (A): CB 18.028 18.028 18.192 -0.164 RESID 21 (A): H 7.724 7.724 8.150 -0.426 RESID 22 (Q): N 119.310 119.310 118.220 1.090 RESID 22 (Q): HA 4.129 4.129 4.030 0.099 RESID 22 (Q): C 179.319 179.319 178.729 0.590 RESID 22 (Q): CA 58.762 58.762 58.772 -0.010 RESID 22 (Q): CB 28.029 28.029 28.248 -0.219 RESID 22 (Q): H 7.638 7.638 8.516 -0.878 RESID 23 (V): N 121.565 121.565 119.718 1.847 RESID 23 (V): HA 3.966 3.966 3.638 0.328 RESID 23 (V): C 178.026 178.026 177.880 0.146 RESID 23 (V): CA 66.142 66.142 66.065 0.077 RESID 23 (V): CB 30.966 30.966 31.066 -0.100 RESID 23 (V): H 8.442 8.442 8.013 0.429 RESID 24 (A): N 121.400 121.400 122.360 -0.960 RESID 24 (A): HA 4.096 4.096 3.884 0.212 RESID 24 (A): C 178.758 178.758 179.729 -0.971 RESID 24 (A): CA 55.915 55.915 55.562 0.353 RESID 24 (A): CB 16.650 16.650 17.962 -1.312 RESID 24 (A): H 8.495 8.495 8.587 -0.092 RESID 25 (S): N 112.138 112.138 112.838 -0.700 RESID 25 (S): HA 4.093 4.093 4.116 -0.023 RESID 25 (S): C 177.271 177.271 176.839 0.432 RESID 25 (S): CA 62.166 62.166 61.879 0.287 RESID 25 (S): CB 63.032 63.032 62.992 0.040 RESID 25 (S): H 7.936 7.936 8.217 -0.281 RESID 26 (T): N 119.701 119.701 119.478 0.223 RESID 26 (T): HA 4.380 4.380 3.995 0.385 RESID 26 (T): C 175.456 175.456 176.658 -1.202 RESID 26 (T): CA 67.129 67.129 67.104 0.025 RESID 26 (T): CB 68.800 68.800 68.837 -0.036 RESID 26 (T): H 7.775 7.775 7.709 0.066 RESID 27 (L): N 119.270 119.270 120.602 -1.332 RESID 27 (L): HA 3.563 3.563 4.132 -0.569 RESID 27 (L): C 178.390 178.390 179.141 -0.751 RESID 27 (L): CA 57.669 57.669 57.327 0.342 RESID 27 (L): CB 42.030 42.030 41.218 0.812 RESID 27 (L): H 8.006 8.006 8.535 -0.529 RESID 28 (Q): N 115.843 115.843 119.885 -4.042 RESID 28 (Q): HA 3.804 3.804 4.010 -0.206 RESID 28 (Q): C 178.657 178.657 178.000 0.657 RESID 28 (Q): CA 58.712 58.712 58.903 -0.191 RESID 28 (Q): CB 28.029 28.029 28.873 -0.844 RESID 28 (Q): H 8.485 8.485 8.044 0.441 RESID 29 (A): N 118.779 118.779 122.441 -3.662 RESID 29 (A): HA 4.008 4.008 4.046 -0.038 RESID 29 (A): C 178.259 178.259 179.910 -1.651 RESID 29 (A): CA 53.962 53.962 54.812 -0.849 RESID 29 (A): CB 18.738 18.738 18.505 0.233 RESID 29 (A): H 7.432 7.432 7.912 -0.480 RESID 30 (L): N 113.442 113.442 117.032 -3.590 RESID 30 (L): HA 3.996 3.996 3.881 0.115 RESID 30 (L): C 175.924 175.924 177.491 -1.567 RESID 30 (L): CA 55.564 55.564 56.952 -1.388 RESID 30 (L): CB 42.266 42.266 41.507 0.759 RESID 30 (L): H 7.311 7.311 7.845 -0.534 RESID 31 (A): N 119.563 119.563 118.838 0.725 RESID 31 (A): HA 4.172 4.172 4.145 0.027 RESID 31 (A): C 176.316 176.316 176.396 -0.080 RESID 31 (A): CA 51.656 51.656 53.487 -1.831 RESID 31 (A): CB 18.077 18.077 18.955 -0.878 RESID 31 (A): H 7.223 7.223 7.293 -0.070 RESID 32 (T): N 114.613 114.613 108.159 6.454 RESID 32 (T): HA 4.950 4.950 4.081 0.869 RESID 32 (T): CA 58.129 58.129 62.017 -3.888 RESID 32 (T): CB 69.098 69.098 67.277 1.821 RESID 32 (T): H 8.399 8.399 8.186 0.213 RESID 33 (P): HA 4.438 4.438 4.165 0.274 RESID 33 (P): C 178.207 178.207 178.959 -0.752 RESID 33 (P): CA 66.905 66.905 66.009 0.896 RESID 33 (P): CB 31.264 31.264 31.232 0.032 RESID 34 (S): N 110.767 110.767 113.413 -2.646 RESID 34 (S): HA 4.026 4.026 4.222 -0.196 RESID 34 (S): C 176.742 176.742 176.830 -0.088 RESID 34 (S): CA 61.782 61.782 61.563 0.219 RESID 34 (S): CB 62.432 62.432 62.837 -0.404 RESID 34 (S): H 8.407 8.407 8.403 0.004 RESID 35 (R): N 120.135 120.135 123.004 -2.869 RESID 35 (R): HA 4.054 4.054 4.124 -0.070 RESID 35 (R): C 178.283 178.283 178.858 -0.575 RESID 35 (R): CA 60.532 60.532 58.972 1.560 RESID 35 (R): CB 28.953 28.953 29.972 -1.019 RESID 35 (R): H 7.341 7.341 8.197 -0.856 RESID 36 (L): N 118.454 118.454 121.348 -2.894 RESID 36 (L): HA 4.054 4.054 3.996 0.058 RESID 36 (L): C 180.643 180.643 178.892 1.751 RESID 36 (L): CA 57.809 57.809 58.112 -0.303 RESID 36 (L): CB 41.778 41.778 42.051 -0.273 RESID 36 (L): H 8.226 8.226 8.803 -0.577 RESID 37 (M): N 121.073 121.073 118.939 2.134 RESID 37 (M): HA 3.928 3.928 4.103 -0.175 RESID 37 (M): C 177.671 177.671 178.449 -0.778 RESID 37 (M): CA 60.613 60.613 58.090 2.523 RESID 37 (M): CB 33.128 33.128 32.213 0.915 RESID 37 (M): H 8.447 8.447 8.180 0.267 RESID 38 (I): N 118.239 118.239 119.845 -1.606 RESID 38 (I): HA 3.440 3.440 3.609 -0.169 RESID 38 (I): C 177.092 177.092 178.388 -1.296 RESID 38 (I): CA 65.675 65.675 65.518 0.157 RESID 38 (I): CB 38.255 38.255 37.744 0.511 RESID 38 (I): H 7.763 7.763 7.809 -0.046 RESID 39 (L): N 116.073 116.073 120.372 -4.299 RESID 39 (L): HA 3.826 3.826 3.889 -0.063 RESID 39 (L): C 178.941 178.941 178.972 -0.031 RESID 39 (L): CA 58.031 58.031 58.423 -0.392 RESID 39 (L): CB 41.780 41.780 41.510 0.270 RESID 39 (L): H 8.538 8.538 8.459 0.079 RESID 40 (T): N 106.678 106.678 115.520 -8.842 RESID 40 (T): HA 3.932 3.932 3.896 0.036 RESID 40 (T): C 177.747 177.747 176.783 0.964 RESID 40 (T): CA 65.536 65.536 67.055 -1.519 RESID 40 (T): CB 68.360 68.360 68.406 -0.046 RESID 40 (T): H 8.086 8.086 8.614 -0.528 RESID 41 (Q): N 122.344 122.344 119.539 2.805 RESID 41 (Q): HA 4.006 4.006 4.075 -0.069 RESID 41 (Q): C 178.348 178.348 178.634 -0.286 RESID 41 (Q): CA 57.925 57.925 58.339 -0.414 RESID 41 (Q): CB 27.520 27.520 28.328 -0.808 RESID 41 (Q): H 7.593 7.593 7.689 -0.096 RESID 42 (L): N 116.302 116.302 122.804 -6.502 RESID 42 (L): C 178.418 178.418 178.852 -0.434 RESID 42 (L): CA 55.531 55.531 56.879 -1.348 RESID 42 (L): CB 41.349 41.349 41.951 -0.602 RESID 42 (L): H 7.570 7.570 7.895 -0.325 RESID 43 (R): N 119.954 119.954 117.172 2.782 RESID 43 (R): HA 3.915 3.915 4.054 -0.139 RESID 43 (R): C 177.205 177.205 176.427 0.778 RESID 43 (R): CA 58.704 58.704 58.493 0.211 RESID 43 (R): CB 29.443 29.443 30.496 -1.053 RESID 43 (R): H 7.612 7.612 8.495 -0.883 RESID 44 (N): N 114.682 114.682 117.521 -2.839 RESID 44 (N): HA 4.760 4.760 4.785 -0.025 RESID 44 (N): C 174.507 174.507 173.782 0.725 RESID 44 (N): CA 53.953 53.953 52.995 0.958 RESID 44 (N): CB 39.030 39.030 39.063 -0.033 RESID 44 (N): H 7.567 7.567 7.446 0.121 RESID 45 (G): N 109.113 109.113 109.601 -0.488 RESID 45 (G): CA 44.268 44.268 45.115 -0.847 RESID 45 (G): H 7.361 7.361 7.604 -0.243 RESID 46 (P): C 178.412 178.412 176.110 2.302 RESID 46 (P): CA 62.580 62.580 62.847 -0.267 RESID 46 (P): CB 33.129 33.129 31.491 1.638 RESID 47 (L): N 120.363 120.363 122.365 -2.002 RESID 47 (L): HA 5.031 5.031 4.810 0.221 RESID 47 (L): CA 52.550 52.550 51.666 0.884 RESID 47 (L): CB 48.210 48.210 42.218 5.992 RESID 47 (L): H 8.252 8.252 7.896 0.356 RESID 48 (P): C 177.313 177.313 177.699 -0.386 RESID 48 (P): CA 61.835 61.835 62.728 -0.893 RESID 48 (P): CB 32.383 32.383 32.509 -0.126 RESID 49 (V): N 119.384 119.384 118.831 0.553 RESID 49 (V): HA 3.607 3.607 3.809 -0.202 RESID 49 (V): C 176.710 176.710 178.112 -1.402 RESID 49 (V): CA 66.188 66.188 66.307 -0.119 RESID 49 (V): CB 31.581 31.581 31.819 -0.238 RESID 49 (V): H 9.074 9.074 8.416 0.658 RESID 50 (T): N 111.293 111.293 116.447 -5.154 RESID 50 (T): HA 4.181 4.181 3.881 0.300 RESID 50 (T): C 176.717 176.717 175.982 0.735 RESID 50 (T): CA 65.063 65.063 67.041 -1.978 RESID 50 (T): CB 68.032 68.032 67.803 0.229 RESID 50 (T): H 7.848 7.848 8.527 -0.679 RESID 51 (D): N 120.138 120.138 120.659 -0.521 RESID 51 (D): HA 4.205 4.205 4.500 -0.295 RESID 51 (D): C 174.723 174.723 178.535 -3.812 RESID 51 (D): CA 56.781 56.781 57.045 -0.264 RESID 51 (D): CB 41.111 41.111 39.965 1.146 RESID 51 (D): H 7.108 7.108 8.650 -1.542 RESID 52 (L): N 121.089 121.089 121.324 -0.235 RESID 52 (L): HA 3.985 3.985 3.942 0.043 RESID 52 (L): C 177.089 177.089 178.177 -1.088 RESID 52 (L): CA 58.161 58.161 57.721 0.440 RESID 52 (L): CB 41.780 41.780 41.600 0.180 RESID 52 (L): H 7.943 7.943 8.127 -0.184 RESID 53 (A): N 119.237 119.237 121.420 -2.183 RESID 53 (A): HA 3.872 3.872 4.078 -0.206 RESID 53 (A): C 179.466 179.466 180.285 -0.819 RESID 53 (A): CA 55.663 55.663 55.399 0.264 RESID 53 (A): CB 17.619 17.619 17.931 -0.312 RESID 53 (A): H 8.480 8.480 8.558 -0.078 RESID 54 (E): N 115.655 115.655 118.612 -2.957 RESID 54 (E): HA 4.054 4.054 4.046 0.008 RESID 54 (E): C 179.073 179.073 178.529 0.544 RESID 54 (E): CA 58.827 58.827 58.767 0.060 RESID 54 (E): CB 29.400 29.400 29.391 0.009 RESID 54 (E): H 7.705 7.705 7.951 -0.246 RESID 55 (A): N 120.276 120.276 121.042 -0.766 RESID 55 (A): HA 4.137 4.137 4.225 -0.088 RESID 55 (A): C 179.771 179.771 177.832 1.939 RESID 55 (A): CA 54.661 54.661 54.111 0.550 RESID 55 (A): CB 18.235 18.235 20.415 -2.180 RESID 55 (A): H 7.928 7.928 7.693 0.235 RESID 56 (I): N 107.195 107.195 116.083 -8.888 RESID 56 (I): C 176.053 176.053 173.656 2.397 RESID 56 (I): CA 60.551 60.551 61.607 -1.056 RESID 56 (I): CB 38.497 38.497 38.050 0.447 RESID 56 (I): H 7.507 7.507 8.264 -0.757 RESID 57 (G): N 111.108 111.108 112.511 -1.403 RESID 57 (G): C 174.421 174.421 174.847 -0.426 RESID 57 (G): CA 46.960 46.960 46.115 0.845 RESID 57 (G): H 7.757 7.757 7.945 -0.188 RESID 58 (M): N 118.089 118.089 118.857 -0.768 RESID 58 (M): HA 3.933 3.933 4.080 -0.147 RESID 58 (M): C 174.157 174.157 175.011 -0.854 RESID 58 (M): CA 54.091 54.091 56.817 -2.726 RESID 58 (M): CB 38.062 38.062 31.977 6.085 RESID 58 (M): H 7.659 7.659 7.689 -0.030 RESID 59 (E): N 121.656 121.656 117.106 4.550 RESID 59 (E): HA 4.340 4.340 4.456 -0.116 RESID 59 (E): C 178.355 178.355 176.156 2.199 RESID 59 (E): CA 56.643 56.643 55.482 1.161 RESID 59 (E): CB 30.029 30.029 30.219 -0.190 RESID 59 (E): H 8.523 8.523 8.080 0.443 RESID 60 (Q): N 123.686 123.686 121.836 1.850 RESID 60 (Q): HA 4.214 4.214 3.964 0.250 RESID 60 (Q): C 177.961 177.961 177.991 -0.030 RESID 60 (Q): CA 60.616 60.616 58.553 2.062 RESID 60 (Q): CB 29.015 29.015 28.406 0.609 RESID 60 (Q): H 9.009 9.009 8.713 0.296 RESID 61 (S): N 115.101 115.101 114.751 0.350 RESID 61 (S): C 176.801 176.801 175.887 0.914 RESID 61 (S): CA 61.213 61.213 61.105 0.109 RESID 61 (S): H 8.964 8.964 8.301 0.663 RESID 62 (A): N 126.069 126.069 123.104 2.965 RESID 62 (A): HA 4.351 4.351 4.030 0.321 RESID 62 (A): C 180.635 180.635 179.775 0.860 RESID 62 (A): CA 54.258 54.258 54.671 -0.413 RESID 62 (A): CB 18.623 18.623 18.269 0.354 RESID 62 (A): H 7.103 7.103 8.226 -1.123 RESID 63 (V): N 119.252 119.252 118.812 0.440 RESID 63 (V): C 177.842 177.842 177.947 -0.105 RESID 63 (V): CA 66.798 66.798 66.646 0.152 RESID 63 (V): CB 31.264 31.264 30.773 0.491 RESID 63 (V): H 7.971 7.971 7.701 0.270 RESID 64 (S): N 115.494 115.494 115.415 0.079 RESID 64 (S): HA 4.034 4.034 3.920 0.114 RESID 64 (S): C 176.835 176.835 176.718 0.117 RESID 64 (S): CA 62.400 62.400 61.843 0.557 RESID 64 (S): CB 62.752 62.752 62.964 -0.212 RESID 64 (S): H 8.743 8.743 8.144 0.599 RESID 65 (H): N 120.010 120.010 120.207 -0.197 RESID 65 (H): HA 4.360 4.360 4.172 0.188 RESID 65 (H): C 177.731 177.731 177.431 0.300 RESID 65 (H): CA 59.998 59.998 58.714 1.284 RESID 65 (H): CB 29.934 29.934 29.806 0.128 RESID 65 (H): H 7.804 7.804 8.063 -0.259 RESID 66 (Q): N 115.590 115.590 119.715 -4.125 RESID 66 (Q): HA 4.035 4.035 4.022 0.013 RESID 66 (Q): C 179.055 179.055 178.307 0.748 RESID 66 (Q): CA 57.530 57.530 58.775 -1.245 RESID 66 (Q): H 7.751 7.751 8.173 -0.422 RESID 67 (L): N 118.746 118.746 120.912 -2.166 RESID 67 (L): HA 3.947 3.947 3.934 0.013 RESID 67 (L): C 178.334 178.334 178.697 -0.363 RESID 67 (L): CA 57.846 57.846 58.099 -0.253 RESID 67 (L): CB 41.103 41.103 41.713 -0.610 RESID 67 (L): H 8.648 8.648 8.490 0.158 RESID 68 (R): N 119.610 119.610 119.222 0.388 RESID 68 (R): HA 3.943 3.943 3.963 -0.020 RESID 68 (R): C 178.807 178.807 178.961 -0.154 RESID 68 (R): CA 59.377 59.377 59.705 -0.328 RESID 68 (R): CB 29.475 29.475 30.065 -0.590 RESID 68 (R): H 7.607 7.607 8.148 -0.541 RESID 69 (V): N 119.719 119.719 120.201 -0.482 RESID 69 (V): HA 3.633 3.633 3.704 -0.071 RESID 69 (V): C 178.690 178.690 178.024 0.666 RESID 69 (V): CA 66.454 66.454 66.413 0.041 RESID 69 (V): CB 31.779 31.779 31.335 0.444 RESID 69 (V): H 7.259 7.259 7.881 -0.622 RESID 70 (L): N 117.532 117.532 119.409 -1.877 RESID 70 (L): HA 3.948 3.948 3.896 0.052 RESID 70 (L): C 179.144 179.144 178.952 0.192 RESID 70 (L): CA 57.750 57.750 58.121 -0.371 RESID 70 (L): CB 41.860 41.860 41.290 0.570 RESID 70 (L): H 8.375 8.375 8.292 0.083 RESID 71 (R): N 122.498 122.498 119.658 2.840 RESID 71 (R): HA 3.931 3.931 3.962 -0.031 RESID 71 (R): C 180.499 180.499 178.821 1.678 RESID 71 (R): CA 58.777 58.777 59.475 -0.698 RESID 71 (R): CB 30.155 30.155 30.065 0.090 RESID 71 (R): H 8.822 8.822 8.654 0.168 RESID 72 (N): N 121.816 121.816 117.943 3.873 RESID 72 (N): C 177.170 177.170 177.415 -0.245 RESID 72 (N): CA 55.777 55.777 55.681 0.096 RESID 72 (N): CB 37.734 37.734 38.069 -0.335 RESID 72 (N): H 8.144 8.144 7.817 0.327 RESID 73 (L): N 117.044 117.044 118.714 -1.670 RESID 73 (L): HA 4.345 4.345 4.237 0.108 RESID 73 (L): C 176.984 176.984 178.146 -1.162 RESID 73 (L): CA 55.125 55.125 56.414 -1.289 RESID 73 (L): CB 43.269 43.269 42.305 0.964 RESID 73 (L): H 7.804 7.804 7.687 0.117 RESID 74 (G): N 106.621 106.621 104.548 2.073 RESID 74 (G): C 173.266 173.266 174.478 -1.212 RESID 74 (G): CA 46.022 46.022 45.001 1.022 RESID 74 (G): H 7.851 7.851 8.255 -0.404 RESID 75 (L): N 114.582 114.582 119.824 -5.242 RESID 75 (L): C 177.562 177.562 176.137 1.425 RESID 75 (L): CA 56.031 56.031 55.179 0.852 RESID 75 (L): CB 44.444 44.444 43.116 1.328 RESID 75 (L): H 7.808 7.808 8.111 -0.303 RESID 76 (V): N 110.980 110.980 112.603 -1.623 RESID 76 (V): HA 4.527 4.527 4.749 -0.222 RESID 76 (V): C 173.922 173.922 174.362 -0.440 RESID 76 (V): CA 57.943 57.943 60.593 -2.650 RESID 76 (V): CB 36.029 36.029 35.949 0.080 RESID 76 (V): H 7.079 7.079 7.339 -0.260 RESID 77 (V): N 118.619 118.619 121.113 -2.494 RESID 77 (V): HA 5.302 5.302 4.515 0.787 RESID 77 (V): C 174.041 174.041 174.708 -0.667 RESID 77 (V): CA 59.999 59.999 60.919 -0.920 RESID 77 (V): H 9.024 9.024 9.299 -0.275 RESID 78 (G): N 109.451 109.451 110.989 -1.538 RESID 78 (G): C 172.225 172.225 172.922 -0.697 RESID 78 (G): CA 44.462 44.462 43.920 0.542 RESID 78 (G): H 8.265 8.265 8.467 -0.202 RESID 79 (D): N 122.826 122.826 120.898 1.928 RESID 79 (D): HA 4.746 4.746 4.927 -0.181 RESID 79 (D): C 174.817 174.817 174.766 0.051 RESID 79 (D): CA 53.111 53.111 53.180 -0.069 RESID 79 (D): CB 43.655 43.655 44.731 -1.076 RESID 79 (D): H 8.479 8.479 8.432 0.047 RESID 80 (R): N 122.613 122.613 122.835 -0.222 RESID 80 (R): HA 4.412 4.412 4.837 -0.425 RESID 80 (R): C 175.546 175.546 174.908 0.638 RESID 80 (R): CA 56.318 56.318 55.211 1.107 RESID 80 (R): CB 30.376 30.376 32.565 -2.189 RESID 80 (R): H 8.580 8.580 8.569 0.011 RESID 81 (A): N 129.263 129.263 129.258 0.005 RESID 81 (A): HA 4.452 4.452 4.704 -0.252 RESID 81 (A): C 177.126 177.126 176.801 0.325 RESID 81 (A): CA 51.620 51.620 51.377 0.243 RESID 81 (A): CB 19.260 19.260 21.540 -2.280 RESID 81 (A): H 8.396 8.396 9.118 -0.722 RESID 82 (G): N 112.739 112.739 110.780 1.959 RESID 82 (G): C 174.856 174.856 175.223 -0.367 RESID 82 (G): CA 46.392 46.392 47.355 -0.963 RESID 82 (G): H 8.641 8.641 8.703 -0.062 RESID 83 (R): N 124.780 124.780 124.053 0.727 RESID 83 (R): HA 4.323 4.323 4.598 -0.275 RESID 83 (R): C 176.339 176.339 174.713 1.626 RESID 83 (R): CA 56.690 56.690 55.518 1.172 RESID 83 (R): CB 30.221 30.221 30.862 -0.641 RESID 83 (R): H 8.728 8.728 8.505 0.223 RESID 84 (S): N 114.678 114.678 115.054 -0.376 RESID 84 (S): C 172.869 172.869 171.928 0.941 RESID 84 (S): CA 56.834 56.834 57.691 -0.857 RESID 84 (S): CB 65.191 65.191 65.912 -0.721 RESID 84 (S): H 7.821 7.821 8.594 -0.773 RESID 85 (I): N 122.996 122.996 117.065 5.931 RESID 85 (I): C 175.521 175.521 173.801 1.720 RESID 85 (I): CA 60.235 60.235 59.627 0.608 RESID 85 (I): CB 38.136 38.136 42.089 -3.953 RESID 85 (I): H 8.232 8.232 8.280 -0.048 RESID 86 (V): N 121.845 121.845 115.412 6.433 RESID 86 (V): HA 4.310 4.310 4.490 -0.180 RESID 86 (V): C 174.818 174.818 174.098 0.720 RESID 86 (V): CA 59.738 59.738 59.041 0.697 RESID 86 (V): CB 34.221 34.221 34.999 -0.778 RESID 86 (V): H 8.495 8.495 8.229 0.266 RESID 87 (Y): N 125.020 125.020 120.879 4.141 RESID 87 (Y): HA 4.319 4.319 5.013 -0.694 RESID 87 (Y): C 173.808 173.808 175.363 -1.555 RESID 87 (Y): CA 57.465 57.465 57.404 0.061 RESID 87 (Y): CB 41.480 41.480 40.485 0.995 RESID 87 (Y): H 8.488 8.488 8.223 0.265 RESID 88 (S): N 110.681 110.681 114.283 -3.602 RESID 88 (S): HA 5.414 5.414 4.786 0.628 RESID 88 (S): C 174.693 174.693 173.038 1.655 RESID 88 (S): CA 56.113 56.113 55.725 0.388 RESID 88 (S): CB 66.309 66.309 65.602 0.707 RESID 88 (S): H 8.718 8.718 9.162 -0.444 RESID 89 (L): N 119.612 119.612 124.441 -4.829 RESID 89 (L): HA 4.927 4.927 4.260 0.667 RESID 89 (L): C 179.031 179.031 178.406 0.625 RESID 89 (L): CA 55.325 55.325 56.137 -0.812 RESID 89 (L): CB 41.720 41.720 41.684 0.036 RESID 89 (L): H 9.034 9.034 8.646 0.388 RESID 90 (Y): N 120.540 120.540 123.401 -2.861 RESID 90 (Y): HA 4.622 4.622 4.134 0.488 RESID 90 (Y): CA 61.712 61.712 60.764 0.948 RESID 90 (Y): H 8.075 8.075 8.653 -0.578 RESID 93 (H): C 177.850 177.850 177.580 0.270 RESID 94 (V): N 120.211 120.211 118.917 1.294 RESID 94 (V): HA 3.501 3.501 3.745 -0.244 RESID 94 (V): C 176.785 176.785 178.050 -1.265 RESID 94 (V): CA 66.666 66.666 66.116 0.550 RESID 94 (V): CB 31.637 31.637 31.067 0.570 RESID 94 (V): H 8.164 8.164 8.324 -0.160 RESID 95 (A): N 119.221 119.221 120.231 -1.010 RESID 95 (A): HA 3.790 3.790 3.999 -0.209 RESID 95 (A): C 177.979 177.979 179.701 -1.722 RESID 95 (A): CA 55.479 55.479 55.194 0.285 RESID 95 (A): CB 18.110 18.110 18.055 0.055 RESID 95 (A): H 6.942 6.942 7.446 -0.504 RESID 96 (Q): N 115.416 115.416 119.706 -4.290 RESID 96 (Q): HA 4.035 4.035 4.194 -0.159 RESID 96 (Q): C 177.993 177.993 178.397 -0.404 RESID 96 (Q): CA 58.842 58.842 58.796 0.046 RESID 96 (Q): CB 28.029 28.029 28.633 -0.604 RESID 96 (Q): H 7.795 7.795 8.033 -0.238 RESID 97 (L): N 120.758 120.758 120.527 0.231 RESID 97 (L): HA 3.849 3.849 4.049 -0.200 RESID 97 (L): C 177.974 177.974 179.266 -1.292 RESID 97 (L): CA 59.282 59.282 58.230 1.052 RESID 97 (L): CB 41.046 41.046 41.570 -0.524 RESID 97 (L): H 8.197 8.197 7.824 0.373 RESID 98 (L): N 117.567 117.567 119.735 -2.168 RESID 98 (L): HA 3.830 3.830 3.903 -0.073 RESID 98 (L): C 178.219 178.219 179.018 -0.799 RESID 98 (L): CA 57.730 57.730 58.318 -0.588 RESID 98 (L): CB 41.862 41.862 41.216 0.646 RESID 98 (L): H 7.660 7.660 8.125 -0.465 RESID 99 (D): N 118.607 118.607 120.398 -1.791 RESID 99 (D): HA 4.109 4.109 4.402 -0.293 RESID 99 (D): C 179.382 179.382 179.202 0.180 RESID 99 (D): CA 58.035 58.035 57.711 0.324 RESID 99 (D): CB 39.839 39.839 39.980 -0.141 RESID 99 (D): H 8.295 8.295 8.626 -0.331 RESID 100 (E): N 117.542 117.542 119.714 -2.172 RESID 100 (E): HA 3.849 3.849 4.164 -0.315 RESID 100 (E): C 179.389 179.389 178.983 0.406 RESID 100 (E): CA 58.023 58.023 59.286 -1.263 RESID 100 (E): CB 29.029 29.029 29.351 -0.322 RESID 100 (E): H 8.334 8.334 8.061 0.273 RESID 101 (A): N 122.890 122.890 123.613 -0.723 RESID 101 (A): HA 3.998 3.998 4.127 -0.129 RESID 101 (A): C 180.184 180.184 179.945 0.239 RESID 101 (A): CA 55.520 55.520 55.299 0.221 RESID 101 (A): CB 17.619 17.619 18.506 -0.887 RESID 101 (A): H 8.550 8.550 7.958 0.592 RESID 102 (I): N 119.952 119.952 119.145 0.807 RESID 102 (I): HA 3.589 3.589 3.788 -0.199 RESID 102 (I): C 178.114 178.114 177.678 0.436 RESID 102 (I): CA 65.376 65.376 64.839 0.537 RESID 102 (I): CB 38.029 38.029 36.868 1.161 RESID 102 (I): H 8.493 8.493 8.785 -0.292 RESID 103 (Y): N 120.625 120.625 121.294 -0.669 RESID 103 (Y): HA 4.171 4.171 4.101 0.070 RESID 103 (Y): C 179.772 179.772 177.793 1.979 RESID 103 (Y): CA 60.724 60.724 61.757 -1.033 RESID 103 (Y): CB 37.500 37.500 38.470 -0.970 RESID 103 (Y): H 8.520 8.520 8.611 -0.091 RESID 104 (H): N 117.456 117.456 117.897 -0.441 RESID 104 (H): HA 4.425 4.425 4.110 0.315 RESID 104 (H): C 176.377 176.377 177.482 -1.105 RESID 104 (H): CA 60.043 60.043 60.185 -0.143 RESID 104 (H): CB 29.029 29.029 30.210 -1.181 RESID 104 (H): H 8.622 8.622 8.893 -0.271 RESID 105 (S): N 113.596 113.596 114.886 -1.290 RESID 105 (S): C 176.712 176.712 176.894 -0.182 RESID 105 (S): CA 61.852 61.852 61.472 0.380 RESID 105 (S): CB 63.550 63.550 63.060 0.490 RESID 105 (S): H 7.900 7.900 8.187 -0.287 RESID 106 (E): N 119.022 119.022 120.603 -1.581 RESID 106 (E): HA 4.013 4.013 4.107 -0.094 RESID 106 (E): C 177.902 177.902 178.386 -0.484 RESID 106 (E): CA 58.031 58.031 58.342 -0.311 RESID 106 (E): CB 29.279 29.279 29.551 -0.272 RESID 106 (E): H 8.181 8.181 8.411 -0.230 RESID 107 (H): N 116.482 116.482 118.563 -2.081 RESID 107 (H): HA 4.407 4.407 4.085 0.322 RESID 107 (H): C 175.575 175.575 176.408 -0.833 RESID 107 (H): CA 57.343 57.343 58.616 -1.273 RESID 107 (H): CB 28.580 28.580 29.704 -1.124 RESID 107 (H): H 7.770 7.770 7.752 0.018 RESID 108 (L): N 120.346 120.346 116.684 3.662 RESID 108 (L): HA 4.054 4.054 3.980 0.074 RESID 108 (L): C 177.404 177.404 177.109 0.295 RESID 108 (L): CA 55.991 55.991 55.138 0.853 RESID 108 (L): CB 42.030 42.030 42.563 -0.533 RESID 108 (L): H 7.682 7.682 7.473 0.209 RESID 109 (H): N 117.222 117.222 117.922 -0.700 RESID 109 (H): HA 4.054 4.054 4.200 -0.146 RESID 109 (H): C 174.606 174.606 175.476 -0.870 RESID 109 (H): CA 56.029 56.029 56.468 -0.438 RESID 109 (H): CB 28.517 28.517 28.210 0.307 RESID 109 (H): H 8.030 8.030 7.933 0.097 RESID 110 (L): N 121.114 121.114 119.797 1.317 RESID 110 (L): HA 4.298 4.298 3.975 0.323 RESID 110 (L): C 178.028 178.028 177.574 0.454 RESID 110 (L): CA 55.574 55.574 56.654 -1.080 RESID 110 (L): CB 42.076 42.076 42.151 -0.075 RESID 110 (L): H 7.973 7.973 8.087 -0.114 RESID 111 (G): N 108.631 108.631 105.488 3.143 RESID 111 (G): C 174.606 174.606 174.613 -0.007 RESID 111 (G): CA 45.580 45.580 44.784 0.796 RESID 111 (G): H 8.255 8.255 7.765 0.490 RESID 112 (L): N 121.022 121.022 120.549 0.473 RESID 112 (L): HA 4.359 4.359 4.062 0.297 RESID 112 (L): C 177.701 177.701 177.505 0.196 RESID 112 (L): CA 55.476 55.476 54.735 0.741 RESID 112 (L): CB 41.899 41.899 40.533 1.366 RESID 112 (L): H 7.981 7.981 8.477 -0.496 RESID 113 (S): N 115.471 115.471 116.610 -1.139 RESID 113 (S): HA 4.432 4.432 4.166 0.266 RESID 113 (S): C 174.381 174.381 175.290 -0.909 RESID 113 (S): CA 58.527 58.527 59.772 -1.245 RESID 113 (S): CB 63.593 63.593 63.402 0.191 RESID 113 (S): H 8.215 8.215 8.280 -0.065 RESID 114 (D): N 121.696 121.696 118.431 3.265 RESID 114 (D): HA 4.427 4.427 4.458 -0.031 RESID 114 (D): C 175.958 175.958 176.227 -0.269 RESID 114 (D): CA 54.213 54.213 55.253 -1.040 RESID 114 (D): CB 41.030 41.030 39.728 1.302 RESID 114 (D): H 8.203 8.203 8.586 -0.383 RESID 115 (R): N 120.088 120.088 116.466 3.622 RESID 115 (R): HA 4.272 4.272 4.414 -0.142 RESID 115 (R): C 175.792 175.792 175.799 -0.007 RESID 115 (R): CA 55.735 55.735 55.378 0.357 RESID 115 (R): CB 30.586 30.586 31.165 -0.579 RESID 115 (R): H 8.016 8.016 7.866 0.150 RESID 116 (H): N 120.597 120.597 120.039 0.558 RESID 116 (H): CA 53.697 53.697 58.360 -4.663 RESID 116 (H): CB 29.299 29.299 29.191 0.108 RESID 116 (H): H 8.385 8.385 8.201 0.184 RESID 117 (P): HA 4.482 4.482 4.545 -0.063 RESID 117 (P): C 177.090 177.090 176.101 0.989 RESID 117 (P): CA 63.177 63.177 63.327 -0.150 RESID 117 (P): CB 31.820 31.820 32.086 -0.266 RESID 118 (S): N 116.220 116.220 118.816 -2.596 RESID 118 (S): HA 4.465 4.465 4.198 0.267 RESID 118 (S): C 174.287 174.287 174.714 -0.427 RESID 118 (S): CA 58.110 58.110 59.385 -1.275 RESID 118 (S): CB 63.750 63.750 63.108 0.642 RESID 118 (S): H 8.487 8.487 8.302 0.185 RESID 119 (A): N 126.082 126.082 123.840 2.242 RESID 119 (A): HA 4.439 4.439 4.261 0.178 RESID 119 (A): C 176.879 176.879 178.059 -1.180 RESID 119 (A): CA 52.449 52.449 52.645 -0.196 RESID 119 (A): CB 19.483 19.483 17.027 2.456 RESID 119 (A): H 8.295 8.295 8.441 -0.146 N HA C CA CB H RESID 4 (G): 2.141 ----- 0.832 -0.055 ----- -0.108 RESID 5 (V): -0.720 -0.109 0.699 1.395 -0.309 0.713 RESID 6 (E): 1.738 0.328 0.536 -0.748 1.477 -0.461 RESID 7 (G): 3.408 ----- -0.602 0.207 ----- 0.255 RESID 8 (R): -1.062 -0.161 1.151 0.472 -0.203 0.269 RESID 9 (N): -5.296 -0.412 -0.691 0.622 -0.608 -0.178 RESID 10 (R): -3.163 -0.043 ----- -0.759 0.197 -0.198 RESID 11 (P): ----- 0.093 1.190 -0.398 -0.270 ----- RESID 12 (S): -1.886 -0.042 0.361 -0.085 -0.099 0.180 RESID 13 (A): -0.699 0.163 ----- -1.058 0.335 -0.176 RESID 14 (P): ----- ----- -0.248 0.931 -0.526 ----- RESID 15 (L): 0.061 -0.069 -1.001 -0.706 3.129 -0.659 RESID 16 (D): 0.863 -0.141 -1.629 -4.273 0.531 -0.085 RESID 17 (S): -1.907 0.028 0.590 0.537 ----- 0.382 RESID 18 (Q): 1.612 0.036 0.787 -0.122 0.145 -0.025 RESID 19 (A): 2.792 0.162 1.023 -0.170 1.077 0.647 RESID 20 (A): -1.827 0.148 -0.145 0.425 -0.153 1.122 RESID 21 (A): -1.823 0.111 0.229 0.064 -0.164 -0.426 RESID 22 (Q): 1.090 0.099 0.590 -0.010 -0.219 -0.878 RESID 23 (V): 1.847 0.328 0.146 0.077 -0.100 0.429 RESID 24 (A): -0.960 0.212 -0.971 0.353 -1.312 -0.092 RESID 25 (S): -0.700 -0.023 0.432 0.287 0.040 -0.281 RESID 26 (T): 0.223 0.385 -1.202 0.025 -0.036 0.066 RESID 27 (L): -1.332 -0.569 -0.751 0.342 0.812 -0.529 RESID 28 (Q): -4.042 -0.206 0.657 -0.191 -0.844 0.441 RESID 29 (A): -3.662 -0.038 -1.651 -0.849 0.233 -0.480 RESID 30 (L): -3.590 0.115 -1.567 -1.388 0.759 -0.534 RESID 31 (A): 0.725 0.027 -0.080 -1.831 -0.878 -0.070 RESID 32 (T): 6.454 0.869 ----- -3.888 1.821 0.213 RESID 33 (P): ----- 0.274 -0.752 0.896 0.032 ----- RESID 34 (S): -2.646 -0.196 -0.088 0.219 -0.404 0.004 RESID 35 (R): -2.869 -0.070 -0.575 1.560 -1.019 -0.856 RESID 36 (L): -2.894 0.058 1.751 -0.303 -0.273 -0.577 RESID 37 (M): 2.134 -0.175 -0.778 2.523 0.915 0.267 RESID 38 (I): -1.606 -0.169 -1.296 0.157 0.511 -0.046 RESID 39 (L): -4.299 -0.063 -0.031 -0.392 0.270 0.079 RESID 40 (T): -8.842 0.036 0.964 -1.519 -0.046 -0.528 RESID 41 (Q): 2.805 -0.069 -0.286 -0.414 -0.808 -0.096 RESID 42 (L): -6.502 ----- -0.434 -1.348 -0.602 -0.325 RESID 43 (R): 2.782 -0.139 0.778 0.211 -1.053 -0.883 RESID 44 (N): -2.839 -0.025 0.725 0.958 -0.033 0.121 RESID 45 (G): -0.488 ----- ----- -0.847 ----- -0.243 RESID 46 (P): ----- ----- 2.302 -0.267 1.638 ----- RESID 47 (L): -2.002 0.221 ----- 0.884 5.992 0.356 RESID 48 (P): ----- ----- -0.386 -0.893 -0.126 ----- RESID 49 (V): 0.553 -0.202 -1.402 -0.119 -0.238 0.658 RESID 50 (T): -5.154 0.300 0.735 -1.978 0.229 -0.679 RESID 51 (D): -0.521 -0.295 -3.812 -0.264 1.146 -1.542 RESID 52 (L): -0.235 0.043 -1.088 0.440 0.180 -0.184 RESID 53 (A): -2.183 -0.206 -0.819 0.264 -0.312 -0.078 RESID 54 (E): -2.957 0.008 0.544 0.060 0.009 -0.246 RESID 55 (A): -0.766 -0.088 1.939 0.550 -2.180 0.235 RESID 56 (I): -8.888 ----- 2.397 -1.056 0.447 -0.757 RESID 57 (G): -1.403 ----- -0.426 0.845 ----- -0.188 RESID 58 (M): -0.768 -0.147 -0.854 -2.726 6.085 -0.030 RESID 59 (E): 4.550 -0.116 2.199 1.161 -0.190 0.443 RESID 60 (Q): 1.850 0.250 -0.030 2.062 0.609 0.296 RESID 61 (S): 0.350 ----- 0.914 0.109 ----- 0.663 RESID 62 (A): 2.965 0.321 0.860 -0.413 0.354 -1.123 RESID 63 (V): 0.440 ----- -0.105 0.152 0.491 0.270 RESID 64 (S): 0.079 0.114 0.117 0.557 -0.212 0.599 RESID 65 (H): -0.197 0.188 0.300 1.284 0.128 -0.259 RESID 66 (Q): -4.125 0.013 0.748 -1.245 ----- -0.422 RESID 67 (L): -2.166 0.013 -0.363 -0.253 -0.610 0.158 RESID 68 (R): 0.388 -0.020 -0.154 -0.328 -0.590 -0.541 RESID 69 (V): -0.482 -0.071 0.666 0.041 0.444 -0.622 RESID 70 (L): -1.877 0.052 0.192 -0.371 0.570 0.083 RESID 71 (R): 2.840 -0.031 1.678 -0.698 0.090 0.168 RESID 72 (N): 3.873 ----- -0.245 0.096 -0.335 0.327 RESID 73 (L): -1.670 0.108 -1.162 -1.289 0.964 0.117 RESID 74 (G): 2.073 ----- -1.212 1.022 ----- -0.404 RESID 75 (L): -5.242 ----- 1.425 0.852 1.328 -0.303 RESID 76 (V): -1.623 -0.222 -0.440 -2.650 0.080 -0.260 RESID 77 (V): -2.494 0.787 -0.667 -0.920 ----- -0.275 RESID 78 (G): -1.538 ----- -0.697 0.542 ----- -0.202 RESID 79 (D): 1.928 -0.181 0.051 -0.069 -1.076 0.047 RESID 80 (R): -0.222 -0.425 0.638 1.107 -2.189 0.011 RESID 81 (A): 0.005 -0.252 0.325 0.243 -2.280 -0.722 RESID 82 (G): 1.959 ----- -0.367 -0.963 ----- -0.062 RESID 83 (R): 0.727 -0.275 1.626 1.172 -0.641 0.223 RESID 84 (S): -0.376 ----- 0.941 -0.857 -0.721 -0.773 RESID 85 (I): 5.931 ----- 1.720 0.608 -3.953 -0.048 RESID 86 (V): 6.433 -0.180 0.720 0.697 -0.778 0.266 RESID 87 (Y): 4.141 -0.694 -1.555 0.061 0.995 0.265 RESID 88 (S): -3.602 0.628 1.655 0.388 0.707 -0.444 RESID 89 (L): -4.829 0.667 0.625 -0.812 0.036 0.388 RESID 90 (Y): -2.861 0.488 ----- 0.948 ----- -0.578 RESID 93 (H): ----- ----- 0.270 ----- ----- ----- RESID 94 (V): 1.294 -0.244 -1.265 0.550 0.570 -0.160 RESID 95 (A): -1.010 -0.209 -1.722 0.285 0.055 -0.504 RESID 96 (Q): -4.290 -0.159 -0.404 0.046 -0.604 -0.238 RESID 97 (L): 0.231 -0.200 -1.292 1.052 -0.524 0.373 RESID 98 (L): -2.168 -0.073 -0.799 -0.588 0.646 -0.465 RESID 99 (D): -1.791 -0.293 0.180 0.324 -0.141 -0.331 RESID 100 (E): -2.172 -0.315 0.406 -1.263 -0.322 0.273 RESID 101 (A): -0.723 -0.129 0.239 0.221 -0.887 0.592 RESID 102 (I): 0.807 -0.199 0.436 0.537 1.161 -0.292 RESID 103 (Y): -0.669 0.070 1.979 -1.033 -0.970 -0.091 RESID 104 (H): -0.441 0.315 -1.105 -0.143 -1.181 -0.271 RESID 105 (S): -1.290 ----- -0.182 0.380 0.490 -0.287 RESID 106 (E): -1.581 -0.094 -0.484 -0.311 -0.272 -0.230 RESID 107 (H): -2.081 0.322 -0.833 -1.273 -1.124 0.018 RESID 108 (L): 3.662 0.074 0.295 0.853 -0.533 0.209 RESID 109 (H): -0.700 -0.146 -0.870 -0.438 0.307 0.097 RESID 110 (L): 1.317 0.323 0.454 -1.080 -0.075 -0.114 RESID 111 (G): 3.143 ----- -0.007 0.796 ----- 0.490 RESID 112 (L): 0.473 0.297 0.196 0.741 1.366 -0.496 RESID 113 (S): -1.139 0.266 -0.909 -1.245 0.191 -0.065 RESID 114 (D): 3.265 -0.031 -0.269 -1.040 1.302 -0.383 RESID 115 (R): 3.622 -0.142 -0.007 0.357 -0.579 0.150 RESID 116 (H): 0.558 ----- ----- -4.663 0.108 0.184 RESID 117 (P): ----- -0.063 0.989 -0.150 -0.266 ----- RESID 118 (S): -2.596 0.267 -0.427 -1.275 0.642 0.185 RESID 119 (A): 2.242 0.178 -1.180 -0.196 2.456 -0.146 DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 107 Average Difference: 0.506 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 108 Average Difference: -0.035 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 108 Average Difference: -0.011 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 114 Average Difference: 0.177 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 101 Average Difference: -0.111 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 107 Average Difference: 0.096 +/- 0.428 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (H): C 175.176 175.176 176.331 -1.155 RESID 3 (H): CA 55.900 55.900 57.123 -1.223 RESID 3 (H): CB 30.029 30.029 29.442 0.587 RESID 4 (G): N 110.613 110.613 108.427 2.186 RESID 4 (G): C 174.068 174.068 174.366 -0.298 RESID 4 (G): CA 45.141 45.141 45.414 -0.273 RESID 4 (G): H 8.500 8.500 8.623 -0.123 RESID 5 (V): N 119.318 119.318 116.907 2.411 RESID 5 (V): HA 4.128 4.128 4.093 0.035 RESID 5 (V): C 176.361 176.361 176.281 0.080 RESID 5 (V): CA 61.987 61.987 62.089 -0.102 RESID 5 (V): CB 32.635 32.635 32.187 0.448 RESID 5 (V): H 8.094 8.094 7.813 0.281 RESID 6 (E): N 124.369 124.369 126.137 -1.768 RESID 6 (E): HA 4.288 4.288 4.482 -0.194 RESID 6 (E): C 177.012 177.012 176.100 0.912 RESID 6 (E): CA 56.699 56.699 55.887 0.812 RESID 6 (E): CB 30.029 30.029 30.859 -0.830 RESID 6 (E): H 8.545 8.545 8.504 0.041 RESID 7 (G): N 109.747 109.747 107.150 2.597 RESID 7 (G): C 174.117 174.117 174.053 0.064 RESID 7 (G): CA 45.568 45.568 45.137 0.431 RESID 7 (G): H 8.352 8.352 8.193 0.159 RESID 8 (R): N 120.059 120.059 121.251 -1.192 RESID 8 (R): HA 4.342 4.342 3.742 0.600 RESID 8 (R): C 176.016 176.016 176.260 -0.244 RESID 8 (R): CA 55.833 55.833 58.535 -2.702 RESID 8 (R): CB 30.444 30.444 29.664 0.780 RESID 8 (R): H 8.084 8.084 8.489 -0.405 RESID 9 (N): N 119.379 119.379 116.960 2.419 RESID 9 (N): HA 4.332 4.332 4.367 -0.035 RESID 9 (N): C 174.667 174.667 173.733 0.934 RESID 9 (N): CA 53.441 53.441 54.161 -0.720 RESID 9 (N): CB 38.480 38.480 38.491 -0.011 RESID 9 (N): H 8.411 8.411 8.283 0.128 RESID 10 (R): N 121.700 121.700 116.445 5.255 RESID 10 (R): HA 4.649 4.649 4.109 0.540 RESID 10 (R): CA 53.147 53.147 55.788 -2.641 RESID 10 (R): CB 30.197 30.197 28.179 2.018 RESID 10 (R): H 8.138 8.138 8.573 -0.435 RESID 11 (P): HA 4.443 4.443 4.424 0.019 RESID 11 (P): C 176.815 176.815 176.851 -0.036 RESID 11 (P): CA 63.177 63.177 62.784 0.393 RESID 11 (P): CB 31.820 31.820 32.179 -0.359 RESID 12 (S): N 116.291 116.291 116.611 -0.320 RESID 12 (S): HA 4.418 4.418 4.196 0.222 RESID 12 (S): C 173.702 173.702 173.746 -0.044 RESID 12 (S): CA 58.031 58.031 59.073 -1.042 RESID 12 (S): CB 64.032 64.032 62.338 1.694 RESID 12 (S): H 8.325 8.325 8.476 -0.151 RESID 13 (A): N 126.862 126.862 124.858 2.004 RESID 13 (A): HA 4.388 4.388 4.544 -0.156 RESID 13 (A): CA 50.458 50.458 53.069 -2.611 RESID 13 (A): CB 18.257 18.257 18.714 -0.457 RESID 13 (A): H 8.166 8.166 8.675 -0.509 RESID 14 (P): C 176.368 176.368 175.776 0.592 RESID 14 (P): CA 62.937 62.937 62.884 0.053 RESID 14 (P): CB 32.022 32.022 29.807 2.215 RESID 15 (L): N 120.969 120.969 121.327 -0.358 RESID 15 (L): HA 4.258 4.258 4.121 0.137 RESID 15 (L): C 176.124 176.124 178.506 -2.382 RESID 15 (L): CA 54.527 54.527 55.010 -0.483 RESID 15 (L): CB 43.418 43.418 41.987 1.431 RESID 15 (L): H 7.875 7.875 7.943 -0.068 RESID 16 (D): N 121.780 121.780 122.865 -1.085 RESID 16 (D): HA 4.593 4.593 4.125 0.468 RESID 16 (D): C 176.208 176.208 177.854 -1.646 RESID 16 (D): CA 52.468 52.468 57.663 -5.195 RESID 16 (D): CB 41.629 41.629 40.637 0.992 RESID 16 (D): H 7.850 7.850 8.899 -1.049 RESID 17 (S): N 114.435 114.435 114.154 0.281 RESID 17 (S): HA 4.120 4.120 4.028 0.092 RESID 17 (S): C 177.207 177.207 176.594 0.613 RESID 17 (S): CA 62.322 62.322 61.275 1.047 RESID 17 (S): H 8.658 8.658 8.182 0.476 RESID 18 (Q): N 122.403 122.403 121.846 0.557 RESID 18 (Q): HA 4.197 4.197 4.034 0.163 RESID 18 (Q): C 178.715 178.715 177.928 0.787 RESID 18 (Q): CA 58.113 58.113 58.633 -0.520 RESID 18 (Q): CB 28.040 28.040 28.626 -0.586 RESID 18 (Q): H 8.140 8.140 8.529 -0.389 RESID 19 (A): N 124.743 124.743 121.833 2.910 RESID 19 (A): HA 4.176 4.176 3.996 0.180 RESID 19 (A): C 180.616 180.616 179.487 1.129 RESID 19 (A): CA 54.605 54.605 54.838 -0.233 RESID 19 (A): CB 19.028 19.028 17.931 1.097 RESID 19 (A): H 8.455 8.455 7.529 0.926 RESID 20 (A): N 119.089 119.089 121.135 -2.046 RESID 20 (A): HA 4.179 4.179 4.027 0.152 RESID 20 (A): C 179.239 179.239 179.390 -0.151 RESID 20 (A): CA 55.271 55.271 54.976 0.295 RESID 20 (A): CB 18.192 18.192 18.303 -0.111 RESID 20 (A): H 8.993 8.993 8.361 0.632 RESID 21 (A): N 119.226 119.226 121.007 -1.781 RESID 21 (A): HA 4.060 4.060 3.948 0.112 RESID 21 (A): C 180.230 180.230 179.683 0.547 RESID 21 (A): CA 55.143 55.143 55.047 0.097 RESID 21 (A): CB 18.028 18.028 18.081 -0.052 RESID 21 (A): H 7.724 7.724 7.898 -0.174 RESID 22 (Q): N 119.310 119.310 118.991 0.319 RESID 22 (Q): HA 4.129 4.129 4.038 0.091 RESID 22 (Q): C 179.319 179.319 178.463 0.856 RESID 22 (Q): CA 58.762 58.762 59.065 -0.303 RESID 22 (Q): CB 28.029 28.029 28.848 -0.819 RESID 22 (Q): H 7.638 7.638 8.369 -0.731 RESID 23 (V): N 121.565 121.565 119.775 1.790 RESID 23 (V): HA 3.966 3.966 3.710 0.256 RESID 23 (V): C 178.026 178.026 178.051 -0.025 RESID 23 (V): CA 66.142 66.142 65.988 0.154 RESID 23 (V): CB 30.966 30.966 31.185 -0.219 RESID 23 (V): H 8.442 8.442 8.021 0.421 RESID 24 (A): N 121.400 121.400 122.203 -0.803 RESID 24 (A): HA 4.096 4.096 3.909 0.187 RESID 24 (A): C 178.758 178.758 179.735 -0.977 RESID 24 (A): CA 55.915 55.915 55.491 0.424 RESID 24 (A): CB 16.650 16.650 17.978 -1.328 RESID 24 (A): H 8.495 8.495 8.539 -0.044 RESID 25 (S): N 112.138 112.138 113.770 -1.632 RESID 25 (S): HA 4.093 4.093 4.126 -0.033 RESID 25 (S): C 177.271 177.271 176.746 0.525 RESID 25 (S): CA 62.166 62.166 61.662 0.504 RESID 25 (S): CB 63.032 63.032 63.065 -0.032 RESID 25 (S): H 7.936 7.936 8.265 -0.329 RESID 26 (T): N 119.701 119.701 119.769 -0.068 RESID 26 (T): HA 4.380 4.380 3.951 0.429 RESID 26 (T): C 175.456 175.456 176.546 -1.090 RESID 26 (T): CA 67.129 67.129 67.024 0.105 RESID 26 (T): CB 68.800 68.800 68.868 -0.067 RESID 26 (T): H 7.775 7.775 7.616 0.159 RESID 27 (L): N 119.270 119.270 120.069 -0.799 RESID 27 (L): HA 3.563 3.563 4.073 -0.510 RESID 27 (L): C 178.390 178.390 178.834 -0.444 RESID 27 (L): CA 57.669 57.669 57.464 0.205 RESID 27 (L): CB 42.030 42.030 41.100 0.930 RESID 27 (L): H 8.006 8.006 8.312 -0.306 RESID 28 (Q): N 115.843 115.843 119.676 -3.833 RESID 28 (Q): HA 3.804 3.804 4.078 -0.274 RESID 28 (Q): C 178.657 178.657 177.901 0.756 RESID 28 (Q): CA 58.712 58.712 58.616 0.096 RESID 28 (Q): CB 28.029 28.029 28.886 -0.857 RESID 28 (Q): H 8.485 8.485 8.019 0.466 RESID 29 (A): N 118.779 118.779 122.357 -3.578 RESID 29 (A): HA 4.008 4.008 4.041 -0.033 RESID 29 (A): C 178.259 178.259 179.887 -1.628 RESID 29 (A): CA 53.962 53.962 54.751 -0.789 RESID 29 (A): CB 18.738 18.738 18.746 -0.008 RESID 29 (A): H 7.432 7.432 8.027 -0.595 RESID 30 (L): N 113.442 113.442 117.651 -4.209 RESID 30 (L): HA 3.996 3.996 3.949 0.047 RESID 30 (L): C 175.924 175.924 177.475 -1.551 RESID 30 (L): CA 55.564 55.564 56.971 -1.407 RESID 30 (L): CB 42.266 42.266 40.743 1.523 RESID 30 (L): H 7.311 7.311 7.904 -0.593 RESID 31 (A): N 119.563 119.563 118.855 0.708 RESID 31 (A): HA 4.172 4.172 4.127 0.045 RESID 31 (A): C 176.316 176.316 176.478 -0.162 RESID 31 (A): CA 51.656 51.656 52.880 -1.224 RESID 31 (A): CB 18.077 18.077 19.378 -1.300 RESID 31 (A): H 7.223 7.223 7.057 0.166 RESID 32 (T): N 114.613 114.613 111.026 3.587 RESID 32 (T): HA 4.950 4.950 4.114 0.836 RESID 32 (T): CA 58.129 58.129 61.713 -3.584 RESID 32 (T): CB 69.098 69.098 68.458 0.640 RESID 32 (T): H 8.399 8.399 8.258 0.141 RESID 33 (P): HA 4.438 4.438 4.143 0.295 RESID 33 (P): C 178.207 178.207 178.543 -0.336 RESID 33 (P): CA 66.905 66.905 66.136 0.769 RESID 33 (P): CB 31.264 31.264 31.454 -0.190 RESID 34 (S): N 110.767 110.767 113.459 -2.692 RESID 34 (S): HA 4.026 4.026 4.131 -0.105 RESID 34 (S): C 176.742 176.742 176.672 0.070 RESID 34 (S): CA 61.782 61.782 61.907 -0.125 RESID 34 (S): CB 62.432 62.432 62.634 -0.202 RESID 34 (S): H 8.407 8.407 8.450 -0.043 RESID 35 (R): N 120.135 120.135 121.586 -1.451 RESID 35 (R): HA 4.054 4.054 4.080 -0.026 RESID 35 (R): C 178.283 178.283 178.568 -0.285 RESID 35 (R): CA 60.532 60.532 58.951 1.581 RESID 35 (R): CB 28.953 28.953 29.867 -0.914 RESID 35 (R): H 7.341 7.341 7.544 -0.203 RESID 36 (L): N 118.454 118.454 122.984 -4.530 RESID 36 (L): HA 4.054 4.054 4.096 -0.042 RESID 36 (L): C 180.643 180.643 178.886 1.757 RESID 36 (L): CA 57.809 57.809 57.896 -0.087 RESID 36 (L): CB 41.778 41.778 41.425 0.353 RESID 36 (L): H 8.226 8.226 8.645 -0.419 RESID 37 (M): N 121.073 121.073 119.008 2.065 RESID 37 (M): HA 3.928 3.928 4.063 -0.135 RESID 37 (M): C 177.671 177.671 178.642 -0.971 RESID 37 (M): CA 60.613 60.613 59.521 1.092 RESID 37 (M): CB 33.128 33.128 32.667 0.461 RESID 37 (M): H 8.447 8.447 8.281 0.166 RESID 38 (I): N 118.239 118.239 120.357 -2.118 RESID 38 (I): HA 3.440 3.440 3.601 -0.161 RESID 38 (I): C 177.092 177.092 178.261 -1.169 RESID 38 (I): CA 65.675 65.675 65.575 0.100 RESID 38 (I): CB 38.255 38.255 37.824 0.431 RESID 38 (I): H 7.763 7.763 7.967 -0.204 RESID 39 (L): N 116.073 116.073 120.034 -3.961 RESID 39 (L): HA 3.826 3.826 3.894 -0.068 RESID 39 (L): C 178.941 178.941 179.043 -0.102 RESID 39 (L): CA 58.031 58.031 58.312 -0.281 RESID 39 (L): CB 41.780 41.780 41.525 0.255 RESID 39 (L): H 8.538 8.538 8.602 -0.064 RESID 40 (T): N 106.678 106.678 115.419 -8.741 RESID 40 (T): HA 3.932 3.932 3.872 0.060 RESID 40 (T): C 177.747 177.747 176.530 1.217 RESID 40 (T): CA 65.536 65.536 66.990 -1.454 RESID 40 (T): CB 68.360 68.360 68.256 0.104 RESID 40 (T): H 8.086 8.086 8.237 -0.151 RESID 41 (Q): N 122.344 122.344 121.866 0.478 RESID 41 (Q): HA 4.006 4.006 4.032 -0.026 RESID 41 (Q): C 178.348 178.348 177.982 0.366 RESID 41 (Q): CA 57.925 57.925 58.723 -0.798 RESID 41 (Q): CB 27.520 27.520 28.109 -0.589 RESID 41 (Q): H 7.593 7.593 7.772 -0.179 RESID 42 (L): N 116.302 116.302 118.545 -2.243 RESID 42 (L): C 178.418 178.418 179.961 -1.543 RESID 42 (L): CA 55.531 55.531 57.290 -1.759 RESID 42 (L): CB 41.349 41.349 41.751 -0.402 RESID 42 (L): H 7.570 7.570 7.793 -0.223 RESID 43 (R): N 119.954 119.954 119.882 0.072 RESID 43 (R): HA 3.915 3.915 4.059 -0.144 RESID 43 (R): C 177.205 177.205 176.926 0.279 RESID 43 (R): CA 58.704 58.704 58.994 -0.290 RESID 43 (R): CB 29.443 29.443 30.787 -1.344 RESID 43 (R): H 7.612 7.612 8.127 -0.515 RESID 44 (N): N 114.682 114.682 117.351 -2.669 RESID 44 (N): HA 4.760 4.760 4.825 -0.065 RESID 44 (N): C 174.507 174.507 173.700 0.807 RESID 44 (N): CA 53.953 53.953 52.817 1.136 RESID 44 (N): CB 39.030 39.030 39.591 -0.561 RESID 44 (N): H 7.567 7.567 7.922 -0.355 RESID 45 (G): N 109.113 109.113 109.452 -0.339 RESID 45 (G): CA 44.268 44.268 45.310 -1.042 RESID 45 (G): H 7.361 7.361 7.515 -0.154 RESID 46 (P): C 178.412 178.412 175.793 2.619 RESID 46 (P): CA 62.580 62.580 62.386 0.194 RESID 46 (P): CB 33.129 33.129 31.544 1.585 RESID 47 (L): N 120.363 120.363 123.082 -2.719 RESID 47 (L): HA 5.031 5.031 4.829 0.202 RESID 47 (L): CA 52.550 52.550 51.127 1.423 RESID 47 (L): CB 48.210 48.210 42.216 5.994 RESID 47 (L): H 8.252 8.252 7.644 0.608 RESID 48 (P): C 177.313 177.313 178.033 -0.720 RESID 48 (P): CA 61.835 61.835 62.690 -0.855 RESID 48 (P): CB 32.383 32.383 32.571 -0.188 RESID 49 (V): N 119.384 119.384 115.703 3.681 RESID 49 (V): HA 3.607 3.607 3.741 -0.134 RESID 49 (V): C 176.710 176.710 177.614 -0.904 RESID 49 (V): CA 66.188 66.188 66.255 -0.067 RESID 49 (V): CB 31.581 31.581 31.556 0.025 RESID 49 (V): H 9.074 9.074 8.581 0.493 RESID 50 (T): N 111.293 111.293 113.766 -2.473 RESID 50 (T): HA 4.181 4.181 3.926 0.255 RESID 50 (T): C 176.717 176.717 176.140 0.577 RESID 50 (T): CA 65.063 65.063 66.746 -1.683 RESID 50 (T): CB 68.032 68.032 68.363 -0.331 RESID 50 (T): H 7.848 7.848 8.058 -0.210 RESID 51 (D): N 120.138 120.138 120.864 -0.726 RESID 51 (D): HA 4.205 4.205 4.415 -0.210 RESID 51 (D): C 174.723 174.723 178.415 -3.692 RESID 51 (D): CA 56.781 56.781 56.822 -0.042 RESID 51 (D): CB 41.111 41.111 40.222 0.889 RESID 51 (D): H 7.108 7.108 8.560 -1.452 RESID 52 (L): N 121.089 121.089 120.687 0.402 RESID 52 (L): HA 3.985 3.985 4.043 -0.058 RESID 52 (L): C 177.089 177.089 178.092 -1.003 RESID 52 (L): CA 58.161 58.161 57.869 0.292 RESID 52 (L): CB 41.780 41.780 41.704 0.076 RESID 52 (L): H 7.943 7.943 7.764 0.179 RESID 53 (A): N 119.237 119.237 121.026 -1.789 RESID 53 (A): HA 3.872 3.872 4.067 -0.195 RESID 53 (A): C 179.466 179.466 180.158 -0.692 RESID 53 (A): CA 55.663 55.663 55.046 0.617 RESID 53 (A): CB 17.619 17.619 17.845 -0.226 RESID 53 (A): H 8.480 8.480 8.163 0.317 RESID 54 (E): N 115.655 115.655 119.611 -3.956 RESID 54 (E): HA 4.054 4.054 4.051 0.003 RESID 54 (E): C 179.073 179.073 178.244 0.829 RESID 54 (E): CA 58.827 58.827 58.735 0.092 RESID 54 (E): CB 29.400 29.400 29.670 -0.270 RESID 54 (E): H 7.705 7.705 8.065 -0.360 RESID 55 (A): N 120.276 120.276 121.413 -1.137 RESID 55 (A): HA 4.137 4.137 4.208 -0.071 RESID 55 (A): C 179.771 179.771 177.814 1.957 RESID 55 (A): CA 54.661 54.661 54.221 0.440 RESID 55 (A): CB 18.235 18.235 20.260 -2.025 RESID 55 (A): H 7.928 7.928 7.769 0.159 RESID 56 (I): N 107.195 107.195 116.239 -9.044 RESID 56 (I): C 176.053 176.053 173.711 2.342 RESID 56 (I): CA 60.551 60.551 61.511 -0.960 RESID 56 (I): CB 38.497 38.497 37.980 0.517 RESID 56 (I): H 7.507 7.507 8.226 -0.719 RESID 57 (G): N 111.108 111.108 112.683 -1.575 RESID 57 (G): C 174.421 174.421 174.335 0.086 RESID 57 (G): CA 46.960 46.960 46.203 0.757 RESID 57 (G): H 7.757 7.757 8.002 -0.245 RESID 58 (M): N 118.089 118.089 118.620 -0.531 RESID 58 (M): HA 3.933 3.933 3.993 -0.060 RESID 58 (M): C 174.157 174.157 174.839 -0.682 RESID 58 (M): CA 54.091 54.091 56.867 -2.776 RESID 58 (M): CB 38.062 38.062 31.308 6.754 RESID 58 (M): H 7.659 7.659 7.757 -0.098 RESID 59 (E): N 121.656 121.656 115.122 6.534 RESID 59 (E): HA 4.340 4.340 4.470 -0.130 RESID 59 (E): C 178.355 178.355 176.891 1.464 RESID 59 (E): CA 56.643 56.643 55.524 1.119 RESID 59 (E): CB 30.029 30.029 29.362 0.667 RESID 59 (E): H 8.523 8.523 8.203 0.320 RESID 60 (Q): N 123.686 123.686 121.029 2.657 RESID 60 (Q): HA 4.214 4.214 3.862 0.352 RESID 60 (Q): C 177.961 177.961 177.260 0.701 RESID 60 (Q): CA 60.616 60.616 58.662 1.954 RESID 60 (Q): CB 29.015 29.015 27.740 1.275 RESID 60 (Q): H 9.009 9.009 8.698 0.311 RESID 61 (S): N 115.101 115.101 114.939 0.162 RESID 61 (S): C 176.801 176.801 175.687 1.114 RESID 61 (S): CA 61.213 61.213 60.149 1.064 RESID 61 (S): H 8.964 8.964 8.144 0.820 RESID 62 (A): N 126.069 126.069 123.735 2.334 RESID 62 (A): HA 4.351 4.351 4.370 -0.019 RESID 62 (A): C 180.635 180.635 179.399 1.236 RESID 62 (A): CA 54.258 54.258 54.425 -0.167 RESID 62 (A): CB 18.623 18.623 19.154 -0.531 RESID 62 (A): H 7.103 7.103 8.174 -1.071 RESID 63 (V): N 119.252 119.252 119.564 -0.312 RESID 63 (V): C 177.842 177.842 178.290 -0.448 RESID 63 (V): CA 66.798 66.798 66.289 0.509 RESID 63 (V): CB 31.264 31.264 31.642 -0.378 RESID 63 (V): H 7.971 7.971 7.535 0.436 RESID 64 (S): N 115.494 115.494 116.080 -0.586 RESID 64 (S): HA 4.034 4.034 3.900 0.134 RESID 64 (S): C 176.835 176.835 176.989 -0.154 RESID 64 (S): CA 62.400 62.400 62.279 0.121 RESID 64 (S): CB 62.752 62.752 62.580 0.172 RESID 64 (S): H 8.743 8.743 8.038 0.705 RESID 65 (H): N 120.010 120.010 121.233 -1.223 RESID 65 (H): HA 4.360 4.360 4.236 0.124 RESID 65 (H): C 177.731 177.731 177.953 -0.222 RESID 65 (H): CA 59.998 59.998 59.903 0.095 RESID 65 (H): CB 29.934 29.934 29.694 0.240 RESID 65 (H): H 7.804 7.804 7.849 -0.045 RESID 66 (Q): N 115.590 115.590 119.227 -3.637 RESID 66 (Q): HA 4.035 4.035 3.997 0.038 RESID 66 (Q): C 179.055 179.055 178.402 0.653 RESID 66 (Q): CA 57.530 57.530 59.007 -1.477 RESID 66 (Q): H 7.751 7.751 8.294 -0.543 RESID 67 (L): N 118.746 118.746 121.395 -2.649 RESID 67 (L): HA 3.947 3.947 3.912 0.035 RESID 67 (L): C 178.334 178.334 178.636 -0.302 RESID 67 (L): CA 57.846 57.846 58.175 -0.329 RESID 67 (L): CB 41.103 41.103 41.773 -0.670 RESID 67 (L): H 8.648 8.648 8.575 0.073 RESID 68 (R): N 119.610 119.610 118.265 1.345 RESID 68 (R): HA 3.943 3.943 4.000 -0.057 RESID 68 (R): C 178.807 178.807 178.928 -0.121 RESID 68 (R): CA 59.377 59.377 58.861 0.516 RESID 68 (R): CB 29.475 29.475 29.611 -0.136 RESID 68 (R): H 7.607 7.607 8.111 -0.504 RESID 69 (V): N 119.719 119.719 120.503 -0.784 RESID 69 (V): HA 3.633 3.633 3.729 -0.096 RESID 69 (V): C 178.690 178.690 178.193 0.497 RESID 69 (V): CA 66.454 66.454 66.623 -0.169 RESID 69 (V): CB 31.779 31.779 31.487 0.292 RESID 69 (V): H 7.259 7.259 7.876 -0.617 RESID 70 (L): N 117.532 117.532 118.972 -1.440 RESID 70 (L): HA 3.948 3.948 3.911 0.037 RESID 70 (L): C 179.144 179.144 178.930 0.214 RESID 70 (L): CA 57.750 57.750 57.973 -0.223 RESID 70 (L): CB 41.860 41.860 41.294 0.566 RESID 70 (L): H 8.375 8.375 8.285 0.090 RESID 71 (R): N 122.498 122.498 119.928 2.570 RESID 71 (R): HA 3.931 3.931 3.993 -0.062 RESID 71 (R): C 180.499 180.499 178.796 1.703 RESID 71 (R): CA 58.777 58.777 59.565 -0.787 RESID 71 (R): CB 30.155 30.155 30.043 0.112 RESID 71 (R): H 8.822 8.822 8.536 0.286 RESID 72 (N): N 121.816 121.816 118.152 3.664 RESID 72 (N): C 177.170 177.170 177.479 -0.309 RESID 72 (N): CA 55.777 55.777 55.638 0.139 RESID 72 (N): CB 37.734 37.734 37.924 -0.190 RESID 72 (N): H 8.144 8.144 7.857 0.287 RESID 73 (L): N 117.044 117.044 118.654 -1.610 RESID 73 (L): HA 4.345 4.345 4.291 0.054 RESID 73 (L): C 176.984 176.984 177.804 -0.820 RESID 73 (L): CA 55.125 55.125 56.377 -1.252 RESID 73 (L): CB 43.269 43.269 42.426 0.843 RESID 73 (L): H 7.804 7.804 7.615 0.189 RESID 74 (G): N 106.621 106.621 107.020 -0.399 RESID 74 (G): C 173.266 173.266 173.301 -0.035 RESID 74 (G): CA 46.022 46.022 45.081 0.941 RESID 74 (G): H 7.851 7.851 8.345 -0.494 RESID 75 (L): N 114.582 114.582 121.984 -7.402 RESID 75 (L): C 177.562 177.562 174.785 2.777 RESID 75 (L): CA 56.031 56.031 55.655 0.376 RESID 75 (L): CB 44.444 44.444 44.273 0.171 RESID 75 (L): H 7.808 7.808 8.186 -0.378 RESID 76 (V): N 110.980 110.980 114.393 -3.413 RESID 76 (V): HA 4.527 4.527 4.716 -0.189 RESID 76 (V): C 173.922 173.922 173.797 0.125 RESID 76 (V): CA 57.943 57.943 59.780 -1.837 RESID 76 (V): CB 36.029 36.029 35.386 0.643 RESID 76 (V): H 7.079 7.079 7.433 -0.354 RESID 77 (V): N 118.619 118.619 119.933 -1.314 RESID 77 (V): HA 5.302 5.302 4.428 0.874 RESID 77 (V): C 174.041 174.041 174.200 -0.159 RESID 77 (V): CA 59.999 59.999 60.769 -0.770 RESID 77 (V): H 9.024 9.024 9.108 -0.084 RESID 78 (G): N 109.451 109.451 109.664 -0.213 RESID 78 (G): C 172.225 172.225 172.740 -0.515 RESID 78 (G): CA 44.462 44.462 44.341 0.121 RESID 78 (G): H 8.265 8.265 8.320 -0.055 RESID 79 (D): N 122.826 122.826 123.109 -0.283 RESID 79 (D): HA 4.746 4.746 4.988 -0.242 RESID 79 (D): C 174.817 174.817 175.216 -0.399 RESID 79 (D): CA 53.111 53.111 52.969 0.142 RESID 79 (D): CB 43.655 43.655 44.116 -0.461 RESID 79 (D): H 8.479 8.479 8.613 -0.134 RESID 80 (R): N 122.613 122.613 120.640 1.973 RESID 80 (R): HA 4.412 4.412 5.037 -0.625 RESID 80 (R): C 175.546 175.546 174.670 0.876 RESID 80 (R): CA 56.318 56.318 54.818 1.500 RESID 80 (R): CB 30.376 30.376 32.371 -1.995 RESID 80 (R): H 8.580 8.580 8.442 0.138 RESID 81 (A): N 129.263 129.263 126.310 2.953 RESID 81 (A): HA 4.452 4.452 4.551 -0.099 RESID 81 (A): C 177.126 177.126 177.331 -0.205 RESID 81 (A): CA 51.620 51.620 51.417 0.203 RESID 81 (A): CB 19.260 19.260 20.468 -1.208 RESID 81 (A): H 8.396 8.396 8.044 0.352 RESID 82 (G): N 112.739 112.739 108.808 3.931 RESID 82 (G): C 174.856 174.856 175.672 -0.816 RESID 82 (G): CA 46.392 46.392 46.463 -0.071 RESID 82 (G): H 8.641 8.641 8.626 0.015 RESID 83 (R): N 124.780 124.780 118.589 6.191 RESID 83 (R): HA 4.323 4.323 4.363 -0.040 RESID 83 (R): C 176.339 176.339 176.065 0.274 RESID 83 (R): CA 56.690 56.690 57.232 -0.542 RESID 83 (R): CB 30.221 30.221 30.726 -0.505 RESID 83 (R): H 8.728 8.728 8.259 0.469 RESID 84 (S): N 114.678 114.678 109.550 5.128 RESID 84 (S): C 172.869 172.869 172.210 0.659 RESID 84 (S): CA 56.834 56.834 57.632 -0.798 RESID 84 (S): CB 65.191 65.191 65.177 0.014 RESID 84 (S): H 7.821 7.821 7.338 0.483 RESID 85 (I): N 122.996 122.996 118.008 4.988 RESID 85 (I): C 175.521 175.521 174.405 1.116 RESID 85 (I): CA 60.235 60.235 59.284 0.951 RESID 85 (I): CB 38.136 38.136 40.820 -2.684 RESID 85 (I): H 8.232 8.232 8.188 0.044 RESID 86 (V): N 121.845 121.845 123.349 -1.504 RESID 86 (V): HA 4.310 4.310 4.303 0.007 RESID 86 (V): C 174.818 174.818 174.244 0.574 RESID 86 (V): CA 59.738 59.738 60.877 -1.139 RESID 86 (V): CB 34.221 34.221 35.978 -1.757 RESID 86 (V): H 8.495 8.495 8.743 -0.248 RESID 87 (Y): N 125.020 125.020 126.280 -1.260 RESID 87 (Y): HA 4.319 4.319 4.800 -0.481 RESID 87 (Y): C 173.808 173.808 175.217 -1.409 RESID 87 (Y): CA 57.465 57.465 57.718 -0.253 RESID 87 (Y): CB 41.480 41.480 39.813 1.667 RESID 87 (Y): H 8.488 8.488 8.736 -0.248 RESID 88 (S): N 110.681 110.681 114.833 -4.152 RESID 88 (S): HA 5.414 5.414 4.922 0.492 RESID 88 (S): C 174.693 174.693 172.908 1.785 RESID 88 (S): CA 56.113 56.113 55.938 0.175 RESID 88 (S): CB 66.309 66.309 65.281 1.028 RESID 88 (S): H 8.718 8.718 9.096 -0.378 RESID 89 (L): N 119.612 119.612 123.527 -3.915 RESID 89 (L): HA 4.927 4.927 4.228 0.699 RESID 89 (L): C 179.031 179.031 177.491 1.540 RESID 89 (L): CA 55.325 55.325 55.592 -0.267 RESID 89 (L): CB 41.720 41.720 42.467 -0.747 RESID 89 (L): H 9.034 9.034 8.587 0.447 RESID 90 (Y): N 120.540 120.540 123.264 -2.724 RESID 90 (Y): HA 4.622 4.622 4.179 0.443 RESID 90 (Y): CA 61.712 61.712 60.824 0.888 RESID 90 (Y): H 8.075 8.075 8.345 -0.271 RESID 93 (H): C 177.850 177.850 177.046 0.804 RESID 94 (V): N 120.211 120.211 114.911 5.300 RESID 94 (V): HA 3.501 3.501 3.563 -0.062 RESID 94 (V): C 176.785 176.785 177.124 -0.339 RESID 94 (V): CA 66.666 66.666 65.057 1.609 RESID 94 (V): CB 31.637 31.637 31.181 0.456 RESID 94 (V): H 8.164 8.164 8.117 0.047 RESID 95 (A): N 119.221 119.221 122.918 -3.697 RESID 95 (A): HA 3.790 3.790 3.914 -0.124 RESID 95 (A): C 177.979 177.979 179.807 -1.828 RESID 95 (A): CA 55.479 55.479 55.264 0.215 RESID 95 (A): CB 18.110 18.110 18.049 0.061 RESID 95 (A): H 6.942 6.942 8.232 -1.290 RESID 96 (Q): N 115.416 115.416 117.855 -2.439 RESID 96 (Q): HA 4.035 4.035 4.028 0.007 RESID 96 (Q): C 177.993 177.993 178.617 -0.624 RESID 96 (Q): CA 58.842 58.842 58.471 0.371 RESID 96 (Q): CB 28.029 28.029 28.453 -0.425 RESID 96 (Q): H 7.795 7.795 8.409 -0.614 RESID 97 (L): N 120.758 120.758 121.924 -1.166 RESID 97 (L): HA 3.849 3.849 4.017 -0.168 RESID 97 (L): C 177.974 177.974 178.706 -0.732 RESID 97 (L): CA 59.282 59.282 58.143 1.139 RESID 97 (L): CB 41.046 41.046 41.864 -0.818 RESID 97 (L): H 8.197 8.197 8.006 0.191 RESID 98 (L): N 117.567 117.567 118.958 -1.391 RESID 98 (L): HA 3.830 3.830 3.827 0.003 RESID 98 (L): C 178.219 178.219 178.872 -0.653 RESID 98 (L): CA 57.730 57.730 58.350 -0.620 RESID 98 (L): CB 41.862 41.862 41.173 0.689 RESID 98 (L): H 7.660 7.660 8.682 -1.022 RESID 99 (D): N 118.607 118.607 119.600 -0.993 RESID 99 (D): HA 4.109 4.109 4.343 -0.234 RESID 99 (D): C 179.382 179.382 178.588 0.794 RESID 99 (D): CA 58.035 58.035 57.647 0.388 RESID 99 (D): CB 39.839 39.839 40.328 -0.488 RESID 99 (D): H 8.295 8.295 8.214 0.081 RESID 100 (E): N 117.542 117.542 119.380 -1.838 RESID 100 (E): HA 3.849 3.849 3.654 0.195 RESID 100 (E): C 179.389 179.389 178.600 0.789 RESID 100 (E): CA 58.023 58.023 58.912 -0.889 RESID 100 (E): CB 29.029 29.029 29.140 -0.111 RESID 100 (E): H 8.334 8.334 7.938 0.396 RESID 101 (A): N 122.890 122.890 123.311 -0.421 RESID 101 (A): HA 3.998 3.998 4.089 -0.091 RESID 101 (A): C 180.184 180.184 179.866 0.318 RESID 101 (A): CA 55.520 55.520 55.077 0.443 RESID 101 (A): CB 17.619 17.619 18.506 -0.888 RESID 101 (A): H 8.550 8.550 7.980 0.570 RESID 102 (I): N 119.952 119.952 119.417 0.535 RESID 102 (I): HA 3.589 3.589 3.737 -0.148 RESID 102 (I): C 178.114 178.114 178.351 -0.237 RESID 102 (I): CA 65.376 65.376 65.338 0.038 RESID 102 (I): CB 38.029 38.029 37.166 0.863 RESID 102 (I): H 8.493 8.493 8.671 -0.178 RESID 103 (Y): N 120.625 120.625 119.827 0.798 RESID 103 (Y): HA 4.171 4.171 4.284 -0.113 RESID 103 (Y): C 179.772 179.772 179.264 0.508 RESID 103 (Y): CA 60.724 60.724 61.400 -0.676 RESID 103 (Y): CB 37.500 37.500 37.676 -0.176 RESID 103 (Y): H 8.520 8.520 8.563 -0.043 RESID 104 (H): N 117.456 117.456 117.849 -0.393 RESID 104 (H): HA 4.425 4.425 4.222 0.203 RESID 104 (H): C 176.377 176.377 177.828 -1.451 RESID 104 (H): CA 60.043 60.043 58.981 1.062 RESID 104 (H): CB 29.029 29.029 29.975 -0.946 RESID 104 (H): H 8.622 8.622 8.605 0.017 RESID 105 (S): N 113.596 113.596 114.334 -0.738 RESID 105 (S): C 176.712 176.712 176.324 0.388 RESID 105 (S): CA 61.852 61.852 61.519 0.333 RESID 105 (S): CB 63.550 63.550 63.311 0.239 RESID 105 (S): H 7.900 7.900 8.471 -0.571 RESID 106 (E): N 119.022 119.022 122.279 -3.257 RESID 106 (E): HA 4.013 4.013 4.152 -0.139 RESID 106 (E): C 177.902 177.902 178.708 -0.806 RESID 106 (E): CA 58.031 58.031 58.849 -0.818 RESID 106 (E): CB 29.279 29.279 29.573 -0.294 RESID 106 (E): H 8.181 8.181 8.434 -0.253 RESID 107 (H): N 116.482 116.482 118.962 -2.480 RESID 107 (H): HA 4.407 4.407 4.317 0.090 RESID 107 (H): C 175.575 175.575 176.932 -1.357 RESID 107 (H): CA 57.343 57.343 59.144 -1.801 RESID 107 (H): CB 28.580 28.580 29.839 -1.259 RESID 107 (H): H 7.770 7.770 8.097 -0.327 RESID 108 (L): N 120.346 120.346 118.296 2.050 RESID 108 (L): HA 4.054 4.054 3.994 0.060 RESID 108 (L): C 177.404 177.404 176.212 1.192 RESID 108 (L): CA 55.991 55.991 56.165 -0.174 RESID 108 (L): CB 42.030 42.030 43.097 -1.067 RESID 108 (L): H 7.682 7.682 8.097 -0.415 RESID 109 (H): N 117.222 117.222 114.714 2.508 RESID 109 (H): HA 4.054 4.054 4.173 -0.119 RESID 109 (H): C 174.606 174.606 176.517 -1.911 RESID 109 (H): CA 56.029 56.029 56.800 -0.771 RESID 109 (H): CB 28.517 28.517 28.944 -0.427 RESID 109 (H): H 8.030 8.030 7.905 0.125 RESID 110 (L): N 121.114 121.114 123.385 -2.271 RESID 110 (L): HA 4.298 4.298 4.080 0.218 RESID 110 (L): C 178.028 178.028 177.220 0.808 RESID 110 (L): CA 55.574 55.574 55.686 -0.112 RESID 110 (L): CB 42.076 42.076 42.215 -0.139 RESID 110 (L): H 7.973 7.973 7.799 0.174 RESID 111 (G): N 108.631 108.631 106.180 2.451 RESID 111 (G): C 174.606 174.606 175.197 -0.591 RESID 111 (G): CA 45.580 45.580 44.392 1.188 RESID 111 (G): H 8.255 8.255 7.715 0.540 RESID 112 (L): N 121.022 121.022 120.003 1.019 RESID 112 (L): HA 4.359 4.359 4.251 0.108 RESID 112 (L): C 177.701 177.701 177.700 0.001 RESID 112 (L): CA 55.476 55.476 56.013 -0.537 RESID 112 (L): CB 41.899 41.899 41.675 0.224 RESID 112 (L): H 7.981 7.981 8.562 -0.581 RESID 113 (S): N 115.471 115.471 112.866 2.605 RESID 113 (S): HA 4.432 4.432 4.346 0.086 RESID 113 (S): C 174.381 174.381 173.513 0.868 RESID 113 (S): CA 58.527 58.527 58.521 0.006 RESID 113 (S): CB 63.593 63.593 64.414 -0.821 RESID 113 (S): H 8.215 8.215 7.641 0.574 RESID 114 (D): N 121.696 121.696 123.660 -1.964 RESID 114 (D): HA 4.427 4.427 4.599 -0.172 RESID 114 (D): C 175.958 175.958 174.990 0.968 RESID 114 (D): CA 54.213 54.213 54.550 -0.337 RESID 114 (D): CB 41.030 41.030 41.037 -0.007 RESID 114 (D): H 8.203 8.203 8.439 -0.236 RESID 115 (R): N 120.088 120.088 121.842 -1.754 RESID 115 (R): HA 4.272 4.272 4.368 -0.096 RESID 115 (R): C 175.792 175.792 176.191 -0.399 RESID 115 (R): CA 55.735 55.735 56.408 -0.673 RESID 115 (R): CB 30.586 30.586 30.448 0.138 RESID 115 (R): H 8.016 8.016 8.365 -0.349 RESID 116 (H): N 120.597 120.597 119.632 0.965 RESID 116 (H): CA 53.697 53.697 55.601 -1.904 RESID 116 (H): CB 29.299 29.299 28.610 0.689 RESID 116 (H): H 8.385 8.385 8.958 -0.573 RESID 117 (P): HA 4.482 4.482 4.362 0.120 RESID 117 (P): C 177.090 177.090 177.586 -0.496 RESID 117 (P): CA 63.177 63.177 64.061 -0.884 RESID 117 (P): CB 31.820 31.820 32.363 -0.543 RESID 118 (S): N 116.220 116.220 115.048 1.172 RESID 118 (S): HA 4.465 4.465 4.566 -0.101 RESID 118 (S): C 174.287 174.287 173.649 0.638 RESID 118 (S): CA 58.110 58.110 58.422 -0.312 RESID 118 (S): CB 63.750 63.750 63.975 -0.225 RESID 118 (S): H 8.487 8.487 7.948 0.539 RESID 119 (A): N 126.082 126.082 124.556 1.526 RESID 119 (A): HA 4.439 4.439 5.153 -0.714 RESID 119 (A): C 176.879 176.879 175.977 0.902 RESID 119 (A): CA 52.449 52.449 51.283 1.166 RESID 119 (A): CB 19.483 19.483 21.393 -1.910 RESID 119 (A): H 8.295 8.295 8.763 -0.468 N HA C CA CB H RESID 4 (G): 2.186 ----- -0.298 -0.273 ----- -0.123 RESID 5 (V): 2.411 0.035 0.080 -0.102 0.448 0.281 RESID 6 (E): -1.768 -0.194 0.912 0.812 -0.830 0.041 RESID 7 (G): 2.597 ----- 0.064 0.431 ----- 0.159 RESID 8 (R): -1.192 0.600 -0.244 -2.702 0.780 -0.405 RESID 9 (N): 2.419 -0.035 0.934 -0.720 -0.011 0.128 RESID 10 (R): 5.255 0.540 ----- -2.641 2.018 -0.435 RESID 11 (P): ----- 0.019 -0.036 0.393 -0.359 ----- RESID 12 (S): -0.320 0.222 -0.044 -1.042 1.694 -0.151 RESID 13 (A): 2.004 -0.156 ----- -2.611 -0.457 -0.509 RESID 14 (P): ----- ----- 0.592 0.053 2.215 ----- RESID 15 (L): -0.358 0.137 -2.382 -0.483 1.431 -0.068 RESID 16 (D): -1.085 0.468 -1.646 -5.195 0.992 -1.049 RESID 17 (S): 0.281 0.092 0.613 1.047 ----- 0.476 RESID 18 (Q): 0.557 0.163 0.787 -0.520 -0.586 -0.389 RESID 19 (A): 2.910 0.180 1.129 -0.233 1.097 0.926 RESID 20 (A): -2.046 0.152 -0.151 0.295 -0.111 0.632 RESID 21 (A): -1.781 0.112 0.547 0.097 -0.052 -0.174 RESID 22 (Q): 0.319 0.091 0.856 -0.303 -0.819 -0.731 RESID 23 (V): 1.790 0.256 -0.025 0.154 -0.219 0.421 RESID 24 (A): -0.803 0.187 -0.977 0.424 -1.328 -0.044 RESID 25 (S): -1.632 -0.033 0.525 0.504 -0.032 -0.329 RESID 26 (T): -0.068 0.429 -1.090 0.105 -0.067 0.159 RESID 27 (L): -0.799 -0.510 -0.444 0.205 0.930 -0.306 RESID 28 (Q): -3.833 -0.274 0.756 0.096 -0.857 0.466 RESID 29 (A): -3.578 -0.033 -1.628 -0.789 -0.008 -0.595 RESID 30 (L): -4.209 0.047 -1.551 -1.407 1.523 -0.593 RESID 31 (A): 0.708 0.045 -0.162 -1.224 -1.300 0.166 RESID 32 (T): 3.587 0.836 ----- -3.584 0.640 0.141 RESID 33 (P): ----- 0.295 -0.336 0.769 -0.190 ----- RESID 34 (S): -2.692 -0.105 0.070 -0.125 -0.202 -0.043 RESID 35 (R): -1.451 -0.026 -0.285 1.581 -0.914 -0.203 RESID 36 (L): -4.530 -0.042 1.757 -0.087 0.353 -0.419 RESID 37 (M): 2.065 -0.135 -0.971 1.092 0.461 0.166 RESID 38 (I): -2.118 -0.161 -1.169 0.100 0.431 -0.204 RESID 39 (L): -3.961 -0.068 -0.102 -0.281 0.255 -0.064 RESID 40 (T): -8.741 0.060 1.217 -1.454 0.104 -0.151 RESID 41 (Q): 0.478 -0.026 0.366 -0.798 -0.589 -0.179 RESID 42 (L): -2.243 ----- -1.543 -1.759 -0.402 -0.223 RESID 43 (R): 0.072 -0.144 0.279 -0.290 -1.344 -0.515 RESID 44 (N): -2.669 -0.065 0.807 1.136 -0.561 -0.355 RESID 45 (G): -0.339 ----- ----- -1.042 ----- -0.154 RESID 46 (P): ----- ----- 2.619 0.194 1.585 ----- RESID 47 (L): -2.719 0.202 ----- 1.423 5.994 0.608 RESID 48 (P): ----- ----- -0.720 -0.855 -0.188 ----- RESID 49 (V): 3.681 -0.134 -0.904 -0.067 0.025 0.493 RESID 50 (T): -2.473 0.255 0.577 -1.683 -0.331 -0.210 RESID 51 (D): -0.726 -0.210 -3.692 -0.042 0.889 -1.452 RESID 52 (L): 0.402 -0.058 -1.003 0.292 0.076 0.179 RESID 53 (A): -1.789 -0.195 -0.692 0.617 -0.226 0.317 RESID 54 (E): -3.956 0.003 0.829 0.092 -0.270 -0.360 RESID 55 (A): -1.137 -0.071 1.957 0.440 -2.025 0.159 RESID 56 (I): -9.044 ----- 2.342 -0.960 0.517 -0.719 RESID 57 (G): -1.575 ----- 0.086 0.757 ----- -0.245 RESID 58 (M): -0.531 -0.060 -0.682 -2.776 6.754 -0.098 RESID 59 (E): 6.534 -0.130 1.464 1.119 0.667 0.320 RESID 60 (Q): 2.657 0.352 0.701 1.954 1.275 0.311 RESID 61 (S): 0.162 ----- 1.114 1.064 ----- 0.820 RESID 62 (A): 2.334 -0.019 1.236 -0.167 -0.531 -1.071 RESID 63 (V): -0.312 ----- -0.448 0.509 -0.378 0.436 RESID 64 (S): -0.586 0.134 -0.154 0.121 0.172 0.705 RESID 65 (H): -1.223 0.124 -0.222 0.095 0.240 -0.045 RESID 66 (Q): -3.637 0.038 0.653 -1.477 ----- -0.543 RESID 67 (L): -2.649 0.035 -0.302 -0.329 -0.670 0.073 RESID 68 (R): 1.345 -0.057 -0.121 0.516 -0.136 -0.504 RESID 69 (V): -0.784 -0.096 0.497 -0.169 0.292 -0.617 RESID 70 (L): -1.440 0.037 0.214 -0.223 0.566 0.090 RESID 71 (R): 2.570 -0.062 1.703 -0.787 0.112 0.286 RESID 72 (N): 3.664 ----- -0.309 0.139 -0.190 0.287 RESID 73 (L): -1.610 0.054 -0.820 -1.252 0.843 0.189 RESID 74 (G): -0.399 ----- -0.035 0.941 ----- -0.494 RESID 75 (L): -7.402 ----- 2.777 0.376 0.171 -0.378 RESID 76 (V): -3.413 -0.189 0.125 -1.837 0.643 -0.354 RESID 77 (V): -1.314 0.874 -0.159 -0.770 ----- -0.084 RESID 78 (G): -0.213 ----- -0.515 0.121 ----- -0.055 RESID 79 (D): -0.283 -0.242 -0.399 0.142 -0.461 -0.134 RESID 80 (R): 1.973 -0.625 0.876 1.500 -1.995 0.138 RESID 81 (A): 2.953 -0.099 -0.205 0.203 -1.208 0.352 RESID 82 (G): 3.931 ----- -0.816 -0.071 ----- 0.015 RESID 83 (R): 6.191 -0.040 0.274 -0.542 -0.505 0.469 RESID 84 (S): 5.128 ----- 0.659 -0.798 0.014 0.483 RESID 85 (I): 4.988 ----- 1.116 0.951 -2.684 0.044 RESID 86 (V): -1.504 0.007 0.574 -1.139 -1.757 -0.248 RESID 87 (Y): -1.260 -0.481 -1.409 -0.253 1.667 -0.248 RESID 88 (S): -4.152 0.492 1.785 0.175 1.028 -0.378 RESID 89 (L): -3.915 0.699 1.540 -0.267 -0.747 0.447 RESID 90 (Y): -2.724 0.443 ----- 0.888 ----- -0.271 RESID 93 (H): ----- ----- 0.804 ----- ----- ----- RESID 94 (V): 5.300 -0.062 -0.339 1.609 0.456 0.047 RESID 95 (A): -3.697 -0.124 -1.828 0.215 0.061 -1.290 RESID 96 (Q): -2.439 0.007 -0.624 0.371 -0.425 -0.614 RESID 97 (L): -1.166 -0.168 -0.732 1.139 -0.818 0.191 RESID 98 (L): -1.391 0.003 -0.653 -0.620 0.689 -1.022 RESID 99 (D): -0.993 -0.234 0.794 0.388 -0.488 0.081 RESID 100 (E): -1.838 0.195 0.789 -0.889 -0.111 0.396 RESID 101 (A): -0.421 -0.091 0.318 0.443 -0.888 0.570 RESID 102 (I): 0.535 -0.148 -0.237 0.038 0.863 -0.178 RESID 103 (Y): 0.798 -0.113 0.508 -0.676 -0.176 -0.043 RESID 104 (H): -0.393 0.203 -1.451 1.062 -0.946 0.017 RESID 105 (S): -0.738 ----- 0.388 0.333 0.239 -0.571 RESID 106 (E): -3.257 -0.139 -0.806 -0.818 -0.294 -0.253 RESID 107 (H): -2.480 0.090 -1.357 -1.801 -1.259 -0.327 RESID 108 (L): 2.050 0.060 1.192 -0.174 -1.067 -0.415 RESID 109 (H): 2.508 -0.119 -1.911 -0.771 -0.427 0.125 RESID 110 (L): -2.271 0.218 0.808 -0.112 -0.139 0.174 RESID 111 (G): 2.451 ----- -0.591 1.188 ----- 0.540 RESID 112 (L): 1.019 0.108 0.001 -0.537 0.224 -0.581 RESID 113 (S): 2.605 0.086 0.868 0.006 -0.821 0.574 RESID 114 (D): -1.964 -0.172 0.968 -0.337 -0.007 -0.236 RESID 115 (R): -1.754 -0.096 -0.399 -0.673 0.138 -0.349 RESID 116 (H): 0.965 ----- ----- -1.904 0.689 -0.573 RESID 117 (P): ----- 0.120 -0.496 -0.884 -0.543 ----- RESID 118 (S): 1.172 -0.101 0.638 -0.312 -0.225 0.539 RESID 119 (A): 1.526 -0.714 0.902 1.166 -1.910 -0.468 DATA CS_STAT_INFO N RMS: 2.848 ppm Count: 107 Average Difference: 0.380 +/- 2.836 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 108 Average Difference: -0.028 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 108 Average Difference: -0.053 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 114 Average Difference: 0.228 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 101 Average Difference: -0.067 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 107 Average Difference: 0.086 +/- 0.445 ppm