For BMRB entry 25509: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.241 123.241 119.473 3.768 RESID 2 (D): C 174.657 174.657 174.666 -0.009 RESID 2 (D): CA 52.100 52.100 54.930 -2.830 RESID 2 (D): H 8.114 8.114 8.517 -0.403 RESID 3 (P): C 178.464 178.464 175.458 3.006 RESID 3 (P): CA 66.499 66.499 63.157 3.342 RESID 4 (D): N 118.258 118.258 122.878 -4.620 RESID 4 (D): HA 4.448 4.448 4.663 -0.215 RESID 4 (D): C 178.808 178.808 177.748 1.060 RESID 4 (D): CA 57.247 57.247 56.014 1.233 RESID 4 (D): H 8.509 8.509 8.718 -0.209 RESID 5 (T): N 119.780 119.780 116.448 3.332 RESID 5 (T): HA 3.859 3.859 4.387 -0.528 RESID 5 (T): C 177.699 177.699 176.428 1.271 RESID 5 (T): CA 66.182 66.182 65.846 0.336 RESID 5 (T): H 8.150 8.150 8.399 -0.249 RESID 6 (F): N 124.329 124.329 122.780 1.549 RESID 6 (F): HA 4.204 4.204 4.756 -0.552 RESID 6 (F): C 176.665 176.665 177.000 -0.335 RESID 6 (F): CA 61.800 61.800 61.160 0.640 RESID 6 (F): H 8.297 8.297 8.274 0.023 RESID 7 (S): N 116.185 116.185 113.111 3.074 RESID 7 (S): C 176.138 176.138 174.999 1.139 RESID 7 (S): CA 61.480 61.480 60.649 0.831 RESID 7 (S): H 8.752 8.752 8.545 0.207 RESID 8 (Y): N 118.689 118.689 118.332 0.357 RESID 8 (Y): HA 4.047 4.047 4.348 -0.301 RESID 8 (Y): C 177.077 177.077 175.719 1.358 RESID 8 (Y): CA 60.282 60.282 60.762 -0.480 RESID 8 (Y): H 7.967 7.967 7.669 0.298 RESID 9 (N): N 113.034 113.034 114.880 -1.846 RESID 9 (N): HA 4.230 4.230 4.795 -0.565 RESID 9 (N): C 175.101 175.101 176.290 -1.189 RESID 9 (N): CA 56.087 56.087 53.011 3.076 RESID 9 (N): H 7.577 7.577 7.698 -0.121 RESID 10 (F): N 117.719 117.719 118.185 -0.466 RESID 10 (F): HA 3.876 3.876 4.395 -0.519 RESID 10 (F): C 171.880 171.880 175.570 -3.690 RESID 10 (F): CA 58.762 58.762 60.007 -1.245 RESID 10 (F): H 8.655 8.655 7.398 1.257 RESID 11 (N): N 114.885 114.885 117.010 -2.125 RESID 11 (N): C 174.730 174.730 174.147 0.583 RESID 11 (N): CA 53.439 53.439 53.721 -0.282 RESID 11 (N): H 6.097 6.097 7.616 -1.519 RESID 12 (N): N 121.039 121.039 117.043 3.996 RESID 12 (N): HA 4.365 4.365 4.694 -0.329 RESID 12 (N): C 174.578 174.578 174.471 0.107 RESID 12 (N): CA 51.417 51.417 53.825 -2.408 RESID 12 (N): H 6.688 6.688 8.798 -2.110 RESID 13 (R): N 119.646 119.646 119.522 0.124 RESID 13 (R): HA 3.588 3.588 4.529 -0.941 RESID 13 (R): C 175.049 175.049 173.597 1.452 RESID 13 (R): CA 54.330 54.330 52.324 2.006 RESID 13 (R): H 7.589 7.589 7.436 0.153 RESID 14 (P): C 176.477 176.477 177.594 -1.117 RESID 14 (P): CA 63.180 63.180 61.955 1.225 RESID 15 (I): N 120.304 120.304 118.541 1.763 RESID 15 (I): HA 4.283 4.283 3.835 0.448 RESID 15 (I): C 175.956 175.956 176.660 -0.704 RESID 15 (I): CA 60.026 60.026 63.316 -3.290 RESID 15 (I): H 7.827 7.827 8.031 -0.204 RESID 16 (L): N 124.585 124.585 118.946 5.639 RESID 16 (L): HA 4.301 4.301 4.469 -0.168 RESID 16 (L): C 177.213 177.213 175.181 2.032 RESID 16 (L): CA 55.089 55.089 54.114 0.975 RESID 16 (L): H 8.283 8.283 7.652 0.631 RESID 17 (S): N 115.176 115.176 114.793 0.383 RESID 17 (S): C 173.733 173.733 174.209 -0.476 RESID 17 (S): CA 57.371 57.371 59.523 -2.151 RESID 17 (S): H 7.782 7.782 8.233 -0.451 RESID 18 (R): N 122.072 122.072 119.867 2.205 RESID 18 (R): HA 4.204 4.204 4.069 0.135 RESID 18 (R): C 176.524 176.524 174.826 1.698 RESID 18 (R): CA 55.944 55.944 57.124 -1.180 RESID 18 (R): H 8.318 8.318 8.633 -0.315 RESID 21 (T): HA 4.574 4.574 4.363 0.211 RESID 22 (V): HA 4.030 4.030 4.167 -0.137 RESID 22 (V): CA 61.772 61.772 59.476 2.296 RESID 24 (L): HA 5.079 5.079 5.164 -0.085 RESID 24 (L): C 174.326 174.326 174.498 -0.172 RESID 24 (L): CA 54.203 54.203 54.400 -0.197 RESID 25 (C): N 126.908 126.908 123.251 3.657 RESID 25 (C): HA 4.699 4.699 5.559 -0.860 RESID 25 (C): C 173.285 173.285 174.113 -0.828 RESID 25 (C): CA 57.086 57.086 56.435 0.651 RESID 25 (C): H 9.325 9.325 8.510 0.815 RESID 26 (Y): N 120.745 120.745 125.171 -4.426 RESID 26 (Y): HA 6.300 6.300 5.946 0.354 RESID 26 (Y): C 173.449 173.449 173.665 -0.216 RESID 26 (Y): CA 54.582 54.582 54.929 -0.347 RESID 26 (Y): H 9.039 9.039 9.134 -0.095 RESID 27 (E): N 118.222 118.222 120.030 -1.808 RESID 27 (E): C 175.348 175.348 176.088 -0.740 RESID 27 (E): CA 54.548 54.548 54.314 0.234 RESID 27 (E): H 9.358 9.358 8.792 0.566 RESID 28 (V): N 124.182 124.182 124.087 0.095 RESID 28 (V): HA 4.914 4.914 4.711 0.203 RESID 28 (V): C 174.085 174.085 175.397 -1.312 RESID 28 (V): CA 61.231 61.231 62.279 -1.048 RESID 28 (V): H 9.479 9.479 9.233 0.246 RESID 29 (K): N 127.566 127.566 126.390 1.176 RESID 29 (K): HA 5.391 5.391 4.962 0.429 RESID 29 (K): C 175.631 175.631 175.249 0.382 RESID 29 (K): CA 54.136 54.136 54.437 -0.301 RESID 29 (K): H 9.151 9.151 8.724 0.427 RESID 30 (T): N 118.721 118.721 112.765 5.956 RESID 30 (T): HA 4.617 4.617 4.174 0.443 RESID 30 (T): C 173.948 173.948 175.471 -1.523 RESID 30 (T): CA 61.228 61.228 60.408 0.820 RESID 30 (T): H 8.615 8.615 8.036 0.579 RESID 31 (K): N 125.634 125.634 123.400 2.234 RESID 31 (K): HA 3.868 3.868 4.004 -0.136 RESID 31 (K): C 176.799 176.799 177.402 -0.603 RESID 31 (K): CA 56.250 56.250 58.974 -2.724 RESID 31 (K): H 8.400 8.400 8.101 0.299 RESID 32 (G): N 111.069 111.069 106.243 4.826 RESID 32 (G): C 171.007 171.007 172.511 -1.504 RESID 32 (G): CA 44.006 44.006 44.155 -0.149 RESID 32 (G): H 8.170 8.170 8.457 -0.287 RESID 33 (P): C 176.964 176.964 176.784 0.180 RESID 33 (P): CA 62.675 62.675 62.008 0.667 RESID 34 (S): N 117.301 117.301 114.832 2.469 RESID 34 (S): HA 4.372 4.372 4.499 -0.127 RESID 34 (S): C 173.728 173.728 174.655 -0.927 RESID 34 (S): CA 57.933 57.933 57.948 -0.015 RESID 34 (S): H 8.383 8.383 8.157 0.226 RESID 35 (R): N 123.829 123.829 121.819 2.010 RESID 35 (R): HA 4.572 4.572 4.443 0.129 RESID 35 (R): C 173.256 173.256 174.527 -1.271 RESID 35 (R): CA 53.217 53.217 55.053 -1.836 RESID 35 (R): H 8.153 8.153 8.472 -0.319 RESID 37 (P): C 176.060 176.060 177.273 -1.213 RESID 37 (P): CA 63.234 63.234 64.029 -0.795 RESID 38 (L): N 126.508 126.508 120.339 6.169 RESID 38 (L): HA 4.139 4.139 4.462 -0.323 RESID 38 (L): C 176.490 176.490 177.709 -1.219 RESID 38 (L): CA 55.202 55.202 55.040 0.162 RESID 38 (L): H 8.347 8.347 7.446 0.901 RESID 39 (D): N 120.060 120.060 118.654 1.406 RESID 39 (D): HA 4.371 4.371 4.542 -0.171 RESID 39 (D): C 175.525 175.525 175.723 -0.198 RESID 39 (D): CA 53.948 53.948 54.538 -0.590 RESID 39 (D): H 8.299 8.299 8.444 -0.145 RESID 40 (A): N 123.020 123.020 121.100 1.920 RESID 40 (A): HA 4.366 4.366 4.031 0.335 RESID 40 (A): C 177.243 177.243 176.963 0.280 RESID 40 (A): CA 51.583 51.583 52.949 -1.366 RESID 40 (A): H 7.972 7.972 7.650 0.322 RESID 41 (K): N 120.582 120.582 121.052 -0.470 RESID 41 (K): HA 4.350 4.350 4.518 -0.168 RESID 41 (K): C 175.874 175.874 174.710 1.164 RESID 41 (K): CA 56.520 56.520 55.277 1.243 RESID 41 (K): H 8.286 8.286 8.338 -0.052 RESID 42 (I): N 119.815 119.815 122.802 -2.987 RESID 42 (I): HA 4.878 4.878 4.405 0.473 RESID 42 (I): C 174.828 174.828 174.913 -0.085 RESID 42 (I): CA 59.878 59.878 60.803 -0.925 RESID 42 (I): H 7.830 7.830 8.069 -0.239 RESID 43 (F): N 126.131 126.131 129.830 -3.699 RESID 43 (F): HA 4.885 4.885 4.714 0.171 RESID 43 (F): C 173.801 173.801 173.819 -0.018 RESID 43 (F): CA 56.273 56.273 56.501 -0.228 RESID 43 (F): H 8.780 8.780 8.696 0.084 RESID 44 (R): N 122.879 122.879 126.728 -3.849 RESID 44 (R): HA 5.506 5.506 5.266 0.240 RESID 44 (R): C 175.196 175.196 175.726 -0.530 RESID 44 (R): CA 54.267 54.267 54.921 -0.654 RESID 44 (R): H 8.368 8.368 8.367 0.001 RESID 45 (G): N 108.917 108.917 111.195 -2.278 RESID 45 (G): C 169.838 169.838 172.127 -2.289 RESID 45 (G): CA 44.841 44.841 45.080 -0.239 RESID 45 (G): H 7.714 7.714 8.550 -0.836 RESID 46 (Q): N 113.774 113.774 116.234 -2.460 RESID 46 (Q): HA 5.607 5.607 5.408 0.199 RESID 46 (Q): C 174.884 174.884 175.478 -0.594 RESID 46 (Q): CA 53.906 53.906 54.962 -1.056 RESID 46 (Q): H 8.411 8.411 8.594 -0.183 RESID 47 (V): N 120.282 120.282 117.866 2.416 RESID 47 (V): HA 4.375 4.375 4.243 0.132 RESID 47 (V): C 172.005 172.005 176.625 -4.620 RESID 47 (V): CA 59.977 59.977 61.559 -1.583 RESID 47 (V): H 9.499 9.499 8.635 0.864 RESID 49 (S): C 173.486 173.486 174.163 -0.677 RESID 49 (S): CA 57.077 57.077 58.789 -1.712 RESID 50 (E): N 123.998 123.998 121.621 2.377 RESID 50 (E): C 175.276 175.276 176.031 -0.755 RESID 50 (E): CA 54.505 54.505 57.498 -2.993 RESID 50 (E): H 8.748 8.748 7.912 0.836 RESID 51 (D): N 123.737 123.737 119.953 3.784 RESID 51 (D): C 176.320 176.320 176.183 0.137 RESID 51 (D): CA 52.910 52.910 53.453 -0.543 RESID 51 (D): H 8.479 8.479 7.910 0.569 RESID 52 (K): N 114.578 114.578 123.737 -9.159 RESID 52 (K): HA 4.132 4.132 4.026 0.106 RESID 52 (K): C 175.538 175.538 177.232 -1.694 RESID 52 (K): CA 57.089 57.089 57.732 -0.643 RESID 52 (K): H 7.677 7.677 8.548 -0.871 RESID 53 (Y): N 124.836 124.836 119.255 5.581 RESID 53 (Y): HA 4.770 4.770 4.381 0.389 RESID 53 (Y): C 175.498 175.498 175.339 0.159 RESID 53 (Y): CA 53.507 53.507 58.811 -5.304 RESID 53 (Y): H 8.490 8.490 7.744 0.746 RESID 54 (H): N 128.974 128.974 122.642 6.332 RESID 54 (H): HA 4.756 4.756 4.395 0.361 RESID 54 (H): C 174.123 174.123 174.921 -0.798 RESID 54 (H): CA 53.734 53.734 54.432 -0.698 RESID 54 (H): H 8.622 8.622 8.087 0.535 RESID 56 (E): C 178.356 178.356 177.703 0.653 RESID 56 (E): CA 60.597 60.597 59.137 1.460 RESID 57 (M): N 113.971 113.971 113.344 0.627 RESID 57 (M): HA 4.433 4.433 4.936 -0.503 RESID 57 (M): C 180.454 180.454 177.860 2.594 RESID 57 (M): CA 55.453 55.453 57.519 -2.066 RESID 57 (M): H 6.807 6.807 8.322 -1.515 RESID 58 (R): N 123.367 123.367 120.347 3.020 RESID 58 (R): HA 3.764 3.764 4.118 -0.354 RESID 58 (R): C 179.588 179.588 178.214 1.374 RESID 58 (R): CA 58.505 58.505 58.437 0.068 RESID 58 (R): H 7.658 7.658 8.558 -0.900 RESID 59 (F): N 121.256 121.256 120.176 1.080 RESID 59 (F): HA 3.558 3.558 4.211 -0.653 RESID 59 (F): C 175.915 175.915 175.760 0.155 RESID 59 (F): CA 61.355 61.355 59.489 1.866 RESID 59 (F): H 8.925 8.925 7.985 0.940 RESID 60 (L): N 118.280 118.280 119.152 -0.872 RESID 60 (L): HA 3.472 3.472 3.817 -0.345 RESID 60 (L): C 179.572 179.572 178.524 1.048 RESID 60 (L): CA 57.365 57.365 58.204 -0.839 RESID 60 (L): H 7.587 7.587 7.889 -0.302 RESID 61 (S): N 115.099 115.099 115.172 -0.073 RESID 61 (S): HA 4.053 4.053 3.985 0.068 RESID 61 (S): C 176.822 176.822 176.326 0.496 RESID 61 (S): CA 60.923 60.923 61.729 -0.806 RESID 61 (S): H 7.479 7.479 7.558 -0.079 RESID 62 (L): N 123.881 123.881 121.172 2.709 RESID 62 (L): HA 3.394 3.394 3.259 0.135 RESID 62 (L): C 177.319 177.319 177.120 0.199 RESID 62 (L): CA 56.877 56.877 56.873 0.004 RESID 62 (L): H 7.302 7.302 7.106 0.196 RESID 63 (V): N 115.745 115.745 118.173 -2.428 RESID 63 (V): HA 2.679 2.679 3.160 -0.481 RESID 63 (V): C 178.913 178.913 178.080 0.833 RESID 63 (V): CA 64.567 64.567 66.782 -2.215 RESID 63 (V): H 7.039 7.039 6.706 0.333 RESID 64 (S): N 114.324 114.324 113.881 0.443 RESID 64 (S): C 176.376 176.376 175.699 0.677 RESID 64 (S): CA 60.925 60.925 60.853 0.072 RESID 64 (S): H 7.205 7.205 8.047 -0.842 RESID 65 (K): N 121.823 121.823 119.992 1.831 RESID 65 (K): HA 4.075 4.075 4.064 0.011 RESID 65 (K): C 178.346 178.346 178.649 -0.303 RESID 65 (K): CA 57.294 57.294 58.154 -0.860 RESID 65 (K): H 7.294 7.294 7.505 -0.211 RESID 66 (W): N 120.291 120.291 120.672 -0.381 RESID 66 (W): HA 4.474 4.474 4.798 -0.324 RESID 66 (W): CA 56.009 56.009 54.963 1.046 RESID 66 (W): H 7.834 7.834 7.670 0.164 RESID 69 (H): C 176.475 176.475 173.827 2.648 RESID 69 (H): CA 56.029 56.029 55.275 0.754 RESID 70 (R): N 121.733 121.733 120.509 1.224 RESID 70 (R): HA 3.497 3.497 4.401 -0.904 RESID 70 (R): C 175.806 175.806 175.627 0.179 RESID 70 (R): CA 57.342 57.342 56.584 0.758 RESID 70 (R): H 8.527 8.527 8.018 0.509 RESID 71 (D): N 116.800 116.800 124.315 -7.515 RESID 71 (D): C 175.213 175.213 176.356 -1.143 RESID 71 (D): CA 53.027 53.027 55.652 -2.625 RESID 71 (D): H 8.599 8.599 8.779 -0.180 RESID 72 (Q): N 119.761 119.761 117.910 1.851 RESID 72 (Q): HA 4.522 4.522 4.418 0.104 RESID 72 (Q): C 172.972 172.972 174.844 -1.872 RESID 72 (Q): CA 53.807 53.807 56.554 -2.747 RESID 72 (Q): H 7.629 7.629 8.488 -0.859 RESID 73 (E): N 117.994 117.994 118.941 -0.947 RESID 73 (E): C 176.011 176.011 175.080 0.931 RESID 73 (E): CA 54.896 54.896 55.879 -0.983 RESID 73 (E): H 7.984 7.984 8.308 -0.324 RESID 74 (Y): N 120.098 120.098 122.167 -2.069 RESID 74 (Y): HA 5.123 5.123 4.904 0.219 RESID 74 (Y): C 174.675 174.675 173.802 0.873 RESID 74 (Y): CA 56.742 56.742 57.263 -0.520 RESID 74 (Y): H 8.860 8.860 8.760 0.100 RESID 75 (E): N 123.539 123.539 124.075 -0.536 RESID 75 (E): HA 4.893 4.893 5.137 -0.244 RESID 75 (E): C 175.614 175.614 174.473 1.141 RESID 75 (E): CA 54.571 54.571 53.858 0.713 RESID 75 (E): H 9.321 9.321 8.523 0.798 RESID 76 (V): N 128.647 128.647 126.702 1.945 RESID 76 (V): HA 5.186 5.186 5.330 -0.144 RESID 76 (V): C 175.004 175.004 175.380 -0.376 RESID 76 (V): CA 60.376 60.376 60.003 0.373 RESID 76 (V): H 9.399 9.399 8.971 0.428 RESID 77 (T): N 126.297 126.297 123.563 2.734 RESID 77 (T): HA 5.223 5.223 4.546 0.677 RESID 77 (T): C 173.353 173.353 173.375 -0.022 RESID 77 (T): CA 61.442 61.442 62.194 -0.752 RESID 77 (T): H 9.597 9.597 8.616 0.981 RESID 78 (W): N 125.914 125.914 127.413 -1.499 RESID 78 (W): HA 5.670 5.670 4.935 0.735 RESID 78 (W): C 174.723 174.723 174.647 0.076 RESID 78 (W): CA 48.205 48.205 54.651 -6.446 RESID 78 (W): H 9.173 9.173 9.287 -0.114 RESID 79 (Y): N 120.962 120.962 124.586 -3.624 RESID 79 (Y): HA 5.317 5.317 4.761 0.556 RESID 79 (Y): CA 56.699 56.699 57.930 -1.231 RESID 79 (Y): H 9.322 9.322 9.315 0.007 RESID 80 (I): N 125.201 125.201 123.344 1.857 RESID 80 (I): HA 5.929 5.929 4.470 1.459 RESID 80 (I): CA 43.836 43.836 60.401 -16.564 RESID 80 (I): H 9.634 9.634 8.165 1.469 RESID 86 (T): HA 3.629 3.629 4.175 -0.546 RESID 86 (T): C 175.273 175.273 176.601 -1.328 RESID 86 (T): CA 60.845 60.845 66.264 -5.419 RESID 87 (K): N 121.904 121.904 122.218 -0.314 RESID 87 (K): HA 3.943 3.943 4.163 -0.220 RESID 87 (K): C 178.969 178.969 178.664 0.305 RESID 87 (K): CA 59.326 59.326 59.712 -0.386 RESID 87 (K): H 7.728 7.728 8.136 -0.408 RESID 88 (C): N 121.877 121.877 118.653 3.224 RESID 88 (C): HA 3.934 3.934 4.577 -0.643 RESID 88 (C): C 178.168 178.168 176.893 1.275 RESID 88 (C): CA 65.201 65.201 61.209 3.992 RESID 88 (C): H 8.717 8.717 7.767 0.950 RESID 89 (A): N 120.872 120.872 122.400 -1.528 RESID 89 (A): HA 3.889 3.889 4.168 -0.279 RESID 89 (A): C 179.782 179.782 179.621 0.161 RESID 89 (A): CA 55.300 55.300 55.222 0.078 RESID 89 (A): H 9.009 9.009 8.186 0.823 RESID 90 (R): N 117.797 117.797 117.561 0.236 RESID 90 (R): HA 3.985 3.985 4.092 -0.107 RESID 90 (R): C 179.333 179.333 178.755 0.578 RESID 90 (R): CA 59.353 59.353 59.269 0.084 RESID 90 (R): H 7.912 7.912 7.683 0.229 RESID 91 (D): N 121.892 121.892 120.084 1.808 RESID 91 (D): HA 4.475 4.475 4.574 -0.099 RESID 91 (D): C 180.593 180.593 178.267 2.326 RESID 91 (D): CA 57.329 57.329 57.072 0.257 RESID 91 (D): H 8.413 8.413 8.042 0.371 RESID 92 (M): N 121.165 121.165 119.836 1.329 RESID 92 (M): HA 4.453 4.453 4.081 0.372 RESID 92 (M): C 177.594 177.594 177.668 -0.074 RESID 92 (M): CA 56.255 56.255 59.869 -3.614 RESID 92 (M): H 8.986 8.986 8.399 0.587 RESID 93 (A): N 124.315 124.315 119.585 4.730 RESID 93 (A): HA 3.818 3.818 4.039 -0.221 RESID 93 (A): C 179.351 179.351 179.495 -0.144 RESID 93 (A): CA 55.459 55.459 54.927 0.532 RESID 93 (A): H 8.090 8.090 7.835 0.255 RESID 94 (T): N 115.375 115.375 116.115 -0.740 RESID 94 (T): HA 3.854 3.854 4.109 -0.255 RESID 94 (T): C 175.971 175.971 176.099 -0.128 RESID 94 (T): CA 66.140 66.140 66.946 -0.806 RESID 94 (T): H 7.908 7.908 7.539 0.369 RESID 95 (F): N 121.559 121.559 123.299 -1.740 RESID 95 (F): HA 4.189 4.189 4.810 -0.621 RESID 95 (F): C 178.456 178.456 176.755 1.701 RESID 95 (F): CA 61.307 61.307 60.094 1.213 RESID 95 (F): H 7.845 7.845 7.943 -0.098 RESID 96 (L): N 120.614 120.614 120.047 0.567 RESID 96 (L): HA 3.751 3.751 3.430 0.321 RESID 96 (L): C 179.846 179.846 178.209 1.637 RESID 96 (L): CA 57.121 57.121 57.446 -0.325 RESID 96 (L): H 8.493 8.493 8.585 -0.092 RESID 97 (Q): N 118.135 118.135 117.926 0.209 RESID 97 (Q): HA 4.072 4.072 4.096 -0.024 RESID 97 (Q): C 177.940 177.940 177.552 0.388 RESID 97 (Q): CA 57.989 57.989 58.136 -0.147 RESID 97 (Q): H 7.971 7.971 8.367 -0.396 RESID 98 (E): N 115.676 115.676 118.580 -2.904 RESID 98 (E): HA 4.222 4.222 4.145 0.077 RESID 98 (E): C 176.364 176.364 177.535 -1.171 RESID 98 (E): CA 56.465 56.465 57.329 -0.864 RESID 98 (E): H 7.473 7.473 7.756 -0.283 RESID 99 (N): N 121.312 121.312 117.583 3.729 RESID 99 (N): HA 4.986 4.986 4.734 0.252 RESID 99 (N): C 174.155 174.155 176.669 -2.514 RESID 99 (N): CA 51.958 51.958 54.714 -2.756 RESID 99 (N): H 7.520 7.520 7.684 -0.164 RESID 100 (T): N 111.032 111.032 113.059 -2.027 RESID 100 (T): HA 4.438 4.438 3.877 0.561 RESID 100 (T): C 174.600 174.600 175.093 -0.493 RESID 100 (T): CA 63.613 63.613 65.742 -2.129 RESID 100 (T): H 7.985 7.985 8.434 -0.449 RESID 101 (H): C 173.419 173.419 174.486 -1.067 RESID 101 (H): CA 56.546 56.546 56.882 -0.336 RESID 102 (V): N 123.373 123.373 118.497 4.876 RESID 102 (V): HA 4.643 4.643 5.174 -0.531 RESID 102 (V): C 174.248 174.248 175.218 -0.970 RESID 102 (V): CA 61.015 61.015 59.874 1.141 RESID 102 (V): H 7.561 7.561 7.543 0.018 RESID 103 (T): N 119.261 119.261 120.089 -0.828 RESID 103 (T): HA 4.702 4.702 4.848 -0.146 RESID 103 (T): C 173.198 173.198 173.648 -0.450 RESID 103 (T): CA 59.956 59.956 60.208 -0.252 RESID 103 (T): H 8.370 8.370 8.870 -0.500 RESID 104 (L): N 128.085 128.085 124.861 3.224 RESID 104 (L): HA 5.123 5.123 4.860 0.263 RESID 104 (L): C 175.009 175.009 175.415 -0.406 RESID 104 (L): CA 53.231 53.231 53.401 -0.171 RESID 104 (L): H 9.373 9.373 8.173 1.200 RESID 105 (T): N 126.064 126.064 120.334 5.730 RESID 105 (T): HA 4.560 4.560 4.858 -0.298 RESID 105 (T): C 171.873 171.873 174.238 -2.365 RESID 105 (T): CA 61.546 61.546 61.153 0.393 RESID 105 (T): H 8.561 8.561 8.957 -0.396 RESID 106 (I): N 125.679 125.679 125.504 0.175 RESID 106 (I): HA 4.207 4.207 4.491 -0.284 RESID 106 (I): C 172.536 172.536 174.548 -2.012 RESID 106 (I): CA 59.887 59.887 62.326 -2.439 RESID 106 (I): H 9.190 9.190 8.633 0.557 RESID 107 (F): N 126.337 126.337 126.149 0.188 RESID 107 (F): HA 5.256 5.256 5.800 -0.544 RESID 107 (F): C 175.694 175.694 175.614 0.080 RESID 107 (F): CA 56.342 56.342 55.580 0.762 RESID 107 (F): H 9.135 9.135 9.188 -0.053 RESID 108 (V): N 118.789 118.789 121.280 -2.491 RESID 108 (V): HA 5.020 5.020 4.644 0.376 RESID 108 (V): C 176.539 176.539 174.626 1.913 RESID 108 (V): CA 58.498 58.498 60.835 -2.337 RESID 108 (V): H 8.936 8.936 8.201 0.735 RESID 109 (A): N 129.108 129.108 128.210 0.898 RESID 109 (A): HA 4.524 4.524 4.961 -0.437 RESID 109 (A): C 175.933 175.933 178.376 -2.443 RESID 109 (A): CA 55.038 55.038 52.530 2.508 RESID 109 (A): H 8.509 8.509 8.963 -0.454 RESID 110 (R): N 110.165 110.165 118.146 -7.981 RESID 110 (R): HA 4.505 4.505 4.539 -0.034 RESID 110 (R): C 175.120 175.120 176.826 -1.706 RESID 110 (R): CA 54.555 54.555 58.816 -4.261 RESID 110 (R): H 6.677 6.677 8.076 -1.399 RESID 111 (L): N 119.767 119.767 117.455 2.312 RESID 111 (L): HA 4.515 4.515 3.897 0.618 RESID 111 (L): CA 53.198 53.198 56.302 -3.104 RESID 111 (L): H 7.031 7.031 8.340 -1.309 RESID 117 (P): C 178.666 178.666 178.095 0.571 RESID 117 (P): CA 64.996 64.996 64.897 0.099 RESID 118 (D): N 118.659 118.659 117.061 1.598 RESID 118 (D): HA 4.434 4.434 4.649 -0.215 RESID 118 (D): C 178.263 178.263 178.011 0.252 RESID 118 (D): CA 56.740 56.740 56.579 0.161 RESID 118 (D): H 8.215 8.215 8.433 -0.218 RESID 119 (Y): N 122.818 122.818 120.611 2.207 RESID 119 (Y): HA 4.204 4.204 4.139 0.065 RESID 119 (Y): C 177.538 177.538 177.472 0.066 RESID 119 (Y): CA 60.942 60.942 60.822 0.120 RESID 119 (Y): H 7.994 7.994 8.018 -0.024 RESID 120 (Q): N 117.143 117.143 117.060 0.083 RESID 120 (Q): HA 3.508 3.508 3.663 -0.155 RESID 120 (Q): C 177.702 177.702 178.649 -0.947 RESID 120 (Q): CA 58.986 58.986 59.082 -0.096 RESID 120 (Q): H 7.898 7.898 7.739 0.159 RESID 121 (E): N 117.707 117.707 119.385 -1.678 RESID 121 (E): HA 3.891 3.891 4.017 -0.126 RESID 121 (E): C 178.815 178.815 178.793 0.022 RESID 121 (E): CA 58.603 58.603 58.930 -0.327 RESID 121 (E): H 7.829 7.829 7.574 0.255 RESID 122 (A): N 123.710 123.710 122.370 1.340 RESID 122 (A): HA 3.900 3.900 4.116 -0.216 RESID 122 (A): C 180.296 180.296 179.530 0.766 RESID 122 (A): CA 54.949 54.949 54.960 -0.011 RESID 122 (A): H 7.881 7.881 8.258 -0.377 RESID 123 (L): N 119.307 119.307 117.725 1.582 RESID 123 (L): HA 3.791 3.791 3.924 -0.133 RESID 123 (L): C 179.075 179.075 178.597 0.478 RESID 123 (L): CA 57.537 57.537 57.674 -0.137 RESID 123 (L): H 8.073 8.073 7.902 0.171 RESID 124 (R): N 118.146 118.146 118.425 -0.279 RESID 124 (R): HA 3.832 3.832 3.951 -0.119 RESID 124 (R): C 179.745 179.745 178.847 0.898 RESID 124 (R): CA 60.155 60.155 58.909 1.246 RESID 124 (R): H 8.074 8.074 7.447 0.627 RESID 125 (S): N 117.399 117.399 115.924 1.475 RESID 125 (S): HA 4.151 4.151 4.244 -0.093 RESID 125 (S): C 176.389 176.389 176.646 -0.257 RESID 125 (S): CA 54.752 54.752 62.250 -7.498 RESID 125 (S): H 8.471 8.471 7.786 0.685 RESID 126 (L): N 125.924 125.924 122.256 3.668 RESID 126 (L): HA 3.970 3.970 4.111 -0.141 RESID 126 (L): C 177.721 177.721 177.794 -0.073 RESID 126 (L): CA 57.423 57.423 57.059 0.364 RESID 126 (L): H 7.621 7.621 7.904 -0.283 RESID 127 (A): N 122.932 122.932 120.545 2.387 RESID 127 (A): HA 4.676 4.676 4.165 0.511 RESID 127 (A): C 182.614 182.614 180.275 2.339 RESID 127 (A): CA 53.974 53.974 54.294 -0.320 RESID 127 (A): H 7.973 7.973 8.096 -0.123 RESID 128 (Q): N 120.408 120.408 118.520 1.888 RESID 128 (Q): HA 4.029 4.029 4.039 -0.010 RESID 128 (Q): C 177.613 177.613 177.490 0.123 RESID 128 (Q): CA 58.051 58.051 58.227 -0.176 RESID 128 (Q): H 8.690 8.690 7.976 0.714 RESID 129 (A): N 120.391 120.391 119.007 1.384 RESID 129 (A): HA 4.283 4.283 4.176 0.107 RESID 129 (A): C 177.019 177.019 177.195 -0.176 RESID 129 (A): CA 52.171 52.171 52.953 -0.782 RESID 129 (A): H 7.542 7.542 7.411 0.131 RESID 130 (G): N 104.533 104.533 102.627 1.906 RESID 130 (G): C 175.291 175.291 172.506 2.785 RESID 130 (G): CA 44.275 44.275 44.467 -0.192 RESID 130 (G): H 7.760 7.760 7.574 0.186 RESID 131 (A): N 124.759 124.759 122.377 2.382 RESID 131 (A): HA 4.587 4.587 5.462 -0.875 RESID 131 (A): C 177.045 177.045 175.851 1.194 RESID 131 (A): CA 51.614 51.614 50.292 1.321 RESID 131 (A): H 7.543 7.543 7.497 0.046 RESID 132 (T): N 120.565 120.565 116.622 3.943 RESID 132 (T): HA 4.293 4.293 4.571 -0.278 RESID 132 (T): C 172.940 172.940 173.021 -0.081 RESID 132 (T): CA 62.285 62.285 61.776 0.509 RESID 132 (T): H 7.983 7.983 8.820 -0.837 RESID 133 (I): N 128.874 128.874 126.926 1.948 RESID 133 (I): HA 4.705 4.705 4.878 -0.173 RESID 133 (I): C 173.707 173.707 174.857 -1.150 RESID 133 (I): CA 59.898 59.898 60.002 -0.104 RESID 133 (I): H 8.641 8.641 8.592 0.049 RESID 134 (K): N 125.904 125.904 126.712 -0.808 RESID 134 (K): HA 4.490 4.490 4.627 -0.137 RESID 134 (K): C 174.736 174.736 174.335 0.401 RESID 134 (K): CA 53.906 53.906 53.694 0.212 RESID 134 (K): H 8.878 8.878 8.397 0.481 RESID 135 (I): N 121.444 121.444 122.772 -1.328 RESID 135 (I): HA 4.644 4.644 4.346 0.298 RESID 135 (I): C 177.563 177.563 177.381 0.182 RESID 135 (I): CA 56.834 56.834 60.843 -4.009 RESID 135 (I): H 8.601 8.601 8.751 -0.150 RESID 136 (M): N 124.557 124.557 122.000 2.557 RESID 136 (M): HA 3.741 3.741 4.656 -0.915 RESID 136 (M): C 174.070 174.070 174.537 -0.467 RESID 136 (M): CA 58.298 58.298 56.735 1.563 RESID 136 (M): H 8.550 8.550 8.229 0.321 RESID 137 (N): N 126.678 126.678 122.207 4.471 RESID 137 (N): HA 5.008 5.008 5.097 -0.089 RESID 137 (N): C 174.733 174.733 176.174 -1.441 RESID 137 (N): CA 50.894 50.894 51.804 -0.910 RESID 137 (N): H 9.480 9.480 8.327 1.153 RESID 138 (Y): N 123.587 123.587 122.928 0.659 RESID 138 (Y): HA 3.841 3.841 4.516 -0.675 RESID 138 (Y): C 176.154 176.154 176.852 -0.698 RESID 138 (Y): CA 63.811 63.811 62.319 1.492 RESID 138 (Y): H 9.914 9.914 9.191 0.723 RESID 139 (D): N 116.024 116.024 117.556 -1.532 RESID 139 (D): HA 4.116 4.116 3.979 0.137 RESID 139 (D): C 179.067 179.067 177.826 1.241 RESID 139 (D): CA 57.491 57.491 57.806 -0.315 RESID 139 (D): H 8.976 8.976 8.860 0.116 RESID 140 (E): N 118.087 118.087 120.176 -2.089 RESID 140 (E): HA 3.826 3.826 4.070 -0.244 RESID 140 (E): C 178.692 178.692 178.073 0.619 RESID 140 (E): CA 60.600 60.600 58.547 2.053 RESID 140 (E): H 7.540 7.540 8.152 -0.612 RESID 141 (F): N 119.608 119.608 120.320 -0.712 RESID 141 (F): HA 3.788 3.788 4.509 -0.721 RESID 141 (F): C 176.881 176.881 178.217 -1.336 RESID 141 (F): CA 62.703 62.703 61.893 0.810 RESID 141 (F): H 8.032 8.032 7.622 0.410 RESID 142 (Q): N 118.759 118.759 119.843 -1.084 RESID 142 (Q): HA 4.021 4.021 4.046 -0.025 RESID 142 (Q): C 177.945 177.945 178.107 -0.162 RESID 142 (Q): CA 58.779 58.779 59.141 -0.362 RESID 142 (Q): H 8.223 8.223 8.629 -0.406 RESID 143 (H): N 120.774 120.774 120.072 0.702 RESID 143 (H): HA 3.978 3.978 4.433 -0.455 RESID 143 (H): C 177.147 177.147 177.341 -0.194 RESID 143 (H): CA 59.367 59.367 59.605 -0.238 RESID 143 (H): H 7.924 7.924 7.780 0.144 RESID 144 (C): N 117.600 117.600 119.662 -2.062 RESID 144 (C): HA 3.838 3.838 4.134 -0.296 RESID 144 (C): C 176.233 176.233 176.621 -0.388 RESID 144 (C): CA 62.852 62.852 63.809 -0.957 RESID 144 (C): H 7.892 7.892 8.686 -0.794 RESID 145 (W): N 120.806 120.806 121.207 -0.401 RESID 145 (W): HA 3.269 3.269 3.849 -0.580 RESID 145 (W): C 177.085 177.085 177.566 -0.481 RESID 145 (W): CA 59.453 59.453 60.520 -1.067 RESID 145 (W): H 8.201 8.201 9.048 -0.847 RESID 146 (S): N 111.555 111.555 113.288 -1.733 RESID 146 (S): C 176.199 176.199 175.483 0.716 RESID 146 (S): CA 60.827 60.827 61.078 -0.251 RESID 146 (S): H 8.032 8.032 7.708 0.324 RESID 147 (K): N 115.563 115.563 119.147 -3.584 RESID 147 (K): HA 3.974 3.974 4.046 -0.072 RESID 147 (K): C 177.448 177.448 178.708 -1.260 RESID 147 (K): CA 55.464 55.464 57.694 -2.230 RESID 147 (K): H 7.684 7.684 7.635 0.049 RESID 148 (F): N 113.648 113.648 116.509 -2.861 RESID 148 (F): HA 4.477 4.477 4.367 0.110 RESID 148 (F): C 174.293 174.293 174.753 -0.460 RESID 148 (F): CA 58.180 58.180 59.018 -0.838 RESID 148 (F): H 8.134 8.134 8.267 -0.133 RESID 149 (V): N 119.139 119.139 116.308 2.831 RESID 149 (V): HA 4.109 4.109 3.537 0.572 RESID 149 (V): C 175.690 175.690 174.356 1.334 RESID 149 (V): CA 60.309 60.309 61.638 -1.329 RESID 149 (V): H 6.787 6.787 7.144 -0.357 RESID 150 (Y): N 129.042 129.042 121.776 7.266 RESID 150 (Y): HA 4.564 4.564 4.403 0.161 RESID 150 (Y): C 173.826 173.826 177.029 -3.203 RESID 150 (Y): CA 55.580 55.580 59.721 -4.141 RESID 150 (Y): H 8.552 8.552 7.589 0.963 RESID 151 (S): N 119.931 119.931 114.607 5.324 RESID 151 (S): HA 4.585 4.585 4.105 0.480 RESID 151 (S): C 176.209 176.209 174.681 1.528 RESID 151 (S): CA 57.497 57.497 58.808 -1.311 RESID 151 (S): H 7.787 7.787 8.490 -0.703 RESID 152 (Q): N 120.381 120.381 115.611 4.770 RESID 152 (Q): HA 3.715 3.715 3.984 -0.269 RESID 152 (Q): C 175.787 175.787 175.699 0.088 RESID 152 (Q): CA 56.476 56.476 56.924 -0.448 RESID 152 (Q): H 8.386 8.386 8.684 -0.298 RESID 153 (G): N 106.086 106.086 104.835 1.251 RESID 153 (G): C 174.309 174.309 173.973 0.336 RESID 153 (G): CA 44.902 44.902 45.334 -0.432 RESID 153 (G): H 8.047 8.047 8.239 -0.192 RESID 154 (A): N 125.790 125.790 123.054 2.736 RESID 154 (A): HA 4.582 4.582 4.621 -0.039 RESID 154 (A): C 176.022 176.022 175.489 0.533 RESID 154 (A): CA 49.894 49.894 49.614 0.280 RESID 154 (A): H 7.562 7.562 7.764 -0.202 RESID 155 (P): C 175.578 175.578 175.347 0.231 RESID 155 (P): CA 61.661 61.661 62.503 -0.842 RESID 156 (F): N 121.116 121.116 126.829 -5.713 RESID 156 (F): HA 2.346 2.346 4.070 -1.724 RESID 156 (F): C 174.254 174.254 174.101 0.153 RESID 156 (F): CA 56.414 56.414 57.415 -1.001 RESID 156 (F): H 8.288 8.288 7.881 0.407 RESID 157 (Q): N 129.600 129.600 126.509 3.091 RESID 157 (Q): HA 4.306 4.306 4.623 -0.317 RESID 157 (Q): C 171.628 171.628 173.981 -2.353 RESID 157 (Q): CA 50.515 50.515 52.057 -1.542 RESID 157 (Q): H 7.205 7.205 8.049 -0.844 RESID 158 (P): C 175.224 175.224 175.159 0.065 RESID 158 (P): CA 61.723 61.723 62.708 -0.985 RESID 159 (W): N 117.795 117.795 123.907 -6.112 RESID 159 (W): HA 4.698 4.698 4.805 -0.107 RESID 159 (W): C 175.906 175.906 176.869 -0.963 RESID 159 (W): CA 54.528 54.528 56.988 -2.460 RESID 159 (W): H 5.628 5.628 7.576 -1.948 RESID 160 (D): N 122.363 122.363 122.978 -0.615 RESID 160 (D): HA 4.323 4.323 4.613 -0.290 RESID 160 (D): C 177.598 177.598 176.131 1.467 RESID 160 (D): CA 55.395 55.395 53.599 1.796 RESID 160 (D): H 8.766 8.766 8.558 0.208 RESID 161 (G): N 111.982 111.982 107.396 4.586 RESID 161 (G): C 173.833 173.833 174.909 -1.076 RESID 161 (G): CA 45.382 45.382 44.990 0.392 RESID 161 (G): H 8.887 8.887 7.916 0.971 RESID 162 (L): N 121.971 121.971 121.389 0.582 RESID 162 (L): HA 4.272 4.272 4.188 0.084 RESID 162 (L): C 179.345 179.345 177.419 1.926 RESID 162 (L): CA 60.554 60.554 57.782 2.772 RESID 162 (L): H 7.078 7.078 8.198 -1.120 RESID 163 (D): N 118.366 118.366 118.806 -0.440 RESID 163 (D): HA 4.459 4.459 4.513 -0.054 RESID 163 (D): C 178.182 178.182 178.607 -0.425 RESID 163 (D): CA 57.108 57.108 57.322 -0.213 RESID 163 (D): H 8.679 8.679 8.456 0.223 RESID 164 (E): N 121.998 121.998 118.866 3.132 RESID 164 (E): HA 3.935 3.935 4.327 -0.392 RESID 164 (E): C 180.355 180.355 179.216 1.139 RESID 164 (E): CA 59.614 59.614 59.070 0.544 RESID 164 (E): H 8.374 8.374 8.614 -0.240 RESID 165 (H): N 120.268 120.268 119.177 1.091 RESID 165 (H): HA 4.602 4.602 4.546 0.056 RESID 165 (H): C 178.924 178.924 177.891 1.033 RESID 165 (H): CA 59.393 59.393 59.226 0.167 RESID 165 (H): H 8.707 8.707 8.470 0.237 RESID 166 (S): N 118.252 118.252 116.606 1.646 RESID 166 (S): HA 4.400 4.400 4.440 -0.040 RESID 166 (S): C 177.421 177.421 176.321 1.100 RESID 166 (S): CA 63.202 63.202 62.588 0.614 RESID 166 (S): H 8.649 8.649 8.653 -0.004 RESID 167 (Q): N 121.647 121.647 119.741 1.906 RESID 167 (Q): HA 4.176 4.176 4.218 -0.042 RESID 167 (Q): C 179.643 179.643 177.935 1.708 RESID 167 (Q): CA 58.782 58.782 58.349 0.433 RESID 167 (Q): H 8.645 8.645 8.137 0.508 RESID 168 (A): N 124.242 124.242 123.192 1.050 RESID 168 (A): HA 4.249 4.249 4.057 0.192 RESID 168 (A): C 181.949 181.949 179.488 2.461 RESID 168 (A): CA 54.880 54.880 54.748 0.132 RESID 168 (A): H 8.092 8.092 7.635 0.457 RESID 169 (L): N 120.509 120.509 118.169 2.340 RESID 169 (L): HA 4.087 4.087 3.977 0.110 RESID 169 (L): C 179.159 179.159 178.894 0.265 RESID 169 (L): CA 57.603 57.603 57.163 0.440 RESID 169 (L): H 8.526 8.526 8.198 0.328 RESID 170 (S): N 117.410 117.410 115.128 2.282 RESID 170 (S): HA 4.128 4.128 4.167 -0.039 RESID 170 (S): C 178.370 178.370 177.022 1.348 RESID 170 (S): CA 62.240 62.240 62.328 -0.088 RESID 170 (S): H 8.853 8.853 8.066 0.787 RESID 171 (G): N 111.058 111.058 108.400 2.658 RESID 171 (G): C 176.376 176.376 175.991 0.385 RESID 171 (G): CA 46.673 46.673 46.789 -0.116 RESID 171 (G): H 8.175 8.175 7.995 0.180 RESID 172 (R): N 123.131 123.131 120.946 2.185 RESID 172 (R): HA 4.191 4.191 4.088 0.103 RESID 172 (R): C 178.807 178.807 178.556 0.251 RESID 172 (R): CA 58.189 58.189 56.980 1.209 RESID 172 (R): H 7.578 7.578 7.480 0.098 RESID 173 (L): N 120.594 120.594 120.664 -0.070 RESID 173 (L): HA 3.992 3.992 4.273 -0.281 RESID 173 (L): C 178.396 178.396 178.355 0.041 RESID 173 (L): CA 57.461 57.461 58.282 -0.821 RESID 173 (L): H 8.813 8.813 7.813 1.000 RESID 174 (G): N 105.456 105.456 106.278 -0.822 RESID 174 (G): C 176.170 176.170 176.031 0.139 RESID 174 (G): CA 46.641 46.641 46.712 -0.071 RESID 174 (G): H 8.221 8.221 7.839 0.382 RESID 175 (E): N 120.171 120.171 121.548 -1.377 RESID 175 (E): HA 4.080 4.080 4.248 -0.168 RESID 175 (E): C 179.100 179.100 179.098 0.002 RESID 175 (E): CA 58.450 58.450 58.041 0.409 RESID 175 (E): H 7.478 7.478 7.650 -0.172 RESID 176 (I): N 119.642 119.642 119.996 -0.354 RESID 176 (I): HA 3.680 3.680 3.991 -0.311 RESID 176 (I): C 177.560 177.560 178.195 -0.635 RESID 176 (I): CA 64.476 64.476 65.642 -1.166 RESID 176 (I): H 7.755 7.755 7.632 0.123 RESID 177 (L): N 116.019 116.019 116.241 -0.222 RESID 177 (L): HA 4.091 4.091 4.265 -0.174 RESID 177 (L): C 177.520 177.520 177.321 0.199 RESID 177 (L): CA 55.252 55.252 56.520 -1.268 RESID 177 (L): H 8.067 8.067 7.540 0.527 RESID 178 (R): N 118.755 118.755 117.219 1.536 RESID 178 (R): HA 4.139 4.139 4.249 -0.110 RESID 178 (R): C 175.953 175.953 176.834 -0.881 RESID 178 (R): CA 56.683 56.683 57.424 -0.741 RESID 178 (R): H 7.566 7.566 7.670 -0.104 RESID 179 (H): N 120.648 120.648 119.119 1.529 RESID 179 (H): HA 4.612 4.612 4.599 0.013 RESID 179 (H): C 174.365 174.365 173.989 0.376 RESID 179 (H): CA 55.781 55.781 55.863 -0.082 RESID 179 (H): H 8.140 8.140 8.031 0.109 N HA C CA CB H RESID 3 (P): ----- ----- 3.006 3.342 ----- ----- RESID 4 (D): -4.620 -0.215 1.060 1.233 ----- -0.209 RESID 5 (T): 3.332 -0.528 1.271 0.336 ----- -0.249 RESID 6 (F): 1.549 -0.552 -0.335 0.640 ----- 0.023 RESID 7 (S): 3.074 ----- 1.139 0.831 ----- 0.207 RESID 8 (Y): 0.357 -0.301 1.358 -0.480 ----- 0.298 RESID 9 (N): -1.846 -0.565 -1.189 3.076 ----- -0.121 RESID 10 (F): -0.466 -0.519 -3.690 -1.245 ----- 1.257 RESID 11 (N): -2.125 ----- 0.583 -0.282 ----- -1.519 RESID 12 (N): 3.996 -0.329 0.107 -2.408 ----- -2.110 RESID 13 (R): 0.124 -0.941 1.452 2.006 ----- 0.153 RESID 14 (P): ----- ----- -1.117 1.225 ----- ----- RESID 15 (I): 1.763 0.448 -0.704 -3.290 ----- -0.204 RESID 16 (L): 5.639 -0.168 2.032 0.975 ----- 0.631 RESID 17 (S): 0.383 ----- -0.476 -2.151 ----- -0.451 RESID 18 (R): 2.205 0.135 1.698 -1.180 ----- -0.315 RESID 21 (T): ----- 0.211 ----- ----- ----- ----- RESID 22 (V): ----- -0.137 ----- 2.296 ----- ----- RESID 24 (L): ----- -0.085 -0.172 -0.197 ----- ----- RESID 25 (C): 3.657 -0.860 -0.828 0.651 ----- 0.815 RESID 26 (Y): -4.426 0.354 -0.216 -0.347 ----- -0.095 RESID 27 (E): -1.808 ----- -0.740 0.234 ----- 0.566 RESID 28 (V): 0.095 0.203 -1.312 -1.048 ----- 0.246 RESID 29 (K): 1.176 0.429 0.382 -0.301 ----- 0.427 RESID 30 (T): 5.956 0.443 -1.523 0.820 ----- 0.579 RESID 31 (K): 2.234 -0.136 -0.603 -2.724 ----- 0.299 RESID 32 (G): 4.826 ----- -1.504 -0.149 ----- -0.287 RESID 33 (P): ----- ----- 0.180 0.667 ----- ----- RESID 34 (S): 2.469 -0.127 -0.927 -0.015 ----- 0.226 RESID 35 (R): 2.010 0.129 -1.271 -1.836 ----- -0.319 RESID 37 (P): ----- ----- -1.213 -0.795 ----- ----- RESID 38 (L): 6.169 -0.323 -1.219 0.162 ----- 0.901 RESID 39 (D): 1.406 -0.171 -0.198 -0.590 ----- -0.145 RESID 40 (A): 1.920 0.335 0.280 -1.366 ----- 0.322 RESID 41 (K): -0.470 -0.168 1.164 1.243 ----- -0.052 RESID 42 (I): -2.987 0.473 -0.085 -0.925 ----- -0.239 RESID 43 (F): -3.699 0.171 -0.018 -0.228 ----- 0.084 RESID 44 (R): -3.849 0.240 -0.530 -0.654 ----- 0.001 RESID 45 (G): -2.278 ----- -2.289 -0.239 ----- -0.836 RESID 46 (Q): -2.460 0.199 -0.594 -1.056 ----- -0.183 RESID 47 (V): 2.416 0.132 -4.620 -1.583 ----- 0.864 RESID 49 (S): ----- ----- -0.677 -1.712 ----- ----- RESID 50 (E): 2.377 ----- -0.755 -2.993 ----- 0.836 RESID 51 (D): 3.784 ----- 0.137 -0.543 ----- 0.569 RESID 52 (K): -9.159 0.106 -1.694 -0.643 ----- -0.871 RESID 53 (Y): 5.581 0.389 0.159 -5.304 ----- 0.746 RESID 54 (H): 6.332 0.361 -0.798 -0.698 ----- 0.535 RESID 56 (E): ----- ----- 0.653 1.460 ----- ----- RESID 57 (M): 0.627 -0.503 2.594 -2.066 ----- -1.515 RESID 58 (R): 3.020 -0.354 1.374 0.068 ----- -0.900 RESID 59 (F): 1.080 -0.653 0.155 1.866 ----- 0.940 RESID 60 (L): -0.872 -0.345 1.048 -0.839 ----- -0.302 RESID 61 (S): -0.073 0.068 0.496 -0.806 ----- -0.079 RESID 62 (L): 2.709 0.135 0.199 0.004 ----- 0.196 RESID 63 (V): -2.428 -0.481 0.833 -2.215 ----- 0.333 RESID 64 (S): 0.443 ----- 0.677 0.072 ----- -0.842 RESID 65 (K): 1.831 0.011 -0.303 -0.860 ----- -0.211 RESID 66 (W): -0.381 -0.324 ----- 1.046 ----- 0.164 RESID 69 (H): ----- ----- 2.648 0.754 ----- ----- RESID 70 (R): 1.224 -0.904 0.179 0.758 ----- 0.509 RESID 71 (D): -7.515 ----- -1.143 -2.625 ----- -0.180 RESID 72 (Q): 1.851 0.104 -1.872 -2.747 ----- -0.859 RESID 73 (E): -0.947 ----- 0.931 -0.983 ----- -0.324 RESID 74 (Y): -2.069 0.219 0.873 -0.520 ----- 0.100 RESID 75 (E): -0.536 -0.244 1.141 0.713 ----- 0.798 RESID 76 (V): 1.945 -0.144 -0.376 0.373 ----- 0.428 RESID 77 (T): 2.734 0.677 -0.022 -0.752 ----- 0.981 RESID 78 (W): -1.499 0.735 0.076 -6.446 ----- -0.114 RESID 79 (Y): -3.624 0.556 ----- -1.231 ----- 0.007 RESID 80 (I): 1.857 1.459 ----- -16.564 ----- 1.469 RESID 86 (T): ----- -0.546 -1.328 -5.419 ----- ----- RESID 87 (K): -0.314 -0.220 0.305 -0.386 ----- -0.408 RESID 88 (C): 3.224 -0.643 1.275 3.992 ----- 0.950 RESID 89 (A): -1.528 -0.279 0.161 0.078 ----- 0.823 RESID 90 (R): 0.236 -0.107 0.578 0.084 ----- 0.229 RESID 91 (D): 1.808 -0.099 2.326 0.257 ----- 0.371 RESID 92 (M): 1.329 0.372 -0.074 -3.614 ----- 0.587 RESID 93 (A): 4.730 -0.221 -0.144 0.532 ----- 0.255 RESID 94 (T): -0.740 -0.255 -0.128 -0.806 ----- 0.369 RESID 95 (F): -1.740 -0.621 1.701 1.213 ----- -0.098 RESID 96 (L): 0.567 0.321 1.637 -0.325 ----- -0.092 RESID 97 (Q): 0.209 -0.024 0.388 -0.147 ----- -0.396 RESID 98 (E): -2.904 0.077 -1.171 -0.864 ----- -0.283 RESID 99 (N): 3.729 0.252 -2.514 -2.756 ----- -0.164 RESID 100 (T): -2.027 0.561 -0.493 -2.129 ----- -0.449 RESID 101 (H): ----- ----- -1.067 -0.336 ----- ----- RESID 102 (V): 4.876 -0.531 -0.970 1.141 ----- 0.018 RESID 103 (T): -0.828 -0.146 -0.450 -0.252 ----- -0.500 RESID 104 (L): 3.224 0.263 -0.406 -0.171 ----- 1.200 RESID 105 (T): 5.730 -0.298 -2.365 0.393 ----- -0.396 RESID 106 (I): 0.175 -0.284 -2.012 -2.439 ----- 0.557 RESID 107 (F): 0.188 -0.544 0.080 0.762 ----- -0.053 RESID 108 (V): -2.491 0.376 1.913 -2.337 ----- 0.735 RESID 109 (A): 0.898 -0.437 -2.443 2.508 ----- -0.454 RESID 110 (R): -7.981 -0.034 -1.706 -4.261 ----- -1.399 RESID 111 (L): 2.312 0.618 ----- -3.104 ----- -1.309 RESID 117 (P): ----- ----- 0.571 0.099 ----- ----- RESID 118 (D): 1.598 -0.215 0.252 0.161 ----- -0.218 RESID 119 (Y): 2.207 0.065 0.066 0.120 ----- -0.024 RESID 120 (Q): 0.083 -0.155 -0.947 -0.096 ----- 0.159 RESID 121 (E): -1.678 -0.126 0.022 -0.327 ----- 0.255 RESID 122 (A): 1.340 -0.216 0.766 -0.011 ----- -0.377 RESID 123 (L): 1.582 -0.133 0.478 -0.137 ----- 0.171 RESID 124 (R): -0.279 -0.119 0.898 1.246 ----- 0.627 RESID 125 (S): 1.475 -0.093 -0.257 -7.498 ----- 0.685 RESID 126 (L): 3.668 -0.141 -0.073 0.364 ----- -0.283 RESID 127 (A): 2.387 0.511 2.339 -0.320 ----- -0.123 RESID 128 (Q): 1.888 -0.010 0.123 -0.176 ----- 0.714 RESID 129 (A): 1.384 0.107 -0.176 -0.782 ----- 0.131 RESID 130 (G): 1.906 ----- 2.785 -0.192 ----- 0.186 RESID 131 (A): 2.382 -0.875 1.194 1.321 ----- 0.046 RESID 132 (T): 3.943 -0.278 -0.081 0.509 ----- -0.837 RESID 133 (I): 1.948 -0.173 -1.150 -0.104 ----- 0.049 RESID 134 (K): -0.808 -0.137 0.401 0.212 ----- 0.481 RESID 135 (I): -1.328 0.298 0.182 -4.009 ----- -0.150 RESID 136 (M): 2.557 -0.915 -0.467 1.563 ----- 0.321 RESID 137 (N): 4.471 -0.089 -1.441 -0.910 ----- 1.153 RESID 138 (Y): 0.659 -0.675 -0.698 1.492 ----- 0.723 RESID 139 (D): -1.532 0.137 1.241 -0.315 ----- 0.116 RESID 140 (E): -2.089 -0.244 0.619 2.053 ----- -0.612 RESID 141 (F): -0.712 -0.721 -1.336 0.810 ----- 0.410 RESID 142 (Q): -1.084 -0.025 -0.162 -0.362 ----- -0.406 RESID 143 (H): 0.702 -0.455 -0.194 -0.238 ----- 0.144 RESID 144 (C): -2.062 -0.296 -0.388 -0.957 ----- -0.794 RESID 145 (W): -0.401 -0.580 -0.481 -1.067 ----- -0.847 RESID 146 (S): -1.733 ----- 0.716 -0.251 ----- 0.324 RESID 147 (K): -3.584 -0.072 -1.260 -2.230 ----- 0.049 RESID 148 (F): -2.861 0.110 -0.460 -0.838 ----- -0.133 RESID 149 (V): 2.831 0.572 1.334 -1.329 ----- -0.357 RESID 150 (Y): 7.266 0.161 -3.203 -4.141 ----- 0.963 RESID 151 (S): 5.324 0.480 1.528 -1.311 ----- -0.703 RESID 152 (Q): 4.770 -0.269 0.088 -0.448 ----- -0.298 RESID 153 (G): 1.251 ----- 0.336 -0.432 ----- -0.192 RESID 154 (A): 2.736 -0.039 0.533 0.280 ----- -0.202 RESID 155 (P): ----- ----- 0.231 -0.842 ----- ----- RESID 156 (F): -5.713 -1.724 0.153 -1.001 ----- 0.407 RESID 157 (Q): 3.091 -0.317 -2.353 -1.542 ----- -0.844 RESID 158 (P): ----- ----- 0.065 -0.985 ----- ----- RESID 159 (W): -6.112 -0.107 -0.963 -2.460 ----- -1.948 RESID 160 (D): -0.615 -0.290 1.467 1.796 ----- 0.208 RESID 161 (G): 4.586 ----- -1.076 0.392 ----- 0.971 RESID 162 (L): 0.582 0.084 1.926 2.772 ----- -1.120 RESID 163 (D): -0.440 -0.054 -0.425 -0.213 ----- 0.223 RESID 164 (E): 3.132 -0.392 1.139 0.544 ----- -0.240 RESID 165 (H): 1.091 0.056 1.033 0.167 ----- 0.237 RESID 166 (S): 1.646 -0.040 1.100 0.614 ----- -0.004 RESID 167 (Q): 1.906 -0.042 1.708 0.433 ----- 0.508 RESID 168 (A): 1.050 0.192 2.461 0.132 ----- 0.457 RESID 169 (L): 2.340 0.110 0.265 0.440 ----- 0.328 RESID 170 (S): 2.282 -0.039 1.348 -0.088 ----- 0.787 RESID 171 (G): 2.658 ----- 0.385 -0.116 ----- 0.180 RESID 172 (R): 2.185 0.103 0.251 1.209 ----- 0.098 RESID 173 (L): -0.070 -0.281 0.041 -0.821 ----- 1.000 RESID 174 (G): -0.822 ----- 0.139 -0.071 ----- 0.382 RESID 175 (E): -1.377 -0.168 0.002 0.409 ----- -0.172 RESID 176 (I): -0.354 -0.311 -0.635 -1.166 ----- 0.123 RESID 177 (L): -0.222 -0.174 0.199 -1.268 ----- 0.527 RESID 178 (R): 1.536 -0.110 -0.881 -0.741 ----- -0.104 RESID 179 (H): 1.529 0.013 0.376 -0.082 ----- 0.109 DATA CS_STAT_INFO N RMS: 2.942 ppm Count: 145 Average Difference: -0.721 +/- 2.862 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 141 Average Difference: 0.067 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 154 Average Difference: 0.003 +/- 1.241 ppm DATA CS_STAT_INFO CA RMS: 2.176 ppm Count: 159 Average Difference: 0.571 +/- 2.107 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 145 Average Difference: -0.041 +/- 0.615 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.241 123.241 121.788 1.453 RESID 2 (D): C 174.657 174.657 174.364 0.293 RESID 2 (D): CA 52.100 52.100 52.019 0.081 RESID 2 (D): H 8.114 8.114 8.023 0.091 RESID 3 (P): C 178.464 178.464 175.825 2.639 RESID 3 (P): CA 66.499 66.499 62.776 3.723 RESID 4 (D): N 118.258 118.258 122.292 -4.034 RESID 4 (D): HA 4.448 4.448 4.601 -0.153 RESID 4 (D): C 178.808 178.808 177.698 1.110 RESID 4 (D): CA 57.247 57.247 55.700 1.547 RESID 4 (D): H 8.509 8.509 8.746 -0.237 RESID 5 (T): N 119.780 119.780 117.199 2.581 RESID 5 (T): HA 3.859 3.859 4.446 -0.587 RESID 5 (T): C 177.699 177.699 176.663 1.036 RESID 5 (T): CA 66.182 66.182 66.109 0.073 RESID 5 (T): H 8.150 8.150 8.422 -0.272 RESID 6 (F): N 124.329 124.329 122.595 1.734 RESID 6 (F): HA 4.204 4.204 5.057 -0.853 RESID 6 (F): C 176.665 176.665 177.585 -0.920 RESID 6 (F): CA 61.800 61.800 60.604 1.196 RESID 6 (F): H 8.297 8.297 8.235 0.062 RESID 7 (S): N 116.185 116.185 113.001 3.184 RESID 7 (S): C 176.138 176.138 175.405 0.733 RESID 7 (S): CA 61.480 61.480 60.821 0.659 RESID 7 (S): H 8.752 8.752 8.482 0.270 RESID 8 (Y): N 118.689 118.689 119.204 -0.515 RESID 8 (Y): HA 4.047 4.047 4.522 -0.475 RESID 8 (Y): C 177.077 177.077 176.122 0.955 RESID 8 (Y): CA 60.282 60.282 60.872 -0.590 RESID 8 (Y): H 7.967 7.967 7.629 0.338 RESID 9 (N): N 113.034 113.034 116.106 -3.072 RESID 9 (N): HA 4.230 4.230 4.554 -0.324 RESID 9 (N): C 175.101 175.101 176.493 -1.392 RESID 9 (N): CA 56.087 56.087 54.034 2.053 RESID 9 (N): H 7.577 7.577 8.437 -0.860 RESID 10 (F): N 117.719 117.719 117.830 -0.111 RESID 10 (F): HA 3.876 3.876 4.405 -0.529 RESID 10 (F): C 171.880 171.880 175.332 -3.452 RESID 10 (F): CA 58.762 58.762 59.059 -0.297 RESID 10 (F): H 8.655 8.655 7.417 1.238 RESID 11 (N): N 114.885 114.885 118.737 -3.852 RESID 11 (N): C 174.730 174.730 173.976 0.754 RESID 11 (N): CA 53.439 53.439 53.890 -0.451 RESID 11 (N): H 6.097 6.097 7.598 -1.501 RESID 12 (N): N 121.039 121.039 119.480 1.559 RESID 12 (N): HA 4.365 4.365 4.820 -0.455 RESID 12 (N): C 174.578 174.578 174.742 -0.164 RESID 12 (N): CA 51.417 51.417 54.247 -2.830 RESID 12 (N): H 6.688 6.688 8.632 -1.944 RESID 13 (R): N 119.646 119.646 121.415 -1.769 RESID 13 (R): HA 3.588 3.588 4.476 -0.888 RESID 13 (R): C 175.049 175.049 173.964 1.085 RESID 13 (R): CA 54.330 54.330 52.707 1.623 RESID 13 (R): H 7.589 7.589 7.909 -0.320 RESID 14 (P): C 176.477 176.477 176.780 -0.303 RESID 14 (P): CA 63.180 63.180 62.572 0.609 RESID 15 (I): N 120.304 120.304 123.863 -3.559 RESID 15 (I): HA 4.283 4.283 3.719 0.564 RESID 15 (I): C 175.956 175.956 176.978 -1.022 RESID 15 (I): CA 60.026 60.026 63.382 -3.356 RESID 15 (I): H 7.827 7.827 8.268 -0.441 RESID 16 (L): N 124.585 124.585 114.101 10.484 RESID 16 (L): HA 4.301 4.301 4.553 -0.252 RESID 16 (L): C 177.213 177.213 175.887 1.326 RESID 16 (L): CA 55.089 55.089 53.996 1.093 RESID 16 (L): H 8.283 8.283 7.438 0.845 RESID 17 (S): N 115.176 115.176 115.097 0.079 RESID 17 (S): C 173.733 173.733 174.718 -0.985 RESID 17 (S): CA 57.371 57.371 58.710 -1.339 RESID 17 (S): H 7.782 7.782 8.192 -0.410 RESID 18 (R): N 122.072 122.072 123.027 -0.955 RESID 18 (R): HA 4.204 4.204 4.292 -0.088 RESID 18 (R): C 176.524 176.524 176.619 -0.095 RESID 18 (R): CA 55.944 55.944 57.154 -1.210 RESID 18 (R): H 8.318 8.318 8.261 0.057 RESID 21 (T): HA 4.574 4.574 4.675 -0.101 RESID 22 (V): HA 4.030 4.030 4.719 -0.689 RESID 22 (V): CA 61.772 61.772 62.080 -0.308 RESID 24 (L): HA 5.079 5.079 4.732 0.347 RESID 24 (L): C 174.326 174.326 175.868 -1.542 RESID 24 (L): CA 54.203 54.203 53.755 0.447 RESID 25 (C): N 126.908 126.908 119.788 7.120 RESID 25 (C): HA 4.699 4.699 5.069 -0.370 RESID 25 (C): C 173.285 173.285 174.227 -0.942 RESID 25 (C): CA 57.086 57.086 56.681 0.405 RESID 25 (C): H 9.325 9.325 8.211 1.114 RESID 26 (Y): N 120.745 120.745 119.922 0.823 RESID 26 (Y): HA 6.300 6.300 5.571 0.729 RESID 26 (Y): C 173.449 173.449 173.854 -0.405 RESID 26 (Y): CA 54.582 54.582 54.931 -0.349 RESID 26 (Y): H 9.039 9.039 8.373 0.666 RESID 27 (E): N 118.222 118.222 120.818 -2.596 RESID 27 (E): C 175.348 175.348 176.109 -0.761 RESID 27 (E): CA 54.548 54.548 54.808 -0.260 RESID 27 (E): H 9.358 9.358 8.837 0.521 RESID 28 (V): N 124.182 124.182 127.203 -3.021 RESID 28 (V): HA 4.914 4.914 4.492 0.422 RESID 28 (V): C 174.085 174.085 175.253 -1.168 RESID 28 (V): CA 61.231 61.231 63.225 -1.994 RESID 28 (V): H 9.479 9.479 9.049 0.430 RESID 29 (K): N 127.566 127.566 127.183 0.383 RESID 29 (K): HA 5.391 5.391 4.666 0.725 RESID 29 (K): C 175.631 175.631 174.778 0.853 RESID 29 (K): CA 54.136 54.136 54.476 -0.340 RESID 29 (K): H 9.151 9.151 9.027 0.124 RESID 30 (T): N 118.721 118.721 111.926 6.795 RESID 30 (T): HA 4.617 4.617 4.069 0.548 RESID 30 (T): C 173.948 173.948 175.216 -1.268 RESID 30 (T): CA 61.228 61.228 60.006 1.222 RESID 30 (T): H 8.615 8.615 8.359 0.256 RESID 31 (K): N 125.634 125.634 120.770 4.864 RESID 31 (K): HA 3.868 3.868 4.045 -0.177 RESID 31 (K): C 176.799 176.799 177.338 -0.539 RESID 31 (K): CA 56.250 56.250 58.099 -1.849 RESID 31 (K): H 8.400 8.400 8.098 0.302 RESID 32 (G): N 111.069 111.069 108.801 2.268 RESID 32 (G): C 171.007 171.007 172.417 -1.410 RESID 32 (G): CA 44.006 44.006 42.419 1.587 RESID 32 (G): H 8.170 8.170 8.116 0.054 RESID 33 (P): C 176.964 176.964 176.613 0.351 RESID 33 (P): CA 62.675 62.675 62.587 0.088 RESID 34 (S): N 117.301 117.301 117.764 -0.463 RESID 34 (S): HA 4.372 4.372 4.564 -0.192 RESID 34 (S): C 173.728 173.728 174.561 -0.833 RESID 34 (S): CA 57.933 57.933 57.674 0.259 RESID 34 (S): H 8.383 8.383 8.486 -0.103 RESID 35 (R): N 123.829 123.829 121.936 1.893 RESID 35 (R): HA 4.572 4.572 4.496 0.076 RESID 35 (R): C 173.256 173.256 175.747 -2.491 RESID 35 (R): CA 53.217 53.217 55.382 -2.164 RESID 35 (R): H 8.153 8.153 8.697 -0.544 RESID 37 (P): C 176.060 176.060 177.624 -1.564 RESID 37 (P): CA 63.234 63.234 64.017 -0.783 RESID 38 (L): N 126.508 126.508 119.046 7.462 RESID 38 (L): HA 4.139 4.139 4.457 -0.318 RESID 38 (L): C 176.490 176.490 176.415 0.075 RESID 38 (L): CA 55.202 55.202 54.180 1.022 RESID 38 (L): H 8.347 8.347 7.530 0.817 RESID 39 (D): N 120.060 120.060 118.058 2.002 RESID 39 (D): HA 4.371 4.371 4.833 -0.462 RESID 39 (D): C 175.525 175.525 176.885 -1.360 RESID 39 (D): CA 53.948 53.948 54.917 -0.969 RESID 39 (D): H 8.299 8.299 8.384 -0.085 RESID 40 (A): N 123.020 123.020 121.588 1.432 RESID 40 (A): HA 4.366 4.366 4.440 -0.074 RESID 40 (A): C 177.243 177.243 176.403 0.840 RESID 40 (A): CA 51.583 51.583 52.810 -1.227 RESID 40 (A): H 7.972 7.972 8.051 -0.079 RESID 41 (K): N 120.582 120.582 120.825 -0.243 RESID 41 (K): HA 4.350 4.350 4.732 -0.382 RESID 41 (K): C 175.874 175.874 175.081 0.793 RESID 41 (K): CA 56.520 56.520 56.189 0.331 RESID 41 (K): H 8.286 8.286 8.665 -0.379 RESID 42 (I): N 119.815 119.815 120.908 -1.093 RESID 42 (I): HA 4.878 4.878 4.730 0.148 RESID 42 (I): C 174.828 174.828 175.980 -1.152 RESID 42 (I): CA 59.878 59.878 60.911 -1.033 RESID 42 (I): H 7.830 7.830 7.957 -0.127 RESID 43 (F): N 126.131 126.131 128.093 -1.962 RESID 43 (F): HA 4.885 4.885 5.085 -0.200 RESID 43 (F): C 173.801 173.801 173.924 -0.123 RESID 43 (F): CA 56.273 56.273 56.601 -0.328 RESID 43 (F): H 8.780 8.780 8.807 -0.027 RESID 44 (R): N 122.879 122.879 120.529 2.350 RESID 44 (R): HA 5.506 5.506 5.238 0.268 RESID 44 (R): C 175.196 175.196 174.958 0.238 RESID 44 (R): CA 54.267 54.267 54.387 -0.120 RESID 44 (R): H 8.368 8.368 7.433 0.935 RESID 45 (G): N 108.917 108.917 105.511 3.406 RESID 45 (G): C 169.838 169.838 172.076 -2.238 RESID 45 (G): CA 44.841 44.841 44.090 0.751 RESID 45 (G): H 7.714 7.714 7.937 -0.223 RESID 46 (Q): N 113.774 113.774 121.916 -8.142 RESID 46 (Q): HA 5.607 5.607 4.625 0.982 RESID 46 (Q): C 174.884 174.884 174.935 -0.051 RESID 46 (Q): CA 53.906 53.906 55.355 -1.449 RESID 46 (Q): H 8.411 8.411 8.497 -0.086 RESID 47 (V): N 120.282 120.282 121.001 -0.719 RESID 47 (V): HA 4.375 4.375 4.580 -0.205 RESID 47 (V): C 172.005 172.005 173.321 -1.316 RESID 47 (V): CA 59.977 59.977 59.939 0.038 RESID 47 (V): H 9.499 9.499 8.068 1.431 RESID 49 (S): C 173.486 173.486 175.532 -2.046 RESID 49 (S): CA 57.077 57.077 59.459 -2.382 RESID 50 (E): N 123.998 123.998 121.840 2.158 RESID 50 (E): C 175.276 175.276 175.028 0.248 RESID 50 (E): CA 54.505 54.505 55.528 -1.023 RESID 50 (E): H 8.748 8.748 8.228 0.520 RESID 51 (D): N 123.737 123.737 118.234 5.503 RESID 51 (D): C 176.320 176.320 176.220 0.100 RESID 51 (D): CA 52.910 52.910 53.456 -0.546 RESID 51 (D): H 8.479 8.479 7.668 0.811 RESID 52 (K): N 114.578 114.578 120.452 -5.874 RESID 52 (K): HA 4.132 4.132 4.213 -0.081 RESID 52 (K): C 175.538 175.538 176.593 -1.055 RESID 52 (K): CA 57.089 57.089 57.773 -0.684 RESID 52 (K): H 7.677 7.677 8.605 -0.928 RESID 53 (Y): N 124.836 124.836 119.088 5.748 RESID 53 (Y): HA 4.770 4.770 4.696 0.074 RESID 53 (Y): C 175.498 175.498 174.908 0.590 RESID 53 (Y): CA 53.507 53.507 56.882 -3.375 RESID 53 (Y): H 8.490 8.490 7.910 0.580 RESID 54 (H): N 128.974 128.974 121.422 7.552 RESID 54 (H): HA 4.756 4.756 4.726 0.030 RESID 54 (H): C 174.123 174.123 174.764 -0.641 RESID 54 (H): CA 53.734 53.734 53.969 -0.235 RESID 54 (H): H 8.622 8.622 8.367 0.255 RESID 56 (E): C 178.356 178.356 177.251 1.105 RESID 56 (E): CA 60.597 60.597 59.650 0.947 RESID 57 (M): N 113.971 113.971 114.637 -0.666 RESID 57 (M): HA 4.433 4.433 4.596 -0.163 RESID 57 (M): C 180.454 180.454 177.872 2.582 RESID 57 (M): CA 55.453 55.453 57.029 -1.576 RESID 57 (M): H 6.807 6.807 7.912 -1.105 RESID 58 (R): N 123.367 123.367 120.611 2.756 RESID 58 (R): HA 3.764 3.764 4.081 -0.317 RESID 58 (R): C 179.588 179.588 177.744 1.844 RESID 58 (R): CA 58.505 58.505 59.493 -0.988 RESID 58 (R): H 7.658 7.658 7.794 -0.136 RESID 59 (F): N 121.256 121.256 119.464 1.792 RESID 59 (F): HA 3.558 3.558 4.242 -0.684 RESID 59 (F): C 175.915 175.915 175.853 0.062 RESID 59 (F): CA 61.355 61.355 58.951 2.404 RESID 59 (F): H 8.925 8.925 7.478 1.447 RESID 60 (L): N 118.280 118.280 118.566 -0.286 RESID 60 (L): HA 3.472 3.472 3.737 -0.265 RESID 60 (L): C 179.572 179.572 178.443 1.129 RESID 60 (L): CA 57.365 57.365 57.153 0.212 RESID 60 (L): H 7.587 7.587 7.240 0.347 RESID 61 (S): N 115.099 115.099 115.090 0.009 RESID 61 (S): HA 4.053 4.053 4.093 -0.040 RESID 61 (S): C 176.822 176.822 176.294 0.528 RESID 61 (S): CA 60.923 60.923 61.838 -0.915 RESID 61 (S): H 7.479 7.479 7.711 -0.232 RESID 62 (L): N 123.881 123.881 118.067 5.814 RESID 62 (L): HA 3.394 3.394 4.018 -0.624 RESID 62 (L): C 177.319 177.319 177.487 -0.168 RESID 62 (L): CA 56.877 56.877 57.572 -0.695 RESID 62 (L): H 7.302 7.302 7.372 -0.070 RESID 63 (V): N 115.745 115.745 118.133 -2.388 RESID 63 (V): HA 2.679 2.679 3.131 -0.452 RESID 63 (V): C 178.913 178.913 178.162 0.751 RESID 63 (V): CA 64.567 64.567 65.984 -1.417 RESID 63 (V): H 7.039 7.039 7.364 -0.325 RESID 64 (S): N 114.324 114.324 112.848 1.476 RESID 64 (S): C 176.376 176.376 175.654 0.722 RESID 64 (S): CA 60.925 60.925 60.529 0.396 RESID 64 (S): H 7.205 7.205 7.244 -0.039 RESID 65 (K): N 121.823 121.823 119.055 2.768 RESID 65 (K): HA 4.075 4.075 4.276 -0.201 RESID 65 (K): C 178.346 178.346 177.624 0.722 RESID 65 (K): CA 57.294 57.294 57.316 -0.022 RESID 65 (K): H 7.294 7.294 8.003 -0.709 RESID 66 (W): N 120.291 120.291 120.196 0.095 RESID 66 (W): HA 4.474 4.474 4.545 -0.071 RESID 66 (W): CA 56.009 56.009 58.062 -2.053 RESID 66 (W): H 7.834 7.834 7.747 0.087 RESID 69 (H): C 176.475 176.475 175.344 1.131 RESID 69 (H): CA 56.029 56.029 56.309 -0.280 RESID 70 (R): N 121.733 121.733 122.341 -0.608 RESID 70 (R): HA 3.497 3.497 4.240 -0.743 RESID 70 (R): C 175.806 175.806 175.447 0.359 RESID 70 (R): CA 57.342 57.342 56.713 0.629 RESID 70 (R): H 8.527 8.527 8.583 -0.056 RESID 71 (D): N 116.800 116.800 123.280 -6.480 RESID 71 (D): C 175.213 175.213 176.465 -1.252 RESID 71 (D): CA 53.027 53.027 55.641 -2.614 RESID 71 (D): H 8.599 8.599 8.597 0.002 RESID 72 (Q): N 119.761 119.761 118.018 1.743 RESID 72 (Q): HA 4.522 4.522 4.531 -0.009 RESID 72 (Q): C 172.972 172.972 174.679 -1.707 RESID 72 (Q): CA 53.807 53.807 56.087 -2.280 RESID 72 (Q): H 7.629 7.629 8.753 -1.124 RESID 73 (E): N 117.994 117.994 118.278 -0.284 RESID 73 (E): C 176.011 176.011 174.800 1.211 RESID 73 (E): CA 54.896 54.896 54.620 0.276 RESID 73 (E): H 7.984 7.984 8.149 -0.165 RESID 74 (Y): N 120.098 120.098 120.336 -0.238 RESID 74 (Y): HA 5.123 5.123 4.701 0.422 RESID 74 (Y): C 174.675 174.675 173.423 1.252 RESID 74 (Y): CA 56.742 56.742 57.358 -0.616 RESID 74 (Y): H 8.860 8.860 7.953 0.907 RESID 75 (E): N 123.539 123.539 122.195 1.344 RESID 75 (E): HA 4.893 4.893 5.131 -0.238 RESID 75 (E): C 175.614 175.614 174.395 1.219 RESID 75 (E): CA 54.571 54.571 54.177 0.394 RESID 75 (E): H 9.321 9.321 8.656 0.665 RESID 76 (V): N 128.647 128.647 127.106 1.541 RESID 76 (V): HA 5.186 5.186 4.993 0.193 RESID 76 (V): C 175.004 175.004 174.954 0.050 RESID 76 (V): CA 60.376 60.376 60.118 0.258 RESID 76 (V): H 9.399 9.399 8.994 0.405 RESID 77 (T): N 126.297 126.297 122.935 3.362 RESID 77 (T): HA 5.223 5.223 4.471 0.752 RESID 77 (T): C 173.353 173.353 173.276 0.077 RESID 77 (T): CA 61.442 61.442 61.973 -0.531 RESID 77 (T): H 9.597 9.597 8.413 1.184 RESID 78 (W): N 125.914 125.914 127.747 -1.833 RESID 78 (W): HA 5.670 5.670 4.778 0.892 RESID 78 (W): C 174.723 174.723 174.527 0.196 RESID 78 (W): CA 48.205 48.205 54.753 -6.548 RESID 78 (W): H 9.173 9.173 9.037 0.136 RESID 79 (Y): N 120.962 120.962 124.507 -3.545 RESID 79 (Y): HA 5.317 5.317 4.655 0.662 RESID 79 (Y): CA 56.699 56.699 58.019 -1.320 RESID 79 (Y): H 9.322 9.322 9.226 0.096 RESID 80 (I): N 125.201 125.201 123.938 1.263 RESID 80 (I): HA 5.929 5.929 4.263 1.666 RESID 80 (I): CA 43.836 43.836 60.658 -16.823 RESID 80 (I): H 9.634 9.634 8.540 1.094 RESID 86 (T): HA 3.629 3.629 3.449 0.180 RESID 86 (T): C 175.273 175.273 176.211 -0.938 RESID 86 (T): CA 60.845 60.845 66.939 -6.094 RESID 87 (K): N 121.904 121.904 120.620 1.284 RESID 87 (K): HA 3.943 3.943 4.019 -0.076 RESID 87 (K): C 178.969 178.969 178.307 0.662 RESID 87 (K): CA 59.326 59.326 59.568 -0.242 RESID 87 (K): H 7.728 7.728 8.007 -0.279 RESID 88 (C): N 121.877 121.877 117.637 4.240 RESID 88 (C): HA 3.934 3.934 4.064 -0.130 RESID 88 (C): C 178.168 178.168 176.365 1.803 RESID 88 (C): CA 65.201 65.201 61.822 3.379 RESID 88 (C): H 8.717 8.717 7.681 1.036 RESID 89 (A): N 120.872 120.872 123.824 -2.952 RESID 89 (A): HA 3.889 3.889 4.127 -0.238 RESID 89 (A): C 179.782 179.782 179.525 0.257 RESID 89 (A): CA 55.300 55.300 55.271 0.029 RESID 89 (A): H 9.009 9.009 8.292 0.717 RESID 90 (R): N 117.797 117.797 117.000 0.797 RESID 90 (R): HA 3.985 3.985 4.042 -0.057 RESID 90 (R): C 179.333 179.333 178.558 0.775 RESID 90 (R): CA 59.353 59.353 59.243 0.110 RESID 90 (R): H 7.912 7.912 7.506 0.406 RESID 91 (D): N 121.892 121.892 120.368 1.524 RESID 91 (D): HA 4.475 4.475 4.550 -0.075 RESID 91 (D): C 180.593 180.593 178.303 2.290 RESID 91 (D): CA 57.329 57.329 56.802 0.527 RESID 91 (D): H 8.413 8.413 7.878 0.535 RESID 92 (M): N 121.165 121.165 119.763 1.402 RESID 92 (M): HA 4.453 4.453 4.370 0.083 RESID 92 (M): C 177.594 177.594 178.100 -0.506 RESID 92 (M): CA 56.255 56.255 59.379 -3.124 RESID 92 (M): H 8.986 8.986 8.342 0.644 RESID 93 (A): N 124.315 124.315 119.211 5.104 RESID 93 (A): HA 3.818 3.818 3.981 -0.163 RESID 93 (A): C 179.351 179.351 179.217 0.134 RESID 93 (A): CA 55.459 55.459 55.205 0.254 RESID 93 (A): H 8.090 8.090 7.939 0.151 RESID 94 (T): N 115.375 115.375 115.547 -0.172 RESID 94 (T): HA 3.854 3.854 4.053 -0.199 RESID 94 (T): C 175.971 175.971 176.115 -0.144 RESID 94 (T): CA 66.140 66.140 66.404 -0.265 RESID 94 (T): H 7.908 7.908 7.697 0.211 RESID 95 (F): N 121.559 121.559 122.828 -1.269 RESID 95 (F): HA 4.189 4.189 4.267 -0.078 RESID 95 (F): C 178.456 178.456 176.436 2.020 RESID 95 (F): CA 61.307 61.307 60.940 0.367 RESID 95 (F): H 7.845 7.845 7.918 -0.073 RESID 96 (L): N 120.614 120.614 119.818 0.796 RESID 96 (L): HA 3.751 3.751 3.392 0.359 RESID 96 (L): C 179.846 179.846 178.716 1.130 RESID 96 (L): CA 57.121 57.121 57.674 -0.553 RESID 96 (L): H 8.493 8.493 8.151 0.342 RESID 97 (Q): N 118.135 118.135 117.664 0.471 RESID 97 (Q): HA 4.072 4.072 4.067 0.005 RESID 97 (Q): C 177.940 177.940 177.997 -0.057 RESID 97 (Q): CA 57.989 57.989 58.429 -0.440 RESID 97 (Q): H 7.971 7.971 8.265 -0.294 RESID 98 (E): N 115.676 115.676 118.504 -2.828 RESID 98 (E): HA 4.222 4.222 4.178 0.044 RESID 98 (E): C 176.364 176.364 177.831 -1.467 RESID 98 (E): CA 56.465 56.465 57.255 -0.790 RESID 98 (E): H 7.473 7.473 8.201 -0.728 RESID 99 (N): N 121.312 121.312 117.626 3.686 RESID 99 (N): HA 4.986 4.986 4.646 0.340 RESID 99 (N): C 174.155 174.155 174.971 -0.816 RESID 99 (N): CA 51.958 51.958 53.643 -1.685 RESID 99 (N): H 7.520 7.520 8.050 -0.530 RESID 100 (T): N 111.032 111.032 111.996 -0.964 RESID 100 (T): HA 4.438 4.438 3.809 0.629 RESID 100 (T): C 174.600 174.600 174.672 -0.072 RESID 100 (T): CA 63.613 63.613 63.066 0.547 RESID 100 (T): H 7.985 7.985 7.729 0.256 RESID 101 (H): C 173.419 173.419 173.161 0.258 RESID 101 (H): CA 56.546 56.546 58.029 -1.483 RESID 102 (V): N 123.373 123.373 118.897 4.476 RESID 102 (V): HA 4.643 4.643 4.848 -0.205 RESID 102 (V): C 174.248 174.248 175.298 -1.050 RESID 102 (V): CA 61.015 61.015 59.410 1.605 RESID 102 (V): H 7.561 7.561 7.508 0.053 RESID 103 (T): N 119.261 119.261 121.146 -1.885 RESID 103 (T): HA 4.702 4.702 4.862 -0.160 RESID 103 (T): C 173.198 173.198 173.751 -0.553 RESID 103 (T): CA 59.956 59.956 60.160 -0.204 RESID 103 (T): H 8.370 8.370 8.633 -0.263 RESID 104 (L): N 128.085 128.085 125.100 2.985 RESID 104 (L): HA 5.123 5.123 4.926 0.197 RESID 104 (L): C 175.009 175.009 175.731 -0.722 RESID 104 (L): CA 53.231 53.231 53.475 -0.244 RESID 104 (L): H 9.373 9.373 8.398 0.975 RESID 105 (T): N 126.064 126.064 119.479 6.585 RESID 105 (T): HA 4.560 4.560 4.826 -0.266 RESID 105 (T): C 171.873 171.873 174.428 -2.555 RESID 105 (T): CA 61.546 61.546 60.850 0.696 RESID 105 (T): H 8.561 8.561 8.961 -0.400 RESID 106 (I): N 125.679 125.679 125.458 0.221 RESID 106 (I): HA 4.207 4.207 4.352 -0.145 RESID 106 (I): C 172.536 172.536 174.449 -1.913 RESID 106 (I): CA 59.887 59.887 62.590 -2.703 RESID 106 (I): H 9.190 9.190 8.235 0.955 RESID 107 (F): N 126.337 126.337 127.252 -0.915 RESID 107 (F): HA 5.256 5.256 5.804 -0.548 RESID 107 (F): C 175.694 175.694 175.291 0.403 RESID 107 (F): CA 56.342 56.342 55.283 1.059 RESID 107 (F): H 9.135 9.135 9.430 -0.295 RESID 108 (V): N 118.789 118.789 122.354 -3.565 RESID 108 (V): HA 5.020 5.020 4.688 0.332 RESID 108 (V): C 176.539 176.539 174.908 1.631 RESID 108 (V): CA 58.498 58.498 61.176 -2.678 RESID 108 (V): H 8.936 8.936 8.355 0.581 RESID 109 (A): N 129.108 129.108 131.128 -2.020 RESID 109 (A): HA 4.524 4.524 4.778 -0.254 RESID 109 (A): C 175.933 175.933 177.105 -1.172 RESID 109 (A): CA 55.038 55.038 52.800 2.237 RESID 109 (A): H 8.509 8.509 8.796 -0.287 RESID 110 (R): N 110.165 110.165 120.527 -10.362 RESID 110 (R): HA 4.505 4.505 4.462 0.043 RESID 110 (R): C 175.120 175.120 175.162 -0.042 RESID 110 (R): CA 54.555 54.555 54.685 -0.130 RESID 110 (R): H 6.677 6.677 7.759 -1.082 RESID 111 (L): N 119.767 119.767 123.472 -3.705 RESID 111 (L): HA 4.515 4.515 4.885 -0.370 RESID 111 (L): CA 53.198 53.198 54.044 -0.846 RESID 111 (L): H 7.031 7.031 8.218 -1.187 RESID 117 (P): C 178.666 178.666 177.694 0.972 RESID 117 (P): CA 64.996 64.996 64.874 0.122 RESID 118 (D): N 118.659 118.659 116.378 2.281 RESID 118 (D): HA 4.434 4.434 4.585 -0.151 RESID 118 (D): C 178.263 178.263 177.506 0.757 RESID 118 (D): CA 56.740 56.740 56.194 0.546 RESID 118 (D): H 8.215 8.215 8.500 -0.285 RESID 119 (Y): N 122.818 122.818 120.763 2.055 RESID 119 (Y): HA 4.204 4.204 4.097 0.107 RESID 119 (Y): C 177.538 177.538 177.303 0.235 RESID 119 (Y): CA 60.942 60.942 60.875 0.067 RESID 119 (Y): H 7.994 7.994 7.374 0.620 RESID 120 (Q): N 117.143 117.143 117.962 -0.819 RESID 120 (Q): HA 3.508 3.508 3.573 -0.065 RESID 120 (Q): C 177.702 177.702 178.200 -0.498 RESID 120 (Q): CA 58.986 58.986 59.255 -0.269 RESID 120 (Q): H 7.898 7.898 7.999 -0.101 RESID 121 (E): N 117.707 117.707 118.879 -1.172 RESID 121 (E): HA 3.891 3.891 3.976 -0.085 RESID 121 (E): C 178.815 178.815 178.594 0.221 RESID 121 (E): CA 58.603 58.603 59.038 -0.435 RESID 121 (E): H 7.829 7.829 7.721 0.108 RESID 122 (A): N 123.710 123.710 122.120 1.590 RESID 122 (A): HA 3.900 3.900 4.094 -0.194 RESID 122 (A): C 180.296 180.296 179.641 0.655 RESID 122 (A): CA 54.949 54.949 54.616 0.333 RESID 122 (A): H 7.881 7.881 7.449 0.432 RESID 123 (L): N 119.307 119.307 118.240 1.067 RESID 123 (L): HA 3.791 3.791 3.839 -0.048 RESID 123 (L): C 179.075 179.075 178.940 0.135 RESID 123 (L): CA 57.537 57.537 57.456 0.081 RESID 123 (L): H 8.073 8.073 8.005 0.068 RESID 124 (R): N 118.146 118.146 117.389 0.757 RESID 124 (R): HA 3.832 3.832 3.932 -0.100 RESID 124 (R): C 179.745 179.745 178.410 1.335 RESID 124 (R): CA 60.155 60.155 58.304 1.851 RESID 124 (R): H 8.074 8.074 7.831 0.243 RESID 125 (S): N 117.399 117.399 115.686 1.713 RESID 125 (S): HA 4.151 4.151 4.214 -0.063 RESID 125 (S): C 176.389 176.389 176.506 -0.117 RESID 125 (S): CA 54.752 54.752 61.339 -6.587 RESID 125 (S): H 8.471 8.471 7.685 0.786 RESID 126 (L): N 125.924 125.924 121.750 4.174 RESID 126 (L): HA 3.970 3.970 3.945 0.025 RESID 126 (L): C 177.721 177.721 178.252 -0.531 RESID 126 (L): CA 57.423 57.423 58.354 -0.931 RESID 126 (L): H 7.621 7.621 7.435 0.186 RESID 127 (A): N 122.932 122.932 120.568 2.364 RESID 127 (A): HA 4.676 4.676 4.351 0.325 RESID 127 (A): C 182.614 182.614 179.216 3.398 RESID 127 (A): CA 53.974 53.974 54.433 -0.459 RESID 127 (A): H 7.973 7.973 7.761 0.212 RESID 128 (Q): N 120.408 120.408 117.470 2.938 RESID 128 (Q): HA 4.029 4.029 4.073 -0.044 RESID 128 (Q): C 177.613 177.613 176.917 0.696 RESID 128 (Q): CA 58.051 58.051 58.000 0.051 RESID 128 (Q): H 8.690 8.690 7.888 0.802 RESID 129 (A): N 120.391 120.391 120.800 -0.409 RESID 129 (A): HA 4.283 4.283 4.304 -0.021 RESID 129 (A): C 177.019 177.019 177.695 -0.676 RESID 129 (A): CA 52.171 52.171 53.166 -0.995 RESID 129 (A): H 7.542 7.542 7.439 0.103 RESID 130 (G): N 104.533 104.533 104.460 0.073 RESID 130 (G): C 175.291 175.291 172.270 3.021 RESID 130 (G): CA 44.275 44.275 44.867 -0.591 RESID 130 (G): H 7.760 7.760 7.907 -0.147 RESID 131 (A): N 124.759 124.759 122.173 2.586 RESID 131 (A): HA 4.587 4.587 5.479 -0.892 RESID 131 (A): C 177.045 177.045 175.573 1.472 RESID 131 (A): CA 51.614 51.614 50.225 1.389 RESID 131 (A): H 7.543 7.543 7.579 -0.036 RESID 132 (T): N 120.565 120.565 116.354 4.211 RESID 132 (T): HA 4.293 4.293 4.549 -0.256 RESID 132 (T): C 172.940 172.940 173.154 -0.214 RESID 132 (T): CA 62.285 62.285 62.040 0.245 RESID 132 (T): H 7.983 7.983 8.705 -0.722 RESID 133 (I): N 128.874 128.874 127.867 1.007 RESID 133 (I): HA 4.705 4.705 4.677 0.028 RESID 133 (I): C 173.707 173.707 174.770 -1.063 RESID 133 (I): CA 59.898 59.898 60.268 -0.370 RESID 133 (I): H 8.641 8.641 8.557 0.084 RESID 134 (K): N 125.904 125.904 126.005 -0.101 RESID 134 (K): HA 4.490 4.490 4.609 -0.119 RESID 134 (K): C 174.736 174.736 174.592 0.144 RESID 134 (K): CA 53.906 53.906 53.644 0.262 RESID 134 (K): H 8.878 8.878 8.427 0.451 RESID 135 (I): N 121.444 121.444 121.221 0.223 RESID 135 (I): HA 4.644 4.644 4.180 0.464 RESID 135 (I): C 177.563 177.563 177.419 0.144 RESID 135 (I): CA 56.834 56.834 60.412 -3.578 RESID 135 (I): H 8.601 8.601 8.683 -0.082 RESID 136 (M): N 124.557 124.557 124.374 0.183 RESID 136 (M): HA 3.741 3.741 4.606 -0.865 RESID 136 (M): C 174.070 174.070 174.642 -0.572 RESID 136 (M): CA 58.298 58.298 57.147 1.151 RESID 136 (M): H 8.550 8.550 8.594 -0.044 RESID 137 (N): N 126.678 126.678 120.487 6.191 RESID 137 (N): HA 5.008 5.008 5.238 -0.230 RESID 137 (N): C 174.733 174.733 176.344 -1.611 RESID 137 (N): CA 50.894 50.894 52.345 -1.451 RESID 137 (N): H 9.480 9.480 8.529 0.951 RESID 138 (Y): N 123.587 123.587 123.520 0.067 RESID 138 (Y): HA 3.841 3.841 4.524 -0.683 RESID 138 (Y): C 176.154 176.154 176.616 -0.462 RESID 138 (Y): CA 63.811 63.811 62.879 0.932 RESID 138 (Y): H 9.914 9.914 9.140 0.774 RESID 139 (D): N 116.024 116.024 117.133 -1.109 RESID 139 (D): HA 4.116 4.116 4.293 -0.177 RESID 139 (D): C 179.067 179.067 177.654 1.413 RESID 139 (D): CA 57.491 57.491 57.204 0.287 RESID 139 (D): H 8.976 8.976 8.679 0.297 RESID 140 (E): N 118.087 118.087 120.039 -1.952 RESID 140 (E): HA 3.826 3.826 3.985 -0.159 RESID 140 (E): C 178.692 178.692 178.032 0.660 RESID 140 (E): CA 60.600 60.600 58.563 2.037 RESID 140 (E): H 7.540 7.540 8.114 -0.574 RESID 141 (F): N 119.608 119.608 120.159 -0.551 RESID 141 (F): HA 3.788 3.788 4.454 -0.666 RESID 141 (F): C 176.881 176.881 178.077 -1.196 RESID 141 (F): CA 62.703 62.703 61.706 0.997 RESID 141 (F): H 8.032 8.032 7.463 0.569 RESID 142 (Q): N 118.759 118.759 120.032 -1.273 RESID 142 (Q): HA 4.021 4.021 4.071 -0.050 RESID 142 (Q): C 177.945 177.945 178.101 -0.156 RESID 142 (Q): CA 58.779 58.779 59.136 -0.357 RESID 142 (Q): H 8.223 8.223 8.740 -0.517 RESID 143 (H): N 120.774 120.774 119.831 0.943 RESID 143 (H): HA 3.978 3.978 4.404 -0.426 RESID 143 (H): C 177.147 177.147 177.216 -0.069 RESID 143 (H): CA 59.367 59.367 59.455 -0.088 RESID 143 (H): H 7.924 7.924 7.830 0.094 RESID 144 (C): N 117.600 117.600 119.363 -1.763 RESID 144 (C): HA 3.838 3.838 3.622 0.216 RESID 144 (C): C 176.233 176.233 176.587 -0.354 RESID 144 (C): CA 62.852 62.852 63.237 -0.385 RESID 144 (C): H 7.892 7.892 8.151 -0.259 RESID 145 (W): N 120.806 120.806 121.569 -0.763 RESID 145 (W): HA 3.269 3.269 3.764 -0.495 RESID 145 (W): C 177.085 177.085 177.403 -0.318 RESID 145 (W): CA 59.453 59.453 61.496 -2.043 RESID 145 (W): H 8.201 8.201 8.772 -0.571 RESID 146 (S): N 111.555 111.555 114.469 -2.914 RESID 146 (S): C 176.199 176.199 176.441 -0.242 RESID 146 (S): CA 60.827 60.827 61.727 -0.900 RESID 146 (S): H 8.032 8.032 8.348 -0.316 RESID 147 (K): N 115.563 115.563 120.927 -5.364 RESID 147 (K): HA 3.974 3.974 4.412 -0.438 RESID 147 (K): C 177.448 177.448 178.993 -1.545 RESID 147 (K): CA 55.464 55.464 58.068 -2.604 RESID 147 (K): H 7.684 7.684 7.564 0.120 RESID 148 (F): N 113.648 113.648 117.324 -3.676 RESID 148 (F): HA 4.477 4.477 4.242 0.235 RESID 148 (F): C 174.293 174.293 177.134 -2.841 RESID 148 (F): CA 58.180 58.180 59.361 -1.181 RESID 148 (F): H 8.134 8.134 8.142 -0.008 RESID 149 (V): N 119.139 119.139 115.160 3.979 RESID 149 (V): HA 4.109 4.109 3.521 0.588 RESID 149 (V): C 175.690 175.690 176.887 -1.197 RESID 149 (V): CA 60.309 60.309 63.481 -3.172 RESID 149 (V): H 6.787 6.787 7.393 -0.606 RESID 150 (Y): N 129.042 129.042 117.649 11.393 RESID 150 (Y): HA 4.564 4.564 4.065 0.499 RESID 150 (Y): C 173.826 173.826 176.167 -2.341 RESID 150 (Y): CA 55.580 55.580 60.758 -5.178 RESID 150 (Y): H 8.552 8.552 8.501 0.051 RESID 151 (S): N 119.931 119.931 116.802 3.129 RESID 151 (S): HA 4.585 4.585 4.094 0.491 RESID 151 (S): C 176.209 176.209 174.284 1.925 RESID 151 (S): CA 57.497 57.497 59.007 -1.510 RESID 151 (S): H 7.787 7.787 8.351 -0.564 RESID 152 (Q): N 120.381 120.381 116.947 3.434 RESID 152 (Q): HA 3.715 3.715 4.121 -0.406 RESID 152 (Q): C 175.787 175.787 175.661 0.126 RESID 152 (Q): CA 56.476 56.476 57.042 -0.566 RESID 152 (Q): H 8.386 8.386 8.664 -0.278 RESID 153 (G): N 106.086 106.086 103.535 2.551 RESID 153 (G): C 174.309 174.309 174.211 0.098 RESID 153 (G): CA 44.902 44.902 45.038 -0.135 RESID 153 (G): H 8.047 8.047 7.672 0.375 RESID 154 (A): N 125.790 125.790 123.547 2.243 RESID 154 (A): HA 4.582 4.582 4.637 -0.055 RESID 154 (A): C 176.022 176.022 175.582 0.440 RESID 154 (A): CA 49.894 49.894 49.510 0.384 RESID 154 (A): H 7.562 7.562 7.713 -0.151 RESID 155 (P): C 175.578 175.578 175.253 0.325 RESID 155 (P): CA 61.661 61.661 62.414 -0.753 RESID 156 (F): N 121.116 121.116 125.314 -4.198 RESID 156 (F): HA 2.346 2.346 3.947 -1.601 RESID 156 (F): C 174.254 174.254 174.029 0.225 RESID 156 (F): CA 56.414 56.414 57.570 -1.156 RESID 156 (F): H 8.288 8.288 7.921 0.367 RESID 157 (Q): N 129.600 129.600 125.963 3.637 RESID 157 (Q): HA 4.306 4.306 4.761 -0.455 RESID 157 (Q): C 171.628 171.628 173.416 -1.788 RESID 157 (Q): CA 50.515 50.515 51.847 -1.333 RESID 157 (Q): H 7.205 7.205 7.684 -0.479 RESID 158 (P): C 175.224 175.224 175.451 -0.227 RESID 158 (P): CA 61.723 61.723 62.425 -0.702 RESID 159 (W): N 117.795 117.795 123.386 -5.591 RESID 159 (W): HA 4.698 4.698 4.788 -0.090 RESID 159 (W): C 175.906 175.906 176.821 -0.915 RESID 159 (W): CA 54.528 54.528 56.993 -2.465 RESID 159 (W): H 5.628 5.628 7.201 -1.573 RESID 160 (D): N 122.363 122.363 123.136 -0.773 RESID 160 (D): HA 4.323 4.323 4.618 -0.295 RESID 160 (D): C 177.598 177.598 176.439 1.159 RESID 160 (D): CA 55.395 55.395 54.551 0.844 RESID 160 (D): H 8.766 8.766 8.631 0.135 RESID 161 (G): N 111.982 111.982 107.251 4.731 RESID 161 (G): C 173.833 173.833 174.928 -1.095 RESID 161 (G): CA 45.382 45.382 45.024 0.358 RESID 161 (G): H 8.887 8.887 7.848 1.039 RESID 162 (L): N 121.971 121.971 121.941 0.030 RESID 162 (L): HA 4.272 4.272 4.216 0.056 RESID 162 (L): C 179.345 179.345 177.380 1.965 RESID 162 (L): CA 60.554 60.554 57.987 2.567 RESID 162 (L): H 7.078 7.078 8.229 -1.151 RESID 163 (D): N 118.366 118.366 116.101 2.265 RESID 163 (D): HA 4.459 4.459 4.424 0.035 RESID 163 (D): C 178.182 178.182 178.400 -0.218 RESID 163 (D): CA 57.108 57.108 57.263 -0.155 RESID 163 (D): H 8.679 8.679 8.677 0.002 RESID 164 (E): N 121.998 121.998 120.055 1.943 RESID 164 (E): HA 3.935 3.935 4.259 -0.324 RESID 164 (E): C 180.355 180.355 178.842 1.513 RESID 164 (E): CA 59.614 59.614 59.172 0.442 RESID 164 (E): H 8.374 8.374 8.535 -0.161 RESID 165 (H): N 120.268 120.268 118.461 1.807 RESID 165 (H): HA 4.602 4.602 4.541 0.061 RESID 165 (H): C 178.924 178.924 177.576 1.348 RESID 165 (H): CA 59.393 59.393 58.495 0.898 RESID 165 (H): H 8.707 8.707 8.392 0.315 RESID 166 (S): N 118.252 118.252 116.169 2.083 RESID 166 (S): HA 4.400 4.400 4.301 0.099 RESID 166 (S): C 177.421 177.421 176.680 0.741 RESID 166 (S): CA 63.202 63.202 61.876 1.326 RESID 166 (S): H 8.649 8.649 8.477 0.172 RESID 167 (Q): N 121.647 121.647 119.644 2.003 RESID 167 (Q): HA 4.176 4.176 4.188 -0.012 RESID 167 (Q): C 179.643 179.643 178.086 1.557 RESID 167 (Q): CA 58.782 58.782 58.193 0.589 RESID 167 (Q): H 8.645 8.645 7.977 0.668 RESID 168 (A): N 124.242 124.242 123.153 1.089 RESID 168 (A): HA 4.249 4.249 4.136 0.113 RESID 168 (A): C 181.949 181.949 179.565 2.384 RESID 168 (A): CA 54.880 54.880 54.663 0.217 RESID 168 (A): H 8.092 8.092 7.614 0.478 RESID 169 (L): N 120.509 120.509 118.056 2.453 RESID 169 (L): HA 4.087 4.087 3.968 0.119 RESID 169 (L): C 179.159 179.159 178.775 0.384 RESID 169 (L): CA 57.603 57.603 56.986 0.617 RESID 169 (L): H 8.526 8.526 8.437 0.089 RESID 170 (S): N 117.410 117.410 115.022 2.388 RESID 170 (S): HA 4.128 4.128 4.117 0.011 RESID 170 (S): C 178.370 178.370 176.870 1.500 RESID 170 (S): CA 62.240 62.240 62.317 -0.077 RESID 170 (S): H 8.853 8.853 8.234 0.619 RESID 171 (G): N 111.058 111.058 108.616 2.442 RESID 171 (G): C 176.376 176.376 175.941 0.435 RESID 171 (G): CA 46.673 46.673 46.949 -0.276 RESID 171 (G): H 8.175 8.175 7.896 0.279 RESID 172 (R): N 123.131 123.131 120.849 2.282 RESID 172 (R): HA 4.191 4.191 4.225 -0.034 RESID 172 (R): C 178.807 178.807 178.489 0.318 RESID 172 (R): CA 58.189 58.189 57.325 0.864 RESID 172 (R): H 7.578 7.578 7.354 0.224 RESID 173 (L): N 120.594 120.594 120.343 0.251 RESID 173 (L): HA 3.992 3.992 4.192 -0.200 RESID 173 (L): C 178.396 178.396 178.332 0.064 RESID 173 (L): CA 57.461 57.461 58.182 -0.721 RESID 173 (L): H 8.813 8.813 7.834 0.979 RESID 174 (G): N 105.456 105.456 105.845 -0.389 RESID 174 (G): C 176.170 176.170 176.096 0.074 RESID 174 (G): CA 46.641 46.641 46.725 -0.084 RESID 174 (G): H 8.221 8.221 7.813 0.408 RESID 175 (E): N 120.171 120.171 121.931 -1.760 RESID 175 (E): HA 4.080 4.080 4.223 -0.143 RESID 175 (E): C 179.100 179.100 178.919 0.181 RESID 175 (E): CA 58.450 58.450 58.664 -0.214 RESID 175 (E): H 7.478 7.478 7.657 -0.179 RESID 176 (I): N 119.642 119.642 120.091 -0.449 RESID 176 (I): HA 3.680 3.680 3.867 -0.187 RESID 176 (I): C 177.560 177.560 178.318 -0.758 RESID 176 (I): CA 64.476 64.476 65.527 -1.051 RESID 176 (I): H 7.755 7.755 7.587 0.168 RESID 177 (L): N 116.019 116.019 118.823 -2.804 RESID 177 (L): HA 4.091 4.091 4.228 -0.137 RESID 177 (L): C 177.520 177.520 177.704 -0.184 RESID 177 (L): CA 55.252 55.252 57.372 -2.120 RESID 177 (L): H 8.067 8.067 7.455 0.612 RESID 178 (R): N 118.755 118.755 117.874 0.881 RESID 178 (R): HA 4.139 4.139 4.093 0.046 RESID 178 (R): C 175.953 175.953 177.135 -1.182 RESID 178 (R): CA 56.683 56.683 58.448 -1.765 RESID 178 (R): H 7.566 7.566 7.457 0.109 RESID 179 (H): N 120.648 120.648 118.751 1.897 RESID 179 (H): HA 4.612 4.612 4.672 -0.060 RESID 179 (H): C 174.365 174.365 174.400 -0.035 RESID 179 (H): CA 55.781 55.781 55.975 -0.194 RESID 179 (H): H 8.140 8.140 8.271 -0.131 N HA C CA CB H RESID 3 (P): ----- ----- 2.639 3.723 ----- ----- RESID 4 (D): -4.034 -0.153 1.110 1.547 ----- -0.237 RESID 5 (T): 2.581 -0.587 1.036 0.073 ----- -0.272 RESID 6 (F): 1.734 -0.853 -0.920 1.196 ----- 0.062 RESID 7 (S): 3.184 ----- 0.733 0.659 ----- 0.270 RESID 8 (Y): -0.515 -0.475 0.955 -0.590 ----- 0.338 RESID 9 (N): -3.072 -0.324 -1.392 2.053 ----- -0.860 RESID 10 (F): -0.111 -0.529 -3.452 -0.297 ----- 1.238 RESID 11 (N): -3.852 ----- 0.754 -0.451 ----- -1.501 RESID 12 (N): 1.559 -0.455 -0.164 -2.830 ----- -1.944 RESID 13 (R): -1.769 -0.888 1.085 1.623 ----- -0.320 RESID 14 (P): ----- ----- -0.303 0.609 ----- ----- RESID 15 (I): -3.559 0.564 -1.022 -3.356 ----- -0.441 RESID 16 (L): 10.484 -0.252 1.326 1.093 ----- 0.845 RESID 17 (S): 0.079 ----- -0.985 -1.339 ----- -0.410 RESID 18 (R): -0.955 -0.088 -0.095 -1.210 ----- 0.057 RESID 21 (T): ----- -0.101 ----- ----- ----- ----- RESID 22 (V): ----- -0.689 ----- -0.308 ----- ----- RESID 24 (L): ----- 0.347 -1.542 0.447 ----- ----- RESID 25 (C): 7.120 -0.370 -0.942 0.405 ----- 1.114 RESID 26 (Y): 0.823 0.729 -0.405 -0.349 ----- 0.666 RESID 27 (E): -2.596 ----- -0.761 -0.260 ----- 0.521 RESID 28 (V): -3.021 0.422 -1.168 -1.994 ----- 0.430 RESID 29 (K): 0.383 0.725 0.853 -0.340 ----- 0.124 RESID 30 (T): 6.795 0.548 -1.268 1.222 ----- 0.256 RESID 31 (K): 4.864 -0.177 -0.539 -1.849 ----- 0.302 RESID 32 (G): 2.268 ----- -1.410 1.587 ----- 0.054 RESID 33 (P): ----- ----- 0.351 0.088 ----- ----- RESID 34 (S): -0.463 -0.192 -0.833 0.259 ----- -0.103 RESID 35 (R): 1.893 0.076 -2.491 -2.164 ----- -0.544 RESID 37 (P): ----- ----- -1.564 -0.783 ----- ----- RESID 38 (L): 7.462 -0.318 0.075 1.022 ----- 0.817 RESID 39 (D): 2.002 -0.462 -1.360 -0.969 ----- -0.085 RESID 40 (A): 1.432 -0.074 0.840 -1.227 ----- -0.079 RESID 41 (K): -0.243 -0.382 0.793 0.331 ----- -0.379 RESID 42 (I): -1.093 0.148 -1.152 -1.033 ----- -0.127 RESID 43 (F): -1.962 -0.200 -0.123 -0.328 ----- -0.027 RESID 44 (R): 2.350 0.268 0.238 -0.120 ----- 0.935 RESID 45 (G): 3.406 ----- -2.238 0.751 ----- -0.223 RESID 46 (Q): -8.142 0.982 -0.051 -1.449 ----- -0.086 RESID 47 (V): -0.719 -0.205 -1.316 0.038 ----- 1.431 RESID 49 (S): ----- ----- -2.046 -2.382 ----- ----- RESID 50 (E): 2.158 ----- 0.248 -1.023 ----- 0.520 RESID 51 (D): 5.503 ----- 0.100 -0.546 ----- 0.811 RESID 52 (K): -5.874 -0.081 -1.055 -0.684 ----- -0.928 RESID 53 (Y): 5.748 0.074 0.590 -3.375 ----- 0.580 RESID 54 (H): 7.552 0.030 -0.641 -0.235 ----- 0.255 RESID 56 (E): ----- ----- 1.105 0.947 ----- ----- RESID 57 (M): -0.666 -0.163 2.582 -1.576 ----- -1.105 RESID 58 (R): 2.756 -0.317 1.844 -0.988 ----- -0.136 RESID 59 (F): 1.792 -0.684 0.062 2.404 ----- 1.447 RESID 60 (L): -0.286 -0.265 1.129 0.212 ----- 0.347 RESID 61 (S): 0.009 -0.040 0.528 -0.915 ----- -0.232 RESID 62 (L): 5.814 -0.624 -0.168 -0.695 ----- -0.070 RESID 63 (V): -2.388 -0.452 0.751 -1.417 ----- -0.325 RESID 64 (S): 1.476 ----- 0.722 0.396 ----- -0.039 RESID 65 (K): 2.768 -0.201 0.722 -0.022 ----- -0.709 RESID 66 (W): 0.095 -0.071 ----- -2.053 ----- 0.087 RESID 69 (H): ----- ----- 1.131 -0.280 ----- ----- RESID 70 (R): -0.608 -0.743 0.359 0.629 ----- -0.056 RESID 71 (D): -6.480 ----- -1.252 -2.614 ----- 0.002 RESID 72 (Q): 1.743 -0.009 -1.707 -2.280 ----- -1.124 RESID 73 (E): -0.284 ----- 1.211 0.276 ----- -0.165 RESID 74 (Y): -0.238 0.422 1.252 -0.616 ----- 0.907 RESID 75 (E): 1.344 -0.238 1.219 0.394 ----- 0.665 RESID 76 (V): 1.541 0.193 0.050 0.258 ----- 0.405 RESID 77 (T): 3.362 0.752 0.077 -0.531 ----- 1.184 RESID 78 (W): -1.833 0.892 0.196 -6.548 ----- 0.136 RESID 79 (Y): -3.545 0.662 ----- -1.320 ----- 0.096 RESID 80 (I): 1.263 1.666 ----- -16.823 ----- 1.094 RESID 86 (T): ----- 0.180 -0.938 -6.094 ----- ----- RESID 87 (K): 1.284 -0.076 0.662 -0.242 ----- -0.279 RESID 88 (C): 4.240 -0.130 1.803 3.379 ----- 1.036 RESID 89 (A): -2.952 -0.238 0.257 0.029 ----- 0.717 RESID 90 (R): 0.797 -0.057 0.775 0.110 ----- 0.406 RESID 91 (D): 1.524 -0.075 2.290 0.527 ----- 0.535 RESID 92 (M): 1.402 0.083 -0.506 -3.124 ----- 0.644 RESID 93 (A): 5.104 -0.163 0.134 0.254 ----- 0.151 RESID 94 (T): -0.172 -0.199 -0.144 -0.265 ----- 0.211 RESID 95 (F): -1.269 -0.078 2.020 0.367 ----- -0.073 RESID 96 (L): 0.796 0.359 1.130 -0.553 ----- 0.342 RESID 97 (Q): 0.471 0.005 -0.057 -0.440 ----- -0.294 RESID 98 (E): -2.828 0.044 -1.467 -0.790 ----- -0.728 RESID 99 (N): 3.686 0.340 -0.816 -1.685 ----- -0.530 RESID 100 (T): -0.964 0.629 -0.072 0.547 ----- 0.256 RESID 101 (H): ----- ----- 0.258 -1.483 ----- ----- RESID 102 (V): 4.476 -0.205 -1.050 1.605 ----- 0.053 RESID 103 (T): -1.885 -0.160 -0.553 -0.204 ----- -0.263 RESID 104 (L): 2.985 0.197 -0.722 -0.244 ----- 0.975 RESID 105 (T): 6.585 -0.266 -2.555 0.696 ----- -0.400 RESID 106 (I): 0.221 -0.145 -1.913 -2.703 ----- 0.955 RESID 107 (F): -0.915 -0.548 0.403 1.059 ----- -0.295 RESID 108 (V): -3.565 0.332 1.631 -2.678 ----- 0.581 RESID 109 (A): -2.020 -0.254 -1.172 2.237 ----- -0.287 RESID 110 (R): -10.362 0.043 -0.042 -0.130 ----- -1.082 RESID 111 (L): -3.705 -0.370 ----- -0.846 ----- -1.187 RESID 117 (P): ----- ----- 0.972 0.122 ----- ----- RESID 118 (D): 2.281 -0.151 0.757 0.546 ----- -0.285 RESID 119 (Y): 2.055 0.107 0.235 0.067 ----- 0.620 RESID 120 (Q): -0.819 -0.065 -0.498 -0.269 ----- -0.101 RESID 121 (E): -1.172 -0.085 0.221 -0.435 ----- 0.108 RESID 122 (A): 1.590 -0.194 0.655 0.333 ----- 0.432 RESID 123 (L): 1.067 -0.048 0.135 0.081 ----- 0.068 RESID 124 (R): 0.757 -0.100 1.335 1.851 ----- 0.243 RESID 125 (S): 1.713 -0.063 -0.117 -6.587 ----- 0.786 RESID 126 (L): 4.174 0.025 -0.531 -0.931 ----- 0.186 RESID 127 (A): 2.364 0.325 3.398 -0.459 ----- 0.212 RESID 128 (Q): 2.938 -0.044 0.696 0.051 ----- 0.802 RESID 129 (A): -0.409 -0.021 -0.676 -0.995 ----- 0.103 RESID 130 (G): 0.073 ----- 3.021 -0.591 ----- -0.147 RESID 131 (A): 2.586 -0.892 1.472 1.389 ----- -0.036 RESID 132 (T): 4.211 -0.256 -0.214 0.245 ----- -0.722 RESID 133 (I): 1.007 0.028 -1.063 -0.370 ----- 0.084 RESID 134 (K): -0.101 -0.119 0.144 0.262 ----- 0.451 RESID 135 (I): 0.223 0.464 0.144 -3.578 ----- -0.082 RESID 136 (M): 0.183 -0.865 -0.572 1.151 ----- -0.044 RESID 137 (N): 6.191 -0.230 -1.611 -1.451 ----- 0.951 RESID 138 (Y): 0.067 -0.683 -0.462 0.932 ----- 0.774 RESID 139 (D): -1.109 -0.177 1.413 0.287 ----- 0.297 RESID 140 (E): -1.952 -0.159 0.660 2.037 ----- -0.574 RESID 141 (F): -0.551 -0.666 -1.196 0.997 ----- 0.569 RESID 142 (Q): -1.273 -0.050 -0.156 -0.357 ----- -0.517 RESID 143 (H): 0.943 -0.426 -0.069 -0.088 ----- 0.094 RESID 144 (C): -1.763 0.216 -0.354 -0.385 ----- -0.259 RESID 145 (W): -0.763 -0.495 -0.318 -2.043 ----- -0.571 RESID 146 (S): -2.914 ----- -0.242 -0.900 ----- -0.316 RESID 147 (K): -5.364 -0.438 -1.545 -2.604 ----- 0.120 RESID 148 (F): -3.676 0.235 -2.841 -1.181 ----- -0.008 RESID 149 (V): 3.979 0.588 -1.197 -3.172 ----- -0.606 RESID 150 (Y): 11.393 0.499 -2.341 -5.178 ----- 0.051 RESID 151 (S): 3.129 0.491 1.925 -1.510 ----- -0.564 RESID 152 (Q): 3.434 -0.406 0.126 -0.566 ----- -0.278 RESID 153 (G): 2.551 ----- 0.098 -0.135 ----- 0.375 RESID 154 (A): 2.243 -0.055 0.440 0.384 ----- -0.151 RESID 155 (P): ----- ----- 0.325 -0.753 ----- ----- RESID 156 (F): -4.198 -1.601 0.225 -1.156 ----- 0.367 RESID 157 (Q): 3.637 -0.455 -1.788 -1.333 ----- -0.479 RESID 158 (P): ----- ----- -0.227 -0.702 ----- ----- RESID 159 (W): -5.591 -0.090 -0.915 -2.465 ----- -1.573 RESID 160 (D): -0.773 -0.295 1.159 0.844 ----- 0.135 RESID 161 (G): 4.731 ----- -1.095 0.358 ----- 1.039 RESID 162 (L): 0.030 0.056 1.965 2.567 ----- -1.151 RESID 163 (D): 2.265 0.035 -0.218 -0.155 ----- 0.002 RESID 164 (E): 1.943 -0.324 1.513 0.442 ----- -0.161 RESID 165 (H): 1.807 0.061 1.348 0.898 ----- 0.315 RESID 166 (S): 2.083 0.099 0.741 1.326 ----- 0.172 RESID 167 (Q): 2.003 -0.012 1.557 0.589 ----- 0.668 RESID 168 (A): 1.089 0.113 2.384 0.217 ----- 0.478 RESID 169 (L): 2.453 0.119 0.384 0.617 ----- 0.089 RESID 170 (S): 2.388 0.011 1.500 -0.077 ----- 0.619 RESID 171 (G): 2.442 ----- 0.435 -0.276 ----- 0.279 RESID 172 (R): 2.282 -0.034 0.318 0.864 ----- 0.224 RESID 173 (L): 0.251 -0.200 0.064 -0.721 ----- 0.979 RESID 174 (G): -0.389 ----- 0.074 -0.084 ----- 0.408 RESID 175 (E): -1.760 -0.143 0.181 -0.214 ----- -0.179 RESID 176 (I): -0.449 -0.187 -0.758 -1.051 ----- 0.168 RESID 177 (L): -2.804 -0.137 -0.184 -2.120 ----- 0.612 RESID 178 (R): 0.881 0.046 -1.182 -1.765 ----- 0.109 RESID 179 (H): 1.897 -0.060 -0.035 -0.194 ----- -0.131 DATA CS_STAT_INFO N RMS: 3.309 ppm Count: 145 Average Difference: -0.737 +/- 3.237 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 141 Average Difference: 0.049 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 154 Average Difference: -0.023 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 2.100 ppm Count: 159 Average Difference: 0.528 +/- 2.039 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 145 Average Difference: -0.083 +/- 0.594 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.241 123.241 121.878 1.363 RESID 2 (D): C 174.657 174.657 174.566 0.091 RESID 2 (D): CA 52.100 52.100 52.989 -0.889 RESID 2 (D): H 8.114 8.114 8.358 -0.244 RESID 3 (P): C 178.464 178.464 175.833 2.631 RESID 3 (P): CA 66.499 66.499 63.388 3.111 RESID 4 (D): N 118.258 118.258 123.501 -5.243 RESID 4 (D): HA 4.448 4.448 4.717 -0.269 RESID 4 (D): C 178.808 178.808 177.361 1.447 RESID 4 (D): CA 57.247 57.247 56.002 1.245 RESID 4 (D): H 8.509 8.509 8.695 -0.186 RESID 5 (T): N 119.780 119.780 115.365 4.415 RESID 5 (T): HA 3.859 3.859 4.522 -0.663 RESID 5 (T): C 177.699 177.699 175.740 1.959 RESID 5 (T): CA 66.182 66.182 65.175 1.007 RESID 5 (T): H 8.150 8.150 8.636 -0.486 RESID 6 (F): N 124.329 124.329 122.189 2.140 RESID 6 (F): HA 4.204 4.204 4.745 -0.541 RESID 6 (F): C 176.665 176.665 176.486 0.179 RESID 6 (F): CA 61.800 61.800 61.177 0.623 RESID 6 (F): H 8.297 8.297 8.575 -0.278 RESID 7 (S): N 116.185 116.185 113.596 2.589 RESID 7 (S): C 176.138 176.138 175.305 0.833 RESID 7 (S): CA 61.480 61.480 60.537 0.943 RESID 7 (S): H 8.752 8.752 8.550 0.202 RESID 8 (Y): N 118.689 118.689 119.109 -0.420 RESID 8 (Y): HA 4.047 4.047 4.316 -0.269 RESID 8 (Y): C 177.077 177.077 175.903 1.174 RESID 8 (Y): CA 60.282 60.282 60.876 -0.594 RESID 8 (Y): H 7.967 7.967 7.593 0.374 RESID 9 (N): N 113.034 113.034 114.330 -1.296 RESID 9 (N): HA 4.230 4.230 4.504 -0.274 RESID 9 (N): C 175.101 175.101 176.157 -1.056 RESID 9 (N): CA 56.087 56.087 53.545 2.542 RESID 9 (N): H 7.577 7.577 7.665 -0.088 RESID 10 (F): N 117.719 117.719 119.183 -1.464 RESID 10 (F): HA 3.876 3.876 4.263 -0.387 RESID 10 (F): C 171.880 171.880 175.648 -3.768 RESID 10 (F): CA 58.762 58.762 59.175 -0.413 RESID 10 (F): H 8.655 8.655 7.566 1.089 RESID 11 (N): N 114.885 114.885 117.894 -3.009 RESID 11 (N): C 174.730 174.730 174.175 0.555 RESID 11 (N): CA 53.439 53.439 53.718 -0.279 RESID 11 (N): H 6.097 6.097 7.554 -1.457 RESID 12 (N): N 121.039 121.039 116.904 4.135 RESID 12 (N): HA 4.365 4.365 4.767 -0.402 RESID 12 (N): C 174.578 174.578 174.629 -0.051 RESID 12 (N): CA 51.417 51.417 53.657 -2.240 RESID 12 (N): H 6.688 6.688 8.954 -2.266 RESID 13 (R): N 119.646 119.646 117.840 1.806 RESID 13 (R): HA 3.588 3.588 4.532 -0.944 RESID 13 (R): C 175.049 175.049 173.476 1.573 RESID 13 (R): CA 54.330 54.330 52.344 1.986 RESID 13 (R): H 7.589 7.589 7.815 -0.226 RESID 14 (P): C 176.477 176.477 175.681 0.796 RESID 14 (P): CA 63.180 63.180 62.242 0.938 RESID 15 (I): N 120.304 120.304 122.282 -1.978 RESID 15 (I): HA 4.283 4.283 3.801 0.482 RESID 15 (I): C 175.956 175.956 177.076 -1.120 RESID 15 (I): CA 60.026 60.026 62.449 -2.423 RESID 15 (I): H 7.827 7.827 7.720 0.107 RESID 16 (L): N 124.585 124.585 121.317 3.268 RESID 16 (L): HA 4.301 4.301 4.351 -0.050 RESID 16 (L): C 177.213 177.213 176.087 1.126 RESID 16 (L): CA 55.089 55.089 54.277 0.812 RESID 16 (L): H 8.283 8.283 7.977 0.306 RESID 17 (S): N 115.176 115.176 115.609 -0.433 RESID 17 (S): C 173.733 173.733 173.409 0.324 RESID 17 (S): CA 57.371 57.371 59.600 -2.229 RESID 17 (S): H 7.782 7.782 7.818 -0.036 RESID 18 (R): N 122.072 122.072 117.929 4.143 RESID 18 (R): HA 4.204 4.204 4.305 -0.101 RESID 18 (R): C 176.524 176.524 174.987 1.537 RESID 18 (R): CA 55.944 55.944 55.984 -0.040 RESID 18 (R): H 8.318 8.318 8.411 -0.093 RESID 21 (T): HA 4.574 4.574 4.386 0.188 RESID 22 (V): HA 4.030 4.030 4.101 -0.071 RESID 22 (V): CA 61.772 61.772 60.576 1.196 RESID 24 (L): HA 5.079 5.079 5.317 -0.238 RESID 24 (L): C 174.326 174.326 176.456 -2.130 RESID 24 (L): CA 54.203 54.203 53.886 0.317 RESID 25 (C): N 126.908 126.908 122.361 4.547 RESID 25 (C): HA 4.699 4.699 5.307 -0.608 RESID 25 (C): C 173.285 173.285 174.556 -1.271 RESID 25 (C): CA 57.086 57.086 58.358 -1.272 RESID 25 (C): H 9.325 9.325 8.579 0.746 RESID 26 (Y): N 120.745 120.745 122.670 -1.925 RESID 26 (Y): HA 6.300 6.300 5.866 0.434 RESID 26 (Y): C 173.449 173.449 174.450 -1.001 RESID 26 (Y): CA 54.582 54.582 54.838 -0.256 RESID 26 (Y): H 9.039 9.039 8.880 0.159 RESID 27 (E): N 118.222 118.222 121.556 -3.334 RESID 27 (E): C 175.348 175.348 175.968 -0.620 RESID 27 (E): CA 54.548 54.548 55.114 -0.566 RESID 27 (E): H 9.358 9.358 8.833 0.525 RESID 28 (V): N 124.182 124.182 126.760 -2.578 RESID 28 (V): HA 4.914 4.914 4.528 0.386 RESID 28 (V): C 174.085 174.085 175.206 -1.121 RESID 28 (V): CA 61.231 61.231 63.236 -2.005 RESID 28 (V): H 9.479 9.479 9.415 0.064 RESID 29 (K): N 127.566 127.566 125.818 1.748 RESID 29 (K): HA 5.391 5.391 5.130 0.261 RESID 29 (K): C 175.631 175.631 175.100 0.531 RESID 29 (K): CA 54.136 54.136 53.225 0.911 RESID 29 (K): H 9.151 9.151 8.695 0.456 RESID 30 (T): N 118.721 118.721 113.042 5.679 RESID 30 (T): HA 4.617 4.617 4.423 0.194 RESID 30 (T): C 173.948 173.948 174.627 -0.679 RESID 30 (T): CA 61.228 61.228 60.408 0.820 RESID 30 (T): H 8.615 8.615 8.136 0.479 RESID 31 (K): N 125.634 125.634 123.586 2.048 RESID 31 (K): HA 3.868 3.868 4.432 -0.564 RESID 31 (K): C 176.799 176.799 177.680 -0.881 RESID 31 (K): CA 56.250 56.250 56.479 -0.229 RESID 31 (K): H 8.400 8.400 8.490 -0.090 RESID 32 (G): N 111.069 111.069 110.854 0.215 RESID 32 (G): C 171.007 171.007 172.958 -1.951 RESID 32 (G): CA 44.006 44.006 43.267 0.739 RESID 32 (G): H 8.170 8.170 8.009 0.161 RESID 33 (P): C 176.964 176.964 176.311 0.653 RESID 33 (P): CA 62.675 62.675 62.203 0.472 RESID 34 (S): N 117.301 117.301 115.685 1.616 RESID 34 (S): HA 4.372 4.372 4.532 -0.160 RESID 34 (S): C 173.728 173.728 175.663 -1.935 RESID 34 (S): CA 57.933 57.933 57.085 0.848 RESID 34 (S): H 8.383 8.383 8.361 0.022 RESID 35 (R): N 123.829 123.829 120.909 2.920 RESID 35 (R): HA 4.572 4.572 4.362 0.210 RESID 35 (R): C 173.256 173.256 175.438 -2.182 RESID 35 (R): CA 53.217 53.217 57.072 -3.855 RESID 35 (R): H 8.153 8.153 8.538 -0.385 RESID 37 (P): C 176.060 176.060 176.914 -0.854 RESID 37 (P): CA 63.234 63.234 62.960 0.274 RESID 38 (L): N 126.508 126.508 122.792 3.716 RESID 38 (L): HA 4.139 4.139 4.474 -0.335 RESID 38 (L): C 176.490 176.490 177.443 -0.953 RESID 38 (L): CA 55.202 55.202 55.624 -0.422 RESID 38 (L): H 8.347 8.347 8.303 0.044 RESID 39 (D): N 120.060 120.060 117.533 2.527 RESID 39 (D): HA 4.371 4.371 4.616 -0.245 RESID 39 (D): C 175.525 175.525 175.284 0.241 RESID 39 (D): CA 53.948 53.948 54.491 -0.543 RESID 39 (D): H 8.299 8.299 8.731 -0.432 RESID 40 (A): N 123.020 123.020 123.004 0.016 RESID 40 (A): HA 4.366 4.366 4.434 -0.068 RESID 40 (A): C 177.243 177.243 176.341 0.902 RESID 40 (A): CA 51.583 51.583 51.590 -0.007 RESID 40 (A): H 7.972 7.972 8.095 -0.123 RESID 41 (K): N 120.582 120.582 115.625 4.957 RESID 41 (K): HA 4.350 4.350 4.102 0.248 RESID 41 (K): C 175.874 175.874 175.090 0.784 RESID 41 (K): CA 56.520 56.520 57.322 -0.802 RESID 41 (K): H 8.286 8.286 8.333 -0.047 RESID 42 (I): N 119.815 119.815 117.678 2.137 RESID 42 (I): HA 4.878 4.878 4.932 -0.054 RESID 42 (I): C 174.828 174.828 175.251 -0.423 RESID 42 (I): CA 59.878 59.878 59.907 -0.029 RESID 42 (I): H 7.830 7.830 7.490 0.340 RESID 43 (F): N 126.131 126.131 129.038 -2.907 RESID 43 (F): HA 4.885 4.885 4.905 -0.020 RESID 43 (F): C 173.801 173.801 173.721 0.080 RESID 43 (F): CA 56.273 56.273 56.603 -0.330 RESID 43 (F): H 8.780 8.780 8.841 -0.061 RESID 44 (R): N 122.879 122.879 126.366 -3.487 RESID 44 (R): HA 5.506 5.506 5.237 0.269 RESID 44 (R): C 175.196 175.196 175.627 -0.431 RESID 44 (R): CA 54.267 54.267 54.478 -0.211 RESID 44 (R): H 8.368 8.368 8.091 0.277 RESID 45 (G): N 108.917 108.917 110.534 -1.617 RESID 45 (G): C 169.838 169.838 172.030 -2.192 RESID 45 (G): CA 44.841 44.841 43.738 1.103 RESID 45 (G): H 7.714 7.714 8.254 -0.540 RESID 46 (Q): N 113.774 113.774 116.651 -2.877 RESID 46 (Q): HA 5.607 5.607 5.028 0.579 RESID 46 (Q): C 174.884 174.884 174.653 0.231 RESID 46 (Q): CA 53.906 53.906 54.711 -0.805 RESID 46 (Q): H 8.411 8.411 8.551 -0.140 RESID 47 (V): N 120.282 120.282 120.678 -0.396 RESID 47 (V): HA 4.375 4.375 4.227 0.148 RESID 47 (V): C 172.005 172.005 175.307 -3.302 RESID 47 (V): CA 59.977 59.977 62.036 -2.059 RESID 47 (V): H 9.499 9.499 8.526 0.973 RESID 49 (S): C 173.486 173.486 173.705 -0.219 RESID 49 (S): CA 57.077 57.077 58.186 -1.109 RESID 50 (E): N 123.998 123.998 126.586 -2.588 RESID 50 (E): C 175.276 175.276 175.770 -0.494 RESID 50 (E): CA 54.505 54.505 55.900 -1.395 RESID 50 (E): H 8.748 8.748 9.125 -0.377 RESID 51 (D): N 123.737 123.737 119.580 4.157 RESID 51 (D): C 176.320 176.320 177.173 -0.853 RESID 51 (D): CA 52.910 52.910 54.992 -2.082 RESID 51 (D): H 8.479 8.479 8.289 0.190 RESID 52 (K): N 114.578 114.578 119.549 -4.971 RESID 52 (K): HA 4.132 4.132 4.155 -0.023 RESID 52 (K): C 175.538 175.538 176.793 -1.255 RESID 52 (K): CA 57.089 57.089 57.568 -0.479 RESID 52 (K): H 7.677 7.677 7.814 -0.137 RESID 53 (Y): N 124.836 124.836 117.576 7.260 RESID 53 (Y): HA 4.770 4.770 4.707 0.063 RESID 53 (Y): C 175.498 175.498 175.722 -0.224 RESID 53 (Y): CA 53.507 53.507 56.833 -3.326 RESID 53 (Y): H 8.490 8.490 8.183 0.307 RESID 54 (H): N 128.974 128.974 124.836 4.138 RESID 54 (H): HA 4.756 4.756 4.927 -0.171 RESID 54 (H): C 174.123 174.123 173.952 0.171 RESID 54 (H): CA 53.734 53.734 58.762 -5.028 RESID 54 (H): H 8.622 8.622 9.063 -0.441 RESID 56 (E): C 178.356 178.356 176.760 1.596 RESID 56 (E): CA 60.597 60.597 55.633 4.964 RESID 57 (M): N 113.971 113.971 118.355 -4.384 RESID 57 (M): HA 4.433 4.433 4.198 0.235 RESID 57 (M): C 180.454 180.454 177.620 2.834 RESID 57 (M): CA 55.453 55.453 57.099 -1.646 RESID 57 (M): H 6.807 6.807 7.562 -0.755 RESID 58 (R): N 123.367 123.367 119.481 3.886 RESID 58 (R): HA 3.764 3.764 4.045 -0.281 RESID 58 (R): C 179.588 179.588 177.683 1.905 RESID 58 (R): CA 58.505 58.505 59.231 -0.726 RESID 58 (R): H 7.658 7.658 8.069 -0.411 RESID 59 (F): N 121.256 121.256 119.616 1.640 RESID 59 (F): HA 3.558 3.558 4.074 -0.516 RESID 59 (F): C 175.915 175.915 176.236 -0.321 RESID 59 (F): CA 61.355 61.355 59.748 1.607 RESID 59 (F): H 8.925 8.925 7.453 1.472 RESID 60 (L): N 118.280 118.280 118.526 -0.246 RESID 60 (L): HA 3.472 3.472 4.003 -0.531 RESID 60 (L): C 179.572 179.572 178.699 0.873 RESID 60 (L): CA 57.365 57.365 58.001 -0.636 RESID 60 (L): H 7.587 7.587 7.994 -0.407 RESID 61 (S): N 115.099 115.099 115.627 -0.528 RESID 61 (S): HA 4.053 4.053 4.084 -0.031 RESID 61 (S): C 176.822 176.822 176.525 0.297 RESID 61 (S): CA 60.923 60.923 61.507 -0.584 RESID 61 (S): H 7.479 7.479 7.649 -0.170 RESID 62 (L): N 123.881 123.881 118.451 5.430 RESID 62 (L): HA 3.394 3.394 3.962 -0.568 RESID 62 (L): C 177.319 177.319 177.320 -0.001 RESID 62 (L): CA 56.877 56.877 57.654 -0.777 RESID 62 (L): H 7.302 7.302 7.244 0.058 RESID 63 (V): N 115.745 115.745 118.609 -2.864 RESID 63 (V): HA 2.679 2.679 3.167 -0.488 RESID 63 (V): C 178.913 178.913 177.060 1.853 RESID 63 (V): CA 64.567 64.567 65.170 -0.603 RESID 63 (V): H 7.039 7.039 7.060 -0.021 RESID 64 (S): N 114.324 114.324 113.008 1.316 RESID 64 (S): C 176.376 176.376 175.916 0.460 RESID 64 (S): CA 60.925 60.925 60.820 0.105 RESID 64 (S): H 7.205 7.205 7.384 -0.179 RESID 65 (K): N 121.823 121.823 118.855 2.968 RESID 65 (K): HA 4.075 4.075 4.309 -0.234 RESID 65 (K): C 178.346 178.346 176.935 1.411 RESID 65 (K): CA 57.294 57.294 56.621 0.673 RESID 65 (K): H 7.294 7.294 7.808 -0.514 RESID 66 (W): N 120.291 120.291 121.002 -0.711 RESID 66 (W): HA 4.474 4.474 4.545 -0.070 RESID 66 (W): CA 56.009 56.009 56.195 -0.186 RESID 66 (W): H 7.834 7.834 7.619 0.215 RESID 69 (H): C 176.475 176.475 174.490 1.985 RESID 69 (H): CA 56.029 56.029 56.209 -0.180 RESID 70 (R): N 121.733 121.733 125.898 -4.165 RESID 70 (R): HA 3.497 3.497 4.308 -0.811 RESID 70 (R): C 175.806 175.806 176.051 -0.245 RESID 70 (R): CA 57.342 57.342 56.760 0.582 RESID 70 (R): H 8.527 8.527 8.365 0.162 RESID 71 (D): N 116.800 116.800 125.021 -8.221 RESID 71 (D): C 175.213 175.213 176.764 -1.551 RESID 71 (D): CA 53.027 53.027 56.804 -3.777 RESID 71 (D): H 8.599 8.599 9.033 -0.434 RESID 72 (Q): N 119.761 119.761 117.424 2.337 RESID 72 (Q): HA 4.522 4.522 4.562 -0.040 RESID 72 (Q): C 172.972 172.972 174.916 -1.944 RESID 72 (Q): CA 53.807 53.807 56.172 -2.365 RESID 72 (Q): H 7.629 7.629 8.330 -0.701 RESID 73 (E): N 117.994 117.994 117.990 0.004 RESID 73 (E): C 176.011 176.011 175.010 1.001 RESID 73 (E): CA 54.896 54.896 55.510 -0.614 RESID 73 (E): H 7.984 7.984 8.003 -0.019 RESID 74 (Y): N 120.098 120.098 120.567 -0.469 RESID 74 (Y): HA 5.123 5.123 4.858 0.265 RESID 74 (Y): C 174.675 174.675 173.885 0.790 RESID 74 (Y): CA 56.742 56.742 57.174 -0.432 RESID 74 (Y): H 8.860 8.860 8.788 0.072 RESID 75 (E): N 123.539 123.539 122.286 1.253 RESID 75 (E): HA 4.893 4.893 5.204 -0.311 RESID 75 (E): C 175.614 175.614 174.667 0.947 RESID 75 (E): CA 54.571 54.571 54.351 0.220 RESID 75 (E): H 9.321 9.321 8.761 0.560 RESID 76 (V): N 128.647 128.647 127.187 1.460 RESID 76 (V): HA 5.186 5.186 5.093 0.093 RESID 76 (V): C 175.004 175.004 175.036 -0.032 RESID 76 (V): CA 60.376 60.376 59.991 0.385 RESID 76 (V): H 9.399 9.399 8.955 0.444 RESID 77 (T): N 126.297 126.297 122.791 3.506 RESID 77 (T): HA 5.223 5.223 4.529 0.694 RESID 77 (T): C 173.353 173.353 173.413 -0.060 RESID 77 (T): CA 61.442 61.442 62.175 -0.733 RESID 77 (T): H 9.597 9.597 8.414 1.183 RESID 78 (W): N 125.914 125.914 127.497 -1.583 RESID 78 (W): HA 5.670 5.670 4.820 0.850 RESID 78 (W): C 174.723 174.723 174.410 0.313 RESID 78 (W): CA 48.205 48.205 54.882 -6.677 RESID 78 (W): H 9.173 9.173 9.109 0.064 RESID 79 (Y): N 120.962 120.962 124.707 -3.745 RESID 79 (Y): HA 5.317 5.317 4.750 0.567 RESID 79 (Y): CA 56.699 56.699 58.193 -1.494 RESID 79 (Y): H 9.322 9.322 9.225 0.097 RESID 80 (I): N 125.201 125.201 122.592 2.609 RESID 80 (I): HA 5.929 5.929 4.400 1.529 RESID 80 (I): CA 43.836 43.836 60.031 -16.195 RESID 80 (I): H 9.634 9.634 8.459 1.175 RESID 86 (T): HA 3.629 3.629 4.171 -0.542 RESID 86 (T): C 175.273 175.273 176.254 -0.981 RESID 86 (T): CA 60.845 60.845 65.786 -4.941 RESID 87 (K): N 121.904 121.904 121.771 0.133 RESID 87 (K): HA 3.943 3.943 4.365 -0.422 RESID 87 (K): C 178.969 178.969 178.832 0.137 RESID 87 (K): CA 59.326 59.326 58.903 0.423 RESID 87 (K): H 7.728 7.728 8.348 -0.620 RESID 88 (C): N 121.877 121.877 119.076 2.801 RESID 88 (C): HA 3.934 3.934 4.597 -0.663 RESID 88 (C): C 178.168 178.168 177.308 0.860 RESID 88 (C): CA 65.201 65.201 62.306 2.896 RESID 88 (C): H 8.717 8.717 8.248 0.469 RESID 89 (A): N 120.872 120.872 123.573 -2.701 RESID 89 (A): HA 3.889 3.889 4.192 -0.303 RESID 89 (A): C 179.782 179.782 179.366 0.416 RESID 89 (A): CA 55.300 55.300 55.134 0.166 RESID 89 (A): H 9.009 9.009 8.306 0.703 RESID 90 (R): N 117.797 117.797 117.039 0.758 RESID 90 (R): HA 3.985 3.985 4.072 -0.087 RESID 90 (R): C 179.333 179.333 178.211 1.122 RESID 90 (R): CA 59.353 59.353 59.090 0.263 RESID 90 (R): H 7.912 7.912 7.582 0.330 RESID 91 (D): N 121.892 121.892 120.084 1.808 RESID 91 (D): HA 4.475 4.475 4.468 0.007 RESID 91 (D): C 180.593 180.593 177.952 2.641 RESID 91 (D): CA 57.329 57.329 56.967 0.362 RESID 91 (D): H 8.413 8.413 8.380 0.033 RESID 92 (M): N 121.165 121.165 118.681 2.484 RESID 92 (M): HA 4.453 4.453 4.243 0.210 RESID 92 (M): C 177.594 177.594 177.817 -0.223 RESID 92 (M): CA 56.255 56.255 59.462 -3.208 RESID 92 (M): H 8.986 8.986 7.762 1.224 RESID 93 (A): N 124.315 124.315 120.378 3.937 RESID 93 (A): HA 3.818 3.818 3.986 -0.168 RESID 93 (A): C 179.351 179.351 179.677 -0.326 RESID 93 (A): CA 55.459 55.459 55.047 0.411 RESID 93 (A): H 8.090 8.090 7.862 0.228 RESID 94 (T): N 115.375 115.375 116.076 -0.701 RESID 94 (T): HA 3.854 3.854 4.072 -0.218 RESID 94 (T): C 175.971 175.971 176.312 -0.341 RESID 94 (T): CA 66.140 66.140 66.970 -0.830 RESID 94 (T): H 7.908 7.908 7.501 0.407 RESID 95 (F): N 121.559 121.559 123.310 -1.751 RESID 95 (F): HA 4.189 4.189 4.239 -0.050 RESID 95 (F): C 178.456 178.456 176.642 1.814 RESID 95 (F): CA 61.307 61.307 61.147 0.160 RESID 95 (F): H 7.845 7.845 8.063 -0.218 RESID 96 (L): N 120.614 120.614 119.739 0.875 RESID 96 (L): HA 3.751 3.751 3.422 0.329 RESID 96 (L): C 179.846 179.846 178.627 1.219 RESID 96 (L): CA 57.121 57.121 57.446 -0.325 RESID 96 (L): H 8.493 8.493 8.090 0.403 RESID 97 (Q): N 118.135 118.135 118.095 0.040 RESID 97 (Q): HA 4.072 4.072 4.050 0.022 RESID 97 (Q): C 177.940 177.940 178.066 -0.126 RESID 97 (Q): CA 57.989 57.989 58.482 -0.493 RESID 97 (Q): H 7.971 7.971 8.320 -0.349 RESID 98 (E): N 115.676 115.676 118.185 -2.509 RESID 98 (E): HA 4.222 4.222 4.166 0.056 RESID 98 (E): C 176.364 176.364 177.479 -1.115 RESID 98 (E): CA 56.465 56.465 57.792 -1.327 RESID 98 (E): H 7.473 7.473 7.960 -0.487 RESID 99 (N): N 121.312 121.312 117.129 4.183 RESID 99 (N): HA 4.986 4.986 4.622 0.364 RESID 99 (N): C 174.155 174.155 176.110 -1.955 RESID 99 (N): CA 51.958 51.958 55.030 -3.072 RESID 99 (N): H 7.520 7.520 7.530 -0.010 RESID 100 (T): N 111.032 111.032 111.256 -0.224 RESID 100 (T): HA 4.438 4.438 3.764 0.674 RESID 100 (T): C 174.600 174.600 174.561 0.039 RESID 100 (T): CA 63.613 63.613 65.399 -1.786 RESID 100 (T): H 7.985 7.985 8.350 -0.365 RESID 101 (H): C 173.419 173.419 174.426 -1.007 RESID 101 (H): CA 56.546 56.546 55.486 1.060 RESID 102 (V): N 123.373 123.373 120.332 3.041 RESID 102 (V): HA 4.643 4.643 5.071 -0.428 RESID 102 (V): C 174.248 174.248 174.940 -0.692 RESID 102 (V): CA 61.015 61.015 59.842 1.173 RESID 102 (V): H 7.561 7.561 7.310 0.251 RESID 103 (T): N 119.261 119.261 119.951 -0.690 RESID 103 (T): HA 4.702 4.702 4.990 -0.288 RESID 103 (T): C 173.198 173.198 173.545 -0.347 RESID 103 (T): CA 59.956 59.956 59.649 0.307 RESID 103 (T): H 8.370 8.370 8.629 -0.259 RESID 104 (L): N 128.085 128.085 125.118 2.967 RESID 104 (L): HA 5.123 5.123 4.793 0.330 RESID 104 (L): C 175.009 175.009 175.549 -0.540 RESID 104 (L): CA 53.231 53.231 53.430 -0.199 RESID 104 (L): H 9.373 9.373 8.600 0.773 RESID 105 (T): N 126.064 126.064 119.919 6.145 RESID 105 (T): HA 4.560 4.560 4.851 -0.291 RESID 105 (T): C 171.873 171.873 174.326 -2.453 RESID 105 (T): CA 61.546 61.546 60.916 0.630 RESID 105 (T): H 8.561 8.561 8.867 -0.306 RESID 106 (I): N 125.679 125.679 125.767 -0.088 RESID 106 (I): HA 4.207 4.207 4.374 -0.167 RESID 106 (I): C 172.536 172.536 174.466 -1.930 RESID 106 (I): CA 59.887 59.887 62.488 -2.601 RESID 106 (I): H 9.190 9.190 8.538 0.652 RESID 107 (F): N 126.337 126.337 127.228 -0.891 RESID 107 (F): HA 5.256 5.256 5.927 -0.671 RESID 107 (F): C 175.694 175.694 175.099 0.595 RESID 107 (F): CA 56.342 56.342 55.640 0.702 RESID 107 (F): H 9.135 9.135 9.336 -0.201 RESID 108 (V): N 118.789 118.789 120.791 -2.002 RESID 108 (V): HA 5.020 5.020 4.885 0.135 RESID 108 (V): C 176.539 176.539 173.942 2.597 RESID 108 (V): CA 58.498 58.498 59.187 -0.689 RESID 108 (V): H 8.936 8.936 8.137 0.799 RESID 109 (A): N 129.108 129.108 127.926 1.182 RESID 109 (A): HA 4.524 4.524 4.579 -0.055 RESID 109 (A): C 175.933 175.933 177.078 -1.145 RESID 109 (A): CA 55.038 55.038 51.251 3.787 RESID 109 (A): H 8.509 8.509 8.613 -0.104 RESID 110 (R): N 110.165 110.165 121.497 -11.332 RESID 110 (R): HA 4.505 4.505 4.361 0.144 RESID 110 (R): C 175.120 175.120 175.925 -0.805 RESID 110 (R): CA 54.555 54.555 57.459 -2.904 RESID 110 (R): H 6.677 6.677 7.663 -0.986 RESID 111 (L): N 119.767 119.767 122.301 -2.534 RESID 111 (L): HA 4.515 4.515 4.806 -0.291 RESID 111 (L): CA 53.198 53.198 54.302 -1.104 RESID 111 (L): H 7.031 7.031 8.301 -1.270 RESID 117 (P): C 178.666 178.666 175.381 3.285 RESID 117 (P): CA 64.996 64.996 63.386 1.610 RESID 118 (D): N 118.659 118.659 120.477 -1.818 RESID 118 (D): HA 4.434 4.434 4.844 -0.410 RESID 118 (D): C 178.263 178.263 176.687 1.576 RESID 118 (D): CA 56.740 56.740 55.413 1.327 RESID 118 (D): H 8.215 8.215 8.530 -0.315 RESID 119 (Y): N 122.818 122.818 121.996 0.822 RESID 119 (Y): HA 4.204 4.204 4.063 0.141 RESID 119 (Y): C 177.538 177.538 177.242 0.296 RESID 119 (Y): CA 60.942 60.942 62.386 -1.444 RESID 119 (Y): H 7.994 7.994 7.854 0.140 RESID 120 (Q): N 117.143 117.143 117.462 -0.319 RESID 120 (Q): HA 3.508 3.508 3.735 -0.227 RESID 120 (Q): C 177.702 177.702 178.229 -0.527 RESID 120 (Q): CA 58.986 58.986 59.994 -1.008 RESID 120 (Q): H 7.898 7.898 8.770 -0.872 RESID 121 (E): N 117.707 117.707 119.005 -1.298 RESID 121 (E): HA 3.891 3.891 4.013 -0.122 RESID 121 (E): C 178.815 178.815 178.442 0.373 RESID 121 (E): CA 58.603 58.603 58.625 -0.022 RESID 121 (E): H 7.829 7.829 8.300 -0.471 RESID 122 (A): N 123.710 123.710 122.652 1.058 RESID 122 (A): HA 3.900 3.900 4.095 -0.195 RESID 122 (A): C 180.296 180.296 179.534 0.762 RESID 122 (A): CA 54.949 54.949 54.621 0.328 RESID 122 (A): H 7.881 7.881 7.912 -0.031 RESID 123 (L): N 119.307 119.307 118.446 0.861 RESID 123 (L): HA 3.791 3.791 3.868 -0.077 RESID 123 (L): C 179.075 179.075 179.027 0.048 RESID 123 (L): CA 57.537 57.537 57.672 -0.135 RESID 123 (L): H 8.073 8.073 7.786 0.287 RESID 124 (R): N 118.146 118.146 119.086 -0.940 RESID 124 (R): HA 3.832 3.832 4.004 -0.172 RESID 124 (R): C 179.745 179.745 178.938 0.807 RESID 124 (R): CA 60.155 60.155 58.514 1.641 RESID 124 (R): H 8.074 8.074 7.648 0.426 RESID 125 (S): N 117.399 117.399 116.041 1.358 RESID 125 (S): HA 4.151 4.151 4.223 -0.072 RESID 125 (S): C 176.389 176.389 176.568 -0.179 RESID 125 (S): CA 54.752 54.752 62.138 -7.386 RESID 125 (S): H 8.471 8.471 8.064 0.407 RESID 126 (L): N 125.924 125.924 122.608 3.316 RESID 126 (L): HA 3.970 3.970 4.045 -0.075 RESID 126 (L): C 177.721 177.721 177.848 -0.127 RESID 126 (L): CA 57.423 57.423 57.211 0.212 RESID 126 (L): H 7.621 7.621 7.703 -0.082 RESID 127 (A): N 122.932 122.932 120.601 2.331 RESID 127 (A): HA 4.676 4.676 4.097 0.579 RESID 127 (A): C 182.614 182.614 180.220 2.394 RESID 127 (A): CA 53.974 53.974 54.451 -0.477 RESID 127 (A): H 7.973 7.973 7.661 0.312 RESID 128 (Q): N 120.408 120.408 117.803 2.605 RESID 128 (Q): HA 4.029 4.029 4.052 -0.023 RESID 128 (Q): C 177.613 177.613 177.633 -0.020 RESID 128 (Q): CA 58.051 58.051 57.853 0.198 RESID 128 (Q): H 8.690 8.690 7.785 0.905 RESID 129 (A): N 120.391 120.391 119.800 0.591 RESID 129 (A): HA 4.283 4.283 4.135 0.148 RESID 129 (A): C 177.019 177.019 177.216 -0.197 RESID 129 (A): CA 52.171 52.171 53.303 -1.132 RESID 129 (A): H 7.542 7.542 7.407 0.135 RESID 130 (G): N 104.533 104.533 102.892 1.641 RESID 130 (G): C 175.291 175.291 172.398 2.893 RESID 130 (G): CA 44.275 44.275 44.506 -0.231 RESID 130 (G): H 7.760 7.760 7.345 0.415 RESID 131 (A): N 124.759 124.759 122.327 2.432 RESID 131 (A): HA 4.587 4.587 5.442 -0.855 RESID 131 (A): C 177.045 177.045 175.626 1.419 RESID 131 (A): CA 51.614 51.614 50.394 1.220 RESID 131 (A): H 7.543 7.543 7.551 -0.008 RESID 132 (T): N 120.565 120.565 116.468 4.097 RESID 132 (T): HA 4.293 4.293 4.587 -0.294 RESID 132 (T): C 172.940 172.940 173.130 -0.190 RESID 132 (T): CA 62.285 62.285 62.062 0.223 RESID 132 (T): H 7.983 7.983 8.853 -0.870 RESID 133 (I): N 128.874 128.874 127.878 0.996 RESID 133 (I): HA 4.705 4.705 4.909 -0.204 RESID 133 (I): C 173.707 173.707 174.585 -0.878 RESID 133 (I): CA 59.898 59.898 59.879 0.019 RESID 133 (I): H 8.641 8.641 8.662 -0.021 RESID 134 (K): N 125.904 125.904 124.460 1.444 RESID 134 (K): HA 4.490 4.490 4.598 -0.108 RESID 134 (K): C 174.736 174.736 174.226 0.510 RESID 134 (K): CA 53.906 53.906 53.630 0.275 RESID 134 (K): H 8.878 8.878 8.265 0.613 RESID 135 (I): N 121.444 121.444 122.230 -0.786 RESID 135 (I): HA 4.644 4.644 4.546 0.098 RESID 135 (I): C 177.563 177.563 177.420 0.143 RESID 135 (I): CA 56.834 56.834 59.881 -3.047 RESID 135 (I): H 8.601 8.601 8.027 0.574 RESID 136 (M): N 124.557 124.557 124.789 -0.232 RESID 136 (M): HA 3.741 3.741 4.462 -0.721 RESID 136 (M): C 174.070 174.070 174.871 -0.801 RESID 136 (M): CA 58.298 58.298 56.491 1.807 RESID 136 (M): H 8.550 8.550 7.974 0.576 RESID 137 (N): N 126.678 126.678 121.229 5.449 RESID 137 (N): HA 5.008 5.008 5.239 -0.231 RESID 137 (N): C 174.733 174.733 175.869 -1.136 RESID 137 (N): CA 50.894 50.894 51.758 -0.864 RESID 137 (N): H 9.480 9.480 8.459 1.021 RESID 138 (Y): N 123.587 123.587 122.336 1.251 RESID 138 (Y): HA 3.841 3.841 4.436 -0.595 RESID 138 (Y): C 176.154 176.154 176.106 0.048 RESID 138 (Y): CA 63.811 63.811 62.527 1.284 RESID 138 (Y): H 9.914 9.914 9.205 0.709 RESID 139 (D): N 116.024 116.024 116.179 -0.155 RESID 139 (D): HA 4.116 4.116 4.062 0.054 RESID 139 (D): C 179.067 179.067 177.922 1.145 RESID 139 (D): CA 57.491 57.491 56.724 0.767 RESID 139 (D): H 8.976 8.976 8.517 0.459 RESID 140 (E): N 118.087 118.087 120.718 -2.631 RESID 140 (E): HA 3.826 3.826 4.138 -0.312 RESID 140 (E): C 178.692 178.692 177.959 0.733 RESID 140 (E): CA 60.600 60.600 58.402 2.198 RESID 140 (E): H 7.540 7.540 8.004 -0.464 RESID 141 (F): N 119.608 119.608 120.504 -0.896 RESID 141 (F): HA 3.788 3.788 4.428 -0.640 RESID 141 (F): C 176.881 176.881 178.120 -1.239 RESID 141 (F): CA 62.703 62.703 61.008 1.695 RESID 141 (F): H 8.032 8.032 7.765 0.267 RESID 142 (Q): N 118.759 118.759 118.830 -0.071 RESID 142 (Q): HA 4.021 4.021 3.980 0.041 RESID 142 (Q): C 177.945 177.945 178.115 -0.170 RESID 142 (Q): CA 58.779 58.779 59.102 -0.323 RESID 142 (Q): H 8.223 8.223 8.572 -0.350 RESID 143 (H): N 120.774 120.774 120.754 0.020 RESID 143 (H): HA 3.978 3.978 4.433 -0.455 RESID 143 (H): C 177.147 177.147 177.208 -0.061 RESID 143 (H): CA 59.367 59.367 58.749 0.618 RESID 143 (H): H 7.924 7.924 7.485 0.439 RESID 144 (C): N 117.600 117.600 118.895 -1.295 RESID 144 (C): HA 3.838 3.838 4.061 -0.223 RESID 144 (C): C 176.233 176.233 176.780 -0.547 RESID 144 (C): CA 62.852 62.852 63.444 -0.591 RESID 144 (C): H 7.892 7.892 8.501 -0.609 RESID 145 (W): N 120.806 120.806 122.237 -1.431 RESID 145 (W): HA 3.269 3.269 3.959 -0.690 RESID 145 (W): C 177.085 177.085 177.082 0.003 RESID 145 (W): CA 59.453 59.453 60.397 -0.944 RESID 145 (W): H 8.201 8.201 8.897 -0.696 RESID 146 (S): N 111.555 111.555 113.067 -1.512 RESID 146 (S): C 176.199 176.199 176.607 -0.408 RESID 146 (S): CA 60.827 60.827 60.616 0.211 RESID 146 (S): H 8.032 8.032 7.671 0.361 RESID 147 (K): N 115.563 115.563 122.774 -7.211 RESID 147 (K): HA 3.974 3.974 4.020 -0.046 RESID 147 (K): C 177.448 177.448 178.093 -0.645 RESID 147 (K): CA 55.464 55.464 57.699 -2.235 RESID 147 (K): H 7.684 7.684 7.732 -0.048 RESID 148 (F): N 113.648 113.648 116.810 -3.162 RESID 148 (F): HA 4.477 4.477 4.448 0.029 RESID 148 (F): C 174.293 174.293 175.637 -1.344 RESID 148 (F): CA 58.180 58.180 58.734 -0.554 RESID 148 (F): H 8.134 8.134 8.145 -0.011 RESID 149 (V): N 119.139 119.139 118.044 1.095 RESID 149 (V): HA 4.109 4.109 3.950 0.159 RESID 149 (V): C 175.690 175.690 175.150 0.540 RESID 149 (V): CA 60.309 60.309 60.367 -0.058 RESID 149 (V): H 6.787 6.787 7.289 -0.502 RESID 150 (Y): N 129.042 129.042 123.316 5.726 RESID 150 (Y): HA 4.564 4.564 4.104 0.460 RESID 150 (Y): C 173.826 173.826 177.078 -3.252 RESID 150 (Y): CA 55.580 55.580 61.077 -5.497 RESID 150 (Y): H 8.552 8.552 8.308 0.244 RESID 151 (S): N 119.931 119.931 113.482 6.449 RESID 151 (S): HA 4.585 4.585 4.104 0.481 RESID 151 (S): C 176.209 176.209 173.549 2.660 RESID 151 (S): CA 57.497 57.497 59.678 -2.181 RESID 151 (S): H 7.787 7.787 8.025 -0.238 RESID 152 (Q): N 120.381 120.381 117.637 2.744 RESID 152 (Q): HA 3.715 3.715 3.992 -0.277 RESID 152 (Q): C 175.787 175.787 175.424 0.363 RESID 152 (Q): CA 56.476 56.476 56.634 -0.158 RESID 152 (Q): H 8.386 8.386 7.491 0.895 RESID 153 (G): N 106.086 106.086 106.966 -0.880 RESID 153 (G): C 174.309 174.309 173.842 0.467 RESID 153 (G): CA 44.902 44.902 44.621 0.281 RESID 153 (G): H 8.047 8.047 8.408 -0.361 RESID 154 (A): N 125.790 125.790 123.436 2.354 RESID 154 (A): HA 4.582 4.582 4.693 -0.111 RESID 154 (A): C 176.022 176.022 176.065 -0.043 RESID 154 (A): CA 49.894 49.894 50.359 -0.465 RESID 154 (A): H 7.562 7.562 7.921 -0.359 RESID 155 (P): C 175.578 175.578 175.200 0.378 RESID 155 (P): CA 61.661 61.661 62.473 -0.812 RESID 156 (F): N 121.116 121.116 124.166 -3.050 RESID 156 (F): HA 2.346 2.346 4.117 -1.771 RESID 156 (F): C 174.254 174.254 173.702 0.552 RESID 156 (F): CA 56.414 56.414 56.977 -0.563 RESID 156 (F): H 8.288 8.288 8.132 0.156 RESID 157 (Q): N 129.600 129.600 126.405 3.195 RESID 157 (Q): HA 4.306 4.306 4.734 -0.428 RESID 157 (Q): C 171.628 171.628 174.076 -2.448 RESID 157 (Q): CA 50.515 50.515 52.346 -1.831 RESID 157 (Q): H 7.205 7.205 7.962 -0.757 RESID 158 (P): C 175.224 175.224 175.203 0.021 RESID 158 (P): CA 61.723 61.723 62.392 -0.669 RESID 159 (W): N 117.795 117.795 122.476 -4.681 RESID 159 (W): HA 4.698 4.698 4.800 -0.102 RESID 159 (W): C 175.906 175.906 176.510 -0.604 RESID 159 (W): CA 54.528 54.528 56.986 -2.458 RESID 159 (W): H 5.628 5.628 7.436 -1.808 RESID 160 (D): N 122.363 122.363 122.728 -0.365 RESID 160 (D): HA 4.323 4.323 4.595 -0.272 RESID 160 (D): C 177.598 177.598 176.555 1.043 RESID 160 (D): CA 55.395 55.395 54.617 0.778 RESID 160 (D): H 8.766 8.766 8.470 0.296 RESID 161 (G): N 111.982 111.982 108.164 3.818 RESID 161 (G): C 173.833 173.833 175.106 -1.273 RESID 161 (G): CA 45.382 45.382 45.385 -0.003 RESID 161 (G): H 8.887 8.887 8.302 0.585 RESID 162 (L): N 121.971 121.971 121.916 0.055 RESID 162 (L): HA 4.272 4.272 4.261 0.011 RESID 162 (L): C 179.345 179.345 177.403 1.942 RESID 162 (L): CA 60.554 60.554 57.902 2.652 RESID 162 (L): H 7.078 7.078 8.331 -1.253 RESID 163 (D): N 118.366 118.366 116.239 2.127 RESID 163 (D): HA 4.459 4.459 4.455 0.004 RESID 163 (D): C 178.182 178.182 178.490 -0.308 RESID 163 (D): CA 57.108 57.108 57.332 -0.224 RESID 163 (D): H 8.679 8.679 8.716 -0.037 RESID 164 (E): N 121.998 121.998 119.883 2.115 RESID 164 (E): HA 3.935 3.935 4.109 -0.174 RESID 164 (E): C 180.355 180.355 179.023 1.332 RESID 164 (E): CA 59.614 59.614 59.217 0.397 RESID 164 (E): H 8.374 8.374 8.642 -0.268 RESID 165 (H): N 120.268 120.268 118.983 1.285 RESID 165 (H): HA 4.602 4.602 4.538 0.064 RESID 165 (H): C 178.924 178.924 177.794 1.130 RESID 165 (H): CA 59.393 59.393 59.335 0.058 RESID 165 (H): H 8.707 8.707 8.531 0.176 RESID 166 (S): N 118.252 118.252 116.373 1.879 RESID 166 (S): HA 4.400 4.400 4.301 0.099 RESID 166 (S): C 177.421 177.421 176.532 0.889 RESID 166 (S): CA 63.202 63.202 62.633 0.569 RESID 166 (S): H 8.649 8.649 8.708 -0.059 RESID 167 (Q): N 121.647 121.647 119.643 2.004 RESID 167 (Q): HA 4.176 4.176 4.266 -0.090 RESID 167 (Q): C 179.643 179.643 177.856 1.787 RESID 167 (Q): CA 58.782 58.782 58.269 0.513 RESID 167 (Q): H 8.645 8.645 8.406 0.239 RESID 168 (A): N 124.242 124.242 123.031 1.211 RESID 168 (A): HA 4.249 4.249 4.138 0.111 RESID 168 (A): C 181.949 181.949 179.404 2.545 RESID 168 (A): CA 54.880 54.880 54.672 0.208 RESID 168 (A): H 8.092 8.092 7.721 0.371 RESID 169 (L): N 120.509 120.509 118.313 2.196 RESID 169 (L): HA 4.087 4.087 4.180 -0.093 RESID 169 (L): C 179.159 179.159 178.334 0.825 RESID 169 (L): CA 57.603 57.603 57.321 0.282 RESID 169 (L): H 8.526 8.526 7.986 0.540 RESID 170 (S): N 117.410 117.410 115.792 1.618 RESID 170 (S): HA 4.128 4.128 4.069 0.059 RESID 170 (S): C 178.370 178.370 176.486 1.884 RESID 170 (S): CA 62.240 62.240 62.533 -0.293 RESID 170 (S): H 8.853 8.853 8.309 0.544 RESID 171 (G): N 111.058 111.058 108.114 2.944 RESID 171 (G): C 176.376 176.376 175.937 0.439 RESID 171 (G): CA 46.673 46.673 46.610 0.063 RESID 171 (G): H 8.175 8.175 7.936 0.239 RESID 172 (R): N 123.131 123.131 121.388 1.743 RESID 172 (R): HA 4.191 4.191 4.147 0.044 RESID 172 (R): C 178.807 178.807 178.600 0.207 RESID 172 (R): CA 58.189 58.189 58.557 -0.368 RESID 172 (R): H 7.578 7.578 7.451 0.127 RESID 173 (L): N 120.594 120.594 120.313 0.281 RESID 173 (L): HA 3.992 3.992 4.235 -0.243 RESID 173 (L): C 178.396 178.396 178.323 0.073 RESID 173 (L): CA 57.461 57.461 58.242 -0.781 RESID 173 (L): H 8.813 8.813 8.040 0.773 RESID 174 (G): N 105.456 105.456 106.208 -0.752 RESID 174 (G): C 176.170 176.170 176.031 0.139 RESID 174 (G): CA 46.641 46.641 46.628 0.013 RESID 174 (G): H 8.221 8.221 7.886 0.335 RESID 175 (E): N 120.171 120.171 122.068 -1.897 RESID 175 (E): HA 4.080 4.080 4.133 -0.053 RESID 175 (E): C 179.100 179.100 179.346 -0.246 RESID 175 (E): CA 58.450 58.450 58.303 0.146 RESID 175 (E): H 7.478 7.478 7.780 -0.302 RESID 176 (I): N 119.642 119.642 120.007 -0.365 RESID 176 (I): HA 3.680 3.680 4.176 -0.496 RESID 176 (I): C 177.560 177.560 178.623 -1.063 RESID 176 (I): CA 64.476 64.476 65.541 -1.065 RESID 176 (I): H 7.755 7.755 7.802 -0.047 RESID 177 (L): N 116.019 116.019 116.682 -0.663 RESID 177 (L): HA 4.091 4.091 4.389 -0.298 RESID 177 (L): C 177.520 177.520 177.210 0.310 RESID 177 (L): CA 55.252 55.252 56.802 -1.550 RESID 177 (L): H 8.067 8.067 7.541 0.526 RESID 178 (R): N 118.755 118.755 117.586 1.169 RESID 178 (R): HA 4.139 4.139 4.517 -0.378 RESID 178 (R): C 175.953 175.953 176.217 -0.264 RESID 178 (R): CA 56.683 56.683 54.972 1.711 RESID 178 (R): H 7.566 7.566 7.810 -0.244 RESID 179 (H): N 120.648 120.648 118.294 2.354 RESID 179 (H): HA 4.612 4.612 4.380 0.232 RESID 179 (H): C 174.365 174.365 175.717 -1.352 RESID 179 (H): CA 55.781 55.781 58.341 -2.560 RESID 179 (H): H 8.140 8.140 8.230 -0.090 N HA C CA CB H RESID 3 (P): ----- ----- 2.631 3.111 ----- ----- RESID 4 (D): -5.243 -0.269 1.447 1.245 ----- -0.186 RESID 5 (T): 4.415 -0.663 1.959 1.007 ----- -0.486 RESID 6 (F): 2.140 -0.541 0.179 0.623 ----- -0.278 RESID 7 (S): 2.589 ----- 0.833 0.943 ----- 0.202 RESID 8 (Y): -0.420 -0.269 1.174 -0.594 ----- 0.374 RESID 9 (N): -1.296 -0.274 -1.056 2.542 ----- -0.088 RESID 10 (F): -1.464 -0.387 -3.768 -0.413 ----- 1.089 RESID 11 (N): -3.009 ----- 0.555 -0.279 ----- -1.457 RESID 12 (N): 4.135 -0.402 -0.051 -2.240 ----- -2.266 RESID 13 (R): 1.806 -0.944 1.573 1.986 ----- -0.226 RESID 14 (P): ----- ----- 0.796 0.938 ----- ----- RESID 15 (I): -1.978 0.482 -1.120 -2.423 ----- 0.107 RESID 16 (L): 3.268 -0.050 1.126 0.812 ----- 0.306 RESID 17 (S): -0.433 ----- 0.324 -2.229 ----- -0.036 RESID 18 (R): 4.143 -0.101 1.537 -0.040 ----- -0.093 RESID 21 (T): ----- 0.188 ----- ----- ----- ----- RESID 22 (V): ----- -0.071 ----- 1.196 ----- ----- RESID 24 (L): ----- -0.238 -2.130 0.317 ----- ----- RESID 25 (C): 4.547 -0.608 -1.271 -1.272 ----- 0.746 RESID 26 (Y): -1.925 0.434 -1.001 -0.256 ----- 0.159 RESID 27 (E): -3.334 ----- -0.620 -0.566 ----- 0.525 RESID 28 (V): -2.578 0.386 -1.121 -2.005 ----- 0.064 RESID 29 (K): 1.748 0.261 0.531 0.911 ----- 0.456 RESID 30 (T): 5.679 0.194 -0.679 0.820 ----- 0.479 RESID 31 (K): 2.048 -0.564 -0.881 -0.229 ----- -0.090 RESID 32 (G): 0.215 ----- -1.951 0.739 ----- 0.161 RESID 33 (P): ----- ----- 0.653 0.472 ----- ----- RESID 34 (S): 1.616 -0.160 -1.935 0.848 ----- 0.022 RESID 35 (R): 2.920 0.210 -2.182 -3.855 ----- -0.385 RESID 37 (P): ----- ----- -0.854 0.274 ----- ----- RESID 38 (L): 3.716 -0.335 -0.953 -0.422 ----- 0.044 RESID 39 (D): 2.527 -0.245 0.241 -0.543 ----- -0.432 RESID 40 (A): 0.016 -0.068 0.902 -0.007 ----- -0.123 RESID 41 (K): 4.957 0.248 0.784 -0.802 ----- -0.047 RESID 42 (I): 2.137 -0.054 -0.423 -0.029 ----- 0.340 RESID 43 (F): -2.907 -0.020 0.080 -0.330 ----- -0.061 RESID 44 (R): -3.487 0.269 -0.431 -0.211 ----- 0.277 RESID 45 (G): -1.617 ----- -2.192 1.103 ----- -0.540 RESID 46 (Q): -2.877 0.579 0.231 -0.805 ----- -0.140 RESID 47 (V): -0.396 0.148 -3.302 -2.059 ----- 0.973 RESID 49 (S): ----- ----- -0.219 -1.109 ----- ----- RESID 50 (E): -2.588 ----- -0.494 -1.395 ----- -0.377 RESID 51 (D): 4.157 ----- -0.853 -2.082 ----- 0.190 RESID 52 (K): -4.971 -0.023 -1.255 -0.479 ----- -0.137 RESID 53 (Y): 7.260 0.063 -0.224 -3.326 ----- 0.307 RESID 54 (H): 4.138 -0.171 0.171 -5.028 ----- -0.441 RESID 56 (E): ----- ----- 1.596 4.964 ----- ----- RESID 57 (M): -4.384 0.235 2.834 -1.646 ----- -0.755 RESID 58 (R): 3.886 -0.281 1.905 -0.726 ----- -0.411 RESID 59 (F): 1.640 -0.516 -0.321 1.607 ----- 1.472 RESID 60 (L): -0.246 -0.531 0.873 -0.636 ----- -0.407 RESID 61 (S): -0.528 -0.031 0.297 -0.584 ----- -0.170 RESID 62 (L): 5.430 -0.568 -0.001 -0.777 ----- 0.058 RESID 63 (V): -2.864 -0.488 1.853 -0.603 ----- -0.021 RESID 64 (S): 1.316 ----- 0.460 0.105 ----- -0.179 RESID 65 (K): 2.968 -0.234 1.411 0.673 ----- -0.514 RESID 66 (W): -0.711 -0.070 ----- -0.186 ----- 0.215 RESID 69 (H): ----- ----- 1.985 -0.180 ----- ----- RESID 70 (R): -4.165 -0.811 -0.245 0.582 ----- 0.162 RESID 71 (D): -8.221 ----- -1.551 -3.777 ----- -0.434 RESID 72 (Q): 2.337 -0.040 -1.944 -2.365 ----- -0.701 RESID 73 (E): 0.004 ----- 1.001 -0.614 ----- -0.019 RESID 74 (Y): -0.469 0.265 0.790 -0.432 ----- 0.072 RESID 75 (E): 1.253 -0.311 0.947 0.220 ----- 0.560 RESID 76 (V): 1.460 0.093 -0.032 0.385 ----- 0.444 RESID 77 (T): 3.506 0.694 -0.060 -0.733 ----- 1.183 RESID 78 (W): -1.583 0.850 0.313 -6.677 ----- 0.064 RESID 79 (Y): -3.745 0.567 ----- -1.494 ----- 0.097 RESID 80 (I): 2.609 1.529 ----- -16.195 ----- 1.175 RESID 86 (T): ----- -0.542 -0.981 -4.941 ----- ----- RESID 87 (K): 0.133 -0.422 0.137 0.423 ----- -0.620 RESID 88 (C): 2.801 -0.663 0.860 2.896 ----- 0.469 RESID 89 (A): -2.701 -0.303 0.416 0.166 ----- 0.703 RESID 90 (R): 0.758 -0.087 1.122 0.263 ----- 0.330 RESID 91 (D): 1.808 0.007 2.641 0.362 ----- 0.033 RESID 92 (M): 2.484 0.210 -0.223 -3.208 ----- 1.224 RESID 93 (A): 3.937 -0.168 -0.326 0.411 ----- 0.228 RESID 94 (T): -0.701 -0.218 -0.341 -0.830 ----- 0.407 RESID 95 (F): -1.751 -0.050 1.814 0.160 ----- -0.218 RESID 96 (L): 0.875 0.329 1.219 -0.325 ----- 0.403 RESID 97 (Q): 0.040 0.022 -0.126 -0.493 ----- -0.349 RESID 98 (E): -2.509 0.056 -1.115 -1.327 ----- -0.487 RESID 99 (N): 4.183 0.364 -1.955 -3.072 ----- -0.010 RESID 100 (T): -0.224 0.674 0.039 -1.786 ----- -0.365 RESID 101 (H): ----- ----- -1.007 1.060 ----- ----- RESID 102 (V): 3.041 -0.428 -0.692 1.173 ----- 0.251 RESID 103 (T): -0.690 -0.288 -0.347 0.307 ----- -0.259 RESID 104 (L): 2.967 0.330 -0.540 -0.199 ----- 0.773 RESID 105 (T): 6.145 -0.291 -2.453 0.630 ----- -0.306 RESID 106 (I): -0.088 -0.167 -1.930 -2.601 ----- 0.652 RESID 107 (F): -0.891 -0.671 0.595 0.702 ----- -0.201 RESID 108 (V): -2.002 0.135 2.597 -0.689 ----- 0.799 RESID 109 (A): 1.182 -0.055 -1.145 3.787 ----- -0.104 RESID 110 (R): -11.332 0.144 -0.805 -2.904 ----- -0.986 RESID 111 (L): -2.534 -0.291 ----- -1.104 ----- -1.270 RESID 117 (P): ----- ----- 3.285 1.610 ----- ----- RESID 118 (D): -1.818 -0.410 1.576 1.327 ----- -0.315 RESID 119 (Y): 0.822 0.141 0.296 -1.444 ----- 0.140 RESID 120 (Q): -0.319 -0.227 -0.527 -1.008 ----- -0.872 RESID 121 (E): -1.298 -0.122 0.373 -0.022 ----- -0.471 RESID 122 (A): 1.058 -0.195 0.762 0.328 ----- -0.031 RESID 123 (L): 0.861 -0.077 0.048 -0.135 ----- 0.287 RESID 124 (R): -0.940 -0.172 0.807 1.641 ----- 0.426 RESID 125 (S): 1.358 -0.072 -0.179 -7.386 ----- 0.407 RESID 126 (L): 3.316 -0.075 -0.127 0.212 ----- -0.082 RESID 127 (A): 2.331 0.579 2.394 -0.477 ----- 0.312 RESID 128 (Q): 2.605 -0.023 -0.020 0.198 ----- 0.905 RESID 129 (A): 0.591 0.148 -0.197 -1.132 ----- 0.135 RESID 130 (G): 1.641 ----- 2.893 -0.231 ----- 0.415 RESID 131 (A): 2.432 -0.855 1.419 1.220 ----- -0.008 RESID 132 (T): 4.097 -0.294 -0.190 0.223 ----- -0.870 RESID 133 (I): 0.996 -0.204 -0.878 0.019 ----- -0.021 RESID 134 (K): 1.444 -0.108 0.510 0.275 ----- 0.613 RESID 135 (I): -0.786 0.098 0.143 -3.047 ----- 0.574 RESID 136 (M): -0.232 -0.721 -0.801 1.807 ----- 0.576 RESID 137 (N): 5.449 -0.231 -1.136 -0.864 ----- 1.021 RESID 138 (Y): 1.251 -0.595 0.048 1.284 ----- 0.709 RESID 139 (D): -0.155 0.054 1.145 0.767 ----- 0.459 RESID 140 (E): -2.631 -0.312 0.733 2.198 ----- -0.464 RESID 141 (F): -0.896 -0.640 -1.239 1.695 ----- 0.267 RESID 142 (Q): -0.071 0.041 -0.170 -0.323 ----- -0.350 RESID 143 (H): 0.020 -0.455 -0.061 0.618 ----- 0.439 RESID 144 (C): -1.295 -0.223 -0.547 -0.591 ----- -0.609 RESID 145 (W): -1.431 -0.690 0.003 -0.944 ----- -0.696 RESID 146 (S): -1.512 ----- -0.408 0.211 ----- 0.361 RESID 147 (K): -7.211 -0.046 -0.645 -2.235 ----- -0.048 RESID 148 (F): -3.162 0.029 -1.344 -0.554 ----- -0.011 RESID 149 (V): 1.095 0.159 0.540 -0.058 ----- -0.502 RESID 150 (Y): 5.726 0.460 -3.252 -5.497 ----- 0.244 RESID 151 (S): 6.449 0.481 2.660 -2.181 ----- -0.238 RESID 152 (Q): 2.744 -0.277 0.363 -0.158 ----- 0.895 RESID 153 (G): -0.880 ----- 0.467 0.281 ----- -0.361 RESID 154 (A): 2.354 -0.111 -0.043 -0.465 ----- -0.359 RESID 155 (P): ----- ----- 0.378 -0.812 ----- ----- RESID 156 (F): -3.050 -1.771 0.552 -0.563 ----- 0.156 RESID 157 (Q): 3.195 -0.428 -2.448 -1.831 ----- -0.757 RESID 158 (P): ----- ----- 0.021 -0.669 ----- ----- RESID 159 (W): -4.681 -0.102 -0.604 -2.458 ----- -1.808 RESID 160 (D): -0.365 -0.272 1.043 0.778 ----- 0.296 RESID 161 (G): 3.818 ----- -1.273 -0.003 ----- 0.585 RESID 162 (L): 0.055 0.011 1.942 2.652 ----- -1.253 RESID 163 (D): 2.127 0.004 -0.308 -0.224 ----- -0.037 RESID 164 (E): 2.115 -0.174 1.332 0.397 ----- -0.268 RESID 165 (H): 1.285 0.064 1.130 0.058 ----- 0.176 RESID 166 (S): 1.879 0.099 0.889 0.569 ----- -0.059 RESID 167 (Q): 2.004 -0.090 1.787 0.513 ----- 0.239 RESID 168 (A): 1.211 0.111 2.545 0.208 ----- 0.371 RESID 169 (L): 2.196 -0.093 0.825 0.282 ----- 0.540 RESID 170 (S): 1.618 0.059 1.884 -0.293 ----- 0.544 RESID 171 (G): 2.944 ----- 0.439 0.063 ----- 0.239 RESID 172 (R): 1.743 0.044 0.207 -0.368 ----- 0.127 RESID 173 (L): 0.281 -0.243 0.073 -0.781 ----- 0.773 RESID 174 (G): -0.752 ----- 0.139 0.013 ----- 0.335 RESID 175 (E): -1.897 -0.053 -0.246 0.146 ----- -0.302 RESID 176 (I): -0.365 -0.496 -1.063 -1.065 ----- -0.047 RESID 177 (L): -0.663 -0.298 0.310 -1.550 ----- 0.526 RESID 178 (R): 1.169 -0.378 -0.264 1.711 ----- -0.244 RESID 179 (H): 2.354 0.232 -1.352 -2.560 ----- -0.090 DATA CS_STAT_INFO N RMS: 2.955 ppm Count: 145 Average Difference: -0.536 +/- 2.916 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 141 Average Difference: 0.083 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.278 ppm Count: 154 Average Difference: -0.085 +/- 1.279 ppm DATA CS_STAT_INFO CA RMS: 2.163 ppm Count: 159 Average Difference: 0.471 +/- 2.118 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 145 Average Difference: -0.032 +/- 0.562 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.241 123.241 120.629 2.612 RESID 2 (D): C 174.657 174.657 173.881 0.776 RESID 2 (D): CA 52.100 52.100 52.738 -0.638 RESID 2 (D): H 8.114 8.114 8.817 -0.703 RESID 3 (P): C 178.464 178.464 176.059 2.405 RESID 3 (P): CA 66.499 66.499 63.454 3.045 RESID 4 (D): N 118.258 118.258 123.731 -5.473 RESID 4 (D): HA 4.448 4.448 4.737 -0.289 RESID 4 (D): C 178.808 178.808 177.361 1.447 RESID 4 (D): CA 57.247 57.247 55.343 1.904 RESID 4 (D): H 8.509 8.509 8.614 -0.105 RESID 5 (T): N 119.780 119.780 115.499 4.281 RESID 5 (T): HA 3.859 3.859 4.417 -0.558 RESID 5 (T): C 177.699 177.699 175.658 2.041 RESID 5 (T): CA 66.182 66.182 65.455 0.727 RESID 5 (T): H 8.150 8.150 8.680 -0.530 RESID 6 (F): N 124.329 124.329 122.230 2.099 RESID 6 (F): HA 4.204 4.204 4.806 -0.602 RESID 6 (F): C 176.665 176.665 176.391 0.274 RESID 6 (F): CA 61.800 61.800 61.182 0.618 RESID 6 (F): H 8.297 8.297 8.764 -0.467 RESID 7 (S): N 116.185 116.185 113.328 2.857 RESID 7 (S): C 176.138 176.138 175.739 0.399 RESID 7 (S): CA 61.480 61.480 61.139 0.341 RESID 7 (S): H 8.752 8.752 8.731 0.021 RESID 8 (Y): N 118.689 118.689 120.211 -1.522 RESID 8 (Y): HA 4.047 4.047 4.342 -0.295 RESID 8 (Y): C 177.077 177.077 176.459 0.618 RESID 8 (Y): CA 60.282 60.282 61.314 -1.032 RESID 8 (Y): H 7.967 7.967 7.713 0.254 RESID 9 (N): N 113.034 113.034 113.873 -0.839 RESID 9 (N): HA 4.230 4.230 4.825 -0.595 RESID 9 (N): C 175.101 175.101 175.756 -0.655 RESID 9 (N): CA 56.087 56.087 53.818 2.269 RESID 9 (N): H 7.577 7.577 7.731 -0.154 RESID 10 (F): N 117.719 117.719 117.731 -0.012 RESID 10 (F): HA 3.876 3.876 4.410 -0.534 RESID 10 (F): C 171.880 171.880 175.494 -3.614 RESID 10 (F): CA 58.762 58.762 59.126 -0.364 RESID 10 (F): H 8.655 8.655 7.559 1.096 RESID 11 (N): N 114.885 114.885 118.143 -3.258 RESID 11 (N): C 174.730 174.730 174.046 0.684 RESID 11 (N): CA 53.439 53.439 54.174 -0.735 RESID 11 (N): H 6.097 6.097 7.553 -1.456 RESID 12 (N): N 121.039 121.039 118.988 2.051 RESID 12 (N): HA 4.365 4.365 4.814 -0.449 RESID 12 (N): C 174.578 174.578 174.475 0.103 RESID 12 (N): CA 51.417 51.417 54.135 -2.718 RESID 12 (N): H 6.688 6.688 8.625 -1.937 RESID 13 (R): N 119.646 119.646 120.049 -0.403 RESID 13 (R): HA 3.588 3.588 4.616 -1.028 RESID 13 (R): C 175.049 175.049 173.460 1.589 RESID 13 (R): CA 54.330 54.330 52.638 1.692 RESID 13 (R): H 7.589 7.589 7.682 -0.093 RESID 14 (P): C 176.477 176.477 176.906 -0.429 RESID 14 (P): CA 63.180 63.180 62.282 0.897 RESID 15 (I): N 120.304 120.304 122.218 -1.914 RESID 15 (I): HA 4.283 4.283 3.748 0.535 RESID 15 (I): C 175.956 175.956 176.672 -0.716 RESID 15 (I): CA 60.026 60.026 62.810 -2.784 RESID 15 (I): H 7.827 7.827 8.186 -0.359 RESID 16 (L): N 124.585 124.585 120.632 3.953 RESID 16 (L): HA 4.301 4.301 4.450 -0.149 RESID 16 (L): C 177.213 177.213 175.691 1.522 RESID 16 (L): CA 55.089 55.089 53.862 1.227 RESID 16 (L): H 8.283 8.283 7.582 0.701 RESID 17 (S): N 115.176 115.176 119.116 -3.940 RESID 17 (S): C 173.733 173.733 174.629 -0.896 RESID 17 (S): CA 57.371 57.371 58.850 -1.479 RESID 17 (S): H 7.782 7.782 8.508 -0.726 RESID 18 (R): N 122.072 122.072 126.892 -4.820 RESID 18 (R): HA 4.204 4.204 4.473 -0.269 RESID 18 (R): C 176.524 176.524 175.220 1.304 RESID 18 (R): CA 55.944 55.944 55.416 0.528 RESID 18 (R): H 8.318 8.318 8.538 -0.220 RESID 21 (T): HA 4.574 4.574 5.039 -0.465 RESID 22 (V): HA 4.030 4.030 3.561 0.469 RESID 22 (V): CA 61.772 61.772 61.419 0.353 RESID 24 (L): HA 5.079 5.079 4.962 0.117 RESID 24 (L): C 174.326 174.326 175.521 -1.195 RESID 24 (L): CA 54.203 54.203 53.234 0.969 RESID 25 (C): N 126.908 126.908 117.463 9.445 RESID 25 (C): HA 4.699 4.699 5.546 -0.847 RESID 25 (C): C 173.285 173.285 174.186 -0.901 RESID 25 (C): CA 57.086 57.086 57.034 0.052 RESID 25 (C): H 9.325 9.325 8.452 0.873 RESID 26 (Y): N 120.745 120.745 120.306 0.439 RESID 26 (Y): HA 6.300 6.300 5.941 0.359 RESID 26 (Y): C 173.449 173.449 174.560 -1.111 RESID 26 (Y): CA 54.582 54.582 55.046 -0.464 RESID 26 (Y): H 9.039 9.039 8.849 0.190 RESID 27 (E): N 118.222 118.222 121.061 -2.839 RESID 27 (E): C 175.348 175.348 176.405 -1.057 RESID 27 (E): CA 54.548 54.548 55.102 -0.554 RESID 27 (E): H 9.358 9.358 8.821 0.537 RESID 28 (V): N 124.182 124.182 126.497 -2.315 RESID 28 (V): HA 4.914 4.914 4.379 0.535 RESID 28 (V): C 174.085 174.085 174.889 -0.804 RESID 28 (V): CA 61.231 61.231 62.951 -1.720 RESID 28 (V): H 9.479 9.479 9.471 0.008 RESID 29 (K): N 127.566 127.566 128.690 -1.124 RESID 29 (K): HA 5.391 5.391 4.799 0.592 RESID 29 (K): C 175.631 175.631 174.970 0.661 RESID 29 (K): CA 54.136 54.136 53.579 0.557 RESID 29 (K): H 9.151 9.151 9.030 0.121 RESID 30 (T): N 118.721 118.721 115.485 3.236 RESID 30 (T): HA 4.617 4.617 4.434 0.183 RESID 30 (T): C 173.948 173.948 174.272 -0.324 RESID 30 (T): CA 61.228 61.228 61.572 -0.344 RESID 30 (T): H 8.615 8.615 8.428 0.187 RESID 31 (K): N 125.634 125.634 124.966 0.668 RESID 31 (K): HA 3.868 3.868 4.070 -0.202 RESID 31 (K): C 176.799 176.799 177.554 -0.755 RESID 31 (K): CA 56.250 56.250 57.922 -1.672 RESID 31 (K): H 8.400 8.400 8.324 0.076 RESID 32 (G): N 111.069 111.069 105.944 5.125 RESID 32 (G): C 171.007 171.007 173.136 -2.129 RESID 32 (G): CA 44.006 44.006 44.242 -0.236 RESID 32 (G): H 8.170 8.170 8.231 -0.061 RESID 33 (P): C 176.964 176.964 176.983 -0.019 RESID 33 (P): CA 62.675 62.675 63.770 -1.095 RESID 34 (S): N 117.301 117.301 115.866 1.435 RESID 34 (S): HA 4.372 4.372 4.468 -0.096 RESID 34 (S): C 173.728 173.728 174.731 -1.003 RESID 34 (S): CA 57.933 57.933 57.716 0.217 RESID 34 (S): H 8.383 8.383 7.729 0.654 RESID 35 (R): N 123.829 123.829 122.424 1.405 RESID 35 (R): HA 4.572 4.572 4.448 0.124 RESID 35 (R): C 173.256 173.256 174.831 -1.575 RESID 35 (R): CA 53.217 53.217 55.138 -1.921 RESID 35 (R): H 8.153 8.153 8.491 -0.338 RESID 37 (P): C 176.060 176.060 176.604 -0.544 RESID 37 (P): CA 63.234 63.234 62.252 0.982 RESID 38 (L): N 126.508 126.508 119.751 6.757 RESID 38 (L): HA 4.139 4.139 4.252 -0.113 RESID 38 (L): C 176.490 176.490 178.243 -1.753 RESID 38 (L): CA 55.202 55.202 54.980 0.222 RESID 38 (L): H 8.347 8.347 8.090 0.257 RESID 39 (D): N 120.060 120.060 119.917 0.143 RESID 39 (D): HA 4.371 4.371 4.406 -0.035 RESID 39 (D): C 175.525 175.525 176.177 -0.652 RESID 39 (D): CA 53.948 53.948 56.282 -2.334 RESID 39 (D): H 8.299 8.299 8.422 -0.123 RESID 40 (A): N 123.020 123.020 119.275 3.745 RESID 40 (A): HA 4.366 4.366 4.445 -0.079 RESID 40 (A): C 177.243 177.243 176.202 1.041 RESID 40 (A): CA 51.583 51.583 52.390 -0.807 RESID 40 (A): H 7.972 7.972 7.649 0.323 RESID 41 (K): N 120.582 120.582 121.967 -1.385 RESID 41 (K): HA 4.350 4.350 4.525 -0.175 RESID 41 (K): C 175.874 175.874 174.872 1.002 RESID 41 (K): CA 56.520 56.520 56.353 0.167 RESID 41 (K): H 8.286 8.286 8.523 -0.237 RESID 42 (I): N 119.815 119.815 119.728 0.087 RESID 42 (I): HA 4.878 4.878 4.558 0.320 RESID 42 (I): C 174.828 174.828 174.752 0.076 RESID 42 (I): CA 59.878 59.878 60.503 -0.625 RESID 42 (I): H 7.830 7.830 7.735 0.095 RESID 43 (F): N 126.131 126.131 127.846 -1.715 RESID 43 (F): HA 4.885 4.885 4.911 -0.026 RESID 43 (F): C 173.801 173.801 173.585 0.216 RESID 43 (F): CA 56.273 56.273 56.525 -0.252 RESID 43 (F): H 8.780 8.780 8.846 -0.066 RESID 44 (R): N 122.879 122.879 126.148 -3.269 RESID 44 (R): HA 5.506 5.506 5.073 0.433 RESID 44 (R): C 175.196 175.196 175.565 -0.369 RESID 44 (R): CA 54.267 54.267 54.686 -0.419 RESID 44 (R): H 8.368 8.368 8.096 0.272 RESID 45 (G): N 108.917 108.917 110.677 -1.760 RESID 45 (G): C 169.838 169.838 172.128 -2.290 RESID 45 (G): CA 44.841 44.841 43.875 0.966 RESID 45 (G): H 7.714 7.714 8.543 -0.829 RESID 46 (Q): N 113.774 113.774 117.404 -3.630 RESID 46 (Q): HA 5.607 5.607 5.489 0.118 RESID 46 (Q): C 174.884 174.884 175.182 -0.298 RESID 46 (Q): CA 53.906 53.906 54.983 -1.077 RESID 46 (Q): H 8.411 8.411 8.705 -0.294 RESID 47 (V): N 120.282 120.282 122.495 -2.213 RESID 47 (V): HA 4.375 4.375 4.822 -0.447 RESID 47 (V): C 172.005 172.005 174.213 -2.208 RESID 47 (V): CA 59.977 59.977 61.425 -1.448 RESID 47 (V): H 9.499 9.499 8.710 0.789 RESID 49 (S): C 173.486 173.486 175.192 -1.706 RESID 49 (S): CA 57.077 57.077 60.960 -3.883 RESID 50 (E): N 123.998 123.998 117.732 6.266 RESID 50 (E): C 175.276 175.276 175.422 -0.146 RESID 50 (E): CA 54.505 54.505 56.687 -2.182 RESID 50 (E): H 8.748 8.748 8.610 0.138 RESID 51 (D): N 123.737 123.737 120.403 3.334 RESID 51 (D): C 176.320 176.320 175.395 0.925 RESID 51 (D): CA 52.910 52.910 53.133 -0.223 RESID 51 (D): H 8.479 8.479 8.344 0.135 RESID 52 (K): N 114.578 114.578 121.827 -7.249 RESID 52 (K): HA 4.132 4.132 4.490 -0.358 RESID 52 (K): C 175.538 175.538 174.866 0.672 RESID 52 (K): CA 57.089 57.089 56.112 0.977 RESID 52 (K): H 7.677 7.677 8.499 -0.822 RESID 53 (Y): N 124.836 124.836 119.528 5.308 RESID 53 (Y): HA 4.770 4.770 4.593 0.177 RESID 53 (Y): C 175.498 175.498 175.508 -0.010 RESID 53 (Y): CA 53.507 53.507 56.979 -3.472 RESID 53 (Y): H 8.490 8.490 7.777 0.713 RESID 54 (H): N 128.974 128.974 125.522 3.452 RESID 54 (H): HA 4.756 4.756 4.363 0.393 RESID 54 (H): C 174.123 174.123 173.648 0.475 RESID 54 (H): CA 53.734 53.734 58.017 -4.283 RESID 54 (H): H 8.622 8.622 8.588 0.034 RESID 56 (E): C 178.356 178.356 175.583 2.773 RESID 56 (E): CA 60.597 60.597 56.355 4.242 RESID 57 (M): N 113.971 113.971 120.223 -6.252 RESID 57 (M): HA 4.433 4.433 4.641 -0.208 RESID 57 (M): C 180.454 180.454 177.906 2.548 RESID 57 (M): CA 55.453 55.453 57.383 -1.930 RESID 57 (M): H 6.807 6.807 8.241 -1.434 RESID 58 (R): N 123.367 123.367 118.967 4.400 RESID 58 (R): HA 3.764 3.764 4.251 -0.487 RESID 58 (R): C 179.588 179.588 178.437 1.151 RESID 58 (R): CA 58.505 58.505 57.642 0.863 RESID 58 (R): H 7.658 7.658 8.482 -0.824 RESID 59 (F): N 121.256 121.256 120.511 0.745 RESID 59 (F): HA 3.558 3.558 4.149 -0.591 RESID 59 (F): C 175.915 175.915 176.029 -0.114 RESID 59 (F): CA 61.355 61.355 59.952 1.403 RESID 59 (F): H 8.925 8.925 8.501 0.424 RESID 60 (L): N 118.280 118.280 118.633 -0.353 RESID 60 (L): HA 3.472 3.472 3.810 -0.338 RESID 60 (L): C 179.572 179.572 178.479 1.093 RESID 60 (L): CA 57.365 57.365 57.944 -0.579 RESID 60 (L): H 7.587 7.587 7.720 -0.133 RESID 61 (S): N 115.099 115.099 115.267 -0.168 RESID 61 (S): HA 4.053 4.053 4.030 0.023 RESID 61 (S): C 176.822 176.822 176.149 0.673 RESID 61 (S): CA 60.923 60.923 62.354 -1.431 RESID 61 (S): H 7.479 7.479 7.725 -0.246 RESID 62 (L): N 123.881 123.881 117.586 6.295 RESID 62 (L): HA 3.394 3.394 3.930 -0.536 RESID 62 (L): C 177.319 177.319 177.357 -0.038 RESID 62 (L): CA 56.877 56.877 57.148 -0.271 RESID 62 (L): H 7.302 7.302 7.274 0.028 RESID 63 (V): N 115.745 115.745 119.316 -3.571 RESID 63 (V): HA 2.679 2.679 3.103 -0.424 RESID 63 (V): C 178.913 178.913 178.179 0.734 RESID 63 (V): CA 64.567 64.567 65.987 -1.420 RESID 63 (V): H 7.039 7.039 6.759 0.280 RESID 64 (S): N 114.324 114.324 113.963 0.361 RESID 64 (S): C 176.376 176.376 175.586 0.790 RESID 64 (S): CA 60.925 60.925 60.922 0.003 RESID 64 (S): H 7.205 7.205 7.920 -0.715 RESID 65 (K): N 121.823 121.823 118.877 2.946 RESID 65 (K): HA 4.075 4.075 4.407 -0.332 RESID 65 (K): C 178.346 178.346 177.185 1.161 RESID 65 (K): CA 57.294 57.294 56.824 0.470 RESID 65 (K): H 7.294 7.294 7.563 -0.269 RESID 66 (W): N 120.291 120.291 121.377 -1.086 RESID 66 (W): HA 4.474 4.474 4.600 -0.126 RESID 66 (W): CA 56.009 56.009 58.465 -2.456 RESID 66 (W): H 7.834 7.834 7.952 -0.118 RESID 69 (H): C 176.475 176.475 174.835 1.640 RESID 69 (H): CA 56.029 56.029 54.722 1.307 RESID 70 (R): N 121.733 121.733 125.438 -3.705 RESID 70 (R): HA 3.497 3.497 4.281 -0.784 RESID 70 (R): C 175.806 175.806 175.171 0.635 RESID 70 (R): CA 57.342 57.342 56.501 0.841 RESID 70 (R): H 8.527 8.527 8.348 0.179 RESID 71 (D): N 116.800 116.800 121.908 -5.108 RESID 71 (D): C 175.213 175.213 176.394 -1.181 RESID 71 (D): CA 53.027 53.027 54.779 -1.752 RESID 71 (D): H 8.599 8.599 8.514 0.085 RESID 72 (Q): N 119.761 119.761 119.400 0.361 RESID 72 (Q): HA 4.522 4.522 4.510 0.012 RESID 72 (Q): C 172.972 172.972 175.465 -2.493 RESID 72 (Q): CA 53.807 53.807 55.377 -1.570 RESID 72 (Q): H 7.629 7.629 8.602 -0.973 RESID 73 (E): N 117.994 117.994 117.274 0.720 RESID 73 (E): C 176.011 176.011 176.021 -0.010 RESID 73 (E): CA 54.896 54.896 55.165 -0.269 RESID 73 (E): H 7.984 7.984 8.362 -0.378 RESID 74 (Y): N 120.098 120.098 120.098 0.000 RESID 74 (Y): HA 5.123 5.123 4.867 0.256 RESID 74 (Y): C 174.675 174.675 173.654 1.021 RESID 74 (Y): CA 56.742 56.742 57.182 -0.440 RESID 74 (Y): H 8.860 8.860 8.507 0.353 RESID 75 (E): N 123.539 123.539 123.545 -0.006 RESID 75 (E): HA 4.893 4.893 5.185 -0.292 RESID 75 (E): C 175.614 175.614 174.209 1.405 RESID 75 (E): CA 54.571 54.571 54.386 0.185 RESID 75 (E): H 9.321 9.321 9.009 0.312 RESID 76 (V): N 128.647 128.647 127.391 1.256 RESID 76 (V): HA 5.186 5.186 5.204 -0.018 RESID 76 (V): C 175.004 175.004 175.144 -0.140 RESID 76 (V): CA 60.376 60.376 60.093 0.283 RESID 76 (V): H 9.399 9.399 9.003 0.396 RESID 77 (T): N 126.297 126.297 122.159 4.138 RESID 77 (T): HA 5.223 5.223 4.591 0.632 RESID 77 (T): C 173.353 173.353 173.285 0.068 RESID 77 (T): CA 61.442 61.442 61.813 -0.371 RESID 77 (T): H 9.597 9.597 8.456 1.141 RESID 78 (W): N 125.914 125.914 127.644 -1.730 RESID 78 (W): HA 5.670 5.670 4.893 0.777 RESID 78 (W): C 174.723 174.723 174.220 0.503 RESID 78 (W): CA 48.205 48.205 55.312 -7.107 RESID 78 (W): H 9.173 9.173 9.212 -0.039 RESID 79 (Y): N 120.962 120.962 124.847 -3.885 RESID 79 (Y): HA 5.317 5.317 4.701 0.616 RESID 79 (Y): CA 56.699 56.699 57.944 -1.245 RESID 79 (Y): H 9.322 9.322 9.167 0.155 RESID 80 (I): N 125.201 125.201 124.263 0.938 RESID 80 (I): HA 5.929 5.929 4.137 1.792 RESID 80 (I): CA 43.836 43.836 60.698 -16.862 RESID 80 (I): H 9.634 9.634 8.067 1.567 RESID 86 (T): HA 3.629 3.629 3.819 -0.190 RESID 86 (T): C 175.273 175.273 176.382 -1.109 RESID 86 (T): CA 60.845 60.845 66.690 -5.845 RESID 87 (K): N 121.904 121.904 121.497 0.407 RESID 87 (K): HA 3.943 3.943 4.227 -0.284 RESID 87 (K): C 178.969 178.969 178.569 0.400 RESID 87 (K): CA 59.326 59.326 58.911 0.415 RESID 87 (K): H 7.728 7.728 8.148 -0.420 RESID 88 (C): N 121.877 121.877 118.318 3.559 RESID 88 (C): HA 3.934 3.934 4.181 -0.247 RESID 88 (C): C 178.168 178.168 176.805 1.363 RESID 88 (C): CA 65.201 65.201 61.802 3.399 RESID 88 (C): H 8.717 8.717 8.035 0.682 RESID 89 (A): N 120.872 120.872 123.555 -2.683 RESID 89 (A): HA 3.889 3.889 4.084 -0.195 RESID 89 (A): C 179.782 179.782 179.772 0.010 RESID 89 (A): CA 55.300 55.300 55.249 0.051 RESID 89 (A): H 9.009 9.009 7.985 1.024 RESID 90 (R): N 117.797 117.797 117.763 0.034 RESID 90 (R): HA 3.985 3.985 4.034 -0.049 RESID 90 (R): C 179.333 179.333 178.669 0.664 RESID 90 (R): CA 59.353 59.353 59.489 -0.136 RESID 90 (R): H 7.912 7.912 7.661 0.251 RESID 91 (D): N 121.892 121.892 119.326 2.566 RESID 91 (D): HA 4.475 4.475 4.455 0.020 RESID 91 (D): C 180.593 180.593 178.311 2.282 RESID 91 (D): CA 57.329 57.329 57.628 -0.299 RESID 91 (D): H 8.413 8.413 8.505 -0.092 RESID 92 (M): N 121.165 121.165 119.372 1.793 RESID 92 (M): HA 4.453 4.453 4.382 0.071 RESID 92 (M): C 177.594 177.594 177.600 -0.006 RESID 92 (M): CA 56.255 56.255 57.268 -1.013 RESID 92 (M): H 8.986 8.986 8.456 0.530 RESID 93 (A): N 124.315 124.315 121.739 2.576 RESID 93 (A): HA 3.818 3.818 3.974 -0.156 RESID 93 (A): C 179.351 179.351 179.605 -0.254 RESID 93 (A): CA 55.459 55.459 55.392 0.067 RESID 93 (A): H 8.090 8.090 8.522 -0.432 RESID 94 (T): N 115.375 115.375 115.564 -0.189 RESID 94 (T): HA 3.854 3.854 4.324 -0.470 RESID 94 (T): C 175.971 175.971 176.240 -0.269 RESID 94 (T): CA 66.140 66.140 66.724 -0.584 RESID 94 (T): H 7.908 7.908 7.827 0.081 RESID 95 (F): N 121.559 121.559 123.043 -1.484 RESID 95 (F): HA 4.189 4.189 4.196 -0.007 RESID 95 (F): C 178.456 178.456 176.593 1.863 RESID 95 (F): CA 61.307 61.307 61.221 0.086 RESID 95 (F): H 7.845 7.845 7.491 0.354 RESID 96 (L): N 120.614 120.614 120.423 0.191 RESID 96 (L): HA 3.751 3.751 3.502 0.249 RESID 96 (L): C 179.846 179.846 178.580 1.266 RESID 96 (L): CA 57.121 57.121 57.999 -0.879 RESID 96 (L): H 8.493 8.493 8.068 0.425 RESID 97 (Q): N 118.135 118.135 117.705 0.430 RESID 97 (Q): HA 4.072 4.072 4.023 0.049 RESID 97 (Q): C 177.940 177.940 177.527 0.413 RESID 97 (Q): CA 57.989 57.989 58.350 -0.361 RESID 97 (Q): H 7.971 7.971 8.328 -0.357 RESID 98 (E): N 115.676 115.676 118.930 -3.254 RESID 98 (E): HA 4.222 4.222 4.138 0.084 RESID 98 (E): C 176.364 176.364 177.938 -1.574 RESID 98 (E): CA 56.465 56.465 56.771 -0.306 RESID 98 (E): H 7.473 7.473 7.970 -0.497 RESID 99 (N): N 121.312 121.312 117.353 3.959 RESID 99 (N): HA 4.986 4.986 4.486 0.500 RESID 99 (N): C 174.155 174.155 174.873 -0.718 RESID 99 (N): CA 51.958 51.958 54.659 -2.701 RESID 99 (N): H 7.520 7.520 7.829 -0.309 RESID 100 (T): N 111.032 111.032 112.325 -1.293 RESID 100 (T): HA 4.438 4.438 3.814 0.624 RESID 100 (T): C 174.600 174.600 173.908 0.692 RESID 100 (T): CA 63.613 63.613 62.845 0.768 RESID 100 (T): H 7.985 7.985 7.448 0.537 RESID 101 (H): C 173.419 173.419 173.644 -0.225 RESID 101 (H): CA 56.546 56.546 57.928 -1.383 RESID 102 (V): N 123.373 123.373 117.628 5.745 RESID 102 (V): HA 4.643 4.643 5.166 -0.523 RESID 102 (V): C 174.248 174.248 174.708 -0.460 RESID 102 (V): CA 61.015 61.015 59.952 1.063 RESID 102 (V): H 7.561 7.561 7.473 0.088 RESID 103 (T): N 119.261 119.261 119.395 -0.134 RESID 103 (T): HA 4.702 4.702 5.145 -0.443 RESID 103 (T): C 173.198 173.198 173.601 -0.403 RESID 103 (T): CA 59.956 59.956 59.766 0.190 RESID 103 (T): H 8.370 8.370 8.743 -0.373 RESID 104 (L): N 128.085 128.085 124.902 3.183 RESID 104 (L): HA 5.123 5.123 4.938 0.185 RESID 104 (L): C 175.009 175.009 175.226 -0.217 RESID 104 (L): CA 53.231 53.231 53.526 -0.295 RESID 104 (L): H 9.373 9.373 8.537 0.836 RESID 105 (T): N 126.064 126.064 120.272 5.792 RESID 105 (T): HA 4.560 4.560 4.882 -0.322 RESID 105 (T): C 171.873 171.873 174.366 -2.493 RESID 105 (T): CA 61.546 61.546 61.264 0.282 RESID 105 (T): H 8.561 8.561 9.024 -0.463 RESID 106 (I): N 125.679 125.679 125.477 0.202 RESID 106 (I): HA 4.207 4.207 4.455 -0.248 RESID 106 (I): C 172.536 172.536 174.746 -2.210 RESID 106 (I): CA 59.887 59.887 62.596 -2.709 RESID 106 (I): H 9.190 9.190 8.411 0.779 RESID 107 (F): N 126.337 126.337 126.075 0.262 RESID 107 (F): HA 5.256 5.256 5.635 -0.379 RESID 107 (F): C 175.694 175.694 175.370 0.324 RESID 107 (F): CA 56.342 56.342 55.642 0.700 RESID 107 (F): H 9.135 9.135 9.319 -0.184 RESID 108 (V): N 118.789 118.789 122.854 -4.065 RESID 108 (V): HA 5.020 5.020 4.441 0.579 RESID 108 (V): C 176.539 176.539 174.745 1.794 RESID 108 (V): CA 58.498 58.498 61.281 -2.783 RESID 108 (V): H 8.936 8.936 8.249 0.687 RESID 109 (A): N 129.108 129.108 129.968 -0.860 RESID 109 (A): HA 4.524 4.524 4.789 -0.265 RESID 109 (A): C 175.933 175.933 177.559 -1.626 RESID 109 (A): CA 55.038 55.038 52.361 2.677 RESID 109 (A): H 8.509 8.509 8.656 -0.147 RESID 110 (R): N 110.165 110.165 120.956 -10.791 RESID 110 (R): HA 4.505 4.505 4.414 0.091 RESID 110 (R): C 175.120 175.120 175.673 -0.553 RESID 110 (R): CA 54.555 54.555 56.469 -1.914 RESID 110 (R): H 6.677 6.677 8.035 -1.358 RESID 111 (L): N 119.767 119.767 126.492 -6.725 RESID 111 (L): HA 4.515 4.515 4.713 -0.198 RESID 111 (L): CA 53.198 53.198 55.353 -2.155 RESID 111 (L): H 7.031 7.031 8.801 -1.770 RESID 117 (P): C 178.666 178.666 176.988 1.678 RESID 117 (P): CA 64.996 64.996 63.990 1.006 RESID 118 (D): N 118.659 118.659 117.939 0.720 RESID 118 (D): HA 4.434 4.434 4.701 -0.267 RESID 118 (D): C 178.263 178.263 177.708 0.555 RESID 118 (D): CA 56.740 56.740 56.425 0.316 RESID 118 (D): H 8.215 8.215 8.298 -0.083 RESID 119 (Y): N 122.818 122.818 120.924 1.894 RESID 119 (Y): HA 4.204 4.204 4.170 0.034 RESID 119 (Y): C 177.538 177.538 177.191 0.347 RESID 119 (Y): CA 60.942 60.942 61.011 -0.069 RESID 119 (Y): H 7.994 7.994 7.690 0.304 RESID 120 (Q): N 117.143 117.143 117.944 -0.801 RESID 120 (Q): HA 3.508 3.508 3.671 -0.163 RESID 120 (Q): C 177.702 177.702 178.198 -0.496 RESID 120 (Q): CA 58.986 58.986 59.048 -0.062 RESID 120 (Q): H 7.898 7.898 8.453 -0.555 RESID 121 (E): N 117.707 117.707 117.943 -0.236 RESID 121 (E): HA 3.891 3.891 4.004 -0.113 RESID 121 (E): C 178.815 178.815 178.648 0.167 RESID 121 (E): CA 58.603 58.603 58.867 -0.264 RESID 121 (E): H 7.829 7.829 7.746 0.083 RESID 122 (A): N 123.710 123.710 122.589 1.121 RESID 122 (A): HA 3.900 3.900 4.090 -0.190 RESID 122 (A): C 180.296 180.296 179.733 0.563 RESID 122 (A): CA 54.949 54.949 54.759 0.190 RESID 122 (A): H 7.881 7.881 7.750 0.131 RESID 123 (L): N 119.307 119.307 118.019 1.288 RESID 123 (L): HA 3.791 3.791 3.840 -0.049 RESID 123 (L): C 179.075 179.075 179.013 0.062 RESID 123 (L): CA 57.537 57.537 57.590 -0.053 RESID 123 (L): H 8.073 8.073 7.900 0.173 RESID 124 (R): N 118.146 118.146 117.784 0.362 RESID 124 (R): HA 3.832 3.832 3.903 -0.071 RESID 124 (R): C 179.745 179.745 178.429 1.316 RESID 124 (R): CA 60.155 60.155 59.615 0.540 RESID 124 (R): H 8.074 8.074 7.736 0.338 RESID 125 (S): N 117.399 117.399 115.561 1.838 RESID 125 (S): HA 4.151 4.151 4.229 -0.078 RESID 125 (S): C 176.389 176.389 176.135 0.254 RESID 125 (S): CA 54.752 54.752 61.894 -7.142 RESID 125 (S): H 8.471 8.471 7.424 1.047 RESID 126 (L): N 125.924 125.924 121.700 4.224 RESID 126 (L): HA 3.970 3.970 3.963 0.007 RESID 126 (L): C 177.721 177.721 178.234 -0.513 RESID 126 (L): CA 57.423 57.423 58.594 -1.171 RESID 126 (L): H 7.621 7.621 7.486 0.135 RESID 127 (A): N 122.932 122.932 120.823 2.109 RESID 127 (A): HA 4.676 4.676 4.383 0.293 RESID 127 (A): C 182.614 182.614 179.335 3.279 RESID 127 (A): CA 53.974 53.974 54.426 -0.452 RESID 127 (A): H 7.973 7.973 7.580 0.393 RESID 128 (Q): N 120.408 120.408 117.561 2.847 RESID 128 (Q): HA 4.029 4.029 4.095 -0.066 RESID 128 (Q): C 177.613 177.613 176.667 0.946 RESID 128 (Q): CA 58.051 58.051 58.152 -0.101 RESID 128 (Q): H 8.690 8.690 7.740 0.950 RESID 129 (A): N 120.391 120.391 121.528 -1.137 RESID 129 (A): HA 4.283 4.283 4.299 -0.016 RESID 129 (A): C 177.019 177.019 177.992 -0.973 RESID 129 (A): CA 52.171 52.171 53.140 -0.969 RESID 129 (A): H 7.542 7.542 7.468 0.074 RESID 130 (G): N 104.533 104.533 104.460 0.073 RESID 130 (G): C 175.291 175.291 172.220 3.071 RESID 130 (G): CA 44.275 44.275 44.943 -0.667 RESID 130 (G): H 7.760 7.760 8.157 -0.397 RESID 131 (A): N 124.759 124.759 122.149 2.610 RESID 131 (A): HA 4.587 4.587 5.563 -0.976 RESID 131 (A): C 177.045 177.045 175.467 1.578 RESID 131 (A): CA 51.614 51.614 50.280 1.334 RESID 131 (A): H 7.543 7.543 7.739 -0.196 RESID 132 (T): N 120.565 120.565 115.933 4.632 RESID 132 (T): HA 4.293 4.293 4.555 -0.262 RESID 132 (T): C 172.940 172.940 173.069 -0.129 RESID 132 (T): CA 62.285 62.285 62.057 0.228 RESID 132 (T): H 7.983 7.983 8.678 -0.695 RESID 133 (I): N 128.874 128.874 127.370 1.504 RESID 133 (I): HA 4.705 4.705 4.698 0.007 RESID 133 (I): C 173.707 173.707 174.728 -1.021 RESID 133 (I): CA 59.898 59.898 60.218 -0.320 RESID 133 (I): H 8.641 8.641 8.506 0.135 RESID 134 (K): N 125.904 125.904 126.756 -0.852 RESID 134 (K): HA 4.490 4.490 4.598 -0.108 RESID 134 (K): C 174.736 174.736 174.356 0.380 RESID 134 (K): CA 53.906 53.906 53.605 0.301 RESID 134 (K): H 8.878 8.878 8.374 0.504 RESID 135 (I): N 121.444 121.444 122.645 -1.201 RESID 135 (I): HA 4.644 4.644 4.167 0.477 RESID 135 (I): C 177.563 177.563 177.649 -0.086 RESID 135 (I): CA 56.834 56.834 60.824 -3.990 RESID 135 (I): H 8.601 8.601 8.746 -0.145 RESID 136 (M): N 124.557 124.557 124.601 -0.044 RESID 136 (M): HA 3.741 3.741 4.646 -0.905 RESID 136 (M): C 174.070 174.070 174.091 -0.021 RESID 136 (M): CA 58.298 58.298 57.212 1.087 RESID 136 (M): H 8.550 8.550 8.322 0.228 RESID 137 (N): N 126.678 126.678 120.707 5.971 RESID 137 (N): HA 5.008 5.008 5.086 -0.078 RESID 137 (N): C 174.733 174.733 175.934 -1.201 RESID 137 (N): CA 50.894 50.894 52.221 -1.327 RESID 137 (N): H 9.480 9.480 8.169 1.311 RESID 138 (Y): N 123.587 123.587 122.912 0.675 RESID 138 (Y): HA 3.841 3.841 4.510 -0.669 RESID 138 (Y): C 176.154 176.154 176.716 -0.562 RESID 138 (Y): CA 63.811 63.811 62.288 1.524 RESID 138 (Y): H 9.914 9.914 8.765 1.149 RESID 139 (D): N 116.024 116.024 117.838 -1.814 RESID 139 (D): HA 4.116 4.116 4.383 -0.267 RESID 139 (D): C 179.067 179.067 177.818 1.249 RESID 139 (D): CA 57.491 57.491 57.102 0.389 RESID 139 (D): H 8.976 8.976 8.824 0.152 RESID 140 (E): N 118.087 118.087 120.130 -2.043 RESID 140 (E): HA 3.826 3.826 4.048 -0.222 RESID 140 (E): C 178.692 178.692 177.983 0.709 RESID 140 (E): CA 60.600 60.600 58.531 2.069 RESID 140 (E): H 7.540 7.540 8.135 -0.595 RESID 141 (F): N 119.608 119.608 120.278 -0.670 RESID 141 (F): HA 3.788 3.788 4.302 -0.514 RESID 141 (F): C 176.881 176.881 178.107 -1.226 RESID 141 (F): CA 62.703 62.703 61.759 0.944 RESID 141 (F): H 8.032 8.032 7.557 0.475 RESID 142 (Q): N 118.759 118.759 119.265 -0.506 RESID 142 (Q): HA 4.021 4.021 4.079 -0.058 RESID 142 (Q): C 177.945 177.945 178.065 -0.120 RESID 142 (Q): CA 58.779 58.779 59.108 -0.329 RESID 142 (Q): H 8.223 8.223 8.661 -0.438 RESID 143 (H): N 120.774 120.774 120.252 0.522 RESID 143 (H): HA 3.978 3.978 4.420 -0.442 RESID 143 (H): C 177.147 177.147 177.411 -0.264 RESID 143 (H): CA 59.367 59.367 59.726 -0.359 RESID 143 (H): H 7.924 7.924 7.677 0.247 RESID 144 (C): N 117.600 117.600 119.885 -2.285 RESID 144 (C): HA 3.838 3.838 4.288 -0.450 RESID 144 (C): C 176.233 176.233 176.896 -0.663 RESID 144 (C): CA 62.852 62.852 63.187 -0.335 RESID 144 (C): H 7.892 7.892 8.455 -0.563 RESID 145 (W): N 120.806 120.806 121.362 -0.556 RESID 145 (W): HA 3.269 3.269 3.946 -0.677 RESID 145 (W): C 177.085 177.085 177.433 -0.348 RESID 145 (W): CA 59.453 59.453 60.493 -1.040 RESID 145 (W): H 8.201 8.201 8.874 -0.673 RESID 146 (S): N 111.555 111.555 114.028 -2.473 RESID 146 (S): C 176.199 176.199 176.384 -0.185 RESID 146 (S): CA 60.827 60.827 60.991 -0.164 RESID 146 (S): H 8.032 8.032 7.676 0.356 RESID 147 (K): N 115.563 115.563 122.670 -7.107 RESID 147 (K): HA 3.974 3.974 4.089 -0.115 RESID 147 (K): C 177.448 177.448 178.054 -0.606 RESID 147 (K): CA 55.464 55.464 57.814 -2.350 RESID 147 (K): H 7.684 7.684 7.617 0.068 RESID 148 (F): N 113.648 113.648 116.813 -3.165 RESID 148 (F): HA 4.477 4.477 4.327 0.150 RESID 148 (F): C 174.293 174.293 176.061 -1.768 RESID 148 (F): CA 58.180 58.180 60.033 -1.853 RESID 148 (F): H 8.134 8.134 8.220 -0.086 RESID 149 (V): N 119.139 119.139 116.325 2.814 RESID 149 (V): HA 4.109 4.109 3.888 0.221 RESID 149 (V): C 175.690 175.690 175.764 -0.074 RESID 149 (V): CA 60.309 60.309 60.667 -0.358 RESID 149 (V): H 6.787 6.787 7.289 -0.502 RESID 150 (Y): N 129.042 129.042 124.559 4.483 RESID 150 (Y): HA 4.564 4.564 4.231 0.333 RESID 150 (Y): C 173.826 173.826 176.345 -2.519 RESID 150 (Y): CA 55.580 55.580 59.729 -4.149 RESID 150 (Y): H 8.552 8.552 8.329 0.223 RESID 151 (S): N 119.931 119.931 114.716 5.215 RESID 151 (S): HA 4.585 4.585 3.806 0.779 RESID 151 (S): C 176.209 176.209 173.569 2.640 RESID 151 (S): CA 57.497 57.497 60.036 -2.539 RESID 151 (S): H 7.787 7.787 7.782 0.005 RESID 152 (Q): N 120.381 120.381 116.572 3.809 RESID 152 (Q): HA 3.715 3.715 4.014 -0.299 RESID 152 (Q): C 175.787 175.787 175.496 0.291 RESID 152 (Q): CA 56.476 56.476 56.234 0.242 RESID 152 (Q): H 8.386 8.386 7.658 0.728 RESID 153 (G): N 106.086 106.086 105.503 0.583 RESID 153 (G): C 174.309 174.309 173.867 0.442 RESID 153 (G): CA 44.902 44.902 44.642 0.260 RESID 153 (G): H 8.047 8.047 8.029 0.018 RESID 154 (A): N 125.790 125.790 122.841 2.949 RESID 154 (A): HA 4.582 4.582 4.610 -0.028 RESID 154 (A): C 176.022 176.022 176.114 -0.092 RESID 154 (A): CA 49.894 49.894 50.020 -0.126 RESID 154 (A): H 7.562 7.562 7.855 -0.293 RESID 155 (P): C 175.578 175.578 175.178 0.400 RESID 155 (P): CA 61.661 61.661 62.451 -0.790 RESID 156 (F): N 121.116 121.116 124.511 -3.395 RESID 156 (F): HA 2.346 2.346 4.097 -1.751 RESID 156 (F): C 174.254 174.254 173.737 0.517 RESID 156 (F): CA 56.414 56.414 56.990 -0.576 RESID 156 (F): H 8.288 8.288 8.117 0.171 RESID 157 (Q): N 129.600 129.600 126.654 2.946 RESID 157 (Q): HA 4.306 4.306 4.753 -0.447 RESID 157 (Q): C 171.628 171.628 173.955 -2.327 RESID 157 (Q): CA 50.515 50.515 52.167 -1.652 RESID 157 (Q): H 7.205 7.205 7.830 -0.625 RESID 158 (P): C 175.224 175.224 175.254 -0.030 RESID 158 (P): CA 61.723 61.723 62.459 -0.736 RESID 159 (W): N 117.795 117.795 122.504 -4.709 RESID 159 (W): HA 4.698 4.698 4.734 -0.036 RESID 159 (W): C 175.906 175.906 177.043 -1.137 RESID 159 (W): CA 54.528 54.528 56.809 -2.281 RESID 159 (W): H 5.628 5.628 7.508 -1.880 RESID 160 (D): N 122.363 122.363 123.054 -0.691 RESID 160 (D): HA 4.323 4.323 4.593 -0.270 RESID 160 (D): C 177.598 177.598 176.743 0.855 RESID 160 (D): CA 55.395 55.395 54.527 0.868 RESID 160 (D): H 8.766 8.766 8.528 0.238 RESID 161 (G): N 111.982 111.982 107.661 4.321 RESID 161 (G): C 173.833 173.833 175.018 -1.185 RESID 161 (G): CA 45.382 45.382 44.981 0.401 RESID 161 (G): H 8.887 8.887 7.938 0.949 RESID 162 (L): N 121.971 121.971 121.324 0.647 RESID 162 (L): HA 4.272 4.272 4.188 0.084 RESID 162 (L): C 179.345 179.345 177.372 1.973 RESID 162 (L): CA 60.554 60.554 58.100 2.454 RESID 162 (L): H 7.078 7.078 8.196 -1.118 RESID 163 (D): N 118.366 118.366 118.601 -0.235 RESID 163 (D): HA 4.459 4.459 4.564 -0.105 RESID 163 (D): C 178.182 178.182 178.848 -0.666 RESID 163 (D): CA 57.108 57.108 57.386 -0.278 RESID 163 (D): H 8.679 8.679 8.472 0.207 RESID 164 (E): N 121.998 121.998 118.323 3.675 RESID 164 (E): HA 3.935 3.935 4.271 -0.336 RESID 164 (E): C 180.355 180.355 178.994 1.361 RESID 164 (E): CA 59.614 59.614 59.286 0.328 RESID 164 (E): H 8.374 8.374 8.572 -0.198 RESID 165 (H): N 120.268 120.268 118.875 1.393 RESID 165 (H): HA 4.602 4.602 4.558 0.044 RESID 165 (H): C 178.924 178.924 177.756 1.168 RESID 165 (H): CA 59.393 59.393 59.052 0.341 RESID 165 (H): H 8.707 8.707 8.453 0.254 RESID 166 (S): N 118.252 118.252 116.736 1.516 RESID 166 (S): HA 4.400 4.400 4.381 0.019 RESID 166 (S): C 177.421 177.421 176.660 0.761 RESID 166 (S): CA 63.202 63.202 61.969 1.233 RESID 166 (S): H 8.649 8.649 8.734 -0.085 RESID 167 (Q): N 121.647 121.647 120.286 1.361 RESID 167 (Q): HA 4.176 4.176 4.178 -0.002 RESID 167 (Q): C 179.643 179.643 178.050 1.593 RESID 167 (Q): CA 58.782 58.782 58.214 0.568 RESID 167 (Q): H 8.645 8.645 7.987 0.658 RESID 168 (A): N 124.242 124.242 123.138 1.104 RESID 168 (A): HA 4.249 4.249 4.140 0.109 RESID 168 (A): C 181.949 181.949 179.583 2.366 RESID 168 (A): CA 54.880 54.880 54.673 0.207 RESID 168 (A): H 8.092 8.092 7.636 0.456 RESID 169 (L): N 120.509 120.509 118.452 2.057 RESID 169 (L): HA 4.087 4.087 4.008 0.079 RESID 169 (L): C 179.159 179.159 178.834 0.325 RESID 169 (L): CA 57.603 57.603 57.066 0.537 RESID 169 (L): H 8.526 8.526 8.237 0.289 RESID 170 (S): N 117.410 117.410 115.102 2.308 RESID 170 (S): HA 4.128 4.128 4.142 -0.014 RESID 170 (S): C 178.370 178.370 177.022 1.348 RESID 170 (S): CA 62.240 62.240 62.313 -0.073 RESID 170 (S): H 8.853 8.853 8.296 0.557 RESID 171 (G): N 111.058 111.058 108.087 2.971 RESID 171 (G): C 176.376 176.376 175.685 0.691 RESID 171 (G): CA 46.673 46.673 46.853 -0.180 RESID 171 (G): H 8.175 8.175 7.941 0.234 RESID 172 (R): N 123.131 123.131 121.011 2.120 RESID 172 (R): HA 4.191 4.191 4.157 0.034 RESID 172 (R): C 178.807 178.807 178.317 0.490 RESID 172 (R): CA 58.189 58.189 58.203 -0.014 RESID 172 (R): H 7.578 7.578 7.323 0.255 RESID 173 (L): N 120.594 120.594 120.307 0.287 RESID 173 (L): HA 3.992 3.992 4.172 -0.180 RESID 173 (L): C 178.396 178.396 178.245 0.151 RESID 173 (L): CA 57.461 57.461 58.121 -0.660 RESID 173 (L): H 8.813 8.813 7.679 1.134 RESID 174 (G): N 105.456 105.456 105.998 -0.542 RESID 174 (G): C 176.170 176.170 176.034 0.136 RESID 174 (G): CA 46.641 46.641 46.666 -0.025 RESID 174 (G): H 8.221 8.221 7.716 0.505 RESID 175 (E): N 120.171 120.171 121.906 -1.735 RESID 175 (E): HA 4.080 4.080 3.989 0.091 RESID 175 (E): C 179.100 179.100 178.765 0.335 RESID 175 (E): CA 58.450 58.450 58.503 -0.053 RESID 175 (E): H 7.478 7.478 7.521 -0.043 RESID 176 (I): N 119.642 119.642 119.785 -0.143 RESID 176 (I): HA 3.680 3.680 3.643 0.037 RESID 176 (I): C 177.560 177.560 177.313 0.247 RESID 176 (I): CA 64.476 64.476 65.311 -0.835 RESID 176 (I): H 7.755 7.755 7.541 0.214 RESID 177 (L): N 116.019 116.019 118.910 -2.891 RESID 177 (L): HA 4.091 4.091 4.313 -0.222 RESID 177 (L): C 177.520 177.520 177.962 -0.442 RESID 177 (L): CA 55.252 55.252 56.920 -1.668 RESID 177 (L): H 8.067 8.067 7.423 0.644 RESID 178 (R): N 118.755 118.755 118.310 0.445 RESID 178 (R): HA 4.139 4.139 4.098 0.041 RESID 178 (R): C 175.953 175.953 177.133 -1.180 RESID 178 (R): CA 56.683 56.683 58.122 -1.439 RESID 178 (R): H 7.566 7.566 7.484 0.082 RESID 179 (H): N 120.648 120.648 116.640 4.008 RESID 179 (H): HA 4.612 4.612 4.668 -0.056 RESID 179 (H): C 174.365 174.365 173.487 0.878 RESID 179 (H): CA 55.781 55.781 54.867 0.914 RESID 179 (H): H 8.140 8.140 8.075 0.065 N HA C CA CB H RESID 3 (P): ----- ----- 2.405 3.045 ----- ----- RESID 4 (D): -5.473 -0.289 1.447 1.904 ----- -0.105 RESID 5 (T): 4.281 -0.558 2.041 0.727 ----- -0.530 RESID 6 (F): 2.099 -0.602 0.274 0.618 ----- -0.467 RESID 7 (S): 2.857 ----- 0.399 0.341 ----- 0.021 RESID 8 (Y): -1.522 -0.295 0.618 -1.032 ----- 0.254 RESID 9 (N): -0.839 -0.595 -0.655 2.269 ----- -0.154 RESID 10 (F): -0.012 -0.534 -3.614 -0.364 ----- 1.096 RESID 11 (N): -3.258 ----- 0.684 -0.735 ----- -1.456 RESID 12 (N): 2.051 -0.449 0.103 -2.718 ----- -1.937 RESID 13 (R): -0.403 -1.028 1.589 1.692 ----- -0.093 RESID 14 (P): ----- ----- -0.429 0.897 ----- ----- RESID 15 (I): -1.914 0.535 -0.716 -2.784 ----- -0.359 RESID 16 (L): 3.953 -0.149 1.522 1.227 ----- 0.701 RESID 17 (S): -3.940 ----- -0.896 -1.479 ----- -0.726 RESID 18 (R): -4.820 -0.269 1.304 0.528 ----- -0.220 RESID 21 (T): ----- -0.465 ----- ----- ----- ----- RESID 22 (V): ----- 0.469 ----- 0.353 ----- ----- RESID 24 (L): ----- 0.117 -1.195 0.969 ----- ----- RESID 25 (C): 9.445 -0.847 -0.901 0.052 ----- 0.873 RESID 26 (Y): 0.439 0.359 -1.111 -0.464 ----- 0.190 RESID 27 (E): -2.839 ----- -1.057 -0.554 ----- 0.537 RESID 28 (V): -2.315 0.535 -0.804 -1.720 ----- 0.008 RESID 29 (K): -1.124 0.592 0.661 0.557 ----- 0.121 RESID 30 (T): 3.236 0.183 -0.324 -0.344 ----- 0.187 RESID 31 (K): 0.668 -0.202 -0.755 -1.672 ----- 0.076 RESID 32 (G): 5.125 ----- -2.129 -0.236 ----- -0.061 RESID 33 (P): ----- ----- -0.019 -1.095 ----- ----- RESID 34 (S): 1.435 -0.096 -1.003 0.217 ----- 0.654 RESID 35 (R): 1.405 0.124 -1.575 -1.921 ----- -0.338 RESID 37 (P): ----- ----- -0.544 0.982 ----- ----- RESID 38 (L): 6.757 -0.113 -1.753 0.222 ----- 0.257 RESID 39 (D): 0.143 -0.035 -0.652 -2.334 ----- -0.123 RESID 40 (A): 3.745 -0.079 1.041 -0.807 ----- 0.323 RESID 41 (K): -1.385 -0.175 1.002 0.167 ----- -0.237 RESID 42 (I): 0.087 0.320 0.076 -0.625 ----- 0.095 RESID 43 (F): -1.715 -0.026 0.216 -0.252 ----- -0.066 RESID 44 (R): -3.269 0.433 -0.369 -0.419 ----- 0.272 RESID 45 (G): -1.760 ----- -2.290 0.966 ----- -0.829 RESID 46 (Q): -3.630 0.118 -0.298 -1.077 ----- -0.294 RESID 47 (V): -2.213 -0.447 -2.208 -1.448 ----- 0.789 RESID 49 (S): ----- ----- -1.706 -3.883 ----- ----- RESID 50 (E): 6.266 ----- -0.146 -2.182 ----- 0.138 RESID 51 (D): 3.334 ----- 0.925 -0.223 ----- 0.135 RESID 52 (K): -7.249 -0.358 0.672 0.977 ----- -0.822 RESID 53 (Y): 5.308 0.177 -0.010 -3.472 ----- 0.713 RESID 54 (H): 3.452 0.393 0.475 -4.283 ----- 0.034 RESID 56 (E): ----- ----- 2.773 4.242 ----- ----- RESID 57 (M): -6.252 -0.208 2.548 -1.930 ----- -1.434 RESID 58 (R): 4.400 -0.487 1.151 0.863 ----- -0.824 RESID 59 (F): 0.745 -0.591 -0.114 1.403 ----- 0.424 RESID 60 (L): -0.353 -0.338 1.093 -0.579 ----- -0.133 RESID 61 (S): -0.168 0.023 0.673 -1.431 ----- -0.246 RESID 62 (L): 6.295 -0.536 -0.038 -0.271 ----- 0.028 RESID 63 (V): -3.571 -0.424 0.734 -1.420 ----- 0.280 RESID 64 (S): 0.361 ----- 0.790 0.003 ----- -0.715 RESID 65 (K): 2.946 -0.332 1.161 0.470 ----- -0.269 RESID 66 (W): -1.086 -0.126 ----- -2.456 ----- -0.118 RESID 69 (H): ----- ----- 1.640 1.307 ----- ----- RESID 70 (R): -3.705 -0.784 0.635 0.841 ----- 0.179 RESID 71 (D): -5.108 ----- -1.181 -1.752 ----- 0.085 RESID 72 (Q): 0.361 0.012 -2.493 -1.570 ----- -0.973 RESID 73 (E): 0.720 ----- -0.010 -0.269 ----- -0.378 RESID 74 (Y): 0.000 0.256 1.021 -0.440 ----- 0.353 RESID 75 (E): -0.006 -0.292 1.405 0.185 ----- 0.312 RESID 76 (V): 1.256 -0.018 -0.140 0.283 ----- 0.396 RESID 77 (T): 4.138 0.632 0.068 -0.371 ----- 1.141 RESID 78 (W): -1.730 0.777 0.503 -7.107 ----- -0.039 RESID 79 (Y): -3.885 0.616 ----- -1.245 ----- 0.155 RESID 80 (I): 0.938 1.792 ----- -16.862 ----- 1.567 RESID 86 (T): ----- -0.190 -1.109 -5.845 ----- ----- RESID 87 (K): 0.407 -0.284 0.400 0.415 ----- -0.420 RESID 88 (C): 3.559 -0.247 1.363 3.399 ----- 0.682 RESID 89 (A): -2.683 -0.195 0.010 0.051 ----- 1.024 RESID 90 (R): 0.034 -0.049 0.664 -0.136 ----- 0.251 RESID 91 (D): 2.566 0.020 2.282 -0.299 ----- -0.092 RESID 92 (M): 1.793 0.071 -0.006 -1.013 ----- 0.530 RESID 93 (A): 2.576 -0.156 -0.254 0.067 ----- -0.432 RESID 94 (T): -0.189 -0.470 -0.269 -0.584 ----- 0.081 RESID 95 (F): -1.484 -0.007 1.863 0.086 ----- 0.354 RESID 96 (L): 0.191 0.249 1.266 -0.879 ----- 0.425 RESID 97 (Q): 0.430 0.049 0.413 -0.361 ----- -0.357 RESID 98 (E): -3.254 0.084 -1.574 -0.306 ----- -0.497 RESID 99 (N): 3.959 0.500 -0.718 -2.701 ----- -0.309 RESID 100 (T): -1.293 0.624 0.692 0.768 ----- 0.537 RESID 101 (H): ----- ----- -0.225 -1.383 ----- ----- RESID 102 (V): 5.745 -0.523 -0.460 1.063 ----- 0.088 RESID 103 (T): -0.134 -0.443 -0.403 0.190 ----- -0.373 RESID 104 (L): 3.183 0.185 -0.217 -0.295 ----- 0.836 RESID 105 (T): 5.792 -0.322 -2.493 0.282 ----- -0.463 RESID 106 (I): 0.202 -0.248 -2.210 -2.709 ----- 0.779 RESID 107 (F): 0.262 -0.379 0.324 0.700 ----- -0.184 RESID 108 (V): -4.065 0.579 1.794 -2.783 ----- 0.687 RESID 109 (A): -0.860 -0.265 -1.626 2.677 ----- -0.147 RESID 110 (R): -10.791 0.091 -0.553 -1.914 ----- -1.358 RESID 111 (L): -6.725 -0.198 ----- -2.155 ----- -1.770 RESID 117 (P): ----- ----- 1.678 1.006 ----- ----- RESID 118 (D): 0.720 -0.267 0.555 0.316 ----- -0.083 RESID 119 (Y): 1.894 0.034 0.347 -0.069 ----- 0.304 RESID 120 (Q): -0.801 -0.163 -0.496 -0.062 ----- -0.555 RESID 121 (E): -0.236 -0.113 0.167 -0.264 ----- 0.083 RESID 122 (A): 1.121 -0.190 0.563 0.190 ----- 0.131 RESID 123 (L): 1.288 -0.049 0.062 -0.053 ----- 0.173 RESID 124 (R): 0.362 -0.071 1.316 0.540 ----- 0.338 RESID 125 (S): 1.838 -0.078 0.254 -7.142 ----- 1.047 RESID 126 (L): 4.224 0.007 -0.513 -1.171 ----- 0.135 RESID 127 (A): 2.109 0.293 3.279 -0.452 ----- 0.393 RESID 128 (Q): 2.847 -0.066 0.946 -0.101 ----- 0.950 RESID 129 (A): -1.137 -0.016 -0.973 -0.969 ----- 0.074 RESID 130 (G): 0.073 ----- 3.071 -0.667 ----- -0.397 RESID 131 (A): 2.610 -0.976 1.578 1.334 ----- -0.196 RESID 132 (T): 4.632 -0.262 -0.129 0.228 ----- -0.695 RESID 133 (I): 1.504 0.007 -1.021 -0.320 ----- 0.135 RESID 134 (K): -0.852 -0.108 0.380 0.301 ----- 0.504 RESID 135 (I): -1.201 0.477 -0.086 -3.990 ----- -0.145 RESID 136 (M): -0.044 -0.905 -0.021 1.087 ----- 0.228 RESID 137 (N): 5.971 -0.078 -1.201 -1.327 ----- 1.311 RESID 138 (Y): 0.675 -0.669 -0.562 1.524 ----- 1.149 RESID 139 (D): -1.814 -0.267 1.249 0.389 ----- 0.152 RESID 140 (E): -2.043 -0.222 0.709 2.069 ----- -0.595 RESID 141 (F): -0.670 -0.514 -1.226 0.944 ----- 0.475 RESID 142 (Q): -0.506 -0.058 -0.120 -0.329 ----- -0.438 RESID 143 (H): 0.522 -0.442 -0.264 -0.359 ----- 0.247 RESID 144 (C): -2.285 -0.450 -0.663 -0.335 ----- -0.563 RESID 145 (W): -0.556 -0.677 -0.348 -1.040 ----- -0.673 RESID 146 (S): -2.473 ----- -0.185 -0.164 ----- 0.356 RESID 147 (K): -7.107 -0.115 -0.606 -2.350 ----- 0.068 RESID 148 (F): -3.165 0.150 -1.768 -1.853 ----- -0.086 RESID 149 (V): 2.814 0.221 -0.074 -0.358 ----- -0.502 RESID 150 (Y): 4.483 0.333 -2.519 -4.149 ----- 0.223 RESID 151 (S): 5.215 0.779 2.640 -2.539 ----- 0.005 RESID 152 (Q): 3.809 -0.299 0.291 0.242 ----- 0.728 RESID 153 (G): 0.583 ----- 0.442 0.260 ----- 0.018 RESID 154 (A): 2.949 -0.028 -0.092 -0.126 ----- -0.293 RESID 155 (P): ----- ----- 0.400 -0.790 ----- ----- RESID 156 (F): -3.395 -1.751 0.517 -0.576 ----- 0.171 RESID 157 (Q): 2.946 -0.447 -2.327 -1.652 ----- -0.625 RESID 158 (P): ----- ----- -0.030 -0.736 ----- ----- RESID 159 (W): -4.709 -0.036 -1.137 -2.281 ----- -1.880 RESID 160 (D): -0.691 -0.270 0.855 0.868 ----- 0.238 RESID 161 (G): 4.321 ----- -1.185 0.401 ----- 0.949 RESID 162 (L): 0.647 0.084 1.973 2.454 ----- -1.118 RESID 163 (D): -0.235 -0.105 -0.666 -0.278 ----- 0.207 RESID 164 (E): 3.675 -0.336 1.361 0.328 ----- -0.198 RESID 165 (H): 1.393 0.044 1.168 0.341 ----- 0.254 RESID 166 (S): 1.516 0.019 0.761 1.233 ----- -0.085 RESID 167 (Q): 1.361 -0.002 1.593 0.568 ----- 0.658 RESID 168 (A): 1.104 0.109 2.366 0.207 ----- 0.456 RESID 169 (L): 2.057 0.079 0.325 0.537 ----- 0.289 RESID 170 (S): 2.308 -0.014 1.348 -0.073 ----- 0.557 RESID 171 (G): 2.971 ----- 0.691 -0.180 ----- 0.234 RESID 172 (R): 2.120 0.034 0.490 -0.014 ----- 0.255 RESID 173 (L): 0.287 -0.180 0.151 -0.660 ----- 1.134 RESID 174 (G): -0.542 ----- 0.136 -0.025 ----- 0.505 RESID 175 (E): -1.735 0.091 0.335 -0.053 ----- -0.043 RESID 176 (I): -0.143 0.037 0.247 -0.835 ----- 0.214 RESID 177 (L): -2.891 -0.222 -0.442 -1.668 ----- 0.644 RESID 178 (R): 0.445 0.041 -1.180 -1.439 ----- 0.082 RESID 179 (H): 4.008 -0.056 0.878 0.914 ----- 0.065 DATA CS_STAT_INFO N RMS: 3.168 ppm Count: 145 Average Difference: -0.405 +/- 3.153 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 141 Average Difference: 0.070 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 154 Average Difference: -0.114 +/- 1.208 ppm DATA CS_STAT_INFO CA RMS: 2.149 ppm Count: 159 Average Difference: 0.535 +/- 2.089 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 145 Average Difference: -0.032 +/- 0.603 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.241 123.241 122.951 0.290 RESID 2 (D): C 174.657 174.657 175.639 -0.982 RESID 2 (D): CA 52.100 52.100 56.120 -4.020 RESID 2 (D): H 8.114 8.114 8.516 -0.402 RESID 3 (P): C 178.464 178.464 175.672 2.792 RESID 3 (P): CA 66.499 66.499 63.542 2.957 RESID 4 (D): N 118.258 118.258 122.325 -4.067 RESID 4 (D): HA 4.448 4.448 4.687 -0.239 RESID 4 (D): C 178.808 178.808 177.362 1.446 RESID 4 (D): CA 57.247 57.247 55.904 1.343 RESID 4 (D): H 8.509 8.509 8.508 0.001 RESID 5 (T): N 119.780 119.780 116.056 3.724 RESID 5 (T): HA 3.859 3.859 4.333 -0.474 RESID 5 (T): C 177.699 177.699 175.936 1.763 RESID 5 (T): CA 66.182 66.182 65.915 0.267 RESID 5 (T): H 8.150 8.150 8.502 -0.352 RESID 6 (F): N 124.329 124.329 121.841 2.488 RESID 6 (F): HA 4.204 4.204 4.553 -0.349 RESID 6 (F): C 176.665 176.665 176.172 0.493 RESID 6 (F): CA 61.800 61.800 61.636 0.164 RESID 6 (F): H 8.297 8.297 8.802 -0.505 RESID 7 (S): N 116.185 116.185 113.739 2.446 RESID 7 (S): C 176.138 176.138 175.910 0.228 RESID 7 (S): CA 61.480 61.480 61.233 0.247 RESID 7 (S): H 8.752 8.752 8.648 0.104 RESID 8 (Y): N 118.689 118.689 119.862 -1.173 RESID 8 (Y): HA 4.047 4.047 4.386 -0.339 RESID 8 (Y): C 177.077 177.077 176.031 1.046 RESID 8 (Y): CA 60.282 60.282 61.127 -0.845 RESID 8 (Y): H 7.967 7.967 7.600 0.367 RESID 9 (N): N 113.034 113.034 114.982 -1.948 RESID 9 (N): HA 4.230 4.230 4.543 -0.313 RESID 9 (N): C 175.101 175.101 176.718 -1.617 RESID 9 (N): CA 56.087 56.087 53.885 2.202 RESID 9 (N): H 7.577 7.577 7.802 -0.225 RESID 10 (F): N 117.719 117.719 117.804 -0.085 RESID 10 (F): HA 3.876 3.876 4.348 -0.472 RESID 10 (F): C 171.880 171.880 175.300 -3.420 RESID 10 (F): CA 58.762 58.762 59.449 -0.687 RESID 10 (F): H 8.655 8.655 7.451 1.204 RESID 11 (N): N 114.885 114.885 117.808 -2.923 RESID 11 (N): C 174.730 174.730 173.952 0.778 RESID 11 (N): CA 53.439 53.439 53.550 -0.111 RESID 11 (N): H 6.097 6.097 7.500 -1.403 RESID 12 (N): N 121.039 121.039 118.441 2.598 RESID 12 (N): HA 4.365 4.365 4.714 -0.349 RESID 12 (N): C 174.578 174.578 174.939 -0.361 RESID 12 (N): CA 51.417 51.417 51.796 -0.379 RESID 12 (N): H 6.688 6.688 8.996 -2.308 RESID 13 (R): N 119.646 119.646 120.134 -0.488 RESID 13 (R): HA 3.588 3.588 4.183 -0.595 RESID 13 (R): C 175.049 175.049 174.568 0.481 RESID 13 (R): CA 54.330 54.330 55.275 -0.945 RESID 13 (R): H 7.589 7.589 7.652 -0.063 RESID 14 (P): C 176.477 176.477 176.680 -0.203 RESID 14 (P): CA 63.180 63.180 62.601 0.579 RESID 15 (I): N 120.304 120.304 116.722 3.582 RESID 15 (I): HA 4.283 4.283 3.793 0.490 RESID 15 (I): C 175.956 175.956 176.258 -0.302 RESID 15 (I): CA 60.026 60.026 60.794 -0.768 RESID 15 (I): H 7.827 7.827 8.122 -0.295 RESID 16 (L): N 124.585 124.585 128.496 -3.911 RESID 16 (L): HA 4.301 4.301 4.269 0.032 RESID 16 (L): C 177.213 177.213 176.368 0.845 RESID 16 (L): CA 55.089 55.089 56.266 -1.177 RESID 16 (L): H 8.283 8.283 8.273 0.010 RESID 17 (S): N 115.176 115.176 120.039 -4.863 RESID 17 (S): C 173.733 173.733 172.994 0.739 RESID 17 (S): CA 57.371 57.371 57.747 -0.376 RESID 17 (S): H 7.782 7.782 8.349 -0.567 RESID 18 (R): N 122.072 122.072 119.464 2.608 RESID 18 (R): HA 4.204 4.204 4.352 -0.148 RESID 18 (R): C 176.524 176.524 176.474 0.050 RESID 18 (R): CA 55.944 55.944 55.434 0.510 RESID 18 (R): H 8.318 8.318 7.817 0.501 RESID 21 (T): HA 4.574 4.574 3.634 0.940 RESID 22 (V): HA 4.030 4.030 4.050 -0.020 RESID 22 (V): CA 61.772 61.772 62.124 -0.353 RESID 24 (L): HA 5.079 5.079 5.127 -0.048 RESID 24 (L): C 174.326 174.326 175.488 -1.162 RESID 24 (L): CA 54.203 54.203 54.175 0.028 RESID 25 (C): N 126.908 126.908 121.878 5.030 RESID 25 (C): HA 4.699 4.699 5.338 -0.639 RESID 25 (C): C 173.285 173.285 174.613 -1.328 RESID 25 (C): CA 57.086 57.086 59.237 -2.151 RESID 25 (C): H 9.325 9.325 8.638 0.687 RESID 26 (Y): N 120.745 120.745 122.279 -1.534 RESID 26 (Y): HA 6.300 6.300 5.945 0.355 RESID 26 (Y): C 173.449 173.449 174.429 -0.980 RESID 26 (Y): CA 54.582 54.582 54.638 -0.056 RESID 26 (Y): H 9.039 9.039 8.823 0.216 RESID 27 (E): N 118.222 118.222 119.250 -1.028 RESID 27 (E): C 175.348 175.348 175.806 -0.458 RESID 27 (E): CA 54.548 54.548 55.388 -0.840 RESID 27 (E): H 9.358 9.358 8.940 0.418 RESID 28 (V): N 124.182 124.182 124.120 0.062 RESID 28 (V): HA 4.914 4.914 4.828 0.086 RESID 28 (V): C 174.085 174.085 175.022 -0.937 RESID 28 (V): CA 61.231 61.231 60.805 0.426 RESID 28 (V): H 9.479 9.479 9.382 0.097 RESID 29 (K): N 127.566 127.566 124.897 2.669 RESID 29 (K): HA 5.391 5.391 4.865 0.526 RESID 29 (K): C 175.631 175.631 175.265 0.366 RESID 29 (K): CA 54.136 54.136 53.550 0.586 RESID 29 (K): H 9.151 9.151 8.729 0.421 RESID 30 (T): N 118.721 118.721 110.623 8.098 RESID 30 (T): HA 4.617 4.617 4.196 0.421 RESID 30 (T): C 173.948 173.948 175.302 -1.354 RESID 30 (T): CA 61.228 61.228 59.714 1.514 RESID 30 (T): H 8.615 8.615 7.989 0.626 RESID 31 (K): N 125.634 125.634 120.735 4.899 RESID 31 (K): HA 3.868 3.868 4.112 -0.244 RESID 31 (K): C 176.799 176.799 176.918 -0.119 RESID 31 (K): CA 56.250 56.250 57.660 -1.410 RESID 31 (K): H 8.400 8.400 8.162 0.238 RESID 32 (G): N 111.069 111.069 107.492 3.577 RESID 32 (G): C 171.007 171.007 171.818 -0.811 RESID 32 (G): CA 44.006 44.006 44.564 -0.558 RESID 32 (G): H 8.170 8.170 7.836 0.334 RESID 33 (P): C 176.964 176.964 176.460 0.504 RESID 33 (P): CA 62.675 62.675 62.450 0.225 RESID 34 (S): N 117.301 117.301 118.961 -1.660 RESID 34 (S): HA 4.372 4.372 4.528 -0.156 RESID 34 (S): C 173.728 173.728 175.219 -1.491 RESID 34 (S): CA 57.933 57.933 57.755 0.178 RESID 34 (S): H 8.383 8.383 8.326 0.057 RESID 35 (R): N 123.829 123.829 120.062 3.767 RESID 35 (R): HA 4.572 4.572 4.311 0.261 RESID 35 (R): C 173.256 173.256 176.030 -2.774 RESID 35 (R): CA 53.217 53.217 58.246 -5.029 RESID 35 (R): H 8.153 8.153 8.552 -0.399 RESID 37 (P): C 176.060 176.060 176.733 -0.673 RESID 37 (P): CA 63.234 63.234 62.368 0.866 RESID 38 (L): N 126.508 126.508 118.996 7.512 RESID 38 (L): HA 4.139 4.139 4.220 -0.081 RESID 38 (L): C 176.490 176.490 177.113 -0.623 RESID 38 (L): CA 55.202 55.202 55.388 -0.186 RESID 38 (L): H 8.347 8.347 8.030 0.317 RESID 39 (D): N 120.060 120.060 118.919 1.141 RESID 39 (D): HA 4.371 4.371 4.626 -0.255 RESID 39 (D): C 175.525 175.525 176.581 -1.056 RESID 39 (D): CA 53.948 53.948 54.798 -0.850 RESID 39 (D): H 8.299 8.299 8.339 -0.040 RESID 40 (A): N 123.020 123.020 122.213 0.807 RESID 40 (A): HA 4.366 4.366 4.537 -0.171 RESID 40 (A): C 177.243 177.243 176.752 0.491 RESID 40 (A): CA 51.583 51.583 51.843 -0.260 RESID 40 (A): H 7.972 7.972 8.059 -0.087 RESID 41 (K): N 120.582 120.582 124.882 -4.300 RESID 41 (K): HA 4.350 4.350 4.579 -0.229 RESID 41 (K): C 175.874 175.874 174.458 1.416 RESID 41 (K): CA 56.520 56.520 56.533 -0.013 RESID 41 (K): H 8.286 8.286 8.574 -0.288 RESID 42 (I): N 119.815 119.815 119.558 0.257 RESID 42 (I): HA 4.878 4.878 5.314 -0.436 RESID 42 (I): C 174.828 174.828 175.168 -0.340 RESID 42 (I): CA 59.878 59.878 59.948 -0.070 RESID 42 (I): H 7.830 7.830 7.747 0.083 RESID 43 (F): N 126.131 126.131 127.144 -1.013 RESID 43 (F): HA 4.885 4.885 4.977 -0.092 RESID 43 (F): C 173.801 173.801 173.661 0.140 RESID 43 (F): CA 56.273 56.273 56.642 -0.369 RESID 43 (F): H 8.780 8.780 8.899 -0.119 RESID 44 (R): N 122.879 122.879 125.275 -2.396 RESID 44 (R): HA 5.506 5.506 5.110 0.396 RESID 44 (R): C 175.196 175.196 174.893 0.303 RESID 44 (R): CA 54.267 54.267 54.714 -0.447 RESID 44 (R): H 8.368 8.368 7.939 0.429 RESID 45 (G): N 108.917 108.917 109.566 -0.649 RESID 45 (G): C 169.838 169.838 172.059 -2.221 RESID 45 (G): CA 44.841 44.841 44.732 0.109 RESID 45 (G): H 7.714 7.714 7.261 0.453 RESID 46 (Q): N 113.774 113.774 117.865 -4.091 RESID 46 (Q): HA 5.607 5.607 5.042 0.565 RESID 46 (Q): C 174.884 174.884 175.127 -0.243 RESID 46 (Q): CA 53.906 53.906 56.762 -2.856 RESID 46 (Q): H 8.411 8.411 8.774 -0.363 RESID 47 (V): N 120.282 120.282 120.100 0.182 RESID 47 (V): HA 4.375 4.375 4.428 -0.053 RESID 47 (V): C 172.005 172.005 174.940 -2.935 RESID 47 (V): CA 59.977 59.977 61.760 -1.783 RESID 47 (V): H 9.499 9.499 8.251 1.248 RESID 49 (S): C 173.486 173.486 173.497 -0.011 RESID 49 (S): CA 57.077 57.077 58.706 -1.629 RESID 50 (E): N 123.998 123.998 125.086 -1.088 RESID 50 (E): C 175.276 175.276 175.620 -0.344 RESID 50 (E): CA 54.505 54.505 55.721 -1.216 RESID 50 (E): H 8.748 8.748 8.646 0.102 RESID 51 (D): N 123.737 123.737 122.098 1.639 RESID 51 (D): C 176.320 176.320 176.664 -0.344 RESID 51 (D): CA 52.910 52.910 54.152 -1.242 RESID 51 (D): H 8.479 8.479 8.344 0.135 RESID 52 (K): N 114.578 114.578 119.859 -5.281 RESID 52 (K): HA 4.132 4.132 4.172 -0.040 RESID 52 (K): C 175.538 175.538 177.218 -1.680 RESID 52 (K): CA 57.089 57.089 57.601 -0.512 RESID 52 (K): H 7.677 7.677 8.465 -0.788 RESID 53 (Y): N 124.836 124.836 118.795 6.041 RESID 53 (Y): HA 4.770 4.770 4.553 0.217 RESID 53 (Y): C 175.498 175.498 175.962 -0.464 RESID 53 (Y): CA 53.507 53.507 58.035 -4.528 RESID 53 (Y): H 8.490 8.490 7.709 0.781 RESID 54 (H): N 128.974 128.974 119.538 9.436 RESID 54 (H): HA 4.756 4.756 4.740 0.016 RESID 54 (H): C 174.123 174.123 175.123 -1.000 RESID 54 (H): CA 53.734 53.734 55.995 -2.261 RESID 54 (H): H 8.622 8.622 8.709 -0.087 RESID 56 (E): C 178.356 178.356 178.191 0.165 RESID 56 (E): CA 60.597 60.597 58.639 1.958 RESID 57 (M): N 113.971 113.971 118.699 -4.728 RESID 57 (M): HA 4.433 4.433 4.261 0.172 RESID 57 (M): C 180.454 180.454 178.184 2.270 RESID 57 (M): CA 55.453 55.453 58.195 -2.742 RESID 57 (M): H 6.807 6.807 8.439 -1.632 RESID 58 (R): N 123.367 123.367 120.254 3.113 RESID 58 (R): HA 3.764 3.764 3.980 -0.216 RESID 58 (R): C 179.588 179.588 178.072 1.516 RESID 58 (R): CA 58.505 58.505 59.576 -1.071 RESID 58 (R): H 7.658 7.658 7.839 -0.181 RESID 59 (F): N 121.256 121.256 119.451 1.805 RESID 59 (F): HA 3.558 3.558 4.253 -0.695 RESID 59 (F): C 175.915 175.915 175.827 0.088 RESID 59 (F): CA 61.355 61.355 59.540 1.815 RESID 59 (F): H 8.925 8.925 7.637 1.288 RESID 60 (L): N 118.280 118.280 118.975 -0.695 RESID 60 (L): HA 3.472 3.472 3.270 0.202 RESID 60 (L): C 179.572 179.572 178.543 1.029 RESID 60 (L): CA 57.365 57.365 56.906 0.459 RESID 60 (L): H 7.587 7.587 7.087 0.500 RESID 61 (S): N 115.099 115.099 115.178 -0.079 RESID 61 (S): HA 4.053 4.053 4.060 -0.007 RESID 61 (S): C 176.822 176.822 176.510 0.312 RESID 61 (S): CA 60.923 60.923 62.042 -1.119 RESID 61 (S): H 7.479 7.479 8.296 -0.817 RESID 62 (L): N 123.881 123.881 118.378 5.503 RESID 62 (L): HA 3.394 3.394 3.984 -0.590 RESID 62 (L): C 177.319 177.319 177.283 0.036 RESID 62 (L): CA 56.877 56.877 57.399 -0.522 RESID 62 (L): H 7.302 7.302 7.251 0.051 RESID 63 (V): N 115.745 115.745 118.683 -2.938 RESID 63 (V): HA 2.679 2.679 2.995 -0.316 RESID 63 (V): C 178.913 178.913 177.916 0.997 RESID 63 (V): CA 64.567 64.567 66.034 -1.466 RESID 63 (V): H 7.039 7.039 7.262 -0.223 RESID 64 (S): N 114.324 114.324 114.398 -0.074 RESID 64 (S): C 176.376 176.376 175.165 1.211 RESID 64 (S): CA 60.925 60.925 60.863 0.062 RESID 64 (S): H 7.205 7.205 7.441 -0.236 RESID 65 (K): N 121.823 121.823 118.980 2.843 RESID 65 (K): HA 4.075 4.075 4.213 -0.138 RESID 65 (K): C 178.346 178.346 177.025 1.321 RESID 65 (K): CA 57.294 57.294 57.730 -0.436 RESID 65 (K): H 7.294 7.294 7.665 -0.371 RESID 66 (W): N 120.291 120.291 120.198 0.093 RESID 66 (W): HA 4.474 4.474 4.475 -0.001 RESID 66 (W): CA 56.009 56.009 58.198 -2.189 RESID 66 (W): H 7.834 7.834 7.851 -0.017 RESID 69 (H): C 176.475 176.475 174.162 2.313 RESID 69 (H): CA 56.029 56.029 56.444 -0.415 RESID 70 (R): N 121.733 121.733 120.060 1.673 RESID 70 (R): HA 3.497 3.497 4.324 -0.827 RESID 70 (R): C 175.806 175.806 175.709 0.097 RESID 70 (R): CA 57.342 57.342 56.708 0.634 RESID 70 (R): H 8.527 8.527 8.136 0.391 RESID 71 (D): N 116.800 116.800 123.466 -6.666 RESID 71 (D): C 175.213 175.213 176.033 -0.820 RESID 71 (D): CA 53.027 53.027 55.628 -2.601 RESID 71 (D): H 8.599 8.599 8.846 -0.247 RESID 72 (Q): N 119.761 119.761 119.352 0.409 RESID 72 (Q): HA 4.522 4.522 4.483 0.039 RESID 72 (Q): C 172.972 172.972 174.961 -1.989 RESID 72 (Q): CA 53.807 53.807 55.629 -1.822 RESID 72 (Q): H 7.629 7.629 8.173 -0.544 RESID 73 (E): N 117.994 117.994 118.234 -0.240 RESID 73 (E): C 176.011 176.011 175.215 0.796 RESID 73 (E): CA 54.896 54.896 55.720 -0.824 RESID 73 (E): H 7.984 7.984 8.470 -0.486 RESID 74 (Y): N 120.098 120.098 119.614 0.484 RESID 74 (Y): HA 5.123 5.123 4.892 0.231 RESID 74 (Y): C 174.675 174.675 173.659 1.016 RESID 74 (Y): CA 56.742 56.742 57.504 -0.762 RESID 74 (Y): H 8.860 8.860 8.460 0.400 RESID 75 (E): N 123.539 123.539 123.510 0.029 RESID 75 (E): HA 4.893 4.893 5.178 -0.285 RESID 75 (E): C 175.614 175.614 174.821 0.793 RESID 75 (E): CA 54.571 54.571 54.209 0.362 RESID 75 (E): H 9.321 9.321 8.632 0.689 RESID 76 (V): N 128.647 128.647 126.803 1.844 RESID 76 (V): HA 5.186 5.186 5.411 -0.225 RESID 76 (V): C 175.004 175.004 175.364 -0.360 RESID 76 (V): CA 60.376 60.376 59.961 0.415 RESID 76 (V): H 9.399 9.399 9.001 0.398 RESID 77 (T): N 126.297 126.297 123.293 3.004 RESID 77 (T): HA 5.223 5.223 4.708 0.515 RESID 77 (T): C 173.353 173.353 173.262 0.091 RESID 77 (T): CA 61.442 61.442 62.523 -1.081 RESID 77 (T): H 9.597 9.597 8.852 0.745 RESID 78 (W): N 125.914 125.914 128.446 -2.532 RESID 78 (W): HA 5.670 5.670 4.893 0.777 RESID 78 (W): C 174.723 174.723 174.339 0.384 RESID 78 (W): CA 48.205 48.205 55.474 -7.269 RESID 78 (W): H 9.173 9.173 9.309 -0.136 RESID 79 (Y): N 120.962 120.962 124.852 -3.890 RESID 79 (Y): HA 5.317 5.317 4.775 0.542 RESID 79 (Y): CA 56.699 56.699 58.079 -1.380 RESID 79 (Y): H 9.322 9.322 9.407 -0.085 RESID 80 (I): N 125.201 125.201 122.879 2.322 RESID 80 (I): HA 5.929 5.929 4.296 1.633 RESID 80 (I): CA 43.836 43.836 60.190 -16.354 RESID 80 (I): H 9.634 9.634 8.047 1.587 RESID 86 (T): HA 3.629 3.629 3.945 -0.316 RESID 86 (T): C 175.273 175.273 176.180 -0.907 RESID 86 (T): CA 60.845 60.845 66.013 -5.168 RESID 87 (K): N 121.904 121.904 120.744 1.160 RESID 87 (K): HA 3.943 3.943 4.254 -0.311 RESID 87 (K): C 178.969 178.969 178.479 0.490 RESID 87 (K): CA 59.326 59.326 58.601 0.725 RESID 87 (K): H 7.728 7.728 8.439 -0.711 RESID 88 (C): N 121.877 121.877 119.050 2.827 RESID 88 (C): HA 3.934 3.934 4.362 -0.428 RESID 88 (C): C 178.168 178.168 176.707 1.461 RESID 88 (C): CA 65.201 65.201 62.224 2.977 RESID 88 (C): H 8.717 8.717 8.193 0.524 RESID 89 (A): N 120.872 120.872 122.841 -1.969 RESID 89 (A): HA 3.889 3.889 4.184 -0.295 RESID 89 (A): C 179.782 179.782 179.191 0.591 RESID 89 (A): CA 55.300 55.300 55.070 0.230 RESID 89 (A): H 9.009 9.009 7.913 1.096 RESID 90 (R): N 117.797 117.797 117.019 0.778 RESID 90 (R): HA 3.985 3.985 3.981 0.004 RESID 90 (R): C 179.333 179.333 178.289 1.044 RESID 90 (R): CA 59.353 59.353 59.121 0.232 RESID 90 (R): H 7.912 7.912 7.488 0.424 RESID 91 (D): N 121.892 121.892 120.453 1.439 RESID 91 (D): HA 4.475 4.475 4.470 0.005 RESID 91 (D): C 180.593 180.593 178.100 2.493 RESID 91 (D): CA 57.329 57.329 56.981 0.348 RESID 91 (D): H 8.413 8.413 8.243 0.170 RESID 92 (M): N 121.165 121.165 118.897 2.268 RESID 92 (M): HA 4.453 4.453 4.462 -0.009 RESID 92 (M): C 177.594 177.594 177.922 -0.328 RESID 92 (M): CA 56.255 56.255 59.453 -3.198 RESID 92 (M): H 8.986 8.986 7.849 1.137 RESID 93 (A): N 124.315 124.315 119.806 4.509 RESID 93 (A): HA 3.818 3.818 4.059 -0.241 RESID 93 (A): C 179.351 179.351 179.676 -0.325 RESID 93 (A): CA 55.459 55.459 54.805 0.654 RESID 93 (A): H 8.090 8.090 7.850 0.240 RESID 94 (T): N 115.375 115.375 116.356 -0.981 RESID 94 (T): HA 3.854 3.854 4.252 -0.398 RESID 94 (T): C 175.971 175.971 176.143 -0.172 RESID 94 (T): CA 66.140 66.140 67.032 -0.892 RESID 94 (T): H 7.908 7.908 7.562 0.346 RESID 95 (F): N 121.559 121.559 122.859 -1.300 RESID 95 (F): HA 4.189 4.189 4.626 -0.437 RESID 95 (F): C 178.456 178.456 176.536 1.920 RESID 95 (F): CA 61.307 61.307 60.352 0.955 RESID 95 (F): H 7.845 7.845 8.142 -0.297 RESID 96 (L): N 120.614 120.614 120.341 0.273 RESID 96 (L): HA 3.751 3.751 3.584 0.167 RESID 96 (L): C 179.846 179.846 178.449 1.397 RESID 96 (L): CA 57.121 57.121 57.576 -0.455 RESID 96 (L): H 8.493 8.493 8.459 0.034 RESID 97 (Q): N 118.135 118.135 117.853 0.282 RESID 97 (Q): HA 4.072 4.072 4.068 0.004 RESID 97 (Q): C 177.940 177.940 177.401 0.539 RESID 97 (Q): CA 57.989 57.989 58.076 -0.087 RESID 97 (Q): H 7.971 7.971 8.427 -0.456 RESID 98 (E): N 115.676 115.676 118.125 -2.449 RESID 98 (E): HA 4.222 4.222 4.091 0.131 RESID 98 (E): C 176.364 176.364 177.621 -1.257 RESID 98 (E): CA 56.465 56.465 57.082 -0.617 RESID 98 (E): H 7.473 7.473 7.627 -0.154 RESID 99 (N): N 121.312 121.312 116.467 4.845 RESID 99 (N): HA 4.986 4.986 4.629 0.357 RESID 99 (N): C 174.155 174.155 176.500 -2.345 RESID 99 (N): CA 51.958 51.958 54.384 -2.426 RESID 99 (N): H 7.520 7.520 7.532 -0.012 RESID 100 (T): N 111.032 111.032 112.643 -1.611 RESID 100 (T): HA 4.438 4.438 3.759 0.679 RESID 100 (T): C 174.600 174.600 174.828 -0.228 RESID 100 (T): CA 63.613 63.613 65.622 -2.009 RESID 100 (T): H 7.985 7.985 8.196 -0.211 RESID 101 (H): C 173.419 173.419 174.358 -0.939 RESID 101 (H): CA 56.546 56.546 56.539 0.007 RESID 102 (V): N 123.373 123.373 119.688 3.685 RESID 102 (V): HA 4.643 4.643 5.135 -0.492 RESID 102 (V): C 174.248 174.248 175.149 -0.901 RESID 102 (V): CA 61.015 61.015 59.417 1.598 RESID 102 (V): H 7.561 7.561 7.131 0.430 RESID 103 (T): N 119.261 119.261 119.695 -0.434 RESID 103 (T): HA 4.702 4.702 4.841 -0.139 RESID 103 (T): C 173.198 173.198 173.681 -0.483 RESID 103 (T): CA 59.956 59.956 60.177 -0.221 RESID 103 (T): H 8.370 8.370 8.727 -0.357 RESID 104 (L): N 128.085 128.085 124.950 3.135 RESID 104 (L): HA 5.123 5.123 4.920 0.203 RESID 104 (L): C 175.009 175.009 175.662 -0.653 RESID 104 (L): CA 53.231 53.231 53.788 -0.557 RESID 104 (L): H 9.373 9.373 8.148 1.225 RESID 105 (T): N 126.064 126.064 120.484 5.580 RESID 105 (T): HA 4.560 4.560 4.872 -0.312 RESID 105 (T): C 171.873 171.873 174.449 -2.576 RESID 105 (T): CA 61.546 61.546 61.501 0.045 RESID 105 (T): H 8.561 8.561 9.100 -0.539 RESID 106 (I): N 125.679 125.679 125.369 0.310 RESID 106 (I): HA 4.207 4.207 5.109 -0.902 RESID 106 (I): C 172.536 172.536 174.936 -2.400 RESID 106 (I): CA 59.887 59.887 61.985 -2.098 RESID 106 (I): H 9.190 9.190 8.507 0.683 RESID 107 (F): N 126.337 126.337 122.885 3.452 RESID 107 (F): HA 5.256 5.256 5.513 -0.257 RESID 107 (F): C 175.694 175.694 175.380 0.314 RESID 107 (F): CA 56.342 56.342 56.415 -0.073 RESID 107 (F): H 9.135 9.135 8.745 0.390 RESID 108 (V): N 118.789 118.789 120.909 -2.120 RESID 108 (V): HA 5.020 5.020 4.410 0.610 RESID 108 (V): C 176.539 176.539 174.471 2.068 RESID 108 (V): CA 58.498 58.498 61.017 -2.519 RESID 108 (V): H 8.936 8.936 8.315 0.621 RESID 109 (A): N 129.108 129.108 128.218 0.890 RESID 109 (A): HA 4.524 4.524 5.052 -0.528 RESID 109 (A): C 175.933 175.933 178.097 -2.164 RESID 109 (A): CA 55.038 55.038 51.817 3.221 RESID 109 (A): H 8.509 8.509 8.310 0.199 RESID 110 (R): N 110.165 110.165 120.140 -9.975 RESID 110 (R): HA 4.505 4.505 4.055 0.450 RESID 110 (R): C 175.120 175.120 176.602 -1.482 RESID 110 (R): CA 54.555 54.555 58.421 -3.866 RESID 110 (R): H 6.677 6.677 7.880 -1.203 RESID 111 (L): N 119.767 119.767 118.579 1.188 RESID 111 (L): HA 4.515 4.515 4.237 0.278 RESID 111 (L): CA 53.198 53.198 55.036 -1.838 RESID 111 (L): H 7.031 7.031 7.910 -0.879 RESID 117 (P): C 178.666 178.666 175.391 3.275 RESID 117 (P): CA 64.996 64.996 63.382 1.615 RESID 118 (D): N 118.659 118.659 120.269 -1.610 RESID 118 (D): HA 4.434 4.434 4.875 -0.441 RESID 118 (D): C 178.263 178.263 176.678 1.585 RESID 118 (D): CA 56.740 56.740 55.270 1.470 RESID 118 (D): H 8.215 8.215 8.351 -0.136 RESID 119 (Y): N 122.818 122.818 121.499 1.319 RESID 119 (Y): HA 4.204 4.204 3.987 0.217 RESID 119 (Y): C 177.538 177.538 177.264 0.274 RESID 119 (Y): CA 60.942 60.942 62.341 -1.399 RESID 119 (Y): H 7.994 7.994 7.490 0.504 RESID 120 (Q): N 117.143 117.143 117.753 -0.610 RESID 120 (Q): HA 3.508 3.508 3.934 -0.426 RESID 120 (Q): C 177.702 177.702 178.060 -0.358 RESID 120 (Q): CA 58.986 58.986 59.588 -0.602 RESID 120 (Q): H 7.898 7.898 8.844 -0.946 RESID 121 (E): N 117.707 117.707 118.331 -0.624 RESID 121 (E): HA 3.891 3.891 4.024 -0.133 RESID 121 (E): C 178.815 178.815 178.347 0.468 RESID 121 (E): CA 58.603 58.603 58.970 -0.367 RESID 121 (E): H 7.829 7.829 8.623 -0.794 RESID 122 (A): N 123.710 123.710 122.313 1.397 RESID 122 (A): HA 3.900 3.900 4.079 -0.179 RESID 122 (A): C 180.296 180.296 179.657 0.639 RESID 122 (A): CA 54.949 54.949 54.700 0.249 RESID 122 (A): H 7.881 7.881 8.109 -0.228 RESID 123 (L): N 119.307 119.307 118.726 0.581 RESID 123 (L): HA 3.791 3.791 3.973 -0.182 RESID 123 (L): C 179.075 179.075 179.006 0.069 RESID 123 (L): CA 57.537 57.537 57.611 -0.074 RESID 123 (L): H 8.073 8.073 7.942 0.131 RESID 124 (R): N 118.146 118.146 118.810 -0.664 RESID 124 (R): HA 3.832 3.832 3.994 -0.162 RESID 124 (R): C 179.745 179.745 178.863 0.882 RESID 124 (R): CA 60.155 60.155 58.613 1.542 RESID 124 (R): H 8.074 8.074 7.791 0.283 RESID 125 (S): N 117.399 117.399 115.409 1.990 RESID 125 (S): HA 4.151 4.151 4.284 -0.133 RESID 125 (S): C 176.389 176.389 176.713 -0.324 RESID 125 (S): CA 54.752 54.752 61.369 -6.617 RESID 125 (S): H 8.471 8.471 7.587 0.884 RESID 126 (L): N 125.924 125.924 122.288 3.636 RESID 126 (L): HA 3.970 3.970 4.129 -0.159 RESID 126 (L): C 177.721 177.721 178.090 -0.369 RESID 126 (L): CA 57.423 57.423 57.619 -0.196 RESID 126 (L): H 7.621 7.621 7.874 -0.253 RESID 127 (A): N 122.932 122.932 120.438 2.494 RESID 127 (A): HA 4.676 4.676 4.134 0.542 RESID 127 (A): C 182.614 182.614 179.840 2.774 RESID 127 (A): CA 53.974 53.974 54.472 -0.498 RESID 127 (A): H 7.973 7.973 8.288 -0.315 RESID 128 (Q): N 120.408 120.408 119.070 1.338 RESID 128 (Q): HA 4.029 4.029 4.055 -0.026 RESID 128 (Q): C 177.613 177.613 177.261 0.352 RESID 128 (Q): CA 58.051 58.051 58.024 0.027 RESID 128 (Q): H 8.690 8.690 7.952 0.738 RESID 129 (A): N 120.391 120.391 120.156 0.235 RESID 129 (A): HA 4.283 4.283 4.192 0.091 RESID 129 (A): C 177.019 177.019 177.395 -0.376 RESID 129 (A): CA 52.171 52.171 52.865 -0.694 RESID 129 (A): H 7.542 7.542 7.441 0.101 RESID 130 (G): N 104.533 104.533 102.408 2.125 RESID 130 (G): C 175.291 175.291 172.523 2.768 RESID 130 (G): CA 44.275 44.275 44.443 -0.168 RESID 130 (G): H 7.760 7.760 7.502 0.258 RESID 131 (A): N 124.759 124.759 122.355 2.404 RESID 131 (A): HA 4.587 4.587 5.560 -0.973 RESID 131 (A): C 177.045 177.045 175.783 1.262 RESID 131 (A): CA 51.614 51.614 50.243 1.371 RESID 131 (A): H 7.543 7.543 7.605 -0.062 RESID 132 (T): N 120.565 120.565 116.150 4.415 RESID 132 (T): HA 4.293 4.293 4.608 -0.315 RESID 132 (T): C 172.940 172.940 172.778 0.162 RESID 132 (T): CA 62.285 62.285 61.707 0.578 RESID 132 (T): H 7.983 7.983 8.869 -0.886 RESID 133 (I): N 128.874 128.874 126.861 2.013 RESID 133 (I): HA 4.705 4.705 4.707 -0.002 RESID 133 (I): C 173.707 173.707 174.865 -1.158 RESID 133 (I): CA 59.898 59.898 59.970 -0.072 RESID 133 (I): H 8.641 8.641 8.480 0.161 RESID 134 (K): N 125.904 125.904 125.445 0.459 RESID 134 (K): HA 4.490 4.490 4.658 -0.168 RESID 134 (K): C 174.736 174.736 175.213 -0.477 RESID 134 (K): CA 53.906 53.906 53.812 0.094 RESID 134 (K): H 8.878 8.878 7.841 1.037 RESID 135 (I): N 121.444 121.444 122.258 -0.814 RESID 135 (I): HA 4.644 4.644 4.231 0.413 RESID 135 (I): C 177.563 177.563 177.454 0.109 RESID 135 (I): CA 56.834 56.834 61.341 -4.507 RESID 135 (I): H 8.601 8.601 8.571 0.030 RESID 136 (M): N 124.557 124.557 121.433 3.124 RESID 136 (M): HA 3.741 3.741 4.561 -0.820 RESID 136 (M): C 174.070 174.070 174.742 -0.672 RESID 136 (M): CA 58.298 58.298 56.733 1.565 RESID 136 (M): H 8.550 8.550 8.401 0.149 RESID 137 (N): N 126.678 126.678 122.628 4.050 RESID 137 (N): HA 5.008 5.008 5.085 -0.077 RESID 137 (N): C 174.733 174.733 176.246 -1.513 RESID 137 (N): CA 50.894 50.894 52.174 -1.280 RESID 137 (N): H 9.480 9.480 8.225 1.255 RESID 138 (Y): N 123.587 123.587 122.963 0.624 RESID 138 (Y): HA 3.841 3.841 4.526 -0.685 RESID 138 (Y): C 176.154 176.154 176.914 -0.760 RESID 138 (Y): CA 63.811 63.811 62.480 1.331 RESID 138 (Y): H 9.914 9.914 8.802 1.112 RESID 139 (D): N 116.024 116.024 117.440 -1.416 RESID 139 (D): HA 4.116 4.116 4.079 0.037 RESID 139 (D): C 179.067 179.067 177.592 1.475 RESID 139 (D): CA 57.491 57.491 57.782 -0.291 RESID 139 (D): H 8.976 8.976 8.890 0.086 RESID 140 (E): N 118.087 118.087 120.226 -2.139 RESID 140 (E): HA 3.826 3.826 4.005 -0.179 RESID 140 (E): C 178.692 178.692 178.086 0.606 RESID 140 (E): CA 60.600 60.600 58.416 2.184 RESID 140 (E): H 7.540 7.540 8.001 -0.461 RESID 141 (F): N 119.608 119.608 119.731 -0.123 RESID 141 (F): HA 3.788 3.788 4.327 -0.539 RESID 141 (F): C 176.881 176.881 178.109 -1.228 RESID 141 (F): CA 62.703 62.703 61.277 1.426 RESID 141 (F): H 8.032 8.032 7.512 0.520 RESID 142 (Q): N 118.759 118.759 120.190 -1.431 RESID 142 (Q): HA 4.021 4.021 4.107 -0.086 RESID 142 (Q): C 177.945 177.945 177.853 0.092 RESID 142 (Q): CA 58.779 58.779 59.168 -0.389 RESID 142 (Q): H 8.223 8.223 8.438 -0.215 RESID 143 (H): N 120.774 120.774 118.940 1.834 RESID 143 (H): HA 3.978 3.978 4.479 -0.501 RESID 143 (H): C 177.147 177.147 177.366 -0.219 RESID 143 (H): CA 59.367 59.367 59.861 -0.494 RESID 143 (H): H 7.924 7.924 7.757 0.167 RESID 144 (C): N 117.600 117.600 121.085 -3.485 RESID 144 (C): HA 3.838 3.838 4.461 -0.623 RESID 144 (C): C 176.233 176.233 176.668 -0.435 RESID 144 (C): CA 62.852 62.852 62.887 -0.035 RESID 144 (C): H 7.892 7.892 8.401 -0.509 RESID 145 (W): N 120.806 120.806 121.076 -0.270 RESID 145 (W): HA 3.269 3.269 3.648 -0.379 RESID 145 (W): C 177.085 177.085 177.677 -0.592 RESID 145 (W): CA 59.453 59.453 60.718 -1.265 RESID 145 (W): H 8.201 8.201 8.928 -0.727 RESID 146 (S): N 111.555 111.555 114.355 -2.800 RESID 146 (S): C 176.199 176.199 176.036 0.163 RESID 146 (S): CA 60.827 60.827 60.934 -0.107 RESID 146 (S): H 8.032 8.032 7.411 0.621 RESID 147 (K): N 115.563 115.563 120.399 -4.836 RESID 147 (K): HA 3.974 3.974 3.971 0.003 RESID 147 (K): C 177.448 177.448 178.173 -0.725 RESID 147 (K): CA 55.464 55.464 57.916 -2.452 RESID 147 (K): H 7.684 7.684 8.012 -0.328 RESID 148 (F): N 113.648 113.648 116.031 -2.383 RESID 148 (F): HA 4.477 4.477 4.286 0.191 RESID 148 (F): C 174.293 174.293 175.982 -1.689 RESID 148 (F): CA 58.180 58.180 60.079 -1.899 RESID 148 (F): H 8.134 8.134 8.169 -0.035 RESID 149 (V): N 119.139 119.139 115.910 3.229 RESID 149 (V): HA 4.109 4.109 3.666 0.443 RESID 149 (V): C 175.690 175.690 174.318 1.372 RESID 149 (V): CA 60.309 60.309 61.332 -1.023 RESID 149 (V): H 6.787 6.787 7.156 -0.369 RESID 150 (Y): N 129.042 129.042 122.347 6.695 RESID 150 (Y): HA 4.564 4.564 4.348 0.216 RESID 150 (Y): C 173.826 173.826 177.280 -3.454 RESID 150 (Y): CA 55.580 55.580 59.191 -3.611 RESID 150 (Y): H 8.552 8.552 7.997 0.555 RESID 151 (S): N 119.931 119.931 114.395 5.536 RESID 151 (S): HA 4.585 4.585 4.202 0.383 RESID 151 (S): C 176.209 176.209 173.917 2.292 RESID 151 (S): CA 57.497 57.497 58.455 -0.958 RESID 151 (S): H 7.787 7.787 8.293 -0.506 RESID 152 (Q): N 120.381 120.381 115.088 5.293 RESID 152 (Q): HA 3.715 3.715 4.071 -0.356 RESID 152 (Q): C 175.787 175.787 175.537 0.250 RESID 152 (Q): CA 56.476 56.476 56.799 -0.323 RESID 152 (Q): H 8.386 8.386 8.596 -0.210 RESID 153 (G): N 106.086 106.086 105.070 1.016 RESID 153 (G): C 174.309 174.309 173.999 0.310 RESID 153 (G): CA 44.902 44.902 45.138 -0.235 RESID 153 (G): H 8.047 8.047 8.019 0.028 RESID 154 (A): N 125.790 125.790 123.033 2.757 RESID 154 (A): HA 4.582 4.582 4.534 0.048 RESID 154 (A): C 176.022 176.022 175.709 0.313 RESID 154 (A): CA 49.894 49.894 49.846 0.048 RESID 154 (A): H 7.562 7.562 7.668 -0.106 RESID 155 (P): C 175.578 175.578 175.847 -0.269 RESID 155 (P): CA 61.661 61.661 62.140 -0.479 RESID 156 (F): N 121.116 121.116 126.745 -5.629 RESID 156 (F): HA 2.346 2.346 3.842 -1.496 RESID 156 (F): C 174.254 174.254 174.890 -0.636 RESID 156 (F): CA 56.414 56.414 57.472 -1.058 RESID 156 (F): H 8.288 8.288 8.235 0.053 RESID 157 (Q): N 129.600 129.600 125.019 4.581 RESID 157 (Q): HA 4.306 4.306 4.857 -0.551 RESID 157 (Q): C 171.628 171.628 173.625 -1.997 RESID 157 (Q): CA 50.515 50.515 52.385 -1.870 RESID 157 (Q): H 7.205 7.205 7.964 -0.759 RESID 158 (P): C 175.224 175.224 175.544 -0.320 RESID 158 (P): CA 61.723 61.723 62.685 -0.962 RESID 159 (W): N 117.795 117.795 123.419 -5.624 RESID 159 (W): HA 4.698 4.698 4.820 -0.122 RESID 159 (W): C 175.906 175.906 176.215 -0.309 RESID 159 (W): CA 54.528 54.528 56.560 -2.032 RESID 159 (W): H 5.628 5.628 7.366 -1.738 RESID 160 (D): N 122.363 122.363 123.206 -0.843 RESID 160 (D): HA 4.323 4.323 4.596 -0.273 RESID 160 (D): C 177.598 177.598 176.704 0.894 RESID 160 (D): CA 55.395 55.395 54.608 0.787 RESID 160 (D): H 8.766 8.766 8.486 0.280 RESID 161 (G): N 111.982 111.982 107.898 4.084 RESID 161 (G): C 173.833 173.833 174.933 -1.100 RESID 161 (G): CA 45.382 45.382 45.335 0.047 RESID 161 (G): H 8.887 8.887 8.379 0.508 RESID 162 (L): N 121.971 121.971 121.173 0.798 RESID 162 (L): HA 4.272 4.272 4.230 0.042 RESID 162 (L): C 179.345 179.345 177.551 1.794 RESID 162 (L): CA 60.554 60.554 57.970 2.584 RESID 162 (L): H 7.078 7.078 8.276 -1.198 RESID 163 (D): N 118.366 118.366 118.306 0.060 RESID 163 (D): HA 4.459 4.459 4.447 0.012 RESID 163 (D): C 178.182 178.182 178.262 -0.080 RESID 163 (D): CA 57.108 57.108 57.804 -0.696 RESID 163 (D): H 8.679 8.679 8.620 0.059 RESID 164 (E): N 121.998 121.998 118.399 3.599 RESID 164 (E): HA 3.935 3.935 4.258 -0.323 RESID 164 (E): C 180.355 180.355 178.911 1.444 RESID 164 (E): CA 59.614 59.614 59.367 0.247 RESID 164 (E): H 8.374 8.374 8.589 -0.215 RESID 165 (H): N 120.268 120.268 118.835 1.433 RESID 165 (H): HA 4.602 4.602 4.546 0.056 RESID 165 (H): C 178.924 178.924 177.802 1.122 RESID 165 (H): CA 59.393 59.393 59.253 0.140 RESID 165 (H): H 8.707 8.707 8.475 0.232 RESID 166 (S): N 118.252 118.252 116.757 1.495 RESID 166 (S): HA 4.400 4.400 4.492 -0.092 RESID 166 (S): C 177.421 177.421 176.808 0.613 RESID 166 (S): CA 63.202 63.202 62.276 0.926 RESID 166 (S): H 8.649 8.649 8.601 0.048 RESID 167 (Q): N 121.647 121.647 119.685 1.962 RESID 167 (Q): HA 4.176 4.176 4.302 -0.126 RESID 167 (Q): C 179.643 179.643 178.029 1.614 RESID 167 (Q): CA 58.782 58.782 58.243 0.539 RESID 167 (Q): H 8.645 8.645 8.229 0.416 RESID 168 (A): N 124.242 124.242 123.189 1.053 RESID 168 (A): HA 4.249 4.249 4.137 0.112 RESID 168 (A): C 181.949 181.949 179.605 2.344 RESID 168 (A): CA 54.880 54.880 54.724 0.156 RESID 168 (A): H 8.092 8.092 7.676 0.416 RESID 169 (L): N 120.509 120.509 118.470 2.039 RESID 169 (L): HA 4.087 4.087 4.150 -0.063 RESID 169 (L): C 179.159 179.159 179.155 0.004 RESID 169 (L): CA 57.603 57.603 57.295 0.308 RESID 169 (L): H 8.526 8.526 8.129 0.397 RESID 170 (S): N 117.410 117.410 115.393 2.017 RESID 170 (S): HA 4.128 4.128 4.210 -0.082 RESID 170 (S): C 178.370 178.370 177.100 1.270 RESID 170 (S): CA 62.240 62.240 62.775 -0.535 RESID 170 (S): H 8.853 8.853 8.255 0.598 RESID 171 (G): N 111.058 111.058 107.969 3.089 RESID 171 (G): C 176.376 176.376 175.619 0.757 RESID 171 (G): CA 46.673 46.673 46.947 -0.274 RESID 171 (G): H 8.175 8.175 8.111 0.064 RESID 172 (R): N 123.131 123.131 120.730 2.401 RESID 172 (R): HA 4.191 4.191 4.127 0.064 RESID 172 (R): C 178.807 178.807 178.411 0.396 RESID 172 (R): CA 58.189 58.189 58.419 -0.230 RESID 172 (R): H 7.578 7.578 7.395 0.183 RESID 173 (L): N 120.594 120.594 120.180 0.414 RESID 173 (L): HA 3.992 3.992 4.240 -0.248 RESID 173 (L): C 178.396 178.396 178.159 0.237 RESID 173 (L): CA 57.461 57.461 58.149 -0.688 RESID 173 (L): H 8.813 8.813 7.847 0.966 RESID 174 (G): N 105.456 105.456 106.540 -1.084 RESID 174 (G): C 176.170 176.170 176.017 0.153 RESID 174 (G): CA 46.641 46.641 46.737 -0.096 RESID 174 (G): H 8.221 8.221 7.850 0.371 RESID 175 (E): N 120.171 120.171 121.555 -1.384 RESID 175 (E): HA 4.080 4.080 4.201 -0.121 RESID 175 (E): C 179.100 179.100 179.116 -0.016 RESID 175 (E): CA 58.450 58.450 58.116 0.334 RESID 175 (E): H 7.478 7.478 7.675 -0.197 RESID 176 (I): N 119.642 119.642 119.700 -0.058 RESID 176 (I): HA 3.680 3.680 3.751 -0.071 RESID 176 (I): C 177.560 177.560 177.461 0.099 RESID 176 (I): CA 64.476 64.476 65.330 -0.854 RESID 176 (I): H 7.755 7.755 7.523 0.232 RESID 177 (L): N 116.019 116.019 117.078 -1.059 RESID 177 (L): HA 4.091 4.091 4.236 -0.145 RESID 177 (L): C 177.520 177.520 177.362 0.158 RESID 177 (L): CA 55.252 55.252 56.782 -1.530 RESID 177 (L): H 8.067 8.067 7.461 0.606 RESID 178 (R): N 118.755 118.755 117.663 1.092 RESID 178 (R): HA 4.139 4.139 4.291 -0.152 RESID 178 (R): C 175.953 175.953 178.064 -2.111 RESID 178 (R): CA 56.683 56.683 57.855 -1.172 RESID 178 (R): H 7.566 7.566 7.768 -0.202 RESID 179 (H): N 120.648 120.648 118.307 2.341 RESID 179 (H): HA 4.612 4.612 4.501 0.111 RESID 179 (H): C 174.365 174.365 176.006 -1.641 RESID 179 (H): CA 55.781 55.781 58.546 -2.765 RESID 179 (H): H 8.140 8.140 8.321 -0.181 N HA C CA CB H RESID 3 (P): ----- ----- 2.792 2.957 ----- ----- RESID 4 (D): -4.067 -0.239 1.446 1.343 ----- 0.001 RESID 5 (T): 3.724 -0.474 1.763 0.267 ----- -0.352 RESID 6 (F): 2.488 -0.349 0.493 0.164 ----- -0.505 RESID 7 (S): 2.446 ----- 0.228 0.247 ----- 0.104 RESID 8 (Y): -1.173 -0.339 1.046 -0.845 ----- 0.367 RESID 9 (N): -1.948 -0.313 -1.617 2.202 ----- -0.225 RESID 10 (F): -0.085 -0.472 -3.420 -0.687 ----- 1.204 RESID 11 (N): -2.923 ----- 0.778 -0.111 ----- -1.403 RESID 12 (N): 2.598 -0.349 -0.361 -0.379 ----- -2.308 RESID 13 (R): -0.488 -0.595 0.481 -0.945 ----- -0.063 RESID 14 (P): ----- ----- -0.203 0.579 ----- ----- RESID 15 (I): 3.582 0.490 -0.302 -0.768 ----- -0.295 RESID 16 (L): -3.911 0.032 0.845 -1.177 ----- 0.010 RESID 17 (S): -4.863 ----- 0.739 -0.376 ----- -0.567 RESID 18 (R): 2.608 -0.148 0.050 0.510 ----- 0.501 RESID 21 (T): ----- 0.940 ----- ----- ----- ----- RESID 22 (V): ----- -0.020 ----- -0.353 ----- ----- RESID 24 (L): ----- -0.048 -1.162 0.028 ----- ----- RESID 25 (C): 5.030 -0.639 -1.328 -2.151 ----- 0.687 RESID 26 (Y): -1.534 0.355 -0.980 -0.056 ----- 0.216 RESID 27 (E): -1.028 ----- -0.458 -0.840 ----- 0.418 RESID 28 (V): 0.062 0.086 -0.937 0.426 ----- 0.097 RESID 29 (K): 2.669 0.526 0.366 0.586 ----- 0.421 RESID 30 (T): 8.098 0.421 -1.354 1.514 ----- 0.626 RESID 31 (K): 4.899 -0.244 -0.119 -1.410 ----- 0.238 RESID 32 (G): 3.577 ----- -0.811 -0.558 ----- 0.334 RESID 33 (P): ----- ----- 0.504 0.225 ----- ----- RESID 34 (S): -1.660 -0.156 -1.491 0.178 ----- 0.057 RESID 35 (R): 3.767 0.261 -2.774 -5.029 ----- -0.399 RESID 37 (P): ----- ----- -0.673 0.866 ----- ----- RESID 38 (L): 7.512 -0.081 -0.623 -0.186 ----- 0.317 RESID 39 (D): 1.141 -0.255 -1.056 -0.850 ----- -0.040 RESID 40 (A): 0.807 -0.171 0.491 -0.260 ----- -0.087 RESID 41 (K): -4.300 -0.229 1.416 -0.013 ----- -0.288 RESID 42 (I): 0.257 -0.436 -0.340 -0.070 ----- 0.083 RESID 43 (F): -1.013 -0.092 0.140 -0.369 ----- -0.119 RESID 44 (R): -2.396 0.396 0.303 -0.447 ----- 0.429 RESID 45 (G): -0.649 ----- -2.221 0.109 ----- 0.453 RESID 46 (Q): -4.091 0.565 -0.243 -2.856 ----- -0.363 RESID 47 (V): 0.182 -0.053 -2.935 -1.783 ----- 1.248 RESID 49 (S): ----- ----- -0.011 -1.629 ----- ----- RESID 50 (E): -1.088 ----- -0.344 -1.216 ----- 0.102 RESID 51 (D): 1.639 ----- -0.344 -1.242 ----- 0.135 RESID 52 (K): -5.281 -0.040 -1.680 -0.512 ----- -0.788 RESID 53 (Y): 6.041 0.217 -0.464 -4.528 ----- 0.781 RESID 54 (H): 9.436 0.016 -1.000 -2.261 ----- -0.087 RESID 56 (E): ----- ----- 0.165 1.958 ----- ----- RESID 57 (M): -4.728 0.172 2.270 -2.742 ----- -1.632 RESID 58 (R): 3.113 -0.216 1.516 -1.071 ----- -0.181 RESID 59 (F): 1.805 -0.695 0.088 1.815 ----- 1.288 RESID 60 (L): -0.695 0.202 1.029 0.459 ----- 0.500 RESID 61 (S): -0.079 -0.007 0.312 -1.119 ----- -0.817 RESID 62 (L): 5.503 -0.590 0.036 -0.522 ----- 0.051 RESID 63 (V): -2.938 -0.316 0.997 -1.466 ----- -0.223 RESID 64 (S): -0.074 ----- 1.211 0.062 ----- -0.236 RESID 65 (K): 2.843 -0.138 1.321 -0.436 ----- -0.371 RESID 66 (W): 0.093 -0.001 ----- -2.189 ----- -0.017 RESID 69 (H): ----- ----- 2.313 -0.415 ----- ----- RESID 70 (R): 1.673 -0.827 0.097 0.634 ----- 0.391 RESID 71 (D): -6.666 ----- -0.820 -2.601 ----- -0.247 RESID 72 (Q): 0.409 0.039 -1.989 -1.822 ----- -0.544 RESID 73 (E): -0.240 ----- 0.796 -0.824 ----- -0.486 RESID 74 (Y): 0.484 0.231 1.016 -0.762 ----- 0.400 RESID 75 (E): 0.029 -0.285 0.793 0.362 ----- 0.689 RESID 76 (V): 1.844 -0.225 -0.360 0.415 ----- 0.398 RESID 77 (T): 3.004 0.515 0.091 -1.081 ----- 0.745 RESID 78 (W): -2.532 0.777 0.384 -7.269 ----- -0.136 RESID 79 (Y): -3.890 0.542 ----- -1.380 ----- -0.085 RESID 80 (I): 2.322 1.633 ----- -16.354 ----- 1.587 RESID 86 (T): ----- -0.316 -0.907 -5.168 ----- ----- RESID 87 (K): 1.160 -0.311 0.490 0.725 ----- -0.711 RESID 88 (C): 2.827 -0.428 1.461 2.977 ----- 0.524 RESID 89 (A): -1.969 -0.295 0.591 0.230 ----- 1.096 RESID 90 (R): 0.778 0.004 1.044 0.232 ----- 0.424 RESID 91 (D): 1.439 0.005 2.493 0.348 ----- 0.170 RESID 92 (M): 2.268 -0.009 -0.328 -3.198 ----- 1.137 RESID 93 (A): 4.509 -0.241 -0.325 0.654 ----- 0.240 RESID 94 (T): -0.981 -0.398 -0.172 -0.892 ----- 0.346 RESID 95 (F): -1.300 -0.437 1.920 0.955 ----- -0.297 RESID 96 (L): 0.273 0.167 1.397 -0.455 ----- 0.034 RESID 97 (Q): 0.282 0.004 0.539 -0.087 ----- -0.456 RESID 98 (E): -2.449 0.131 -1.257 -0.617 ----- -0.154 RESID 99 (N): 4.845 0.357 -2.345 -2.426 ----- -0.012 RESID 100 (T): -1.611 0.679 -0.228 -2.009 ----- -0.211 RESID 101 (H): ----- ----- -0.939 0.007 ----- ----- RESID 102 (V): 3.685 -0.492 -0.901 1.598 ----- 0.430 RESID 103 (T): -0.434 -0.139 -0.483 -0.221 ----- -0.357 RESID 104 (L): 3.135 0.203 -0.653 -0.557 ----- 1.225 RESID 105 (T): 5.580 -0.312 -2.576 0.045 ----- -0.539 RESID 106 (I): 0.310 -0.902 -2.400 -2.098 ----- 0.683 RESID 107 (F): 3.452 -0.257 0.314 -0.073 ----- 0.390 RESID 108 (V): -2.120 0.610 2.068 -2.519 ----- 0.621 RESID 109 (A): 0.890 -0.528 -2.164 3.221 ----- 0.199 RESID 110 (R): -9.975 0.450 -1.482 -3.866 ----- -1.203 RESID 111 (L): 1.188 0.278 ----- -1.838 ----- -0.879 RESID 117 (P): ----- ----- 3.275 1.615 ----- ----- RESID 118 (D): -1.610 -0.441 1.585 1.470 ----- -0.136 RESID 119 (Y): 1.319 0.217 0.274 -1.399 ----- 0.504 RESID 120 (Q): -0.610 -0.426 -0.358 -0.602 ----- -0.946 RESID 121 (E): -0.624 -0.133 0.468 -0.367 ----- -0.794 RESID 122 (A): 1.397 -0.179 0.639 0.249 ----- -0.228 RESID 123 (L): 0.581 -0.182 0.069 -0.074 ----- 0.131 RESID 124 (R): -0.664 -0.162 0.882 1.542 ----- 0.283 RESID 125 (S): 1.990 -0.133 -0.324 -6.617 ----- 0.884 RESID 126 (L): 3.636 -0.159 -0.369 -0.196 ----- -0.253 RESID 127 (A): 2.494 0.542 2.774 -0.498 ----- -0.315 RESID 128 (Q): 1.338 -0.026 0.352 0.027 ----- 0.738 RESID 129 (A): 0.235 0.091 -0.376 -0.694 ----- 0.101 RESID 130 (G): 2.125 ----- 2.768 -0.168 ----- 0.258 RESID 131 (A): 2.404 -0.973 1.262 1.371 ----- -0.062 RESID 132 (T): 4.415 -0.315 0.162 0.578 ----- -0.886 RESID 133 (I): 2.013 -0.002 -1.158 -0.072 ----- 0.161 RESID 134 (K): 0.459 -0.168 -0.477 0.094 ----- 1.037 RESID 135 (I): -0.814 0.413 0.109 -4.507 ----- 0.030 RESID 136 (M): 3.124 -0.820 -0.672 1.565 ----- 0.149 RESID 137 (N): 4.050 -0.077 -1.513 -1.280 ----- 1.255 RESID 138 (Y): 0.624 -0.685 -0.760 1.331 ----- 1.112 RESID 139 (D): -1.416 0.037 1.475 -0.291 ----- 0.086 RESID 140 (E): -2.139 -0.179 0.606 2.184 ----- -0.461 RESID 141 (F): -0.123 -0.539 -1.228 1.426 ----- 0.520 RESID 142 (Q): -1.431 -0.086 0.092 -0.389 ----- -0.215 RESID 143 (H): 1.834 -0.501 -0.219 -0.494 ----- 0.167 RESID 144 (C): -3.485 -0.623 -0.435 -0.035 ----- -0.509 RESID 145 (W): -0.270 -0.379 -0.592 -1.265 ----- -0.727 RESID 146 (S): -2.800 ----- 0.163 -0.107 ----- 0.621 RESID 147 (K): -4.836 0.003 -0.725 -2.452 ----- -0.328 RESID 148 (F): -2.383 0.191 -1.689 -1.899 ----- -0.035 RESID 149 (V): 3.229 0.443 1.372 -1.023 ----- -0.369 RESID 150 (Y): 6.695 0.216 -3.454 -3.611 ----- 0.555 RESID 151 (S): 5.536 0.383 2.292 -0.958 ----- -0.506 RESID 152 (Q): 5.293 -0.356 0.250 -0.323 ----- -0.210 RESID 153 (G): 1.016 ----- 0.310 -0.235 ----- 0.028 RESID 154 (A): 2.757 0.048 0.313 0.048 ----- -0.106 RESID 155 (P): ----- ----- -0.269 -0.479 ----- ----- RESID 156 (F): -5.629 -1.496 -0.636 -1.058 ----- 0.053 RESID 157 (Q): 4.581 -0.551 -1.997 -1.870 ----- -0.759 RESID 158 (P): ----- ----- -0.320 -0.962 ----- ----- RESID 159 (W): -5.624 -0.122 -0.309 -2.032 ----- -1.738 RESID 160 (D): -0.843 -0.273 0.894 0.787 ----- 0.280 RESID 161 (G): 4.084 ----- -1.100 0.047 ----- 0.508 RESID 162 (L): 0.798 0.042 1.794 2.584 ----- -1.198 RESID 163 (D): 0.060 0.012 -0.080 -0.696 ----- 0.059 RESID 164 (E): 3.599 -0.323 1.444 0.247 ----- -0.215 RESID 165 (H): 1.433 0.056 1.122 0.140 ----- 0.232 RESID 166 (S): 1.495 -0.092 0.613 0.926 ----- 0.048 RESID 167 (Q): 1.962 -0.126 1.614 0.539 ----- 0.416 RESID 168 (A): 1.053 0.112 2.344 0.156 ----- 0.416 RESID 169 (L): 2.039 -0.063 0.004 0.308 ----- 0.397 RESID 170 (S): 2.017 -0.082 1.270 -0.535 ----- 0.598 RESID 171 (G): 3.089 ----- 0.757 -0.274 ----- 0.064 RESID 172 (R): 2.401 0.064 0.396 -0.230 ----- 0.183 RESID 173 (L): 0.414 -0.248 0.237 -0.688 ----- 0.966 RESID 174 (G): -1.084 ----- 0.153 -0.096 ----- 0.371 RESID 175 (E): -1.384 -0.121 -0.016 0.334 ----- -0.197 RESID 176 (I): -0.058 -0.071 0.099 -0.854 ----- 0.232 RESID 177 (L): -1.059 -0.145 0.158 -1.530 ----- 0.606 RESID 178 (R): 1.092 -0.152 -2.111 -1.172 ----- -0.202 RESID 179 (H): 2.341 0.111 -1.641 -2.765 ----- -0.181 DATA CS_STAT_INFO N RMS: 3.098 ppm Count: 145 Average Difference: -0.687 +/- 3.031 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 141 Average Difference: 0.061 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 154 Average Difference: -0.011 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 2.139 ppm Count: 159 Average Difference: 0.644 +/- 2.047 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 145 Average Difference: -0.047 +/- 0.609 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.241 123.241 119.523 3.718 RESID 2 (D): C 174.657 174.657 174.169 0.488 RESID 2 (D): CA 52.100 52.100 55.043 -2.943 RESID 2 (D): H 8.114 8.114 8.789 -0.675 RESID 3 (P): C 178.464 178.464 175.390 3.074 RESID 3 (P): CA 66.499 66.499 62.928 3.571 RESID 4 (D): N 118.258 118.258 124.057 -5.799 RESID 4 (D): HA 4.448 4.448 4.854 -0.406 RESID 4 (D): C 178.808 178.808 177.126 1.682 RESID 4 (D): CA 57.247 57.247 55.520 1.727 RESID 4 (D): H 8.509 8.509 8.256 0.253 RESID 5 (T): N 119.780 119.780 115.185 4.595 RESID 5 (T): HA 3.859 3.859 4.295 -0.436 RESID 5 (T): C 177.699 177.699 175.562 2.137 RESID 5 (T): CA 66.182 66.182 65.858 0.324 RESID 5 (T): H 8.150 8.150 8.521 -0.371 RESID 6 (F): N 124.329 124.329 121.116 3.213 RESID 6 (F): HA 4.204 4.204 4.740 -0.536 RESID 6 (F): C 176.665 176.665 176.843 -0.178 RESID 6 (F): CA 61.800 61.800 61.653 0.147 RESID 6 (F): H 8.297 8.297 8.669 -0.372 RESID 7 (S): N 116.185 116.185 113.409 2.776 RESID 7 (S): C 176.138 176.138 175.610 0.528 RESID 7 (S): CA 61.480 61.480 60.522 0.959 RESID 7 (S): H 8.752 8.752 8.662 0.090 RESID 8 (Y): N 118.689 118.689 119.064 -0.375 RESID 8 (Y): HA 4.047 4.047 4.418 -0.371 RESID 8 (Y): C 177.077 177.077 176.849 0.228 RESID 8 (Y): CA 60.282 60.282 61.057 -0.775 RESID 8 (Y): H 7.967 7.967 7.424 0.543 RESID 9 (N): N 113.034 113.034 113.333 -0.299 RESID 9 (N): HA 4.230 4.230 4.849 -0.619 RESID 9 (N): C 175.101 175.101 174.705 0.396 RESID 9 (N): CA 56.087 56.087 53.208 2.879 RESID 9 (N): H 7.577 7.577 7.849 -0.272 RESID 10 (F): N 117.719 117.719 118.612 -0.893 RESID 10 (F): HA 3.876 3.876 4.540 -0.664 RESID 10 (F): C 171.880 171.880 174.097 -2.217 RESID 10 (F): CA 58.762 58.762 57.374 1.388 RESID 10 (F): H 8.655 8.655 7.740 0.915 RESID 11 (N): N 114.885 114.885 114.008 0.877 RESID 11 (N): C 174.730 174.730 174.611 0.119 RESID 11 (N): CA 53.439 53.439 52.271 1.168 RESID 11 (N): H 6.097 6.097 7.532 -1.435 RESID 12 (N): N 121.039 121.039 117.473 3.566 RESID 12 (N): HA 4.365 4.365 4.785 -0.420 RESID 12 (N): C 174.578 174.578 174.445 0.133 RESID 12 (N): CA 51.417 51.417 53.969 -2.552 RESID 12 (N): H 6.688 6.688 8.930 -2.242 RESID 13 (R): N 119.646 119.646 119.015 0.631 RESID 13 (R): HA 3.588 3.588 4.512 -0.924 RESID 13 (R): C 175.049 175.049 173.829 1.220 RESID 13 (R): CA 54.330 54.330 52.358 1.972 RESID 13 (R): H 7.589 7.589 7.775 -0.186 RESID 14 (P): C 176.477 176.477 176.501 -0.024 RESID 14 (P): CA 63.180 63.180 62.312 0.868 RESID 15 (I): N 120.304 120.304 123.099 -2.795 RESID 15 (I): HA 4.283 4.283 3.731 0.552 RESID 15 (I): C 175.956 175.956 177.481 -1.525 RESID 15 (I): CA 60.026 60.026 62.822 -2.796 RESID 15 (I): H 7.827 7.827 8.425 -0.598 RESID 16 (L): N 124.585 124.585 117.746 6.839 RESID 16 (L): HA 4.301 4.301 4.338 -0.037 RESID 16 (L): C 177.213 177.213 176.880 0.333 RESID 16 (L): CA 55.089 55.089 54.969 0.120 RESID 16 (L): H 8.283 8.283 7.785 0.498 RESID 17 (S): N 115.176 115.176 112.088 3.088 RESID 17 (S): C 173.733 173.733 174.248 -0.515 RESID 17 (S): CA 57.371 57.371 58.439 -1.068 RESID 17 (S): H 7.782 7.782 7.945 -0.163 RESID 18 (R): N 122.072 122.072 123.519 -1.447 RESID 18 (R): HA 4.204 4.204 4.324 -0.120 RESID 18 (R): C 176.524 176.524 175.665 0.859 RESID 18 (R): CA 55.944 55.944 55.944 0.000 RESID 18 (R): H 8.318 8.318 8.597 -0.279 RESID 21 (T): HA 4.574 4.574 4.220 0.354 RESID 22 (V): HA 4.030 4.030 4.281 -0.251 RESID 22 (V): CA 61.772 61.772 62.037 -0.265 RESID 24 (L): HA 5.079 5.079 5.182 -0.103 RESID 24 (L): C 174.326 174.326 175.383 -1.057 RESID 24 (L): CA 54.203 54.203 54.415 -0.212 RESID 25 (C): N 126.908 126.908 122.798 4.110 RESID 25 (C): HA 4.699 4.699 5.239 -0.540 RESID 25 (C): C 173.285 173.285 174.683 -1.398 RESID 25 (C): CA 57.086 57.086 59.897 -2.811 RESID 25 (C): H 9.325 9.325 8.694 0.631 RESID 26 (Y): N 120.745 120.745 124.715 -3.970 RESID 26 (Y): HA 6.300 6.300 5.982 0.318 RESID 26 (Y): C 173.449 173.449 174.000 -0.551 RESID 26 (Y): CA 54.582 54.582 54.713 -0.131 RESID 26 (Y): H 9.039 9.039 8.916 0.123 RESID 27 (E): N 118.222 118.222 117.167 1.055 RESID 27 (E): C 175.348 175.348 175.449 -0.101 RESID 27 (E): CA 54.548 54.548 55.451 -0.903 RESID 27 (E): H 9.358 9.358 8.727 0.631 RESID 28 (V): N 124.182 124.182 118.598 5.584 RESID 28 (V): HA 4.914 4.914 4.966 -0.052 RESID 28 (V): C 174.085 174.085 174.748 -0.663 RESID 28 (V): CA 61.231 61.231 61.839 -0.608 RESID 28 (V): H 9.479 9.479 9.292 0.187 RESID 29 (K): N 127.566 127.566 125.445 2.121 RESID 29 (K): HA 5.391 5.391 4.787 0.604 RESID 29 (K): C 175.631 175.631 175.300 0.331 RESID 29 (K): CA 54.136 54.136 53.221 0.915 RESID 29 (K): H 9.151 9.151 8.765 0.386 RESID 30 (T): N 118.721 118.721 110.786 7.935 RESID 30 (T): HA 4.617 4.617 4.282 0.335 RESID 30 (T): C 173.948 173.948 175.446 -1.498 RESID 30 (T): CA 61.228 61.228 60.211 1.017 RESID 30 (T): H 8.615 8.615 8.156 0.459 RESID 31 (K): N 125.634 125.634 120.524 5.110 RESID 31 (K): HA 3.868 3.868 4.097 -0.229 RESID 31 (K): C 176.799 176.799 177.666 -0.867 RESID 31 (K): CA 56.250 56.250 57.878 -1.628 RESID 31 (K): H 8.400 8.400 8.113 0.287 RESID 32 (G): N 111.069 111.069 108.785 2.284 RESID 32 (G): C 171.007 171.007 173.714 -2.707 RESID 32 (G): CA 44.006 44.006 43.004 1.002 RESID 32 (G): H 8.170 8.170 8.063 0.107 RESID 33 (P): C 176.964 176.964 177.692 -0.728 RESID 33 (P): CA 62.675 62.675 63.890 -1.215 RESID 34 (S): N 117.301 117.301 113.485 3.816 RESID 34 (S): HA 4.372 4.372 4.521 -0.149 RESID 34 (S): C 173.728 173.728 174.079 -0.351 RESID 34 (S): CA 57.933 57.933 56.687 1.246 RESID 34 (S): H 8.383 8.383 7.808 0.575 RESID 35 (R): N 123.829 123.829 121.428 2.401 RESID 35 (R): HA 4.572 4.572 4.477 0.095 RESID 35 (R): C 173.256 173.256 174.981 -1.725 RESID 35 (R): CA 53.217 53.217 54.710 -1.493 RESID 35 (R): H 8.153 8.153 8.353 -0.200 RESID 37 (P): C 176.060 176.060 177.077 -1.017 RESID 37 (P): CA 63.234 63.234 63.955 -0.721 RESID 38 (L): N 126.508 126.508 120.312 6.196 RESID 38 (L): HA 4.139 4.139 4.274 -0.135 RESID 38 (L): C 176.490 176.490 177.976 -1.486 RESID 38 (L): CA 55.202 55.202 54.852 0.350 RESID 38 (L): H 8.347 8.347 7.431 0.916 RESID 39 (D): N 120.060 120.060 119.394 0.666 RESID 39 (D): HA 4.371 4.371 4.425 -0.054 RESID 39 (D): C 175.525 175.525 176.575 -1.050 RESID 39 (D): CA 53.948 53.948 56.692 -2.744 RESID 39 (D): H 8.299 8.299 8.547 -0.248 RESID 40 (A): N 123.020 123.020 118.490 4.530 RESID 40 (A): HA 4.366 4.366 4.248 0.118 RESID 40 (A): C 177.243 177.243 175.482 1.761 RESID 40 (A): CA 51.583 51.583 52.126 -0.543 RESID 40 (A): H 7.972 7.972 7.640 0.332 RESID 41 (K): N 120.582 120.582 117.773 2.809 RESID 41 (K): HA 4.350 4.350 3.900 0.450 RESID 41 (K): C 175.874 175.874 174.182 1.692 RESID 41 (K): CA 56.520 56.520 56.754 -0.234 RESID 41 (K): H 8.286 8.286 8.181 0.105 RESID 42 (I): N 119.815 119.815 116.220 3.595 RESID 42 (I): HA 4.878 4.878 4.895 -0.017 RESID 42 (I): C 174.828 174.828 175.404 -0.576 RESID 42 (I): CA 59.878 59.878 59.509 0.369 RESID 42 (I): H 7.830 7.830 7.187 0.643 RESID 43 (F): N 126.131 126.131 126.238 -0.107 RESID 43 (F): HA 4.885 4.885 4.920 -0.035 RESID 43 (F): C 173.801 173.801 174.780 -0.979 RESID 43 (F): CA 56.273 56.273 56.643 -0.370 RESID 43 (F): H 8.780 8.780 8.715 0.065 RESID 44 (R): N 122.879 122.879 120.862 2.017 RESID 44 (R): HA 5.506 5.506 5.117 0.389 RESID 44 (R): C 175.196 175.196 175.372 -0.176 RESID 44 (R): CA 54.267 54.267 55.137 -0.870 RESID 44 (R): H 8.368 8.368 8.589 -0.221 RESID 45 (G): N 108.917 108.917 108.356 0.561 RESID 45 (G): C 169.838 169.838 171.784 -1.946 RESID 45 (G): CA 44.841 44.841 44.355 0.486 RESID 45 (G): H 7.714 7.714 7.875 -0.161 RESID 46 (Q): N 113.774 113.774 116.917 -3.143 RESID 46 (Q): HA 5.607 5.607 5.102 0.505 RESID 46 (Q): C 174.884 174.884 174.553 0.331 RESID 46 (Q): CA 53.906 53.906 54.543 -0.637 RESID 46 (Q): H 8.411 8.411 8.564 -0.153 RESID 47 (V): N 120.282 120.282 120.773 -0.491 RESID 47 (V): HA 4.375 4.375 4.246 0.129 RESID 47 (V): C 172.005 172.005 174.655 -2.650 RESID 47 (V): CA 59.977 59.977 62.118 -2.141 RESID 47 (V): H 9.499 9.499 8.440 1.059 RESID 49 (S): C 173.486 173.486 174.541 -1.055 RESID 49 (S): CA 57.077 57.077 58.653 -1.576 RESID 50 (E): N 123.998 123.998 122.628 1.370 RESID 50 (E): C 175.276 175.276 175.728 -0.452 RESID 50 (E): CA 54.505 54.505 55.823 -1.318 RESID 50 (E): H 8.748 8.748 8.681 0.067 RESID 51 (D): N 123.737 123.737 122.132 1.605 RESID 51 (D): C 176.320 176.320 176.728 -0.408 RESID 51 (D): CA 52.910 52.910 54.199 -1.289 RESID 51 (D): H 8.479 8.479 8.301 0.178 RESID 52 (K): N 114.578 114.578 119.647 -5.069 RESID 52 (K): HA 4.132 4.132 4.213 -0.081 RESID 52 (K): C 175.538 175.538 177.186 -1.648 RESID 52 (K): CA 57.089 57.089 57.802 -0.713 RESID 52 (K): H 7.677 7.677 8.392 -0.715 RESID 53 (Y): N 124.836 124.836 119.001 5.835 RESID 53 (Y): HA 4.770 4.770 4.529 0.241 RESID 53 (Y): C 175.498 175.498 176.317 -0.819 RESID 53 (Y): CA 53.507 53.507 57.440 -3.933 RESID 53 (Y): H 8.490 8.490 7.890 0.600 RESID 54 (H): N 128.974 128.974 123.536 5.438 RESID 54 (H): HA 4.756 4.756 4.626 0.130 RESID 54 (H): C 174.123 174.123 174.932 -0.809 RESID 54 (H): CA 53.734 53.734 54.824 -1.090 RESID 54 (H): H 8.622 8.622 8.233 0.389 RESID 56 (E): C 178.356 178.356 178.433 -0.077 RESID 56 (E): CA 60.597 60.597 58.229 2.368 RESID 57 (M): N 113.971 113.971 118.264 -4.293 RESID 57 (M): HA 4.433 4.433 4.430 0.003 RESID 57 (M): C 180.454 180.454 178.343 2.111 RESID 57 (M): CA 55.453 55.453 58.323 -2.870 RESID 57 (M): H 6.807 6.807 8.428 -1.621 RESID 58 (R): N 123.367 123.367 120.684 2.683 RESID 58 (R): HA 3.764 3.764 3.978 -0.214 RESID 58 (R): C 179.588 179.588 177.987 1.601 RESID 58 (R): CA 58.505 58.505 60.056 -1.551 RESID 58 (R): H 7.658 7.658 8.294 -0.636 RESID 59 (F): N 121.256 121.256 117.232 4.024 RESID 59 (F): HA 3.558 3.558 4.089 -0.531 RESID 59 (F): C 175.915 175.915 176.366 -0.451 RESID 59 (F): CA 61.355 61.355 60.282 1.073 RESID 59 (F): H 8.925 8.925 8.515 0.410 RESID 60 (L): N 118.280 118.280 117.845 0.435 RESID 60 (L): HA 3.472 3.472 3.476 -0.004 RESID 60 (L): C 179.572 179.572 178.484 1.088 RESID 60 (L): CA 57.365 57.365 56.861 0.505 RESID 60 (L): H 7.587 7.587 7.014 0.573 RESID 61 (S): N 115.099 115.099 115.715 -0.616 RESID 61 (S): HA 4.053 4.053 4.078 -0.025 RESID 61 (S): C 176.822 176.822 176.502 0.320 RESID 61 (S): CA 60.923 60.923 61.731 -0.808 RESID 61 (S): H 7.479 7.479 8.461 -0.982 RESID 62 (L): N 123.881 123.881 118.645 5.236 RESID 62 (L): HA 3.394 3.394 3.984 -0.590 RESID 62 (L): C 177.319 177.319 177.295 0.024 RESID 62 (L): CA 56.877 56.877 57.536 -0.659 RESID 62 (L): H 7.302 7.302 7.315 -0.013 RESID 63 (V): N 115.745 115.745 118.089 -2.344 RESID 63 (V): HA 2.679 2.679 3.206 -0.527 RESID 63 (V): C 178.913 178.913 177.149 1.764 RESID 63 (V): CA 64.567 64.567 65.857 -1.290 RESID 63 (V): H 7.039 7.039 7.211 -0.172 RESID 64 (S): N 114.324 114.324 112.460 1.864 RESID 64 (S): C 176.376 176.376 175.454 0.922 RESID 64 (S): CA 60.925 60.925 60.489 0.436 RESID 64 (S): H 7.205 7.205 7.515 -0.310 RESID 65 (K): N 121.823 121.823 117.922 3.901 RESID 65 (K): HA 4.075 4.075 4.417 -0.342 RESID 65 (K): C 178.346 178.346 176.643 1.703 RESID 65 (K): CA 57.294 57.294 56.596 0.698 RESID 65 (K): H 7.294 7.294 7.379 -0.085 RESID 66 (W): N 120.291 120.291 122.875 -2.584 RESID 66 (W): HA 4.474 4.474 4.681 -0.207 RESID 66 (W): CA 56.009 56.009 55.278 0.731 RESID 66 (W): H 7.834 7.834 7.742 0.092 RESID 69 (H): C 176.475 176.475 174.597 1.878 RESID 69 (H): CA 56.029 56.029 55.853 0.176 RESID 70 (R): N 121.733 121.733 121.015 0.718 RESID 70 (R): HA 3.497 3.497 4.557 -1.060 RESID 70 (R): C 175.806 175.806 176.112 -0.306 RESID 70 (R): CA 57.342 57.342 56.212 1.130 RESID 70 (R): H 8.527 8.527 7.954 0.573 RESID 71 (D): N 116.800 116.800 120.633 -3.833 RESID 71 (D): C 175.213 175.213 176.510 -1.297 RESID 71 (D): CA 53.027 53.027 55.255 -2.228 RESID 71 (D): H 8.599 8.599 8.550 0.049 RESID 72 (Q): N 119.761 119.761 119.873 -0.112 RESID 72 (Q): HA 4.522 4.522 4.384 0.138 RESID 72 (Q): C 172.972 172.972 175.102 -2.130 RESID 72 (Q): CA 53.807 53.807 55.485 -1.678 RESID 72 (Q): H 7.629 7.629 7.900 -0.271 RESID 73 (E): N 117.994 117.994 117.268 0.726 RESID 73 (E): C 176.011 176.011 175.087 0.924 RESID 73 (E): CA 54.896 54.896 55.566 -0.670 RESID 73 (E): H 7.984 7.984 8.388 -0.404 RESID 74 (Y): N 120.098 120.098 120.601 -0.503 RESID 74 (Y): HA 5.123 5.123 4.838 0.285 RESID 74 (Y): C 174.675 174.675 173.828 0.847 RESID 74 (Y): CA 56.742 56.742 57.168 -0.426 RESID 74 (Y): H 8.860 8.860 8.388 0.472 RESID 75 (E): N 123.539 123.539 123.133 0.406 RESID 75 (E): HA 4.893 4.893 5.170 -0.277 RESID 75 (E): C 175.614 175.614 174.778 0.836 RESID 75 (E): CA 54.571 54.571 54.066 0.505 RESID 75 (E): H 9.321 9.321 8.238 1.083 RESID 76 (V): N 128.647 128.647 125.869 2.778 RESID 76 (V): HA 5.186 5.186 5.242 -0.056 RESID 76 (V): C 175.004 175.004 175.133 -0.129 RESID 76 (V): CA 60.376 60.376 59.798 0.578 RESID 76 (V): H 9.399 9.399 8.855 0.544 RESID 77 (T): N 126.297 126.297 121.225 5.072 RESID 77 (T): HA 5.223 5.223 4.776 0.447 RESID 77 (T): C 173.353 173.353 172.968 0.385 RESID 77 (T): CA 61.442 61.442 61.760 -0.318 RESID 77 (T): H 9.597 9.597 8.422 1.175 RESID 78 (W): N 125.914 125.914 127.201 -1.287 RESID 78 (W): HA 5.670 5.670 4.813 0.857 RESID 78 (W): C 174.723 174.723 174.273 0.450 RESID 78 (W): CA 48.205 48.205 55.299 -7.094 RESID 78 (W): H 9.173 9.173 9.252 -0.079 RESID 79 (Y): N 120.962 120.962 124.368 -3.406 RESID 79 (Y): HA 5.317 5.317 4.744 0.573 RESID 79 (Y): CA 56.699 56.699 58.127 -1.428 RESID 79 (Y): H 9.322 9.322 9.143 0.179 RESID 80 (I): N 125.201 125.201 123.864 1.337 RESID 80 (I): HA 5.929 5.929 4.176 1.753 RESID 80 (I): CA 43.836 43.836 60.623 -16.787 RESID 80 (I): H 9.634 9.634 8.178 1.456 RESID 86 (T): HA 3.629 3.629 4.062 -0.433 RESID 86 (T): C 175.273 175.273 176.153 -0.880 RESID 86 (T): CA 60.845 60.845 66.730 -5.885 RESID 87 (K): N 121.904 121.904 120.441 1.463 RESID 87 (K): HA 3.943 3.943 4.413 -0.470 RESID 87 (K): C 178.969 178.969 178.168 0.801 RESID 87 (K): CA 59.326 59.326 58.601 0.725 RESID 87 (K): H 7.728 7.728 8.261 -0.533 RESID 88 (C): N 121.877 121.877 119.161 2.716 RESID 88 (C): HA 3.934 3.934 4.820 -0.886 RESID 88 (C): C 178.168 178.168 177.053 1.115 RESID 88 (C): CA 65.201 65.201 61.388 3.813 RESID 88 (C): H 8.717 8.717 7.936 0.781 RESID 89 (A): N 120.872 120.872 122.983 -2.111 RESID 89 (A): HA 3.889 3.889 4.166 -0.277 RESID 89 (A): C 179.782 179.782 179.148 0.634 RESID 89 (A): CA 55.300 55.300 55.103 0.197 RESID 89 (A): H 9.009 9.009 8.021 0.988 RESID 90 (R): N 117.797 117.797 117.698 0.099 RESID 90 (R): HA 3.985 3.985 4.019 -0.034 RESID 90 (R): C 179.333 179.333 178.281 1.052 RESID 90 (R): CA 59.353 59.353 59.450 -0.097 RESID 90 (R): H 7.912 7.912 7.657 0.255 RESID 91 (D): N 121.892 121.892 119.772 2.120 RESID 91 (D): HA 4.475 4.475 4.485 -0.010 RESID 91 (D): C 180.593 180.593 178.338 2.255 RESID 91 (D): CA 57.329 57.329 57.387 -0.058 RESID 91 (D): H 8.413 8.413 8.272 0.141 RESID 92 (M): N 121.165 121.165 118.888 2.277 RESID 92 (M): HA 4.453 4.453 4.153 0.300 RESID 92 (M): C 177.594 177.594 177.987 -0.393 RESID 92 (M): CA 56.255 56.255 59.231 -2.976 RESID 92 (M): H 8.986 8.986 7.788 1.198 RESID 93 (A): N 124.315 124.315 120.498 3.817 RESID 93 (A): HA 3.818 3.818 3.972 -0.154 RESID 93 (A): C 179.351 179.351 179.580 -0.229 RESID 93 (A): CA 55.459 55.459 55.049 0.410 RESID 93 (A): H 8.090 8.090 7.858 0.232 RESID 94 (T): N 115.375 115.375 116.209 -0.834 RESID 94 (T): HA 3.854 3.854 4.035 -0.180 RESID 94 (T): C 175.971 175.971 176.304 -0.333 RESID 94 (T): CA 66.140 66.140 66.923 -0.783 RESID 94 (T): H 7.908 7.908 7.858 0.050 RESID 95 (F): N 121.559 121.559 123.111 -1.552 RESID 95 (F): HA 4.189 4.189 4.250 -0.061 RESID 95 (F): C 178.456 178.456 176.321 2.135 RESID 95 (F): CA 61.307 61.307 61.192 0.115 RESID 95 (F): H 7.845 7.845 8.061 -0.216 RESID 96 (L): N 120.614 120.614 119.778 0.836 RESID 96 (L): HA 3.751 3.751 3.563 0.188 RESID 96 (L): C 179.846 179.846 178.754 1.092 RESID 96 (L): CA 57.121 57.121 57.822 -0.701 RESID 96 (L): H 8.493 8.493 8.492 0.001 RESID 97 (Q): N 118.135 118.135 117.481 0.654 RESID 97 (Q): HA 4.072 4.072 4.077 -0.005 RESID 97 (Q): C 177.940 177.940 177.874 0.066 RESID 97 (Q): CA 57.989 57.989 58.437 -0.448 RESID 97 (Q): H 7.971 7.971 8.068 -0.097 RESID 98 (E): N 115.676 115.676 117.883 -2.207 RESID 98 (E): HA 4.222 4.222 4.180 0.042 RESID 98 (E): C 176.364 176.364 177.832 -1.468 RESID 98 (E): CA 56.465 56.465 57.158 -0.693 RESID 98 (E): H 7.473 7.473 7.781 -0.308 RESID 99 (N): N 121.312 121.312 119.277 2.035 RESID 99 (N): HA 4.986 4.986 4.462 0.524 RESID 99 (N): C 174.155 174.155 175.802 -1.647 RESID 99 (N): CA 51.958 51.958 54.316 -2.358 RESID 99 (N): H 7.520 7.520 7.983 -0.463 RESID 100 (T): N 111.032 111.032 113.730 -2.698 RESID 100 (T): HA 4.438 4.438 3.884 0.554 RESID 100 (T): C 174.600 174.600 174.064 0.536 RESID 100 (T): CA 63.613 63.613 63.244 0.369 RESID 100 (T): H 7.985 7.985 7.662 0.323 RESID 101 (H): C 173.419 173.419 173.390 0.029 RESID 101 (H): CA 56.546 56.546 58.322 -1.776 RESID 102 (V): N 123.373 123.373 116.991 6.382 RESID 102 (V): HA 4.643 4.643 5.058 -0.415 RESID 102 (V): C 174.248 174.248 174.793 -0.545 RESID 102 (V): CA 61.015 61.015 59.941 1.075 RESID 102 (V): H 7.561 7.561 7.640 -0.079 RESID 103 (T): N 119.261 119.261 120.737 -1.476 RESID 103 (T): HA 4.702 4.702 5.039 -0.337 RESID 103 (T): C 173.198 173.198 173.803 -0.605 RESID 103 (T): CA 59.956 59.956 59.864 0.092 RESID 103 (T): H 8.370 8.370 8.724 -0.354 RESID 104 (L): N 128.085 128.085 125.186 2.899 RESID 104 (L): HA 5.123 5.123 4.825 0.298 RESID 104 (L): C 175.009 175.009 175.471 -0.462 RESID 104 (L): CA 53.231 53.231 53.770 -0.539 RESID 104 (L): H 9.373 9.373 8.611 0.762 RESID 105 (T): N 126.064 126.064 120.502 5.562 RESID 105 (T): HA 4.560 4.560 4.851 -0.291 RESID 105 (T): C 171.873 171.873 174.534 -2.661 RESID 105 (T): CA 61.546 61.546 61.062 0.484 RESID 105 (T): H 8.561 8.561 8.911 -0.350 RESID 106 (I): N 125.679 125.679 124.837 0.842 RESID 106 (I): HA 4.207 4.207 4.802 -0.595 RESID 106 (I): C 172.536 172.536 174.714 -2.178 RESID 106 (I): CA 59.887 59.887 62.021 -2.134 RESID 106 (I): H 9.190 9.190 8.216 0.974 RESID 107 (F): N 126.337 126.337 122.841 3.496 RESID 107 (F): HA 5.256 5.256 5.563 -0.307 RESID 107 (F): C 175.694 175.694 175.203 0.491 RESID 107 (F): CA 56.342 56.342 56.313 0.029 RESID 107 (F): H 9.135 9.135 8.936 0.199 RESID 108 (V): N 118.789 118.789 121.640 -2.851 RESID 108 (V): HA 5.020 5.020 4.487 0.533 RESID 108 (V): C 176.539 176.539 174.547 1.992 RESID 108 (V): CA 58.498 58.498 60.919 -2.421 RESID 108 (V): H 8.936 8.936 8.323 0.613 RESID 109 (A): N 129.108 129.108 130.582 -1.474 RESID 109 (A): HA 4.524 4.524 4.815 -0.291 RESID 109 (A): C 175.933 175.933 177.705 -1.772 RESID 109 (A): CA 55.038 55.038 52.450 2.587 RESID 109 (A): H 8.509 8.509 8.533 -0.024 RESID 110 (R): N 110.165 110.165 120.541 -10.376 RESID 110 (R): HA 4.505 4.505 4.361 0.144 RESID 110 (R): C 175.120 175.120 176.757 -1.637 RESID 110 (R): CA 54.555 54.555 56.330 -1.775 RESID 110 (R): H 6.677 6.677 7.920 -1.243 RESID 111 (L): N 119.767 119.767 121.825 -2.058 RESID 111 (L): HA 4.515 4.515 4.779 -0.264 RESID 111 (L): CA 53.198 53.198 54.736 -1.538 RESID 111 (L): H 7.031 7.031 8.463 -1.432 RESID 117 (P): C 178.666 178.666 177.761 0.905 RESID 117 (P): CA 64.996 64.996 64.471 0.525 RESID 118 (D): N 118.659 118.659 118.063 0.596 RESID 118 (D): HA 4.434 4.434 4.753 -0.319 RESID 118 (D): C 178.263 178.263 177.614 0.649 RESID 118 (D): CA 56.740 56.740 56.084 0.656 RESID 118 (D): H 8.215 8.215 8.455 -0.240 RESID 119 (Y): N 122.818 122.818 120.859 1.959 RESID 119 (Y): HA 4.204 4.204 3.961 0.243 RESID 119 (Y): C 177.538 177.538 177.312 0.226 RESID 119 (Y): CA 60.942 60.942 62.127 -1.185 RESID 119 (Y): H 7.994 7.994 7.718 0.276 RESID 120 (Q): N 117.143 117.143 116.769 0.374 RESID 120 (Q): HA 3.508 3.508 3.817 -0.309 RESID 120 (Q): C 177.702 177.702 178.444 -0.742 RESID 120 (Q): CA 58.986 58.986 59.350 -0.364 RESID 120 (Q): H 7.898 7.898 8.607 -0.710 RESID 121 (E): N 117.707 117.707 119.876 -2.169 RESID 121 (E): HA 3.891 3.891 3.977 -0.086 RESID 121 (E): C 178.815 178.815 178.827 -0.012 RESID 121 (E): CA 58.603 58.603 58.862 -0.259 RESID 121 (E): H 7.829 7.829 7.661 0.168 RESID 122 (A): N 123.710 123.710 122.612 1.098 RESID 122 (A): HA 3.900 3.900 4.089 -0.189 RESID 122 (A): C 180.296 180.296 179.410 0.886 RESID 122 (A): CA 54.949 54.949 54.767 0.181 RESID 122 (A): H 7.881 7.881 8.253 -0.372 RESID 123 (L): N 119.307 119.307 117.311 1.996 RESID 123 (L): HA 3.791 3.791 3.797 -0.006 RESID 123 (L): C 179.075 179.075 178.540 0.535 RESID 123 (L): CA 57.537 57.537 57.559 -0.022 RESID 123 (L): H 8.073 8.073 7.793 0.280 RESID 124 (R): N 118.146 118.146 117.510 0.636 RESID 124 (R): HA 3.832 3.832 3.960 -0.128 RESID 124 (R): C 179.745 179.745 178.642 1.103 RESID 124 (R): CA 60.155 60.155 58.505 1.650 RESID 124 (R): H 8.074 8.074 7.537 0.537 RESID 125 (S): N 117.399 117.399 116.496 0.903 RESID 125 (S): HA 4.151 4.151 4.193 -0.042 RESID 125 (S): C 176.389 176.389 176.476 -0.087 RESID 125 (S): CA 54.752 54.752 61.342 -6.590 RESID 125 (S): H 8.471 8.471 7.360 1.111 RESID 126 (L): N 125.924 125.924 122.115 3.809 RESID 126 (L): HA 3.970 3.970 3.937 0.033 RESID 126 (L): C 177.721 177.721 178.662 -0.941 RESID 126 (L): CA 57.423 57.423 58.318 -0.895 RESID 126 (L): H 7.621 7.621 7.453 0.168 RESID 127 (A): N 122.932 122.932 120.566 2.366 RESID 127 (A): HA 4.676 4.676 4.327 0.349 RESID 127 (A): C 182.614 182.614 179.560 3.054 RESID 127 (A): CA 53.974 53.974 54.417 -0.443 RESID 127 (A): H 7.973 7.973 7.538 0.435 RESID 128 (Q): N 120.408 120.408 117.458 2.950 RESID 128 (Q): HA 4.029 4.029 4.065 -0.036 RESID 128 (Q): C 177.613 177.613 177.510 0.103 RESID 128 (Q): CA 58.051 58.051 58.090 -0.039 RESID 128 (Q): H 8.690 8.690 7.710 0.980 RESID 129 (A): N 120.391 120.391 120.026 0.365 RESID 129 (A): HA 4.283 4.283 4.185 0.098 RESID 129 (A): C 177.019 177.019 177.343 -0.324 RESID 129 (A): CA 52.171 52.171 52.978 -0.807 RESID 129 (A): H 7.542 7.542 7.545 -0.003 RESID 130 (G): N 104.533 104.533 103.758 0.775 RESID 130 (G): C 175.291 175.291 172.397 2.894 RESID 130 (G): CA 44.275 44.275 44.705 -0.430 RESID 130 (G): H 7.760 7.760 7.739 0.021 RESID 131 (A): N 124.759 124.759 122.007 2.752 RESID 131 (A): HA 4.587 4.587 5.533 -0.946 RESID 131 (A): C 177.045 177.045 175.562 1.483 RESID 131 (A): CA 51.614 51.614 50.071 1.543 RESID 131 (A): H 7.543 7.543 7.773 -0.230 RESID 132 (T): N 120.565 120.565 116.126 4.439 RESID 132 (T): HA 4.293 4.293 4.582 -0.289 RESID 132 (T): C 172.940 172.940 173.016 -0.076 RESID 132 (T): CA 62.285 62.285 61.832 0.453 RESID 132 (T): H 7.983 7.983 8.767 -0.784 RESID 133 (I): N 128.874 128.874 126.966 1.908 RESID 133 (I): HA 4.705 4.705 4.558 0.147 RESID 133 (I): C 173.707 173.707 174.722 -1.015 RESID 133 (I): CA 59.898 59.898 60.306 -0.408 RESID 133 (I): H 8.641 8.641 8.456 0.185 RESID 134 (K): N 125.904 125.904 126.067 -0.163 RESID 134 (K): HA 4.490 4.490 4.637 -0.147 RESID 134 (K): C 174.736 174.736 174.956 -0.220 RESID 134 (K): CA 53.906 53.906 53.295 0.611 RESID 134 (K): H 8.878 8.878 7.841 1.037 RESID 135 (I): N 121.444 121.444 121.878 -0.434 RESID 135 (I): HA 4.644 4.644 4.356 0.288 RESID 135 (I): C 177.563 177.563 177.360 0.203 RESID 135 (I): CA 56.834 56.834 60.521 -3.687 RESID 135 (I): H 8.601 8.601 8.414 0.187 RESID 136 (M): N 124.557 124.557 122.725 1.832 RESID 136 (M): HA 3.741 3.741 4.641 -0.900 RESID 136 (M): C 174.070 174.070 174.795 -0.725 RESID 136 (M): CA 58.298 58.298 56.707 1.591 RESID 136 (M): H 8.550 8.550 8.256 0.294 RESID 137 (N): N 126.678 126.678 122.009 4.669 RESID 137 (N): HA 5.008 5.008 5.178 -0.170 RESID 137 (N): C 174.733 174.733 176.281 -1.548 RESID 137 (N): CA 50.894 50.894 52.323 -1.429 RESID 137 (N): H 9.480 9.480 8.077 1.403 RESID 138 (Y): N 123.587 123.587 122.447 1.140 RESID 138 (Y): HA 3.841 3.841 4.524 -0.683 RESID 138 (Y): C 176.154 176.154 176.885 -0.731 RESID 138 (Y): CA 63.811 63.811 62.073 1.738 RESID 138 (Y): H 9.914 9.914 8.847 1.067 RESID 139 (D): N 116.024 116.024 118.468 -2.444 RESID 139 (D): HA 4.116 4.116 4.051 0.065 RESID 139 (D): C 179.067 179.067 177.763 1.304 RESID 139 (D): CA 57.491 57.491 57.695 -0.204 RESID 139 (D): H 8.976 8.976 8.534 0.442 RESID 140 (E): N 118.087 118.087 119.957 -1.870 RESID 140 (E): HA 3.826 3.826 3.984 -0.158 RESID 140 (E): C 178.692 178.692 177.993 0.699 RESID 140 (E): CA 60.600 60.600 58.303 2.297 RESID 140 (E): H 7.540 7.540 8.149 -0.609 RESID 141 (F): N 119.608 119.608 120.069 -0.461 RESID 141 (F): HA 3.788 3.788 4.264 -0.476 RESID 141 (F): C 176.881 176.881 178.154 -1.273 RESID 141 (F): CA 62.703 62.703 61.715 0.988 RESID 141 (F): H 8.032 8.032 7.713 0.319 RESID 142 (Q): N 118.759 118.759 119.589 -0.830 RESID 142 (Q): HA 4.021 4.021 4.048 -0.027 RESID 142 (Q): C 177.945 177.945 177.592 0.353 RESID 142 (Q): CA 58.779 58.779 59.401 -0.622 RESID 142 (Q): H 8.223 8.223 8.723 -0.500 RESID 143 (H): N 120.774 120.774 119.135 1.639 RESID 143 (H): HA 3.978 3.978 4.459 -0.481 RESID 143 (H): C 177.147 177.147 177.514 -0.367 RESID 143 (H): CA 59.367 59.367 59.713 -0.346 RESID 143 (H): H 7.924 7.924 7.511 0.413 RESID 144 (C): N 117.600 117.600 119.610 -2.010 RESID 144 (C): HA 3.838 3.838 4.249 -0.411 RESID 144 (C): C 176.233 176.233 176.629 -0.396 RESID 144 (C): CA 62.852 62.852 63.305 -0.453 RESID 144 (C): H 7.892 7.892 8.239 -0.347 RESID 145 (W): N 120.806 120.806 121.790 -0.984 RESID 145 (W): HA 3.269 3.269 3.794 -0.525 RESID 145 (W): C 177.085 177.085 177.172 -0.087 RESID 145 (W): CA 59.453 59.453 61.247 -1.794 RESID 145 (W): H 8.201 8.201 8.953 -0.752 RESID 146 (S): N 111.555 111.555 114.376 -2.821 RESID 146 (S): C 176.199 176.199 176.025 0.174 RESID 146 (S): CA 60.827 60.827 61.534 -0.707 RESID 146 (S): H 8.032 8.032 7.570 0.462 RESID 147 (K): N 115.563 115.563 121.321 -5.758 RESID 147 (K): HA 3.974 3.974 4.038 -0.064 RESID 147 (K): C 177.448 177.448 178.135 -0.687 RESID 147 (K): CA 55.464 55.464 57.994 -2.530 RESID 147 (K): H 7.684 7.684 7.957 -0.273 RESID 148 (F): N 113.648 113.648 115.896 -2.248 RESID 148 (F): HA 4.477 4.477 4.457 0.020 RESID 148 (F): C 174.293 174.293 175.999 -1.706 RESID 148 (F): CA 58.180 58.180 59.574 -1.394 RESID 148 (F): H 8.134 8.134 8.151 -0.017 RESID 149 (V): N 119.139 119.139 116.453 2.686 RESID 149 (V): HA 4.109 4.109 3.907 0.202 RESID 149 (V): C 175.690 175.690 176.285 -0.595 RESID 149 (V): CA 60.309 60.309 60.191 0.118 RESID 149 (V): H 6.787 6.787 7.358 -0.571 RESID 150 (Y): N 129.042 129.042 124.966 4.076 RESID 150 (Y): HA 4.564 4.564 4.255 0.309 RESID 150 (Y): C 173.826 173.826 176.233 -2.407 RESID 150 (Y): CA 55.580 55.580 59.252 -3.672 RESID 150 (Y): H 8.552 8.552 8.901 -0.349 RESID 151 (S): N 119.931 119.931 115.763 4.168 RESID 151 (S): HA 4.585 4.585 3.878 0.707 RESID 151 (S): C 176.209 176.209 173.690 2.519 RESID 151 (S): CA 57.497 57.497 60.377 -2.880 RESID 151 (S): H 7.787 7.787 7.953 -0.166 RESID 152 (Q): N 120.381 120.381 117.921 2.460 RESID 152 (Q): HA 3.715 3.715 3.908 -0.193 RESID 152 (Q): C 175.787 175.787 174.911 0.876 RESID 152 (Q): CA 56.476 56.476 56.579 -0.103 RESID 152 (Q): H 8.386 8.386 7.173 1.213 RESID 153 (G): N 106.086 106.086 106.000 0.086 RESID 153 (G): C 174.309 174.309 173.348 0.961 RESID 153 (G): CA 44.902 44.902 45.297 -0.395 RESID 153 (G): H 8.047 8.047 8.325 -0.278 RESID 154 (A): N 125.790 125.790 123.060 2.730 RESID 154 (A): HA 4.582 4.582 4.541 0.041 RESID 154 (A): C 176.022 176.022 176.603 -0.581 RESID 154 (A): CA 49.894 49.894 50.436 -0.542 RESID 154 (A): H 7.562 7.562 7.775 -0.213 RESID 155 (P): C 175.578 175.578 175.224 0.354 RESID 155 (P): CA 61.661 61.661 62.465 -0.804 RESID 156 (F): N 121.116 121.116 124.117 -3.001 RESID 156 (F): HA 2.346 2.346 4.064 -1.718 RESID 156 (F): C 174.254 174.254 174.332 -0.078 RESID 156 (F): CA 56.414 56.414 57.108 -0.694 RESID 156 (F): H 8.288 8.288 8.111 0.177 RESID 157 (Q): N 129.600 129.600 126.192 3.408 RESID 157 (Q): HA 4.306 4.306 4.665 -0.359 RESID 157 (Q): C 171.628 171.628 173.895 -2.267 RESID 157 (Q): CA 50.515 50.515 52.749 -2.234 RESID 157 (Q): H 7.205 7.205 7.800 -0.595 RESID 158 (P): C 175.224 175.224 175.059 0.165 RESID 158 (P): CA 61.723 61.723 62.138 -0.415 RESID 159 (W): N 117.795 117.795 121.537 -3.742 RESID 159 (W): HA 4.698 4.698 4.795 -0.097 RESID 159 (W): C 175.906 175.906 176.294 -0.388 RESID 159 (W): CA 54.528 54.528 56.917 -2.389 RESID 159 (W): H 5.628 5.628 7.252 -1.624 RESID 160 (D): N 122.363 122.363 122.841 -0.478 RESID 160 (D): HA 4.323 4.323 4.567 -0.244 RESID 160 (D): C 177.598 177.598 176.573 1.025 RESID 160 (D): CA 55.395 55.395 54.647 0.748 RESID 160 (D): H 8.766 8.766 8.504 0.262 RESID 161 (G): N 111.982 111.982 108.147 3.835 RESID 161 (G): C 173.833 173.833 175.107 -1.274 RESID 161 (G): CA 45.382 45.382 45.372 0.010 RESID 161 (G): H 8.887 8.887 8.256 0.631 RESID 162 (L): N 121.971 121.971 121.261 0.710 RESID 162 (L): HA 4.272 4.272 4.233 0.039 RESID 162 (L): C 179.345 179.345 177.632 1.713 RESID 162 (L): CA 60.554 60.554 58.086 2.468 RESID 162 (L): H 7.078 7.078 8.261 -1.183 RESID 163 (D): N 118.366 118.366 118.180 0.186 RESID 163 (D): HA 4.459 4.459 4.484 -0.025 RESID 163 (D): C 178.182 178.182 178.292 -0.110 RESID 163 (D): CA 57.108 57.108 57.955 -0.847 RESID 163 (D): H 8.679 8.679 8.643 0.036 RESID 164 (E): N 121.998 121.998 118.697 3.301 RESID 164 (E): HA 3.935 3.935 4.139 -0.204 RESID 164 (E): C 180.355 180.355 179.102 1.253 RESID 164 (E): CA 59.614 59.614 59.359 0.255 RESID 164 (E): H 8.374 8.374 8.614 -0.240 RESID 165 (H): N 120.268 120.268 118.944 1.324 RESID 165 (H): HA 4.602 4.602 4.590 0.012 RESID 165 (H): C 178.924 178.924 177.935 0.989 RESID 165 (H): CA 59.393 59.393 58.906 0.487 RESID 165 (H): H 8.707 8.707 8.572 0.135 RESID 166 (S): N 118.252 118.252 116.657 1.595 RESID 166 (S): HA 4.400 4.400 4.329 0.071 RESID 166 (S): C 177.421 177.421 176.283 1.138 RESID 166 (S): CA 63.202 63.202 62.249 0.953 RESID 166 (S): H 8.649 8.649 8.669 -0.020 RESID 167 (Q): N 121.647 121.647 119.795 1.852 RESID 167 (Q): HA 4.176 4.176 4.253 -0.077 RESID 167 (Q): C 179.643 179.643 177.603 2.040 RESID 167 (Q): CA 58.782 58.782 58.370 0.412 RESID 167 (Q): H 8.645 8.645 8.458 0.187 RESID 168 (A): N 124.242 124.242 123.361 0.881 RESID 168 (A): HA 4.249 4.249 4.090 0.159 RESID 168 (A): C 181.949 181.949 179.454 2.495 RESID 168 (A): CA 54.880 54.880 54.919 -0.039 RESID 168 (A): H 8.092 8.092 7.636 0.456 RESID 169 (L): N 120.509 120.509 118.126 2.383 RESID 169 (L): HA 4.087 4.087 4.221 -0.134 RESID 169 (L): C 179.159 179.159 178.507 0.652 RESID 169 (L): CA 57.603 57.603 57.151 0.452 RESID 169 (L): H 8.526 8.526 7.808 0.718 RESID 170 (S): N 117.410 117.410 115.355 2.055 RESID 170 (S): HA 4.128 4.128 4.171 -0.043 RESID 170 (S): C 178.370 178.370 176.943 1.427 RESID 170 (S): CA 62.240 62.240 62.581 -0.341 RESID 170 (S): H 8.853 8.853 8.381 0.472 RESID 171 (G): N 111.058 111.058 108.499 2.559 RESID 171 (G): C 176.376 176.376 175.918 0.458 RESID 171 (G): CA 46.673 46.673 46.835 -0.162 RESID 171 (G): H 8.175 8.175 8.065 0.110 RESID 172 (R): N 123.131 123.131 120.895 2.236 RESID 172 (R): HA 4.191 4.191 4.269 -0.078 RESID 172 (R): C 178.807 178.807 178.666 0.141 RESID 172 (R): CA 58.189 58.189 58.386 -0.197 RESID 172 (R): H 7.578 7.578 7.344 0.234 RESID 173 (L): N 120.594 120.594 120.209 0.385 RESID 173 (L): HA 3.992 3.992 4.183 -0.191 RESID 173 (L): C 178.396 178.396 178.416 -0.020 RESID 173 (L): CA 57.461 57.461 58.224 -0.763 RESID 173 (L): H 8.813 8.813 7.721 1.092 RESID 174 (G): N 105.456 105.456 106.036 -0.580 RESID 174 (G): C 176.170 176.170 175.978 0.192 RESID 174 (G): CA 46.641 46.641 46.660 -0.019 RESID 174 (G): H 8.221 8.221 7.930 0.291 RESID 175 (E): N 120.171 120.171 122.300 -2.129 RESID 175 (E): HA 4.080 4.080 4.117 -0.037 RESID 175 (E): C 179.100 179.100 178.881 0.219 RESID 175 (E): CA 58.450 58.450 58.380 0.070 RESID 175 (E): H 7.478 7.478 7.643 -0.165 RESID 176 (I): N 119.642 119.642 119.640 0.002 RESID 176 (I): HA 3.680 3.680 3.756 -0.076 RESID 176 (I): C 177.560 177.560 177.730 -0.170 RESID 176 (I): CA 64.476 64.476 65.526 -1.050 RESID 176 (I): H 7.755 7.755 7.549 0.206 RESID 177 (L): N 116.019 116.019 118.245 -2.226 RESID 177 (L): HA 4.091 4.091 4.386 -0.295 RESID 177 (L): C 177.520 177.520 178.856 -1.336 RESID 177 (L): CA 55.252 55.252 56.941 -1.689 RESID 177 (L): H 8.067 8.067 7.385 0.682 RESID 178 (R): N 118.755 118.755 120.690 -1.935 RESID 178 (R): HA 4.139 4.139 4.133 0.006 RESID 178 (R): C 175.953 175.953 177.315 -1.362 RESID 178 (R): CA 56.683 56.683 57.903 -1.220 RESID 178 (R): H 7.566 7.566 7.655 -0.089 RESID 179 (H): N 120.648 120.648 120.739 -0.091 RESID 179 (H): HA 4.612 4.612 4.741 -0.129 RESID 179 (H): C 174.365 174.365 173.643 0.722 RESID 179 (H): CA 55.781 55.781 55.907 -0.127 RESID 179 (H): H 8.140 8.140 8.333 -0.193 N HA C CA CB H RESID 3 (P): ----- ----- 3.074 3.571 ----- ----- RESID 4 (D): -5.799 -0.406 1.682 1.727 ----- 0.253 RESID 5 (T): 4.595 -0.436 2.137 0.324 ----- -0.371 RESID 6 (F): 3.213 -0.536 -0.178 0.147 ----- -0.372 RESID 7 (S): 2.776 ----- 0.528 0.959 ----- 0.090 RESID 8 (Y): -0.375 -0.371 0.228 -0.775 ----- 0.543 RESID 9 (N): -0.299 -0.619 0.396 2.879 ----- -0.272 RESID 10 (F): -0.893 -0.664 -2.217 1.388 ----- 0.915 RESID 11 (N): 0.877 ----- 0.119 1.168 ----- -1.435 RESID 12 (N): 3.566 -0.420 0.133 -2.552 ----- -2.242 RESID 13 (R): 0.631 -0.924 1.220 1.972 ----- -0.186 RESID 14 (P): ----- ----- -0.024 0.868 ----- ----- RESID 15 (I): -2.795 0.552 -1.525 -2.796 ----- -0.598 RESID 16 (L): 6.839 -0.037 0.333 0.120 ----- 0.498 RESID 17 (S): 3.088 ----- -0.515 -1.068 ----- -0.163 RESID 18 (R): -1.447 -0.120 0.859 0.000 ----- -0.279 RESID 21 (T): ----- 0.354 ----- ----- ----- ----- RESID 22 (V): ----- -0.251 ----- -0.265 ----- ----- RESID 24 (L): ----- -0.103 -1.057 -0.212 ----- ----- RESID 25 (C): 4.110 -0.540 -1.398 -2.811 ----- 0.631 RESID 26 (Y): -3.970 0.318 -0.551 -0.131 ----- 0.123 RESID 27 (E): 1.055 ----- -0.101 -0.903 ----- 0.631 RESID 28 (V): 5.584 -0.052 -0.663 -0.608 ----- 0.187 RESID 29 (K): 2.121 0.604 0.331 0.915 ----- 0.386 RESID 30 (T): 7.935 0.335 -1.498 1.017 ----- 0.459 RESID 31 (K): 5.110 -0.229 -0.867 -1.628 ----- 0.287 RESID 32 (G): 2.284 ----- -2.707 1.002 ----- 0.107 RESID 33 (P): ----- ----- -0.728 -1.215 ----- ----- RESID 34 (S): 3.816 -0.149 -0.351 1.246 ----- 0.575 RESID 35 (R): 2.401 0.095 -1.725 -1.493 ----- -0.200 RESID 37 (P): ----- ----- -1.017 -0.721 ----- ----- RESID 38 (L): 6.196 -0.135 -1.486 0.350 ----- 0.916 RESID 39 (D): 0.666 -0.054 -1.050 -2.744 ----- -0.248 RESID 40 (A): 4.530 0.118 1.761 -0.543 ----- 0.332 RESID 41 (K): 2.809 0.450 1.692 -0.234 ----- 0.105 RESID 42 (I): 3.595 -0.017 -0.576 0.369 ----- 0.643 RESID 43 (F): -0.107 -0.035 -0.979 -0.370 ----- 0.065 RESID 44 (R): 2.017 0.389 -0.176 -0.870 ----- -0.221 RESID 45 (G): 0.561 ----- -1.946 0.486 ----- -0.161 RESID 46 (Q): -3.143 0.505 0.331 -0.637 ----- -0.153 RESID 47 (V): -0.491 0.129 -2.650 -2.141 ----- 1.059 RESID 49 (S): ----- ----- -1.055 -1.576 ----- ----- RESID 50 (E): 1.370 ----- -0.452 -1.318 ----- 0.067 RESID 51 (D): 1.605 ----- -0.408 -1.289 ----- 0.178 RESID 52 (K): -5.069 -0.081 -1.648 -0.713 ----- -0.715 RESID 53 (Y): 5.835 0.241 -0.819 -3.933 ----- 0.600 RESID 54 (H): 5.438 0.130 -0.809 -1.090 ----- 0.389 RESID 56 (E): ----- ----- -0.077 2.368 ----- ----- RESID 57 (M): -4.293 0.003 2.111 -2.870 ----- -1.621 RESID 58 (R): 2.683 -0.214 1.601 -1.551 ----- -0.636 RESID 59 (F): 4.024 -0.531 -0.451 1.073 ----- 0.410 RESID 60 (L): 0.435 -0.004 1.088 0.505 ----- 0.573 RESID 61 (S): -0.616 -0.025 0.320 -0.808 ----- -0.982 RESID 62 (L): 5.236 -0.590 0.024 -0.659 ----- -0.013 RESID 63 (V): -2.344 -0.527 1.764 -1.290 ----- -0.172 RESID 64 (S): 1.864 ----- 0.922 0.436 ----- -0.310 RESID 65 (K): 3.901 -0.342 1.703 0.698 ----- -0.085 RESID 66 (W): -2.584 -0.207 ----- 0.731 ----- 0.092 RESID 69 (H): ----- ----- 1.878 0.176 ----- ----- RESID 70 (R): 0.718 -1.060 -0.306 1.130 ----- 0.573 RESID 71 (D): -3.833 ----- -1.297 -2.228 ----- 0.049 RESID 72 (Q): -0.112 0.138 -2.130 -1.678 ----- -0.271 RESID 73 (E): 0.726 ----- 0.924 -0.670 ----- -0.404 RESID 74 (Y): -0.503 0.285 0.847 -0.426 ----- 0.472 RESID 75 (E): 0.406 -0.277 0.836 0.505 ----- 1.083 RESID 76 (V): 2.778 -0.056 -0.129 0.578 ----- 0.544 RESID 77 (T): 5.072 0.447 0.385 -0.318 ----- 1.175 RESID 78 (W): -1.287 0.857 0.450 -7.094 ----- -0.079 RESID 79 (Y): -3.406 0.573 ----- -1.428 ----- 0.179 RESID 80 (I): 1.337 1.753 ----- -16.787 ----- 1.456 RESID 86 (T): ----- -0.433 -0.880 -5.885 ----- ----- RESID 87 (K): 1.463 -0.470 0.801 0.725 ----- -0.533 RESID 88 (C): 2.716 -0.886 1.115 3.813 ----- 0.781 RESID 89 (A): -2.111 -0.277 0.634 0.197 ----- 0.988 RESID 90 (R): 0.099 -0.034 1.052 -0.097 ----- 0.255 RESID 91 (D): 2.120 -0.010 2.255 -0.058 ----- 0.141 RESID 92 (M): 2.277 0.300 -0.393 -2.976 ----- 1.198 RESID 93 (A): 3.817 -0.154 -0.229 0.410 ----- 0.232 RESID 94 (T): -0.834 -0.180 -0.333 -0.783 ----- 0.050 RESID 95 (F): -1.552 -0.061 2.135 0.115 ----- -0.216 RESID 96 (L): 0.836 0.188 1.092 -0.701 ----- 0.001 RESID 97 (Q): 0.654 -0.005 0.066 -0.448 ----- -0.097 RESID 98 (E): -2.207 0.042 -1.468 -0.693 ----- -0.308 RESID 99 (N): 2.035 0.524 -1.647 -2.358 ----- -0.463 RESID 100 (T): -2.698 0.554 0.536 0.369 ----- 0.323 RESID 101 (H): ----- ----- 0.029 -1.776 ----- ----- RESID 102 (V): 6.382 -0.415 -0.545 1.075 ----- -0.079 RESID 103 (T): -1.476 -0.337 -0.605 0.092 ----- -0.354 RESID 104 (L): 2.899 0.298 -0.462 -0.539 ----- 0.762 RESID 105 (T): 5.562 -0.291 -2.661 0.484 ----- -0.350 RESID 106 (I): 0.842 -0.595 -2.178 -2.134 ----- 0.974 RESID 107 (F): 3.496 -0.307 0.491 0.029 ----- 0.199 RESID 108 (V): -2.851 0.533 1.992 -2.421 ----- 0.613 RESID 109 (A): -1.474 -0.291 -1.772 2.587 ----- -0.024 RESID 110 (R): -10.376 0.144 -1.637 -1.775 ----- -1.243 RESID 111 (L): -2.058 -0.264 ----- -1.538 ----- -1.432 RESID 117 (P): ----- ----- 0.905 0.525 ----- ----- RESID 118 (D): 0.596 -0.319 0.649 0.656 ----- -0.240 RESID 119 (Y): 1.959 0.243 0.226 -1.185 ----- 0.276 RESID 120 (Q): 0.374 -0.309 -0.742 -0.364 ----- -0.710 RESID 121 (E): -2.169 -0.086 -0.012 -0.259 ----- 0.168 RESID 122 (A): 1.098 -0.189 0.886 0.181 ----- -0.372 RESID 123 (L): 1.996 -0.006 0.535 -0.022 ----- 0.280 RESID 124 (R): 0.636 -0.128 1.103 1.650 ----- 0.537 RESID 125 (S): 0.903 -0.042 -0.087 -6.590 ----- 1.111 RESID 126 (L): 3.809 0.033 -0.941 -0.895 ----- 0.168 RESID 127 (A): 2.366 0.349 3.054 -0.443 ----- 0.435 RESID 128 (Q): 2.950 -0.036 0.103 -0.039 ----- 0.980 RESID 129 (A): 0.365 0.098 -0.324 -0.807 ----- -0.003 RESID 130 (G): 0.775 ----- 2.894 -0.430 ----- 0.021 RESID 131 (A): 2.752 -0.946 1.483 1.543 ----- -0.230 RESID 132 (T): 4.439 -0.289 -0.076 0.453 ----- -0.784 RESID 133 (I): 1.908 0.147 -1.015 -0.408 ----- 0.185 RESID 134 (K): -0.163 -0.147 -0.220 0.611 ----- 1.037 RESID 135 (I): -0.434 0.288 0.203 -3.687 ----- 0.187 RESID 136 (M): 1.832 -0.900 -0.725 1.591 ----- 0.294 RESID 137 (N): 4.669 -0.170 -1.548 -1.429 ----- 1.403 RESID 138 (Y): 1.140 -0.683 -0.731 1.738 ----- 1.067 RESID 139 (D): -2.444 0.065 1.304 -0.204 ----- 0.442 RESID 140 (E): -1.870 -0.158 0.699 2.297 ----- -0.609 RESID 141 (F): -0.461 -0.476 -1.273 0.988 ----- 0.319 RESID 142 (Q): -0.830 -0.027 0.353 -0.622 ----- -0.500 RESID 143 (H): 1.639 -0.481 -0.367 -0.346 ----- 0.413 RESID 144 (C): -2.010 -0.411 -0.396 -0.453 ----- -0.347 RESID 145 (W): -0.984 -0.525 -0.087 -1.794 ----- -0.752 RESID 146 (S): -2.821 ----- 0.174 -0.707 ----- 0.462 RESID 147 (K): -5.758 -0.064 -0.687 -2.530 ----- -0.273 RESID 148 (F): -2.248 0.020 -1.706 -1.394 ----- -0.017 RESID 149 (V): 2.686 0.202 -0.595 0.118 ----- -0.571 RESID 150 (Y): 4.076 0.309 -2.407 -3.672 ----- -0.349 RESID 151 (S): 4.168 0.707 2.519 -2.880 ----- -0.166 RESID 152 (Q): 2.460 -0.193 0.876 -0.103 ----- 1.213 RESID 153 (G): 0.086 ----- 0.961 -0.395 ----- -0.278 RESID 154 (A): 2.730 0.041 -0.581 -0.542 ----- -0.213 RESID 155 (P): ----- ----- 0.354 -0.804 ----- ----- RESID 156 (F): -3.001 -1.718 -0.078 -0.694 ----- 0.177 RESID 157 (Q): 3.408 -0.359 -2.267 -2.234 ----- -0.595 RESID 158 (P): ----- ----- 0.165 -0.415 ----- ----- RESID 159 (W): -3.742 -0.097 -0.388 -2.389 ----- -1.624 RESID 160 (D): -0.478 -0.244 1.025 0.748 ----- 0.262 RESID 161 (G): 3.835 ----- -1.274 0.010 ----- 0.631 RESID 162 (L): 0.710 0.039 1.713 2.468 ----- -1.183 RESID 163 (D): 0.186 -0.025 -0.110 -0.847 ----- 0.036 RESID 164 (E): 3.301 -0.204 1.253 0.255 ----- -0.240 RESID 165 (H): 1.324 0.012 0.989 0.487 ----- 0.135 RESID 166 (S): 1.595 0.071 1.138 0.953 ----- -0.020 RESID 167 (Q): 1.852 -0.077 2.040 0.412 ----- 0.187 RESID 168 (A): 0.881 0.159 2.495 -0.039 ----- 0.456 RESID 169 (L): 2.383 -0.134 0.652 0.452 ----- 0.718 RESID 170 (S): 2.055 -0.043 1.427 -0.341 ----- 0.472 RESID 171 (G): 2.559 ----- 0.458 -0.162 ----- 0.110 RESID 172 (R): 2.236 -0.078 0.141 -0.197 ----- 0.234 RESID 173 (L): 0.385 -0.191 -0.020 -0.763 ----- 1.092 RESID 174 (G): -0.580 ----- 0.192 -0.019 ----- 0.291 RESID 175 (E): -2.129 -0.037 0.219 0.070 ----- -0.165 RESID 176 (I): 0.002 -0.076 -0.170 -1.050 ----- 0.206 RESID 177 (L): -2.226 -0.295 -1.336 -1.689 ----- 0.682 RESID 178 (R): -1.935 0.006 -1.362 -1.220 ----- -0.089 RESID 179 (H): -0.091 -0.129 0.722 -0.127 ----- -0.193 DATA CS_STAT_INFO N RMS: 3.003 ppm Count: 145 Average Difference: -0.927 +/- 2.866 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 141 Average Difference: 0.065 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 154 Average Difference: -0.028 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 2.126 ppm Count: 159 Average Difference: 0.553 +/- 2.059 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 145 Average Difference: -0.078 +/- 0.618 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.241 123.241 123.635 -0.394 RESID 2 (D): C 174.657 174.657 174.161 0.496 RESID 2 (D): CA 52.100 52.100 52.661 -0.561 RESID 2 (D): H 8.114 8.114 8.478 -0.364 RESID 3 (P): C 178.464 178.464 175.975 2.489 RESID 3 (P): CA 66.499 66.499 63.074 3.425 RESID 4 (D): N 118.258 118.258 121.145 -2.887 RESID 4 (D): HA 4.448 4.448 4.645 -0.197 RESID 4 (D): C 178.808 178.808 177.853 0.955 RESID 4 (D): CA 57.247 57.247 56.089 1.158 RESID 4 (D): H 8.509 8.509 8.955 -0.446 RESID 5 (T): N 119.780 119.780 117.290 2.490 RESID 5 (T): HA 3.859 3.859 4.472 -0.613 RESID 5 (T): C 177.699 177.699 176.516 1.183 RESID 5 (T): CA 66.182 66.182 65.750 0.432 RESID 5 (T): H 8.150 8.150 8.279 -0.129 RESID 6 (F): N 124.329 124.329 121.771 2.558 RESID 6 (F): HA 4.204 4.204 4.484 -0.280 RESID 6 (F): C 176.665 176.665 177.309 -0.644 RESID 6 (F): CA 61.800 61.800 60.387 1.413 RESID 6 (F): H 8.297 8.297 8.495 -0.198 RESID 7 (S): N 116.185 116.185 114.818 1.367 RESID 7 (S): C 176.138 176.138 175.260 0.878 RESID 7 (S): CA 61.480 61.480 61.682 -0.202 RESID 7 (S): H 8.752 8.752 8.540 0.212 RESID 8 (Y): N 118.689 118.689 117.366 1.323 RESID 8 (Y): HA 4.047 4.047 4.330 -0.283 RESID 8 (Y): C 177.077 177.077 178.871 -1.794 RESID 8 (Y): CA 60.282 60.282 60.392 -0.110 RESID 8 (Y): H 7.967 7.967 7.230 0.737 RESID 9 (N): N 113.034 113.034 118.125 -5.091 RESID 9 (N): HA 4.230 4.230 4.501 -0.271 RESID 9 (N): C 175.101 175.101 175.549 -0.448 RESID 9 (N): CA 56.087 56.087 56.124 -0.037 RESID 9 (N): H 7.577 7.577 8.034 -0.457 RESID 10 (F): N 117.719 117.719 115.143 2.576 RESID 10 (F): HA 3.876 3.876 4.734 -0.858 RESID 10 (F): C 171.880 171.880 174.712 -2.832 RESID 10 (F): CA 58.762 58.762 56.685 2.077 RESID 10 (F): H 8.655 8.655 7.875 0.780 RESID 11 (N): N 114.885 114.885 120.474 -5.589 RESID 11 (N): C 174.730 174.730 174.660 0.070 RESID 11 (N): CA 53.439 53.439 53.278 0.161 RESID 11 (N): H 6.097 6.097 7.659 -1.562 RESID 12 (N): N 121.039 121.039 119.204 1.835 RESID 12 (N): HA 4.365 4.365 4.659 -0.294 RESID 12 (N): C 174.578 174.578 174.063 0.515 RESID 12 (N): CA 51.417 51.417 54.435 -3.018 RESID 12 (N): H 6.688 6.688 8.743 -2.055 RESID 13 (R): N 119.646 119.646 117.913 1.733 RESID 13 (R): HA 3.588 3.588 4.680 -1.092 RESID 13 (R): C 175.049 175.049 173.660 1.389 RESID 13 (R): CA 54.330 54.330 52.452 1.878 RESID 13 (R): H 7.589 7.589 7.901 -0.312 RESID 14 (P): C 176.477 176.477 177.367 -0.890 RESID 14 (P): CA 63.180 63.180 62.120 1.060 RESID 15 (I): N 120.304 120.304 120.056 0.248 RESID 15 (I): HA 4.283 4.283 3.871 0.412 RESID 15 (I): C 175.956 175.956 176.977 -1.021 RESID 15 (I): CA 60.026 60.026 62.849 -2.823 RESID 15 (I): H 7.827 7.827 8.108 -0.281 RESID 16 (L): N 124.585 124.585 119.247 5.338 RESID 16 (L): HA 4.301 4.301 4.438 -0.137 RESID 16 (L): C 177.213 177.213 175.538 1.675 RESID 16 (L): CA 55.089 55.089 55.337 -0.249 RESID 16 (L): H 8.283 8.283 7.696 0.587 RESID 17 (S): N 115.176 115.176 119.039 -3.863 RESID 17 (S): C 173.733 173.733 174.404 -0.671 RESID 17 (S): CA 57.371 57.371 57.554 -0.183 RESID 17 (S): H 7.782 7.782 8.657 -0.875 RESID 18 (R): N 122.072 122.072 122.288 -0.216 RESID 18 (R): HA 4.204 4.204 4.657 -0.453 RESID 18 (R): C 176.524 176.524 175.811 0.713 RESID 18 (R): CA 55.944 55.944 56.125 -0.181 RESID 18 (R): H 8.318 8.318 8.464 -0.146 RESID 21 (T): HA 4.574 4.574 4.625 -0.051 RESID 22 (V): HA 4.030 4.030 4.853 -0.823 RESID 22 (V): CA 61.772 61.772 61.355 0.417 RESID 24 (L): HA 5.079 5.079 4.840 0.239 RESID 24 (L): C 174.326 174.326 174.831 -0.505 RESID 24 (L): CA 54.203 54.203 54.242 -0.040 RESID 25 (C): N 126.908 126.908 121.450 5.458 RESID 25 (C): HA 4.699 4.699 5.251 -0.552 RESID 25 (C): C 173.285 173.285 174.523 -1.238 RESID 25 (C): CA 57.086 57.086 58.426 -1.340 RESID 25 (C): H 9.325 9.325 8.318 1.007 RESID 26 (Y): N 120.745 120.745 123.886 -3.141 RESID 26 (Y): HA 6.300 6.300 5.907 0.393 RESID 26 (Y): C 173.449 173.449 173.909 -0.460 RESID 26 (Y): CA 54.582 54.582 54.526 0.056 RESID 26 (Y): H 9.039 9.039 8.531 0.508 RESID 27 (E): N 118.222 118.222 120.005 -1.783 RESID 27 (E): C 175.348 175.348 175.922 -0.574 RESID 27 (E): CA 54.548 54.548 55.478 -0.930 RESID 27 (E): H 9.358 9.358 8.946 0.412 RESID 28 (V): N 124.182 124.182 125.012 -0.830 RESID 28 (V): HA 4.914 4.914 4.611 0.303 RESID 28 (V): C 174.085 174.085 175.105 -1.020 RESID 28 (V): CA 61.231 61.231 62.295 -1.064 RESID 28 (V): H 9.479 9.479 9.364 0.115 RESID 29 (K): N 127.566 127.566 126.315 1.251 RESID 29 (K): HA 5.391 5.391 4.659 0.732 RESID 29 (K): C 175.631 175.631 174.783 0.848 RESID 29 (K): CA 54.136 54.136 54.559 -0.423 RESID 29 (K): H 9.151 9.151 8.843 0.308 RESID 30 (T): N 118.721 118.721 110.982 7.739 RESID 30 (T): HA 4.617 4.617 4.185 0.432 RESID 30 (T): C 173.948 173.948 175.492 -1.544 RESID 30 (T): CA 61.228 61.228 59.960 1.268 RESID 30 (T): H 8.615 8.615 8.019 0.596 RESID 31 (K): N 125.634 125.634 118.679 6.955 RESID 31 (K): HA 3.868 3.868 3.955 -0.087 RESID 31 (K): C 176.799 176.799 176.941 -0.142 RESID 31 (K): CA 56.250 56.250 58.261 -2.011 RESID 31 (K): H 8.400 8.400 8.349 0.051 RESID 32 (G): N 111.069 111.069 105.593 5.476 RESID 32 (G): C 171.007 171.007 172.927 -1.920 RESID 32 (G): CA 44.006 44.006 45.079 -1.073 RESID 32 (G): H 8.170 8.170 8.036 0.134 RESID 33 (P): C 176.964 176.964 176.489 0.475 RESID 33 (P): CA 62.675 62.675 64.277 -1.602 RESID 34 (S): N 117.301 117.301 113.177 4.124 RESID 34 (S): HA 4.372 4.372 4.515 -0.143 RESID 34 (S): C 173.728 173.728 174.157 -0.429 RESID 34 (S): CA 57.933 57.933 57.827 0.106 RESID 34 (S): H 8.383 8.383 8.045 0.338 RESID 35 (R): N 123.829 123.829 121.354 2.475 RESID 35 (R): HA 4.572 4.572 4.449 0.123 RESID 35 (R): C 173.256 173.256 174.357 -1.101 RESID 35 (R): CA 53.217 53.217 54.577 -1.360 RESID 35 (R): H 8.153 8.153 7.183 0.970 RESID 37 (P): C 176.060 176.060 176.881 -0.821 RESID 37 (P): CA 63.234 63.234 63.294 -0.060 RESID 38 (L): N 126.508 126.508 120.711 5.797 RESID 38 (L): HA 4.139 4.139 4.232 -0.093 RESID 38 (L): C 176.490 176.490 177.926 -1.436 RESID 38 (L): CA 55.202 55.202 54.904 0.298 RESID 38 (L): H 8.347 8.347 7.392 0.955 RESID 39 (D): N 120.060 120.060 119.994 0.066 RESID 39 (D): HA 4.371 4.371 4.490 -0.119 RESID 39 (D): C 175.525 175.525 176.032 -0.507 RESID 39 (D): CA 53.948 53.948 56.034 -2.086 RESID 39 (D): H 8.299 8.299 8.409 -0.110 RESID 40 (A): N 123.020 123.020 121.065 1.955 RESID 40 (A): HA 4.366 4.366 4.440 -0.074 RESID 40 (A): C 177.243 177.243 176.503 0.740 RESID 40 (A): CA 51.583 51.583 52.016 -0.433 RESID 40 (A): H 7.972 7.972 7.655 0.317 RESID 41 (K): N 120.582 120.582 125.523 -4.941 RESID 41 (K): HA 4.350 4.350 4.606 -0.256 RESID 41 (K): C 175.874 175.874 175.196 0.678 RESID 41 (K): CA 56.520 56.520 55.786 0.734 RESID 41 (K): H 8.286 8.286 8.601 -0.315 RESID 42 (I): N 119.815 119.815 119.589 0.226 RESID 42 (I): HA 4.878 4.878 4.982 -0.104 RESID 42 (I): C 174.828 174.828 175.535 -0.707 RESID 42 (I): CA 59.878 59.878 60.242 -0.364 RESID 42 (I): H 7.830 7.830 7.277 0.553 RESID 43 (F): N 126.131 126.131 127.376 -1.245 RESID 43 (F): HA 4.885 4.885 4.958 -0.073 RESID 43 (F): C 173.801 173.801 173.511 0.290 RESID 43 (F): CA 56.273 56.273 56.374 -0.101 RESID 43 (F): H 8.780 8.780 8.649 0.131 RESID 44 (R): N 122.879 122.879 123.938 -1.059 RESID 44 (R): HA 5.506 5.506 4.763 0.743 RESID 44 (R): C 175.196 175.196 174.431 0.765 RESID 44 (R): CA 54.267 54.267 54.292 -0.025 RESID 44 (R): H 8.368 8.368 7.650 0.718 RESID 45 (G): N 108.917 108.917 108.695 0.222 RESID 45 (G): C 169.838 169.838 171.922 -2.084 RESID 45 (G): CA 44.841 44.841 44.232 0.609 RESID 45 (G): H 7.714 7.714 6.801 0.913 RESID 46 (Q): N 113.774 113.774 116.842 -3.068 RESID 46 (Q): HA 5.607 5.607 5.020 0.587 RESID 46 (Q): C 174.884 174.884 175.061 -0.177 RESID 46 (Q): CA 53.906 53.906 54.860 -0.954 RESID 46 (Q): H 8.411 8.411 8.557 -0.146 RESID 47 (V): N 120.282 120.282 122.791 -2.509 RESID 47 (V): HA 4.375 4.375 4.271 0.104 RESID 47 (V): C 172.005 172.005 175.293 -3.288 RESID 47 (V): CA 59.977 59.977 60.757 -0.780 RESID 47 (V): H 9.499 9.499 8.544 0.955 RESID 49 (S): C 173.486 173.486 173.686 -0.200 RESID 49 (S): CA 57.077 57.077 59.407 -2.330 RESID 50 (E): N 123.998 123.998 121.694 2.304 RESID 50 (E): C 175.276 175.276 175.607 -0.331 RESID 50 (E): CA 54.505 54.505 56.147 -1.642 RESID 50 (E): H 8.748 8.748 8.502 0.246 RESID 51 (D): N 123.737 123.737 121.840 1.897 RESID 51 (D): C 176.320 176.320 176.459 -0.139 RESID 51 (D): CA 52.910 52.910 53.416 -0.506 RESID 51 (D): H 8.479 8.479 8.285 0.194 RESID 52 (K): N 114.578 114.578 118.681 -4.103 RESID 52 (K): HA 4.132 4.132 4.185 -0.053 RESID 52 (K): C 175.538 175.538 177.262 -1.724 RESID 52 (K): CA 57.089 57.089 57.819 -0.730 RESID 52 (K): H 7.677 7.677 8.382 -0.705 RESID 53 (Y): N 124.836 124.836 118.847 5.989 RESID 53 (Y): HA 4.770 4.770 4.559 0.211 RESID 53 (Y): C 175.498 175.498 175.220 0.278 RESID 53 (Y): CA 53.507 53.507 58.026 -4.519 RESID 53 (Y): H 8.490 8.490 7.889 0.601 RESID 54 (H): N 128.974 128.974 119.154 9.820 RESID 54 (H): HA 4.756 4.756 4.617 0.139 RESID 54 (H): C 174.123 174.123 174.298 -0.175 RESID 54 (H): CA 53.734 53.734 54.878 -1.144 RESID 54 (H): H 8.622 8.622 8.102 0.520 RESID 56 (E): C 178.356 178.356 177.905 0.451 RESID 56 (E): CA 60.597 60.597 58.000 2.597 RESID 57 (M): N 113.971 113.971 119.013 -5.042 RESID 57 (M): HA 4.433 4.433 4.340 0.093 RESID 57 (M): C 180.454 180.454 178.032 2.422 RESID 57 (M): CA 55.453 55.453 58.086 -2.633 RESID 57 (M): H 6.807 6.807 8.393 -1.586 RESID 58 (R): N 123.367 123.367 120.648 2.719 RESID 58 (R): HA 3.764 3.764 4.022 -0.258 RESID 58 (R): C 179.588 179.588 178.116 1.472 RESID 58 (R): CA 58.505 58.505 59.678 -1.173 RESID 58 (R): H 7.658 7.658 7.963 -0.305 RESID 59 (F): N 121.256 121.256 119.453 1.803 RESID 59 (F): HA 3.558 3.558 4.260 -0.702 RESID 59 (F): C 175.915 175.915 176.121 -0.206 RESID 59 (F): CA 61.355 61.355 59.169 2.186 RESID 59 (F): H 8.925 8.925 7.645 1.280 RESID 60 (L): N 118.280 118.280 118.732 -0.452 RESID 60 (L): HA 3.472 3.472 3.538 -0.066 RESID 60 (L): C 179.572 179.572 178.565 1.007 RESID 60 (L): CA 57.365 57.365 56.925 0.440 RESID 60 (L): H 7.587 7.587 7.193 0.394 RESID 61 (S): N 115.099 115.099 114.904 0.195 RESID 61 (S): HA 4.053 4.053 4.148 -0.095 RESID 61 (S): C 176.822 176.822 176.529 0.293 RESID 61 (S): CA 60.923 60.923 61.579 -0.656 RESID 61 (S): H 7.479 7.479 8.385 -0.906 RESID 62 (L): N 123.881 123.881 118.367 5.514 RESID 62 (L): HA 3.394 3.394 4.041 -0.647 RESID 62 (L): C 177.319 177.319 177.631 -0.312 RESID 62 (L): CA 56.877 56.877 57.401 -0.524 RESID 62 (L): H 7.302 7.302 7.297 0.005 RESID 63 (V): N 115.745 115.745 118.668 -2.923 RESID 63 (V): HA 2.679 2.679 3.302 -0.623 RESID 63 (V): C 178.913 178.913 177.969 0.944 RESID 63 (V): CA 64.567 64.567 65.508 -0.941 RESID 63 (V): H 7.039 7.039 7.313 -0.274 RESID 64 (S): N 114.324 114.324 113.786 0.538 RESID 64 (S): C 176.376 176.376 175.190 1.186 RESID 64 (S): CA 60.925 60.925 61.081 -0.156 RESID 64 (S): H 7.205 7.205 7.539 -0.334 RESID 65 (K): N 121.823 121.823 117.550 4.273 RESID 65 (K): HA 4.075 4.075 4.416 -0.341 RESID 65 (K): C 178.346 178.346 176.731 1.615 RESID 65 (K): CA 57.294 57.294 56.663 0.631 RESID 65 (K): H 7.294 7.294 7.279 0.015 RESID 66 (W): N 120.291 120.291 122.285 -1.994 RESID 66 (W): HA 4.474 4.474 4.696 -0.222 RESID 66 (W): CA 56.009 56.009 56.007 0.002 RESID 66 (W): H 7.834 7.834 7.676 0.158 RESID 69 (H): C 176.475 176.475 174.321 2.154 RESID 69 (H): CA 56.029 56.029 56.354 -0.325 RESID 70 (R): N 121.733 121.733 122.413 -0.680 RESID 70 (R): HA 3.497 3.497 4.322 -0.825 RESID 70 (R): C 175.806 175.806 176.821 -1.015 RESID 70 (R): CA 57.342 57.342 57.765 -0.423 RESID 70 (R): H 8.527 8.527 8.115 0.412 RESID 71 (D): N 116.800 116.800 115.598 1.202 RESID 71 (D): C 175.213 175.213 176.967 -1.754 RESID 71 (D): CA 53.027 53.027 55.007 -1.980 RESID 71 (D): H 8.599 8.599 8.382 0.217 RESID 72 (Q): N 119.761 119.761 115.904 3.857 RESID 72 (Q): HA 4.522 4.522 4.364 0.158 RESID 72 (Q): C 172.972 172.972 174.383 -1.411 RESID 72 (Q): CA 53.807 53.807 56.822 -3.015 RESID 72 (Q): H 7.629 7.629 8.054 -0.425 RESID 73 (E): N 117.994 117.994 119.534 -1.540 RESID 73 (E): C 176.011 176.011 175.134 0.877 RESID 73 (E): CA 54.896 54.896 55.453 -0.557 RESID 73 (E): H 7.984 7.984 8.073 -0.089 RESID 74 (Y): N 120.098 120.098 122.305 -2.207 RESID 74 (Y): HA 5.123 5.123 4.833 0.290 RESID 74 (Y): C 174.675 174.675 173.769 0.906 RESID 74 (Y): CA 56.742 56.742 57.196 -0.454 RESID 74 (Y): H 8.860 8.860 8.538 0.322 RESID 75 (E): N 123.539 123.539 124.143 -0.604 RESID 75 (E): HA 4.893 4.893 5.138 -0.245 RESID 75 (E): C 175.614 175.614 174.643 0.971 RESID 75 (E): CA 54.571 54.571 53.902 0.669 RESID 75 (E): H 9.321 9.321 8.264 1.057 RESID 76 (V): N 128.647 128.647 127.586 1.061 RESID 76 (V): HA 5.186 5.186 5.176 0.010 RESID 76 (V): C 175.004 175.004 175.108 -0.104 RESID 76 (V): CA 60.376 60.376 60.200 0.176 RESID 76 (V): H 9.399 9.399 9.034 0.365 RESID 77 (T): N 126.297 126.297 123.639 2.658 RESID 77 (T): HA 5.223 5.223 4.627 0.596 RESID 77 (T): C 173.353 173.353 173.389 -0.036 RESID 77 (T): CA 61.442 61.442 62.663 -1.221 RESID 77 (T): H 9.597 9.597 8.874 0.723 RESID 78 (W): N 125.914 125.914 128.334 -2.420 RESID 78 (W): HA 5.670 5.670 4.907 0.763 RESID 78 (W): C 174.723 174.723 174.276 0.447 RESID 78 (W): CA 48.205 48.205 55.394 -7.189 RESID 78 (W): H 9.173 9.173 9.151 0.022 RESID 79 (Y): N 120.962 120.962 124.493 -3.531 RESID 79 (Y): HA 5.317 5.317 4.690 0.627 RESID 79 (Y): CA 56.699 56.699 58.397 -1.698 RESID 79 (Y): H 9.322 9.322 9.292 0.030 RESID 80 (I): N 125.201 125.201 123.608 1.593 RESID 80 (I): HA 5.929 5.929 4.237 1.692 RESID 80 (I): CA 43.836 43.836 59.994 -16.158 RESID 80 (I): H 9.634 9.634 8.155 1.479 RESID 86 (T): HA 3.629 3.629 3.777 -0.148 RESID 86 (T): C 175.273 175.273 175.914 -0.641 RESID 86 (T): CA 60.845 60.845 66.064 -5.220 RESID 87 (K): N 121.904 121.904 122.322 -0.418 RESID 87 (K): HA 3.943 3.943 3.929 0.014 RESID 87 (K): C 178.969 178.969 178.601 0.368 RESID 87 (K): CA 59.326 59.326 59.872 -0.546 RESID 87 (K): H 7.728 7.728 7.431 0.297 RESID 88 (C): N 121.877 121.877 118.311 3.566 RESID 88 (C): HA 3.934 3.934 4.169 -0.235 RESID 88 (C): C 178.168 178.168 177.092 1.076 RESID 88 (C): CA 65.201 65.201 62.649 2.552 RESID 88 (C): H 8.717 8.717 7.495 1.222 RESID 89 (A): N 120.872 120.872 122.114 -1.242 RESID 89 (A): HA 3.889 3.889 4.200 -0.311 RESID 89 (A): C 179.782 179.782 179.388 0.394 RESID 89 (A): CA 55.300 55.300 55.302 -0.002 RESID 89 (A): H 9.009 9.009 8.339 0.670 RESID 90 (R): N 117.797 117.797 117.833 -0.036 RESID 90 (R): HA 3.985 3.985 4.088 -0.103 RESID 90 (R): C 179.333 179.333 178.566 0.767 RESID 90 (R): CA 59.353 59.353 59.514 -0.161 RESID 90 (R): H 7.912 7.912 7.638 0.274 RESID 91 (D): N 121.892 121.892 119.977 1.915 RESID 91 (D): HA 4.475 4.475 4.573 -0.098 RESID 91 (D): C 180.593 180.593 178.410 2.183 RESID 91 (D): CA 57.329 57.329 56.730 0.599 RESID 91 (D): H 8.413 8.413 7.987 0.426 RESID 92 (M): N 121.165 121.165 119.500 1.665 RESID 92 (M): HA 4.453 4.453 4.187 0.266 RESID 92 (M): C 177.594 177.594 177.954 -0.360 RESID 92 (M): CA 56.255 56.255 59.315 -3.060 RESID 92 (M): H 8.986 8.986 8.319 0.667 RESID 93 (A): N 124.315 124.315 120.163 4.152 RESID 93 (A): HA 3.818 3.818 4.005 -0.187 RESID 93 (A): C 179.351 179.351 179.306 0.045 RESID 93 (A): CA 55.459 55.459 55.291 0.168 RESID 93 (A): H 8.090 8.090 8.249 -0.159 RESID 94 (T): N 115.375 115.375 116.415 -1.040 RESID 94 (T): HA 3.854 3.854 3.989 -0.135 RESID 94 (T): C 175.971 175.971 176.265 -0.294 RESID 94 (T): CA 66.140 66.140 67.474 -1.334 RESID 94 (T): H 7.908 7.908 7.540 0.368 RESID 95 (F): N 121.559 121.559 123.195 -1.636 RESID 95 (F): HA 4.189 4.189 4.536 -0.347 RESID 95 (F): C 178.456 178.456 176.705 1.751 RESID 95 (F): CA 61.307 61.307 60.892 0.415 RESID 95 (F): H 7.845 7.845 7.766 0.079 RESID 96 (L): N 120.614 120.614 119.932 0.682 RESID 96 (L): HA 3.751 3.751 3.615 0.136 RESID 96 (L): C 179.846 179.846 178.802 1.044 RESID 96 (L): CA 57.121 57.121 57.834 -0.713 RESID 96 (L): H 8.493 8.493 8.807 -0.314 RESID 97 (Q): N 118.135 118.135 118.155 -0.020 RESID 97 (Q): HA 4.072 4.072 4.043 0.029 RESID 97 (Q): C 177.940 177.940 177.890 0.050 RESID 97 (Q): CA 57.989 57.989 58.618 -0.629 RESID 97 (Q): H 7.971 7.971 8.325 -0.354 RESID 98 (E): N 115.676 115.676 117.919 -2.243 RESID 98 (E): HA 4.222 4.222 4.103 0.119 RESID 98 (E): C 176.364 176.364 177.659 -1.295 RESID 98 (E): CA 56.465 56.465 57.771 -1.306 RESID 98 (E): H 7.473 7.473 7.921 -0.448 RESID 99 (N): N 121.312 121.312 117.670 3.642 RESID 99 (N): HA 4.986 4.986 4.588 0.398 RESID 99 (N): C 174.155 174.155 176.086 -1.931 RESID 99 (N): CA 51.958 51.958 54.571 -2.613 RESID 99 (N): H 7.520 7.520 7.782 -0.262 RESID 100 (T): N 111.032 111.032 111.856 -0.824 RESID 100 (T): HA 4.438 4.438 3.826 0.612 RESID 100 (T): C 174.600 174.600 175.295 -0.695 RESID 100 (T): CA 63.613 63.613 65.658 -2.045 RESID 100 (T): H 7.985 7.985 8.152 -0.167 RESID 101 (H): C 173.419 173.419 174.686 -1.267 RESID 101 (H): CA 56.546 56.546 56.239 0.308 RESID 102 (V): N 123.373 123.373 118.241 5.132 RESID 102 (V): HA 4.643 4.643 4.956 -0.313 RESID 102 (V): C 174.248 174.248 174.553 -0.305 RESID 102 (V): CA 61.015 61.015 60.234 0.781 RESID 102 (V): H 7.561 7.561 7.425 0.136 RESID 103 (T): N 119.261 119.261 119.681 -0.420 RESID 103 (T): HA 4.702 4.702 5.159 -0.457 RESID 103 (T): C 173.198 173.198 173.782 -0.584 RESID 103 (T): CA 59.956 59.956 59.736 0.220 RESID 103 (T): H 8.370 8.370 8.790 -0.420 RESID 104 (L): N 128.085 128.085 124.666 3.419 RESID 104 (L): HA 5.123 5.123 4.985 0.138 RESID 104 (L): C 175.009 175.009 175.586 -0.577 RESID 104 (L): CA 53.231 53.231 53.606 -0.375 RESID 104 (L): H 9.373 9.373 8.628 0.745 RESID 105 (T): N 126.064 126.064 120.160 5.904 RESID 105 (T): HA 4.560 4.560 4.815 -0.255 RESID 105 (T): C 171.873 171.873 174.403 -2.530 RESID 105 (T): CA 61.546 61.546 61.591 -0.045 RESID 105 (T): H 8.561 8.561 9.095 -0.534 RESID 106 (I): N 125.679 125.679 125.036 0.643 RESID 106 (I): HA 4.207 4.207 5.166 -0.959 RESID 106 (I): C 172.536 172.536 175.320 -2.784 RESID 106 (I): CA 59.887 59.887 61.678 -1.791 RESID 106 (I): H 9.190 9.190 8.430 0.760 RESID 107 (F): N 126.337 126.337 123.194 3.143 RESID 107 (F): HA 5.256 5.256 5.414 -0.158 RESID 107 (F): C 175.694 175.694 175.230 0.464 RESID 107 (F): CA 56.342 56.342 56.647 -0.305 RESID 107 (F): H 9.135 9.135 8.669 0.466 RESID 108 (V): N 118.789 118.789 120.793 -2.004 RESID 108 (V): HA 5.020 5.020 4.556 0.464 RESID 108 (V): C 176.539 176.539 174.766 1.773 RESID 108 (V): CA 58.498 58.498 60.854 -2.356 RESID 108 (V): H 8.936 8.936 8.261 0.675 RESID 109 (A): N 129.108 129.108 129.005 0.103 RESID 109 (A): HA 4.524 4.524 4.922 -0.398 RESID 109 (A): C 175.933 175.933 178.031 -2.098 RESID 109 (A): CA 55.038 55.038 52.352 2.686 RESID 109 (A): H 8.509 8.509 8.888 -0.379 RESID 110 (R): N 110.165 110.165 116.948 -6.783 RESID 110 (R): HA 4.505 4.505 3.068 1.437 RESID 110 (R): C 175.120 175.120 176.472 -1.352 RESID 110 (R): CA 54.555 54.555 58.656 -4.101 RESID 110 (R): H 6.677 6.677 8.103 -1.426 RESID 111 (L): N 119.767 119.767 116.143 3.624 RESID 111 (L): HA 4.515 4.515 3.696 0.819 RESID 111 (L): CA 53.198 53.198 57.375 -4.177 RESID 111 (L): H 7.031 7.031 7.926 -0.895 RESID 117 (P): C 178.666 178.666 175.435 3.231 RESID 117 (P): CA 64.996 64.996 63.203 1.792 RESID 118 (D): N 118.659 118.659 120.012 -1.353 RESID 118 (D): HA 4.434 4.434 4.870 -0.436 RESID 118 (D): C 178.263 178.263 176.296 1.967 RESID 118 (D): CA 56.740 56.740 54.197 2.542 RESID 118 (D): H 8.215 8.215 8.184 0.031 RESID 119 (Y): N 122.818 122.818 121.975 0.843 RESID 119 (Y): HA 4.204 4.204 4.214 -0.010 RESID 119 (Y): C 177.538 177.538 176.832 0.706 RESID 119 (Y): CA 60.942 60.942 61.249 -0.307 RESID 119 (Y): H 7.994 7.994 8.700 -0.706 RESID 120 (Q): N 117.143 117.143 118.499 -1.356 RESID 120 (Q): HA 3.508 3.508 3.897 -0.390 RESID 120 (Q): C 177.702 177.702 177.869 -0.167 RESID 120 (Q): CA 58.986 58.986 59.175 -0.189 RESID 120 (Q): H 7.898 7.898 8.941 -1.043 RESID 121 (E): N 117.707 117.707 119.530 -1.823 RESID 121 (E): HA 3.891 3.891 4.061 -0.170 RESID 121 (E): C 178.815 178.815 178.135 0.680 RESID 121 (E): CA 58.603 58.603 58.657 -0.054 RESID 121 (E): H 7.829 7.829 7.942 -0.113 RESID 122 (A): N 123.710 123.710 122.545 1.165 RESID 122 (A): HA 3.900 3.900 4.053 -0.153 RESID 122 (A): C 180.296 180.296 179.633 0.663 RESID 122 (A): CA 54.949 54.949 54.449 0.500 RESID 122 (A): H 7.881 7.881 7.645 0.236 RESID 123 (L): N 119.307 119.307 117.742 1.565 RESID 123 (L): HA 3.791 3.791 3.795 -0.004 RESID 123 (L): C 179.075 179.075 178.596 0.479 RESID 123 (L): CA 57.537 57.537 57.475 0.062 RESID 123 (L): H 8.073 8.073 7.819 0.254 RESID 124 (R): N 118.146 118.146 117.844 0.302 RESID 124 (R): HA 3.832 3.832 3.848 -0.016 RESID 124 (R): C 179.745 179.745 178.440 1.305 RESID 124 (R): CA 60.155 60.155 59.950 0.205 RESID 124 (R): H 8.074 8.074 7.492 0.582 RESID 125 (S): N 117.399 117.399 114.849 2.550 RESID 125 (S): HA 4.151 4.151 4.263 -0.112 RESID 125 (S): C 176.389 176.389 176.486 -0.097 RESID 125 (S): CA 54.752 54.752 61.118 -6.366 RESID 125 (S): H 8.471 8.471 7.405 1.066 RESID 126 (L): N 125.924 125.924 122.098 3.826 RESID 126 (L): HA 3.970 3.970 4.100 -0.130 RESID 126 (L): C 177.721 177.721 177.963 -0.242 RESID 126 (L): CA 57.423 57.423 57.424 -0.001 RESID 126 (L): H 7.621 7.621 7.648 -0.027 RESID 127 (A): N 122.932 122.932 120.552 2.380 RESID 127 (A): HA 4.676 4.676 4.120 0.556 RESID 127 (A): C 182.614 182.614 179.801 2.813 RESID 127 (A): CA 53.974 53.974 54.473 -0.499 RESID 127 (A): H 7.973 7.973 8.396 -0.423 RESID 128 (Q): N 120.408 120.408 119.102 1.306 RESID 128 (Q): HA 4.029 4.029 4.046 -0.017 RESID 128 (Q): C 177.613 177.613 177.312 0.301 RESID 128 (Q): CA 58.051 58.051 58.076 -0.025 RESID 128 (Q): H 8.690 8.690 8.009 0.681 RESID 129 (A): N 120.391 120.391 121.116 -0.725 RESID 129 (A): HA 4.283 4.283 4.199 0.084 RESID 129 (A): C 177.019 177.019 177.498 -0.479 RESID 129 (A): CA 52.171 52.171 53.373 -1.202 RESID 129 (A): H 7.542 7.542 7.488 0.054 RESID 130 (G): N 104.533 104.533 102.003 2.530 RESID 130 (G): C 175.291 175.291 172.363 2.928 RESID 130 (G): CA 44.275 44.275 44.482 -0.207 RESID 130 (G): H 7.760 7.760 7.306 0.454 RESID 131 (A): N 124.759 124.759 122.445 2.314 RESID 131 (A): HA 4.587 4.587 5.519 -0.932 RESID 131 (A): C 177.045 177.045 175.621 1.424 RESID 131 (A): CA 51.614 51.614 50.448 1.166 RESID 131 (A): H 7.543 7.543 7.739 -0.196 RESID 132 (T): N 120.565 120.565 116.051 4.514 RESID 132 (T): HA 4.293 4.293 4.580 -0.287 RESID 132 (T): C 172.940 172.940 172.711 0.229 RESID 132 (T): CA 62.285 62.285 61.720 0.565 RESID 132 (T): H 7.983 7.983 8.781 -0.798 RESID 133 (I): N 128.874 128.874 126.622 2.252 RESID 133 (I): HA 4.705 4.705 4.643 0.062 RESID 133 (I): C 173.707 173.707 174.875 -1.168 RESID 133 (I): CA 59.898 59.898 59.882 0.016 RESID 133 (I): H 8.641 8.641 8.399 0.242 RESID 134 (K): N 125.904 125.904 125.689 0.215 RESID 134 (K): HA 4.490 4.490 4.531 -0.041 RESID 134 (K): C 174.736 174.736 175.028 -0.292 RESID 134 (K): CA 53.906 53.906 53.475 0.431 RESID 134 (K): H 8.878 8.878 7.736 1.142 RESID 135 (I): N 121.444 121.444 122.571 -1.127 RESID 135 (I): HA 4.644 4.644 4.341 0.303 RESID 135 (I): C 177.563 177.563 177.421 0.142 RESID 135 (I): CA 56.834 56.834 60.939 -4.105 RESID 135 (I): H 8.601 8.601 8.762 -0.161 RESID 136 (M): N 124.557 124.557 122.090 2.467 RESID 136 (M): HA 3.741 3.741 4.523 -0.782 RESID 136 (M): C 174.070 174.070 174.734 -0.664 RESID 136 (M): CA 58.298 58.298 56.780 1.518 RESID 136 (M): H 8.550 8.550 8.186 0.364 RESID 137 (N): N 126.678 126.678 122.092 4.586 RESID 137 (N): HA 5.008 5.008 5.098 -0.090 RESID 137 (N): C 174.733 174.733 176.028 -1.295 RESID 137 (N): CA 50.894 50.894 52.070 -1.176 RESID 137 (N): H 9.480 9.480 8.075 1.405 RESID 138 (Y): N 123.587 123.587 122.870 0.717 RESID 138 (Y): HA 3.841 3.841 4.354 -0.513 RESID 138 (Y): C 176.154 176.154 176.468 -0.314 RESID 138 (Y): CA 63.811 63.811 62.311 1.500 RESID 138 (Y): H 9.914 9.914 8.579 1.335 RESID 139 (D): N 116.024 116.024 116.912 -0.888 RESID 139 (D): HA 4.116 4.116 4.354 -0.238 RESID 139 (D): C 179.067 179.067 177.520 1.547 RESID 139 (D): CA 57.491 57.491 57.093 0.398 RESID 139 (D): H 8.976 8.976 8.556 0.420 RESID 140 (E): N 118.087 118.087 120.111 -2.024 RESID 140 (E): HA 3.826 3.826 3.977 -0.151 RESID 140 (E): C 178.692 178.692 177.857 0.835 RESID 140 (E): CA 60.600 60.600 58.257 2.343 RESID 140 (E): H 7.540 7.540 8.142 -0.602 RESID 141 (F): N 119.608 119.608 120.004 -0.396 RESID 141 (F): HA 3.788 3.788 4.019 -0.231 RESID 141 (F): C 176.881 176.881 177.909 -1.028 RESID 141 (F): CA 62.703 62.703 61.575 1.128 RESID 141 (F): H 8.032 8.032 7.555 0.477 RESID 142 (Q): N 118.759 118.759 118.951 -0.192 RESID 142 (Q): HA 4.021 4.021 4.019 0.002 RESID 142 (Q): C 177.945 177.945 177.943 0.002 RESID 142 (Q): CA 58.779 58.779 59.202 -0.423 RESID 142 (Q): H 8.223 8.223 8.436 -0.213 RESID 143 (H): N 120.774 120.774 121.266 -0.492 RESID 143 (H): HA 3.978 3.978 4.422 -0.444 RESID 143 (H): C 177.147 177.147 177.282 -0.135 RESID 143 (H): CA 59.367 59.367 59.469 -0.102 RESID 143 (H): H 7.924 7.924 7.574 0.350 RESID 144 (C): N 117.600 117.600 119.465 -1.865 RESID 144 (C): HA 3.838 3.838 4.488 -0.650 RESID 144 (C): C 176.233 176.233 177.002 -0.769 RESID 144 (C): CA 62.852 62.852 63.050 -0.198 RESID 144 (C): H 7.892 7.892 8.150 -0.258 RESID 145 (W): N 120.806 120.806 122.009 -1.203 RESID 145 (W): HA 3.269 3.269 3.802 -0.533 RESID 145 (W): C 177.085 177.085 177.289 -0.204 RESID 145 (W): CA 59.453 59.453 59.960 -0.507 RESID 145 (W): H 8.201 8.201 8.554 -0.353 RESID 146 (S): N 111.555 111.555 113.858 -2.303 RESID 146 (S): C 176.199 176.199 176.696 -0.497 RESID 146 (S): CA 60.827 60.827 61.172 -0.345 RESID 146 (S): H 8.032 8.032 7.746 0.286 RESID 147 (K): N 115.563 115.563 123.207 -7.644 RESID 147 (K): HA 3.974 3.974 4.115 -0.141 RESID 147 (K): C 177.448 177.448 178.126 -0.678 RESID 147 (K): CA 55.464 55.464 57.908 -2.444 RESID 147 (K): H 7.684 7.684 7.607 0.077 RESID 148 (F): N 113.648 113.648 117.208 -3.560 RESID 148 (F): HA 4.477 4.477 4.132 0.345 RESID 148 (F): C 174.293 174.293 176.206 -1.913 RESID 148 (F): CA 58.180 58.180 59.914 -1.734 RESID 148 (F): H 8.134 8.134 8.136 -0.002 RESID 149 (V): N 119.139 119.139 116.912 2.227 RESID 149 (V): HA 4.109 4.109 3.546 0.563 RESID 149 (V): C 175.690 175.690 175.797 -0.107 RESID 149 (V): CA 60.309 60.309 61.562 -1.253 RESID 149 (V): H 6.787 6.787 7.077 -0.290 RESID 150 (Y): N 129.042 129.042 117.469 11.573 RESID 150 (Y): HA 4.564 4.564 4.482 0.082 RESID 150 (Y): C 173.826 173.826 177.515 -3.689 RESID 150 (Y): CA 55.580 55.580 58.512 -2.932 RESID 150 (Y): H 8.552 8.552 7.875 0.677 RESID 151 (S): N 119.931 119.931 115.803 4.128 RESID 151 (S): HA 4.585 4.585 4.095 0.490 RESID 151 (S): C 176.209 176.209 174.333 1.876 RESID 151 (S): CA 57.497 57.497 60.784 -3.287 RESID 151 (S): H 7.787 7.787 8.068 -0.281 RESID 152 (Q): N 120.381 120.381 117.428 2.953 RESID 152 (Q): HA 3.715 3.715 4.054 -0.339 RESID 152 (Q): C 175.787 175.787 175.334 0.453 RESID 152 (Q): CA 56.476 56.476 56.481 -0.005 RESID 152 (Q): H 8.386 8.386 8.092 0.294 RESID 153 (G): N 106.086 106.086 104.049 2.037 RESID 153 (G): C 174.309 174.309 173.439 0.870 RESID 153 (G): CA 44.902 44.902 44.819 0.083 RESID 153 (G): H 8.047 8.047 8.553 -0.506 RESID 154 (A): N 125.790 125.790 123.089 2.701 RESID 154 (A): HA 4.582 4.582 4.605 -0.023 RESID 154 (A): C 176.022 176.022 176.262 -0.240 RESID 154 (A): CA 49.894 49.894 50.193 -0.299 RESID 154 (A): H 7.562 7.562 8.043 -0.481 RESID 155 (P): C 175.578 175.578 175.171 0.407 RESID 155 (P): CA 61.661 61.661 62.423 -0.762 RESID 156 (F): N 121.116 121.116 124.282 -3.166 RESID 156 (F): HA 2.346 2.346 4.052 -1.706 RESID 156 (F): C 174.254 174.254 173.957 0.297 RESID 156 (F): CA 56.414 56.414 57.126 -0.712 RESID 156 (F): H 8.288 8.288 8.139 0.149 RESID 157 (Q): N 129.600 129.600 125.979 3.621 RESID 157 (Q): HA 4.306 4.306 4.520 -0.214 RESID 157 (Q): C 171.628 171.628 173.821 -2.193 RESID 157 (Q): CA 50.515 50.515 52.947 -2.432 RESID 157 (Q): H 7.205 7.205 7.880 -0.675 RESID 158 (P): C 175.224 175.224 175.480 -0.256 RESID 158 (P): CA 61.723 61.723 62.379 -0.656 RESID 159 (W): N 117.795 117.795 120.653 -2.858 RESID 159 (W): HA 4.698 4.698 4.826 -0.128 RESID 159 (W): C 175.906 175.906 176.221 -0.315 RESID 159 (W): CA 54.528 54.528 56.754 -2.226 RESID 159 (W): H 5.628 5.628 7.347 -1.719 RESID 160 (D): N 122.363 122.363 122.950 -0.587 RESID 160 (D): HA 4.323 4.323 4.660 -0.337 RESID 160 (D): C 177.598 177.598 176.334 1.264 RESID 160 (D): CA 55.395 55.395 54.421 0.974 RESID 160 (D): H 8.766 8.766 8.608 0.158 RESID 161 (G): N 111.982 111.982 108.476 3.506 RESID 161 (G): C 173.833 173.833 175.055 -1.222 RESID 161 (G): CA 45.382 45.382 45.359 0.023 RESID 161 (G): H 8.887 8.887 8.234 0.653 RESID 162 (L): N 121.971 121.971 121.394 0.577 RESID 162 (L): HA 4.272 4.272 4.124 0.148 RESID 162 (L): C 179.345 179.345 177.310 2.035 RESID 162 (L): CA 60.554 60.554 57.685 2.869 RESID 162 (L): H 7.078 7.078 8.156 -1.078 RESID 163 (D): N 118.366 118.366 118.787 -0.421 RESID 163 (D): HA 4.459 4.459 4.428 0.031 RESID 163 (D): C 178.182 178.182 178.980 -0.798 RESID 163 (D): CA 57.108 57.108 57.376 -0.268 RESID 163 (D): H 8.679 8.679 8.506 0.173 RESID 164 (E): N 121.998 121.998 118.930 3.068 RESID 164 (E): HA 3.935 3.935 4.112 -0.177 RESID 164 (E): C 180.355 180.355 178.943 1.412 RESID 164 (E): CA 59.614 59.614 59.215 0.399 RESID 164 (E): H 8.374 8.374 8.532 -0.158 RESID 165 (H): N 120.268 120.268 118.756 1.512 RESID 165 (H): HA 4.602 4.602 4.570 0.032 RESID 165 (H): C 178.924 178.924 177.895 1.029 RESID 165 (H): CA 59.393 59.393 59.124 0.269 RESID 165 (H): H 8.707 8.707 8.359 0.348 RESID 166 (S): N 118.252 118.252 116.387 1.865 RESID 166 (S): HA 4.400 4.400 4.532 -0.132 RESID 166 (S): C 177.421 177.421 176.808 0.613 RESID 166 (S): CA 63.202 63.202 61.929 1.273 RESID 166 (S): H 8.649 8.649 8.824 -0.175 RESID 167 (Q): N 121.647 121.647 120.373 1.274 RESID 167 (Q): HA 4.176 4.176 4.213 -0.037 RESID 167 (Q): C 179.643 179.643 177.864 1.779 RESID 167 (Q): CA 58.782 58.782 58.196 0.586 RESID 167 (Q): H 8.645 8.645 7.942 0.703 RESID 168 (A): N 124.242 124.242 123.431 0.811 RESID 168 (A): HA 4.249 4.249 4.126 0.123 RESID 168 (A): C 181.949 181.949 179.625 2.324 RESID 168 (A): CA 54.880 54.880 54.764 0.116 RESID 168 (A): H 8.092 8.092 7.676 0.416 RESID 169 (L): N 120.509 120.509 118.509 2.000 RESID 169 (L): HA 4.087 4.087 4.080 0.007 RESID 169 (L): C 179.159 179.159 178.891 0.268 RESID 169 (L): CA 57.603 57.603 57.315 0.288 RESID 169 (L): H 8.526 8.526 8.387 0.139 RESID 170 (S): N 117.410 117.410 114.957 2.453 RESID 170 (S): HA 4.128 4.128 4.174 -0.046 RESID 170 (S): C 178.370 178.370 177.066 1.304 RESID 170 (S): CA 62.240 62.240 61.915 0.325 RESID 170 (S): H 8.853 8.853 8.594 0.259 RESID 171 (G): N 111.058 111.058 108.764 2.294 RESID 171 (G): C 176.376 176.376 175.992 0.384 RESID 171 (G): CA 46.673 46.673 46.799 -0.126 RESID 171 (G): H 8.175 8.175 8.301 -0.126 RESID 172 (R): N 123.131 123.131 121.164 1.967 RESID 172 (R): HA 4.191 4.191 4.164 0.027 RESID 172 (R): C 178.807 178.807 178.695 0.112 RESID 172 (R): CA 58.189 58.189 56.698 1.491 RESID 172 (R): H 7.578 7.578 7.564 0.014 RESID 173 (L): N 120.594 120.594 120.741 -0.147 RESID 173 (L): HA 3.992 3.992 4.233 -0.241 RESID 173 (L): C 178.396 178.396 178.355 0.041 RESID 173 (L): CA 57.461 57.461 58.281 -0.820 RESID 173 (L): H 8.813 8.813 7.790 1.023 RESID 174 (G): N 105.456 105.456 107.024 -1.568 RESID 174 (G): C 176.170 176.170 175.991 0.179 RESID 174 (G): CA 46.641 46.641 46.874 -0.233 RESID 174 (G): H 8.221 8.221 7.829 0.392 RESID 175 (E): N 120.171 120.171 122.028 -1.857 RESID 175 (E): HA 4.080 4.080 4.028 0.052 RESID 175 (E): C 179.100 179.100 178.760 0.340 RESID 175 (E): CA 58.450 58.450 59.168 -0.718 RESID 175 (E): H 7.478 7.478 7.746 -0.268 RESID 176 (I): N 119.642 119.642 119.647 -0.005 RESID 176 (I): HA 3.680 3.680 3.792 -0.112 RESID 176 (I): C 177.560 177.560 177.267 0.293 RESID 176 (I): CA 64.476 64.476 65.150 -0.674 RESID 176 (I): H 7.755 7.755 7.803 -0.048 RESID 177 (L): N 116.019 116.019 117.784 -1.765 RESID 177 (L): HA 4.091 4.091 4.298 -0.206 RESID 177 (L): C 177.520 177.520 177.615 -0.095 RESID 177 (L): CA 55.252 55.252 56.547 -1.295 RESID 177 (L): H 8.067 8.067 7.198 0.869 RESID 178 (R): N 118.755 118.755 118.722 0.033 RESID 178 (R): HA 4.139 4.139 4.202 -0.063 RESID 178 (R): C 175.953 175.953 177.132 -1.179 RESID 178 (R): CA 56.683 56.683 57.709 -1.026 RESID 178 (R): H 7.566 7.566 7.556 0.010 RESID 179 (H): N 120.648 120.648 120.089 0.559 RESID 179 (H): HA 4.612 4.612 4.698 -0.086 RESID 179 (H): C 174.365 174.365 174.212 0.153 RESID 179 (H): CA 55.781 55.781 56.891 -1.109 RESID 179 (H): H 8.140 8.140 8.285 -0.145 N HA C CA CB H RESID 3 (P): ----- ----- 2.489 3.425 ----- ----- RESID 4 (D): -2.887 -0.197 0.955 1.158 ----- -0.446 RESID 5 (T): 2.490 -0.613 1.183 0.432 ----- -0.129 RESID 6 (F): 2.558 -0.280 -0.644 1.413 ----- -0.198 RESID 7 (S): 1.367 ----- 0.878 -0.202 ----- 0.212 RESID 8 (Y): 1.323 -0.283 -1.794 -0.110 ----- 0.737 RESID 9 (N): -5.091 -0.271 -0.448 -0.037 ----- -0.457 RESID 10 (F): 2.576 -0.858 -2.832 2.077 ----- 0.780 RESID 11 (N): -5.589 ----- 0.070 0.161 ----- -1.562 RESID 12 (N): 1.835 -0.294 0.515 -3.018 ----- -2.055 RESID 13 (R): 1.733 -1.092 1.389 1.878 ----- -0.312 RESID 14 (P): ----- ----- -0.890 1.060 ----- ----- RESID 15 (I): 0.248 0.412 -1.021 -2.823 ----- -0.281 RESID 16 (L): 5.338 -0.137 1.675 -0.249 ----- 0.587 RESID 17 (S): -3.863 ----- -0.671 -0.183 ----- -0.875 RESID 18 (R): -0.216 -0.453 0.713 -0.181 ----- -0.146 RESID 21 (T): ----- -0.051 ----- ----- ----- ----- RESID 22 (V): ----- -0.823 ----- 0.417 ----- ----- RESID 24 (L): ----- 0.239 -0.505 -0.040 ----- ----- RESID 25 (C): 5.458 -0.552 -1.238 -1.340 ----- 1.007 RESID 26 (Y): -3.141 0.393 -0.460 0.056 ----- 0.508 RESID 27 (E): -1.783 ----- -0.574 -0.930 ----- 0.412 RESID 28 (V): -0.830 0.303 -1.020 -1.064 ----- 0.115 RESID 29 (K): 1.251 0.732 0.848 -0.423 ----- 0.308 RESID 30 (T): 7.739 0.432 -1.544 1.268 ----- 0.596 RESID 31 (K): 6.955 -0.087 -0.142 -2.011 ----- 0.051 RESID 32 (G): 5.476 ----- -1.920 -1.073 ----- 0.134 RESID 33 (P): ----- ----- 0.475 -1.602 ----- ----- RESID 34 (S): 4.124 -0.143 -0.429 0.106 ----- 0.338 RESID 35 (R): 2.475 0.123 -1.101 -1.360 ----- 0.970 RESID 37 (P): ----- ----- -0.821 -0.060 ----- ----- RESID 38 (L): 5.797 -0.093 -1.436 0.298 ----- 0.955 RESID 39 (D): 0.066 -0.119 -0.507 -2.086 ----- -0.110 RESID 40 (A): 1.955 -0.074 0.740 -0.433 ----- 0.317 RESID 41 (K): -4.941 -0.256 0.678 0.734 ----- -0.315 RESID 42 (I): 0.226 -0.104 -0.707 -0.364 ----- 0.553 RESID 43 (F): -1.245 -0.073 0.290 -0.101 ----- 0.131 RESID 44 (R): -1.059 0.743 0.765 -0.025 ----- 0.718 RESID 45 (G): 0.222 ----- -2.084 0.609 ----- 0.913 RESID 46 (Q): -3.068 0.587 -0.177 -0.954 ----- -0.146 RESID 47 (V): -2.509 0.104 -3.288 -0.780 ----- 0.955 RESID 49 (S): ----- ----- -0.200 -2.330 ----- ----- RESID 50 (E): 2.304 ----- -0.331 -1.642 ----- 0.246 RESID 51 (D): 1.897 ----- -0.139 -0.506 ----- 0.194 RESID 52 (K): -4.103 -0.053 -1.724 -0.730 ----- -0.705 RESID 53 (Y): 5.989 0.211 0.278 -4.519 ----- 0.601 RESID 54 (H): 9.820 0.139 -0.175 -1.144 ----- 0.520 RESID 56 (E): ----- ----- 0.451 2.597 ----- ----- RESID 57 (M): -5.042 0.093 2.422 -2.633 ----- -1.586 RESID 58 (R): 2.719 -0.258 1.472 -1.173 ----- -0.305 RESID 59 (F): 1.803 -0.702 -0.206 2.186 ----- 1.280 RESID 60 (L): -0.452 -0.066 1.007 0.440 ----- 0.394 RESID 61 (S): 0.195 -0.095 0.293 -0.656 ----- -0.906 RESID 62 (L): 5.514 -0.647 -0.312 -0.524 ----- 0.005 RESID 63 (V): -2.923 -0.623 0.944 -0.941 ----- -0.274 RESID 64 (S): 0.538 ----- 1.186 -0.156 ----- -0.334 RESID 65 (K): 4.273 -0.341 1.615 0.631 ----- 0.015 RESID 66 (W): -1.994 -0.222 ----- 0.002 ----- 0.158 RESID 69 (H): ----- ----- 2.154 -0.325 ----- ----- RESID 70 (R): -0.680 -0.825 -1.015 -0.423 ----- 0.412 RESID 71 (D): 1.202 ----- -1.754 -1.980 ----- 0.217 RESID 72 (Q): 3.857 0.158 -1.411 -3.015 ----- -0.425 RESID 73 (E): -1.540 ----- 0.877 -0.557 ----- -0.089 RESID 74 (Y): -2.207 0.290 0.906 -0.454 ----- 0.322 RESID 75 (E): -0.604 -0.245 0.971 0.669 ----- 1.057 RESID 76 (V): 1.061 0.010 -0.104 0.176 ----- 0.365 RESID 77 (T): 2.658 0.596 -0.036 -1.221 ----- 0.723 RESID 78 (W): -2.420 0.763 0.447 -7.189 ----- 0.022 RESID 79 (Y): -3.531 0.627 ----- -1.698 ----- 0.030 RESID 80 (I): 1.593 1.692 ----- -16.158 ----- 1.479 RESID 86 (T): ----- -0.148 -0.641 -5.220 ----- ----- RESID 87 (K): -0.418 0.014 0.368 -0.546 ----- 0.297 RESID 88 (C): 3.566 -0.235 1.076 2.552 ----- 1.222 RESID 89 (A): -1.242 -0.311 0.394 -0.002 ----- 0.670 RESID 90 (R): -0.036 -0.103 0.767 -0.161 ----- 0.274 RESID 91 (D): 1.915 -0.098 2.183 0.599 ----- 0.426 RESID 92 (M): 1.665 0.266 -0.360 -3.060 ----- 0.667 RESID 93 (A): 4.152 -0.187 0.045 0.168 ----- -0.159 RESID 94 (T): -1.040 -0.135 -0.294 -1.334 ----- 0.368 RESID 95 (F): -1.636 -0.347 1.751 0.415 ----- 0.079 RESID 96 (L): 0.682 0.136 1.044 -0.713 ----- -0.314 RESID 97 (Q): -0.020 0.029 0.050 -0.629 ----- -0.354 RESID 98 (E): -2.243 0.119 -1.295 -1.306 ----- -0.448 RESID 99 (N): 3.642 0.398 -1.931 -2.613 ----- -0.262 RESID 100 (T): -0.824 0.612 -0.695 -2.045 ----- -0.167 RESID 101 (H): ----- ----- -1.267 0.308 ----- ----- RESID 102 (V): 5.132 -0.313 -0.305 0.781 ----- 0.136 RESID 103 (T): -0.420 -0.457 -0.584 0.220 ----- -0.420 RESID 104 (L): 3.419 0.138 -0.577 -0.375 ----- 0.745 RESID 105 (T): 5.904 -0.255 -2.530 -0.045 ----- -0.534 RESID 106 (I): 0.643 -0.959 -2.784 -1.791 ----- 0.760 RESID 107 (F): 3.143 -0.158 0.464 -0.305 ----- 0.466 RESID 108 (V): -2.004 0.464 1.773 -2.356 ----- 0.675 RESID 109 (A): 0.103 -0.398 -2.098 2.686 ----- -0.379 RESID 110 (R): -6.783 1.437 -1.352 -4.101 ----- -1.426 RESID 111 (L): 3.624 0.819 ----- -4.177 ----- -0.895 RESID 117 (P): ----- ----- 3.231 1.792 ----- ----- RESID 118 (D): -1.353 -0.436 1.967 2.542 ----- 0.031 RESID 119 (Y): 0.843 -0.010 0.706 -0.307 ----- -0.706 RESID 120 (Q): -1.356 -0.390 -0.167 -0.189 ----- -1.043 RESID 121 (E): -1.823 -0.170 0.680 -0.054 ----- -0.113 RESID 122 (A): 1.165 -0.153 0.663 0.500 ----- 0.236 RESID 123 (L): 1.565 -0.004 0.479 0.062 ----- 0.254 RESID 124 (R): 0.302 -0.016 1.305 0.205 ----- 0.582 RESID 125 (S): 2.550 -0.112 -0.097 -6.366 ----- 1.066 RESID 126 (L): 3.826 -0.130 -0.242 -0.001 ----- -0.027 RESID 127 (A): 2.380 0.556 2.813 -0.499 ----- -0.423 RESID 128 (Q): 1.306 -0.017 0.301 -0.025 ----- 0.681 RESID 129 (A): -0.725 0.084 -0.479 -1.202 ----- 0.054 RESID 130 (G): 2.530 ----- 2.928 -0.207 ----- 0.454 RESID 131 (A): 2.314 -0.932 1.424 1.166 ----- -0.196 RESID 132 (T): 4.514 -0.287 0.229 0.565 ----- -0.798 RESID 133 (I): 2.252 0.062 -1.168 0.016 ----- 0.242 RESID 134 (K): 0.215 -0.041 -0.292 0.431 ----- 1.142 RESID 135 (I): -1.127 0.303 0.142 -4.105 ----- -0.161 RESID 136 (M): 2.467 -0.782 -0.664 1.518 ----- 0.364 RESID 137 (N): 4.586 -0.090 -1.295 -1.176 ----- 1.405 RESID 138 (Y): 0.717 -0.513 -0.314 1.500 ----- 1.335 RESID 139 (D): -0.888 -0.238 1.547 0.398 ----- 0.420 RESID 140 (E): -2.024 -0.151 0.835 2.343 ----- -0.602 RESID 141 (F): -0.396 -0.231 -1.028 1.128 ----- 0.477 RESID 142 (Q): -0.192 0.002 0.002 -0.423 ----- -0.213 RESID 143 (H): -0.492 -0.444 -0.135 -0.102 ----- 0.350 RESID 144 (C): -1.865 -0.650 -0.769 -0.198 ----- -0.258 RESID 145 (W): -1.203 -0.533 -0.204 -0.507 ----- -0.353 RESID 146 (S): -2.303 ----- -0.497 -0.345 ----- 0.286 RESID 147 (K): -7.644 -0.141 -0.678 -2.444 ----- 0.077 RESID 148 (F): -3.560 0.345 -1.913 -1.734 ----- -0.002 RESID 149 (V): 2.227 0.563 -0.107 -1.253 ----- -0.290 RESID 150 (Y): 11.573 0.082 -3.689 -2.932 ----- 0.677 RESID 151 (S): 4.128 0.490 1.876 -3.287 ----- -0.281 RESID 152 (Q): 2.953 -0.339 0.453 -0.005 ----- 0.294 RESID 153 (G): 2.037 ----- 0.870 0.083 ----- -0.506 RESID 154 (A): 2.701 -0.023 -0.240 -0.299 ----- -0.481 RESID 155 (P): ----- ----- 0.407 -0.762 ----- ----- RESID 156 (F): -3.166 -1.706 0.297 -0.712 ----- 0.149 RESID 157 (Q): 3.621 -0.214 -2.193 -2.432 ----- -0.675 RESID 158 (P): ----- ----- -0.256 -0.656 ----- ----- RESID 159 (W): -2.858 -0.128 -0.315 -2.226 ----- -1.719 RESID 160 (D): -0.587 -0.337 1.264 0.974 ----- 0.158 RESID 161 (G): 3.506 ----- -1.222 0.023 ----- 0.653 RESID 162 (L): 0.577 0.148 2.035 2.869 ----- -1.078 RESID 163 (D): -0.421 0.031 -0.798 -0.268 ----- 0.173 RESID 164 (E): 3.068 -0.177 1.412 0.399 ----- -0.158 RESID 165 (H): 1.512 0.032 1.029 0.269 ----- 0.348 RESID 166 (S): 1.865 -0.132 0.613 1.273 ----- -0.175 RESID 167 (Q): 1.274 -0.037 1.779 0.586 ----- 0.703 RESID 168 (A): 0.811 0.123 2.324 0.116 ----- 0.416 RESID 169 (L): 2.000 0.007 0.268 0.288 ----- 0.139 RESID 170 (S): 2.453 -0.046 1.304 0.325 ----- 0.259 RESID 171 (G): 2.294 ----- 0.384 -0.126 ----- -0.126 RESID 172 (R): 1.967 0.027 0.112 1.491 ----- 0.014 RESID 173 (L): -0.147 -0.241 0.041 -0.820 ----- 1.023 RESID 174 (G): -1.568 ----- 0.179 -0.233 ----- 0.392 RESID 175 (E): -1.857 0.052 0.340 -0.718 ----- -0.268 RESID 176 (I): -0.005 -0.112 0.293 -0.674 ----- -0.048 RESID 177 (L): -1.765 -0.206 -0.095 -1.295 ----- 0.869 RESID 178 (R): 0.033 -0.063 -1.179 -1.026 ----- 0.010 RESID 179 (H): 0.559 -0.086 0.153 -1.109 ----- -0.145 DATA CS_STAT_INFO N RMS: 3.110 ppm Count: 145 Average Difference: -0.764 +/- 3.025 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 141 Average Difference: 0.048 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 1.228 ppm Count: 154 Average Difference: -0.035 +/- 1.232 ppm DATA CS_STAT_INFO CA RMS: 2.107 ppm Count: 159 Average Difference: 0.573 +/- 2.034 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 145 Average Difference: -0.094 +/- 0.621 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.241 123.241 123.749 -0.508 RESID 2 (D): C 174.657 174.657 174.582 0.075 RESID 2 (D): CA 52.100 52.100 52.569 -0.469 RESID 2 (D): H 8.114 8.114 8.333 -0.219 RESID 3 (P): C 178.464 178.464 175.810 2.654 RESID 3 (P): CA 66.499 66.499 62.785 3.714 RESID 4 (D): N 118.258 118.258 122.754 -4.496 RESID 4 (D): HA 4.448 4.448 4.763 -0.315 RESID 4 (D): C 178.808 178.808 176.423 2.385 RESID 4 (D): CA 57.247 57.247 54.789 2.458 RESID 4 (D): H 8.509 8.509 8.103 0.406 RESID 5 (T): N 119.780 119.780 114.097 5.683 RESID 5 (T): HA 3.859 3.859 4.352 -0.493 RESID 5 (T): C 177.699 177.699 174.836 2.863 RESID 5 (T): CA 66.182 66.182 63.788 2.394 RESID 5 (T): H 8.150 8.150 8.289 -0.139 RESID 6 (F): N 124.329 124.329 128.239 -3.910 RESID 6 (F): HA 4.204 4.204 4.540 -0.336 RESID 6 (F): C 176.665 176.665 177.345 -0.680 RESID 6 (F): CA 61.800 61.800 61.961 -0.161 RESID 6 (F): H 8.297 8.297 8.363 -0.066 RESID 7 (S): N 116.185 116.185 115.664 0.521 RESID 7 (S): C 176.138 176.138 176.049 0.089 RESID 7 (S): CA 61.480 61.480 61.777 -0.297 RESID 7 (S): H 8.752 8.752 8.828 -0.076 RESID 8 (Y): N 118.689 118.689 121.981 -3.292 RESID 8 (Y): HA 4.047 4.047 4.338 -0.291 RESID 8 (Y): C 177.077 177.077 178.279 -1.202 RESID 8 (Y): CA 60.282 60.282 61.678 -1.396 RESID 8 (Y): H 7.967 7.967 8.210 -0.243 RESID 9 (N): N 113.034 113.034 117.086 -4.052 RESID 9 (N): HA 4.230 4.230 4.546 -0.316 RESID 9 (N): C 175.101 175.101 176.415 -1.314 RESID 9 (N): CA 56.087 56.087 55.198 0.889 RESID 9 (N): H 7.577 7.577 7.892 -0.315 RESID 10 (F): N 117.719 117.719 116.554 1.165 RESID 10 (F): HA 3.876 3.876 4.699 -0.823 RESID 10 (F): C 171.880 171.880 175.680 -3.800 RESID 10 (F): CA 58.762 58.762 56.490 2.272 RESID 10 (F): H 8.655 8.655 8.277 0.378 RESID 11 (N): N 114.885 114.885 118.953 -4.068 RESID 11 (N): C 174.730 174.730 174.634 0.096 RESID 11 (N): CA 53.439 53.439 53.482 -0.043 RESID 11 (N): H 6.097 6.097 7.656 -1.559 RESID 12 (N): N 121.039 121.039 116.433 4.606 RESID 12 (N): HA 4.365 4.365 4.576 -0.211 RESID 12 (N): C 174.578 174.578 173.894 0.684 RESID 12 (N): CA 51.417 51.417 53.554 -2.137 RESID 12 (N): H 6.688 6.688 8.800 -2.112 RESID 13 (R): N 119.646 119.646 118.660 0.986 RESID 13 (R): HA 3.588 3.588 4.421 -0.833 RESID 13 (R): C 175.049 175.049 173.704 1.345 RESID 13 (R): CA 54.330 54.330 52.560 1.770 RESID 13 (R): H 7.589 7.589 7.620 -0.031 RESID 14 (P): C 176.477 176.477 176.708 -0.231 RESID 14 (P): CA 63.180 63.180 62.101 1.079 RESID 15 (I): N 120.304 120.304 119.378 0.926 RESID 15 (I): HA 4.283 4.283 3.844 0.439 RESID 15 (I): C 175.956 175.956 176.509 -0.553 RESID 15 (I): CA 60.026 60.026 62.255 -2.229 RESID 15 (I): H 7.827 7.827 7.955 -0.128 RESID 16 (L): N 124.585 124.585 118.838 5.747 RESID 16 (L): HA 4.301 4.301 4.624 -0.323 RESID 16 (L): C 177.213 177.213 175.901 1.312 RESID 16 (L): CA 55.089 55.089 53.873 1.216 RESID 16 (L): H 8.283 8.283 7.553 0.730 RESID 17 (S): N 115.176 115.176 115.328 -0.152 RESID 17 (S): C 173.733 173.733 174.228 -0.495 RESID 17 (S): CA 57.371 57.371 57.623 -0.252 RESID 17 (S): H 7.782 7.782 8.112 -0.330 RESID 18 (R): N 122.072 122.072 118.900 3.172 RESID 18 (R): HA 4.204 4.204 4.136 0.068 RESID 18 (R): C 176.524 176.524 174.848 1.676 RESID 18 (R): CA 55.944 55.944 56.894 -0.950 RESID 18 (R): H 8.318 8.318 8.567 -0.249 RESID 21 (T): HA 4.574 4.574 4.508 0.066 RESID 22 (V): HA 4.030 4.030 4.090 -0.060 RESID 22 (V): CA 61.772 61.772 60.514 1.258 RESID 24 (L): HA 5.079 5.079 5.398 -0.319 RESID 24 (L): C 174.326 174.326 176.456 -2.130 RESID 24 (L): CA 54.203 54.203 53.673 0.530 RESID 25 (C): N 126.908 126.908 121.688 5.220 RESID 25 (C): HA 4.699 4.699 5.359 -0.660 RESID 25 (C): C 173.285 173.285 174.678 -1.393 RESID 25 (C): CA 57.086 57.086 59.578 -2.492 RESID 25 (C): H 9.325 9.325 8.725 0.600 RESID 26 (Y): N 120.745 120.745 122.055 -1.310 RESID 26 (Y): HA 6.300 6.300 6.203 0.097 RESID 26 (Y): C 173.449 173.449 173.974 -0.525 RESID 26 (Y): CA 54.582 54.582 54.919 -0.336 RESID 26 (Y): H 9.039 9.039 9.045 -0.006 RESID 27 (E): N 118.222 118.222 117.632 0.590 RESID 27 (E): C 175.348 175.348 175.539 -0.191 RESID 27 (E): CA 54.548 54.548 55.172 -0.624 RESID 27 (E): H 9.358 9.358 8.782 0.576 RESID 28 (V): N 124.182 124.182 118.559 5.623 RESID 28 (V): HA 4.914 4.914 4.730 0.184 RESID 28 (V): C 174.085 174.085 174.487 -0.402 RESID 28 (V): CA 61.231 61.231 61.331 -0.101 RESID 28 (V): H 9.479 9.479 9.235 0.244 RESID 29 (K): N 127.566 127.566 126.417 1.149 RESID 29 (K): HA 5.391 5.391 4.778 0.613 RESID 29 (K): C 175.631 175.631 175.143 0.488 RESID 29 (K): CA 54.136 54.136 54.361 -0.225 RESID 29 (K): H 9.151 9.151 8.551 0.600 RESID 30 (T): N 118.721 118.721 114.719 4.002 RESID 30 (T): HA 4.617 4.617 4.319 0.298 RESID 30 (T): C 173.948 173.948 174.872 -0.924 RESID 30 (T): CA 61.228 61.228 61.448 -0.220 RESID 30 (T): H 8.615 8.615 8.375 0.240 RESID 31 (K): N 125.634 125.634 121.487 4.147 RESID 31 (K): HA 3.868 3.868 4.086 -0.218 RESID 31 (K): C 176.799 176.799 177.408 -0.609 RESID 31 (K): CA 56.250 56.250 57.970 -1.720 RESID 31 (K): H 8.400 8.400 8.881 -0.481 RESID 32 (G): N 111.069 111.069 107.986 3.083 RESID 32 (G): C 171.007 171.007 172.158 -1.151 RESID 32 (G): CA 44.006 44.006 43.125 0.881 RESID 32 (G): H 8.170 8.170 8.016 0.154 RESID 33 (P): C 176.964 176.964 176.510 0.454 RESID 33 (P): CA 62.675 62.675 62.701 -0.026 RESID 34 (S): N 117.301 117.301 117.737 -0.436 RESID 34 (S): HA 4.372 4.372 4.503 -0.131 RESID 34 (S): C 173.728 173.728 175.383 -1.655 RESID 34 (S): CA 57.933 57.933 57.797 0.136 RESID 34 (S): H 8.383 8.383 8.338 0.045 RESID 35 (R): N 123.829 123.829 126.438 -2.609 RESID 35 (R): HA 4.572 4.572 4.448 0.124 RESID 35 (R): C 173.256 173.256 174.934 -1.678 RESID 35 (R): CA 53.217 53.217 56.268 -3.051 RESID 35 (R): H 8.153 8.153 8.448 -0.295 RESID 37 (P): C 176.060 176.060 176.942 -0.882 RESID 37 (P): CA 63.234 63.234 64.317 -1.083 RESID 38 (L): N 126.508 126.508 119.304 7.204 RESID 38 (L): HA 4.139 4.139 4.316 -0.177 RESID 38 (L): C 176.490 176.490 176.648 -0.158 RESID 38 (L): CA 55.202 55.202 54.411 0.791 RESID 38 (L): H 8.347 8.347 7.399 0.948 RESID 39 (D): N 120.060 120.060 115.639 4.421 RESID 39 (D): HA 4.371 4.371 4.228 0.143 RESID 39 (D): C 175.525 175.525 176.278 -0.753 RESID 39 (D): CA 53.948 53.948 55.935 -1.987 RESID 39 (D): H 8.299 8.299 8.593 -0.294 RESID 40 (A): N 123.020 123.020 121.150 1.870 RESID 40 (A): HA 4.366 4.366 4.190 0.176 RESID 40 (A): C 177.243 177.243 177.128 0.115 RESID 40 (A): CA 51.583 51.583 53.786 -2.203 RESID 40 (A): H 7.972 7.972 8.001 -0.029 RESID 41 (K): N 120.582 120.582 115.879 4.703 RESID 41 (K): HA 4.350 4.350 4.056 0.294 RESID 41 (K): C 175.874 175.874 174.809 1.065 RESID 41 (K): CA 56.520 56.520 56.910 -0.390 RESID 41 (K): H 8.286 8.286 8.554 -0.268 RESID 42 (I): N 119.815 119.815 119.591 0.224 RESID 42 (I): HA 4.878 4.878 5.096 -0.218 RESID 42 (I): C 174.828 174.828 175.006 -0.178 RESID 42 (I): CA 59.878 59.878 60.057 -0.179 RESID 42 (I): H 7.830 7.830 7.813 0.017 RESID 43 (F): N 126.131 126.131 128.172 -2.041 RESID 43 (F): HA 4.885 4.885 4.985 -0.100 RESID 43 (F): C 173.801 173.801 173.351 0.450 RESID 43 (F): CA 56.273 56.273 56.583 -0.310 RESID 43 (F): H 8.780 8.780 8.419 0.361 RESID 44 (R): N 122.879 122.879 125.109 -2.230 RESID 44 (R): HA 5.506 5.506 4.873 0.633 RESID 44 (R): C 175.196 175.196 174.772 0.424 RESID 44 (R): CA 54.267 54.267 54.491 -0.224 RESID 44 (R): H 8.368 8.368 7.902 0.466 RESID 45 (G): N 108.917 108.917 109.070 -0.153 RESID 45 (G): C 169.838 169.838 171.624 -1.786 RESID 45 (G): CA 44.841 44.841 44.087 0.754 RESID 45 (G): H 7.714 7.714 7.712 0.002 RESID 46 (Q): N 113.774 113.774 116.036 -2.262 RESID 46 (Q): HA 5.607 5.607 5.150 0.457 RESID 46 (Q): C 174.884 174.884 175.353 -0.469 RESID 46 (Q): CA 53.906 53.906 54.701 -0.795 RESID 46 (Q): H 8.411 8.411 8.176 0.235 RESID 47 (V): N 120.282 120.282 119.469 0.813 RESID 47 (V): HA 4.375 4.375 4.560 -0.185 RESID 47 (V): C 172.005 172.005 176.687 -4.682 RESID 47 (V): CA 59.977 59.977 64.063 -4.086 RESID 47 (V): H 9.499 9.499 8.904 0.595 RESID 49 (S): C 173.486 173.486 174.727 -1.241 RESID 49 (S): CA 57.077 57.077 58.800 -1.723 RESID 50 (E): N 123.998 123.998 123.002 0.996 RESID 50 (E): C 175.276 175.276 175.701 -0.425 RESID 50 (E): CA 54.505 54.505 57.265 -2.760 RESID 50 (E): H 8.748 8.748 8.236 0.512 RESID 51 (D): N 123.737 123.737 121.310 2.427 RESID 51 (D): C 176.320 176.320 176.571 -0.251 RESID 51 (D): CA 52.910 52.910 53.186 -0.276 RESID 51 (D): H 8.479 8.479 7.938 0.541 RESID 52 (K): N 114.578 114.578 124.765 -10.187 RESID 52 (K): HA 4.132 4.132 4.302 -0.170 RESID 52 (K): C 175.538 175.538 176.030 -0.492 RESID 52 (K): CA 57.089 57.089 57.615 -0.526 RESID 52 (K): H 7.677 7.677 8.525 -0.848 RESID 53 (Y): N 124.836 124.836 121.174 3.662 RESID 53 (Y): HA 4.770 4.770 4.447 0.323 RESID 53 (Y): C 175.498 175.498 175.708 -0.210 RESID 53 (Y): CA 53.507 53.507 57.691 -4.184 RESID 53 (Y): H 8.490 8.490 7.804 0.686 RESID 54 (H): N 128.974 128.974 123.819 5.155 RESID 54 (H): HA 4.756 4.756 4.600 0.156 RESID 54 (H): C 174.123 174.123 173.542 0.581 RESID 54 (H): CA 53.734 53.734 54.909 -1.175 RESID 54 (H): H 8.622 8.622 8.429 0.193 RESID 56 (E): C 178.356 178.356 175.104 3.252 RESID 56 (E): CA 60.597 60.597 56.596 4.001 RESID 57 (M): N 113.971 113.971 118.938 -4.967 RESID 57 (M): HA 4.433 4.433 4.435 -0.002 RESID 57 (M): C 180.454 180.454 177.718 2.736 RESID 57 (M): CA 55.453 55.453 57.845 -2.392 RESID 57 (M): H 6.807 6.807 7.719 -0.912 RESID 58 (R): N 123.367 123.367 120.726 2.641 RESID 58 (R): HA 3.764 3.764 4.007 -0.243 RESID 58 (R): C 179.588 179.588 178.631 0.957 RESID 58 (R): CA 58.505 58.505 58.920 -0.415 RESID 58 (R): H 7.658 7.658 8.441 -0.783 RESID 59 (F): N 121.256 121.256 119.576 1.680 RESID 59 (F): HA 3.558 3.558 4.099 -0.541 RESID 59 (F): C 175.915 175.915 176.264 -0.349 RESID 59 (F): CA 61.355 61.355 60.439 0.916 RESID 59 (F): H 8.925 8.925 7.806 1.119 RESID 60 (L): N 118.280 118.280 117.045 1.235 RESID 60 (L): HA 3.472 3.472 3.295 0.177 RESID 60 (L): C 179.572 179.572 178.937 0.635 RESID 60 (L): CA 57.365 57.365 56.658 0.707 RESID 60 (L): H 7.587 7.587 7.285 0.302 RESID 61 (S): N 115.099 115.099 116.437 -1.338 RESID 61 (S): HA 4.053 4.053 4.097 -0.044 RESID 61 (S): C 176.822 176.822 176.374 0.448 RESID 61 (S): CA 60.923 60.923 61.699 -0.776 RESID 61 (S): H 7.479 7.479 8.126 -0.647 RESID 62 (L): N 123.881 123.881 118.433 5.448 RESID 62 (L): HA 3.394 3.394 4.025 -0.631 RESID 62 (L): C 177.319 177.319 177.565 -0.246 RESID 62 (L): CA 56.877 56.877 57.332 -0.455 RESID 62 (L): H 7.302 7.302 7.553 -0.251 RESID 63 (V): N 115.745 115.745 118.638 -2.893 RESID 63 (V): HA 2.679 2.679 3.267 -0.588 RESID 63 (V): C 178.913 178.913 178.048 0.865 RESID 63 (V): CA 64.567 64.567 65.484 -0.916 RESID 63 (V): H 7.039 7.039 7.430 -0.391 RESID 64 (S): N 114.324 114.324 114.259 0.065 RESID 64 (S): C 176.376 176.376 175.638 0.738 RESID 64 (S): CA 60.925 60.925 60.613 0.312 RESID 64 (S): H 7.205 7.205 7.530 -0.325 RESID 65 (K): N 121.823 121.823 119.825 1.998 RESID 65 (K): HA 4.075 4.075 4.277 -0.202 RESID 65 (K): C 178.346 178.346 177.597 0.749 RESID 65 (K): CA 57.294 57.294 57.471 -0.177 RESID 65 (K): H 7.294 7.294 7.438 -0.144 RESID 66 (W): N 120.291 120.291 122.093 -1.802 RESID 66 (W): HA 4.474 4.474 4.683 -0.209 RESID 66 (W): CA 56.009 56.009 55.210 0.799 RESID 66 (W): H 7.834 7.834 7.733 0.101 RESID 69 (H): C 176.475 176.475 174.346 2.129 RESID 69 (H): CA 56.029 56.029 56.196 -0.167 RESID 70 (R): N 121.733 121.733 121.944 -0.211 RESID 70 (R): HA 3.497 3.497 4.273 -0.776 RESID 70 (R): C 175.806 175.806 175.501 0.305 RESID 70 (R): CA 57.342 57.342 56.533 0.809 RESID 70 (R): H 8.527 8.527 8.755 -0.228 RESID 71 (D): N 116.800 116.800 126.217 -9.417 RESID 71 (D): C 175.213 175.213 176.850 -1.637 RESID 71 (D): CA 53.027 53.027 54.632 -1.605 RESID 71 (D): H 8.599 8.599 8.522 0.077 RESID 72 (Q): N 119.761 119.761 118.741 1.020 RESID 72 (Q): HA 4.522 4.522 3.932 0.590 RESID 72 (Q): C 172.972 172.972 175.432 -2.460 RESID 72 (Q): CA 53.807 53.807 58.012 -4.205 RESID 72 (Q): H 7.629 7.629 8.484 -0.855 RESID 73 (E): N 117.994 117.994 121.077 -3.083 RESID 73 (E): C 176.011 176.011 175.213 0.798 RESID 73 (E): CA 54.896 54.896 54.926 -0.030 RESID 73 (E): H 7.984 7.984 8.265 -0.281 RESID 74 (Y): N 120.098 120.098 126.240 -6.142 RESID 74 (Y): HA 5.123 5.123 4.767 0.356 RESID 74 (Y): C 174.675 174.675 173.560 1.115 RESID 74 (Y): CA 56.742 56.742 57.188 -0.446 RESID 74 (Y): H 8.860 8.860 8.869 -0.009 RESID 75 (E): N 123.539 123.539 123.849 -0.310 RESID 75 (E): HA 4.893 4.893 5.132 -0.239 RESID 75 (E): C 175.614 175.614 174.499 1.115 RESID 75 (E): CA 54.571 54.571 54.073 0.498 RESID 75 (E): H 9.321 9.321 8.673 0.648 RESID 76 (V): N 128.647 128.647 126.809 1.838 RESID 76 (V): HA 5.186 5.186 5.177 0.009 RESID 76 (V): C 175.004 175.004 175.416 -0.412 RESID 76 (V): CA 60.376 60.376 59.960 0.416 RESID 76 (V): H 9.399 9.399 9.072 0.327 RESID 77 (T): N 126.297 126.297 121.856 4.441 RESID 77 (T): HA 5.223 5.223 4.701 0.522 RESID 77 (T): C 173.353 173.353 173.117 0.236 RESID 77 (T): CA 61.442 61.442 62.031 -0.589 RESID 77 (T): H 9.597 9.597 8.595 1.002 RESID 78 (W): N 125.914 125.914 127.848 -1.934 RESID 78 (W): HA 5.670 5.670 4.944 0.727 RESID 78 (W): C 174.723 174.723 174.235 0.488 RESID 78 (W): CA 48.205 48.205 55.482 -7.277 RESID 78 (W): H 9.173 9.173 9.217 -0.044 RESID 79 (Y): N 120.962 120.962 125.122 -4.160 RESID 79 (Y): HA 5.317 5.317 4.675 0.642 RESID 79 (Y): CA 56.699 56.699 58.502 -1.803 RESID 79 (Y): H 9.322 9.322 9.346 -0.024 RESID 80 (I): N 125.201 125.201 123.562 1.639 RESID 80 (I): HA 5.929 5.929 4.420 1.509 RESID 80 (I): CA 43.836 43.836 60.660 -16.824 RESID 80 (I): H 9.634 9.634 8.165 1.469 RESID 86 (T): HA 3.629 3.629 3.080 0.549 RESID 86 (T): C 175.273 175.273 176.165 -0.892 RESID 86 (T): CA 60.845 60.845 66.311 -5.466 RESID 87 (K): N 121.904 121.904 121.236 0.668 RESID 87 (K): HA 3.943 3.943 4.193 -0.250 RESID 87 (K): C 178.969 178.969 178.691 0.278 RESID 87 (K): CA 59.326 59.326 59.446 -0.120 RESID 87 (K): H 7.728 7.728 8.021 -0.293 RESID 88 (C): N 121.877 121.877 118.298 3.579 RESID 88 (C): HA 3.934 3.934 4.119 -0.185 RESID 88 (C): C 178.168 178.168 176.810 1.358 RESID 88 (C): CA 65.201 65.201 62.140 3.061 RESID 88 (C): H 8.717 8.717 7.790 0.927 RESID 89 (A): N 120.872 120.872 124.013 -3.141 RESID 89 (A): HA 3.889 3.889 4.186 -0.297 RESID 89 (A): C 179.782 179.782 179.616 0.166 RESID 89 (A): CA 55.300 55.300 55.325 -0.025 RESID 89 (A): H 9.009 9.009 8.021 0.988 RESID 90 (R): N 117.797 117.797 116.782 1.015 RESID 90 (R): HA 3.985 3.985 4.095 -0.110 RESID 90 (R): C 179.333 179.333 178.596 0.737 RESID 90 (R): CA 59.353 59.353 59.180 0.173 RESID 90 (R): H 7.912 7.912 7.580 0.332 RESID 91 (D): N 121.892 121.892 120.157 1.735 RESID 91 (D): HA 4.475 4.475 4.513 -0.038 RESID 91 (D): C 180.593 180.593 178.066 2.527 RESID 91 (D): CA 57.329 57.329 56.518 0.811 RESID 91 (D): H 8.413 8.413 7.994 0.419 RESID 92 (M): N 121.165 121.165 119.126 2.039 RESID 92 (M): HA 4.453 4.453 4.087 0.366 RESID 92 (M): C 177.594 177.594 177.840 -0.246 RESID 92 (M): CA 56.255 56.255 59.442 -3.187 RESID 92 (M): H 8.986 8.986 8.256 0.730 RESID 93 (A): N 124.315 124.315 119.066 5.249 RESID 93 (A): HA 3.818 3.818 4.027 -0.209 RESID 93 (A): C 179.351 179.351 179.376 -0.025 RESID 93 (A): CA 55.459 55.459 55.109 0.350 RESID 93 (A): H 8.090 8.090 7.892 0.198 RESID 94 (T): N 115.375 115.375 115.107 0.268 RESID 94 (T): HA 3.854 3.854 4.084 -0.230 RESID 94 (T): C 175.971 175.971 176.129 -0.158 RESID 94 (T): CA 66.140 66.140 66.604 -0.464 RESID 94 (T): H 7.908 7.908 7.830 0.078 RESID 95 (F): N 121.559 121.559 122.905 -1.346 RESID 95 (F): HA 4.189 4.189 4.454 -0.265 RESID 95 (F): C 178.456 178.456 176.733 1.723 RESID 95 (F): CA 61.307 61.307 61.079 0.228 RESID 95 (F): H 7.845 7.845 7.678 0.167 RESID 96 (L): N 120.614 120.614 120.056 0.558 RESID 96 (L): HA 3.751 3.751 3.723 0.028 RESID 96 (L): C 179.846 179.846 178.985 0.861 RESID 96 (L): CA 57.121 57.121 57.840 -0.719 RESID 96 (L): H 8.493 8.493 8.098 0.395 RESID 97 (Q): N 118.135 118.135 117.742 0.393 RESID 97 (Q): HA 4.072 4.072 4.076 -0.004 RESID 97 (Q): C 177.940 177.940 177.922 0.018 RESID 97 (Q): CA 57.989 57.989 58.336 -0.346 RESID 97 (Q): H 7.971 7.971 8.316 -0.345 RESID 98 (E): N 115.676 115.676 118.227 -2.551 RESID 98 (E): HA 4.222 4.222 4.112 0.110 RESID 98 (E): C 176.364 176.364 177.580 -1.216 RESID 98 (E): CA 56.465 56.465 57.514 -1.050 RESID 98 (E): H 7.473 7.473 7.701 -0.228 RESID 99 (N): N 121.312 121.312 117.096 4.216 RESID 99 (N): HA 4.986 4.986 4.617 0.369 RESID 99 (N): C 174.155 174.155 176.395 -2.240 RESID 99 (N): CA 51.958 51.958 54.629 -2.671 RESID 99 (N): H 7.520 7.520 7.640 -0.120 RESID 100 (T): N 111.032 111.032 111.684 -0.652 RESID 100 (T): HA 4.438 4.438 3.745 0.693 RESID 100 (T): C 174.600 174.600 174.803 -0.203 RESID 100 (T): CA 63.613 63.613 65.574 -1.961 RESID 100 (T): H 7.985 7.985 8.235 -0.250 RESID 101 (H): C 173.419 173.419 174.144 -0.725 RESID 101 (H): CA 56.546 56.546 56.649 -0.103 RESID 102 (V): N 123.373 123.373 119.825 3.548 RESID 102 (V): HA 4.643 4.643 5.000 -0.357 RESID 102 (V): C 174.248 174.248 174.504 -0.256 RESID 102 (V): CA 61.015 61.015 60.079 0.936 RESID 102 (V): H 7.561 7.561 7.107 0.454 RESID 103 (T): N 119.261 119.261 119.847 -0.586 RESID 103 (T): HA 4.702 4.702 5.128 -0.426 RESID 103 (T): C 173.198 173.198 173.713 -0.515 RESID 103 (T): CA 59.956 59.956 59.797 0.159 RESID 103 (T): H 8.370 8.370 8.890 -0.520 RESID 104 (L): N 128.085 128.085 124.783 3.302 RESID 104 (L): HA 5.123 5.123 4.818 0.305 RESID 104 (L): C 175.009 175.009 175.653 -0.644 RESID 104 (L): CA 53.231 53.231 53.924 -0.693 RESID 104 (L): H 9.373 9.373 8.565 0.808 RESID 105 (T): N 126.064 126.064 120.633 5.431 RESID 105 (T): HA 4.560 4.560 4.844 -0.284 RESID 105 (T): C 171.873 171.873 174.291 -2.418 RESID 105 (T): CA 61.546 61.546 61.742 -0.195 RESID 105 (T): H 8.561 8.561 9.032 -0.471 RESID 106 (I): N 125.679 125.679 125.544 0.135 RESID 106 (I): HA 4.207 4.207 4.834 -0.627 RESID 106 (I): C 172.536 172.536 174.891 -2.355 RESID 106 (I): CA 59.887 59.887 62.357 -2.470 RESID 106 (I): H 9.190 9.190 8.502 0.688 RESID 107 (F): N 126.337 126.337 124.686 1.651 RESID 107 (F): HA 5.256 5.256 5.551 -0.295 RESID 107 (F): C 175.694 175.694 175.322 0.372 RESID 107 (F): CA 56.342 56.342 55.771 0.571 RESID 107 (F): H 9.135 9.135 9.323 -0.188 RESID 108 (V): N 118.789 118.789 121.713 -2.924 RESID 108 (V): HA 5.020 5.020 4.624 0.396 RESID 108 (V): C 176.539 176.539 175.035 1.504 RESID 108 (V): CA 58.498 58.498 61.086 -2.588 RESID 108 (V): H 8.936 8.936 8.265 0.671 RESID 109 (A): N 129.108 129.108 131.706 -2.598 RESID 109 (A): HA 4.524 4.524 4.867 -0.343 RESID 109 (A): C 175.933 175.933 177.238 -1.305 RESID 109 (A): CA 55.038 55.038 52.907 2.131 RESID 109 (A): H 8.509 8.509 8.450 0.059 RESID 110 (R): N 110.165 110.165 120.035 -9.870 RESID 110 (R): HA 4.505 4.505 4.585 -0.080 RESID 110 (R): C 175.120 175.120 176.491 -1.371 RESID 110 (R): CA 54.555 54.555 55.120 -0.564 RESID 110 (R): H 6.677 6.677 7.739 -1.062 RESID 111 (L): N 119.767 119.767 124.933 -5.166 RESID 111 (L): HA 4.515 4.515 4.356 0.159 RESID 111 (L): CA 53.198 53.198 55.275 -2.077 RESID 111 (L): H 7.031 7.031 8.526 -1.495 RESID 117 (P): C 178.666 178.666 175.290 3.376 RESID 117 (P): CA 64.996 64.996 63.893 1.103 RESID 118 (D): N 118.659 118.659 121.842 -3.183 RESID 118 (D): HA 4.434 4.434 4.811 -0.377 RESID 118 (D): C 178.263 178.263 176.330 1.933 RESID 118 (D): CA 56.740 56.740 55.808 0.932 RESID 118 (D): H 8.215 8.215 8.336 -0.121 RESID 119 (Y): N 122.818 122.818 122.055 0.763 RESID 119 (Y): HA 4.204 4.204 4.190 0.014 RESID 119 (Y): C 177.538 177.538 177.094 0.444 RESID 119 (Y): CA 60.942 60.942 61.005 -0.063 RESID 119 (Y): H 7.994 7.994 8.011 -0.017 RESID 120 (Q): N 117.143 117.143 117.464 -0.321 RESID 120 (Q): HA 3.508 3.508 3.713 -0.205 RESID 120 (Q): C 177.702 177.702 177.875 -0.173 RESID 120 (Q): CA 58.986 58.986 59.179 -0.193 RESID 120 (Q): H 7.898 7.898 8.856 -0.958 RESID 121 (E): N 117.707 117.707 120.283 -2.576 RESID 121 (E): HA 3.891 3.891 4.116 -0.225 RESID 121 (E): C 178.815 178.815 178.434 0.381 RESID 121 (E): CA 58.603 58.603 58.239 0.364 RESID 121 (E): H 7.829 7.829 8.244 -0.415 RESID 122 (A): N 123.710 123.710 122.968 0.742 RESID 122 (A): HA 3.900 3.900 4.135 -0.235 RESID 122 (A): C 180.296 180.296 179.823 0.473 RESID 122 (A): CA 54.949 54.949 54.865 0.084 RESID 122 (A): H 7.881 7.881 8.097 -0.216 RESID 123 (L): N 119.307 119.307 118.843 0.464 RESID 123 (L): HA 3.791 3.791 3.924 -0.133 RESID 123 (L): C 179.075 179.075 178.948 0.127 RESID 123 (L): CA 57.537 57.537 57.762 -0.225 RESID 123 (L): H 8.073 8.073 8.303 -0.230 RESID 124 (R): N 118.146 118.146 118.765 -0.619 RESID 124 (R): HA 3.832 3.832 3.988 -0.156 RESID 124 (R): C 179.745 179.745 178.992 0.753 RESID 124 (R): CA 60.155 60.155 58.486 1.669 RESID 124 (R): H 8.074 8.074 7.656 0.418 RESID 125 (S): N 117.399 117.399 115.041 2.358 RESID 125 (S): HA 4.151 4.151 4.322 -0.171 RESID 125 (S): C 176.389 176.389 176.719 -0.330 RESID 125 (S): CA 54.752 54.752 61.736 -6.984 RESID 125 (S): H 8.471 8.471 7.914 0.557 RESID 126 (L): N 125.924 125.924 122.425 3.499 RESID 126 (L): HA 3.970 3.970 4.132 -0.162 RESID 126 (L): C 177.721 177.721 177.987 -0.266 RESID 126 (L): CA 57.423 57.423 57.360 0.063 RESID 126 (L): H 7.621 7.621 8.124 -0.503 RESID 127 (A): N 122.932 122.932 120.075 2.857 RESID 127 (A): HA 4.676 4.676 4.153 0.523 RESID 127 (A): C 182.614 182.614 179.891 2.723 RESID 127 (A): CA 53.974 53.974 54.363 -0.389 RESID 127 (A): H 7.973 7.973 8.259 -0.286 RESID 128 (Q): N 120.408 120.408 119.056 1.352 RESID 128 (Q): HA 4.029 4.029 4.074 -0.045 RESID 128 (Q): C 177.613 177.613 177.221 0.392 RESID 128 (Q): CA 58.051 58.051 58.013 0.038 RESID 128 (Q): H 8.690 8.690 7.876 0.814 RESID 129 (A): N 120.391 120.391 120.119 0.272 RESID 129 (A): HA 4.283 4.283 4.226 0.057 RESID 129 (A): C 177.019 177.019 177.370 -0.351 RESID 129 (A): CA 52.171 52.171 52.816 -0.644 RESID 129 (A): H 7.542 7.542 7.463 0.079 RESID 130 (G): N 104.533 104.533 102.248 2.285 RESID 130 (G): C 175.291 175.291 172.591 2.700 RESID 130 (G): CA 44.275 44.275 44.483 -0.208 RESID 130 (G): H 7.760 7.760 7.520 0.240 RESID 131 (A): N 124.759 124.759 122.674 2.085 RESID 131 (A): HA 4.587 4.587 5.588 -1.001 RESID 131 (A): C 177.045 177.045 175.951 1.094 RESID 131 (A): CA 51.614 51.614 50.329 1.285 RESID 131 (A): H 7.543 7.543 7.677 -0.134 RESID 132 (T): N 120.565 120.565 116.232 4.333 RESID 132 (T): HA 4.293 4.293 4.564 -0.271 RESID 132 (T): C 172.940 172.940 172.826 0.114 RESID 132 (T): CA 62.285 62.285 61.957 0.328 RESID 132 (T): H 7.983 7.983 8.806 -0.823 RESID 133 (I): N 128.874 128.874 126.536 2.338 RESID 133 (I): HA 4.705 4.705 4.860 -0.155 RESID 133 (I): C 173.707 173.707 174.907 -1.200 RESID 133 (I): CA 59.898 59.898 59.824 0.074 RESID 133 (I): H 8.641 8.641 8.482 0.159 RESID 134 (K): N 125.904 125.904 125.493 0.411 RESID 134 (K): HA 4.490 4.490 4.528 -0.038 RESID 134 (K): C 174.736 174.736 174.978 -0.242 RESID 134 (K): CA 53.906 53.906 53.633 0.273 RESID 134 (K): H 8.878 8.878 8.172 0.706 RESID 135 (I): N 121.444 121.444 122.983 -1.539 RESID 135 (I): HA 4.644 4.644 4.203 0.441 RESID 135 (I): C 177.563 177.563 177.468 0.095 RESID 135 (I): CA 56.834 56.834 61.175 -4.341 RESID 135 (I): H 8.601 8.601 8.741 -0.140 RESID 136 (M): N 124.557 124.557 124.176 0.381 RESID 136 (M): HA 3.741 3.741 4.546 -0.805 RESID 136 (M): C 174.070 174.070 174.415 -0.345 RESID 136 (M): CA 58.298 58.298 56.888 1.410 RESID 136 (M): H 8.550 8.550 8.539 0.012 RESID 137 (N): N 126.678 126.678 121.048 5.630 RESID 137 (N): HA 5.008 5.008 5.004 0.004 RESID 137 (N): C 174.733 174.733 176.198 -1.465 RESID 137 (N): CA 50.894 50.894 51.933 -1.039 RESID 137 (N): H 9.480 9.480 8.006 1.474 RESID 138 (Y): N 123.587 123.587 123.188 0.399 RESID 138 (Y): HA 3.841 3.841 4.555 -0.714 RESID 138 (Y): C 176.154 176.154 176.879 -0.725 RESID 138 (Y): CA 63.811 63.811 61.891 1.920 RESID 138 (Y): H 9.914 9.914 8.493 1.421 RESID 139 (D): N 116.024 116.024 117.904 -1.880 RESID 139 (D): HA 4.116 4.116 4.198 -0.082 RESID 139 (D): C 179.067 179.067 177.623 1.444 RESID 139 (D): CA 57.491 57.491 56.965 0.526 RESID 139 (D): H 8.976 8.976 8.738 0.238 RESID 140 (E): N 118.087 118.087 120.098 -2.011 RESID 140 (E): HA 3.826 3.826 3.950 -0.124 RESID 140 (E): C 178.692 178.692 177.925 0.767 RESID 140 (E): CA 60.600 60.600 58.609 1.991 RESID 140 (E): H 7.540 7.540 8.023 -0.483 RESID 141 (F): N 119.608 119.608 119.669 -0.061 RESID 141 (F): HA 3.788 3.788 4.210 -0.422 RESID 141 (F): C 176.881 176.881 178.424 -1.543 RESID 141 (F): CA 62.703 62.703 61.775 0.928 RESID 141 (F): H 8.032 8.032 7.368 0.664 RESID 142 (Q): N 118.759 118.759 119.402 -0.643 RESID 142 (Q): HA 4.021 4.021 4.162 -0.141 RESID 142 (Q): C 177.945 177.945 178.582 -0.637 RESID 142 (Q): CA 58.779 58.779 59.324 -0.545 RESID 142 (Q): H 8.223 8.223 7.943 0.280 RESID 143 (H): N 120.774 120.774 120.109 0.665 RESID 143 (H): HA 3.978 3.978 4.342 -0.364 RESID 143 (H): C 177.147 177.147 177.595 -0.448 RESID 143 (H): CA 59.367 59.367 59.693 -0.326 RESID 143 (H): H 7.924 7.924 7.777 0.147 RESID 144 (C): N 117.600 117.600 118.256 -0.656 RESID 144 (C): HA 3.838 3.838 3.761 0.077 RESID 144 (C): C 176.233 176.233 176.460 -0.227 RESID 144 (C): CA 62.852 62.852 63.644 -0.791 RESID 144 (C): H 7.892 7.892 8.433 -0.541 RESID 145 (W): N 120.806 120.806 122.677 -1.871 RESID 145 (W): HA 3.269 3.269 4.038 -0.769 RESID 145 (W): C 177.085 177.085 177.683 -0.598 RESID 145 (W): CA 59.453 59.453 60.324 -0.871 RESID 145 (W): H 8.201 8.201 8.656 -0.455 RESID 146 (S): N 111.555 111.555 113.436 -1.881 RESID 146 (S): C 176.199 176.199 175.777 0.422 RESID 146 (S): CA 60.827 60.827 60.863 -0.036 RESID 146 (S): H 8.032 8.032 7.737 0.295 RESID 147 (K): N 115.563 115.563 120.518 -4.955 RESID 147 (K): HA 3.974 3.974 4.204 -0.230 RESID 147 (K): C 177.448 177.448 177.640 -0.192 RESID 147 (K): CA 55.464 55.464 57.234 -1.770 RESID 147 (K): H 7.684 7.684 7.918 -0.234 RESID 148 (F): N 113.648 113.648 115.427 -1.779 RESID 148 (F): HA 4.477 4.477 4.209 0.268 RESID 148 (F): C 174.293 174.293 176.102 -1.809 RESID 148 (F): CA 58.180 58.180 59.157 -0.977 RESID 148 (F): H 8.134 8.134 8.080 0.054 RESID 149 (V): N 119.139 119.139 114.863 4.276 RESID 149 (V): HA 4.109 4.109 3.923 0.186 RESID 149 (V): C 175.690 175.690 174.799 0.891 RESID 149 (V): CA 60.309 60.309 61.213 -0.904 RESID 149 (V): H 6.787 6.787 7.007 -0.220 RESID 150 (Y): N 129.042 129.042 120.306 8.736 RESID 150 (Y): HA 4.564 4.564 4.422 0.142 RESID 150 (Y): C 173.826 173.826 176.951 -3.125 RESID 150 (Y): CA 55.580 55.580 59.403 -3.823 RESID 150 (Y): H 8.552 8.552 8.048 0.504 RESID 151 (S): N 119.931 119.931 113.818 6.113 RESID 151 (S): HA 4.585 4.585 4.072 0.513 RESID 151 (S): C 176.209 176.209 174.488 1.721 RESID 151 (S): CA 57.497 57.497 58.760 -1.263 RESID 151 (S): H 7.787 7.787 8.560 -0.773 RESID 152 (Q): N 120.381 120.381 115.755 4.626 RESID 152 (Q): HA 3.715 3.715 4.065 -0.350 RESID 152 (Q): C 175.787 175.787 175.538 0.249 RESID 152 (Q): CA 56.476 56.476 56.897 -0.421 RESID 152 (Q): H 8.386 8.386 8.631 -0.245 RESID 153 (G): N 106.086 106.086 105.195 0.891 RESID 153 (G): C 174.309 174.309 173.977 0.332 RESID 153 (G): CA 44.902 44.902 45.260 -0.357 RESID 153 (G): H 8.047 8.047 7.967 0.080 RESID 154 (A): N 125.790 125.790 123.305 2.485 RESID 154 (A): HA 4.582 4.582 4.608 -0.026 RESID 154 (A): C 176.022 176.022 175.751 0.271 RESID 154 (A): CA 49.894 49.894 49.829 0.065 RESID 154 (A): H 7.562 7.562 7.816 -0.254 RESID 155 (P): C 175.578 175.578 175.301 0.277 RESID 155 (P): CA 61.661 61.661 62.748 -1.087 RESID 156 (F): N 121.116 121.116 125.874 -4.758 RESID 156 (F): HA 2.346 2.346 4.191 -1.845 RESID 156 (F): C 174.254 174.254 174.048 0.206 RESID 156 (F): CA 56.414 56.414 57.631 -1.217 RESID 156 (F): H 8.288 8.288 8.021 0.267 RESID 157 (Q): N 129.600 129.600 125.817 3.783 RESID 157 (Q): HA 4.306 4.306 4.808 -0.502 RESID 157 (Q): C 171.628 171.628 173.479 -1.851 RESID 157 (Q): CA 50.515 50.515 52.449 -1.934 RESID 157 (Q): H 7.205 7.205 7.909 -0.704 RESID 158 (P): C 175.224 175.224 174.929 0.295 RESID 158 (P): CA 61.723 61.723 62.005 -0.283 RESID 159 (W): N 117.795 117.795 118.522 -0.727 RESID 159 (W): HA 4.698 4.698 4.765 -0.067 RESID 159 (W): C 175.906 175.906 175.776 0.130 RESID 159 (W): CA 54.528 54.528 56.739 -2.211 RESID 159 (W): H 5.628 5.628 7.227 -1.599 RESID 160 (D): N 122.363 122.363 123.379 -1.016 RESID 160 (D): HA 4.323 4.323 4.621 -0.298 RESID 160 (D): C 177.598 177.598 176.348 1.250 RESID 160 (D): CA 55.395 55.395 54.271 1.124 RESID 160 (D): H 8.766 8.766 8.511 0.255 RESID 161 (G): N 111.982 111.982 108.106 3.876 RESID 161 (G): C 173.833 173.833 175.000 -1.167 RESID 161 (G): CA 45.382 45.382 45.200 0.182 RESID 161 (G): H 8.887 8.887 8.138 0.749 RESID 162 (L): N 121.971 121.971 121.123 0.848 RESID 162 (L): HA 4.272 4.272 4.258 0.014 RESID 162 (L): C 179.345 179.345 177.400 1.945 RESID 162 (L): CA 60.554 60.554 57.939 2.615 RESID 162 (L): H 7.078 7.078 8.167 -1.089 RESID 163 (D): N 118.366 118.366 118.161 0.205 RESID 163 (D): HA 4.459 4.459 4.439 0.020 RESID 163 (D): C 178.182 178.182 178.090 0.092 RESID 163 (D): CA 57.108 57.108 57.599 -0.491 RESID 163 (D): H 8.679 8.679 8.397 0.282 RESID 164 (E): N 121.998 121.998 118.967 3.031 RESID 164 (E): HA 3.935 3.935 4.226 -0.291 RESID 164 (E): C 180.355 180.355 178.884 1.471 RESID 164 (E): CA 59.614 59.614 59.165 0.449 RESID 164 (E): H 8.374 8.374 8.556 -0.182 RESID 165 (H): N 120.268 120.268 118.808 1.460 RESID 165 (H): HA 4.602 4.602 4.457 0.145 RESID 165 (H): C 178.924 178.924 177.354 1.570 RESID 165 (H): CA 59.393 59.393 58.928 0.465 RESID 165 (H): H 8.707 8.707 8.550 0.157 RESID 166 (S): N 118.252 118.252 116.591 1.661 RESID 166 (S): HA 4.400 4.400 4.415 -0.015 RESID 166 (S): C 177.421 177.421 176.918 0.503 RESID 166 (S): CA 63.202 63.202 62.586 0.616 RESID 166 (S): H 8.649 8.649 8.564 0.085 RESID 167 (Q): N 121.647 121.647 119.190 2.457 RESID 167 (Q): HA 4.176 4.176 4.261 -0.085 RESID 167 (Q): C 179.643 179.643 177.916 1.727 RESID 167 (Q): CA 58.782 58.782 58.163 0.619 RESID 167 (Q): H 8.645 8.645 8.301 0.344 RESID 168 (A): N 124.242 124.242 123.240 1.002 RESID 168 (A): HA 4.249 4.249 4.081 0.168 RESID 168 (A): C 181.949 181.949 179.488 2.461 RESID 168 (A): CA 54.880 54.880 54.756 0.124 RESID 168 (A): H 8.092 8.092 7.599 0.493 RESID 169 (L): N 120.509 120.509 118.254 2.255 RESID 169 (L): HA 4.087 4.087 4.073 0.014 RESID 169 (L): C 179.159 179.159 178.884 0.275 RESID 169 (L): CA 57.603 57.603 57.190 0.414 RESID 169 (L): H 8.526 8.526 8.260 0.266 RESID 170 (S): N 117.410 117.410 114.959 2.451 RESID 170 (S): HA 4.128 4.128 4.157 -0.029 RESID 170 (S): C 178.370 178.370 176.890 1.480 RESID 170 (S): CA 62.240 62.240 62.352 -0.112 RESID 170 (S): H 8.853 8.853 8.026 0.827 RESID 171 (G): N 111.058 111.058 108.459 2.599 RESID 171 (G): C 176.376 176.376 175.908 0.468 RESID 171 (G): CA 46.673 46.673 46.894 -0.221 RESID 171 (G): H 8.175 8.175 7.899 0.276 RESID 172 (R): N 123.131 123.131 120.190 2.941 RESID 172 (R): HA 4.191 4.191 4.357 -0.166 RESID 172 (R): C 178.807 178.807 178.655 0.152 RESID 172 (R): CA 58.189 58.189 56.883 1.306 RESID 172 (R): H 7.578 7.578 7.365 0.213 RESID 173 (L): N 120.594 120.594 120.257 0.337 RESID 173 (L): HA 3.992 3.992 4.207 -0.215 RESID 173 (L): C 178.396 178.396 178.271 0.125 RESID 173 (L): CA 57.461 57.461 58.147 -0.686 RESID 173 (L): H 8.813 8.813 7.784 1.029 RESID 174 (G): N 105.456 105.456 106.108 -0.652 RESID 174 (G): C 176.170 176.170 175.965 0.205 RESID 174 (G): CA 46.641 46.641 46.628 0.013 RESID 174 (G): H 8.221 8.221 7.789 0.432 RESID 175 (E): N 120.171 120.171 121.315 -1.144 RESID 175 (E): HA 4.080 4.080 4.158 -0.078 RESID 175 (E): C 179.100 179.100 178.889 0.211 RESID 175 (E): CA 58.450 58.450 58.392 0.058 RESID 175 (E): H 7.478 7.478 7.581 -0.103 RESID 176 (I): N 119.642 119.642 120.069 -0.427 RESID 176 (I): HA 3.680 3.680 3.805 -0.125 RESID 176 (I): C 177.560 177.560 177.475 0.085 RESID 176 (I): CA 64.476 64.476 65.459 -0.983 RESID 176 (I): H 7.755 7.755 7.536 0.219 RESID 177 (L): N 116.019 116.019 116.928 -0.909 RESID 177 (L): HA 4.091 4.091 4.310 -0.219 RESID 177 (L): C 177.520 177.520 177.581 -0.061 RESID 177 (L): CA 55.252 55.252 56.719 -1.467 RESID 177 (L): H 8.067 8.067 7.507 0.560 RESID 178 (R): N 118.755 118.755 117.987 0.768 RESID 178 (R): HA 4.139 4.139 4.323 -0.184 RESID 178 (R): C 175.953 175.953 176.696 -0.743 RESID 178 (R): CA 56.683 56.683 57.286 -0.603 RESID 178 (R): H 7.566 7.566 7.854 -0.288 RESID 179 (H): N 120.648 120.648 117.987 2.661 RESID 179 (H): HA 4.612 4.612 4.700 -0.088 RESID 179 (H): C 174.365 174.365 174.344 0.021 RESID 179 (H): CA 55.781 55.781 57.077 -1.296 RESID 179 (H): H 8.140 8.140 7.985 0.155 N HA C CA CB H RESID 3 (P): ----- ----- 2.654 3.714 ----- ----- RESID 4 (D): -4.496 -0.315 2.385 2.458 ----- 0.406 RESID 5 (T): 5.683 -0.493 2.863 2.394 ----- -0.139 RESID 6 (F): -3.910 -0.336 -0.680 -0.161 ----- -0.066 RESID 7 (S): 0.521 ----- 0.089 -0.297 ----- -0.076 RESID 8 (Y): -3.292 -0.291 -1.202 -1.396 ----- -0.243 RESID 9 (N): -4.052 -0.316 -1.314 0.889 ----- -0.315 RESID 10 (F): 1.165 -0.823 -3.800 2.272 ----- 0.378 RESID 11 (N): -4.068 ----- 0.096 -0.043 ----- -1.559 RESID 12 (N): 4.606 -0.211 0.684 -2.137 ----- -2.112 RESID 13 (R): 0.986 -0.833 1.345 1.770 ----- -0.031 RESID 14 (P): ----- ----- -0.231 1.079 ----- ----- RESID 15 (I): 0.926 0.439 -0.553 -2.229 ----- -0.128 RESID 16 (L): 5.747 -0.323 1.312 1.216 ----- 0.730 RESID 17 (S): -0.152 ----- -0.495 -0.252 ----- -0.330 RESID 18 (R): 3.172 0.068 1.676 -0.950 ----- -0.249 RESID 21 (T): ----- 0.066 ----- ----- ----- ----- RESID 22 (V): ----- -0.060 ----- 1.258 ----- ----- RESID 24 (L): ----- -0.319 -2.130 0.530 ----- ----- RESID 25 (C): 5.220 -0.660 -1.393 -2.492 ----- 0.600 RESID 26 (Y): -1.310 0.097 -0.525 -0.336 ----- -0.006 RESID 27 (E): 0.590 ----- -0.191 -0.624 ----- 0.576 RESID 28 (V): 5.623 0.184 -0.402 -0.101 ----- 0.244 RESID 29 (K): 1.149 0.613 0.488 -0.225 ----- 0.600 RESID 30 (T): 4.002 0.298 -0.924 -0.220 ----- 0.240 RESID 31 (K): 4.147 -0.218 -0.609 -1.720 ----- -0.481 RESID 32 (G): 3.083 ----- -1.151 0.881 ----- 0.154 RESID 33 (P): ----- ----- 0.454 -0.026 ----- ----- RESID 34 (S): -0.436 -0.131 -1.655 0.136 ----- 0.045 RESID 35 (R): -2.609 0.124 -1.678 -3.051 ----- -0.295 RESID 37 (P): ----- ----- -0.882 -1.083 ----- ----- RESID 38 (L): 7.204 -0.177 -0.158 0.791 ----- 0.948 RESID 39 (D): 4.421 0.143 -0.753 -1.987 ----- -0.294 RESID 40 (A): 1.870 0.176 0.115 -2.203 ----- -0.029 RESID 41 (K): 4.703 0.294 1.065 -0.390 ----- -0.268 RESID 42 (I): 0.224 -0.218 -0.178 -0.179 ----- 0.017 RESID 43 (F): -2.041 -0.100 0.450 -0.310 ----- 0.361 RESID 44 (R): -2.230 0.633 0.424 -0.224 ----- 0.466 RESID 45 (G): -0.153 ----- -1.786 0.754 ----- 0.002 RESID 46 (Q): -2.262 0.457 -0.469 -0.795 ----- 0.235 RESID 47 (V): 0.813 -0.185 -4.682 -4.086 ----- 0.595 RESID 49 (S): ----- ----- -1.241 -1.723 ----- ----- RESID 50 (E): 0.996 ----- -0.425 -2.760 ----- 0.512 RESID 51 (D): 2.427 ----- -0.251 -0.276 ----- 0.541 RESID 52 (K): -10.187 -0.170 -0.492 -0.526 ----- -0.848 RESID 53 (Y): 3.662 0.323 -0.210 -4.184 ----- 0.686 RESID 54 (H): 5.155 0.156 0.581 -1.175 ----- 0.193 RESID 56 (E): ----- ----- 3.252 4.001 ----- ----- RESID 57 (M): -4.967 -0.002 2.736 -2.392 ----- -0.912 RESID 58 (R): 2.641 -0.243 0.957 -0.415 ----- -0.783 RESID 59 (F): 1.680 -0.541 -0.349 0.916 ----- 1.119 RESID 60 (L): 1.235 0.177 0.635 0.707 ----- 0.302 RESID 61 (S): -1.338 -0.044 0.448 -0.776 ----- -0.647 RESID 62 (L): 5.448 -0.631 -0.246 -0.455 ----- -0.251 RESID 63 (V): -2.893 -0.588 0.865 -0.916 ----- -0.391 RESID 64 (S): 0.065 ----- 0.738 0.312 ----- -0.325 RESID 65 (K): 1.998 -0.202 0.749 -0.177 ----- -0.144 RESID 66 (W): -1.802 -0.209 ----- 0.799 ----- 0.101 RESID 69 (H): ----- ----- 2.129 -0.167 ----- ----- RESID 70 (R): -0.211 -0.776 0.305 0.809 ----- -0.228 RESID 71 (D): -9.417 ----- -1.637 -1.605 ----- 0.077 RESID 72 (Q): 1.020 0.590 -2.460 -4.205 ----- -0.855 RESID 73 (E): -3.083 ----- 0.798 -0.030 ----- -0.281 RESID 74 (Y): -6.142 0.356 1.115 -0.446 ----- -0.009 RESID 75 (E): -0.310 -0.239 1.115 0.498 ----- 0.648 RESID 76 (V): 1.838 0.009 -0.412 0.416 ----- 0.327 RESID 77 (T): 4.441 0.522 0.236 -0.589 ----- 1.002 RESID 78 (W): -1.934 0.727 0.488 -7.277 ----- -0.044 RESID 79 (Y): -4.160 0.642 ----- -1.803 ----- -0.024 RESID 80 (I): 1.639 1.509 ----- -16.824 ----- 1.469 RESID 86 (T): ----- 0.549 -0.892 -5.466 ----- ----- RESID 87 (K): 0.668 -0.250 0.278 -0.120 ----- -0.293 RESID 88 (C): 3.579 -0.185 1.358 3.061 ----- 0.927 RESID 89 (A): -3.141 -0.297 0.166 -0.025 ----- 0.988 RESID 90 (R): 1.015 -0.110 0.737 0.173 ----- 0.332 RESID 91 (D): 1.735 -0.038 2.527 0.811 ----- 0.419 RESID 92 (M): 2.039 0.366 -0.246 -3.187 ----- 0.730 RESID 93 (A): 5.249 -0.209 -0.025 0.350 ----- 0.198 RESID 94 (T): 0.268 -0.230 -0.158 -0.464 ----- 0.078 RESID 95 (F): -1.346 -0.265 1.723 0.228 ----- 0.167 RESID 96 (L): 0.558 0.028 0.861 -0.719 ----- 0.395 RESID 97 (Q): 0.393 -0.004 0.018 -0.346 ----- -0.345 RESID 98 (E): -2.551 0.110 -1.216 -1.050 ----- -0.228 RESID 99 (N): 4.216 0.369 -2.240 -2.671 ----- -0.120 RESID 100 (T): -0.652 0.693 -0.203 -1.961 ----- -0.250 RESID 101 (H): ----- ----- -0.725 -0.103 ----- ----- RESID 102 (V): 3.548 -0.357 -0.256 0.936 ----- 0.454 RESID 103 (T): -0.586 -0.426 -0.515 0.159 ----- -0.520 RESID 104 (L): 3.302 0.305 -0.644 -0.693 ----- 0.808 RESID 105 (T): 5.431 -0.284 -2.418 -0.195 ----- -0.471 RESID 106 (I): 0.135 -0.627 -2.355 -2.470 ----- 0.688 RESID 107 (F): 1.651 -0.295 0.372 0.571 ----- -0.188 RESID 108 (V): -2.924 0.396 1.504 -2.588 ----- 0.671 RESID 109 (A): -2.598 -0.343 -1.305 2.131 ----- 0.059 RESID 110 (R): -9.870 -0.080 -1.371 -0.564 ----- -1.062 RESID 111 (L): -5.166 0.159 ----- -2.077 ----- -1.495 RESID 117 (P): ----- ----- 3.376 1.103 ----- ----- RESID 118 (D): -3.183 -0.377 1.933 0.932 ----- -0.121 RESID 119 (Y): 0.763 0.014 0.444 -0.063 ----- -0.017 RESID 120 (Q): -0.321 -0.205 -0.173 -0.193 ----- -0.958 RESID 121 (E): -2.576 -0.225 0.381 0.364 ----- -0.415 RESID 122 (A): 0.742 -0.235 0.473 0.084 ----- -0.216 RESID 123 (L): 0.464 -0.133 0.127 -0.225 ----- -0.230 RESID 124 (R): -0.619 -0.156 0.753 1.669 ----- 0.418 RESID 125 (S): 2.358 -0.171 -0.330 -6.984 ----- 0.557 RESID 126 (L): 3.499 -0.162 -0.266 0.063 ----- -0.503 RESID 127 (A): 2.857 0.523 2.723 -0.389 ----- -0.286 RESID 128 (Q): 1.352 -0.045 0.392 0.038 ----- 0.814 RESID 129 (A): 0.272 0.057 -0.351 -0.644 ----- 0.079 RESID 130 (G): 2.285 ----- 2.700 -0.208 ----- 0.240 RESID 131 (A): 2.085 -1.001 1.094 1.285 ----- -0.134 RESID 132 (T): 4.333 -0.271 0.114 0.328 ----- -0.823 RESID 133 (I): 2.338 -0.155 -1.200 0.074 ----- 0.159 RESID 134 (K): 0.411 -0.038 -0.242 0.273 ----- 0.706 RESID 135 (I): -1.539 0.441 0.095 -4.341 ----- -0.140 RESID 136 (M): 0.381 -0.805 -0.345 1.410 ----- 0.012 RESID 137 (N): 5.630 0.004 -1.465 -1.039 ----- 1.474 RESID 138 (Y): 0.399 -0.714 -0.725 1.920 ----- 1.421 RESID 139 (D): -1.880 -0.082 1.444 0.526 ----- 0.238 RESID 140 (E): -2.011 -0.124 0.767 1.991 ----- -0.483 RESID 141 (F): -0.061 -0.422 -1.543 0.928 ----- 0.664 RESID 142 (Q): -0.643 -0.141 -0.637 -0.545 ----- 0.280 RESID 143 (H): 0.665 -0.364 -0.448 -0.326 ----- 0.147 RESID 144 (C): -0.656 0.077 -0.227 -0.791 ----- -0.541 RESID 145 (W): -1.871 -0.769 -0.598 -0.871 ----- -0.455 RESID 146 (S): -1.881 ----- 0.422 -0.036 ----- 0.295 RESID 147 (K): -4.955 -0.230 -0.192 -1.770 ----- -0.234 RESID 148 (F): -1.779 0.268 -1.809 -0.977 ----- 0.054 RESID 149 (V): 4.276 0.186 0.891 -0.904 ----- -0.220 RESID 150 (Y): 8.736 0.142 -3.125 -3.823 ----- 0.504 RESID 151 (S): 6.113 0.513 1.721 -1.263 ----- -0.773 RESID 152 (Q): 4.626 -0.350 0.249 -0.421 ----- -0.245 RESID 153 (G): 0.891 ----- 0.332 -0.357 ----- 0.080 RESID 154 (A): 2.485 -0.026 0.271 0.065 ----- -0.254 RESID 155 (P): ----- ----- 0.277 -1.087 ----- ----- RESID 156 (F): -4.758 -1.845 0.206 -1.217 ----- 0.267 RESID 157 (Q): 3.783 -0.502 -1.851 -1.934 ----- -0.704 RESID 158 (P): ----- ----- 0.295 -0.283 ----- ----- RESID 159 (W): -0.727 -0.067 0.130 -2.211 ----- -1.599 RESID 160 (D): -1.016 -0.298 1.250 1.124 ----- 0.255 RESID 161 (G): 3.876 ----- -1.167 0.182 ----- 0.749 RESID 162 (L): 0.848 0.014 1.945 2.615 ----- -1.089 RESID 163 (D): 0.205 0.020 0.092 -0.491 ----- 0.282 RESID 164 (E): 3.031 -0.291 1.471 0.449 ----- -0.182 RESID 165 (H): 1.460 0.145 1.570 0.465 ----- 0.157 RESID 166 (S): 1.661 -0.015 0.503 0.616 ----- 0.085 RESID 167 (Q): 2.457 -0.085 1.727 0.619 ----- 0.344 RESID 168 (A): 1.002 0.168 2.461 0.124 ----- 0.493 RESID 169 (L): 2.255 0.014 0.275 0.414 ----- 0.266 RESID 170 (S): 2.451 -0.029 1.480 -0.112 ----- 0.827 RESID 171 (G): 2.599 ----- 0.468 -0.221 ----- 0.276 RESID 172 (R): 2.941 -0.166 0.152 1.306 ----- 0.213 RESID 173 (L): 0.337 -0.215 0.125 -0.686 ----- 1.029 RESID 174 (G): -0.652 ----- 0.205 0.013 ----- 0.432 RESID 175 (E): -1.144 -0.078 0.211 0.058 ----- -0.103 RESID 176 (I): -0.427 -0.125 0.085 -0.983 ----- 0.219 RESID 177 (L): -0.909 -0.219 -0.061 -1.467 ----- 0.560 RESID 178 (R): 0.768 -0.184 -0.743 -0.603 ----- -0.288 RESID 179 (H): 2.661 -0.088 0.021 -1.296 ----- 0.155 DATA CS_STAT_INFO N RMS: 3.253 ppm Count: 145 Average Difference: -0.578 +/- 3.212 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 141 Average Difference: 0.059 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.293 ppm Count: 154 Average Difference: -0.071 +/- 1.296 ppm DATA CS_STAT_INFO CA RMS: 2.162 ppm Count: 159 Average Difference: 0.516 +/- 2.106 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 145 Average Difference: -0.046 +/- 0.582 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.241 123.241 121.845 1.396 RESID 2 (D): C 174.657 174.657 174.058 0.599 RESID 2 (D): CA 52.100 52.100 52.382 -0.282 RESID 2 (D): H 8.114 8.114 7.960 0.154 RESID 3 (P): C 178.464 178.464 175.360 3.104 RESID 3 (P): CA 66.499 66.499 62.790 3.709 RESID 4 (D): N 118.258 118.258 123.515 -5.257 RESID 4 (D): HA 4.448 4.448 4.723 -0.275 RESID 4 (D): C 178.808 178.808 177.875 0.933 RESID 4 (D): CA 57.247 57.247 56.202 1.045 RESID 4 (D): H 8.509 8.509 8.641 -0.132 RESID 5 (T): N 119.780 119.780 114.682 5.098 RESID 5 (T): HA 3.859 3.859 4.129 -0.270 RESID 5 (T): C 177.699 177.699 176.040 1.659 RESID 5 (T): CA 66.182 66.182 65.440 0.742 RESID 5 (T): H 8.150 8.150 7.816 0.334 RESID 6 (F): N 124.329 124.329 122.598 1.731 RESID 6 (F): HA 4.204 4.204 3.948 0.256 RESID 6 (F): C 176.665 176.665 176.608 0.057 RESID 6 (F): CA 61.800 61.800 61.466 0.334 RESID 6 (F): H 8.297 8.297 8.140 0.157 RESID 7 (S): N 116.185 116.185 114.277 1.908 RESID 7 (S): C 176.138 176.138 176.868 -0.730 RESID 7 (S): CA 61.480 61.480 60.911 0.569 RESID 7 (S): H 8.752 8.752 8.399 0.353 RESID 8 (Y): N 118.689 118.689 121.885 -3.196 RESID 8 (Y): HA 4.047 4.047 4.352 -0.305 RESID 8 (Y): C 177.077 177.077 176.993 0.084 RESID 8 (Y): CA 60.282 60.282 61.126 -0.844 RESID 8 (Y): H 7.967 7.967 7.612 0.355 RESID 9 (N): N 113.034 113.034 112.957 0.077 RESID 9 (N): HA 4.230 4.230 4.945 -0.715 RESID 9 (N): C 175.101 175.101 176.007 -0.906 RESID 9 (N): CA 56.087 56.087 53.608 2.479 RESID 9 (N): H 7.577 7.577 7.898 -0.321 RESID 10 (F): N 117.719 117.719 119.115 -1.396 RESID 10 (F): HA 3.876 3.876 4.660 -0.784 RESID 10 (F): C 171.880 171.880 176.059 -4.179 RESID 10 (F): CA 58.762 58.762 58.461 0.301 RESID 10 (F): H 8.655 8.655 8.021 0.634 RESID 11 (N): N 114.885 114.885 118.728 -3.843 RESID 11 (N): C 174.730 174.730 174.743 -0.013 RESID 11 (N): CA 53.439 53.439 54.285 -0.846 RESID 11 (N): H 6.097 6.097 7.694 -1.597 RESID 12 (N): N 121.039 121.039 121.221 -0.182 RESID 12 (N): HA 4.365 4.365 4.572 -0.207 RESID 12 (N): C 174.578 174.578 175.531 -0.953 RESID 12 (N): CA 51.417 51.417 54.985 -3.568 RESID 12 (N): H 6.688 6.688 8.965 -2.277 RESID 13 (R): N 119.646 119.646 119.389 0.257 RESID 13 (R): HA 3.588 3.588 4.183 -0.595 RESID 13 (R): C 175.049 175.049 174.385 0.664 RESID 13 (R): CA 54.330 54.330 52.528 1.802 RESID 13 (R): H 7.589 7.589 7.655 -0.066 RESID 14 (P): C 176.477 176.477 175.783 0.694 RESID 14 (P): CA 63.180 63.180 62.891 0.289 RESID 15 (I): N 120.304 120.304 123.241 -2.937 RESID 15 (I): HA 4.283 4.283 3.808 0.475 RESID 15 (I): C 175.956 175.956 176.326 -0.370 RESID 15 (I): CA 60.026 60.026 62.860 -2.834 RESID 15 (I): H 7.827 7.827 8.112 -0.285 RESID 16 (L): N 124.585 124.585 116.975 7.610 RESID 16 (L): HA 4.301 4.301 4.611 -0.310 RESID 16 (L): C 177.213 177.213 176.229 0.984 RESID 16 (L): CA 55.089 55.089 53.717 1.372 RESID 16 (L): H 8.283 8.283 7.566 0.717 RESID 17 (S): N 115.176 115.176 116.820 -1.644 RESID 17 (S): C 173.733 173.733 173.494 0.239 RESID 17 (S): CA 57.371 57.371 58.164 -0.793 RESID 17 (S): H 7.782 7.782 8.404 -0.622 RESID 18 (R): N 122.072 122.072 126.464 -4.392 RESID 18 (R): HA 4.204 4.204 4.537 -0.333 RESID 18 (R): C 176.524 176.524 174.460 2.064 RESID 18 (R): CA 55.944 55.944 56.395 -0.451 RESID 18 (R): H 8.318 8.318 8.366 -0.048 RESID 21 (T): HA 4.574 4.574 4.419 0.155 RESID 22 (V): HA 4.030 4.030 4.441 -0.411 RESID 22 (V): CA 61.772 61.772 60.561 1.211 RESID 24 (L): HA 5.079 5.079 5.165 -0.086 RESID 24 (L): C 174.326 174.326 175.673 -1.347 RESID 24 (L): CA 54.203 54.203 54.106 0.097 RESID 25 (C): N 126.908 126.908 124.073 2.835 RESID 25 (C): HA 4.699 4.699 5.552 -0.853 RESID 25 (C): C 173.285 173.285 174.324 -1.039 RESID 25 (C): CA 57.086 57.086 57.434 -0.348 RESID 25 (C): H 9.325 9.325 8.804 0.521 RESID 26 (Y): N 120.745 120.745 126.855 -6.110 RESID 26 (Y): HA 6.300 6.300 5.871 0.429 RESID 26 (Y): C 173.449 173.449 173.804 -0.355 RESID 26 (Y): CA 54.582 54.582 54.687 -0.105 RESID 26 (Y): H 9.039 9.039 8.393 0.646 RESID 27 (E): N 118.222 118.222 121.604 -3.382 RESID 27 (E): C 175.348 175.348 176.210 -0.862 RESID 27 (E): CA 54.548 54.548 55.073 -0.525 RESID 27 (E): H 9.358 9.358 9.104 0.254 RESID 28 (V): N 124.182 124.182 126.006 -1.824 RESID 28 (V): HA 4.914 4.914 4.587 0.327 RESID 28 (V): C 174.085 174.085 175.650 -1.565 RESID 28 (V): CA 61.231 61.231 63.077 -1.846 RESID 28 (V): H 9.479 9.479 9.458 0.021 RESID 29 (K): N 127.566 127.566 127.704 -0.138 RESID 29 (K): HA 5.391 5.391 5.129 0.262 RESID 29 (K): C 175.631 175.631 175.970 -0.339 RESID 29 (K): CA 54.136 54.136 54.208 -0.072 RESID 29 (K): H 9.151 9.151 9.255 -0.104 RESID 30 (T): N 118.721 118.721 110.399 8.322 RESID 30 (T): HA 4.617 4.617 3.917 0.700 RESID 30 (T): C 173.948 173.948 174.665 -0.717 RESID 30 (T): CA 61.228 61.228 60.211 1.017 RESID 30 (T): H 8.615 8.615 7.848 0.767 RESID 31 (K): N 125.634 125.634 120.543 5.091 RESID 31 (K): HA 3.868 3.868 4.173 -0.305 RESID 31 (K): C 176.799 176.799 177.241 -0.442 RESID 31 (K): CA 56.250 56.250 57.947 -1.697 RESID 31 (K): H 8.400 8.400 8.473 -0.073 RESID 32 (G): N 111.069 111.069 108.724 2.345 RESID 32 (G): C 171.007 171.007 172.515 -1.508 RESID 32 (G): CA 44.006 44.006 43.138 0.868 RESID 32 (G): H 8.170 8.170 8.237 -0.067 RESID 33 (P): C 176.964 176.964 176.976 -0.012 RESID 33 (P): CA 62.675 62.675 62.104 0.571 RESID 34 (S): N 117.301 117.301 117.916 -0.615 RESID 34 (S): HA 4.372 4.372 4.472 -0.100 RESID 34 (S): C 173.728 173.728 175.294 -1.566 RESID 34 (S): CA 57.933 57.933 58.573 -0.640 RESID 34 (S): H 8.383 8.383 8.461 -0.078 RESID 35 (R): N 123.829 123.829 127.165 -3.336 RESID 35 (R): HA 4.572 4.572 4.435 0.137 RESID 35 (R): C 173.256 173.256 174.980 -1.724 RESID 35 (R): CA 53.217 53.217 56.294 -3.077 RESID 35 (R): H 8.153 8.153 8.603 -0.450 RESID 37 (P): C 176.060 176.060 175.780 0.280 RESID 37 (P): CA 63.234 63.234 63.125 0.109 RESID 38 (L): N 126.508 126.508 122.568 3.940 RESID 38 (L): HA 4.139 4.139 4.424 -0.285 RESID 38 (L): C 176.490 176.490 177.906 -1.416 RESID 38 (L): CA 55.202 55.202 54.636 0.566 RESID 38 (L): H 8.347 8.347 8.053 0.294 RESID 39 (D): N 120.060 120.060 120.504 -0.444 RESID 39 (D): HA 4.371 4.371 4.492 -0.121 RESID 39 (D): C 175.525 175.525 175.727 -0.202 RESID 39 (D): CA 53.948 53.948 54.284 -0.336 RESID 39 (D): H 8.299 8.299 8.769 -0.470 RESID 40 (A): N 123.020 123.020 119.771 3.249 RESID 40 (A): HA 4.366 4.366 3.983 0.383 RESID 40 (A): C 177.243 177.243 176.353 0.890 RESID 40 (A): CA 51.583 51.583 52.945 -1.362 RESID 40 (A): H 7.972 7.972 8.112 -0.140 RESID 41 (K): N 120.582 120.582 120.670 -0.088 RESID 41 (K): HA 4.350 4.350 4.144 0.206 RESID 41 (K): C 175.874 175.874 174.694 1.180 RESID 41 (K): CA 56.520 56.520 55.788 0.732 RESID 41 (K): H 8.286 8.286 8.252 0.034 RESID 42 (I): N 119.815 119.815 121.725 -1.910 RESID 42 (I): HA 4.878 4.878 4.291 0.587 RESID 42 (I): C 174.828 174.828 174.985 -0.157 RESID 42 (I): CA 59.878 59.878 60.748 -0.870 RESID 42 (I): H 7.830 7.830 7.931 -0.101 RESID 43 (F): N 126.131 126.131 128.705 -2.574 RESID 43 (F): HA 4.885 4.885 4.801 0.084 RESID 43 (F): C 173.801 173.801 174.763 -0.962 RESID 43 (F): CA 56.273 56.273 56.671 -0.398 RESID 43 (F): H 8.780 8.780 8.986 -0.206 RESID 44 (R): N 122.879 122.879 124.668 -1.789 RESID 44 (R): HA 5.506 5.506 5.285 0.221 RESID 44 (R): C 175.196 175.196 176.212 -1.016 RESID 44 (R): CA 54.267 54.267 55.091 -0.824 RESID 44 (R): H 8.368 8.368 8.756 -0.388 RESID 45 (G): N 108.917 108.917 110.259 -1.342 RESID 45 (G): C 169.838 169.838 171.954 -2.116 RESID 45 (G): CA 44.841 44.841 44.389 0.452 RESID 45 (G): H 7.714 7.714 8.107 -0.393 RESID 46 (Q): N 113.774 113.774 117.505 -3.731 RESID 46 (Q): HA 5.607 5.607 5.404 0.203 RESID 46 (Q): C 174.884 174.884 174.596 0.288 RESID 46 (Q): CA 53.906 53.906 55.157 -1.251 RESID 46 (Q): H 8.411 8.411 8.550 -0.139 RESID 47 (V): N 120.282 120.282 119.106 1.176 RESID 47 (V): HA 4.375 4.375 4.389 -0.014 RESID 47 (V): C 172.005 172.005 174.396 -2.391 RESID 47 (V): CA 59.977 59.977 62.611 -2.634 RESID 47 (V): H 9.499 9.499 8.668 0.831 RESID 49 (S): C 173.486 173.486 174.345 -0.859 RESID 49 (S): CA 57.077 57.077 58.953 -1.876 RESID 50 (E): N 123.998 123.998 121.082 2.916 RESID 50 (E): C 175.276 175.276 174.856 0.420 RESID 50 (E): CA 54.505 54.505 56.360 -1.855 RESID 50 (E): H 8.748 8.748 8.465 0.283 RESID 51 (D): N 123.737 123.737 120.729 3.008 RESID 51 (D): C 176.320 176.320 176.473 -0.153 RESID 51 (D): CA 52.910 52.910 53.712 -0.802 RESID 51 (D): H 8.479 8.479 8.370 0.109 RESID 52 (K): N 114.578 114.578 123.044 -8.466 RESID 52 (K): HA 4.132 4.132 4.247 -0.115 RESID 52 (K): C 175.538 175.538 176.519 -0.981 RESID 52 (K): CA 57.089 57.089 57.397 -0.308 RESID 52 (K): H 7.677 7.677 7.851 -0.174 RESID 53 (Y): N 124.836 124.836 118.278 6.558 RESID 53 (Y): HA 4.770 4.770 4.627 0.143 RESID 53 (Y): C 175.498 175.498 176.061 -0.563 RESID 53 (Y): CA 53.507 53.507 56.328 -2.821 RESID 53 (Y): H 8.490 8.490 7.848 0.642 RESID 54 (H): N 128.974 128.974 125.113 3.861 RESID 54 (H): HA 4.756 4.756 4.565 0.191 RESID 54 (H): C 174.123 174.123 173.328 0.795 RESID 54 (H): CA 53.734 53.734 58.932 -5.198 RESID 54 (H): H 8.622 8.622 8.791 -0.169 RESID 56 (E): C 178.356 178.356 178.050 0.306 RESID 56 (E): CA 60.597 60.597 57.556 3.041 RESID 57 (M): N 113.971 113.971 119.286 -5.315 RESID 57 (M): HA 4.433 4.433 4.483 -0.050 RESID 57 (M): C 180.454 180.454 177.742 2.712 RESID 57 (M): CA 55.453 55.453 58.519 -3.066 RESID 57 (M): H 6.807 6.807 7.948 -1.141 RESID 58 (R): N 123.367 123.367 119.003 4.364 RESID 58 (R): HA 3.764 3.764 4.135 -0.371 RESID 58 (R): C 179.588 179.588 177.698 1.890 RESID 58 (R): CA 58.505 58.505 58.612 -0.107 RESID 58 (R): H 7.658 7.658 7.805 -0.147 RESID 59 (F): N 121.256 121.256 121.044 0.212 RESID 59 (F): HA 3.558 3.558 4.277 -0.719 RESID 59 (F): C 175.915 175.915 175.275 0.640 RESID 59 (F): CA 61.355 61.355 58.888 2.467 RESID 59 (F): H 8.925 8.925 7.596 1.329 RESID 60 (L): N 118.280 118.280 119.275 -0.995 RESID 60 (L): HA 3.472 3.472 3.947 -0.475 RESID 60 (L): C 179.572 179.572 178.075 1.497 RESID 60 (L): CA 57.365 57.365 57.331 0.034 RESID 60 (L): H 7.587 7.587 7.546 0.041 RESID 61 (S): N 115.099 115.099 116.242 -1.143 RESID 61 (S): HA 4.053 4.053 4.002 0.051 RESID 61 (S): C 176.822 176.822 176.126 0.696 RESID 61 (S): CA 60.923 60.923 62.295 -1.373 RESID 61 (S): H 7.479 7.479 7.583 -0.104 RESID 62 (L): N 123.881 123.881 118.533 5.348 RESID 62 (L): HA 3.394 3.394 3.832 -0.438 RESID 62 (L): C 177.319 177.319 176.853 0.466 RESID 62 (L): CA 56.877 56.877 57.281 -0.404 RESID 62 (L): H 7.302 7.302 7.491 -0.189 RESID 63 (V): N 115.745 115.745 117.630 -1.885 RESID 63 (V): HA 2.679 2.679 1.540 1.139 RESID 63 (V): C 178.913 178.913 178.225 0.688 RESID 63 (V): CA 64.567 64.567 64.730 -0.163 RESID 63 (V): H 7.039 7.039 6.847 0.192 RESID 64 (S): N 114.324 114.324 115.256 -0.932 RESID 64 (S): C 176.376 176.376 175.230 1.146 RESID 64 (S): CA 60.925 60.925 61.111 -0.187 RESID 64 (S): H 7.205 7.205 7.953 -0.748 RESID 65 (K): N 121.823 121.823 118.653 3.170 RESID 65 (K): HA 4.075 4.075 4.133 -0.058 RESID 65 (K): C 178.346 178.346 177.123 1.223 RESID 65 (K): CA 57.294 57.294 57.575 -0.281 RESID 65 (K): H 7.294 7.294 7.312 -0.018 RESID 66 (W): N 120.291 120.291 119.822 0.469 RESID 66 (W): HA 4.474 4.474 4.564 -0.090 RESID 66 (W): CA 56.009 56.009 57.326 -1.317 RESID 66 (W): H 7.834 7.834 7.164 0.670 RESID 69 (H): C 176.475 176.475 174.575 1.900 RESID 69 (H): CA 56.029 56.029 56.064 -0.035 RESID 70 (R): N 121.733 121.733 123.084 -1.351 RESID 70 (R): HA 3.497 3.497 4.121 -0.624 RESID 70 (R): C 175.806 175.806 176.838 -1.032 RESID 70 (R): CA 57.342 57.342 57.957 -0.615 RESID 70 (R): H 8.527 8.527 8.401 0.126 RESID 71 (D): N 116.800 116.800 116.292 0.508 RESID 71 (D): C 175.213 175.213 176.012 -0.799 RESID 71 (D): CA 53.027 53.027 55.583 -2.556 RESID 71 (D): H 8.599 8.599 8.471 0.128 RESID 72 (Q): N 119.761 119.761 117.519 2.242 RESID 72 (Q): HA 4.522 4.522 4.334 0.188 RESID 72 (Q): C 172.972 172.972 175.255 -2.283 RESID 72 (Q): CA 53.807 53.807 56.207 -2.400 RESID 72 (Q): H 7.629 7.629 8.243 -0.614 RESID 73 (E): N 117.994 117.994 117.244 0.750 RESID 73 (E): C 176.011 176.011 175.674 0.337 RESID 73 (E): CA 54.896 54.896 55.044 -0.148 RESID 73 (E): H 7.984 7.984 8.480 -0.496 RESID 74 (Y): N 120.098 120.098 121.341 -1.243 RESID 74 (Y): HA 5.123 5.123 4.924 0.199 RESID 74 (Y): C 174.675 174.675 173.766 0.909 RESID 74 (Y): CA 56.742 56.742 57.471 -0.729 RESID 74 (Y): H 8.860 8.860 9.046 -0.186 RESID 75 (E): N 123.539 123.539 123.519 0.020 RESID 75 (E): HA 4.893 4.893 5.114 -0.221 RESID 75 (E): C 175.614 175.614 174.773 0.841 RESID 75 (E): CA 54.571 54.571 54.129 0.442 RESID 75 (E): H 9.321 9.321 8.503 0.818 RESID 76 (V): N 128.647 128.647 127.574 1.073 RESID 76 (V): HA 5.186 5.186 5.308 -0.122 RESID 76 (V): C 175.004 175.004 175.203 -0.199 RESID 76 (V): CA 60.376 60.376 60.772 -0.396 RESID 76 (V): H 9.399 9.399 8.952 0.447 RESID 77 (T): N 126.297 126.297 123.731 2.566 RESID 77 (T): HA 5.223 5.223 4.779 0.444 RESID 77 (T): C 173.353 173.353 173.603 -0.250 RESID 77 (T): CA 61.442 61.442 62.990 -1.548 RESID 77 (T): H 9.597 9.597 8.652 0.945 RESID 78 (W): N 125.914 125.914 128.932 -3.018 RESID 78 (W): HA 5.670 5.670 5.133 0.537 RESID 78 (W): C 174.723 174.723 174.393 0.330 RESID 78 (W): CA 48.205 48.205 55.159 -6.954 RESID 78 (W): H 9.173 9.173 9.398 -0.225 RESID 79 (Y): N 120.962 120.962 126.174 -5.212 RESID 79 (Y): HA 5.317 5.317 4.594 0.723 RESID 79 (Y): CA 56.699 56.699 57.499 -0.800 RESID 79 (Y): H 9.322 9.322 9.373 -0.051 RESID 80 (I): N 125.201 125.201 126.064 -0.863 RESID 80 (I): HA 5.929 5.929 4.198 1.731 RESID 80 (I): CA 43.836 43.836 59.841 -16.005 RESID 80 (I): H 9.634 9.634 7.808 1.826 RESID 86 (T): HA 3.629 3.629 3.792 -0.163 RESID 86 (T): C 175.273 175.273 175.974 -0.701 RESID 86 (T): CA 60.845 60.845 65.626 -4.781 RESID 87 (K): N 121.904 121.904 121.665 0.239 RESID 87 (K): HA 3.943 3.943 4.289 -0.346 RESID 87 (K): C 178.969 178.969 178.401 0.568 RESID 87 (K): CA 59.326 59.326 58.965 0.361 RESID 87 (K): H 7.728 7.728 8.304 -0.576 RESID 88 (C): N 121.877 121.877 119.566 2.311 RESID 88 (C): HA 3.934 3.934 4.517 -0.583 RESID 88 (C): C 178.168 178.168 177.066 1.102 RESID 88 (C): CA 65.201 65.201 62.188 3.013 RESID 88 (C): H 8.717 8.717 8.135 0.582 RESID 89 (A): N 120.872 120.872 123.332 -2.460 RESID 89 (A): HA 3.889 3.889 4.065 -0.176 RESID 89 (A): C 179.782 179.782 179.191 0.591 RESID 89 (A): CA 55.300 55.300 55.058 0.242 RESID 89 (A): H 9.009 9.009 8.038 0.971 RESID 90 (R): N 117.797 117.797 117.403 0.394 RESID 90 (R): HA 3.985 3.985 4.060 -0.075 RESID 90 (R): C 179.333 179.333 178.563 0.770 RESID 90 (R): CA 59.353 59.353 58.943 0.410 RESID 90 (R): H 7.912 7.912 7.535 0.377 RESID 91 (D): N 121.892 121.892 119.933 1.959 RESID 91 (D): HA 4.475 4.475 4.394 0.081 RESID 91 (D): C 180.593 180.593 178.203 2.390 RESID 91 (D): CA 57.329 57.329 57.297 0.032 RESID 91 (D): H 8.413 8.413 8.026 0.387 RESID 92 (M): N 121.165 121.165 118.915 2.250 RESID 92 (M): HA 4.453 4.453 4.335 0.118 RESID 92 (M): C 177.594 177.594 177.645 -0.051 RESID 92 (M): CA 56.255 56.255 60.028 -3.773 RESID 92 (M): H 8.986 8.986 7.646 1.340 RESID 93 (A): N 124.315 124.315 119.732 4.583 RESID 93 (A): HA 3.818 3.818 3.981 -0.163 RESID 93 (A): C 179.351 179.351 179.557 -0.206 RESID 93 (A): CA 55.459 55.459 54.959 0.499 RESID 93 (A): H 8.090 8.090 8.343 -0.253 RESID 94 (T): N 115.375 115.375 115.946 -0.571 RESID 94 (T): HA 3.854 3.854 4.095 -0.241 RESID 94 (T): C 175.971 175.971 176.351 -0.380 RESID 94 (T): CA 66.140 66.140 67.014 -0.874 RESID 94 (T): H 7.908 7.908 7.640 0.268 RESID 95 (F): N 121.559 121.559 123.185 -1.626 RESID 95 (F): HA 4.189 4.189 4.683 -0.494 RESID 95 (F): C 178.456 178.456 177.021 1.435 RESID 95 (F): CA 61.307 61.307 60.816 0.492 RESID 95 (F): H 7.845 7.845 8.121 -0.276 RESID 96 (L): N 120.614 120.614 119.823 0.791 RESID 96 (L): HA 3.751 3.751 3.584 0.167 RESID 96 (L): C 179.846 179.846 178.605 1.241 RESID 96 (L): CA 57.121 57.121 57.499 -0.378 RESID 96 (L): H 8.493 8.493 8.483 0.010 RESID 97 (Q): N 118.135 118.135 118.090 0.045 RESID 97 (Q): HA 4.072 4.072 4.063 0.009 RESID 97 (Q): C 177.940 177.940 177.948 -0.008 RESID 97 (Q): CA 57.989 57.989 58.650 -0.661 RESID 97 (Q): H 7.971 7.971 8.067 -0.096 RESID 98 (E): N 115.676 115.676 117.747 -2.071 RESID 98 (E): HA 4.222 4.222 4.173 0.049 RESID 98 (E): C 176.364 176.364 177.547 -1.183 RESID 98 (E): CA 56.465 56.465 57.680 -1.215 RESID 98 (E): H 7.473 7.473 7.914 -0.441 RESID 99 (N): N 121.312 121.312 117.485 3.827 RESID 99 (N): HA 4.986 4.986 4.703 0.283 RESID 99 (N): C 174.155 174.155 176.823 -2.668 RESID 99 (N): CA 51.958 51.958 54.698 -2.740 RESID 99 (N): H 7.520 7.520 7.567 -0.047 RESID 100 (T): N 111.032 111.032 112.806 -1.774 RESID 100 (T): HA 4.438 4.438 3.894 0.544 RESID 100 (T): C 174.600 174.600 174.901 -0.301 RESID 100 (T): CA 63.613 63.613 65.693 -2.080 RESID 100 (T): H 7.985 7.985 8.350 -0.365 RESID 101 (H): C 173.419 173.419 174.476 -1.057 RESID 101 (H): CA 56.546 56.546 57.819 -1.273 RESID 102 (V): N 123.373 123.373 118.941 4.432 RESID 102 (V): HA 4.643 4.643 5.226 -0.583 RESID 102 (V): C 174.248 174.248 175.566 -1.318 RESID 102 (V): CA 61.015 61.015 59.251 1.764 RESID 102 (V): H 7.561 7.561 7.568 -0.007 RESID 103 (T): N 119.261 119.261 120.594 -1.333 RESID 103 (T): HA 4.702 4.702 4.676 0.026 RESID 103 (T): C 173.198 173.198 173.740 -0.542 RESID 103 (T): CA 59.956 59.956 60.283 -0.327 RESID 103 (T): H 8.370 8.370 8.975 -0.605 RESID 104 (L): N 128.085 128.085 124.681 3.404 RESID 104 (L): HA 5.123 5.123 4.860 0.263 RESID 104 (L): C 175.009 175.009 175.681 -0.672 RESID 104 (L): CA 53.231 53.231 53.764 -0.533 RESID 104 (L): H 9.373 9.373 8.068 1.305 RESID 105 (T): N 126.064 126.064 120.232 5.832 RESID 105 (T): HA 4.560 4.560 4.890 -0.330 RESID 105 (T): C 171.873 171.873 174.342 -2.469 RESID 105 (T): CA 61.546 61.546 61.483 0.063 RESID 105 (T): H 8.561 8.561 9.064 -0.503 RESID 106 (I): N 125.679 125.679 125.252 0.427 RESID 106 (I): HA 4.207 4.207 4.696 -0.489 RESID 106 (I): C 172.536 172.536 174.870 -2.334 RESID 106 (I): CA 59.887 59.887 62.192 -2.305 RESID 106 (I): H 9.190 9.190 8.303 0.887 RESID 107 (F): N 126.337 126.337 125.358 0.979 RESID 107 (F): HA 5.256 5.256 5.710 -0.454 RESID 107 (F): C 175.694 175.694 175.474 0.220 RESID 107 (F): CA 56.342 56.342 55.541 0.801 RESID 107 (F): H 9.135 9.135 9.164 -0.029 RESID 108 (V): N 118.789 118.789 121.565 -2.776 RESID 108 (V): HA 5.020 5.020 4.515 0.505 RESID 108 (V): C 176.539 176.539 174.752 1.787 RESID 108 (V): CA 58.498 58.498 60.711 -2.213 RESID 108 (V): H 8.936 8.936 8.277 0.659 RESID 109 (A): N 129.108 129.108 128.080 1.028 RESID 109 (A): HA 4.524 4.524 4.701 -0.177 RESID 109 (A): C 175.933 175.933 178.040 -2.107 RESID 109 (A): CA 55.038 55.038 52.280 2.758 RESID 109 (A): H 8.509 8.509 8.442 0.067 RESID 110 (R): N 110.165 110.165 118.287 -8.122 RESID 110 (R): HA 4.505 4.505 3.631 0.874 RESID 110 (R): C 175.120 175.120 176.198 -1.078 RESID 110 (R): CA 54.555 54.555 58.068 -3.513 RESID 110 (R): H 6.677 6.677 7.640 -0.963 RESID 111 (L): N 119.767 119.767 118.142 1.625 RESID 111 (L): HA 4.515 4.515 3.997 0.518 RESID 111 (L): CA 53.198 53.198 55.254 -2.056 RESID 111 (L): H 7.031 7.031 8.071 -1.040 RESID 117 (P): C 178.666 178.666 177.770 0.896 RESID 117 (P): CA 64.996 64.996 64.615 0.381 RESID 118 (D): N 118.659 118.659 117.757 0.902 RESID 118 (D): HA 4.434 4.434 4.647 -0.213 RESID 118 (D): C 178.263 178.263 177.857 0.406 RESID 118 (D): CA 56.740 56.740 57.015 -0.275 RESID 118 (D): H 8.215 8.215 8.683 -0.468 RESID 119 (Y): N 122.818 122.818 119.880 2.938 RESID 119 (Y): HA 4.204 4.204 4.241 -0.037 RESID 119 (Y): C 177.538 177.538 177.314 0.224 RESID 119 (Y): CA 60.942 60.942 61.582 -0.640 RESID 119 (Y): H 7.994 7.994 7.460 0.534 RESID 120 (Q): N 117.143 117.143 118.407 -1.264 RESID 120 (Q): HA 3.508 3.508 4.011 -0.503 RESID 120 (Q): C 177.702 177.702 178.414 -0.712 RESID 120 (Q): CA 58.986 58.986 59.173 -0.187 RESID 120 (Q): H 7.898 7.898 7.861 0.037 RESID 121 (E): N 117.707 117.707 118.247 -0.540 RESID 121 (E): HA 3.891 3.891 4.033 -0.142 RESID 121 (E): C 178.815 178.815 178.656 0.159 RESID 121 (E): CA 58.603 58.603 58.962 -0.358 RESID 121 (E): H 7.829 7.829 7.817 0.012 RESID 122 (A): N 123.710 123.710 122.548 1.162 RESID 122 (A): HA 3.900 3.900 4.041 -0.141 RESID 122 (A): C 180.296 180.296 179.690 0.606 RESID 122 (A): CA 54.949 54.949 54.712 0.237 RESID 122 (A): H 7.881 7.881 7.597 0.284 RESID 123 (L): N 119.307 119.307 118.160 1.147 RESID 123 (L): HA 3.791 3.791 3.904 -0.113 RESID 123 (L): C 179.075 179.075 179.099 -0.024 RESID 123 (L): CA 57.537 57.537 57.629 -0.092 RESID 123 (L): H 8.073 8.073 7.870 0.203 RESID 124 (R): N 118.146 118.146 117.517 0.629 RESID 124 (R): HA 3.832 3.832 3.912 -0.080 RESID 124 (R): C 179.745 179.745 178.204 1.541 RESID 124 (R): CA 60.155 60.155 59.473 0.682 RESID 124 (R): H 8.074 8.074 7.880 0.194 RESID 125 (S): N 117.399 117.399 116.242 1.157 RESID 125 (S): HA 4.151 4.151 4.207 -0.056 RESID 125 (S): C 176.389 176.389 176.469 -0.080 RESID 125 (S): CA 54.752 54.752 61.419 -6.667 RESID 125 (S): H 8.471 8.471 7.813 0.658 RESID 126 (L): N 125.924 125.924 123.286 2.638 RESID 126 (L): HA 3.970 3.970 4.005 -0.035 RESID 126 (L): C 177.721 177.721 178.926 -1.205 RESID 126 (L): CA 57.423 57.423 58.242 -0.819 RESID 126 (L): H 7.621 7.621 7.451 0.170 RESID 127 (A): N 122.932 122.932 119.907 3.025 RESID 127 (A): HA 4.676 4.676 4.346 0.330 RESID 127 (A): C 182.614 182.614 180.024 2.590 RESID 127 (A): CA 53.974 53.974 54.408 -0.434 RESID 127 (A): H 7.973 7.973 7.767 0.206 RESID 128 (Q): N 120.408 120.408 119.049 1.359 RESID 128 (Q): HA 4.029 4.029 4.092 -0.063 RESID 128 (Q): C 177.613 177.613 176.911 0.702 RESID 128 (Q): CA 58.051 58.051 57.987 0.064 RESID 128 (Q): H 8.690 8.690 8.103 0.587 RESID 129 (A): N 120.391 120.391 119.929 0.462 RESID 129 (A): HA 4.283 4.283 4.322 -0.039 RESID 129 (A): C 177.019 177.019 177.124 -0.105 RESID 129 (A): CA 52.171 52.171 52.324 -0.153 RESID 129 (A): H 7.542 7.542 7.455 0.087 RESID 130 (G): N 104.533 104.533 103.626 0.907 RESID 130 (G): C 175.291 175.291 172.811 2.480 RESID 130 (G): CA 44.275 44.275 44.558 -0.283 RESID 130 (G): H 7.760 7.760 7.504 0.256 RESID 131 (A): N 124.759 124.759 121.751 3.008 RESID 131 (A): HA 4.587 4.587 5.345 -0.758 RESID 131 (A): C 177.045 177.045 175.956 1.089 RESID 131 (A): CA 51.614 51.614 50.134 1.480 RESID 131 (A): H 7.543 7.543 7.363 0.180 RESID 132 (T): N 120.565 120.565 116.395 4.170 RESID 132 (T): HA 4.293 4.293 4.629 -0.336 RESID 132 (T): C 172.940 172.940 173.132 -0.192 RESID 132 (T): CA 62.285 62.285 61.864 0.421 RESID 132 (T): H 7.983 7.983 8.788 -0.805 RESID 133 (I): N 128.874 128.874 127.575 1.299 RESID 133 (I): HA 4.705 4.705 4.685 0.020 RESID 133 (I): C 173.707 173.707 174.941 -1.234 RESID 133 (I): CA 59.898 59.898 60.367 -0.469 RESID 133 (I): H 8.641 8.641 8.588 0.053 RESID 134 (K): N 125.904 125.904 126.811 -0.907 RESID 134 (K): HA 4.490 4.490 4.624 -0.134 RESID 134 (K): C 174.736 174.736 174.639 0.097 RESID 134 (K): CA 53.906 53.906 53.587 0.319 RESID 134 (K): H 8.878 8.878 8.397 0.481 RESID 135 (I): N 121.444 121.444 122.702 -1.258 RESID 135 (I): HA 4.644 4.644 4.358 0.286 RESID 135 (I): C 177.563 177.563 177.544 0.019 RESID 135 (I): CA 56.834 56.834 60.242 -3.408 RESID 135 (I): H 8.601 8.601 8.509 0.092 RESID 136 (M): N 124.557 124.557 123.108 1.449 RESID 136 (M): HA 3.741 3.741 4.576 -0.835 RESID 136 (M): C 174.070 174.070 174.146 -0.076 RESID 136 (M): CA 58.298 58.298 57.046 1.252 RESID 136 (M): H 8.550 8.550 7.969 0.581 RESID 137 (N): N 126.678 126.678 119.705 6.973 RESID 137 (N): HA 5.008 5.008 5.102 -0.094 RESID 137 (N): C 174.733 174.733 176.217 -1.484 RESID 137 (N): CA 50.894 50.894 51.983 -1.089 RESID 137 (N): H 9.480 9.480 7.980 1.500 RESID 138 (Y): N 123.587 123.587 124.008 -0.421 RESID 138 (Y): HA 3.841 3.841 4.541 -0.700 RESID 138 (Y): C 176.154 176.154 176.745 -0.591 RESID 138 (Y): CA 63.811 63.811 61.778 2.033 RESID 138 (Y): H 9.914 9.914 9.128 0.786 RESID 139 (D): N 116.024 116.024 117.811 -1.787 RESID 139 (D): HA 4.116 4.116 4.166 -0.050 RESID 139 (D): C 179.067 179.067 177.871 1.196 RESID 139 (D): CA 57.491 57.491 57.357 0.134 RESID 139 (D): H 8.976 8.976 8.814 0.162 RESID 140 (E): N 118.087 118.087 120.642 -2.555 RESID 140 (E): HA 3.826 3.826 3.855 -0.029 RESID 140 (E): C 178.692 178.692 178.246 0.446 RESID 140 (E): CA 60.600 60.600 58.542 2.058 RESID 140 (E): H 7.540 7.540 8.353 -0.813 RESID 141 (F): N 119.608 119.608 120.418 -0.810 RESID 141 (F): HA 3.788 3.788 4.597 -0.809 RESID 141 (F): C 176.881 176.881 178.328 -1.447 RESID 141 (F): CA 62.703 62.703 62.202 0.501 RESID 141 (F): H 8.032 8.032 7.618 0.414 RESID 142 (Q): N 118.759 118.759 119.941 -1.182 RESID 142 (Q): HA 4.021 4.021 4.079 -0.058 RESID 142 (Q): C 177.945 177.945 178.114 -0.169 RESID 142 (Q): CA 58.779 58.779 59.253 -0.474 RESID 142 (Q): H 8.223 8.223 8.534 -0.311 RESID 143 (H): N 120.774 120.774 119.994 0.780 RESID 143 (H): HA 3.978 3.978 4.458 -0.480 RESID 143 (H): C 177.147 177.147 177.511 -0.364 RESID 143 (H): CA 59.367 59.367 59.195 0.172 RESID 143 (H): H 7.924 7.924 7.479 0.445 RESID 144 (C): N 117.600 117.600 119.111 -1.511 RESID 144 (C): HA 3.838 3.838 4.032 -0.194 RESID 144 (C): C 176.233 176.233 176.477 -0.244 RESID 144 (C): CA 62.852 62.852 64.043 -1.191 RESID 144 (C): H 7.892 7.892 8.608 -0.716 RESID 145 (W): N 120.806 120.806 122.634 -1.828 RESID 145 (W): HA 3.269 3.269 4.084 -0.815 RESID 145 (W): C 177.085 177.085 176.945 0.140 RESID 145 (W): CA 59.453 59.453 60.505 -1.052 RESID 145 (W): H 8.201 8.201 9.154 -0.953 RESID 146 (S): N 111.555 111.555 113.292 -1.737 RESID 146 (S): C 176.199 176.199 176.730 -0.531 RESID 146 (S): CA 60.827 60.827 61.153 -0.326 RESID 146 (S): H 8.032 8.032 7.815 0.217 RESID 147 (K): N 115.563 115.563 122.487 -6.924 RESID 147 (K): HA 3.974 3.974 4.344 -0.370 RESID 147 (K): C 177.448 177.448 178.206 -0.758 RESID 147 (K): CA 55.464 55.464 57.547 -2.083 RESID 147 (K): H 7.684 7.684 7.388 0.296 RESID 148 (F): N 113.648 113.648 117.879 -4.231 RESID 148 (F): HA 4.477 4.477 4.469 0.008 RESID 148 (F): C 174.293 174.293 175.110 -0.817 RESID 148 (F): CA 58.180 58.180 56.648 1.532 RESID 148 (F): H 8.134 8.134 8.492 -0.358 RESID 149 (V): N 119.139 119.139 117.318 1.821 RESID 149 (V): HA 4.109 4.109 3.881 0.228 RESID 149 (V): C 175.690 175.690 174.681 1.009 RESID 149 (V): CA 60.309 60.309 60.642 -0.333 RESID 149 (V): H 6.787 6.787 7.183 -0.396 RESID 150 (Y): N 129.042 129.042 121.640 7.402 RESID 150 (Y): HA 4.564 4.564 4.179 0.385 RESID 150 (Y): C 173.826 173.826 177.528 -3.702 RESID 150 (Y): CA 55.580 55.580 61.010 -5.430 RESID 150 (Y): H 8.552 8.552 8.240 0.312 RESID 151 (S): N 119.931 119.931 114.301 5.630 RESID 151 (S): HA 4.585 4.585 4.188 0.397 RESID 151 (S): C 176.209 176.209 174.674 1.535 RESID 151 (S): CA 57.497 57.497 60.016 -2.519 RESID 151 (S): H 7.787 7.787 7.857 -0.070 RESID 152 (Q): N 120.381 120.381 118.873 1.508 RESID 152 (Q): HA 3.715 3.715 4.133 -0.418 RESID 152 (Q): C 175.787 175.787 175.655 0.132 RESID 152 (Q): CA 56.476 56.476 56.795 -0.319 RESID 152 (Q): H 8.386 8.386 8.158 0.228 RESID 153 (G): N 106.086 106.086 108.052 -1.966 RESID 153 (G): C 174.309 174.309 173.875 0.434 RESID 153 (G): CA 44.902 44.902 44.812 0.090 RESID 153 (G): H 8.047 8.047 8.521 -0.474 RESID 154 (A): N 125.790 125.790 123.276 2.514 RESID 154 (A): HA 4.582 4.582 4.684 -0.102 RESID 154 (A): C 176.022 176.022 176.073 -0.051 RESID 154 (A): CA 49.894 49.894 50.355 -0.461 RESID 154 (A): H 7.562 7.562 7.942 -0.380 RESID 155 (P): C 175.578 175.578 175.222 0.356 RESID 155 (P): CA 61.661 61.661 62.463 -0.802 RESID 156 (F): N 121.116 121.116 123.418 -2.302 RESID 156 (F): HA 2.346 2.346 4.090 -1.744 RESID 156 (F): C 174.254 174.254 173.880 0.374 RESID 156 (F): CA 56.414 56.414 57.273 -0.859 RESID 156 (F): H 8.288 8.288 8.125 0.163 RESID 157 (Q): N 129.600 129.600 126.852 2.748 RESID 157 (Q): HA 4.306 4.306 4.647 -0.341 RESID 157 (Q): C 171.628 171.628 173.587 -1.959 RESID 157 (Q): CA 50.515 50.515 52.165 -1.650 RESID 157 (Q): H 7.205 7.205 7.923 -0.718 RESID 158 (P): C 175.224 175.224 175.506 -0.282 RESID 158 (P): CA 61.723 61.723 62.653 -0.930 RESID 159 (W): N 117.795 117.795 124.164 -6.369 RESID 159 (W): HA 4.698 4.698 4.828 -0.130 RESID 159 (W): C 175.906 175.906 176.828 -0.922 RESID 159 (W): CA 54.528 54.528 56.934 -2.406 RESID 159 (W): H 5.628 5.628 7.264 -1.636 RESID 160 (D): N 122.363 122.363 122.742 -0.379 RESID 160 (D): HA 4.323 4.323 4.659 -0.336 RESID 160 (D): C 177.598 177.598 176.431 1.167 RESID 160 (D): CA 55.395 55.395 54.487 0.908 RESID 160 (D): H 8.766 8.766 8.620 0.146 RESID 161 (G): N 111.982 111.982 107.062 4.920 RESID 161 (G): C 173.833 173.833 174.793 -0.960 RESID 161 (G): CA 45.382 45.382 45.057 0.325 RESID 161 (G): H 8.887 8.887 7.887 1.000 RESID 162 (L): N 121.971 121.971 121.597 0.374 RESID 162 (L): HA 4.272 4.272 4.228 0.044 RESID 162 (L): C 179.345 179.345 177.595 1.750 RESID 162 (L): CA 60.554 60.554 58.058 2.496 RESID 162 (L): H 7.078 7.078 8.249 -1.171 RESID 163 (D): N 118.366 118.366 118.379 -0.013 RESID 163 (D): HA 4.459 4.459 4.453 0.006 RESID 163 (D): C 178.182 178.182 178.355 -0.173 RESID 163 (D): CA 57.108 57.108 57.647 -0.539 RESID 163 (D): H 8.679 8.679 8.542 0.137 RESID 164 (E): N 121.998 121.998 118.233 3.765 RESID 164 (E): HA 3.935 3.935 4.092 -0.157 RESID 164 (E): C 180.355 180.355 178.929 1.426 RESID 164 (E): CA 59.614 59.614 59.358 0.256 RESID 164 (E): H 8.374 8.374 8.627 -0.253 RESID 165 (H): N 120.268 120.268 118.793 1.475 RESID 165 (H): HA 4.602 4.602 4.538 0.064 RESID 165 (H): C 178.924 178.924 177.851 1.073 RESID 165 (H): CA 59.393 59.393 59.281 0.113 RESID 165 (H): H 8.707 8.707 8.437 0.270 RESID 166 (S): N 118.252 118.252 116.390 1.862 RESID 166 (S): HA 4.400 4.400 4.351 0.049 RESID 166 (S): C 177.421 177.421 176.218 1.203 RESID 166 (S): CA 63.202 63.202 63.033 0.169 RESID 166 (S): H 8.649 8.649 8.613 0.036 RESID 167 (Q): N 121.647 121.647 119.700 1.947 RESID 167 (Q): HA 4.176 4.176 4.187 -0.011 RESID 167 (Q): C 179.643 179.643 177.663 1.980 RESID 167 (Q): CA 58.782 58.782 58.380 0.402 RESID 167 (Q): H 8.645 8.645 8.194 0.451 RESID 168 (A): N 124.242 124.242 123.305 0.937 RESID 168 (A): HA 4.249 4.249 4.120 0.129 RESID 168 (A): C 181.949 181.949 179.594 2.355 RESID 168 (A): CA 54.880 54.880 54.734 0.145 RESID 168 (A): H 8.092 8.092 7.662 0.430 RESID 169 (L): N 120.509 120.509 118.538 1.971 RESID 169 (L): HA 4.087 4.087 4.078 0.009 RESID 169 (L): C 179.159 179.159 178.937 0.222 RESID 169 (L): CA 57.603 57.603 57.228 0.375 RESID 169 (L): H 8.526 8.526 8.046 0.480 RESID 170 (S): N 117.410 117.410 115.086 2.324 RESID 170 (S): HA 4.128 4.128 4.153 -0.025 RESID 170 (S): C 178.370 178.370 177.034 1.336 RESID 170 (S): CA 62.240 62.240 62.356 -0.116 RESID 170 (S): H 8.853 8.853 7.922 0.931 RESID 171 (G): N 111.058 111.058 108.374 2.684 RESID 171 (G): C 176.376 176.376 176.027 0.349 RESID 171 (G): CA 46.673 46.673 46.818 -0.145 RESID 171 (G): H 8.175 8.175 7.950 0.225 RESID 172 (R): N 123.131 123.131 121.002 2.129 RESID 172 (R): HA 4.191 4.191 4.181 0.010 RESID 172 (R): C 178.807 178.807 178.588 0.219 RESID 172 (R): CA 58.189 58.189 56.857 1.332 RESID 172 (R): H 7.578 7.578 7.536 0.042 RESID 173 (L): N 120.594 120.594 120.663 -0.069 RESID 173 (L): HA 3.992 3.992 4.209 -0.217 RESID 173 (L): C 178.396 178.396 178.326 0.070 RESID 173 (L): CA 57.461 57.461 58.214 -0.753 RESID 173 (L): H 8.813 8.813 7.784 1.029 RESID 174 (G): N 105.456 105.456 106.302 -0.846 RESID 174 (G): C 176.170 176.170 176.044 0.126 RESID 174 (G): CA 46.641 46.641 46.688 -0.047 RESID 174 (G): H 8.221 8.221 7.767 0.454 RESID 175 (E): N 120.171 120.171 122.119 -1.948 RESID 175 (E): HA 4.080 4.080 4.093 -0.013 RESID 175 (E): C 179.100 179.100 178.879 0.221 RESID 175 (E): CA 58.450 58.450 58.574 -0.124 RESID 175 (E): H 7.478 7.478 7.639 -0.161 RESID 176 (I): N 119.642 119.642 119.676 -0.034 RESID 176 (I): HA 3.680 3.680 3.719 -0.039 RESID 176 (I): C 177.560 177.560 177.809 -0.249 RESID 176 (I): CA 64.476 64.476 65.375 -0.899 RESID 176 (I): H 7.755 7.755 7.740 0.015 RESID 177 (L): N 116.019 116.019 118.712 -2.693 RESID 177 (L): HA 4.091 4.091 4.274 -0.183 RESID 177 (L): C 177.520 177.520 177.564 -0.044 RESID 177 (L): CA 55.252 55.252 57.008 -1.756 RESID 177 (L): H 8.067 8.067 7.295 0.772 RESID 178 (R): N 118.755 118.755 117.966 0.789 RESID 178 (R): HA 4.139 4.139 4.113 0.026 RESID 178 (R): C 175.953 175.953 177.160 -1.207 RESID 178 (R): CA 56.683 56.683 57.846 -1.163 RESID 178 (R): H 7.566 7.566 7.400 0.166 RESID 179 (H): N 120.648 120.648 120.146 0.502 RESID 179 (H): HA 4.612 4.612 4.666 -0.054 RESID 179 (H): C 174.365 174.365 174.119 0.246 RESID 179 (H): CA 55.781 55.781 55.201 0.580 RESID 179 (H): H 8.140 8.140 8.333 -0.193 N HA C CA CB H RESID 3 (P): ----- ----- 3.104 3.709 ----- ----- RESID 4 (D): -5.257 -0.275 0.933 1.045 ----- -0.132 RESID 5 (T): 5.098 -0.270 1.659 0.742 ----- 0.334 RESID 6 (F): 1.731 0.256 0.057 0.334 ----- 0.157 RESID 7 (S): 1.908 ----- -0.730 0.569 ----- 0.353 RESID 8 (Y): -3.196 -0.305 0.084 -0.844 ----- 0.355 RESID 9 (N): 0.077 -0.715 -0.906 2.479 ----- -0.321 RESID 10 (F): -1.396 -0.784 -4.179 0.301 ----- 0.634 RESID 11 (N): -3.843 ----- -0.013 -0.846 ----- -1.597 RESID 12 (N): -0.182 -0.207 -0.953 -3.568 ----- -2.277 RESID 13 (R): 0.257 -0.595 0.664 1.802 ----- -0.066 RESID 14 (P): ----- ----- 0.694 0.289 ----- ----- RESID 15 (I): -2.937 0.475 -0.370 -2.834 ----- -0.285 RESID 16 (L): 7.610 -0.310 0.984 1.372 ----- 0.717 RESID 17 (S): -1.644 ----- 0.239 -0.793 ----- -0.622 RESID 18 (R): -4.392 -0.333 2.064 -0.451 ----- -0.048 RESID 21 (T): ----- 0.155 ----- ----- ----- ----- RESID 22 (V): ----- -0.411 ----- 1.211 ----- ----- RESID 24 (L): ----- -0.086 -1.347 0.097 ----- ----- RESID 25 (C): 2.835 -0.853 -1.039 -0.348 ----- 0.521 RESID 26 (Y): -6.110 0.429 -0.355 -0.105 ----- 0.646 RESID 27 (E): -3.382 ----- -0.862 -0.525 ----- 0.254 RESID 28 (V): -1.824 0.327 -1.565 -1.846 ----- 0.021 RESID 29 (K): -0.138 0.262 -0.339 -0.072 ----- -0.104 RESID 30 (T): 8.322 0.700 -0.717 1.017 ----- 0.767 RESID 31 (K): 5.091 -0.305 -0.442 -1.697 ----- -0.073 RESID 32 (G): 2.345 ----- -1.508 0.868 ----- -0.067 RESID 33 (P): ----- ----- -0.012 0.571 ----- ----- RESID 34 (S): -0.615 -0.100 -1.566 -0.640 ----- -0.078 RESID 35 (R): -3.336 0.137 -1.724 -3.077 ----- -0.450 RESID 37 (P): ----- ----- 0.280 0.109 ----- ----- RESID 38 (L): 3.940 -0.285 -1.416 0.566 ----- 0.294 RESID 39 (D): -0.444 -0.121 -0.202 -0.336 ----- -0.470 RESID 40 (A): 3.249 0.383 0.890 -1.362 ----- -0.140 RESID 41 (K): -0.088 0.206 1.180 0.732 ----- 0.034 RESID 42 (I): -1.910 0.587 -0.157 -0.870 ----- -0.101 RESID 43 (F): -2.574 0.084 -0.962 -0.398 ----- -0.206 RESID 44 (R): -1.789 0.221 -1.016 -0.824 ----- -0.388 RESID 45 (G): -1.342 ----- -2.116 0.452 ----- -0.393 RESID 46 (Q): -3.731 0.203 0.288 -1.251 ----- -0.139 RESID 47 (V): 1.176 -0.014 -2.391 -2.634 ----- 0.831 RESID 49 (S): ----- ----- -0.859 -1.876 ----- ----- RESID 50 (E): 2.916 ----- 0.420 -1.855 ----- 0.283 RESID 51 (D): 3.008 ----- -0.153 -0.802 ----- 0.109 RESID 52 (K): -8.466 -0.115 -0.981 -0.308 ----- -0.174 RESID 53 (Y): 6.558 0.143 -0.563 -2.821 ----- 0.642 RESID 54 (H): 3.861 0.191 0.795 -5.198 ----- -0.169 RESID 56 (E): ----- ----- 0.306 3.041 ----- ----- RESID 57 (M): -5.315 -0.050 2.712 -3.066 ----- -1.141 RESID 58 (R): 4.364 -0.371 1.890 -0.107 ----- -0.147 RESID 59 (F): 0.212 -0.719 0.640 2.467 ----- 1.329 RESID 60 (L): -0.995 -0.475 1.497 0.034 ----- 0.041 RESID 61 (S): -1.143 0.051 0.696 -1.373 ----- -0.104 RESID 62 (L): 5.348 -0.438 0.466 -0.404 ----- -0.189 RESID 63 (V): -1.885 1.139 0.688 -0.163 ----- 0.192 RESID 64 (S): -0.932 ----- 1.146 -0.187 ----- -0.748 RESID 65 (K): 3.170 -0.058 1.223 -0.281 ----- -0.018 RESID 66 (W): 0.469 -0.090 ----- -1.317 ----- 0.670 RESID 69 (H): ----- ----- 1.900 -0.035 ----- ----- RESID 70 (R): -1.351 -0.624 -1.032 -0.615 ----- 0.126 RESID 71 (D): 0.508 ----- -0.799 -2.556 ----- 0.128 RESID 72 (Q): 2.242 0.188 -2.283 -2.400 ----- -0.614 RESID 73 (E): 0.750 ----- 0.337 -0.148 ----- -0.496 RESID 74 (Y): -1.243 0.199 0.909 -0.729 ----- -0.186 RESID 75 (E): 0.020 -0.221 0.841 0.442 ----- 0.818 RESID 76 (V): 1.073 -0.122 -0.199 -0.396 ----- 0.447 RESID 77 (T): 2.566 0.444 -0.250 -1.548 ----- 0.945 RESID 78 (W): -3.018 0.537 0.330 -6.954 ----- -0.225 RESID 79 (Y): -5.212 0.723 ----- -0.800 ----- -0.051 RESID 80 (I): -0.863 1.731 ----- -16.005 ----- 1.826 RESID 86 (T): ----- -0.163 -0.701 -4.781 ----- ----- RESID 87 (K): 0.239 -0.346 0.568 0.361 ----- -0.576 RESID 88 (C): 2.311 -0.583 1.102 3.013 ----- 0.582 RESID 89 (A): -2.460 -0.176 0.591 0.242 ----- 0.971 RESID 90 (R): 0.394 -0.075 0.770 0.410 ----- 0.377 RESID 91 (D): 1.959 0.081 2.390 0.032 ----- 0.387 RESID 92 (M): 2.250 0.118 -0.051 -3.773 ----- 1.340 RESID 93 (A): 4.583 -0.163 -0.206 0.499 ----- -0.253 RESID 94 (T): -0.571 -0.241 -0.380 -0.874 ----- 0.268 RESID 95 (F): -1.626 -0.494 1.435 0.492 ----- -0.276 RESID 96 (L): 0.791 0.167 1.241 -0.378 ----- 0.010 RESID 97 (Q): 0.045 0.009 -0.008 -0.661 ----- -0.096 RESID 98 (E): -2.071 0.049 -1.183 -1.215 ----- -0.441 RESID 99 (N): 3.827 0.283 -2.668 -2.740 ----- -0.047 RESID 100 (T): -1.774 0.544 -0.301 -2.080 ----- -0.365 RESID 101 (H): ----- ----- -1.057 -1.273 ----- ----- RESID 102 (V): 4.432 -0.583 -1.318 1.764 ----- -0.007 RESID 103 (T): -1.333 0.026 -0.542 -0.327 ----- -0.605 RESID 104 (L): 3.404 0.263 -0.672 -0.533 ----- 1.305 RESID 105 (T): 5.832 -0.330 -2.469 0.063 ----- -0.503 RESID 106 (I): 0.427 -0.489 -2.334 -2.305 ----- 0.887 RESID 107 (F): 0.979 -0.454 0.220 0.801 ----- -0.029 RESID 108 (V): -2.776 0.505 1.787 -2.213 ----- 0.659 RESID 109 (A): 1.028 -0.177 -2.107 2.758 ----- 0.067 RESID 110 (R): -8.122 0.874 -1.078 -3.513 ----- -0.963 RESID 111 (L): 1.625 0.518 ----- -2.056 ----- -1.040 RESID 117 (P): ----- ----- 0.896 0.381 ----- ----- RESID 118 (D): 0.902 -0.213 0.406 -0.275 ----- -0.468 RESID 119 (Y): 2.938 -0.037 0.224 -0.640 ----- 0.534 RESID 120 (Q): -1.264 -0.503 -0.712 -0.187 ----- 0.037 RESID 121 (E): -0.540 -0.142 0.159 -0.358 ----- 0.012 RESID 122 (A): 1.162 -0.141 0.606 0.237 ----- 0.284 RESID 123 (L): 1.147 -0.113 -0.024 -0.092 ----- 0.203 RESID 124 (R): 0.629 -0.080 1.541 0.682 ----- 0.194 RESID 125 (S): 1.157 -0.056 -0.080 -6.667 ----- 0.658 RESID 126 (L): 2.638 -0.035 -1.205 -0.819 ----- 0.170 RESID 127 (A): 3.025 0.330 2.590 -0.434 ----- 0.206 RESID 128 (Q): 1.359 -0.063 0.702 0.064 ----- 0.587 RESID 129 (A): 0.462 -0.039 -0.105 -0.153 ----- 0.087 RESID 130 (G): 0.907 ----- 2.480 -0.283 ----- 0.256 RESID 131 (A): 3.008 -0.758 1.089 1.480 ----- 0.180 RESID 132 (T): 4.170 -0.336 -0.192 0.421 ----- -0.805 RESID 133 (I): 1.299 0.020 -1.234 -0.469 ----- 0.053 RESID 134 (K): -0.907 -0.134 0.097 0.319 ----- 0.481 RESID 135 (I): -1.258 0.286 0.019 -3.408 ----- 0.092 RESID 136 (M): 1.449 -0.835 -0.076 1.252 ----- 0.581 RESID 137 (N): 6.973 -0.094 -1.484 -1.089 ----- 1.500 RESID 138 (Y): -0.421 -0.700 -0.591 2.033 ----- 0.786 RESID 139 (D): -1.787 -0.050 1.196 0.134 ----- 0.162 RESID 140 (E): -2.555 -0.029 0.446 2.058 ----- -0.813 RESID 141 (F): -0.810 -0.809 -1.447 0.501 ----- 0.414 RESID 142 (Q): -1.182 -0.058 -0.169 -0.474 ----- -0.311 RESID 143 (H): 0.780 -0.480 -0.364 0.172 ----- 0.445 RESID 144 (C): -1.511 -0.194 -0.244 -1.191 ----- -0.716 RESID 145 (W): -1.828 -0.815 0.140 -1.052 ----- -0.953 RESID 146 (S): -1.737 ----- -0.531 -0.326 ----- 0.217 RESID 147 (K): -6.924 -0.370 -0.758 -2.083 ----- 0.296 RESID 148 (F): -4.231 0.008 -0.817 1.532 ----- -0.358 RESID 149 (V): 1.821 0.228 1.009 -0.333 ----- -0.396 RESID 150 (Y): 7.402 0.385 -3.702 -5.430 ----- 0.312 RESID 151 (S): 5.630 0.397 1.535 -2.519 ----- -0.070 RESID 152 (Q): 1.508 -0.418 0.132 -0.319 ----- 0.228 RESID 153 (G): -1.966 ----- 0.434 0.090 ----- -0.474 RESID 154 (A): 2.514 -0.102 -0.051 -0.461 ----- -0.380 RESID 155 (P): ----- ----- 0.356 -0.802 ----- ----- RESID 156 (F): -2.302 -1.744 0.374 -0.859 ----- 0.163 RESID 157 (Q): 2.748 -0.341 -1.959 -1.650 ----- -0.718 RESID 158 (P): ----- ----- -0.282 -0.930 ----- ----- RESID 159 (W): -6.369 -0.130 -0.922 -2.406 ----- -1.636 RESID 160 (D): -0.379 -0.336 1.167 0.908 ----- 0.146 RESID 161 (G): 4.920 ----- -0.960 0.325 ----- 1.000 RESID 162 (L): 0.374 0.044 1.750 2.496 ----- -1.171 RESID 163 (D): -0.013 0.006 -0.173 -0.539 ----- 0.137 RESID 164 (E): 3.765 -0.157 1.426 0.256 ----- -0.253 RESID 165 (H): 1.475 0.064 1.073 0.113 ----- 0.270 RESID 166 (S): 1.862 0.049 1.203 0.169 ----- 0.036 RESID 167 (Q): 1.947 -0.011 1.980 0.402 ----- 0.451 RESID 168 (A): 0.937 0.129 2.355 0.145 ----- 0.430 RESID 169 (L): 1.971 0.009 0.222 0.375 ----- 0.480 RESID 170 (S): 2.324 -0.025 1.336 -0.116 ----- 0.931 RESID 171 (G): 2.684 ----- 0.349 -0.145 ----- 0.225 RESID 172 (R): 2.129 0.010 0.219 1.332 ----- 0.042 RESID 173 (L): -0.069 -0.217 0.070 -0.753 ----- 1.029 RESID 174 (G): -0.846 ----- 0.126 -0.047 ----- 0.454 RESID 175 (E): -1.948 -0.013 0.221 -0.124 ----- -0.161 RESID 176 (I): -0.034 -0.039 -0.249 -0.899 ----- 0.015 RESID 177 (L): -2.693 -0.183 -0.044 -1.756 ----- 0.772 RESID 178 (R): 0.789 0.026 -1.207 -1.163 ----- 0.166 RESID 179 (H): 0.502 -0.054 0.246 0.580 ----- -0.193 DATA CS_STAT_INFO N RMS: 3.057 ppm Count: 145 Average Difference: -0.363 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 141 Average Difference: 0.048 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 154 Average Difference: -0.001 +/- 1.211 ppm DATA CS_STAT_INFO CA RMS: 2.132 ppm Count: 159 Average Difference: 0.594 +/- 2.054 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 145 Average Difference: -0.061 +/- 0.595 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.241 123.241 120.481 2.760 RESID 2 (D): C 174.657 174.657 173.929 0.728 RESID 2 (D): CA 52.100 52.100 52.601 -0.501 RESID 2 (D): H 8.114 8.114 7.876 0.238 RESID 3 (P): C 178.464 178.464 175.651 2.813 RESID 3 (P): CA 66.499 66.499 63.175 3.324 RESID 4 (D): N 118.258 118.258 124.131 -5.873 RESID 4 (D): HA 4.448 4.448 4.644 -0.196 RESID 4 (D): C 178.808 178.808 176.972 1.836 RESID 4 (D): CA 57.247 57.247 55.878 1.369 RESID 4 (D): H 8.509 8.509 8.916 -0.407 RESID 5 (T): N 119.780 119.780 114.757 5.023 RESID 5 (T): HA 3.859 3.859 4.416 -0.557 RESID 5 (T): C 177.699 177.699 175.784 1.915 RESID 5 (T): CA 66.182 66.182 65.076 1.105 RESID 5 (T): H 8.150 8.150 8.675 -0.525 RESID 6 (F): N 124.329 124.329 122.462 1.867 RESID 6 (F): HA 4.204 4.204 4.830 -0.626 RESID 6 (F): C 176.665 176.665 176.981 -0.316 RESID 6 (F): CA 61.800 61.800 61.241 0.559 RESID 6 (F): H 8.297 8.297 8.234 0.063 RESID 7 (S): N 116.185 116.185 113.922 2.263 RESID 7 (S): C 176.138 176.138 175.352 0.786 RESID 7 (S): CA 61.480 61.480 60.818 0.662 RESID 7 (S): H 8.752 8.752 8.653 0.099 RESID 8 (Y): N 118.689 118.689 120.726 -2.037 RESID 8 (Y): HA 4.047 4.047 4.447 -0.400 RESID 8 (Y): C 177.077 177.077 176.291 0.786 RESID 8 (Y): CA 60.282 60.282 60.197 0.085 RESID 8 (Y): H 7.967 7.967 7.751 0.216 RESID 9 (N): N 113.034 113.034 113.695 -0.661 RESID 9 (N): HA 4.230 4.230 4.790 -0.560 RESID 9 (N): C 175.101 175.101 175.086 0.015 RESID 9 (N): CA 56.087 56.087 53.561 2.526 RESID 9 (N): H 7.577 7.577 7.939 -0.362 RESID 10 (F): N 117.719 117.719 119.799 -2.080 RESID 10 (F): HA 3.876 3.876 4.365 -0.489 RESID 10 (F): C 171.880 171.880 174.686 -2.806 RESID 10 (F): CA 58.762 58.762 58.401 0.361 RESID 10 (F): H 8.655 8.655 7.788 0.867 RESID 11 (N): N 114.885 114.885 116.912 -2.027 RESID 11 (N): C 174.730 174.730 174.684 0.046 RESID 11 (N): CA 53.439 53.439 53.633 -0.194 RESID 11 (N): H 6.097 6.097 7.680 -1.583 RESID 12 (N): N 121.039 121.039 118.710 2.329 RESID 12 (N): HA 4.365 4.365 4.656 -0.291 RESID 12 (N): C 174.578 174.578 175.284 -0.706 RESID 12 (N): CA 51.417 51.417 54.156 -2.739 RESID 12 (N): H 6.688 6.688 9.114 -2.426 RESID 13 (R): N 119.646 119.646 118.907 0.739 RESID 13 (R): HA 3.588 3.588 4.303 -0.715 RESID 13 (R): C 175.049 175.049 175.961 -0.912 RESID 13 (R): CA 54.330 54.330 58.909 -4.579 RESID 13 (R): H 7.589 7.589 8.164 -0.575 RESID 14 (P): C 176.477 176.477 176.712 -0.235 RESID 14 (P): CA 63.180 63.180 63.148 0.032 RESID 15 (I): N 120.304 120.304 118.643 1.661 RESID 15 (I): HA 4.283 4.283 3.701 0.582 RESID 15 (I): C 175.956 175.956 174.332 1.624 RESID 15 (I): CA 60.026 60.026 60.880 -0.854 RESID 15 (I): H 7.827 7.827 8.182 -0.355 RESID 16 (L): N 124.585 124.585 124.768 -0.183 RESID 16 (L): HA 4.301 4.301 4.587 -0.286 RESID 16 (L): C 177.213 177.213 175.950 1.263 RESID 16 (L): CA 55.089 55.089 54.141 0.948 RESID 16 (L): H 8.283 8.283 7.653 0.630 RESID 17 (S): N 115.176 115.176 117.575 -2.399 RESID 17 (S): C 173.733 173.733 173.498 0.235 RESID 17 (S): CA 57.371 57.371 58.231 -0.860 RESID 17 (S): H 7.782 7.782 8.440 -0.658 RESID 18 (R): N 122.072 122.072 124.658 -2.586 RESID 18 (R): HA 4.204 4.204 4.599 -0.395 RESID 18 (R): C 176.524 176.524 174.977 1.547 RESID 18 (R): CA 55.944 55.944 54.651 1.293 RESID 18 (R): H 8.318 8.318 8.140 0.178 RESID 21 (T): HA 4.574 4.574 4.738 -0.164 RESID 22 (V): HA 4.030 4.030 4.436 -0.406 RESID 22 (V): CA 61.772 61.772 61.633 0.139 RESID 24 (L): HA 5.079 5.079 4.725 0.354 RESID 24 (L): C 174.326 174.326 175.214 -0.888 RESID 24 (L): CA 54.203 54.203 54.398 -0.195 RESID 25 (C): N 126.908 126.908 122.894 4.014 RESID 25 (C): HA 4.699 4.699 5.335 -0.636 RESID 25 (C): C 173.285 173.285 174.819 -1.534 RESID 25 (C): CA 57.086 57.086 59.152 -2.066 RESID 25 (C): H 9.325 9.325 8.335 0.990 RESID 26 (Y): N 120.745 120.745 124.100 -3.355 RESID 26 (Y): HA 6.300 6.300 5.954 0.346 RESID 26 (Y): C 173.449 173.449 174.012 -0.563 RESID 26 (Y): CA 54.582 54.582 54.377 0.205 RESID 26 (Y): H 9.039 9.039 8.245 0.794 RESID 27 (E): N 118.222 118.222 119.420 -1.198 RESID 27 (E): C 175.348 175.348 175.124 0.224 RESID 27 (E): CA 54.548 54.548 55.408 -0.860 RESID 27 (E): H 9.358 9.358 8.694 0.664 RESID 28 (V): N 124.182 124.182 123.173 1.009 RESID 28 (V): HA 4.914 4.914 4.873 0.041 RESID 28 (V): C 174.085 174.085 174.430 -0.345 RESID 28 (V): CA 61.231 61.231 61.770 -0.539 RESID 28 (V): H 9.479 9.479 9.249 0.230 RESID 29 (K): N 127.566 127.566 125.032 2.534 RESID 29 (K): HA 5.391 5.391 4.848 0.543 RESID 29 (K): C 175.631 175.631 175.096 0.535 RESID 29 (K): CA 54.136 54.136 54.151 -0.015 RESID 29 (K): H 9.151 9.151 8.801 0.350 RESID 30 (T): N 118.721 118.721 112.494 6.227 RESID 30 (T): HA 4.617 4.617 4.291 0.326 RESID 30 (T): C 173.948 173.948 174.639 -0.691 RESID 30 (T): CA 61.228 61.228 59.849 1.379 RESID 30 (T): H 8.615 8.615 7.914 0.701 RESID 31 (K): N 125.634 125.634 123.628 2.006 RESID 31 (K): HA 3.868 3.868 3.759 0.109 RESID 31 (K): C 176.799 176.799 176.409 0.390 RESID 31 (K): CA 56.250 56.250 59.193 -2.943 RESID 31 (K): H 8.400 8.400 8.986 -0.586 RESID 32 (G): N 111.069 111.069 105.820 5.249 RESID 32 (G): C 171.007 171.007 172.207 -1.200 RESID 32 (G): CA 44.006 44.006 44.904 -0.898 RESID 32 (G): H 8.170 8.170 8.020 0.150 RESID 33 (P): C 176.964 176.964 176.883 0.081 RESID 33 (P): CA 62.675 62.675 63.850 -1.175 RESID 34 (S): N 117.301 117.301 116.594 0.707 RESID 34 (S): HA 4.372 4.372 4.431 -0.059 RESID 34 (S): C 173.728 173.728 173.974 -0.246 RESID 34 (S): CA 57.933 57.933 58.218 -0.285 RESID 34 (S): H 8.383 8.383 8.020 0.363 RESID 35 (R): N 123.829 123.829 124.905 -1.076 RESID 35 (R): HA 4.572 4.572 4.679 -0.107 RESID 35 (R): C 173.256 173.256 174.608 -1.352 RESID 35 (R): CA 53.217 53.217 53.639 -0.422 RESID 35 (R): H 8.153 8.153 8.566 -0.413 RESID 37 (P): C 176.060 176.060 176.550 -0.490 RESID 37 (P): CA 63.234 63.234 62.939 0.295 RESID 38 (L): N 126.508 126.508 123.947 2.561 RESID 38 (L): HA 4.139 4.139 4.356 -0.217 RESID 38 (L): C 176.490 176.490 177.400 -0.910 RESID 38 (L): CA 55.202 55.202 55.341 -0.139 RESID 38 (L): H 8.347 8.347 7.861 0.486 RESID 39 (D): N 120.060 120.060 117.818 2.242 RESID 39 (D): HA 4.371 4.371 4.620 -0.249 RESID 39 (D): C 175.525 175.525 174.598 0.927 RESID 39 (D): CA 53.948 53.948 54.386 -0.438 RESID 39 (D): H 8.299 8.299 8.820 -0.521 RESID 40 (A): N 123.020 123.020 122.822 0.198 RESID 40 (A): HA 4.366 4.366 4.490 -0.124 RESID 40 (A): C 177.243 177.243 176.463 0.780 RESID 40 (A): CA 51.583 51.583 51.834 -0.251 RESID 40 (A): H 7.972 7.972 7.776 0.196 RESID 41 (K): N 120.582 120.582 117.646 2.936 RESID 41 (K): HA 4.350 4.350 4.177 0.173 RESID 41 (K): C 175.874 175.874 174.975 0.899 RESID 41 (K): CA 56.520 56.520 57.249 -0.729 RESID 41 (K): H 8.286 8.286 8.312 -0.026 RESID 42 (I): N 119.815 119.815 117.541 2.274 RESID 42 (I): HA 4.878 4.878 5.125 -0.247 RESID 42 (I): C 174.828 174.828 175.425 -0.597 RESID 42 (I): CA 59.878 59.878 60.107 -0.229 RESID 42 (I): H 7.830 7.830 7.608 0.222 RESID 43 (F): N 126.131 126.131 128.541 -2.410 RESID 43 (F): HA 4.885 4.885 4.898 -0.013 RESID 43 (F): C 173.801 173.801 173.411 0.390 RESID 43 (F): CA 56.273 56.273 56.921 -0.648 RESID 43 (F): H 8.780 8.780 8.526 0.254 RESID 44 (R): N 122.879 122.879 123.089 -0.210 RESID 44 (R): HA 5.506 5.506 5.082 0.424 RESID 44 (R): C 175.196 175.196 173.732 1.464 RESID 44 (R): CA 54.267 54.267 53.490 0.777 RESID 44 (R): H 8.368 8.368 7.630 0.738 RESID 45 (G): N 108.917 108.917 106.226 2.691 RESID 45 (G): C 169.838 169.838 171.942 -2.104 RESID 45 (G): CA 44.841 44.841 44.479 0.362 RESID 45 (G): H 7.714 7.714 7.302 0.412 RESID 46 (Q): N 113.774 113.774 117.129 -3.355 RESID 46 (Q): HA 5.607 5.607 5.387 0.220 RESID 46 (Q): C 174.884 174.884 173.929 0.955 RESID 46 (Q): CA 53.906 53.906 54.858 -0.952 RESID 46 (Q): H 8.411 8.411 8.559 -0.148 RESID 47 (V): N 120.282 120.282 119.059 1.223 RESID 47 (V): HA 4.375 4.375 4.349 0.026 RESID 47 (V): C 172.005 172.005 174.348 -2.343 RESID 47 (V): CA 59.977 59.977 61.878 -1.901 RESID 47 (V): H 9.499 9.499 8.737 0.762 RESID 49 (S): C 173.486 173.486 174.530 -1.044 RESID 49 (S): CA 57.077 57.077 57.138 -0.061 RESID 50 (E): N 123.998 123.998 121.814 2.184 RESID 50 (E): C 175.276 175.276 175.476 -0.200 RESID 50 (E): CA 54.505 54.505 55.803 -1.298 RESID 50 (E): H 8.748 8.748 8.525 0.223 RESID 51 (D): N 123.737 123.737 121.543 2.194 RESID 51 (D): C 176.320 176.320 176.708 -0.388 RESID 51 (D): CA 52.910 52.910 54.147 -1.237 RESID 51 (D): H 8.479 8.479 8.348 0.131 RESID 52 (K): N 114.578 114.578 120.210 -5.632 RESID 52 (K): HA 4.132 4.132 4.116 0.016 RESID 52 (K): C 175.538 175.538 176.961 -1.423 RESID 52 (K): CA 57.089 57.089 57.938 -0.849 RESID 52 (K): H 7.677 7.677 8.418 -0.741 RESID 53 (Y): N 124.836 124.836 117.605 7.231 RESID 53 (Y): HA 4.770 4.770 4.632 0.138 RESID 53 (Y): C 175.498 175.498 175.818 -0.320 RESID 53 (Y): CA 53.507 53.507 57.579 -4.072 RESID 53 (Y): H 8.490 8.490 7.781 0.709 RESID 54 (H): N 128.974 128.974 119.077 9.897 RESID 54 (H): HA 4.756 4.756 4.699 0.057 RESID 54 (H): C 174.123 174.123 175.012 -0.889 RESID 54 (H): CA 53.734 53.734 56.637 -2.903 RESID 54 (H): H 8.622 8.622 8.679 -0.057 RESID 56 (E): C 178.356 178.356 178.751 -0.395 RESID 56 (E): CA 60.597 60.597 59.009 1.588 RESID 57 (M): N 113.971 113.971 118.126 -4.155 RESID 57 (M): HA 4.433 4.433 4.246 0.187 RESID 57 (M): C 180.454 180.454 177.942 2.512 RESID 57 (M): CA 55.453 55.453 58.100 -2.647 RESID 57 (M): H 6.807 6.807 7.893 -1.086 RESID 58 (R): N 123.367 123.367 119.910 3.457 RESID 58 (R): HA 3.764 3.764 4.056 -0.292 RESID 58 (R): C 179.588 179.588 178.027 1.561 RESID 58 (R): CA 58.505 58.505 59.460 -0.955 RESID 58 (R): H 7.658 7.658 7.703 -0.045 RESID 59 (F): N 121.256 121.256 119.434 1.822 RESID 59 (F): HA 3.558 3.558 4.253 -0.695 RESID 59 (F): C 175.915 175.915 175.864 0.051 RESID 59 (F): CA 61.355 61.355 59.727 1.628 RESID 59 (F): H 8.925 8.925 7.549 1.376 RESID 60 (L): N 118.280 118.280 118.828 -0.548 RESID 60 (L): HA 3.472 3.472 3.323 0.149 RESID 60 (L): C 179.572 179.572 178.482 1.090 RESID 60 (L): CA 57.365 57.365 56.910 0.455 RESID 60 (L): H 7.587 7.587 7.175 0.412 RESID 61 (S): N 115.099 115.099 115.637 -0.538 RESID 61 (S): HA 4.053 4.053 4.064 -0.011 RESID 61 (S): C 176.822 176.822 176.523 0.299 RESID 61 (S): CA 60.923 60.923 61.760 -0.837 RESID 61 (S): H 7.479 7.479 8.432 -0.953 RESID 62 (L): N 123.881 123.881 118.344 5.537 RESID 62 (L): HA 3.394 3.394 4.016 -0.622 RESID 62 (L): C 177.319 177.319 177.687 -0.368 RESID 62 (L): CA 56.877 56.877 57.204 -0.327 RESID 62 (L): H 7.302 7.302 7.261 0.041 RESID 63 (V): N 115.745 115.745 117.867 -2.122 RESID 63 (V): HA 2.679 2.679 3.132 -0.453 RESID 63 (V): C 178.913 178.913 177.877 1.036 RESID 63 (V): CA 64.567 64.567 65.721 -1.154 RESID 63 (V): H 7.039 7.039 7.268 -0.229 RESID 64 (S): N 114.324 114.324 113.911 0.413 RESID 64 (S): C 176.376 176.376 176.346 0.030 RESID 64 (S): CA 60.925 60.925 60.930 -0.005 RESID 64 (S): H 7.205 7.205 7.457 -0.252 RESID 65 (K): N 121.823 121.823 120.064 1.759 RESID 65 (K): HA 4.075 4.075 4.217 -0.142 RESID 65 (K): C 178.346 178.346 177.722 0.624 RESID 65 (K): CA 57.294 57.294 57.451 -0.157 RESID 65 (K): H 7.294 7.294 7.778 -0.484 RESID 66 (W): N 120.291 120.291 120.510 -0.219 RESID 66 (W): HA 4.474 4.474 4.507 -0.033 RESID 66 (W): CA 56.009 56.009 58.146 -2.137 RESID 66 (W): H 7.834 7.834 7.596 0.238 RESID 69 (H): C 176.475 176.475 175.188 1.287 RESID 69 (H): CA 56.029 56.029 55.089 0.940 RESID 70 (R): N 121.733 121.733 122.330 -0.597 RESID 70 (R): HA 3.497 3.497 4.294 -0.797 RESID 70 (R): C 175.806 175.806 176.074 -0.268 RESID 70 (R): CA 57.342 57.342 57.456 -0.114 RESID 70 (R): H 8.527 8.527 8.397 0.130 RESID 71 (D): N 116.800 116.800 118.737 -1.937 RESID 71 (D): C 175.213 175.213 176.455 -1.242 RESID 71 (D): CA 53.027 53.027 54.601 -1.574 RESID 71 (D): H 8.599 8.599 8.231 0.368 RESID 72 (Q): N 119.761 119.761 116.922 2.839 RESID 72 (Q): HA 4.522 4.522 4.002 0.520 RESID 72 (Q): C 172.972 172.972 174.503 -1.531 RESID 72 (Q): CA 53.807 53.807 58.812 -5.005 RESID 72 (Q): H 7.629 7.629 8.027 -0.398 RESID 73 (E): N 117.994 117.994 118.874 -0.880 RESID 73 (E): C 176.011 176.011 174.966 1.045 RESID 73 (E): CA 54.896 54.896 55.175 -0.279 RESID 73 (E): H 7.984 7.984 8.302 -0.318 RESID 74 (Y): N 120.098 120.098 125.315 -5.217 RESID 74 (Y): HA 5.123 5.123 4.861 0.262 RESID 74 (Y): C 174.675 174.675 173.725 0.950 RESID 74 (Y): CA 56.742 56.742 57.375 -0.633 RESID 74 (Y): H 8.860 8.860 8.669 0.191 RESID 75 (E): N 123.539 123.539 123.891 -0.352 RESID 75 (E): HA 4.893 4.893 5.236 -0.343 RESID 75 (E): C 175.614 175.614 174.508 1.106 RESID 75 (E): CA 54.571 54.571 53.964 0.607 RESID 75 (E): H 9.321 9.321 8.178 1.143 RESID 76 (V): N 128.647 128.647 125.792 2.855 RESID 76 (V): HA 5.186 5.186 5.319 -0.133 RESID 76 (V): C 175.004 175.004 175.298 -0.294 RESID 76 (V): CA 60.376 60.376 59.834 0.542 RESID 76 (V): H 9.399 9.399 8.968 0.431 RESID 77 (T): N 126.297 126.297 121.588 4.709 RESID 77 (T): HA 5.223 5.223 4.780 0.443 RESID 77 (T): C 173.353 173.353 173.078 0.275 RESID 77 (T): CA 61.442 61.442 61.822 -0.380 RESID 77 (T): H 9.597 9.597 8.629 0.968 RESID 78 (W): N 125.914 125.914 127.486 -1.572 RESID 78 (W): HA 5.670 5.670 4.821 0.849 RESID 78 (W): C 174.723 174.723 174.211 0.512 RESID 78 (W): CA 48.205 48.205 55.403 -7.198 RESID 78 (W): H 9.173 9.173 9.174 -0.001 RESID 79 (Y): N 120.962 120.962 124.629 -3.667 RESID 79 (Y): HA 5.317 5.317 4.670 0.647 RESID 79 (Y): CA 56.699 56.699 58.503 -1.804 RESID 79 (Y): H 9.322 9.322 9.040 0.282 RESID 80 (I): N 125.201 125.201 122.900 2.301 RESID 80 (I): HA 5.929 5.929 4.103 1.826 RESID 80 (I): CA 43.836 43.836 59.948 -16.112 RESID 80 (I): H 9.634 9.634 8.187 1.447 RESID 86 (T): HA 3.629 3.629 3.803 -0.174 RESID 86 (T): C 175.273 175.273 175.724 -0.451 RESID 86 (T): CA 60.845 60.845 66.876 -6.031 RESID 87 (K): N 121.904 121.904 121.054 0.850 RESID 87 (K): HA 3.943 3.943 4.251 -0.308 RESID 87 (K): C 178.969 178.969 178.420 0.549 RESID 87 (K): CA 59.326 59.326 58.636 0.690 RESID 87 (K): H 7.728 7.728 8.405 -0.677 RESID 88 (C): N 121.877 121.877 118.940 2.937 RESID 88 (C): HA 3.934 3.934 4.330 -0.396 RESID 88 (C): C 178.168 178.168 176.498 1.670 RESID 88 (C): CA 65.201 65.201 61.975 3.226 RESID 88 (C): H 8.717 8.717 8.075 0.642 RESID 89 (A): N 120.872 120.872 123.206 -2.334 RESID 89 (A): HA 3.889 3.889 4.050 -0.161 RESID 89 (A): C 179.782 179.782 179.285 0.497 RESID 89 (A): CA 55.300 55.300 55.336 -0.036 RESID 89 (A): H 9.009 9.009 7.973 1.036 RESID 90 (R): N 117.797 117.797 117.196 0.601 RESID 90 (R): HA 3.985 3.985 3.958 0.027 RESID 90 (R): C 179.333 179.333 178.329 1.004 RESID 90 (R): CA 59.353 59.353 59.197 0.156 RESID 90 (R): H 7.912 7.912 7.479 0.433 RESID 91 (D): N 121.892 121.892 119.446 2.446 RESID 91 (D): HA 4.475 4.475 4.436 0.039 RESID 91 (D): C 180.593 180.593 178.244 2.349 RESID 91 (D): CA 57.329 57.329 56.999 0.330 RESID 91 (D): H 8.413 8.413 8.391 0.022 RESID 92 (M): N 121.165 121.165 118.714 2.451 RESID 92 (M): HA 4.453 4.453 4.206 0.247 RESID 92 (M): C 177.594 177.594 177.999 -0.405 RESID 92 (M): CA 56.255 56.255 59.243 -2.988 RESID 92 (M): H 8.986 8.986 7.908 1.078 RESID 93 (A): N 124.315 124.315 120.354 3.961 RESID 93 (A): HA 3.818 3.818 4.009 -0.191 RESID 93 (A): C 179.351 179.351 179.504 -0.153 RESID 93 (A): CA 55.459 55.459 54.916 0.543 RESID 93 (A): H 8.090 8.090 7.780 0.310 RESID 94 (T): N 115.375 115.375 116.258 -0.883 RESID 94 (T): HA 3.854 3.854 3.981 -0.127 RESID 94 (T): C 175.971 175.971 176.286 -0.315 RESID 94 (T): CA 66.140 66.140 66.943 -0.803 RESID 94 (T): H 7.908 7.908 7.774 0.134 RESID 95 (F): N 121.559 121.559 122.869 -1.310 RESID 95 (F): HA 4.189 4.189 4.365 -0.176 RESID 95 (F): C 178.456 178.456 176.390 2.066 RESID 95 (F): CA 61.307 61.307 61.266 0.041 RESID 95 (F): H 7.845 7.845 7.916 -0.071 RESID 96 (L): N 120.614 120.614 119.931 0.683 RESID 96 (L): HA 3.751 3.751 3.648 0.103 RESID 96 (L): C 179.846 179.846 179.000 0.846 RESID 96 (L): CA 57.121 57.121 57.689 -0.568 RESID 96 (L): H 8.493 8.493 8.083 0.410 RESID 97 (Q): N 118.135 118.135 117.640 0.495 RESID 97 (Q): HA 4.072 4.072 4.072 0.000 RESID 97 (Q): C 177.940 177.940 177.790 0.150 RESID 97 (Q): CA 57.989 57.989 58.367 -0.378 RESID 97 (Q): H 7.971 7.971 8.167 -0.196 RESID 98 (E): N 115.676 115.676 117.180 -1.504 RESID 98 (E): HA 4.222 4.222 4.174 0.048 RESID 98 (E): C 176.364 176.364 177.686 -1.322 RESID 98 (E): CA 56.465 56.465 56.959 -0.494 RESID 98 (E): H 7.473 7.473 7.721 -0.248 RESID 99 (N): N 121.312 121.312 117.873 3.439 RESID 99 (N): HA 4.986 4.986 4.458 0.528 RESID 99 (N): C 174.155 174.155 175.388 -1.233 RESID 99 (N): CA 51.958 51.958 54.187 -2.228 RESID 99 (N): H 7.520 7.520 7.631 -0.111 RESID 100 (T): N 111.032 111.032 113.042 -2.010 RESID 100 (T): HA 4.438 4.438 3.968 0.470 RESID 100 (T): C 174.600 174.600 173.655 0.945 RESID 100 (T): CA 63.613 63.613 63.879 -0.266 RESID 100 (T): H 7.985 7.985 7.579 0.406 RESID 101 (H): C 173.419 173.419 172.641 0.778 RESID 101 (H): CA 56.546 56.546 56.475 0.071 RESID 102 (V): N 123.373 123.373 119.741 3.632 RESID 102 (V): HA 4.643 4.643 5.232 -0.589 RESID 102 (V): C 174.248 174.248 175.322 -1.074 RESID 102 (V): CA 61.015 61.015 59.435 1.580 RESID 102 (V): H 7.561 7.561 7.627 -0.066 RESID 103 (T): N 119.261 119.261 119.691 -0.430 RESID 103 (T): HA 4.702 4.702 4.809 -0.107 RESID 103 (T): C 173.198 173.198 173.822 -0.624 RESID 103 (T): CA 59.956 59.956 60.240 -0.284 RESID 103 (T): H 8.370 8.370 8.874 -0.504 RESID 104 (L): N 128.085 128.085 124.164 3.921 RESID 104 (L): HA 5.123 5.123 4.912 0.211 RESID 104 (L): C 175.009 175.009 175.820 -0.811 RESID 104 (L): CA 53.231 53.231 53.782 -0.551 RESID 104 (L): H 9.373 9.373 8.294 1.079 RESID 105 (T): N 126.064 126.064 119.702 6.362 RESID 105 (T): HA 4.560 4.560 4.839 -0.279 RESID 105 (T): C 171.873 171.873 174.570 -2.697 RESID 105 (T): CA 61.546 61.546 61.210 0.336 RESID 105 (T): H 8.561 8.561 9.006 -0.445 RESID 106 (I): N 125.679 125.679 124.547 1.132 RESID 106 (I): HA 4.207 4.207 4.935 -0.728 RESID 106 (I): C 172.536 172.536 174.871 -2.335 RESID 106 (I): CA 59.887 59.887 61.844 -1.957 RESID 106 (I): H 9.190 9.190 8.286 0.904 RESID 107 (F): N 126.337 126.337 122.280 4.057 RESID 107 (F): HA 5.256 5.256 5.442 -0.186 RESID 107 (F): C 175.694 175.694 175.019 0.675 RESID 107 (F): CA 56.342 56.342 56.476 -0.134 RESID 107 (F): H 9.135 9.135 9.033 0.102 RESID 108 (V): N 118.789 118.789 121.256 -2.467 RESID 108 (V): HA 5.020 5.020 4.381 0.639 RESID 108 (V): C 176.539 176.539 174.872 1.667 RESID 108 (V): CA 58.498 58.498 60.803 -2.304 RESID 108 (V): H 8.936 8.936 8.197 0.739 RESID 109 (A): N 129.108 129.108 131.291 -2.183 RESID 109 (A): HA 4.524 4.524 4.910 -0.386 RESID 109 (A): C 175.933 175.933 177.631 -1.698 RESID 109 (A): CA 55.038 55.038 52.597 2.441 RESID 109 (A): H 8.509 8.509 8.732 -0.223 RESID 110 (R): N 110.165 110.165 119.740 -9.575 RESID 110 (R): HA 4.505 4.505 4.682 -0.177 RESID 110 (R): C 175.120 175.120 174.428 0.692 RESID 110 (R): CA 54.555 54.555 55.248 -0.693 RESID 110 (R): H 6.677 6.677 8.372 -1.695 RESID 111 (L): N 119.767 119.767 125.649 -5.882 RESID 111 (L): HA 4.515 4.515 4.658 -0.143 RESID 111 (L): CA 53.198 53.198 54.870 -1.672 RESID 111 (L): H 7.031 7.031 8.767 -1.736 RESID 117 (P): C 178.666 178.666 175.905 2.761 RESID 117 (P): CA 64.996 64.996 63.093 1.903 RESID 118 (D): N 118.659 118.659 122.106 -3.447 RESID 118 (D): HA 4.434 4.434 4.921 -0.487 RESID 118 (D): C 178.263 178.263 176.531 1.732 RESID 118 (D): CA 56.740 56.740 55.115 1.625 RESID 118 (D): H 8.215 8.215 8.318 -0.103 RESID 119 (Y): N 122.818 122.818 121.614 1.204 RESID 119 (Y): HA 4.204 4.204 4.138 0.066 RESID 119 (Y): C 177.538 177.538 177.329 0.209 RESID 119 (Y): CA 60.942 60.942 61.852 -0.910 RESID 119 (Y): H 7.994 7.994 8.400 -0.406 RESID 120 (Q): N 117.143 117.143 118.352 -1.209 RESID 120 (Q): HA 3.508 3.508 3.991 -0.483 RESID 120 (Q): C 177.702 177.702 178.140 -0.438 RESID 120 (Q): CA 58.986 58.986 59.612 -0.626 RESID 120 (Q): H 7.898 7.898 8.844 -0.946 RESID 121 (E): N 117.707 117.707 118.213 -0.506 RESID 121 (E): HA 3.891 3.891 4.049 -0.158 RESID 121 (E): C 178.815 178.815 178.519 0.296 RESID 121 (E): CA 58.603 58.603 58.929 -0.326 RESID 121 (E): H 7.829 7.829 8.209 -0.380 RESID 122 (A): N 123.710 123.710 122.809 0.901 RESID 122 (A): HA 3.900 3.900 4.088 -0.188 RESID 122 (A): C 180.296 180.296 179.567 0.729 RESID 122 (A): CA 54.949 54.949 54.501 0.448 RESID 122 (A): H 7.881 7.881 7.365 0.516 RESID 123 (L): N 119.307 119.307 119.052 0.255 RESID 123 (L): HA 3.791 3.791 3.931 -0.140 RESID 123 (L): C 179.075 179.075 178.699 0.376 RESID 123 (L): CA 57.537 57.537 57.592 -0.055 RESID 123 (L): H 8.073 8.073 8.223 -0.150 RESID 124 (R): N 118.146 118.146 119.578 -1.432 RESID 124 (R): HA 3.832 3.832 3.845 -0.013 RESID 124 (R): C 179.745 179.745 177.819 1.926 RESID 124 (R): CA 60.155 60.155 60.132 0.023 RESID 124 (R): H 8.074 8.074 7.912 0.162 RESID 125 (S): N 117.399 117.399 115.857 1.542 RESID 125 (S): HA 4.151 4.151 4.309 -0.158 RESID 125 (S): C 176.389 176.389 176.762 -0.373 RESID 125 (S): CA 54.752 54.752 61.934 -7.182 RESID 125 (S): H 8.471 8.471 7.406 1.065 RESID 126 (L): N 125.924 125.924 122.241 3.683 RESID 126 (L): HA 3.970 3.970 3.970 0.000 RESID 126 (L): C 177.721 177.721 178.505 -0.784 RESID 126 (L): CA 57.423 57.423 58.276 -0.853 RESID 126 (L): H 7.621 7.621 7.528 0.093 RESID 127 (A): N 122.932 122.932 120.440 2.492 RESID 127 (A): HA 4.676 4.676 4.329 0.347 RESID 127 (A): C 182.614 182.614 179.147 3.467 RESID 127 (A): CA 53.974 53.974 54.336 -0.362 RESID 127 (A): H 7.973 7.973 7.772 0.201 RESID 128 (Q): N 120.408 120.408 117.531 2.877 RESID 128 (Q): HA 4.029 4.029 4.093 -0.064 RESID 128 (Q): C 177.613 177.613 176.808 0.805 RESID 128 (Q): CA 58.051 58.051 58.162 -0.111 RESID 128 (Q): H 8.690 8.690 7.977 0.713 RESID 129 (A): N 120.391 120.391 121.213 -0.822 RESID 129 (A): HA 4.283 4.283 4.207 0.076 RESID 129 (A): C 177.019 177.019 177.284 -0.265 RESID 129 (A): CA 52.171 52.171 52.797 -0.626 RESID 129 (A): H 7.542 7.542 7.481 0.061 RESID 130 (G): N 104.533 104.533 103.692 0.841 RESID 130 (G): C 175.291 175.291 172.441 2.850 RESID 130 (G): CA 44.275 44.275 44.698 -0.423 RESID 130 (G): H 7.760 7.760 7.579 0.181 RESID 131 (A): N 124.759 124.759 122.176 2.583 RESID 131 (A): HA 4.587 4.587 5.542 -0.955 RESID 131 (A): C 177.045 177.045 175.872 1.173 RESID 131 (A): CA 51.614 51.614 50.131 1.483 RESID 131 (A): H 7.543 7.543 7.624 -0.081 RESID 132 (T): N 120.565 120.565 116.508 4.057 RESID 132 (T): HA 4.293 4.293 4.553 -0.260 RESID 132 (T): C 172.940 172.940 172.601 0.339 RESID 132 (T): CA 62.285 62.285 62.105 0.180 RESID 132 (T): H 7.983 7.983 8.736 -0.753 RESID 133 (I): N 128.874 128.874 127.182 1.692 RESID 133 (I): HA 4.705 4.705 4.477 0.228 RESID 133 (I): C 173.707 173.707 174.787 -1.080 RESID 133 (I): CA 59.898 59.898 59.991 -0.093 RESID 133 (I): H 8.641 8.641 8.506 0.135 RESID 134 (K): N 125.904 125.904 125.738 0.166 RESID 134 (K): HA 4.490 4.490 4.547 -0.057 RESID 134 (K): C 174.736 174.736 174.790 -0.054 RESID 134 (K): CA 53.906 53.906 53.489 0.417 RESID 134 (K): H 8.878 8.878 7.798 1.080 RESID 135 (I): N 121.444 121.444 122.548 -1.104 RESID 135 (I): HA 4.644 4.644 4.340 0.304 RESID 135 (I): C 177.563 177.563 177.861 -0.298 RESID 135 (I): CA 56.834 56.834 60.999 -4.165 RESID 135 (I): H 8.601 8.601 8.838 -0.237 RESID 136 (M): N 124.557 124.557 124.218 0.339 RESID 136 (M): HA 3.741 3.741 4.575 -0.834 RESID 136 (M): C 174.070 174.070 174.779 -0.709 RESID 136 (M): CA 58.298 58.298 57.090 1.208 RESID 136 (M): H 8.550 8.550 8.200 0.350 RESID 137 (N): N 126.678 126.678 122.849 3.829 RESID 137 (N): HA 5.008 5.008 5.153 -0.145 RESID 137 (N): C 174.733 174.733 176.497 -1.764 RESID 137 (N): CA 50.894 50.894 52.113 -1.219 RESID 137 (N): H 9.480 9.480 8.168 1.312 RESID 138 (Y): N 123.587 123.587 122.960 0.627 RESID 138 (Y): HA 3.841 3.841 4.508 -0.667 RESID 138 (Y): C 176.154 176.154 176.915 -0.761 RESID 138 (Y): CA 63.811 63.811 62.771 1.040 RESID 138 (Y): H 9.914 9.914 9.237 0.677 RESID 139 (D): N 116.024 116.024 116.898 -0.874 RESID 139 (D): HA 4.116 4.116 4.309 -0.193 RESID 139 (D): C 179.067 179.067 177.563 1.504 RESID 139 (D): CA 57.491 57.491 57.298 0.193 RESID 139 (D): H 8.976 8.976 8.684 0.292 RESID 140 (E): N 118.087 118.087 120.290 -2.203 RESID 140 (E): HA 3.826 3.826 4.003 -0.177 RESID 140 (E): C 178.692 178.692 177.988 0.704 RESID 140 (E): CA 60.600 60.600 58.426 2.174 RESID 140 (E): H 7.540 7.540 8.120 -0.580 RESID 141 (F): N 119.608 119.608 120.443 -0.835 RESID 141 (F): HA 3.788 3.788 4.262 -0.474 RESID 141 (F): C 176.881 176.881 178.140 -1.259 RESID 141 (F): CA 62.703 62.703 62.010 0.693 RESID 141 (F): H 8.032 8.032 7.671 0.361 RESID 142 (Q): N 118.759 118.759 118.806 -0.047 RESID 142 (Q): HA 4.021 4.021 3.943 0.078 RESID 142 (Q): C 177.945 177.945 178.037 -0.092 RESID 142 (Q): CA 58.779 58.779 59.181 -0.403 RESID 142 (Q): H 8.223 8.223 8.508 -0.285 RESID 143 (H): N 120.774 120.774 120.343 0.431 RESID 143 (H): HA 3.978 3.978 4.402 -0.424 RESID 143 (H): C 177.147 177.147 177.554 -0.407 RESID 143 (H): CA 59.367 59.367 59.773 -0.406 RESID 143 (H): H 7.924 7.924 7.715 0.209 RESID 144 (C): N 117.600 117.600 119.071 -1.471 RESID 144 (C): HA 3.838 3.838 4.111 -0.273 RESID 144 (C): C 176.233 176.233 176.503 -0.270 RESID 144 (C): CA 62.852 62.852 63.881 -1.029 RESID 144 (C): H 7.892 7.892 8.325 -0.433 RESID 145 (W): N 120.806 120.806 121.560 -0.754 RESID 145 (W): HA 3.269 3.269 3.931 -0.662 RESID 145 (W): C 177.085 177.085 177.417 -0.332 RESID 145 (W): CA 59.453 59.453 61.049 -1.596 RESID 145 (W): H 8.201 8.201 8.884 -0.683 RESID 146 (S): N 111.555 111.555 112.361 -0.806 RESID 146 (S): C 176.199 176.199 175.511 0.688 RESID 146 (S): CA 60.827 60.827 60.737 0.090 RESID 146 (S): H 8.032 8.032 7.677 0.355 RESID 147 (K): N 115.563 115.563 120.025 -4.462 RESID 147 (K): HA 3.974 3.974 4.109 -0.135 RESID 147 (K): C 177.448 177.448 178.145 -0.697 RESID 147 (K): CA 55.464 55.464 57.560 -2.096 RESID 147 (K): H 7.684 7.684 7.476 0.208 RESID 148 (F): N 113.648 113.648 117.714 -4.066 RESID 148 (F): HA 4.477 4.477 4.179 0.298 RESID 148 (F): C 174.293 174.293 176.406 -2.113 RESID 148 (F): CA 58.180 58.180 60.636 -2.456 RESID 148 (F): H 8.134 8.134 8.210 -0.076 RESID 149 (V): N 119.139 119.139 114.399 4.740 RESID 149 (V): HA 4.109 4.109 3.747 0.362 RESID 149 (V): C 175.690 175.690 175.048 0.642 RESID 149 (V): CA 60.309 60.309 61.837 -1.528 RESID 149 (V): H 6.787 6.787 7.000 -0.213 RESID 150 (Y): N 129.042 129.042 122.070 6.972 RESID 150 (Y): HA 4.564 4.564 4.376 0.188 RESID 150 (Y): C 173.826 173.826 177.112 -3.286 RESID 150 (Y): CA 55.580 55.580 60.245 -4.665 RESID 150 (Y): H 8.552 8.552 8.123 0.429 RESID 151 (S): N 119.931 119.931 114.060 5.871 RESID 151 (S): HA 4.585 4.585 4.107 0.478 RESID 151 (S): C 176.209 176.209 174.260 1.949 RESID 151 (S): CA 57.497 57.497 59.130 -1.633 RESID 151 (S): H 7.787 7.787 8.538 -0.751 RESID 152 (Q): N 120.381 120.381 115.637 4.744 RESID 152 (Q): HA 3.715 3.715 3.965 -0.250 RESID 152 (Q): C 175.787 175.787 175.463 0.324 RESID 152 (Q): CA 56.476 56.476 56.741 -0.265 RESID 152 (Q): H 8.386 8.386 8.632 -0.246 RESID 153 (G): N 106.086 106.086 105.607 0.479 RESID 153 (G): C 174.309 174.309 173.773 0.536 RESID 153 (G): CA 44.902 44.902 45.274 -0.372 RESID 153 (G): H 8.047 8.047 8.302 -0.255 RESID 154 (A): N 125.790 125.790 122.826 2.964 RESID 154 (A): HA 4.582 4.582 4.641 -0.059 RESID 154 (A): C 176.022 176.022 175.385 0.637 RESID 154 (A): CA 49.894 49.894 49.534 0.360 RESID 154 (A): H 7.562 7.562 7.699 -0.137 RESID 155 (P): C 175.578 175.578 175.442 0.136 RESID 155 (P): CA 61.661 61.661 62.481 -0.820 RESID 156 (F): N 121.116 121.116 124.119 -3.003 RESID 156 (F): HA 2.346 2.346 4.059 -1.713 RESID 156 (F): C 174.254 174.254 174.572 -0.318 RESID 156 (F): CA 56.414 56.414 57.196 -0.782 RESID 156 (F): H 8.288 8.288 7.507 0.781 RESID 157 (Q): N 129.600 129.600 124.108 5.492 RESID 157 (Q): HA 4.306 4.306 4.470 -0.164 RESID 157 (Q): C 171.628 171.628 173.826 -2.198 RESID 157 (Q): CA 50.515 50.515 53.318 -2.803 RESID 157 (Q): H 7.205 7.205 8.211 -1.006 RESID 158 (P): C 175.224 175.224 175.388 -0.164 RESID 158 (P): CA 61.723 61.723 62.762 -1.039 RESID 159 (W): N 117.795 117.795 121.480 -3.685 RESID 159 (W): HA 4.698 4.698 4.869 -0.171 RESID 159 (W): C 175.906 175.906 176.217 -0.311 RESID 159 (W): CA 54.528 54.528 56.968 -2.441 RESID 159 (W): H 5.628 5.628 7.607 -1.979 RESID 160 (D): N 122.363 122.363 123.185 -0.822 RESID 160 (D): HA 4.323 4.323 4.625 -0.302 RESID 160 (D): C 177.598 177.598 176.779 0.819 RESID 160 (D): CA 55.395 55.395 54.785 0.610 RESID 160 (D): H 8.766 8.766 8.605 0.161 RESID 161 (G): N 111.982 111.982 108.432 3.550 RESID 161 (G): C 173.833 173.833 175.079 -1.246 RESID 161 (G): CA 45.382 45.382 45.506 -0.124 RESID 161 (G): H 8.887 8.887 8.498 0.389 RESID 162 (L): N 121.971 121.971 121.095 0.876 RESID 162 (L): HA 4.272 4.272 4.218 0.054 RESID 162 (L): C 179.345 179.345 177.499 1.846 RESID 162 (L): CA 60.554 60.554 57.779 2.775 RESID 162 (L): H 7.078 7.078 8.293 -1.215 RESID 163 (D): N 118.366 118.366 118.462 -0.096 RESID 163 (D): HA 4.459 4.459 4.442 0.017 RESID 163 (D): C 178.182 178.182 178.519 -0.337 RESID 163 (D): CA 57.108 57.108 57.429 -0.321 RESID 163 (D): H 8.679 8.679 8.681 -0.002 RESID 164 (E): N 121.998 121.998 118.751 3.247 RESID 164 (E): HA 3.935 3.935 4.315 -0.380 RESID 164 (E): C 180.355 180.355 179.076 1.279 RESID 164 (E): CA 59.614 59.614 59.158 0.456 RESID 164 (E): H 8.374 8.374 8.632 -0.258 RESID 165 (H): N 120.268 120.268 118.822 1.446 RESID 165 (H): HA 4.602 4.602 4.503 0.099 RESID 165 (H): C 178.924 178.924 177.698 1.226 RESID 165 (H): CA 59.393 59.393 59.223 0.170 RESID 165 (H): H 8.707 8.707 8.478 0.229 RESID 166 (S): N 118.252 118.252 116.287 1.965 RESID 166 (S): HA 4.400 4.400 4.395 0.005 RESID 166 (S): C 177.421 177.421 176.656 0.765 RESID 166 (S): CA 63.202 63.202 61.770 1.432 RESID 166 (S): H 8.649 8.649 8.588 0.061 RESID 167 (Q): N 121.647 121.647 119.920 1.727 RESID 167 (Q): HA 4.176 4.176 4.221 -0.045 RESID 167 (Q): C 179.643 179.643 177.936 1.707 RESID 167 (Q): CA 58.782 58.782 58.338 0.444 RESID 167 (Q): H 8.645 8.645 8.288 0.357 RESID 168 (A): N 124.242 124.242 123.386 0.856 RESID 168 (A): HA 4.249 4.249 4.113 0.136 RESID 168 (A): C 181.949 181.949 179.566 2.383 RESID 168 (A): CA 54.880 54.880 54.934 -0.054 RESID 168 (A): H 8.092 8.092 7.635 0.457 RESID 169 (L): N 120.509 120.509 117.974 2.535 RESID 169 (L): HA 4.087 4.087 4.127 -0.040 RESID 169 (L): C 179.159 179.159 178.962 0.197 RESID 169 (L): CA 57.603 57.603 57.131 0.472 RESID 169 (L): H 8.526 8.526 8.283 0.243 RESID 170 (S): N 117.410 117.410 115.096 2.314 RESID 170 (S): HA 4.128 4.128 4.231 -0.103 RESID 170 (S): C 178.370 178.370 176.981 1.389 RESID 170 (S): CA 62.240 62.240 62.282 -0.042 RESID 170 (S): H 8.853 8.853 8.498 0.355 RESID 171 (G): N 111.058 111.058 108.427 2.631 RESID 171 (G): C 176.376 176.376 176.037 0.339 RESID 171 (G): CA 46.673 46.673 46.654 0.019 RESID 171 (G): H 8.175 8.175 8.162 0.013 RESID 172 (R): N 123.131 123.131 121.155 1.976 RESID 172 (R): HA 4.191 4.191 4.325 -0.134 RESID 172 (R): C 178.807 178.807 178.579 0.228 RESID 172 (R): CA 58.189 58.189 58.265 -0.076 RESID 172 (R): H 7.578 7.578 7.532 0.046 RESID 173 (L): N 120.594 120.594 120.314 0.280 RESID 173 (L): HA 3.992 3.992 4.239 -0.247 RESID 173 (L): C 178.396 178.396 178.305 0.091 RESID 173 (L): CA 57.461 57.461 58.234 -0.773 RESID 173 (L): H 8.813 8.813 7.825 0.988 RESID 174 (G): N 105.456 105.456 106.107 -0.651 RESID 174 (G): C 176.170 176.170 175.988 0.182 RESID 174 (G): CA 46.641 46.641 46.638 0.003 RESID 174 (G): H 8.221 8.221 7.844 0.377 RESID 175 (E): N 120.171 120.171 121.405 -1.234 RESID 175 (E): HA 4.080 4.080 4.166 -0.086 RESID 175 (E): C 179.100 179.100 178.909 0.191 RESID 175 (E): CA 58.450 58.450 58.463 -0.013 RESID 175 (E): H 7.478 7.478 7.655 -0.177 RESID 176 (I): N 119.642 119.642 119.767 -0.125 RESID 176 (I): HA 3.680 3.680 3.787 -0.107 RESID 176 (I): C 177.560 177.560 177.757 -0.197 RESID 176 (I): CA 64.476 64.476 65.474 -0.998 RESID 176 (I): H 7.755 7.755 7.501 0.254 RESID 177 (L): N 116.019 116.019 117.080 -1.061 RESID 177 (L): HA 4.091 4.091 4.330 -0.239 RESID 177 (L): C 177.520 177.520 177.683 -0.163 RESID 177 (L): CA 55.252 55.252 56.687 -1.435 RESID 177 (L): H 8.067 8.067 7.481 0.586 RESID 178 (R): N 118.755 118.755 117.415 1.340 RESID 178 (R): HA 4.139 4.139 4.333 -0.194 RESID 178 (R): C 175.953 175.953 177.244 -1.291 RESID 178 (R): CA 56.683 56.683 57.843 -1.160 RESID 178 (R): H 7.566 7.566 7.736 -0.170 RESID 179 (H): N 120.648 120.648 117.398 3.250 RESID 179 (H): HA 4.612 4.612 4.605 0.007 RESID 179 (H): C 174.365 174.365 174.443 -0.078 RESID 179 (H): CA 55.781 55.781 55.145 0.636 RESID 179 (H): H 8.140 8.140 8.084 0.056 N HA C CA CB H RESID 3 (P): ----- ----- 2.813 3.324 ----- ----- RESID 4 (D): -5.873 -0.196 1.836 1.369 ----- -0.407 RESID 5 (T): 5.023 -0.557 1.915 1.105 ----- -0.525 RESID 6 (F): 1.867 -0.626 -0.316 0.559 ----- 0.063 RESID 7 (S): 2.263 ----- 0.786 0.662 ----- 0.099 RESID 8 (Y): -2.037 -0.400 0.786 0.085 ----- 0.216 RESID 9 (N): -0.661 -0.560 0.015 2.526 ----- -0.362 RESID 10 (F): -2.080 -0.489 -2.806 0.361 ----- 0.867 RESID 11 (N): -2.027 ----- 0.046 -0.194 ----- -1.583 RESID 12 (N): 2.329 -0.291 -0.706 -2.739 ----- -2.426 RESID 13 (R): 0.739 -0.715 -0.912 -4.579 ----- -0.575 RESID 14 (P): ----- ----- -0.235 0.032 ----- ----- RESID 15 (I): 1.661 0.582 1.624 -0.854 ----- -0.355 RESID 16 (L): -0.183 -0.286 1.263 0.948 ----- 0.630 RESID 17 (S): -2.399 ----- 0.235 -0.860 ----- -0.658 RESID 18 (R): -2.586 -0.395 1.547 1.293 ----- 0.178 RESID 21 (T): ----- -0.164 ----- ----- ----- ----- RESID 22 (V): ----- -0.406 ----- 0.139 ----- ----- RESID 24 (L): ----- 0.354 -0.888 -0.195 ----- ----- RESID 25 (C): 4.014 -0.636 -1.534 -2.066 ----- 0.990 RESID 26 (Y): -3.355 0.346 -0.563 0.205 ----- 0.794 RESID 27 (E): -1.198 ----- 0.224 -0.860 ----- 0.664 RESID 28 (V): 1.009 0.041 -0.345 -0.539 ----- 0.230 RESID 29 (K): 2.534 0.543 0.535 -0.015 ----- 0.350 RESID 30 (T): 6.227 0.326 -0.691 1.379 ----- 0.701 RESID 31 (K): 2.006 0.109 0.390 -2.943 ----- -0.586 RESID 32 (G): 5.249 ----- -1.200 -0.898 ----- 0.150 RESID 33 (P): ----- ----- 0.081 -1.175 ----- ----- RESID 34 (S): 0.707 -0.059 -0.246 -0.285 ----- 0.363 RESID 35 (R): -1.076 -0.107 -1.352 -0.422 ----- -0.413 RESID 37 (P): ----- ----- -0.490 0.295 ----- ----- RESID 38 (L): 2.561 -0.217 -0.910 -0.139 ----- 0.486 RESID 39 (D): 2.242 -0.249 0.927 -0.438 ----- -0.521 RESID 40 (A): 0.198 -0.124 0.780 -0.251 ----- 0.196 RESID 41 (K): 2.936 0.173 0.899 -0.729 ----- -0.026 RESID 42 (I): 2.274 -0.247 -0.597 -0.229 ----- 0.222 RESID 43 (F): -2.410 -0.013 0.390 -0.648 ----- 0.254 RESID 44 (R): -0.210 0.424 1.464 0.777 ----- 0.738 RESID 45 (G): 2.691 ----- -2.104 0.362 ----- 0.412 RESID 46 (Q): -3.355 0.220 0.955 -0.952 ----- -0.148 RESID 47 (V): 1.223 0.026 -2.343 -1.901 ----- 0.762 RESID 49 (S): ----- ----- -1.044 -0.061 ----- ----- RESID 50 (E): 2.184 ----- -0.200 -1.298 ----- 0.223 RESID 51 (D): 2.194 ----- -0.388 -1.237 ----- 0.131 RESID 52 (K): -5.632 0.016 -1.423 -0.849 ----- -0.741 RESID 53 (Y): 7.231 0.138 -0.320 -4.072 ----- 0.709 RESID 54 (H): 9.897 0.057 -0.889 -2.903 ----- -0.057 RESID 56 (E): ----- ----- -0.395 1.588 ----- ----- RESID 57 (M): -4.155 0.187 2.512 -2.647 ----- -1.086 RESID 58 (R): 3.457 -0.292 1.561 -0.955 ----- -0.045 RESID 59 (F): 1.822 -0.695 0.051 1.628 ----- 1.376 RESID 60 (L): -0.548 0.149 1.090 0.455 ----- 0.412 RESID 61 (S): -0.538 -0.011 0.299 -0.837 ----- -0.953 RESID 62 (L): 5.537 -0.622 -0.368 -0.327 ----- 0.041 RESID 63 (V): -2.122 -0.453 1.036 -1.154 ----- -0.229 RESID 64 (S): 0.413 ----- 0.030 -0.005 ----- -0.252 RESID 65 (K): 1.759 -0.142 0.624 -0.157 ----- -0.484 RESID 66 (W): -0.219 -0.033 ----- -2.137 ----- 0.238 RESID 69 (H): ----- ----- 1.287 0.940 ----- ----- RESID 70 (R): -0.597 -0.797 -0.268 -0.114 ----- 0.130 RESID 71 (D): -1.937 ----- -1.242 -1.574 ----- 0.368 RESID 72 (Q): 2.839 0.520 -1.531 -5.005 ----- -0.398 RESID 73 (E): -0.880 ----- 1.045 -0.279 ----- -0.318 RESID 74 (Y): -5.217 0.262 0.950 -0.633 ----- 0.191 RESID 75 (E): -0.352 -0.343 1.106 0.607 ----- 1.143 RESID 76 (V): 2.855 -0.133 -0.294 0.542 ----- 0.431 RESID 77 (T): 4.709 0.443 0.275 -0.380 ----- 0.968 RESID 78 (W): -1.572 0.849 0.512 -7.198 ----- -0.001 RESID 79 (Y): -3.667 0.647 ----- -1.804 ----- 0.282 RESID 80 (I): 2.301 1.826 ----- -16.112 ----- 1.447 RESID 86 (T): ----- -0.174 -0.451 -6.031 ----- ----- RESID 87 (K): 0.850 -0.308 0.549 0.690 ----- -0.677 RESID 88 (C): 2.937 -0.396 1.670 3.226 ----- 0.642 RESID 89 (A): -2.334 -0.161 0.497 -0.036 ----- 1.036 RESID 90 (R): 0.601 0.027 1.004 0.156 ----- 0.433 RESID 91 (D): 2.446 0.039 2.349 0.330 ----- 0.022 RESID 92 (M): 2.451 0.247 -0.405 -2.988 ----- 1.078 RESID 93 (A): 3.961 -0.191 -0.153 0.543 ----- 0.310 RESID 94 (T): -0.883 -0.127 -0.315 -0.803 ----- 0.134 RESID 95 (F): -1.310 -0.176 2.066 0.041 ----- -0.071 RESID 96 (L): 0.683 0.103 0.846 -0.568 ----- 0.410 RESID 97 (Q): 0.495 0.000 0.150 -0.378 ----- -0.196 RESID 98 (E): -1.504 0.048 -1.322 -0.494 ----- -0.248 RESID 99 (N): 3.439 0.528 -1.233 -2.228 ----- -0.111 RESID 100 (T): -2.010 0.470 0.945 -0.266 ----- 0.406 RESID 101 (H): ----- ----- 0.778 0.071 ----- ----- RESID 102 (V): 3.632 -0.589 -1.074 1.580 ----- -0.066 RESID 103 (T): -0.430 -0.107 -0.624 -0.284 ----- -0.504 RESID 104 (L): 3.921 0.211 -0.811 -0.551 ----- 1.079 RESID 105 (T): 6.362 -0.279 -2.697 0.336 ----- -0.445 RESID 106 (I): 1.132 -0.728 -2.335 -1.957 ----- 0.904 RESID 107 (F): 4.057 -0.186 0.675 -0.134 ----- 0.102 RESID 108 (V): -2.467 0.639 1.667 -2.304 ----- 0.739 RESID 109 (A): -2.183 -0.386 -1.698 2.441 ----- -0.223 RESID 110 (R): -9.575 -0.177 0.692 -0.693 ----- -1.695 RESID 111 (L): -5.882 -0.143 ----- -1.672 ----- -1.736 RESID 117 (P): ----- ----- 2.761 1.903 ----- ----- RESID 118 (D): -3.447 -0.487 1.732 1.625 ----- -0.103 RESID 119 (Y): 1.204 0.066 0.209 -0.910 ----- -0.406 RESID 120 (Q): -1.209 -0.483 -0.438 -0.626 ----- -0.946 RESID 121 (E): -0.506 -0.158 0.296 -0.326 ----- -0.380 RESID 122 (A): 0.901 -0.188 0.729 0.448 ----- 0.516 RESID 123 (L): 0.255 -0.140 0.376 -0.055 ----- -0.150 RESID 124 (R): -1.432 -0.013 1.926 0.023 ----- 0.162 RESID 125 (S): 1.542 -0.158 -0.373 -7.182 ----- 1.065 RESID 126 (L): 3.683 0.000 -0.784 -0.853 ----- 0.093 RESID 127 (A): 2.492 0.347 3.467 -0.362 ----- 0.201 RESID 128 (Q): 2.877 -0.064 0.805 -0.111 ----- 0.713 RESID 129 (A): -0.822 0.076 -0.265 -0.626 ----- 0.061 RESID 130 (G): 0.841 ----- 2.850 -0.423 ----- 0.181 RESID 131 (A): 2.583 -0.955 1.173 1.483 ----- -0.081 RESID 132 (T): 4.057 -0.260 0.339 0.180 ----- -0.753 RESID 133 (I): 1.692 0.228 -1.080 -0.093 ----- 0.135 RESID 134 (K): 0.166 -0.057 -0.054 0.417 ----- 1.080 RESID 135 (I): -1.104 0.304 -0.298 -4.165 ----- -0.237 RESID 136 (M): 0.339 -0.834 -0.709 1.208 ----- 0.350 RESID 137 (N): 3.829 -0.145 -1.764 -1.219 ----- 1.312 RESID 138 (Y): 0.627 -0.667 -0.761 1.040 ----- 0.677 RESID 139 (D): -0.874 -0.193 1.504 0.193 ----- 0.292 RESID 140 (E): -2.203 -0.177 0.704 2.174 ----- -0.580 RESID 141 (F): -0.835 -0.474 -1.259 0.693 ----- 0.361 RESID 142 (Q): -0.047 0.078 -0.092 -0.403 ----- -0.285 RESID 143 (H): 0.431 -0.424 -0.407 -0.406 ----- 0.209 RESID 144 (C): -1.471 -0.273 -0.270 -1.029 ----- -0.433 RESID 145 (W): -0.754 -0.662 -0.332 -1.596 ----- -0.683 RESID 146 (S): -0.806 ----- 0.688 0.090 ----- 0.355 RESID 147 (K): -4.462 -0.135 -0.697 -2.096 ----- 0.208 RESID 148 (F): -4.066 0.298 -2.113 -2.456 ----- -0.076 RESID 149 (V): 4.740 0.362 0.642 -1.528 ----- -0.213 RESID 150 (Y): 6.972 0.188 -3.286 -4.665 ----- 0.429 RESID 151 (S): 5.871 0.478 1.949 -1.633 ----- -0.751 RESID 152 (Q): 4.744 -0.250 0.324 -0.265 ----- -0.246 RESID 153 (G): 0.479 ----- 0.536 -0.372 ----- -0.255 RESID 154 (A): 2.964 -0.059 0.637 0.360 ----- -0.137 RESID 155 (P): ----- ----- 0.136 -0.820 ----- ----- RESID 156 (F): -3.003 -1.713 -0.318 -0.782 ----- 0.781 RESID 157 (Q): 5.492 -0.164 -2.198 -2.803 ----- -1.006 RESID 158 (P): ----- ----- -0.164 -1.039 ----- ----- RESID 159 (W): -3.685 -0.171 -0.311 -2.441 ----- -1.979 RESID 160 (D): -0.822 -0.302 0.819 0.610 ----- 0.161 RESID 161 (G): 3.550 ----- -1.246 -0.124 ----- 0.389 RESID 162 (L): 0.876 0.054 1.846 2.775 ----- -1.215 RESID 163 (D): -0.096 0.017 -0.337 -0.321 ----- -0.002 RESID 164 (E): 3.247 -0.380 1.279 0.456 ----- -0.258 RESID 165 (H): 1.446 0.099 1.226 0.170 ----- 0.229 RESID 166 (S): 1.965 0.005 0.765 1.432 ----- 0.061 RESID 167 (Q): 1.727 -0.045 1.707 0.444 ----- 0.357 RESID 168 (A): 0.856 0.136 2.383 -0.054 ----- 0.457 RESID 169 (L): 2.535 -0.040 0.197 0.472 ----- 0.243 RESID 170 (S): 2.314 -0.103 1.389 -0.042 ----- 0.355 RESID 171 (G): 2.631 ----- 0.339 0.019 ----- 0.013 RESID 172 (R): 1.976 -0.134 0.228 -0.076 ----- 0.046 RESID 173 (L): 0.280 -0.247 0.091 -0.773 ----- 0.988 RESID 174 (G): -0.651 ----- 0.182 0.003 ----- 0.377 RESID 175 (E): -1.234 -0.086 0.191 -0.013 ----- -0.177 RESID 176 (I): -0.125 -0.107 -0.197 -0.998 ----- 0.254 RESID 177 (L): -1.061 -0.239 -0.163 -1.435 ----- 0.586 RESID 178 (R): 1.340 -0.194 -1.291 -1.160 ----- -0.170 RESID 179 (H): 3.250 0.007 -0.078 0.636 ----- 0.056 DATA CS_STAT_INFO N RMS: 3.010 ppm Count: 145 Average Difference: -0.712 +/- 2.935 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 141 Average Difference: 0.070 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 154 Average Difference: -0.142 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 2.129 ppm Count: 159 Average Difference: 0.594 +/- 2.051 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 145 Average Difference: -0.056 +/- 0.639 ppm