For BMRB entry 25942: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.878 113.878 115.843 -1.965 RESID 2 (T): HA 4.269 4.269 4.683 -0.414 RESID 2 (T): CA 62.596 62.596 62.049 0.547 RESID 2 (T): CB 70.023 70.023 71.071 -1.048 RESID 2 (T): H 8.104 8.104 8.610 -0.506 RESID 3 (K): N 123.121 123.121 124.429 -1.308 RESID 3 (K): HA 4.273 4.273 4.255 0.018 RESID 3 (K): CA 57.104 57.104 58.050 -0.946 RESID 3 (K): CB 33.257 33.257 32.195 1.062 RESID 3 (K): H 8.253 8.253 8.869 -0.616 RESID 4 (A): N 124.237 124.237 122.127 2.110 RESID 4 (A): HA 4.247 4.247 4.280 -0.033 RESID 4 (A): CA 53.390 53.390 54.195 -0.805 RESID 4 (A): CB 19.486 19.486 18.604 0.882 RESID 4 (A): H 8.231 8.231 7.998 0.233 RESID 5 (V): N 117.324 117.324 116.725 0.599 RESID 5 (V): HA 3.984 3.984 3.937 0.047 RESID 5 (V): CA 63.495 63.495 64.094 -0.599 RESID 5 (V): CB 32.777 32.777 31.938 0.839 RESID 5 (V): H 7.938 7.938 7.688 0.250 RESID 6 (C): N 121.485 121.485 118.148 3.337 RESID 6 (C): HA 4.585 4.585 4.106 0.479 RESID 6 (C): CA 59.774 59.774 63.821 -4.047 RESID 6 (C): CB 27.804 27.804 27.368 0.436 RESID 6 (C): H 8.192 8.192 7.768 0.424 RESID 7 (V): N 121.087 121.087 118.141 2.946 RESID 7 (V): HA 4.038 4.038 3.806 0.232 RESID 7 (V): CA 63.662 63.662 65.521 -1.859 RESID 7 (V): CB 32.544 32.544 31.887 0.656 RESID 7 (V): H 8.043 8.043 7.554 0.489 RESID 8 (L): N 122.536 122.536 116.299 6.237 RESID 8 (L): HA 4.284 4.284 4.210 0.074 RESID 8 (L): CA 55.722 55.722 57.016 -1.294 RESID 8 (L): CB 42.121 42.121 41.683 0.438 RESID 8 (L): H 8.011 8.011 8.026 -0.015 RESID 9 (K): N 120.294 120.294 116.082 4.212 RESID 9 (K): HA 4.323 4.323 4.450 -0.127 RESID 9 (K): CA 56.676 56.676 56.498 0.178 RESID 9 (K): CB 33.032 33.032 33.640 -0.608 RESID 9 (K): H 8.002 8.002 7.970 0.032 RESID 10 (G): N 109.728 109.728 109.264 0.464 RESID 10 (G): CA 45.631 45.631 45.187 0.444 RESID 10 (G): H 8.398 8.398 7.457 0.941 RESID 11 (D): N 118.485 118.485 122.180 -3.695 RESID 11 (D): HA 4.731 4.731 4.650 0.081 RESID 11 (D): CA 53.394 53.394 54.034 -0.640 RESID 11 (D): CB 39.189 39.189 41.224 -2.035 RESID 11 (D): H 8.173 8.173 7.962 0.211 RESID 12 (G): N 109.050 109.050 108.975 0.075 RESID 12 (G): CA 46.409 46.409 43.743 2.666 RESID 12 (G): H 8.388 8.388 8.068 0.320 RESID 13 (P): HA 4.417 4.417 4.499 -0.082 RESID 13 (P): CA 64.874 64.874 62.230 2.644 RESID 13 (P): CB 32.400 32.400 30.234 2.166 RESID 14 (V): N 116.944 116.944 116.759 0.185 RESID 14 (V): HA 3.756 3.756 3.695 0.061 RESID 14 (V): CA 65.860 65.860 64.903 0.956 RESID 14 (V): CB 31.773 31.773 31.323 0.450 RESID 14 (V): H 7.951 7.951 8.029 -0.078 RESID 15 (Q): N 120.020 120.020 121.582 -1.562 RESID 15 (Q): HA 3.977 3.977 4.115 -0.138 RESID 15 (Q): CA 58.770 58.770 57.872 0.898 RESID 15 (Q): CB 28.499 28.499 27.048 1.451 RESID 15 (Q): H 8.261 8.261 8.360 -0.099 RESID 16 (G): N 106.677 106.677 108.770 -2.093 RESID 16 (G): CA 47.182 47.182 46.679 0.503 RESID 16 (G): H 8.269 8.269 7.884 0.385 RESID 17 (I): N 121.945 121.945 122.973 -1.028 RESID 17 (I): HA 3.881 3.881 3.681 0.200 RESID 17 (I): CA 64.841 64.841 65.233 -0.392 RESID 17 (I): CB 38.311 38.311 37.996 0.315 RESID 17 (I): H 7.937 7.937 7.512 0.425 RESID 18 (I): N 120.783 120.783 119.342 1.441 RESID 18 (I): HA 3.757 3.757 3.682 0.075 RESID 18 (I): CA 64.974 64.974 65.166 -0.192 RESID 18 (I): CB 38.064 38.064 37.981 0.083 RESID 18 (I): H 8.020 8.020 8.077 -0.057 RESID 19 (N): N 118.486 118.486 117.539 0.947 RESID 19 (N): HA 4.487 4.487 4.554 -0.067 RESID 19 (N): CA 55.920 55.920 56.008 -0.089 RESID 19 (N): CB 38.571 38.571 38.405 0.166 RESID 19 (N): H 8.390 8.390 7.403 0.987 RESID 20 (F): N 120.505 120.505 122.009 -1.504 RESID 20 (F): HA 4.292 4.292 4.248 0.044 RESID 20 (F): CA 61.311 61.311 60.633 0.678 RESID 20 (F): CB 39.704 39.704 39.367 0.337 RESID 20 (F): H 8.046 8.046 8.535 -0.489 RESID 21 (E): N 118.577 118.577 118.248 0.329 RESID 21 (E): HA 3.875 3.875 3.515 0.360 RESID 21 (E): CA 59.172 59.172 59.182 -0.010 RESID 21 (E): CB 28.011 28.011 29.120 -1.109 RESID 21 (E): H 8.410 8.410 8.342 0.068 RESID 22 (Q): N 117.667 117.667 118.570 -0.903 RESID 22 (Q): HA 4.017 4.017 4.010 0.007 RESID 22 (Q): CA 58.262 58.262 58.280 -0.018 RESID 22 (Q): CB 29.152 29.152 28.127 1.025 RESID 22 (Q): H 8.176 8.176 7.983 0.193 RESID 23 (K): N 119.015 119.015 116.947 2.068 RESID 23 (K): HA 4.182 4.182 4.170 0.012 RESID 23 (K): CA 57.936 57.936 57.867 0.069 RESID 23 (K): CB 33.006 33.006 32.607 0.399 RESID 23 (K): H 7.764 7.764 7.593 0.172 RESID 24 (E): N 118.042 118.042 116.962 1.080 RESID 24 (E): HA 4.274 4.274 4.392 -0.118 RESID 24 (E): CA 56.296 56.296 56.683 -0.387 RESID 24 (E): CB 28.680 28.680 30.164 -1.484 RESID 24 (E): H 7.840 7.840 7.377 0.463 RESID 25 (S): N 114.748 114.748 117.640 -2.892 RESID 25 (S): HA 4.289 4.289 4.041 0.248 RESID 25 (S): CA 59.599 59.599 61.979 -2.380 RESID 25 (S): CB 64.003 64.003 62.969 1.034 RESID 25 (S): H 7.939 7.939 8.652 -0.713 RESID 26 (N): N 119.394 119.394 117.515 1.879 RESID 26 (N): HA 4.768 4.768 4.715 0.053 RESID 26 (N): CA 53.617 53.617 52.988 0.629 RESID 26 (N): CB 39.383 39.383 39.302 0.081 RESID 26 (N): H 8.143 8.143 8.448 -0.305 RESID 27 (G): N 108.224 108.224 110.399 -2.175 RESID 27 (G): CA 46.080 46.080 44.840 1.240 RESID 27 (G): H 8.104 8.104 8.015 0.089 RESID 28 (P): CA 64.690 64.690 64.882 -0.192 RESID 28 (P): CB 32.442 32.442 31.842 0.600 RESID 29 (V): N 120.143 120.143 115.376 4.767 RESID 29 (V): HA 3.935 3.935 3.732 0.203 RESID 29 (V): CA 64.369 64.369 65.784 -1.415 RESID 29 (V): CB 32.367 32.367 31.067 1.300 RESID 29 (V): H 7.885 7.885 8.086 -0.201 RESID 30 (K): N 123.773 123.773 119.180 4.593 RESID 30 (K): HA 4.313 4.313 4.173 0.140 RESID 30 (K): CA 57.700 57.700 59.058 -1.358 RESID 30 (K): CB 32.595 32.595 32.809 -0.214 RESID 30 (K): H 8.285 8.285 7.991 0.294 RESID 31 (V): N 119.334 119.334 117.268 2.066 RESID 31 (V): HA 3.862 3.862 3.896 -0.034 RESID 31 (V): CA 65.211 65.211 65.507 -0.296 RESID 31 (V): CB 32.386 32.386 31.793 0.593 RESID 31 (V): H 8.115 8.115 7.382 0.733 RESID 32 (W): N 121.043 121.043 122.097 -1.054 RESID 32 (W): HA 4.553 4.553 4.730 -0.177 RESID 32 (W): CA 59.589 59.589 60.834 -1.245 RESID 32 (W): CB 29.984 29.984 30.232 -0.248 RESID 32 (W): H 8.133 8.133 9.116 -0.983 RESID 33 (G): N 105.149 105.149 105.476 -0.327 RESID 33 (G): CA 47.162 47.162 47.064 0.098 RESID 33 (G): H 8.239 8.239 7.880 0.359 RESID 34 (S): N 116.819 116.819 116.180 0.639 RESID 34 (S): HA 4.419 4.419 4.257 0.162 RESID 34 (S): CA 61.268 61.268 60.555 0.713 RESID 34 (S): CB 63.858 63.858 63.054 0.804 RESID 34 (S): H 7.846 7.846 7.352 0.494 RESID 35 (I): N 120.825 120.825 121.624 -0.799 RESID 35 (I): HA 3.866 3.866 3.635 0.231 RESID 35 (I): CA 64.313 64.313 63.062 1.251 RESID 35 (I): CB 38.571 38.571 36.433 2.138 RESID 35 (I): H 7.964 7.964 7.365 0.599 RESID 36 (K): CA 57.121 57.121 58.972 -1.851 RESID 36 (K): CB 33.285 33.285 31.121 2.164 RESID 37 (G): N 106.687 106.687 107.471 -0.784 RESID 37 (G): CA 46.772 46.772 46.620 0.152 RESID 37 (G): H 8.085 8.085 7.474 0.611 RESID 38 (L): N 121.071 121.071 119.325 1.746 RESID 38 (L): HA 4.183 4.183 4.136 0.047 RESID 38 (L): CA 57.571 57.571 57.843 -0.272 RESID 38 (L): CB 42.741 42.741 40.924 1.817 RESID 38 (L): H 7.844 7.844 8.279 -0.435 RESID 39 (T): N 108.195 108.195 114.694 -6.499 RESID 39 (T): HA 4.272 4.272 4.005 0.267 RESID 39 (T): CA 64.657 64.657 66.167 -1.510 RESID 39 (T): CB 69.276 69.276 68.432 0.844 RESID 39 (T): H 7.892 7.892 7.544 0.348 RESID 40 (E): N 120.435 120.435 121.615 -1.180 RESID 40 (E): HA 4.174 4.174 4.136 0.038 RESID 40 (E): CA 57.983 57.983 58.742 -0.759 RESID 40 (E): CB 28.276 28.276 29.456 -1.180 RESID 40 (E): H 7.795 7.795 7.598 0.197 RESID 41 (G): N 107.307 107.307 108.106 -0.799 RESID 41 (G): CA 46.026 46.026 47.166 -1.140 RESID 41 (G): H 8.121 8.121 7.905 0.216 RESID 42 (L): N 119.854 119.854 116.390 3.464 RESID 42 (L): HA 4.261 4.261 4.391 -0.130 RESID 42 (L): CA 56.017 56.017 56.602 -0.586 RESID 42 (L): CB 42.253 42.253 41.372 0.881 RESID 42 (L): H 7.717 7.717 7.689 0.028 RESID 43 (H): N 117.040 117.040 116.720 0.320 RESID 43 (H): HA 4.591 4.591 4.825 -0.234 RESID 43 (H): CA 56.677 56.677 57.178 -0.502 RESID 43 (H): CB 28.811 28.811 31.578 -2.767 RESID 43 (H): H 8.140 8.140 7.693 0.447 RESID 44 (G): N 108.158 108.158 105.763 2.395 RESID 44 (G): CA 45.827 45.827 45.807 0.020 RESID 44 (G): H 8.386 8.386 8.601 -0.215 RESID 45 (F): N 119.712 119.712 120.765 -1.053 RESID 45 (F): HA 4.493 4.493 4.614 -0.121 RESID 45 (F): CA 58.467 58.467 58.936 -0.469 RESID 45 (F): CB 40.129 40.129 40.843 -0.714 RESID 45 (F): H 7.803 7.803 8.216 -0.413 RESID 46 (H): N 119.351 119.351 119.886 -0.535 RESID 46 (H): HA 4.749 4.749 4.449 0.300 RESID 46 (H): CA 55.355 55.355 59.603 -4.248 RESID 46 (H): CB 29.476 29.476 30.254 -0.778 RESID 46 (H): H 8.211 8.211 8.055 0.156 RESID 47 (V): N 120.906 120.906 114.539 6.367 RESID 47 (V): HA 4.068 4.068 4.184 -0.116 RESID 47 (V): CA 63.205 63.205 61.861 1.344 RESID 47 (V): CB 32.835 32.835 31.928 0.907 RESID 47 (V): H 8.213 8.213 8.063 0.150 RESID 48 (H): N 118.080 118.080 118.835 -0.755 RESID 48 (H): HA 4.643 4.643 4.804 -0.161 RESID 48 (H): CA 55.333 55.333 57.911 -2.578 RESID 48 (H): CB 29.179 29.179 32.897 -3.718 RESID 48 (H): H 8.452 8.452 7.897 0.555 RESID 49 (E): N 119.350 119.350 118.204 1.146 RESID 49 (E): HA 4.190 4.190 4.380 -0.190 RESID 49 (E): H 8.189 8.189 7.952 0.237 RESID 50 (F): N 119.187 119.187 116.604 2.583 RESID 50 (F): HA 4.626 4.626 4.448 0.178 RESID 50 (F): CA 57.964 57.964 58.813 -0.849 RESID 50 (F): CB 39.827 39.827 41.362 -1.535 RESID 50 (F): H 8.066 8.066 7.940 0.126 RESID 51 (G): N 109.009 109.009 109.364 -0.355 RESID 51 (G): CA 45.572 45.572 44.435 1.137 RESID 51 (G): H 8.251 8.251 7.262 0.989 RESID 52 (D): N 118.573 118.573 119.225 -0.652 RESID 52 (D): HA 4.638 4.638 4.370 0.268 RESID 52 (D): CA 53.645 53.645 55.368 -1.723 RESID 52 (D): CB 38.972 38.972 40.863 -1.891 RESID 52 (D): H 8.063 8.063 8.211 -0.148 RESID 53 (N): N 114.829 114.829 115.693 -0.864 RESID 53 (N): HA 4.736 4.736 4.973 -0.237 RESID 53 (N): CA 53.733 53.733 53.772 -0.039 RESID 53 (N): CB 39.053 39.053 39.790 -0.737 RESID 53 (N): H 8.606 8.606 8.268 0.338 RESID 54 (T): N 113.974 113.974 114.013 -0.039 RESID 54 (T): HA 4.274 4.274 3.968 0.306 RESID 54 (T): CA 62.420 62.420 65.169 -2.749 RESID 54 (T): CB 69.880 69.880 68.231 1.649 RESID 54 (T): H 8.059 8.059 8.535 -0.476 RESID 55 (A): N 125.803 125.803 124.591 1.212 RESID 55 (A): HA 4.297 4.297 4.415 -0.118 RESID 55 (A): CA 52.822 52.822 52.374 0.448 RESID 55 (A): CB 19.677 19.677 21.734 -2.057 RESID 55 (A): H 8.180 8.180 8.134 0.046 RESID 56 (G): N 107.810 107.810 106.872 0.938 RESID 56 (G): CA 44.877 44.877 45.389 -0.512 RESID 56 (G): H 8.055 8.055 8.182 -0.127 RESID 57 (C): N 118.620 118.620 121.436 -2.816 RESID 57 (C): HA 4.583 4.583 4.061 0.522 RESID 57 (C): CA 58.892 58.892 61.282 -2.390 RESID 57 (C): CB 28.240 28.240 27.401 0.839 RESID 57 (C): H 8.134 8.134 9.208 -1.074 RESID 58 (T): N 116.115 116.115 110.835 5.280 RESID 58 (T): HA 4.395 4.395 4.345 0.050 RESID 58 (T): CA 62.254 62.254 62.862 -0.608 RESID 58 (T): CB 70.017 70.017 70.177 -0.160 RESID 58 (T): H 8.210 8.210 8.054 0.156 RESID 59 (S): N 117.847 117.847 116.085 1.762 RESID 59 (S): HA 4.446 4.446 4.516 -0.070 RESID 59 (S): CA 58.673 58.673 58.009 0.664 RESID 59 (S): CB 64.173 64.173 64.064 0.109 RESID 59 (S): H 8.184 8.184 7.953 0.231 RESID 60 (A): N 125.768 125.768 122.788 2.980 RESID 60 (A): HA 4.361 4.361 3.994 0.367 RESID 60 (A): CA 52.806 52.806 54.007 -1.201 RESID 60 (A): CB 19.730 19.730 17.754 1.976 RESID 60 (A): H 8.230 8.230 8.598 -0.368 RESID 61 (G): N 107.118 107.118 105.548 1.570 RESID 61 (G): CA 45.697 45.697 45.551 0.146 RESID 61 (G): H 7.968 7.968 8.111 -0.143 RESID 62 (P): CA 62.674 62.674 65.094 -2.420 RESID 62 (P): CB 34.800 34.800 32.328 2.472 RESID 63 (H): N 118.920 118.920 112.606 6.314 RESID 63 (H): HA 4.760 4.760 4.502 0.258 RESID 63 (H): CA 55.139 55.139 56.623 -1.484 RESID 63 (H): CB 29.307 29.307 32.132 -2.825 RESID 63 (H): H 8.667 8.667 8.203 0.464 RESID 64 (F): N 121.737 121.737 117.358 4.379 RESID 64 (F): HA 4.597 4.597 4.861 -0.264 RESID 64 (F): CA 57.720 57.720 57.497 0.223 RESID 64 (F): CB 40.252 40.252 42.160 -1.908 RESID 64 (F): H 8.353 8.353 8.074 0.279 RESID 65 (N): N 122.216 122.216 122.551 -0.335 RESID 65 (N): HA 4.884 4.884 4.984 -0.100 RESID 65 (N): CA 50.784 50.784 51.747 -0.963 RESID 65 (N): CB 39.422 39.422 38.792 0.630 RESID 65 (N): H 8.328 8.328 8.670 -0.342 RESID 66 (P): CA 63.910 63.910 63.414 0.496 RESID 66 (P): CB 32.314 32.314 29.709 2.605 RESID 67 (L): N 119.243 119.243 115.858 3.385 RESID 67 (L): HA 4.275 4.275 4.715 -0.440 RESID 67 (L): CA 55.668 55.668 54.991 0.677 RESID 67 (L): CB 41.989 41.989 42.249 -0.261 RESID 67 (L): H 8.004 8.004 7.771 0.233 RESID 68 (S): N 115.127 115.127 115.303 -0.176 RESID 68 (S): HA 4.332 4.332 4.458 -0.126 RESID 68 (S): CA 58.869 58.869 58.569 0.300 RESID 68 (S): CB 64.050 64.050 64.223 -0.173 RESID 68 (S): H 7.804 7.804 7.518 0.286 RESID 69 (R): N 122.396 122.396 122.468 -0.072 RESID 69 (R): HA 4.327 4.327 4.007 0.320 RESID 69 (R): CA 56.239 56.239 56.178 0.061 RESID 69 (R): CB 30.955 30.955 30.300 0.654 RESID 69 (R): H 8.059 8.059 8.332 -0.273 RESID 70 (K): N 121.729 121.729 118.293 3.436 RESID 70 (K): HA 4.247 4.247 3.992 0.255 RESID 70 (K): CA 56.534 56.534 56.470 0.064 RESID 70 (K): CB 33.221 33.221 31.462 1.759 RESID 70 (K): H 8.111 8.111 7.436 0.675 RESID 71 (H): N 119.491 119.491 116.994 2.497 RESID 71 (H): HA 4.724 4.724 4.328 0.396 RESID 71 (H): CA 55.335 55.335 58.542 -3.207 RESID 71 (H): CB 29.465 29.465 29.709 -0.244 RESID 71 (H): H 8.426 8.426 8.557 -0.131 RESID 72 (G): N 110.487 110.487 103.668 6.819 RESID 72 (G): CA 45.276 45.276 45.162 0.114 RESID 72 (G): H 8.399 8.399 8.234 0.165 RESID 73 (G): N 108.908 108.908 109.137 -0.229 RESID 73 (G): CA 44.888 44.888 45.675 -0.787 RESID 73 (G): H 8.185 8.185 7.831 0.354 RESID 74 (P): CA 63.610 63.610 64.023 -0.413 RESID 74 (P): CB 32.388 32.388 31.840 0.548 RESID 75 (K): N 120.476 120.476 113.468 7.008 RESID 75 (K): HA 4.252 4.252 3.917 0.335 RESID 75 (K): CA 56.917 56.917 58.970 -2.053 RESID 75 (K): CB 32.806 32.806 30.610 2.196 RESID 75 (K): H 8.357 8.357 8.508 -0.151 RESID 76 (D): N 120.089 120.089 118.375 1.714 RESID 76 (D): HA 4.572 4.572 4.605 -0.033 RESID 76 (D): CA 53.947 53.947 55.110 -1.163 RESID 76 (D): CB 39.625 39.625 40.886 -1.260 RESID 76 (D): H 8.175 8.175 7.879 0.296 RESID 77 (E): N 120.948 120.948 119.902 1.046 RESID 77 (E): HA 4.326 4.326 4.369 -0.043 RESID 77 (E): CA 56.226 56.226 57.496 -1.270 RESID 77 (E): CB 28.973 28.973 30.539 -1.566 RESID 77 (E): H 8.295 8.295 7.621 0.674 RESID 78 (E): N 120.434 120.434 121.614 -1.180 RESID 78 (E): HA 4.337 4.337 4.030 0.307 RESID 78 (E): CA 56.486 56.486 59.533 -3.047 RESID 78 (E): CB 28.953 28.953 29.464 -0.511 RESID 78 (E): H 8.279 8.279 8.679 -0.400 RESID 79 (R): N 121.214 121.214 115.604 5.610 RESID 79 (R): HA 4.258 4.258 4.564 -0.306 RESID 79 (R): CA 56.322 56.322 55.761 0.561 RESID 79 (R): CB 31.076 31.076 30.216 0.860 RESID 79 (R): H 8.138 8.138 7.838 0.300 RESID 80 (H): N 119.522 119.522 118.385 1.137 RESID 80 (H): HA 4.740 4.740 4.749 -0.009 RESID 80 (H): CA 55.578 55.578 58.488 -2.910 RESID 80 (H): CB 29.341 29.341 33.169 -3.828 RESID 80 (H): H 8.478 8.478 7.967 0.511 RESID 81 (V): N 119.368 119.368 114.300 5.068 RESID 81 (V): HA 4.054 4.054 4.474 -0.420 RESID 81 (V): CA 63.132 63.132 62.953 0.179 RESID 81 (V): CB 32.762 32.762 32.901 -0.139 RESID 81 (V): H 8.209 8.209 8.121 0.088 RESID 82 (G): N 111.108 111.108 110.710 0.398 RESID 82 (G): CA 45.726 45.726 47.768 -2.042 RESID 82 (G): H 8.389 8.389 8.537 -0.148 RESID 83 (D): N 118.799 118.799 117.727 1.072 RESID 83 (D): HA 4.715 4.715 4.868 -0.153 RESID 83 (D): CA 53.480 53.480 54.067 -0.587 RESID 83 (D): CB 39.407 39.407 41.873 -2.466 RESID 83 (D): H 8.269 8.269 8.092 0.177 RESID 84 (L): N 121.654 121.654 120.577 1.077 RESID 84 (L): HA 4.275 4.275 4.647 -0.372 RESID 84 (L): CA 56.163 56.163 56.217 -0.054 RESID 84 (L): CB 42.404 42.404 42.887 -0.483 RESID 84 (L): H 8.242 8.242 7.826 0.416 RESID 85 (G): N 107.639 107.639 108.030 -0.391 RESID 85 (G): CA 45.956 45.956 47.449 -1.493 RESID 85 (G): H 8.227 8.227 8.043 0.184 RESID 86 (N): N 119.004 119.004 120.439 -1.435 RESID 86 (N): HA 4.635 4.635 4.468 0.167 RESID 86 (N): CA 53.478 53.478 55.668 -2.190 RESID 86 (N): CB 39.228 39.228 38.380 0.848 RESID 86 (N): H 8.209 8.209 8.236 -0.027 RESID 87 (V): N 119.635 119.635 117.284 2.351 RESID 87 (V): HA 4.111 4.111 3.757 0.354 RESID 87 (V): CA 63.635 63.635 66.009 -2.374 RESID 87 (V): CB 32.591 32.591 31.753 0.838 RESID 87 (V): H 7.983 7.983 7.532 0.451 RESID 88 (T): N 115.459 115.459 111.428 4.031 RESID 88 (T): HA 4.238 4.238 4.289 -0.051 RESID 88 (T): CA 63.217 63.217 64.647 -1.430 RESID 88 (T): CB 69.607 69.607 69.293 0.314 RESID 88 (T): H 8.003 8.003 7.720 0.283 RESID 89 (A): N 125.081 125.081 124.908 0.173 RESID 89 (A): HA 4.273 4.273 3.925 0.348 RESID 89 (A): CA 53.253 53.253 55.412 -2.159 RESID 89 (A): CB 19.299 19.299 18.509 0.790 RESID 89 (A): H 8.043 8.043 8.580 -0.537 RESID 90 (D): N 117.518 117.518 116.070 1.448 RESID 90 (D): HA 4.619 4.619 4.556 0.063 RESID 90 (D): CA 53.570 53.570 55.874 -2.304 RESID 90 (D): CB 38.694 38.694 41.270 -2.576 RESID 90 (D): H 8.179 8.179 7.893 0.286 RESID 91 (K): N 120.972 120.972 118.321 2.651 RESID 91 (K): HA 4.228 4.228 4.314 -0.086 RESID 91 (K): CA 57.634 57.634 56.837 0.797 RESID 91 (K): CB 32.822 32.822 33.269 -0.447 RESID 91 (K): H 8.157 8.157 7.777 0.380 RESID 92 (D): N 118.478 118.478 116.722 1.756 RESID 92 (D): HA 4.702 4.702 4.710 -0.008 RESID 92 (D): CA 53.654 53.654 54.325 -0.671 RESID 92 (D): CB 39.016 39.016 42.915 -3.899 RESID 92 (D): H 8.279 8.279 7.698 0.581 RESID 93 (G): N 108.203 108.203 108.428 -0.225 RESID 93 (G): CA 46.167 46.167 46.464 -0.297 RESID 93 (G): H 8.139 8.139 8.071 0.068 RESID 94 (V): N 118.536 118.536 118.419 0.117 RESID 94 (V): HA 4.057 4.057 4.155 -0.098 RESID 94 (V): CA 63.057 63.057 62.895 0.162 RESID 94 (V): CB 32.715 32.715 32.633 0.082 RESID 94 (V): H 7.859 7.859 8.260 -0.401 RESID 95 (A): N 125.166 125.166 124.665 0.501 RESID 95 (A): HA 4.309 4.309 3.933 0.376 RESID 95 (A): CA 53.109 53.109 55.818 -2.708 RESID 95 (A): CB 19.476 19.476 18.346 1.130 RESID 95 (A): H 8.196 8.196 8.947 -0.751 RESID 96 (D): N 117.621 117.621 117.536 0.085 RESID 96 (D): HA 4.593 4.593 4.558 0.035 RESID 96 (D): CA 54.431 54.431 56.063 -1.633 RESID 96 (D): CB 38.460 38.460 40.850 -2.390 RESID 96 (D): H 8.245 8.245 8.391 -0.146 RESID 97 (V): N 119.278 119.278 119.668 -0.390 RESID 97 (V): HA 4.052 4.052 3.698 0.354 RESID 97 (V): CA 63.665 63.665 65.710 -2.045 RESID 97 (V): CB 32.769 32.769 31.584 1.185 RESID 97 (V): H 7.930 7.930 7.955 -0.025 RESID 98 (S): N 118.013 118.013 115.107 2.906 RESID 98 (S): HA 4.555 4.555 4.146 0.409 RESID 98 (S): CA 59.409 59.409 61.393 -1.984 RESID 98 (S): CB 63.880 63.880 62.826 1.054 RESID 98 (S): H 8.150 8.150 8.260 -0.110 RESID 99 (I): N 124.033 124.033 123.378 0.655 RESID 99 (I): HA 3.911 3.911 4.232 -0.321 RESID 99 (I): CA 64.324 64.324 62.629 1.695 RESID 99 (I): CB 38.186 38.186 37.720 0.466 RESID 99 (I): H 8.491 8.491 7.756 0.735 RESID 100 (E): N 120.010 120.010 120.535 -0.525 RESID 100 (E): HA 4.193 4.193 3.969 0.224 RESID 100 (E): CA 59.558 59.558 59.724 -0.166 RESID 100 (E): CB 28.408 28.408 29.566 -1.158 RESID 100 (E): H 8.461 8.461 8.423 0.038 RESID 101 (D): N 116.738 116.738 118.544 -1.806 RESID 101 (D): HA 4.475 4.475 4.443 0.032 RESID 101 (D): CA 55.806 55.806 56.833 -1.027 RESID 101 (D): CB 37.959 37.959 40.845 -2.886 RESID 101 (D): H 8.299 8.299 8.340 -0.041 RESID 102 (S): N 116.719 116.719 111.690 5.029 RESID 102 (S): HA 4.326 4.326 4.312 0.014 RESID 102 (S): CA 62.145 62.145 60.535 1.610 RESID 102 (S): CB 63.514 63.514 63.516 -0.002 RESID 102 (S): H 7.996 7.996 7.760 0.236 RESID 103 (V): N 120.299 120.299 123.121 -2.822 RESID 103 (V): HA 3.919 3.919 3.670 0.249 RESID 103 (V): CA 65.982 65.982 65.456 0.527 RESID 103 (V): CB 32.248 32.248 31.537 0.711 RESID 103 (V): H 8.004 8.004 7.394 0.610 RESID 104 (I): N 119.637 119.637 119.108 0.529 RESID 104 (I): HA 4.250 4.250 3.735 0.515 RESID 104 (I): CA 63.961 63.961 63.719 0.242 RESID 104 (I): CB 38.444 38.444 37.722 0.722 RESID 104 (I): H 7.986 7.986 8.012 -0.026 RESID 105 (S): N 116.578 116.578 116.168 0.410 RESID 105 (S): HA 4.338 4.338 4.341 -0.003 RESID 105 (S): CA 60.792 60.792 62.154 -1.362 RESID 105 (S): CB 63.648 63.648 63.442 0.206 RESID 105 (S): H 7.991 7.991 7.979 0.012 RESID 106 (L): N 121.973 121.973 123.435 -1.462 RESID 106 (L): HA 4.333 4.333 4.554 -0.221 RESID 106 (L): CA 56.456 56.456 56.445 0.011 RESID 106 (L): CB 42.491 42.491 40.437 2.054 RESID 106 (L): H 8.064 8.064 8.627 -0.563 RESID 107 (S): N 113.080 113.080 116.049 -2.969 RESID 107 (S): HA 4.260 4.260 4.177 0.083 RESID 107 (S): CA 60.550 60.550 61.785 -1.236 RESID 107 (S): CB 64.082 64.082 62.460 1.622 RESID 107 (S): H 7.993 7.993 8.447 -0.454 RESID 108 (G): N 108.665 108.665 109.693 -1.028 RESID 108 (G): CA 46.201 46.201 46.766 -0.565 RESID 108 (G): H 8.076 8.076 8.068 0.008 RESID 109 (D): N 118.539 118.539 118.531 0.008 RESID 109 (D): HA 4.727 4.727 4.722 0.005 RESID 109 (D): CA 53.610 53.610 55.310 -1.700 RESID 109 (D): CB 38.530 38.530 41.413 -2.883 RESID 109 (D): H 8.149 8.149 7.815 0.334 RESID 110 (H): N 117.426 117.426 120.181 -2.755 RESID 110 (H): HA 4.645 4.645 4.277 0.368 RESID 110 (H): CA 56.234 56.234 60.395 -4.161 RESID 110 (H): CB 28.791 28.791 30.379 -1.588 RESID 110 (H): H 8.313 8.313 8.761 -0.448 RESID 111 (C): N 118.531 118.531 115.662 2.869 RESID 111 (C): HA 4.494 4.494 4.217 0.277 RESID 111 (C): CA 59.895 59.895 60.834 -0.939 RESID 111 (C): CB 27.733 27.733 27.235 0.498 RESID 111 (C): H 8.323 8.323 8.017 0.306 RESID 112 (I): N 121.659 121.659 119.203 2.456 RESID 112 (I): HA 4.260 4.260 4.101 0.159 RESID 112 (I): CA 63.080 63.080 62.484 0.596 RESID 112 (I): CB 39.145 39.145 38.810 0.334 RESID 112 (I): H 8.262 8.262 7.564 0.698 RESID 113 (I): N 121.470 121.470 119.484 1.986 RESID 113 (I): HA 4.272 4.272 3.985 0.287 RESID 113 (I): CA 63.124 63.124 64.547 -1.423 RESID 113 (I): CB 38.950 38.950 38.350 0.600 RESID 113 (I): H 8.035 8.035 8.594 -0.559 RESID 114 (G): N 109.354 109.354 108.540 0.814 RESID 114 (G): CA 46.707 46.707 46.810 -0.103 RESID 114 (G): H 8.272 8.272 7.937 0.335 RESID 115 (R): N 119.411 119.411 120.470 -1.059 RESID 115 (R): HA 4.219 4.219 4.119 0.100 RESID 115 (R): CA 58.168 58.168 58.533 -0.366 RESID 115 (R): CB 30.771 30.771 29.974 0.796 RESID 115 (R): H 8.067 8.067 7.713 0.354 RESID 116 (T): N 113.652 113.652 112.832 0.820 RESID 116 (T): HA 4.305 4.305 4.349 -0.044 RESID 116 (T): CA 63.696 63.696 64.876 -1.179 RESID 116 (T): CB 69.290 69.290 70.197 -0.907 RESID 116 (T): H 7.967 7.967 7.649 0.318 RESID 117 (L): N 122.537 122.537 120.770 1.767 RESID 117 (L): HA 4.295 4.295 4.265 0.030 RESID 117 (L): CA 57.340 57.340 57.023 0.318 RESID 117 (L): CB 42.470 42.470 42.238 0.232 RESID 117 (L): H 8.012 8.012 7.466 0.546 RESID 118 (V): N 118.309 118.309 119.934 -1.625 RESID 118 (V): HA 3.947 3.947 3.723 0.224 RESID 118 (V): CA 64.736 64.736 66.004 -1.268 RESID 118 (V): CB 32.395 32.395 32.043 0.352 RESID 118 (V): H 7.798 7.798 7.774 0.024 RESID 119 (V): N 118.602 118.602 116.295 2.307 RESID 119 (V): HA 3.966 3.966 4.053 -0.087 RESID 119 (V): CA 64.380 64.380 61.920 2.460 RESID 119 (V): CB 32.410 32.410 30.539 1.871 RESID 119 (V): H 7.964 7.964 8.233 -0.269 RESID 120 (H): N 120.013 120.013 119.364 0.649 RESID 120 (H): HA 4.599 4.599 4.278 0.321 RESID 120 (H): CA 56.118 56.118 59.005 -2.887 RESID 120 (H): CB 29.049 29.049 29.390 -0.341 RESID 120 (H): H 8.458 8.458 7.771 0.687 RESID 121 (E): N 120.530 120.530 119.356 1.174 RESID 121 (E): HA 4.315 4.315 3.679 0.636 RESID 121 (E): CA 56.331 56.331 58.574 -2.243 RESID 121 (E): CB 29.176 29.176 28.951 0.225 RESID 121 (E): H 8.198 8.198 8.364 -0.166 RESID 122 (K): CA 56.472 56.472 56.226 0.246 RESID 122 (K): CB 32.762 32.762 34.488 -1.726 RESID 123 (A): N 123.382 123.382 121.854 1.528 RESID 123 (A): HA 4.237 4.237 4.337 -0.100 RESID 123 (A): CA 53.525 53.525 55.033 -1.508 RESID 123 (A): CB 19.169 19.169 19.295 -0.126 RESID 123 (A): H 8.098 8.098 8.322 -0.224 RESID 124 (D): N 116.914 116.914 117.267 -0.353 RESID 124 (D): HA 4.577 4.577 4.864 -0.287 RESID 124 (D): CA 53.752 53.752 55.633 -1.881 RESID 124 (D): CB 38.736 38.736 42.816 -4.080 RESID 124 (D): H 8.138 8.138 7.896 0.242 RESID 125 (D): HA 4.637 4.637 4.349 0.288 RESID 125 (D): CA 53.751 53.751 57.320 -3.569 RESID 125 (D): CB 38.864 38.864 40.945 -2.081 RESID 126 (L): N 121.184 121.184 119.693 1.491 RESID 126 (L): HA 4.276 4.276 4.381 -0.105 RESID 126 (L): CA 56.027 56.027 54.924 1.103 RESID 126 (L): CB 42.463 42.463 42.498 -0.035 RESID 126 (L): H 7.995 7.995 8.010 -0.015 RESID 127 (G): N 108.377 108.377 106.865 1.512 RESID 127 (G): CA 45.723 45.723 46.323 -0.600 RESID 127 (G): H 8.276 8.276 7.928 0.348 RESID 128 (K): N 120.480 120.480 118.153 2.327 RESID 128 (K): HA 4.332 4.332 4.564 -0.232 RESID 128 (K): CA 56.648 56.648 57.246 -0.598 RESID 128 (K): CB 33.143 33.143 32.839 0.304 RESID 128 (K): H 8.031 8.031 7.863 0.168 RESID 129 (G): N 109.496 109.496 107.111 2.385 RESID 129 (G): CA 45.608 45.608 47.150 -1.542 RESID 129 (G): H 8.369 8.369 8.328 0.041 RESID 130 (G): N 108.473 108.473 104.405 4.068 RESID 130 (G): CA 45.618 45.618 44.249 1.369 RESID 130 (G): H 8.172 8.172 7.516 0.656 RESID 131 (N): N 118.665 118.665 117.303 1.362 RESID 131 (N): HA 4.625 4.625 4.865 -0.240 RESID 131 (N): CA 53.599 53.599 54.436 -0.837 RESID 131 (N): CB 39.156 39.156 41.316 -2.160 RESID 131 (N): H 8.272 8.272 7.690 0.582 RESID 132 (E): N 120.426 120.426 119.131 1.295 RESID 132 (E): HA 4.290 4.290 4.426 -0.136 RESID 132 (E): CA 56.638 56.638 57.877 -1.239 RESID 132 (E): CB 28.884 28.884 31.975 -3.091 RESID 132 (E): H 8.350 8.350 8.571 -0.221 RESID 133 (E): N 120.132 120.132 119.493 0.639 RESID 133 (E): HA 4.271 4.271 4.311 -0.040 RESID 133 (E): CA 57.458 57.458 57.434 0.024 RESID 133 (E): CB 28.962 28.962 30.775 -1.813 RESID 133 (E): H 8.109 8.109 8.130 -0.021 RESID 134 (S): N 116.326 116.326 111.357 4.969 RESID 134 (S): HA 4.468 4.468 4.727 -0.259 RESID 134 (S): CA 58.970 58.970 57.297 1.673 RESID 134 (S): CB 64.010 64.010 64.225 -0.215 RESID 134 (S): H 8.211 8.211 7.807 0.404 RESID 135 (T): N 115.092 115.092 119.579 -4.487 RESID 135 (T): HA 4.235 4.235 3.972 0.263 RESID 135 (T): CA 62.597 62.597 64.621 -2.024 RESID 135 (T): CB 69.912 69.912 68.034 1.878 RESID 135 (T): H 7.993 7.993 8.816 -0.823 RESID 136 (K): N 123.018 123.018 117.852 5.166 RESID 136 (K): HA 4.371 4.371 4.543 -0.172 RESID 136 (K): CA 56.923 56.923 56.782 0.141 RESID 136 (K): CB 33.110 33.110 33.940 -0.830 RESID 136 (K): H 8.224 8.224 7.955 0.269 RESID 137 (T): N 113.024 113.024 116.453 -3.429 RESID 137 (T): HA 4.343 4.343 4.160 0.183 RESID 137 (T): CA 62.212 62.212 66.017 -3.805 RESID 137 (T): CB 70.003 70.003 68.613 1.390 RESID 137 (T): H 7.912 7.912 8.225 -0.313 RESID 138 (G): N 110.595 110.595 106.168 4.427 RESID 138 (G): CA 45.787 45.787 45.736 0.051 RESID 138 (G): H 8.263 8.263 8.383 -0.120 RESID 139 (N): N 118.792 118.792 115.195 3.597 RESID 139 (N): HA 4.708 4.708 4.693 0.015 RESID 139 (N): CA 53.628 53.628 53.717 -0.089 RESID 139 (N): CB 39.366 39.366 39.165 0.201 RESID 139 (N): H 8.266 8.266 7.779 0.487 RESID 140 (A): N 124.208 124.208 122.313 1.895 RESID 140 (A): HA 4.228 4.228 4.285 -0.057 RESID 140 (A): CA 53.719 53.719 53.577 0.142 RESID 140 (A): CB 19.334 19.334 18.848 0.486 RESID 140 (A): H 8.387 8.387 8.350 0.037 RESID 141 (G): N 106.851 106.851 104.698 2.153 RESID 141 (G): CA 46.098 46.098 45.847 0.251 RESID 141 (G): H 8.403 8.403 7.700 0.703 RESID 142 (S): N 115.496 115.496 118.966 -3.470 RESID 142 (S): HA 4.400 4.400 4.377 0.023 RESID 142 (S): CA 59.110 59.110 57.167 1.943 RESID 142 (S): CB 64.052 64.052 62.060 1.992 RESID 142 (S): H 8.052 8.052 8.046 0.006 RESID 143 (R): N 123.130 123.130 121.078 2.052 RESID 143 (R): HA 4.236 4.236 4.136 0.100 RESID 143 (R): CA 57.767 57.767 58.554 -0.787 RESID 143 (R): CB 30.750 30.750 30.142 0.608 RESID 143 (R): H 8.441 8.441 8.321 0.120 RESID 144 (L): N 120.508 120.508 118.241 2.267 RESID 144 (L): HA 4.219 4.219 4.226 -0.007 RESID 144 (L): CA 56.368 56.368 57.638 -1.270 RESID 144 (L): CB 42.516 42.516 42.453 0.063 RESID 144 (L): H 8.161 8.161 7.918 0.242 RESID 145 (A): N 121.958 121.958 120.069 1.889 RESID 145 (A): HA 4.191 4.191 4.295 -0.104 RESID 145 (A): CA 53.837 53.837 54.104 -0.267 RESID 145 (A): CB 19.172 19.172 18.541 0.631 RESID 145 (A): H 8.069 8.069 8.053 0.016 RESID 146 (C): N 115.264 115.264 115.936 -0.672 RESID 146 (C): HA 4.331 4.331 4.546 -0.215 RESID 146 (C): CA 60.384 60.384 59.604 0.780 RESID 146 (C): CB 27.843 27.843 28.826 -0.983 RESID 146 (C): H 8.082 8.082 7.781 0.301 RESID 147 (G): N 109.244 109.244 107.191 2.053 RESID 147 (G): CA 46.034 46.034 44.746 1.288 RESID 147 (G): H 8.252 8.252 7.720 0.532 RESID 148 (V): CA 64.211 64.211 65.137 -0.926 RESID 148 (V): CB 32.521 32.521 31.740 0.781 RESID 149 (I): N 119.276 119.276 112.718 6.558 RESID 149 (I): HA 4.035 4.035 4.485 -0.450 RESID 149 (I): CA 62.543 62.543 58.841 3.702 RESID 149 (I): CB 38.707 38.707 37.055 1.652 RESID 149 (I): H 7.855 7.855 7.379 0.476 RESID 150 (G): N 108.750 108.750 109.883 -1.133 RESID 150 (G): CA 46.177 46.177 46.512 -0.335 RESID 150 (G): H 8.038 8.038 8.357 -0.319 RESID 151 (I): N 119.333 119.333 117.921 1.412 RESID 151 (I): HA 4.029 4.029 3.915 0.114 RESID 151 (I): CA 62.637 62.637 62.950 -0.313 RESID 151 (I): CB 38.735 38.735 36.884 1.851 RESID 151 (I): H 7.901 7.901 7.271 0.630 RESID 152 (A): N 122.591 122.591 121.292 1.299 RESID 152 (A): HA 4.194 4.194 4.245 -0.051 RESID 152 (A): CA 53.547 53.547 53.273 0.274 RESID 152 (A): CB 19.272 19.272 19.242 0.030 RESID 152 (A): H 8.105 8.105 8.168 -0.063 N HA C CA CB H RESID 3 (K): -1.308 0.018 ----- -0.946 1.062 -0.616 RESID 4 (A): 2.110 -0.033 ----- -0.805 0.882 0.233 RESID 5 (V): 0.599 0.047 ----- -0.599 0.839 0.250 RESID 6 (C): 3.337 0.479 ----- -4.047 0.436 0.424 RESID 7 (V): 2.946 0.232 ----- -1.859 0.656 0.489 RESID 8 (L): 6.237 0.074 ----- -1.294 0.438 -0.015 RESID 9 (K): 4.212 -0.127 ----- 0.178 -0.608 0.032 RESID 10 (G): 0.464 ----- ----- 0.444 ----- 0.941 RESID 11 (D): -3.695 0.081 ----- -0.640 -2.035 0.211 RESID 12 (G): 0.075 ----- ----- 2.666 ----- 0.320 RESID 13 (P): ----- -0.082 ----- 2.644 2.166 ----- RESID 14 (V): 0.185 0.061 ----- 0.956 0.450 -0.078 RESID 15 (Q): -1.562 -0.138 ----- 0.898 1.451 -0.099 RESID 16 (G): -2.093 ----- ----- 0.503 ----- 0.385 RESID 17 (I): -1.028 0.200 ----- -0.392 0.315 0.425 RESID 18 (I): 1.441 0.075 ----- -0.192 0.083 -0.057 RESID 19 (N): 0.947 -0.067 ----- -0.089 0.166 0.987 RESID 20 (F): -1.504 0.044 ----- 0.678 0.337 -0.489 RESID 21 (E): 0.329 0.360 ----- -0.010 -1.109 0.068 RESID 22 (Q): -0.903 0.007 ----- -0.018 1.025 0.193 RESID 23 (K): 2.068 0.012 ----- 0.069 0.399 0.172 RESID 24 (E): 1.080 -0.118 ----- -0.387 -1.484 0.463 RESID 25 (S): -2.892 0.248 ----- -2.380 1.034 -0.713 RESID 26 (N): 1.879 0.053 ----- 0.629 0.081 -0.305 RESID 27 (G): -2.175 ----- ----- 1.240 ----- 0.089 RESID 28 (P): ----- ----- ----- -0.192 0.600 ----- RESID 29 (V): 4.767 0.203 ----- -1.415 1.300 -0.201 RESID 30 (K): 4.593 0.140 ----- -1.358 -0.214 0.294 RESID 31 (V): 2.066 -0.034 ----- -0.296 0.593 0.733 RESID 32 (W): -1.054 -0.177 ----- -1.245 -0.248 -0.983 RESID 33 (G): -0.327 ----- ----- 0.098 ----- 0.359 RESID 34 (S): 0.639 0.162 ----- 0.713 0.804 0.494 RESID 35 (I): -0.799 0.231 ----- 1.251 2.138 0.599 RESID 36 (K): ----- ----- ----- -1.851 2.164 ----- RESID 37 (G): -0.784 ----- ----- 0.152 ----- 0.611 RESID 38 (L): 1.746 0.047 ----- -0.272 1.817 -0.435 RESID 39 (T): -6.499 0.267 ----- -1.510 0.844 0.348 RESID 40 (E): -1.180 0.038 ----- -0.759 -1.180 0.197 RESID 41 (G): -0.799 ----- ----- -1.140 ----- 0.216 RESID 42 (L): 3.464 -0.130 ----- -0.586 0.881 0.028 RESID 43 (H): 0.320 -0.234 ----- -0.502 -2.767 0.447 RESID 44 (G): 2.395 ----- ----- 0.020 ----- -0.215 RESID 45 (F): -1.053 -0.121 ----- -0.469 -0.714 -0.413 RESID 46 (H): -0.535 0.300 ----- -4.248 -0.778 0.156 RESID 47 (V): 6.367 -0.116 ----- 1.344 0.907 0.150 RESID 48 (H): -0.755 -0.161 ----- -2.578 -3.718 0.555 RESID 49 (E): 1.146 -0.190 ----- ----- ----- 0.237 RESID 50 (F): 2.583 0.178 ----- -0.849 -1.535 0.126 RESID 51 (G): -0.355 ----- ----- 1.137 ----- 0.989 RESID 52 (D): -0.652 0.268 ----- -1.723 -1.891 -0.148 RESID 53 (N): -0.864 -0.237 ----- -0.039 -0.737 0.338 RESID 54 (T): -0.039 0.306 ----- -2.749 1.649 -0.476 RESID 55 (A): 1.212 -0.118 ----- 0.448 -2.057 0.046 RESID 56 (G): 0.938 ----- ----- -0.512 ----- -0.127 RESID 57 (C): -2.816 0.522 ----- -2.390 0.839 -1.074 RESID 58 (T): 5.280 0.050 ----- -0.608 -0.160 0.156 RESID 59 (S): 1.762 -0.070 ----- 0.664 0.109 0.231 RESID 60 (A): 2.980 0.367 ----- -1.201 1.976 -0.368 RESID 61 (G): 1.570 ----- ----- 0.146 ----- -0.143 RESID 62 (P): ----- ----- ----- -2.420 2.472 ----- RESID 63 (H): 6.314 0.258 ----- -1.484 -2.825 0.464 RESID 64 (F): 4.379 -0.264 ----- 0.223 -1.908 0.279 RESID 65 (N): -0.335 -0.100 ----- -0.963 0.630 -0.342 RESID 66 (P): ----- ----- ----- 0.496 2.605 ----- RESID 67 (L): 3.385 -0.440 ----- 0.677 -0.261 0.233 RESID 68 (S): -0.176 -0.126 ----- 0.300 -0.173 0.286 RESID 69 (R): -0.072 0.320 ----- 0.061 0.654 -0.273 RESID 70 (K): 3.436 0.255 ----- 0.064 1.759 0.675 RESID 71 (H): 2.497 0.396 ----- -3.207 -0.244 -0.131 RESID 72 (G): 6.819 ----- ----- 0.114 ----- 0.165 RESID 73 (G): -0.229 ----- ----- -0.787 ----- 0.354 RESID 74 (P): ----- ----- ----- -0.413 0.548 ----- RESID 75 (K): 7.008 0.335 ----- -2.053 2.196 -0.151 RESID 76 (D): 1.714 -0.033 ----- -1.163 -1.260 0.296 RESID 77 (E): 1.046 -0.043 ----- -1.270 -1.566 0.674 RESID 78 (E): -1.180 0.307 ----- -3.047 -0.511 -0.400 RESID 79 (R): 5.610 -0.306 ----- 0.561 0.860 0.300 RESID 80 (H): 1.137 -0.009 ----- -2.910 -3.828 0.511 RESID 81 (V): 5.068 -0.420 ----- 0.179 -0.139 0.088 RESID 82 (G): 0.398 ----- ----- -2.042 ----- -0.148 RESID 83 (D): 1.072 -0.153 ----- -0.587 -2.466 0.177 RESID 84 (L): 1.077 -0.372 ----- -0.054 -0.483 0.416 RESID 85 (G): -0.391 ----- ----- -1.493 ----- 0.184 RESID 86 (N): -1.435 0.167 ----- -2.190 0.848 -0.027 RESID 87 (V): 2.351 0.354 ----- -2.374 0.838 0.451 RESID 88 (T): 4.031 -0.051 ----- -1.430 0.314 0.283 RESID 89 (A): 0.173 0.348 ----- -2.159 0.790 -0.537 RESID 90 (D): 1.448 0.063 ----- -2.304 -2.576 0.286 RESID 91 (K): 2.651 -0.086 ----- 0.797 -0.447 0.380 RESID 92 (D): 1.756 -0.008 ----- -0.671 -3.899 0.581 RESID 93 (G): -0.225 ----- ----- -0.297 ----- 0.068 RESID 94 (V): 0.117 -0.098 ----- 0.162 0.082 -0.401 RESID 95 (A): 0.501 0.376 ----- -2.708 1.130 -0.751 RESID 96 (D): 0.085 0.035 ----- -1.633 -2.390 -0.146 RESID 97 (V): -0.390 0.354 ----- -2.045 1.185 -0.025 RESID 98 (S): 2.906 0.409 ----- -1.984 1.054 -0.110 RESID 99 (I): 0.655 -0.321 ----- 1.695 0.466 0.735 RESID 100 (E): -0.525 0.224 ----- -0.166 -1.158 0.038 RESID 101 (D): -1.806 0.032 ----- -1.027 -2.886 -0.041 RESID 102 (S): 5.029 0.014 ----- 1.610 -0.002 0.236 RESID 103 (V): -2.822 0.249 ----- 0.527 0.711 0.610 RESID 104 (I): 0.529 0.515 ----- 0.242 0.722 -0.026 RESID 105 (S): 0.410 -0.003 ----- -1.362 0.206 0.012 RESID 106 (L): -1.462 -0.221 ----- 0.011 2.054 -0.563 RESID 107 (S): -2.969 0.083 ----- -1.236 1.622 -0.454 RESID 108 (G): -1.028 ----- ----- -0.565 ----- 0.008 RESID 109 (D): 0.008 0.005 ----- -1.700 -2.883 0.334 RESID 110 (H): -2.755 0.368 ----- -4.161 -1.588 -0.448 RESID 111 (C): 2.869 0.277 ----- -0.939 0.498 0.306 RESID 112 (I): 2.456 0.159 ----- 0.596 0.334 0.698 RESID 113 (I): 1.986 0.287 ----- -1.423 0.600 -0.559 RESID 114 (G): 0.814 ----- ----- -0.103 ----- 0.335 RESID 115 (R): -1.059 0.100 ----- -0.366 0.796 0.354 RESID 116 (T): 0.820 -0.044 ----- -1.179 -0.907 0.318 RESID 117 (L): 1.767 0.030 ----- 0.318 0.232 0.546 RESID 118 (V): -1.625 0.224 ----- -1.268 0.352 0.024 RESID 119 (V): 2.307 -0.087 ----- 2.460 1.871 -0.269 RESID 120 (H): 0.649 0.321 ----- -2.887 -0.341 0.687 RESID 121 (E): 1.174 0.636 ----- -2.243 0.225 -0.166 RESID 122 (K): ----- ----- ----- 0.246 -1.726 ----- RESID 123 (A): 1.528 -0.100 ----- -1.508 -0.126 -0.224 RESID 124 (D): -0.353 -0.287 ----- -1.881 -4.080 0.242 RESID 125 (D): ----- 0.288 ----- -3.569 -2.081 ----- RESID 126 (L): 1.491 -0.105 ----- 1.103 -0.035 -0.015 RESID 127 (G): 1.512 ----- ----- -0.600 ----- 0.348 RESID 128 (K): 2.327 -0.232 ----- -0.598 0.304 0.168 RESID 129 (G): 2.385 ----- ----- -1.542 ----- 0.041 RESID 130 (G): 4.068 ----- ----- 1.369 ----- 0.656 RESID 131 (N): 1.362 -0.240 ----- -0.837 -2.160 0.582 RESID 132 (E): 1.295 -0.136 ----- -1.239 -3.091 -0.221 RESID 133 (E): 0.639 -0.040 ----- 0.024 -1.813 -0.021 RESID 134 (S): 4.969 -0.259 ----- 1.673 -0.215 0.404 RESID 135 (T): -4.487 0.263 ----- -2.024 1.878 -0.823 RESID 136 (K): 5.166 -0.172 ----- 0.141 -0.830 0.269 RESID 137 (T): -3.429 0.183 ----- -3.805 1.390 -0.313 RESID 138 (G): 4.427 ----- ----- 0.051 ----- -0.120 RESID 139 (N): 3.597 0.015 ----- -0.089 0.201 0.487 RESID 140 (A): 1.895 -0.057 ----- 0.142 0.486 0.037 RESID 141 (G): 2.153 ----- ----- 0.251 ----- 0.703 RESID 142 (S): -3.470 0.023 ----- 1.943 1.992 0.006 RESID 143 (R): 2.052 0.100 ----- -0.787 0.608 0.120 RESID 144 (L): 2.267 -0.007 ----- -1.270 0.063 0.242 RESID 145 (A): 1.889 -0.104 ----- -0.267 0.631 0.016 RESID 146 (C): -0.672 -0.215 ----- 0.780 -0.983 0.301 RESID 147 (G): 2.053 ----- ----- 1.288 ----- 0.532 RESID 148 (V): ----- ----- ----- -0.926 0.781 ----- RESID 149 (I): 6.558 -0.450 ----- 3.702 1.652 0.476 RESID 150 (G): -1.133 ----- ----- -0.335 ----- -0.319 RESID 151 (I): 1.412 0.114 ----- -0.313 1.851 0.630 RESID 152 (A): 1.299 -0.051 ----- 0.274 0.030 -0.063 DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 142 Average Difference: -1.020 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 153 Average Difference: -0.062 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.496 ppm Count: 150 Average Difference: 0.577 +/- 1.385 ppm DATA CS_STAT_INFO CB RMS: 1.472 ppm Count: 125 Average Difference: 0.042 +/- 1.477 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 142 Average Difference: -0.113 +/- 0.395 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.878 113.878 113.309 0.569 RESID 2 (T): HA 4.269 4.269 4.677 -0.408 RESID 2 (T): CA 62.596 62.596 61.401 1.195 RESID 2 (T): CB 70.023 70.023 71.169 -1.146 RESID 2 (T): H 8.104 8.104 7.928 0.176 RESID 3 (K): N 123.121 123.121 122.164 0.957 RESID 3 (K): HA 4.273 4.273 4.450 -0.177 RESID 3 (K): CA 57.104 57.104 56.591 0.513 RESID 3 (K): CB 33.257 33.257 31.249 2.008 RESID 3 (K): H 8.253 8.253 8.777 -0.524 RESID 4 (A): N 124.237 124.237 123.254 0.983 RESID 4 (A): HA 4.247 4.247 4.341 -0.094 RESID 4 (A): CA 53.390 53.390 53.706 -0.316 RESID 4 (A): CB 19.486 19.486 19.911 -0.425 RESID 4 (A): H 8.231 8.231 7.510 0.721 RESID 5 (V): N 117.324 117.324 117.809 -0.485 RESID 5 (V): HA 3.984 3.984 3.695 0.289 RESID 5 (V): CA 63.495 63.495 65.276 -1.781 RESID 5 (V): CB 32.777 32.777 31.855 0.922 RESID 5 (V): H 7.938 7.938 7.563 0.375 RESID 6 (C): N 121.485 121.485 117.605 3.880 RESID 6 (C): HA 4.585 4.585 4.054 0.531 RESID 6 (C): CA 59.774 59.774 63.354 -3.580 RESID 6 (C): CB 27.804 27.804 26.996 0.808 RESID 6 (C): H 8.192 8.192 7.617 0.575 RESID 7 (V): N 121.087 121.087 120.985 0.102 RESID 7 (V): HA 4.038 4.038 3.678 0.360 RESID 7 (V): CA 63.662 63.662 66.537 -2.875 RESID 7 (V): CB 32.544 32.544 32.024 0.520 RESID 7 (V): H 8.043 8.043 7.418 0.625 RESID 8 (L): N 122.536 122.536 112.533 10.003 RESID 8 (L): HA 4.284 4.284 4.339 -0.055 RESID 8 (L): CA 55.722 55.722 56.469 -0.747 RESID 8 (L): CB 42.121 42.121 41.124 0.997 RESID 8 (L): H 8.011 8.011 7.506 0.505 RESID 9 (K): N 120.294 120.294 116.409 3.885 RESID 9 (K): HA 4.323 4.323 4.544 -0.221 RESID 9 (K): CA 56.676 56.676 56.269 0.407 RESID 9 (K): CB 33.032 33.032 33.776 -0.744 RESID 9 (K): H 8.002 8.002 7.496 0.506 RESID 10 (G): N 109.728 109.728 107.621 2.107 RESID 10 (G): CA 45.631 45.631 46.572 -0.941 RESID 10 (G): H 8.398 8.398 7.829 0.569 RESID 11 (D): N 118.485 118.485 125.102 -6.617 RESID 11 (D): HA 4.731 4.731 4.748 -0.017 RESID 11 (D): CA 53.394 53.394 53.983 -0.589 RESID 11 (D): CB 39.189 39.189 40.401 -1.212 RESID 11 (D): H 8.173 8.173 8.057 0.116 RESID 12 (G): N 109.050 109.050 107.066 1.984 RESID 12 (G): CA 46.409 46.409 43.780 2.629 RESID 12 (G): H 8.388 8.388 7.367 1.021 RESID 13 (P): HA 4.417 4.417 4.680 -0.263 RESID 13 (P): CA 64.874 64.874 62.265 2.609 RESID 13 (P): CB 32.400 32.400 32.779 -0.379 RESID 14 (V): N 116.944 116.944 119.788 -2.844 RESID 14 (V): HA 3.756 3.756 3.684 0.072 RESID 14 (V): CA 65.860 65.860 64.879 0.981 RESID 14 (V): CB 31.773 31.773 31.705 0.068 RESID 14 (V): H 7.951 7.951 8.493 -0.542 RESID 15 (Q): N 120.020 120.020 120.812 -0.792 RESID 15 (Q): HA 3.977 3.977 4.150 -0.173 RESID 15 (Q): CA 58.770 58.770 58.537 0.233 RESID 15 (Q): CB 28.499 28.499 27.652 0.847 RESID 15 (Q): H 8.261 8.261 8.489 -0.228 RESID 16 (G): N 106.677 106.677 108.522 -1.845 RESID 16 (G): CA 47.182 47.182 46.621 0.561 RESID 16 (G): H 8.269 8.269 8.438 -0.169 RESID 17 (I): N 121.945 121.945 122.573 -0.628 RESID 17 (I): HA 3.881 3.881 4.043 -0.162 RESID 17 (I): CA 64.841 64.841 62.011 2.830 RESID 17 (I): CB 38.311 38.311 37.503 0.808 RESID 17 (I): H 7.937 7.937 7.678 0.259 RESID 18 (I): N 120.783 120.783 118.471 2.312 RESID 18 (I): HA 3.757 3.757 3.628 0.129 RESID 18 (I): CA 64.974 64.974 65.430 -0.456 RESID 18 (I): CB 38.064 38.064 37.237 0.827 RESID 18 (I): H 8.020 8.020 7.558 0.462 RESID 19 (N): N 118.486 118.486 117.797 0.689 RESID 19 (N): HA 4.487 4.487 4.609 -0.122 RESID 19 (N): CA 55.920 55.920 54.888 1.032 RESID 19 (N): CB 38.571 38.571 38.312 0.259 RESID 19 (N): H 8.390 8.390 7.918 0.472 RESID 20 (F): N 120.505 120.505 122.263 -1.758 RESID 20 (F): HA 4.292 4.292 4.296 -0.004 RESID 20 (F): CA 61.311 61.311 60.823 0.488 RESID 20 (F): CB 39.704 39.704 39.807 -0.103 RESID 20 (F): H 8.046 8.046 7.938 0.108 RESID 21 (E): N 118.577 118.577 118.800 -0.223 RESID 21 (E): HA 3.875 3.875 3.739 0.136 RESID 21 (E): CA 59.172 59.172 59.106 0.066 RESID 21 (E): CB 28.011 28.011 28.657 -0.646 RESID 21 (E): H 8.410 8.410 8.424 -0.014 RESID 22 (Q): N 117.667 117.667 118.801 -1.134 RESID 22 (Q): HA 4.017 4.017 3.997 0.020 RESID 22 (Q): CA 58.262 58.262 59.020 -0.758 RESID 22 (Q): CB 29.152 29.152 28.644 0.508 RESID 22 (Q): H 8.176 8.176 7.791 0.385 RESID 23 (K): N 119.015 119.015 118.412 0.603 RESID 23 (K): HA 4.182 4.182 4.041 0.141 RESID 23 (K): CA 57.936 57.936 58.752 -0.816 RESID 23 (K): CB 33.006 33.006 32.264 0.742 RESID 23 (K): H 7.764 7.764 7.615 0.149 RESID 24 (E): N 118.042 118.042 117.666 0.376 RESID 24 (E): HA 4.274 4.274 4.361 -0.087 RESID 24 (E): CA 56.296 56.296 56.477 -0.181 RESID 24 (E): CB 28.680 28.680 29.960 -1.280 RESID 24 (E): H 7.840 7.840 7.654 0.186 RESID 25 (S): N 114.748 114.748 118.377 -3.629 RESID 25 (S): HA 4.289 4.289 4.036 0.253 RESID 25 (S): CA 59.599 59.599 61.750 -2.151 RESID 25 (S): CB 64.003 64.003 62.853 1.149 RESID 25 (S): H 7.939 7.939 8.684 -0.745 RESID 26 (N): N 119.394 119.394 116.356 3.038 RESID 26 (N): HA 4.768 4.768 4.706 0.062 RESID 26 (N): CA 53.617 53.617 52.425 1.192 RESID 26 (N): CB 39.383 39.383 38.954 0.429 RESID 26 (N): H 8.143 8.143 8.113 0.030 RESID 27 (G): N 108.224 108.224 108.859 -0.635 RESID 27 (G): CA 46.080 46.080 44.224 1.856 RESID 27 (G): H 8.104 8.104 7.587 0.517 RESID 28 (P): CA 64.690 64.690 62.635 2.055 RESID 28 (P): CB 32.442 32.442 32.160 0.282 RESID 29 (V): N 120.143 120.143 120.940 -0.797 RESID 29 (V): HA 3.935 3.935 3.721 0.214 RESID 29 (V): CA 64.369 64.369 66.025 -1.656 RESID 29 (V): CB 32.367 32.367 31.283 1.084 RESID 29 (V): H 7.885 7.885 8.278 -0.393 RESID 30 (K): N 123.773 123.773 118.109 5.664 RESID 30 (K): HA 4.313 4.313 3.997 0.316 RESID 30 (K): CA 57.700 57.700 58.689 -0.989 RESID 30 (K): CB 32.595 32.595 31.629 0.966 RESID 30 (K): H 8.285 8.285 7.980 0.305 RESID 31 (V): N 119.334 119.334 118.882 0.452 RESID 31 (V): HA 3.862 3.862 4.048 -0.186 RESID 31 (V): CA 65.211 65.211 64.565 0.646 RESID 31 (V): CB 32.386 32.386 32.742 -0.355 RESID 31 (V): H 8.115 8.115 7.887 0.228 RESID 32 (W): N 121.043 121.043 122.958 -1.915 RESID 32 (W): HA 4.553 4.553 4.302 0.251 RESID 32 (W): CA 59.589 59.589 59.738 -0.149 RESID 32 (W): CB 29.984 29.984 30.053 -0.069 RESID 32 (W): H 8.133 8.133 8.876 -0.743 RESID 33 (G): N 105.149 105.149 105.782 -0.633 RESID 33 (G): CA 47.162 47.162 47.371 -0.209 RESID 33 (G): H 8.239 8.239 8.473 -0.234 RESID 34 (S): N 116.819 116.819 115.614 1.205 RESID 34 (S): HA 4.419 4.419 4.306 0.113 RESID 34 (S): CA 61.268 61.268 60.499 0.769 RESID 34 (S): CB 63.858 63.858 63.353 0.505 RESID 34 (S): H 7.846 7.846 7.948 -0.102 RESID 35 (I): N 120.825 120.825 121.326 -0.501 RESID 35 (I): HA 3.866 3.866 3.911 -0.045 RESID 35 (I): CA 64.313 64.313 61.759 2.554 RESID 35 (I): CB 38.571 38.571 37.364 1.207 RESID 35 (I): H 7.964 7.964 7.047 0.917 RESID 36 (K): CA 57.121 57.121 57.478 -0.357 RESID 36 (K): CB 33.285 33.285 33.157 0.128 RESID 37 (G): N 106.687 106.687 108.249 -1.562 RESID 37 (G): CA 46.772 46.772 45.046 1.726 RESID 37 (G): H 8.085 8.085 7.460 0.625 RESID 38 (L): N 121.071 121.071 120.232 0.839 RESID 38 (L): HA 4.183 4.183 4.040 0.143 RESID 38 (L): CA 57.571 57.571 57.991 -0.420 RESID 38 (L): CB 42.741 42.741 40.799 1.942 RESID 38 (L): H 7.844 7.844 7.876 -0.032 RESID 39 (T): N 108.195 108.195 114.772 -6.577 RESID 39 (T): HA 4.272 4.272 3.940 0.332 RESID 39 (T): CA 64.657 64.657 66.149 -1.492 RESID 39 (T): CB 69.276 69.276 68.176 1.100 RESID 39 (T): H 7.892 7.892 8.150 -0.258 RESID 40 (E): N 120.435 120.435 121.769 -1.334 RESID 40 (E): HA 4.174 4.174 4.178 -0.004 RESID 40 (E): CA 57.983 57.983 58.518 -0.535 RESID 40 (E): CB 28.276 28.276 29.465 -1.189 RESID 40 (E): H 7.795 7.795 7.794 0.001 RESID 41 (G): N 107.307 107.307 108.520 -1.213 RESID 41 (G): CA 46.026 46.026 47.329 -1.303 RESID 41 (G): H 8.121 8.121 8.443 -0.322 RESID 42 (L): N 119.854 119.854 119.710 0.144 RESID 42 (L): HA 4.261 4.261 4.329 -0.068 RESID 42 (L): CA 56.017 56.017 57.790 -1.773 RESID 42 (L): CB 42.253 42.253 41.216 1.037 RESID 42 (L): H 7.717 7.717 8.077 -0.360 RESID 43 (H): N 117.040 117.040 118.024 -0.984 RESID 43 (H): HA 4.591 4.591 4.618 -0.027 RESID 43 (H): CA 56.677 56.677 58.393 -1.716 RESID 43 (H): CB 28.811 28.811 29.902 -1.091 RESID 43 (H): H 8.140 8.140 7.844 0.296 RESID 44 (G): N 108.158 108.158 104.188 3.970 RESID 44 (G): CA 45.827 45.827 45.446 0.381 RESID 44 (G): H 8.386 8.386 8.478 -0.092 RESID 45 (F): N 119.712 119.712 120.975 -1.263 RESID 45 (F): HA 4.493 4.493 4.688 -0.195 RESID 45 (F): CA 58.467 58.467 59.546 -1.079 RESID 45 (F): CB 40.129 40.129 40.310 -0.181 RESID 45 (F): H 7.803 7.803 8.057 -0.254 RESID 46 (H): N 119.351 119.351 120.489 -1.138 RESID 46 (H): HA 4.749 4.749 4.417 0.332 RESID 46 (H): CA 55.355 55.355 60.492 -5.137 RESID 46 (H): CB 29.476 29.476 30.097 -0.621 RESID 46 (H): H 8.211 8.211 8.149 0.062 RESID 47 (V): N 120.906 120.906 115.921 4.985 RESID 47 (V): HA 4.068 4.068 3.905 0.163 RESID 47 (V): CA 63.205 63.205 62.987 0.218 RESID 47 (V): CB 32.835 32.835 32.045 0.790 RESID 47 (V): H 8.213 8.213 7.467 0.746 RESID 48 (H): N 118.080 118.080 116.993 1.087 RESID 48 (H): HA 4.643 4.643 4.629 0.014 RESID 48 (H): CA 55.333 55.333 57.437 -2.104 RESID 48 (H): CB 29.179 29.179 32.733 -3.554 RESID 48 (H): H 8.452 8.452 7.341 1.111 RESID 49 (E): N 119.350 119.350 118.593 0.757 RESID 49 (E): HA 4.190 4.190 4.520 -0.330 RESID 49 (E): H 8.189 8.189 8.167 0.022 RESID 50 (F): N 119.187 119.187 119.600 -0.413 RESID 50 (F): HA 4.626 4.626 4.117 0.509 RESID 50 (F): CA 57.964 57.964 60.587 -2.623 RESID 50 (F): CB 39.827 39.827 38.438 1.389 RESID 50 (F): H 8.066 8.066 8.172 -0.106 RESID 51 (G): N 109.009 109.009 107.590 1.419 RESID 51 (G): CA 45.572 45.572 45.818 -0.246 RESID 51 (G): H 8.251 8.251 7.938 0.313 RESID 52 (D): N 118.573 118.573 121.358 -2.785 RESID 52 (D): HA 4.638 4.638 4.849 -0.211 RESID 52 (D): CA 53.645 53.645 53.692 -0.047 RESID 52 (D): CB 38.972 38.972 41.890 -2.918 RESID 52 (D): H 8.063 8.063 8.534 -0.471 RESID 53 (N): N 114.829 114.829 119.730 -4.901 RESID 53 (N): HA 4.736 4.736 4.796 -0.060 RESID 53 (N): CA 53.733 53.733 53.670 0.063 RESID 53 (N): CB 39.053 39.053 40.556 -1.503 RESID 53 (N): H 8.606 8.606 8.003 0.603 RESID 54 (T): N 113.974 113.974 108.793 5.181 RESID 54 (T): HA 4.274 4.274 4.430 -0.156 RESID 54 (T): CA 62.420 62.420 62.666 -0.246 RESID 54 (T): CB 69.880 69.880 69.802 0.078 RESID 54 (T): H 8.059 8.059 7.978 0.081 RESID 55 (A): N 125.803 125.803 124.759 1.044 RESID 55 (A): HA 4.297 4.297 4.953 -0.656 RESID 55 (A): CA 52.822 52.822 51.791 1.031 RESID 55 (A): CB 19.677 19.677 21.375 -1.698 RESID 55 (A): H 8.180 8.180 7.808 0.372 RESID 56 (G): N 107.810 107.810 106.171 1.639 RESID 56 (G): CA 44.877 44.877 45.230 -0.353 RESID 56 (G): H 8.055 8.055 7.538 0.517 RESID 57 (C): N 118.620 118.620 123.290 -4.670 RESID 57 (C): HA 4.583 4.583 3.193 1.390 RESID 57 (C): CA 58.892 58.892 60.906 -2.014 RESID 57 (C): CB 28.240 28.240 27.259 0.981 RESID 57 (C): H 8.134 8.134 7.989 0.145 RESID 58 (T): N 116.115 116.115 110.044 6.071 RESID 58 (T): HA 4.395 4.395 4.308 0.087 RESID 58 (T): CA 62.254 62.254 62.919 -0.665 RESID 58 (T): CB 70.017 70.017 70.434 -0.417 RESID 58 (T): H 8.210 8.210 7.864 0.346 RESID 59 (S): N 117.847 117.847 115.971 1.876 RESID 59 (S): HA 4.446 4.446 4.688 -0.242 RESID 59 (S): CA 58.673 58.673 57.514 1.159 RESID 59 (S): CB 64.173 64.173 63.931 0.241 RESID 59 (S): H 8.184 8.184 7.850 0.334 RESID 60 (A): N 125.768 125.768 123.604 2.164 RESID 60 (A): HA 4.361 4.361 3.959 0.402 RESID 60 (A): CA 52.806 52.806 54.134 -1.328 RESID 60 (A): CB 19.730 19.730 17.783 1.947 RESID 60 (A): H 8.230 8.230 8.698 -0.468 RESID 61 (G): N 107.118 107.118 103.980 3.138 RESID 61 (G): CA 45.697 45.697 45.608 0.089 RESID 61 (G): H 7.968 7.968 8.260 -0.292 RESID 62 (P): CA 62.674 62.674 64.419 -1.745 RESID 62 (P): CB 34.800 34.800 31.753 3.046 RESID 63 (H): N 118.920 118.920 118.784 0.136 RESID 63 (H): HA 4.760 4.760 4.619 0.141 RESID 63 (H): CA 55.139 55.139 55.144 -0.005 RESID 63 (H): CB 29.307 29.307 29.109 0.198 RESID 63 (H): H 8.667 8.667 7.642 1.025 RESID 64 (F): N 121.737 121.737 117.517 4.220 RESID 64 (F): HA 4.597 4.597 4.087 0.510 RESID 64 (F): CA 57.720 57.720 58.420 -0.700 RESID 64 (F): CB 40.252 40.252 37.257 2.995 RESID 64 (F): H 8.353 8.353 7.324 1.029 RESID 65 (N): N 122.216 122.216 122.006 0.210 RESID 65 (N): HA 4.884 4.884 4.783 0.101 RESID 65 (N): CA 50.784 50.784 54.880 -4.096 RESID 65 (N): CB 39.422 39.422 37.412 2.010 RESID 65 (N): H 8.328 8.328 8.338 -0.010 RESID 66 (P): CA 63.910 63.910 63.692 0.218 RESID 66 (P): CB 32.314 32.314 32.060 0.254 RESID 67 (L): N 119.243 119.243 115.686 3.557 RESID 67 (L): HA 4.275 4.275 3.970 0.305 RESID 67 (L): CA 55.668 55.668 55.918 -0.250 RESID 67 (L): CB 41.989 41.989 40.753 1.236 RESID 67 (L): H 8.004 8.004 8.471 -0.467 RESID 68 (S): N 115.127 115.127 115.089 0.038 RESID 68 (S): HA 4.332 4.332 4.489 -0.157 RESID 68 (S): CA 58.869 58.869 57.254 1.615 RESID 68 (S): CB 64.050 64.050 63.309 0.742 RESID 68 (S): H 7.804 7.804 7.559 0.245 RESID 69 (R): N 122.396 122.396 123.245 -0.849 RESID 69 (R): HA 4.327 4.327 3.895 0.432 RESID 69 (R): CA 56.239 56.239 57.689 -1.450 RESID 69 (R): CB 30.955 30.955 29.288 1.667 RESID 69 (R): H 8.059 8.059 8.716 -0.657 RESID 70 (K): N 121.729 121.729 117.449 4.280 RESID 70 (K): HA 4.247 4.247 3.966 0.281 RESID 70 (K): CA 56.534 56.534 57.663 -1.129 RESID 70 (K): CB 33.221 33.221 32.133 1.087 RESID 70 (K): H 8.111 8.111 8.256 -0.145 RESID 71 (H): N 119.491 119.491 118.475 1.016 RESID 71 (H): HA 4.724 4.724 4.368 0.356 RESID 71 (H): CA 55.335 55.335 56.623 -1.288 RESID 71 (H): CB 29.465 29.465 29.160 0.305 RESID 71 (H): H 8.426 8.426 7.518 0.908 RESID 72 (G): N 110.487 110.487 112.417 -1.930 RESID 72 (G): CA 45.276 45.276 45.493 -0.217 RESID 72 (G): H 8.399 8.399 8.734 -0.335 RESID 73 (G): N 108.908 108.908 109.734 -0.826 RESID 73 (G): CA 44.888 44.888 46.196 -1.308 RESID 73 (G): H 8.185 8.185 7.887 0.298 RESID 74 (P): CA 63.610 63.610 63.261 0.348 RESID 74 (P): CB 32.388 32.388 31.265 1.123 RESID 75 (K): N 120.476 120.476 116.043 4.433 RESID 75 (K): HA 4.252 4.252 3.965 0.287 RESID 75 (K): CA 56.917 56.917 58.698 -1.781 RESID 75 (K): CB 32.806 32.806 31.473 1.333 RESID 75 (K): H 8.357 8.357 7.853 0.504 RESID 76 (D): N 120.089 120.089 116.800 3.289 RESID 76 (D): HA 4.572 4.572 4.803 -0.231 RESID 76 (D): CA 53.947 53.947 55.092 -1.145 RESID 76 (D): CB 39.625 39.625 42.127 -2.502 RESID 76 (D): H 8.175 8.175 7.896 0.279 RESID 77 (E): N 120.948 120.948 120.521 0.427 RESID 77 (E): HA 4.326 4.326 4.196 0.130 RESID 77 (E): CA 56.226 56.226 59.083 -2.857 RESID 77 (E): CB 28.973 28.973 30.056 -1.083 RESID 77 (E): H 8.295 8.295 8.141 0.154 RESID 78 (E): N 120.434 120.434 119.703 0.731 RESID 78 (E): HA 4.337 4.337 4.033 0.304 RESID 78 (E): CA 56.486 56.486 58.810 -2.324 RESID 78 (E): CB 28.953 28.953 29.462 -0.509 RESID 78 (E): H 8.279 8.279 8.774 -0.495 RESID 79 (R): N 121.214 121.214 118.813 2.401 RESID 79 (R): HA 4.258 4.258 3.987 0.271 RESID 79 (R): CA 56.322 56.322 58.687 -2.365 RESID 79 (R): CB 31.076 31.076 30.422 0.654 RESID 79 (R): H 8.138 8.138 8.348 -0.210 RESID 80 (H): N 119.522 119.522 111.514 8.008 RESID 80 (H): HA 4.740 4.740 4.621 0.119 RESID 80 (H): CA 55.578 55.578 56.198 -0.620 RESID 80 (H): CB 29.341 29.341 31.813 -2.472 RESID 80 (H): H 8.478 8.478 8.264 0.214 RESID 81 (V): N 119.368 119.368 113.056 6.312 RESID 81 (V): HA 4.054 4.054 4.509 -0.455 RESID 81 (V): CA 63.132 63.132 62.250 0.882 RESID 81 (V): CB 32.762 32.762 33.438 -0.676 RESID 81 (V): H 8.209 8.209 7.709 0.500 RESID 82 (G): N 111.108 111.108 107.404 3.704 RESID 82 (G): CA 45.726 45.726 46.105 -0.379 RESID 82 (G): H 8.389 8.389 7.833 0.556 RESID 83 (D): N 118.799 118.799 122.003 -3.204 RESID 83 (D): HA 4.715 4.715 4.762 -0.047 RESID 83 (D): CA 53.480 53.480 55.908 -2.429 RESID 83 (D): CB 39.407 39.407 41.728 -2.321 RESID 83 (D): H 8.269 8.269 7.755 0.514 RESID 84 (L): N 121.654 121.654 120.813 0.841 RESID 84 (L): HA 4.275 4.275 4.109 0.166 RESID 84 (L): CA 56.163 56.163 58.150 -1.987 RESID 84 (L): CB 42.404 42.404 42.065 0.339 RESID 84 (L): H 8.242 8.242 8.449 -0.207 RESID 85 (G): N 107.639 107.639 102.669 4.970 RESID 85 (G): CA 45.956 45.956 45.370 0.586 RESID 85 (G): H 8.227 8.227 8.460 -0.233 RESID 86 (N): N 119.004 119.004 120.590 -1.586 RESID 86 (N): HA 4.635 4.635 4.552 0.083 RESID 86 (N): CA 53.478 53.478 55.825 -2.347 RESID 86 (N): CB 39.228 39.228 38.684 0.544 RESID 86 (N): H 8.209 8.209 7.497 0.712 RESID 87 (V): N 119.635 119.635 114.973 4.662 RESID 87 (V): HA 4.111 4.111 3.958 0.153 RESID 87 (V): CA 63.635 63.635 65.593 -1.958 RESID 87 (V): CB 32.591 32.591 31.403 1.188 RESID 87 (V): H 7.983 7.983 8.452 -0.469 RESID 88 (T): N 115.459 115.459 111.866 3.593 RESID 88 (T): HA 4.238 4.238 4.286 -0.048 RESID 88 (T): CA 63.217 63.217 63.429 -0.212 RESID 88 (T): CB 69.607 69.607 69.367 0.240 RESID 88 (T): H 8.003 8.003 7.362 0.641 RESID 89 (A): N 125.081 125.081 124.680 0.401 RESID 89 (A): HA 4.273 4.273 4.117 0.156 RESID 89 (A): CA 53.253 53.253 54.533 -1.280 RESID 89 (A): CB 19.299 19.299 18.668 0.631 RESID 89 (A): H 8.043 8.043 8.384 -0.341 RESID 90 (D): N 117.518 117.518 116.306 1.212 RESID 90 (D): HA 4.619 4.619 4.665 -0.046 RESID 90 (D): CA 53.570 53.570 55.552 -1.982 RESID 90 (D): CB 38.694 38.694 40.711 -2.017 RESID 90 (D): H 8.179 8.179 8.244 -0.065 RESID 91 (K): N 120.972 120.972 118.755 2.217 RESID 91 (K): HA 4.228 4.228 4.395 -0.167 RESID 91 (K): CA 57.634 57.634 56.886 0.748 RESID 91 (K): CB 32.822 32.822 34.549 -1.727 RESID 91 (K): H 8.157 8.157 7.750 0.407 RESID 92 (D): N 118.478 118.478 117.359 1.119 RESID 92 (D): HA 4.702 4.702 4.731 -0.029 RESID 92 (D): CA 53.654 53.654 54.485 -0.831 RESID 92 (D): CB 39.016 39.016 43.344 -4.328 RESID 92 (D): H 8.279 8.279 8.415 -0.136 RESID 93 (G): N 108.203 108.203 109.405 -1.202 RESID 93 (G): CA 46.167 46.167 46.168 -0.001 RESID 93 (G): H 8.139 8.139 7.740 0.399 RESID 94 (V): N 118.536 118.536 112.782 5.754 RESID 94 (V): HA 4.057 4.057 3.499 0.558 RESID 94 (V): CA 63.057 63.057 63.280 -0.223 RESID 94 (V): CB 32.715 32.715 29.680 3.035 RESID 94 (V): H 7.859 7.859 8.533 -0.674 RESID 95 (A): N 125.166 125.166 121.327 3.839 RESID 95 (A): HA 4.309 4.309 4.322 -0.013 RESID 95 (A): CA 53.109 53.109 54.075 -0.966 RESID 95 (A): CB 19.476 19.476 19.248 0.227 RESID 95 (A): H 8.196 8.196 7.727 0.469 RESID 96 (D): N 117.621 117.621 118.935 -1.314 RESID 96 (D): HA 4.593 4.593 4.838 -0.245 RESID 96 (D): CA 54.431 54.431 55.983 -1.552 RESID 96 (D): CB 38.460 38.460 41.991 -3.531 RESID 96 (D): H 8.245 8.245 8.331 -0.086 RESID 97 (V): N 119.278 119.278 120.339 -1.061 RESID 97 (V): HA 4.052 4.052 3.631 0.421 RESID 97 (V): CA 63.665 63.665 66.626 -2.961 RESID 97 (V): CB 32.769 32.769 31.721 1.048 RESID 97 (V): H 7.930 7.930 8.787 -0.857 RESID 98 (S): N 118.013 118.013 113.538 4.475 RESID 98 (S): HA 4.555 4.555 4.149 0.406 RESID 98 (S): CA 59.409 59.409 60.942 -1.533 RESID 98 (S): CB 63.880 63.880 62.811 1.069 RESID 98 (S): H 8.150 8.150 8.185 -0.035 RESID 99 (I): N 124.033 124.033 118.884 5.149 RESID 99 (I): HA 3.911 3.911 4.046 -0.135 RESID 99 (I): CA 64.324 64.324 63.389 0.935 RESID 99 (I): CB 38.186 38.186 38.632 -0.446 RESID 99 (I): H 8.491 8.491 7.629 0.862 RESID 100 (E): N 120.010 120.010 121.272 -1.262 RESID 100 (E): HA 4.193 4.193 3.939 0.254 RESID 100 (E): CA 59.558 59.558 60.341 -0.783 RESID 100 (E): CB 28.408 28.408 29.468 -1.060 RESID 100 (E): H 8.461 8.461 8.740 -0.279 RESID 101 (D): N 116.738 116.738 118.797 -2.059 RESID 101 (D): HA 4.475 4.475 4.390 0.085 RESID 101 (D): CA 55.806 55.806 57.072 -1.266 RESID 101 (D): CB 37.959 37.959 40.670 -2.711 RESID 101 (D): H 8.299 8.299 8.032 0.267 RESID 102 (S): N 116.719 116.719 115.799 0.920 RESID 102 (S): HA 4.326 4.326 4.165 0.161 RESID 102 (S): CA 62.145 62.145 61.656 0.490 RESID 102 (S): CB 63.514 63.514 63.152 0.362 RESID 102 (S): H 7.996 7.996 7.596 0.400 RESID 103 (V): N 120.299 120.299 122.114 -1.815 RESID 103 (V): HA 3.919 3.919 3.662 0.257 RESID 103 (V): CA 65.982 65.982 66.898 -0.916 RESID 103 (V): CB 32.248 32.248 31.920 0.328 RESID 103 (V): H 8.004 8.004 8.341 -0.337 RESID 104 (I): N 119.637 119.637 119.864 -0.227 RESID 104 (I): HA 4.250 4.250 3.600 0.650 RESID 104 (I): CA 63.961 63.961 65.634 -1.673 RESID 104 (I): CB 38.444 38.444 37.561 0.883 RESID 104 (I): H 7.986 7.986 8.759 -0.773 RESID 105 (S): N 116.578 116.578 116.275 0.303 RESID 105 (S): HA 4.338 4.338 4.202 0.136 RESID 105 (S): CA 60.792 60.792 62.097 -1.305 RESID 105 (S): CB 63.648 63.648 63.301 0.347 RESID 105 (S): H 7.991 7.991 8.069 -0.078 RESID 106 (L): N 121.973 121.973 119.101 2.872 RESID 106 (L): HA 4.333 4.333 4.189 0.144 RESID 106 (L): CA 56.456 56.456 57.932 -1.476 RESID 106 (L): CB 42.491 42.491 41.492 0.999 RESID 106 (L): H 8.064 8.064 8.314 -0.250 RESID 107 (S): N 113.080 113.080 116.120 -3.040 RESID 107 (S): HA 4.260 4.260 4.281 -0.021 RESID 107 (S): CA 60.550 60.550 62.566 -2.016 RESID 107 (S): CB 64.082 64.082 62.888 1.194 RESID 107 (S): H 7.993 7.993 8.247 -0.254 RESID 108 (G): N 108.665 108.665 111.033 -2.368 RESID 108 (G): CA 46.201 46.201 47.271 -1.070 RESID 108 (G): H 8.076 8.076 8.148 -0.072 RESID 109 (D): N 118.539 118.539 121.976 -3.437 RESID 109 (D): HA 4.727 4.727 4.373 0.354 RESID 109 (D): CA 53.610 53.610 57.990 -4.380 RESID 109 (D): CB 38.530 38.530 41.201 -2.671 RESID 109 (D): H 8.149 8.149 7.838 0.311 RESID 110 (H): N 117.426 117.426 118.957 -1.531 RESID 110 (H): HA 4.645 4.645 4.522 0.123 RESID 110 (H): CA 56.234 56.234 59.162 -2.928 RESID 110 (H): CB 28.791 28.791 29.898 -1.107 RESID 110 (H): H 8.313 8.313 7.654 0.659 RESID 111 (C): N 118.531 118.531 118.843 -0.312 RESID 111 (C): HA 4.494 4.494 4.065 0.429 RESID 111 (C): CA 59.895 59.895 64.314 -4.419 RESID 111 (C): CB 27.733 27.733 27.946 -0.213 RESID 111 (C): H 8.323 8.323 8.499 -0.176 RESID 112 (I): N 121.659 121.659 120.115 1.544 RESID 112 (I): HA 4.260 4.260 3.831 0.429 RESID 112 (I): CA 63.080 63.080 64.722 -1.642 RESID 112 (I): CB 39.145 39.145 37.624 1.520 RESID 112 (I): H 8.262 8.262 8.142 0.120 RESID 113 (I): N 121.470 121.470 120.054 1.416 RESID 113 (I): HA 4.272 4.272 3.691 0.581 RESID 113 (I): CA 63.124 63.124 64.750 -1.626 RESID 113 (I): CB 38.950 38.950 37.769 1.181 RESID 113 (I): H 8.035 8.035 7.981 0.054 RESID 114 (G): N 109.354 109.354 107.630 1.724 RESID 114 (G): CA 46.707 46.707 46.734 -0.027 RESID 114 (G): H 8.272 8.272 8.182 0.090 RESID 115 (R): N 119.411 119.411 120.438 -1.027 RESID 115 (R): HA 4.219 4.219 4.155 0.064 RESID 115 (R): CA 58.168 58.168 58.164 0.004 RESID 115 (R): CB 30.771 30.771 30.105 0.666 RESID 115 (R): H 8.067 8.067 7.863 0.204 RESID 116 (T): N 113.652 113.652 112.817 0.835 RESID 116 (T): HA 4.305 4.305 4.122 0.183 RESID 116 (T): CA 63.696 63.696 64.092 -0.396 RESID 116 (T): CB 69.290 69.290 69.587 -0.297 RESID 116 (T): H 7.967 7.967 7.752 0.215 RESID 117 (L): N 122.537 122.537 116.901 5.636 RESID 117 (L): HA 4.295 4.295 4.716 -0.421 RESID 117 (L): CA 57.340 57.340 57.115 0.225 RESID 117 (L): CB 42.470 42.470 41.397 1.073 RESID 117 (L): H 8.012 8.012 7.218 0.794 RESID 118 (V): N 118.309 118.309 120.597 -2.288 RESID 118 (V): HA 3.947 3.947 3.616 0.331 RESID 118 (V): CA 64.736 64.736 66.562 -1.826 RESID 118 (V): CB 32.395 32.395 31.592 0.803 RESID 118 (V): H 7.798 7.798 7.542 0.256 RESID 119 (V): N 118.602 118.602 118.172 0.430 RESID 119 (V): HA 3.966 3.966 3.612 0.354 RESID 119 (V): CA 64.380 64.380 66.202 -1.822 RESID 119 (V): CB 32.410 32.410 31.925 0.485 RESID 119 (V): H 7.964 7.964 8.267 -0.303 RESID 120 (H): N 120.013 120.013 118.828 1.185 RESID 120 (H): HA 4.599 4.599 4.233 0.366 RESID 120 (H): CA 56.118 56.118 59.070 -2.952 RESID 120 (H): CB 29.049 29.049 29.625 -0.576 RESID 120 (H): H 8.458 8.458 8.387 0.071 RESID 121 (E): N 120.530 120.530 115.325 5.205 RESID 121 (E): HA 4.315 4.315 4.231 0.084 RESID 121 (E): CA 56.331 56.331 58.138 -1.807 RESID 121 (E): CB 29.176 29.176 28.868 0.308 RESID 121 (E): H 8.198 8.198 8.334 -0.136 RESID 122 (K): CA 56.472 56.472 56.497 -0.025 RESID 122 (K): CB 32.762 32.762 33.759 -0.997 RESID 123 (A): N 123.382 123.382 121.254 2.128 RESID 123 (A): HA 4.237 4.237 4.566 -0.329 RESID 123 (A): CA 53.525 53.525 53.684 -0.158 RESID 123 (A): CB 19.169 19.169 20.445 -1.276 RESID 123 (A): H 8.098 8.098 8.173 -0.075 RESID 124 (D): N 116.914 116.914 118.956 -2.042 RESID 124 (D): HA 4.577 4.577 4.702 -0.125 RESID 124 (D): CA 53.752 53.752 55.001 -1.249 RESID 124 (D): CB 38.736 38.736 42.067 -3.331 RESID 124 (D): H 8.138 8.138 7.816 0.322 RESID 125 (D): HA 4.637 4.637 4.730 -0.093 RESID 125 (D): CA 53.751 53.751 55.261 -1.510 RESID 125 (D): CB 38.864 38.864 41.904 -3.040 RESID 126 (L): N 121.184 121.184 119.737 1.447 RESID 126 (L): HA 4.276 4.276 4.460 -0.184 RESID 126 (L): CA 56.027 56.027 57.573 -1.546 RESID 126 (L): CB 42.463 42.463 41.819 0.644 RESID 126 (L): H 7.995 7.995 8.069 -0.074 RESID 127 (G): N 108.377 108.377 105.770 2.607 RESID 127 (G): CA 45.723 45.723 46.053 -0.330 RESID 127 (G): H 8.276 8.276 8.458 -0.182 RESID 128 (K): N 120.480 120.480 117.958 2.522 RESID 128 (K): HA 4.332 4.332 4.419 -0.087 RESID 128 (K): CA 56.648 56.648 57.020 -0.372 RESID 128 (K): CB 33.143 33.143 33.349 -0.206 RESID 128 (K): H 8.031 8.031 7.522 0.509 RESID 129 (G): N 109.496 109.496 109.456 0.040 RESID 129 (G): CA 45.608 45.608 47.492 -1.884 RESID 129 (G): H 8.369 8.369 8.054 0.315 RESID 130 (G): N 108.473 108.473 107.768 0.705 RESID 130 (G): CA 45.618 45.618 45.330 0.288 RESID 130 (G): H 8.172 8.172 8.329 -0.157 RESID 131 (N): N 118.665 118.665 118.573 0.092 RESID 131 (N): HA 4.625 4.625 4.774 -0.149 RESID 131 (N): CA 53.599 53.599 52.588 1.011 RESID 131 (N): CB 39.156 39.156 39.204 -0.048 RESID 131 (N): H 8.272 8.272 7.720 0.552 RESID 132 (E): N 120.426 120.426 114.183 6.243 RESID 132 (E): HA 4.290 4.290 3.789 0.501 RESID 132 (E): CA 56.638 56.638 58.553 -1.915 RESID 132 (E): CB 28.884 28.884 27.135 1.749 RESID 132 (E): H 8.350 8.350 8.333 0.017 RESID 133 (E): N 120.132 120.132 117.150 2.982 RESID 133 (E): HA 4.271 4.271 4.125 0.146 RESID 133 (E): CA 57.458 57.458 59.026 -1.568 RESID 133 (E): CB 28.962 28.962 30.498 -1.536 RESID 133 (E): H 8.109 8.109 7.799 0.310 RESID 134 (S): N 116.326 116.326 111.232 5.094 RESID 134 (S): HA 4.468 4.468 4.633 -0.165 RESID 134 (S): CA 58.970 58.970 59.180 -0.210 RESID 134 (S): CB 64.010 64.010 63.997 0.013 RESID 134 (S): H 8.211 8.211 7.549 0.662 RESID 135 (T): N 115.092 115.092 118.016 -2.924 RESID 135 (T): HA 4.235 4.235 4.003 0.232 RESID 135 (T): CA 62.597 62.597 65.516 -2.919 RESID 135 (T): CB 69.912 69.912 68.649 1.263 RESID 135 (T): H 7.993 7.993 8.286 -0.293 RESID 136 (K): N 123.018 123.018 119.075 3.943 RESID 136 (K): HA 4.371 4.371 4.222 0.149 RESID 136 (K): CA 56.923 56.923 57.787 -0.864 RESID 136 (K): CB 33.110 33.110 32.662 0.448 RESID 136 (K): H 8.224 8.224 8.112 0.112 RESID 137 (T): N 113.024 113.024 114.147 -1.123 RESID 137 (T): HA 4.343 4.343 4.199 0.144 RESID 137 (T): CA 62.212 62.212 65.565 -3.353 RESID 137 (T): CB 70.003 70.003 69.650 0.353 RESID 137 (T): H 7.912 7.912 7.657 0.255 RESID 138 (G): N 110.595 110.595 109.375 1.220 RESID 138 (G): CA 45.787 45.787 47.310 -1.523 RESID 138 (G): H 8.263 8.263 8.875 -0.612 RESID 139 (N): N 118.792 118.792 123.708 -4.916 RESID 139 (N): HA 4.708 4.708 4.522 0.186 RESID 139 (N): CA 53.628 53.628 54.501 -0.873 RESID 139 (N): CB 39.366 39.366 38.106 1.260 RESID 139 (N): H 8.266 8.266 8.642 -0.376 RESID 140 (A): N 124.208 124.208 121.226 2.982 RESID 140 (A): HA 4.228 4.228 4.259 -0.031 RESID 140 (A): CA 53.719 53.719 54.503 -0.784 RESID 140 (A): CB 19.334 19.334 19.221 0.113 RESID 140 (A): H 8.387 8.387 8.173 0.214 RESID 141 (G): N 106.851 106.851 105.727 1.124 RESID 141 (G): CA 46.098 46.098 45.384 0.714 RESID 141 (G): H 8.403 8.403 7.681 0.722 RESID 142 (S): N 115.496 115.496 118.716 -3.220 RESID 142 (S): HA 4.400 4.400 4.494 -0.094 RESID 142 (S): CA 59.110 59.110 56.578 2.533 RESID 142 (S): CB 64.052 64.052 62.062 1.990 RESID 142 (S): H 8.052 8.052 8.399 -0.347 RESID 143 (R): N 123.130 123.130 121.423 1.707 RESID 143 (R): HA 4.236 4.236 4.079 0.158 RESID 143 (R): CA 57.767 57.767 58.580 -0.813 RESID 143 (R): CB 30.750 30.750 30.121 0.629 RESID 143 (R): H 8.441 8.441 8.173 0.268 RESID 144 (L): N 120.508 120.508 118.098 2.410 RESID 144 (L): HA 4.219 4.219 4.290 -0.071 RESID 144 (L): CA 56.368 56.368 56.885 -0.517 RESID 144 (L): CB 42.516 42.516 41.876 0.640 RESID 144 (L): H 8.161 8.161 7.867 0.294 RESID 145 (A): N 121.958 121.958 119.842 2.116 RESID 145 (A): HA 4.191 4.191 4.184 0.007 RESID 145 (A): CA 53.837 53.837 54.032 -0.195 RESID 145 (A): CB 19.172 19.172 18.830 0.342 RESID 145 (A): H 8.069 8.069 8.168 -0.099 RESID 146 (C): N 115.264 115.264 117.403 -2.139 RESID 146 (C): HA 4.331 4.331 4.519 -0.188 RESID 146 (C): CA 60.384 60.384 60.624 -0.240 RESID 146 (C): CB 27.843 27.843 29.095 -1.252 RESID 146 (C): H 8.082 8.082 7.964 0.118 RESID 147 (G): N 109.244 109.244 108.043 1.201 RESID 147 (G): CA 46.034 46.034 45.611 0.423 RESID 147 (G): H 8.252 8.252 8.280 -0.028 RESID 148 (V): CA 64.211 64.211 65.028 -0.817 RESID 148 (V): CB 32.521 32.521 32.181 0.340 RESID 149 (I): N 119.276 119.276 114.684 4.592 RESID 149 (I): HA 4.035 4.035 4.486 -0.451 RESID 149 (I): CA 62.543 62.543 60.820 1.723 RESID 149 (I): CB 38.707 38.707 37.239 1.468 RESID 149 (I): H 7.855 7.855 7.842 0.013 RESID 150 (G): N 108.750 108.750 111.058 -2.308 RESID 150 (G): CA 46.177 46.177 47.188 -1.011 RESID 150 (G): H 8.038 8.038 8.385 -0.347 RESID 151 (I): N 119.333 119.333 118.418 0.915 RESID 151 (I): HA 4.029 4.029 3.850 0.179 RESID 151 (I): CA 62.637 62.637 63.186 -0.549 RESID 151 (I): CB 38.735 38.735 37.038 1.697 RESID 151 (I): H 7.901 7.901 7.577 0.324 RESID 152 (A): N 122.591 122.591 122.193 0.398 RESID 152 (A): HA 4.194 4.194 4.311 -0.117 RESID 152 (A): CA 53.547 53.547 52.878 0.669 RESID 152 (A): CB 19.272 19.272 19.323 -0.051 RESID 152 (A): H 8.105 8.105 7.869 0.236 N HA C CA CB H RESID 3 (K): 0.957 -0.177 ----- 0.513 2.008 -0.524 RESID 4 (A): 0.983 -0.094 ----- -0.316 -0.425 0.721 RESID 5 (V): -0.485 0.289 ----- -1.781 0.922 0.375 RESID 6 (C): 3.880 0.531 ----- -3.580 0.808 0.575 RESID 7 (V): 0.102 0.360 ----- -2.875 0.520 0.625 RESID 8 (L): 10.003 -0.055 ----- -0.747 0.997 0.505 RESID 9 (K): 3.885 -0.221 ----- 0.407 -0.744 0.506 RESID 10 (G): 2.107 ----- ----- -0.941 ----- 0.569 RESID 11 (D): -6.617 -0.017 ----- -0.589 -1.212 0.116 RESID 12 (G): 1.984 ----- ----- 2.629 ----- 1.021 RESID 13 (P): ----- -0.263 ----- 2.609 -0.379 ----- RESID 14 (V): -2.844 0.072 ----- 0.981 0.068 -0.542 RESID 15 (Q): -0.792 -0.173 ----- 0.233 0.847 -0.228 RESID 16 (G): -1.845 ----- ----- 0.561 ----- -0.169 RESID 17 (I): -0.628 -0.162 ----- 2.830 0.808 0.259 RESID 18 (I): 2.312 0.129 ----- -0.456 0.827 0.462 RESID 19 (N): 0.689 -0.122 ----- 1.032 0.259 0.472 RESID 20 (F): -1.758 -0.004 ----- 0.488 -0.103 0.108 RESID 21 (E): -0.223 0.136 ----- 0.066 -0.646 -0.014 RESID 22 (Q): -1.134 0.020 ----- -0.758 0.508 0.385 RESID 23 (K): 0.603 0.141 ----- -0.816 0.742 0.149 RESID 24 (E): 0.376 -0.087 ----- -0.181 -1.280 0.186 RESID 25 (S): -3.629 0.253 ----- -2.151 1.149 -0.745 RESID 26 (N): 3.038 0.062 ----- 1.192 0.429 0.030 RESID 27 (G): -0.635 ----- ----- 1.856 ----- 0.517 RESID 28 (P): ----- ----- ----- 2.055 0.282 ----- RESID 29 (V): -0.797 0.214 ----- -1.656 1.084 -0.393 RESID 30 (K): 5.664 0.316 ----- -0.989 0.966 0.305 RESID 31 (V): 0.452 -0.186 ----- 0.646 -0.355 0.228 RESID 32 (W): -1.915 0.251 ----- -0.149 -0.069 -0.743 RESID 33 (G): -0.633 ----- ----- -0.209 ----- -0.234 RESID 34 (S): 1.205 0.113 ----- 0.769 0.505 -0.102 RESID 35 (I): -0.501 -0.045 ----- 2.554 1.207 0.917 RESID 36 (K): ----- ----- ----- -0.357 0.128 ----- RESID 37 (G): -1.562 ----- ----- 1.726 ----- 0.625 RESID 38 (L): 0.839 0.143 ----- -0.420 1.942 -0.032 RESID 39 (T): -6.577 0.332 ----- -1.492 1.100 -0.258 RESID 40 (E): -1.334 -0.004 ----- -0.535 -1.189 0.001 RESID 41 (G): -1.213 ----- ----- -1.303 ----- -0.322 RESID 42 (L): 0.144 -0.068 ----- -1.773 1.037 -0.360 RESID 43 (H): -0.984 -0.027 ----- -1.716 -1.091 0.296 RESID 44 (G): 3.970 ----- ----- 0.381 ----- -0.092 RESID 45 (F): -1.263 -0.195 ----- -1.079 -0.181 -0.254 RESID 46 (H): -1.138 0.332 ----- -5.137 -0.621 0.062 RESID 47 (V): 4.985 0.163 ----- 0.218 0.790 0.746 RESID 48 (H): 1.087 0.014 ----- -2.104 -3.554 1.111 RESID 49 (E): 0.757 -0.330 ----- ----- ----- 0.022 RESID 50 (F): -0.413 0.509 ----- -2.623 1.389 -0.106 RESID 51 (G): 1.419 ----- ----- -0.246 ----- 0.313 RESID 52 (D): -2.785 -0.211 ----- -0.047 -2.918 -0.471 RESID 53 (N): -4.901 -0.060 ----- 0.063 -1.503 0.603 RESID 54 (T): 5.181 -0.156 ----- -0.246 0.078 0.081 RESID 55 (A): 1.044 -0.656 ----- 1.031 -1.698 0.372 RESID 56 (G): 1.639 ----- ----- -0.353 ----- 0.517 RESID 57 (C): -4.670 1.390 ----- -2.014 0.981 0.145 RESID 58 (T): 6.071 0.087 ----- -0.665 -0.417 0.346 RESID 59 (S): 1.876 -0.242 ----- 1.159 0.241 0.334 RESID 60 (A): 2.164 0.402 ----- -1.328 1.947 -0.468 RESID 61 (G): 3.138 ----- ----- 0.089 ----- -0.292 RESID 62 (P): ----- ----- ----- -1.745 3.046 ----- RESID 63 (H): 0.136 0.141 ----- -0.005 0.198 1.025 RESID 64 (F): 4.220 0.510 ----- -0.700 2.995 1.029 RESID 65 (N): 0.210 0.101 ----- -4.096 2.010 -0.010 RESID 66 (P): ----- ----- ----- 0.218 0.254 ----- RESID 67 (L): 3.557 0.305 ----- -0.250 1.236 -0.467 RESID 68 (S): 0.038 -0.157 ----- 1.615 0.742 0.245 RESID 69 (R): -0.849 0.432 ----- -1.450 1.667 -0.657 RESID 70 (K): 4.280 0.281 ----- -1.129 1.087 -0.145 RESID 71 (H): 1.016 0.356 ----- -1.288 0.305 0.908 RESID 72 (G): -1.930 ----- ----- -0.217 ----- -0.335 RESID 73 (G): -0.826 ----- ----- -1.308 ----- 0.298 RESID 74 (P): ----- ----- ----- 0.348 1.123 ----- RESID 75 (K): 4.433 0.287 ----- -1.781 1.333 0.504 RESID 76 (D): 3.289 -0.231 ----- -1.145 -2.502 0.279 RESID 77 (E): 0.427 0.130 ----- -2.857 -1.083 0.154 RESID 78 (E): 0.731 0.304 ----- -2.324 -0.509 -0.495 RESID 79 (R): 2.401 0.271 ----- -2.365 0.654 -0.210 RESID 80 (H): 8.008 0.119 ----- -0.620 -2.472 0.214 RESID 81 (V): 6.312 -0.455 ----- 0.882 -0.676 0.500 RESID 82 (G): 3.704 ----- ----- -0.379 ----- 0.556 RESID 83 (D): -3.204 -0.047 ----- -2.429 -2.321 0.514 RESID 84 (L): 0.841 0.166 ----- -1.987 0.339 -0.207 RESID 85 (G): 4.970 ----- ----- 0.586 ----- -0.233 RESID 86 (N): -1.586 0.083 ----- -2.347 0.544 0.712 RESID 87 (V): 4.662 0.153 ----- -1.958 1.188 -0.469 RESID 88 (T): 3.593 -0.048 ----- -0.212 0.240 0.641 RESID 89 (A): 0.401 0.156 ----- -1.280 0.631 -0.341 RESID 90 (D): 1.212 -0.046 ----- -1.982 -2.017 -0.065 RESID 91 (K): 2.217 -0.167 ----- 0.748 -1.727 0.407 RESID 92 (D): 1.119 -0.029 ----- -0.831 -4.328 -0.136 RESID 93 (G): -1.202 ----- ----- -0.001 ----- 0.399 RESID 94 (V): 5.754 0.558 ----- -0.223 3.035 -0.674 RESID 95 (A): 3.839 -0.013 ----- -0.966 0.227 0.469 RESID 96 (D): -1.314 -0.245 ----- -1.552 -3.531 -0.086 RESID 97 (V): -1.061 0.421 ----- -2.961 1.048 -0.857 RESID 98 (S): 4.475 0.406 ----- -1.533 1.069 -0.035 RESID 99 (I): 5.149 -0.135 ----- 0.935 -0.446 0.862 RESID 100 (E): -1.262 0.254 ----- -0.783 -1.060 -0.279 RESID 101 (D): -2.059 0.085 ----- -1.266 -2.711 0.267 RESID 102 (S): 0.920 0.161 ----- 0.490 0.362 0.400 RESID 103 (V): -1.815 0.257 ----- -0.916 0.328 -0.337 RESID 104 (I): -0.227 0.650 ----- -1.673 0.883 -0.773 RESID 105 (S): 0.303 0.136 ----- -1.305 0.347 -0.078 RESID 106 (L): 2.872 0.144 ----- -1.476 0.999 -0.250 RESID 107 (S): -3.040 -0.021 ----- -2.016 1.194 -0.254 RESID 108 (G): -2.368 ----- ----- -1.070 ----- -0.072 RESID 109 (D): -3.437 0.354 ----- -4.380 -2.671 0.311 RESID 110 (H): -1.531 0.123 ----- -2.928 -1.107 0.659 RESID 111 (C): -0.312 0.429 ----- -4.419 -0.213 -0.176 RESID 112 (I): 1.544 0.429 ----- -1.642 1.520 0.120 RESID 113 (I): 1.416 0.581 ----- -1.626 1.181 0.054 RESID 114 (G): 1.724 ----- ----- -0.027 ----- 0.090 RESID 115 (R): -1.027 0.064 ----- 0.004 0.666 0.204 RESID 116 (T): 0.835 0.183 ----- -0.396 -0.297 0.215 RESID 117 (L): 5.636 -0.421 ----- 0.225 1.073 0.794 RESID 118 (V): -2.288 0.331 ----- -1.826 0.803 0.256 RESID 119 (V): 0.430 0.354 ----- -1.822 0.485 -0.303 RESID 120 (H): 1.185 0.366 ----- -2.952 -0.576 0.071 RESID 121 (E): 5.205 0.084 ----- -1.807 0.308 -0.136 RESID 122 (K): ----- ----- ----- -0.025 -0.997 ----- RESID 123 (A): 2.128 -0.329 ----- -0.158 -1.276 -0.075 RESID 124 (D): -2.042 -0.125 ----- -1.249 -3.331 0.322 RESID 125 (D): ----- -0.093 ----- -1.510 -3.040 ----- RESID 126 (L): 1.447 -0.184 ----- -1.546 0.644 -0.074 RESID 127 (G): 2.607 ----- ----- -0.330 ----- -0.182 RESID 128 (K): 2.522 -0.087 ----- -0.372 -0.206 0.509 RESID 129 (G): 0.040 ----- ----- -1.884 ----- 0.315 RESID 130 (G): 0.705 ----- ----- 0.288 ----- -0.157 RESID 131 (N): 0.092 -0.149 ----- 1.011 -0.048 0.552 RESID 132 (E): 6.243 0.501 ----- -1.915 1.749 0.017 RESID 133 (E): 2.982 0.146 ----- -1.568 -1.536 0.310 RESID 134 (S): 5.094 -0.165 ----- -0.210 0.013 0.662 RESID 135 (T): -2.924 0.232 ----- -2.919 1.263 -0.293 RESID 136 (K): 3.943 0.149 ----- -0.864 0.448 0.112 RESID 137 (T): -1.123 0.144 ----- -3.353 0.353 0.255 RESID 138 (G): 1.220 ----- ----- -1.523 ----- -0.612 RESID 139 (N): -4.916 0.186 ----- -0.873 1.260 -0.376 RESID 140 (A): 2.982 -0.031 ----- -0.784 0.113 0.214 RESID 141 (G): 1.124 ----- ----- 0.714 ----- 0.722 RESID 142 (S): -3.220 -0.094 ----- 2.533 1.990 -0.347 RESID 143 (R): 1.707 0.158 ----- -0.813 0.629 0.268 RESID 144 (L): 2.410 -0.071 ----- -0.517 0.640 0.294 RESID 145 (A): 2.116 0.007 ----- -0.195 0.342 -0.099 RESID 146 (C): -2.139 -0.188 ----- -0.240 -1.252 0.118 RESID 147 (G): 1.201 ----- ----- 0.423 ----- -0.028 RESID 148 (V): ----- ----- ----- -0.817 0.340 ----- RESID 149 (I): 4.592 -0.451 ----- 1.723 1.468 0.013 RESID 150 (G): -2.308 ----- ----- -1.011 ----- -0.347 RESID 151 (I): 0.915 0.179 ----- -0.549 1.697 0.324 RESID 152 (A): 0.398 -0.117 ----- 0.669 -0.051 0.236 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 142 Average Difference: -0.855 +/- 2.832 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 153 Average Difference: -0.101 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.589 ppm Count: 150 Average Difference: 0.696 +/- 1.433 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 125 Average Difference: -0.089 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 142 Average Difference: -0.114 +/- 0.419 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.878 113.878 109.367 4.511 RESID 2 (T): HA 4.269 4.269 4.617 -0.348 RESID 2 (T): CA 62.596 62.596 61.997 0.599 RESID 2 (T): CB 70.023 70.023 69.201 0.822 RESID 2 (T): H 8.104 8.104 7.923 0.181 RESID 3 (K): N 123.121 123.121 118.983 4.138 RESID 3 (K): HA 4.273 4.273 4.329 -0.056 RESID 3 (K): CA 57.104 57.104 56.942 0.162 RESID 3 (K): CB 33.257 33.257 32.076 1.181 RESID 3 (K): H 8.253 8.253 7.856 0.397 RESID 4 (A): N 124.237 124.237 125.919 -1.682 RESID 4 (A): HA 4.247 4.247 4.198 0.049 RESID 4 (A): CA 53.390 53.390 54.650 -1.260 RESID 4 (A): CB 19.486 19.486 18.210 1.276 RESID 4 (A): H 8.231 8.231 8.598 -0.367 RESID 5 (V): N 117.324 117.324 111.533 5.791 RESID 5 (V): HA 3.984 3.984 3.973 0.011 RESID 5 (V): CA 63.495 63.495 64.136 -0.641 RESID 5 (V): CB 32.777 32.777 30.852 1.925 RESID 5 (V): H 7.938 7.938 7.955 -0.017 RESID 6 (C): N 121.485 121.485 118.398 3.087 RESID 6 (C): HA 4.585 4.585 4.334 0.251 RESID 6 (C): CA 59.774 59.774 62.191 -2.417 RESID 6 (C): CB 27.804 27.804 27.598 0.206 RESID 6 (C): H 8.192 8.192 8.111 0.081 RESID 7 (V): N 121.087 121.087 121.666 -0.579 RESID 7 (V): HA 4.038 4.038 3.687 0.351 RESID 7 (V): CA 63.662 63.662 66.513 -2.851 RESID 7 (V): CB 32.544 32.544 32.107 0.437 RESID 7 (V): H 8.043 8.043 7.417 0.626 RESID 8 (L): N 122.536 122.536 112.239 10.297 RESID 8 (L): HA 4.284 4.284 4.286 -0.002 RESID 8 (L): CA 55.722 55.722 56.790 -1.068 RESID 8 (L): CB 42.121 42.121 40.713 1.408 RESID 8 (L): H 8.011 8.011 7.759 0.252 RESID 9 (K): N 120.294 120.294 117.210 3.084 RESID 9 (K): HA 4.323 4.323 4.397 -0.074 RESID 9 (K): CA 56.676 56.676 56.204 0.472 RESID 9 (K): CB 33.032 33.032 33.545 -0.513 RESID 9 (K): H 8.002 8.002 7.848 0.154 RESID 10 (G): N 109.728 109.728 108.955 0.773 RESID 10 (G): CA 45.631 45.631 45.904 -0.273 RESID 10 (G): H 8.398 8.398 8.523 -0.125 RESID 11 (D): N 118.485 118.485 121.182 -2.697 RESID 11 (D): HA 4.731 4.731 4.648 0.083 RESID 11 (D): CA 53.394 53.394 53.997 -0.603 RESID 11 (D): CB 39.189 39.189 41.331 -2.142 RESID 11 (D): H 8.173 8.173 7.655 0.518 RESID 12 (G): N 109.050 109.050 109.982 -0.932 RESID 12 (G): CA 46.409 46.409 44.092 2.317 RESID 12 (G): H 8.388 8.388 8.174 0.214 RESID 13 (P): HA 4.417 4.417 4.613 -0.196 RESID 13 (P): CA 64.874 64.874 62.343 2.531 RESID 13 (P): CB 32.400 32.400 32.553 -0.153 RESID 14 (V): N 116.944 116.944 119.429 -2.485 RESID 14 (V): HA 3.756 3.756 3.679 0.077 RESID 14 (V): CA 65.860 65.860 64.825 1.035 RESID 14 (V): CB 31.773 31.773 31.657 0.116 RESID 14 (V): H 7.951 7.951 8.477 -0.526 RESID 15 (Q): N 120.020 120.020 120.606 -0.586 RESID 15 (Q): HA 3.977 3.977 4.154 -0.177 RESID 15 (Q): CA 58.770 58.770 58.324 0.446 RESID 15 (Q): CB 28.499 28.499 27.532 0.967 RESID 15 (Q): H 8.261 8.261 8.456 -0.195 RESID 16 (G): N 106.677 106.677 108.746 -2.069 RESID 16 (G): CA 47.182 47.182 47.131 0.051 RESID 16 (G): H 8.269 8.269 8.400 -0.131 RESID 17 (I): N 121.945 121.945 122.609 -0.664 RESID 17 (I): HA 3.881 3.881 3.882 -0.001 RESID 17 (I): CA 64.841 64.841 65.367 -0.526 RESID 17 (I): CB 38.311 38.311 38.141 0.170 RESID 17 (I): H 7.937 7.937 7.508 0.429 RESID 18 (I): N 120.783 120.783 120.952 -0.169 RESID 18 (I): HA 3.757 3.757 3.784 -0.027 RESID 18 (I): CA 64.974 64.974 63.119 1.855 RESID 18 (I): CB 38.064 38.064 37.997 0.067 RESID 18 (I): H 8.020 8.020 8.314 -0.294 RESID 19 (N): N 118.486 118.486 117.590 0.896 RESID 19 (N): HA 4.487 4.487 4.545 -0.058 RESID 19 (N): CA 55.920 55.920 56.313 -0.393 RESID 19 (N): CB 38.571 38.571 38.683 -0.112 RESID 19 (N): H 8.390 8.390 8.587 -0.197 RESID 20 (F): N 120.505 120.505 121.402 -0.897 RESID 20 (F): HA 4.292 4.292 4.261 0.031 RESID 20 (F): CA 61.311 61.311 61.318 -0.007 RESID 20 (F): CB 39.704 39.704 39.989 -0.285 RESID 20 (F): H 8.046 8.046 7.764 0.282 RESID 21 (E): N 118.577 118.577 119.402 -0.825 RESID 21 (E): HA 3.875 3.875 3.503 0.372 RESID 21 (E): CA 59.172 59.172 59.514 -0.342 RESID 21 (E): CB 28.011 28.011 29.099 -1.088 RESID 21 (E): H 8.410 8.410 8.391 0.019 RESID 22 (Q): N 117.667 117.667 117.475 0.192 RESID 22 (Q): HA 4.017 4.017 4.018 -0.001 RESID 22 (Q): CA 58.262 58.262 58.466 -0.204 RESID 22 (Q): CB 29.152 29.152 28.619 0.533 RESID 22 (Q): H 8.176 8.176 7.835 0.341 RESID 23 (K): N 119.015 119.015 116.646 2.369 RESID 23 (K): HA 4.182 4.182 4.190 -0.008 RESID 23 (K): CA 57.936 57.936 57.528 0.408 RESID 23 (K): CB 33.006 33.006 32.809 0.196 RESID 23 (K): H 7.764 7.764 7.745 0.019 RESID 24 (E): N 118.042 118.042 117.692 0.350 RESID 24 (E): HA 4.274 4.274 4.417 -0.143 RESID 24 (E): CA 56.296 56.296 56.715 -0.419 RESID 24 (E): CB 28.680 28.680 30.186 -1.506 RESID 24 (E): H 7.840 7.840 7.479 0.361 RESID 25 (S): N 114.748 114.748 117.833 -3.085 RESID 25 (S): HA 4.289 4.289 4.028 0.261 RESID 25 (S): CA 59.599 59.599 61.772 -2.172 RESID 25 (S): CB 64.003 64.003 63.013 0.990 RESID 25 (S): H 7.939 7.939 8.651 -0.712 RESID 26 (N): N 119.394 119.394 117.719 1.675 RESID 26 (N): HA 4.768 4.768 4.719 0.049 RESID 26 (N): CA 53.617 53.617 52.790 0.827 RESID 26 (N): CB 39.383 39.383 38.964 0.419 RESID 26 (N): H 8.143 8.143 8.477 -0.334 RESID 27 (G): N 108.224 108.224 109.446 -1.222 RESID 27 (G): CA 46.080 46.080 44.719 1.361 RESID 27 (G): H 8.104 8.104 7.982 0.122 RESID 28 (P): CA 64.690 64.690 62.171 2.519 RESID 28 (P): CB 32.442 32.442 32.641 -0.199 RESID 29 (V): N 120.143 120.143 113.265 6.878 RESID 29 (V): HA 3.935 3.935 3.855 0.080 RESID 29 (V): CA 64.369 64.369 65.095 -0.726 RESID 29 (V): CB 32.367 32.367 31.663 0.704 RESID 29 (V): H 7.885 7.885 8.404 -0.519 RESID 30 (K): N 123.773 123.773 120.237 3.536 RESID 30 (K): HA 4.313 4.313 4.150 0.163 RESID 30 (K): CA 57.700 57.700 58.978 -1.278 RESID 30 (K): CB 32.595 32.595 31.980 0.615 RESID 30 (K): H 8.285 8.285 8.082 0.203 RESID 31 (V): N 119.334 119.334 113.207 6.127 RESID 31 (V): HA 3.862 3.862 4.266 -0.405 RESID 31 (V): CA 65.211 65.211 64.587 0.624 RESID 31 (V): CB 32.386 32.386 32.182 0.204 RESID 31 (V): H 8.115 8.115 7.822 0.293 RESID 32 (W): N 121.043 121.043 122.824 -1.781 RESID 32 (W): HA 4.553 4.553 4.480 0.073 RESID 32 (W): CA 59.589 59.589 60.292 -0.703 RESID 32 (W): CB 29.984 29.984 30.043 -0.059 RESID 32 (W): H 8.133 8.133 8.988 -0.855 RESID 33 (G): N 105.149 105.149 105.249 -0.100 RESID 33 (G): CA 47.162 47.162 46.982 0.180 RESID 33 (G): H 8.239 8.239 8.184 0.055 RESID 34 (S): N 116.819 116.819 117.186 -0.367 RESID 34 (S): HA 4.419 4.419 4.317 0.102 RESID 34 (S): CA 61.268 61.268 61.059 0.209 RESID 34 (S): CB 63.858 63.858 63.199 0.659 RESID 34 (S): H 7.846 7.846 7.889 -0.043 RESID 35 (I): N 120.825 120.825 119.841 0.984 RESID 35 (I): HA 3.866 3.866 3.840 0.026 RESID 35 (I): CA 64.313 64.313 62.320 1.993 RESID 35 (I): CB 38.571 38.571 36.682 1.889 RESID 35 (I): H 7.964 7.964 7.506 0.458 RESID 36 (K): CA 57.121 57.121 57.766 -0.645 RESID 36 (K): CB 33.285 33.285 33.694 -0.409 RESID 37 (G): N 106.687 106.687 108.818 -2.131 RESID 37 (G): CA 46.772 46.772 46.480 0.292 RESID 37 (G): H 8.085 8.085 7.942 0.143 RESID 38 (L): N 121.071 121.071 119.663 1.408 RESID 38 (L): HA 4.183 4.183 4.084 0.099 RESID 38 (L): CA 57.571 57.571 57.466 0.105 RESID 38 (L): CB 42.741 42.741 40.458 2.283 RESID 38 (L): H 7.844 7.844 7.714 0.130 RESID 39 (T): N 108.195 108.195 115.776 -7.581 RESID 39 (T): HA 4.272 4.272 4.031 0.241 RESID 39 (T): CA 64.657 64.657 66.730 -2.073 RESID 39 (T): CB 69.276 69.276 68.552 0.724 RESID 39 (T): H 7.892 7.892 7.613 0.279 RESID 40 (E): N 120.435 120.435 122.279 -1.844 RESID 40 (E): HA 4.174 4.174 4.087 0.087 RESID 40 (E): CA 57.983 57.983 59.077 -1.094 RESID 40 (E): CB 28.276 28.276 29.424 -1.148 RESID 40 (E): H 7.795 7.795 7.735 0.060 RESID 41 (G): N 107.307 107.307 108.335 -1.028 RESID 41 (G): CA 46.026 46.026 47.017 -0.991 RESID 41 (G): H 8.121 8.121 8.178 -0.057 RESID 42 (L): N 119.854 119.854 121.451 -1.597 RESID 42 (L): HA 4.261 4.261 4.138 0.123 RESID 42 (L): CA 56.017 56.017 57.697 -1.680 RESID 42 (L): CB 42.253 42.253 42.385 -0.132 RESID 42 (L): H 7.717 7.717 8.169 -0.452 RESID 43 (H): N 117.040 117.040 116.160 0.880 RESID 43 (H): HA 4.591 4.591 4.701 -0.110 RESID 43 (H): CA 56.677 56.677 58.505 -1.829 RESID 43 (H): CB 28.811 28.811 30.671 -1.860 RESID 43 (H): H 8.140 8.140 8.036 0.104 RESID 44 (G): N 108.158 108.158 108.257 -0.099 RESID 44 (G): CA 45.827 45.827 47.138 -1.311 RESID 44 (G): H 8.386 8.386 8.709 -0.323 RESID 45 (F): N 119.712 119.712 119.694 0.018 RESID 45 (F): HA 4.493 4.493 4.489 0.004 RESID 45 (F): CA 58.467 58.467 59.714 -1.246 RESID 45 (F): CB 40.129 40.129 40.130 -0.000 RESID 45 (F): H 7.803 7.803 8.051 -0.248 RESID 46 (H): N 119.351 119.351 115.070 4.281 RESID 46 (H): HA 4.749 4.749 4.660 0.089 RESID 46 (H): CA 55.355 55.355 56.596 -1.241 RESID 46 (H): CB 29.476 29.476 32.023 -2.547 RESID 46 (H): H 8.211 8.211 8.026 0.185 RESID 47 (V): N 120.906 120.906 118.931 1.975 RESID 47 (V): HA 4.068 4.068 4.022 0.046 RESID 47 (V): CA 63.205 63.205 62.900 0.305 RESID 47 (V): CB 32.835 32.835 32.914 -0.079 RESID 47 (V): H 8.213 8.213 7.861 0.352 RESID 48 (H): N 118.080 118.080 120.906 -2.826 RESID 48 (H): HA 4.643 4.643 4.626 0.017 RESID 48 (H): CA 55.333 55.333 58.143 -2.810 RESID 48 (H): CB 29.179 29.179 31.197 -2.018 RESID 48 (H): H 8.452 8.452 8.184 0.268 RESID 49 (E): N 119.350 119.350 118.169 1.181 RESID 49 (E): HA 4.190 4.190 4.153 0.037 RESID 49 (E): H 8.189 8.189 8.088 0.101 RESID 50 (F): N 119.187 119.187 115.689 3.498 RESID 50 (F): HA 4.626 4.626 4.418 0.208 RESID 50 (F): CA 57.964 57.964 58.104 -0.140 RESID 50 (F): CB 39.827 39.827 42.078 -2.251 RESID 50 (F): H 8.066 8.066 8.216 -0.150 RESID 51 (G): N 109.009 109.009 106.944 2.065 RESID 51 (G): CA 45.572 45.572 44.570 1.002 RESID 51 (G): H 8.251 8.251 7.645 0.606 RESID 52 (D): N 118.573 118.573 118.544 0.029 RESID 52 (D): HA 4.638 4.638 4.310 0.328 RESID 52 (D): CA 53.645 53.645 55.464 -1.819 RESID 52 (D): CB 38.972 38.972 39.972 -1.000 RESID 52 (D): H 8.063 8.063 7.989 0.074 RESID 53 (N): N 114.829 114.829 114.388 0.441 RESID 53 (N): HA 4.736 4.736 4.759 -0.023 RESID 53 (N): CA 53.733 53.733 53.876 -0.142 RESID 53 (N): CB 39.053 39.053 40.322 -1.269 RESID 53 (N): H 8.606 8.606 8.897 -0.291 RESID 54 (T): N 113.974 113.974 108.802 5.172 RESID 54 (T): HA 4.274 4.274 4.570 -0.296 RESID 54 (T): CA 62.420 62.420 62.101 0.319 RESID 54 (T): CB 69.880 69.880 69.151 0.729 RESID 54 (T): H 8.059 8.059 7.841 0.218 RESID 55 (A): N 125.803 125.803 123.819 1.984 RESID 55 (A): HA 4.297 4.297 4.378 -0.081 RESID 55 (A): CA 52.822 52.822 51.946 0.876 RESID 55 (A): CB 19.677 19.677 20.560 -0.883 RESID 55 (A): H 8.180 8.180 8.040 0.140 RESID 56 (G): N 107.810 107.810 106.645 1.165 RESID 56 (G): CA 44.877 44.877 44.986 -0.109 RESID 56 (G): H 8.055 8.055 7.383 0.672 RESID 57 (C): N 118.620 118.620 123.668 -5.048 RESID 57 (C): HA 4.583 4.583 3.989 0.594 RESID 57 (C): CA 58.892 58.892 61.922 -3.030 RESID 57 (C): CB 28.240 28.240 27.677 0.563 RESID 57 (C): H 8.134 8.134 8.693 -0.559 RESID 58 (T): N 116.115 116.115 111.441 4.674 RESID 58 (T): HA 4.395 4.395 4.429 -0.034 RESID 58 (T): CA 62.254 62.254 63.191 -0.937 RESID 58 (T): CB 70.017 70.017 69.708 0.309 RESID 58 (T): H 8.210 8.210 8.130 0.080 RESID 59 (S): N 117.847 117.847 116.852 0.995 RESID 59 (S): HA 4.446 4.446 4.597 -0.151 RESID 59 (S): CA 58.673 58.673 58.764 -0.091 RESID 59 (S): CB 64.173 64.173 64.304 -0.131 RESID 59 (S): H 8.184 8.184 8.219 -0.035 RESID 60 (A): N 125.768 125.768 124.611 1.157 RESID 60 (A): HA 4.361 4.361 3.925 0.436 RESID 60 (A): CA 52.806 52.806 53.844 -1.038 RESID 60 (A): CB 19.730 19.730 17.479 2.251 RESID 60 (A): H 8.230 8.230 8.123 0.107 RESID 61 (G): N 107.118 107.118 105.499 1.619 RESID 61 (G): CA 45.697 45.697 44.557 1.140 RESID 61 (G): H 7.968 7.968 8.205 -0.237 RESID 62 (P): CA 62.674 62.674 63.135 -0.461 RESID 62 (P): CB 34.800 34.800 29.797 5.003 RESID 63 (H): N 118.920 118.920 118.815 0.105 RESID 63 (H): HA 4.760 4.760 4.079 0.681 RESID 63 (H): CA 55.139 55.139 59.449 -4.310 RESID 63 (H): CB 29.307 29.307 28.493 0.814 RESID 63 (H): H 8.667 8.667 8.552 0.115 RESID 64 (F): N 121.737 121.737 121.629 0.108 RESID 64 (F): HA 4.597 4.597 4.384 0.213 RESID 64 (F): CA 57.720 57.720 58.025 -0.305 RESID 64 (F): CB 40.252 40.252 37.911 2.341 RESID 64 (F): H 8.353 8.353 8.261 0.092 RESID 65 (N): N 122.216 122.216 124.103 -1.887 RESID 65 (N): HA 4.884 4.884 4.675 0.209 RESID 65 (N): CA 50.784 50.784 52.653 -1.869 RESID 65 (N): CB 39.422 39.422 38.896 0.526 RESID 65 (N): H 8.328 8.328 7.873 0.455 RESID 66 (P): CA 63.910 63.910 63.629 0.281 RESID 66 (P): CB 32.314 32.314 32.303 0.010 RESID 67 (L): N 119.243 119.243 113.265 5.978 RESID 67 (L): HA 4.275 4.275 4.022 0.253 RESID 67 (L): CA 55.668 55.668 55.964 -0.296 RESID 67 (L): CB 41.989 41.989 40.802 1.187 RESID 67 (L): H 8.004 8.004 8.460 -0.456 RESID 68 (S): N 115.127 115.127 115.320 -0.193 RESID 68 (S): HA 4.332 4.332 4.661 -0.329 RESID 68 (S): CA 58.869 58.869 57.405 1.464 RESID 68 (S): CB 64.050 64.050 63.331 0.720 RESID 68 (S): H 7.804 7.804 7.612 0.192 RESID 69 (R): N 122.396 122.396 123.905 -1.509 RESID 69 (R): HA 4.327 4.327 3.978 0.349 RESID 69 (R): CA 56.239 56.239 58.055 -1.816 RESID 69 (R): CB 30.955 30.955 27.807 3.148 RESID 69 (R): H 8.059 8.059 9.129 -1.069 RESID 70 (K): N 121.729 121.729 118.333 3.396 RESID 70 (K): HA 4.247 4.247 4.187 0.060 RESID 70 (K): CA 56.534 56.534 57.344 -0.810 RESID 70 (K): CB 33.221 33.221 31.950 1.272 RESID 70 (K): H 8.111 8.111 7.993 0.118 RESID 71 (H): N 119.491 119.491 120.835 -1.344 RESID 71 (H): HA 4.724 4.724 4.604 0.120 RESID 71 (H): CA 55.335 55.335 55.667 -0.332 RESID 71 (H): CB 29.465 29.465 29.396 0.069 RESID 71 (H): H 8.426 8.426 7.789 0.637 RESID 72 (G): N 110.487 110.487 112.959 -2.472 RESID 72 (G): CA 45.276 45.276 44.162 1.114 RESID 72 (G): H 8.399 8.399 7.696 0.703 RESID 73 (G): N 108.908 108.908 109.936 -1.028 RESID 73 (G): CA 44.888 44.888 46.952 -2.064 RESID 73 (G): H 8.185 8.185 8.455 -0.270 RESID 74 (P): CA 63.610 63.610 63.169 0.441 RESID 74 (P): CB 32.388 32.388 30.775 1.613 RESID 75 (K): N 120.476 120.476 114.916 5.560 RESID 75 (K): HA 4.252 4.252 4.515 -0.263 RESID 75 (K): CA 56.917 56.917 55.310 1.607 RESID 75 (K): CB 32.806 32.806 34.226 -1.420 RESID 75 (K): H 8.357 8.357 7.029 1.328 RESID 76 (D): N 120.089 120.089 119.073 1.016 RESID 76 (D): HA 4.572 4.572 3.919 0.653 RESID 76 (D): CA 53.947 53.947 56.149 -2.202 RESID 76 (D): CB 39.625 39.625 40.237 -0.612 RESID 76 (D): H 8.175 8.175 8.944 -0.769 RESID 77 (E): N 120.948 120.948 117.951 2.997 RESID 77 (E): HA 4.326 4.326 4.382 -0.056 RESID 77 (E): CA 56.226 56.226 56.577 -0.351 RESID 77 (E): CB 28.973 28.973 30.744 -1.771 RESID 77 (E): H 8.295 8.295 7.561 0.734 RESID 78 (E): N 120.434 120.434 120.758 -0.324 RESID 78 (E): HA 4.337 4.337 3.962 0.375 RESID 78 (E): CA 56.486 56.486 59.521 -3.035 RESID 78 (E): CB 28.953 28.953 29.887 -0.934 RESID 78 (E): H 8.279 8.279 8.065 0.214 RESID 79 (R): N 121.214 121.214 114.466 6.748 RESID 79 (R): HA 4.258 4.258 4.385 -0.127 RESID 79 (R): CA 56.322 56.322 55.976 0.346 RESID 79 (R): CB 31.076 31.076 29.762 1.314 RESID 79 (R): H 8.138 8.138 7.695 0.443 RESID 80 (H): N 119.522 119.522 119.005 0.517 RESID 80 (H): HA 4.740 4.740 4.626 0.114 RESID 80 (H): CA 55.578 55.578 58.911 -3.333 RESID 80 (H): CB 29.341 29.341 33.478 -4.137 RESID 80 (H): H 8.478 8.478 7.761 0.717 RESID 81 (V): N 119.368 119.368 113.949 5.419 RESID 81 (V): HA 4.054 4.054 4.524 -0.470 RESID 81 (V): CA 63.132 63.132 62.792 0.340 RESID 81 (V): CB 32.762 32.762 32.459 0.303 RESID 81 (V): H 8.209 8.209 7.598 0.611 RESID 82 (G): N 111.108 111.108 110.348 0.760 RESID 82 (G): CA 45.726 45.726 47.462 -1.736 RESID 82 (G): H 8.389 8.389 7.888 0.501 RESID 83 (D): N 118.799 118.799 117.457 1.342 RESID 83 (D): HA 4.715 4.715 4.866 -0.151 RESID 83 (D): CA 53.480 53.480 54.274 -0.794 RESID 83 (D): CB 39.407 39.407 41.916 -2.509 RESID 83 (D): H 8.269 8.269 7.878 0.391 RESID 84 (L): N 121.654 121.654 121.349 0.305 RESID 84 (L): HA 4.275 4.275 4.387 -0.112 RESID 84 (L): CA 56.163 56.163 56.672 -0.509 RESID 84 (L): CB 42.404 42.404 42.678 -0.274 RESID 84 (L): H 8.242 8.242 7.869 0.373 RESID 85 (G): N 107.639 107.639 107.500 0.139 RESID 85 (G): CA 45.956 45.956 47.567 -1.611 RESID 85 (G): H 8.227 8.227 8.209 0.018 RESID 86 (N): N 119.004 119.004 119.949 -0.945 RESID 86 (N): HA 4.635 4.635 4.468 0.167 RESID 86 (N): CA 53.478 53.478 55.305 -1.827 RESID 86 (N): CB 39.228 39.228 38.477 0.751 RESID 86 (N): H 8.209 8.209 8.087 0.122 RESID 87 (V): N 119.635 119.635 116.952 2.683 RESID 87 (V): HA 4.111 4.111 3.899 0.212 RESID 87 (V): CA 63.635 63.635 65.847 -2.213 RESID 87 (V): CB 32.591 32.591 31.995 0.596 RESID 87 (V): H 7.983 7.983 7.930 0.053 RESID 88 (T): N 115.459 115.459 113.672 1.787 RESID 88 (T): HA 4.238 4.238 4.229 0.009 RESID 88 (T): CA 63.217 63.217 64.321 -1.104 RESID 88 (T): CB 69.607 69.607 68.880 0.727 RESID 88 (T): H 8.003 8.003 7.371 0.632 RESID 89 (A): N 125.081 125.081 124.443 0.638 RESID 89 (A): HA 4.273 4.273 4.351 -0.078 RESID 89 (A): CA 53.253 53.253 53.542 -0.289 RESID 89 (A): CB 19.299 19.299 19.301 -0.002 RESID 89 (A): H 8.043 8.043 7.988 0.055 RESID 90 (D): N 117.518 117.518 117.161 0.357 RESID 90 (D): HA 4.619 4.619 4.474 0.145 RESID 90 (D): CA 53.570 53.570 56.017 -2.447 RESID 90 (D): CB 38.694 38.694 39.547 -0.853 RESID 90 (D): H 8.179 8.179 8.589 -0.410 RESID 91 (K): N 120.972 120.972 117.321 3.651 RESID 91 (K): HA 4.228 4.228 4.437 -0.209 RESID 91 (K): CA 57.634 57.634 56.402 1.232 RESID 91 (K): CB 32.822 32.822 33.487 -0.665 RESID 91 (K): H 8.157 8.157 7.688 0.469 RESID 92 (D): N 118.478 118.478 117.085 1.393 RESID 92 (D): HA 4.702 4.702 4.766 -0.064 RESID 92 (D): CA 53.654 53.654 54.390 -0.736 RESID 92 (D): CB 39.016 39.016 43.321 -4.305 RESID 92 (D): H 8.279 8.279 8.119 0.160 RESID 93 (G): N 108.203 108.203 108.848 -0.645 RESID 93 (G): CA 46.167 46.167 46.341 -0.174 RESID 93 (G): H 8.139 8.139 8.612 -0.473 RESID 94 (V): N 118.536 118.536 122.581 -4.045 RESID 94 (V): HA 4.057 4.057 3.608 0.449 RESID 94 (V): CA 63.057 63.057 65.595 -2.538 RESID 94 (V): CB 32.715 32.715 31.499 1.216 RESID 94 (V): H 7.859 7.859 7.996 -0.137 RESID 95 (A): N 125.166 125.166 121.409 3.757 RESID 95 (A): HA 4.309 4.309 4.049 0.260 RESID 95 (A): CA 53.109 53.109 55.411 -2.302 RESID 95 (A): CB 19.476 19.476 18.381 1.095 RESID 95 (A): H 8.196 8.196 8.325 -0.129 RESID 96 (D): N 117.621 117.621 119.734 -2.113 RESID 96 (D): HA 4.593 4.593 4.377 0.216 RESID 96 (D): CA 54.431 54.431 57.092 -2.661 RESID 96 (D): CB 38.460 38.460 40.423 -1.963 RESID 96 (D): H 8.245 8.245 7.865 0.380 RESID 97 (V): N 119.278 119.278 119.504 -0.226 RESID 97 (V): HA 4.052 4.052 3.634 0.418 RESID 97 (V): CA 63.665 63.665 66.382 -2.716 RESID 97 (V): CB 32.769 32.769 31.729 1.040 RESID 97 (V): H 7.930 7.930 8.417 -0.487 RESID 98 (S): N 118.013 118.013 114.429 3.584 RESID 98 (S): HA 4.555 4.555 4.207 0.348 RESID 98 (S): CA 59.409 59.409 61.603 -2.194 RESID 98 (S): CB 63.880 63.880 62.911 0.969 RESID 98 (S): H 8.150 8.150 7.829 0.321 RESID 99 (I): N 124.033 124.033 119.497 4.536 RESID 99 (I): HA 3.911 3.911 4.164 -0.253 RESID 99 (I): CA 64.324 64.324 61.570 2.754 RESID 99 (I): CB 38.186 38.186 38.260 -0.074 RESID 99 (I): H 8.491 8.491 7.455 1.036 RESID 100 (E): N 120.010 120.010 121.926 -1.916 RESID 100 (E): HA 4.193 4.193 3.990 0.203 RESID 100 (E): CA 59.558 59.558 60.455 -0.897 RESID 100 (E): CB 28.408 28.408 29.831 -1.423 RESID 100 (E): H 8.461 8.461 8.810 -0.349 RESID 101 (D): N 116.738 116.738 119.441 -2.703 RESID 101 (D): HA 4.475 4.475 4.363 0.112 RESID 101 (D): CA 55.806 55.806 57.340 -1.534 RESID 101 (D): CB 37.959 37.959 40.864 -2.905 RESID 101 (D): H 8.299 8.299 8.066 0.233 RESID 102 (S): N 116.719 116.719 115.473 1.246 RESID 102 (S): HA 4.326 4.326 4.156 0.170 RESID 102 (S): CA 62.145 62.145 61.588 0.557 RESID 102 (S): CB 63.514 63.514 63.327 0.187 RESID 102 (S): H 7.996 7.996 7.622 0.374 RESID 103 (V): N 120.299 120.299 122.045 -1.746 RESID 103 (V): HA 3.919 3.919 3.745 0.174 RESID 103 (V): CA 65.982 65.982 65.683 0.298 RESID 103 (V): CB 32.248 32.248 31.766 0.482 RESID 103 (V): H 8.004 8.004 8.151 -0.147 RESID 104 (I): N 119.637 119.637 118.058 1.579 RESID 104 (I): HA 4.250 4.250 3.789 0.461 RESID 104 (I): CA 63.961 63.961 64.788 -0.827 RESID 104 (I): CB 38.444 38.444 38.023 0.421 RESID 104 (I): H 7.986 7.986 8.123 -0.137 RESID 105 (S): N 116.578 116.578 114.728 1.850 RESID 105 (S): HA 4.338 4.338 4.312 0.026 RESID 105 (S): CA 60.792 60.792 60.578 0.214 RESID 105 (S): CB 63.648 63.648 64.059 -0.411 RESID 105 (S): H 7.991 7.991 7.943 0.048 RESID 106 (L): N 121.973 121.973 122.745 -0.772 RESID 106 (L): HA 4.333 4.333 4.079 0.254 RESID 106 (L): CA 56.456 56.456 57.257 -0.801 RESID 106 (L): CB 42.491 42.491 41.810 0.681 RESID 106 (L): H 8.064 8.064 8.654 -0.590 RESID 107 (S): N 113.080 113.080 115.832 -2.752 RESID 107 (S): HA 4.260 4.260 4.357 -0.097 RESID 107 (S): CA 60.550 60.550 61.807 -1.257 RESID 107 (S): CB 64.082 64.082 62.447 1.635 RESID 107 (S): H 7.993 7.993 8.037 -0.044 RESID 108 (G): N 108.665 108.665 109.062 -0.397 RESID 108 (G): CA 46.201 46.201 46.860 -0.659 RESID 108 (G): H 8.076 8.076 7.940 0.136 RESID 109 (D): N 118.539 118.539 121.588 -3.049 RESID 109 (D): HA 4.727 4.727 4.306 0.421 RESID 109 (D): CA 53.610 53.610 57.261 -3.651 RESID 109 (D): CB 38.530 38.530 39.658 -1.128 RESID 109 (D): H 8.149 8.149 8.591 -0.442 RESID 110 (H): N 117.426 117.426 118.713 -1.287 RESID 110 (H): HA 4.645 4.645 4.657 -0.012 RESID 110 (H): CA 56.234 56.234 58.480 -2.245 RESID 110 (H): CB 28.791 28.791 31.038 -2.247 RESID 110 (H): H 8.313 8.313 7.710 0.603 RESID 111 (C): N 118.531 118.531 119.040 -0.509 RESID 111 (C): HA 4.494 4.494 4.142 0.352 RESID 111 (C): CA 59.895 59.895 63.291 -3.397 RESID 111 (C): CB 27.733 27.733 27.756 -0.023 RESID 111 (C): H 8.323 8.323 8.335 -0.012 RESID 112 (I): N 121.659 121.659 121.051 0.608 RESID 112 (I): HA 4.260 4.260 3.695 0.565 RESID 112 (I): CA 63.080 63.080 65.532 -2.452 RESID 112 (I): CB 39.145 39.145 38.297 0.848 RESID 112 (I): H 8.262 8.262 8.228 0.034 RESID 113 (I): N 121.470 121.470 118.312 3.158 RESID 113 (I): HA 4.272 4.272 3.915 0.357 RESID 113 (I): CA 63.124 63.124 64.397 -1.273 RESID 113 (I): CB 38.950 38.950 37.206 1.744 RESID 113 (I): H 8.035 8.035 7.513 0.522 RESID 114 (G): N 109.354 109.354 108.747 0.607 RESID 114 (G): CA 46.707 46.707 46.920 -0.213 RESID 114 (G): H 8.272 8.272 8.313 -0.041 RESID 115 (R): N 119.411 119.411 121.009 -1.598 RESID 115 (R): HA 4.219 4.219 4.066 0.153 RESID 115 (R): CA 58.168 58.168 58.993 -0.825 RESID 115 (R): CB 30.771 30.771 30.147 0.624 RESID 115 (R): H 8.067 8.067 8.069 -0.002 RESID 116 (T): N 113.652 113.652 114.009 -0.357 RESID 116 (T): HA 4.305 4.305 4.100 0.205 RESID 116 (T): CA 63.696 63.696 66.109 -2.413 RESID 116 (T): CB 69.290 69.290 69.470 -0.180 RESID 116 (T): H 7.967 7.967 7.958 0.009 RESID 117 (L): N 122.537 122.537 117.197 5.340 RESID 117 (L): HA 4.295 4.295 4.784 -0.489 RESID 117 (L): CA 57.340 57.340 56.997 0.343 RESID 117 (L): CB 42.470 42.470 42.154 0.316 RESID 117 (L): H 8.012 8.012 7.435 0.577 RESID 118 (V): N 118.309 118.309 118.248 0.061 RESID 118 (V): HA 3.947 3.947 3.969 -0.022 RESID 118 (V): CA 64.736 64.736 65.627 -0.891 RESID 118 (V): CB 32.395 32.395 32.385 0.010 RESID 118 (V): H 7.798 7.798 8.168 -0.370 RESID 119 (V): N 118.602 118.602 116.300 2.302 RESID 119 (V): HA 3.966 3.966 4.115 -0.149 RESID 119 (V): CA 64.380 64.380 62.052 2.328 RESID 119 (V): CB 32.410 32.410 31.524 0.886 RESID 119 (V): H 7.964 7.964 7.381 0.583 RESID 120 (H): N 120.013 120.013 121.186 -1.173 RESID 120 (H): HA 4.599 4.599 4.187 0.412 RESID 120 (H): CA 56.118 56.118 60.916 -4.798 RESID 120 (H): CB 29.049 29.049 30.076 -1.028 RESID 120 (H): H 8.458 8.458 8.468 -0.010 RESID 121 (E): N 120.530 120.530 117.139 3.391 RESID 121 (E): HA 4.315 4.315 4.059 0.256 RESID 121 (E): CA 56.331 56.331 59.128 -2.797 RESID 121 (E): CB 29.176 29.176 29.099 0.077 RESID 121 (E): H 8.198 8.198 9.054 -0.856 RESID 122 (K): CA 56.472 56.472 55.903 0.569 RESID 122 (K): CB 32.762 32.762 33.267 -0.505 RESID 123 (A): N 123.382 123.382 122.120 1.262 RESID 123 (A): HA 4.237 4.237 4.486 -0.249 RESID 123 (A): CA 53.525 53.525 54.017 -0.492 RESID 123 (A): CB 19.169 19.169 20.231 -1.062 RESID 123 (A): H 8.098 8.098 7.537 0.561 RESID 124 (D): N 116.914 116.914 116.841 0.073 RESID 124 (D): HA 4.577 4.577 4.769 -0.192 RESID 124 (D): CA 53.752 53.752 54.716 -0.964 RESID 124 (D): CB 38.736 38.736 41.830 -3.094 RESID 124 (D): H 8.138 8.138 8.010 0.128 RESID 125 (D): HA 4.637 4.637 4.839 -0.202 RESID 125 (D): CA 53.751 53.751 55.520 -1.769 RESID 125 (D): CB 38.864 38.864 41.987 -3.123 RESID 126 (L): N 121.184 121.184 119.642 1.542 RESID 126 (L): HA 4.276 4.276 4.439 -0.163 RESID 126 (L): CA 56.027 56.027 57.613 -1.586 RESID 126 (L): CB 42.463 42.463 41.897 0.566 RESID 126 (L): H 7.995 7.995 7.844 0.151 RESID 127 (G): N 108.377 108.377 105.500 2.877 RESID 127 (G): CA 45.723 45.723 46.528 -0.805 RESID 127 (G): H 8.276 8.276 8.373 -0.097 RESID 128 (K): N 120.480 120.480 117.754 2.726 RESID 128 (K): HA 4.332 4.332 4.467 -0.135 RESID 128 (K): CA 56.648 56.648 57.081 -0.433 RESID 128 (K): CB 33.143 33.143 33.556 -0.413 RESID 128 (K): H 8.031 8.031 7.589 0.442 RESID 129 (G): N 109.496 109.496 108.182 1.314 RESID 129 (G): CA 45.608 45.608 47.276 -1.668 RESID 129 (G): H 8.369 8.369 7.823 0.546 RESID 130 (G): N 108.473 108.473 106.888 1.585 RESID 130 (G): CA 45.618 45.618 45.298 0.320 RESID 130 (G): H 8.172 8.172 8.367 -0.195 RESID 131 (N): N 118.665 118.665 117.586 1.079 RESID 131 (N): HA 4.625 4.625 4.818 -0.193 RESID 131 (N): CA 53.599 53.599 53.181 0.418 RESID 131 (N): CB 39.156 39.156 39.832 -0.676 RESID 131 (N): H 8.272 8.272 7.605 0.667 RESID 132 (E): N 120.426 120.426 117.913 2.513 RESID 132 (E): HA 4.290 4.290 4.374 -0.084 RESID 132 (E): CA 56.638 56.638 57.434 -0.796 RESID 132 (E): CB 28.884 28.884 30.901 -2.018 RESID 132 (E): H 8.350 8.350 8.145 0.205 RESID 133 (E): N 120.132 120.132 119.748 0.384 RESID 133 (E): HA 4.271 4.271 4.320 -0.049 RESID 133 (E): CA 57.458 57.458 57.621 -0.163 RESID 133 (E): CB 28.962 28.962 30.845 -1.883 RESID 133 (E): H 8.109 8.109 7.918 0.191 RESID 134 (S): N 116.326 116.326 111.316 5.010 RESID 134 (S): HA 4.468 4.468 4.940 -0.472 RESID 134 (S): CA 58.970 58.970 56.501 2.469 RESID 134 (S): CB 64.010 64.010 64.232 -0.222 RESID 134 (S): H 8.211 8.211 7.678 0.533 RESID 135 (T): N 115.092 115.092 114.976 0.116 RESID 135 (T): HA 4.235 4.235 4.005 0.230 RESID 135 (T): CA 62.597 62.597 65.086 -2.489 RESID 135 (T): CB 69.912 69.912 68.304 1.608 RESID 135 (T): H 7.993 7.993 8.826 -0.833 RESID 136 (K): N 123.018 123.018 119.831 3.187 RESID 136 (K): HA 4.371 4.371 4.384 -0.013 RESID 136 (K): CA 56.923 56.923 57.148 -0.224 RESID 136 (K): CB 33.110 33.110 33.814 -0.704 RESID 136 (K): H 8.224 8.224 8.042 0.182 RESID 137 (T): N 113.024 113.024 114.099 -1.075 RESID 137 (T): HA 4.343 4.343 4.161 0.182 RESID 137 (T): CA 62.212 62.212 64.130 -1.918 RESID 137 (T): CB 70.003 70.003 68.926 1.077 RESID 137 (T): H 7.912 7.912 8.295 -0.383 RESID 138 (G): N 110.595 110.595 109.463 1.132 RESID 138 (G): CA 45.787 45.787 45.538 0.249 RESID 138 (G): H 8.263 8.263 8.082 0.181 RESID 139 (N): N 118.792 118.792 122.542 -3.750 RESID 139 (N): HA 4.708 4.708 4.769 -0.061 RESID 139 (N): CA 53.628 53.628 53.862 -0.234 RESID 139 (N): CB 39.366 39.366 38.687 0.679 RESID 139 (N): H 8.266 8.266 8.330 -0.064 RESID 140 (A): N 124.208 124.208 123.003 1.205 RESID 140 (A): HA 4.228 4.228 4.076 0.152 RESID 140 (A): CA 53.719 53.719 55.014 -1.295 RESID 140 (A): CB 19.334 19.334 18.742 0.592 RESID 140 (A): H 8.387 8.387 8.299 0.088 RESID 141 (G): N 106.851 106.851 104.083 2.768 RESID 141 (G): CA 46.098 46.098 45.304 0.794 RESID 141 (G): H 8.403 8.403 8.414 -0.011 RESID 142 (S): N 115.496 115.496 118.615 -3.119 RESID 142 (S): HA 4.400 4.400 4.517 -0.117 RESID 142 (S): CA 59.110 59.110 56.374 2.736 RESID 142 (S): CB 64.052 64.052 62.225 1.827 RESID 142 (S): H 8.052 8.052 7.873 0.179 RESID 143 (R): N 123.130 123.130 121.200 1.930 RESID 143 (R): HA 4.236 4.236 4.272 -0.036 RESID 143 (R): CA 57.767 57.767 58.720 -0.953 RESID 143 (R): CB 30.750 30.750 30.062 0.688 RESID 143 (R): H 8.441 8.441 8.024 0.417 RESID 144 (L): N 120.508 120.508 117.932 2.576 RESID 144 (L): HA 4.219 4.219 4.315 -0.096 RESID 144 (L): CA 56.368 56.368 56.876 -0.508 RESID 144 (L): CB 42.516 42.516 41.874 0.642 RESID 144 (L): H 8.161 8.161 7.912 0.249 RESID 145 (A): N 121.958 121.958 120.219 1.739 RESID 145 (A): HA 4.191 4.191 4.278 -0.087 RESID 145 (A): CA 53.837 53.837 53.828 0.009 RESID 145 (A): CB 19.172 19.172 18.805 0.367 RESID 145 (A): H 8.069 8.069 7.901 0.168 RESID 146 (C): N 115.264 115.264 116.953 -1.689 RESID 146 (C): HA 4.331 4.331 4.595 -0.264 RESID 146 (C): CA 60.384 60.384 58.812 1.572 RESID 146 (C): CB 27.843 27.843 29.207 -1.364 RESID 146 (C): H 8.082 8.082 8.211 -0.129 RESID 147 (G): N 109.244 109.244 108.536 0.708 RESID 147 (G): CA 46.034 46.034 44.542 1.492 RESID 147 (G): H 8.252 8.252 7.770 0.482 RESID 148 (V): CA 64.211 64.211 65.041 -0.830 RESID 148 (V): CB 32.521 32.521 31.487 1.034 RESID 149 (I): N 119.276 119.276 113.804 5.472 RESID 149 (I): HA 4.035 4.035 4.657 -0.622 RESID 149 (I): CA 62.543 62.543 58.981 3.562 RESID 149 (I): CB 38.707 38.707 36.924 1.783 RESID 149 (I): H 7.855 7.855 7.590 0.265 RESID 150 (G): N 108.750 108.750 111.729 -2.979 RESID 150 (G): CA 46.177 46.177 47.203 -1.026 RESID 150 (G): H 8.038 8.038 8.212 -0.174 RESID 151 (I): N 119.333 119.333 120.457 -1.124 RESID 151 (I): HA 4.029 4.029 3.959 0.070 RESID 151 (I): CA 62.637 62.637 60.868 1.769 RESID 151 (I): CB 38.735 38.735 35.597 3.138 RESID 151 (I): H 7.901 7.901 7.602 0.299 RESID 152 (A): N 122.591 122.591 122.257 0.334 RESID 152 (A): HA 4.194 4.194 4.304 -0.110 RESID 152 (A): CA 53.547 53.547 52.999 0.548 RESID 152 (A): CB 19.272 19.272 19.799 -0.527 RESID 152 (A): H 8.105 8.105 7.748 0.357 N HA C CA CB H RESID 3 (K): 4.138 -0.056 ----- 0.162 1.181 0.397 RESID 4 (A): -1.682 0.049 ----- -1.260 1.276 -0.367 RESID 5 (V): 5.791 0.011 ----- -0.641 1.925 -0.017 RESID 6 (C): 3.087 0.251 ----- -2.417 0.206 0.081 RESID 7 (V): -0.579 0.351 ----- -2.851 0.437 0.626 RESID 8 (L): 10.297 -0.002 ----- -1.068 1.408 0.252 RESID 9 (K): 3.084 -0.074 ----- 0.472 -0.513 0.154 RESID 10 (G): 0.773 ----- ----- -0.273 ----- -0.125 RESID 11 (D): -2.697 0.083 ----- -0.603 -2.142 0.518 RESID 12 (G): -0.932 ----- ----- 2.317 ----- 0.214 RESID 13 (P): ----- -0.196 ----- 2.531 -0.153 ----- RESID 14 (V): -2.485 0.077 ----- 1.035 0.116 -0.526 RESID 15 (Q): -0.586 -0.177 ----- 0.446 0.967 -0.195 RESID 16 (G): -2.069 ----- ----- 0.051 ----- -0.131 RESID 17 (I): -0.664 -0.001 ----- -0.526 0.170 0.429 RESID 18 (I): -0.169 -0.027 ----- 1.855 0.067 -0.294 RESID 19 (N): 0.896 -0.058 ----- -0.393 -0.112 -0.197 RESID 20 (F): -0.897 0.031 ----- -0.007 -0.285 0.282 RESID 21 (E): -0.825 0.372 ----- -0.342 -1.088 0.019 RESID 22 (Q): 0.192 -0.001 ----- -0.204 0.533 0.341 RESID 23 (K): 2.369 -0.008 ----- 0.408 0.196 0.019 RESID 24 (E): 0.350 -0.143 ----- -0.419 -1.506 0.361 RESID 25 (S): -3.085 0.261 ----- -2.172 0.990 -0.712 RESID 26 (N): 1.675 0.049 ----- 0.827 0.419 -0.334 RESID 27 (G): -1.222 ----- ----- 1.361 ----- 0.122 RESID 28 (P): ----- ----- ----- 2.519 -0.199 ----- RESID 29 (V): 6.878 0.080 ----- -0.726 0.704 -0.519 RESID 30 (K): 3.536 0.163 ----- -1.278 0.615 0.203 RESID 31 (V): 6.127 -0.405 ----- 0.624 0.204 0.293 RESID 32 (W): -1.781 0.073 ----- -0.703 -0.059 -0.855 RESID 33 (G): -0.100 ----- ----- 0.180 ----- 0.055 RESID 34 (S): -0.367 0.102 ----- 0.209 0.659 -0.043 RESID 35 (I): 0.984 0.026 ----- 1.993 1.889 0.458 RESID 36 (K): ----- ----- ----- -0.645 -0.409 ----- RESID 37 (G): -2.131 ----- ----- 0.292 ----- 0.143 RESID 38 (L): 1.408 0.099 ----- 0.105 2.283 0.130 RESID 39 (T): -7.581 0.241 ----- -2.073 0.724 0.279 RESID 40 (E): -1.844 0.087 ----- -1.094 -1.148 0.060 RESID 41 (G): -1.028 ----- ----- -0.991 ----- -0.057 RESID 42 (L): -1.597 0.123 ----- -1.680 -0.132 -0.452 RESID 43 (H): 0.880 -0.110 ----- -1.829 -1.860 0.104 RESID 44 (G): -0.099 ----- ----- -1.311 ----- -0.323 RESID 45 (F): 0.018 0.004 ----- -1.246 -0.000 -0.248 RESID 46 (H): 4.281 0.089 ----- -1.241 -2.547 0.185 RESID 47 (V): 1.975 0.046 ----- 0.305 -0.079 0.352 RESID 48 (H): -2.826 0.017 ----- -2.810 -2.018 0.268 RESID 49 (E): 1.181 0.037 ----- ----- ----- 0.101 RESID 50 (F): 3.498 0.208 ----- -0.140 -2.251 -0.150 RESID 51 (G): 2.065 ----- ----- 1.002 ----- 0.606 RESID 52 (D): 0.029 0.328 ----- -1.819 -1.000 0.074 RESID 53 (N): 0.441 -0.023 ----- -0.142 -1.269 -0.291 RESID 54 (T): 5.172 -0.296 ----- 0.319 0.729 0.218 RESID 55 (A): 1.984 -0.081 ----- 0.876 -0.883 0.140 RESID 56 (G): 1.165 ----- ----- -0.109 ----- 0.672 RESID 57 (C): -5.048 0.594 ----- -3.030 0.563 -0.559 RESID 58 (T): 4.674 -0.034 ----- -0.937 0.309 0.080 RESID 59 (S): 0.995 -0.151 ----- -0.091 -0.131 -0.035 RESID 60 (A): 1.157 0.436 ----- -1.038 2.251 0.107 RESID 61 (G): 1.619 ----- ----- 1.140 ----- -0.237 RESID 62 (P): ----- ----- ----- -0.461 5.003 ----- RESID 63 (H): 0.105 0.681 ----- -4.310 0.814 0.115 RESID 64 (F): 0.108 0.213 ----- -0.305 2.341 0.092 RESID 65 (N): -1.887 0.209 ----- -1.869 0.526 0.455 RESID 66 (P): ----- ----- ----- 0.281 0.010 ----- RESID 67 (L): 5.978 0.253 ----- -0.296 1.187 -0.456 RESID 68 (S): -0.193 -0.329 ----- 1.464 0.720 0.192 RESID 69 (R): -1.509 0.349 ----- -1.816 3.148 -1.069 RESID 70 (K): 3.396 0.060 ----- -0.810 1.272 0.118 RESID 71 (H): -1.344 0.120 ----- -0.332 0.069 0.637 RESID 72 (G): -2.472 ----- ----- 1.114 ----- 0.703 RESID 73 (G): -1.028 ----- ----- -2.064 ----- -0.270 RESID 74 (P): ----- ----- ----- 0.441 1.613 ----- RESID 75 (K): 5.560 -0.263 ----- 1.607 -1.420 1.328 RESID 76 (D): 1.016 0.653 ----- -2.202 -0.612 -0.769 RESID 77 (E): 2.997 -0.056 ----- -0.351 -1.771 0.734 RESID 78 (E): -0.324 0.375 ----- -3.035 -0.934 0.214 RESID 79 (R): 6.748 -0.127 ----- 0.346 1.314 0.443 RESID 80 (H): 0.517 0.114 ----- -3.333 -4.137 0.717 RESID 81 (V): 5.419 -0.470 ----- 0.340 0.303 0.611 RESID 82 (G): 0.760 ----- ----- -1.736 ----- 0.501 RESID 83 (D): 1.342 -0.151 ----- -0.794 -2.509 0.391 RESID 84 (L): 0.305 -0.112 ----- -0.509 -0.274 0.373 RESID 85 (G): 0.139 ----- ----- -1.611 ----- 0.018 RESID 86 (N): -0.945 0.167 ----- -1.827 0.751 0.122 RESID 87 (V): 2.683 0.212 ----- -2.213 0.596 0.053 RESID 88 (T): 1.787 0.009 ----- -1.104 0.727 0.632 RESID 89 (A): 0.638 -0.078 ----- -0.289 -0.002 0.055 RESID 90 (D): 0.357 0.145 ----- -2.447 -0.853 -0.410 RESID 91 (K): 3.651 -0.209 ----- 1.232 -0.665 0.469 RESID 92 (D): 1.393 -0.064 ----- -0.736 -4.305 0.160 RESID 93 (G): -0.645 ----- ----- -0.174 ----- -0.473 RESID 94 (V): -4.045 0.449 ----- -2.538 1.216 -0.137 RESID 95 (A): 3.757 0.260 ----- -2.302 1.095 -0.129 RESID 96 (D): -2.113 0.216 ----- -2.661 -1.963 0.380 RESID 97 (V): -0.226 0.418 ----- -2.716 1.040 -0.487 RESID 98 (S): 3.584 0.348 ----- -2.194 0.969 0.321 RESID 99 (I): 4.536 -0.253 ----- 2.754 -0.074 1.036 RESID 100 (E): -1.916 0.203 ----- -0.897 -1.423 -0.349 RESID 101 (D): -2.703 0.112 ----- -1.534 -2.905 0.233 RESID 102 (S): 1.246 0.170 ----- 0.557 0.187 0.374 RESID 103 (V): -1.746 0.174 ----- 0.298 0.482 -0.147 RESID 104 (I): 1.579 0.461 ----- -0.827 0.421 -0.137 RESID 105 (S): 1.850 0.026 ----- 0.214 -0.411 0.048 RESID 106 (L): -0.772 0.254 ----- -0.801 0.681 -0.590 RESID 107 (S): -2.752 -0.097 ----- -1.257 1.635 -0.044 RESID 108 (G): -0.397 ----- ----- -0.659 ----- 0.136 RESID 109 (D): -3.049 0.421 ----- -3.651 -1.128 -0.442 RESID 110 (H): -1.287 -0.012 ----- -2.245 -2.247 0.603 RESID 111 (C): -0.509 0.352 ----- -3.397 -0.023 -0.012 RESID 112 (I): 0.608 0.565 ----- -2.452 0.848 0.034 RESID 113 (I): 3.158 0.357 ----- -1.273 1.744 0.522 RESID 114 (G): 0.607 ----- ----- -0.213 ----- -0.041 RESID 115 (R): -1.598 0.153 ----- -0.825 0.624 -0.002 RESID 116 (T): -0.357 0.205 ----- -2.413 -0.180 0.009 RESID 117 (L): 5.340 -0.489 ----- 0.343 0.316 0.577 RESID 118 (V): 0.061 -0.022 ----- -0.891 0.010 -0.370 RESID 119 (V): 2.302 -0.149 ----- 2.328 0.886 0.583 RESID 120 (H): -1.173 0.412 ----- -4.798 -1.028 -0.010 RESID 121 (E): 3.391 0.256 ----- -2.797 0.077 -0.856 RESID 122 (K): ----- ----- ----- 0.569 -0.505 ----- RESID 123 (A): 1.262 -0.249 ----- -0.492 -1.062 0.561 RESID 124 (D): 0.073 -0.192 ----- -0.964 -3.094 0.128 RESID 125 (D): ----- -0.202 ----- -1.769 -3.123 ----- RESID 126 (L): 1.542 -0.163 ----- -1.586 0.566 0.151 RESID 127 (G): 2.877 ----- ----- -0.805 ----- -0.097 RESID 128 (K): 2.726 -0.135 ----- -0.433 -0.413 0.442 RESID 129 (G): 1.314 ----- ----- -1.668 ----- 0.546 RESID 130 (G): 1.585 ----- ----- 0.320 ----- -0.195 RESID 131 (N): 1.079 -0.193 ----- 0.418 -0.676 0.667 RESID 132 (E): 2.513 -0.084 ----- -0.796 -2.018 0.205 RESID 133 (E): 0.384 -0.049 ----- -0.163 -1.883 0.191 RESID 134 (S): 5.010 -0.472 ----- 2.469 -0.222 0.533 RESID 135 (T): 0.116 0.230 ----- -2.489 1.608 -0.833 RESID 136 (K): 3.187 -0.013 ----- -0.224 -0.704 0.182 RESID 137 (T): -1.075 0.182 ----- -1.918 1.077 -0.383 RESID 138 (G): 1.132 ----- ----- 0.249 ----- 0.181 RESID 139 (N): -3.750 -0.061 ----- -0.234 0.679 -0.064 RESID 140 (A): 1.205 0.152 ----- -1.295 0.592 0.088 RESID 141 (G): 2.768 ----- ----- 0.794 ----- -0.011 RESID 142 (S): -3.119 -0.117 ----- 2.736 1.827 0.179 RESID 143 (R): 1.930 -0.036 ----- -0.953 0.688 0.417 RESID 144 (L): 2.576 -0.096 ----- -0.508 0.642 0.249 RESID 145 (A): 1.739 -0.087 ----- 0.009 0.367 0.168 RESID 146 (C): -1.689 -0.264 ----- 1.572 -1.364 -0.129 RESID 147 (G): 0.708 ----- ----- 1.492 ----- 0.482 RESID 148 (V): ----- ----- ----- -0.830 1.034 ----- RESID 149 (I): 5.472 -0.622 ----- 3.562 1.783 0.265 RESID 150 (G): -2.979 ----- ----- -1.026 ----- -0.174 RESID 151 (I): -1.124 0.070 ----- 1.769 3.138 0.299 RESID 152 (A): 0.334 -0.110 ----- 0.548 -0.527 0.357 DATA CS_STAT_INFO N RMS: 2.763 ppm Count: 142 Average Difference: -0.807 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 153 Average Difference: -0.088 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.581 ppm Count: 150 Average Difference: 0.552 +/- 1.486 ppm DATA CS_STAT_INFO CB RMS: 1.419 ppm Count: 125 Average Difference: -0.032 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 142 Average Difference: -0.092 +/- 0.390 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.878 113.878 114.972 -1.094 RESID 2 (T): HA 4.269 4.269 4.637 -0.368 RESID 2 (T): CA 62.596 62.596 61.541 1.055 RESID 2 (T): CB 70.023 70.023 71.138 -1.115 RESID 2 (T): H 8.104 8.104 8.438 -0.334 RESID 3 (K): N 123.121 123.121 122.331 0.790 RESID 3 (K): HA 4.273 4.273 4.297 -0.024 RESID 3 (K): CA 57.104 57.104 57.594 -0.490 RESID 3 (K): CB 33.257 33.257 32.200 1.057 RESID 3 (K): H 8.253 8.253 8.661 -0.408 RESID 4 (A): N 124.237 124.237 123.330 0.907 RESID 4 (A): HA 4.247 4.247 4.356 -0.108 RESID 4 (A): CA 53.390 53.390 53.831 -0.441 RESID 4 (A): CB 19.486 19.486 18.651 0.835 RESID 4 (A): H 8.231 8.231 7.795 0.436 RESID 5 (V): N 117.324 117.324 113.421 3.903 RESID 5 (V): HA 3.984 3.984 3.889 0.095 RESID 5 (V): CA 63.495 63.495 64.634 -1.139 RESID 5 (V): CB 32.777 32.777 31.354 1.423 RESID 5 (V): H 7.938 7.938 7.841 0.097 RESID 6 (C): N 121.485 121.485 117.660 3.825 RESID 6 (C): HA 4.585 4.585 4.009 0.576 RESID 6 (C): CA 59.774 59.774 63.151 -3.377 RESID 6 (C): CB 27.804 27.804 27.481 0.323 RESID 6 (C): H 8.192 8.192 7.567 0.625 RESID 7 (V): N 121.087 121.087 120.014 1.073 RESID 7 (V): HA 4.038 4.038 3.780 0.258 RESID 7 (V): CA 63.662 63.662 65.917 -2.255 RESID 7 (V): CB 32.544 32.544 32.286 0.258 RESID 7 (V): H 8.043 8.043 7.284 0.759 RESID 8 (L): N 122.536 122.536 115.628 6.908 RESID 8 (L): HA 4.284 4.284 4.152 0.132 RESID 8 (L): CA 55.722 55.722 57.362 -1.640 RESID 8 (L): CB 42.121 42.121 41.211 0.910 RESID 8 (L): H 8.011 8.011 7.554 0.457 RESID 9 (K): N 120.294 120.294 114.524 5.770 RESID 9 (K): HA 4.323 4.323 4.489 -0.166 RESID 9 (K): CA 56.676 56.676 55.774 0.902 RESID 9 (K): CB 33.032 33.032 32.977 0.055 RESID 9 (K): H 8.002 8.002 7.430 0.572 RESID 10 (G): N 109.728 109.728 107.901 1.827 RESID 10 (G): CA 45.631 45.631 45.659 -0.028 RESID 10 (G): H 8.398 8.398 7.900 0.498 RESID 11 (D): N 118.485 118.485 121.842 -3.357 RESID 11 (D): HA 4.731 4.731 4.618 0.113 RESID 11 (D): CA 53.394 53.394 54.575 -1.181 RESID 11 (D): CB 39.189 39.189 40.764 -1.575 RESID 11 (D): H 8.173 8.173 7.930 0.243 RESID 12 (G): N 109.050 109.050 108.968 0.082 RESID 12 (G): CA 46.409 46.409 43.324 3.085 RESID 12 (G): H 8.388 8.388 7.968 0.420 RESID 13 (P): HA 4.417 4.417 4.562 -0.145 RESID 13 (P): CA 64.874 64.874 62.476 2.398 RESID 13 (P): CB 32.400 32.400 32.920 -0.520 RESID 14 (V): N 116.944 116.944 119.187 -2.243 RESID 14 (V): HA 3.756 3.756 3.681 0.075 RESID 14 (V): CA 65.860 65.860 65.089 0.771 RESID 14 (V): CB 31.773 31.773 31.593 0.180 RESID 14 (V): H 7.951 7.951 8.527 -0.576 RESID 15 (Q): N 120.020 120.020 121.125 -1.105 RESID 15 (Q): HA 3.977 3.977 4.091 -0.114 RESID 15 (Q): CA 58.770 58.770 58.269 0.501 RESID 15 (Q): CB 28.499 28.499 27.493 1.006 RESID 15 (Q): H 8.261 8.261 8.485 -0.224 RESID 16 (G): N 106.677 106.677 107.900 -1.223 RESID 16 (G): CA 47.182 47.182 46.656 0.526 RESID 16 (G): H 8.269 8.269 8.647 -0.378 RESID 17 (I): N 121.945 121.945 123.050 -1.105 RESID 17 (I): HA 3.881 3.881 4.040 -0.159 RESID 17 (I): CA 64.841 64.841 63.027 1.814 RESID 17 (I): CB 38.311 38.311 37.270 1.041 RESID 17 (I): H 7.937 7.937 7.860 0.077 RESID 18 (I): N 120.783 120.783 120.344 0.439 RESID 18 (I): HA 3.757 3.757 3.832 -0.075 RESID 18 (I): CA 64.974 64.974 63.970 1.004 RESID 18 (I): CB 38.064 38.064 36.235 1.829 RESID 18 (I): H 8.020 8.020 7.713 0.307 RESID 19 (N): N 118.486 118.486 117.392 1.094 RESID 19 (N): HA 4.487 4.487 4.622 -0.135 RESID 19 (N): CA 55.920 55.920 55.716 0.204 RESID 19 (N): CB 38.571 38.571 38.477 0.094 RESID 19 (N): H 8.390 8.390 7.961 0.429 RESID 20 (F): N 120.505 120.505 121.471 -0.966 RESID 20 (F): HA 4.292 4.292 4.377 -0.085 RESID 20 (F): CA 61.311 61.311 60.024 1.287 RESID 20 (F): CB 39.704 39.704 40.033 -0.329 RESID 20 (F): H 8.046 8.046 8.215 -0.169 RESID 21 (E): N 118.577 118.577 119.760 -1.183 RESID 21 (E): HA 3.875 3.875 3.494 0.381 RESID 21 (E): CA 59.172 59.172 59.422 -0.249 RESID 21 (E): CB 28.011 28.011 28.698 -0.687 RESID 21 (E): H 8.410 8.410 8.597 -0.187 RESID 22 (Q): N 117.667 117.667 118.587 -0.920 RESID 22 (Q): HA 4.017 4.017 4.037 -0.020 RESID 22 (Q): CA 58.262 58.262 58.567 -0.305 RESID 22 (Q): CB 29.152 29.152 28.774 0.378 RESID 22 (Q): H 8.176 8.176 7.949 0.227 RESID 23 (K): N 119.015 119.015 115.308 3.707 RESID 23 (K): HA 4.182 4.182 4.289 -0.107 RESID 23 (K): CA 57.936 57.936 57.859 0.077 RESID 23 (K): CB 33.006 33.006 32.865 0.141 RESID 23 (K): H 7.764 7.764 7.626 0.138 RESID 24 (E): N 118.042 118.042 118.097 -0.055 RESID 24 (E): HA 4.274 4.274 4.446 -0.172 RESID 24 (E): CA 56.296 56.296 56.355 -0.059 RESID 24 (E): CB 28.680 28.680 30.468 -1.788 RESID 24 (E): H 7.840 7.840 7.464 0.376 RESID 25 (S): N 114.748 114.748 117.790 -3.042 RESID 25 (S): HA 4.289 4.289 4.039 0.250 RESID 25 (S): CA 59.599 59.599 61.964 -2.365 RESID 25 (S): CB 64.003 64.003 63.291 0.712 RESID 25 (S): H 7.939 7.939 8.698 -0.759 RESID 26 (N): N 119.394 119.394 115.746 3.648 RESID 26 (N): HA 4.768 4.768 4.823 -0.055 RESID 26 (N): CA 53.617 53.617 52.531 1.086 RESID 26 (N): CB 39.383 39.383 38.503 0.880 RESID 26 (N): H 8.143 8.143 8.228 -0.085 RESID 27 (G): N 108.224 108.224 110.573 -2.349 RESID 27 (G): CA 46.080 46.080 47.538 -1.458 RESID 27 (G): H 8.104 8.104 8.487 -0.383 RESID 28 (P): CA 64.690 64.690 65.211 -0.521 RESID 28 (P): CB 32.442 32.442 31.255 1.187 RESID 29 (V): N 120.143 120.143 119.550 0.593 RESID 29 (V): HA 3.935 3.935 3.923 0.012 RESID 29 (V): CA 64.369 64.369 66.481 -2.112 RESID 29 (V): CB 32.367 32.367 31.619 0.748 RESID 29 (V): H 7.885 7.885 7.904 -0.019 RESID 30 (K): N 123.773 123.773 119.670 4.103 RESID 30 (K): HA 4.313 4.313 4.121 0.192 RESID 30 (K): CA 57.700 57.700 58.925 -1.226 RESID 30 (K): CB 32.595 32.595 32.188 0.407 RESID 30 (K): H 8.285 8.285 8.212 0.073 RESID 31 (V): N 119.334 119.334 114.587 4.747 RESID 31 (V): HA 3.862 3.862 4.051 -0.189 RESID 31 (V): CA 65.211 65.211 65.074 0.137 RESID 31 (V): CB 32.386 32.386 31.844 0.542 RESID 31 (V): H 8.115 8.115 7.275 0.840 RESID 32 (W): N 121.043 121.043 123.174 -2.131 RESID 32 (W): HA 4.553 4.553 4.525 0.028 RESID 32 (W): CA 59.589 59.589 60.928 -1.339 RESID 32 (W): CB 29.984 29.984 29.710 0.274 RESID 32 (W): H 8.133 8.133 8.976 -0.843 RESID 33 (G): N 105.149 105.149 105.013 0.136 RESID 33 (G): CA 47.162 47.162 46.863 0.299 RESID 33 (G): H 8.239 8.239 8.285 -0.046 RESID 34 (S): N 116.819 116.819 116.285 0.534 RESID 34 (S): HA 4.419 4.419 4.292 0.127 RESID 34 (S): CA 61.268 61.268 60.446 0.822 RESID 34 (S): CB 63.858 63.858 63.171 0.687 RESID 34 (S): H 7.846 7.846 7.413 0.433 RESID 35 (I): N 120.825 120.825 122.100 -1.275 RESID 35 (I): HA 3.866 3.866 3.716 0.150 RESID 35 (I): CA 64.313 64.313 63.324 0.989 RESID 35 (I): CB 38.571 38.571 36.676 1.895 RESID 35 (I): H 7.964 7.964 7.480 0.484 RESID 36 (K): CA 57.121 57.121 58.901 -1.780 RESID 36 (K): CB 33.285 33.285 31.134 2.151 RESID 37 (G): N 106.687 106.687 106.916 -0.229 RESID 37 (G): CA 46.772 46.772 46.287 0.485 RESID 37 (G): H 8.085 8.085 7.464 0.621 RESID 38 (L): N 121.071 121.071 119.461 1.610 RESID 38 (L): HA 4.183 4.183 4.138 0.045 RESID 38 (L): CA 57.571 57.571 57.731 -0.160 RESID 38 (L): CB 42.741 42.741 40.930 1.811 RESID 38 (L): H 7.844 7.844 8.223 -0.379 RESID 39 (T): N 108.195 108.195 114.828 -6.633 RESID 39 (T): HA 4.272 4.272 4.021 0.251 RESID 39 (T): CA 64.657 64.657 66.260 -1.603 RESID 39 (T): CB 69.276 69.276 68.503 0.773 RESID 39 (T): H 7.892 7.892 7.636 0.256 RESID 40 (E): N 120.435 120.435 120.923 -0.488 RESID 40 (E): HA 4.174 4.174 4.226 -0.052 RESID 40 (E): CA 57.983 57.983 58.396 -0.413 RESID 40 (E): CB 28.276 28.276 29.489 -1.213 RESID 40 (E): H 7.795 7.795 7.714 0.081 RESID 41 (G): N 107.307 107.307 108.587 -1.280 RESID 41 (G): CA 46.026 46.026 47.284 -1.258 RESID 41 (G): H 8.121 8.121 7.876 0.245 RESID 42 (L): N 119.854 119.854 116.486 3.368 RESID 42 (L): HA 4.261 4.261 4.469 -0.208 RESID 42 (L): CA 56.017 56.017 56.547 -0.530 RESID 42 (L): CB 42.253 42.253 41.406 0.847 RESID 42 (L): H 7.717 7.717 7.702 0.015 RESID 43 (H): N 117.040 117.040 116.700 0.340 RESID 43 (H): HA 4.591 4.591 4.830 -0.239 RESID 43 (H): CA 56.677 56.677 57.172 -0.495 RESID 43 (H): CB 28.811 28.811 31.814 -3.003 RESID 43 (H): H 8.140 8.140 7.689 0.451 RESID 44 (G): N 108.158 108.158 106.012 2.146 RESID 44 (G): CA 45.827 45.827 45.742 0.085 RESID 44 (G): H 8.386 8.386 8.638 -0.252 RESID 45 (F): N 119.712 119.712 121.064 -1.352 RESID 45 (F): HA 4.493 4.493 4.637 -0.144 RESID 45 (F): CA 58.467 58.467 58.514 -0.048 RESID 45 (F): CB 40.129 40.129 40.583 -0.454 RESID 45 (F): H 7.803 7.803 8.127 -0.324 RESID 46 (H): N 119.351 119.351 119.844 -0.493 RESID 46 (H): HA 4.749 4.749 4.540 0.209 RESID 46 (H): CA 55.355 55.355 59.119 -3.764 RESID 46 (H): CB 29.476 29.476 30.113 -0.637 RESID 46 (H): H 8.211 8.211 8.425 -0.214 RESID 47 (V): N 120.906 120.906 114.990 5.916 RESID 47 (V): HA 4.068 4.068 4.139 -0.071 RESID 47 (V): CA 63.205 63.205 62.416 0.789 RESID 47 (V): CB 32.835 32.835 32.164 0.671 RESID 47 (V): H 8.213 8.213 7.993 0.220 RESID 48 (H): N 118.080 118.080 120.276 -2.196 RESID 48 (H): HA 4.643 4.643 4.734 -0.091 RESID 48 (H): CA 55.333 55.333 57.888 -2.555 RESID 48 (H): CB 29.179 29.179 32.283 -3.104 RESID 48 (H): H 8.452 8.452 7.972 0.480 RESID 49 (E): N 119.350 119.350 118.537 0.813 RESID 49 (E): HA 4.190 4.190 4.332 -0.142 RESID 49 (E): H 8.189 8.189 8.164 0.025 RESID 50 (F): N 119.187 119.187 118.836 0.351 RESID 50 (F): HA 4.626 4.626 4.474 0.152 RESID 50 (F): CA 57.964 57.964 59.019 -1.055 RESID 50 (F): CB 39.827 39.827 42.110 -2.283 RESID 50 (F): H 8.066 8.066 7.608 0.458 RESID 51 (G): N 109.009 109.009 110.839 -1.830 RESID 51 (G): CA 45.572 45.572 44.944 0.628 RESID 51 (G): H 8.251 8.251 7.694 0.557 RESID 52 (D): N 118.573 118.573 118.829 -0.256 RESID 52 (D): HA 4.638 4.638 4.233 0.405 RESID 52 (D): CA 53.645 53.645 55.857 -2.212 RESID 52 (D): CB 38.972 38.972 40.230 -1.258 RESID 52 (D): H 8.063 8.063 8.645 -0.582 RESID 53 (N): N 114.829 114.829 114.146 0.683 RESID 53 (N): HA 4.736 4.736 4.999 -0.263 RESID 53 (N): CA 53.733 53.733 53.171 0.562 RESID 53 (N): CB 39.053 39.053 40.241 -1.188 RESID 53 (N): H 8.606 8.606 8.050 0.556 RESID 54 (T): N 113.974 113.974 115.699 -1.725 RESID 54 (T): HA 4.274 4.274 3.667 0.607 RESID 54 (T): CA 62.420 62.420 65.484 -3.064 RESID 54 (T): CB 69.880 69.880 68.915 0.965 RESID 54 (T): H 8.059 8.059 7.808 0.251 RESID 55 (A): N 125.803 125.803 121.485 4.318 RESID 55 (A): HA 4.297 4.297 4.472 -0.175 RESID 55 (A): CA 52.822 52.822 52.015 0.807 RESID 55 (A): CB 19.677 19.677 20.674 -0.997 RESID 55 (A): H 8.180 8.180 7.710 0.470 RESID 56 (G): N 107.810 107.810 106.184 1.626 RESID 56 (G): CA 44.877 44.877 44.716 0.161 RESID 56 (G): H 8.055 8.055 7.490 0.565 RESID 57 (C): N 118.620 118.620 120.411 -1.791 RESID 57 (C): HA 4.583 4.583 4.211 0.372 RESID 57 (C): CA 58.892 58.892 61.184 -2.292 RESID 57 (C): CB 28.240 28.240 27.529 0.711 RESID 57 (C): H 8.134 8.134 8.689 -0.555 RESID 58 (T): N 116.115 116.115 111.521 4.594 RESID 58 (T): HA 4.395 4.395 4.392 0.003 RESID 58 (T): CA 62.254 62.254 63.236 -0.982 RESID 58 (T): CB 70.017 70.017 69.192 0.825 RESID 58 (T): H 8.210 8.210 8.363 -0.153 RESID 59 (S): N 117.847 117.847 115.752 2.095 RESID 59 (S): HA 4.446 4.446 4.677 -0.231 RESID 59 (S): CA 58.673 58.673 57.928 0.745 RESID 59 (S): CB 64.173 64.173 64.465 -0.292 RESID 59 (S): H 8.184 8.184 7.693 0.491 RESID 60 (A): N 125.768 125.768 125.514 0.254 RESID 60 (A): HA 4.361 4.361 3.953 0.408 RESID 60 (A): CA 52.806 52.806 54.293 -1.487 RESID 60 (A): CB 19.730 19.730 17.912 1.818 RESID 60 (A): H 8.230 8.230 8.743 -0.513 RESID 61 (G): N 107.118 107.118 103.344 3.774 RESID 61 (G): CA 45.697 45.697 45.516 0.181 RESID 61 (G): H 7.968 7.968 8.364 -0.396 RESID 62 (P): CA 62.674 62.674 64.771 -2.097 RESID 62 (P): CB 34.800 34.800 31.317 3.482 RESID 63 (H): N 118.920 118.920 115.959 2.961 RESID 63 (H): HA 4.760 4.760 4.594 0.166 RESID 63 (H): CA 55.139 55.139 57.359 -2.220 RESID 63 (H): CB 29.307 29.307 29.820 -0.513 RESID 63 (H): H 8.667 8.667 7.322 1.345 RESID 64 (F): N 121.737 121.737 118.771 2.966 RESID 64 (F): HA 4.597 4.597 4.622 -0.025 RESID 64 (F): CA 57.720 57.720 58.638 -0.918 RESID 64 (F): CB 40.252 40.252 41.974 -1.722 RESID 64 (F): H 8.353 8.353 7.822 0.531 RESID 65 (N): N 122.216 122.216 120.928 1.288 RESID 65 (N): HA 4.884 4.884 4.556 0.328 RESID 65 (N): CA 50.784 50.784 53.461 -2.677 RESID 65 (N): CB 39.422 39.422 38.161 1.261 RESID 65 (N): H 8.328 8.328 8.333 -0.005 RESID 66 (P): CA 63.910 63.910 63.519 0.391 RESID 66 (P): CB 32.314 32.314 32.195 0.119 RESID 67 (L): N 119.243 119.243 113.388 5.855 RESID 67 (L): HA 4.275 4.275 3.957 0.318 RESID 67 (L): CA 55.668 55.668 56.357 -0.689 RESID 67 (L): CB 41.989 41.989 40.513 1.476 RESID 67 (L): H 8.004 8.004 8.464 -0.460 RESID 68 (S): N 115.127 115.127 115.288 -0.161 RESID 68 (S): HA 4.332 4.332 4.470 -0.138 RESID 68 (S): CA 58.869 58.869 57.281 1.588 RESID 68 (S): CB 64.050 64.050 63.349 0.701 RESID 68 (S): H 7.804 7.804 7.738 0.066 RESID 69 (R): N 122.396 122.396 123.484 -1.088 RESID 69 (R): HA 4.327 4.327 3.849 0.478 RESID 69 (R): CA 56.239 56.239 57.827 -1.588 RESID 69 (R): CB 30.955 30.955 29.475 1.480 RESID 69 (R): H 8.059 8.059 8.859 -0.800 RESID 70 (K): N 121.729 121.729 119.224 2.505 RESID 70 (K): HA 4.247 4.247 3.999 0.248 RESID 70 (K): CA 56.534 56.534 55.842 0.692 RESID 70 (K): CB 33.221 33.221 31.395 1.826 RESID 70 (K): H 8.111 8.111 8.108 0.003 RESID 71 (H): N 119.491 119.491 116.714 2.777 RESID 71 (H): HA 4.724 4.724 4.331 0.393 RESID 71 (H): CA 55.335 55.335 56.724 -1.389 RESID 71 (H): CB 29.465 29.465 27.848 1.617 RESID 71 (H): H 8.426 8.426 7.225 1.201 RESID 72 (G): N 110.487 110.487 107.584 2.903 RESID 72 (G): CA 45.276 45.276 45.263 0.013 RESID 72 (G): H 8.399 8.399 8.106 0.293 RESID 73 (G): N 108.908 108.908 111.242 -2.334 RESID 73 (G): CA 44.888 44.888 47.393 -2.505 RESID 73 (G): H 8.185 8.185 8.365 -0.180 RESID 74 (P): CA 63.610 63.610 63.160 0.450 RESID 74 (P): CB 32.388 32.388 30.145 2.243 RESID 75 (K): N 120.476 120.476 116.815 3.661 RESID 75 (K): HA 4.252 4.252 4.463 -0.211 RESID 75 (K): CA 56.917 56.917 56.535 0.382 RESID 75 (K): CB 32.806 32.806 34.549 -1.743 RESID 75 (K): H 8.357 8.357 7.923 0.434 RESID 76 (D): N 120.089 120.089 119.085 1.004 RESID 76 (D): HA 4.572 4.572 4.724 -0.152 RESID 76 (D): CA 53.947 53.947 55.575 -1.628 RESID 76 (D): CB 39.625 39.625 42.965 -3.340 RESID 76 (D): H 8.175 8.175 8.074 0.101 RESID 77 (E): N 120.948 120.948 121.683 -0.735 RESID 77 (E): HA 4.326 4.326 4.154 0.172 RESID 77 (E): CA 56.226 56.226 59.160 -2.934 RESID 77 (E): CB 28.973 28.973 29.071 -0.098 RESID 77 (E): H 8.295 8.295 7.954 0.341 RESID 78 (E): N 120.434 120.434 119.760 0.674 RESID 78 (E): HA 4.337 4.337 4.032 0.305 RESID 78 (E): CA 56.486 56.486 59.353 -2.867 RESID 78 (E): CB 28.953 28.953 29.673 -0.720 RESID 78 (E): H 8.279 8.279 7.853 0.426 RESID 79 (R): N 121.214 121.214 115.389 5.825 RESID 79 (R): HA 4.258 4.258 4.374 -0.116 RESID 79 (R): CA 56.322 56.322 57.198 -0.876 RESID 79 (R): CB 31.076 31.076 30.792 0.284 RESID 79 (R): H 8.138 8.138 7.548 0.590 RESID 80 (H): N 119.522 119.522 118.507 1.015 RESID 80 (H): HA 4.740 4.740 4.650 0.090 RESID 80 (H): CA 55.578 55.578 58.645 -3.067 RESID 80 (H): CB 29.341 29.341 33.080 -3.739 RESID 80 (H): H 8.478 8.478 7.811 0.667 RESID 81 (V): N 119.368 119.368 110.339 9.029 RESID 81 (V): HA 4.054 4.054 4.376 -0.322 RESID 81 (V): CA 63.132 63.132 61.986 1.147 RESID 81 (V): CB 32.762 32.762 33.649 -0.887 RESID 81 (V): H 8.209 8.209 8.235 -0.026 RESID 82 (G): N 111.108 111.108 111.312 -0.204 RESID 82 (G): CA 45.726 45.726 47.725 -1.999 RESID 82 (G): H 8.389 8.389 8.031 0.358 RESID 83 (D): N 118.799 118.799 120.196 -1.397 RESID 83 (D): HA 4.715 4.715 4.843 -0.128 RESID 83 (D): CA 53.480 53.480 54.909 -1.429 RESID 83 (D): CB 39.407 39.407 41.781 -2.373 RESID 83 (D): H 8.269 8.269 8.364 -0.095 RESID 84 (L): N 121.654 121.654 120.135 1.519 RESID 84 (L): HA 4.275 4.275 4.473 -0.198 RESID 84 (L): CA 56.163 56.163 57.064 -0.901 RESID 84 (L): CB 42.404 42.404 41.994 0.410 RESID 84 (L): H 8.242 8.242 7.636 0.606 RESID 85 (G): N 107.639 107.639 105.896 1.743 RESID 85 (G): CA 45.956 45.956 47.215 -1.258 RESID 85 (G): H 8.227 8.227 8.025 0.202 RESID 86 (N): N 119.004 119.004 119.689 -0.685 RESID 86 (N): HA 4.635 4.635 4.473 0.162 RESID 86 (N): CA 53.478 53.478 56.143 -2.665 RESID 86 (N): CB 39.228 39.228 38.609 0.619 RESID 86 (N): H 8.209 8.209 8.092 0.117 RESID 87 (V): N 119.635 119.635 118.823 0.812 RESID 87 (V): HA 4.111 4.111 3.731 0.380 RESID 87 (V): CA 63.635 63.635 65.964 -2.329 RESID 87 (V): CB 32.591 32.591 32.061 0.530 RESID 87 (V): H 7.983 7.983 7.397 0.586 RESID 88 (T): N 115.459 115.459 111.963 3.496 RESID 88 (T): HA 4.238 4.238 4.164 0.074 RESID 88 (T): CA 63.217 63.217 64.347 -1.130 RESID 88 (T): CB 69.607 69.607 68.480 1.127 RESID 88 (T): H 8.003 8.003 7.497 0.506 RESID 89 (A): N 125.081 125.081 125.354 -0.273 RESID 89 (A): HA 4.273 4.273 3.863 0.410 RESID 89 (A): CA 53.253 53.253 55.836 -2.583 RESID 89 (A): CB 19.299 19.299 18.398 0.901 RESID 89 (A): H 8.043 8.043 8.263 -0.220 RESID 90 (D): N 117.518 117.518 116.341 1.177 RESID 90 (D): HA 4.619 4.619 4.559 0.060 RESID 90 (D): CA 53.570 53.570 55.757 -2.187 RESID 90 (D): CB 38.694 38.694 41.233 -2.539 RESID 90 (D): H 8.179 8.179 8.001 0.178 RESID 91 (K): N 120.972 120.972 117.824 3.148 RESID 91 (K): HA 4.228 4.228 4.332 -0.104 RESID 91 (K): CA 57.634 57.634 56.888 0.746 RESID 91 (K): CB 32.822 32.822 33.313 -0.491 RESID 91 (K): H 8.157 8.157 7.699 0.458 RESID 92 (D): N 118.478 118.478 116.862 1.616 RESID 92 (D): HA 4.702 4.702 4.679 0.023 RESID 92 (D): CA 53.654 53.654 54.358 -0.703 RESID 92 (D): CB 39.016 39.016 42.749 -3.733 RESID 92 (D): H 8.279 8.279 7.654 0.625 RESID 93 (G): N 108.203 108.203 108.429 -0.226 RESID 93 (G): CA 46.167 46.167 46.269 -0.102 RESID 93 (G): H 8.139 8.139 8.392 -0.253 RESID 94 (V): N 118.536 118.536 118.052 0.484 RESID 94 (V): HA 4.057 4.057 4.141 -0.084 RESID 94 (V): CA 63.057 63.057 62.891 0.166 RESID 94 (V): CB 32.715 32.715 32.505 0.210 RESID 94 (V): H 7.859 7.859 7.769 0.090 RESID 95 (A): N 125.166 125.166 123.465 1.701 RESID 95 (A): HA 4.309 4.309 3.998 0.311 RESID 95 (A): CA 53.109 53.109 55.652 -2.543 RESID 95 (A): CB 19.476 19.476 18.393 1.083 RESID 95 (A): H 8.196 8.196 7.914 0.282 RESID 96 (D): N 117.621 117.621 117.678 -0.057 RESID 96 (D): HA 4.593 4.593 4.493 0.100 RESID 96 (D): CA 54.431 54.431 56.416 -1.985 RESID 96 (D): CB 38.460 38.460 41.016 -2.555 RESID 96 (D): H 8.245 8.245 8.330 -0.085 RESID 97 (V): N 119.278 119.278 119.424 -0.146 RESID 97 (V): HA 4.052 4.052 3.659 0.393 RESID 97 (V): CA 63.665 63.665 65.741 -2.076 RESID 97 (V): CB 32.769 32.769 31.571 1.198 RESID 97 (V): H 7.930 7.930 7.996 -0.066 RESID 98 (S): N 118.013 118.013 115.884 2.129 RESID 98 (S): HA 4.555 4.555 4.175 0.380 RESID 98 (S): CA 59.409 59.409 61.590 -2.181 RESID 98 (S): CB 63.880 63.880 63.029 0.851 RESID 98 (S): H 8.150 8.150 8.032 0.118 RESID 99 (I): N 124.033 124.033 123.195 0.838 RESID 99 (I): HA 3.911 3.911 4.331 -0.420 RESID 99 (I): CA 64.324 64.324 61.794 2.530 RESID 99 (I): CB 38.186 38.186 38.378 -0.192 RESID 99 (I): H 8.491 8.491 8.073 0.418 RESID 100 (E): N 120.010 120.010 121.093 -1.083 RESID 100 (E): HA 4.193 4.193 3.915 0.278 RESID 100 (E): CA 59.558 59.558 60.461 -0.903 RESID 100 (E): CB 28.408 28.408 29.596 -1.188 RESID 100 (E): H 8.461 8.461 8.626 -0.165 RESID 101 (D): N 116.738 116.738 118.653 -1.915 RESID 101 (D): HA 4.475 4.475 4.342 0.133 RESID 101 (D): CA 55.806 55.806 57.883 -2.077 RESID 101 (D): CB 37.959 37.959 40.839 -2.880 RESID 101 (D): H 8.299 8.299 8.388 -0.089 RESID 102 (S): N 116.719 116.719 115.058 1.661 RESID 102 (S): HA 4.326 4.326 4.204 0.122 RESID 102 (S): CA 62.145 62.145 61.858 0.286 RESID 102 (S): CB 63.514 63.514 63.393 0.121 RESID 102 (S): H 7.996 7.996 7.620 0.376 RESID 103 (V): N 120.299 120.299 123.571 -3.272 RESID 103 (V): HA 3.919 3.919 3.794 0.125 RESID 103 (V): CA 65.982 65.982 65.497 0.485 RESID 103 (V): CB 32.248 32.248 31.820 0.428 RESID 103 (V): H 8.004 8.004 8.154 -0.150 RESID 104 (I): N 119.637 119.637 119.694 -0.057 RESID 104 (I): HA 4.250 4.250 3.802 0.448 RESID 104 (I): CA 63.961 63.961 63.483 0.478 RESID 104 (I): CB 38.444 38.444 36.696 1.748 RESID 104 (I): H 7.986 7.986 8.592 -0.606 RESID 105 (S): N 116.578 116.578 115.676 0.902 RESID 105 (S): HA 4.338 4.338 4.244 0.094 RESID 105 (S): CA 60.792 60.792 61.839 -1.046 RESID 105 (S): CB 63.648 63.648 63.389 0.259 RESID 105 (S): H 7.991 7.991 8.120 -0.129 RESID 106 (L): N 121.973 121.973 118.971 3.002 RESID 106 (L): HA 4.333 4.333 4.219 0.114 RESID 106 (L): CA 56.456 56.456 57.789 -1.333 RESID 106 (L): CB 42.491 42.491 41.819 0.672 RESID 106 (L): H 8.064 8.064 8.170 -0.106 RESID 107 (S): N 113.080 113.080 114.101 -1.021 RESID 107 (S): HA 4.260 4.260 4.519 -0.259 RESID 107 (S): CA 60.550 60.550 60.829 -0.279 RESID 107 (S): CB 64.082 64.082 62.936 1.146 RESID 107 (S): H 7.993 7.993 8.251 -0.258 RESID 108 (G): N 108.665 108.665 110.456 -1.791 RESID 108 (G): CA 46.201 46.201 47.021 -0.820 RESID 108 (G): H 8.076 8.076 7.579 0.497 RESID 109 (D): N 118.539 118.539 121.866 -3.327 RESID 109 (D): HA 4.727 4.727 4.654 0.073 RESID 109 (D): CA 53.610 53.610 55.450 -1.840 RESID 109 (D): CB 38.530 38.530 41.158 -2.628 RESID 109 (D): H 8.149 8.149 7.847 0.302 RESID 110 (H): N 117.426 117.426 120.529 -3.103 RESID 110 (H): HA 4.645 4.645 4.320 0.325 RESID 110 (H): CA 56.234 56.234 59.839 -3.605 RESID 110 (H): CB 28.791 28.791 30.085 -1.294 RESID 110 (H): H 8.313 8.313 7.765 0.548 RESID 111 (C): N 118.531 118.531 117.190 1.341 RESID 111 (C): HA 4.494 4.494 4.194 0.300 RESID 111 (C): CA 59.895 59.895 62.787 -2.892 RESID 111 (C): CB 27.733 27.733 27.464 0.269 RESID 111 (C): H 8.323 8.323 8.544 -0.221 RESID 112 (I): N 121.659 121.659 121.314 0.345 RESID 112 (I): HA 4.260 4.260 3.845 0.415 RESID 112 (I): CA 63.080 63.080 63.843 -0.763 RESID 112 (I): CB 39.145 39.145 37.492 1.653 RESID 112 (I): H 8.262 8.262 7.643 0.619 RESID 113 (I): N 121.470 121.470 117.573 3.897 RESID 113 (I): HA 4.272 4.272 3.961 0.311 RESID 113 (I): CA 63.124 63.124 64.150 -1.026 RESID 113 (I): CB 38.950 38.950 36.866 2.084 RESID 113 (I): H 8.035 8.035 8.315 -0.280 RESID 114 (G): N 109.354 109.354 108.173 1.181 RESID 114 (G): CA 46.707 46.707 46.756 -0.049 RESID 114 (G): H 8.272 8.272 8.049 0.223 RESID 115 (R): N 119.411 119.411 121.469 -2.058 RESID 115 (R): HA 4.219 4.219 4.088 0.131 RESID 115 (R): CA 58.168 58.168 59.253 -1.085 RESID 115 (R): CB 30.771 30.771 30.046 0.725 RESID 115 (R): H 8.067 8.067 7.951 0.116 RESID 116 (T): N 113.652 113.652 113.972 -0.320 RESID 116 (T): HA 4.305 4.305 4.047 0.258 RESID 116 (T): CA 63.696 63.696 66.229 -2.533 RESID 116 (T): CB 69.290 69.290 69.160 0.130 RESID 116 (T): H 7.967 7.967 7.693 0.274 RESID 117 (L): N 122.537 122.537 115.420 7.117 RESID 117 (L): HA 4.295 4.295 4.586 -0.291 RESID 117 (L): CA 57.340 57.340 56.581 0.759 RESID 117 (L): CB 42.470 42.470 42.023 0.447 RESID 117 (L): H 8.012 8.012 7.270 0.742 RESID 118 (V): N 118.309 118.309 118.485 -0.176 RESID 118 (V): HA 3.947 3.947 3.953 -0.006 RESID 118 (V): CA 64.736 64.736 65.614 -0.878 RESID 118 (V): CB 32.395 32.395 32.368 0.027 RESID 118 (V): H 7.798 7.798 8.243 -0.445 RESID 119 (V): N 118.602 118.602 115.576 3.026 RESID 119 (V): HA 3.966 3.966 4.145 -0.179 RESID 119 (V): CA 64.380 64.380 61.973 2.407 RESID 119 (V): CB 32.410 32.410 31.690 0.720 RESID 119 (V): H 7.964 7.964 7.374 0.590 RESID 120 (H): N 120.013 120.013 122.056 -2.043 RESID 120 (H): HA 4.599 4.599 4.124 0.475 RESID 120 (H): CA 56.118 56.118 60.611 -4.492 RESID 120 (H): CB 29.049 29.049 29.947 -0.898 RESID 120 (H): H 8.458 8.458 8.393 0.065 RESID 121 (E): N 120.530 120.530 117.650 2.880 RESID 121 (E): HA 4.315 4.315 4.000 0.315 RESID 121 (E): CA 56.331 56.331 59.074 -2.743 RESID 121 (E): CB 29.176 29.176 29.400 -0.224 RESID 121 (E): H 8.198 8.198 8.909 -0.711 RESID 122 (K): CA 56.472 56.472 56.134 0.338 RESID 122 (K): CB 32.762 32.762 33.358 -0.597 RESID 123 (A): N 123.382 123.382 120.780 2.602 RESID 123 (A): HA 4.237 4.237 4.466 -0.229 RESID 123 (A): CA 53.525 53.525 53.443 0.082 RESID 123 (A): CB 19.169 19.169 20.557 -1.388 RESID 123 (A): H 8.098 8.098 7.679 0.419 RESID 124 (D): N 116.914 116.914 116.109 0.805 RESID 124 (D): HA 4.577 4.577 4.816 -0.239 RESID 124 (D): CA 53.752 53.752 54.606 -0.854 RESID 124 (D): CB 38.736 38.736 43.069 -4.333 RESID 124 (D): H 8.138 8.138 8.083 0.055 RESID 125 (D): HA 4.637 4.637 4.804 -0.167 RESID 125 (D): CA 53.751 53.751 54.983 -1.232 RESID 125 (D): CB 38.864 38.864 42.085 -3.221 RESID 126 (L): N 121.184 121.184 122.473 -1.289 RESID 126 (L): HA 4.276 4.276 4.231 0.045 RESID 126 (L): CA 56.027 56.027 57.139 -1.112 RESID 126 (L): CB 42.463 42.463 42.177 0.286 RESID 126 (L): H 7.995 7.995 8.022 -0.027 RESID 127 (G): N 108.377 108.377 104.557 3.820 RESID 127 (G): CA 45.723 45.723 45.099 0.624 RESID 127 (G): H 8.276 8.276 8.367 -0.091 RESID 128 (K): N 120.480 120.480 117.399 3.081 RESID 128 (K): HA 4.332 4.332 3.956 0.376 RESID 128 (K): CA 56.648 56.648 57.884 -1.236 RESID 128 (K): CB 33.143 33.143 31.135 2.008 RESID 128 (K): H 8.031 8.031 8.036 -0.005 RESID 129 (G): N 109.496 109.496 105.473 4.023 RESID 129 (G): CA 45.608 45.608 46.165 -0.557 RESID 129 (G): H 8.369 8.369 7.994 0.375 RESID 130 (G): N 108.473 108.473 106.620 1.853 RESID 130 (G): CA 45.618 45.618 45.269 0.349 RESID 130 (G): H 8.172 8.172 7.929 0.243 RESID 131 (N): N 118.665 118.665 118.097 0.568 RESID 131 (N): HA 4.625 4.625 4.783 -0.158 RESID 131 (N): CA 53.599 53.599 53.377 0.222 RESID 131 (N): CB 39.156 39.156 39.103 0.053 RESID 131 (N): H 8.272 8.272 7.731 0.541 RESID 132 (E): N 120.426 120.426 120.797 -0.371 RESID 132 (E): HA 4.290 4.290 4.442 -0.152 RESID 132 (E): CA 56.638 56.638 56.568 0.070 RESID 132 (E): CB 28.884 28.884 27.946 0.938 RESID 132 (E): H 8.350 8.350 8.650 -0.300 RESID 133 (E): N 120.132 120.132 118.996 1.136 RESID 133 (E): HA 4.271 4.271 4.040 0.231 RESID 133 (E): CA 57.458 57.458 58.830 -1.372 RESID 133 (E): CB 28.962 28.962 29.716 -0.754 RESID 133 (E): H 8.109 8.109 7.932 0.177 RESID 134 (S): N 116.326 116.326 111.017 5.309 RESID 134 (S): HA 4.468 4.468 4.606 -0.138 RESID 134 (S): CA 58.970 58.970 58.926 0.044 RESID 134 (S): CB 64.010 64.010 65.255 -1.245 RESID 134 (S): H 8.211 8.211 8.409 -0.198 RESID 135 (T): N 115.092 115.092 112.717 2.375 RESID 135 (T): HA 4.235 4.235 4.366 -0.131 RESID 135 (T): CA 62.597 62.597 62.702 -0.105 RESID 135 (T): CB 69.912 69.912 69.831 0.081 RESID 135 (T): H 7.993 7.993 8.016 -0.023 RESID 136 (K): N 123.018 123.018 120.785 2.233 RESID 136 (K): HA 4.371 4.371 4.718 -0.347 RESID 136 (K): CA 56.923 56.923 56.529 0.394 RESID 136 (K): CB 33.110 33.110 34.272 -1.162 RESID 136 (K): H 8.224 8.224 8.158 0.066 RESID 137 (T): N 113.024 113.024 114.213 -1.189 RESID 137 (T): HA 4.343 4.343 4.006 0.337 RESID 137 (T): CA 62.212 62.212 64.915 -2.703 RESID 137 (T): CB 70.003 70.003 68.566 1.437 RESID 137 (T): H 7.912 7.912 8.391 -0.479 RESID 138 (G): N 110.595 110.595 108.954 1.641 RESID 138 (G): CA 45.787 45.787 44.719 1.068 RESID 138 (G): H 8.263 8.263 8.151 0.112 RESID 139 (N): N 118.792 118.792 122.017 -3.225 RESID 139 (N): HA 4.708 4.708 4.218 0.490 RESID 139 (N): CA 53.628 53.628 55.843 -2.215 RESID 139 (N): CB 39.366 39.366 37.014 2.352 RESID 139 (N): H 8.266 8.266 8.870 -0.604 RESID 140 (A): N 124.208 124.208 122.469 1.739 RESID 140 (A): HA 4.228 4.228 4.246 -0.018 RESID 140 (A): CA 53.719 53.719 53.531 0.188 RESID 140 (A): CB 19.334 19.334 18.702 0.632 RESID 140 (A): H 8.387 8.387 8.315 0.072 RESID 141 (G): N 106.851 106.851 105.296 1.555 RESID 141 (G): CA 46.098 46.098 45.813 0.285 RESID 141 (G): H 8.403 8.403 7.751 0.652 RESID 142 (S): N 115.496 115.496 118.880 -3.384 RESID 142 (S): HA 4.400 4.400 4.325 0.075 RESID 142 (S): CA 59.110 59.110 56.710 2.400 RESID 142 (S): CB 64.052 64.052 61.850 2.202 RESID 142 (S): H 8.052 8.052 8.094 -0.042 RESID 143 (R): N 123.130 123.130 120.275 2.855 RESID 143 (R): HA 4.236 4.236 4.129 0.107 RESID 143 (R): CA 57.767 57.767 57.853 -0.086 RESID 143 (R): CB 30.750 30.750 29.795 0.955 RESID 143 (R): H 8.441 8.441 8.196 0.245 RESID 144 (L): N 120.508 120.508 118.434 2.074 RESID 144 (L): HA 4.219 4.219 4.361 -0.142 RESID 144 (L): CA 56.368 56.368 56.742 -0.374 RESID 144 (L): CB 42.516 42.516 42.313 0.203 RESID 144 (L): H 8.161 8.161 7.768 0.393 RESID 145 (A): N 121.958 121.958 119.953 2.005 RESID 145 (A): HA 4.191 4.191 4.284 -0.093 RESID 145 (A): CA 53.837 53.837 54.249 -0.412 RESID 145 (A): CB 19.172 19.172 18.561 0.611 RESID 145 (A): H 8.069 8.069 8.060 0.009 RESID 146 (C): N 115.264 115.264 117.597 -2.333 RESID 146 (C): HA 4.331 4.331 4.325 0.006 RESID 146 (C): CA 60.384 60.384 60.502 -0.118 RESID 146 (C): CB 27.843 27.843 28.118 -0.275 RESID 146 (C): H 8.082 8.082 7.680 0.402 RESID 147 (G): N 109.244 109.244 106.248 2.996 RESID 147 (G): CA 46.034 46.034 44.669 1.365 RESID 147 (G): H 8.252 8.252 7.682 0.570 RESID 148 (V): CA 64.211 64.211 65.161 -0.950 RESID 148 (V): CB 32.521 32.521 31.904 0.617 RESID 149 (I): N 119.276 119.276 112.387 6.889 RESID 149 (I): HA 4.035 4.035 4.308 -0.273 RESID 149 (I): CA 62.543 62.543 60.606 1.937 RESID 149 (I): CB 38.707 38.707 39.147 -0.440 RESID 149 (I): H 7.855 7.855 7.733 0.122 RESID 150 (G): N 108.750 108.750 109.324 -0.574 RESID 150 (G): CA 46.177 46.177 46.397 -0.220 RESID 150 (G): H 8.038 8.038 8.145 -0.107 RESID 151 (I): N 119.333 119.333 118.104 1.229 RESID 151 (I): HA 4.029 4.029 3.857 0.172 RESID 151 (I): CA 62.637 62.637 62.924 -0.287 RESID 151 (I): CB 38.735 38.735 36.573 2.162 RESID 151 (I): H 7.901 7.901 7.831 0.070 RESID 152 (A): N 122.591 122.591 121.239 1.352 RESID 152 (A): HA 4.194 4.194 4.263 -0.069 RESID 152 (A): CA 53.547 53.547 53.120 0.427 RESID 152 (A): CB 19.272 19.272 19.002 0.270 RESID 152 (A): H 8.105 8.105 8.181 -0.076 N HA C CA CB H RESID 3 (K): 0.790 -0.024 ----- -0.490 1.057 -0.408 RESID 4 (A): 0.907 -0.108 ----- -0.441 0.835 0.436 RESID 5 (V): 3.903 0.095 ----- -1.139 1.423 0.097 RESID 6 (C): 3.825 0.576 ----- -3.377 0.323 0.625 RESID 7 (V): 1.073 0.258 ----- -2.255 0.258 0.759 RESID 8 (L): 6.908 0.132 ----- -1.640 0.910 0.457 RESID 9 (K): 5.770 -0.166 ----- 0.902 0.055 0.572 RESID 10 (G): 1.827 ----- ----- -0.028 ----- 0.498 RESID 11 (D): -3.357 0.113 ----- -1.181 -1.575 0.243 RESID 12 (G): 0.082 ----- ----- 3.085 ----- 0.420 RESID 13 (P): ----- -0.145 ----- 2.398 -0.520 ----- RESID 14 (V): -2.243 0.075 ----- 0.771 0.180 -0.576 RESID 15 (Q): -1.105 -0.114 ----- 0.501 1.006 -0.224 RESID 16 (G): -1.223 ----- ----- 0.526 ----- -0.378 RESID 17 (I): -1.105 -0.159 ----- 1.814 1.041 0.077 RESID 18 (I): 0.439 -0.075 ----- 1.004 1.829 0.307 RESID 19 (N): 1.094 -0.135 ----- 0.204 0.094 0.429 RESID 20 (F): -0.966 -0.085 ----- 1.287 -0.329 -0.169 RESID 21 (E): -1.183 0.381 ----- -0.249 -0.687 -0.187 RESID 22 (Q): -0.920 -0.020 ----- -0.305 0.378 0.227 RESID 23 (K): 3.707 -0.107 ----- 0.077 0.141 0.138 RESID 24 (E): -0.055 -0.172 ----- -0.059 -1.788 0.376 RESID 25 (S): -3.042 0.250 ----- -2.365 0.712 -0.759 RESID 26 (N): 3.648 -0.055 ----- 1.086 0.880 -0.085 RESID 27 (G): -2.349 ----- ----- -1.458 ----- -0.383 RESID 28 (P): ----- ----- ----- -0.521 1.187 ----- RESID 29 (V): 0.593 0.012 ----- -2.112 0.748 -0.019 RESID 30 (K): 4.103 0.192 ----- -1.226 0.407 0.073 RESID 31 (V): 4.747 -0.189 ----- 0.137 0.542 0.840 RESID 32 (W): -2.131 0.028 ----- -1.339 0.274 -0.843 RESID 33 (G): 0.136 ----- ----- 0.299 ----- -0.046 RESID 34 (S): 0.534 0.127 ----- 0.822 0.687 0.433 RESID 35 (I): -1.275 0.150 ----- 0.989 1.895 0.484 RESID 36 (K): ----- ----- ----- -1.780 2.151 ----- RESID 37 (G): -0.229 ----- ----- 0.485 ----- 0.621 RESID 38 (L): 1.610 0.045 ----- -0.160 1.811 -0.379 RESID 39 (T): -6.633 0.251 ----- -1.603 0.773 0.256 RESID 40 (E): -0.488 -0.052 ----- -0.413 -1.213 0.081 RESID 41 (G): -1.280 ----- ----- -1.258 ----- 0.245 RESID 42 (L): 3.368 -0.208 ----- -0.530 0.847 0.015 RESID 43 (H): 0.340 -0.239 ----- -0.495 -3.003 0.451 RESID 44 (G): 2.146 ----- ----- 0.085 ----- -0.252 RESID 45 (F): -1.352 -0.144 ----- -0.048 -0.454 -0.324 RESID 46 (H): -0.493 0.209 ----- -3.764 -0.637 -0.214 RESID 47 (V): 5.916 -0.071 ----- 0.789 0.671 0.220 RESID 48 (H): -2.196 -0.091 ----- -2.555 -3.104 0.480 RESID 49 (E): 0.813 -0.142 ----- ----- ----- 0.025 RESID 50 (F): 0.351 0.152 ----- -1.055 -2.283 0.458 RESID 51 (G): -1.830 ----- ----- 0.628 ----- 0.557 RESID 52 (D): -0.256 0.405 ----- -2.212 -1.258 -0.582 RESID 53 (N): 0.683 -0.263 ----- 0.562 -1.188 0.556 RESID 54 (T): -1.725 0.607 ----- -3.064 0.965 0.251 RESID 55 (A): 4.318 -0.175 ----- 0.807 -0.997 0.470 RESID 56 (G): 1.626 ----- ----- 0.161 ----- 0.565 RESID 57 (C): -1.791 0.372 ----- -2.292 0.711 -0.555 RESID 58 (T): 4.594 0.003 ----- -0.982 0.825 -0.153 RESID 59 (S): 2.095 -0.231 ----- 0.745 -0.292 0.491 RESID 60 (A): 0.254 0.408 ----- -1.487 1.818 -0.513 RESID 61 (G): 3.774 ----- ----- 0.181 ----- -0.396 RESID 62 (P): ----- ----- ----- -2.097 3.482 ----- RESID 63 (H): 2.961 0.166 ----- -2.220 -0.513 1.345 RESID 64 (F): 2.966 -0.025 ----- -0.918 -1.722 0.531 RESID 65 (N): 1.288 0.328 ----- -2.677 1.261 -0.005 RESID 66 (P): ----- ----- ----- 0.391 0.119 ----- RESID 67 (L): 5.855 0.318 ----- -0.689 1.476 -0.460 RESID 68 (S): -0.161 -0.138 ----- 1.588 0.701 0.066 RESID 69 (R): -1.088 0.478 ----- -1.588 1.480 -0.800 RESID 70 (K): 2.505 0.248 ----- 0.692 1.826 0.003 RESID 71 (H): 2.777 0.393 ----- -1.389 1.617 1.201 RESID 72 (G): 2.903 ----- ----- 0.013 ----- 0.293 RESID 73 (G): -2.334 ----- ----- -2.505 ----- -0.180 RESID 74 (P): ----- ----- ----- 0.450 2.243 ----- RESID 75 (K): 3.661 -0.211 ----- 0.382 -1.743 0.434 RESID 76 (D): 1.004 -0.152 ----- -1.628 -3.340 0.101 RESID 77 (E): -0.735 0.172 ----- -2.934 -0.098 0.341 RESID 78 (E): 0.674 0.305 ----- -2.867 -0.720 0.426 RESID 79 (R): 5.825 -0.116 ----- -0.876 0.284 0.590 RESID 80 (H): 1.015 0.090 ----- -3.067 -3.739 0.667 RESID 81 (V): 9.029 -0.322 ----- 1.147 -0.887 -0.026 RESID 82 (G): -0.204 ----- ----- -1.999 ----- 0.358 RESID 83 (D): -1.397 -0.128 ----- -1.429 -2.373 -0.095 RESID 84 (L): 1.519 -0.198 ----- -0.901 0.410 0.606 RESID 85 (G): 1.743 ----- ----- -1.258 ----- 0.202 RESID 86 (N): -0.685 0.162 ----- -2.665 0.619 0.117 RESID 87 (V): 0.812 0.380 ----- -2.329 0.530 0.586 RESID 88 (T): 3.496 0.074 ----- -1.130 1.127 0.506 RESID 89 (A): -0.273 0.410 ----- -2.583 0.901 -0.220 RESID 90 (D): 1.177 0.060 ----- -2.187 -2.539 0.178 RESID 91 (K): 3.148 -0.104 ----- 0.746 -0.491 0.458 RESID 92 (D): 1.616 0.023 ----- -0.703 -3.733 0.625 RESID 93 (G): -0.226 ----- ----- -0.102 ----- -0.253 RESID 94 (V): 0.484 -0.084 ----- 0.166 0.210 0.090 RESID 95 (A): 1.701 0.311 ----- -2.543 1.083 0.282 RESID 96 (D): -0.057 0.100 ----- -1.985 -2.555 -0.085 RESID 97 (V): -0.146 0.393 ----- -2.076 1.198 -0.066 RESID 98 (S): 2.129 0.380 ----- -2.181 0.851 0.118 RESID 99 (I): 0.838 -0.420 ----- 2.530 -0.192 0.418 RESID 100 (E): -1.083 0.278 ----- -0.903 -1.188 -0.165 RESID 101 (D): -1.915 0.133 ----- -2.077 -2.880 -0.089 RESID 102 (S): 1.661 0.122 ----- 0.286 0.121 0.376 RESID 103 (V): -3.272 0.125 ----- 0.485 0.428 -0.150 RESID 104 (I): -0.057 0.448 ----- 0.478 1.748 -0.606 RESID 105 (S): 0.902 0.094 ----- -1.046 0.259 -0.129 RESID 106 (L): 3.002 0.114 ----- -1.333 0.672 -0.106 RESID 107 (S): -1.021 -0.259 ----- -0.279 1.146 -0.258 RESID 108 (G): -1.791 ----- ----- -0.820 ----- 0.497 RESID 109 (D): -3.327 0.073 ----- -1.840 -2.628 0.302 RESID 110 (H): -3.103 0.325 ----- -3.605 -1.294 0.548 RESID 111 (C): 1.341 0.300 ----- -2.892 0.269 -0.221 RESID 112 (I): 0.345 0.415 ----- -0.763 1.653 0.619 RESID 113 (I): 3.897 0.311 ----- -1.026 2.084 -0.280 RESID 114 (G): 1.181 ----- ----- -0.049 ----- 0.223 RESID 115 (R): -2.058 0.131 ----- -1.085 0.725 0.116 RESID 116 (T): -0.320 0.258 ----- -2.533 0.130 0.274 RESID 117 (L): 7.117 -0.291 ----- 0.759 0.447 0.742 RESID 118 (V): -0.176 -0.006 ----- -0.878 0.027 -0.445 RESID 119 (V): 3.026 -0.179 ----- 2.407 0.720 0.590 RESID 120 (H): -2.043 0.475 ----- -4.492 -0.898 0.065 RESID 121 (E): 2.880 0.315 ----- -2.743 -0.224 -0.711 RESID 122 (K): ----- ----- ----- 0.338 -0.597 ----- RESID 123 (A): 2.602 -0.229 ----- 0.082 -1.388 0.419 RESID 124 (D): 0.805 -0.239 ----- -0.854 -4.333 0.055 RESID 125 (D): ----- -0.167 ----- -1.232 -3.221 ----- RESID 126 (L): -1.289 0.045 ----- -1.112 0.286 -0.027 RESID 127 (G): 3.820 ----- ----- 0.624 ----- -0.091 RESID 128 (K): 3.081 0.376 ----- -1.236 2.008 -0.005 RESID 129 (G): 4.023 ----- ----- -0.557 ----- 0.375 RESID 130 (G): 1.853 ----- ----- 0.349 ----- 0.243 RESID 131 (N): 0.568 -0.158 ----- 0.222 0.053 0.541 RESID 132 (E): -0.371 -0.152 ----- 0.070 0.938 -0.300 RESID 133 (E): 1.136 0.231 ----- -1.372 -0.754 0.177 RESID 134 (S): 5.309 -0.138 ----- 0.044 -1.245 -0.198 RESID 135 (T): 2.375 -0.131 ----- -0.105 0.081 -0.023 RESID 136 (K): 2.233 -0.347 ----- 0.394 -1.162 0.066 RESID 137 (T): -1.189 0.337 ----- -2.703 1.437 -0.479 RESID 138 (G): 1.641 ----- ----- 1.068 ----- 0.112 RESID 139 (N): -3.225 0.490 ----- -2.215 2.352 -0.604 RESID 140 (A): 1.739 -0.018 ----- 0.188 0.632 0.072 RESID 141 (G): 1.555 ----- ----- 0.285 ----- 0.652 RESID 142 (S): -3.384 0.075 ----- 2.400 2.202 -0.042 RESID 143 (R): 2.855 0.107 ----- -0.086 0.955 0.245 RESID 144 (L): 2.074 -0.142 ----- -0.374 0.203 0.393 RESID 145 (A): 2.005 -0.093 ----- -0.412 0.611 0.009 RESID 146 (C): -2.333 0.006 ----- -0.118 -0.275 0.402 RESID 147 (G): 2.996 ----- ----- 1.365 ----- 0.570 RESID 148 (V): ----- ----- ----- -0.950 0.617 ----- RESID 149 (I): 6.889 -0.273 ----- 1.937 -0.440 0.122 RESID 150 (G): -0.574 ----- ----- -0.220 ----- -0.107 RESID 151 (I): 1.229 0.172 ----- -0.287 2.162 0.070 RESID 152 (A): 1.352 -0.069 ----- 0.427 0.270 -0.076 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 142 Average Difference: -0.947 +/- 2.519 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 153 Average Difference: -0.081 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.543 ppm Count: 150 Average Difference: 0.626 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 1.456 ppm Count: 125 Average Difference: -0.052 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 142 Average Difference: -0.124 +/- 0.397 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.878 113.878 112.514 1.364 RESID 2 (T): HA 4.269 4.269 4.592 -0.323 RESID 2 (T): CA 62.596 62.596 61.349 1.248 RESID 2 (T): CB 70.023 70.023 70.752 -0.729 RESID 2 (T): H 8.104 8.104 7.758 0.346 RESID 3 (K): N 123.121 123.121 120.951 2.170 RESID 3 (K): HA 4.273 4.273 4.480 -0.207 RESID 3 (K): CA 57.104 57.104 56.458 0.646 RESID 3 (K): CB 33.257 33.257 31.751 1.506 RESID 3 (K): H 8.253 8.253 8.634 -0.381 RESID 4 (A): N 124.237 124.237 124.090 0.147 RESID 4 (A): HA 4.247 4.247 4.370 -0.123 RESID 4 (A): CA 53.390 53.390 53.687 -0.297 RESID 4 (A): CB 19.486 19.486 19.905 -0.419 RESID 4 (A): H 8.231 8.231 7.650 0.581 RESID 5 (V): N 117.324 117.324 113.864 3.460 RESID 5 (V): HA 3.984 3.984 3.843 0.141 RESID 5 (V): CA 63.495 63.495 64.621 -1.126 RESID 5 (V): CB 32.777 32.777 31.408 1.369 RESID 5 (V): H 7.938 7.938 7.548 0.390 RESID 6 (C): N 121.485 121.485 117.703 3.782 RESID 6 (C): HA 4.585 4.585 4.209 0.376 RESID 6 (C): CA 59.774 59.774 61.039 -1.265 RESID 6 (C): CB 27.804 27.804 26.985 0.819 RESID 6 (C): H 8.192 8.192 8.040 0.152 RESID 7 (V): N 121.087 121.087 120.622 0.465 RESID 7 (V): HA 4.038 4.038 3.878 0.160 RESID 7 (V): CA 63.662 63.662 65.989 -2.327 RESID 7 (V): CB 32.544 32.544 32.269 0.275 RESID 7 (V): H 8.043 8.043 7.338 0.705 RESID 8 (L): N 122.536 122.536 114.089 8.447 RESID 8 (L): HA 4.284 4.284 4.239 0.045 RESID 8 (L): CA 55.722 55.722 57.050 -1.328 RESID 8 (L): CB 42.121 42.121 40.956 1.165 RESID 8 (L): H 8.011 8.011 8.260 -0.249 RESID 9 (K): N 120.294 120.294 116.740 3.554 RESID 9 (K): HA 4.323 4.323 4.489 -0.166 RESID 9 (K): CA 56.676 56.676 56.019 0.657 RESID 9 (K): CB 33.032 33.032 34.245 -1.214 RESID 9 (K): H 8.002 8.002 7.555 0.447 RESID 10 (G): N 109.728 109.728 107.618 2.110 RESID 10 (G): CA 45.631 45.631 45.372 0.259 RESID 10 (G): H 8.398 8.398 8.113 0.285 RESID 11 (D): N 118.485 118.485 122.312 -3.827 RESID 11 (D): HA 4.731 4.731 4.402 0.329 RESID 11 (D): CA 53.394 53.394 55.751 -2.357 RESID 11 (D): CB 39.189 39.189 41.047 -1.858 RESID 11 (D): H 8.173 8.173 8.254 -0.081 RESID 12 (G): N 109.050 109.050 107.276 1.774 RESID 12 (G): CA 46.409 46.409 44.449 1.960 RESID 12 (G): H 8.388 8.388 7.800 0.588 RESID 13 (P): HA 4.417 4.417 4.750 -0.333 RESID 13 (P): CA 64.874 64.874 62.382 2.492 RESID 13 (P): CB 32.400 32.400 32.821 -0.421 RESID 14 (V): N 116.944 116.944 118.724 -1.780 RESID 14 (V): HA 3.756 3.756 3.700 0.056 RESID 14 (V): CA 65.860 65.860 64.620 1.240 RESID 14 (V): CB 31.773 31.773 31.686 0.087 RESID 14 (V): H 7.951 7.951 8.433 -0.482 RESID 15 (Q): N 120.020 120.020 120.629 -0.609 RESID 15 (Q): HA 3.977 3.977 4.159 -0.182 RESID 15 (Q): CA 58.770 58.770 58.227 0.543 RESID 15 (Q): CB 28.499 28.499 27.561 0.938 RESID 15 (Q): H 8.261 8.261 8.459 -0.198 RESID 16 (G): N 106.677 106.677 108.824 -2.147 RESID 16 (G): CA 47.182 47.182 47.120 0.062 RESID 16 (G): H 8.269 8.269 8.245 0.024 RESID 17 (I): N 121.945 121.945 122.351 -0.406 RESID 17 (I): HA 3.881 3.881 3.806 0.075 RESID 17 (I): CA 64.841 64.841 65.201 -0.360 RESID 17 (I): CB 38.311 38.311 37.890 0.421 RESID 17 (I): H 7.937 7.937 7.528 0.409 RESID 18 (I): N 120.783 120.783 119.713 1.070 RESID 18 (I): HA 3.757 3.757 3.653 0.104 RESID 18 (I): CA 64.974 64.974 65.023 -0.049 RESID 18 (I): CB 38.064 38.064 37.567 0.497 RESID 18 (I): H 8.020 8.020 7.487 0.533 RESID 19 (N): N 118.486 118.486 117.589 0.897 RESID 19 (N): HA 4.487 4.487 4.487 -0.000 RESID 19 (N): CA 55.920 55.920 56.158 -0.239 RESID 19 (N): CB 38.571 38.571 38.872 -0.301 RESID 19 (N): H 8.390 8.390 8.694 -0.304 RESID 20 (F): N 120.505 120.505 121.379 -0.874 RESID 20 (F): HA 4.292 4.292 4.279 0.013 RESID 20 (F): CA 61.311 61.311 60.607 0.704 RESID 20 (F): CB 39.704 39.704 39.332 0.372 RESID 20 (F): H 8.046 8.046 7.773 0.273 RESID 21 (E): N 118.577 118.577 119.260 -0.683 RESID 21 (E): HA 3.875 3.875 3.535 0.340 RESID 21 (E): CA 59.172 59.172 58.937 0.235 RESID 21 (E): CB 28.011 28.011 28.564 -0.553 RESID 21 (E): H 8.410 8.410 8.368 0.042 RESID 22 (Q): N 117.667 117.667 118.355 -0.688 RESID 22 (Q): HA 4.017 4.017 3.804 0.213 RESID 22 (Q): CA 58.262 58.262 58.550 -0.288 RESID 22 (Q): CB 29.152 29.152 28.655 0.497 RESID 22 (Q): H 8.176 8.176 7.658 0.518 RESID 23 (K): N 119.015 119.015 115.384 3.631 RESID 23 (K): HA 4.182 4.182 3.804 0.378 RESID 23 (K): CA 57.936 57.936 57.751 0.186 RESID 23 (K): CB 33.006 33.006 32.666 0.341 RESID 23 (K): H 7.764 7.764 7.216 0.548 RESID 24 (E): N 118.042 118.042 118.044 -0.002 RESID 24 (E): HA 4.274 4.274 4.537 -0.263 RESID 24 (E): CA 56.296 56.296 56.106 0.190 RESID 24 (E): CB 28.680 28.680 30.383 -1.703 RESID 24 (E): H 7.840 7.840 7.819 0.021 RESID 25 (S): N 114.748 114.748 117.733 -2.985 RESID 25 (S): HA 4.289 4.289 4.084 0.205 RESID 25 (S): CA 59.599 59.599 61.700 -2.100 RESID 25 (S): CB 64.003 64.003 63.130 0.873 RESID 25 (S): H 7.939 7.939 8.163 -0.224 RESID 26 (N): N 119.394 119.394 118.636 0.758 RESID 26 (N): HA 4.768 4.768 4.830 -0.062 RESID 26 (N): CA 53.617 53.617 52.711 0.906 RESID 26 (N): CB 39.383 39.383 38.594 0.789 RESID 26 (N): H 8.143 8.143 8.301 -0.158 RESID 27 (G): N 108.224 108.224 108.663 -0.439 RESID 27 (G): CA 46.080 46.080 44.377 1.703 RESID 27 (G): H 8.104 8.104 7.678 0.426 RESID 28 (P): CA 64.690 64.690 61.960 2.730 RESID 28 (P): CB 32.442 32.442 32.958 -0.516 RESID 29 (V): N 120.143 120.143 119.351 0.792 RESID 29 (V): HA 3.935 3.935 3.740 0.195 RESID 29 (V): CA 64.369 64.369 66.637 -2.268 RESID 29 (V): CB 32.367 32.367 31.670 0.697 RESID 29 (V): H 7.885 7.885 8.464 -0.579 RESID 30 (K): N 123.773 123.773 119.444 4.329 RESID 30 (K): HA 4.313 4.313 4.106 0.207 RESID 30 (K): CA 57.700 57.700 58.538 -0.838 RESID 30 (K): CB 32.595 32.595 32.367 0.228 RESID 30 (K): H 8.285 8.285 8.339 -0.054 RESID 31 (V): N 119.334 119.334 118.132 1.202 RESID 31 (V): HA 3.862 3.862 4.014 -0.152 RESID 31 (V): CA 65.211 65.211 64.458 0.753 RESID 31 (V): CB 32.386 32.386 32.550 -0.164 RESID 31 (V): H 8.115 8.115 8.094 0.021 RESID 32 (W): N 121.043 121.043 123.495 -2.452 RESID 32 (W): HA 4.553 4.553 4.334 0.219 RESID 32 (W): CA 59.589 59.589 60.201 -0.612 RESID 32 (W): CB 29.984 29.984 29.716 0.268 RESID 32 (W): H 8.133 8.133 9.017 -0.884 RESID 33 (G): N 105.149 105.149 105.151 -0.002 RESID 33 (G): CA 47.162 47.162 46.869 0.293 RESID 33 (G): H 8.239 8.239 8.233 0.006 RESID 34 (S): N 116.819 116.819 116.103 0.716 RESID 34 (S): HA 4.419 4.419 4.261 0.158 RESID 34 (S): CA 61.268 61.268 60.577 0.691 RESID 34 (S): CB 63.858 63.858 63.236 0.622 RESID 34 (S): H 7.846 7.846 7.732 0.114 RESID 35 (I): N 120.825 120.825 120.579 0.246 RESID 35 (I): HA 3.866 3.866 3.772 0.094 RESID 35 (I): CA 64.313 64.313 62.443 1.870 RESID 35 (I): CB 38.571 38.571 37.202 1.369 RESID 35 (I): H 7.964 7.964 7.385 0.579 RESID 36 (K): CA 57.121 57.121 56.499 0.622 RESID 36 (K): CB 33.285 33.285 32.593 0.692 RESID 37 (G): N 106.687 106.687 108.034 -1.347 RESID 37 (G): CA 46.772 46.772 44.695 2.077 RESID 37 (G): H 8.085 8.085 7.123 0.962 RESID 38 (L): N 121.071 121.071 119.993 1.078 RESID 38 (L): HA 4.183 4.183 4.098 0.085 RESID 38 (L): CA 57.571 57.571 57.197 0.374 RESID 38 (L): CB 42.741 42.741 40.778 1.964 RESID 38 (L): H 7.844 7.844 7.882 -0.038 RESID 39 (T): N 108.195 108.195 116.155 -7.960 RESID 39 (T): HA 4.272 4.272 3.911 0.361 RESID 39 (T): CA 64.657 64.657 66.630 -1.973 RESID 39 (T): CB 69.276 69.276 68.261 1.015 RESID 39 (T): H 7.892 7.892 8.221 -0.329 RESID 40 (E): N 120.435 120.435 121.180 -0.745 RESID 40 (E): HA 4.174 4.174 4.232 -0.058 RESID 40 (E): CA 57.983 57.983 58.753 -0.770 RESID 40 (E): CB 28.276 28.276 28.786 -0.510 RESID 40 (E): H 7.795 7.795 7.909 -0.114 RESID 41 (G): N 107.307 107.307 108.385 -1.078 RESID 41 (G): CA 46.026 46.026 46.950 -0.924 RESID 41 (G): H 8.121 8.121 7.929 0.192 RESID 42 (L): N 119.854 119.854 119.389 0.465 RESID 42 (L): HA 4.261 4.261 4.213 0.048 RESID 42 (L): CA 56.017 56.017 58.041 -2.024 RESID 42 (L): CB 42.253 42.253 41.317 0.936 RESID 42 (L): H 7.717 7.717 8.055 -0.338 RESID 43 (H): N 117.040 117.040 118.550 -1.510 RESID 43 (H): HA 4.591 4.591 4.687 -0.096 RESID 43 (H): CA 56.677 56.677 58.179 -1.502 RESID 43 (H): CB 28.811 28.811 29.797 -0.986 RESID 43 (H): H 8.140 8.140 8.040 0.100 RESID 44 (G): N 108.158 108.158 105.989 2.169 RESID 44 (G): CA 45.827 45.827 44.678 1.149 RESID 44 (G): H 8.386 8.386 8.144 0.242 RESID 45 (F): N 119.712 119.712 119.060 0.652 RESID 45 (F): HA 4.493 4.493 4.972 -0.479 RESID 45 (F): CA 58.467 58.467 58.608 -0.140 RESID 45 (F): CB 40.129 40.129 41.161 -1.032 RESID 45 (F): H 7.803 7.803 7.519 0.284 RESID 46 (H): N 119.351 119.351 118.627 0.724 RESID 46 (H): HA 4.749 4.749 5.093 -0.344 RESID 46 (H): CA 55.355 55.355 58.724 -3.369 RESID 46 (H): CB 29.476 29.476 31.427 -1.951 RESID 46 (H): H 8.211 8.211 8.184 0.027 RESID 47 (V): N 120.906 120.906 116.679 4.227 RESID 47 (V): HA 4.068 4.068 4.031 0.037 RESID 47 (V): CA 63.205 63.205 63.202 0.003 RESID 47 (V): CB 32.835 32.835 32.215 0.620 RESID 47 (V): H 8.213 8.213 7.877 0.336 RESID 48 (H): N 118.080 118.080 119.966 -1.886 RESID 48 (H): HA 4.643 4.643 4.465 0.178 RESID 48 (H): CA 55.333 55.333 57.798 -2.466 RESID 48 (H): CB 29.179 29.179 30.661 -1.482 RESID 48 (H): H 8.452 8.452 8.323 0.129 RESID 49 (E): N 119.350 119.350 116.448 2.902 RESID 49 (E): HA 4.190 4.190 4.332 -0.142 RESID 49 (E): H 8.189 8.189 8.330 -0.141 RESID 50 (F): N 119.187 119.187 118.204 0.983 RESID 50 (F): HA 4.626 4.626 4.056 0.570 RESID 50 (F): CA 57.964 57.964 58.186 -0.222 RESID 50 (F): CB 39.827 39.827 38.429 1.398 RESID 50 (F): H 8.066 8.066 7.846 0.220 RESID 51 (G): N 109.009 109.009 106.920 2.089 RESID 51 (G): CA 45.572 45.572 44.447 1.125 RESID 51 (G): H 8.251 8.251 7.420 0.831 RESID 52 (D): N 118.573 118.573 120.747 -2.174 RESID 52 (D): HA 4.638 4.638 3.891 0.747 RESID 52 (D): CA 53.645 53.645 56.296 -2.651 RESID 52 (D): CB 38.972 38.972 40.059 -1.087 RESID 52 (D): H 8.063 8.063 7.703 0.360 RESID 53 (N): N 114.829 114.829 114.129 0.700 RESID 53 (N): HA 4.736 4.736 4.689 0.047 RESID 53 (N): CA 53.733 53.733 53.672 0.061 RESID 53 (N): CB 39.053 39.053 40.864 -1.811 RESID 53 (N): H 8.606 8.606 7.988 0.618 RESID 54 (T): N 113.974 113.974 109.280 4.694 RESID 54 (T): HA 4.274 4.274 4.408 -0.134 RESID 54 (T): CA 62.420 62.420 62.880 -0.460 RESID 54 (T): CB 69.880 69.880 69.291 0.589 RESID 54 (T): H 8.059 8.059 7.693 0.366 RESID 55 (A): N 125.803 125.803 124.860 0.943 RESID 55 (A): HA 4.297 4.297 4.227 0.070 RESID 55 (A): CA 52.822 52.822 51.572 1.250 RESID 55 (A): CB 19.677 19.677 20.557 -0.880 RESID 55 (A): H 8.180 8.180 8.156 0.024 RESID 56 (G): N 107.810 107.810 106.054 1.756 RESID 56 (G): CA 44.877 44.877 44.859 0.018 RESID 56 (G): H 8.055 8.055 7.407 0.648 RESID 57 (C): N 118.620 118.620 123.697 -5.077 RESID 57 (C): HA 4.583 4.583 3.901 0.682 RESID 57 (C): CA 58.892 58.892 61.860 -2.968 RESID 57 (C): CB 28.240 28.240 27.566 0.674 RESID 57 (C): H 8.134 8.134 9.034 -0.900 RESID 58 (T): N 116.115 116.115 110.884 5.231 RESID 58 (T): HA 4.395 4.395 4.378 0.017 RESID 58 (T): CA 62.254 62.254 62.909 -0.655 RESID 58 (T): CB 70.017 70.017 69.606 0.410 RESID 58 (T): H 8.210 8.210 8.223 -0.013 RESID 59 (S): N 117.847 117.847 116.373 1.474 RESID 59 (S): HA 4.446 4.446 4.565 -0.119 RESID 59 (S): CA 58.673 58.673 58.564 0.109 RESID 59 (S): CB 64.173 64.173 64.023 0.150 RESID 59 (S): H 8.184 8.184 8.384 -0.200 RESID 60 (A): N 125.768 125.768 124.081 1.687 RESID 60 (A): HA 4.361 4.361 4.002 0.359 RESID 60 (A): CA 52.806 52.806 54.047 -1.241 RESID 60 (A): CB 19.730 19.730 17.563 2.167 RESID 60 (A): H 8.230 8.230 8.062 0.168 RESID 61 (G): N 107.118 107.118 105.944 1.174 RESID 61 (G): CA 45.697 45.697 44.158 1.539 RESID 61 (G): H 7.968 7.968 8.234 -0.266 RESID 62 (P): CA 62.674 62.674 62.623 0.051 RESID 62 (P): CB 34.800 34.800 29.645 5.155 RESID 63 (H): N 118.920 118.920 118.361 0.559 RESID 63 (H): HA 4.760 4.760 3.762 0.998 RESID 63 (H): CA 55.139 55.139 56.473 -1.334 RESID 63 (H): CB 29.307 29.307 27.795 1.512 RESID 63 (H): H 8.667 8.667 7.900 0.767 RESID 64 (F): N 121.737 121.737 116.734 5.003 RESID 64 (F): HA 4.597 4.597 4.180 0.417 RESID 64 (F): CA 57.720 57.720 58.536 -0.816 RESID 64 (F): CB 40.252 40.252 36.380 3.872 RESID 64 (F): H 8.353 8.353 8.448 -0.095 RESID 65 (N): N 122.216 122.216 119.818 2.398 RESID 65 (N): HA 4.884 4.884 4.919 -0.035 RESID 65 (N): CA 50.784 50.784 52.300 -1.516 RESID 65 (N): CB 39.422 39.422 39.539 -0.117 RESID 65 (N): H 8.328 8.328 8.153 0.175 RESID 66 (P): CA 63.910 63.910 62.891 1.019 RESID 66 (P): CB 32.314 32.314 32.231 0.083 RESID 67 (L): N 119.243 119.243 113.036 6.207 RESID 67 (L): HA 4.275 4.275 4.035 0.240 RESID 67 (L): CA 55.668 55.668 56.223 -0.555 RESID 67 (L): CB 41.989 41.989 40.125 1.864 RESID 67 (L): H 8.004 8.004 8.635 -0.631 RESID 68 (S): N 115.127 115.127 114.586 0.541 RESID 68 (S): HA 4.332 4.332 4.690 -0.358 RESID 68 (S): CA 58.869 58.869 57.127 1.742 RESID 68 (S): CB 64.050 64.050 63.390 0.660 RESID 68 (S): H 7.804 7.804 7.885 -0.081 RESID 69 (R): N 122.396 122.396 126.628 -4.232 RESID 69 (R): HA 4.327 4.327 4.039 0.288 RESID 69 (R): CA 56.239 56.239 58.188 -1.948 RESID 69 (R): CB 30.955 30.955 28.633 2.322 RESID 69 (R): H 8.059 8.059 9.161 -1.102 RESID 70 (K): N 121.729 121.729 119.234 2.495 RESID 70 (K): HA 4.247 4.247 3.999 0.248 RESID 70 (K): CA 56.534 56.534 57.403 -0.869 RESID 70 (K): CB 33.221 33.221 32.418 0.803 RESID 70 (K): H 8.111 8.111 7.870 0.241 RESID 71 (H): N 119.491 119.491 116.367 3.124 RESID 71 (H): HA 4.724 4.724 4.772 -0.048 RESID 71 (H): CA 55.335 55.335 55.536 -0.201 RESID 71 (H): CB 29.465 29.465 30.775 -1.310 RESID 71 (H): H 8.426 8.426 7.532 0.894 RESID 72 (G): N 110.487 110.487 114.246 -3.759 RESID 72 (G): CA 45.276 45.276 45.493 -0.217 RESID 72 (G): H 8.399 8.399 8.642 -0.243 RESID 73 (G): N 108.908 108.908 111.651 -2.743 RESID 73 (G): CA 44.888 44.888 47.153 -2.265 RESID 73 (G): H 8.185 8.185 8.106 0.079 RESID 74 (P): CA 63.610 63.610 63.099 0.511 RESID 74 (P): CB 32.388 32.388 30.289 2.099 RESID 75 (K): N 120.476 120.476 120.380 0.096 RESID 75 (K): HA 4.252 4.252 4.399 -0.147 RESID 75 (K): CA 56.917 56.917 57.800 -0.883 RESID 75 (K): CB 32.806 32.806 33.466 -0.660 RESID 75 (K): H 8.357 8.357 8.149 0.208 RESID 76 (D): N 120.089 120.089 122.557 -2.468 RESID 76 (D): HA 4.572 4.572 4.427 0.145 RESID 76 (D): CA 53.947 53.947 57.763 -3.816 RESID 76 (D): CB 39.625 39.625 40.908 -1.283 RESID 76 (D): H 8.175 8.175 8.610 -0.435 RESID 77 (E): N 120.948 120.948 118.114 2.834 RESID 77 (E): HA 4.326 4.326 4.168 0.158 RESID 77 (E): CA 56.226 56.226 58.060 -1.834 RESID 77 (E): CB 28.973 28.973 29.955 -0.982 RESID 77 (E): H 8.295 8.295 7.763 0.532 RESID 78 (E): N 120.434 120.434 118.263 2.171 RESID 78 (E): HA 4.337 4.337 4.296 0.041 RESID 78 (E): CA 56.486 56.486 57.898 -1.412 RESID 78 (E): CB 28.953 28.953 30.989 -2.036 RESID 78 (E): H 8.279 8.279 7.469 0.810 RESID 79 (R): N 121.214 121.214 115.076 6.138 RESID 79 (R): HA 4.258 4.258 4.527 -0.269 RESID 79 (R): CA 56.322 56.322 56.328 -0.007 RESID 79 (R): CB 31.076 31.076 31.132 -0.056 RESID 79 (R): H 8.138 8.138 8.080 0.058 RESID 80 (H): N 119.522 119.522 119.876 -0.354 RESID 80 (H): HA 4.740 4.740 4.445 0.295 RESID 80 (H): CA 55.578 55.578 59.783 -4.205 RESID 80 (H): CB 29.341 29.341 31.523 -2.182 RESID 80 (H): H 8.478 8.478 8.588 -0.110 RESID 81 (V): N 119.368 119.368 109.346 10.022 RESID 81 (V): HA 4.054 4.054 4.298 -0.244 RESID 81 (V): CA 63.132 63.132 62.204 0.928 RESID 81 (V): CB 32.762 32.762 33.310 -0.548 RESID 81 (V): H 8.209 8.209 7.381 0.828 RESID 82 (G): N 111.108 111.108 110.595 0.513 RESID 82 (G): CA 45.726 45.726 48.026 -2.300 RESID 82 (G): H 8.389 8.389 7.985 0.404 RESID 83 (D): N 118.799 118.799 118.135 0.664 RESID 83 (D): HA 4.715 4.715 4.683 0.032 RESID 83 (D): CA 53.480 53.480 55.025 -1.544 RESID 83 (D): CB 39.407 39.407 40.977 -1.570 RESID 83 (D): H 8.269 8.269 8.264 0.005 RESID 84 (L): N 121.654 121.654 120.365 1.289 RESID 84 (L): HA 4.275 4.275 4.436 -0.161 RESID 84 (L): CA 56.163 56.163 56.648 -0.485 RESID 84 (L): CB 42.404 42.404 42.490 -0.086 RESID 84 (L): H 8.242 8.242 7.996 0.246 RESID 85 (G): N 107.639 107.639 106.830 0.809 RESID 85 (G): CA 45.956 45.956 46.862 -0.906 RESID 85 (G): H 8.227 8.227 7.717 0.510 RESID 86 (N): N 119.004 119.004 120.100 -1.096 RESID 86 (N): HA 4.635 4.635 4.507 0.128 RESID 86 (N): CA 53.478 53.478 55.777 -2.299 RESID 86 (N): CB 39.228 39.228 38.372 0.856 RESID 86 (N): H 8.209 8.209 8.140 0.069 RESID 87 (V): N 119.635 119.635 117.265 2.370 RESID 87 (V): HA 4.111 4.111 3.738 0.373 RESID 87 (V): CA 63.635 63.635 66.165 -2.530 RESID 87 (V): CB 32.591 32.591 31.697 0.894 RESID 87 (V): H 7.983 7.983 7.853 0.130 RESID 88 (T): N 115.459 115.459 111.663 3.796 RESID 88 (T): HA 4.238 4.238 4.150 0.088 RESID 88 (T): CA 63.217 63.217 65.129 -1.912 RESID 88 (T): CB 69.607 69.607 69.142 0.465 RESID 88 (T): H 8.003 8.003 7.331 0.672 RESID 89 (A): N 125.081 125.081 124.296 0.785 RESID 89 (A): HA 4.273 4.273 4.337 -0.064 RESID 89 (A): CA 53.253 53.253 54.228 -0.975 RESID 89 (A): CB 19.299 19.299 18.565 0.734 RESID 89 (A): H 8.043 8.043 8.506 -0.463 RESID 90 (D): N 117.518 117.518 117.626 -0.108 RESID 90 (D): HA 4.619 4.619 4.580 0.039 RESID 90 (D): CA 53.570 53.570 55.742 -2.172 RESID 90 (D): CB 38.694 38.694 41.154 -2.460 RESID 90 (D): H 8.179 8.179 8.261 -0.082 RESID 91 (K): N 120.972 120.972 118.230 2.742 RESID 91 (K): HA 4.228 4.228 4.148 0.080 RESID 91 (K): CA 57.634 57.634 57.914 -0.280 RESID 91 (K): CB 32.822 32.822 32.950 -0.128 RESID 91 (K): H 8.157 8.157 7.824 0.333 RESID 92 (D): N 118.478 118.478 115.069 3.409 RESID 92 (D): HA 4.702 4.702 4.664 0.038 RESID 92 (D): CA 53.654 53.654 54.525 -0.871 RESID 92 (D): CB 39.016 39.016 42.908 -3.892 RESID 92 (D): H 8.279 8.279 7.705 0.574 RESID 93 (G): N 108.203 108.203 109.726 -1.523 RESID 93 (G): CA 46.167 46.167 46.394 -0.227 RESID 93 (G): H 8.139 8.139 8.012 0.127 RESID 94 (V): N 118.536 118.536 112.893 5.643 RESID 94 (V): HA 4.057 4.057 3.525 0.532 RESID 94 (V): CA 63.057 63.057 63.373 -0.316 RESID 94 (V): CB 32.715 32.715 29.697 3.018 RESID 94 (V): H 7.859 7.859 8.572 -0.713 RESID 95 (A): N 125.166 125.166 120.788 4.378 RESID 95 (A): HA 4.309 4.309 4.317 -0.008 RESID 95 (A): CA 53.109 53.109 53.944 -0.835 RESID 95 (A): CB 19.476 19.476 19.403 0.073 RESID 95 (A): H 8.196 8.196 7.692 0.504 RESID 96 (D): N 117.621 117.621 119.050 -1.429 RESID 96 (D): HA 4.593 4.593 4.798 -0.205 RESID 96 (D): CA 54.431 54.431 56.056 -1.625 RESID 96 (D): CB 38.460 38.460 42.051 -3.591 RESID 96 (D): H 8.245 8.245 8.487 -0.242 RESID 97 (V): N 119.278 119.278 119.797 -0.519 RESID 97 (V): HA 4.052 4.052 3.669 0.383 RESID 97 (V): CA 63.665 63.665 66.387 -2.722 RESID 97 (V): CB 32.769 32.769 31.742 1.027 RESID 97 (V): H 7.930 7.930 8.917 -0.987 RESID 98 (S): N 118.013 118.013 115.168 2.845 RESID 98 (S): HA 4.555 4.555 4.174 0.381 RESID 98 (S): CA 59.409 59.409 61.511 -2.103 RESID 98 (S): CB 63.880 63.880 62.945 0.935 RESID 98 (S): H 8.150 8.150 8.293 -0.143 RESID 99 (I): N 124.033 124.033 122.910 1.123 RESID 99 (I): HA 3.911 3.911 4.412 -0.501 RESID 99 (I): CA 64.324 64.324 61.682 2.642 RESID 99 (I): CB 38.186 38.186 38.349 -0.163 RESID 99 (I): H 8.491 8.491 7.413 1.078 RESID 100 (E): N 120.010 120.010 121.431 -1.421 RESID 100 (E): HA 4.193 4.193 3.927 0.266 RESID 100 (E): CA 59.558 59.558 60.439 -0.881 RESID 100 (E): CB 28.408 28.408 29.333 -0.925 RESID 100 (E): H 8.461 8.461 8.703 -0.242 RESID 101 (D): N 116.738 116.738 118.250 -1.512 RESID 101 (D): HA 4.475 4.475 4.403 0.072 RESID 101 (D): CA 55.806 55.806 57.377 -1.571 RESID 101 (D): CB 37.959 37.959 40.154 -2.195 RESID 101 (D): H 8.299 8.299 8.444 -0.145 RESID 102 (S): N 116.719 116.719 115.581 1.138 RESID 102 (S): HA 4.326 4.326 4.261 0.065 RESID 102 (S): CA 62.145 62.145 61.719 0.426 RESID 102 (S): CB 63.514 63.514 63.254 0.260 RESID 102 (S): H 7.996 7.996 7.625 0.371 RESID 103 (V): N 120.299 120.299 123.793 -3.494 RESID 103 (V): HA 3.919 3.919 3.668 0.251 RESID 103 (V): CA 65.982 65.982 66.243 -0.261 RESID 103 (V): CB 32.248 32.248 31.773 0.475 RESID 103 (V): H 8.004 8.004 8.021 -0.017 RESID 104 (I): N 119.637 119.637 118.974 0.663 RESID 104 (I): HA 4.250 4.250 3.762 0.488 RESID 104 (I): CA 63.961 63.961 63.441 0.520 RESID 104 (I): CB 38.444 38.444 38.032 0.412 RESID 104 (I): H 7.986 7.986 8.543 -0.557 RESID 105 (S): N 116.578 116.578 116.197 0.381 RESID 105 (S): HA 4.338 4.338 4.232 0.106 RESID 105 (S): CA 60.792 60.792 60.968 -0.176 RESID 105 (S): CB 63.648 63.648 62.966 0.682 RESID 105 (S): H 7.991 7.991 7.711 0.280 RESID 106 (L): N 121.973 121.973 121.918 0.055 RESID 106 (L): HA 4.333 4.333 3.960 0.373 RESID 106 (L): CA 56.456 56.456 57.932 -1.476 RESID 106 (L): CB 42.491 42.491 41.572 0.919 RESID 106 (L): H 8.064 8.064 8.513 -0.449 RESID 107 (S): N 113.080 113.080 113.718 -0.638 RESID 107 (S): HA 4.260 4.260 4.078 0.182 RESID 107 (S): CA 60.550 60.550 61.068 -0.518 RESID 107 (S): CB 64.082 64.082 62.764 1.318 RESID 107 (S): H 7.993 7.993 7.755 0.238 RESID 108 (G): N 108.665 108.665 109.276 -0.611 RESID 108 (G): CA 46.201 46.201 46.572 -0.371 RESID 108 (G): H 8.076 8.076 7.801 0.275 RESID 109 (D): N 118.539 118.539 122.662 -4.123 RESID 109 (D): HA 4.727 4.727 4.439 0.288 RESID 109 (D): CA 53.610 53.610 57.795 -4.185 RESID 109 (D): CB 38.530 38.530 40.817 -2.287 RESID 109 (D): H 8.149 8.149 8.465 -0.316 RESID 110 (H): N 117.426 117.426 117.758 -0.332 RESID 110 (H): HA 4.645 4.645 4.420 0.225 RESID 110 (H): CA 56.234 56.234 58.405 -2.171 RESID 110 (H): CB 28.791 28.791 30.086 -1.295 RESID 110 (H): H 8.313 8.313 8.535 -0.222 RESID 111 (C): N 118.531 118.531 116.722 1.809 RESID 111 (C): HA 4.494 4.494 4.307 0.187 RESID 111 (C): CA 59.895 59.895 60.964 -1.069 RESID 111 (C): CB 27.733 27.733 28.207 -0.474 RESID 111 (C): H 8.323 8.323 7.722 0.601 RESID 112 (I): N 121.659 121.659 119.525 2.134 RESID 112 (I): HA 4.260 4.260 3.944 0.316 RESID 112 (I): CA 63.080 63.080 63.568 -0.488 RESID 112 (I): CB 39.145 39.145 39.101 0.044 RESID 112 (I): H 8.262 8.262 7.881 0.381 RESID 113 (I): N 121.470 121.470 120.299 1.171 RESID 113 (I): HA 4.272 4.272 3.796 0.476 RESID 113 (I): CA 63.124 63.124 64.623 -1.499 RESID 113 (I): CB 38.950 38.950 37.644 1.306 RESID 113 (I): H 8.035 8.035 8.105 -0.070 RESID 114 (G): N 109.354 109.354 107.877 1.477 RESID 114 (G): CA 46.707 46.707 46.930 -0.223 RESID 114 (G): H 8.272 8.272 8.337 -0.065 RESID 115 (R): N 119.411 119.411 119.225 0.186 RESID 115 (R): HA 4.219 4.219 4.250 -0.031 RESID 115 (R): CA 58.168 58.168 57.743 0.425 RESID 115 (R): CB 30.771 30.771 29.755 1.016 RESID 115 (R): H 8.067 8.067 8.452 -0.385 RESID 116 (T): N 113.652 113.652 112.996 0.656 RESID 116 (T): HA 4.305 4.305 4.207 0.098 RESID 116 (T): CA 63.696 63.696 64.022 -0.326 RESID 116 (T): CB 69.290 69.290 69.907 -0.618 RESID 116 (T): H 7.967 7.967 7.974 -0.007 RESID 117 (L): N 122.537 122.537 117.524 5.013 RESID 117 (L): HA 4.295 4.295 4.785 -0.490 RESID 117 (L): CA 57.340 57.340 57.273 0.067 RESID 117 (L): CB 42.470 42.470 41.954 0.516 RESID 117 (L): H 8.012 8.012 7.723 0.289 RESID 118 (V): N 118.309 118.309 121.254 -2.945 RESID 118 (V): HA 3.947 3.947 3.819 0.128 RESID 118 (V): CA 64.736 64.736 66.823 -2.087 RESID 118 (V): CB 32.395 32.395 31.532 0.863 RESID 118 (V): H 7.798 7.798 7.739 0.059 RESID 119 (V): N 118.602 118.602 119.309 -0.707 RESID 119 (V): HA 3.966 3.966 3.644 0.322 RESID 119 (V): CA 64.380 64.380 66.047 -1.667 RESID 119 (V): CB 32.410 32.410 31.779 0.631 RESID 119 (V): H 7.964 7.964 7.716 0.248 RESID 120 (H): N 120.013 120.013 118.972 1.041 RESID 120 (H): HA 4.599 4.599 4.192 0.407 RESID 120 (H): CA 56.118 56.118 59.710 -3.592 RESID 120 (H): CB 29.049 29.049 29.400 -0.351 RESID 120 (H): H 8.458 8.458 8.233 0.225 RESID 121 (E): N 120.530 120.530 118.927 1.603 RESID 121 (E): HA 4.315 4.315 3.985 0.330 RESID 121 (E): CA 56.331 56.331 59.727 -3.397 RESID 121 (E): CB 29.176 29.176 29.080 0.096 RESID 121 (E): H 8.198 8.198 8.697 -0.499 RESID 122 (K): CA 56.472 56.472 57.129 -0.657 RESID 122 (K): CB 32.762 32.762 33.025 -0.263 RESID 123 (A): N 123.382 123.382 119.149 4.233 RESID 123 (A): HA 4.237 4.237 4.542 -0.305 RESID 123 (A): CA 53.525 53.525 53.062 0.463 RESID 123 (A): CB 19.169 19.169 20.178 -1.009 RESID 123 (A): H 8.098 8.098 7.897 0.201 RESID 124 (D): N 116.914 116.914 117.265 -0.351 RESID 124 (D): HA 4.577 4.577 4.742 -0.165 RESID 124 (D): CA 53.752 53.752 54.916 -1.164 RESID 124 (D): CB 38.736 38.736 43.025 -4.289 RESID 124 (D): H 8.138 8.138 8.054 0.084 RESID 125 (D): HA 4.637 4.637 4.744 -0.107 RESID 125 (D): CA 53.751 53.751 54.999 -1.248 RESID 125 (D): CB 38.864 38.864 42.469 -3.605 RESID 126 (L): N 121.184 121.184 119.916 1.268 RESID 126 (L): HA 4.276 4.276 4.468 -0.192 RESID 126 (L): CA 56.027 56.027 57.444 -1.417 RESID 126 (L): CB 42.463 42.463 41.848 0.615 RESID 126 (L): H 7.995 7.995 7.708 0.287 RESID 127 (G): N 108.377 108.377 105.821 2.556 RESID 127 (G): CA 45.723 45.723 44.813 0.910 RESID 127 (G): H 8.276 8.276 8.327 -0.051 RESID 128 (K): N 120.480 120.480 117.806 2.674 RESID 128 (K): HA 4.332 4.332 3.916 0.416 RESID 128 (K): CA 56.648 56.648 58.075 -1.427 RESID 128 (K): CB 33.143 33.143 31.213 1.929 RESID 128 (K): H 8.031 8.031 8.136 -0.105 RESID 129 (G): N 109.496 109.496 106.561 2.935 RESID 129 (G): CA 45.608 45.608 46.515 -0.907 RESID 129 (G): H 8.369 8.369 8.225 0.144 RESID 130 (G): N 108.473 108.473 108.466 0.007 RESID 130 (G): CA 45.618 45.618 46.131 -0.513 RESID 130 (G): H 8.172 8.172 8.200 -0.028 RESID 131 (N): N 118.665 118.665 114.381 4.284 RESID 131 (N): HA 4.625 4.625 4.897 -0.272 RESID 131 (N): CA 53.599 53.599 52.119 1.480 RESID 131 (N): CB 39.156 39.156 40.575 -1.419 RESID 131 (N): H 8.272 8.272 7.515 0.757 RESID 132 (E): N 120.426 120.426 120.583 -0.157 RESID 132 (E): HA 4.290 4.290 3.875 0.415 RESID 132 (E): CA 56.638 56.638 59.771 -3.133 RESID 132 (E): CB 28.884 28.884 28.958 -0.074 RESID 132 (E): H 8.350 8.350 8.608 -0.258 RESID 133 (E): N 120.132 120.132 116.811 3.321 RESID 133 (E): HA 4.271 4.271 4.483 -0.212 RESID 133 (E): CA 57.458 57.458 57.696 -0.238 RESID 133 (E): CB 28.962 28.962 32.979 -4.017 RESID 133 (E): H 8.109 8.109 8.309 -0.200 RESID 134 (S): N 116.326 116.326 109.912 6.414 RESID 134 (S): HA 4.468 4.468 4.675 -0.207 RESID 134 (S): CA 58.970 58.970 59.701 -0.731 RESID 134 (S): CB 64.010 64.010 64.832 -0.822 RESID 134 (S): H 8.211 8.211 8.074 0.137 RESID 135 (T): N 115.092 115.092 112.906 2.186 RESID 135 (T): HA 4.235 4.235 4.544 -0.309 RESID 135 (T): CA 62.597 62.597 62.241 0.356 RESID 135 (T): CB 69.912 69.912 69.834 0.078 RESID 135 (T): H 7.993 7.993 7.935 0.058 RESID 136 (K): N 123.018 123.018 118.774 4.244 RESID 136 (K): HA 4.371 4.371 4.540 -0.169 RESID 136 (K): CA 56.923 56.923 57.242 -0.319 RESID 136 (K): CB 33.110 33.110 35.107 -1.997 RESID 136 (K): H 8.224 8.224 8.356 -0.132 RESID 137 (T): N 113.024 113.024 113.101 -0.077 RESID 137 (T): HA 4.343 4.343 4.826 -0.483 RESID 137 (T): CA 62.212 62.212 62.002 0.210 RESID 137 (T): CB 70.003 70.003 71.070 -1.067 RESID 137 (T): H 7.912 7.912 7.835 0.077 RESID 138 (G): N 110.595 110.595 110.530 0.065 RESID 138 (G): CA 45.787 45.787 46.999 -1.212 RESID 138 (G): H 8.263 8.263 8.147 0.116 RESID 139 (N): N 118.792 118.792 121.397 -2.605 RESID 139 (N): HA 4.708 4.708 4.390 0.318 RESID 139 (N): CA 53.628 53.628 56.068 -2.440 RESID 139 (N): CB 39.366 39.366 38.033 1.333 RESID 139 (N): H 8.266 8.266 8.195 0.071 RESID 140 (A): N 124.208 124.208 121.087 3.121 RESID 140 (A): HA 4.228 4.228 4.108 0.120 RESID 140 (A): CA 53.719 53.719 53.953 -0.234 RESID 140 (A): CB 19.334 19.334 18.413 0.920 RESID 140 (A): H 8.387 8.387 8.089 0.298 RESID 141 (G): N 106.851 106.851 102.485 4.366 RESID 141 (G): CA 46.098 46.098 44.890 1.208 RESID 141 (G): H 8.403 8.403 7.708 0.695 RESID 142 (S): N 115.496 115.496 119.009 -3.513 RESID 142 (S): HA 4.400 4.400 4.465 -0.065 RESID 142 (S): CA 59.110 59.110 56.698 2.412 RESID 142 (S): CB 64.052 64.052 62.161 1.891 RESID 142 (S): H 8.052 8.052 8.635 -0.583 RESID 143 (R): N 123.130 123.130 121.105 2.025 RESID 143 (R): HA 4.236 4.236 4.082 0.154 RESID 143 (R): CA 57.767 57.767 58.849 -1.082 RESID 143 (R): CB 30.750 30.750 30.126 0.624 RESID 143 (R): H 8.441 8.441 8.129 0.312 RESID 144 (L): N 120.508 120.508 117.090 3.418 RESID 144 (L): HA 4.219 4.219 4.285 -0.066 RESID 144 (L): CA 56.368 56.368 56.877 -0.509 RESID 144 (L): CB 42.516 42.516 42.328 0.188 RESID 144 (L): H 8.161 8.161 8.050 0.111 RESID 145 (A): N 121.958 121.958 120.354 1.604 RESID 145 (A): HA 4.191 4.191 4.336 -0.145 RESID 145 (A): CA 53.837 53.837 53.688 0.149 RESID 145 (A): CB 19.172 19.172 18.705 0.467 RESID 145 (A): H 8.069 8.069 7.851 0.218 RESID 146 (C): N 115.264 115.264 117.902 -2.638 RESID 146 (C): HA 4.331 4.331 4.497 -0.166 RESID 146 (C): CA 60.384 60.384 59.507 0.877 RESID 146 (C): CB 27.843 27.843 28.998 -1.155 RESID 146 (C): H 8.082 8.082 8.049 0.033 RESID 147 (G): N 109.244 109.244 108.541 0.703 RESID 147 (G): CA 46.034 46.034 44.727 1.307 RESID 147 (G): H 8.252 8.252 8.047 0.205 RESID 148 (V): CA 64.211 64.211 64.989 -0.778 RESID 148 (V): CB 32.521 32.521 31.546 0.975 RESID 149 (I): N 119.276 119.276 113.488 5.788 RESID 149 (I): HA 4.035 4.035 4.676 -0.641 RESID 149 (I): CA 62.543 62.543 58.903 3.640 RESID 149 (I): CB 38.707 38.707 36.885 1.822 RESID 149 (I): H 7.855 7.855 7.603 0.252 RESID 150 (G): N 108.750 108.750 111.813 -3.063 RESID 150 (G): CA 46.177 46.177 47.092 -0.915 RESID 150 (G): H 8.038 8.038 8.362 -0.324 RESID 151 (I): N 119.333 119.333 120.479 -1.146 RESID 151 (I): HA 4.029 4.029 4.046 -0.017 RESID 151 (I): CA 62.637 62.637 60.196 2.441 RESID 151 (I): CB 38.735 38.735 35.287 3.448 RESID 151 (I): H 7.901 7.901 7.592 0.309 RESID 152 (A): N 122.591 122.591 123.187 -0.596 RESID 152 (A): HA 4.194 4.194 4.175 0.019 RESID 152 (A): CA 53.547 53.547 53.376 0.171 RESID 152 (A): CB 19.272 19.272 19.477 -0.205 RESID 152 (A): H 8.105 8.105 7.567 0.538 N HA C CA CB H RESID 3 (K): 2.170 -0.207 ----- 0.646 1.506 -0.381 RESID 4 (A): 0.147 -0.123 ----- -0.297 -0.419 0.581 RESID 5 (V): 3.460 0.141 ----- -1.126 1.369 0.390 RESID 6 (C): 3.782 0.376 ----- -1.265 0.819 0.152 RESID 7 (V): 0.465 0.160 ----- -2.327 0.275 0.705 RESID 8 (L): 8.447 0.045 ----- -1.328 1.165 -0.249 RESID 9 (K): 3.554 -0.166 ----- 0.657 -1.214 0.447 RESID 10 (G): 2.110 ----- ----- 0.259 ----- 0.285 RESID 11 (D): -3.827 0.329 ----- -2.357 -1.858 -0.081 RESID 12 (G): 1.774 ----- ----- 1.960 ----- 0.588 RESID 13 (P): ----- -0.333 ----- 2.492 -0.421 ----- RESID 14 (V): -1.780 0.056 ----- 1.240 0.087 -0.482 RESID 15 (Q): -0.609 -0.182 ----- 0.543 0.938 -0.198 RESID 16 (G): -2.147 ----- ----- 0.062 ----- 0.024 RESID 17 (I): -0.406 0.075 ----- -0.360 0.421 0.409 RESID 18 (I): 1.070 0.104 ----- -0.049 0.497 0.533 RESID 19 (N): 0.897 -0.000 ----- -0.239 -0.301 -0.304 RESID 20 (F): -0.874 0.013 ----- 0.704 0.372 0.273 RESID 21 (E): -0.683 0.340 ----- 0.235 -0.553 0.042 RESID 22 (Q): -0.688 0.213 ----- -0.288 0.497 0.518 RESID 23 (K): 3.631 0.378 ----- 0.186 0.341 0.548 RESID 24 (E): -0.002 -0.263 ----- 0.190 -1.703 0.021 RESID 25 (S): -2.985 0.205 ----- -2.100 0.873 -0.224 RESID 26 (N): 0.758 -0.062 ----- 0.906 0.789 -0.158 RESID 27 (G): -0.439 ----- ----- 1.703 ----- 0.426 RESID 28 (P): ----- ----- ----- 2.730 -0.516 ----- RESID 29 (V): 0.792 0.195 ----- -2.268 0.697 -0.579 RESID 30 (K): 4.329 0.207 ----- -0.838 0.228 -0.054 RESID 31 (V): 1.202 -0.152 ----- 0.753 -0.164 0.021 RESID 32 (W): -2.452 0.219 ----- -0.612 0.268 -0.884 RESID 33 (G): -0.002 ----- ----- 0.293 ----- 0.006 RESID 34 (S): 0.716 0.158 ----- 0.691 0.622 0.114 RESID 35 (I): 0.246 0.094 ----- 1.870 1.369 0.579 RESID 36 (K): ----- ----- ----- 0.622 0.692 ----- RESID 37 (G): -1.347 ----- ----- 2.077 ----- 0.962 RESID 38 (L): 1.078 0.085 ----- 0.374 1.964 -0.038 RESID 39 (T): -7.960 0.361 ----- -1.973 1.015 -0.329 RESID 40 (E): -0.745 -0.058 ----- -0.770 -0.510 -0.114 RESID 41 (G): -1.078 ----- ----- -0.924 ----- 0.192 RESID 42 (L): 0.465 0.048 ----- -2.024 0.936 -0.338 RESID 43 (H): -1.510 -0.096 ----- -1.502 -0.986 0.100 RESID 44 (G): 2.169 ----- ----- 1.149 ----- 0.242 RESID 45 (F): 0.652 -0.479 ----- -0.140 -1.032 0.284 RESID 46 (H): 0.724 -0.344 ----- -3.369 -1.951 0.027 RESID 47 (V): 4.227 0.037 ----- 0.003 0.620 0.336 RESID 48 (H): -1.886 0.178 ----- -2.466 -1.482 0.129 RESID 49 (E): 2.902 -0.142 ----- ----- ----- -0.141 RESID 50 (F): 0.983 0.570 ----- -0.222 1.398 0.220 RESID 51 (G): 2.089 ----- ----- 1.125 ----- 0.831 RESID 52 (D): -2.174 0.747 ----- -2.651 -1.087 0.360 RESID 53 (N): 0.700 0.047 ----- 0.061 -1.811 0.618 RESID 54 (T): 4.694 -0.134 ----- -0.460 0.589 0.366 RESID 55 (A): 0.943 0.070 ----- 1.250 -0.880 0.024 RESID 56 (G): 1.756 ----- ----- 0.018 ----- 0.648 RESID 57 (C): -5.077 0.682 ----- -2.968 0.674 -0.900 RESID 58 (T): 5.231 0.017 ----- -0.655 0.410 -0.013 RESID 59 (S): 1.474 -0.119 ----- 0.109 0.150 -0.200 RESID 60 (A): 1.687 0.359 ----- -1.241 2.167 0.168 RESID 61 (G): 1.174 ----- ----- 1.539 ----- -0.266 RESID 62 (P): ----- ----- ----- 0.051 5.155 ----- RESID 63 (H): 0.559 0.998 ----- -1.334 1.512 0.767 RESID 64 (F): 5.003 0.417 ----- -0.816 3.872 -0.095 RESID 65 (N): 2.398 -0.035 ----- -1.516 -0.117 0.175 RESID 66 (P): ----- ----- ----- 1.019 0.083 ----- RESID 67 (L): 6.207 0.240 ----- -0.555 1.864 -0.631 RESID 68 (S): 0.541 -0.358 ----- 1.742 0.660 -0.081 RESID 69 (R): -4.232 0.288 ----- -1.948 2.322 -1.102 RESID 70 (K): 2.495 0.248 ----- -0.869 0.803 0.241 RESID 71 (H): 3.124 -0.048 ----- -0.201 -1.310 0.894 RESID 72 (G): -3.759 ----- ----- -0.217 ----- -0.243 RESID 73 (G): -2.743 ----- ----- -2.265 ----- 0.079 RESID 74 (P): ----- ----- ----- 0.511 2.099 ----- RESID 75 (K): 0.096 -0.147 ----- -0.883 -0.660 0.208 RESID 76 (D): -2.468 0.145 ----- -3.816 -1.283 -0.435 RESID 77 (E): 2.834 0.158 ----- -1.834 -0.982 0.532 RESID 78 (E): 2.171 0.041 ----- -1.412 -2.036 0.810 RESID 79 (R): 6.138 -0.269 ----- -0.007 -0.056 0.058 RESID 80 (H): -0.354 0.295 ----- -4.205 -2.182 -0.110 RESID 81 (V): 10.022 -0.244 ----- 0.928 -0.548 0.828 RESID 82 (G): 0.513 ----- ----- -2.300 ----- 0.404 RESID 83 (D): 0.664 0.032 ----- -1.544 -1.570 0.005 RESID 84 (L): 1.289 -0.161 ----- -0.485 -0.086 0.246 RESID 85 (G): 0.809 ----- ----- -0.906 ----- 0.510 RESID 86 (N): -1.096 0.128 ----- -2.299 0.856 0.069 RESID 87 (V): 2.370 0.373 ----- -2.530 0.894 0.130 RESID 88 (T): 3.796 0.088 ----- -1.912 0.465 0.672 RESID 89 (A): 0.785 -0.064 ----- -0.975 0.734 -0.463 RESID 90 (D): -0.108 0.039 ----- -2.172 -2.460 -0.082 RESID 91 (K): 2.742 0.080 ----- -0.280 -0.128 0.333 RESID 92 (D): 3.409 0.038 ----- -0.871 -3.892 0.574 RESID 93 (G): -1.523 ----- ----- -0.227 ----- 0.127 RESID 94 (V): 5.643 0.532 ----- -0.316 3.018 -0.713 RESID 95 (A): 4.378 -0.008 ----- -0.835 0.073 0.504 RESID 96 (D): -1.429 -0.205 ----- -1.625 -3.591 -0.242 RESID 97 (V): -0.519 0.383 ----- -2.722 1.027 -0.987 RESID 98 (S): 2.845 0.381 ----- -2.103 0.935 -0.143 RESID 99 (I): 1.123 -0.501 ----- 2.642 -0.163 1.078 RESID 100 (E): -1.421 0.266 ----- -0.881 -0.925 -0.242 RESID 101 (D): -1.512 0.072 ----- -1.571 -2.195 -0.145 RESID 102 (S): 1.138 0.065 ----- 0.426 0.260 0.371 RESID 103 (V): -3.494 0.251 ----- -0.261 0.475 -0.017 RESID 104 (I): 0.663 0.488 ----- 0.520 0.412 -0.557 RESID 105 (S): 0.381 0.106 ----- -0.176 0.682 0.280 RESID 106 (L): 0.055 0.373 ----- -1.476 0.919 -0.449 RESID 107 (S): -0.638 0.182 ----- -0.518 1.318 0.238 RESID 108 (G): -0.611 ----- ----- -0.371 ----- 0.275 RESID 109 (D): -4.123 0.288 ----- -4.185 -2.287 -0.316 RESID 110 (H): -0.332 0.225 ----- -2.171 -1.295 -0.222 RESID 111 (C): 1.809 0.187 ----- -1.069 -0.474 0.601 RESID 112 (I): 2.134 0.316 ----- -0.488 0.044 0.381 RESID 113 (I): 1.171 0.476 ----- -1.499 1.306 -0.070 RESID 114 (G): 1.477 ----- ----- -0.223 ----- -0.065 RESID 115 (R): 0.186 -0.031 ----- 0.425 1.016 -0.385 RESID 116 (T): 0.656 0.098 ----- -0.326 -0.618 -0.007 RESID 117 (L): 5.013 -0.490 ----- 0.067 0.516 0.289 RESID 118 (V): -2.945 0.128 ----- -2.087 0.863 0.059 RESID 119 (V): -0.707 0.322 ----- -1.667 0.631 0.248 RESID 120 (H): 1.041 0.407 ----- -3.592 -0.351 0.225 RESID 121 (E): 1.603 0.330 ----- -3.397 0.096 -0.499 RESID 122 (K): ----- ----- ----- -0.657 -0.263 ----- RESID 123 (A): 4.233 -0.305 ----- 0.463 -1.009 0.201 RESID 124 (D): -0.351 -0.165 ----- -1.164 -4.289 0.084 RESID 125 (D): ----- -0.107 ----- -1.248 -3.605 ----- RESID 126 (L): 1.268 -0.192 ----- -1.417 0.615 0.287 RESID 127 (G): 2.556 ----- ----- 0.910 ----- -0.051 RESID 128 (K): 2.674 0.416 ----- -1.427 1.929 -0.105 RESID 129 (G): 2.935 ----- ----- -0.907 ----- 0.144 RESID 130 (G): 0.007 ----- ----- -0.513 ----- -0.028 RESID 131 (N): 4.284 -0.272 ----- 1.480 -1.419 0.757 RESID 132 (E): -0.157 0.415 ----- -3.133 -0.074 -0.258 RESID 133 (E): 3.321 -0.212 ----- -0.238 -4.017 -0.200 RESID 134 (S): 6.414 -0.207 ----- -0.731 -0.822 0.137 RESID 135 (T): 2.186 -0.309 ----- 0.356 0.078 0.058 RESID 136 (K): 4.244 -0.169 ----- -0.319 -1.997 -0.132 RESID 137 (T): -0.077 -0.483 ----- 0.210 -1.067 0.077 RESID 138 (G): 0.065 ----- ----- -1.212 ----- 0.116 RESID 139 (N): -2.605 0.318 ----- -2.440 1.333 0.071 RESID 140 (A): 3.121 0.120 ----- -0.234 0.920 0.298 RESID 141 (G): 4.366 ----- ----- 1.208 ----- 0.695 RESID 142 (S): -3.513 -0.065 ----- 2.412 1.891 -0.583 RESID 143 (R): 2.025 0.154 ----- -1.082 0.624 0.312 RESID 144 (L): 3.418 -0.066 ----- -0.509 0.188 0.111 RESID 145 (A): 1.604 -0.145 ----- 0.149 0.467 0.218 RESID 146 (C): -2.638 -0.166 ----- 0.877 -1.155 0.033 RESID 147 (G): 0.703 ----- ----- 1.307 ----- 0.205 RESID 148 (V): ----- ----- ----- -0.778 0.975 ----- RESID 149 (I): 5.788 -0.641 ----- 3.640 1.822 0.252 RESID 150 (G): -3.063 ----- ----- -0.915 ----- -0.324 RESID 151 (I): -1.146 -0.017 ----- 2.441 3.448 0.309 RESID 152 (A): -0.596 0.019 ----- 0.171 -0.205 0.538 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 142 Average Difference: -0.926 +/- 2.680 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 153 Average Difference: -0.083 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.534 ppm Count: 150 Average Difference: 0.507 +/- 1.453 ppm DATA CS_STAT_INFO CB RMS: 1.490 ppm Count: 125 Average Difference: -0.050 +/- 1.495 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 142 Average Difference: -0.097 +/- 0.400 ppm