For BMRB entry 19876: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 125.447 -2.498 RESID 2 (D): HA 4.444 4.444 4.602 -0.158 RESID 2 (D): C 174.891 174.891 176.404 -1.513 RESID 2 (D): CA 53.622 53.622 54.497 -0.875 RESID 2 (D): CB 41.319 41.319 40.483 0.836 RESID 2 (D): H 8.386 8.386 8.579 -0.193 RESID 3 (E): N 119.296 119.296 121.613 -2.317 RESID 3 (E): HA 3.864 3.864 4.461 -0.597 RESID 3 (E): C 175.006 175.006 176.020 -1.014 RESID 3 (E): CA 58.073 58.073 54.994 3.079 RESID 3 (E): CB 29.567 29.567 27.898 1.669 RESID 3 (E): H 8.601 8.601 8.233 0.368 RESID 4 (Y): N 118.038 118.038 120.041 -2.003 RESID 4 (Y): HA 4.453 4.453 4.310 0.143 RESID 4 (Y): C 174.761 174.761 175.923 -1.162 RESID 4 (Y): CA 57.574 57.574 60.106 -2.532 RESID 4 (Y): CB 38.995 38.995 39.010 -0.015 RESID 4 (Y): H 8.049 8.049 7.548 0.501 RESID 5 (S): N 118.519 118.519 114.838 3.681 RESID 5 (S): HA 4.444 4.444 4.606 -0.162 RESID 5 (S): C 171.907 171.907 172.062 -0.155 RESID 5 (S): CA 57.173 57.173 56.087 1.086 RESID 5 (S): CB 62.104 62.104 63.427 -1.323 RESID 5 (S): H 7.759 7.759 8.111 -0.352 RESID 6 (P): HA 4.444 4.444 4.570 -0.126 RESID 6 (P): CA 63.597 63.597 62.394 1.203 RESID 6 (P): CB 32.048 32.048 32.334 -0.286 RESID 8 (R): HA 3.788 3.788 4.010 -0.222 RESID 8 (R): CA 59.500 59.500 60.592 -1.092 RESID 8 (R): CB 29.581 29.581 29.455 0.126 RESID 9 (H): N 118.064 118.064 116.913 1.151 RESID 9 (H): HA 4.282 4.282 4.307 -0.025 RESID 9 (H): C 176.264 176.264 177.330 -1.066 RESID 9 (H): CA 59.043 59.043 59.819 -0.776 RESID 9 (H): CB 30.389 30.389 29.584 0.805 RESID 9 (H): H 7.291 7.291 8.677 -1.386 RESID 10 (D): N 122.089 122.089 120.346 1.743 RESID 10 (D): HA 4.583 4.583 4.832 -0.249 RESID 10 (D): C 177.261 177.261 179.001 -1.740 RESID 10 (D): CA 57.872 57.872 57.843 0.030 RESID 10 (D): CB 40.569 40.569 40.832 -0.263 RESID 10 (D): H 8.221 8.221 8.663 -0.442 RESID 11 (V): N 119.318 119.318 121.998 -2.680 RESID 11 (V): HA 3.487 3.487 4.198 -0.711 RESID 11 (V): C 175.661 175.661 178.071 -2.410 RESID 11 (V): CA 66.879 66.879 66.745 0.134 RESID 11 (V): CB 31.426 31.426 31.323 0.103 RESID 11 (V): H 8.850 8.850 8.576 0.274 RESID 12 (A): N 121.749 121.749 121.798 -0.049 RESID 12 (A): HA 3.769 3.769 3.504 0.265 RESID 12 (A): C 179.484 179.484 179.391 0.093 RESID 12 (A): CA 55.268 55.268 55.394 -0.126 RESID 12 (A): CB 17.742 17.742 18.177 -0.435 RESID 12 (A): H 7.676 7.676 8.730 -1.054 RESID 13 (Q): N 119.544 119.544 118.931 0.613 RESID 13 (Q): HA 4.007 4.007 3.999 0.008 RESID 13 (Q): C 176.075 176.075 178.406 -2.331 RESID 13 (Q): CA 58.232 58.232 58.900 -0.668 RESID 13 (Q): CB 27.750 27.750 28.474 -0.724 RESID 13 (Q): H 8.151 8.151 8.528 -0.377 RESID 14 (L): N 121.127 121.127 120.834 0.293 RESID 14 (L): HA 3.556 3.556 4.136 -0.580 RESID 14 (L): C 176.935 176.935 178.011 -1.076 RESID 14 (L): CA 57.724 57.724 58.594 -0.870 RESID 14 (L): CB 41.687 41.687 41.533 0.154 RESID 14 (L): H 7.889 7.889 8.688 -0.799 RESID 15 (K): N 120.458 120.458 118.722 1.736 RESID 15 (K): HA 2.662 2.662 1.959 0.703 RESID 15 (K): C 176.022 176.022 178.349 -2.327 RESID 15 (K): CA 60.038 60.038 58.026 2.011 RESID 15 (K): CB 32.211 32.211 30.420 1.791 RESID 15 (K): H 8.174 8.174 7.431 0.743 RESID 16 (F): N 119.257 119.257 120.143 -0.886 RESID 16 (F): HA 4.187 4.187 4.285 -0.098 RESID 16 (F): C 177.917 177.917 178.346 -0.429 RESID 16 (F): CA 60.330 60.330 60.393 -0.063 RESID 16 (F): CB 38.494 38.494 37.904 0.590 RESID 16 (F): H 7.855 7.855 7.978 -0.123 RESID 17 (L): N 121.489 121.489 119.653 1.836 RESID 17 (L): HA 3.598 3.598 3.884 -0.286 RESID 17 (L): C 177.988 177.988 179.191 -1.203 RESID 17 (L): CA 57.962 57.962 58.413 -0.451 RESID 17 (L): CB 41.698 41.698 41.569 0.129 RESID 17 (L): H 8.560 8.560 9.042 -0.482 RESID 18 (C): N 116.216 116.216 117.892 -1.676 RESID 18 (C): HA 4.235 4.235 4.323 -0.088 RESID 18 (C): C 176.987 176.987 177.220 -0.233 RESID 18 (C): CA 65.574 65.574 62.900 2.674 RESID 18 (C): CB 27.304 27.304 26.389 0.915 RESID 18 (C): H 8.194 8.194 8.147 0.047 RESID 19 (E): N 123.947 123.947 121.498 2.449 RESID 19 (E): HA 3.885 3.885 4.452 -0.567 RESID 19 (E): C 176.436 176.436 178.778 -2.342 RESID 19 (E): CA 59.886 59.886 59.909 -0.023 RESID 19 (E): CB 29.281 29.281 29.102 0.179 RESID 19 (E): H 8.842 8.842 8.976 -0.134 RESID 20 (S): N 116.500 116.500 117.141 -0.641 RESID 20 (S): HA 4.056 4.056 4.302 -0.246 RESID 20 (S): C 174.835 174.835 176.717 -1.882 RESID 20 (S): CA 61.729 61.729 61.591 0.138 RESID 20 (S): CB 62.360 62.360 62.702 -0.342 RESID 20 (S): H 8.198 8.198 8.769 -0.571 RESID 21 (L): N 121.186 121.186 123.572 -2.386 RESID 21 (L): HA 3.911 3.911 4.071 -0.160 RESID 21 (L): C 175.905 175.905 177.949 -2.044 RESID 21 (L): CA 57.953 57.953 58.467 -0.514 RESID 21 (L): CB 41.609 41.609 42.053 -0.444 RESID 21 (L): H 7.970 7.970 8.139 -0.169 RESID 22 (Y): N 119.690 119.690 120.630 -0.940 RESID 22 (Y): HA 4.318 4.318 4.408 -0.090 RESID 22 (Y): C 175.453 175.453 177.903 -2.450 RESID 22 (Y): CA 62.240 62.240 60.457 1.783 RESID 22 (Y): CB 37.143 37.143 37.904 -0.761 RESID 22 (Y): H 7.473 7.473 8.878 -1.405 RESID 23 (D): N 118.291 118.291 118.581 -0.290 RESID 23 (D): HA 4.047 4.047 4.166 -0.119 RESID 23 (D): C 178.796 178.796 178.563 0.233 RESID 23 (D): CA 57.284 57.284 57.922 -0.638 RESID 23 (D): CB 39.883 39.883 40.823 -0.940 RESID 23 (D): H 8.249 8.249 8.124 0.125 RESID 24 (E): N 120.605 120.605 119.536 1.069 RESID 24 (E): HA 3.931 3.931 3.914 0.017 RESID 24 (E): C 178.457 178.457 179.184 -0.727 RESID 24 (E): CA 58.561 58.561 59.337 -0.776 RESID 24 (E): CB 28.922 28.922 29.494 -0.572 RESID 24 (E): H 8.347 8.347 8.722 -0.375 RESID 25 (G): N 111.777 111.777 108.557 3.220 RESID 25 (G): C 173.906 173.906 176.683 -2.777 RESID 25 (G): CA 47.468 47.468 47.468 0.000 RESID 25 (G): H 8.701 8.701 8.962 -0.261 RESID 26 (I): N 122.263 122.263 123.711 -1.448 RESID 26 (I): HA 3.757 3.757 3.714 0.043 RESID 26 (I): C 178.116 178.116 178.244 -0.128 RESID 26 (I): CA 62.231 62.231 63.823 -1.592 RESID 26 (I): CB 35.688 35.688 36.727 -1.039 RESID 26 (I): H 8.717 8.717 8.683 0.034 RESID 27 (A): N 122.092 122.092 121.715 0.377 RESID 27 (A): HA 3.960 3.960 3.914 0.046 RESID 27 (A): C 178.428 178.428 180.124 -1.696 RESID 27 (A): CA 54.493 54.493 55.598 -1.105 RESID 27 (A): CB 18.050 18.050 18.246 -0.196 RESID 27 (A): H 7.672 7.672 8.633 -0.961 RESID 28 (T): N 115.031 115.031 115.734 -0.703 RESID 28 (T): HA 3.734 3.734 4.100 -0.366 RESID 28 (T): C 174.403 174.403 176.126 -1.723 RESID 28 (T): CA 65.750 65.750 66.365 -0.615 RESID 28 (T): CB 68.530 68.530 69.128 -0.598 RESID 28 (T): H 7.554 7.554 7.864 -0.310 RESID 29 (L): N 121.356 121.356 119.738 1.618 RESID 29 (L): HA 3.810 3.810 4.130 -0.320 RESID 29 (L): C 176.694 176.694 179.145 -2.451 RESID 29 (L): CA 56.494 56.494 57.488 -0.994 RESID 29 (L): CB 42.179 42.179 41.381 0.798 RESID 29 (L): H 7.580 7.580 8.733 -1.153 RESID 30 (G): CA 44.903 44.903 45.485 -0.582 RESID 31 (D): N 119.983 119.983 121.470 -1.487 RESID 31 (D): HA 4.563 4.563 4.663 -0.100 RESID 31 (D): C 175.609 175.609 174.981 0.628 RESID 31 (D): CA 53.883 53.883 52.025 1.858 RESID 31 (D): CB 41.558 41.558 40.372 1.186 RESID 31 (D): H 8.017 8.017 7.781 0.236 RESID 32 (S): N 118.027 118.027 120.403 -2.376 RESID 32 (S): HA 4.191 4.191 4.380 -0.189 RESID 32 (S): C 178.747 178.747 175.676 3.071 RESID 32 (S): CA 59.247 59.247 58.205 1.042 RESID 32 (S): CB 63.224 63.224 63.133 0.091 RESID 32 (S): H 8.284 8.284 7.859 0.425 RESID 33 (H): HA 4.345 4.345 4.279 0.066 RESID 33 (H): CA 57.029 57.029 59.152 -2.123 RESID 33 (H): CB 29.559 29.559 29.849 -0.290 RESID 34 (H): N 117.885 117.885 114.922 2.963 RESID 34 (H): HA 4.484 4.484 4.736 -0.252 RESID 34 (H): CA 55.947 55.947 56.295 -0.348 RESID 34 (H): CB 29.767 29.767 30.416 -0.649 RESID 34 (H): H 7.896 7.896 7.635 0.261 RESID 35 (G): N 108.681 108.681 108.943 -0.262 RESID 35 (G): C 172.466 172.466 173.363 -0.897 RESID 35 (G): CA 45.299 45.299 46.258 -0.959 RESID 35 (G): H 7.864 7.864 8.539 -0.675 RESID 36 (W): N 120.973 120.973 119.651 1.322 RESID 36 (W): HA 4.494 4.494 4.872 -0.378 RESID 36 (W): C 174.594 174.594 175.165 -0.571 RESID 36 (W): CA 57.866 57.866 57.973 -0.107 RESID 36 (W): CB 29.587 29.587 31.142 -1.555 RESID 36 (W): H 7.809 7.809 8.018 -0.209 RESID 37 (V): N 122.778 122.778 114.598 8.180 RESID 37 (V): HA 3.787 3.787 4.302 -0.515 RESID 37 (V): C 173.396 173.396 174.590 -1.194 RESID 37 (V): CA 61.284 61.284 60.793 0.491 RESID 37 (V): CB 33.534 33.534 33.298 0.236 RESID 37 (V): H 7.712 7.712 7.832 -0.120 RESID 38 (N): N 121.869 121.869 119.222 2.647 RESID 38 (N): HA 4.235 4.235 5.201 -0.966 RESID 38 (N): C 172.186 172.186 173.666 -1.480 RESID 38 (N): CA 54.070 54.070 51.965 2.105 RESID 38 (N): CB 40.629 40.629 42.401 -1.772 RESID 38 (N): H 7.768 7.768 9.121 -1.353 RESID 39 (D): N 123.332 123.332 124.791 -1.459 RESID 39 (D): HA 4.859 4.859 4.848 0.011 RESID 39 (D): C 173.301 173.301 175.834 -2.533 RESID 39 (D): CA 49.860 49.860 52.381 -2.521 RESID 39 (D): CB 41.708 41.708 42.210 -0.502 RESID 39 (D): H 8.300 8.300 9.011 -0.711 RESID 40 (P): HA 4.156 4.156 4.435 -0.279 RESID 40 (P): CA 63.934 63.934 64.296 -0.362 RESID 40 (P): CB 32.892 32.892 31.855 1.037 RESID 41 (T): N 107.824 107.824 109.863 -2.039 RESID 41 (T): HA 4.191 4.191 4.306 -0.115 RESID 41 (T): C 173.405 173.405 174.846 -1.441 RESID 41 (T): CA 61.283 61.283 62.373 -1.090 RESID 41 (T): CB 69.351 69.351 69.122 0.229 RESID 41 (T): H 7.923 7.923 7.807 0.116 RESID 42 (S): N 118.745 118.745 117.568 1.177 RESID 42 (S): HA 4.187 4.187 4.211 -0.024 RESID 42 (S): C 172.750 172.750 175.695 -2.945 RESID 42 (S): CA 58.320 58.320 58.431 -0.111 RESID 42 (S): CB 64.569 64.569 64.205 0.364 RESID 42 (S): H 7.705 7.705 7.788 -0.083 RESID 43 (A): N 124.591 124.591 127.409 -2.818 RESID 43 (A): HA 3.960 3.960 3.962 -0.002 RESID 43 (A): C 178.795 178.795 179.187 -0.392 RESID 43 (A): CA 55.136 55.136 55.017 0.119 RESID 43 (A): CB 18.144 18.144 18.437 -0.293 RESID 43 (A): H 8.540 8.540 8.763 -0.223 RESID 44 (V): N 115.734 115.734 115.387 0.347 RESID 44 (V): HA 3.719 3.719 3.475 0.244 RESID 44 (V): C 176.057 176.057 177.604 -1.547 RESID 44 (V): CA 64.702 64.702 65.731 -1.029 RESID 44 (V): CB 31.735 31.735 31.109 0.626 RESID 44 (V): H 7.836 7.836 8.001 -0.165 RESID 45 (N): N 123.038 123.038 118.922 4.116 RESID 45 (N): HA 4.044 4.044 4.014 0.030 RESID 45 (N): C 176.022 176.022 177.847 -1.825 RESID 45 (N): CA 56.835 56.835 56.114 0.721 RESID 45 (N): CB 37.721 37.721 38.437 -0.716 RESID 45 (N): H 7.709 7.709 7.427 0.282 RESID 46 (L): N 122.005 122.005 120.828 1.177 RESID 46 (L): HA 3.926 3.926 3.822 0.104 RESID 46 (L): C 178.192 178.192 178.974 -0.782 RESID 46 (L): CA 58.043 58.043 58.412 -0.369 RESID 46 (L): CB 40.830 40.830 41.541 -0.711 RESID 46 (L): H 8.239 8.239 8.714 -0.475 RESID 47 (Q): N 119.394 119.394 119.018 0.376 RESID 47 (Q): HA 3.971 3.971 3.894 0.077 RESID 47 (Q): C 177.762 177.762 178.669 -0.907 RESID 47 (Q): CA 58.691 58.691 59.430 -0.739 RESID 47 (Q): CB 28.127 28.127 28.710 -0.583 RESID 47 (Q): H 7.825 7.825 8.417 -0.592 RESID 48 (L): N 122.808 122.808 119.734 3.074 RESID 48 (L): HA 3.743 3.743 3.767 -0.024 RESID 48 (L): C 177.366 177.366 178.826 -1.460 RESID 48 (L): CA 58.274 58.274 58.811 -0.537 RESID 48 (L): CB 41.459 41.459 41.106 0.353 RESID 48 (L): H 7.625 7.625 8.654 -1.029 RESID 49 (N): N 117.784 117.784 118.320 -0.536 RESID 49 (N): HA 4.286 4.286 4.342 -0.056 RESID 49 (N): C 176.893 176.893 177.329 -0.436 RESID 49 (N): CA 56.136 56.136 57.492 -1.356 RESID 49 (N): CB 37.610 37.610 38.412 -0.802 RESID 49 (N): H 7.797 7.797 8.455 -0.658 RESID 50 (D): N 120.887 120.887 121.085 -0.198 RESID 50 (D): HA 4.304 4.304 4.481 -0.177 RESID 50 (D): C 177.452 177.452 178.459 -1.007 RESID 50 (D): CA 57.387 57.387 57.195 0.192 RESID 50 (D): CB 40.590 40.590 41.154 -0.564 RESID 50 (D): H 7.868 7.868 8.298 -0.430 RESID 51 (L): N 123.117 123.117 120.917 2.200 RESID 51 (L): HA 4.158 4.158 3.795 0.363 RESID 51 (L): C 177.345 177.345 179.160 -1.815 RESID 51 (L): CA 57.964 57.964 59.275 -1.311 RESID 51 (L): CB 41.001 41.001 42.028 -1.027 RESID 51 (L): H 7.627 7.627 8.539 -0.912 RESID 52 (I): N 120.007 120.007 118.394 1.613 RESID 52 (I): HA 3.367 3.367 3.561 -0.194 RESID 52 (I): C 176.246 176.246 178.289 -2.043 RESID 52 (I): CA 67.020 67.020 65.906 1.114 RESID 52 (I): CB 38.182 38.182 37.642 0.540 RESID 52 (I): H 8.309 8.309 8.747 -0.438 RESID 53 (E): N 117.619 117.619 118.427 -0.808 RESID 53 (E): HA 3.931 3.931 4.067 -0.136 RESID 53 (E): C 178.193 178.193 179.007 -0.814 RESID 53 (E): CA 59.453 59.453 59.619 -0.166 RESID 53 (E): CB 29.348 29.348 29.666 -0.318 RESID 53 (E): H 7.965 7.965 7.647 0.318 RESID 54 (H): N 120.335 120.335 121.022 -0.687 RESID 54 (H): HA 4.312 4.312 4.399 -0.087 RESID 54 (H): C 177.331 177.331 178.278 -0.947 RESID 54 (H): CA 59.562 59.562 59.585 -0.023 RESID 54 (H): CB 30.197 30.197 29.796 0.401 RESID 54 (H): H 8.117 8.117 8.801 -0.684 RESID 55 (I): N 120.694 120.694 119.044 1.650 RESID 55 (I): HA 3.439 3.439 3.985 -0.546 RESID 55 (I): C 176.281 176.281 177.517 -1.236 RESID 55 (I): CA 65.951 65.951 64.660 1.291 RESID 55 (I): CB 37.029 37.029 37.757 -0.728 RESID 55 (I): H 8.655 8.655 8.821 -0.166 RESID 56 (A): N 123.896 123.896 124.424 -0.528 RESID 56 (A): HA 3.761 3.761 3.941 -0.180 RESID 56 (A): C 179.581 179.581 179.427 0.154 RESID 56 (A): CA 55.612 55.612 55.673 -0.061 RESID 56 (A): CB 17.649 17.649 18.141 -0.492 RESID 56 (A): H 9.063 9.063 8.321 0.742 RESID 57 (S): N 114.014 114.014 114.701 -0.687 RESID 57 (S): HA 4.165 4.165 4.202 -0.037 RESID 57 (S): C 175.540 175.540 176.609 -1.069 RESID 57 (S): CA 61.491 61.491 61.318 0.173 RESID 57 (S): CB 62.640 62.640 63.121 -0.481 RESID 57 (S): H 7.918 7.918 8.659 -0.741 RESID 58 (F): N 125.013 125.013 124.512 0.501 RESID 58 (F): HA 4.018 4.018 4.400 -0.382 RESID 58 (F): C 177.343 177.343 177.014 0.329 RESID 58 (F): CA 61.676 61.676 60.620 1.056 RESID 58 (F): CB 39.184 39.184 39.082 0.102 RESID 58 (F): H 8.024 8.024 7.702 0.322 RESID 59 (V): N 120.373 120.373 120.182 0.191 RESID 59 (V): HA 3.657 3.657 3.255 0.402 RESID 59 (V): C 175.403 175.403 177.825 -2.422 RESID 59 (V): CA 66.102 66.102 67.270 -1.168 RESID 59 (V): CB 31.438 31.438 31.564 -0.127 RESID 59 (V): H 9.263 9.263 8.912 0.351 RESID 60 (M): N 120.360 120.360 118.765 1.595 RESID 60 (M): HA 4.002 4.002 3.929 0.073 RESID 60 (M): C 177.417 177.417 178.689 -1.272 RESID 60 (M): CA 59.396 59.396 59.694 -0.298 RESID 60 (M): CB 31.986 31.986 32.550 -0.564 RESID 60 (M): H 7.826 7.826 8.338 -0.512 RESID 61 (S): N 113.289 113.289 115.743 -2.454 RESID 61 (S): HA 4.035 4.035 4.101 -0.066 RESID 61 (S): CA 61.619 61.619 61.348 0.271 RESID 61 (S): CB 62.600 62.600 63.194 -0.594 RESID 61 (S): H 7.230 7.230 8.219 -0.989 RESID 62 (F): N 126.395 126.395 123.864 2.531 RESID 62 (F): HA 3.641 3.641 4.266 -0.625 RESID 62 (F): CA 61.944 61.944 61.444 0.500 RESID 62 (F): CB 40.462 40.462 38.961 1.501 RESID 62 (F): H 8.681 8.681 8.644 0.037 RESID 63 (K): N 116.676 116.676 116.871 -0.195 RESID 63 (K): HA 4.032 4.032 4.323 -0.291 RESID 63 (K): C 177.262 177.262 178.573 -1.311 RESID 63 (K): CA 58.688 58.688 58.480 0.207 RESID 63 (K): CB 32.849 32.849 32.150 0.699 RESID 63 (K): H 8.585 8.585 8.461 0.124 RESID 64 (I): N 117.020 117.020 119.231 -2.211 RESID 64 (I): HA 3.523 3.523 3.766 -0.243 RESID 64 (I): C 176.151 176.151 177.727 -1.576 RESID 64 (I): CA 62.993 62.993 63.967 -0.974 RESID 64 (I): CB 38.177 38.177 37.982 0.195 RESID 64 (I): H 6.751 6.751 7.897 -1.146 RESID 65 (K): N 120.165 120.165 116.807 3.358 RESID 65 (K): HA 3.439 3.439 4.140 -0.701 RESID 65 (K): C 175.133 175.133 175.984 -0.851 RESID 65 (K): CA 58.955 58.955 57.542 1.413 RESID 65 (K): CB 32.957 32.957 33.061 -0.104 RESID 65 (K): H 7.058 7.058 7.626 -0.568 RESID 66 (Y): N 115.421 115.421 118.379 -2.958 RESID 66 (Y): HA 4.888 4.888 4.655 0.233 RESID 66 (Y): C 173.061 173.061 172.422 0.639 RESID 66 (Y): CA 54.529 54.529 55.684 -1.155 RESID 66 (Y): CB 36.669 36.669 41.229 -4.560 RESID 66 (Y): H 7.784 7.784 7.333 0.451 RESID 67 (P): HA 4.357 4.357 4.658 -0.301 RESID 67 (P): CA 64.510 64.510 63.934 0.576 RESID 67 (P): CB 31.905 31.905 32.475 -0.570 RESID 68 (D): N 117.110 117.110 119.278 -2.168 RESID 68 (D): HA 4.727 4.727 4.264 0.463 RESID 68 (D): C 175.024 175.024 176.494 -1.470 RESID 68 (D): CA 54.743 54.743 55.706 -0.963 RESID 68 (D): CB 40.494 40.494 40.561 -0.067 RESID 68 (D): H 8.548 8.548 7.643 0.905 RESID 69 (D): N 122.994 122.994 116.273 6.721 RESID 69 (D): HA 4.991 4.991 4.517 0.474 RESID 69 (D): C 174.782 174.782 177.863 -3.081 RESID 69 (D): CA 54.315 54.315 54.278 0.037 RESID 69 (D): CB 40.163 40.163 40.257 -0.094 RESID 69 (D): H 7.545 7.545 7.993 -0.448 RESID 70 (G): N 107.712 107.712 108.527 -0.815 RESID 70 (G): C 173.987 173.987 175.462 -1.475 RESID 70 (G): CA 47.332 47.332 47.865 -0.533 RESID 70 (G): H 7.879 7.879 7.900 -0.021 RESID 71 (D): N 119.785 119.785 121.518 -1.733 RESID 71 (D): HA 4.195 4.195 4.652 -0.457 RESID 71 (D): C 177.114 177.114 178.438 -1.324 RESID 71 (D): CA 57.052 57.052 56.023 1.029 RESID 71 (D): CB 39.345 39.345 39.904 -0.559 RESID 71 (D): H 8.447 8.447 8.209 0.238 RESID 72 (L): N 119.776 119.776 121.890 -2.114 RESID 72 (L): HA 3.867 3.867 4.018 -0.151 RESID 72 (L): C 176.531 176.531 178.140 -1.609 RESID 72 (L): CA 57.452 57.452 57.445 0.007 RESID 72 (L): CB 41.735 41.735 41.464 0.271 RESID 72 (L): H 7.562 7.562 7.756 -0.194 RESID 73 (S): N 113.964 113.964 115.970 -2.006 RESID 73 (S): HA 3.605 3.605 4.008 -0.403 RESID 73 (S): C 174.610 174.610 176.481 -1.871 RESID 73 (S): CA 62.161 62.161 61.799 0.362 RESID 73 (S): CB 62.158 62.158 62.399 -0.241 RESID 73 (S): H 8.050 8.050 8.688 -0.638 RESID 74 (E): N 119.742 119.742 122.901 -3.159 RESID 74 (E): HA 4.071 4.071 4.311 -0.240 RESID 74 (E): C 178.089 178.089 178.717 -0.628 RESID 74 (E): CA 59.102 59.102 59.136 -0.034 RESID 74 (E): CB 29.213 29.213 29.307 -0.094 RESID 74 (E): H 8.623 8.623 8.439 0.184 RESID 75 (L): N 122.325 122.325 122.418 -0.093 RESID 75 (L): HA 4.243 4.243 4.246 -0.003 RESID 75 (L): C 177.962 177.962 179.159 -1.197 RESID 75 (L): CA 57.380 57.380 57.171 0.209 RESID 75 (L): CB 41.404 41.404 41.078 0.326 RESID 75 (L): H 7.255 7.255 8.100 -0.845 RESID 76 (V): N 119.514 119.514 119.417 0.097 RESID 76 (V): HA 3.587 3.587 3.605 -0.018 RESID 76 (V): C 176.909 176.909 178.553 -1.644 RESID 76 (V): CA 67.260 67.260 67.316 -0.056 RESID 76 (V): CB 30.943 30.943 30.890 0.054 RESID 76 (V): H 8.235 8.235 8.548 -0.313 RESID 77 (E): N 118.692 118.692 119.999 -1.307 RESID 77 (E): HA 3.739 3.739 3.936 -0.197 RESID 77 (E): C 177.692 177.692 179.261 -1.569 RESID 77 (E): CA 61.007 61.007 60.240 0.767 RESID 77 (E): CB 29.157 29.157 29.267 -0.110 RESID 77 (E): H 8.204 8.204 8.896 -0.692 RESID 78 (E): N 121.945 121.945 120.252 1.693 RESID 78 (E): HA 4.028 4.028 4.043 -0.015 RESID 78 (E): C 176.559 176.559 179.096 -2.537 RESID 78 (E): CA 59.574 59.574 59.549 0.025 RESID 78 (E): CB 29.885 29.885 29.649 0.235 RESID 78 (E): H 8.058 8.058 8.637 -0.579 RESID 79 (Y): N 119.945 119.945 121.222 -1.277 RESID 79 (Y): HA 4.400 4.400 4.301 0.099 RESID 79 (Y): C 178.365 178.365 178.240 0.125 RESID 79 (Y): CA 60.101 60.101 60.423 -0.322 RESID 79 (Y): CB 38.638 38.638 38.351 0.287 RESID 79 (Y): H 8.347 8.347 8.529 -0.182 RESID 80 (L): N 123.586 123.586 119.616 3.970 RESID 80 (L): HA 3.649 3.649 3.900 -0.251 RESID 80 (L): C 177.594 177.594 179.337 -1.743 RESID 80 (L): CA 58.679 58.679 58.215 0.464 RESID 80 (L): CB 40.642 40.642 41.064 -0.422 RESID 80 (L): H 9.113 9.113 8.764 0.349 RESID 81 (D): N 121.522 121.522 119.462 2.060 RESID 81 (D): HA 4.406 4.406 4.478 -0.072 RESID 81 (D): C 178.021 178.021 178.572 -0.551 RESID 81 (D): CA 57.689 57.689 58.411 -0.722 RESID 81 (D): CB 40.642 40.642 40.892 -0.249 RESID 81 (D): H 8.228 8.228 8.768 -0.540 RESID 82 (D): N 120.931 120.931 119.716 1.215 RESID 82 (D): HA 4.422 4.422 4.446 -0.024 RESID 82 (D): C 178.342 178.342 178.858 -0.516 RESID 82 (D): CA 57.907 57.907 57.838 0.069 RESID 82 (D): CB 40.833 40.833 40.840 -0.007 RESID 82 (D): H 9.139 9.139 8.600 0.539 RESID 83 (T): N 118.686 118.686 117.924 0.762 RESID 83 (T): HA 3.415 3.415 3.456 -0.041 RESID 83 (T): C 173.663 173.663 176.382 -2.719 RESID 83 (T): CA 67.258 67.258 66.967 0.291 RESID 83 (T): CB 68.017 68.017 69.104 -1.087 RESID 83 (T): H 8.394 8.394 8.796 -0.402 RESID 84 (Y): N 122.004 122.004 122.112 -0.108 RESID 84 (Y): HA 3.743 3.743 4.098 -0.355 RESID 84 (Y): C 177.983 177.983 177.561 0.422 RESID 84 (Y): CA 62.107 62.107 61.173 0.934 RESID 84 (Y): CB 38.451 38.451 37.906 0.545 RESID 84 (Y): H 8.561 8.561 8.826 -0.265 RESID 85 (T): N 116.249 116.249 115.869 0.380 RESID 85 (T): HA 3.409 3.409 3.297 0.112 RESID 85 (T): C 174.628 174.628 176.969 -2.341 RESID 85 (T): CA 66.483 66.483 66.096 0.387 RESID 85 (T): CB 68.604 68.604 68.466 0.138 RESID 85 (T): H 8.749 8.749 8.285 0.464 RESID 86 (L): N 121.835 121.835 123.157 -1.322 RESID 86 (L): HA 3.555 3.555 3.971 -0.416 RESID 86 (L): C 176.057 176.057 179.258 -3.201 RESID 86 (L): CA 58.006 58.006 57.449 0.557 RESID 86 (L): CB 41.773 41.773 40.456 1.317 RESID 86 (L): H 7.257 7.257 8.442 -1.185 RESID 87 (F): N 111.264 111.264 115.425 -4.161 RESID 87 (F): HA 3.977 3.977 4.227 -0.250 RESID 87 (F): C 174.687 174.687 177.450 -2.763 RESID 87 (F): CA 60.740 60.740 60.082 0.658 RESID 87 (F): CB 38.431 38.431 37.744 0.687 RESID 87 (F): H 7.168 7.168 7.922 -0.754 RESID 88 (S): N 112.848 112.848 112.665 0.183 RESID 88 (S): HA 4.207 4.207 4.326 -0.119 RESID 88 (S): C 172.760 172.760 174.486 -1.726 RESID 88 (S): CA 58.725 58.725 59.774 -1.049 RESID 88 (S): CB 63.342 63.342 63.560 -0.218 RESID 88 (S): H 7.290 7.290 7.530 -0.240 RESID 89 (S): N 116.554 116.554 116.475 0.079 RESID 89 (S): HA 4.347 4.347 4.601 -0.254 RESID 89 (S): C 172.251 172.251 173.987 -1.736 RESID 89 (S): CA 57.597 57.597 57.504 0.093 RESID 89 (S): CB 64.426 64.426 64.473 -0.047 RESID 89 (S): H 7.064 7.064 7.699 -0.635 RESID 90 (Y): N 122.348 122.348 124.184 -1.836 RESID 90 (Y): HA 4.343 4.343 4.539 -0.196 RESID 90 (Y): C 175.043 175.043 176.535 -1.492 RESID 90 (Y): CA 58.972 58.972 61.266 -2.294 RESID 90 (Y): CB 37.626 37.626 39.260 -1.634 RESID 90 (Y): H 8.446 8.446 8.809 -0.363 RESID 91 (G): N 111.349 111.349 103.210 8.139 RESID 91 (G): C 170.874 170.874 173.386 -2.512 RESID 91 (G): CA 44.734 44.734 43.353 1.381 RESID 91 (G): H 7.820 7.820 8.047 -0.227 RESID 92 (I): N 121.703 121.703 120.945 0.758 RESID 92 (I): HA 3.878 3.878 3.855 0.023 RESID 92 (I): C 173.956 173.956 175.904 -1.948 RESID 92 (I): CA 60.127 60.127 60.143 -0.016 RESID 92 (I): CB 38.442 38.442 37.484 0.958 RESID 92 (I): H 8.032 8.032 8.280 -0.248 RESID 93 (N): N 125.791 125.791 127.238 -1.447 RESID 93 (N): HA 4.914 4.914 4.780 0.134 RESID 93 (N): C 173.468 173.468 175.696 -2.228 RESID 93 (N): CA 51.442 51.442 52.539 -1.097 RESID 93 (N): CB 40.147 40.147 39.362 0.784 RESID 93 (N): H 8.423 8.423 8.612 -0.189 RESID 94 (D): N 122.019 122.019 127.181 -5.162 RESID 94 (D): HA 4.491 4.491 4.390 0.101 RESID 94 (D): CA 59.118 59.118 59.009 0.109 RESID 94 (D): CB 39.288 39.288 38.798 0.490 RESID 94 (D): H 8.710 8.710 8.940 -0.230 RESID 95 (P): HA 4.154 4.154 4.294 -0.140 RESID 95 (P): CA 66.554 66.554 66.218 0.336 RESID 95 (P): CB 30.749 30.749 31.234 -0.485 RESID 96 (E): N 117.965 117.965 118.203 -0.238 RESID 96 (E): HA 3.861 3.861 3.999 -0.138 RESID 96 (E): C 177.730 177.730 179.176 -1.446 RESID 96 (E): CA 59.882 59.882 59.383 0.499 RESID 96 (E): CB 28.838 28.838 28.879 -0.041 RESID 96 (E): H 7.954 7.954 8.418 -0.464 RESID 97 (L): N 124.427 124.427 122.185 2.242 RESID 97 (L): HA 4.109 4.109 3.914 0.195 RESID 97 (L): C 177.211 177.211 179.015 -1.804 RESID 97 (L): CA 58.051 58.051 58.377 -0.326 RESID 97 (L): CB 41.771 41.771 41.736 0.035 RESID 97 (L): H 7.825 7.825 8.608 -0.783 RESID 98 (Q): N 117.195 117.195 116.883 0.312 RESID 98 (Q): HA 3.990 3.990 4.030 -0.040 RESID 98 (Q): C 177.762 177.762 178.749 -0.987 RESID 98 (Q): CA 58.623 58.623 58.557 0.066 RESID 98 (Q): CB 28.001 28.001 27.886 0.115 RESID 98 (Q): H 8.481 8.481 8.837 -0.356 RESID 99 (R): N 119.687 119.687 121.253 -1.566 RESID 99 (R): HA 3.922 3.922 4.108 -0.186 RESID 99 (R): C 176.055 176.055 178.316 -2.261 RESID 99 (R): CA 59.613 59.613 59.129 0.484 RESID 99 (R): CB 30.322 30.322 30.052 0.270 RESID 99 (R): H 7.836 7.836 8.342 -0.506 RESID 100 (W): N 119.762 119.762 121.942 -2.180 RESID 100 (W): HA 4.229 4.229 4.650 -0.421 RESID 100 (W): C 176.004 176.004 178.846 -2.842 RESID 100 (W): CA 62.005 62.005 61.440 0.565 RESID 100 (W): CB 28.948 28.948 29.090 -0.141 RESID 100 (W): H 7.731 7.731 9.122 -1.391 RESID 101 (Q): N 115.464 115.464 117.414 -1.950 RESID 101 (Q): HA 3.485 3.485 3.687 -0.202 RESID 101 (Q): C 177.498 177.498 178.660 -1.162 RESID 101 (Q): CA 59.164 59.164 59.297 -0.133 RESID 101 (Q): CB 28.082 28.082 28.007 0.075 RESID 101 (Q): H 8.277 8.277 8.669 -0.392 RESID 102 (K): N 119.856 119.856 120.426 -0.570 RESID 102 (K): HA 3.912 3.912 3.853 0.059 RESID 102 (K): C 178.364 178.364 179.133 -0.769 RESID 102 (K): CA 59.179 59.179 59.768 -0.589 RESID 102 (K): CB 31.825 31.825 32.245 -0.420 RESID 102 (K): H 8.047 8.047 8.587 -0.540 RESID 103 (T): N 121.217 121.217 115.678 5.539 RESID 103 (T): HA 3.658 3.658 3.832 -0.174 RESID 103 (T): C 174.266 174.266 176.387 -2.121 RESID 103 (T): CA 66.206 66.206 66.592 -0.386 RESID 103 (T): CB 67.515 67.515 68.747 -1.232 RESID 103 (T): H 8.816 8.816 8.500 0.316 RESID 104 (K): N 122.265 122.265 120.962 1.303 RESID 104 (K): HA 3.051 3.051 3.403 -0.352 RESID 104 (K): C 176.952 176.952 178.662 -1.710 RESID 104 (K): CA 60.520 60.520 58.613 1.907 RESID 104 (K): CB 30.340 30.340 30.572 -0.232 RESID 104 (K): H 8.258 8.258 7.708 0.550 RESID 105 (E): N 118.912 118.912 119.600 -0.688 RESID 105 (E): HA 3.598 3.598 3.673 -0.075 RESID 105 (E): C 178.038 178.038 178.854 -0.816 RESID 105 (E): CA 59.518 59.518 59.130 0.388 RESID 105 (E): CB 29.032 29.032 28.650 0.382 RESID 105 (E): H 7.963 7.963 8.318 -0.355 RESID 106 (R): N 120.201 120.201 119.231 0.970 RESID 106 (R): HA 3.696 3.696 3.912 -0.216 RESID 106 (R): C 177.744 177.744 178.869 -1.125 RESID 106 (R): CA 59.994 59.994 58.984 1.010 RESID 106 (R): CB 30.788 30.788 29.960 0.828 RESID 106 (R): H 7.940 7.940 7.759 0.181 RESID 107 (L): N 120.982 120.982 120.322 0.660 RESID 107 (L): HA 3.745 3.745 3.614 0.131 RESID 107 (L): C 176.173 176.173 178.912 -2.739 RESID 107 (L): CA 57.437 57.437 58.656 -1.219 RESID 107 (L): CB 40.869 40.869 41.718 -0.849 RESID 107 (L): H 8.242 8.242 8.087 0.155 RESID 108 (F): N 117.793 117.793 117.958 -0.165 RESID 108 (F): HA 4.002 4.002 4.231 -0.229 RESID 108 (F): C 177.654 177.654 177.848 -0.194 RESID 108 (F): CA 61.189 61.189 61.700 -0.511 RESID 108 (F): CB 36.785 36.785 38.185 -1.400 RESID 108 (F): H 8.772 8.772 8.718 0.054 RESID 109 (R): N 121.726 121.726 118.741 2.985 RESID 109 (R): HA 4.006 4.006 3.939 0.067 RESID 109 (R): C 177.785 177.785 177.996 -0.211 RESID 109 (R): CA 59.342 59.342 58.859 0.483 RESID 109 (R): CB 29.798 29.798 29.661 0.137 RESID 109 (R): H 7.865 7.865 8.012 -0.147 RESID 110 (L): N 121.486 121.486 118.526 2.960 RESID 110 (L): HA 4.094 4.094 3.779 0.315 RESID 110 (L): C 178.537 178.537 178.861 -0.324 RESID 110 (L): CA 57.841 57.841 58.004 -0.163 RESID 110 (L): CB 40.821 40.821 41.771 -0.950 RESID 110 (L): H 7.338 7.338 7.487 -0.149 RESID 111 (F): N 115.883 115.883 117.281 -1.398 RESID 111 (F): HA 4.316 4.316 4.129 0.187 RESID 111 (F): C 175.369 175.369 178.279 -2.910 RESID 111 (F): CA 59.079 59.079 59.412 -0.333 RESID 111 (F): CB 38.511 38.511 37.676 0.835 RESID 111 (F): H 7.584 7.584 8.275 -0.691 RESID 112 (S): N 111.693 111.693 113.904 -2.211 RESID 112 (S): HA 4.329 4.329 4.366 -0.037 RESID 112 (S): C 173.353 173.353 175.239 -1.886 RESID 112 (S): CA 59.050 59.050 60.250 -1.200 RESID 112 (S): CB 63.841 63.841 63.301 0.540 RESID 112 (S): H 7.554 7.554 8.557 -1.003 RESID 113 (G): N 109.665 109.665 108.411 1.254 RESID 113 (G): C 173.407 173.407 174.233 -0.826 RESID 113 (G): CA 45.374 45.374 45.042 0.332 RESID 113 (G): H 7.781 7.781 7.539 0.242 RESID 114 (E): N 121.028 121.028 121.036 -0.008 RESID 114 (E): HA 4.002 4.002 4.075 -0.073 RESID 114 (E): C 175.971 175.971 176.954 -0.983 RESID 114 (E): CA 58.310 58.310 56.553 1.758 RESID 114 (E): CB 30.164 30.164 29.618 0.546 RESID 114 (E): H 8.414 8.414 8.116 0.298 RESID 115 (Y): N 118.828 118.828 114.154 4.674 RESID 115 (Y): HA 4.312 4.312 4.720 -0.408 RESID 115 (Y): C 175.248 175.248 178.225 -2.977 RESID 115 (Y): CA 59.734 59.734 58.504 1.230 RESID 115 (Y): CB 38.371 38.371 38.529 -0.158 RESID 115 (Y): H 7.939 7.939 7.196 0.743 RESID 116 (I): N 120.412 120.412 120.981 -0.569 RESID 116 (I): HA 3.743 3.743 3.631 0.112 RESID 116 (I): C 175.591 175.591 177.939 -2.348 RESID 116 (I): CA 62.136 62.136 64.160 -2.024 RESID 116 (I): CB 37.227 37.227 36.122 1.105 RESID 116 (I): H 7.892 7.892 7.830 0.062 RESID 117 (S): N 117.142 117.142 112.485 4.657 RESID 117 (S): HA 4.141 4.141 4.123 0.018 RESID 117 (S): C 174.795 174.795 176.248 -1.453 RESID 117 (S): CA 60.437 60.437 61.601 -1.164 RESID 117 (S): CB 62.987 62.987 62.126 0.862 RESID 117 (S): H 8.127 8.127 8.731 -0.604 RESID 118 (T): N 115.779 115.779 114.533 1.246 RESID 118 (T): HA 3.987 3.987 4.188 -0.201 RESID 118 (T): C 174.025 174.025 176.528 -2.503 RESID 118 (T): CA 64.026 64.026 64.111 -0.085 RESID 118 (T): CB 68.953 68.953 68.984 -0.031 RESID 118 (T): H 7.872 7.872 7.185 0.687 RESID 119 (L): N 122.845 122.845 123.929 -1.084 RESID 119 (L): HA 4.048 4.048 4.023 0.025 RESID 119 (L): C 176.246 176.246 177.654 -1.408 RESID 119 (L): CA 56.081 56.081 57.331 -1.250 RESID 119 (L): CB 42.205 42.205 42.538 -0.333 RESID 119 (L): H 7.679 7.679 8.247 -0.568 RESID 120 (M): N 117.447 117.447 115.336 2.111 RESID 120 (M): HA 4.243 4.243 4.501 -0.258 RESID 120 (M): C 174.594 174.594 175.908 -1.314 RESID 120 (M): CA 55.470 55.470 54.962 0.508 RESID 120 (M): CB 32.606 32.606 30.776 1.830 RESID 120 (M): H 7.812 7.812 8.329 -0.517 RESID 121 (K): N 121.578 121.578 121.986 -0.408 RESID 121 (K): HA 4.235 4.235 4.268 -0.033 RESID 121 (K): C 174.539 174.539 178.341 -3.802 RESID 121 (K): CA 56.481 56.481 58.919 -2.438 RESID 121 (K): CB 32.966 32.966 32.319 0.647 RESID 121 (K): H 7.790 7.790 7.767 0.023 N HA C CA CB H RESID 3 (E): -2.317 -0.597 -1.014 3.079 1.669 0.368 RESID 4 (Y): -2.003 0.143 -1.162 -2.532 -0.015 0.501 RESID 5 (S): 3.681 -0.162 -0.155 1.086 -1.323 -0.352 RESID 6 (P): ----- -0.126 ----- 1.203 -0.286 ----- RESID 8 (R): ----- -0.222 ----- -1.092 0.126 ----- RESID 9 (H): 1.151 -0.025 -1.066 -0.776 0.805 -1.386 RESID 10 (D): 1.743 -0.249 -1.740 0.030 -0.263 -0.442 RESID 11 (V): -2.680 -0.711 -2.410 0.134 0.103 0.274 RESID 12 (A): -0.049 0.265 0.093 -0.126 -0.435 -1.054 RESID 13 (Q): 0.613 0.008 -2.331 -0.668 -0.724 -0.377 RESID 14 (L): 0.293 -0.580 -1.076 -0.870 0.154 -0.799 RESID 15 (K): 1.736 0.703 -2.327 2.011 1.791 0.743 RESID 16 (F): -0.886 -0.098 -0.429 -0.063 0.590 -0.123 RESID 17 (L): 1.836 -0.286 -1.203 -0.451 0.129 -0.482 RESID 18 (C): -1.676 -0.088 -0.233 2.674 0.915 0.047 RESID 19 (E): 2.449 -0.567 -2.342 -0.023 0.179 -0.134 RESID 20 (S): -0.641 -0.246 -1.882 0.138 -0.342 -0.571 RESID 21 (L): -2.386 -0.160 -2.044 -0.514 -0.444 -0.169 RESID 22 (Y): -0.940 -0.090 -2.450 1.783 -0.761 -1.405 RESID 23 (D): -0.290 -0.119 0.233 -0.638 -0.940 0.125 RESID 24 (E): 1.069 0.017 -0.727 -0.776 -0.572 -0.375 RESID 25 (G): 3.220 ----- -2.777 0.000 ----- -0.261 RESID 26 (I): -1.448 0.043 -0.128 -1.592 -1.039 0.034 RESID 27 (A): 0.377 0.046 -1.696 -1.105 -0.196 -0.961 RESID 28 (T): -0.703 -0.366 -1.723 -0.615 -0.598 -0.310 RESID 29 (L): 1.618 -0.320 -2.451 -0.994 0.798 -1.153 RESID 30 (G): ----- ----- ----- -0.582 ----- ----- RESID 31 (D): -1.487 -0.100 0.628 1.858 1.186 0.236 RESID 32 (S): -2.376 -0.189 3.071 1.042 0.091 0.425 RESID 33 (H): ----- 0.066 ----- -2.123 -0.290 ----- RESID 34 (H): 2.963 -0.252 ----- -0.348 -0.649 0.261 RESID 35 (G): -0.262 ----- -0.897 -0.959 ----- -0.675 RESID 36 (W): 1.322 -0.378 -0.571 -0.107 -1.555 -0.209 RESID 37 (V): 8.180 -0.515 -1.194 0.491 0.236 -0.120 RESID 38 (N): 2.647 -0.966 -1.480 2.105 -1.772 -1.353 RESID 39 (D): -1.459 0.011 -2.533 -2.521 -0.502 -0.711 RESID 40 (P): ----- -0.279 ----- -0.362 1.037 ----- RESID 41 (T): -2.039 -0.115 -1.441 -1.090 0.229 0.116 RESID 42 (S): 1.177 -0.024 -2.945 -0.111 0.364 -0.083 RESID 43 (A): -2.818 -0.002 -0.392 0.119 -0.293 -0.223 RESID 44 (V): 0.347 0.244 -1.547 -1.029 0.626 -0.165 RESID 45 (N): 4.116 0.030 -1.825 0.721 -0.716 0.282 RESID 46 (L): 1.177 0.104 -0.782 -0.369 -0.711 -0.475 RESID 47 (Q): 0.376 0.077 -0.907 -0.739 -0.583 -0.592 RESID 48 (L): 3.074 -0.024 -1.460 -0.537 0.353 -1.029 RESID 49 (N): -0.536 -0.056 -0.436 -1.356 -0.802 -0.658 RESID 50 (D): -0.198 -0.177 -1.007 0.192 -0.564 -0.430 RESID 51 (L): 2.200 0.363 -1.815 -1.311 -1.027 -0.912 RESID 52 (I): 1.613 -0.194 -2.043 1.114 0.540 -0.438 RESID 53 (E): -0.808 -0.136 -0.814 -0.166 -0.318 0.318 RESID 54 (H): -0.687 -0.087 -0.947 -0.023 0.401 -0.684 RESID 55 (I): 1.650 -0.546 -1.236 1.291 -0.728 -0.166 RESID 56 (A): -0.528 -0.180 0.154 -0.061 -0.492 0.742 RESID 57 (S): -0.687 -0.037 -1.069 0.173 -0.481 -0.741 RESID 58 (F): 0.501 -0.382 0.329 1.056 0.102 0.322 RESID 59 (V): 0.191 0.402 -2.422 -1.168 -0.127 0.351 RESID 60 (M): 1.595 0.073 -1.272 -0.298 -0.564 -0.512 RESID 61 (S): -2.454 -0.066 ----- 0.271 -0.594 -0.989 RESID 62 (F): 2.531 -0.625 ----- 0.500 1.501 0.037 RESID 63 (K): -0.195 -0.291 -1.311 0.207 0.699 0.124 RESID 64 (I): -2.211 -0.243 -1.576 -0.974 0.195 -1.146 RESID 65 (K): 3.358 -0.701 -0.851 1.413 -0.104 -0.568 RESID 66 (Y): -2.958 0.233 0.639 -1.155 -4.560 0.451 RESID 67 (P): ----- -0.301 ----- 0.576 -0.570 ----- RESID 68 (D): -2.168 0.463 -1.470 -0.963 -0.067 0.905 RESID 69 (D): 6.721 0.474 -3.081 0.037 -0.094 -0.448 RESID 70 (G): -0.815 ----- -1.475 -0.533 ----- -0.021 RESID 71 (D): -1.733 -0.457 -1.324 1.029 -0.559 0.238 RESID 72 (L): -2.114 -0.151 -1.609 0.007 0.271 -0.194 RESID 73 (S): -2.006 -0.403 -1.871 0.362 -0.241 -0.638 RESID 74 (E): -3.159 -0.240 -0.628 -0.034 -0.094 0.184 RESID 75 (L): -0.093 -0.003 -1.197 0.209 0.326 -0.845 RESID 76 (V): 0.097 -0.018 -1.644 -0.056 0.054 -0.313 RESID 77 (E): -1.307 -0.197 -1.569 0.767 -0.110 -0.692 RESID 78 (E): 1.693 -0.015 -2.537 0.025 0.235 -0.579 RESID 79 (Y): -1.277 0.099 0.125 -0.322 0.287 -0.182 RESID 80 (L): 3.970 -0.251 -1.743 0.464 -0.422 0.349 RESID 81 (D): 2.060 -0.072 -0.551 -0.722 -0.249 -0.540 RESID 82 (D): 1.215 -0.024 -0.516 0.069 -0.007 0.539 RESID 83 (T): 0.762 -0.041 -2.719 0.291 -1.087 -0.402 RESID 84 (Y): -0.108 -0.355 0.422 0.934 0.545 -0.265 RESID 85 (T): 0.380 0.112 -2.341 0.387 0.138 0.464 RESID 86 (L): -1.322 -0.416 -3.201 0.557 1.317 -1.185 RESID 87 (F): -4.161 -0.250 -2.763 0.658 0.687 -0.754 RESID 88 (S): 0.183 -0.119 -1.726 -1.049 -0.218 -0.240 RESID 89 (S): 0.079 -0.254 -1.736 0.093 -0.047 -0.635 RESID 90 (Y): -1.836 -0.196 -1.492 -2.294 -1.634 -0.363 RESID 91 (G): 8.139 ----- -2.512 1.381 ----- -0.227 RESID 92 (I): 0.758 0.023 -1.948 -0.016 0.958 -0.248 RESID 93 (N): -1.447 0.134 -2.228 -1.097 0.784 -0.189 RESID 94 (D): -5.162 0.101 ----- 0.109 0.490 -0.230 RESID 95 (P): ----- -0.140 ----- 0.336 -0.485 ----- RESID 96 (E): -0.238 -0.138 -1.446 0.499 -0.041 -0.464 RESID 97 (L): 2.242 0.195 -1.804 -0.326 0.035 -0.783 RESID 98 (Q): 0.312 -0.040 -0.987 0.066 0.115 -0.356 RESID 99 (R): -1.566 -0.186 -2.261 0.484 0.270 -0.506 RESID 100 (W): -2.180 -0.421 -2.842 0.565 -0.141 -1.391 RESID 101 (Q): -1.950 -0.202 -1.162 -0.133 0.075 -0.392 RESID 102 (K): -0.570 0.059 -0.769 -0.589 -0.420 -0.540 RESID 103 (T): 5.539 -0.174 -2.121 -0.386 -1.232 0.316 RESID 104 (K): 1.303 -0.352 -1.710 1.907 -0.232 0.550 RESID 105 (E): -0.688 -0.075 -0.816 0.388 0.382 -0.355 RESID 106 (R): 0.970 -0.216 -1.125 1.010 0.828 0.181 RESID 107 (L): 0.660 0.131 -2.739 -1.219 -0.849 0.155 RESID 108 (F): -0.165 -0.229 -0.194 -0.511 -1.400 0.054 RESID 109 (R): 2.985 0.067 -0.211 0.483 0.137 -0.147 RESID 110 (L): 2.960 0.315 -0.324 -0.163 -0.950 -0.149 RESID 111 (F): -1.398 0.187 -2.910 -0.333 0.835 -0.691 RESID 112 (S): -2.211 -0.037 -1.886 -1.200 0.540 -1.003 RESID 113 (G): 1.254 ----- -0.826 0.332 ----- 0.242 RESID 114 (E): -0.008 -0.073 -0.983 1.758 0.546 0.298 RESID 115 (Y): 4.674 -0.408 -2.977 1.230 -0.158 0.743 RESID 116 (I): -0.569 0.112 -2.348 -2.024 1.105 0.062 RESID 117 (S): 4.657 0.018 -1.453 -1.164 0.862 -0.604 RESID 118 (T): 1.246 -0.201 -2.503 -0.085 -0.031 0.687 RESID 119 (L): -1.084 0.025 -1.408 -1.250 -0.333 -0.568 RESID 120 (M): 2.111 -0.258 -1.314 0.508 1.830 -0.517 RESID 121 (K): -0.408 -0.033 -3.802 -2.438 0.647 0.023 DATA CS_STAT_INFO N RMS: 2.346 ppm Count: 112 Average Difference: -0.302 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 125 Average Difference: 0.119 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.723 ppm Count: 108 Average Difference: 1.396 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 119 Average Difference: 0.065 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 0.828 ppm Count: 113 Average Difference: 0.063 +/- 0.829 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 112 Average Difference: 0.262 +/- 0.513 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 123.071 -0.122 RESID 2 (D): HA 4.444 4.444 4.928 -0.484 RESID 2 (D): C 174.891 174.891 175.092 -0.201 RESID 2 (D): CA 53.622 53.622 54.042 -0.420 RESID 2 (D): CB 41.319 41.319 42.652 -1.333 RESID 2 (D): H 8.386 8.386 8.638 -0.252 RESID 3 (E): N 119.296 119.296 122.338 -3.042 RESID 3 (E): HA 3.864 3.864 4.641 -0.777 RESID 3 (E): C 175.006 175.006 175.597 -0.591 RESID 3 (E): CA 58.073 58.073 55.843 2.229 RESID 3 (E): CB 29.567 29.567 29.284 0.283 RESID 3 (E): H 8.601 8.601 8.779 -0.178 RESID 4 (Y): N 118.038 118.038 125.968 -7.930 RESID 4 (Y): HA 4.453 4.453 4.466 -0.013 RESID 4 (Y): C 174.761 174.761 175.908 -1.147 RESID 4 (Y): CA 57.574 57.574 60.030 -2.456 RESID 4 (Y): CB 38.995 38.995 39.440 -0.445 RESID 4 (Y): H 8.049 8.049 7.896 0.153 RESID 5 (S): N 118.519 118.519 112.806 5.713 RESID 5 (S): HA 4.444 4.444 4.743 -0.299 RESID 5 (S): C 171.907 171.907 172.138 -0.231 RESID 5 (S): CA 57.173 57.173 56.712 0.461 RESID 5 (S): CB 62.104 62.104 63.658 -1.554 RESID 5 (S): H 7.759 7.759 8.315 -0.556 RESID 6 (P): HA 4.444 4.444 4.638 -0.194 RESID 6 (P): CA 63.597 63.597 62.033 1.564 RESID 6 (P): CB 32.048 32.048 31.938 0.111 RESID 8 (R): HA 3.788 3.788 4.050 -0.262 RESID 8 (R): CA 59.500 59.500 59.057 0.443 RESID 8 (R): CB 29.581 29.581 28.871 0.710 RESID 9 (H): N 118.064 118.064 119.504 -1.440 RESID 9 (H): HA 4.282 4.282 4.362 -0.080 RESID 9 (H): C 176.264 176.264 177.532 -1.268 RESID 9 (H): CA 59.043 59.043 59.113 -0.070 RESID 9 (H): CB 30.389 30.389 30.261 0.129 RESID 9 (H): H 7.291 7.291 8.455 -1.164 RESID 10 (D): N 122.089 122.089 120.133 1.956 RESID 10 (D): HA 4.583 4.583 5.001 -0.418 RESID 10 (D): C 177.261 177.261 179.040 -1.779 RESID 10 (D): CA 57.872 57.872 57.602 0.270 RESID 10 (D): CB 40.569 40.569 40.127 0.442 RESID 10 (D): H 8.221 8.221 7.979 0.242 RESID 11 (V): N 119.318 119.318 121.608 -2.290 RESID 11 (V): HA 3.487 3.487 4.058 -0.571 RESID 11 (V): C 175.661 175.661 178.221 -2.560 RESID 11 (V): CA 66.879 66.879 66.979 -0.100 RESID 11 (V): CB 31.426 31.426 31.203 0.223 RESID 11 (V): H 8.850 8.850 8.595 0.255 RESID 12 (A): N 121.749 121.749 121.266 0.483 RESID 12 (A): HA 3.769 3.769 3.763 0.006 RESID 12 (A): C 179.484 179.484 179.677 -0.193 RESID 12 (A): CA 55.268 55.268 55.520 -0.252 RESID 12 (A): CB 17.742 17.742 18.281 -0.539 RESID 12 (A): H 7.676 7.676 8.311 -0.635 RESID 13 (Q): N 119.544 119.544 118.917 0.627 RESID 13 (Q): HA 4.007 4.007 4.125 -0.117 RESID 13 (Q): C 176.075 176.075 178.493 -2.418 RESID 13 (Q): CA 58.232 58.232 58.995 -0.763 RESID 13 (Q): CB 27.750 27.750 28.533 -0.783 RESID 13 (Q): H 8.151 8.151 8.382 -0.231 RESID 14 (L): N 121.127 121.127 121.246 -0.119 RESID 14 (L): HA 3.556 3.556 4.276 -0.720 RESID 14 (L): C 176.935 176.935 178.267 -1.332 RESID 14 (L): CA 57.724 57.724 58.645 -0.921 RESID 14 (L): CB 41.687 41.687 41.846 -0.159 RESID 14 (L): H 7.889 7.889 8.935 -1.046 RESID 15 (K): N 120.458 120.458 119.102 1.356 RESID 15 (K): HA 2.662 2.662 2.741 -0.079 RESID 15 (K): C 176.022 176.022 178.552 -2.530 RESID 15 (K): CA 60.038 60.038 58.833 1.205 RESID 15 (K): CB 32.211 32.211 30.642 1.569 RESID 15 (K): H 8.174 8.174 7.797 0.377 RESID 16 (F): N 119.257 119.257 120.768 -1.511 RESID 16 (F): HA 4.187 4.187 4.383 -0.196 RESID 16 (F): C 177.917 177.917 178.463 -0.546 RESID 16 (F): CA 60.330 60.330 60.599 -0.269 RESID 16 (F): CB 38.494 38.494 38.179 0.315 RESID 16 (F): H 7.855 7.855 7.808 0.047 RESID 17 (L): N 121.489 121.489 120.037 1.452 RESID 17 (L): HA 3.598 3.598 3.982 -0.384 RESID 17 (L): C 177.988 177.988 179.320 -1.332 RESID 17 (L): CA 57.962 57.962 58.289 -0.327 RESID 17 (L): CB 41.698 41.698 40.275 1.423 RESID 17 (L): H 8.560 8.560 8.875 -0.315 RESID 18 (C): N 116.216 116.216 119.013 -2.797 RESID 18 (C): HA 4.235 4.235 4.272 -0.037 RESID 18 (C): C 176.987 176.987 177.245 -0.258 RESID 18 (C): CA 65.574 65.574 63.466 2.108 RESID 18 (C): CB 27.304 27.304 26.206 1.098 RESID 18 (C): H 8.194 8.194 8.846 -0.652 RESID 19 (E): N 123.947 123.947 120.607 3.340 RESID 19 (E): HA 3.885 3.885 4.078 -0.193 RESID 19 (E): C 176.436 176.436 179.399 -2.963 RESID 19 (E): CA 59.886 59.886 59.857 0.029 RESID 19 (E): CB 29.281 29.281 29.241 0.039 RESID 19 (E): H 8.842 8.842 9.043 -0.201 RESID 20 (S): N 116.500 116.500 115.562 0.938 RESID 20 (S): HA 4.056 4.056 4.292 -0.236 RESID 20 (S): C 174.835 174.835 176.711 -1.876 RESID 20 (S): CA 61.729 61.729 61.709 0.020 RESID 20 (S): CB 62.360 62.360 63.020 -0.660 RESID 20 (S): H 8.198 8.198 8.620 -0.422 RESID 21 (L): N 121.186 121.186 123.418 -2.232 RESID 21 (L): HA 3.911 3.911 4.081 -0.170 RESID 21 (L): C 175.905 175.905 178.274 -2.369 RESID 21 (L): CA 57.953 57.953 58.260 -0.307 RESID 21 (L): CB 41.609 41.609 42.115 -0.506 RESID 21 (L): H 7.970 7.970 8.337 -0.367 RESID 22 (Y): N 119.690 119.690 119.840 -0.150 RESID 22 (Y): HA 4.318 4.318 4.374 -0.056 RESID 22 (Y): C 175.453 175.453 178.161 -2.708 RESID 22 (Y): CA 62.240 62.240 62.221 0.019 RESID 22 (Y): CB 37.143 37.143 38.143 -1.000 RESID 22 (Y): H 7.473 7.473 9.454 -1.981 RESID 23 (D): N 118.291 118.291 117.559 0.732 RESID 23 (D): HA 4.047 4.047 4.572 -0.525 RESID 23 (D): C 178.796 178.796 178.586 0.210 RESID 23 (D): CA 57.284 57.284 57.613 -0.329 RESID 23 (D): CB 39.883 39.883 40.921 -1.038 RESID 23 (D): H 8.249 8.249 7.992 0.257 RESID 24 (E): N 120.605 120.605 120.084 0.521 RESID 24 (E): HA 3.931 3.931 3.969 -0.038 RESID 24 (E): C 178.457 178.457 179.529 -1.072 RESID 24 (E): CA 58.561 58.561 59.362 -0.801 RESID 24 (E): CB 28.922 28.922 29.292 -0.370 RESID 24 (E): H 8.347 8.347 7.921 0.426 RESID 25 (G): N 111.777 111.777 108.862 2.915 RESID 25 (G): C 173.906 173.906 176.132 -2.226 RESID 25 (G): CA 47.468 47.468 47.197 0.271 RESID 25 (G): H 8.701 8.701 9.082 -0.381 RESID 26 (I): N 122.263 122.263 123.670 -1.407 RESID 26 (I): HA 3.757 3.757 3.712 0.045 RESID 26 (I): C 178.116 178.116 178.427 -0.311 RESID 26 (I): CA 62.231 62.231 63.839 -1.608 RESID 26 (I): CB 35.688 35.688 37.067 -1.379 RESID 26 (I): H 8.717 8.717 8.340 0.377 RESID 27 (A): N 122.092 122.092 122.115 -0.023 RESID 27 (A): HA 3.960 3.960 4.038 -0.078 RESID 27 (A): C 178.428 178.428 179.333 -0.905 RESID 27 (A): CA 54.493 54.493 55.058 -0.565 RESID 27 (A): CB 18.050 18.050 18.584 -0.534 RESID 27 (A): H 7.672 7.672 8.619 -0.947 RESID 28 (T): N 115.031 115.031 114.273 0.758 RESID 28 (T): HA 3.734 3.734 4.211 -0.477 RESID 28 (T): C 174.403 174.403 177.217 -2.814 RESID 28 (T): CA 65.750 65.750 66.010 -0.260 RESID 28 (T): CB 68.530 68.530 69.370 -0.840 RESID 28 (T): H 7.554 7.554 7.755 -0.201 RESID 29 (L): N 121.356 121.356 121.997 -0.641 RESID 29 (L): HA 3.810 3.810 4.084 -0.274 RESID 29 (L): C 176.694 176.694 178.669 -1.975 RESID 29 (L): CA 56.494 56.494 57.022 -0.528 RESID 29 (L): CB 42.179 42.179 41.476 0.703 RESID 29 (L): H 7.580 7.580 8.970 -1.390 RESID 30 (G): CA 44.903 44.903 45.285 -0.382 RESID 31 (D): N 119.983 119.983 119.951 0.032 RESID 31 (D): HA 4.563 4.563 4.930 -0.367 RESID 31 (D): C 175.609 175.609 174.403 1.206 RESID 31 (D): CA 53.883 53.883 52.756 1.127 RESID 31 (D): CB 41.558 41.558 44.041 -2.483 RESID 31 (D): H 8.017 8.017 7.672 0.345 RESID 32 (S): N 118.027 118.027 114.870 3.157 RESID 32 (S): HA 4.191 4.191 4.969 -0.778 RESID 32 (S): C 178.747 178.747 174.396 4.351 RESID 32 (S): CA 59.247 59.247 57.730 1.517 RESID 32 (S): CB 63.224 63.224 64.591 -1.367 RESID 32 (S): H 8.284 8.284 8.455 -0.171 RESID 33 (H): HA 4.345 4.345 4.071 0.274 RESID 33 (H): CA 57.029 57.029 59.842 -2.813 RESID 33 (H): CB 29.559 29.559 29.786 -0.227 RESID 34 (H): N 117.885 117.885 114.089 3.796 RESID 34 (H): HA 4.484 4.484 4.668 -0.184 RESID 34 (H): CA 55.947 55.947 55.957 -0.010 RESID 34 (H): CB 29.767 29.767 29.773 -0.007 RESID 34 (H): H 7.896 7.896 7.589 0.307 RESID 35 (G): N 108.681 108.681 106.652 2.029 RESID 35 (G): C 172.466 172.466 174.026 -1.560 RESID 35 (G): CA 45.299 45.299 46.369 -1.070 RESID 35 (G): H 7.864 7.864 8.491 -0.627 RESID 36 (W): N 120.973 120.973 120.464 0.509 RESID 36 (W): HA 4.494 4.494 4.934 -0.440 RESID 36 (W): C 174.594 174.594 175.738 -1.144 RESID 36 (W): CA 57.866 57.866 58.877 -1.011 RESID 36 (W): CB 29.587 29.587 30.793 -1.206 RESID 36 (W): H 7.809 7.809 8.058 -0.249 RESID 37 (V): N 122.778 122.778 113.609 9.169 RESID 37 (V): HA 3.787 3.787 4.487 -0.700 RESID 37 (V): C 173.396 173.396 175.116 -1.720 RESID 37 (V): CA 61.284 61.284 59.799 1.485 RESID 37 (V): CB 33.534 33.534 33.552 -0.018 RESID 37 (V): H 7.712 7.712 8.016 -0.304 RESID 38 (N): N 121.869 121.869 119.882 1.987 RESID 38 (N): HA 4.235 4.235 4.964 -0.729 RESID 38 (N): C 172.186 172.186 173.750 -1.564 RESID 38 (N): CA 54.070 54.070 52.394 1.676 RESID 38 (N): CB 40.629 40.629 41.565 -0.936 RESID 38 (N): H 7.768 7.768 9.204 -1.436 RESID 39 (D): N 123.332 123.332 121.734 1.598 RESID 39 (D): HA 4.859 4.859 5.310 -0.451 RESID 39 (D): C 173.301 173.301 175.720 -2.419 RESID 39 (D): CA 49.860 49.860 51.028 -1.168 RESID 39 (D): CB 41.708 41.708 42.161 -0.453 RESID 39 (D): H 8.300 8.300 8.615 -0.315 RESID 40 (P): HA 4.156 4.156 4.494 -0.338 RESID 40 (P): CA 63.934 63.934 64.620 -0.686 RESID 40 (P): CB 32.892 32.892 32.144 0.748 RESID 41 (T): N 107.824 107.824 105.910 1.914 RESID 41 (T): HA 4.191 4.191 4.382 -0.191 RESID 41 (T): C 173.405 173.405 174.663 -1.258 RESID 41 (T): CA 61.283 61.283 60.091 1.192 RESID 41 (T): CB 69.351 69.351 69.030 0.321 RESID 41 (T): H 7.923 7.923 7.755 0.168 RESID 42 (S): N 118.745 118.745 117.538 1.207 RESID 42 (S): HA 4.187 4.187 4.085 0.102 RESID 42 (S): C 172.750 172.750 175.125 -2.375 RESID 42 (S): CA 58.320 58.320 58.033 0.287 RESID 42 (S): CB 64.569 64.569 64.466 0.103 RESID 42 (S): H 7.705 7.705 7.982 -0.277 RESID 43 (A): N 124.591 124.591 126.507 -1.916 RESID 43 (A): HA 3.960 3.960 4.040 -0.080 RESID 43 (A): C 178.795 178.795 179.568 -0.773 RESID 43 (A): CA 55.136 55.136 54.942 0.194 RESID 43 (A): CB 18.144 18.144 18.489 -0.346 RESID 43 (A): H 8.540 8.540 8.659 -0.119 RESID 44 (V): N 115.734 115.734 116.309 -0.575 RESID 44 (V): HA 3.719 3.719 3.588 0.131 RESID 44 (V): C 176.057 176.057 177.560 -1.503 RESID 44 (V): CA 64.702 64.702 65.323 -0.621 RESID 44 (V): CB 31.735 31.735 31.516 0.219 RESID 44 (V): H 7.836 7.836 7.353 0.483 RESID 45 (N): N 123.038 123.038 119.846 3.192 RESID 45 (N): HA 4.044 4.044 3.721 0.323 RESID 45 (N): C 176.022 176.022 177.898 -1.876 RESID 45 (N): CA 56.835 56.835 56.485 0.350 RESID 45 (N): CB 37.721 37.721 37.944 -0.223 RESID 45 (N): H 7.709 7.709 7.983 -0.274 RESID 46 (L): N 122.005 122.005 120.557 1.448 RESID 46 (L): HA 3.926 3.926 3.874 0.052 RESID 46 (L): C 178.192 178.192 178.727 -0.535 RESID 46 (L): CA 58.043 58.043 58.430 -0.387 RESID 46 (L): CB 40.830 40.830 41.548 -0.718 RESID 46 (L): H 8.239 8.239 8.814 -0.575 RESID 47 (Q): N 119.394 119.394 119.191 0.203 RESID 47 (Q): HA 3.971 3.971 3.907 0.064 RESID 47 (Q): C 177.762 177.762 178.709 -0.947 RESID 47 (Q): CA 58.691 58.691 59.331 -0.640 RESID 47 (Q): CB 28.127 28.127 28.681 -0.554 RESID 47 (Q): H 7.825 7.825 7.489 0.337 RESID 48 (L): N 122.808 122.808 120.282 2.526 RESID 48 (L): HA 3.743 3.743 3.825 -0.082 RESID 48 (L): C 177.366 177.366 178.754 -1.388 RESID 48 (L): CA 58.274 58.274 58.504 -0.230 RESID 48 (L): CB 41.459 41.459 41.158 0.301 RESID 48 (L): H 7.625 7.625 8.820 -1.195 RESID 49 (N): N 117.784 117.784 118.477 -0.693 RESID 49 (N): HA 4.286 4.286 4.394 -0.108 RESID 49 (N): C 176.893 176.893 177.452 -0.559 RESID 49 (N): CA 56.136 56.136 57.390 -1.254 RESID 49 (N): CB 37.610 37.610 38.309 -0.700 RESID 49 (N): H 7.797 7.797 8.210 -0.413 RESID 50 (D): N 120.887 120.887 121.480 -0.593 RESID 50 (D): HA 4.304 4.304 4.620 -0.316 RESID 50 (D): C 177.452 177.452 178.885 -1.433 RESID 50 (D): CA 57.387 57.387 57.474 -0.087 RESID 50 (D): CB 40.590 40.590 41.173 -0.583 RESID 50 (D): H 7.868 7.868 8.502 -0.634 RESID 51 (L): N 123.117 123.117 120.787 2.330 RESID 51 (L): HA 4.158 4.158 3.859 0.299 RESID 51 (L): C 177.345 177.345 179.092 -1.747 RESID 51 (L): CA 57.964 57.964 59.274 -1.310 RESID 51 (L): CB 41.001 41.001 42.081 -1.080 RESID 51 (L): H 7.627 7.627 8.486 -0.859 RESID 52 (I): N 120.007 120.007 118.614 1.393 RESID 52 (I): HA 3.367 3.367 3.571 -0.204 RESID 52 (I): C 176.246 176.246 178.145 -1.899 RESID 52 (I): CA 67.020 67.020 65.855 1.165 RESID 52 (I): CB 38.182 38.182 37.648 0.534 RESID 52 (I): H 8.309 8.309 8.836 -0.527 RESID 53 (E): N 117.619 117.619 118.660 -1.041 RESID 53 (E): HA 3.931 3.931 4.029 -0.098 RESID 53 (E): C 178.193 178.193 179.041 -0.848 RESID 53 (E): CA 59.453 59.453 59.638 -0.185 RESID 53 (E): CB 29.348 29.348 29.447 -0.099 RESID 53 (E): H 7.965 7.965 7.856 0.109 RESID 54 (H): N 120.335 120.335 120.410 -0.075 RESID 54 (H): HA 4.312 4.312 4.356 -0.044 RESID 54 (H): C 177.331 177.331 178.037 -0.706 RESID 54 (H): CA 59.562 59.562 59.641 -0.079 RESID 54 (H): CB 30.197 30.197 29.866 0.331 RESID 54 (H): H 8.117 8.117 8.581 -0.464 RESID 55 (I): N 120.694 120.694 119.068 1.626 RESID 55 (I): HA 3.439 3.439 3.899 -0.460 RESID 55 (I): C 176.281 176.281 177.763 -1.482 RESID 55 (I): CA 65.951 65.951 65.192 0.759 RESID 55 (I): CB 37.029 37.029 37.654 -0.625 RESID 55 (I): H 8.655 8.655 8.937 -0.282 RESID 56 (A): N 123.896 123.896 124.168 -0.272 RESID 56 (A): HA 3.761 3.761 3.927 -0.166 RESID 56 (A): C 179.581 179.581 179.631 -0.050 RESID 56 (A): CA 55.612 55.612 55.640 -0.028 RESID 56 (A): CB 17.649 17.649 18.090 -0.441 RESID 56 (A): H 9.063 9.063 8.635 0.428 RESID 57 (S): N 114.014 114.014 115.439 -1.425 RESID 57 (S): HA 4.165 4.165 4.211 -0.046 RESID 57 (S): C 175.540 175.540 176.622 -1.082 RESID 57 (S): CA 61.491 61.491 61.875 -0.384 RESID 57 (S): CB 62.640 62.640 63.239 -0.599 RESID 57 (S): H 7.918 7.918 8.769 -0.851 RESID 58 (F): N 125.013 125.013 123.871 1.142 RESID 58 (F): HA 4.018 4.018 4.360 -0.342 RESID 58 (F): C 177.343 177.343 176.796 0.547 RESID 58 (F): CA 61.676 61.676 60.442 1.234 RESID 58 (F): CB 39.184 39.184 39.084 0.100 RESID 58 (F): H 8.024 8.024 7.958 0.066 RESID 59 (V): N 120.373 120.373 119.893 0.480 RESID 59 (V): HA 3.657 3.657 3.038 0.619 RESID 59 (V): C 175.403 175.403 177.743 -2.340 RESID 59 (V): CA 66.102 66.102 66.761 -0.659 RESID 59 (V): CB 31.438 31.438 31.323 0.115 RESID 59 (V): H 9.263 9.263 8.938 0.325 RESID 60 (M): N 120.360 120.360 118.702 1.658 RESID 60 (M): HA 4.002 4.002 3.917 0.085 RESID 60 (M): C 177.417 177.417 178.496 -1.079 RESID 60 (M): CA 59.396 59.396 59.991 -0.595 RESID 60 (M): CB 31.986 31.986 32.363 -0.377 RESID 60 (M): H 7.826 7.826 8.520 -0.694 RESID 61 (S): N 113.289 113.289 114.671 -1.382 RESID 61 (S): HA 4.035 4.035 4.171 -0.136 RESID 61 (S): CA 61.619 61.619 61.200 0.419 RESID 61 (S): CB 62.600 62.600 62.546 0.054 RESID 61 (S): H 7.230 7.230 7.728 -0.498 RESID 62 (F): N 126.395 126.395 123.761 2.634 RESID 62 (F): HA 3.641 3.641 4.121 -0.480 RESID 62 (F): CA 61.944 61.944 61.537 0.407 RESID 62 (F): CB 40.462 40.462 38.748 1.714 RESID 62 (F): H 8.681 8.681 8.061 0.620 RESID 63 (K): N 116.676 116.676 117.494 -0.818 RESID 63 (K): HA 4.032 4.032 4.473 -0.441 RESID 63 (K): C 177.262 177.262 178.937 -1.675 RESID 63 (K): CA 58.688 58.688 58.404 0.284 RESID 63 (K): CB 32.849 32.849 32.034 0.815 RESID 63 (K): H 8.585 8.585 8.555 0.030 RESID 64 (I): N 117.020 117.020 120.651 -3.631 RESID 64 (I): HA 3.523 3.523 3.719 -0.196 RESID 64 (I): C 176.151 176.151 178.092 -1.941 RESID 64 (I): CA 62.993 62.993 64.329 -1.336 RESID 64 (I): CB 38.177 38.177 37.830 0.347 RESID 64 (I): H 6.751 6.751 7.984 -1.233 RESID 65 (K): N 120.165 120.165 119.015 1.150 RESID 65 (K): HA 3.439 3.439 4.084 -0.645 RESID 65 (K): C 175.133 175.133 177.195 -2.062 RESID 65 (K): CA 58.955 58.955 58.798 0.157 RESID 65 (K): CB 32.957 32.957 33.355 -0.398 RESID 65 (K): H 7.058 7.058 7.535 -0.477 RESID 66 (Y): N 115.421 115.421 118.806 -3.385 RESID 66 (Y): HA 4.888 4.888 4.860 0.028 RESID 66 (Y): C 173.061 173.061 173.901 -0.840 RESID 66 (Y): CA 54.529 54.529 55.083 -0.554 RESID 66 (Y): CB 36.669 36.669 39.214 -2.545 RESID 66 (Y): H 7.784 7.784 7.460 0.324 RESID 67 (P): HA 4.357 4.357 4.296 0.061 RESID 67 (P): CA 64.510 64.510 65.191 -0.681 RESID 67 (P): CB 31.905 31.905 31.948 -0.043 RESID 68 (D): N 117.110 117.110 117.131 -0.021 RESID 68 (D): HA 4.727 4.727 4.438 0.289 RESID 68 (D): C 175.024 175.024 176.917 -1.893 RESID 68 (D): CA 54.743 54.743 55.857 -1.114 RESID 68 (D): CB 40.494 40.494 40.570 -0.076 RESID 68 (D): H 8.548 8.548 8.461 0.087 RESID 69 (D): N 122.994 122.994 118.412 4.582 RESID 69 (D): HA 4.991 4.991 4.525 0.466 RESID 69 (D): C 174.782 174.782 178.329 -3.547 RESID 69 (D): CA 54.315 54.315 54.169 0.146 RESID 69 (D): CB 40.163 40.163 39.972 0.191 RESID 69 (D): H 7.545 7.545 8.353 -0.808 RESID 70 (G): N 107.712 107.712 108.796 -1.084 RESID 70 (G): C 173.987 173.987 175.645 -1.658 RESID 70 (G): CA 47.332 47.332 47.563 -0.231 RESID 70 (G): H 7.879 7.879 7.782 0.097 RESID 71 (D): N 119.785 119.785 121.955 -2.170 RESID 71 (D): HA 4.195 4.195 4.316 -0.121 RESID 71 (D): C 177.114 177.114 178.299 -1.185 RESID 71 (D): CA 57.052 57.052 57.384 -0.332 RESID 71 (D): CB 39.345 39.345 40.479 -1.134 RESID 71 (D): H 8.447 8.447 7.716 0.731 RESID 72 (L): N 119.776 119.776 119.964 -0.188 RESID 72 (L): HA 3.867 3.867 3.949 -0.082 RESID 72 (L): C 176.531 176.531 178.146 -1.615 RESID 72 (L): CA 57.452 57.452 57.778 -0.326 RESID 72 (L): CB 41.735 41.735 41.677 0.058 RESID 72 (L): H 7.562 7.562 7.670 -0.108 RESID 73 (S): N 113.964 113.964 116.119 -2.155 RESID 73 (S): HA 3.605 3.605 3.875 -0.270 RESID 73 (S): C 174.610 174.610 176.726 -2.116 RESID 73 (S): CA 62.161 62.161 61.545 0.616 RESID 73 (S): CB 62.158 62.158 62.086 0.072 RESID 73 (S): H 8.050 8.050 8.193 -0.143 RESID 74 (E): N 119.742 119.742 122.571 -2.829 RESID 74 (E): HA 4.071 4.071 3.999 0.072 RESID 74 (E): C 178.089 178.089 178.702 -0.613 RESID 74 (E): CA 59.102 59.102 59.492 -0.390 RESID 74 (E): CB 29.213 29.213 29.384 -0.171 RESID 74 (E): H 8.623 8.623 8.501 0.122 RESID 75 (L): N 122.325 122.325 120.627 1.698 RESID 75 (L): HA 4.243 4.243 4.068 0.175 RESID 75 (L): C 177.962 177.962 179.045 -1.083 RESID 75 (L): CA 57.380 57.380 57.686 -0.306 RESID 75 (L): CB 41.404 41.404 41.086 0.318 RESID 75 (L): H 7.255 7.255 7.959 -0.704 RESID 76 (V): N 119.514 119.514 119.198 0.316 RESID 76 (V): HA 3.587 3.587 3.577 0.010 RESID 76 (V): C 176.909 176.909 178.461 -1.552 RESID 76 (V): CA 67.260 67.260 66.800 0.460 RESID 76 (V): CB 30.943 30.943 30.453 0.490 RESID 76 (V): H 8.235 8.235 8.413 -0.178 RESID 77 (E): N 118.692 118.692 120.085 -1.393 RESID 77 (E): HA 3.739 3.739 3.891 -0.152 RESID 77 (E): C 177.692 177.692 179.246 -1.554 RESID 77 (E): CA 61.007 61.007 60.107 0.900 RESID 77 (E): CB 29.157 29.157 29.078 0.079 RESID 77 (E): H 8.204 8.204 8.854 -0.650 RESID 78 (E): N 121.945 121.945 120.215 1.730 RESID 78 (E): HA 4.028 4.028 4.014 0.014 RESID 78 (E): C 176.559 176.559 178.960 -2.401 RESID 78 (E): CA 59.574 59.574 59.828 -0.254 RESID 78 (E): CB 29.885 29.885 29.682 0.203 RESID 78 (E): H 8.058 8.058 8.766 -0.708 RESID 79 (Y): N 119.945 119.945 120.767 -0.822 RESID 79 (Y): HA 4.400 4.400 4.111 0.289 RESID 79 (Y): C 178.365 178.365 178.138 0.227 RESID 79 (Y): CA 60.101 60.101 60.724 -0.623 RESID 79 (Y): CB 38.638 38.638 38.206 0.431 RESID 79 (Y): H 8.347 8.347 8.455 -0.108 RESID 80 (L): N 123.586 123.586 118.637 4.949 RESID 80 (L): HA 3.649 3.649 3.853 -0.204 RESID 80 (L): C 177.594 177.594 179.269 -1.675 RESID 80 (L): CA 58.679 58.679 58.333 0.346 RESID 80 (L): CB 40.642 40.642 41.084 -0.442 RESID 80 (L): H 9.113 9.113 8.848 0.265 RESID 81 (D): N 121.522 121.522 119.389 2.133 RESID 81 (D): HA 4.406 4.406 4.331 0.075 RESID 81 (D): C 178.021 178.021 178.375 -0.354 RESID 81 (D): CA 57.689 57.689 58.002 -0.313 RESID 81 (D): CB 40.642 40.642 40.731 -0.089 RESID 81 (D): H 8.228 8.228 8.746 -0.518 RESID 82 (D): N 120.931 120.931 120.152 0.779 RESID 82 (D): HA 4.422 4.422 4.411 0.011 RESID 82 (D): C 178.342 178.342 179.025 -0.683 RESID 82 (D): CA 57.907 57.907 57.759 0.148 RESID 82 (D): CB 40.833 40.833 40.589 0.244 RESID 82 (D): H 9.139 9.139 8.789 0.350 RESID 83 (T): N 118.686 118.686 117.862 0.824 RESID 83 (T): HA 3.415 3.415 3.504 -0.089 RESID 83 (T): C 173.663 173.663 176.400 -2.737 RESID 83 (T): CA 67.258 67.258 66.863 0.395 RESID 83 (T): CB 68.017 68.017 69.087 -1.070 RESID 83 (T): H 8.394 8.394 8.711 -0.317 RESID 84 (Y): N 122.004 122.004 122.872 -0.868 RESID 84 (Y): HA 3.743 3.743 4.092 -0.349 RESID 84 (Y): C 177.983 177.983 177.741 0.242 RESID 84 (Y): CA 62.107 62.107 62.253 -0.146 RESID 84 (Y): CB 38.451 38.451 38.530 -0.079 RESID 84 (Y): H 8.561 8.561 8.735 -0.174 RESID 85 (T): N 116.249 116.249 115.699 0.550 RESID 85 (T): HA 3.409 3.409 3.938 -0.529 RESID 85 (T): C 174.628 174.628 176.595 -1.967 RESID 85 (T): CA 66.483 66.483 66.583 -0.100 RESID 85 (T): CB 68.604 68.604 68.639 -0.035 RESID 85 (T): H 8.749 8.749 8.821 -0.072 RESID 86 (L): N 121.835 121.835 122.208 -0.373 RESID 86 (L): HA 3.555 3.555 3.868 -0.313 RESID 86 (L): C 176.057 176.057 178.994 -2.937 RESID 86 (L): CA 58.006 58.006 57.110 0.896 RESID 86 (L): CB 41.773 41.773 40.375 1.398 RESID 86 (L): H 7.257 7.257 8.211 -0.954 RESID 87 (F): N 111.264 111.264 117.623 -6.359 RESID 87 (F): HA 3.977 3.977 4.095 -0.118 RESID 87 (F): C 174.687 174.687 178.193 -3.506 RESID 87 (F): CA 60.740 60.740 60.424 0.316 RESID 87 (F): CB 38.431 38.431 37.435 0.996 RESID 87 (F): H 7.168 7.168 8.149 -0.981 RESID 88 (S): N 112.848 112.848 113.550 -0.702 RESID 88 (S): HA 4.207 4.207 4.076 0.131 RESID 88 (S): C 172.760 172.760 174.477 -1.717 RESID 88 (S): CA 58.725 58.725 60.008 -1.283 RESID 88 (S): CB 63.342 63.342 63.164 0.178 RESID 88 (S): H 7.290 7.290 8.050 -0.760 RESID 89 (S): N 116.554 116.554 117.178 -0.624 RESID 89 (S): HA 4.347 4.347 4.369 -0.022 RESID 89 (S): C 172.251 172.251 174.161 -1.910 RESID 89 (S): CA 57.597 57.597 57.903 -0.306 RESID 89 (S): CB 64.426 64.426 64.198 0.228 RESID 89 (S): H 7.064 7.064 7.700 -0.636 RESID 90 (Y): N 122.348 122.348 122.958 -0.610 RESID 90 (Y): HA 4.343 4.343 4.506 -0.163 RESID 90 (Y): C 175.043 175.043 177.324 -2.281 RESID 90 (Y): CA 58.972 58.972 61.112 -2.140 RESID 90 (Y): CB 37.626 37.626 38.827 -1.200 RESID 90 (Y): H 8.446 8.446 8.320 0.126 RESID 91 (G): N 111.349 111.349 104.287 7.062 RESID 91 (G): C 170.874 170.874 173.674 -2.800 RESID 91 (G): CA 44.734 44.734 43.736 0.998 RESID 91 (G): H 7.820 7.820 8.110 -0.290 RESID 92 (I): N 121.703 121.703 122.338 -0.635 RESID 92 (I): HA 3.878 3.878 3.856 0.022 RESID 92 (I): C 173.956 173.956 175.850 -1.894 RESID 92 (I): CA 60.127 60.127 60.604 -0.477 RESID 92 (I): CB 38.442 38.442 37.774 0.668 RESID 92 (I): H 8.032 8.032 8.325 -0.293 RESID 93 (N): N 125.791 125.791 126.604 -0.813 RESID 93 (N): HA 4.914 4.914 4.802 0.112 RESID 93 (N): C 173.468 173.468 175.660 -2.192 RESID 93 (N): CA 51.442 51.442 52.567 -1.125 RESID 93 (N): CB 40.147 40.147 39.420 0.727 RESID 93 (N): H 8.423 8.423 8.311 0.112 RESID 94 (D): N 122.019 122.019 127.710 -5.691 RESID 94 (D): HA 4.491 4.491 4.379 0.112 RESID 94 (D): CA 59.118 59.118 59.352 -0.234 RESID 94 (D): CB 39.288 39.288 38.826 0.462 RESID 94 (D): H 8.710 8.710 8.898 -0.188 RESID 95 (P): HA 4.154 4.154 4.228 -0.074 RESID 95 (P): CA 66.554 66.554 66.158 0.396 RESID 95 (P): CB 30.749 30.749 31.392 -0.643 RESID 96 (E): N 117.965 117.965 118.020 -0.055 RESID 96 (E): HA 3.861 3.861 4.137 -0.276 RESID 96 (E): C 177.730 177.730 179.133 -1.403 RESID 96 (E): CA 59.882 59.882 59.468 0.414 RESID 96 (E): CB 28.838 28.838 28.820 0.018 RESID 96 (E): H 7.954 7.954 8.432 -0.478 RESID 97 (L): N 124.427 124.427 121.054 3.373 RESID 97 (L): HA 4.109 4.109 3.936 0.173 RESID 97 (L): C 177.211 177.211 178.851 -1.640 RESID 97 (L): CA 58.051 58.051 58.129 -0.078 RESID 97 (L): CB 41.771 41.771 41.735 0.036 RESID 97 (L): H 7.825 7.825 8.574 -0.749 RESID 98 (Q): N 117.195 117.195 118.007 -0.812 RESID 98 (Q): HA 3.990 3.990 4.006 -0.016 RESID 98 (Q): C 177.762 177.762 178.882 -1.120 RESID 98 (Q): CA 58.623 58.623 58.564 0.059 RESID 98 (Q): CB 28.001 28.001 27.612 0.389 RESID 98 (Q): H 8.481 8.481 8.890 -0.409 RESID 99 (R): N 119.687 119.687 120.429 -0.742 RESID 99 (R): HA 3.922 3.922 3.995 -0.073 RESID 99 (R): C 176.055 176.055 178.336 -2.281 RESID 99 (R): CA 59.613 59.613 59.822 -0.209 RESID 99 (R): CB 30.322 30.322 29.968 0.354 RESID 99 (R): H 7.836 7.836 8.128 -0.292 RESID 100 (W): N 119.762 119.762 122.158 -2.396 RESID 100 (W): HA 4.229 4.229 4.526 -0.297 RESID 100 (W): C 176.004 176.004 178.851 -2.847 RESID 100 (W): CA 62.005 62.005 61.611 0.394 RESID 100 (W): CB 28.948 28.948 29.071 -0.123 RESID 100 (W): H 7.731 7.731 8.275 -0.544 RESID 101 (Q): N 115.464 115.464 117.021 -1.557 RESID 101 (Q): HA 3.485 3.485 3.861 -0.376 RESID 101 (Q): C 177.498 177.498 178.814 -1.316 RESID 101 (Q): CA 59.164 59.164 59.724 -0.560 RESID 101 (Q): CB 28.082 28.082 28.078 0.004 RESID 101 (Q): H 8.277 8.277 8.745 -0.468 RESID 102 (K): N 119.856 119.856 119.941 -0.085 RESID 102 (K): HA 3.912 3.912 3.917 -0.005 RESID 102 (K): C 178.364 178.364 179.066 -0.702 RESID 102 (K): CA 59.179 59.179 60.486 -1.307 RESID 102 (K): CB 31.825 31.825 32.213 -0.388 RESID 102 (K): H 8.047 8.047 8.666 -0.619 RESID 103 (T): N 121.217 121.217 116.570 4.647 RESID 103 (T): HA 3.658 3.658 3.909 -0.251 RESID 103 (T): C 174.266 174.266 176.306 -2.040 RESID 103 (T): CA 66.206 66.206 66.802 -0.596 RESID 103 (T): CB 67.515 67.515 68.403 -0.888 RESID 103 (T): H 8.816 8.816 8.676 0.140 RESID 104 (K): N 122.265 122.265 120.743 1.522 RESID 104 (K): HA 3.051 3.051 3.220 -0.169 RESID 104 (K): C 176.952 176.952 178.999 -2.047 RESID 104 (K): CA 60.520 60.520 59.129 1.391 RESID 104 (K): CB 30.340 30.340 31.211 -0.871 RESID 104 (K): H 8.258 8.258 8.306 -0.048 RESID 105 (E): N 118.912 118.912 119.686 -0.774 RESID 105 (E): HA 3.598 3.598 4.019 -0.421 RESID 105 (E): C 178.038 178.038 179.279 -1.241 RESID 105 (E): CA 59.518 59.518 59.346 0.172 RESID 105 (E): CB 29.032 29.032 29.262 -0.230 RESID 105 (E): H 7.963 7.963 7.969 -0.006 RESID 106 (R): N 120.201 120.201 119.308 0.893 RESID 106 (R): HA 3.696 3.696 3.948 -0.252 RESID 106 (R): C 177.744 177.744 178.909 -1.165 RESID 106 (R): CA 59.994 59.994 59.142 0.853 RESID 106 (R): CB 30.788 30.788 29.971 0.817 RESID 106 (R): H 7.940 7.940 8.515 -0.575 RESID 107 (L): N 120.982 120.982 120.248 0.734 RESID 107 (L): HA 3.745 3.745 3.733 0.012 RESID 107 (L): C 176.173 176.173 178.979 -2.806 RESID 107 (L): CA 57.437 57.437 58.621 -1.184 RESID 107 (L): CB 40.869 40.869 41.700 -0.831 RESID 107 (L): H 8.242 8.242 8.410 -0.168 RESID 108 (F): N 117.793 117.793 117.930 -0.137 RESID 108 (F): HA 4.002 4.002 4.464 -0.462 RESID 108 (F): C 177.654 177.654 177.883 -0.229 RESID 108 (F): CA 61.189 61.189 61.455 -0.266 RESID 108 (F): CB 36.785 36.785 38.480 -1.695 RESID 108 (F): H 8.772 8.772 8.142 0.630 RESID 109 (R): N 121.726 121.726 119.568 2.158 RESID 109 (R): HA 4.006 4.006 4.027 -0.021 RESID 109 (R): C 177.785 177.785 178.640 -0.855 RESID 109 (R): CA 59.342 59.342 58.514 0.828 RESID 109 (R): CB 29.798 29.798 29.518 0.280 RESID 109 (R): H 7.865 7.865 8.239 -0.374 RESID 110 (L): N 121.486 121.486 119.055 2.431 RESID 110 (L): HA 4.094 4.094 3.984 0.110 RESID 110 (L): C 178.537 178.537 179.286 -0.749 RESID 110 (L): CA 57.841 57.841 56.548 1.293 RESID 110 (L): CB 40.821 40.821 40.675 0.146 RESID 110 (L): H 7.338 7.338 7.822 -0.484 RESID 111 (F): N 115.883 115.883 117.628 -1.745 RESID 111 (F): HA 4.316 4.316 4.105 0.211 RESID 111 (F): C 175.369 175.369 177.543 -2.174 RESID 111 (F): CA 59.079 59.079 59.580 -0.500 RESID 111 (F): CB 38.511 38.511 37.513 0.998 RESID 111 (F): H 7.584 7.584 8.232 -0.648 RESID 112 (S): N 111.693 111.693 113.754 -2.061 RESID 112 (S): HA 4.329 4.329 4.422 -0.093 RESID 112 (S): C 173.353 173.353 175.276 -1.923 RESID 112 (S): CA 59.050 59.050 59.776 -0.726 RESID 112 (S): CB 63.841 63.841 64.117 -0.276 RESID 112 (S): H 7.554 7.554 8.022 -0.468 RESID 113 (G): N 109.665 109.665 108.109 1.556 RESID 113 (G): C 173.407 173.407 174.125 -0.718 RESID 113 (G): CA 45.374 45.374 45.105 0.269 RESID 113 (G): H 7.781 7.781 7.716 0.065 RESID 114 (E): N 121.028 121.028 120.903 0.125 RESID 114 (E): HA 4.002 4.002 4.112 -0.110 RESID 114 (E): C 175.971 175.971 177.241 -1.270 RESID 114 (E): CA 58.310 58.310 57.057 1.252 RESID 114 (E): CB 30.164 30.164 29.662 0.502 RESID 114 (E): H 8.414 8.414 7.794 0.620 RESID 115 (Y): N 118.828 118.828 116.039 2.789 RESID 115 (Y): HA 4.312 4.312 4.659 -0.347 RESID 115 (Y): C 175.248 175.248 178.145 -2.897 RESID 115 (Y): CA 59.734 59.734 58.943 0.791 RESID 115 (Y): CB 38.371 38.371 38.277 0.094 RESID 115 (Y): H 7.939 7.939 7.452 0.487 RESID 116 (I): N 120.412 120.412 121.705 -1.293 RESID 116 (I): HA 3.743 3.743 3.606 0.137 RESID 116 (I): C 175.591 175.591 177.898 -2.307 RESID 116 (I): CA 62.136 62.136 65.378 -3.242 RESID 116 (I): CB 37.227 37.227 36.697 0.530 RESID 116 (I): H 7.892 7.892 8.005 -0.113 RESID 117 (S): N 117.142 117.142 113.595 3.547 RESID 117 (S): HA 4.141 4.141 4.134 0.007 RESID 117 (S): C 174.795 174.795 176.619 -1.824 RESID 117 (S): CA 60.437 60.437 61.789 -1.352 RESID 117 (S): CB 62.987 62.987 62.275 0.712 RESID 117 (S): H 8.127 8.127 8.764 -0.637 RESID 118 (T): N 115.779 115.779 118.099 -2.320 RESID 118 (T): HA 3.987 3.987 4.342 -0.355 RESID 118 (T): C 174.025 174.025 176.641 -2.616 RESID 118 (T): CA 64.026 64.026 64.218 -0.192 RESID 118 (T): CB 68.953 68.953 69.096 -0.143 RESID 118 (T): H 7.872 7.872 7.670 0.202 RESID 119 (L): N 122.845 122.845 124.332 -1.487 RESID 119 (L): HA 4.048 4.048 3.682 0.366 RESID 119 (L): C 176.246 176.246 177.311 -1.065 RESID 119 (L): CA 56.081 56.081 57.896 -1.815 RESID 119 (L): CB 42.205 42.205 42.034 0.171 RESID 119 (L): H 7.679 7.679 8.538 -0.859 RESID 120 (M): N 117.447 117.447 110.641 6.806 RESID 120 (M): HA 4.243 4.243 4.485 -0.242 RESID 120 (M): C 174.594 174.594 176.287 -1.693 RESID 120 (M): CA 55.470 55.470 55.825 -0.354 RESID 120 (M): CB 32.606 32.606 32.156 0.451 RESID 120 (M): H 7.812 7.812 8.007 -0.195 RESID 121 (K): N 121.578 121.578 119.366 2.212 RESID 121 (K): HA 4.235 4.235 4.405 -0.170 RESID 121 (K): C 174.539 174.539 176.101 -1.562 RESID 121 (K): CA 56.481 56.481 55.602 0.879 RESID 121 (K): CB 32.966 32.966 33.876 -0.910 RESID 121 (K): H 7.790 7.790 7.697 0.093 N HA C CA CB H RESID 3 (E): -3.042 -0.777 -0.591 2.229 0.283 -0.178 RESID 4 (Y): -7.930 -0.013 -1.147 -2.456 -0.445 0.153 RESID 5 (S): 5.713 -0.299 -0.231 0.461 -1.554 -0.556 RESID 6 (P): ----- -0.194 ----- 1.564 0.111 ----- RESID 8 (R): ----- -0.262 ----- 0.443 0.710 ----- RESID 9 (H): -1.440 -0.080 -1.268 -0.070 0.129 -1.164 RESID 10 (D): 1.956 -0.418 -1.779 0.270 0.442 0.242 RESID 11 (V): -2.290 -0.571 -2.560 -0.100 0.223 0.255 RESID 12 (A): 0.483 0.006 -0.193 -0.252 -0.539 -0.635 RESID 13 (Q): 0.627 -0.117 -2.418 -0.763 -0.783 -0.231 RESID 14 (L): -0.119 -0.720 -1.332 -0.921 -0.159 -1.046 RESID 15 (K): 1.356 -0.079 -2.530 1.205 1.569 0.377 RESID 16 (F): -1.511 -0.196 -0.546 -0.269 0.315 0.047 RESID 17 (L): 1.452 -0.384 -1.332 -0.327 1.423 -0.315 RESID 18 (C): -2.797 -0.037 -0.258 2.108 1.098 -0.652 RESID 19 (E): 3.340 -0.193 -2.963 0.029 0.039 -0.201 RESID 20 (S): 0.938 -0.236 -1.876 0.020 -0.660 -0.422 RESID 21 (L): -2.232 -0.170 -2.369 -0.307 -0.506 -0.367 RESID 22 (Y): -0.150 -0.056 -2.708 0.019 -1.000 -1.981 RESID 23 (D): 0.732 -0.525 0.210 -0.329 -1.038 0.257 RESID 24 (E): 0.521 -0.038 -1.072 -0.801 -0.370 0.426 RESID 25 (G): 2.915 ----- -2.226 0.271 ----- -0.381 RESID 26 (I): -1.407 0.045 -0.311 -1.608 -1.379 0.377 RESID 27 (A): -0.023 -0.078 -0.905 -0.565 -0.534 -0.947 RESID 28 (T): 0.758 -0.477 -2.814 -0.260 -0.840 -0.201 RESID 29 (L): -0.641 -0.274 -1.975 -0.528 0.703 -1.390 RESID 30 (G): ----- ----- ----- -0.382 ----- ----- RESID 31 (D): 0.032 -0.367 1.206 1.127 -2.483 0.345 RESID 32 (S): 3.157 -0.778 4.351 1.517 -1.367 -0.171 RESID 33 (H): ----- 0.274 ----- -2.813 -0.227 ----- RESID 34 (H): 3.796 -0.184 ----- -0.010 -0.007 0.307 RESID 35 (G): 2.029 ----- -1.560 -1.070 ----- -0.627 RESID 36 (W): 0.509 -0.440 -1.144 -1.011 -1.206 -0.249 RESID 37 (V): 9.169 -0.700 -1.720 1.485 -0.018 -0.304 RESID 38 (N): 1.987 -0.729 -1.564 1.676 -0.936 -1.436 RESID 39 (D): 1.598 -0.451 -2.419 -1.168 -0.453 -0.315 RESID 40 (P): ----- -0.338 ----- -0.686 0.748 ----- RESID 41 (T): 1.914 -0.191 -1.258 1.192 0.321 0.168 RESID 42 (S): 1.207 0.102 -2.375 0.287 0.103 -0.277 RESID 43 (A): -1.916 -0.080 -0.773 0.194 -0.346 -0.119 RESID 44 (V): -0.575 0.131 -1.503 -0.621 0.219 0.483 RESID 45 (N): 3.192 0.323 -1.876 0.350 -0.223 -0.274 RESID 46 (L): 1.448 0.052 -0.535 -0.387 -0.718 -0.575 RESID 47 (Q): 0.203 0.064 -0.947 -0.640 -0.554 0.337 RESID 48 (L): 2.526 -0.082 -1.388 -0.230 0.301 -1.195 RESID 49 (N): -0.693 -0.108 -0.559 -1.254 -0.700 -0.413 RESID 50 (D): -0.593 -0.316 -1.433 -0.087 -0.583 -0.634 RESID 51 (L): 2.330 0.299 -1.747 -1.310 -1.080 -0.859 RESID 52 (I): 1.393 -0.204 -1.899 1.165 0.534 -0.527 RESID 53 (E): -1.041 -0.098 -0.848 -0.185 -0.099 0.109 RESID 54 (H): -0.075 -0.044 -0.706 -0.079 0.331 -0.464 RESID 55 (I): 1.626 -0.460 -1.482 0.759 -0.625 -0.282 RESID 56 (A): -0.272 -0.166 -0.050 -0.028 -0.441 0.428 RESID 57 (S): -1.425 -0.046 -1.082 -0.384 -0.599 -0.851 RESID 58 (F): 1.142 -0.342 0.547 1.234 0.100 0.066 RESID 59 (V): 0.480 0.619 -2.340 -0.659 0.115 0.325 RESID 60 (M): 1.658 0.085 -1.079 -0.595 -0.377 -0.694 RESID 61 (S): -1.382 -0.136 ----- 0.419 0.054 -0.498 RESID 62 (F): 2.634 -0.480 ----- 0.407 1.714 0.620 RESID 63 (K): -0.818 -0.441 -1.675 0.284 0.815 0.030 RESID 64 (I): -3.631 -0.196 -1.941 -1.336 0.347 -1.233 RESID 65 (K): 1.150 -0.645 -2.062 0.157 -0.398 -0.477 RESID 66 (Y): -3.385 0.028 -0.840 -0.554 -2.545 0.324 RESID 67 (P): ----- 0.061 ----- -0.681 -0.043 ----- RESID 68 (D): -0.021 0.289 -1.893 -1.114 -0.076 0.087 RESID 69 (D): 4.582 0.466 -3.547 0.146 0.191 -0.808 RESID 70 (G): -1.084 ----- -1.658 -0.231 ----- 0.097 RESID 71 (D): -2.170 -0.121 -1.185 -0.332 -1.134 0.731 RESID 72 (L): -0.188 -0.082 -1.615 -0.326 0.058 -0.108 RESID 73 (S): -2.155 -0.270 -2.116 0.616 0.072 -0.143 RESID 74 (E): -2.829 0.072 -0.613 -0.390 -0.171 0.122 RESID 75 (L): 1.698 0.175 -1.083 -0.306 0.318 -0.704 RESID 76 (V): 0.316 0.010 -1.552 0.460 0.490 -0.178 RESID 77 (E): -1.393 -0.152 -1.554 0.900 0.079 -0.650 RESID 78 (E): 1.730 0.014 -2.401 -0.254 0.203 -0.708 RESID 79 (Y): -0.822 0.289 0.227 -0.623 0.431 -0.108 RESID 80 (L): 4.949 -0.204 -1.675 0.346 -0.442 0.265 RESID 81 (D): 2.133 0.075 -0.354 -0.313 -0.089 -0.518 RESID 82 (D): 0.779 0.011 -0.683 0.148 0.244 0.350 RESID 83 (T): 0.824 -0.089 -2.737 0.395 -1.070 -0.317 RESID 84 (Y): -0.868 -0.349 0.242 -0.146 -0.079 -0.174 RESID 85 (T): 0.550 -0.529 -1.967 -0.100 -0.035 -0.072 RESID 86 (L): -0.373 -0.313 -2.937 0.896 1.398 -0.954 RESID 87 (F): -6.359 -0.118 -3.506 0.316 0.996 -0.981 RESID 88 (S): -0.702 0.131 -1.717 -1.283 0.178 -0.760 RESID 89 (S): -0.624 -0.022 -1.910 -0.306 0.228 -0.636 RESID 90 (Y): -0.610 -0.163 -2.281 -2.140 -1.200 0.126 RESID 91 (G): 7.062 ----- -2.800 0.998 ----- -0.290 RESID 92 (I): -0.635 0.022 -1.894 -0.477 0.668 -0.293 RESID 93 (N): -0.813 0.112 -2.192 -1.125 0.727 0.112 RESID 94 (D): -5.691 0.112 ----- -0.234 0.462 -0.188 RESID 95 (P): ----- -0.074 ----- 0.396 -0.643 ----- RESID 96 (E): -0.055 -0.276 -1.403 0.414 0.018 -0.478 RESID 97 (L): 3.373 0.173 -1.640 -0.078 0.036 -0.749 RESID 98 (Q): -0.812 -0.016 -1.120 0.059 0.389 -0.409 RESID 99 (R): -0.742 -0.073 -2.281 -0.209 0.354 -0.292 RESID 100 (W): -2.396 -0.297 -2.847 0.394 -0.123 -0.544 RESID 101 (Q): -1.557 -0.376 -1.316 -0.560 0.004 -0.468 RESID 102 (K): -0.085 -0.005 -0.702 -1.307 -0.388 -0.619 RESID 103 (T): 4.647 -0.251 -2.040 -0.596 -0.888 0.140 RESID 104 (K): 1.522 -0.169 -2.047 1.391 -0.871 -0.048 RESID 105 (E): -0.774 -0.421 -1.241 0.172 -0.230 -0.006 RESID 106 (R): 0.893 -0.252 -1.165 0.853 0.817 -0.575 RESID 107 (L): 0.734 0.012 -2.806 -1.184 -0.831 -0.168 RESID 108 (F): -0.137 -0.462 -0.229 -0.266 -1.695 0.630 RESID 109 (R): 2.158 -0.021 -0.855 0.828 0.280 -0.374 RESID 110 (L): 2.431 0.110 -0.749 1.293 0.146 -0.484 RESID 111 (F): -1.745 0.211 -2.174 -0.500 0.998 -0.648 RESID 112 (S): -2.061 -0.093 -1.923 -0.726 -0.276 -0.468 RESID 113 (G): 1.556 ----- -0.718 0.269 ----- 0.065 RESID 114 (E): 0.125 -0.110 -1.270 1.252 0.502 0.620 RESID 115 (Y): 2.789 -0.347 -2.897 0.791 0.094 0.487 RESID 116 (I): -1.293 0.137 -2.307 -3.242 0.530 -0.113 RESID 117 (S): 3.547 0.007 -1.824 -1.352 0.712 -0.637 RESID 118 (T): -2.320 -0.355 -2.616 -0.192 -0.143 0.202 RESID 119 (L): -1.487 0.366 -1.065 -1.815 0.171 -0.859 RESID 120 (M): 6.806 -0.242 -1.693 -0.354 0.451 -0.195 RESID 121 (K): 2.212 -0.170 -1.562 0.879 -0.910 0.093 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 112 Average Difference: -0.367 +/- 2.508 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 125 Average Difference: 0.140 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.784 ppm Count: 108 Average Difference: 1.444 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 119 Average Difference: 0.110 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 0.750 ppm Count: 113 Average Difference: 0.119 +/- 0.744 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 112 Average Difference: 0.271 +/- 0.491 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 122.471 0.478 RESID 2 (D): HA 4.444 4.444 4.977 -0.533 RESID 2 (D): C 174.891 174.891 176.118 -1.227 RESID 2 (D): CA 53.622 53.622 54.156 -0.533 RESID 2 (D): CB 41.319 41.319 41.631 -0.312 RESID 2 (D): H 8.386 8.386 8.479 -0.093 RESID 3 (E): N 119.296 119.296 120.460 -1.164 RESID 3 (E): HA 3.864 3.864 4.161 -0.297 RESID 3 (E): C 175.006 175.006 176.952 -1.946 RESID 3 (E): CA 58.073 58.073 57.734 0.339 RESID 3 (E): CB 29.567 29.567 29.706 -0.139 RESID 3 (E): H 8.601 8.601 8.514 0.087 RESID 4 (Y): N 118.038 118.038 120.032 -1.994 RESID 4 (Y): HA 4.453 4.453 4.846 -0.393 RESID 4 (Y): C 174.761 174.761 174.993 -0.232 RESID 4 (Y): CA 57.574 57.574 58.505 -0.931 RESID 4 (Y): CB 38.995 38.995 39.740 -0.745 RESID 4 (Y): H 8.049 8.049 8.114 -0.065 RESID 5 (S): N 118.519 118.519 117.232 1.287 RESID 5 (S): HA 4.444 4.444 4.870 -0.426 RESID 5 (S): C 171.907 171.907 171.929 -0.022 RESID 5 (S): CA 57.173 57.173 56.096 1.077 RESID 5 (S): CB 62.104 62.104 62.760 -0.656 RESID 5 (S): H 7.759 7.759 8.134 -0.375 RESID 6 (P): HA 4.444 4.444 4.789 -0.345 RESID 6 (P): CA 63.597 63.597 62.795 0.802 RESID 6 (P): CB 32.048 32.048 32.153 -0.104 RESID 8 (R): HA 3.788 3.788 4.001 -0.213 RESID 8 (R): CA 59.500 59.500 60.152 -0.652 RESID 8 (R): CB 29.581 29.581 28.976 0.605 RESID 9 (H): N 118.064 118.064 119.121 -1.057 RESID 9 (H): HA 4.282 4.282 4.385 -0.103 RESID 9 (H): C 176.264 176.264 178.039 -1.775 RESID 9 (H): CA 59.043 59.043 60.044 -1.001 RESID 9 (H): CB 30.389 30.389 29.565 0.824 RESID 9 (H): H 7.291 7.291 8.448 -1.157 RESID 10 (D): N 122.089 122.089 120.230 1.859 RESID 10 (D): HA 4.583 4.583 4.876 -0.293 RESID 10 (D): C 177.261 177.261 179.213 -1.952 RESID 10 (D): CA 57.872 57.872 58.071 -0.199 RESID 10 (D): CB 40.569 40.569 40.820 -0.251 RESID 10 (D): H 8.221 8.221 8.373 -0.152 RESID 11 (V): N 119.318 119.318 120.249 -0.931 RESID 11 (V): HA 3.487 3.487 3.844 -0.357 RESID 11 (V): C 175.661 175.661 177.904 -2.243 RESID 11 (V): CA 66.879 66.879 66.894 -0.015 RESID 11 (V): CB 31.426 31.426 31.408 0.018 RESID 11 (V): H 8.850 8.850 8.123 0.727 RESID 12 (A): N 121.749 121.749 122.328 -0.579 RESID 12 (A): HA 3.769 3.769 3.814 -0.045 RESID 12 (A): C 179.484 179.484 179.542 -0.058 RESID 12 (A): CA 55.268 55.268 55.647 -0.379 RESID 12 (A): CB 17.742 17.742 18.044 -0.302 RESID 12 (A): H 7.676 7.676 8.789 -1.113 RESID 13 (Q): N 119.544 119.544 118.947 0.597 RESID 13 (Q): HA 4.007 4.007 4.046 -0.039 RESID 13 (Q): C 176.075 176.075 178.246 -2.171 RESID 13 (Q): CA 58.232 58.232 58.825 -0.593 RESID 13 (Q): CB 27.750 27.750 28.472 -0.722 RESID 13 (Q): H 8.151 8.151 8.726 -0.575 RESID 14 (L): N 121.127 121.127 120.390 0.737 RESID 14 (L): HA 3.556 3.556 4.020 -0.464 RESID 14 (L): C 176.935 176.935 178.901 -1.966 RESID 14 (L): CA 57.724 57.724 57.786 -0.062 RESID 14 (L): CB 41.687 41.687 41.120 0.567 RESID 14 (L): H 7.889 7.889 8.660 -0.771 RESID 15 (K): N 120.458 120.458 119.241 1.217 RESID 15 (K): HA 2.662 2.662 3.283 -0.621 RESID 15 (K): C 176.022 176.022 178.713 -2.691 RESID 15 (K): CA 60.038 60.038 59.783 0.255 RESID 15 (K): CB 32.211 32.211 32.094 0.117 RESID 15 (K): H 8.174 8.174 8.416 -0.242 RESID 16 (F): N 119.257 119.257 119.741 -0.484 RESID 16 (F): HA 4.187 4.187 4.225 -0.038 RESID 16 (F): C 177.917 177.917 177.383 0.534 RESID 16 (F): CA 60.330 60.330 60.352 -0.022 RESID 16 (F): CB 38.494 38.494 38.065 0.429 RESID 16 (F): H 7.855 7.855 8.456 -0.601 RESID 17 (L): N 121.489 121.489 118.918 2.571 RESID 17 (L): HA 3.598 3.598 3.991 -0.393 RESID 17 (L): C 177.988 177.988 178.818 -0.830 RESID 17 (L): CA 57.962 57.962 58.346 -0.384 RESID 17 (L): CB 41.698 41.698 40.090 1.608 RESID 17 (L): H 8.560 8.560 7.494 1.066 RESID 18 (C): N 116.216 116.216 120.036 -3.820 RESID 18 (C): HA 4.235 4.235 4.172 0.063 RESID 18 (C): C 176.987 176.987 177.604 -0.617 RESID 18 (C): CA 65.574 65.574 63.348 2.226 RESID 18 (C): CB 27.304 27.304 26.331 0.973 RESID 18 (C): H 8.194 8.194 7.956 0.238 RESID 19 (E): N 123.947 123.947 120.668 3.279 RESID 19 (E): HA 3.885 3.885 4.179 -0.294 RESID 19 (E): C 176.436 176.436 179.516 -3.080 RESID 19 (E): CA 59.886 59.886 59.875 0.011 RESID 19 (E): CB 29.281 29.281 29.370 -0.090 RESID 19 (E): H 8.842 8.842 9.135 -0.293 RESID 20 (S): N 116.500 116.500 115.988 0.512 RESID 20 (S): HA 4.056 4.056 4.334 -0.278 RESID 20 (S): C 174.835 174.835 176.851 -2.016 RESID 20 (S): CA 61.729 61.729 61.603 0.126 RESID 20 (S): CB 62.360 62.360 63.061 -0.701 RESID 20 (S): H 8.198 8.198 8.723 -0.525 RESID 21 (L): N 121.186 121.186 124.114 -2.928 RESID 21 (L): HA 3.911 3.911 3.969 -0.058 RESID 21 (L): C 175.905 175.905 178.530 -2.625 RESID 21 (L): CA 57.953 57.953 58.587 -0.634 RESID 21 (L): CB 41.609 41.609 41.964 -0.355 RESID 21 (L): H 7.970 7.970 8.504 -0.534 RESID 22 (Y): N 119.690 119.690 119.291 0.399 RESID 22 (Y): HA 4.318 4.318 4.326 -0.008 RESID 22 (Y): C 175.453 175.453 178.467 -3.014 RESID 22 (Y): CA 62.240 62.240 62.170 0.070 RESID 22 (Y): CB 37.143 37.143 38.429 -1.286 RESID 22 (Y): H 7.473 7.473 9.015 -1.542 RESID 23 (D): N 118.291 118.291 118.325 -0.034 RESID 23 (D): HA 4.047 4.047 4.612 -0.565 RESID 23 (D): C 178.796 178.796 178.551 0.245 RESID 23 (D): CA 57.284 57.284 57.632 -0.348 RESID 23 (D): CB 39.883 39.883 41.206 -1.323 RESID 23 (D): H 8.249 8.249 8.339 -0.090 RESID 24 (E): N 120.605 120.605 119.686 0.919 RESID 24 (E): HA 3.931 3.931 3.975 -0.044 RESID 24 (E): C 178.457 178.457 179.028 -0.571 RESID 24 (E): CA 58.561 58.561 59.343 -0.782 RESID 24 (E): CB 28.922 28.922 29.084 -0.162 RESID 24 (E): H 8.347 8.347 8.623 -0.276 RESID 25 (G): N 111.777 111.777 108.629 3.148 RESID 25 (G): C 173.906 173.906 176.350 -2.444 RESID 25 (G): CA 47.468 47.468 47.295 0.173 RESID 25 (G): H 8.701 8.701 8.983 -0.282 RESID 26 (I): N 122.263 122.263 123.577 -1.314 RESID 26 (I): HA 3.757 3.757 3.854 -0.097 RESID 26 (I): C 178.116 178.116 178.209 -0.093 RESID 26 (I): CA 62.231 62.231 63.163 -0.932 RESID 26 (I): CB 35.688 35.688 37.022 -1.334 RESID 26 (I): H 8.717 8.717 7.630 1.087 RESID 27 (A): N 122.092 122.092 122.634 -0.542 RESID 27 (A): HA 3.960 3.960 4.006 -0.046 RESID 27 (A): C 178.428 178.428 179.884 -1.456 RESID 27 (A): CA 54.493 54.493 55.791 -1.298 RESID 27 (A): CB 18.050 18.050 18.273 -0.223 RESID 27 (A): H 7.672 7.672 8.988 -1.316 RESID 28 (T): N 115.031 115.031 116.430 -1.399 RESID 28 (T): HA 3.734 3.734 4.190 -0.456 RESID 28 (T): C 174.403 174.403 176.894 -2.491 RESID 28 (T): CA 65.750 65.750 67.125 -1.375 RESID 28 (T): CB 68.530 68.530 68.608 -0.078 RESID 28 (T): H 7.554 7.554 8.313 -0.759 RESID 29 (L): N 121.356 121.356 120.482 0.874 RESID 29 (L): HA 3.810 3.810 4.205 -0.395 RESID 29 (L): C 176.694 176.694 179.336 -2.642 RESID 29 (L): CA 56.494 56.494 57.480 -0.986 RESID 29 (L): CB 42.179 42.179 41.520 0.659 RESID 29 (L): H 7.580 7.580 8.782 -1.202 RESID 30 (G): CA 44.903 44.903 46.064 -1.161 RESID 31 (D): N 119.983 119.983 121.546 -1.563 RESID 31 (D): HA 4.563 4.563 4.521 0.042 RESID 31 (D): C 175.609 175.609 176.089 -0.480 RESID 31 (D): CA 53.883 53.883 55.149 -1.266 RESID 31 (D): CB 41.558 41.558 42.038 -0.480 RESID 31 (D): H 8.017 8.017 7.844 0.173 RESID 32 (S): N 118.027 118.027 112.482 5.545 RESID 32 (S): HA 4.191 4.191 4.304 -0.113 RESID 32 (S): C 178.747 178.747 174.965 3.782 RESID 32 (S): CA 59.247 59.247 58.960 0.287 RESID 32 (S): CB 63.224 63.224 61.452 1.772 RESID 32 (S): H 8.284 8.284 7.743 0.541 RESID 33 (H): HA 4.345 4.345 4.465 -0.120 RESID 33 (H): CA 57.029 57.029 59.617 -2.588 RESID 33 (H): CB 29.559 29.559 29.705 -0.146 RESID 34 (H): N 117.885 117.885 115.462 2.423 RESID 34 (H): HA 4.484 4.484 4.453 0.031 RESID 34 (H): CA 55.947 55.947 56.431 -0.484 RESID 34 (H): CB 29.767 29.767 30.738 -0.970 RESID 34 (H): H 7.896 7.896 8.036 -0.140 RESID 35 (G): N 108.681 108.681 105.912 2.769 RESID 35 (G): C 172.466 172.466 174.025 -1.559 RESID 35 (G): CA 45.299 45.299 45.725 -0.426 RESID 35 (G): H 7.864 7.864 8.722 -0.858 RESID 36 (W): N 120.973 120.973 119.997 0.976 RESID 36 (W): HA 4.494 4.494 4.720 -0.226 RESID 36 (W): C 174.594 174.594 175.710 -1.116 RESID 36 (W): CA 57.866 57.866 58.968 -1.102 RESID 36 (W): CB 29.587 29.587 30.797 -1.210 RESID 36 (W): H 7.809 7.809 8.093 -0.284 RESID 37 (V): N 122.778 122.778 111.023 11.755 RESID 37 (V): HA 3.787 3.787 4.513 -0.726 RESID 37 (V): C 173.396 173.396 174.013 -0.617 RESID 37 (V): CA 61.284 61.284 59.809 1.475 RESID 37 (V): CB 33.534 33.534 34.756 -1.222 RESID 37 (V): H 7.712 7.712 7.650 0.062 RESID 38 (N): N 121.869 121.869 120.056 1.813 RESID 38 (N): HA 4.235 4.235 4.786 -0.551 RESID 38 (N): C 172.186 172.186 174.863 -2.677 RESID 38 (N): CA 54.070 54.070 52.727 1.343 RESID 38 (N): CB 40.629 40.629 39.164 1.465 RESID 38 (N): H 7.768 7.768 8.575 -0.807 RESID 39 (D): N 123.332 123.332 127.461 -4.129 RESID 39 (D): HA 4.859 4.859 4.539 0.320 RESID 39 (D): C 173.301 173.301 176.579 -3.278 RESID 39 (D): CA 49.860 49.860 52.679 -2.819 RESID 39 (D): CB 41.708 41.708 41.874 -0.166 RESID 39 (D): H 8.300 8.300 8.198 0.102 RESID 40 (P): HA 4.156 4.156 4.382 -0.226 RESID 40 (P): CA 63.934 63.934 64.826 -0.892 RESID 40 (P): CB 32.892 32.892 32.030 0.862 RESID 41 (T): N 107.824 107.824 111.097 -3.273 RESID 41 (T): HA 4.191 4.191 4.235 -0.044 RESID 41 (T): C 173.405 173.405 174.916 -1.511 RESID 41 (T): CA 61.283 61.283 63.075 -1.792 RESID 41 (T): CB 69.351 69.351 69.026 0.325 RESID 41 (T): H 7.923 7.923 8.295 -0.372 RESID 42 (S): N 118.745 118.745 117.424 1.321 RESID 42 (S): HA 4.187 4.187 4.289 -0.102 RESID 42 (S): C 172.750 172.750 175.591 -2.841 RESID 42 (S): CA 58.320 58.320 58.270 0.049 RESID 42 (S): CB 64.569 64.569 64.088 0.481 RESID 42 (S): H 7.705 7.705 7.650 0.055 RESID 43 (A): N 124.591 124.591 128.635 -4.044 RESID 43 (A): HA 3.960 3.960 3.888 0.072 RESID 43 (A): C 178.795 178.795 179.107 -0.312 RESID 43 (A): CA 55.136 55.136 55.438 -0.302 RESID 43 (A): CB 18.144 18.144 18.352 -0.207 RESID 43 (A): H 8.540 8.540 8.746 -0.206 RESID 44 (V): N 115.734 115.734 116.464 -0.730 RESID 44 (V): HA 3.719 3.719 3.428 0.291 RESID 44 (V): C 176.057 176.057 177.682 -1.625 RESID 44 (V): CA 64.702 64.702 65.825 -1.123 RESID 44 (V): CB 31.735 31.735 31.155 0.580 RESID 44 (V): H 7.836 7.836 7.507 0.329 RESID 45 (N): N 123.038 123.038 118.861 4.177 RESID 45 (N): HA 4.044 4.044 4.302 -0.258 RESID 45 (N): C 176.022 176.022 177.807 -1.785 RESID 45 (N): CA 56.835 56.835 56.146 0.689 RESID 45 (N): CB 37.721 37.721 38.359 -0.638 RESID 45 (N): H 7.709 7.709 7.403 0.306 RESID 46 (L): N 122.005 122.005 121.161 0.844 RESID 46 (L): HA 3.926 3.926 3.780 0.146 RESID 46 (L): C 178.192 178.192 179.095 -0.903 RESID 46 (L): CA 58.043 58.043 58.509 -0.466 RESID 46 (L): CB 40.830 40.830 41.597 -0.767 RESID 46 (L): H 8.239 8.239 8.669 -0.430 RESID 47 (Q): N 119.394 119.394 118.160 1.234 RESID 47 (Q): HA 3.971 3.971 3.849 0.122 RESID 47 (Q): C 177.762 177.762 178.844 -1.082 RESID 47 (Q): CA 58.691 58.691 59.188 -0.497 RESID 47 (Q): CB 28.127 28.127 28.581 -0.454 RESID 47 (Q): H 7.825 7.825 8.491 -0.666 RESID 48 (L): N 122.808 122.808 119.321 3.487 RESID 48 (L): HA 3.743 3.743 3.783 -0.040 RESID 48 (L): C 177.366 177.366 178.625 -1.259 RESID 48 (L): CA 58.274 58.274 58.285 -0.011 RESID 48 (L): CB 41.459 41.459 40.796 0.663 RESID 48 (L): H 7.625 7.625 8.509 -0.884 RESID 49 (N): N 117.784 117.784 117.775 0.009 RESID 49 (N): HA 4.286 4.286 4.340 -0.054 RESID 49 (N): C 176.893 176.893 176.989 -0.096 RESID 49 (N): CA 56.136 56.136 56.561 -0.425 RESID 49 (N): CB 37.610 37.610 38.327 -0.717 RESID 49 (N): H 7.797 7.797 8.778 -0.981 RESID 50 (D): N 120.887 120.887 121.184 -0.297 RESID 50 (D): HA 4.304 4.304 4.420 -0.116 RESID 50 (D): C 177.452 177.452 178.202 -0.750 RESID 50 (D): CA 57.387 57.387 57.277 0.110 RESID 50 (D): CB 40.590 40.590 41.236 -0.646 RESID 50 (D): H 7.868 7.868 8.379 -0.511 RESID 51 (L): N 123.117 123.117 121.728 1.389 RESID 51 (L): HA 4.158 4.158 3.606 0.552 RESID 51 (L): C 177.345 177.345 179.556 -2.211 RESID 51 (L): CA 57.964 57.964 58.343 -0.379 RESID 51 (L): CB 41.001 41.001 41.962 -0.961 RESID 51 (L): H 7.627 7.627 8.464 -0.837 RESID 52 (I): N 120.007 120.007 118.329 1.678 RESID 52 (I): HA 3.367 3.367 3.486 -0.119 RESID 52 (I): C 176.246 176.246 177.842 -1.596 RESID 52 (I): CA 67.020 67.020 66.092 0.928 RESID 52 (I): CB 38.182 38.182 37.489 0.693 RESID 52 (I): H 8.309 8.309 8.771 -0.462 RESID 53 (E): N 117.619 117.619 119.450 -1.831 RESID 53 (E): HA 3.931 3.931 3.896 0.035 RESID 53 (E): C 178.193 178.193 178.905 -0.712 RESID 53 (E): CA 59.453 59.453 59.976 -0.523 RESID 53 (E): CB 29.348 29.348 29.523 -0.175 RESID 53 (E): H 7.965 7.965 7.810 0.155 RESID 54 (H): N 120.335 120.335 119.794 0.541 RESID 54 (H): HA 4.312 4.312 4.399 -0.087 RESID 54 (H): C 177.331 177.331 178.112 -0.781 RESID 54 (H): CA 59.562 59.562 59.303 0.259 RESID 54 (H): CB 30.197 30.197 29.497 0.701 RESID 54 (H): H 8.117 8.117 8.820 -0.703 RESID 55 (I): N 120.694 120.694 120.994 -0.300 RESID 55 (I): HA 3.439 3.439 3.552 -0.113 RESID 55 (I): C 176.281 176.281 177.470 -1.189 RESID 55 (I): CA 65.951 65.951 64.454 1.497 RESID 55 (I): CB 37.029 37.029 37.521 -0.492 RESID 55 (I): H 8.655 8.655 8.517 0.138 RESID 56 (A): N 123.896 123.896 123.922 -0.026 RESID 56 (A): HA 3.761 3.761 3.816 -0.055 RESID 56 (A): C 179.581 179.581 179.282 0.299 RESID 56 (A): CA 55.612 55.612 55.698 -0.086 RESID 56 (A): CB 17.649 17.649 18.126 -0.477 RESID 56 (A): H 9.063 9.063 8.838 0.225 RESID 57 (S): N 114.014 114.014 115.118 -1.104 RESID 57 (S): HA 4.165 4.165 4.172 -0.007 RESID 57 (S): C 175.540 175.540 176.445 -0.905 RESID 57 (S): CA 61.491 61.491 61.532 -0.041 RESID 57 (S): CB 62.640 62.640 62.618 0.022 RESID 57 (S): H 7.918 7.918 8.771 -0.853 RESID 58 (F): N 125.013 125.013 123.189 1.824 RESID 58 (F): HA 4.018 4.018 4.297 -0.279 RESID 58 (F): C 177.343 177.343 177.147 0.196 RESID 58 (F): CA 61.676 61.676 60.306 1.370 RESID 58 (F): CB 39.184 39.184 39.002 0.182 RESID 58 (F): H 8.024 8.024 7.574 0.450 RESID 59 (V): N 120.373 120.373 120.478 -0.105 RESID 59 (V): HA 3.657 3.657 3.136 0.521 RESID 59 (V): C 175.403 175.403 177.845 -2.442 RESID 59 (V): CA 66.102 66.102 67.345 -1.243 RESID 59 (V): CB 31.438 31.438 31.454 -0.017 RESID 59 (V): H 9.263 9.263 8.795 0.468 RESID 60 (M): N 120.360 120.360 118.801 1.559 RESID 60 (M): HA 4.002 4.002 3.862 0.140 RESID 60 (M): C 177.417 177.417 178.735 -1.318 RESID 60 (M): CA 59.396 59.396 59.532 -0.136 RESID 60 (M): CB 31.986 31.986 32.599 -0.613 RESID 60 (M): H 7.826 7.826 8.840 -1.014 RESID 61 (S): N 113.289 113.289 114.435 -1.146 RESID 61 (S): HA 4.035 4.035 4.187 -0.152 RESID 61 (S): CA 61.619 61.619 61.179 0.439 RESID 61 (S): CB 62.600 62.600 62.768 -0.168 RESID 61 (S): H 7.230 7.230 7.889 -0.659 RESID 62 (F): N 126.395 126.395 124.549 1.846 RESID 62 (F): HA 3.641 3.641 3.950 -0.309 RESID 62 (F): CA 61.944 61.944 61.731 0.213 RESID 62 (F): CB 40.462 40.462 38.771 1.691 RESID 62 (F): H 8.681 8.681 8.740 -0.059 RESID 63 (K): N 116.676 116.676 116.572 0.104 RESID 63 (K): HA 4.032 4.032 4.277 -0.245 RESID 63 (K): C 177.262 177.262 178.217 -0.955 RESID 63 (K): CA 58.688 58.688 58.761 -0.074 RESID 63 (K): CB 32.849 32.849 31.964 0.885 RESID 63 (K): H 8.585 8.585 8.672 -0.087 RESID 64 (I): N 117.020 117.020 118.137 -1.117 RESID 64 (I): HA 3.523 3.523 3.850 -0.327 RESID 64 (I): C 176.151 176.151 177.953 -1.802 RESID 64 (I): CA 62.993 62.993 63.808 -0.815 RESID 64 (I): CB 38.177 38.177 38.158 0.019 RESID 64 (I): H 6.751 6.751 7.797 -1.046 RESID 65 (K): N 120.165 120.165 118.139 2.026 RESID 65 (K): HA 3.439 3.439 4.048 -0.609 RESID 65 (K): C 175.133 175.133 176.840 -1.707 RESID 65 (K): CA 58.955 58.955 58.112 0.843 RESID 65 (K): CB 32.957 32.957 33.248 -0.291 RESID 65 (K): H 7.058 7.058 7.643 -0.585 RESID 66 (Y): N 115.421 115.421 121.651 -6.230 RESID 66 (Y): HA 4.888 4.888 4.803 0.085 RESID 66 (Y): C 173.061 173.061 173.734 -0.673 RESID 66 (Y): CA 54.529 54.529 54.542 -0.013 RESID 66 (Y): CB 36.669 36.669 38.921 -2.252 RESID 66 (Y): H 7.784 7.784 8.276 -0.492 RESID 67 (P): HA 4.357 4.357 4.559 -0.202 RESID 67 (P): CA 64.510 64.510 64.043 0.467 RESID 67 (P): CB 31.905 31.905 32.353 -0.448 RESID 68 (D): N 117.110 117.110 120.605 -3.495 RESID 68 (D): HA 4.727 4.727 4.393 0.334 RESID 68 (D): C 175.024 175.024 176.171 -1.147 RESID 68 (D): CA 54.743 54.743 56.132 -1.389 RESID 68 (D): CB 40.494 40.494 40.382 0.112 RESID 68 (D): H 8.548 8.548 8.694 -0.146 RESID 69 (D): N 122.994 122.994 114.868 8.126 RESID 69 (D): HA 4.991 4.991 4.192 0.799 RESID 69 (D): C 174.782 174.782 176.870 -2.088 RESID 69 (D): CA 54.315 54.315 53.013 1.302 RESID 69 (D): CB 40.163 40.163 39.509 0.654 RESID 69 (D): H 7.545 7.545 8.205 -0.660 RESID 70 (G): N 107.712 107.712 109.580 -1.868 RESID 70 (G): C 173.987 173.987 175.402 -1.415 RESID 70 (G): CA 47.332 47.332 47.638 -0.306 RESID 70 (G): H 7.879 7.879 7.753 0.126 RESID 71 (D): N 119.785 119.785 121.753 -1.968 RESID 71 (D): HA 4.195 4.195 4.269 -0.074 RESID 71 (D): C 177.114 177.114 178.407 -1.293 RESID 71 (D): CA 57.052 57.052 57.048 0.004 RESID 71 (D): CB 39.345 39.345 40.314 -0.969 RESID 71 (D): H 8.447 8.447 8.064 0.383 RESID 72 (L): N 119.776 119.776 121.071 -1.295 RESID 72 (L): HA 3.867 3.867 3.862 0.005 RESID 72 (L): C 176.531 176.531 177.741 -1.210 RESID 72 (L): CA 57.452 57.452 58.400 -0.948 RESID 72 (L): CB 41.735 41.735 41.722 0.013 RESID 72 (L): H 7.562 7.562 7.905 -0.343 RESID 73 (S): N 113.964 113.964 115.733 -1.769 RESID 73 (S): HA 3.605 3.605 3.860 -0.255 RESID 73 (S): C 174.610 174.610 176.556 -1.946 RESID 73 (S): CA 62.161 62.161 61.986 0.175 RESID 73 (S): CB 62.158 62.158 62.077 0.081 RESID 73 (S): H 8.050 8.050 8.238 -0.188 RESID 74 (E): N 119.742 119.742 123.352 -3.610 RESID 74 (E): HA 4.071 4.071 4.138 -0.067 RESID 74 (E): C 178.089 178.089 178.814 -0.725 RESID 74 (E): CA 59.102 59.102 59.457 -0.355 RESID 74 (E): CB 29.213 29.213 29.579 -0.366 RESID 74 (E): H 8.623 8.623 8.529 0.094 RESID 75 (L): N 122.325 122.325 120.904 1.421 RESID 75 (L): HA 4.243 4.243 4.018 0.225 RESID 75 (L): C 177.962 177.962 178.819 -0.857 RESID 75 (L): CA 57.380 57.380 57.567 -0.187 RESID 75 (L): CB 41.404 41.404 41.328 0.076 RESID 75 (L): H 7.255 7.255 8.223 -0.968 RESID 76 (V): N 119.514 119.514 119.645 -0.131 RESID 76 (V): HA 3.587 3.587 3.511 0.076 RESID 76 (V): C 176.909 176.909 178.110 -1.201 RESID 76 (V): CA 67.260 67.260 67.438 -0.177 RESID 76 (V): CB 30.943 30.943 31.196 -0.253 RESID 76 (V): H 8.235 8.235 8.864 -0.629 RESID 77 (E): N 118.692 118.692 119.951 -1.259 RESID 77 (E): HA 3.739 3.739 3.909 -0.170 RESID 77 (E): C 177.692 177.692 179.103 -1.411 RESID 77 (E): CA 61.007 61.007 60.169 0.838 RESID 77 (E): CB 29.157 29.157 29.195 -0.038 RESID 77 (E): H 8.204 8.204 8.644 -0.440 RESID 78 (E): N 121.945 121.945 120.450 1.495 RESID 78 (E): HA 4.028 4.028 4.052 -0.024 RESID 78 (E): C 176.559 176.559 178.987 -2.428 RESID 78 (E): CA 59.574 59.574 59.524 0.050 RESID 78 (E): CB 29.885 29.885 29.669 0.216 RESID 78 (E): H 8.058 8.058 8.482 -0.424 RESID 79 (Y): N 119.945 119.945 121.824 -1.879 RESID 79 (Y): HA 4.400 4.400 4.261 0.139 RESID 79 (Y): C 178.365 178.365 178.318 0.047 RESID 79 (Y): CA 60.101 60.101 59.585 0.516 RESID 79 (Y): CB 38.638 38.638 38.142 0.496 RESID 79 (Y): H 8.347 8.347 8.883 -0.536 RESID 80 (L): N 123.586 123.586 119.773 3.813 RESID 80 (L): HA 3.649 3.649 3.816 -0.167 RESID 80 (L): C 177.594 177.594 179.199 -1.605 RESID 80 (L): CA 58.679 58.679 58.635 0.044 RESID 80 (L): CB 40.642 40.642 41.341 -0.699 RESID 80 (L): H 9.113 9.113 9.013 0.100 RESID 81 (D): N 121.522 121.522 119.440 2.082 RESID 81 (D): HA 4.406 4.406 4.464 -0.058 RESID 81 (D): C 178.021 178.021 178.816 -0.795 RESID 81 (D): CA 57.689 57.689 58.012 -0.323 RESID 81 (D): CB 40.642 40.642 40.535 0.107 RESID 81 (D): H 8.228 8.228 8.682 -0.454 RESID 82 (D): N 120.931 120.931 120.259 0.672 RESID 82 (D): HA 4.422 4.422 4.499 -0.077 RESID 82 (D): C 178.342 178.342 179.015 -0.673 RESID 82 (D): CA 57.907 57.907 57.862 0.045 RESID 82 (D): CB 40.833 40.833 40.823 0.010 RESID 82 (D): H 9.139 9.139 8.809 0.330 RESID 83 (T): N 118.686 118.686 118.019 0.667 RESID 83 (T): HA 3.415 3.415 3.801 -0.386 RESID 83 (T): C 173.663 173.663 176.511 -2.848 RESID 83 (T): CA 67.258 67.258 66.997 0.261 RESID 83 (T): CB 68.017 68.017 69.239 -1.222 RESID 83 (T): H 8.394 8.394 8.833 -0.439 RESID 84 (Y): N 122.004 122.004 122.976 -0.972 RESID 84 (Y): HA 3.743 3.743 4.150 -0.407 RESID 84 (Y): C 177.983 177.983 177.911 0.072 RESID 84 (Y): CA 62.107 62.107 61.230 0.877 RESID 84 (Y): CB 38.451 38.451 38.117 0.334 RESID 84 (Y): H 8.561 8.561 9.085 -0.524 RESID 85 (T): N 116.249 116.249 116.171 0.078 RESID 85 (T): HA 3.409 3.409 3.394 0.015 RESID 85 (T): C 174.628 174.628 176.547 -1.919 RESID 85 (T): CA 66.483 66.483 66.175 0.308 RESID 85 (T): CB 68.604 68.604 68.398 0.206 RESID 85 (T): H 8.749 8.749 8.503 0.246 RESID 86 (L): N 121.835 121.835 122.504 -0.669 RESID 86 (L): HA 3.555 3.555 3.761 -0.206 RESID 86 (L): C 176.057 176.057 178.870 -2.813 RESID 86 (L): CA 58.006 58.006 57.756 0.250 RESID 86 (L): CB 41.773 41.773 40.783 0.990 RESID 86 (L): H 7.257 7.257 8.158 -0.901 RESID 87 (F): N 111.264 111.264 116.091 -4.827 RESID 87 (F): HA 3.977 3.977 4.227 -0.250 RESID 87 (F): C 174.687 174.687 178.068 -3.381 RESID 87 (F): CA 60.740 60.740 60.809 -0.069 RESID 87 (F): CB 38.431 38.431 38.428 0.003 RESID 87 (F): H 7.168 7.168 8.254 -1.086 RESID 88 (S): N 112.848 112.848 113.264 -0.416 RESID 88 (S): HA 4.207 4.207 4.253 -0.046 RESID 88 (S): C 172.760 172.760 173.986 -1.226 RESID 88 (S): CA 58.725 58.725 59.679 -0.955 RESID 88 (S): CB 63.342 63.342 63.545 -0.203 RESID 88 (S): H 7.290 7.290 7.841 -0.551 RESID 89 (S): N 116.554 116.554 116.577 -0.023 RESID 89 (S): HA 4.347 4.347 4.414 -0.067 RESID 89 (S): C 172.251 172.251 174.369 -2.118 RESID 89 (S): CA 57.597 57.597 58.390 -0.793 RESID 89 (S): CB 64.426 64.426 63.812 0.614 RESID 89 (S): H 7.064 7.064 7.245 -0.181 RESID 90 (Y): N 122.348 122.348 122.627 -0.279 RESID 90 (Y): HA 4.343 4.343 4.145 0.198 RESID 90 (Y): C 175.043 175.043 175.941 -0.898 RESID 90 (Y): CA 58.972 58.972 61.184 -2.212 RESID 90 (Y): CB 37.626 37.626 38.936 -1.310 RESID 90 (Y): H 8.446 8.446 8.585 -0.139 RESID 91 (G): N 111.349 111.349 102.963 8.386 RESID 91 (G): C 170.874 170.874 173.339 -2.465 RESID 91 (G): CA 44.734 44.734 43.704 1.030 RESID 91 (G): H 7.820 7.820 7.779 0.041 RESID 92 (I): N 121.703 121.703 121.141 0.562 RESID 92 (I): HA 3.878 3.878 3.861 0.017 RESID 92 (I): C 173.956 173.956 176.122 -2.166 RESID 92 (I): CA 60.127 60.127 59.510 0.618 RESID 92 (I): CB 38.442 38.442 36.962 1.480 RESID 92 (I): H 8.032 8.032 8.282 -0.250 RESID 93 (N): N 125.791 125.791 127.568 -1.777 RESID 93 (N): HA 4.914 4.914 4.689 0.225 RESID 93 (N): C 173.468 173.468 175.658 -2.190 RESID 93 (N): CA 51.442 51.442 52.741 -1.299 RESID 93 (N): CB 40.147 40.147 38.843 1.304 RESID 93 (N): H 8.423 8.423 8.345 0.078 RESID 94 (D): N 122.019 122.019 126.397 -4.378 RESID 94 (D): HA 4.491 4.491 4.506 -0.015 RESID 94 (D): CA 59.118 59.118 59.488 -0.370 RESID 94 (D): CB 39.288 39.288 39.492 -0.204 RESID 94 (D): H 8.710 8.710 8.813 -0.103 RESID 95 (P): HA 4.154 4.154 4.269 -0.115 RESID 95 (P): CA 66.554 66.554 66.108 0.447 RESID 95 (P): CB 30.749 30.749 31.368 -0.619 RESID 96 (E): N 117.965 117.965 118.033 -0.068 RESID 96 (E): HA 3.861 3.861 4.080 -0.219 RESID 96 (E): C 177.730 177.730 179.208 -1.478 RESID 96 (E): CA 59.882 59.882 60.038 -0.156 RESID 96 (E): CB 28.838 28.838 28.955 -0.117 RESID 96 (E): H 7.954 7.954 8.505 -0.551 RESID 97 (L): N 124.427 124.427 121.512 2.915 RESID 97 (L): HA 4.109 4.109 3.927 0.182 RESID 97 (L): C 177.211 177.211 178.844 -1.633 RESID 97 (L): CA 58.051 58.051 58.384 -0.333 RESID 97 (L): CB 41.771 41.771 41.667 0.104 RESID 97 (L): H 7.825 7.825 8.316 -0.491 RESID 98 (Q): N 117.195 117.195 117.715 -0.520 RESID 98 (Q): HA 3.990 3.990 4.016 -0.026 RESID 98 (Q): C 177.762 177.762 178.959 -1.197 RESID 98 (Q): CA 58.623 58.623 58.761 -0.138 RESID 98 (Q): CB 28.001 28.001 27.867 0.133 RESID 98 (Q): H 8.481 8.481 8.807 -0.326 RESID 99 (R): N 119.687 119.687 121.327 -1.640 RESID 99 (R): HA 3.922 3.922 4.031 -0.109 RESID 99 (R): C 176.055 176.055 178.423 -2.368 RESID 99 (R): CA 59.613 59.613 59.823 -0.210 RESID 99 (R): CB 30.322 30.322 30.178 0.144 RESID 99 (R): H 7.836 7.836 7.906 -0.070 RESID 100 (W): N 119.762 119.762 122.347 -2.585 RESID 100 (W): HA 4.229 4.229 4.565 -0.336 RESID 100 (W): C 176.004 176.004 178.445 -2.441 RESID 100 (W): CA 62.005 62.005 61.149 0.856 RESID 100 (W): CB 28.948 28.948 29.285 -0.337 RESID 100 (W): H 7.731 7.731 8.972 -1.241 RESID 101 (Q): N 115.464 115.464 116.500 -1.036 RESID 101 (Q): HA 3.485 3.485 3.693 -0.208 RESID 101 (Q): C 177.498 177.498 178.735 -1.237 RESID 101 (Q): CA 59.164 59.164 59.539 -0.375 RESID 101 (Q): CB 28.082 28.082 28.174 -0.092 RESID 101 (Q): H 8.277 8.277 8.891 -0.614 RESID 102 (K): N 119.856 119.856 119.783 0.073 RESID 102 (K): HA 3.912 3.912 3.996 -0.084 RESID 102 (K): C 178.364 178.364 178.932 -0.568 RESID 102 (K): CA 59.179 59.179 60.228 -1.049 RESID 102 (K): CB 31.825 31.825 32.355 -0.530 RESID 102 (K): H 8.047 8.047 7.993 0.054 RESID 103 (T): N 121.217 121.217 116.559 4.658 RESID 103 (T): HA 3.658 3.658 3.837 -0.179 RESID 103 (T): C 174.266 174.266 176.185 -1.919 RESID 103 (T): CA 66.206 66.206 66.502 -0.296 RESID 103 (T): CB 67.515 67.515 68.404 -0.889 RESID 103 (T): H 8.816 8.816 8.596 0.220 RESID 104 (K): N 122.265 122.265 120.323 1.942 RESID 104 (K): HA 3.051 3.051 2.365 0.686 RESID 104 (K): C 176.952 176.952 178.960 -2.008 RESID 104 (K): CA 60.520 60.520 58.947 1.573 RESID 104 (K): CB 30.340 30.340 30.749 -0.409 RESID 104 (K): H 8.258 8.258 8.106 0.152 RESID 105 (E): N 118.912 118.912 119.063 -0.151 RESID 105 (E): HA 3.598 3.598 4.372 -0.774 RESID 105 (E): C 178.038 178.038 179.477 -1.439 RESID 105 (E): CA 59.518 59.518 58.697 0.821 RESID 105 (E): CB 29.032 29.032 29.107 -0.075 RESID 105 (E): H 7.963 7.963 7.553 0.410 RESID 106 (R): N 120.201 120.201 120.624 -0.423 RESID 106 (R): HA 3.696 3.696 3.967 -0.271 RESID 106 (R): C 177.744 177.744 178.740 -0.996 RESID 106 (R): CA 59.994 59.994 59.177 0.817 RESID 106 (R): CB 30.788 30.788 29.994 0.794 RESID 106 (R): H 7.940 7.940 8.407 -0.467 RESID 107 (L): N 120.982 120.982 118.833 2.149 RESID 107 (L): HA 3.745 3.745 3.758 -0.013 RESID 107 (L): C 176.173 176.173 178.445 -2.272 RESID 107 (L): CA 57.437 57.437 58.070 -0.633 RESID 107 (L): CB 40.869 40.869 41.630 -0.762 RESID 107 (L): H 8.242 8.242 8.021 0.221 RESID 108 (F): N 117.793 117.793 116.924 0.869 RESID 108 (F): HA 4.002 4.002 4.561 -0.559 RESID 108 (F): C 177.654 177.654 177.501 0.153 RESID 108 (F): CA 61.189 61.189 61.141 0.048 RESID 108 (F): CB 36.785 36.785 38.295 -1.510 RESID 108 (F): H 8.772 8.772 8.101 0.671 RESID 109 (R): N 121.726 121.726 119.343 2.383 RESID 109 (R): HA 4.006 4.006 4.025 -0.019 RESID 109 (R): C 177.785 177.785 177.559 0.226 RESID 109 (R): CA 59.342 59.342 58.910 0.432 RESID 109 (R): CB 29.798 29.798 29.189 0.609 RESID 109 (R): H 7.865 7.865 7.946 -0.081 RESID 110 (L): N 121.486 121.486 117.823 3.663 RESID 110 (L): HA 4.094 4.094 4.028 0.066 RESID 110 (L): C 178.537 178.537 178.947 -0.410 RESID 110 (L): CA 57.841 57.841 57.682 0.159 RESID 110 (L): CB 40.821 40.821 41.636 -0.815 RESID 110 (L): H 7.338 7.338 7.302 0.036 RESID 111 (F): N 115.883 115.883 117.933 -2.050 RESID 111 (F): HA 4.316 4.316 4.175 0.141 RESID 111 (F): C 175.369 175.369 177.640 -2.271 RESID 111 (F): CA 59.079 59.079 60.072 -0.993 RESID 111 (F): CB 38.511 38.511 38.229 0.282 RESID 111 (F): H 7.584 7.584 7.784 -0.200 RESID 112 (S): N 111.693 111.693 112.929 -1.236 RESID 112 (S): HA 4.329 4.329 4.443 -0.114 RESID 112 (S): C 173.353 173.353 175.048 -1.695 RESID 112 (S): CA 59.050 59.050 59.440 -0.390 RESID 112 (S): CB 63.841 63.841 63.375 0.466 RESID 112 (S): H 7.554 7.554 8.414 -0.860 RESID 113 (G): N 109.665 109.665 108.858 0.807 RESID 113 (G): C 173.407 173.407 174.337 -0.930 RESID 113 (G): CA 45.374 45.374 44.927 0.447 RESID 113 (G): H 7.781 7.781 7.682 0.099 RESID 114 (E): N 121.028 121.028 121.947 -0.919 RESID 114 (E): HA 4.002 4.002 4.411 -0.409 RESID 114 (E): C 175.971 175.971 177.145 -1.174 RESID 114 (E): CA 58.310 58.310 54.132 4.178 RESID 114 (E): CB 30.164 30.164 29.691 0.473 RESID 114 (E): H 8.414 8.414 8.302 0.112 RESID 115 (Y): N 118.828 118.828 117.740 1.088 RESID 115 (Y): HA 4.312 4.312 4.306 0.006 RESID 115 (Y): C 175.248 175.248 178.488 -3.240 RESID 115 (Y): CA 59.734 59.734 59.930 -0.196 RESID 115 (Y): CB 38.371 38.371 37.161 1.210 RESID 115 (Y): H 7.939 7.939 7.569 0.370 RESID 116 (I): N 120.412 120.412 120.296 0.116 RESID 116 (I): HA 3.743 3.743 3.653 0.090 RESID 116 (I): C 175.591 175.591 177.989 -2.398 RESID 116 (I): CA 62.136 62.136 62.959 -0.823 RESID 116 (I): CB 37.227 37.227 36.237 0.990 RESID 116 (I): H 7.892 7.892 7.828 0.064 RESID 117 (S): N 117.142 117.142 115.372 1.770 RESID 117 (S): HA 4.141 4.141 4.091 0.050 RESID 117 (S): C 174.795 174.795 175.997 -1.202 RESID 117 (S): CA 60.437 60.437 61.748 -1.311 RESID 117 (S): CB 62.987 62.987 62.803 0.184 RESID 117 (S): H 8.127 8.127 8.433 -0.306 RESID 118 (T): N 115.779 115.779 115.871 -0.092 RESID 118 (T): HA 3.987 3.987 4.204 -0.217 RESID 118 (T): C 174.025 174.025 176.966 -2.941 RESID 118 (T): CA 64.026 64.026 64.501 -0.475 RESID 118 (T): CB 68.953 68.953 69.002 -0.049 RESID 118 (T): H 7.872 7.872 7.414 0.458 RESID 119 (L): N 122.845 122.845 124.815 -1.970 RESID 119 (L): HA 4.048 4.048 3.775 0.273 RESID 119 (L): C 176.246 176.246 177.590 -1.344 RESID 119 (L): CA 56.081 56.081 58.432 -2.351 RESID 119 (L): CB 42.205 42.205 42.211 -0.006 RESID 119 (L): H 7.679 7.679 8.340 -0.661 RESID 120 (M): N 117.447 117.447 111.644 5.803 RESID 120 (M): HA 4.243 4.243 4.745 -0.502 RESID 120 (M): C 174.594 174.594 176.136 -1.542 RESID 120 (M): CA 55.470 55.470 55.350 0.120 RESID 120 (M): CB 32.606 32.606 31.961 0.645 RESID 120 (M): H 7.812 7.812 8.329 -0.517 RESID 121 (K): N 121.578 121.578 121.444 0.134 RESID 121 (K): HA 4.235 4.235 4.254 -0.019 RESID 121 (K): C 174.539 174.539 177.463 -2.924 RESID 121 (K): CA 56.481 56.481 58.534 -2.053 RESID 121 (K): CB 32.966 32.966 32.967 -0.001 RESID 121 (K): H 7.790 7.790 8.293 -0.503 N HA C CA CB H RESID 3 (E): -1.164 -0.297 -1.946 0.339 -0.139 0.087 RESID 4 (Y): -1.994 -0.393 -0.232 -0.931 -0.745 -0.065 RESID 5 (S): 1.287 -0.426 -0.022 1.077 -0.656 -0.375 RESID 6 (P): ----- -0.345 ----- 0.802 -0.104 ----- RESID 8 (R): ----- -0.213 ----- -0.652 0.605 ----- RESID 9 (H): -1.057 -0.103 -1.775 -1.001 0.824 -1.157 RESID 10 (D): 1.859 -0.293 -1.952 -0.199 -0.251 -0.152 RESID 11 (V): -0.931 -0.357 -2.243 -0.015 0.018 0.727 RESID 12 (A): -0.579 -0.045 -0.058 -0.379 -0.302 -1.113 RESID 13 (Q): 0.597 -0.039 -2.171 -0.593 -0.722 -0.575 RESID 14 (L): 0.737 -0.464 -1.966 -0.062 0.567 -0.771 RESID 15 (K): 1.217 -0.621 -2.691 0.255 0.117 -0.242 RESID 16 (F): -0.484 -0.038 0.534 -0.022 0.429 -0.601 RESID 17 (L): 2.571 -0.393 -0.830 -0.384 1.608 1.066 RESID 18 (C): -3.820 0.063 -0.617 2.226 0.973 0.238 RESID 19 (E): 3.279 -0.294 -3.080 0.011 -0.090 -0.293 RESID 20 (S): 0.512 -0.278 -2.016 0.126 -0.701 -0.525 RESID 21 (L): -2.928 -0.058 -2.625 -0.634 -0.355 -0.534 RESID 22 (Y): 0.399 -0.008 -3.014 0.070 -1.286 -1.542 RESID 23 (D): -0.034 -0.565 0.245 -0.348 -1.323 -0.090 RESID 24 (E): 0.919 -0.044 -0.571 -0.782 -0.162 -0.276 RESID 25 (G): 3.148 ----- -2.444 0.173 ----- -0.282 RESID 26 (I): -1.314 -0.097 -0.093 -0.932 -1.334 1.087 RESID 27 (A): -0.542 -0.046 -1.456 -1.298 -0.223 -1.316 RESID 28 (T): -1.399 -0.456 -2.491 -1.375 -0.078 -0.759 RESID 29 (L): 0.874 -0.395 -2.642 -0.986 0.659 -1.202 RESID 30 (G): ----- ----- ----- -1.161 ----- ----- RESID 31 (D): -1.563 0.042 -0.480 -1.266 -0.480 0.173 RESID 32 (S): 5.545 -0.113 3.782 0.287 1.772 0.541 RESID 33 (H): ----- -0.120 ----- -2.588 -0.146 ----- RESID 34 (H): 2.423 0.031 ----- -0.484 -0.970 -0.140 RESID 35 (G): 2.769 ----- -1.559 -0.426 ----- -0.858 RESID 36 (W): 0.976 -0.226 -1.116 -1.102 -1.210 -0.284 RESID 37 (V): 11.755 -0.726 -0.617 1.475 -1.222 0.062 RESID 38 (N): 1.813 -0.551 -2.677 1.343 1.465 -0.807 RESID 39 (D): -4.129 0.320 -3.278 -2.819 -0.166 0.102 RESID 40 (P): ----- -0.226 ----- -0.892 0.862 ----- RESID 41 (T): -3.273 -0.044 -1.511 -1.792 0.325 -0.372 RESID 42 (S): 1.321 -0.102 -2.841 0.049 0.481 0.055 RESID 43 (A): -4.044 0.072 -0.312 -0.302 -0.207 -0.206 RESID 44 (V): -0.730 0.291 -1.625 -1.123 0.580 0.329 RESID 45 (N): 4.177 -0.258 -1.785 0.689 -0.638 0.306 RESID 46 (L): 0.844 0.146 -0.903 -0.466 -0.767 -0.430 RESID 47 (Q): 1.234 0.122 -1.082 -0.497 -0.454 -0.666 RESID 48 (L): 3.487 -0.040 -1.259 -0.011 0.663 -0.884 RESID 49 (N): 0.009 -0.054 -0.096 -0.425 -0.717 -0.981 RESID 50 (D): -0.297 -0.116 -0.750 0.110 -0.646 -0.511 RESID 51 (L): 1.389 0.552 -2.211 -0.379 -0.961 -0.837 RESID 52 (I): 1.678 -0.119 -1.596 0.928 0.693 -0.462 RESID 53 (E): -1.831 0.035 -0.712 -0.523 -0.175 0.155 RESID 54 (H): 0.541 -0.087 -0.781 0.259 0.701 -0.703 RESID 55 (I): -0.300 -0.113 -1.189 1.497 -0.492 0.138 RESID 56 (A): -0.026 -0.055 0.299 -0.086 -0.477 0.225 RESID 57 (S): -1.104 -0.007 -0.905 -0.041 0.022 -0.853 RESID 58 (F): 1.824 -0.279 0.196 1.370 0.182 0.450 RESID 59 (V): -0.105 0.521 -2.442 -1.243 -0.017 0.468 RESID 60 (M): 1.559 0.140 -1.318 -0.136 -0.613 -1.014 RESID 61 (S): -1.146 -0.152 ----- 0.439 -0.168 -0.659 RESID 62 (F): 1.846 -0.309 ----- 0.213 1.691 -0.059 RESID 63 (K): 0.104 -0.245 -0.955 -0.074 0.885 -0.087 RESID 64 (I): -1.117 -0.327 -1.802 -0.815 0.019 -1.046 RESID 65 (K): 2.026 -0.609 -1.707 0.843 -0.291 -0.585 RESID 66 (Y): -6.230 0.085 -0.673 -0.013 -2.252 -0.492 RESID 67 (P): ----- -0.202 ----- 0.467 -0.448 ----- RESID 68 (D): -3.495 0.334 -1.147 -1.389 0.112 -0.146 RESID 69 (D): 8.126 0.799 -2.088 1.302 0.654 -0.660 RESID 70 (G): -1.868 ----- -1.415 -0.306 ----- 0.126 RESID 71 (D): -1.968 -0.074 -1.293 0.004 -0.969 0.383 RESID 72 (L): -1.295 0.005 -1.210 -0.948 0.013 -0.343 RESID 73 (S): -1.769 -0.255 -1.946 0.175 0.081 -0.188 RESID 74 (E): -3.610 -0.067 -0.725 -0.355 -0.366 0.094 RESID 75 (L): 1.421 0.225 -0.857 -0.187 0.076 -0.968 RESID 76 (V): -0.131 0.076 -1.201 -0.177 -0.253 -0.629 RESID 77 (E): -1.259 -0.170 -1.411 0.838 -0.038 -0.440 RESID 78 (E): 1.495 -0.024 -2.428 0.050 0.216 -0.424 RESID 79 (Y): -1.879 0.139 0.047 0.516 0.496 -0.536 RESID 80 (L): 3.813 -0.167 -1.605 0.044 -0.699 0.100 RESID 81 (D): 2.082 -0.058 -0.795 -0.323 0.107 -0.454 RESID 82 (D): 0.672 -0.077 -0.673 0.045 0.010 0.330 RESID 83 (T): 0.667 -0.386 -2.848 0.261 -1.222 -0.439 RESID 84 (Y): -0.972 -0.407 0.072 0.877 0.334 -0.524 RESID 85 (T): 0.078 0.015 -1.919 0.308 0.206 0.246 RESID 86 (L): -0.669 -0.206 -2.813 0.250 0.990 -0.901 RESID 87 (F): -4.827 -0.250 -3.381 -0.069 0.003 -1.086 RESID 88 (S): -0.416 -0.046 -1.226 -0.955 -0.203 -0.551 RESID 89 (S): -0.023 -0.067 -2.118 -0.793 0.614 -0.181 RESID 90 (Y): -0.279 0.198 -0.898 -2.212 -1.310 -0.139 RESID 91 (G): 8.386 ----- -2.465 1.030 ----- 0.041 RESID 92 (I): 0.562 0.017 -2.166 0.618 1.480 -0.250 RESID 93 (N): -1.777 0.225 -2.190 -1.299 1.304 0.078 RESID 94 (D): -4.378 -0.015 ----- -0.370 -0.204 -0.103 RESID 95 (P): ----- -0.115 ----- 0.447 -0.619 ----- RESID 96 (E): -0.068 -0.219 -1.478 -0.156 -0.117 -0.551 RESID 97 (L): 2.915 0.182 -1.633 -0.333 0.104 -0.491 RESID 98 (Q): -0.520 -0.026 -1.197 -0.138 0.133 -0.326 RESID 99 (R): -1.640 -0.109 -2.368 -0.210 0.144 -0.070 RESID 100 (W): -2.585 -0.336 -2.441 0.856 -0.337 -1.241 RESID 101 (Q): -1.036 -0.208 -1.237 -0.375 -0.092 -0.614 RESID 102 (K): 0.073 -0.084 -0.568 -1.049 -0.530 0.054 RESID 103 (T): 4.658 -0.179 -1.919 -0.296 -0.889 0.220 RESID 104 (K): 1.942 0.686 -2.008 1.573 -0.409 0.152 RESID 105 (E): -0.151 -0.774 -1.439 0.821 -0.075 0.410 RESID 106 (R): -0.423 -0.271 -0.996 0.817 0.794 -0.467 RESID 107 (L): 2.149 -0.013 -2.272 -0.633 -0.762 0.221 RESID 108 (F): 0.869 -0.559 0.153 0.048 -1.510 0.671 RESID 109 (R): 2.383 -0.019 0.226 0.432 0.609 -0.081 RESID 110 (L): 3.663 0.066 -0.410 0.159 -0.815 0.036 RESID 111 (F): -2.050 0.141 -2.271 -0.993 0.282 -0.200 RESID 112 (S): -1.236 -0.114 -1.695 -0.390 0.466 -0.860 RESID 113 (G): 0.807 ----- -0.930 0.447 ----- 0.099 RESID 114 (E): -0.919 -0.409 -1.174 4.178 0.473 0.112 RESID 115 (Y): 1.088 0.006 -3.240 -0.196 1.210 0.370 RESID 116 (I): 0.116 0.090 -2.398 -0.823 0.990 0.064 RESID 117 (S): 1.770 0.050 -1.202 -1.311 0.184 -0.306 RESID 118 (T): -0.092 -0.217 -2.941 -0.475 -0.049 0.458 RESID 119 (L): -1.970 0.273 -1.344 -2.351 -0.006 -0.661 RESID 120 (M): 5.803 -0.502 -1.542 0.120 0.645 -0.517 RESID 121 (K): 0.134 -0.019 -2.924 -2.053 -0.001 -0.503 DATA CS_STAT_INFO N RMS: 2.627 ppm Count: 112 Average Difference: -0.316 +/- 2.620 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 125 Average Difference: 0.100 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.765 ppm Count: 108 Average Difference: 1.419 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 119 Average Difference: 0.165 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 0.725 ppm Count: 113 Average Difference: 0.043 +/- 0.727 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 112 Average Difference: 0.270 +/- 0.504 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 122.752 0.197 RESID 2 (D): HA 4.444 4.444 4.221 0.223 RESID 2 (D): C 174.891 174.891 175.649 -0.758 RESID 2 (D): CA 53.622 53.622 56.184 -2.562 RESID 2 (D): CB 41.319 41.319 40.486 0.833 RESID 2 (D): H 8.386 8.386 8.585 -0.199 RESID 3 (E): N 119.296 119.296 117.458 1.838 RESID 3 (E): HA 3.864 3.864 4.380 -0.516 RESID 3 (E): C 175.006 175.006 175.527 -0.521 RESID 3 (E): CA 58.073 58.073 54.984 3.089 RESID 3 (E): CB 29.567 29.567 32.183 -2.616 RESID 3 (E): H 8.601 8.601 7.885 0.716 RESID 4 (Y): N 118.038 118.038 119.545 -1.507 RESID 4 (Y): HA 4.453 4.453 4.657 -0.204 RESID 4 (Y): C 174.761 174.761 175.746 -0.985 RESID 4 (Y): CA 57.574 57.574 58.794 -1.220 RESID 4 (Y): CB 38.995 38.995 39.624 -0.629 RESID 4 (Y): H 8.049 8.049 8.311 -0.262 RESID 5 (S): N 118.519 118.519 114.717 3.802 RESID 5 (S): HA 4.444 4.444 4.934 -0.489 RESID 5 (S): C 171.907 171.907 171.860 0.047 RESID 5 (S): CA 57.173 57.173 56.204 0.969 RESID 5 (S): CB 62.104 62.104 64.353 -2.249 RESID 5 (S): H 7.759 7.759 7.853 -0.094 RESID 6 (P): HA 4.444 4.444 4.488 -0.044 RESID 6 (P): CA 63.597 63.597 62.928 0.669 RESID 6 (P): CB 32.048 32.048 32.114 -0.065 RESID 8 (R): HA 3.788 3.788 4.027 -0.239 RESID 8 (R): CA 59.500 59.500 60.473 -0.973 RESID 8 (R): CB 29.581 29.581 29.463 0.118 RESID 9 (H): N 118.064 118.064 117.429 0.635 RESID 9 (H): HA 4.282 4.282 4.439 -0.157 RESID 9 (H): C 176.264 176.264 178.032 -1.768 RESID 9 (H): CA 59.043 59.043 60.201 -1.158 RESID 9 (H): CB 30.389 30.389 29.614 0.775 RESID 9 (H): H 7.291 7.291 8.407 -1.116 RESID 10 (D): N 122.089 122.089 120.111 1.978 RESID 10 (D): HA 4.583 4.583 4.871 -0.288 RESID 10 (D): C 177.261 177.261 179.121 -1.860 RESID 10 (D): CA 57.872 57.872 58.206 -0.334 RESID 10 (D): CB 40.569 40.569 41.030 -0.461 RESID 10 (D): H 8.221 8.221 9.011 -0.790 RESID 11 (V): N 119.318 119.318 120.227 -0.909 RESID 11 (V): HA 3.487 3.487 3.915 -0.428 RESID 11 (V): C 175.661 175.661 178.137 -2.476 RESID 11 (V): CA 66.879 66.879 66.213 0.666 RESID 11 (V): CB 31.426 31.426 31.023 0.403 RESID 11 (V): H 8.850 8.850 8.518 0.332 RESID 12 (A): N 121.749 121.749 122.063 -0.314 RESID 12 (A): HA 3.769 3.769 3.530 0.239 RESID 12 (A): C 179.484 179.484 179.508 -0.024 RESID 12 (A): CA 55.268 55.268 55.256 0.012 RESID 12 (A): CB 17.742 17.742 18.064 -0.322 RESID 12 (A): H 7.676 7.676 8.923 -1.247 RESID 13 (Q): N 119.544 119.544 118.804 0.740 RESID 13 (Q): HA 4.007 4.007 4.057 -0.050 RESID 13 (Q): C 176.075 176.075 178.131 -2.056 RESID 13 (Q): CA 58.232 58.232 59.352 -1.120 RESID 13 (Q): CB 27.750 27.750 28.747 -0.997 RESID 13 (Q): H 8.151 8.151 8.800 -0.649 RESID 14 (L): N 121.127 121.127 120.593 0.534 RESID 14 (L): HA 3.556 3.556 3.334 0.222 RESID 14 (L): C 176.935 176.935 177.870 -0.935 RESID 14 (L): CA 57.724 57.724 58.005 -0.281 RESID 14 (L): CB 41.687 41.687 41.615 0.072 RESID 14 (L): H 7.889 7.889 8.465 -0.576 RESID 15 (K): N 120.458 120.458 118.570 1.888 RESID 15 (K): HA 2.662 2.662 2.622 0.040 RESID 15 (K): C 176.022 176.022 178.425 -2.403 RESID 15 (K): CA 60.038 60.038 58.524 1.514 RESID 15 (K): CB 32.211 32.211 30.678 1.533 RESID 15 (K): H 8.174 8.174 7.693 0.481 RESID 16 (F): N 119.257 119.257 120.111 -0.854 RESID 16 (F): HA 4.187 4.187 4.129 0.058 RESID 16 (F): C 177.917 177.917 178.064 -0.147 RESID 16 (F): CA 60.330 60.330 60.318 0.012 RESID 16 (F): CB 38.494 38.494 38.174 0.320 RESID 16 (F): H 7.855 7.855 8.078 -0.223 RESID 17 (L): N 121.489 121.489 118.895 2.594 RESID 17 (L): HA 3.598 3.598 3.778 -0.180 RESID 17 (L): C 177.988 177.988 178.956 -0.968 RESID 17 (L): CA 57.962 57.962 58.311 -0.349 RESID 17 (L): CB 41.698 41.698 40.871 0.827 RESID 17 (L): H 8.560 8.560 8.691 -0.131 RESID 18 (C): N 116.216 116.216 118.590 -2.374 RESID 18 (C): HA 4.235 4.235 4.207 0.028 RESID 18 (C): C 176.987 176.987 177.492 -0.505 RESID 18 (C): CA 65.574 65.574 63.281 2.293 RESID 18 (C): CB 27.304 27.304 25.757 1.547 RESID 18 (C): H 8.194 8.194 8.112 0.082 RESID 19 (E): N 123.947 123.947 120.784 3.163 RESID 19 (E): HA 3.885 3.885 4.319 -0.434 RESID 19 (E): C 176.436 176.436 179.397 -2.961 RESID 19 (E): CA 59.886 59.886 60.178 -0.292 RESID 19 (E): CB 29.281 29.281 29.282 -0.001 RESID 19 (E): H 8.842 8.842 9.073 -0.231 RESID 20 (S): N 116.500 116.500 115.655 0.845 RESID 20 (S): HA 4.056 4.056 4.320 -0.264 RESID 20 (S): C 174.835 174.835 176.744 -1.909 RESID 20 (S): CA 61.729 61.729 61.528 0.201 RESID 20 (S): CB 62.360 62.360 62.959 -0.599 RESID 20 (S): H 8.198 8.198 8.581 -0.383 RESID 21 (L): N 121.186 121.186 124.462 -3.276 RESID 21 (L): HA 3.911 3.911 4.073 -0.162 RESID 21 (L): C 175.905 175.905 178.403 -2.498 RESID 21 (L): CA 57.953 57.953 58.694 -0.741 RESID 21 (L): CB 41.609 41.609 42.062 -0.453 RESID 21 (L): H 7.970 7.970 8.637 -0.667 RESID 22 (Y): N 119.690 119.690 119.935 -0.245 RESID 22 (Y): HA 4.318 4.318 4.294 0.024 RESID 22 (Y): C 175.453 175.453 178.143 -2.690 RESID 22 (Y): CA 62.240 62.240 60.804 1.436 RESID 22 (Y): CB 37.143 37.143 37.789 -0.646 RESID 22 (Y): H 7.473 7.473 9.464 -1.991 RESID 23 (D): N 118.291 118.291 118.433 -0.142 RESID 23 (D): HA 4.047 4.047 4.639 -0.592 RESID 23 (D): C 178.796 178.796 178.843 -0.047 RESID 23 (D): CA 57.284 57.284 57.776 -0.492 RESID 23 (D): CB 39.883 39.883 41.042 -1.159 RESID 23 (D): H 8.249 8.249 7.946 0.303 RESID 24 (E): N 120.605 120.605 120.168 0.437 RESID 24 (E): HA 3.931 3.931 4.027 -0.096 RESID 24 (E): C 178.457 178.457 179.512 -1.055 RESID 24 (E): CA 58.561 58.561 59.531 -0.970 RESID 24 (E): CB 28.922 28.922 29.409 -0.487 RESID 24 (E): H 8.347 8.347 8.814 -0.467 RESID 25 (G): N 111.777 111.777 108.829 2.948 RESID 25 (G): C 173.906 173.906 176.122 -2.216 RESID 25 (G): CA 47.468 47.468 47.191 0.277 RESID 25 (G): H 8.701 8.701 9.087 -0.386 RESID 26 (I): N 122.263 122.263 123.711 -1.448 RESID 26 (I): HA 3.757 3.757 3.727 0.030 RESID 26 (I): C 178.116 178.116 178.301 -0.185 RESID 26 (I): CA 62.231 62.231 63.731 -1.500 RESID 26 (I): CB 35.688 35.688 37.070 -1.382 RESID 26 (I): H 8.717 8.717 8.126 0.591 RESID 27 (A): N 122.092 122.092 121.865 0.227 RESID 27 (A): HA 3.960 3.960 4.089 -0.129 RESID 27 (A): C 178.428 178.428 179.045 -0.617 RESID 27 (A): CA 54.493 54.493 55.330 -0.837 RESID 27 (A): CB 18.050 18.050 18.477 -0.427 RESID 27 (A): H 7.672 7.672 8.771 -1.099 RESID 28 (T): N 115.031 115.031 112.880 2.151 RESID 28 (T): HA 3.734 3.734 4.303 -0.569 RESID 28 (T): C 174.403 174.403 176.906 -2.503 RESID 28 (T): CA 65.750 65.750 65.236 0.514 RESID 28 (T): CB 68.530 68.530 69.539 -1.009 RESID 28 (T): H 7.554 7.554 7.757 -0.203 RESID 29 (L): N 121.356 121.356 121.689 -0.333 RESID 29 (L): HA 3.810 3.810 3.991 -0.181 RESID 29 (L): C 176.694 176.694 177.691 -0.997 RESID 29 (L): CA 56.494 56.494 57.340 -0.846 RESID 29 (L): CB 42.179 42.179 41.821 0.358 RESID 29 (L): H 7.580 7.580 8.678 -1.098 RESID 30 (G): CA 44.903 44.903 44.521 0.382 RESID 31 (D): N 119.983 119.983 121.117 -1.134 RESID 31 (D): HA 4.563 4.563 4.831 -0.268 RESID 31 (D): C 175.609 175.609 174.781 0.828 RESID 31 (D): CA 53.883 53.883 53.072 0.811 RESID 31 (D): CB 41.558 41.558 41.529 0.029 RESID 31 (D): H 8.017 8.017 7.513 0.504 RESID 32 (S): N 118.027 118.027 117.633 0.394 RESID 32 (S): HA 4.191 4.191 4.441 -0.250 RESID 32 (S): C 178.747 178.747 175.955 2.792 RESID 32 (S): CA 59.247 59.247 57.165 2.082 RESID 32 (S): CB 63.224 63.224 62.969 0.254 RESID 32 (S): H 8.284 8.284 8.216 0.068 RESID 33 (H): HA 4.345 4.345 4.443 -0.098 RESID 33 (H): CA 57.029 57.029 57.936 -0.907 RESID 33 (H): CB 29.559 29.559 29.817 -0.258 RESID 34 (H): N 117.885 117.885 117.173 0.712 RESID 34 (H): HA 4.484 4.484 4.743 -0.259 RESID 34 (H): CA 55.947 55.947 55.745 0.202 RESID 34 (H): CB 29.767 29.767 30.448 -0.681 RESID 34 (H): H 7.896 7.896 8.178 -0.282 RESID 35 (G): N 108.681 108.681 105.996 2.685 RESID 35 (G): C 172.466 172.466 173.916 -1.450 RESID 35 (G): CA 45.299 45.299 45.781 -0.482 RESID 35 (G): H 7.864 7.864 8.230 -0.366 RESID 36 (W): N 120.973 120.973 118.944 2.029 RESID 36 (W): HA 4.494 4.494 4.780 -0.286 RESID 36 (W): C 174.594 174.594 175.146 -0.552 RESID 36 (W): CA 57.866 57.866 59.278 -1.412 RESID 36 (W): CB 29.587 29.587 30.875 -1.288 RESID 36 (W): H 7.809 7.809 8.395 -0.586 RESID 37 (V): N 122.778 122.778 115.102 7.676 RESID 37 (V): HA 3.787 3.787 4.413 -0.626 RESID 37 (V): C 173.396 173.396 174.869 -1.473 RESID 37 (V): CA 61.284 61.284 60.140 1.144 RESID 37 (V): CB 33.534 33.534 33.330 0.204 RESID 37 (V): H 7.712 7.712 7.951 -0.239 RESID 38 (N): N 121.869 121.869 120.843 1.026 RESID 38 (N): HA 4.235 4.235 4.820 -0.585 RESID 38 (N): C 172.186 172.186 173.795 -1.609 RESID 38 (N): CA 54.070 54.070 52.523 1.547 RESID 38 (N): CB 40.629 40.629 41.107 -0.478 RESID 38 (N): H 7.768 7.768 9.115 -1.347 RESID 39 (D): N 123.332 123.332 126.149 -2.817 RESID 39 (D): HA 4.859 4.859 4.666 0.193 RESID 39 (D): C 173.301 173.301 176.097 -2.796 RESID 39 (D): CA 49.860 49.860 52.584 -2.724 RESID 39 (D): CB 41.708 41.708 41.857 -0.149 RESID 39 (D): H 8.300 8.300 8.772 -0.472 RESID 40 (P): HA 4.156 4.156 4.336 -0.180 RESID 40 (P): CA 63.934 63.934 64.540 -0.606 RESID 40 (P): CB 32.892 32.892 31.722 1.170 RESID 41 (T): N 107.824 107.824 109.667 -1.843 RESID 41 (T): HA 4.191 4.191 4.277 -0.086 RESID 41 (T): C 173.405 173.405 174.587 -1.182 RESID 41 (T): CA 61.283 61.283 62.331 -1.048 RESID 41 (T): CB 69.351 69.351 69.536 -0.185 RESID 41 (T): H 7.923 7.923 8.250 -0.327 RESID 42 (S): N 118.745 118.745 117.740 1.005 RESID 42 (S): HA 4.187 4.187 4.231 -0.044 RESID 42 (S): C 172.750 172.750 175.601 -2.851 RESID 42 (S): CA 58.320 58.320 58.646 -0.326 RESID 42 (S): CB 64.569 64.569 64.697 -0.128 RESID 42 (S): H 7.705 7.705 7.740 -0.035 RESID 43 (A): N 124.591 124.591 128.184 -3.593 RESID 43 (A): HA 3.960 3.960 3.961 -0.001 RESID 43 (A): C 178.795 178.795 179.159 -0.364 RESID 43 (A): CA 55.136 55.136 55.410 -0.274 RESID 43 (A): CB 18.144 18.144 17.870 0.274 RESID 43 (A): H 8.540 8.540 8.811 -0.271 RESID 44 (V): N 115.734 115.734 115.487 0.247 RESID 44 (V): HA 3.719 3.719 3.490 0.229 RESID 44 (V): C 176.057 176.057 177.843 -1.786 RESID 44 (V): CA 64.702 64.702 65.783 -1.081 RESID 44 (V): CB 31.735 31.735 30.864 0.871 RESID 44 (V): H 7.836 7.836 8.135 -0.299 RESID 45 (N): N 123.038 123.038 118.640 4.398 RESID 45 (N): HA 4.044 4.044 3.799 0.245 RESID 45 (N): C 176.022 176.022 177.758 -1.736 RESID 45 (N): CA 56.835 56.835 55.759 1.076 RESID 45 (N): CB 37.721 37.721 38.075 -0.354 RESID 45 (N): H 7.709 7.709 7.447 0.262 RESID 46 (L): N 122.005 122.005 120.793 1.212 RESID 46 (L): HA 3.926 3.926 3.800 0.126 RESID 46 (L): C 178.192 178.192 179.172 -0.980 RESID 46 (L): CA 58.043 58.043 58.360 -0.317 RESID 46 (L): CB 40.830 40.830 41.462 -0.632 RESID 46 (L): H 8.239 8.239 8.557 -0.318 RESID 47 (Q): N 119.394 119.394 118.623 0.771 RESID 47 (Q): HA 3.971 3.971 3.942 0.029 RESID 47 (Q): C 177.762 177.762 178.786 -1.024 RESID 47 (Q): CA 58.691 58.691 59.367 -0.676 RESID 47 (Q): CB 28.127 28.127 28.734 -0.607 RESID 47 (Q): H 7.825 7.825 8.401 -0.576 RESID 48 (L): N 122.808 122.808 120.333 2.475 RESID 48 (L): HA 3.743 3.743 3.825 -0.082 RESID 48 (L): C 177.366 177.366 178.760 -1.394 RESID 48 (L): CA 58.274 58.274 58.918 -0.644 RESID 48 (L): CB 41.459 41.459 41.160 0.299 RESID 48 (L): H 7.625 7.625 8.723 -1.098 RESID 49 (N): N 117.784 117.784 118.061 -0.277 RESID 49 (N): HA 4.286 4.286 4.325 -0.039 RESID 49 (N): C 176.893 176.893 177.390 -0.497 RESID 49 (N): CA 56.136 56.136 57.449 -1.313 RESID 49 (N): CB 37.610 37.610 38.415 -0.805 RESID 49 (N): H 7.797 7.797 8.447 -0.650 RESID 50 (D): N 120.887 120.887 121.119 -0.232 RESID 50 (D): HA 4.304 4.304 4.431 -0.127 RESID 50 (D): C 177.452 177.452 178.464 -1.012 RESID 50 (D): CA 57.387 57.387 57.256 0.131 RESID 50 (D): CB 40.590 40.590 41.107 -0.517 RESID 50 (D): H 7.868 7.868 8.197 -0.329 RESID 51 (L): N 123.117 123.117 121.200 1.917 RESID 51 (L): HA 4.158 4.158 3.908 0.251 RESID 51 (L): C 177.345 177.345 179.357 -2.012 RESID 51 (L): CA 57.964 57.964 59.058 -1.094 RESID 51 (L): CB 41.001 41.001 42.065 -1.064 RESID 51 (L): H 7.627 7.627 8.560 -0.933 RESID 52 (I): N 120.007 120.007 118.396 1.611 RESID 52 (I): HA 3.367 3.367 3.594 -0.227 RESID 52 (I): C 176.246 176.246 178.323 -2.077 RESID 52 (I): CA 67.020 67.020 65.984 1.036 RESID 52 (I): CB 38.182 38.182 37.542 0.640 RESID 52 (I): H 8.309 8.309 8.840 -0.531 RESID 53 (E): N 117.619 117.619 119.459 -1.840 RESID 53 (E): HA 3.931 3.931 4.043 -0.112 RESID 53 (E): C 178.193 178.193 178.881 -0.688 RESID 53 (E): CA 59.453 59.453 59.784 -0.331 RESID 53 (E): CB 29.348 29.348 29.561 -0.212 RESID 53 (E): H 7.965 7.965 7.819 0.146 RESID 54 (H): N 120.335 120.335 121.046 -0.711 RESID 54 (H): HA 4.312 4.312 4.358 -0.046 RESID 54 (H): C 177.331 177.331 178.330 -0.999 RESID 54 (H): CA 59.562 59.562 59.321 0.241 RESID 54 (H): CB 30.197 30.197 30.183 0.014 RESID 54 (H): H 8.117 8.117 8.835 -0.718 RESID 55 (I): N 120.694 120.694 119.059 1.635 RESID 55 (I): HA 3.439 3.439 3.715 -0.276 RESID 55 (I): C 176.281 176.281 177.656 -1.375 RESID 55 (I): CA 65.951 65.951 64.898 1.053 RESID 55 (I): CB 37.029 37.029 37.818 -0.789 RESID 55 (I): H 8.655 8.655 8.918 -0.263 RESID 56 (A): N 123.896 123.896 124.234 -0.338 RESID 56 (A): HA 3.761 3.761 3.940 -0.179 RESID 56 (A): C 179.581 179.581 179.600 -0.019 RESID 56 (A): CA 55.612 55.612 55.669 -0.057 RESID 56 (A): CB 17.649 17.649 18.145 -0.496 RESID 56 (A): H 9.063 9.063 8.526 0.537 RESID 57 (S): N 114.014 114.014 114.895 -0.881 RESID 57 (S): HA 4.165 4.165 4.245 -0.080 RESID 57 (S): C 175.540 175.540 176.929 -1.389 RESID 57 (S): CA 61.491 61.491 61.025 0.466 RESID 57 (S): CB 62.640 62.640 63.233 -0.593 RESID 57 (S): H 7.918 7.918 8.767 -0.849 RESID 58 (F): N 125.013 125.013 124.410 0.603 RESID 58 (F): HA 4.018 4.018 4.310 -0.292 RESID 58 (F): C 177.343 177.343 177.594 -0.251 RESID 58 (F): CA 61.676 61.676 62.101 -0.425 RESID 58 (F): CB 39.184 39.184 39.197 -0.013 RESID 58 (F): H 8.024 8.024 8.181 -0.157 RESID 59 (V): N 120.373 120.373 120.006 0.367 RESID 59 (V): HA 3.657 3.657 3.629 0.028 RESID 59 (V): C 175.403 175.403 178.085 -2.682 RESID 59 (V): CA 66.102 66.102 67.638 -1.536 RESID 59 (V): CB 31.438 31.438 31.440 -0.002 RESID 59 (V): H 9.263 9.263 9.053 0.210 RESID 60 (M): N 120.360 120.360 119.162 1.198 RESID 60 (M): HA 4.002 4.002 3.993 0.009 RESID 60 (M): C 177.417 177.417 178.487 -1.070 RESID 60 (M): CA 59.396 59.396 59.924 -0.528 RESID 60 (M): CB 31.986 31.986 32.399 -0.413 RESID 60 (M): H 7.826 7.826 8.492 -0.666 RESID 61 (S): N 113.289 113.289 114.510 -1.221 RESID 61 (S): HA 4.035 4.035 4.112 -0.077 RESID 61 (S): CA 61.619 61.619 61.425 0.194 RESID 61 (S): CB 62.600 62.600 63.156 -0.556 RESID 61 (S): H 7.230 7.230 8.469 -1.239 RESID 62 (F): N 126.395 126.395 125.236 1.159 RESID 62 (F): HA 3.641 3.641 4.492 -0.851 RESID 62 (F): CA 61.944 61.944 61.362 0.582 RESID 62 (F): CB 40.462 40.462 39.283 1.179 RESID 62 (F): H 8.681 8.681 8.782 -0.101 RESID 63 (K): N 116.676 116.676 116.982 -0.306 RESID 63 (K): HA 4.032 4.032 4.098 -0.066 RESID 63 (K): C 177.262 177.262 177.930 -0.668 RESID 63 (K): CA 58.688 58.688 58.995 -0.307 RESID 63 (K): CB 32.849 32.849 32.010 0.839 RESID 63 (K): H 8.585 8.585 8.688 -0.103 RESID 64 (I): N 117.020 117.020 116.632 0.388 RESID 64 (I): HA 3.523 3.523 3.859 -0.336 RESID 64 (I): C 176.151 176.151 177.503 -1.352 RESID 64 (I): CA 62.993 62.993 63.561 -0.568 RESID 64 (I): CB 38.177 38.177 38.069 0.108 RESID 64 (I): H 6.751 6.751 7.675 -0.924 RESID 65 (K): N 120.165 120.165 118.633 1.532 RESID 65 (K): HA 3.439 3.439 4.035 -0.596 RESID 65 (K): C 175.133 175.133 176.973 -1.840 RESID 65 (K): CA 58.955 58.955 57.273 1.683 RESID 65 (K): CB 32.957 32.957 33.849 -0.892 RESID 65 (K): H 7.058 7.058 7.656 -0.598 RESID 66 (Y): N 115.421 115.421 119.363 -3.942 RESID 66 (Y): HA 4.888 4.888 4.822 0.066 RESID 66 (Y): C 173.061 173.061 174.199 -1.138 RESID 66 (Y): CA 54.529 54.529 55.972 -1.443 RESID 66 (Y): CB 36.669 36.669 38.026 -1.357 RESID 66 (Y): H 7.784 7.784 8.242 -0.458 RESID 67 (P): HA 4.357 4.357 4.364 -0.007 RESID 67 (P): CA 64.510 64.510 64.851 -0.341 RESID 67 (P): CB 31.905 31.905 32.158 -0.253 RESID 68 (D): N 117.110 117.110 117.240 -0.130 RESID 68 (D): HA 4.727 4.727 4.474 0.253 RESID 68 (D): C 175.024 175.024 176.532 -1.508 RESID 68 (D): CA 54.743 54.743 56.255 -1.512 RESID 68 (D): CB 40.494 40.494 40.625 -0.131 RESID 68 (D): H 8.548 8.548 8.682 -0.134 RESID 69 (D): N 122.994 122.994 118.821 4.173 RESID 69 (D): HA 4.991 4.991 4.651 0.340 RESID 69 (D): C 174.782 174.782 176.820 -2.038 RESID 69 (D): CA 54.315 54.315 53.597 0.718 RESID 69 (D): CB 40.163 40.163 40.711 -0.548 RESID 69 (D): H 7.545 7.545 7.586 -0.041 RESID 70 (G): N 107.712 107.712 109.452 -1.740 RESID 70 (G): C 173.987 173.987 175.282 -1.295 RESID 70 (G): CA 47.332 47.332 47.590 -0.258 RESID 70 (G): H 7.879 7.879 7.906 -0.027 RESID 71 (D): N 119.785 119.785 121.707 -1.922 RESID 71 (D): HA 4.195 4.195 4.210 -0.015 RESID 71 (D): C 177.114 177.114 177.926 -0.812 RESID 71 (D): CA 57.052 57.052 57.221 -0.169 RESID 71 (D): CB 39.345 39.345 39.940 -0.595 RESID 71 (D): H 8.447 8.447 8.002 0.445 RESID 72 (L): N 119.776 119.776 120.786 -1.010 RESID 72 (L): HA 3.867 3.867 3.727 0.140 RESID 72 (L): C 176.531 176.531 178.169 -1.638 RESID 72 (L): CA 57.452 57.452 57.995 -0.543 RESID 72 (L): CB 41.735 41.735 41.197 0.538 RESID 72 (L): H 7.562 7.562 7.706 -0.144 RESID 73 (S): N 113.964 113.964 115.366 -1.402 RESID 73 (S): HA 3.605 3.605 4.003 -0.398 RESID 73 (S): C 174.610 174.610 176.376 -1.766 RESID 73 (S): CA 62.161 62.161 62.911 -0.750 RESID 73 (S): CB 62.158 62.158 62.744 -0.586 RESID 73 (S): H 8.050 8.050 7.736 0.314 RESID 74 (E): N 119.742 119.742 122.113 -2.371 RESID 74 (E): HA 4.071 4.071 3.953 0.118 RESID 74 (E): C 178.089 178.089 178.922 -0.833 RESID 74 (E): CA 59.102 59.102 59.588 -0.486 RESID 74 (E): CB 29.213 29.213 29.715 -0.502 RESID 74 (E): H 8.623 8.623 8.569 0.054 RESID 75 (L): N 122.325 122.325 120.244 2.081 RESID 75 (L): HA 4.243 4.243 4.121 0.122 RESID 75 (L): C 177.962 177.962 179.057 -1.095 RESID 75 (L): CA 57.380 57.380 57.389 -0.009 RESID 75 (L): CB 41.404 41.404 41.362 0.042 RESID 75 (L): H 7.255 7.255 8.335 -1.080 RESID 76 (V): N 119.514 119.514 120.543 -1.029 RESID 76 (V): HA 3.587 3.587 3.603 -0.016 RESID 76 (V): C 176.909 176.909 178.441 -1.532 RESID 76 (V): CA 67.260 67.260 67.633 -0.373 RESID 76 (V): CB 30.943 30.943 31.376 -0.433 RESID 76 (V): H 8.235 8.235 8.681 -0.446 RESID 77 (E): N 118.692 118.692 119.725 -1.033 RESID 77 (E): HA 3.739 3.739 3.927 -0.188 RESID 77 (E): C 177.692 177.692 178.947 -1.255 RESID 77 (E): CA 61.007 61.007 60.003 1.004 RESID 77 (E): CB 29.157 29.157 29.331 -0.174 RESID 77 (E): H 8.204 8.204 8.857 -0.653 RESID 78 (E): N 121.945 121.945 120.635 1.310 RESID 78 (E): HA 4.028 4.028 4.013 0.015 RESID 78 (E): C 176.559 176.559 178.893 -2.334 RESID 78 (E): CA 59.574 59.574 59.641 -0.067 RESID 78 (E): CB 29.885 29.885 29.751 0.134 RESID 78 (E): H 8.058 8.058 8.422 -0.364 RESID 79 (Y): N 119.945 119.945 120.558 -0.613 RESID 79 (Y): HA 4.400 4.400 4.212 0.188 RESID 79 (Y): C 178.365 178.365 178.080 0.285 RESID 79 (Y): CA 60.101 60.101 60.327 -0.226 RESID 79 (Y): CB 38.638 38.638 38.292 0.346 RESID 79 (Y): H 8.347 8.347 8.606 -0.259 RESID 80 (L): N 123.586 123.586 119.301 4.285 RESID 80 (L): HA 3.649 3.649 3.865 -0.216 RESID 80 (L): C 177.594 177.594 179.296 -1.702 RESID 80 (L): CA 58.679 58.679 58.318 0.361 RESID 80 (L): CB 40.642 40.642 41.077 -0.435 RESID 80 (L): H 9.113 9.113 8.437 0.676 RESID 81 (D): N 121.522 121.522 119.930 1.592 RESID 81 (D): HA 4.406 4.406 4.269 0.137 RESID 81 (D): C 178.021 178.021 178.400 -0.379 RESID 81 (D): CA 57.689 57.689 58.255 -0.566 RESID 81 (D): CB 40.642 40.642 40.864 -0.222 RESID 81 (D): H 8.228 8.228 8.650 -0.422 RESID 82 (D): N 120.931 120.931 120.268 0.663 RESID 82 (D): HA 4.422 4.422 4.421 0.001 RESID 82 (D): C 178.342 178.342 179.091 -0.749 RESID 82 (D): CA 57.907 57.907 57.633 0.274 RESID 82 (D): CB 40.833 40.833 40.640 0.193 RESID 82 (D): H 9.139 9.139 8.782 0.357 RESID 83 (T): N 118.686 118.686 117.126 1.560 RESID 83 (T): HA 3.415 3.415 3.457 -0.042 RESID 83 (T): C 173.663 173.663 176.426 -2.763 RESID 83 (T): CA 67.258 67.258 66.775 0.483 RESID 83 (T): CB 68.017 68.017 68.717 -0.700 RESID 83 (T): H 8.394 8.394 8.833 -0.439 RESID 84 (Y): N 122.004 122.004 123.376 -1.372 RESID 84 (Y): HA 3.743 3.743 4.107 -0.364 RESID 84 (Y): C 177.983 177.983 177.658 0.325 RESID 84 (Y): CA 62.107 62.107 62.608 -0.501 RESID 84 (Y): CB 38.451 38.451 38.481 -0.030 RESID 84 (Y): H 8.561 8.561 8.921 -0.360 RESID 85 (T): N 116.249 116.249 116.275 -0.026 RESID 85 (T): HA 3.409 3.409 3.847 -0.438 RESID 85 (T): C 174.628 174.628 176.514 -1.886 RESID 85 (T): CA 66.483 66.483 67.043 -0.560 RESID 85 (T): CB 68.604 68.604 68.581 0.023 RESID 85 (T): H 8.749 8.749 8.902 -0.153 RESID 86 (L): N 121.835 121.835 122.350 -0.515 RESID 86 (L): HA 3.555 3.555 3.758 -0.203 RESID 86 (L): C 176.057 176.057 178.892 -2.835 RESID 86 (L): CA 58.006 58.006 57.671 0.335 RESID 86 (L): CB 41.773 41.773 40.398 1.375 RESID 86 (L): H 7.257 7.257 8.428 -1.171 RESID 87 (F): N 111.264 111.264 115.555 -4.291 RESID 87 (F): HA 3.977 3.977 4.120 -0.143 RESID 87 (F): C 174.687 174.687 177.699 -3.012 RESID 87 (F): CA 60.740 60.740 60.067 0.673 RESID 87 (F): CB 38.431 38.431 37.794 0.637 RESID 87 (F): H 7.168 7.168 7.945 -0.777 RESID 88 (S): N 112.848 112.848 113.954 -1.106 RESID 88 (S): HA 4.207 4.207 4.029 0.178 RESID 88 (S): C 172.760 172.760 174.263 -1.503 RESID 88 (S): CA 58.725 58.725 60.308 -1.583 RESID 88 (S): CB 63.342 63.342 63.256 0.086 RESID 88 (S): H 7.290 7.290 7.813 -0.523 RESID 89 (S): N 116.554 116.554 118.430 -1.876 RESID 89 (S): HA 4.347 4.347 4.451 -0.104 RESID 89 (S): C 172.251 172.251 174.303 -2.052 RESID 89 (S): CA 57.597 57.597 57.631 -0.034 RESID 89 (S): CB 64.426 64.426 63.361 1.065 RESID 89 (S): H 7.064 7.064 7.531 -0.467 RESID 90 (Y): N 122.348 122.348 124.906 -2.558 RESID 90 (Y): HA 4.343 4.343 4.185 0.158 RESID 90 (Y): C 175.043 175.043 176.703 -1.660 RESID 90 (Y): CA 58.972 58.972 61.568 -2.596 RESID 90 (Y): CB 37.626 37.626 38.876 -1.250 RESID 90 (Y): H 8.446 8.446 8.290 0.156 RESID 91 (G): N 111.349 111.349 103.034 8.315 RESID 91 (G): C 170.874 170.874 173.441 -2.567 RESID 91 (G): CA 44.734 44.734 43.443 1.291 RESID 91 (G): H 7.820 7.820 7.997 -0.177 RESID 92 (I): N 121.703 121.703 122.191 -0.488 RESID 92 (I): HA 3.878 3.878 3.887 -0.009 RESID 92 (I): C 173.956 173.956 175.478 -1.522 RESID 92 (I): CA 60.127 60.127 60.964 -0.837 RESID 92 (I): CB 38.442 38.442 37.547 0.895 RESID 92 (I): H 8.032 8.032 8.338 -0.306 RESID 93 (N): N 125.791 125.791 123.054 2.737 RESID 93 (N): HA 4.914 4.914 4.805 0.109 RESID 93 (N): C 173.468 173.468 175.191 -1.723 RESID 93 (N): CA 51.442 51.442 51.463 -0.021 RESID 93 (N): CB 40.147 40.147 41.440 -1.293 RESID 93 (N): H 8.423 8.423 7.901 0.522 RESID 94 (D): N 122.019 122.019 122.095 -0.076 RESID 94 (D): HA 4.491 4.491 4.383 0.108 RESID 94 (D): CA 59.118 59.118 59.046 0.072 RESID 94 (D): CB 39.288 39.288 39.740 -0.452 RESID 94 (D): H 8.710 8.710 8.977 -0.267 RESID 95 (P): HA 4.154 4.154 4.131 0.023 RESID 95 (P): CA 66.554 66.554 65.976 0.578 RESID 95 (P): CB 30.749 30.749 31.307 -0.558 RESID 96 (E): N 117.965 117.965 117.969 -0.004 RESID 96 (E): HA 3.861 3.861 4.123 -0.262 RESID 96 (E): C 177.730 177.730 179.155 -1.425 RESID 96 (E): CA 59.882 59.882 59.174 0.708 RESID 96 (E): CB 28.838 28.838 28.867 -0.030 RESID 96 (E): H 7.954 7.954 8.007 -0.053 RESID 97 (L): N 124.427 124.427 121.494 2.933 RESID 97 (L): HA 4.109 4.109 3.915 0.194 RESID 97 (L): C 177.211 177.211 178.842 -1.631 RESID 97 (L): CA 58.051 58.051 58.339 -0.288 RESID 97 (L): CB 41.771 41.771 41.698 0.073 RESID 97 (L): H 7.825 7.825 8.075 -0.250 RESID 98 (Q): N 117.195 117.195 117.473 -0.278 RESID 98 (Q): HA 3.990 3.990 3.966 0.024 RESID 98 (Q): C 177.762 177.762 178.813 -1.051 RESID 98 (Q): CA 58.623 58.623 59.042 -0.419 RESID 98 (Q): CB 28.001 28.001 27.971 0.030 RESID 98 (Q): H 8.481 8.481 8.800 -0.319 RESID 99 (R): N 119.687 119.687 120.434 -0.747 RESID 99 (R): HA 3.922 3.922 3.982 -0.060 RESID 99 (R): C 176.055 176.055 178.424 -2.369 RESID 99 (R): CA 59.613 59.613 59.680 -0.067 RESID 99 (R): CB 30.322 30.322 30.103 0.219 RESID 99 (R): H 7.836 7.836 7.498 0.338 RESID 100 (W): N 119.762 119.762 121.855 -2.093 RESID 100 (W): HA 4.229 4.229 4.472 -0.243 RESID 100 (W): C 176.004 176.004 178.737 -2.733 RESID 100 (W): CA 62.005 62.005 61.729 0.276 RESID 100 (W): CB 28.948 28.948 29.006 -0.058 RESID 100 (W): H 7.731 7.731 8.705 -0.974 RESID 101 (Q): N 115.464 115.464 117.075 -1.611 RESID 101 (Q): HA 3.485 3.485 3.700 -0.215 RESID 101 (Q): C 177.498 177.498 178.556 -1.058 RESID 101 (Q): CA 59.164 59.164 59.539 -0.375 RESID 101 (Q): CB 28.082 28.082 28.245 -0.163 RESID 101 (Q): H 8.277 8.277 8.890 -0.613 RESID 102 (K): N 119.856 119.856 118.866 0.990 RESID 102 (K): HA 3.912 3.912 4.003 -0.091 RESID 102 (K): C 178.364 178.364 179.221 -0.857 RESID 102 (K): CA 59.179 59.179 59.542 -0.363 RESID 102 (K): CB 31.825 31.825 32.228 -0.403 RESID 102 (K): H 8.047 8.047 8.226 -0.179 RESID 103 (T): N 121.217 121.217 116.739 4.478 RESID 103 (T): HA 3.658 3.658 3.854 -0.196 RESID 103 (T): C 174.266 174.266 176.265 -1.999 RESID 103 (T): CA 66.206 66.206 66.773 -0.567 RESID 103 (T): CB 67.515 67.515 68.319 -0.804 RESID 103 (T): H 8.816 8.816 8.570 0.246 RESID 104 (K): N 122.265 122.265 120.582 1.683 RESID 104 (K): HA 3.051 3.051 3.000 0.051 RESID 104 (K): C 176.952 176.952 178.606 -1.654 RESID 104 (K): CA 60.520 60.520 58.907 1.613 RESID 104 (K): CB 30.340 30.340 30.889 -0.549 RESID 104 (K): H 8.258 8.258 8.065 0.193 RESID 105 (E): N 118.912 118.912 119.517 -0.605 RESID 105 (E): HA 3.598 3.598 3.910 -0.312 RESID 105 (E): C 178.038 178.038 179.258 -1.220 RESID 105 (E): CA 59.518 59.518 58.990 0.528 RESID 105 (E): CB 29.032 29.032 28.995 0.037 RESID 105 (E): H 7.963 7.963 7.409 0.554 RESID 106 (R): N 120.201 120.201 118.774 1.427 RESID 106 (R): HA 3.696 3.696 3.906 -0.210 RESID 106 (R): C 177.744 177.744 178.912 -1.168 RESID 106 (R): CA 59.994 59.994 59.434 0.561 RESID 106 (R): CB 30.788 30.788 30.017 0.771 RESID 106 (R): H 7.940 7.940 8.363 -0.423 RESID 107 (L): N 120.982 120.982 121.092 -0.110 RESID 107 (L): HA 3.745 3.745 3.986 -0.241 RESID 107 (L): C 176.173 176.173 178.642 -2.469 RESID 107 (L): CA 57.437 57.437 58.230 -0.793 RESID 107 (L): CB 40.869 40.869 41.911 -1.042 RESID 107 (L): H 8.242 8.242 8.391 -0.149 RESID 108 (F): N 117.793 117.793 116.831 0.962 RESID 108 (F): HA 4.002 4.002 4.395 -0.393 RESID 108 (F): C 177.654 177.654 177.491 0.163 RESID 108 (F): CA 61.189 61.189 60.926 0.263 RESID 108 (F): CB 36.785 36.785 38.252 -1.468 RESID 108 (F): H 8.772 8.772 8.851 -0.079 RESID 109 (R): N 121.726 121.726 119.553 2.173 RESID 109 (R): HA 4.006 4.006 4.096 -0.090 RESID 109 (R): C 177.785 177.785 179.179 -1.394 RESID 109 (R): CA 59.342 59.342 58.031 1.312 RESID 109 (R): CB 29.798 29.798 29.701 0.097 RESID 109 (R): H 7.865 7.865 7.746 0.119 RESID 110 (L): N 121.486 121.486 121.179 0.307 RESID 110 (L): HA 4.094 4.094 4.028 0.066 RESID 110 (L): C 178.537 178.537 178.637 -0.100 RESID 110 (L): CA 57.841 57.841 58.536 -0.695 RESID 110 (L): CB 40.821 40.821 41.712 -0.891 RESID 110 (L): H 7.338 7.338 7.947 -0.609 RESID 111 (F): N 115.883 115.883 114.909 0.974 RESID 111 (F): HA 4.316 4.316 4.256 0.060 RESID 111 (F): C 175.369 175.369 176.897 -1.528 RESID 111 (F): CA 59.079 59.079 59.436 -0.357 RESID 111 (F): CB 38.511 38.511 38.239 0.272 RESID 111 (F): H 7.584 7.584 8.161 -0.577 RESID 112 (S): N 111.693 111.693 113.268 -1.575 RESID 112 (S): HA 4.329 4.329 4.380 -0.051 RESID 112 (S): C 173.353 173.353 175.467 -2.114 RESID 112 (S): CA 59.050 59.050 59.838 -0.788 RESID 112 (S): CB 63.841 63.841 63.894 -0.053 RESID 112 (S): H 7.554 7.554 8.119 -0.565 RESID 113 (G): N 109.665 109.665 107.657 2.008 RESID 113 (G): C 173.407 173.407 175.934 -2.527 RESID 113 (G): CA 45.374 45.374 45.073 0.301 RESID 113 (G): H 7.781 7.781 7.542 0.239 RESID 114 (E): N 121.028 121.028 123.561 -2.533 RESID 114 (E): HA 4.002 4.002 3.699 0.303 RESID 114 (E): C 175.971 175.971 177.748 -1.777 RESID 114 (E): CA 58.310 58.310 59.062 -0.752 RESID 114 (E): CB 30.164 30.164 28.754 1.410 RESID 114 (E): H 8.414 8.414 8.104 0.310 RESID 115 (Y): N 118.828 118.828 115.443 3.385 RESID 115 (Y): HA 4.312 4.312 4.595 -0.283 RESID 115 (Y): C 175.248 175.248 178.309 -3.061 RESID 115 (Y): CA 59.734 59.734 59.654 0.080 RESID 115 (Y): CB 38.371 38.371 39.246 -0.875 RESID 115 (Y): H 7.939 7.939 7.063 0.876 RESID 116 (I): N 120.412 120.412 120.179 0.233 RESID 116 (I): HA 3.743 3.743 3.504 0.239 RESID 116 (I): C 175.591 175.591 177.885 -2.294 RESID 116 (I): CA 62.136 62.136 63.947 -1.810 RESID 116 (I): CB 37.227 37.227 36.281 0.946 RESID 116 (I): H 7.892 7.892 7.654 0.238 RESID 117 (S): N 117.142 117.142 112.653 4.489 RESID 117 (S): HA 4.141 4.141 4.192 -0.051 RESID 117 (S): C 174.795 174.795 175.684 -0.889 RESID 117 (S): CA 60.437 60.437 61.064 -0.627 RESID 117 (S): CB 62.987 62.987 63.179 -0.192 RESID 117 (S): H 8.127 8.127 8.040 0.087 RESID 118 (T): N 115.779 115.779 113.931 1.848 RESID 118 (T): HA 3.987 3.987 4.302 -0.315 RESID 118 (T): C 174.025 174.025 175.434 -1.409 RESID 118 (T): CA 64.026 64.026 64.059 -0.034 RESID 118 (T): CB 68.953 68.953 69.343 -0.390 RESID 118 (T): H 7.872 7.872 7.571 0.301 RESID 119 (L): N 122.845 122.845 122.582 0.263 RESID 119 (L): HA 4.048 4.048 3.952 0.096 RESID 119 (L): C 176.246 176.246 175.445 0.801 RESID 119 (L): CA 56.081 56.081 58.006 -1.925 RESID 119 (L): CB 42.205 42.205 42.859 -0.654 RESID 119 (L): H 7.679 7.679 8.027 -0.348 RESID 120 (M): N 117.447 117.447 111.794 5.653 RESID 120 (M): HA 4.243 4.243 4.841 -0.598 RESID 120 (M): C 174.594 174.594 175.165 -0.571 RESID 120 (M): CA 55.470 55.470 54.565 0.905 RESID 120 (M): CB 32.606 32.606 34.919 -2.312 RESID 120 (M): H 7.812 7.812 8.029 -0.217 RESID 121 (K): N 121.578 121.578 120.503 1.075 RESID 121 (K): HA 4.235 4.235 4.637 -0.402 RESID 121 (K): C 174.539 174.539 177.444 -2.905 RESID 121 (K): CA 56.481 56.481 55.169 1.312 RESID 121 (K): CB 32.966 32.966 34.034 -1.068 RESID 121 (K): H 7.790 7.790 8.453 -0.663 N HA C CA CB H RESID 3 (E): 1.838 -0.516 -0.521 3.089 -2.616 0.716 RESID 4 (Y): -1.507 -0.204 -0.985 -1.220 -0.629 -0.262 RESID 5 (S): 3.802 -0.489 0.047 0.969 -2.249 -0.094 RESID 6 (P): ----- -0.044 ----- 0.669 -0.065 ----- RESID 8 (R): ----- -0.239 ----- -0.973 0.118 ----- RESID 9 (H): 0.635 -0.157 -1.768 -1.158 0.775 -1.116 RESID 10 (D): 1.978 -0.288 -1.860 -0.334 -0.461 -0.790 RESID 11 (V): -0.909 -0.428 -2.476 0.666 0.403 0.332 RESID 12 (A): -0.314 0.239 -0.024 0.012 -0.322 -1.247 RESID 13 (Q): 0.740 -0.050 -2.056 -1.120 -0.997 -0.649 RESID 14 (L): 0.534 0.222 -0.935 -0.281 0.072 -0.576 RESID 15 (K): 1.888 0.040 -2.403 1.514 1.533 0.481 RESID 16 (F): -0.854 0.058 -0.147 0.012 0.320 -0.223 RESID 17 (L): 2.594 -0.180 -0.968 -0.349 0.827 -0.131 RESID 18 (C): -2.374 0.028 -0.505 2.293 1.547 0.082 RESID 19 (E): 3.163 -0.434 -2.961 -0.292 -0.001 -0.231 RESID 20 (S): 0.845 -0.264 -1.909 0.201 -0.599 -0.383 RESID 21 (L): -3.276 -0.162 -2.498 -0.741 -0.453 -0.667 RESID 22 (Y): -0.245 0.024 -2.690 1.436 -0.646 -1.991 RESID 23 (D): -0.142 -0.592 -0.047 -0.492 -1.159 0.303 RESID 24 (E): 0.437 -0.096 -1.055 -0.970 -0.487 -0.467 RESID 25 (G): 2.948 ----- -2.216 0.277 ----- -0.386 RESID 26 (I): -1.448 0.030 -0.185 -1.500 -1.382 0.591 RESID 27 (A): 0.227 -0.129 -0.617 -0.837 -0.427 -1.099 RESID 28 (T): 2.151 -0.569 -2.503 0.514 -1.009 -0.203 RESID 29 (L): -0.333 -0.181 -0.997 -0.846 0.358 -1.098 RESID 30 (G): ----- ----- ----- 0.382 ----- ----- RESID 31 (D): -1.134 -0.268 0.828 0.811 0.029 0.504 RESID 32 (S): 0.394 -0.250 2.792 2.082 0.254 0.068 RESID 33 (H): ----- -0.098 ----- -0.907 -0.258 ----- RESID 34 (H): 0.712 -0.259 ----- 0.202 -0.681 -0.282 RESID 35 (G): 2.685 ----- -1.450 -0.482 ----- -0.366 RESID 36 (W): 2.029 -0.286 -0.552 -1.412 -1.288 -0.586 RESID 37 (V): 7.676 -0.626 -1.473 1.144 0.204 -0.239 RESID 38 (N): 1.026 -0.585 -1.609 1.547 -0.478 -1.347 RESID 39 (D): -2.817 0.193 -2.796 -2.724 -0.149 -0.472 RESID 40 (P): ----- -0.180 ----- -0.606 1.170 ----- RESID 41 (T): -1.843 -0.086 -1.182 -1.048 -0.185 -0.327 RESID 42 (S): 1.005 -0.044 -2.851 -0.326 -0.128 -0.035 RESID 43 (A): -3.593 -0.001 -0.364 -0.274 0.274 -0.271 RESID 44 (V): 0.247 0.229 -1.786 -1.081 0.871 -0.299 RESID 45 (N): 4.398 0.245 -1.736 1.076 -0.354 0.262 RESID 46 (L): 1.212 0.126 -0.980 -0.317 -0.632 -0.318 RESID 47 (Q): 0.771 0.029 -1.024 -0.676 -0.607 -0.576 RESID 48 (L): 2.475 -0.082 -1.394 -0.644 0.299 -1.098 RESID 49 (N): -0.277 -0.039 -0.497 -1.313 -0.805 -0.650 RESID 50 (D): -0.232 -0.127 -1.012 0.131 -0.517 -0.329 RESID 51 (L): 1.917 0.251 -2.012 -1.094 -1.064 -0.933 RESID 52 (I): 1.611 -0.227 -2.077 1.036 0.640 -0.531 RESID 53 (E): -1.840 -0.112 -0.688 -0.331 -0.212 0.146 RESID 54 (H): -0.711 -0.046 -0.999 0.241 0.014 -0.718 RESID 55 (I): 1.635 -0.276 -1.375 1.053 -0.789 -0.263 RESID 56 (A): -0.338 -0.179 -0.019 -0.057 -0.496 0.537 RESID 57 (S): -0.881 -0.080 -1.389 0.466 -0.593 -0.849 RESID 58 (F): 0.603 -0.292 -0.251 -0.425 -0.013 -0.157 RESID 59 (V): 0.367 0.028 -2.682 -1.536 -0.002 0.210 RESID 60 (M): 1.198 0.009 -1.070 -0.528 -0.413 -0.666 RESID 61 (S): -1.221 -0.077 ----- 0.194 -0.556 -1.239 RESID 62 (F): 1.159 -0.851 ----- 0.582 1.179 -0.101 RESID 63 (K): -0.306 -0.066 -0.668 -0.307 0.839 -0.103 RESID 64 (I): 0.388 -0.336 -1.352 -0.568 0.108 -0.924 RESID 65 (K): 1.532 -0.596 -1.840 1.683 -0.892 -0.598 RESID 66 (Y): -3.942 0.066 -1.138 -1.443 -1.357 -0.458 RESID 67 (P): ----- -0.007 ----- -0.341 -0.253 ----- RESID 68 (D): -0.130 0.253 -1.508 -1.512 -0.131 -0.134 RESID 69 (D): 4.173 0.340 -2.038 0.718 -0.548 -0.041 RESID 70 (G): -1.740 ----- -1.295 -0.258 ----- -0.027 RESID 71 (D): -1.922 -0.015 -0.812 -0.169 -0.595 0.445 RESID 72 (L): -1.010 0.140 -1.638 -0.543 0.538 -0.144 RESID 73 (S): -1.402 -0.398 -1.766 -0.750 -0.586 0.314 RESID 74 (E): -2.371 0.118 -0.833 -0.486 -0.502 0.054 RESID 75 (L): 2.081 0.122 -1.095 -0.009 0.042 -1.080 RESID 76 (V): -1.029 -0.016 -1.532 -0.373 -0.433 -0.446 RESID 77 (E): -1.033 -0.188 -1.255 1.004 -0.174 -0.653 RESID 78 (E): 1.310 0.015 -2.334 -0.067 0.134 -0.364 RESID 79 (Y): -0.613 0.188 0.285 -0.226 0.346 -0.259 RESID 80 (L): 4.285 -0.216 -1.702 0.361 -0.435 0.676 RESID 81 (D): 1.592 0.137 -0.379 -0.566 -0.222 -0.422 RESID 82 (D): 0.663 0.001 -0.749 0.274 0.193 0.357 RESID 83 (T): 1.560 -0.042 -2.763 0.483 -0.700 -0.439 RESID 84 (Y): -1.372 -0.364 0.325 -0.501 -0.030 -0.360 RESID 85 (T): -0.026 -0.438 -1.886 -0.560 0.023 -0.153 RESID 86 (L): -0.515 -0.203 -2.835 0.335 1.375 -1.171 RESID 87 (F): -4.291 -0.143 -3.012 0.673 0.637 -0.777 RESID 88 (S): -1.106 0.178 -1.503 -1.583 0.086 -0.523 RESID 89 (S): -1.876 -0.104 -2.052 -0.034 1.065 -0.467 RESID 90 (Y): -2.558 0.158 -1.660 -2.596 -1.250 0.156 RESID 91 (G): 8.315 ----- -2.567 1.291 ----- -0.177 RESID 92 (I): -0.488 -0.009 -1.522 -0.837 0.895 -0.306 RESID 93 (N): 2.737 0.109 -1.723 -0.021 -1.293 0.522 RESID 94 (D): -0.076 0.108 ----- 0.072 -0.452 -0.267 RESID 95 (P): ----- 0.023 ----- 0.578 -0.558 ----- RESID 96 (E): -0.004 -0.262 -1.425 0.708 -0.030 -0.053 RESID 97 (L): 2.933 0.194 -1.631 -0.288 0.073 -0.250 RESID 98 (Q): -0.278 0.024 -1.051 -0.419 0.030 -0.319 RESID 99 (R): -0.747 -0.060 -2.369 -0.067 0.219 0.338 RESID 100 (W): -2.093 -0.243 -2.733 0.276 -0.058 -0.974 RESID 101 (Q): -1.611 -0.215 -1.058 -0.375 -0.163 -0.613 RESID 102 (K): 0.990 -0.091 -0.857 -0.363 -0.403 -0.179 RESID 103 (T): 4.478 -0.196 -1.999 -0.567 -0.804 0.246 RESID 104 (K): 1.683 0.051 -1.654 1.613 -0.549 0.193 RESID 105 (E): -0.605 -0.312 -1.220 0.528 0.037 0.554 RESID 106 (R): 1.427 -0.210 -1.168 0.561 0.771 -0.423 RESID 107 (L): -0.110 -0.241 -2.469 -0.793 -1.042 -0.149 RESID 108 (F): 0.962 -0.393 0.163 0.263 -1.468 -0.079 RESID 109 (R): 2.173 -0.090 -1.394 1.312 0.097 0.119 RESID 110 (L): 0.307 0.066 -0.100 -0.695 -0.891 -0.609 RESID 111 (F): 0.974 0.060 -1.528 -0.357 0.272 -0.577 RESID 112 (S): -1.575 -0.051 -2.114 -0.788 -0.053 -0.565 RESID 113 (G): 2.008 ----- -2.527 0.301 ----- 0.239 RESID 114 (E): -2.533 0.303 -1.777 -0.752 1.410 0.310 RESID 115 (Y): 3.385 -0.283 -3.061 0.080 -0.875 0.876 RESID 116 (I): 0.233 0.239 -2.294 -1.810 0.946 0.238 RESID 117 (S): 4.489 -0.051 -0.889 -0.627 -0.192 0.087 RESID 118 (T): 1.848 -0.315 -1.409 -0.034 -0.390 0.301 RESID 119 (L): 0.263 0.096 0.801 -1.925 -0.654 -0.348 RESID 120 (M): 5.653 -0.598 -0.571 0.905 -2.312 -0.217 RESID 121 (K): 1.075 -0.402 -2.905 1.312 -1.068 -0.663 DATA CS_STAT_INFO N RMS: 2.210 ppm Count: 112 Average Difference: -0.509 +/- 2.161 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 125 Average Difference: 0.111 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.668 ppm Count: 108 Average Difference: 1.359 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 119 Average Difference: 0.127 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 0.779 ppm Count: 113 Average Difference: 0.206 +/- 0.755 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 112 Average Difference: 0.272 +/- 0.501 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 124.064 -1.115 RESID 2 (D): HA 4.444 4.444 4.614 -0.170 RESID 2 (D): C 174.891 174.891 175.071 -0.180 RESID 2 (D): CA 53.622 53.622 53.998 -0.376 RESID 2 (D): CB 41.319 41.319 41.090 0.229 RESID 2 (D): H 8.386 8.386 8.565 -0.179 RESID 3 (E): N 119.296 119.296 122.479 -3.183 RESID 3 (E): HA 3.864 3.864 4.312 -0.448 RESID 3 (E): C 175.006 175.006 175.225 -0.219 RESID 3 (E): CA 58.073 58.073 54.747 3.326 RESID 3 (E): CB 29.567 29.567 27.946 1.621 RESID 3 (E): H 8.601 8.601 7.998 0.603 RESID 4 (Y): N 118.038 118.038 119.960 -1.922 RESID 4 (Y): HA 4.453 4.453 4.001 0.452 RESID 4 (Y): C 174.761 174.761 177.585 -2.824 RESID 4 (Y): CA 57.574 57.574 60.102 -2.529 RESID 4 (Y): CB 38.995 38.995 38.172 0.823 RESID 4 (Y): H 8.049 8.049 7.722 0.327 RESID 5 (S): N 118.519 118.519 113.586 4.933 RESID 5 (S): HA 4.444 4.444 4.450 -0.006 RESID 5 (S): C 171.907 171.907 173.115 -1.208 RESID 5 (S): CA 57.173 57.173 60.132 -2.959 RESID 5 (S): CB 62.104 62.104 61.687 0.417 RESID 5 (S): H 7.759 7.759 8.351 -0.592 RESID 6 (P): HA 4.444 4.444 4.470 -0.026 RESID 6 (P): CA 63.597 63.597 63.344 0.252 RESID 6 (P): CB 32.048 32.048 32.160 -0.112 RESID 8 (R): HA 3.788 3.788 4.006 -0.218 RESID 8 (R): CA 59.500 59.500 59.063 0.437 RESID 8 (R): CB 29.581 29.581 29.317 0.264 RESID 9 (H): N 118.064 118.064 119.017 -0.953 RESID 9 (H): HA 4.282 4.282 4.594 -0.312 RESID 9 (H): C 176.264 176.264 177.163 -0.899 RESID 9 (H): CA 59.043 59.043 59.911 -0.868 RESID 9 (H): CB 30.389 30.389 30.328 0.061 RESID 9 (H): H 7.291 7.291 8.410 -1.119 RESID 10 (D): N 122.089 122.089 121.674 0.415 RESID 10 (D): HA 4.583 4.583 4.692 -0.109 RESID 10 (D): C 177.261 177.261 178.951 -1.690 RESID 10 (D): CA 57.872 57.872 58.207 -0.335 RESID 10 (D): CB 40.569 40.569 41.273 -0.704 RESID 10 (D): H 8.221 8.221 8.838 -0.617 RESID 11 (V): N 119.318 119.318 120.587 -1.269 RESID 11 (V): HA 3.487 3.487 4.166 -0.679 RESID 11 (V): C 175.661 175.661 178.017 -2.356 RESID 11 (V): CA 66.879 66.879 66.584 0.295 RESID 11 (V): CB 31.426 31.426 31.264 0.163 RESID 11 (V): H 8.850 8.850 8.758 0.092 RESID 12 (A): N 121.749 121.749 122.614 -0.865 RESID 12 (A): HA 3.769 3.769 3.937 -0.168 RESID 12 (A): C 179.484 179.484 179.736 -0.252 RESID 12 (A): CA 55.268 55.268 55.590 -0.322 RESID 12 (A): CB 17.742 17.742 18.010 -0.268 RESID 12 (A): H 7.676 7.676 7.677 -0.001 RESID 13 (Q): N 119.544 119.544 118.760 0.784 RESID 13 (Q): HA 4.007 4.007 4.105 -0.098 RESID 13 (Q): C 176.075 176.075 178.716 -2.641 RESID 13 (Q): CA 58.232 58.232 59.301 -1.069 RESID 13 (Q): CB 27.750 27.750 28.335 -0.585 RESID 13 (Q): H 8.151 8.151 8.819 -0.668 RESID 14 (L): N 121.127 121.127 120.448 0.679 RESID 14 (L): HA 3.556 3.556 4.211 -0.655 RESID 14 (L): C 176.935 176.935 178.777 -1.842 RESID 14 (L): CA 57.724 57.724 58.343 -0.619 RESID 14 (L): CB 41.687 41.687 41.409 0.278 RESID 14 (L): H 7.889 7.889 8.773 -0.884 RESID 15 (K): N 120.458 120.458 119.694 0.764 RESID 15 (K): HA 2.662 2.662 3.071 -0.409 RESID 15 (K): C 176.022 176.022 178.489 -2.467 RESID 15 (K): CA 60.038 60.038 58.994 1.044 RESID 15 (K): CB 32.211 32.211 31.496 0.715 RESID 15 (K): H 8.174 8.174 8.747 -0.573 RESID 16 (F): N 119.257 119.257 122.199 -2.942 RESID 16 (F): HA 4.187 4.187 4.101 0.086 RESID 16 (F): C 177.917 177.917 177.468 0.449 RESID 16 (F): CA 60.330 60.330 61.278 -0.948 RESID 16 (F): CB 38.494 38.494 38.980 -0.486 RESID 16 (F): H 7.855 7.855 8.712 -0.857 RESID 17 (L): N 121.489 121.489 119.777 1.712 RESID 17 (L): HA 3.598 3.598 3.564 0.034 RESID 17 (L): C 177.988 177.988 179.141 -1.153 RESID 17 (L): CA 57.962 57.962 58.491 -0.529 RESID 17 (L): CB 41.698 41.698 40.420 1.278 RESID 17 (L): H 8.560 8.560 8.734 -0.174 RESID 18 (C): N 116.216 116.216 118.913 -2.697 RESID 18 (C): HA 4.235 4.235 4.142 0.093 RESID 18 (C): C 176.987 176.987 177.222 -0.235 RESID 18 (C): CA 65.574 65.574 63.272 2.302 RESID 18 (C): CB 27.304 27.304 25.752 1.552 RESID 18 (C): H 8.194 8.194 8.636 -0.442 RESID 19 (E): N 123.947 123.947 120.657 3.290 RESID 19 (E): HA 3.885 3.885 4.250 -0.365 RESID 19 (E): C 176.436 176.436 179.315 -2.879 RESID 19 (E): CA 59.886 59.886 59.974 -0.088 RESID 19 (E): CB 29.281 29.281 29.337 -0.056 RESID 19 (E): H 8.842 8.842 8.950 -0.108 RESID 20 (S): N 116.500 116.500 115.716 0.784 RESID 20 (S): HA 4.056 4.056 4.176 -0.120 RESID 20 (S): C 174.835 174.835 176.414 -1.579 RESID 20 (S): CA 61.729 61.729 61.583 0.146 RESID 20 (S): CB 62.360 62.360 62.515 -0.155 RESID 20 (S): H 8.198 8.198 8.465 -0.267 RESID 21 (L): N 121.186 121.186 124.342 -3.156 RESID 21 (L): HA 3.911 3.911 3.983 -0.072 RESID 21 (L): C 175.905 175.905 178.229 -2.324 RESID 21 (L): CA 57.953 57.953 58.768 -0.815 RESID 21 (L): CB 41.609 41.609 42.023 -0.414 RESID 21 (L): H 7.970 7.970 8.462 -0.492 RESID 22 (Y): N 119.690 119.690 120.738 -1.048 RESID 22 (Y): HA 4.318 4.318 4.507 -0.189 RESID 22 (Y): C 175.453 175.453 177.937 -2.484 RESID 22 (Y): CA 62.240 62.240 59.362 2.877 RESID 22 (Y): CB 37.143 37.143 37.698 -0.555 RESID 22 (Y): H 7.473 7.473 9.323 -1.850 RESID 23 (D): N 118.291 118.291 118.824 -0.533 RESID 23 (D): HA 4.047 4.047 4.187 -0.140 RESID 23 (D): C 178.796 178.796 178.523 0.273 RESID 23 (D): CA 57.284 57.284 57.764 -0.480 RESID 23 (D): CB 39.883 39.883 40.834 -0.951 RESID 23 (D): H 8.249 8.249 8.065 0.184 RESID 24 (E): N 120.605 120.605 119.707 0.898 RESID 24 (E): HA 3.931 3.931 3.929 0.002 RESID 24 (E): C 178.457 178.457 179.539 -1.082 RESID 24 (E): CA 58.561 58.561 59.434 -0.873 RESID 24 (E): CB 28.922 28.922 29.249 -0.327 RESID 24 (E): H 8.347 8.347 8.744 -0.397 RESID 25 (G): N 111.777 111.777 109.036 2.741 RESID 25 (G): C 173.906 173.906 176.410 -2.504 RESID 25 (G): CA 47.468 47.468 47.401 0.067 RESID 25 (G): H 8.701 8.701 9.036 -0.335 RESID 26 (I): N 122.263 122.263 123.695 -1.432 RESID 26 (I): HA 3.757 3.757 3.818 -0.061 RESID 26 (I): C 178.116 178.116 178.349 -0.233 RESID 26 (I): CA 62.231 62.231 63.802 -1.571 RESID 26 (I): CB 35.688 35.688 36.946 -1.258 RESID 26 (I): H 8.717 8.717 8.593 0.124 RESID 27 (A): N 122.092 122.092 121.951 0.141 RESID 27 (A): HA 3.960 3.960 3.986 -0.026 RESID 27 (A): C 178.428 178.428 178.556 -0.128 RESID 27 (A): CA 54.493 54.493 55.093 -0.600 RESID 27 (A): CB 18.050 18.050 18.565 -0.515 RESID 27 (A): H 7.672 7.672 8.649 -0.977 RESID 28 (T): N 115.031 115.031 113.017 2.014 RESID 28 (T): HA 3.734 3.734 4.230 -0.496 RESID 28 (T): C 174.403 174.403 176.731 -2.328 RESID 28 (T): CA 65.750 65.750 65.820 -0.070 RESID 28 (T): CB 68.530 68.530 69.254 -0.724 RESID 28 (T): H 7.554 7.554 7.698 -0.144 RESID 29 (L): N 121.356 121.356 120.945 0.411 RESID 29 (L): HA 3.810 3.810 4.136 -0.326 RESID 29 (L): C 176.694 176.694 178.631 -1.937 RESID 29 (L): CA 56.494 56.494 56.856 -0.362 RESID 29 (L): CB 42.179 42.179 41.659 0.520 RESID 29 (L): H 7.580 7.580 8.781 -1.201 RESID 30 (G): CA 44.903 44.903 45.142 -0.239 RESID 31 (D): N 119.983 119.983 120.911 -0.928 RESID 31 (D): HA 4.563 4.563 4.368 0.195 RESID 31 (D): C 175.609 175.609 176.342 -0.733 RESID 31 (D): CA 53.883 53.883 54.672 -0.789 RESID 31 (D): CB 41.558 41.558 42.107 -0.549 RESID 31 (D): H 8.017 8.017 7.544 0.473 RESID 32 (S): N 118.027 118.027 116.608 1.419 RESID 32 (S): HA 4.191 4.191 4.468 -0.277 RESID 32 (S): C 178.747 178.747 175.063 3.684 RESID 32 (S): CA 59.247 59.247 58.348 0.899 RESID 32 (S): CB 63.224 63.224 60.930 2.294 RESID 32 (S): H 8.284 8.284 8.485 -0.201 RESID 33 (H): HA 4.345 4.345 4.219 0.126 RESID 33 (H): CA 57.029 57.029 59.189 -2.160 RESID 33 (H): CB 29.559 29.559 29.517 0.042 RESID 34 (H): N 117.885 117.885 116.868 1.017 RESID 34 (H): HA 4.484 4.484 4.493 -0.009 RESID 34 (H): CA 55.947 55.947 56.659 -0.712 RESID 34 (H): CB 29.767 29.767 30.146 -0.379 RESID 34 (H): H 7.896 7.896 8.482 -0.586 RESID 35 (G): N 108.681 108.681 107.029 1.652 RESID 35 (G): C 172.466 172.466 174.045 -1.579 RESID 35 (G): CA 45.299 45.299 44.668 0.631 RESID 35 (G): H 7.864 7.864 8.172 -0.308 RESID 36 (W): N 120.973 120.973 120.022 0.951 RESID 36 (W): HA 4.494 4.494 4.661 -0.167 RESID 36 (W): C 174.594 174.594 176.537 -1.943 RESID 36 (W): CA 57.866 57.866 57.280 0.586 RESID 36 (W): CB 29.587 29.587 30.271 -0.684 RESID 36 (W): H 7.809 7.809 7.620 0.189 RESID 37 (V): N 122.778 122.778 115.422 7.356 RESID 37 (V): HA 3.787 3.787 4.155 -0.368 RESID 37 (V): C 173.396 173.396 174.776 -1.380 RESID 37 (V): CA 61.284 61.284 62.029 -0.745 RESID 37 (V): CB 33.534 33.534 32.404 1.130 RESID 37 (V): H 7.712 7.712 8.197 -0.485 RESID 38 (N): N 121.869 121.869 121.309 0.560 RESID 38 (N): HA 4.235 4.235 4.922 -0.687 RESID 38 (N): C 172.186 172.186 174.168 -1.982 RESID 38 (N): CA 54.070 54.070 52.390 1.680 RESID 38 (N): CB 40.629 40.629 40.378 0.251 RESID 38 (N): H 7.768 7.768 8.915 -1.147 RESID 39 (D): N 123.332 123.332 123.950 -0.618 RESID 39 (D): HA 4.859 4.859 4.638 0.221 RESID 39 (D): C 173.301 173.301 175.654 -2.353 RESID 39 (D): CA 49.860 49.860 52.378 -2.518 RESID 39 (D): CB 41.708 41.708 41.569 0.139 RESID 39 (D): H 8.300 8.300 8.734 -0.434 RESID 40 (P): HA 4.156 4.156 4.311 -0.155 RESID 40 (P): CA 63.934 63.934 64.099 -0.165 RESID 40 (P): CB 32.892 32.892 32.081 0.811 RESID 41 (T): N 107.824 107.824 108.979 -1.155 RESID 41 (T): HA 4.191 4.191 4.196 -0.005 RESID 41 (T): C 173.405 173.405 174.815 -1.410 RESID 41 (T): CA 61.283 61.283 62.281 -0.998 RESID 41 (T): CB 69.351 69.351 69.126 0.225 RESID 41 (T): H 7.923 7.923 7.812 0.111 RESID 42 (S): N 118.745 118.745 118.729 0.016 RESID 42 (S): HA 4.187 4.187 4.141 0.046 RESID 42 (S): C 172.750 172.750 175.779 -3.029 RESID 42 (S): CA 58.320 58.320 58.970 -0.650 RESID 42 (S): CB 64.569 64.569 63.858 0.712 RESID 42 (S): H 7.705 7.705 7.525 0.180 RESID 43 (A): N 124.591 124.591 128.165 -3.574 RESID 43 (A): HA 3.960 3.960 3.920 0.040 RESID 43 (A): C 178.795 178.795 179.316 -0.521 RESID 43 (A): CA 55.136 55.136 55.438 -0.302 RESID 43 (A): CB 18.144 18.144 18.517 -0.373 RESID 43 (A): H 8.540 8.540 8.901 -0.361 RESID 44 (V): N 115.734 115.734 115.782 -0.048 RESID 44 (V): HA 3.719 3.719 3.498 0.221 RESID 44 (V): C 176.057 176.057 177.898 -1.841 RESID 44 (V): CA 64.702 64.702 65.467 -0.765 RESID 44 (V): CB 31.735 31.735 30.845 0.890 RESID 44 (V): H 7.836 7.836 8.059 -0.223 RESID 45 (N): N 123.038 123.038 118.641 4.397 RESID 45 (N): HA 4.044 4.044 3.886 0.158 RESID 45 (N): C 176.022 176.022 177.860 -1.838 RESID 45 (N): CA 56.835 56.835 56.080 0.755 RESID 45 (N): CB 37.721 37.721 38.324 -0.603 RESID 45 (N): H 7.709 7.709 7.366 0.343 RESID 46 (L): N 122.005 122.005 120.445 1.560 RESID 46 (L): HA 3.926 3.926 3.824 0.102 RESID 46 (L): C 178.192 178.192 178.928 -0.736 RESID 46 (L): CA 58.043 58.043 58.181 -0.138 RESID 46 (L): CB 40.830 40.830 41.312 -0.482 RESID 46 (L): H 8.239 8.239 8.215 0.024 RESID 47 (Q): N 119.394 119.394 119.029 0.365 RESID 47 (Q): HA 3.971 3.971 3.894 0.077 RESID 47 (Q): C 177.762 177.762 178.725 -0.963 RESID 47 (Q): CA 58.691 58.691 59.363 -0.672 RESID 47 (Q): CB 28.127 28.127 28.652 -0.525 RESID 47 (Q): H 7.825 7.825 8.519 -0.694 RESID 48 (L): N 122.808 122.808 119.910 2.898 RESID 48 (L): HA 3.743 3.743 3.741 0.002 RESID 48 (L): C 177.366 177.366 178.826 -1.460 RESID 48 (L): CA 58.274 58.274 58.923 -0.649 RESID 48 (L): CB 41.459 41.459 41.040 0.419 RESID 48 (L): H 7.625 7.625 8.846 -1.221 RESID 49 (N): N 117.784 117.784 118.314 -0.530 RESID 49 (N): HA 4.286 4.286 4.388 -0.102 RESID 49 (N): C 176.893 176.893 177.373 -0.480 RESID 49 (N): CA 56.136 56.136 57.428 -1.292 RESID 49 (N): CB 37.610 37.610 38.351 -0.741 RESID 49 (N): H 7.797 7.797 8.061 -0.264 RESID 50 (D): N 120.887 120.887 121.879 -0.992 RESID 50 (D): HA 4.304 4.304 4.371 -0.067 RESID 50 (D): C 177.452 177.452 178.611 -1.159 RESID 50 (D): CA 57.387 57.387 58.051 -0.664 RESID 50 (D): CB 40.590 40.590 41.014 -0.424 RESID 50 (D): H 7.868 7.868 8.510 -0.642 RESID 51 (L): N 123.117 123.117 120.709 2.408 RESID 51 (L): HA 4.158 4.158 3.799 0.359 RESID 51 (L): C 177.345 177.345 179.161 -1.816 RESID 51 (L): CA 57.964 57.964 59.249 -1.285 RESID 51 (L): CB 41.001 41.001 41.990 -0.989 RESID 51 (L): H 7.627 7.627 8.558 -0.931 RESID 52 (I): N 120.007 120.007 118.612 1.395 RESID 52 (I): HA 3.367 3.367 3.524 -0.157 RESID 52 (I): C 176.246 176.246 178.105 -1.859 RESID 52 (I): CA 67.020 67.020 65.988 1.032 RESID 52 (I): CB 38.182 38.182 37.430 0.752 RESID 52 (I): H 8.309 8.309 8.736 -0.427 RESID 53 (E): N 117.619 117.619 119.632 -2.013 RESID 53 (E): HA 3.931 3.931 3.935 -0.004 RESID 53 (E): C 178.193 178.193 178.817 -0.624 RESID 53 (E): CA 59.453 59.453 60.001 -0.548 RESID 53 (E): CB 29.348 29.348 29.578 -0.230 RESID 53 (E): H 7.965 7.965 8.164 -0.199 RESID 54 (H): N 120.335 120.335 120.506 -0.171 RESID 54 (H): HA 4.312 4.312 4.307 0.005 RESID 54 (H): C 177.331 177.331 178.211 -0.880 RESID 54 (H): CA 59.562 59.562 60.017 -0.455 RESID 54 (H): CB 30.197 30.197 29.924 0.273 RESID 54 (H): H 8.117 8.117 8.771 -0.654 RESID 55 (I): N 120.694 120.694 119.289 1.405 RESID 55 (I): HA 3.439 3.439 3.893 -0.454 RESID 55 (I): C 176.281 176.281 177.593 -1.312 RESID 55 (I): CA 65.951 65.951 64.906 1.045 RESID 55 (I): CB 37.029 37.029 37.768 -0.739 RESID 55 (I): H 8.655 8.655 8.760 -0.105 RESID 56 (A): N 123.896 123.896 123.111 0.785 RESID 56 (A): HA 3.761 3.761 3.884 -0.123 RESID 56 (A): C 179.581 179.581 179.633 -0.052 RESID 56 (A): CA 55.612 55.612 55.810 -0.198 RESID 56 (A): CB 17.649 17.649 18.080 -0.431 RESID 56 (A): H 9.063 9.063 8.674 0.389 RESID 57 (S): N 114.014 114.014 115.115 -1.101 RESID 57 (S): HA 4.165 4.165 4.160 0.005 RESID 57 (S): C 175.540 175.540 176.438 -0.898 RESID 57 (S): CA 61.491 61.491 60.976 0.515 RESID 57 (S): CB 62.640 62.640 62.526 0.114 RESID 57 (S): H 7.918 7.918 8.676 -0.758 RESID 58 (F): N 125.013 125.013 124.498 0.515 RESID 58 (F): HA 4.018 4.018 4.364 -0.346 RESID 58 (F): C 177.343 177.343 177.804 -0.461 RESID 58 (F): CA 61.676 61.676 59.900 1.776 RESID 58 (F): CB 39.184 39.184 38.873 0.311 RESID 58 (F): H 8.024 8.024 7.644 0.380 RESID 59 (V): N 120.373 120.373 120.694 -0.321 RESID 59 (V): HA 3.657 3.657 3.093 0.564 RESID 59 (V): C 175.403 175.403 177.619 -2.216 RESID 59 (V): CA 66.102 66.102 67.225 -1.123 RESID 59 (V): CB 31.438 31.438 31.464 -0.026 RESID 59 (V): H 9.263 9.263 8.807 0.456 RESID 60 (M): N 120.360 120.360 118.345 2.015 RESID 60 (M): HA 4.002 4.002 3.913 0.089 RESID 60 (M): C 177.417 177.417 177.986 -0.569 RESID 60 (M): CA 59.396 59.396 60.274 -0.878 RESID 60 (M): CB 31.986 31.986 32.165 -0.179 RESID 60 (M): H 7.826 7.826 7.942 -0.116 RESID 61 (S): N 113.289 113.289 115.015 -1.726 RESID 61 (S): HA 4.035 4.035 4.114 -0.079 RESID 61 (S): CA 61.619 61.619 61.327 0.292 RESID 61 (S): CB 62.600 62.600 62.153 0.447 RESID 61 (S): H 7.230 7.230 7.557 -0.327 RESID 62 (F): N 126.395 126.395 124.487 1.908 RESID 62 (F): HA 3.641 3.641 4.284 -0.643 RESID 62 (F): CA 61.944 61.944 61.593 0.351 RESID 62 (F): CB 40.462 40.462 38.820 1.642 RESID 62 (F): H 8.681 8.681 8.163 0.518 RESID 63 (K): N 116.676 116.676 117.373 -0.697 RESID 63 (K): HA 4.032 4.032 4.345 -0.313 RESID 63 (K): C 177.262 177.262 178.298 -1.036 RESID 63 (K): CA 58.688 58.688 58.719 -0.032 RESID 63 (K): CB 32.849 32.849 32.385 0.464 RESID 63 (K): H 8.585 8.585 8.267 0.318 RESID 64 (I): N 117.020 117.020 118.749 -1.729 RESID 64 (I): HA 3.523 3.523 3.787 -0.264 RESID 64 (I): C 176.151 176.151 178.117 -1.966 RESID 64 (I): CA 62.993 62.993 63.927 -0.934 RESID 64 (I): CB 38.177 38.177 38.085 0.092 RESID 64 (I): H 6.751 6.751 7.972 -1.221 RESID 65 (K): N 120.165 120.165 118.294 1.871 RESID 65 (K): HA 3.439 3.439 4.137 -0.698 RESID 65 (K): C 175.133 175.133 176.502 -1.369 RESID 65 (K): CA 58.955 58.955 58.306 0.649 RESID 65 (K): CB 32.957 32.957 33.221 -0.264 RESID 65 (K): H 7.058 7.058 8.231 -1.173 RESID 66 (Y): N 115.421 115.421 120.301 -4.880 RESID 66 (Y): HA 4.888 4.888 4.775 0.113 RESID 66 (Y): C 173.061 173.061 172.980 0.081 RESID 66 (Y): CA 54.529 54.529 54.827 -0.298 RESID 66 (Y): CB 36.669 36.669 40.690 -4.021 RESID 66 (Y): H 7.784 7.784 7.730 0.054 RESID 67 (P): HA 4.357 4.357 4.593 -0.236 RESID 67 (P): CA 64.510 64.510 63.985 0.525 RESID 67 (P): CB 31.905 31.905 32.357 -0.452 RESID 68 (D): N 117.110 117.110 120.258 -3.148 RESID 68 (D): HA 4.727 4.727 4.194 0.533 RESID 68 (D): C 175.024 175.024 176.333 -1.309 RESID 68 (D): CA 54.743 54.743 55.676 -0.933 RESID 68 (D): CB 40.494 40.494 40.262 0.232 RESID 68 (D): H 8.548 8.548 7.789 0.759 RESID 69 (D): N 122.994 122.994 115.918 7.076 RESID 69 (D): HA 4.991 4.991 4.358 0.633 RESID 69 (D): C 174.782 174.782 177.925 -3.143 RESID 69 (D): CA 54.315 54.315 53.777 0.538 RESID 69 (D): CB 40.163 40.163 39.918 0.245 RESID 69 (D): H 7.545 7.545 7.780 -0.235 RESID 70 (G): N 107.712 107.712 108.954 -1.242 RESID 70 (G): C 173.987 173.987 175.425 -1.438 RESID 70 (G): CA 47.332 47.332 47.566 -0.233 RESID 70 (G): H 7.879 7.879 7.821 0.058 RESID 71 (D): N 119.785 119.785 121.277 -1.492 RESID 71 (D): HA 4.195 4.195 4.319 -0.124 RESID 71 (D): C 177.114 177.114 177.972 -0.858 RESID 71 (D): CA 57.052 57.052 57.183 -0.131 RESID 71 (D): CB 39.345 39.345 40.697 -1.352 RESID 71 (D): H 8.447 8.447 7.935 0.512 RESID 72 (L): N 119.776 119.776 120.339 -0.563 RESID 72 (L): HA 3.867 3.867 3.808 0.059 RESID 72 (L): C 176.531 176.531 177.926 -1.395 RESID 72 (L): CA 57.452 57.452 58.209 -0.757 RESID 72 (L): CB 41.735 41.735 41.633 0.102 RESID 72 (L): H 7.562 7.562 7.300 0.262 RESID 73 (S): N 113.964 113.964 115.519 -1.555 RESID 73 (S): HA 3.605 3.605 3.859 -0.254 RESID 73 (S): C 174.610 174.610 176.534 -1.924 RESID 73 (S): CA 62.161 62.161 61.629 0.532 RESID 73 (S): CB 62.158 62.158 62.588 -0.430 RESID 73 (S): H 8.050 8.050 8.482 -0.432 RESID 74 (E): N 119.742 119.742 123.139 -3.397 RESID 74 (E): HA 4.071 4.071 3.997 0.074 RESID 74 (E): C 178.089 178.089 178.767 -0.678 RESID 74 (E): CA 59.102 59.102 59.399 -0.297 RESID 74 (E): CB 29.213 29.213 29.411 -0.198 RESID 74 (E): H 8.623 8.623 8.332 0.291 RESID 75 (L): N 122.325 122.325 120.790 1.535 RESID 75 (L): HA 4.243 4.243 4.366 -0.123 RESID 75 (L): C 177.962 177.962 179.258 -1.296 RESID 75 (L): CA 57.380 57.380 57.745 -0.365 RESID 75 (L): CB 41.404 41.404 41.200 0.204 RESID 75 (L): H 7.255 7.255 8.386 -1.131 RESID 76 (V): N 119.514 119.514 120.181 -0.667 RESID 76 (V): HA 3.587 3.587 3.637 -0.050 RESID 76 (V): C 176.909 176.909 178.642 -1.733 RESID 76 (V): CA 67.260 67.260 66.995 0.265 RESID 76 (V): CB 30.943 30.943 30.687 0.256 RESID 76 (V): H 8.235 8.235 8.653 -0.418 RESID 77 (E): N 118.692 118.692 119.875 -1.183 RESID 77 (E): HA 3.739 3.739 3.861 -0.122 RESID 77 (E): C 177.692 177.692 179.210 -1.518 RESID 77 (E): CA 61.007 61.007 60.227 0.780 RESID 77 (E): CB 29.157 29.157 29.331 -0.174 RESID 77 (E): H 8.204 8.204 8.939 -0.735 RESID 78 (E): N 121.945 121.945 119.860 2.085 RESID 78 (E): HA 4.028 4.028 4.038 -0.010 RESID 78 (E): C 176.559 176.559 179.015 -2.456 RESID 78 (E): CA 59.574 59.574 59.658 -0.084 RESID 78 (E): CB 29.885 29.885 29.674 0.211 RESID 78 (E): H 8.058 8.058 8.613 -0.555 RESID 79 (Y): N 119.945 119.945 121.353 -1.408 RESID 79 (Y): HA 4.400 4.400 4.214 0.186 RESID 79 (Y): C 178.365 178.365 177.993 0.372 RESID 79 (Y): CA 60.101 60.101 60.449 -0.348 RESID 79 (Y): CB 38.638 38.638 38.323 0.315 RESID 79 (Y): H 8.347 8.347 8.621 -0.274 RESID 80 (L): N 123.586 123.586 118.833 4.753 RESID 80 (L): HA 3.649 3.649 3.827 -0.178 RESID 80 (L): C 177.594 177.594 179.265 -1.671 RESID 80 (L): CA 58.679 58.679 58.385 0.294 RESID 80 (L): CB 40.642 40.642 41.037 -0.395 RESID 80 (L): H 9.113 9.113 8.854 0.259 RESID 81 (D): N 121.522 121.522 119.205 2.317 RESID 81 (D): HA 4.406 4.406 4.372 0.034 RESID 81 (D): C 178.021 178.021 178.372 -0.351 RESID 81 (D): CA 57.689 57.689 57.985 -0.296 RESID 81 (D): CB 40.642 40.642 40.737 -0.095 RESID 81 (D): H 8.228 8.228 8.217 0.011 RESID 82 (D): N 120.931 120.931 119.817 1.114 RESID 82 (D): HA 4.422 4.422 4.419 0.003 RESID 82 (D): C 178.342 178.342 178.966 -0.624 RESID 82 (D): CA 57.907 57.907 57.655 0.252 RESID 82 (D): CB 40.833 40.833 40.663 0.170 RESID 82 (D): H 9.139 9.139 8.661 0.478 RESID 83 (T): N 118.686 118.686 116.919 1.767 RESID 83 (T): HA 3.415 3.415 3.623 -0.208 RESID 83 (T): C 173.663 173.663 176.533 -2.870 RESID 83 (T): CA 67.258 67.258 66.914 0.344 RESID 83 (T): CB 68.017 68.017 68.892 -0.875 RESID 83 (T): H 8.394 8.394 8.731 -0.337 RESID 84 (Y): N 122.004 122.004 123.096 -1.092 RESID 84 (Y): HA 3.743 3.743 4.110 -0.367 RESID 84 (Y): C 177.983 177.983 177.714 0.269 RESID 84 (Y): CA 62.107 62.107 62.236 -0.129 RESID 84 (Y): CB 38.451 38.451 38.439 0.012 RESID 84 (Y): H 8.561 8.561 8.727 -0.166 RESID 85 (T): N 116.249 116.249 115.691 0.558 RESID 85 (T): HA 3.409 3.409 3.746 -0.337 RESID 85 (T): C 174.628 174.628 176.704 -2.076 RESID 85 (T): CA 66.483 66.483 66.223 0.260 RESID 85 (T): CB 68.604 68.604 68.561 0.043 RESID 85 (T): H 8.749 8.749 8.759 -0.010 RESID 86 (L): N 121.835 121.835 122.067 -0.232 RESID 86 (L): HA 3.555 3.555 4.027 -0.472 RESID 86 (L): C 176.057 176.057 179.484 -3.427 RESID 86 (L): CA 58.006 58.006 57.371 0.635 RESID 86 (L): CB 41.773 41.773 40.446 1.327 RESID 86 (L): H 7.257 7.257 8.154 -0.897 RESID 87 (F): N 111.264 111.264 116.082 -4.818 RESID 87 (F): HA 3.977 3.977 4.120 -0.143 RESID 87 (F): C 174.687 174.687 177.870 -3.183 RESID 87 (F): CA 60.740 60.740 60.411 0.329 RESID 87 (F): CB 38.431 38.431 37.708 0.723 RESID 87 (F): H 7.168 7.168 7.723 -0.555 RESID 88 (S): N 112.848 112.848 113.150 -0.302 RESID 88 (S): HA 4.207 4.207 4.098 0.109 RESID 88 (S): C 172.760 172.760 174.314 -1.554 RESID 88 (S): CA 58.725 58.725 59.966 -1.241 RESID 88 (S): CB 63.342 63.342 63.334 0.008 RESID 88 (S): H 7.290 7.290 7.613 -0.323 RESID 89 (S): N 116.554 116.554 117.639 -1.085 RESID 89 (S): HA 4.347 4.347 4.453 -0.106 RESID 89 (S): C 172.251 172.251 174.007 -1.756 RESID 89 (S): CA 57.597 57.597 57.662 -0.065 RESID 89 (S): CB 64.426 64.426 63.928 0.498 RESID 89 (S): H 7.064 7.064 7.773 -0.709 RESID 90 (Y): N 122.348 122.348 126.073 -3.725 RESID 90 (Y): HA 4.343 4.343 4.202 0.141 RESID 90 (Y): C 175.043 175.043 176.095 -1.052 RESID 90 (Y): CA 58.972 58.972 60.669 -1.697 RESID 90 (Y): CB 37.626 37.626 38.899 -1.273 RESID 90 (Y): H 8.446 8.446 8.952 -0.506 RESID 91 (G): N 111.349 111.349 103.807 7.542 RESID 91 (G): C 170.874 170.874 173.248 -2.374 RESID 91 (G): CA 44.734 44.734 43.999 0.735 RESID 91 (G): H 7.820 7.820 7.756 0.064 RESID 92 (I): N 121.703 121.703 125.009 -3.306 RESID 92 (I): HA 3.878 3.878 3.658 0.220 RESID 92 (I): C 173.956 173.956 175.753 -1.797 RESID 92 (I): CA 60.127 60.127 60.784 -0.657 RESID 92 (I): CB 38.442 38.442 36.438 2.004 RESID 92 (I): H 8.032 8.032 9.343 -1.311 RESID 93 (N): N 125.791 125.791 127.257 -1.466 RESID 93 (N): HA 4.914 4.914 4.932 -0.018 RESID 93 (N): C 173.468 173.468 176.334 -2.866 RESID 93 (N): CA 51.442 51.442 52.599 -1.157 RESID 93 (N): CB 40.147 40.147 40.208 -0.061 RESID 93 (N): H 8.423 8.423 8.933 -0.510 RESID 94 (D): N 122.019 122.019 123.428 -1.409 RESID 94 (D): HA 4.491 4.491 4.483 0.008 RESID 94 (D): CA 59.118 59.118 58.467 0.651 RESID 94 (D): CB 39.288 39.288 38.712 0.576 RESID 94 (D): H 8.710 8.710 8.991 -0.281 RESID 95 (P): HA 4.154 4.154 4.248 -0.094 RESID 95 (P): CA 66.554 66.554 65.787 0.767 RESID 95 (P): CB 30.749 30.749 31.072 -0.323 RESID 96 (E): N 117.965 117.965 118.285 -0.320 RESID 96 (E): HA 3.861 3.861 4.065 -0.204 RESID 96 (E): C 177.730 177.730 178.975 -1.245 RESID 96 (E): CA 59.882 59.882 58.955 0.927 RESID 96 (E): CB 28.838 28.838 28.787 0.051 RESID 96 (E): H 7.954 7.954 8.311 -0.357 RESID 97 (L): N 124.427 124.427 122.488 1.939 RESID 97 (L): HA 4.109 4.109 3.887 0.222 RESID 97 (L): C 177.211 177.211 178.654 -1.443 RESID 97 (L): CA 58.051 58.051 58.308 -0.257 RESID 97 (L): CB 41.771 41.771 41.885 -0.114 RESID 97 (L): H 7.825 7.825 8.515 -0.690 RESID 98 (Q): N 117.195 117.195 117.261 -0.066 RESID 98 (Q): HA 3.990 3.990 4.040 -0.050 RESID 98 (Q): C 177.762 177.762 178.805 -1.043 RESID 98 (Q): CA 58.623 58.623 58.976 -0.353 RESID 98 (Q): CB 28.001 28.001 27.743 0.258 RESID 98 (Q): H 8.481 8.481 8.787 -0.306 RESID 99 (R): N 119.687 119.687 120.262 -0.575 RESID 99 (R): HA 3.922 3.922 4.092 -0.170 RESID 99 (R): C 176.055 176.055 178.541 -2.486 RESID 99 (R): CA 59.613 59.613 59.715 -0.102 RESID 99 (R): CB 30.322 30.322 29.732 0.590 RESID 99 (R): H 7.836 7.836 7.427 0.409 RESID 100 (W): N 119.762 119.762 122.135 -2.373 RESID 100 (W): HA 4.229 4.229 4.579 -0.350 RESID 100 (W): C 176.004 176.004 178.927 -2.923 RESID 100 (W): CA 62.005 62.005 61.783 0.222 RESID 100 (W): CB 28.948 28.948 29.091 -0.143 RESID 100 (W): H 7.731 7.731 7.960 -0.229 RESID 101 (Q): N 115.464 115.464 116.816 -1.352 RESID 101 (Q): HA 3.485 3.485 3.830 -0.345 RESID 101 (Q): C 177.498 177.498 178.582 -1.084 RESID 101 (Q): CA 59.164 59.164 59.735 -0.571 RESID 101 (Q): CB 28.082 28.082 28.282 -0.200 RESID 101 (Q): H 8.277 8.277 8.888 -0.611 RESID 102 (K): N 119.856 119.856 118.799 1.057 RESID 102 (K): HA 3.912 3.912 4.095 -0.183 RESID 102 (K): C 178.364 178.364 179.209 -0.845 RESID 102 (K): CA 59.179 59.179 59.446 -0.267 RESID 102 (K): CB 31.825 31.825 32.429 -0.604 RESID 102 (K): H 8.047 8.047 8.281 -0.234 RESID 103 (T): N 121.217 121.217 116.986 4.231 RESID 103 (T): HA 3.658 3.658 3.926 -0.268 RESID 103 (T): C 174.266 174.266 176.192 -1.926 RESID 103 (T): CA 66.206 66.206 66.982 -0.776 RESID 103 (T): CB 67.515 67.515 68.374 -0.858 RESID 103 (T): H 8.816 8.816 8.643 0.173 RESID 104 (K): N 122.265 122.265 120.781 1.484 RESID 104 (K): HA 3.051 3.051 3.132 -0.081 RESID 104 (K): C 176.952 176.952 178.521 -1.569 RESID 104 (K): CA 60.520 60.520 59.071 1.449 RESID 104 (K): CB 30.340 30.340 31.103 -0.763 RESID 104 (K): H 8.258 8.258 8.335 -0.077 RESID 105 (E): N 118.912 118.912 119.612 -0.700 RESID 105 (E): HA 3.598 3.598 3.736 -0.138 RESID 105 (E): C 178.038 178.038 178.905 -0.867 RESID 105 (E): CA 59.518 59.518 59.117 0.401 RESID 105 (E): CB 29.032 29.032 29.013 0.019 RESID 105 (E): H 7.963 7.963 7.395 0.568 RESID 106 (R): N 120.201 120.201 119.281 0.920 RESID 106 (R): HA 3.696 3.696 3.960 -0.264 RESID 106 (R): C 177.744 177.744 179.001 -1.257 RESID 106 (R): CA 59.994 59.994 59.260 0.734 RESID 106 (R): CB 30.788 30.788 30.126 0.662 RESID 106 (R): H 7.940 7.940 8.360 -0.420 RESID 107 (L): N 120.982 120.982 120.091 0.891 RESID 107 (L): HA 3.745 3.745 4.043 -0.298 RESID 107 (L): C 176.173 176.173 178.699 -2.526 RESID 107 (L): CA 57.437 57.437 57.453 -0.016 RESID 107 (L): CB 40.869 40.869 41.442 -0.573 RESID 107 (L): H 8.242 8.242 8.180 0.062 RESID 108 (F): N 117.793 117.793 119.226 -1.433 RESID 108 (F): HA 4.002 4.002 4.186 -0.184 RESID 108 (F): C 177.654 177.654 177.847 -0.193 RESID 108 (F): CA 61.189 61.189 62.162 -0.973 RESID 108 (F): CB 36.785 36.785 38.345 -1.560 RESID 108 (F): H 8.772 8.772 8.694 0.078 RESID 109 (R): N 121.726 121.726 118.833 2.893 RESID 109 (R): HA 4.006 4.006 4.020 -0.014 RESID 109 (R): C 177.785 177.785 178.759 -0.974 RESID 109 (R): CA 59.342 59.342 58.961 0.381 RESID 109 (R): CB 29.798 29.798 29.452 0.346 RESID 109 (R): H 7.865 7.865 7.999 -0.134 RESID 110 (L): N 121.486 121.486 119.920 1.566 RESID 110 (L): HA 4.094 4.094 4.095 -0.001 RESID 110 (L): C 178.537 178.537 179.442 -0.905 RESID 110 (L): CA 57.841 57.841 58.168 -0.327 RESID 110 (L): CB 40.821 40.821 41.972 -1.151 RESID 110 (L): H 7.338 7.338 7.486 -0.148 RESID 111 (F): N 115.883 115.883 117.257 -1.374 RESID 111 (F): HA 4.316 4.316 4.202 0.114 RESID 111 (F): C 175.369 175.369 177.135 -1.766 RESID 111 (F): CA 59.079 59.079 60.597 -1.518 RESID 111 (F): CB 38.511 38.511 38.576 -0.065 RESID 111 (F): H 7.584 7.584 8.647 -1.063 RESID 112 (S): N 111.693 111.693 112.556 -0.863 RESID 112 (S): HA 4.329 4.329 4.501 -0.172 RESID 112 (S): C 173.353 173.353 175.072 -1.719 RESID 112 (S): CA 59.050 59.050 58.868 0.182 RESID 112 (S): CB 63.841 63.841 63.088 0.753 RESID 112 (S): H 7.554 7.554 8.055 -0.501 RESID 113 (G): N 109.665 109.665 108.105 1.560 RESID 113 (G): C 173.407 173.407 174.911 -1.504 RESID 113 (G): CA 45.374 45.374 45.062 0.312 RESID 113 (G): H 7.781 7.781 7.610 0.171 RESID 114 (E): N 121.028 121.028 121.508 -0.480 RESID 114 (E): HA 4.002 4.002 3.881 0.121 RESID 114 (E): C 175.971 175.971 177.557 -1.586 RESID 114 (E): CA 58.310 58.310 58.584 -0.274 RESID 114 (E): CB 30.164 30.164 29.368 0.796 RESID 114 (E): H 8.414 8.414 7.904 0.510 RESID 115 (Y): N 118.828 118.828 115.597 3.231 RESID 115 (Y): HA 4.312 4.312 4.570 -0.258 RESID 115 (Y): C 175.248 175.248 177.964 -2.716 RESID 115 (Y): CA 59.734 59.734 60.050 -0.316 RESID 115 (Y): CB 38.371 38.371 38.797 -0.427 RESID 115 (Y): H 7.939 7.939 7.242 0.697 RESID 116 (I): N 120.412 120.412 120.204 0.208 RESID 116 (I): HA 3.743 3.743 3.527 0.216 RESID 116 (I): C 175.591 175.591 177.946 -2.355 RESID 116 (I): CA 62.136 62.136 64.656 -2.520 RESID 116 (I): CB 37.227 37.227 36.254 0.973 RESID 116 (I): H 7.892 7.892 7.622 0.270 RESID 117 (S): N 117.142 117.142 113.513 3.629 RESID 117 (S): HA 4.141 4.141 4.084 0.057 RESID 117 (S): C 174.795 174.795 176.166 -1.371 RESID 117 (S): CA 60.437 60.437 61.384 -0.947 RESID 117 (S): CB 62.987 62.987 62.581 0.406 RESID 117 (S): H 8.127 8.127 8.659 -0.532 RESID 118 (T): N 115.779 115.779 116.266 -0.487 RESID 118 (T): HA 3.987 3.987 4.172 -0.185 RESID 118 (T): C 174.025 174.025 175.498 -1.473 RESID 118 (T): CA 64.026 64.026 64.428 -0.402 RESID 118 (T): CB 68.953 68.953 69.129 -0.176 RESID 118 (T): H 7.872 7.872 7.716 0.156 RESID 119 (L): N 122.845 122.845 121.457 1.388 RESID 119 (L): HA 4.048 4.048 3.935 0.113 RESID 119 (L): C 176.246 176.246 176.725 -0.479 RESID 119 (L): CA 56.081 56.081 56.347 -0.266 RESID 119 (L): CB 42.205 42.205 42.841 -0.636 RESID 119 (L): H 7.679 7.679 7.439 0.240 RESID 120 (M): N 117.447 117.447 115.665 1.782 RESID 120 (M): HA 4.243 4.243 4.686 -0.443 RESID 120 (M): C 174.594 174.594 175.600 -1.006 RESID 120 (M): CA 55.470 55.470 54.680 0.790 RESID 120 (M): CB 32.606 32.606 30.910 1.696 RESID 120 (M): H 7.812 7.812 8.258 -0.446 RESID 121 (K): N 121.578 121.578 124.122 -2.544 RESID 121 (K): HA 4.235 4.235 4.122 0.113 RESID 121 (K): C 174.539 174.539 177.498 -2.959 RESID 121 (K): CA 56.481 56.481 58.592 -2.111 RESID 121 (K): CB 32.966 32.966 32.534 0.432 RESID 121 (K): H 7.790 7.790 8.022 -0.232 N HA C CA CB H RESID 3 (E): -3.183 -0.448 -0.219 3.326 1.621 0.603 RESID 4 (Y): -1.922 0.452 -2.824 -2.529 0.823 0.327 RESID 5 (S): 4.933 -0.006 -1.208 -2.959 0.417 -0.592 RESID 6 (P): ----- -0.026 ----- 0.252 -0.112 ----- RESID 8 (R): ----- -0.218 ----- 0.437 0.264 ----- RESID 9 (H): -0.953 -0.312 -0.899 -0.868 0.061 -1.119 RESID 10 (D): 0.415 -0.109 -1.690 -0.335 -0.704 -0.617 RESID 11 (V): -1.269 -0.679 -2.356 0.295 0.163 0.092 RESID 12 (A): -0.865 -0.168 -0.252 -0.322 -0.268 -0.001 RESID 13 (Q): 0.784 -0.098 -2.641 -1.069 -0.585 -0.668 RESID 14 (L): 0.679 -0.655 -1.842 -0.619 0.278 -0.884 RESID 15 (K): 0.764 -0.409 -2.467 1.044 0.715 -0.573 RESID 16 (F): -2.942 0.086 0.449 -0.948 -0.486 -0.857 RESID 17 (L): 1.712 0.034 -1.153 -0.529 1.278 -0.174 RESID 18 (C): -2.697 0.093 -0.235 2.302 1.552 -0.442 RESID 19 (E): 3.290 -0.365 -2.879 -0.088 -0.056 -0.108 RESID 20 (S): 0.784 -0.120 -1.579 0.146 -0.155 -0.267 RESID 21 (L): -3.156 -0.072 -2.324 -0.815 -0.414 -0.492 RESID 22 (Y): -1.048 -0.189 -2.484 2.877 -0.555 -1.850 RESID 23 (D): -0.533 -0.140 0.273 -0.480 -0.951 0.184 RESID 24 (E): 0.898 0.002 -1.082 -0.873 -0.327 -0.397 RESID 25 (G): 2.741 ----- -2.504 0.067 ----- -0.335 RESID 26 (I): -1.432 -0.061 -0.233 -1.571 -1.258 0.124 RESID 27 (A): 0.141 -0.026 -0.128 -0.600 -0.515 -0.977 RESID 28 (T): 2.014 -0.496 -2.328 -0.070 -0.724 -0.144 RESID 29 (L): 0.411 -0.326 -1.937 -0.362 0.520 -1.201 RESID 30 (G): ----- ----- ----- -0.239 ----- ----- RESID 31 (D): -0.928 0.195 -0.733 -0.789 -0.549 0.473 RESID 32 (S): 1.419 -0.277 3.684 0.899 2.294 -0.201 RESID 33 (H): ----- 0.126 ----- -2.160 0.042 ----- RESID 34 (H): 1.017 -0.009 ----- -0.712 -0.379 -0.586 RESID 35 (G): 1.652 ----- -1.579 0.631 ----- -0.308 RESID 36 (W): 0.951 -0.167 -1.943 0.586 -0.684 0.189 RESID 37 (V): 7.356 -0.368 -1.380 -0.745 1.130 -0.485 RESID 38 (N): 0.560 -0.687 -1.982 1.680 0.251 -1.147 RESID 39 (D): -0.618 0.221 -2.353 -2.518 0.139 -0.434 RESID 40 (P): ----- -0.155 ----- -0.165 0.811 ----- RESID 41 (T): -1.155 -0.005 -1.410 -0.998 0.225 0.111 RESID 42 (S): 0.016 0.046 -3.029 -0.650 0.712 0.180 RESID 43 (A): -3.574 0.040 -0.521 -0.302 -0.373 -0.361 RESID 44 (V): -0.048 0.221 -1.841 -0.765 0.890 -0.223 RESID 45 (N): 4.397 0.158 -1.838 0.755 -0.603 0.343 RESID 46 (L): 1.560 0.102 -0.736 -0.138 -0.482 0.024 RESID 47 (Q): 0.365 0.077 -0.963 -0.672 -0.525 -0.694 RESID 48 (L): 2.898 0.002 -1.460 -0.649 0.419 -1.221 RESID 49 (N): -0.530 -0.102 -0.480 -1.292 -0.741 -0.264 RESID 50 (D): -0.992 -0.067 -1.159 -0.664 -0.424 -0.642 RESID 51 (L): 2.408 0.359 -1.816 -1.285 -0.989 -0.931 RESID 52 (I): 1.395 -0.157 -1.859 1.032 0.752 -0.427 RESID 53 (E): -2.013 -0.004 -0.624 -0.548 -0.230 -0.199 RESID 54 (H): -0.171 0.005 -0.880 -0.455 0.273 -0.654 RESID 55 (I): 1.405 -0.454 -1.312 1.045 -0.739 -0.105 RESID 56 (A): 0.785 -0.123 -0.052 -0.198 -0.431 0.389 RESID 57 (S): -1.101 0.005 -0.898 0.515 0.114 -0.758 RESID 58 (F): 0.515 -0.346 -0.461 1.776 0.311 0.380 RESID 59 (V): -0.321 0.564 -2.216 -1.123 -0.026 0.456 RESID 60 (M): 2.015 0.089 -0.569 -0.878 -0.179 -0.116 RESID 61 (S): -1.726 -0.079 ----- 0.292 0.447 -0.327 RESID 62 (F): 1.908 -0.643 ----- 0.351 1.642 0.518 RESID 63 (K): -0.697 -0.313 -1.036 -0.032 0.464 0.318 RESID 64 (I): -1.729 -0.264 -1.966 -0.934 0.092 -1.221 RESID 65 (K): 1.871 -0.698 -1.369 0.649 -0.264 -1.173 RESID 66 (Y): -4.880 0.113 0.081 -0.298 -4.021 0.054 RESID 67 (P): ----- -0.236 ----- 0.525 -0.452 ----- RESID 68 (D): -3.148 0.533 -1.309 -0.933 0.232 0.759 RESID 69 (D): 7.076 0.633 -3.143 0.538 0.245 -0.235 RESID 70 (G): -1.242 ----- -1.438 -0.233 ----- 0.058 RESID 71 (D): -1.492 -0.124 -0.858 -0.131 -1.352 0.512 RESID 72 (L): -0.563 0.059 -1.395 -0.757 0.102 0.262 RESID 73 (S): -1.555 -0.254 -1.924 0.532 -0.430 -0.432 RESID 74 (E): -3.397 0.074 -0.678 -0.297 -0.198 0.291 RESID 75 (L): 1.535 -0.123 -1.296 -0.365 0.204 -1.131 RESID 76 (V): -0.667 -0.050 -1.733 0.265 0.256 -0.418 RESID 77 (E): -1.183 -0.122 -1.518 0.780 -0.174 -0.735 RESID 78 (E): 2.085 -0.010 -2.456 -0.084 0.211 -0.555 RESID 79 (Y): -1.408 0.186 0.372 -0.348 0.315 -0.274 RESID 80 (L): 4.753 -0.178 -1.671 0.294 -0.395 0.259 RESID 81 (D): 2.317 0.034 -0.351 -0.296 -0.095 0.011 RESID 82 (D): 1.114 0.003 -0.624 0.252 0.170 0.478 RESID 83 (T): 1.767 -0.208 -2.870 0.344 -0.875 -0.337 RESID 84 (Y): -1.092 -0.367 0.269 -0.129 0.012 -0.166 RESID 85 (T): 0.558 -0.337 -2.076 0.260 0.043 -0.010 RESID 86 (L): -0.232 -0.472 -3.427 0.635 1.327 -0.897 RESID 87 (F): -4.818 -0.143 -3.183 0.329 0.723 -0.555 RESID 88 (S): -0.302 0.109 -1.554 -1.241 0.008 -0.323 RESID 89 (S): -1.085 -0.106 -1.756 -0.065 0.498 -0.709 RESID 90 (Y): -3.725 0.141 -1.052 -1.697 -1.273 -0.506 RESID 91 (G): 7.542 ----- -2.374 0.735 ----- 0.064 RESID 92 (I): -3.306 0.220 -1.797 -0.657 2.004 -1.311 RESID 93 (N): -1.466 -0.018 -2.866 -1.157 -0.061 -0.510 RESID 94 (D): -1.409 0.008 ----- 0.651 0.576 -0.281 RESID 95 (P): ----- -0.094 ----- 0.767 -0.323 ----- RESID 96 (E): -0.320 -0.204 -1.245 0.927 0.051 -0.357 RESID 97 (L): 1.939 0.222 -1.443 -0.257 -0.114 -0.690 RESID 98 (Q): -0.066 -0.050 -1.043 -0.353 0.258 -0.306 RESID 99 (R): -0.575 -0.170 -2.486 -0.102 0.590 0.409 RESID 100 (W): -2.373 -0.350 -2.923 0.222 -0.143 -0.229 RESID 101 (Q): -1.352 -0.345 -1.084 -0.571 -0.200 -0.611 RESID 102 (K): 1.057 -0.183 -0.845 -0.267 -0.604 -0.234 RESID 103 (T): 4.231 -0.268 -1.926 -0.776 -0.858 0.173 RESID 104 (K): 1.484 -0.081 -1.569 1.449 -0.763 -0.077 RESID 105 (E): -0.700 -0.138 -0.867 0.401 0.019 0.568 RESID 106 (R): 0.920 -0.264 -1.257 0.734 0.662 -0.420 RESID 107 (L): 0.891 -0.298 -2.526 -0.016 -0.573 0.062 RESID 108 (F): -1.433 -0.184 -0.193 -0.973 -1.560 0.078 RESID 109 (R): 2.893 -0.014 -0.974 0.381 0.346 -0.134 RESID 110 (L): 1.566 -0.001 -0.905 -0.327 -1.151 -0.148 RESID 111 (F): -1.374 0.114 -1.766 -1.518 -0.065 -1.063 RESID 112 (S): -0.863 -0.172 -1.719 0.182 0.753 -0.501 RESID 113 (G): 1.560 ----- -1.504 0.312 ----- 0.171 RESID 114 (E): -0.480 0.121 -1.586 -0.274 0.796 0.510 RESID 115 (Y): 3.231 -0.258 -2.716 -0.316 -0.427 0.697 RESID 116 (I): 0.208 0.216 -2.355 -2.520 0.973 0.270 RESID 117 (S): 3.629 0.057 -1.371 -0.947 0.406 -0.532 RESID 118 (T): -0.487 -0.185 -1.473 -0.402 -0.176 0.156 RESID 119 (L): 1.388 0.113 -0.479 -0.266 -0.636 0.240 RESID 120 (M): 1.782 -0.443 -1.006 0.790 1.696 -0.446 RESID 121 (K): -2.544 0.113 -2.959 -2.111 0.432 -0.232 DATA CS_STAT_INFO N RMS: 2.291 ppm Count: 112 Average Difference: -0.208 +/- 2.291 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 125 Average Difference: 0.102 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.734 ppm Count: 108 Average Difference: 1.411 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 119 Average Difference: 0.183 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 0.798 ppm Count: 113 Average Difference: -0.011 +/- 0.802 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 112 Average Difference: 0.258 +/- 0.503 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 123.284 -0.335 RESID 2 (D): HA 4.444 4.444 4.822 -0.378 RESID 2 (D): C 174.891 174.891 175.056 -0.165 RESID 2 (D): CA 53.622 53.622 53.805 -0.183 RESID 2 (D): CB 41.319 41.319 42.040 -0.721 RESID 2 (D): H 8.386 8.386 8.460 -0.074 RESID 3 (E): N 119.296 119.296 120.057 -0.761 RESID 3 (E): HA 3.864 3.864 4.149 -0.285 RESID 3 (E): C 175.006 175.006 176.689 -1.683 RESID 3 (E): CA 58.073 58.073 56.182 1.891 RESID 3 (E): CB 29.567 29.567 29.801 -0.234 RESID 3 (E): H 8.601 8.601 8.542 0.059 RESID 4 (Y): N 118.038 118.038 120.583 -2.545 RESID 4 (Y): HA 4.453 4.453 4.388 0.065 RESID 4 (Y): C 174.761 174.761 176.505 -1.744 RESID 4 (Y): CA 57.574 57.574 59.097 -1.523 RESID 4 (Y): CB 38.995 38.995 38.173 0.822 RESID 4 (Y): H 8.049 8.049 7.022 1.027 RESID 5 (S): N 118.519 118.519 116.014 2.505 RESID 5 (S): HA 4.444 4.444 5.068 -0.624 RESID 5 (S): C 171.907 171.907 172.348 -0.441 RESID 5 (S): CA 57.173 57.173 55.386 1.787 RESID 5 (S): CB 62.104 62.104 64.354 -2.250 RESID 5 (S): H 7.759 7.759 7.961 -0.202 RESID 6 (P): HA 4.444 4.444 4.544 -0.100 RESID 6 (P): CA 63.597 63.597 62.490 1.107 RESID 6 (P): CB 32.048 32.048 32.148 -0.100 RESID 8 (R): HA 3.788 3.788 4.138 -0.350 RESID 8 (R): CA 59.500 59.500 60.057 -0.557 RESID 8 (R): CB 29.581 29.581 29.639 -0.058 RESID 9 (H): N 118.064 118.064 117.773 0.291 RESID 9 (H): HA 4.282 4.282 4.422 -0.140 RESID 9 (H): C 176.264 176.264 178.207 -1.943 RESID 9 (H): CA 59.043 59.043 59.013 0.030 RESID 9 (H): CB 30.389 30.389 29.612 0.777 RESID 9 (H): H 7.291 7.291 8.044 -0.753 RESID 10 (D): N 122.089 122.089 120.989 1.100 RESID 10 (D): HA 4.583 4.583 4.793 -0.210 RESID 10 (D): C 177.261 177.261 179.045 -1.784 RESID 10 (D): CA 57.872 57.872 58.227 -0.354 RESID 10 (D): CB 40.569 40.569 40.843 -0.274 RESID 10 (D): H 8.221 8.221 9.151 -0.930 RESID 11 (V): N 119.318 119.318 120.824 -1.506 RESID 11 (V): HA 3.487 3.487 3.921 -0.434 RESID 11 (V): C 175.661 175.661 177.787 -2.126 RESID 11 (V): CA 66.879 66.879 67.182 -0.303 RESID 11 (V): CB 31.426 31.426 31.632 -0.206 RESID 11 (V): H 8.850 8.850 8.680 0.170 RESID 12 (A): N 121.749 121.749 122.860 -1.111 RESID 12 (A): HA 3.769 3.769 3.786 -0.017 RESID 12 (A): C 179.484 179.484 179.666 -0.182 RESID 12 (A): CA 55.268 55.268 55.635 -0.367 RESID 12 (A): CB 17.742 17.742 18.062 -0.320 RESID 12 (A): H 7.676 7.676 8.774 -1.098 RESID 13 (Q): N 119.544 119.544 118.344 1.200 RESID 13 (Q): HA 4.007 4.007 3.999 0.008 RESID 13 (Q): C 176.075 176.075 178.546 -2.471 RESID 13 (Q): CA 58.232 58.232 59.388 -1.156 RESID 13 (Q): CB 27.750 27.750 28.546 -0.796 RESID 13 (Q): H 8.151 8.151 8.672 -0.521 RESID 14 (L): N 121.127 121.127 121.453 -0.326 RESID 14 (L): HA 3.556 3.556 4.013 -0.457 RESID 14 (L): C 176.935 176.935 178.555 -1.620 RESID 14 (L): CA 57.724 57.724 57.579 0.145 RESID 14 (L): CB 41.687 41.687 40.848 0.839 RESID 14 (L): H 7.889 7.889 8.921 -1.032 RESID 15 (K): N 120.458 120.458 119.120 1.338 RESID 15 (K): HA 2.662 2.662 2.962 -0.300 RESID 15 (K): C 176.022 176.022 178.602 -2.580 RESID 15 (K): CA 60.038 60.038 59.557 0.481 RESID 15 (K): CB 32.211 32.211 31.880 0.331 RESID 15 (K): H 8.174 8.174 8.276 -0.102 RESID 16 (F): N 119.257 119.257 120.290 -1.033 RESID 16 (F): HA 4.187 4.187 4.060 0.127 RESID 16 (F): C 177.917 177.917 177.999 -0.082 RESID 16 (F): CA 60.330 60.330 60.639 -0.309 RESID 16 (F): CB 38.494 38.494 38.607 -0.113 RESID 16 (F): H 7.855 7.855 8.638 -0.783 RESID 17 (L): N 121.489 121.489 119.938 1.551 RESID 17 (L): HA 3.598 3.598 3.862 -0.264 RESID 17 (L): C 177.988 177.988 179.134 -1.146 RESID 17 (L): CA 57.962 57.962 58.709 -0.747 RESID 17 (L): CB 41.698 41.698 40.563 1.135 RESID 17 (L): H 8.560 8.560 8.861 -0.301 RESID 18 (C): N 116.216 116.216 118.859 -2.643 RESID 18 (C): HA 4.235 4.235 4.164 0.071 RESID 18 (C): C 176.987 176.987 177.428 -0.441 RESID 18 (C): CA 65.574 65.574 64.245 1.329 RESID 18 (C): CB 27.304 27.304 26.300 1.004 RESID 18 (C): H 8.194 8.194 8.811 -0.617 RESID 19 (E): N 123.947 123.947 120.539 3.408 RESID 19 (E): HA 3.885 3.885 4.044 -0.159 RESID 19 (E): C 176.436 176.436 179.406 -2.970 RESID 19 (E): CA 59.886 59.886 59.801 0.085 RESID 19 (E): CB 29.281 29.281 29.200 0.081 RESID 19 (E): H 8.842 8.842 9.021 -0.179 RESID 20 (S): N 116.500 116.500 116.374 0.126 RESID 20 (S): HA 4.056 4.056 4.305 -0.249 RESID 20 (S): C 174.835 174.835 176.562 -1.727 RESID 20 (S): CA 61.729 61.729 62.004 -0.275 RESID 20 (S): CB 62.360 62.360 62.822 -0.462 RESID 20 (S): H 8.198 8.198 8.827 -0.629 RESID 21 (L): N 121.186 121.186 123.433 -2.247 RESID 21 (L): HA 3.911 3.911 4.047 -0.136 RESID 21 (L): C 175.905 175.905 178.167 -2.262 RESID 21 (L): CA 57.953 57.953 58.357 -0.404 RESID 21 (L): CB 41.609 41.609 42.016 -0.407 RESID 21 (L): H 7.970 7.970 8.386 -0.416 RESID 22 (Y): N 119.690 119.690 121.007 -1.317 RESID 22 (Y): HA 4.318 4.318 4.306 0.012 RESID 22 (Y): C 175.453 175.453 178.040 -2.587 RESID 22 (Y): CA 62.240 62.240 60.848 1.392 RESID 22 (Y): CB 37.143 37.143 38.042 -0.899 RESID 22 (Y): H 7.473 7.473 9.330 -1.857 RESID 23 (D): N 118.291 118.291 118.379 -0.088 RESID 23 (D): HA 4.047 4.047 4.570 -0.523 RESID 23 (D): C 178.796 178.796 178.709 0.087 RESID 23 (D): CA 57.284 57.284 58.039 -0.755 RESID 23 (D): CB 39.883 39.883 41.095 -1.212 RESID 23 (D): H 8.249 8.249 8.542 -0.293 RESID 24 (E): N 120.605 120.605 119.742 0.863 RESID 24 (E): HA 3.931 3.931 3.908 0.023 RESID 24 (E): C 178.457 178.457 179.153 -0.696 RESID 24 (E): CA 58.561 58.561 59.600 -1.039 RESID 24 (E): CB 28.922 28.922 29.251 -0.329 RESID 24 (E): H 8.347 8.347 8.780 -0.433 RESID 25 (G): N 111.777 111.777 108.702 3.075 RESID 25 (G): C 173.906 173.906 176.455 -2.549 RESID 25 (G): CA 47.468 47.468 47.374 0.094 RESID 25 (G): H 8.701 8.701 9.036 -0.335 RESID 26 (I): N 122.263 122.263 123.501 -1.238 RESID 26 (I): HA 3.757 3.757 3.742 0.015 RESID 26 (I): C 178.116 178.116 178.455 -0.339 RESID 26 (I): CA 62.231 62.231 63.770 -1.539 RESID 26 (I): CB 35.688 35.688 37.081 -1.393 RESID 26 (I): H 8.717 8.717 8.557 0.160 RESID 27 (A): N 122.092 122.092 121.899 0.193 RESID 27 (A): HA 3.960 3.960 4.075 -0.115 RESID 27 (A): C 178.428 178.428 179.159 -0.731 RESID 27 (A): CA 54.493 54.493 55.056 -0.563 RESID 27 (A): CB 18.050 18.050 18.444 -0.394 RESID 27 (A): H 7.672 7.672 8.563 -0.891 RESID 28 (T): N 115.031 115.031 113.195 1.836 RESID 28 (T): HA 3.734 3.734 4.164 -0.430 RESID 28 (T): C 174.403 174.403 176.385 -1.982 RESID 28 (T): CA 65.750 65.750 65.142 0.608 RESID 28 (T): CB 68.530 68.530 69.255 -0.725 RESID 28 (T): H 7.554 7.554 8.063 -0.509 RESID 29 (L): N 121.356 121.356 119.231 2.125 RESID 29 (L): HA 3.810 3.810 3.922 -0.113 RESID 29 (L): C 176.694 176.694 177.459 -0.765 RESID 29 (L): CA 56.494 56.494 56.758 -0.264 RESID 29 (L): CB 42.179 42.179 41.987 0.192 RESID 29 (L): H 7.580 7.580 8.460 -0.880 RESID 30 (G): CA 44.903 44.903 44.345 0.558 RESID 31 (D): N 119.983 119.983 120.523 -0.540 RESID 31 (D): HA 4.563 4.563 4.950 -0.387 RESID 31 (D): C 175.609 175.609 176.721 -1.112 RESID 31 (D): CA 53.883 53.883 52.183 1.700 RESID 31 (D): CB 41.558 41.558 42.769 -1.211 RESID 31 (D): H 8.017 8.017 7.596 0.421 RESID 32 (S): N 118.027 118.027 121.784 -3.757 RESID 32 (S): HA 4.191 4.191 4.185 0.006 RESID 32 (S): C 178.747 178.747 176.063 2.684 RESID 32 (S): CA 59.247 59.247 61.180 -1.933 RESID 32 (S): CB 63.224 63.224 63.209 0.015 RESID 32 (S): H 8.284 8.284 8.919 -0.635 RESID 33 (H): HA 4.345 4.345 4.314 0.031 RESID 33 (H): CA 57.029 57.029 59.207 -2.178 RESID 33 (H): CB 29.559 29.559 29.664 -0.105 RESID 34 (H): N 117.885 117.885 113.068 4.817 RESID 34 (H): HA 4.484 4.484 4.730 -0.246 RESID 34 (H): CA 55.947 55.947 55.806 0.141 RESID 34 (H): CB 29.767 29.767 30.020 -0.253 RESID 34 (H): H 7.896 7.896 8.300 -0.404 RESID 35 (G): N 108.681 108.681 105.546 3.135 RESID 35 (G): C 172.466 172.466 174.800 -2.334 RESID 35 (G): CA 45.299 45.299 44.469 0.830 RESID 35 (G): H 7.864 7.864 7.529 0.335 RESID 36 (W): N 120.973 120.973 117.697 3.276 RESID 36 (W): HA 4.494 4.494 3.964 0.530 RESID 36 (W): C 174.594 174.594 175.226 -0.632 RESID 36 (W): CA 57.866 57.866 60.260 -2.393 RESID 36 (W): CB 29.587 29.587 28.648 0.939 RESID 36 (W): H 7.809 7.809 7.387 0.422 RESID 37 (V): N 122.778 122.778 116.005 6.773 RESID 37 (V): HA 3.787 3.787 4.237 -0.450 RESID 37 (V): C 173.396 173.396 175.858 -2.462 RESID 37 (V): CA 61.284 61.284 61.835 -0.551 RESID 37 (V): CB 33.534 33.534 31.211 2.323 RESID 37 (V): H 7.712 7.712 8.042 -0.330 RESID 38 (N): N 121.869 121.869 125.352 -3.483 RESID 38 (N): HA 4.235 4.235 4.578 -0.343 RESID 38 (N): C 172.186 172.186 173.886 -1.700 RESID 38 (N): CA 54.070 54.070 52.963 1.107 RESID 38 (N): CB 40.629 40.629 40.125 0.504 RESID 38 (N): H 7.768 7.768 8.895 -1.127 RESID 39 (D): N 123.332 123.332 126.971 -3.639 RESID 39 (D): HA 4.859 4.859 4.515 0.344 RESID 39 (D): C 173.301 173.301 176.426 -3.125 RESID 39 (D): CA 49.860 49.860 51.206 -1.346 RESID 39 (D): CB 41.708 41.708 42.354 -0.646 RESID 39 (D): H 8.300 8.300 8.494 -0.194 RESID 40 (P): HA 4.156 4.156 4.262 -0.106 RESID 40 (P): CA 63.934 63.934 64.585 -0.651 RESID 40 (P): CB 32.892 32.892 32.116 0.776 RESID 41 (T): N 107.824 107.824 107.162 0.662 RESID 41 (T): HA 4.191 4.191 4.198 -0.007 RESID 41 (T): C 173.405 173.405 174.732 -1.327 RESID 41 (T): CA 61.283 61.283 61.773 -0.490 RESID 41 (T): CB 69.351 69.351 69.334 0.017 RESID 41 (T): H 7.923 7.923 8.066 -0.143 RESID 42 (S): N 118.745 118.745 118.047 0.698 RESID 42 (S): HA 4.187 4.187 4.261 -0.074 RESID 42 (S): C 172.750 172.750 175.791 -3.041 RESID 42 (S): CA 58.320 58.320 58.755 -0.435 RESID 42 (S): CB 64.569 64.569 64.176 0.393 RESID 42 (S): H 7.705 7.705 7.730 -0.025 RESID 43 (A): N 124.591 124.591 129.845 -5.254 RESID 43 (A): HA 3.960 3.960 3.890 0.070 RESID 43 (A): C 178.795 178.795 179.310 -0.515 RESID 43 (A): CA 55.136 55.136 55.157 -0.021 RESID 43 (A): CB 18.144 18.144 18.442 -0.298 RESID 43 (A): H 8.540 8.540 8.716 -0.176 RESID 44 (V): N 115.734 115.734 118.902 -3.168 RESID 44 (V): HA 3.719 3.719 3.631 0.088 RESID 44 (V): C 176.057 176.057 177.229 -1.172 RESID 44 (V): CA 64.702 64.702 65.784 -1.082 RESID 44 (V): CB 31.735 31.735 30.929 0.806 RESID 44 (V): H 7.836 7.836 8.103 -0.267 RESID 45 (N): N 123.038 123.038 118.665 4.373 RESID 45 (N): HA 4.044 4.044 3.876 0.168 RESID 45 (N): C 176.022 176.022 177.958 -1.936 RESID 45 (N): CA 56.835 56.835 56.227 0.608 RESID 45 (N): CB 37.721 37.721 38.187 -0.466 RESID 45 (N): H 7.709 7.709 7.386 0.323 RESID 46 (L): N 122.005 122.005 120.183 1.822 RESID 46 (L): HA 3.926 3.926 3.867 0.059 RESID 46 (L): C 178.192 178.192 179.010 -0.818 RESID 46 (L): CA 58.043 58.043 58.143 -0.100 RESID 46 (L): CB 40.830 40.830 41.539 -0.709 RESID 46 (L): H 8.239 8.239 8.424 -0.185 RESID 47 (Q): N 119.394 119.394 119.317 0.077 RESID 47 (Q): HA 3.971 3.971 3.897 0.074 RESID 47 (Q): C 177.762 177.762 178.629 -0.867 RESID 47 (Q): CA 58.691 58.691 59.375 -0.684 RESID 47 (Q): CB 28.127 28.127 28.636 -0.509 RESID 47 (Q): H 7.825 7.825 8.123 -0.298 RESID 48 (L): N 122.808 122.808 119.541 3.267 RESID 48 (L): HA 3.743 3.743 3.736 0.007 RESID 48 (L): C 177.366 177.366 178.682 -1.316 RESID 48 (L): CA 58.274 58.274 58.863 -0.589 RESID 48 (L): CB 41.459 41.459 40.974 0.485 RESID 48 (L): H 7.625 7.625 8.723 -1.098 RESID 49 (N): N 117.784 117.784 118.317 -0.533 RESID 49 (N): HA 4.286 4.286 4.343 -0.057 RESID 49 (N): C 176.893 176.893 177.338 -0.445 RESID 49 (N): CA 56.136 56.136 57.437 -1.300 RESID 49 (N): CB 37.610 37.610 38.376 -0.766 RESID 49 (N): H 7.797 7.797 8.118 -0.321 RESID 50 (D): N 120.887 120.887 120.935 -0.048 RESID 50 (D): HA 4.304 4.304 4.425 -0.121 RESID 50 (D): C 177.452 177.452 178.549 -1.097 RESID 50 (D): CA 57.387 57.387 57.348 0.039 RESID 50 (D): CB 40.590 40.590 41.076 -0.486 RESID 50 (D): H 7.868 7.868 8.351 -0.483 RESID 51 (L): N 123.117 123.117 120.872 2.245 RESID 51 (L): HA 4.158 4.158 3.936 0.222 RESID 51 (L): C 177.345 177.345 179.302 -1.957 RESID 51 (L): CA 57.964 57.964 58.402 -0.438 RESID 51 (L): CB 41.001 41.001 41.329 -0.328 RESID 51 (L): H 7.627 7.627 8.455 -0.828 RESID 52 (I): N 120.007 120.007 118.761 1.246 RESID 52 (I): HA 3.367 3.367 3.539 -0.172 RESID 52 (I): C 176.246 176.246 178.304 -2.058 RESID 52 (I): CA 67.020 67.020 66.023 0.997 RESID 52 (I): CB 38.182 38.182 37.566 0.616 RESID 52 (I): H 8.309 8.309 8.856 -0.547 RESID 53 (E): N 117.619 117.619 118.260 -0.641 RESID 53 (E): HA 3.931 3.931 4.054 -0.123 RESID 53 (E): C 178.193 178.193 178.779 -0.586 RESID 53 (E): CA 59.453 59.453 58.884 0.569 RESID 53 (E): CB 29.348 29.348 29.476 -0.128 RESID 53 (E): H 7.965 7.965 7.762 0.203 RESID 54 (H): N 120.335 120.335 121.217 -0.882 RESID 54 (H): HA 4.312 4.312 4.232 0.080 RESID 54 (H): C 177.331 177.331 178.096 -0.765 RESID 54 (H): CA 59.562 59.562 59.716 -0.154 RESID 54 (H): CB 30.197 30.197 30.078 0.119 RESID 54 (H): H 8.117 8.117 8.891 -0.774 RESID 55 (I): N 120.694 120.694 118.708 1.986 RESID 55 (I): HA 3.439 3.439 3.788 -0.349 RESID 55 (I): C 176.281 176.281 177.754 -1.473 RESID 55 (I): CA 65.951 65.951 65.076 0.875 RESID 55 (I): CB 37.029 37.029 37.825 -0.796 RESID 55 (I): H 8.655 8.655 8.894 -0.239 RESID 56 (A): N 123.896 123.896 123.933 -0.037 RESID 56 (A): HA 3.761 3.761 3.951 -0.190 RESID 56 (A): C 179.581 179.581 179.706 -0.125 RESID 56 (A): CA 55.612 55.612 55.565 0.047 RESID 56 (A): CB 17.649 17.649 18.091 -0.442 RESID 56 (A): H 9.063 9.063 8.210 0.853 RESID 57 (S): N 114.014 114.014 115.446 -1.432 RESID 57 (S): HA 4.165 4.165 4.228 -0.063 RESID 57 (S): C 175.540 175.540 176.699 -1.159 RESID 57 (S): CA 61.491 61.491 61.639 -0.148 RESID 57 (S): CB 62.640 62.640 63.222 -0.582 RESID 57 (S): H 7.918 7.918 8.750 -0.832 RESID 58 (F): N 125.013 125.013 123.924 1.089 RESID 58 (F): HA 4.018 4.018 4.460 -0.442 RESID 58 (F): C 177.343 177.343 177.422 -0.079 RESID 58 (F): CA 61.676 61.676 59.380 2.296 RESID 58 (F): CB 39.184 39.184 39.023 0.161 RESID 58 (F): H 8.024 8.024 7.770 0.254 RESID 59 (V): N 120.373 120.373 120.456 -0.083 RESID 59 (V): HA 3.657 3.657 3.386 0.271 RESID 59 (V): C 175.403 175.403 177.700 -2.297 RESID 59 (V): CA 66.102 66.102 67.323 -1.221 RESID 59 (V): CB 31.438 31.438 31.590 -0.152 RESID 59 (V): H 9.263 9.263 8.949 0.314 RESID 60 (M): N 120.360 120.360 118.435 1.925 RESID 60 (M): HA 4.002 4.002 3.971 0.031 RESID 60 (M): C 177.417 177.417 178.247 -0.830 RESID 60 (M): CA 59.396 59.396 59.838 -0.442 RESID 60 (M): CB 31.986 31.986 32.502 -0.516 RESID 60 (M): H 7.826 7.826 8.656 -0.830 RESID 61 (S): N 113.289 113.289 114.493 -1.204 RESID 61 (S): HA 4.035 4.035 4.272 -0.237 RESID 61 (S): CA 61.619 61.619 61.318 0.301 RESID 61 (S): CB 62.600 62.600 62.883 -0.283 RESID 61 (S): H 7.230 7.230 7.720 -0.490 RESID 62 (F): N 126.395 126.395 124.848 1.547 RESID 62 (F): HA 3.641 3.641 4.023 -0.382 RESID 62 (F): CA 61.944 61.944 62.333 -0.389 RESID 62 (F): CB 40.462 40.462 38.986 1.476 RESID 62 (F): H 8.681 8.681 8.472 0.209 RESID 63 (K): N 116.676 116.676 117.232 -0.556 RESID 63 (K): HA 4.032 4.032 4.189 -0.157 RESID 63 (K): C 177.262 177.262 178.755 -1.493 RESID 63 (K): CA 58.688 58.688 59.064 -0.376 RESID 63 (K): CB 32.849 32.849 32.031 0.818 RESID 63 (K): H 8.585 8.585 8.860 -0.275 RESID 64 (I): N 117.020 117.020 120.060 -3.040 RESID 64 (I): HA 3.523 3.523 3.812 -0.289 RESID 64 (I): C 176.151 176.151 177.183 -1.032 RESID 64 (I): CA 62.993 62.993 63.888 -0.895 RESID 64 (I): CB 38.177 38.177 37.768 0.409 RESID 64 (I): H 6.751 6.751 7.677 -0.926 RESID 65 (K): N 120.165 120.165 117.728 2.437 RESID 65 (K): HA 3.439 3.439 3.938 -0.499 RESID 65 (K): C 175.133 175.133 177.247 -2.114 RESID 65 (K): CA 58.955 58.955 57.813 1.142 RESID 65 (K): CB 32.957 32.957 33.116 -0.159 RESID 65 (K): H 7.058 7.058 7.927 -0.869 RESID 66 (Y): N 115.421 115.421 118.220 -2.799 RESID 66 (Y): HA 4.888 4.888 4.856 0.032 RESID 66 (Y): C 173.061 173.061 173.207 -0.146 RESID 66 (Y): CA 54.529 54.529 55.694 -1.165 RESID 66 (Y): CB 36.669 36.669 37.030 -0.361 RESID 66 (Y): H 7.784 7.784 8.283 -0.499 RESID 67 (P): HA 4.357 4.357 4.415 -0.058 RESID 67 (P): CA 64.510 64.510 64.893 -0.383 RESID 67 (P): CB 31.905 31.905 32.200 -0.295 RESID 68 (D): N 117.110 117.110 119.909 -2.799 RESID 68 (D): HA 4.727 4.727 4.417 0.310 RESID 68 (D): C 175.024 175.024 176.328 -1.304 RESID 68 (D): CA 54.743 54.743 56.374 -1.631 RESID 68 (D): CB 40.494 40.494 40.591 -0.097 RESID 68 (D): H 8.548 8.548 8.748 -0.200 RESID 69 (D): N 122.994 122.994 117.874 5.120 RESID 69 (D): HA 4.991 4.991 4.187 0.804 RESID 69 (D): C 174.782 174.782 177.783 -3.001 RESID 69 (D): CA 54.315 54.315 53.819 0.496 RESID 69 (D): CB 40.163 40.163 39.596 0.567 RESID 69 (D): H 7.545 7.545 8.038 -0.493 RESID 70 (G): N 107.712 107.712 109.100 -1.388 RESID 70 (G): C 173.987 173.987 175.339 -1.352 RESID 70 (G): CA 47.332 47.332 47.646 -0.314 RESID 70 (G): H 7.879 7.879 8.013 -0.134 RESID 71 (D): N 119.785 119.785 121.577 -1.792 RESID 71 (D): HA 4.195 4.195 4.417 -0.222 RESID 71 (D): C 177.114 177.114 178.127 -1.013 RESID 71 (D): CA 57.052 57.052 56.718 0.334 RESID 71 (D): CB 39.345 39.345 40.759 -1.414 RESID 71 (D): H 8.447 8.447 8.075 0.372 RESID 72 (L): N 119.776 119.776 120.283 -0.507 RESID 72 (L): HA 3.867 3.867 3.923 -0.056 RESID 72 (L): C 176.531 176.531 178.136 -1.605 RESID 72 (L): CA 57.452 57.452 58.449 -0.997 RESID 72 (L): CB 41.735 41.735 41.743 -0.008 RESID 72 (L): H 7.562 7.562 8.310 -0.748 RESID 73 (S): N 113.964 113.964 115.636 -1.672 RESID 73 (S): HA 3.605 3.605 4.135 -0.530 RESID 73 (S): C 174.610 174.610 176.708 -2.098 RESID 73 (S): CA 62.161 62.161 62.129 0.032 RESID 73 (S): CB 62.158 62.158 62.940 -0.782 RESID 73 (S): H 8.050 8.050 7.484 0.566 RESID 74 (E): N 119.742 119.742 123.450 -3.708 RESID 74 (E): HA 4.071 4.071 4.083 -0.012 RESID 74 (E): C 178.089 178.089 178.975 -0.886 RESID 74 (E): CA 59.102 59.102 60.098 -0.996 RESID 74 (E): CB 29.213 29.213 29.572 -0.359 RESID 74 (E): H 8.623 8.623 8.847 -0.224 RESID 75 (L): N 122.325 122.325 120.827 1.498 RESID 75 (L): HA 4.243 4.243 4.324 -0.081 RESID 75 (L): C 177.962 177.962 178.855 -0.893 RESID 75 (L): CA 57.380 57.380 57.620 -0.240 RESID 75 (L): CB 41.404 41.404 41.415 -0.011 RESID 75 (L): H 7.255 7.255 8.765 -1.510 RESID 76 (V): N 119.514 119.514 120.337 -0.823 RESID 76 (V): HA 3.587 3.587 3.630 -0.043 RESID 76 (V): C 176.909 176.909 178.315 -1.406 RESID 76 (V): CA 67.260 67.260 67.631 -0.371 RESID 76 (V): CB 30.943 30.943 31.496 -0.553 RESID 76 (V): H 8.235 8.235 8.070 0.165 RESID 77 (E): N 118.692 118.692 119.835 -1.143 RESID 77 (E): HA 3.739 3.739 3.926 -0.187 RESID 77 (E): C 177.692 177.692 179.269 -1.577 RESID 77 (E): CA 61.007 61.007 60.116 0.891 RESID 77 (E): CB 29.157 29.157 29.192 -0.035 RESID 77 (E): H 8.204 8.204 8.744 -0.540 RESID 78 (E): N 121.945 121.945 120.193 1.752 RESID 78 (E): HA 4.028 4.028 4.062 -0.034 RESID 78 (E): C 176.559 176.559 178.961 -2.402 RESID 78 (E): CA 59.574 59.574 59.834 -0.260 RESID 78 (E): CB 29.885 29.885 29.663 0.222 RESID 78 (E): H 8.058 8.058 8.747 -0.689 RESID 79 (Y): N 119.945 119.945 121.112 -1.167 RESID 79 (Y): HA 4.400 4.400 4.226 0.173 RESID 79 (Y): C 178.365 178.365 178.433 -0.068 RESID 79 (Y): CA 60.101 60.101 60.892 -0.791 RESID 79 (Y): CB 38.638 38.638 38.245 0.393 RESID 79 (Y): H 8.347 8.347 8.663 -0.316 RESID 80 (L): N 123.586 123.586 119.166 4.420 RESID 80 (L): HA 3.649 3.649 3.862 -0.213 RESID 80 (L): C 177.594 177.594 179.258 -1.664 RESID 80 (L): CA 58.679 58.679 58.441 0.238 RESID 80 (L): CB 40.642 40.642 41.123 -0.481 RESID 80 (L): H 9.113 9.113 8.884 0.229 RESID 81 (D): N 121.522 121.522 119.229 2.293 RESID 81 (D): HA 4.406 4.406 4.349 0.057 RESID 81 (D): C 178.021 178.021 178.385 -0.364 RESID 81 (D): CA 57.689 57.689 58.036 -0.347 RESID 81 (D): CB 40.642 40.642 40.799 -0.157 RESID 81 (D): H 8.228 8.228 8.739 -0.511 RESID 82 (D): N 120.931 120.931 119.956 0.975 RESID 82 (D): HA 4.422 4.422 4.427 -0.005 RESID 82 (D): C 178.342 178.342 179.009 -0.667 RESID 82 (D): CA 57.907 57.907 57.776 0.131 RESID 82 (D): CB 40.833 40.833 40.580 0.253 RESID 82 (D): H 9.139 9.139 8.908 0.231 RESID 83 (T): N 118.686 118.686 118.259 0.427 RESID 83 (T): HA 3.415 3.415 3.620 -0.205 RESID 83 (T): C 173.663 173.663 176.304 -2.641 RESID 83 (T): CA 67.258 67.258 67.100 0.158 RESID 83 (T): CB 68.017 68.017 69.070 -1.053 RESID 83 (T): H 8.394 8.394 8.874 -0.480 RESID 84 (Y): N 122.004 122.004 122.935 -0.931 RESID 84 (Y): HA 3.743 3.743 4.035 -0.292 RESID 84 (Y): C 177.983 177.983 177.433 0.550 RESID 84 (Y): CA 62.107 62.107 62.176 -0.069 RESID 84 (Y): CB 38.451 38.451 38.408 0.043 RESID 84 (Y): H 8.561 8.561 8.804 -0.243 RESID 85 (T): N 116.249 116.249 116.158 0.091 RESID 85 (T): HA 3.409 3.409 3.740 -0.331 RESID 85 (T): C 174.628 174.628 176.428 -1.800 RESID 85 (T): CA 66.483 66.483 66.703 -0.220 RESID 85 (T): CB 68.604 68.604 68.624 -0.020 RESID 85 (T): H 8.749 8.749 8.900 -0.151 RESID 86 (L): N 121.835 121.835 122.297 -0.462 RESID 86 (L): HA 3.555 3.555 3.724 -0.169 RESID 86 (L): C 176.057 176.057 178.978 -2.921 RESID 86 (L): CA 58.006 58.006 57.594 0.412 RESID 86 (L): CB 41.773 41.773 40.596 1.177 RESID 86 (L): H 7.257 7.257 8.246 -0.989 RESID 87 (F): N 111.264 111.264 116.474 -5.210 RESID 87 (F): HA 3.977 3.977 4.101 -0.124 RESID 87 (F): C 174.687 174.687 177.814 -3.127 RESID 87 (F): CA 60.740 60.740 60.309 0.431 RESID 87 (F): CB 38.431 38.431 37.806 0.625 RESID 87 (F): H 7.168 7.168 8.196 -1.028 RESID 88 (S): N 112.848 112.848 113.727 -0.879 RESID 88 (S): HA 4.207 4.207 4.077 0.130 RESID 88 (S): C 172.760 172.760 174.245 -1.485 RESID 88 (S): CA 58.725 58.725 59.924 -1.199 RESID 88 (S): CB 63.342 63.342 63.244 0.098 RESID 88 (S): H 7.290 7.290 8.080 -0.790 RESID 89 (S): N 116.554 116.554 117.432 -0.878 RESID 89 (S): HA 4.347 4.347 4.442 -0.095 RESID 89 (S): C 172.251 172.251 173.915 -1.664 RESID 89 (S): CA 57.597 57.597 57.761 -0.164 RESID 89 (S): CB 64.426 64.426 63.748 0.678 RESID 89 (S): H 7.064 7.064 7.281 -0.217 RESID 90 (Y): N 122.348 122.348 126.600 -4.252 RESID 90 (Y): HA 4.343 4.343 4.425 -0.082 RESID 90 (Y): C 175.043 175.043 176.366 -1.323 RESID 90 (Y): CA 58.972 58.972 61.492 -2.520 RESID 90 (Y): CB 37.626 37.626 39.123 -1.498 RESID 90 (Y): H 8.446 8.446 8.703 -0.257 RESID 91 (G): N 111.349 111.349 102.936 8.413 RESID 91 (G): C 170.874 170.874 173.475 -2.601 RESID 91 (G): CA 44.734 44.734 43.443 1.291 RESID 91 (G): H 7.820 7.820 7.945 -0.125 RESID 92 (I): N 121.703 121.703 121.578 0.125 RESID 92 (I): HA 3.878 3.878 3.761 0.117 RESID 92 (I): C 173.956 173.956 176.020 -2.064 RESID 92 (I): CA 60.127 60.127 60.371 -0.244 RESID 92 (I): CB 38.442 38.442 37.285 1.157 RESID 92 (I): H 8.032 8.032 8.404 -0.372 RESID 93 (N): N 125.791 125.791 127.364 -1.573 RESID 93 (N): HA 4.914 4.914 4.825 0.089 RESID 93 (N): C 173.468 173.468 176.022 -2.554 RESID 93 (N): CA 51.442 51.442 52.492 -1.050 RESID 93 (N): CB 40.147 40.147 39.158 0.989 RESID 93 (N): H 8.423 8.423 8.367 0.056 RESID 94 (D): N 122.019 122.019 126.897 -4.878 RESID 94 (D): HA 4.491 4.491 4.444 0.047 RESID 94 (D): CA 59.118 59.118 59.192 -0.074 RESID 94 (D): CB 39.288 39.288 38.673 0.614 RESID 94 (D): H 8.710 8.710 9.029 -0.319 RESID 95 (P): HA 4.154 4.154 4.278 -0.124 RESID 95 (P): CA 66.554 66.554 66.207 0.347 RESID 95 (P): CB 30.749 30.749 31.250 -0.501 RESID 96 (E): N 117.965 117.965 118.729 -0.764 RESID 96 (E): HA 3.861 3.861 4.075 -0.214 RESID 96 (E): C 177.730 177.730 179.112 -1.382 RESID 96 (E): CA 59.882 59.882 60.353 -0.471 RESID 96 (E): CB 28.838 28.838 28.900 -0.062 RESID 96 (E): H 7.954 7.954 8.457 -0.503 RESID 97 (L): N 124.427 124.427 121.270 3.157 RESID 97 (L): HA 4.109 4.109 3.918 0.191 RESID 97 (L): C 177.211 177.211 178.848 -1.637 RESID 97 (L): CA 58.051 58.051 58.391 -0.340 RESID 97 (L): CB 41.771 41.771 41.739 0.033 RESID 97 (L): H 7.825 7.825 8.465 -0.640 RESID 98 (Q): N 117.195 117.195 118.289 -1.094 RESID 98 (Q): HA 3.990 3.990 4.045 -0.055 RESID 98 (Q): C 177.762 177.762 178.922 -1.160 RESID 98 (Q): CA 58.623 58.623 58.567 0.056 RESID 98 (Q): CB 28.001 28.001 27.832 0.168 RESID 98 (Q): H 8.481 8.481 8.839 -0.358 RESID 99 (R): N 119.687 119.687 120.596 -0.909 RESID 99 (R): HA 3.922 3.922 4.036 -0.114 RESID 99 (R): C 176.055 176.055 178.434 -2.379 RESID 99 (R): CA 59.613 59.613 59.512 0.101 RESID 99 (R): CB 30.322 30.322 29.915 0.407 RESID 99 (R): H 7.836 7.836 8.743 -0.907 RESID 100 (W): N 119.762 119.762 121.940 -2.178 RESID 100 (W): HA 4.229 4.229 4.449 -0.220 RESID 100 (W): C 176.004 176.004 178.845 -2.841 RESID 100 (W): CA 62.005 62.005 61.641 0.364 RESID 100 (W): CB 28.948 28.948 29.019 -0.071 RESID 100 (W): H 7.731 7.731 8.973 -1.242 RESID 101 (Q): N 115.464 115.464 117.416 -1.952 RESID 101 (Q): HA 3.485 3.485 3.734 -0.249 RESID 101 (Q): C 177.498 177.498 178.688 -1.190 RESID 101 (Q): CA 59.164 59.164 59.606 -0.442 RESID 101 (Q): CB 28.082 28.082 28.047 0.035 RESID 101 (Q): H 8.277 8.277 8.591 -0.314 RESID 102 (K): N 119.856 119.856 120.001 -0.145 RESID 102 (K): HA 3.912 3.912 4.186 -0.274 RESID 102 (K): C 178.364 178.364 179.302 -0.938 RESID 102 (K): CA 59.179 59.179 59.742 -0.563 RESID 102 (K): CB 31.825 31.825 32.292 -0.467 RESID 102 (K): H 8.047 8.047 8.657 -0.610 RESID 103 (T): N 121.217 121.217 115.990 5.227 RESID 103 (T): HA 3.658 3.658 3.879 -0.221 RESID 103 (T): C 174.266 174.266 176.201 -1.935 RESID 103 (T): CA 66.206 66.206 67.195 -0.989 RESID 103 (T): CB 67.515 67.515 68.661 -1.146 RESID 103 (T): H 8.816 8.816 8.590 0.226 RESID 104 (K): N 122.265 122.265 121.108 1.157 RESID 104 (K): HA 3.051 3.051 3.338 -0.287 RESID 104 (K): C 176.952 176.952 178.669 -1.717 RESID 104 (K): CA 60.520 60.520 59.146 1.374 RESID 104 (K): CB 30.340 30.340 31.395 -1.055 RESID 104 (K): H 8.258 8.258 8.173 0.085 RESID 105 (E): N 118.912 118.912 119.537 -0.625 RESID 105 (E): HA 3.598 3.598 3.767 -0.169 RESID 105 (E): C 178.038 178.038 178.984 -0.946 RESID 105 (E): CA 59.518 59.518 59.110 0.408 RESID 105 (E): CB 29.032 29.032 29.057 -0.025 RESID 105 (E): H 7.963 7.963 8.185 -0.222 RESID 106 (R): N 120.201 120.201 120.144 0.057 RESID 106 (R): HA 3.696 3.696 3.984 -0.288 RESID 106 (R): C 177.744 177.744 179.005 -1.261 RESID 106 (R): CA 59.994 59.994 59.048 0.946 RESID 106 (R): CB 30.788 30.788 30.020 0.767 RESID 106 (R): H 7.940 7.940 8.184 -0.244 RESID 107 (L): N 120.982 120.982 120.572 0.410 RESID 107 (L): HA 3.745 3.745 4.039 -0.294 RESID 107 (L): C 176.173 176.173 178.820 -2.647 RESID 107 (L): CA 57.437 57.437 57.088 0.349 RESID 107 (L): CB 40.869 40.869 40.758 0.111 RESID 107 (L): H 8.242 8.242 8.405 -0.163 RESID 108 (F): N 117.793 117.793 118.692 -0.899 RESID 108 (F): HA 4.002 4.002 4.218 -0.216 RESID 108 (F): C 177.654 177.654 178.264 -0.610 RESID 108 (F): CA 61.189 61.189 61.241 -0.052 RESID 108 (F): CB 36.785 36.785 38.055 -1.270 RESID 108 (F): H 8.772 8.772 8.836 -0.064 RESID 109 (R): N 121.726 121.726 119.115 2.611 RESID 109 (R): HA 4.006 4.006 3.942 0.064 RESID 109 (R): C 177.785 177.785 178.774 -0.989 RESID 109 (R): CA 59.342 59.342 58.815 0.527 RESID 109 (R): CB 29.798 29.798 29.221 0.577 RESID 109 (R): H 7.865 7.865 8.082 -0.217 RESID 110 (L): N 121.486 121.486 119.486 2.000 RESID 110 (L): HA 4.094 4.094 3.734 0.360 RESID 110 (L): C 178.537 178.537 179.484 -0.947 RESID 110 (L): CA 57.841 57.841 58.223 -0.382 RESID 110 (L): CB 40.821 40.821 41.642 -0.821 RESID 110 (L): H 7.338 7.338 7.829 -0.491 RESID 111 (F): N 115.883 115.883 118.047 -2.164 RESID 111 (F): HA 4.316 4.316 4.128 0.188 RESID 111 (F): C 175.369 175.369 177.700 -2.331 RESID 111 (F): CA 59.079 59.079 61.024 -1.945 RESID 111 (F): CB 38.511 38.511 38.657 -0.146 RESID 111 (F): H 7.584 7.584 8.521 -0.937 RESID 112 (S): N 111.693 111.693 111.496 0.197 RESID 112 (S): HA 4.329 4.329 4.274 0.055 RESID 112 (S): C 173.353 173.353 174.717 -1.364 RESID 112 (S): CA 59.050 59.050 59.157 -0.107 RESID 112 (S): CB 63.841 63.841 63.488 0.353 RESID 112 (S): H 7.554 7.554 8.505 -0.951 RESID 113 (G): N 109.665 109.665 108.398 1.267 RESID 113 (G): C 173.407 173.407 174.883 -1.476 RESID 113 (G): CA 45.374 45.374 44.798 0.576 RESID 113 (G): H 7.781 7.781 7.561 0.220 RESID 114 (E): N 121.028 121.028 122.249 -1.221 RESID 114 (E): HA 4.002 4.002 3.952 0.050 RESID 114 (E): C 175.971 175.971 177.674 -1.703 RESID 114 (E): CA 58.310 58.310 58.514 -0.204 RESID 114 (E): CB 30.164 30.164 29.154 1.010 RESID 114 (E): H 8.414 8.414 7.924 0.490 RESID 115 (Y): N 118.828 118.828 115.984 2.844 RESID 115 (Y): HA 4.312 4.312 4.655 -0.343 RESID 115 (Y): C 175.248 175.248 178.315 -3.067 RESID 115 (Y): CA 59.734 59.734 59.325 0.409 RESID 115 (Y): CB 38.371 38.371 38.495 -0.124 RESID 115 (Y): H 7.939 7.939 6.926 1.013 RESID 116 (I): N 120.412 120.412 121.032 -0.620 RESID 116 (I): HA 3.743 3.743 3.681 0.062 RESID 116 (I): C 175.591 175.591 178.035 -2.444 RESID 116 (I): CA 62.136 62.136 64.460 -2.325 RESID 116 (I): CB 37.227 37.227 36.424 0.803 RESID 116 (I): H 7.892 7.892 7.701 0.191 RESID 117 (S): N 117.142 117.142 113.569 3.573 RESID 117 (S): HA 4.141 4.141 4.069 0.072 RESID 117 (S): C 174.795 174.795 176.084 -1.289 RESID 117 (S): CA 60.437 60.437 61.487 -1.050 RESID 117 (S): CB 62.987 62.987 62.544 0.443 RESID 117 (S): H 8.127 8.127 8.688 -0.561 RESID 118 (T): N 115.779 115.779 114.522 1.257 RESID 118 (T): HA 3.987 3.987 4.124 -0.137 RESID 118 (T): C 174.025 174.025 175.761 -1.736 RESID 118 (T): CA 64.026 64.026 64.400 -0.373 RESID 118 (T): CB 68.953 68.953 69.042 -0.089 RESID 118 (T): H 7.872 7.872 7.661 0.211 RESID 119 (L): N 122.845 122.845 121.564 1.281 RESID 119 (L): HA 4.048 4.048 4.212 -0.164 RESID 119 (L): C 176.246 176.246 178.394 -2.148 RESID 119 (L): CA 56.081 56.081 57.372 -1.291 RESID 119 (L): CB 42.205 42.205 42.699 -0.493 RESID 119 (L): H 7.679 7.679 7.588 0.091 RESID 120 (M): N 117.447 117.447 116.569 0.878 RESID 120 (M): HA 4.243 4.243 4.372 -0.129 RESID 120 (M): C 174.594 174.594 176.213 -1.619 RESID 120 (M): CA 55.470 55.470 55.736 -0.266 RESID 120 (M): CB 32.606 32.606 30.133 2.473 RESID 120 (M): H 7.812 7.812 8.352 -0.540 RESID 121 (K): N 121.578 121.578 122.041 -0.463 RESID 121 (K): HA 4.235 4.235 4.226 0.009 RESID 121 (K): C 174.539 174.539 177.308 -2.769 RESID 121 (K): CA 56.481 56.481 58.164 -1.683 RESID 121 (K): CB 32.966 32.966 33.175 -0.209 RESID 121 (K): H 7.790 7.790 8.356 -0.566 N HA C CA CB H RESID 3 (E): -0.761 -0.285 -1.683 1.891 -0.234 0.059 RESID 4 (Y): -2.545 0.065 -1.744 -1.523 0.822 1.027 RESID 5 (S): 2.505 -0.624 -0.441 1.787 -2.250 -0.202 RESID 6 (P): ----- -0.100 ----- 1.107 -0.100 ----- RESID 8 (R): ----- -0.350 ----- -0.557 -0.058 ----- RESID 9 (H): 0.291 -0.140 -1.943 0.030 0.777 -0.753 RESID 10 (D): 1.100 -0.210 -1.784 -0.354 -0.274 -0.930 RESID 11 (V): -1.506 -0.434 -2.126 -0.303 -0.206 0.170 RESID 12 (A): -1.111 -0.017 -0.182 -0.367 -0.320 -1.098 RESID 13 (Q): 1.200 0.008 -2.471 -1.156 -0.796 -0.521 RESID 14 (L): -0.326 -0.457 -1.620 0.145 0.839 -1.032 RESID 15 (K): 1.338 -0.300 -2.580 0.481 0.331 -0.102 RESID 16 (F): -1.033 0.127 -0.082 -0.309 -0.113 -0.783 RESID 17 (L): 1.551 -0.264 -1.146 -0.747 1.135 -0.301 RESID 18 (C): -2.643 0.071 -0.441 1.329 1.004 -0.617 RESID 19 (E): 3.408 -0.159 -2.970 0.085 0.081 -0.179 RESID 20 (S): 0.126 -0.249 -1.727 -0.275 -0.462 -0.629 RESID 21 (L): -2.247 -0.136 -2.262 -0.404 -0.407 -0.416 RESID 22 (Y): -1.317 0.012 -2.587 1.392 -0.899 -1.857 RESID 23 (D): -0.088 -0.523 0.087 -0.755 -1.212 -0.293 RESID 24 (E): 0.863 0.023 -0.696 -1.039 -0.329 -0.433 RESID 25 (G): 3.075 ----- -2.549 0.094 ----- -0.335 RESID 26 (I): -1.238 0.015 -0.339 -1.539 -1.393 0.160 RESID 27 (A): 0.193 -0.115 -0.731 -0.563 -0.394 -0.891 RESID 28 (T): 1.836 -0.430 -1.982 0.608 -0.725 -0.509 RESID 29 (L): 2.125 -0.113 -0.765 -0.264 0.192 -0.880 RESID 30 (G): ----- ----- ----- 0.558 ----- ----- RESID 31 (D): -0.540 -0.387 -1.112 1.700 -1.211 0.421 RESID 32 (S): -3.757 0.006 2.684 -1.933 0.015 -0.635 RESID 33 (H): ----- 0.031 ----- -2.178 -0.105 ----- RESID 34 (H): 4.817 -0.246 ----- 0.141 -0.253 -0.404 RESID 35 (G): 3.135 ----- -2.334 0.830 ----- 0.335 RESID 36 (W): 3.276 0.530 -0.632 -2.393 0.939 0.422 RESID 37 (V): 6.773 -0.450 -2.462 -0.551 2.323 -0.330 RESID 38 (N): -3.483 -0.343 -1.700 1.107 0.504 -1.127 RESID 39 (D): -3.639 0.344 -3.125 -1.346 -0.646 -0.194 RESID 40 (P): ----- -0.106 ----- -0.651 0.776 ----- RESID 41 (T): 0.662 -0.007 -1.327 -0.490 0.017 -0.143 RESID 42 (S): 0.698 -0.074 -3.041 -0.435 0.393 -0.025 RESID 43 (A): -5.254 0.070 -0.515 -0.021 -0.298 -0.176 RESID 44 (V): -3.168 0.088 -1.172 -1.082 0.806 -0.267 RESID 45 (N): 4.373 0.168 -1.936 0.608 -0.466 0.323 RESID 46 (L): 1.822 0.059 -0.818 -0.100 -0.709 -0.185 RESID 47 (Q): 0.077 0.074 -0.867 -0.684 -0.509 -0.298 RESID 48 (L): 3.267 0.007 -1.316 -0.589 0.485 -1.098 RESID 49 (N): -0.533 -0.057 -0.445 -1.300 -0.766 -0.321 RESID 50 (D): -0.048 -0.121 -1.097 0.039 -0.486 -0.483 RESID 51 (L): 2.245 0.222 -1.957 -0.438 -0.328 -0.828 RESID 52 (I): 1.246 -0.172 -2.058 0.997 0.616 -0.547 RESID 53 (E): -0.641 -0.123 -0.586 0.569 -0.128 0.203 RESID 54 (H): -0.882 0.080 -0.765 -0.154 0.119 -0.774 RESID 55 (I): 1.986 -0.349 -1.473 0.875 -0.796 -0.239 RESID 56 (A): -0.037 -0.190 -0.125 0.047 -0.442 0.853 RESID 57 (S): -1.432 -0.063 -1.159 -0.148 -0.582 -0.832 RESID 58 (F): 1.089 -0.442 -0.079 2.296 0.161 0.254 RESID 59 (V): -0.083 0.271 -2.297 -1.221 -0.152 0.314 RESID 60 (M): 1.925 0.031 -0.830 -0.442 -0.516 -0.830 RESID 61 (S): -1.204 -0.237 ----- 0.301 -0.283 -0.490 RESID 62 (F): 1.547 -0.382 ----- -0.389 1.476 0.209 RESID 63 (K): -0.556 -0.157 -1.493 -0.376 0.818 -0.275 RESID 64 (I): -3.040 -0.289 -1.032 -0.895 0.409 -0.926 RESID 65 (K): 2.437 -0.499 -2.114 1.142 -0.159 -0.869 RESID 66 (Y): -2.799 0.032 -0.146 -1.165 -0.361 -0.499 RESID 67 (P): ----- -0.058 ----- -0.383 -0.295 ----- RESID 68 (D): -2.799 0.310 -1.304 -1.631 -0.097 -0.200 RESID 69 (D): 5.120 0.804 -3.001 0.496 0.567 -0.493 RESID 70 (G): -1.388 ----- -1.352 -0.314 ----- -0.134 RESID 71 (D): -1.792 -0.222 -1.013 0.334 -1.414 0.372 RESID 72 (L): -0.507 -0.056 -1.605 -0.997 -0.008 -0.748 RESID 73 (S): -1.672 -0.530 -2.098 0.032 -0.782 0.566 RESID 74 (E): -3.708 -0.012 -0.886 -0.996 -0.359 -0.224 RESID 75 (L): 1.498 -0.081 -0.893 -0.240 -0.011 -1.510 RESID 76 (V): -0.823 -0.043 -1.406 -0.371 -0.553 0.165 RESID 77 (E): -1.143 -0.187 -1.577 0.891 -0.035 -0.540 RESID 78 (E): 1.752 -0.034 -2.402 -0.260 0.222 -0.689 RESID 79 (Y): -1.167 0.173 -0.068 -0.791 0.393 -0.316 RESID 80 (L): 4.420 -0.213 -1.664 0.238 -0.481 0.229 RESID 81 (D): 2.293 0.057 -0.364 -0.347 -0.157 -0.511 RESID 82 (D): 0.975 -0.005 -0.667 0.131 0.253 0.231 RESID 83 (T): 0.427 -0.205 -2.641 0.158 -1.053 -0.480 RESID 84 (Y): -0.931 -0.292 0.550 -0.069 0.043 -0.243 RESID 85 (T): 0.091 -0.331 -1.800 -0.220 -0.020 -0.151 RESID 86 (L): -0.462 -0.169 -2.921 0.412 1.177 -0.989 RESID 87 (F): -5.210 -0.124 -3.127 0.431 0.625 -1.028 RESID 88 (S): -0.879 0.130 -1.485 -1.199 0.098 -0.790 RESID 89 (S): -0.878 -0.095 -1.664 -0.164 0.678 -0.217 RESID 90 (Y): -4.252 -0.082 -1.323 -2.520 -1.498 -0.257 RESID 91 (G): 8.413 ----- -2.601 1.291 ----- -0.125 RESID 92 (I): 0.125 0.117 -2.064 -0.244 1.157 -0.372 RESID 93 (N): -1.573 0.089 -2.554 -1.050 0.989 0.056 RESID 94 (D): -4.878 0.047 ----- -0.074 0.614 -0.319 RESID 95 (P): ----- -0.124 ----- 0.347 -0.501 ----- RESID 96 (E): -0.764 -0.214 -1.382 -0.471 -0.062 -0.503 RESID 97 (L): 3.157 0.191 -1.637 -0.340 0.033 -0.640 RESID 98 (Q): -1.094 -0.055 -1.160 0.056 0.168 -0.358 RESID 99 (R): -0.909 -0.114 -2.379 0.101 0.407 -0.907 RESID 100 (W): -2.178 -0.220 -2.841 0.364 -0.071 -1.242 RESID 101 (Q): -1.952 -0.249 -1.190 -0.442 0.035 -0.314 RESID 102 (K): -0.145 -0.274 -0.938 -0.563 -0.467 -0.610 RESID 103 (T): 5.227 -0.221 -1.935 -0.989 -1.146 0.226 RESID 104 (K): 1.157 -0.287 -1.717 1.374 -1.055 0.085 RESID 105 (E): -0.625 -0.169 -0.946 0.408 -0.025 -0.222 RESID 106 (R): 0.057 -0.288 -1.261 0.946 0.767 -0.244 RESID 107 (L): 0.410 -0.294 -2.647 0.349 0.111 -0.163 RESID 108 (F): -0.899 -0.216 -0.610 -0.052 -1.270 -0.064 RESID 109 (R): 2.611 0.064 -0.989 0.527 0.577 -0.217 RESID 110 (L): 2.000 0.360 -0.947 -0.382 -0.821 -0.491 RESID 111 (F): -2.164 0.188 -2.331 -1.945 -0.146 -0.937 RESID 112 (S): 0.197 0.055 -1.364 -0.107 0.353 -0.951 RESID 113 (G): 1.267 ----- -1.476 0.576 ----- 0.220 RESID 114 (E): -1.221 0.050 -1.703 -0.204 1.010 0.490 RESID 115 (Y): 2.844 -0.343 -3.067 0.409 -0.124 1.013 RESID 116 (I): -0.620 0.062 -2.444 -2.325 0.803 0.191 RESID 117 (S): 3.573 0.072 -1.289 -1.050 0.443 -0.561 RESID 118 (T): 1.257 -0.137 -1.736 -0.373 -0.089 0.211 RESID 119 (L): 1.281 -0.164 -2.148 -1.291 -0.493 0.091 RESID 120 (M): 0.878 -0.129 -1.619 -0.266 2.473 -0.540 RESID 121 (K): -0.463 0.009 -2.769 -1.683 -0.209 -0.566 DATA CS_STAT_INFO N RMS: 2.406 ppm Count: 112 Average Difference: -0.167 +/- 2.411 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 125 Average Difference: 0.101 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 1.740 ppm Count: 108 Average Difference: 1.470 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 0.921 ppm Count: 119 Average Difference: 0.199 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 0.733 ppm Count: 113 Average Difference: 0.038 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 112 Average Difference: 0.327 +/- 0.498 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 117.583 5.366 RESID 2 (D): HA 4.444 4.444 4.777 -0.333 RESID 2 (D): C 174.891 174.891 175.678 -0.787 RESID 2 (D): CA 53.622 53.622 53.982 -0.360 RESID 2 (D): CB 41.319 41.319 41.561 -0.242 RESID 2 (D): H 8.386 8.386 8.530 -0.144 RESID 3 (E): N 119.296 119.296 121.666 -2.370 RESID 3 (E): HA 3.864 3.864 4.239 -0.375 RESID 3 (E): C 175.006 175.006 176.527 -1.521 RESID 3 (E): CA 58.073 58.073 56.994 1.079 RESID 3 (E): CB 29.567 29.567 28.723 0.844 RESID 3 (E): H 8.601 8.601 8.407 0.194 RESID 4 (Y): N 118.038 118.038 127.292 -9.254 RESID 4 (Y): HA 4.453 4.453 4.214 0.239 RESID 4 (Y): C 174.761 174.761 176.278 -1.517 RESID 4 (Y): CA 57.574 57.574 61.186 -3.612 RESID 4 (Y): CB 38.995 38.995 39.135 -0.140 RESID 4 (Y): H 8.049 8.049 8.958 -0.909 RESID 5 (S): N 118.519 118.519 108.727 9.792 RESID 5 (S): HA 4.444 4.444 4.701 -0.257 RESID 5 (S): C 171.907 171.907 172.369 -0.462 RESID 5 (S): CA 57.173 57.173 58.504 -1.331 RESID 5 (S): CB 62.104 62.104 62.823 -0.719 RESID 5 (S): H 7.759 7.759 8.301 -0.542 RESID 6 (P): HA 4.444 4.444 4.770 -0.326 RESID 6 (P): CA 63.597 63.597 62.703 0.894 RESID 6 (P): CB 32.048 32.048 32.852 -0.804 RESID 8 (R): HA 3.788 3.788 3.953 -0.165 RESID 8 (R): CA 59.500 59.500 59.535 -0.035 RESID 8 (R): CB 29.581 29.581 29.056 0.525 RESID 9 (H): N 118.064 118.064 119.752 -1.688 RESID 9 (H): HA 4.282 4.282 4.217 0.065 RESID 9 (H): C 176.264 176.264 177.396 -1.132 RESID 9 (H): CA 59.043 59.043 60.312 -1.269 RESID 9 (H): CB 30.389 30.389 29.933 0.456 RESID 9 (H): H 7.291 7.291 8.171 -0.880 RESID 10 (D): N 122.089 122.089 119.983 2.106 RESID 10 (D): HA 4.583 4.583 4.730 -0.147 RESID 10 (D): C 177.261 177.261 179.241 -1.980 RESID 10 (D): CA 57.872 57.872 57.553 0.319 RESID 10 (D): CB 40.569 40.569 40.304 0.265 RESID 10 (D): H 8.221 8.221 7.785 0.436 RESID 11 (V): N 119.318 119.318 120.260 -0.942 RESID 11 (V): HA 3.487 3.487 3.747 -0.260 RESID 11 (V): C 175.661 175.661 178.215 -2.554 RESID 11 (V): CA 66.879 66.879 66.211 0.668 RESID 11 (V): CB 31.426 31.426 30.662 0.764 RESID 11 (V): H 8.850 8.850 8.603 0.247 RESID 12 (A): N 121.749 121.749 122.638 -0.889 RESID 12 (A): HA 3.769 3.769 3.505 0.264 RESID 12 (A): C 179.484 179.484 178.756 0.728 RESID 12 (A): CA 55.268 55.268 55.100 0.168 RESID 12 (A): CB 17.742 17.742 17.452 0.290 RESID 12 (A): H 7.676 7.676 8.485 -0.809 RESID 13 (Q): N 119.544 119.544 118.469 1.075 RESID 13 (Q): HA 4.007 4.007 3.642 0.365 RESID 13 (Q): C 176.075 176.075 178.622 -2.547 RESID 13 (Q): CA 58.232 58.232 59.263 -1.031 RESID 13 (Q): CB 27.750 27.750 28.448 -0.698 RESID 13 (Q): H 8.151 8.151 8.401 -0.250 RESID 14 (L): N 121.127 121.127 120.363 0.764 RESID 14 (L): HA 3.556 3.556 4.216 -0.660 RESID 14 (L): C 176.935 176.935 178.738 -1.803 RESID 14 (L): CA 57.724 57.724 57.893 -0.169 RESID 14 (L): CB 41.687 41.687 41.128 0.559 RESID 14 (L): H 7.889 7.889 8.659 -0.770 RESID 15 (K): N 120.458 120.458 120.322 0.136 RESID 15 (K): HA 2.662 2.662 3.043 -0.381 RESID 15 (K): C 176.022 176.022 178.733 -2.711 RESID 15 (K): CA 60.038 60.038 58.545 1.493 RESID 15 (K): CB 32.211 32.211 31.401 0.809 RESID 15 (K): H 8.174 8.174 8.181 -0.007 RESID 16 (F): N 119.257 119.257 119.345 -0.088 RESID 16 (F): HA 4.187 4.187 4.252 -0.065 RESID 16 (F): C 177.917 177.917 178.517 -0.600 RESID 16 (F): CA 60.330 60.330 59.162 1.168 RESID 16 (F): CB 38.494 38.494 37.514 0.980 RESID 16 (F): H 7.855 7.855 8.998 -1.143 RESID 17 (L): N 121.489 121.489 119.860 1.629 RESID 17 (L): HA 3.598 3.598 4.009 -0.411 RESID 17 (L): C 177.988 177.988 179.213 -1.225 RESID 17 (L): CA 57.962 57.962 58.553 -0.591 RESID 17 (L): CB 41.698 41.698 40.534 1.164 RESID 17 (L): H 8.560 8.560 8.849 -0.289 RESID 18 (C): N 116.216 116.216 118.311 -2.095 RESID 18 (C): HA 4.235 4.235 3.849 0.386 RESID 18 (C): C 176.987 176.987 177.663 -0.676 RESID 18 (C): CA 65.574 65.574 62.972 2.602 RESID 18 (C): CB 27.304 27.304 26.224 1.080 RESID 18 (C): H 8.194 8.194 8.254 -0.060 RESID 19 (E): N 123.947 123.947 121.186 2.761 RESID 19 (E): HA 3.885 3.885 4.246 -0.361 RESID 19 (E): C 176.436 176.436 179.525 -3.089 RESID 19 (E): CA 59.886 59.886 59.727 0.160 RESID 19 (E): CB 29.281 29.281 29.544 -0.263 RESID 19 (E): H 8.842 8.842 8.902 -0.060 RESID 20 (S): N 116.500 116.500 116.847 -0.347 RESID 20 (S): HA 4.056 4.056 4.145 -0.089 RESID 20 (S): C 174.835 174.835 176.641 -1.806 RESID 20 (S): CA 61.729 61.729 61.734 -0.005 RESID 20 (S): CB 62.360 62.360 63.308 -0.948 RESID 20 (S): H 8.198 8.198 8.692 -0.494 RESID 21 (L): N 121.186 121.186 121.651 -0.465 RESID 21 (L): HA 3.911 3.911 4.096 -0.185 RESID 21 (L): C 175.905 175.905 178.540 -2.635 RESID 21 (L): CA 57.953 57.953 58.000 -0.047 RESID 21 (L): CB 41.609 41.609 41.874 -0.265 RESID 21 (L): H 7.970 7.970 8.126 -0.156 RESID 22 (Y): N 119.690 119.690 119.627 0.063 RESID 22 (Y): HA 4.318 4.318 4.150 0.168 RESID 22 (Y): C 175.453 175.453 178.284 -2.831 RESID 22 (Y): CA 62.240 62.240 60.606 1.634 RESID 22 (Y): CB 37.143 37.143 37.730 -0.587 RESID 22 (Y): H 7.473 7.473 7.982 -0.509 RESID 23 (D): N 118.291 118.291 118.480 -0.189 RESID 23 (D): HA 4.047 4.047 4.604 -0.557 RESID 23 (D): C 178.796 178.796 178.799 -0.003 RESID 23 (D): CA 57.284 57.284 57.887 -0.603 RESID 23 (D): CB 39.883 39.883 41.027 -1.144 RESID 23 (D): H 8.249 8.249 8.287 -0.038 RESID 24 (E): N 120.605 120.605 119.521 1.084 RESID 24 (E): HA 3.931 3.931 4.084 -0.153 RESID 24 (E): C 178.457 178.457 179.452 -0.995 RESID 24 (E): CA 58.561 58.561 59.085 -0.524 RESID 24 (E): CB 28.922 28.922 28.843 0.079 RESID 24 (E): H 8.347 8.347 8.254 0.093 RESID 25 (G): N 111.777 111.777 109.357 2.420 RESID 25 (G): C 173.906 173.906 176.343 -2.437 RESID 25 (G): CA 47.468 47.468 47.345 0.123 RESID 25 (G): H 8.701 8.701 8.863 -0.162 RESID 26 (I): N 122.263 122.263 123.684 -1.421 RESID 26 (I): HA 3.757 3.757 3.801 -0.044 RESID 26 (I): C 178.116 178.116 178.356 -0.240 RESID 26 (I): CA 62.231 62.231 63.376 -1.145 RESID 26 (I): CB 35.688 35.688 37.009 -1.321 RESID 26 (I): H 8.717 8.717 8.147 0.570 RESID 27 (A): N 122.092 122.092 122.138 -0.046 RESID 27 (A): HA 3.960 3.960 4.061 -0.101 RESID 27 (A): C 178.428 178.428 178.806 -0.378 RESID 27 (A): CA 54.493 54.493 55.095 -0.602 RESID 27 (A): CB 18.050 18.050 18.586 -0.536 RESID 27 (A): H 7.672 7.672 8.620 -0.948 RESID 28 (T): N 115.031 115.031 112.909 2.122 RESID 28 (T): HA 3.734 3.734 4.326 -0.592 RESID 28 (T): C 174.403 174.403 176.137 -1.734 RESID 28 (T): CA 65.750 65.750 64.992 0.758 RESID 28 (T): CB 68.530 68.530 69.510 -0.980 RESID 28 (T): H 7.554 7.554 7.737 -0.183 RESID 29 (L): N 121.356 121.356 119.704 1.652 RESID 29 (L): HA 3.810 3.810 4.244 -0.434 RESID 29 (L): C 176.694 176.694 177.795 -1.101 RESID 29 (L): CA 56.494 56.494 56.454 0.040 RESID 29 (L): CB 42.179 42.179 42.213 -0.034 RESID 29 (L): H 7.580 7.580 8.394 -0.814 RESID 30 (G): CA 44.903 44.903 44.554 0.349 RESID 31 (D): N 119.983 119.983 125.729 -5.746 RESID 31 (D): HA 4.563 4.563 4.787 -0.224 RESID 31 (D): C 175.609 175.609 176.401 -0.792 RESID 31 (D): CA 53.883 53.883 52.920 0.963 RESID 31 (D): CB 41.558 41.558 39.754 1.804 RESID 31 (D): H 8.017 8.017 8.002 0.015 RESID 32 (S): N 118.027 118.027 118.971 -0.944 RESID 32 (S): HA 4.191 4.191 4.327 -0.136 RESID 32 (S): C 178.747 178.747 175.656 3.091 RESID 32 (S): CA 59.247 59.247 60.012 -0.765 RESID 32 (S): CB 63.224 63.224 63.450 -0.226 RESID 32 (S): H 8.284 8.284 8.546 -0.261 RESID 33 (H): HA 4.345 4.345 4.442 -0.097 RESID 33 (H): CA 57.029 57.029 58.654 -1.625 RESID 33 (H): CB 29.559 29.559 30.418 -0.859 RESID 34 (H): N 117.885 117.885 114.450 3.435 RESID 34 (H): HA 4.484 4.484 4.690 -0.206 RESID 34 (H): CA 55.947 55.947 55.512 0.435 RESID 34 (H): CB 29.767 29.767 32.657 -2.890 RESID 34 (H): H 7.896 7.896 8.891 -0.995 RESID 35 (G): N 108.681 108.681 108.657 0.024 RESID 35 (G): C 172.466 172.466 174.600 -2.134 RESID 35 (G): CA 45.299 45.299 45.776 -0.478 RESID 35 (G): H 7.864 7.864 8.216 -0.352 RESID 36 (W): N 120.973 120.973 119.017 1.956 RESID 36 (W): HA 4.494 4.494 4.514 -0.020 RESID 36 (W): C 174.594 174.594 176.558 -1.964 RESID 36 (W): CA 57.866 57.866 56.889 0.977 RESID 36 (W): CB 29.587 29.587 30.408 -0.821 RESID 36 (W): H 7.809 7.809 8.110 -0.301 RESID 37 (V): N 122.778 122.778 117.135 5.643 RESID 37 (V): HA 3.787 3.787 4.090 -0.303 RESID 37 (V): C 173.396 173.396 175.062 -1.666 RESID 37 (V): CA 61.284 61.284 61.919 -0.635 RESID 37 (V): CB 33.534 33.534 32.835 0.699 RESID 37 (V): H 7.712 7.712 8.359 -0.647 RESID 38 (N): N 121.869 121.869 119.704 2.165 RESID 38 (N): HA 4.235 4.235 4.785 -0.550 RESID 38 (N): C 172.186 172.186 174.548 -2.362 RESID 38 (N): CA 54.070 54.070 53.367 0.703 RESID 38 (N): CB 40.629 40.629 40.373 0.256 RESID 38 (N): H 7.768 7.768 9.064 -1.296 RESID 39 (D): N 123.332 123.332 122.249 1.083 RESID 39 (D): HA 4.859 4.859 5.082 -0.223 RESID 39 (D): C 173.301 173.301 175.575 -2.274 RESID 39 (D): CA 49.860 49.860 50.596 -0.736 RESID 39 (D): CB 41.708 41.708 41.917 -0.209 RESID 39 (D): H 8.300 8.300 8.707 -0.407 RESID 40 (P): HA 4.156 4.156 4.383 -0.227 RESID 40 (P): CA 63.934 63.934 64.441 -0.507 RESID 40 (P): CB 32.892 32.892 32.114 0.778 RESID 41 (T): N 107.824 107.824 106.125 1.699 RESID 41 (T): HA 4.191 4.191 4.267 -0.076 RESID 41 (T): C 173.405 173.405 174.900 -1.495 RESID 41 (T): CA 61.283 61.283 61.539 -0.256 RESID 41 (T): CB 69.351 69.351 69.343 0.008 RESID 41 (T): H 7.923 7.923 7.871 0.052 RESID 42 (S): N 118.745 118.745 118.642 0.103 RESID 42 (S): HA 4.187 4.187 4.314 -0.127 RESID 42 (S): C 172.750 172.750 175.698 -2.948 RESID 42 (S): CA 58.320 58.320 57.732 0.588 RESID 42 (S): CB 64.569 64.569 64.406 0.163 RESID 42 (S): H 7.705 7.705 7.661 0.044 RESID 43 (A): N 124.591 124.591 128.574 -3.983 RESID 43 (A): HA 3.960 3.960 4.018 -0.058 RESID 43 (A): C 178.795 178.795 179.167 -0.372 RESID 43 (A): CA 55.136 55.136 55.202 -0.066 RESID 43 (A): CB 18.144 18.144 18.115 0.029 RESID 43 (A): H 8.540 8.540 8.783 -0.243 RESID 44 (V): N 115.734 115.734 116.669 -0.935 RESID 44 (V): HA 3.719 3.719 3.557 0.162 RESID 44 (V): C 176.057 176.057 178.051 -1.994 RESID 44 (V): CA 64.702 64.702 65.793 -1.091 RESID 44 (V): CB 31.735 31.735 30.884 0.851 RESID 44 (V): H 7.836 7.836 7.958 -0.122 RESID 45 (N): N 123.038 123.038 118.655 4.383 RESID 45 (N): HA 4.044 4.044 3.957 0.087 RESID 45 (N): C 176.022 176.022 177.693 -1.671 RESID 45 (N): CA 56.835 56.835 56.045 0.790 RESID 45 (N): CB 37.721 37.721 38.413 -0.692 RESID 45 (N): H 7.709 7.709 7.448 0.261 RESID 46 (L): N 122.005 122.005 120.945 1.060 RESID 46 (L): HA 3.926 3.926 3.798 0.128 RESID 46 (L): C 178.192 178.192 179.011 -0.819 RESID 46 (L): CA 58.043 58.043 58.468 -0.425 RESID 46 (L): CB 40.830 40.830 41.399 -0.569 RESID 46 (L): H 8.239 8.239 8.606 -0.367 RESID 47 (Q): N 119.394 119.394 118.216 1.178 RESID 47 (Q): HA 3.971 3.971 3.928 0.043 RESID 47 (Q): C 177.762 177.762 179.115 -1.353 RESID 47 (Q): CA 58.691 58.691 59.264 -0.573 RESID 47 (Q): CB 28.127 28.127 28.714 -0.587 RESID 47 (Q): H 7.825 7.825 8.597 -0.772 RESID 48 (L): N 122.808 122.808 119.899 2.909 RESID 48 (L): HA 3.743 3.743 3.918 -0.175 RESID 48 (L): C 177.366 177.366 178.541 -1.175 RESID 48 (L): CA 58.274 58.274 58.954 -0.680 RESID 48 (L): CB 41.459 41.459 41.476 -0.017 RESID 48 (L): H 7.625 7.625 8.332 -0.707 RESID 49 (N): N 117.784 117.784 117.527 0.257 RESID 49 (N): HA 4.286 4.286 4.374 -0.088 RESID 49 (N): C 176.893 176.893 177.239 -0.346 RESID 49 (N): CA 56.136 56.136 56.146 -0.010 RESID 49 (N): CB 37.610 37.610 37.529 0.081 RESID 49 (N): H 7.797 7.797 8.546 -0.749 RESID 50 (D): N 120.887 120.887 121.355 -0.468 RESID 50 (D): HA 4.304 4.304 4.447 -0.143 RESID 50 (D): C 177.452 177.452 178.445 -0.993 RESID 50 (D): CA 57.387 57.387 57.580 -0.193 RESID 50 (D): CB 40.590 40.590 40.923 -0.333 RESID 50 (D): H 7.868 7.868 8.696 -0.828 RESID 51 (L): N 123.117 123.117 119.173 3.944 RESID 51 (L): HA 4.158 4.158 4.259 -0.101 RESID 51 (L): C 177.345 177.345 178.800 -1.455 RESID 51 (L): CA 57.964 57.964 58.279 -0.315 RESID 51 (L): CB 41.001 41.001 41.268 -0.267 RESID 51 (L): H 7.627 7.627 8.089 -0.462 RESID 52 (I): N 120.007 120.007 120.861 -0.854 RESID 52 (I): HA 3.367 3.367 3.560 -0.193 RESID 52 (I): C 176.246 176.246 178.251 -2.005 RESID 52 (I): CA 67.020 67.020 66.350 0.669 RESID 52 (I): CB 38.182 38.182 37.542 0.640 RESID 52 (I): H 8.309 8.309 8.960 -0.651 RESID 53 (E): N 117.619 117.619 119.029 -1.410 RESID 53 (E): HA 3.931 3.931 4.036 -0.105 RESID 53 (E): C 178.193 178.193 178.968 -0.775 RESID 53 (E): CA 59.453 59.453 59.732 -0.279 RESID 53 (E): CB 29.348 29.348 29.471 -0.124 RESID 53 (E): H 7.965 7.965 8.289 -0.324 RESID 54 (H): N 120.335 120.335 121.568 -1.233 RESID 54 (H): HA 4.312 4.312 4.450 -0.138 RESID 54 (H): C 177.331 177.331 178.215 -0.884 RESID 54 (H): CA 59.562 59.562 59.028 0.534 RESID 54 (H): CB 30.197 30.197 29.673 0.524 RESID 54 (H): H 8.117 8.117 8.339 -0.222 RESID 55 (I): N 120.694 120.694 119.584 1.110 RESID 55 (I): HA 3.439 3.439 3.873 -0.434 RESID 55 (I): C 176.281 176.281 177.824 -1.543 RESID 55 (I): CA 65.951 65.951 65.393 0.558 RESID 55 (I): CB 37.029 37.029 37.489 -0.459 RESID 55 (I): H 8.655 8.655 8.949 -0.294 RESID 56 (A): N 123.896 123.896 124.094 -0.198 RESID 56 (A): HA 3.761 3.761 3.926 -0.165 RESID 56 (A): C 179.581 179.581 179.519 0.062 RESID 56 (A): CA 55.612 55.612 55.671 -0.059 RESID 56 (A): CB 17.649 17.649 18.199 -0.550 RESID 56 (A): H 9.063 9.063 8.615 0.448 RESID 57 (S): N 114.014 114.014 115.373 -1.359 RESID 57 (S): HA 4.165 4.165 4.225 -0.060 RESID 57 (S): C 175.540 175.540 176.809 -1.269 RESID 57 (S): CA 61.491 61.491 60.988 0.503 RESID 57 (S): CB 62.640 62.640 63.196 -0.556 RESID 57 (S): H 7.918 7.918 8.724 -0.806 RESID 58 (F): N 125.013 125.013 125.389 -0.376 RESID 58 (F): HA 4.018 4.018 4.810 -0.792 RESID 58 (F): C 177.343 177.343 178.006 -0.663 RESID 58 (F): CA 61.676 61.676 59.164 2.512 RESID 58 (F): CB 39.184 39.184 38.753 0.431 RESID 58 (F): H 8.024 8.024 8.691 -0.667 RESID 59 (V): N 120.373 120.373 120.390 -0.017 RESID 59 (V): HA 3.657 3.657 3.421 0.236 RESID 59 (V): C 175.403 175.403 178.395 -2.992 RESID 59 (V): CA 66.102 66.102 66.985 -0.883 RESID 59 (V): CB 31.438 31.438 31.602 -0.164 RESID 59 (V): H 9.263 9.263 8.997 0.266 RESID 60 (M): N 120.360 120.360 119.561 0.799 RESID 60 (M): HA 4.002 4.002 3.931 0.071 RESID 60 (M): C 177.417 177.417 178.752 -1.335 RESID 60 (M): CA 59.396 59.396 59.861 -0.465 RESID 60 (M): CB 31.986 31.986 32.705 -0.719 RESID 60 (M): H 7.826 7.826 8.883 -1.057 RESID 61 (S): N 113.289 113.289 114.777 -1.488 RESID 61 (S): HA 4.035 4.035 4.216 -0.181 RESID 61 (S): CA 61.619 61.619 61.049 0.570 RESID 61 (S): CB 62.600 62.600 63.211 -0.611 RESID 61 (S): H 7.230 7.230 8.467 -1.237 RESID 62 (F): N 126.395 126.395 125.036 1.359 RESID 62 (F): HA 3.641 3.641 4.161 -0.520 RESID 62 (F): CA 61.944 61.944 62.476 -0.532 RESID 62 (F): CB 40.462 40.462 38.864 1.599 RESID 62 (F): H 8.681 8.681 8.779 -0.098 RESID 63 (K): N 116.676 116.676 116.511 0.165 RESID 63 (K): HA 4.032 4.032 4.068 -0.036 RESID 63 (K): C 177.262 177.262 178.317 -1.055 RESID 63 (K): CA 58.688 58.688 59.200 -0.512 RESID 63 (K): CB 32.849 32.849 32.063 0.786 RESID 63 (K): H 8.585 8.585 8.589 -0.004 RESID 64 (I): N 117.020 117.020 117.078 -0.058 RESID 64 (I): HA 3.523 3.523 3.878 -0.355 RESID 64 (I): C 176.151 176.151 177.407 -1.256 RESID 64 (I): CA 62.993 62.993 63.323 -0.330 RESID 64 (I): CB 38.177 38.177 38.265 -0.088 RESID 64 (I): H 6.751 6.751 7.445 -0.694 RESID 65 (K): N 120.165 120.165 118.270 1.895 RESID 65 (K): HA 3.439 3.439 4.056 -0.617 RESID 65 (K): C 175.133 175.133 176.998 -1.865 RESID 65 (K): CA 58.955 58.955 58.658 0.297 RESID 65 (K): CB 32.957 32.957 32.917 0.040 RESID 65 (K): H 7.058 7.058 8.065 -1.007 RESID 66 (Y): N 115.421 115.421 120.701 -5.280 RESID 66 (Y): HA 4.888 4.888 4.847 0.041 RESID 66 (Y): C 173.061 173.061 173.059 0.002 RESID 66 (Y): CA 54.529 54.529 55.662 -1.133 RESID 66 (Y): CB 36.669 36.669 42.040 -5.371 RESID 66 (Y): H 7.784 7.784 8.294 -0.510 RESID 67 (P): HA 4.357 4.357 4.651 -0.294 RESID 67 (P): CA 64.510 64.510 63.641 0.869 RESID 67 (P): CB 31.905 31.905 32.259 -0.354 RESID 68 (D): N 117.110 117.110 120.659 -3.549 RESID 68 (D): HA 4.727 4.727 4.384 0.343 RESID 68 (D): C 175.024 175.024 176.279 -1.255 RESID 68 (D): CA 54.743 54.743 55.784 -1.041 RESID 68 (D): CB 40.494 40.494 40.689 -0.195 RESID 68 (D): H 8.548 8.548 8.132 0.416 RESID 69 (D): N 122.994 122.994 115.587 7.407 RESID 69 (D): HA 4.991 4.991 4.410 0.581 RESID 69 (D): C 174.782 174.782 177.642 -2.860 RESID 69 (D): CA 54.315 54.315 53.709 0.606 RESID 69 (D): CB 40.163 40.163 40.431 -0.268 RESID 69 (D): H 7.545 7.545 8.193 -0.648 RESID 70 (G): N 107.712 107.712 109.256 -1.544 RESID 70 (G): C 173.987 173.987 175.547 -1.560 RESID 70 (G): CA 47.332 47.332 47.797 -0.465 RESID 70 (G): H 7.879 7.879 7.599 0.280 RESID 71 (D): N 119.785 119.785 120.052 -0.267 RESID 71 (D): HA 4.195 4.195 4.350 -0.155 RESID 71 (D): C 177.114 177.114 177.782 -0.668 RESID 71 (D): CA 57.052 57.052 56.577 0.475 RESID 71 (D): CB 39.345 39.345 40.630 -1.285 RESID 71 (D): H 8.447 8.447 7.926 0.521 RESID 72 (L): N 119.776 119.776 120.522 -0.746 RESID 72 (L): HA 3.867 3.867 3.801 0.066 RESID 72 (L): C 176.531 176.531 178.314 -1.783 RESID 72 (L): CA 57.452 57.452 58.110 -0.658 RESID 72 (L): CB 41.735 41.735 41.694 0.041 RESID 72 (L): H 7.562 7.562 7.789 -0.227 RESID 73 (S): N 113.964 113.964 114.510 -0.546 RESID 73 (S): HA 3.605 3.605 3.877 -0.272 RESID 73 (S): C 174.610 174.610 176.474 -1.864 RESID 73 (S): CA 62.161 62.161 62.355 -0.194 RESID 73 (S): CB 62.158 62.158 62.687 -0.529 RESID 73 (S): H 8.050 8.050 8.681 -0.631 RESID 74 (E): N 119.742 119.742 122.172 -2.430 RESID 74 (E): HA 4.071 4.071 4.043 0.028 RESID 74 (E): C 178.089 178.089 178.838 -0.749 RESID 74 (E): CA 59.102 59.102 59.236 -0.134 RESID 74 (E): CB 29.213 29.213 29.355 -0.142 RESID 74 (E): H 8.623 8.623 7.618 1.005 RESID 75 (L): N 122.325 122.325 122.134 0.191 RESID 75 (L): HA 4.243 4.243 4.038 0.205 RESID 75 (L): C 177.962 177.962 179.003 -1.041 RESID 75 (L): CA 57.380 57.380 57.771 -0.391 RESID 75 (L): CB 41.404 41.404 41.306 0.098 RESID 75 (L): H 7.255 7.255 8.435 -1.180 RESID 76 (V): N 119.514 119.514 119.718 -0.204 RESID 76 (V): HA 3.587 3.587 3.704 -0.117 RESID 76 (V): C 176.909 176.909 178.626 -1.717 RESID 76 (V): CA 67.260 67.260 66.911 0.349 RESID 76 (V): CB 30.943 30.943 30.566 0.377 RESID 76 (V): H 8.235 8.235 8.908 -0.673 RESID 77 (E): N 118.692 118.692 120.061 -1.369 RESID 77 (E): HA 3.739 3.739 3.898 -0.159 RESID 77 (E): C 177.692 177.692 179.286 -1.594 RESID 77 (E): CA 61.007 61.007 60.404 0.603 RESID 77 (E): CB 29.157 29.157 29.302 -0.145 RESID 77 (E): H 8.204 8.204 8.672 -0.468 RESID 78 (E): N 121.945 121.945 120.231 1.714 RESID 78 (E): HA 4.028 4.028 3.958 0.070 RESID 78 (E): C 176.559 176.559 178.842 -2.283 RESID 78 (E): CA 59.574 59.574 59.918 -0.344 RESID 78 (E): CB 29.885 29.885 29.701 0.184 RESID 78 (E): H 8.058 8.058 8.870 -0.812 RESID 79 (Y): N 119.945 119.945 121.210 -1.265 RESID 79 (Y): HA 4.400 4.400 4.256 0.144 RESID 79 (Y): C 178.365 178.365 178.386 -0.021 RESID 79 (Y): CA 60.101 60.101 59.958 0.143 RESID 79 (Y): CB 38.638 38.638 38.163 0.475 RESID 79 (Y): H 8.347 8.347 8.611 -0.264 RESID 80 (L): N 123.586 123.586 119.283 4.303 RESID 80 (L): HA 3.649 3.649 3.973 -0.324 RESID 80 (L): C 177.594 177.594 179.383 -1.789 RESID 80 (L): CA 58.679 58.679 58.273 0.406 RESID 80 (L): CB 40.642 40.642 41.246 -0.604 RESID 80 (L): H 9.113 9.113 8.713 0.400 RESID 81 (D): N 121.522 121.522 119.792 1.730 RESID 81 (D): HA 4.406 4.406 4.333 0.073 RESID 81 (D): C 178.021 178.021 178.519 -0.498 RESID 81 (D): CA 57.689 57.689 58.685 -0.996 RESID 81 (D): CB 40.642 40.642 40.919 -0.277 RESID 81 (D): H 8.228 8.228 8.893 -0.665 RESID 82 (D): N 120.931 120.931 119.971 0.960 RESID 82 (D): HA 4.422 4.422 4.456 -0.034 RESID 82 (D): C 178.342 178.342 178.878 -0.536 RESID 82 (D): CA 57.907 57.907 57.959 -0.052 RESID 82 (D): CB 40.833 40.833 40.780 0.053 RESID 82 (D): H 9.139 9.139 8.889 0.250 RESID 83 (T): N 118.686 118.686 117.698 0.988 RESID 83 (T): HA 3.415 3.415 3.633 -0.218 RESID 83 (T): C 173.663 173.663 176.439 -2.776 RESID 83 (T): CA 67.258 67.258 66.858 0.400 RESID 83 (T): CB 68.017 68.017 68.936 -0.919 RESID 83 (T): H 8.394 8.394 8.669 -0.275 RESID 84 (Y): N 122.004 122.004 122.775 -0.771 RESID 84 (Y): HA 3.743 3.743 4.147 -0.404 RESID 84 (Y): C 177.983 177.983 177.483 0.500 RESID 84 (Y): CA 62.107 62.107 61.953 0.154 RESID 84 (Y): CB 38.451 38.451 38.364 0.088 RESID 84 (Y): H 8.561 8.561 8.945 -0.384 RESID 85 (T): N 116.249 116.249 116.364 -0.115 RESID 85 (T): HA 3.409 3.409 3.818 -0.409 RESID 85 (T): C 174.628 174.628 176.679 -2.051 RESID 85 (T): CA 66.483 66.483 66.488 -0.005 RESID 85 (T): CB 68.604 68.604 68.651 -0.047 RESID 85 (T): H 8.749 8.749 8.873 -0.124 RESID 86 (L): N 121.835 121.835 122.672 -0.837 RESID 86 (L): HA 3.555 3.555 3.840 -0.285 RESID 86 (L): C 176.057 176.057 179.520 -3.463 RESID 86 (L): CA 58.006 58.006 57.646 0.360 RESID 86 (L): CB 41.773 41.773 40.382 1.391 RESID 86 (L): H 7.257 7.257 8.537 -1.280 RESID 87 (F): N 111.264 111.264 115.970 -4.706 RESID 87 (F): HA 3.977 3.977 4.124 -0.147 RESID 87 (F): C 174.687 174.687 177.916 -3.229 RESID 87 (F): CA 60.740 60.740 60.711 0.029 RESID 87 (F): CB 38.431 38.431 37.922 0.509 RESID 87 (F): H 7.168 7.168 7.886 -0.718 RESID 88 (S): N 112.848 112.848 113.264 -0.416 RESID 88 (S): HA 4.207 4.207 4.060 0.147 RESID 88 (S): C 172.760 172.760 174.316 -1.556 RESID 88 (S): CA 58.725 58.725 60.114 -1.389 RESID 88 (S): CB 63.342 63.342 63.279 0.062 RESID 88 (S): H 7.290 7.290 7.765 -0.475 RESID 89 (S): N 116.554 116.554 119.020 -2.466 RESID 89 (S): HA 4.347 4.347 4.452 -0.105 RESID 89 (S): C 172.251 172.251 174.153 -1.902 RESID 89 (S): CA 57.597 57.597 57.654 -0.057 RESID 89 (S): CB 64.426 64.426 63.267 1.159 RESID 89 (S): H 7.064 7.064 7.643 -0.579 RESID 90 (Y): N 122.348 122.348 125.670 -3.322 RESID 90 (Y): HA 4.343 4.343 4.156 0.187 RESID 90 (Y): C 175.043 175.043 176.967 -1.924 RESID 90 (Y): CA 58.972 58.972 61.852 -2.880 RESID 90 (Y): CB 37.626 37.626 38.667 -1.042 RESID 90 (Y): H 8.446 8.446 8.155 0.291 RESID 91 (G): N 111.349 111.349 103.500 7.849 RESID 91 (G): C 170.874 170.874 173.520 -2.646 RESID 91 (G): CA 44.734 44.734 43.632 1.103 RESID 91 (G): H 7.820 7.820 8.154 -0.334 RESID 92 (I): N 121.703 121.703 122.649 -0.946 RESID 92 (I): HA 3.878 3.878 3.789 0.089 RESID 92 (I): C 173.956 173.956 175.903 -1.947 RESID 92 (I): CA 60.127 60.127 60.661 -0.534 RESID 92 (I): CB 38.442 38.442 37.358 1.084 RESID 92 (I): H 8.032 8.032 8.372 -0.340 RESID 93 (N): N 125.791 125.791 126.418 -0.627 RESID 93 (N): HA 4.914 4.914 4.784 0.130 RESID 93 (N): C 173.468 173.468 175.682 -2.214 RESID 93 (N): CA 51.442 51.442 52.317 -0.875 RESID 93 (N): CB 40.147 40.147 39.770 0.377 RESID 93 (N): H 8.423 8.423 8.212 0.211 RESID 94 (D): N 122.019 122.019 125.387 -3.368 RESID 94 (D): HA 4.491 4.491 4.464 0.027 RESID 94 (D): CA 59.118 59.118 59.244 -0.126 RESID 94 (D): CB 39.288 39.288 39.140 0.148 RESID 94 (D): H 8.710 8.710 9.111 -0.401 RESID 95 (P): HA 4.154 4.154 4.217 -0.063 RESID 95 (P): CA 66.554 66.554 66.180 0.374 RESID 95 (P): CB 30.749 30.749 31.238 -0.489 RESID 96 (E): N 117.965 117.965 118.060 -0.095 RESID 96 (E): HA 3.861 3.861 4.091 -0.230 RESID 96 (E): C 177.730 177.730 179.111 -1.381 RESID 96 (E): CA 59.882 59.882 60.100 -0.218 RESID 96 (E): CB 28.838 28.838 28.933 -0.095 RESID 96 (E): H 7.954 7.954 8.476 -0.522 RESID 97 (L): N 124.427 124.427 121.319 3.108 RESID 97 (L): HA 4.109 4.109 3.984 0.125 RESID 97 (L): C 177.211 177.211 178.884 -1.673 RESID 97 (L): CA 58.051 58.051 58.218 -0.167 RESID 97 (L): CB 41.771 41.771 41.792 -0.021 RESID 97 (L): H 7.825 7.825 8.044 -0.219 RESID 98 (Q): N 117.195 117.195 117.758 -0.563 RESID 98 (Q): HA 3.990 3.990 3.979 0.011 RESID 98 (Q): C 177.762 177.762 178.787 -1.025 RESID 98 (Q): CA 58.623 58.623 58.489 0.134 RESID 98 (Q): CB 28.001 28.001 27.697 0.304 RESID 98 (Q): H 8.481 8.481 8.925 -0.444 RESID 99 (R): N 119.687 119.687 120.864 -1.177 RESID 99 (R): HA 3.922 3.922 4.038 -0.116 RESID 99 (R): C 176.055 176.055 178.367 -2.312 RESID 99 (R): CA 59.613 59.613 59.120 0.492 RESID 99 (R): CB 30.322 30.322 29.847 0.475 RESID 99 (R): H 7.836 7.836 8.235 -0.399 RESID 100 (W): N 119.762 119.762 121.683 -1.921 RESID 100 (W): HA 4.229 4.229 4.466 -0.237 RESID 100 (W): C 176.004 176.004 178.929 -2.925 RESID 100 (W): CA 62.005 62.005 61.401 0.604 RESID 100 (W): CB 28.948 28.948 28.950 -0.002 RESID 100 (W): H 7.731 7.731 8.818 -1.087 RESID 101 (Q): N 115.464 115.464 116.942 -1.478 RESID 101 (Q): HA 3.485 3.485 3.623 -0.138 RESID 101 (Q): C 177.498 177.498 178.574 -1.076 RESID 101 (Q): CA 59.164 59.164 59.351 -0.187 RESID 101 (Q): CB 28.082 28.082 28.181 -0.099 RESID 101 (Q): H 8.277 8.277 8.369 -0.092 RESID 102 (K): N 119.856 119.856 120.415 -0.559 RESID 102 (K): HA 3.912 3.912 3.941 -0.029 RESID 102 (K): C 178.364 178.364 179.185 -0.821 RESID 102 (K): CA 59.179 59.179 59.702 -0.523 RESID 102 (K): CB 31.825 31.825 32.220 -0.395 RESID 102 (K): H 8.047 8.047 8.572 -0.525 RESID 103 (T): N 121.217 121.217 115.914 5.303 RESID 103 (T): HA 3.658 3.658 3.837 -0.179 RESID 103 (T): C 174.266 174.266 176.039 -1.773 RESID 103 (T): CA 66.206 66.206 66.965 -0.758 RESID 103 (T): CB 67.515 67.515 68.303 -0.788 RESID 103 (T): H 8.816 8.816 8.577 0.239 RESID 104 (K): N 122.265 122.265 120.234 2.031 RESID 104 (K): HA 3.051 3.051 3.415 -0.364 RESID 104 (K): C 176.952 176.952 178.530 -1.578 RESID 104 (K): CA 60.520 60.520 59.037 1.483 RESID 104 (K): CB 30.340 30.340 30.854 -0.514 RESID 104 (K): H 8.258 8.258 7.194 1.064 RESID 105 (E): N 118.912 118.912 119.690 -0.778 RESID 105 (E): HA 3.598 3.598 3.796 -0.198 RESID 105 (E): C 178.038 178.038 178.983 -0.945 RESID 105 (E): CA 59.518 59.518 59.694 -0.176 RESID 105 (E): CB 29.032 29.032 29.290 -0.258 RESID 105 (E): H 7.963 7.963 7.633 0.330 RESID 106 (R): N 120.201 120.201 119.280 0.921 RESID 106 (R): HA 3.696 3.696 4.004 -0.308 RESID 106 (R): C 177.744 177.744 179.008 -1.264 RESID 106 (R): CA 59.994 59.994 59.254 0.740 RESID 106 (R): CB 30.788 30.788 30.109 0.679 RESID 106 (R): H 7.940 7.940 8.288 -0.348 RESID 107 (L): N 120.982 120.982 120.062 0.920 RESID 107 (L): HA 3.745 3.745 3.979 -0.234 RESID 107 (L): C 176.173 176.173 179.368 -3.195 RESID 107 (L): CA 57.437 57.437 58.879 -1.442 RESID 107 (L): CB 40.869 40.869 42.111 -1.242 RESID 107 (L): H 8.242 8.242 8.253 -0.011 RESID 108 (F): N 117.793 117.793 117.410 0.383 RESID 108 (F): HA 4.002 4.002 4.528 -0.526 RESID 108 (F): C 177.654 177.654 177.739 -0.085 RESID 108 (F): CA 61.189 61.189 61.571 -0.382 RESID 108 (F): CB 36.785 36.785 38.286 -1.501 RESID 108 (F): H 8.772 8.772 8.812 -0.040 RESID 109 (R): N 121.726 121.726 119.190 2.536 RESID 109 (R): HA 4.006 4.006 4.094 -0.088 RESID 109 (R): C 177.785 177.785 178.450 -0.665 RESID 109 (R): CA 59.342 59.342 58.287 1.055 RESID 109 (R): CB 29.798 29.798 29.305 0.493 RESID 109 (R): H 7.865 7.865 7.935 -0.070 RESID 110 (L): N 121.486 121.486 119.323 2.163 RESID 110 (L): HA 4.094 4.094 3.934 0.160 RESID 110 (L): C 178.537 178.537 178.668 -0.131 RESID 110 (L): CA 57.841 57.841 58.147 -0.306 RESID 110 (L): CB 40.821 40.821 41.680 -0.859 RESID 110 (L): H 7.338 7.338 7.631 -0.293 RESID 111 (F): N 115.883 115.883 117.250 -1.367 RESID 111 (F): HA 4.316 4.316 4.127 0.189 RESID 111 (F): C 175.369 175.369 177.636 -2.267 RESID 111 (F): CA 59.079 59.079 60.631 -1.552 RESID 111 (F): CB 38.511 38.511 38.234 0.277 RESID 111 (F): H 7.584 7.584 8.148 -0.564 RESID 112 (S): N 111.693 111.693 112.213 -0.520 RESID 112 (S): HA 4.329 4.329 4.450 -0.121 RESID 112 (S): C 173.353 173.353 175.286 -1.933 RESID 112 (S): CA 59.050 59.050 59.166 -0.116 RESID 112 (S): CB 63.841 63.841 63.791 0.050 RESID 112 (S): H 7.554 7.554 8.133 -0.579 RESID 113 (G): N 109.665 109.665 108.380 1.285 RESID 113 (G): C 173.407 173.407 173.992 -0.585 RESID 113 (G): CA 45.374 45.374 44.841 0.533 RESID 113 (G): H 7.781 7.781 7.802 -0.021 RESID 114 (E): N 121.028 121.028 121.420 -0.392 RESID 114 (E): HA 4.002 4.002 4.343 -0.341 RESID 114 (E): C 175.971 175.971 177.411 -1.440 RESID 114 (E): CA 58.310 58.310 54.642 3.667 RESID 114 (E): CB 30.164 30.164 30.037 0.127 RESID 114 (E): H 8.414 8.414 7.949 0.465 RESID 115 (Y): N 118.828 118.828 118.785 0.043 RESID 115 (Y): HA 4.312 4.312 4.334 -0.022 RESID 115 (Y): C 175.248 175.248 178.549 -3.301 RESID 115 (Y): CA 59.734 59.734 59.999 -0.265 RESID 115 (Y): CB 38.371 38.371 37.232 1.139 RESID 115 (Y): H 7.939 7.939 7.525 0.414 RESID 116 (I): N 120.412 120.412 119.435 0.977 RESID 116 (I): HA 3.743 3.743 3.680 0.063 RESID 116 (I): C 175.591 175.591 177.895 -2.304 RESID 116 (I): CA 62.136 62.136 63.682 -1.546 RESID 116 (I): CB 37.227 37.227 36.338 0.889 RESID 116 (I): H 7.892 7.892 7.950 -0.058 RESID 117 (S): N 117.142 117.142 115.434 1.708 RESID 117 (S): HA 4.141 4.141 4.134 0.007 RESID 117 (S): C 174.795 174.795 176.335 -1.540 RESID 117 (S): CA 60.437 60.437 61.330 -0.893 RESID 117 (S): CB 62.987 62.987 62.867 0.120 RESID 117 (S): H 8.127 8.127 7.948 0.179 RESID 118 (T): N 115.779 115.779 116.267 -0.488 RESID 118 (T): HA 3.987 3.987 3.984 0.003 RESID 118 (T): C 174.025 174.025 175.982 -1.957 RESID 118 (T): CA 64.026 64.026 64.544 -0.518 RESID 118 (T): CB 68.953 68.953 69.069 -0.116 RESID 118 (T): H 7.872 7.872 7.401 0.471 RESID 119 (L): N 122.845 122.845 122.380 0.465 RESID 119 (L): HA 4.048 4.048 4.174 -0.126 RESID 119 (L): C 176.246 176.246 177.274 -1.028 RESID 119 (L): CA 56.081 56.081 57.301 -1.220 RESID 119 (L): CB 42.205 42.205 42.925 -0.720 RESID 119 (L): H 7.679 7.679 7.500 0.179 RESID 120 (M): N 117.447 117.447 115.929 1.518 RESID 120 (M): HA 4.243 4.243 4.527 -0.284 RESID 120 (M): C 174.594 174.594 176.191 -1.597 RESID 120 (M): CA 55.470 55.470 55.364 0.106 RESID 120 (M): CB 32.606 32.606 30.852 1.754 RESID 120 (M): H 7.812 7.812 8.300 -0.488 RESID 121 (K): N 121.578 121.578 123.726 -2.148 RESID 121 (K): HA 4.235 4.235 4.125 0.110 RESID 121 (K): C 174.539 174.539 177.043 -2.504 RESID 121 (K): CA 56.481 56.481 58.727 -2.246 RESID 121 (K): CB 32.966 32.966 32.830 0.136 RESID 121 (K): H 7.790 7.790 8.034 -0.244 N HA C CA CB H RESID 3 (E): -2.370 -0.375 -1.521 1.079 0.844 0.194 RESID 4 (Y): -9.254 0.239 -1.517 -3.612 -0.140 -0.909 RESID 5 (S): 9.792 -0.257 -0.462 -1.331 -0.719 -0.542 RESID 6 (P): ----- -0.326 ----- 0.894 -0.804 ----- RESID 8 (R): ----- -0.165 ----- -0.035 0.525 ----- RESID 9 (H): -1.688 0.065 -1.132 -1.269 0.456 -0.880 RESID 10 (D): 2.106 -0.147 -1.980 0.319 0.265 0.436 RESID 11 (V): -0.942 -0.260 -2.554 0.668 0.764 0.247 RESID 12 (A): -0.889 0.264 0.728 0.168 0.290 -0.809 RESID 13 (Q): 1.075 0.365 -2.547 -1.031 -0.698 -0.250 RESID 14 (L): 0.764 -0.660 -1.803 -0.169 0.559 -0.770 RESID 15 (K): 0.136 -0.381 -2.711 1.493 0.809 -0.007 RESID 16 (F): -0.088 -0.065 -0.600 1.168 0.980 -1.143 RESID 17 (L): 1.629 -0.411 -1.225 -0.591 1.164 -0.289 RESID 18 (C): -2.095 0.386 -0.676 2.602 1.080 -0.060 RESID 19 (E): 2.761 -0.361 -3.089 0.160 -0.263 -0.060 RESID 20 (S): -0.347 -0.089 -1.806 -0.005 -0.948 -0.494 RESID 21 (L): -0.465 -0.185 -2.635 -0.047 -0.265 -0.156 RESID 22 (Y): 0.063 0.168 -2.831 1.634 -0.587 -0.509 RESID 23 (D): -0.189 -0.557 -0.003 -0.603 -1.144 -0.038 RESID 24 (E): 1.084 -0.153 -0.995 -0.524 0.079 0.093 RESID 25 (G): 2.420 ----- -2.437 0.123 ----- -0.162 RESID 26 (I): -1.421 -0.044 -0.240 -1.145 -1.321 0.570 RESID 27 (A): -0.046 -0.101 -0.378 -0.602 -0.536 -0.948 RESID 28 (T): 2.122 -0.592 -1.734 0.758 -0.980 -0.183 RESID 29 (L): 1.652 -0.434 -1.101 0.040 -0.034 -0.814 RESID 30 (G): ----- ----- ----- 0.349 ----- ----- RESID 31 (D): -5.746 -0.224 -0.792 0.963 1.804 0.015 RESID 32 (S): -0.944 -0.136 3.091 -0.765 -0.226 -0.261 RESID 33 (H): ----- -0.097 ----- -1.625 -0.859 ----- RESID 34 (H): 3.435 -0.206 ----- 0.435 -2.890 -0.995 RESID 35 (G): 0.024 ----- -2.134 -0.478 ----- -0.352 RESID 36 (W): 1.956 -0.020 -1.964 0.977 -0.821 -0.301 RESID 37 (V): 5.643 -0.303 -1.666 -0.635 0.699 -0.647 RESID 38 (N): 2.165 -0.550 -2.362 0.703 0.256 -1.296 RESID 39 (D): 1.083 -0.223 -2.274 -0.736 -0.209 -0.407 RESID 40 (P): ----- -0.227 ----- -0.507 0.778 ----- RESID 41 (T): 1.699 -0.076 -1.495 -0.256 0.008 0.052 RESID 42 (S): 0.103 -0.127 -2.948 0.588 0.163 0.044 RESID 43 (A): -3.983 -0.058 -0.372 -0.066 0.029 -0.243 RESID 44 (V): -0.935 0.162 -1.994 -1.091 0.851 -0.122 RESID 45 (N): 4.383 0.087 -1.671 0.790 -0.692 0.261 RESID 46 (L): 1.060 0.128 -0.819 -0.425 -0.569 -0.367 RESID 47 (Q): 1.178 0.043 -1.353 -0.573 -0.587 -0.772 RESID 48 (L): 2.909 -0.175 -1.175 -0.680 -0.017 -0.707 RESID 49 (N): 0.257 -0.088 -0.346 -0.010 0.081 -0.749 RESID 50 (D): -0.468 -0.143 -0.993 -0.193 -0.333 -0.828 RESID 51 (L): 3.944 -0.101 -1.455 -0.315 -0.267 -0.462 RESID 52 (I): -0.854 -0.193 -2.005 0.669 0.640 -0.651 RESID 53 (E): -1.410 -0.105 -0.775 -0.279 -0.124 -0.324 RESID 54 (H): -1.233 -0.138 -0.884 0.534 0.524 -0.222 RESID 55 (I): 1.110 -0.434 -1.543 0.558 -0.459 -0.294 RESID 56 (A): -0.198 -0.165 0.062 -0.059 -0.550 0.448 RESID 57 (S): -1.359 -0.060 -1.269 0.503 -0.556 -0.806 RESID 58 (F): -0.376 -0.792 -0.663 2.512 0.431 -0.667 RESID 59 (V): -0.017 0.236 -2.992 -0.883 -0.164 0.266 RESID 60 (M): 0.799 0.071 -1.335 -0.465 -0.719 -1.057 RESID 61 (S): -1.488 -0.181 ----- 0.570 -0.611 -1.237 RESID 62 (F): 1.359 -0.520 ----- -0.532 1.599 -0.098 RESID 63 (K): 0.165 -0.036 -1.055 -0.512 0.786 -0.004 RESID 64 (I): -0.058 -0.355 -1.256 -0.330 -0.088 -0.694 RESID 65 (K): 1.895 -0.617 -1.865 0.297 0.040 -1.007 RESID 66 (Y): -5.280 0.041 0.002 -1.133 -5.371 -0.510 RESID 67 (P): ----- -0.294 ----- 0.869 -0.354 ----- RESID 68 (D): -3.549 0.343 -1.255 -1.041 -0.195 0.416 RESID 69 (D): 7.407 0.581 -2.860 0.606 -0.268 -0.648 RESID 70 (G): -1.544 ----- -1.560 -0.465 ----- 0.280 RESID 71 (D): -0.267 -0.155 -0.668 0.475 -1.285 0.521 RESID 72 (L): -0.746 0.066 -1.783 -0.658 0.041 -0.227 RESID 73 (S): -0.546 -0.272 -1.864 -0.194 -0.529 -0.631 RESID 74 (E): -2.430 0.028 -0.749 -0.134 -0.142 1.005 RESID 75 (L): 0.191 0.205 -1.041 -0.391 0.098 -1.180 RESID 76 (V): -0.204 -0.117 -1.717 0.349 0.377 -0.673 RESID 77 (E): -1.369 -0.159 -1.594 0.603 -0.145 -0.468 RESID 78 (E): 1.714 0.070 -2.283 -0.344 0.184 -0.812 RESID 79 (Y): -1.265 0.144 -0.021 0.143 0.475 -0.264 RESID 80 (L): 4.303 -0.324 -1.789 0.406 -0.604 0.400 RESID 81 (D): 1.730 0.073 -0.498 -0.996 -0.277 -0.665 RESID 82 (D): 0.960 -0.034 -0.536 -0.052 0.053 0.250 RESID 83 (T): 0.988 -0.218 -2.776 0.400 -0.919 -0.275 RESID 84 (Y): -0.771 -0.404 0.500 0.154 0.088 -0.384 RESID 85 (T): -0.115 -0.409 -2.051 -0.005 -0.047 -0.124 RESID 86 (L): -0.837 -0.285 -3.463 0.360 1.391 -1.280 RESID 87 (F): -4.706 -0.147 -3.229 0.029 0.509 -0.718 RESID 88 (S): -0.416 0.147 -1.556 -1.389 0.062 -0.475 RESID 89 (S): -2.466 -0.105 -1.902 -0.057 1.159 -0.579 RESID 90 (Y): -3.322 0.187 -1.924 -2.880 -1.042 0.291 RESID 91 (G): 7.849 ----- -2.646 1.103 ----- -0.334 RESID 92 (I): -0.946 0.089 -1.947 -0.534 1.084 -0.340 RESID 93 (N): -0.627 0.130 -2.214 -0.875 0.377 0.211 RESID 94 (D): -3.368 0.027 ----- -0.126 0.148 -0.401 RESID 95 (P): ----- -0.063 ----- 0.374 -0.489 ----- RESID 96 (E): -0.095 -0.230 -1.381 -0.218 -0.095 -0.522 RESID 97 (L): 3.108 0.125 -1.673 -0.167 -0.021 -0.219 RESID 98 (Q): -0.563 0.011 -1.025 0.134 0.304 -0.444 RESID 99 (R): -1.177 -0.116 -2.312 0.492 0.475 -0.399 RESID 100 (W): -1.921 -0.237 -2.925 0.604 -0.002 -1.087 RESID 101 (Q): -1.478 -0.138 -1.076 -0.187 -0.099 -0.092 RESID 102 (K): -0.559 -0.029 -0.821 -0.523 -0.395 -0.525 RESID 103 (T): 5.303 -0.179 -1.773 -0.758 -0.788 0.239 RESID 104 (K): 2.031 -0.364 -1.578 1.483 -0.514 1.064 RESID 105 (E): -0.778 -0.198 -0.945 -0.176 -0.258 0.330 RESID 106 (R): 0.921 -0.308 -1.264 0.740 0.679 -0.348 RESID 107 (L): 0.920 -0.234 -3.195 -1.442 -1.242 -0.011 RESID 108 (F): 0.383 -0.526 -0.085 -0.382 -1.501 -0.040 RESID 109 (R): 2.536 -0.088 -0.665 1.055 0.493 -0.070 RESID 110 (L): 2.163 0.160 -0.131 -0.306 -0.859 -0.293 RESID 111 (F): -1.367 0.189 -2.267 -1.552 0.277 -0.564 RESID 112 (S): -0.520 -0.121 -1.933 -0.116 0.050 -0.579 RESID 113 (G): 1.285 ----- -0.585 0.533 ----- -0.021 RESID 114 (E): -0.392 -0.341 -1.440 3.667 0.127 0.465 RESID 115 (Y): 0.043 -0.022 -3.301 -0.265 1.139 0.414 RESID 116 (I): 0.977 0.063 -2.304 -1.546 0.889 -0.058 RESID 117 (S): 1.708 0.007 -1.540 -0.893 0.120 0.179 RESID 118 (T): -0.488 0.003 -1.957 -0.518 -0.116 0.471 RESID 119 (L): 0.465 -0.126 -1.028 -1.220 -0.720 0.179 RESID 120 (M): 1.518 -0.284 -1.597 0.106 1.754 -0.488 RESID 121 (K): -2.148 0.110 -2.504 -2.246 0.136 -0.244 DATA CS_STAT_INFO N RMS: 2.596 ppm Count: 112 Average Difference: -0.264 +/- 2.594 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 125 Average Difference: 0.125 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.772 ppm Count: 108 Average Difference: 1.473 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 119 Average Difference: 0.086 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 113 Average Difference: 0.077 +/- 0.880 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 112 Average Difference: 0.289 +/- 0.479 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 123.448 -0.499 RESID 2 (D): HA 4.444 4.444 4.508 -0.064 RESID 2 (D): C 174.891 174.891 174.707 0.184 RESID 2 (D): CA 53.622 53.622 53.457 0.165 RESID 2 (D): CB 41.319 41.319 40.992 0.327 RESID 2 (D): H 8.386 8.386 8.055 0.331 RESID 3 (E): N 119.296 119.296 117.602 1.694 RESID 3 (E): HA 3.864 3.864 4.066 -0.202 RESID 3 (E): C 175.006 175.006 176.086 -1.080 RESID 3 (E): CA 58.073 58.073 57.588 0.485 RESID 3 (E): CB 29.567 29.567 29.441 0.126 RESID 3 (E): H 8.601 8.601 8.422 0.179 RESID 4 (Y): N 118.038 118.038 114.559 3.479 RESID 4 (Y): HA 4.453 4.453 4.842 -0.389 RESID 4 (Y): C 174.761 174.761 174.730 0.031 RESID 4 (Y): CA 57.574 57.574 56.962 0.612 RESID 4 (Y): CB 38.995 38.995 39.142 -0.147 RESID 4 (Y): H 8.049 8.049 7.928 0.121 RESID 5 (S): N 118.519 118.519 115.188 3.331 RESID 5 (S): HA 4.444 4.444 4.271 0.173 RESID 5 (S): C 171.907 171.907 172.376 -0.469 RESID 5 (S): CA 57.173 57.173 58.904 -1.731 RESID 5 (S): CB 62.104 62.104 61.358 0.746 RESID 5 (S): H 7.759 7.759 9.232 -1.473 RESID 6 (P): HA 4.444 4.444 4.346 0.098 RESID 6 (P): CA 63.597 63.597 63.431 0.166 RESID 6 (P): CB 32.048 32.048 30.905 1.143 RESID 8 (R): HA 3.788 3.788 4.072 -0.284 RESID 8 (R): CA 59.500 59.500 59.614 -0.114 RESID 8 (R): CB 29.581 29.581 29.314 0.267 RESID 9 (H): N 118.064 118.064 119.928 -1.864 RESID 9 (H): HA 4.282 4.282 4.417 -0.135 RESID 9 (H): C 176.264 176.264 177.558 -1.294 RESID 9 (H): CA 59.043 59.043 60.160 -1.117 RESID 9 (H): CB 30.389 30.389 29.927 0.462 RESID 9 (H): H 7.291 7.291 8.287 -0.996 RESID 10 (D): N 122.089 122.089 121.037 1.052 RESID 10 (D): HA 4.583 4.583 4.787 -0.204 RESID 10 (D): C 177.261 177.261 179.147 -1.886 RESID 10 (D): CA 57.872 57.872 58.697 -0.825 RESID 10 (D): CB 40.569 40.569 40.889 -0.320 RESID 10 (D): H 8.221 8.221 8.313 -0.092 RESID 11 (V): N 119.318 119.318 120.203 -0.885 RESID 11 (V): HA 3.487 3.487 4.148 -0.661 RESID 11 (V): C 175.661 175.661 178.011 -2.350 RESID 11 (V): CA 66.879 66.879 67.119 -0.240 RESID 11 (V): CB 31.426 31.426 31.430 -0.004 RESID 11 (V): H 8.850 8.850 8.051 0.799 RESID 12 (A): N 121.749 121.749 122.295 -0.546 RESID 12 (A): HA 3.769 3.769 3.742 0.027 RESID 12 (A): C 179.484 179.484 179.325 0.159 RESID 12 (A): CA 55.268 55.268 55.621 -0.353 RESID 12 (A): CB 17.742 17.742 18.438 -0.696 RESID 12 (A): H 7.676 7.676 8.363 -0.687 RESID 13 (Q): N 119.544 119.544 118.567 0.977 RESID 13 (Q): HA 4.007 4.007 4.229 -0.222 RESID 13 (Q): C 176.075 176.075 178.172 -2.097 RESID 13 (Q): CA 58.232 58.232 58.855 -0.623 RESID 13 (Q): CB 27.750 27.750 28.466 -0.716 RESID 13 (Q): H 8.151 8.151 8.993 -0.842 RESID 14 (L): N 121.127 121.127 122.472 -1.345 RESID 14 (L): HA 3.556 3.556 4.052 -0.496 RESID 14 (L): C 176.935 176.935 178.344 -1.409 RESID 14 (L): CA 57.724 57.724 57.474 0.250 RESID 14 (L): CB 41.687 41.687 40.962 0.724 RESID 14 (L): H 7.889 7.889 8.842 -0.953 RESID 15 (K): N 120.458 120.458 119.365 1.093 RESID 15 (K): HA 2.662 2.662 1.983 0.679 RESID 15 (K): C 176.022 176.022 178.289 -2.267 RESID 15 (K): CA 60.038 60.038 59.173 0.865 RESID 15 (K): CB 32.211 32.211 31.606 0.605 RESID 15 (K): H 8.174 8.174 7.851 0.323 RESID 16 (F): N 119.257 119.257 118.833 0.424 RESID 16 (F): HA 4.187 4.187 4.167 0.020 RESID 16 (F): C 177.917 177.917 178.523 -0.606 RESID 16 (F): CA 60.330 60.330 60.735 -0.405 RESID 16 (F): CB 38.494 38.494 38.010 0.484 RESID 16 (F): H 7.855 7.855 8.376 -0.521 RESID 17 (L): N 121.489 121.489 120.237 1.252 RESID 17 (L): HA 3.598 3.598 3.944 -0.346 RESID 17 (L): C 177.988 177.988 179.088 -1.100 RESID 17 (L): CA 57.962 57.962 58.639 -0.677 RESID 17 (L): CB 41.698 41.698 40.591 1.107 RESID 17 (L): H 8.560 8.560 8.963 -0.403 RESID 18 (C): N 116.216 116.216 118.359 -2.143 RESID 18 (C): HA 4.235 4.235 4.101 0.134 RESID 18 (C): C 176.987 176.987 177.278 -0.291 RESID 18 (C): CA 65.574 65.574 63.707 1.867 RESID 18 (C): CB 27.304 27.304 25.890 1.413 RESID 18 (C): H 8.194 8.194 8.304 -0.110 RESID 19 (E): N 123.947 123.947 120.512 3.435 RESID 19 (E): HA 3.885 3.885 4.268 -0.383 RESID 19 (E): C 176.436 176.436 179.402 -2.966 RESID 19 (E): CA 59.886 59.886 59.987 -0.101 RESID 19 (E): CB 29.281 29.281 29.317 -0.036 RESID 19 (E): H 8.842 8.842 8.794 0.048 RESID 20 (S): N 116.500 116.500 115.924 0.576 RESID 20 (S): HA 4.056 4.056 4.315 -0.259 RESID 20 (S): C 174.835 174.835 176.696 -1.861 RESID 20 (S): CA 61.729 61.729 61.602 0.127 RESID 20 (S): CB 62.360 62.360 62.922 -0.562 RESID 20 (S): H 8.198 8.198 8.643 -0.445 RESID 21 (L): N 121.186 121.186 123.721 -2.535 RESID 21 (L): HA 3.911 3.911 4.047 -0.136 RESID 21 (L): C 175.905 175.905 178.207 -2.302 RESID 21 (L): CA 57.953 57.953 58.537 -0.584 RESID 21 (L): CB 41.609 41.609 42.082 -0.473 RESID 21 (L): H 7.970 7.970 8.621 -0.651 RESID 22 (Y): N 119.690 119.690 120.645 -0.955 RESID 22 (Y): HA 4.318 4.318 4.427 -0.109 RESID 22 (Y): C 175.453 175.453 177.926 -2.473 RESID 22 (Y): CA 62.240 62.240 60.150 2.090 RESID 22 (Y): CB 37.143 37.143 37.985 -0.842 RESID 22 (Y): H 7.473 7.473 9.296 -1.823 RESID 23 (D): N 118.291 118.291 118.540 -0.249 RESID 23 (D): HA 4.047 4.047 4.238 -0.191 RESID 23 (D): C 178.796 178.796 178.608 0.188 RESID 23 (D): CA 57.284 57.284 57.693 -0.409 RESID 23 (D): CB 39.883 39.883 40.817 -0.934 RESID 23 (D): H 8.249 8.249 7.989 0.260 RESID 24 (E): N 120.605 120.605 119.554 1.051 RESID 24 (E): HA 3.931 3.931 3.946 -0.015 RESID 24 (E): C 178.457 178.457 179.270 -0.813 RESID 24 (E): CA 58.561 58.561 59.576 -1.015 RESID 24 (E): CB 28.922 28.922 29.392 -0.470 RESID 24 (E): H 8.347 8.347 8.732 -0.385 RESID 25 (G): N 111.777 111.777 108.783 2.994 RESID 25 (G): C 173.906 173.906 176.553 -2.647 RESID 25 (G): CA 47.468 47.468 47.481 -0.013 RESID 25 (G): H 8.701 8.701 9.080 -0.379 RESID 26 (I): N 122.263 122.263 123.643 -1.380 RESID 26 (I): HA 3.757 3.757 3.772 -0.015 RESID 26 (I): C 178.116 178.116 178.451 -0.335 RESID 26 (I): CA 62.231 62.231 63.921 -1.690 RESID 26 (I): CB 35.688 35.688 36.865 -1.177 RESID 26 (I): H 8.717 8.717 8.787 -0.070 RESID 27 (A): N 122.092 122.092 122.199 -0.107 RESID 27 (A): HA 3.960 3.960 3.922 0.038 RESID 27 (A): C 178.428 178.428 179.428 -1.000 RESID 27 (A): CA 54.493 54.493 55.394 -0.901 RESID 27 (A): CB 18.050 18.050 18.249 -0.199 RESID 27 (A): H 7.672 7.672 8.627 -0.955 RESID 28 (T): N 115.031 115.031 113.083 1.948 RESID 28 (T): HA 3.734 3.734 4.209 -0.475 RESID 28 (T): C 174.403 174.403 176.371 -1.968 RESID 28 (T): CA 65.750 65.750 64.895 0.855 RESID 28 (T): CB 68.530 68.530 69.204 -0.674 RESID 28 (T): H 7.554 7.554 7.771 -0.217 RESID 29 (L): N 121.356 121.356 119.624 1.732 RESID 29 (L): HA 3.810 3.810 4.028 -0.218 RESID 29 (L): C 176.694 176.694 178.944 -2.250 RESID 29 (L): CA 56.494 56.494 56.495 -0.001 RESID 29 (L): CB 42.179 42.179 41.856 0.323 RESID 29 (L): H 7.580 7.580 8.600 -1.020 RESID 30 (G): CA 44.903 44.903 46.052 -1.149 RESID 31 (D): N 119.983 119.983 119.403 0.580 RESID 31 (D): HA 4.563 4.563 4.686 -0.123 RESID 31 (D): C 175.609 175.609 174.906 0.703 RESID 31 (D): CA 53.883 53.883 53.170 0.713 RESID 31 (D): CB 41.558 41.558 42.899 -1.341 RESID 31 (D): H 8.017 8.017 8.140 -0.123 RESID 32 (S): N 118.027 118.027 117.951 0.076 RESID 32 (S): HA 4.191 4.191 4.373 -0.182 RESID 32 (S): C 178.747 178.747 176.256 2.491 RESID 32 (S): CA 59.247 59.247 58.457 0.790 RESID 32 (S): CB 63.224 63.224 63.884 -0.660 RESID 32 (S): H 8.284 8.284 8.463 -0.179 RESID 33 (H): HA 4.345 4.345 4.113 0.232 RESID 33 (H): CA 57.029 57.029 59.019 -1.990 RESID 33 (H): CB 29.559 29.559 29.511 0.048 RESID 34 (H): N 117.885 117.885 116.228 1.657 RESID 34 (H): HA 4.484 4.484 4.706 -0.222 RESID 34 (H): CA 55.947 55.947 55.714 0.233 RESID 34 (H): CB 29.767 29.767 28.855 0.912 RESID 34 (H): H 7.896 7.896 7.768 0.128 RESID 35 (G): N 108.681 108.681 107.325 1.356 RESID 35 (G): C 172.466 172.466 174.445 -1.979 RESID 35 (G): CA 45.299 45.299 45.928 -0.629 RESID 35 (G): H 7.864 7.864 8.090 -0.226 RESID 36 (W): N 120.973 120.973 119.497 1.476 RESID 36 (W): HA 4.494 4.494 4.737 -0.243 RESID 36 (W): C 174.594 174.594 176.701 -2.107 RESID 36 (W): CA 57.866 57.866 56.142 1.724 RESID 36 (W): CB 29.587 29.587 30.257 -0.670 RESID 36 (W): H 7.809 7.809 7.821 -0.012 RESID 37 (V): N 122.778 122.778 115.942 6.836 RESID 37 (V): HA 3.787 3.787 4.080 -0.293 RESID 37 (V): C 173.396 173.396 175.227 -1.831 RESID 37 (V): CA 61.284 61.284 62.024 -0.740 RESID 37 (V): CB 33.534 33.534 32.341 1.193 RESID 37 (V): H 7.712 7.712 8.295 -0.583 RESID 38 (N): N 121.869 121.869 121.194 0.675 RESID 38 (N): HA 4.235 4.235 4.822 -0.588 RESID 38 (N): C 172.186 172.186 174.029 -1.843 RESID 38 (N): CA 54.070 54.070 52.988 1.082 RESID 38 (N): CB 40.629 40.629 39.643 0.986 RESID 38 (N): H 7.768 7.768 8.778 -1.010 RESID 39 (D): N 123.332 123.332 126.754 -3.422 RESID 39 (D): HA 4.859 4.859 4.726 0.133 RESID 39 (D): C 173.301 173.301 176.543 -3.242 RESID 39 (D): CA 49.860 49.860 51.763 -1.903 RESID 39 (D): CB 41.708 41.708 42.480 -0.772 RESID 39 (D): H 8.300 8.300 8.262 0.038 RESID 40 (P): HA 4.156 4.156 4.326 -0.170 RESID 40 (P): CA 63.934 63.934 64.448 -0.514 RESID 40 (P): CB 32.892 32.892 32.019 0.873 RESID 41 (T): N 107.824 107.824 105.049 2.775 RESID 41 (T): HA 4.191 4.191 4.229 -0.038 RESID 41 (T): C 173.405 173.405 174.790 -1.385 RESID 41 (T): CA 61.283 61.283 61.622 -0.339 RESID 41 (T): CB 69.351 69.351 69.256 0.095 RESID 41 (T): H 7.923 7.923 7.476 0.447 RESID 42 (S): N 118.745 118.745 118.458 0.287 RESID 42 (S): HA 4.187 4.187 4.211 -0.024 RESID 42 (S): C 172.750 172.750 175.597 -2.847 RESID 42 (S): CA 58.320 58.320 58.264 0.056 RESID 42 (S): CB 64.569 64.569 63.938 0.631 RESID 42 (S): H 7.705 7.705 7.547 0.158 RESID 43 (A): N 124.591 124.591 129.048 -4.457 RESID 43 (A): HA 3.960 3.960 3.965 -0.005 RESID 43 (A): C 178.795 178.795 179.538 -0.743 RESID 43 (A): CA 55.136 55.136 55.330 -0.194 RESID 43 (A): CB 18.144 18.144 18.021 0.123 RESID 43 (A): H 8.540 8.540 8.817 -0.277 RESID 44 (V): N 115.734 115.734 119.157 -3.423 RESID 44 (V): HA 3.719 3.719 3.555 0.164 RESID 44 (V): C 176.057 176.057 177.078 -1.021 RESID 44 (V): CA 64.702 64.702 66.142 -1.440 RESID 44 (V): CB 31.735 31.735 31.531 0.204 RESID 44 (V): H 7.836 7.836 8.180 -0.344 RESID 45 (N): N 123.038 123.038 118.022 5.016 RESID 45 (N): HA 4.044 4.044 3.972 0.072 RESID 45 (N): C 176.022 176.022 177.800 -1.778 RESID 45 (N): CA 56.835 56.835 56.066 0.769 RESID 45 (N): CB 37.721 37.721 38.142 -0.421 RESID 45 (N): H 7.709 7.709 7.514 0.195 RESID 46 (L): N 122.005 122.005 120.500 1.505 RESID 46 (L): HA 3.926 3.926 3.897 0.029 RESID 46 (L): C 178.192 178.192 178.988 -0.796 RESID 46 (L): CA 58.043 58.043 58.191 -0.148 RESID 46 (L): CB 40.830 40.830 41.576 -0.746 RESID 46 (L): H 8.239 8.239 8.196 0.043 RESID 47 (Q): N 119.394 119.394 119.514 -0.120 RESID 47 (Q): HA 3.971 3.971 3.885 0.086 RESID 47 (Q): C 177.762 177.762 178.689 -0.927 RESID 47 (Q): CA 58.691 58.691 59.515 -0.824 RESID 47 (Q): CB 28.127 28.127 28.624 -0.497 RESID 47 (Q): H 7.825 7.825 8.334 -0.509 RESID 48 (L): N 122.808 122.808 119.257 3.551 RESID 48 (L): HA 3.743 3.743 3.807 -0.064 RESID 48 (L): C 177.366 177.366 178.639 -1.273 RESID 48 (L): CA 58.274 58.274 58.802 -0.528 RESID 48 (L): CB 41.459 41.459 41.043 0.416 RESID 48 (L): H 7.625 7.625 8.624 -0.999 RESID 49 (N): N 117.784 117.784 118.540 -0.756 RESID 49 (N): HA 4.286 4.286 4.390 -0.104 RESID 49 (N): C 176.893 176.893 177.355 -0.462 RESID 49 (N): CA 56.136 56.136 57.502 -1.366 RESID 49 (N): CB 37.610 37.610 38.393 -0.783 RESID 49 (N): H 7.797 7.797 8.257 -0.460 RESID 50 (D): N 120.887 120.887 121.336 -0.449 RESID 50 (D): HA 4.304 4.304 4.429 -0.125 RESID 50 (D): C 177.452 177.452 178.488 -1.036 RESID 50 (D): CA 57.387 57.387 57.494 -0.107 RESID 50 (D): CB 40.590 40.590 41.017 -0.427 RESID 50 (D): H 7.868 7.868 8.537 -0.669 RESID 51 (L): N 123.117 123.117 120.868 2.249 RESID 51 (L): HA 4.158 4.158 3.752 0.406 RESID 51 (L): C 177.345 177.345 179.231 -1.886 RESID 51 (L): CA 57.964 57.964 59.099 -1.135 RESID 51 (L): CB 41.001 41.001 41.984 -0.983 RESID 51 (L): H 7.627 7.627 8.279 -0.652 RESID 52 (I): N 120.007 120.007 118.705 1.302 RESID 52 (I): HA 3.367 3.367 3.556 -0.189 RESID 52 (I): C 176.246 176.246 178.135 -1.889 RESID 52 (I): CA 67.020 67.020 65.964 1.056 RESID 52 (I): CB 38.182 38.182 37.636 0.546 RESID 52 (I): H 8.309 8.309 8.789 -0.480 RESID 53 (E): N 117.619 117.619 118.413 -0.794 RESID 53 (E): HA 3.931 3.931 3.976 -0.045 RESID 53 (E): C 178.193 178.193 179.007 -0.814 RESID 53 (E): CA 59.453 59.453 59.690 -0.237 RESID 53 (E): CB 29.348 29.348 29.509 -0.161 RESID 53 (E): H 7.965 7.965 7.904 0.061 RESID 54 (H): N 120.335 120.335 120.426 -0.091 RESID 54 (H): HA 4.312 4.312 4.252 0.060 RESID 54 (H): C 177.331 177.331 177.976 -0.645 RESID 54 (H): CA 59.562 59.562 59.927 -0.365 RESID 54 (H): CB 30.197 30.197 29.948 0.249 RESID 54 (H): H 8.117 8.117 8.890 -0.773 RESID 55 (I): N 120.694 120.694 119.211 1.483 RESID 55 (I): HA 3.439 3.439 3.910 -0.471 RESID 55 (I): C 176.281 176.281 177.885 -1.604 RESID 55 (I): CA 65.951 65.951 65.441 0.510 RESID 55 (I): CB 37.029 37.029 38.067 -1.038 RESID 55 (I): H 8.655 8.655 8.741 -0.086 RESID 56 (A): N 123.896 123.896 124.442 -0.546 RESID 56 (A): HA 3.761 3.761 3.889 -0.128 RESID 56 (A): C 179.581 179.581 179.587 -0.006 RESID 56 (A): CA 55.612 55.612 55.678 -0.066 RESID 56 (A): CB 17.649 17.649 17.965 -0.316 RESID 56 (A): H 9.063 9.063 8.673 0.390 RESID 57 (S): N 114.014 114.014 114.806 -0.792 RESID 57 (S): HA 4.165 4.165 4.190 -0.025 RESID 57 (S): C 175.540 175.540 176.726 -1.186 RESID 57 (S): CA 61.491 61.491 61.447 0.044 RESID 57 (S): CB 62.640 62.640 63.173 -0.533 RESID 57 (S): H 7.918 7.918 8.626 -0.708 RESID 58 (F): N 125.013 125.013 124.094 0.919 RESID 58 (F): HA 4.018 4.018 4.395 -0.377 RESID 58 (F): C 177.343 177.343 177.772 -0.429 RESID 58 (F): CA 61.676 61.676 60.344 1.332 RESID 58 (F): CB 39.184 39.184 38.948 0.236 RESID 58 (F): H 8.024 8.024 7.632 0.392 RESID 59 (V): N 120.373 120.373 120.689 -0.316 RESID 59 (V): HA 3.657 3.657 3.275 0.382 RESID 59 (V): C 175.403 175.403 177.818 -2.415 RESID 59 (V): CA 66.102 66.102 67.082 -0.980 RESID 59 (V): CB 31.438 31.438 31.498 -0.060 RESID 59 (V): H 9.263 9.263 8.814 0.449 RESID 60 (M): N 120.360 120.360 117.557 2.803 RESID 60 (M): HA 4.002 4.002 3.945 0.057 RESID 60 (M): C 177.417 177.417 178.306 -0.889 RESID 60 (M): CA 59.396 59.396 59.650 -0.254 RESID 60 (M): CB 31.986 31.986 32.339 -0.353 RESID 60 (M): H 7.826 7.826 8.357 -0.531 RESID 61 (S): N 113.289 113.289 114.612 -1.323 RESID 61 (S): HA 4.035 4.035 4.132 -0.097 RESID 61 (S): CA 61.619 61.619 60.906 0.713 RESID 61 (S): CB 62.600 62.600 62.536 0.064 RESID 61 (S): H 7.230 7.230 7.640 -0.410 RESID 62 (F): N 126.395 126.395 123.917 2.478 RESID 62 (F): HA 3.641 3.641 3.853 -0.212 RESID 62 (F): CA 61.944 61.944 61.875 0.069 RESID 62 (F): CB 40.462 40.462 38.929 1.533 RESID 62 (F): H 8.681 8.681 8.317 0.364 RESID 63 (K): N 116.676 116.676 116.544 0.132 RESID 63 (K): HA 4.032 4.032 4.214 -0.182 RESID 63 (K): C 177.262 177.262 178.029 -0.767 RESID 63 (K): CA 58.688 58.688 58.498 0.190 RESID 63 (K): CB 32.849 32.849 31.702 1.147 RESID 63 (K): H 8.585 8.585 8.071 0.514 RESID 64 (I): N 117.020 117.020 118.630 -1.610 RESID 64 (I): HA 3.523 3.523 3.764 -0.241 RESID 64 (I): C 176.151 176.151 177.537 -1.386 RESID 64 (I): CA 62.993 62.993 63.687 -0.694 RESID 64 (I): CB 38.177 38.177 37.776 0.400 RESID 64 (I): H 6.751 6.751 7.890 -1.139 RESID 65 (K): N 120.165 120.165 118.663 1.502 RESID 65 (K): HA 3.439 3.439 3.827 -0.388 RESID 65 (K): C 175.133 175.133 176.452 -1.319 RESID 65 (K): CA 58.955 58.955 58.102 0.853 RESID 65 (K): CB 32.957 32.957 32.316 0.641 RESID 65 (K): H 7.058 7.058 7.415 -0.357 RESID 66 (Y): N 115.421 115.421 114.890 0.531 RESID 66 (Y): HA 4.888 4.888 4.922 -0.034 RESID 66 (Y): C 173.061 173.061 174.008 -0.947 RESID 66 (Y): CA 54.529 54.529 54.133 0.396 RESID 66 (Y): CB 36.669 36.669 37.152 -0.483 RESID 66 (Y): H 7.784 7.784 7.472 0.312 RESID 67 (P): HA 4.357 4.357 4.278 0.079 RESID 67 (P): CA 64.510 64.510 64.684 -0.174 RESID 67 (P): CB 31.905 31.905 32.045 -0.140 RESID 68 (D): N 117.110 117.110 117.091 0.019 RESID 68 (D): HA 4.727 4.727 4.439 0.288 RESID 68 (D): C 175.024 175.024 176.565 -1.541 RESID 68 (D): CA 54.743 54.743 56.002 -1.259 RESID 68 (D): CB 40.494 40.494 40.407 0.087 RESID 68 (D): H 8.548 8.548 8.389 0.159 RESID 69 (D): N 122.994 122.994 118.438 4.556 RESID 69 (D): HA 4.991 4.991 4.293 0.698 RESID 69 (D): C 174.782 174.782 177.219 -2.437 RESID 69 (D): CA 54.315 54.315 53.422 0.893 RESID 69 (D): CB 40.163 40.163 40.113 0.050 RESID 69 (D): H 7.545 7.545 7.872 -0.327 RESID 70 (G): N 107.712 107.712 109.024 -1.312 RESID 70 (G): C 173.987 173.987 175.598 -1.611 RESID 70 (G): CA 47.332 47.332 47.637 -0.305 RESID 70 (G): H 7.879 7.879 7.805 0.074 RESID 71 (D): N 119.785 119.785 120.333 -0.548 RESID 71 (D): HA 4.195 4.195 4.468 -0.273 RESID 71 (D): C 177.114 177.114 177.648 -0.534 RESID 71 (D): CA 57.052 57.052 55.984 1.068 RESID 71 (D): CB 39.345 39.345 40.515 -1.170 RESID 71 (D): H 8.447 8.447 7.808 0.639 RESID 72 (L): N 119.776 119.776 120.759 -0.983 RESID 72 (L): HA 3.867 3.867 3.752 0.115 RESID 72 (L): C 176.531 176.531 178.295 -1.764 RESID 72 (L): CA 57.452 57.452 57.497 -0.045 RESID 72 (L): CB 41.735 41.735 41.558 0.177 RESID 72 (L): H 7.562 7.562 7.463 0.099 RESID 73 (S): N 113.964 113.964 114.561 -0.597 RESID 73 (S): HA 3.605 3.605 3.977 -0.372 RESID 73 (S): C 174.610 174.610 176.595 -1.985 RESID 73 (S): CA 62.161 62.161 62.092 0.069 RESID 73 (S): CB 62.158 62.158 62.629 -0.471 RESID 73 (S): H 8.050 8.050 8.661 -0.611 RESID 74 (E): N 119.742 119.742 123.827 -4.085 RESID 74 (E): HA 4.071 4.071 3.966 0.105 RESID 74 (E): C 178.089 178.089 179.068 -0.979 RESID 74 (E): CA 59.102 59.102 59.442 -0.340 RESID 74 (E): CB 29.213 29.213 29.516 -0.303 RESID 74 (E): H 8.623 8.623 7.536 1.087 RESID 75 (L): N 122.325 122.325 120.179 2.146 RESID 75 (L): HA 4.243 4.243 4.086 0.157 RESID 75 (L): C 177.962 177.962 178.919 -0.957 RESID 75 (L): CA 57.380 57.380 57.767 -0.388 RESID 75 (L): CB 41.404 41.404 41.498 -0.094 RESID 75 (L): H 7.255 7.255 8.478 -1.223 RESID 76 (V): N 119.514 119.514 121.166 -1.652 RESID 76 (V): HA 3.587 3.587 3.589 -0.002 RESID 76 (V): C 176.909 176.909 178.266 -1.357 RESID 76 (V): CA 67.260 67.260 67.770 -0.510 RESID 76 (V): CB 30.943 30.943 31.546 -0.603 RESID 76 (V): H 8.235 8.235 8.788 -0.553 RESID 77 (E): N 118.692 118.692 119.827 -1.135 RESID 77 (E): HA 3.739 3.739 3.898 -0.159 RESID 77 (E): C 177.692 177.692 179.136 -1.444 RESID 77 (E): CA 61.007 61.007 60.145 0.862 RESID 77 (E): CB 29.157 29.157 29.262 -0.105 RESID 77 (E): H 8.204 8.204 9.004 -0.800 RESID 78 (E): N 121.945 121.945 120.508 1.437 RESID 78 (E): HA 4.028 4.028 4.027 0.001 RESID 78 (E): C 176.559 176.559 178.939 -2.380 RESID 78 (E): CA 59.574 59.574 59.877 -0.303 RESID 78 (E): CB 29.885 29.885 29.730 0.155 RESID 78 (E): H 8.058 8.058 8.585 -0.527 RESID 79 (Y): N 119.945 119.945 121.095 -1.150 RESID 79 (Y): HA 4.400 4.400 4.206 0.194 RESID 79 (Y): C 178.365 178.365 178.197 0.168 RESID 79 (Y): CA 60.101 60.101 61.213 -1.112 RESID 79 (Y): CB 38.638 38.638 38.315 0.323 RESID 79 (Y): H 8.347 8.347 8.724 -0.377 RESID 80 (L): N 123.586 123.586 118.948 4.638 RESID 80 (L): HA 3.649 3.649 3.861 -0.212 RESID 80 (L): C 177.594 177.594 179.330 -1.736 RESID 80 (L): CA 58.679 58.679 58.262 0.417 RESID 80 (L): CB 40.642 40.642 41.028 -0.386 RESID 80 (L): H 9.113 9.113 8.866 0.247 RESID 81 (D): N 121.522 121.522 119.723 1.799 RESID 81 (D): HA 4.406 4.406 4.379 0.027 RESID 81 (D): C 178.021 178.021 178.481 -0.460 RESID 81 (D): CA 57.689 57.689 58.159 -0.470 RESID 81 (D): CB 40.642 40.642 40.738 -0.096 RESID 81 (D): H 8.228 8.228 8.811 -0.583 RESID 82 (D): N 120.931 120.931 120.365 0.566 RESID 82 (D): HA 4.422 4.422 4.435 -0.013 RESID 82 (D): C 178.342 178.342 178.908 -0.566 RESID 82 (D): CA 57.907 57.907 58.185 -0.278 RESID 82 (D): CB 40.833 40.833 40.941 -0.108 RESID 82 (D): H 9.139 9.139 8.855 0.284 RESID 83 (T): N 118.686 118.686 118.016 0.670 RESID 83 (T): HA 3.415 3.415 3.412 0.003 RESID 83 (T): C 173.663 173.663 176.352 -2.689 RESID 83 (T): CA 67.258 67.258 66.980 0.278 RESID 83 (T): CB 68.017 68.017 69.100 -1.083 RESID 83 (T): H 8.394 8.394 8.760 -0.366 RESID 84 (Y): N 122.004 122.004 122.750 -0.746 RESID 84 (Y): HA 3.743 3.743 4.090 -0.347 RESID 84 (Y): C 177.983 177.983 177.750 0.233 RESID 84 (Y): CA 62.107 62.107 62.278 -0.171 RESID 84 (Y): CB 38.451 38.451 38.487 -0.036 RESID 84 (Y): H 8.561 8.561 8.835 -0.274 RESID 85 (T): N 116.249 116.249 115.953 0.296 RESID 85 (T): HA 3.409 3.409 3.882 -0.473 RESID 85 (T): C 174.628 174.628 176.556 -1.928 RESID 85 (T): CA 66.483 66.483 66.779 -0.296 RESID 85 (T): CB 68.604 68.604 68.597 0.006 RESID 85 (T): H 8.749 8.749 8.824 -0.075 RESID 86 (L): N 121.835 121.835 122.418 -0.583 RESID 86 (L): HA 3.555 3.555 3.888 -0.333 RESID 86 (L): C 176.057 176.057 179.542 -3.485 RESID 86 (L): CA 58.006 58.006 57.215 0.791 RESID 86 (L): CB 41.773 41.773 40.506 1.267 RESID 86 (L): H 7.257 7.257 8.287 -1.030 RESID 87 (F): N 111.264 111.264 117.117 -5.853 RESID 87 (F): HA 3.977 3.977 4.010 -0.033 RESID 87 (F): C 174.687 174.687 178.100 -3.413 RESID 87 (F): CA 60.740 60.740 60.681 0.059 RESID 87 (F): CB 38.431 38.431 37.669 0.762 RESID 87 (F): H 7.168 7.168 8.100 -0.932 RESID 88 (S): N 112.848 112.848 113.544 -0.696 RESID 88 (S): HA 4.207 4.207 4.051 0.156 RESID 88 (S): C 172.760 172.760 174.595 -1.835 RESID 88 (S): CA 58.725 58.725 60.392 -1.667 RESID 88 (S): CB 63.342 63.342 63.228 0.114 RESID 88 (S): H 7.290 7.290 8.182 -0.892 RESID 89 (S): N 116.554 116.554 118.394 -1.840 RESID 89 (S): HA 4.347 4.347 4.460 -0.113 RESID 89 (S): C 172.251 172.251 174.079 -1.828 RESID 89 (S): CA 57.597 57.597 57.710 -0.113 RESID 89 (S): CB 64.426 64.426 63.068 1.358 RESID 89 (S): H 7.064 7.064 7.660 -0.596 RESID 90 (Y): N 122.348 122.348 125.709 -3.361 RESID 90 (Y): HA 4.343 4.343 4.338 0.005 RESID 90 (Y): C 175.043 175.043 177.208 -2.165 RESID 90 (Y): CA 58.972 58.972 61.587 -2.615 RESID 90 (Y): CB 37.626 37.626 38.478 -0.852 RESID 90 (Y): H 8.446 8.446 8.279 0.167 RESID 91 (G): N 111.349 111.349 104.229 7.120 RESID 91 (G): C 170.874 170.874 173.813 -2.939 RESID 91 (G): CA 44.734 44.734 44.113 0.621 RESID 91 (G): H 7.820 7.820 8.049 -0.229 RESID 92 (I): N 121.703 121.703 123.288 -1.585 RESID 92 (I): HA 3.878 3.878 3.847 0.031 RESID 92 (I): C 173.956 173.956 175.310 -1.354 RESID 92 (I): CA 60.127 60.127 60.924 -0.797 RESID 92 (I): CB 38.442 38.442 37.800 0.643 RESID 92 (I): H 8.032 8.032 8.222 -0.190 RESID 93 (N): N 125.791 125.791 124.377 1.414 RESID 93 (N): HA 4.914 4.914 4.930 -0.016 RESID 93 (N): C 173.468 173.468 175.628 -2.160 RESID 93 (N): CA 51.442 51.442 51.921 -0.479 RESID 93 (N): CB 40.147 40.147 40.456 -0.309 RESID 93 (N): H 8.423 8.423 8.305 0.118 RESID 94 (D): N 122.019 122.019 124.867 -2.848 RESID 94 (D): HA 4.491 4.491 4.457 0.034 RESID 94 (D): CA 59.118 59.118 58.252 0.866 RESID 94 (D): CB 39.288 39.288 38.281 1.007 RESID 94 (D): H 8.710 8.710 9.053 -0.343 RESID 95 (P): HA 4.154 4.154 4.282 -0.128 RESID 95 (P): CA 66.554 66.554 65.836 0.718 RESID 95 (P): CB 30.749 30.749 31.357 -0.608 RESID 96 (E): N 117.965 117.965 117.694 0.271 RESID 96 (E): HA 3.861 3.861 4.177 -0.316 RESID 96 (E): C 177.730 177.730 178.940 -1.210 RESID 96 (E): CA 59.882 59.882 59.328 0.554 RESID 96 (E): CB 28.838 28.838 28.952 -0.114 RESID 96 (E): H 7.954 7.954 8.371 -0.417 RESID 97 (L): N 124.427 124.427 121.905 2.522 RESID 97 (L): HA 4.109 4.109 4.002 0.107 RESID 97 (L): C 177.211 177.211 178.975 -1.764 RESID 97 (L): CA 58.051 58.051 58.567 -0.516 RESID 97 (L): CB 41.771 41.771 41.844 -0.073 RESID 97 (L): H 7.825 7.825 8.673 -0.848 RESID 98 (Q): N 117.195 117.195 117.526 -0.331 RESID 98 (Q): HA 3.990 3.990 4.093 -0.103 RESID 98 (Q): C 177.762 177.762 178.890 -1.128 RESID 98 (Q): CA 58.623 58.623 58.511 0.112 RESID 98 (Q): CB 28.001 28.001 27.619 0.382 RESID 98 (Q): H 8.481 8.481 8.978 -0.497 RESID 99 (R): N 119.687 119.687 121.112 -1.425 RESID 99 (R): HA 3.922 3.922 4.102 -0.180 RESID 99 (R): C 176.055 176.055 178.520 -2.465 RESID 99 (R): CA 59.613 59.613 59.056 0.557 RESID 99 (R): CB 30.322 30.322 29.873 0.449 RESID 99 (R): H 7.836 7.836 7.710 0.126 RESID 100 (W): N 119.762 119.762 122.158 -2.396 RESID 100 (W): HA 4.229 4.229 4.441 -0.212 RESID 100 (W): C 176.004 176.004 178.608 -2.604 RESID 100 (W): CA 62.005 62.005 62.359 -0.354 RESID 100 (W): CB 28.948 28.948 29.143 -0.195 RESID 100 (W): H 7.731 7.731 9.088 -1.357 RESID 101 (Q): N 115.464 115.464 117.454 -1.990 RESID 101 (Q): HA 3.485 3.485 3.840 -0.355 RESID 101 (Q): C 177.498 177.498 178.735 -1.237 RESID 101 (Q): CA 59.164 59.164 59.761 -0.597 RESID 101 (Q): CB 28.082 28.082 28.217 -0.135 RESID 101 (Q): H 8.277 8.277 8.918 -0.641 RESID 102 (K): N 119.856 119.856 119.950 -0.094 RESID 102 (K): HA 3.912 3.912 3.941 -0.029 RESID 102 (K): C 178.364 178.364 179.213 -0.849 RESID 102 (K): CA 59.179 59.179 59.798 -0.619 RESID 102 (K): CB 31.825 31.825 32.254 -0.429 RESID 102 (K): H 8.047 8.047 8.665 -0.618 RESID 103 (T): N 121.217 121.217 115.973 5.244 RESID 103 (T): HA 3.658 3.658 3.950 -0.292 RESID 103 (T): C 174.266 174.266 176.241 -1.975 RESID 103 (T): CA 66.206 66.206 67.274 -1.068 RESID 103 (T): CB 67.515 67.515 68.524 -1.009 RESID 103 (T): H 8.816 8.816 8.566 0.250 RESID 104 (K): N 122.265 122.265 121.315 0.950 RESID 104 (K): HA 3.051 3.051 3.273 -0.222 RESID 104 (K): C 176.952 176.952 178.626 -1.674 RESID 104 (K): CA 60.520 60.520 58.823 1.697 RESID 104 (K): CB 30.340 30.340 30.808 -0.468 RESID 104 (K): H 8.258 8.258 8.102 0.156 RESID 105 (E): N 118.912 118.912 119.713 -0.801 RESID 105 (E): HA 3.598 3.598 3.827 -0.229 RESID 105 (E): C 178.038 178.038 179.175 -1.137 RESID 105 (E): CA 59.518 59.518 59.497 0.021 RESID 105 (E): CB 29.032 29.032 29.105 -0.073 RESID 105 (E): H 7.963 7.963 8.233 -0.270 RESID 106 (R): N 120.201 120.201 118.815 1.386 RESID 106 (R): HA 3.696 3.696 3.957 -0.261 RESID 106 (R): C 177.744 177.744 178.811 -1.067 RESID 106 (R): CA 59.994 59.994 58.991 1.003 RESID 106 (R): CB 30.788 30.788 30.050 0.738 RESID 106 (R): H 7.940 7.940 7.920 0.020 RESID 107 (L): N 120.982 120.982 120.898 0.084 RESID 107 (L): HA 3.745 3.745 3.800 -0.055 RESID 107 (L): C 176.173 176.173 178.634 -2.461 RESID 107 (L): CA 57.437 57.437 57.976 -0.539 RESID 107 (L): CB 40.869 40.869 41.359 -0.490 RESID 107 (L): H 8.242 8.242 8.170 0.072 RESID 108 (F): N 117.793 117.793 116.942 0.851 RESID 108 (F): HA 4.002 4.002 4.238 -0.236 RESID 108 (F): C 177.654 177.654 177.846 -0.192 RESID 108 (F): CA 61.189 61.189 61.846 -0.657 RESID 108 (F): CB 36.785 36.785 38.375 -1.590 RESID 108 (F): H 8.772 8.772 8.842 -0.070 RESID 109 (R): N 121.726 121.726 119.222 2.504 RESID 109 (R): HA 4.006 4.006 4.082 -0.076 RESID 109 (R): C 177.785 177.785 178.629 -0.844 RESID 109 (R): CA 59.342 59.342 57.969 1.373 RESID 109 (R): CB 29.798 29.798 29.605 0.193 RESID 109 (R): H 7.865 7.865 7.864 0.001 RESID 110 (L): N 121.486 121.486 120.793 0.693 RESID 110 (L): HA 4.094 4.094 3.948 0.146 RESID 110 (L): C 178.537 178.537 179.174 -0.637 RESID 110 (L): CA 57.841 57.841 58.456 -0.615 RESID 110 (L): CB 40.821 40.821 41.693 -0.872 RESID 110 (L): H 7.338 7.338 8.191 -0.853 RESID 111 (F): N 115.883 115.883 116.346 -0.463 RESID 111 (F): HA 4.316 4.316 4.202 0.114 RESID 111 (F): C 175.369 175.369 177.468 -2.099 RESID 111 (F): CA 59.079 59.079 60.040 -0.961 RESID 111 (F): CB 38.511 38.511 38.031 0.480 RESID 111 (F): H 7.584 7.584 8.583 -0.999 RESID 112 (S): N 111.693 111.693 112.830 -1.137 RESID 112 (S): HA 4.329 4.329 4.412 -0.083 RESID 112 (S): C 173.353 173.353 175.535 -2.182 RESID 112 (S): CA 59.050 59.050 60.158 -1.108 RESID 112 (S): CB 63.841 63.841 64.102 -0.261 RESID 112 (S): H 7.554 7.554 7.884 -0.330 RESID 113 (G): N 109.665 109.665 108.372 1.293 RESID 113 (G): C 173.407 173.407 174.727 -1.320 RESID 113 (G): CA 45.374 45.374 44.713 0.661 RESID 113 (G): H 7.781 7.781 7.849 -0.068 RESID 114 (E): N 121.028 121.028 120.786 0.242 RESID 114 (E): HA 4.002 4.002 3.922 0.080 RESID 114 (E): C 175.971 175.971 177.619 -1.648 RESID 114 (E): CA 58.310 58.310 59.021 -0.711 RESID 114 (E): CB 30.164 30.164 29.552 0.612 RESID 114 (E): H 8.414 8.414 8.096 0.318 RESID 115 (Y): N 118.828 118.828 115.527 3.301 RESID 115 (Y): HA 4.312 4.312 4.636 -0.324 RESID 115 (Y): C 175.248 175.248 178.345 -3.097 RESID 115 (Y): CA 59.734 59.734 59.172 0.562 RESID 115 (Y): CB 38.371 38.371 38.676 -0.305 RESID 115 (Y): H 7.939 7.939 7.439 0.500 RESID 116 (I): N 120.412 120.412 120.688 -0.276 RESID 116 (I): HA 3.743 3.743 3.567 0.176 RESID 116 (I): C 175.591 175.591 177.978 -2.387 RESID 116 (I): CA 62.136 62.136 64.538 -2.402 RESID 116 (I): CB 37.227 37.227 36.192 1.035 RESID 116 (I): H 7.892 7.892 7.450 0.442 RESID 117 (S): N 117.142 117.142 113.008 4.134 RESID 117 (S): HA 4.141 4.141 4.133 0.008 RESID 117 (S): C 174.795 174.795 176.483 -1.688 RESID 117 (S): CA 60.437 60.437 61.848 -1.411 RESID 117 (S): CB 62.987 62.987 62.493 0.494 RESID 117 (S): H 8.127 8.127 8.694 -0.567 RESID 118 (T): N 115.779 115.779 115.917 -0.138 RESID 118 (T): HA 3.987 3.987 4.193 -0.206 RESID 118 (T): C 174.025 174.025 176.912 -2.887 RESID 118 (T): CA 64.026 64.026 64.431 -0.405 RESID 118 (T): CB 68.953 68.953 68.798 0.155 RESID 118 (T): H 7.872 7.872 7.276 0.596 RESID 119 (L): N 122.845 122.845 123.427 -0.582 RESID 119 (L): HA 4.048 4.048 3.996 0.052 RESID 119 (L): C 176.246 176.246 177.188 -0.942 RESID 119 (L): CA 56.081 56.081 57.334 -1.253 RESID 119 (L): CB 42.205 42.205 42.649 -0.444 RESID 119 (L): H 7.679 7.679 8.113 -0.434 RESID 120 (M): N 117.447 117.447 113.702 3.745 RESID 120 (M): HA 4.243 4.243 4.707 -0.464 RESID 120 (M): C 174.594 174.594 176.041 -1.447 RESID 120 (M): CA 55.470 55.470 54.192 1.278 RESID 120 (M): CB 32.606 32.606 31.888 0.718 RESID 120 (M): H 7.812 7.812 8.208 -0.396 RESID 121 (K): N 121.578 121.578 123.082 -1.504 RESID 121 (K): HA 4.235 4.235 4.209 0.026 RESID 121 (K): C 174.539 174.539 177.104 -2.565 RESID 121 (K): CA 56.481 56.481 58.651 -2.171 RESID 121 (K): CB 32.966 32.966 32.287 0.679 RESID 121 (K): H 7.790 7.790 8.175 -0.385 N HA C CA CB H RESID 3 (E): 1.694 -0.202 -1.080 0.485 0.126 0.179 RESID 4 (Y): 3.479 -0.389 0.031 0.612 -0.147 0.121 RESID 5 (S): 3.331 0.173 -0.469 -1.731 0.746 -1.473 RESID 6 (P): ----- 0.098 ----- 0.166 1.143 ----- RESID 8 (R): ----- -0.284 ----- -0.114 0.267 ----- RESID 9 (H): -1.864 -0.135 -1.294 -1.117 0.462 -0.996 RESID 10 (D): 1.052 -0.204 -1.886 -0.825 -0.320 -0.092 RESID 11 (V): -0.885 -0.661 -2.350 -0.240 -0.004 0.799 RESID 12 (A): -0.546 0.027 0.159 -0.353 -0.696 -0.687 RESID 13 (Q): 0.977 -0.222 -2.097 -0.623 -0.716 -0.842 RESID 14 (L): -1.345 -0.496 -1.409 0.250 0.724 -0.953 RESID 15 (K): 1.093 0.679 -2.267 0.865 0.605 0.323 RESID 16 (F): 0.424 0.020 -0.606 -0.405 0.484 -0.521 RESID 17 (L): 1.252 -0.346 -1.100 -0.677 1.107 -0.403 RESID 18 (C): -2.143 0.134 -0.291 1.867 1.413 -0.110 RESID 19 (E): 3.435 -0.383 -2.966 -0.101 -0.036 0.048 RESID 20 (S): 0.576 -0.259 -1.861 0.127 -0.562 -0.445 RESID 21 (L): -2.535 -0.136 -2.302 -0.584 -0.473 -0.651 RESID 22 (Y): -0.955 -0.109 -2.473 2.090 -0.842 -1.823 RESID 23 (D): -0.249 -0.191 0.188 -0.409 -0.934 0.260 RESID 24 (E): 1.051 -0.015 -0.813 -1.015 -0.470 -0.385 RESID 25 (G): 2.994 ----- -2.647 -0.013 ----- -0.379 RESID 26 (I): -1.380 -0.015 -0.335 -1.690 -1.177 -0.070 RESID 27 (A): -0.107 0.038 -1.000 -0.901 -0.199 -0.955 RESID 28 (T): 1.948 -0.475 -1.968 0.855 -0.674 -0.217 RESID 29 (L): 1.732 -0.218 -2.250 -0.001 0.323 -1.020 RESID 30 (G): ----- ----- ----- -1.149 ----- ----- RESID 31 (D): 0.580 -0.123 0.703 0.713 -1.341 -0.123 RESID 32 (S): 0.076 -0.182 2.491 0.790 -0.660 -0.179 RESID 33 (H): ----- 0.232 ----- -1.990 0.048 ----- RESID 34 (H): 1.657 -0.222 ----- 0.233 0.912 0.128 RESID 35 (G): 1.356 ----- -1.979 -0.629 ----- -0.226 RESID 36 (W): 1.476 -0.243 -2.107 1.724 -0.670 -0.012 RESID 37 (V): 6.836 -0.293 -1.831 -0.740 1.193 -0.583 RESID 38 (N): 0.675 -0.588 -1.843 1.082 0.986 -1.010 RESID 39 (D): -3.422 0.133 -3.242 -1.903 -0.772 0.038 RESID 40 (P): ----- -0.170 ----- -0.514 0.873 ----- RESID 41 (T): 2.775 -0.038 -1.385 -0.339 0.095 0.447 RESID 42 (S): 0.287 -0.024 -2.847 0.056 0.631 0.158 RESID 43 (A): -4.457 -0.005 -0.743 -0.194 0.123 -0.277 RESID 44 (V): -3.423 0.164 -1.021 -1.440 0.204 -0.344 RESID 45 (N): 5.016 0.072 -1.778 0.769 -0.421 0.195 RESID 46 (L): 1.505 0.029 -0.796 -0.148 -0.746 0.043 RESID 47 (Q): -0.120 0.086 -0.927 -0.824 -0.497 -0.509 RESID 48 (L): 3.551 -0.064 -1.273 -0.528 0.416 -0.999 RESID 49 (N): -0.756 -0.104 -0.462 -1.366 -0.783 -0.460 RESID 50 (D): -0.449 -0.125 -1.036 -0.107 -0.427 -0.669 RESID 51 (L): 2.249 0.406 -1.886 -1.135 -0.983 -0.652 RESID 52 (I): 1.302 -0.189 -1.889 1.056 0.546 -0.480 RESID 53 (E): -0.794 -0.045 -0.814 -0.237 -0.161 0.061 RESID 54 (H): -0.091 0.060 -0.645 -0.365 0.249 -0.773 RESID 55 (I): 1.483 -0.471 -1.604 0.510 -1.038 -0.086 RESID 56 (A): -0.546 -0.128 -0.006 -0.066 -0.316 0.390 RESID 57 (S): -0.792 -0.025 -1.186 0.044 -0.533 -0.708 RESID 58 (F): 0.919 -0.377 -0.429 1.332 0.236 0.392 RESID 59 (V): -0.316 0.382 -2.415 -0.980 -0.060 0.449 RESID 60 (M): 2.803 0.057 -0.889 -0.254 -0.353 -0.531 RESID 61 (S): -1.323 -0.097 ----- 0.713 0.064 -0.410 RESID 62 (F): 2.478 -0.212 ----- 0.069 1.533 0.364 RESID 63 (K): 0.132 -0.182 -0.767 0.190 1.147 0.514 RESID 64 (I): -1.610 -0.241 -1.386 -0.694 0.400 -1.139 RESID 65 (K): 1.502 -0.388 -1.319 0.853 0.641 -0.357 RESID 66 (Y): 0.531 -0.034 -0.947 0.396 -0.483 0.312 RESID 67 (P): ----- 0.079 ----- -0.174 -0.140 ----- RESID 68 (D): 0.019 0.288 -1.541 -1.259 0.087 0.159 RESID 69 (D): 4.556 0.698 -2.437 0.893 0.050 -0.327 RESID 70 (G): -1.312 ----- -1.611 -0.305 ----- 0.074 RESID 71 (D): -0.548 -0.273 -0.534 1.068 -1.170 0.639 RESID 72 (L): -0.983 0.115 -1.764 -0.045 0.177 0.099 RESID 73 (S): -0.597 -0.372 -1.985 0.069 -0.471 -0.611 RESID 74 (E): -4.085 0.105 -0.979 -0.340 -0.303 1.087 RESID 75 (L): 2.146 0.157 -0.957 -0.388 -0.094 -1.223 RESID 76 (V): -1.652 -0.002 -1.357 -0.510 -0.603 -0.553 RESID 77 (E): -1.135 -0.159 -1.444 0.862 -0.105 -0.800 RESID 78 (E): 1.437 0.001 -2.380 -0.303 0.155 -0.527 RESID 79 (Y): -1.150 0.194 0.168 -1.112 0.323 -0.377 RESID 80 (L): 4.638 -0.212 -1.736 0.417 -0.386 0.247 RESID 81 (D): 1.799 0.027 -0.460 -0.470 -0.096 -0.583 RESID 82 (D): 0.566 -0.013 -0.566 -0.278 -0.108 0.284 RESID 83 (T): 0.670 0.003 -2.689 0.278 -1.083 -0.366 RESID 84 (Y): -0.746 -0.347 0.233 -0.171 -0.036 -0.274 RESID 85 (T): 0.296 -0.473 -1.928 -0.296 0.006 -0.075 RESID 86 (L): -0.583 -0.333 -3.485 0.791 1.267 -1.030 RESID 87 (F): -5.853 -0.033 -3.413 0.059 0.762 -0.932 RESID 88 (S): -0.696 0.156 -1.835 -1.667 0.114 -0.892 RESID 89 (S): -1.840 -0.113 -1.828 -0.113 1.358 -0.596 RESID 90 (Y): -3.361 0.005 -2.165 -2.615 -0.852 0.167 RESID 91 (G): 7.120 ----- -2.939 0.621 ----- -0.229 RESID 92 (I): -1.585 0.031 -1.354 -0.797 0.643 -0.190 RESID 93 (N): 1.414 -0.016 -2.160 -0.479 -0.309 0.118 RESID 94 (D): -2.848 0.034 ----- 0.866 1.007 -0.343 RESID 95 (P): ----- -0.128 ----- 0.718 -0.608 ----- RESID 96 (E): 0.271 -0.316 -1.210 0.554 -0.114 -0.417 RESID 97 (L): 2.522 0.107 -1.764 -0.516 -0.073 -0.848 RESID 98 (Q): -0.331 -0.103 -1.128 0.112 0.382 -0.497 RESID 99 (R): -1.425 -0.180 -2.465 0.557 0.449 0.126 RESID 100 (W): -2.396 -0.212 -2.604 -0.354 -0.195 -1.357 RESID 101 (Q): -1.990 -0.355 -1.237 -0.597 -0.135 -0.641 RESID 102 (K): -0.094 -0.029 -0.849 -0.619 -0.429 -0.618 RESID 103 (T): 5.244 -0.292 -1.975 -1.068 -1.009 0.250 RESID 104 (K): 0.950 -0.222 -1.674 1.697 -0.468 0.156 RESID 105 (E): -0.801 -0.229 -1.137 0.021 -0.073 -0.270 RESID 106 (R): 1.386 -0.261 -1.067 1.003 0.738 0.020 RESID 107 (L): 0.084 -0.055 -2.461 -0.539 -0.490 0.072 RESID 108 (F): 0.851 -0.236 -0.192 -0.657 -1.590 -0.070 RESID 109 (R): 2.504 -0.076 -0.844 1.373 0.193 0.001 RESID 110 (L): 0.693 0.146 -0.637 -0.615 -0.872 -0.853 RESID 111 (F): -0.463 0.114 -2.099 -0.961 0.480 -0.999 RESID 112 (S): -1.137 -0.083 -2.182 -1.108 -0.261 -0.330 RESID 113 (G): 1.293 ----- -1.320 0.661 ----- -0.068 RESID 114 (E): 0.242 0.080 -1.648 -0.711 0.612 0.318 RESID 115 (Y): 3.301 -0.324 -3.097 0.562 -0.305 0.500 RESID 116 (I): -0.276 0.176 -2.387 -2.402 1.035 0.442 RESID 117 (S): 4.134 0.008 -1.688 -1.411 0.494 -0.567 RESID 118 (T): -0.138 -0.206 -2.887 -0.405 0.155 0.596 RESID 119 (L): -0.582 0.052 -0.942 -1.253 -0.444 -0.434 RESID 120 (M): 3.745 -0.464 -1.447 1.278 0.718 -0.396 RESID 121 (K): -1.504 0.026 -2.565 -2.171 0.679 -0.385 DATA CS_STAT_INFO N RMS: 2.228 ppm Count: 112 Average Difference: -0.405 +/- 2.200 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 125 Average Difference: 0.087 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.732 ppm Count: 108 Average Difference: 1.443 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 119 Average Difference: 0.173 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 0.657 ppm Count: 113 Average Difference: 0.004 +/- 0.659 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 112 Average Difference: 0.271 +/- 0.517 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 122.442 0.507 RESID 2 (D): HA 4.444 4.444 4.432 0.012 RESID 2 (D): C 174.891 174.891 175.051 -0.160 RESID 2 (D): CA 53.622 53.622 54.119 -0.497 RESID 2 (D): CB 41.319 41.319 41.426 -0.107 RESID 2 (D): H 8.386 8.386 8.329 0.057 RESID 3 (E): N 119.296 119.296 121.035 -1.739 RESID 3 (E): HA 3.864 3.864 4.390 -0.526 RESID 3 (E): C 175.006 175.006 175.707 -0.701 RESID 3 (E): CA 58.073 58.073 55.631 2.442 RESID 3 (E): CB 29.567 29.567 30.377 -0.810 RESID 3 (E): H 8.601 8.601 8.455 0.146 RESID 4 (Y): N 118.038 118.038 123.888 -5.850 RESID 4 (Y): HA 4.453 4.453 4.642 -0.189 RESID 4 (Y): C 174.761 174.761 175.313 -0.552 RESID 4 (Y): CA 57.574 57.574 57.913 -0.339 RESID 4 (Y): CB 38.995 38.995 38.995 0.000 RESID 4 (Y): H 8.049 8.049 8.650 -0.601 RESID 5 (S): N 118.519 118.519 113.838 4.681 RESID 5 (S): HA 4.444 4.444 4.336 0.108 RESID 5 (S): C 171.907 171.907 172.106 -0.199 RESID 5 (S): CA 57.173 57.173 58.643 -1.470 RESID 5 (S): CB 62.104 62.104 61.862 0.242 RESID 5 (S): H 7.759 7.759 8.455 -0.696 RESID 6 (P): HA 4.444 4.444 4.456 -0.012 RESID 6 (P): CA 63.597 63.597 62.621 0.976 RESID 6 (P): CB 32.048 32.048 32.592 -0.544 RESID 8 (R): HA 3.788 3.788 4.073 -0.285 RESID 8 (R): CA 59.500 59.500 60.095 -0.595 RESID 8 (R): CB 29.581 29.581 29.745 -0.164 RESID 9 (H): N 118.064 118.064 117.272 0.792 RESID 9 (H): HA 4.282 4.282 4.282 0.000 RESID 9 (H): C 176.264 176.264 177.998 -1.734 RESID 9 (H): CA 59.043 59.043 59.411 -0.368 RESID 9 (H): CB 30.389 30.389 29.542 0.847 RESID 9 (H): H 7.291 7.291 8.445 -1.154 RESID 10 (D): N 122.089 122.089 120.389 1.700 RESID 10 (D): HA 4.583 4.583 4.755 -0.172 RESID 10 (D): C 177.261 177.261 179.059 -1.798 RESID 10 (D): CA 57.872 57.872 58.274 -0.402 RESID 10 (D): CB 40.569 40.569 40.695 -0.126 RESID 10 (D): H 8.221 8.221 9.028 -0.807 RESID 11 (V): N 119.318 119.318 120.469 -1.151 RESID 11 (V): HA 3.487 3.487 3.865 -0.378 RESID 11 (V): C 175.661 175.661 177.725 -2.064 RESID 11 (V): CA 66.879 66.879 66.944 -0.065 RESID 11 (V): CB 31.426 31.426 31.400 0.026 RESID 11 (V): H 8.850 8.850 7.939 0.911 RESID 12 (A): N 121.749 121.749 121.641 0.108 RESID 12 (A): HA 3.769 3.769 3.761 0.008 RESID 12 (A): C 179.484 179.484 179.741 -0.257 RESID 12 (A): CA 55.268 55.268 55.365 -0.097 RESID 12 (A): CB 17.742 17.742 18.102 -0.360 RESID 12 (A): H 7.676 7.676 7.814 -0.138 RESID 13 (Q): N 119.544 119.544 118.236 1.308 RESID 13 (Q): HA 4.007 4.007 3.749 0.258 RESID 13 (Q): C 176.075 176.075 178.317 -2.242 RESID 13 (Q): CA 58.232 58.232 59.134 -0.902 RESID 13 (Q): CB 27.750 27.750 28.313 -0.563 RESID 13 (Q): H 8.151 8.151 8.758 -0.607 RESID 14 (L): N 121.127 121.127 120.861 0.266 RESID 14 (L): HA 3.556 3.556 3.916 -0.360 RESID 14 (L): C 176.935 176.935 178.337 -1.402 RESID 14 (L): CA 57.724 57.724 57.762 -0.038 RESID 14 (L): CB 41.687 41.687 41.583 0.104 RESID 14 (L): H 7.889 7.889 8.612 -0.723 RESID 15 (K): N 120.458 120.458 118.816 1.642 RESID 15 (K): HA 2.662 2.662 2.916 -0.254 RESID 15 (K): C 176.022 176.022 178.504 -2.482 RESID 15 (K): CA 60.038 60.038 58.868 1.170 RESID 15 (K): CB 32.211 32.211 31.240 0.971 RESID 15 (K): H 8.174 8.174 7.994 0.180 RESID 16 (F): N 119.257 119.257 121.730 -2.473 RESID 16 (F): HA 4.187 4.187 4.000 0.187 RESID 16 (F): C 177.917 177.917 177.559 0.358 RESID 16 (F): CA 60.330 60.330 62.071 -1.741 RESID 16 (F): CB 38.494 38.494 39.034 -0.540 RESID 16 (F): H 7.855 7.855 8.522 -0.667 RESID 17 (L): N 121.489 121.489 119.528 1.961 RESID 17 (L): HA 3.598 3.598 3.792 -0.194 RESID 17 (L): C 177.988 177.988 178.788 -0.800 RESID 17 (L): CA 57.962 57.962 58.460 -0.498 RESID 17 (L): CB 41.698 41.698 41.432 0.266 RESID 17 (L): H 8.560 8.560 8.616 -0.056 RESID 18 (C): N 116.216 116.216 118.446 -2.230 RESID 18 (C): HA 4.235 4.235 4.433 -0.198 RESID 18 (C): C 176.987 176.987 178.187 -1.200 RESID 18 (C): CA 65.574 65.574 61.809 3.765 RESID 18 (C): CB 27.304 27.304 25.927 1.377 RESID 18 (C): H 8.194 8.194 8.206 -0.012 RESID 19 (E): N 123.947 123.947 121.044 2.903 RESID 19 (E): HA 3.885 3.885 4.183 -0.298 RESID 19 (E): C 176.436 176.436 179.178 -2.742 RESID 19 (E): CA 59.886 59.886 59.746 0.140 RESID 19 (E): CB 29.281 29.281 29.367 -0.086 RESID 19 (E): H 8.842 8.842 8.757 0.085 RESID 20 (S): N 116.500 116.500 116.674 -0.174 RESID 20 (S): HA 4.056 4.056 3.960 0.096 RESID 20 (S): C 174.835 174.835 176.685 -1.850 RESID 20 (S): CA 61.729 61.729 62.304 -0.576 RESID 20 (S): CB 62.360 62.360 63.141 -0.781 RESID 20 (S): H 8.198 8.198 8.544 -0.346 RESID 21 (L): N 121.186 121.186 122.331 -1.145 RESID 21 (L): HA 3.911 3.911 4.179 -0.268 RESID 21 (L): C 175.905 175.905 179.075 -3.170 RESID 21 (L): CA 57.953 57.953 58.123 -0.170 RESID 21 (L): CB 41.609 41.609 42.028 -0.419 RESID 21 (L): H 7.970 7.970 8.515 -0.545 RESID 22 (Y): N 119.690 119.690 119.820 -0.130 RESID 22 (Y): HA 4.318 4.318 4.277 0.041 RESID 22 (Y): C 175.453 175.453 178.096 -2.643 RESID 22 (Y): CA 62.240 62.240 60.156 2.084 RESID 22 (Y): CB 37.143 37.143 37.731 -0.588 RESID 22 (Y): H 7.473 7.473 8.248 -0.775 RESID 23 (D): N 118.291 118.291 119.741 -1.450 RESID 23 (D): HA 4.047 4.047 4.385 -0.338 RESID 23 (D): C 178.796 178.796 178.792 0.004 RESID 23 (D): CA 57.284 57.284 58.853 -1.569 RESID 23 (D): CB 39.883 39.883 41.020 -1.137 RESID 23 (D): H 8.249 8.249 8.733 -0.484 RESID 24 (E): N 120.605 120.605 118.707 1.898 RESID 24 (E): HA 3.931 3.931 4.100 -0.169 RESID 24 (E): C 178.457 178.457 179.441 -0.984 RESID 24 (E): CA 58.561 58.561 58.796 -0.235 RESID 24 (E): CB 28.922 28.922 29.356 -0.434 RESID 24 (E): H 8.347 8.347 8.831 -0.484 RESID 25 (G): N 111.777 111.777 109.997 1.780 RESID 25 (G): C 173.906 173.906 176.471 -2.565 RESID 25 (G): CA 47.468 47.468 47.541 -0.074 RESID 25 (G): H 8.701 8.701 8.606 0.095 RESID 26 (I): N 122.263 122.263 123.640 -1.377 RESID 26 (I): HA 3.757 3.757 3.874 -0.117 RESID 26 (I): C 178.116 178.116 178.295 -0.179 RESID 26 (I): CA 62.231 62.231 63.440 -1.209 RESID 26 (I): CB 35.688 35.688 36.842 -1.154 RESID 26 (I): H 8.717 8.717 8.852 -0.135 RESID 27 (A): N 122.092 122.092 121.681 0.411 RESID 27 (A): HA 3.960 3.960 3.981 -0.021 RESID 27 (A): C 178.428 178.428 179.590 -1.162 RESID 27 (A): CA 54.493 54.493 55.505 -1.012 RESID 27 (A): CB 18.050 18.050 18.289 -0.239 RESID 27 (A): H 7.672 7.672 8.027 -0.355 RESID 28 (T): N 115.031 115.031 114.419 0.612 RESID 28 (T): HA 3.734 3.734 4.228 -0.494 RESID 28 (T): C 174.403 174.403 176.154 -1.751 RESID 28 (T): CA 65.750 65.750 66.325 -0.575 RESID 28 (T): CB 68.530 68.530 69.198 -0.668 RESID 28 (T): H 7.554 7.554 7.721 -0.167 RESID 29 (L): N 121.356 121.356 119.629 1.727 RESID 29 (L): HA 3.810 3.810 4.116 -0.306 RESID 29 (L): C 176.694 176.694 178.389 -1.695 RESID 29 (L): CA 56.494 56.494 56.822 -0.328 RESID 29 (L): CB 42.179 42.179 41.822 0.357 RESID 29 (L): H 7.580 7.580 8.498 -0.918 RESID 30 (G): CA 44.903 44.903 44.693 0.210 RESID 31 (D): N 119.983 119.983 121.319 -1.336 RESID 31 (D): HA 4.563 4.563 4.514 0.049 RESID 31 (D): C 175.609 175.609 175.815 -0.206 RESID 31 (D): CA 53.883 53.883 54.208 -0.325 RESID 31 (D): CB 41.558 41.558 40.349 1.209 RESID 31 (D): H 8.017 8.017 8.493 -0.476 RESID 32 (S): N 118.027 118.027 119.345 -1.318 RESID 32 (S): HA 4.191 4.191 4.468 -0.277 RESID 32 (S): C 178.747 178.747 174.813 3.934 RESID 32 (S): CA 59.247 59.247 58.360 0.887 RESID 32 (S): CB 63.224 63.224 64.237 -1.013 RESID 32 (S): H 8.284 8.284 7.756 0.528 RESID 33 (H): HA 4.345 4.345 4.170 0.175 RESID 33 (H): CA 57.029 57.029 59.536 -2.507 RESID 33 (H): CB 29.559 29.559 30.013 -0.454 RESID 34 (H): N 117.885 117.885 116.774 1.111 RESID 34 (H): HA 4.484 4.484 4.545 -0.061 RESID 34 (H): CA 55.947 55.947 56.052 -0.105 RESID 34 (H): CB 29.767 29.767 30.104 -0.337 RESID 34 (H): H 7.896 7.896 8.404 -0.508 RESID 35 (G): N 108.681 108.681 106.242 2.439 RESID 35 (G): C 172.466 172.466 174.020 -1.554 RESID 35 (G): CA 45.299 45.299 45.609 -0.310 RESID 35 (G): H 7.864 7.864 8.170 -0.306 RESID 36 (W): N 120.973 120.973 119.403 1.570 RESID 36 (W): HA 4.494 4.494 4.654 -0.160 RESID 36 (W): C 174.594 174.594 175.782 -1.188 RESID 36 (W): CA 57.866 57.866 58.277 -0.411 RESID 36 (W): CB 29.587 29.587 30.212 -0.625 RESID 36 (W): H 7.809 7.809 8.076 -0.267 RESID 37 (V): N 122.778 122.778 112.849 9.929 RESID 37 (V): HA 3.787 3.787 4.295 -0.508 RESID 37 (V): C 173.396 173.396 173.855 -0.459 RESID 37 (V): CA 61.284 61.284 59.998 1.286 RESID 37 (V): CB 33.534 33.534 33.507 0.027 RESID 37 (V): H 7.712 7.712 7.569 0.143 RESID 38 (N): N 121.869 121.869 120.671 1.198 RESID 38 (N): HA 4.235 4.235 4.598 -0.363 RESID 38 (N): C 172.186 172.186 173.530 -1.344 RESID 38 (N): CA 54.070 54.070 53.191 0.879 RESID 38 (N): CB 40.629 40.629 39.491 1.138 RESID 38 (N): H 7.768 7.768 8.636 -0.868 RESID 39 (D): N 123.332 123.332 126.838 -3.506 RESID 39 (D): HA 4.859 4.859 4.767 0.092 RESID 39 (D): C 173.301 173.301 175.766 -2.465 RESID 39 (D): CA 49.860 49.860 51.057 -1.197 RESID 39 (D): CB 41.708 41.708 42.562 -0.854 RESID 39 (D): H 8.300 8.300 8.308 -0.008 RESID 40 (P): HA 4.156 4.156 4.177 -0.021 RESID 40 (P): CA 63.934 63.934 65.065 -1.131 RESID 40 (P): CB 32.892 32.892 32.215 0.677 RESID 41 (T): N 107.824 107.824 107.740 0.084 RESID 41 (T): HA 4.191 4.191 4.246 -0.055 RESID 41 (T): C 173.405 173.405 174.723 -1.318 RESID 41 (T): CA 61.283 61.283 61.726 -0.443 RESID 41 (T): CB 69.351 69.351 68.813 0.538 RESID 41 (T): H 7.923 7.923 7.734 0.189 RESID 42 (S): N 118.745 118.745 118.390 0.355 RESID 42 (S): HA 4.187 4.187 4.314 -0.127 RESID 42 (S): C 172.750 172.750 175.596 -2.846 RESID 42 (S): CA 58.320 58.320 57.921 0.399 RESID 42 (S): CB 64.569 64.569 65.064 -0.495 RESID 42 (S): H 7.705 7.705 7.908 -0.203 RESID 43 (A): N 124.591 124.591 128.639 -4.048 RESID 43 (A): HA 3.960 3.960 4.047 -0.087 RESID 43 (A): C 178.795 178.795 179.536 -0.741 RESID 43 (A): CA 55.136 55.136 55.085 0.051 RESID 43 (A): CB 18.144 18.144 18.413 -0.269 RESID 43 (A): H 8.540 8.540 8.794 -0.254 RESID 44 (V): N 115.734 115.734 116.569 -0.835 RESID 44 (V): HA 3.719 3.719 3.510 0.209 RESID 44 (V): C 176.057 176.057 177.745 -1.688 RESID 44 (V): CA 64.702 64.702 65.638 -0.936 RESID 44 (V): CB 31.735 31.735 31.363 0.372 RESID 44 (V): H 7.836 7.836 7.464 0.372 RESID 45 (N): N 123.038 123.038 119.168 3.870 RESID 45 (N): HA 4.044 4.044 3.831 0.213 RESID 45 (N): C 176.022 176.022 177.840 -1.818 RESID 45 (N): CA 56.835 56.835 56.851 -0.016 RESID 45 (N): CB 37.721 37.721 38.122 -0.401 RESID 45 (N): H 7.709 7.709 7.939 -0.230 RESID 46 (L): N 122.005 122.005 120.926 1.079 RESID 46 (L): HA 3.926 3.926 3.890 0.036 RESID 46 (L): C 178.192 178.192 179.025 -0.833 RESID 46 (L): CA 58.043 58.043 58.479 -0.436 RESID 46 (L): CB 40.830 40.830 41.489 -0.659 RESID 46 (L): H 8.239 8.239 8.823 -0.584 RESID 47 (Q): N 119.394 119.394 118.750 0.644 RESID 47 (Q): HA 3.971 3.971 3.916 0.055 RESID 47 (Q): C 177.762 177.762 178.740 -0.978 RESID 47 (Q): CA 58.691 58.691 59.327 -0.636 RESID 47 (Q): CB 28.127 28.127 28.710 -0.583 RESID 47 (Q): H 7.825 7.825 7.696 0.129 RESID 48 (L): N 122.808 122.808 120.108 2.700 RESID 48 (L): HA 3.743 3.743 3.787 -0.044 RESID 48 (L): C 177.366 177.366 178.758 -1.392 RESID 48 (L): CA 58.274 58.274 58.939 -0.665 RESID 48 (L): CB 41.459 41.459 40.981 0.478 RESID 48 (L): H 7.625 7.625 8.830 -1.205 RESID 49 (N): N 117.784 117.784 118.129 -0.345 RESID 49 (N): HA 4.286 4.286 4.377 -0.091 RESID 49 (N): C 176.893 176.893 177.424 -0.531 RESID 49 (N): CA 56.136 56.136 57.188 -1.052 RESID 49 (N): CB 37.610 37.610 38.212 -0.602 RESID 49 (N): H 7.797 7.797 8.383 -0.586 RESID 50 (D): N 120.887 120.887 121.331 -0.444 RESID 50 (D): HA 4.304 4.304 4.474 -0.170 RESID 50 (D): C 177.452 177.452 178.525 -1.073 RESID 50 (D): CA 57.387 57.387 57.111 0.276 RESID 50 (D): CB 40.590 40.590 40.989 -0.399 RESID 50 (D): H 7.868 7.868 8.323 -0.455 RESID 51 (L): N 123.117 123.117 120.997 2.120 RESID 51 (L): HA 4.158 4.158 3.877 0.281 RESID 51 (L): C 177.345 177.345 179.255 -1.910 RESID 51 (L): CA 57.964 57.964 59.274 -1.310 RESID 51 (L): CB 41.001 41.001 42.072 -1.071 RESID 51 (L): H 7.627 7.627 8.581 -0.954 RESID 52 (I): N 120.007 120.007 118.672 1.335 RESID 52 (I): HA 3.367 3.367 3.536 -0.169 RESID 52 (I): C 176.246 176.246 178.167 -1.921 RESID 52 (I): CA 67.020 67.020 65.956 1.064 RESID 52 (I): CB 38.182 38.182 37.572 0.610 RESID 52 (I): H 8.309 8.309 8.806 -0.497 RESID 53 (E): N 117.619 117.619 119.475 -1.856 RESID 53 (E): HA 3.931 3.931 3.976 -0.045 RESID 53 (E): C 178.193 178.193 178.999 -0.806 RESID 53 (E): CA 59.453 59.453 59.757 -0.304 RESID 53 (E): CB 29.348 29.348 29.492 -0.144 RESID 53 (E): H 7.965 7.965 8.049 -0.084 RESID 54 (H): N 120.335 120.335 121.042 -0.707 RESID 54 (H): HA 4.312 4.312 4.418 -0.106 RESID 54 (H): C 177.331 177.331 178.143 -0.812 RESID 54 (H): CA 59.562 59.562 59.417 0.145 RESID 54 (H): CB 30.197 30.197 29.764 0.433 RESID 54 (H): H 8.117 8.117 8.867 -0.750 RESID 55 (I): N 120.694 120.694 119.654 1.040 RESID 55 (I): HA 3.439 3.439 3.802 -0.363 RESID 55 (I): C 176.281 176.281 177.804 -1.523 RESID 55 (I): CA 65.951 65.951 65.302 0.649 RESID 55 (I): CB 37.029 37.029 37.609 -0.580 RESID 55 (I): H 8.655 8.655 8.691 -0.036 RESID 56 (A): N 123.896 123.896 122.798 1.098 RESID 56 (A): HA 3.761 3.761 3.925 -0.164 RESID 56 (A): C 179.581 179.581 179.675 -0.094 RESID 56 (A): CA 55.612 55.612 55.762 -0.150 RESID 56 (A): CB 17.649 17.649 18.080 -0.431 RESID 56 (A): H 9.063 9.063 8.607 0.456 RESID 57 (S): N 114.014 114.014 115.463 -1.449 RESID 57 (S): HA 4.165 4.165 4.217 -0.052 RESID 57 (S): C 175.540 175.540 176.755 -1.215 RESID 57 (S): CA 61.491 61.491 61.163 0.329 RESID 57 (S): CB 62.640 62.640 63.270 -0.630 RESID 57 (S): H 7.918 7.918 8.858 -0.940 RESID 58 (F): N 125.013 125.013 124.530 0.483 RESID 58 (F): HA 4.018 4.018 4.346 -0.328 RESID 58 (F): C 177.343 177.343 177.336 0.007 RESID 58 (F): CA 61.676 61.676 61.464 0.212 RESID 58 (F): CB 39.184 39.184 39.288 -0.104 RESID 58 (F): H 8.024 8.024 8.590 -0.566 RESID 59 (V): N 120.373 120.373 120.651 -0.278 RESID 59 (V): HA 3.657 3.657 3.437 0.220 RESID 59 (V): C 175.403 175.403 177.931 -2.528 RESID 59 (V): CA 66.102 66.102 67.267 -1.165 RESID 59 (V): CB 31.438 31.438 31.642 -0.204 RESID 59 (V): H 9.263 9.263 9.064 0.199 RESID 60 (M): N 120.360 120.360 119.322 1.038 RESID 60 (M): HA 4.002 4.002 3.946 0.056 RESID 60 (M): C 177.417 177.417 178.277 -0.860 RESID 60 (M): CA 59.396 59.396 59.896 -0.500 RESID 60 (M): CB 31.986 31.986 32.514 -0.528 RESID 60 (M): H 7.826 7.826 8.512 -0.686 RESID 61 (S): N 113.289 113.289 115.220 -1.931 RESID 61 (S): HA 4.035 4.035 4.127 -0.092 RESID 61 (S): CA 61.619 61.619 61.315 0.304 RESID 61 (S): CB 62.600 62.600 62.567 0.033 RESID 61 (S): H 7.230 7.230 8.315 -1.085 RESID 62 (F): N 126.395 126.395 123.727 2.668 RESID 62 (F): HA 3.641 3.641 3.973 -0.332 RESID 62 (F): CA 61.944 61.944 62.039 -0.096 RESID 62 (F): CB 40.462 40.462 39.026 1.436 RESID 62 (F): H 8.681 8.681 8.452 0.229 RESID 63 (K): N 116.676 116.676 118.489 -1.813 RESID 63 (K): HA 4.032 4.032 4.319 -0.287 RESID 63 (K): C 177.262 177.262 178.691 -1.429 RESID 63 (K): CA 58.688 58.688 59.130 -0.442 RESID 63 (K): CB 32.849 32.849 31.599 1.250 RESID 63 (K): H 8.585 8.585 8.766 -0.181 RESID 64 (I): N 117.020 117.020 118.367 -1.347 RESID 64 (I): HA 3.523 3.523 3.782 -0.259 RESID 64 (I): C 176.151 176.151 177.837 -1.686 RESID 64 (I): CA 62.993 62.993 63.837 -0.844 RESID 64 (I): CB 38.177 38.177 37.646 0.531 RESID 64 (I): H 6.751 6.751 7.190 -0.439 RESID 65 (K): N 120.165 120.165 118.557 1.608 RESID 65 (K): HA 3.439 3.439 3.999 -0.560 RESID 65 (K): C 175.133 175.133 177.251 -2.118 RESID 65 (K): CA 58.955 58.955 58.483 0.472 RESID 65 (K): CB 32.957 32.957 32.931 0.026 RESID 65 (K): H 7.058 7.058 8.064 -1.006 RESID 66 (Y): N 115.421 115.421 121.893 -6.472 RESID 66 (Y): HA 4.888 4.888 4.767 0.121 RESID 66 (Y): C 173.061 173.061 173.298 -0.237 RESID 66 (Y): CA 54.529 54.529 54.506 0.023 RESID 66 (Y): CB 36.669 36.669 40.344 -3.675 RESID 66 (Y): H 7.784 7.784 8.186 -0.402 RESID 67 (P): HA 4.357 4.357 4.472 -0.115 RESID 67 (P): CA 64.510 64.510 64.210 0.300 RESID 67 (P): CB 31.905 31.905 32.175 -0.269 RESID 68 (D): N 117.110 117.110 117.681 -0.571 RESID 68 (D): HA 4.727 4.727 4.648 0.079 RESID 68 (D): C 175.024 175.024 176.401 -1.377 RESID 68 (D): CA 54.743 54.743 53.814 0.929 RESID 68 (D): CB 40.494 40.494 40.367 0.127 RESID 68 (D): H 8.548 8.548 7.578 0.970 RESID 69 (D): N 122.994 122.994 119.849 3.145 RESID 69 (D): HA 4.991 4.991 4.889 0.102 RESID 69 (D): C 174.782 174.782 178.170 -3.388 RESID 69 (D): CA 54.315 54.315 56.127 -1.812 RESID 69 (D): CB 40.163 40.163 40.965 -0.802 RESID 69 (D): H 7.545 7.545 7.518 0.027 RESID 70 (G): N 107.712 107.712 108.612 -0.900 RESID 70 (G): C 173.987 173.987 175.903 -1.916 RESID 70 (G): CA 47.332 47.332 47.421 -0.089 RESID 70 (G): H 7.879 7.879 8.704 -0.825 RESID 71 (D): N 119.785 119.785 122.396 -2.611 RESID 71 (D): HA 4.195 4.195 4.687 -0.492 RESID 71 (D): C 177.114 177.114 178.370 -1.256 RESID 71 (D): CA 57.052 57.052 57.268 -0.216 RESID 71 (D): CB 39.345 39.345 40.838 -1.493 RESID 71 (D): H 8.447 8.447 7.686 0.761 RESID 72 (L): N 119.776 119.776 121.202 -1.426 RESID 72 (L): HA 3.867 3.867 3.859 0.008 RESID 72 (L): C 176.531 176.531 178.561 -2.030 RESID 72 (L): CA 57.452 57.452 57.091 0.361 RESID 72 (L): CB 41.735 41.735 41.604 0.131 RESID 72 (L): H 7.562 7.562 7.584 -0.022 RESID 73 (S): N 113.964 113.964 115.837 -1.873 RESID 73 (S): HA 3.605 3.605 4.032 -0.427 RESID 73 (S): C 174.610 174.610 176.401 -1.791 RESID 73 (S): CA 62.161 62.161 62.559 -0.398 RESID 73 (S): CB 62.158 62.158 62.781 -0.622 RESID 73 (S): H 8.050 8.050 8.844 -0.794 RESID 74 (E): N 119.742 119.742 122.445 -2.703 RESID 74 (E): HA 4.071 4.071 4.155 -0.084 RESID 74 (E): C 178.089 178.089 179.041 -0.952 RESID 74 (E): CA 59.102 59.102 59.091 0.011 RESID 74 (E): CB 29.213 29.213 29.256 -0.043 RESID 74 (E): H 8.623 8.623 8.318 0.305 RESID 75 (L): N 122.325 122.325 121.499 0.826 RESID 75 (L): HA 4.243 4.243 4.080 0.163 RESID 75 (L): C 177.962 177.962 178.836 -0.874 RESID 75 (L): CA 57.380 57.380 57.401 -0.021 RESID 75 (L): CB 41.404 41.404 41.436 -0.032 RESID 75 (L): H 7.255 7.255 7.484 -0.229 RESID 76 (V): N 119.514 119.514 120.398 -0.884 RESID 76 (V): HA 3.587 3.587 3.722 -0.135 RESID 76 (V): C 176.909 176.909 178.165 -1.256 RESID 76 (V): CA 67.260 67.260 67.802 -0.541 RESID 76 (V): CB 30.943 30.943 31.480 -0.537 RESID 76 (V): H 8.235 8.235 8.848 -0.613 RESID 77 (E): N 118.692 118.692 119.792 -1.100 RESID 77 (E): HA 3.739 3.739 3.816 -0.077 RESID 77 (E): C 177.692 177.692 179.032 -1.340 RESID 77 (E): CA 61.007 61.007 60.176 0.831 RESID 77 (E): CB 29.157 29.157 29.221 -0.064 RESID 77 (E): H 8.204 8.204 8.987 -0.783 RESID 78 (E): N 121.945 121.945 119.968 1.977 RESID 78 (E): HA 4.028 4.028 4.036 -0.008 RESID 78 (E): C 176.559 176.559 178.897 -2.338 RESID 78 (E): CA 59.574 59.574 59.781 -0.207 RESID 78 (E): CB 29.885 29.885 29.774 0.111 RESID 78 (E): H 8.058 8.058 8.222 -0.164 RESID 79 (Y): N 119.945 119.945 121.639 -1.694 RESID 79 (Y): HA 4.400 4.400 4.505 -0.105 RESID 79 (Y): C 178.365 178.365 178.224 0.141 RESID 79 (Y): CA 60.101 60.101 60.155 -0.054 RESID 79 (Y): CB 38.638 38.638 37.974 0.664 RESID 79 (Y): H 8.347 8.347 8.689 -0.342 RESID 80 (L): N 123.586 123.586 120.604 2.982 RESID 80 (L): HA 3.649 3.649 3.614 0.035 RESID 80 (L): C 177.594 177.594 179.255 -1.661 RESID 80 (L): CA 58.679 58.679 58.014 0.665 RESID 80 (L): CB 40.642 40.642 41.219 -0.577 RESID 80 (L): H 9.113 9.113 8.688 0.425 RESID 81 (D): N 121.522 121.522 119.255 2.267 RESID 81 (D): HA 4.406 4.406 4.284 0.122 RESID 81 (D): C 178.021 178.021 178.350 -0.329 RESID 81 (D): CA 57.689 57.689 58.029 -0.340 RESID 81 (D): CB 40.642 40.642 40.609 0.033 RESID 81 (D): H 8.228 8.228 8.554 -0.326 RESID 82 (D): N 120.931 120.931 119.451 1.480 RESID 82 (D): HA 4.422 4.422 4.361 0.061 RESID 82 (D): C 178.342 178.342 178.847 -0.505 RESID 82 (D): CA 57.907 57.907 58.052 -0.145 RESID 82 (D): CB 40.833 40.833 40.787 0.046 RESID 82 (D): H 9.139 9.139 8.715 0.424 RESID 83 (T): N 118.686 118.686 117.373 1.313 RESID 83 (T): HA 3.415 3.415 3.418 -0.003 RESID 83 (T): C 173.663 173.663 176.308 -2.645 RESID 83 (T): CA 67.258 67.258 66.338 0.921 RESID 83 (T): CB 68.017 68.017 68.631 -0.614 RESID 83 (T): H 8.394 8.394 8.850 -0.456 RESID 84 (Y): N 122.004 122.004 123.329 -1.325 RESID 84 (Y): HA 3.743 3.743 4.082 -0.339 RESID 84 (Y): C 177.983 177.983 177.738 0.245 RESID 84 (Y): CA 62.107 62.107 62.341 -0.234 RESID 84 (Y): CB 38.451 38.451 38.474 -0.023 RESID 84 (Y): H 8.561 8.561 9.015 -0.454 RESID 85 (T): N 116.249 116.249 115.871 0.378 RESID 85 (T): HA 3.409 3.409 3.848 -0.439 RESID 85 (T): C 174.628 174.628 176.703 -2.075 RESID 85 (T): CA 66.483 66.483 66.463 0.020 RESID 85 (T): CB 68.604 68.604 68.596 0.008 RESID 85 (T): H 8.749 8.749 8.893 -0.144 RESID 86 (L): N 121.835 121.835 122.810 -0.975 RESID 86 (L): HA 3.555 3.555 3.799 -0.244 RESID 86 (L): C 176.057 176.057 179.073 -3.016 RESID 86 (L): CA 58.006 58.006 57.508 0.498 RESID 86 (L): CB 41.773 41.773 40.384 1.389 RESID 86 (L): H 7.257 7.257 8.441 -1.184 RESID 87 (F): N 111.264 111.264 116.666 -5.402 RESID 87 (F): HA 3.977 3.977 4.160 -0.183 RESID 87 (F): C 174.687 174.687 178.141 -3.454 RESID 87 (F): CA 60.740 60.740 59.958 0.782 RESID 87 (F): CB 38.431 38.431 37.599 0.833 RESID 87 (F): H 7.168 7.168 8.175 -1.007 RESID 88 (S): N 112.848 112.848 113.861 -1.013 RESID 88 (S): HA 4.207 4.207 4.171 0.036 RESID 88 (S): C 172.760 172.760 174.551 -1.791 RESID 88 (S): CA 58.725 58.725 60.074 -1.349 RESID 88 (S): CB 63.342 63.342 63.340 0.002 RESID 88 (S): H 7.290 7.290 7.935 -0.645 RESID 89 (S): N 116.554 116.554 117.456 -0.902 RESID 89 (S): HA 4.347 4.347 4.491 -0.144 RESID 89 (S): C 172.251 172.251 174.057 -1.806 RESID 89 (S): CA 57.597 57.597 57.870 -0.273 RESID 89 (S): CB 64.426 64.426 63.449 0.977 RESID 89 (S): H 7.064 7.064 7.560 -0.496 RESID 90 (Y): N 122.348 122.348 127.133 -4.785 RESID 90 (Y): HA 4.343 4.343 4.571 -0.228 RESID 90 (Y): C 175.043 175.043 176.297 -1.254 RESID 90 (Y): CA 58.972 58.972 60.594 -1.622 RESID 90 (Y): CB 37.626 37.626 39.200 -1.574 RESID 90 (Y): H 8.446 8.446 8.792 -0.346 RESID 91 (G): N 111.349 111.349 104.000 7.349 RESID 91 (G): C 170.874 170.874 173.135 -2.261 RESID 91 (G): CA 44.734 44.734 43.828 0.906 RESID 91 (G): H 7.820 7.820 7.992 -0.172 RESID 92 (I): N 121.703 121.703 122.000 -0.297 RESID 92 (I): HA 3.878 3.878 4.075 -0.197 RESID 92 (I): C 173.956 173.956 175.359 -1.403 RESID 92 (I): CA 60.127 60.127 60.138 -0.011 RESID 92 (I): CB 38.442 38.442 37.508 0.934 RESID 92 (I): H 8.032 8.032 8.311 -0.279 RESID 93 (N): N 125.791 125.791 126.512 -0.721 RESID 93 (N): HA 4.914 4.914 4.908 0.006 RESID 93 (N): C 173.468 173.468 175.265 -1.797 RESID 93 (N): CA 51.442 51.442 51.746 -0.304 RESID 93 (N): CB 40.147 40.147 41.655 -1.508 RESID 93 (N): H 8.423 8.423 8.267 0.156 RESID 94 (D): N 122.019 122.019 122.498 -0.479 RESID 94 (D): HA 4.491 4.491 4.518 -0.027 RESID 94 (D): CA 59.118 59.118 58.950 0.168 RESID 94 (D): CB 39.288 39.288 39.180 0.108 RESID 94 (D): H 8.710 8.710 8.873 -0.163 RESID 95 (P): HA 4.154 4.154 4.282 -0.128 RESID 95 (P): CA 66.554 66.554 66.115 0.439 RESID 95 (P): CB 30.749 30.749 31.377 -0.628 RESID 96 (E): N 117.965 117.965 118.072 -0.107 RESID 96 (E): HA 3.861 3.861 4.020 -0.159 RESID 96 (E): C 177.730 177.730 179.080 -1.350 RESID 96 (E): CA 59.882 59.882 60.324 -0.442 RESID 96 (E): CB 28.838 28.838 28.863 -0.024 RESID 96 (E): H 7.954 7.954 8.584 -0.630 RESID 97 (L): N 124.427 124.427 120.531 3.896 RESID 97 (L): HA 4.109 4.109 4.036 0.073 RESID 97 (L): C 177.211 177.211 178.760 -1.549 RESID 97 (L): CA 58.051 58.051 57.975 0.076 RESID 97 (L): CB 41.771 41.771 41.835 -0.064 RESID 97 (L): H 7.825 7.825 7.956 -0.131 RESID 98 (Q): N 117.195 117.195 118.740 -1.545 RESID 98 (Q): HA 3.990 3.990 3.978 0.012 RESID 98 (Q): C 177.762 177.762 178.715 -0.953 RESID 98 (Q): CA 58.623 58.623 58.797 -0.174 RESID 98 (Q): CB 28.001 28.001 27.927 0.074 RESID 98 (Q): H 8.481 8.481 8.894 -0.413 RESID 99 (R): N 119.687 119.687 120.638 -0.951 RESID 99 (R): HA 3.922 3.922 4.048 -0.126 RESID 99 (R): C 176.055 176.055 178.378 -2.323 RESID 99 (R): CA 59.613 59.613 59.153 0.460 RESID 99 (R): CB 30.322 30.322 29.818 0.504 RESID 99 (R): H 7.836 7.836 8.639 -0.803 RESID 100 (W): N 119.762 119.762 121.371 -1.609 RESID 100 (W): HA 4.229 4.229 4.294 -0.065 RESID 100 (W): C 176.004 176.004 178.727 -2.723 RESID 100 (W): CA 62.005 62.005 61.626 0.379 RESID 100 (W): CB 28.948 28.948 28.825 0.123 RESID 100 (W): H 7.731 7.731 8.186 -0.455 RESID 101 (Q): N 115.464 115.464 117.118 -1.654 RESID 101 (Q): HA 3.485 3.485 3.735 -0.250 RESID 101 (Q): C 177.498 177.498 178.877 -1.379 RESID 101 (Q): CA 59.164 59.164 59.209 -0.045 RESID 101 (Q): CB 28.082 28.082 28.285 -0.203 RESID 101 (Q): H 8.277 8.277 8.721 -0.444 RESID 102 (K): N 119.856 119.856 120.365 -0.509 RESID 102 (K): HA 3.912 3.912 3.955 -0.043 RESID 102 (K): C 178.364 178.364 179.600 -1.236 RESID 102 (K): CA 59.179 59.179 59.619 -0.440 RESID 102 (K): CB 31.825 31.825 32.368 -0.543 RESID 102 (K): H 8.047 8.047 8.523 -0.476 RESID 103 (T): N 121.217 121.217 116.260 4.957 RESID 103 (T): HA 3.658 3.658 3.891 -0.233 RESID 103 (T): C 174.266 174.266 176.043 -1.777 RESID 103 (T): CA 66.206 66.206 66.692 -0.486 RESID 103 (T): CB 67.515 67.515 68.510 -0.994 RESID 103 (T): H 8.816 8.816 8.540 0.276 RESID 104 (K): N 122.265 122.265 121.506 0.759 RESID 104 (K): HA 3.051 3.051 3.426 -0.375 RESID 104 (K): C 176.952 176.952 178.684 -1.732 RESID 104 (K): CA 60.520 60.520 59.214 1.306 RESID 104 (K): CB 30.340 30.340 31.431 -1.091 RESID 104 (K): H 8.258 8.258 8.075 0.183 RESID 105 (E): N 118.912 118.912 118.653 0.259 RESID 105 (E): HA 3.598 3.598 3.765 -0.168 RESID 105 (E): C 178.038 178.038 179.037 -0.999 RESID 105 (E): CA 59.518 59.518 59.360 0.158 RESID 105 (E): CB 29.032 29.032 28.808 0.224 RESID 105 (E): H 7.963 7.963 8.382 -0.419 RESID 106 (R): N 120.201 120.201 119.986 0.215 RESID 106 (R): HA 3.696 3.696 3.919 -0.223 RESID 106 (R): C 177.744 177.744 178.808 -1.064 RESID 106 (R): CA 59.994 59.994 59.685 0.309 RESID 106 (R): CB 30.788 30.788 29.925 0.863 RESID 106 (R): H 7.940 7.940 7.909 0.031 RESID 107 (L): N 120.982 120.982 120.345 0.637 RESID 107 (L): HA 3.745 3.745 3.870 -0.125 RESID 107 (L): C 176.173 176.173 179.008 -2.835 RESID 107 (L): CA 57.437 57.437 57.340 0.097 RESID 107 (L): CB 40.869 40.869 40.646 0.223 RESID 107 (L): H 8.242 8.242 8.416 -0.174 RESID 108 (F): N 117.793 117.793 119.105 -1.312 RESID 108 (F): HA 4.002 4.002 4.387 -0.385 RESID 108 (F): C 177.654 177.654 178.615 -0.961 RESID 108 (F): CA 61.189 61.189 61.512 -0.323 RESID 108 (F): CB 36.785 36.785 38.003 -1.218 RESID 108 (F): H 8.772 8.772 9.161 -0.389 RESID 109 (R): N 121.726 121.726 119.537 2.189 RESID 109 (R): HA 4.006 4.006 4.273 -0.267 RESID 109 (R): C 177.785 177.785 179.420 -1.635 RESID 109 (R): CA 59.342 59.342 58.395 0.947 RESID 109 (R): CB 29.798 29.798 29.864 -0.066 RESID 109 (R): H 7.865 7.865 8.788 -0.923 RESID 110 (L): N 121.486 121.486 122.227 -0.741 RESID 110 (L): HA 4.094 4.094 4.305 -0.211 RESID 110 (L): C 178.537 178.537 178.506 0.031 RESID 110 (L): CA 57.841 57.841 57.894 -0.053 RESID 110 (L): CB 40.821 40.821 41.163 -0.343 RESID 110 (L): H 7.338 7.338 8.312 -0.974 RESID 111 (F): N 115.883 115.883 117.620 -1.737 RESID 111 (F): HA 4.316 4.316 4.196 0.120 RESID 111 (F): C 175.369 175.369 176.853 -1.484 RESID 111 (F): CA 59.079 59.079 60.154 -1.075 RESID 111 (F): CB 38.511 38.511 37.989 0.522 RESID 111 (F): H 7.584 7.584 8.886 -1.302 RESID 112 (S): N 111.693 111.693 113.848 -2.155 RESID 112 (S): HA 4.329 4.329 4.412 -0.083 RESID 112 (S): C 173.353 173.353 175.611 -2.258 RESID 112 (S): CA 59.050 59.050 59.552 -0.502 RESID 112 (S): CB 63.841 63.841 63.866 -0.025 RESID 112 (S): H 7.554 7.554 7.608 -0.054 RESID 113 (G): N 109.665 109.665 108.129 1.536 RESID 113 (G): C 173.407 173.407 175.786 -2.379 RESID 113 (G): CA 45.374 45.374 45.249 0.125 RESID 113 (G): H 7.781 7.781 8.327 -0.546 RESID 114 (E): N 121.028 121.028 123.309 -2.281 RESID 114 (E): HA 4.002 4.002 3.908 0.094 RESID 114 (E): C 175.971 175.971 177.716 -1.745 RESID 114 (E): CA 58.310 58.310 59.435 -1.125 RESID 114 (E): CB 30.164 30.164 29.490 0.674 RESID 114 (E): H 8.414 8.414 8.211 0.203 RESID 115 (Y): N 118.828 118.828 116.026 2.802 RESID 115 (Y): HA 4.312 4.312 4.619 -0.307 RESID 115 (Y): C 175.248 175.248 178.252 -3.004 RESID 115 (Y): CA 59.734 59.734 60.251 -0.517 RESID 115 (Y): CB 38.371 38.371 39.394 -1.023 RESID 115 (Y): H 7.939 7.939 7.525 0.414 RESID 116 (I): N 120.412 120.412 119.282 1.130 RESID 116 (I): HA 3.743 3.743 3.637 0.106 RESID 116 (I): C 175.591 175.591 177.911 -2.320 RESID 116 (I): CA 62.136 62.136 63.493 -1.357 RESID 116 (I): CB 37.227 37.227 36.522 0.705 RESID 116 (I): H 7.892 7.892 7.813 0.079 RESID 117 (S): N 117.142 117.142 114.641 2.501 RESID 117 (S): HA 4.141 4.141 4.279 -0.138 RESID 117 (S): C 174.795 174.795 176.123 -1.328 RESID 117 (S): CA 60.437 60.437 61.053 -0.616 RESID 117 (S): CB 62.987 62.987 63.100 -0.113 RESID 117 (S): H 8.127 8.127 8.220 -0.093 RESID 118 (T): N 115.779 115.779 115.441 0.338 RESID 118 (T): HA 3.987 3.987 4.097 -0.110 RESID 118 (T): C 174.025 174.025 175.728 -1.703 RESID 118 (T): CA 64.026 64.026 64.686 -0.660 RESID 118 (T): CB 68.953 68.953 68.946 0.007 RESID 118 (T): H 7.872 7.872 7.463 0.409 RESID 119 (L): N 122.845 122.845 121.944 0.901 RESID 119 (L): HA 4.048 4.048 4.106 -0.058 RESID 119 (L): C 176.246 176.246 176.088 0.158 RESID 119 (L): CA 56.081 56.081 56.994 -0.913 RESID 119 (L): CB 42.205 42.205 42.242 -0.037 RESID 119 (L): H 7.679 7.679 7.252 0.427 RESID 120 (M): N 117.447 117.447 115.492 1.955 RESID 120 (M): HA 4.243 4.243 4.704 -0.461 RESID 120 (M): C 174.594 174.594 176.098 -1.504 RESID 120 (M): CA 55.470 55.470 54.571 0.899 RESID 120 (M): CB 32.606 32.606 32.736 -0.130 RESID 120 (M): H 7.812 7.812 8.308 -0.496 RESID 121 (K): N 121.578 121.578 127.329 -5.751 RESID 121 (K): HA 4.235 4.235 4.124 0.111 RESID 121 (K): C 174.539 174.539 176.809 -2.270 RESID 121 (K): CA 56.481 56.481 59.016 -2.535 RESID 121 (K): CB 32.966 32.966 32.375 0.591 RESID 121 (K): H 7.790 7.790 8.579 -0.789 N HA C CA CB H RESID 3 (E): -1.739 -0.526 -0.701 2.442 -0.810 0.146 RESID 4 (Y): -5.850 -0.189 -0.552 -0.339 0.000 -0.601 RESID 5 (S): 4.681 0.108 -0.199 -1.470 0.242 -0.696 RESID 6 (P): ----- -0.012 ----- 0.976 -0.544 ----- RESID 8 (R): ----- -0.285 ----- -0.595 -0.164 ----- RESID 9 (H): 0.792 0.000 -1.734 -0.368 0.847 -1.154 RESID 10 (D): 1.700 -0.172 -1.798 -0.402 -0.126 -0.807 RESID 11 (V): -1.151 -0.378 -2.064 -0.065 0.026 0.911 RESID 12 (A): 0.108 0.008 -0.257 -0.097 -0.360 -0.138 RESID 13 (Q): 1.308 0.258 -2.242 -0.902 -0.563 -0.607 RESID 14 (L): 0.266 -0.360 -1.402 -0.038 0.104 -0.723 RESID 15 (K): 1.642 -0.254 -2.482 1.170 0.971 0.180 RESID 16 (F): -2.473 0.187 0.358 -1.741 -0.540 -0.667 RESID 17 (L): 1.961 -0.194 -0.800 -0.498 0.266 -0.056 RESID 18 (C): -2.230 -0.198 -1.200 3.765 1.377 -0.012 RESID 19 (E): 2.903 -0.298 -2.742 0.140 -0.086 0.085 RESID 20 (S): -0.174 0.096 -1.850 -0.576 -0.781 -0.346 RESID 21 (L): -1.145 -0.268 -3.170 -0.170 -0.419 -0.545 RESID 22 (Y): -0.130 0.041 -2.643 2.084 -0.588 -0.775 RESID 23 (D): -1.450 -0.338 0.004 -1.569 -1.137 -0.484 RESID 24 (E): 1.898 -0.169 -0.984 -0.235 -0.434 -0.484 RESID 25 (G): 1.780 ----- -2.565 -0.074 ----- 0.095 RESID 26 (I): -1.377 -0.117 -0.179 -1.209 -1.154 -0.135 RESID 27 (A): 0.411 -0.021 -1.162 -1.012 -0.239 -0.355 RESID 28 (T): 0.612 -0.494 -1.751 -0.575 -0.668 -0.167 RESID 29 (L): 1.727 -0.306 -1.695 -0.328 0.357 -0.918 RESID 30 (G): ----- ----- ----- 0.210 ----- ----- RESID 31 (D): -1.336 0.049 -0.206 -0.325 1.209 -0.476 RESID 32 (S): -1.318 -0.277 3.934 0.887 -1.013 0.528 RESID 33 (H): ----- 0.175 ----- -2.507 -0.454 ----- RESID 34 (H): 1.111 -0.061 ----- -0.105 -0.337 -0.508 RESID 35 (G): 2.439 ----- -1.554 -0.310 ----- -0.306 RESID 36 (W): 1.570 -0.160 -1.188 -0.411 -0.625 -0.267 RESID 37 (V): 9.929 -0.508 -0.459 1.286 0.027 0.143 RESID 38 (N): 1.198 -0.363 -1.344 0.879 1.138 -0.868 RESID 39 (D): -3.506 0.092 -2.465 -1.197 -0.854 -0.008 RESID 40 (P): ----- -0.021 ----- -1.131 0.677 ----- RESID 41 (T): 0.084 -0.055 -1.318 -0.443 0.538 0.189 RESID 42 (S): 0.355 -0.127 -2.846 0.399 -0.495 -0.203 RESID 43 (A): -4.048 -0.087 -0.741 0.051 -0.269 -0.254 RESID 44 (V): -0.835 0.209 -1.688 -0.936 0.372 0.372 RESID 45 (N): 3.870 0.213 -1.818 -0.016 -0.401 -0.230 RESID 46 (L): 1.079 0.036 -0.833 -0.436 -0.659 -0.584 RESID 47 (Q): 0.644 0.055 -0.978 -0.636 -0.583 0.129 RESID 48 (L): 2.700 -0.044 -1.392 -0.665 0.478 -1.205 RESID 49 (N): -0.345 -0.091 -0.531 -1.052 -0.602 -0.586 RESID 50 (D): -0.444 -0.170 -1.073 0.276 -0.399 -0.455 RESID 51 (L): 2.120 0.281 -1.910 -1.310 -1.071 -0.954 RESID 52 (I): 1.335 -0.169 -1.921 1.064 0.610 -0.497 RESID 53 (E): -1.856 -0.045 -0.806 -0.304 -0.144 -0.084 RESID 54 (H): -0.707 -0.106 -0.812 0.145 0.433 -0.750 RESID 55 (I): 1.040 -0.363 -1.523 0.649 -0.580 -0.036 RESID 56 (A): 1.098 -0.164 -0.094 -0.150 -0.431 0.456 RESID 57 (S): -1.449 -0.052 -1.215 0.329 -0.630 -0.940 RESID 58 (F): 0.483 -0.328 0.007 0.212 -0.104 -0.566 RESID 59 (V): -0.278 0.220 -2.528 -1.165 -0.204 0.199 RESID 60 (M): 1.038 0.056 -0.860 -0.500 -0.528 -0.686 RESID 61 (S): -1.931 -0.092 ----- 0.304 0.033 -1.085 RESID 62 (F): 2.668 -0.332 ----- -0.096 1.436 0.229 RESID 63 (K): -1.813 -0.287 -1.429 -0.442 1.250 -0.181 RESID 64 (I): -1.347 -0.259 -1.686 -0.844 0.531 -0.439 RESID 65 (K): 1.608 -0.560 -2.118 0.472 0.026 -1.006 RESID 66 (Y): -6.472 0.121 -0.237 0.023 -3.675 -0.402 RESID 67 (P): ----- -0.115 ----- 0.300 -0.269 ----- RESID 68 (D): -0.571 0.079 -1.377 0.929 0.127 0.970 RESID 69 (D): 3.145 0.102 -3.388 -1.812 -0.802 0.027 RESID 70 (G): -0.900 ----- -1.916 -0.089 ----- -0.825 RESID 71 (D): -2.611 -0.492 -1.256 -0.216 -1.493 0.761 RESID 72 (L): -1.426 0.008 -2.030 0.361 0.131 -0.022 RESID 73 (S): -1.873 -0.427 -1.791 -0.398 -0.622 -0.794 RESID 74 (E): -2.703 -0.084 -0.952 0.011 -0.043 0.305 RESID 75 (L): 0.826 0.163 -0.874 -0.021 -0.032 -0.229 RESID 76 (V): -0.884 -0.135 -1.256 -0.541 -0.537 -0.613 RESID 77 (E): -1.100 -0.077 -1.340 0.831 -0.064 -0.783 RESID 78 (E): 1.977 -0.008 -2.338 -0.207 0.111 -0.164 RESID 79 (Y): -1.694 -0.105 0.141 -0.054 0.664 -0.342 RESID 80 (L): 2.982 0.035 -1.661 0.665 -0.577 0.425 RESID 81 (D): 2.267 0.122 -0.329 -0.340 0.033 -0.326 RESID 82 (D): 1.480 0.061 -0.505 -0.145 0.046 0.424 RESID 83 (T): 1.313 -0.003 -2.645 0.921 -0.614 -0.456 RESID 84 (Y): -1.325 -0.339 0.245 -0.234 -0.023 -0.454 RESID 85 (T): 0.378 -0.439 -2.075 0.020 0.008 -0.144 RESID 86 (L): -0.975 -0.244 -3.016 0.498 1.389 -1.184 RESID 87 (F): -5.402 -0.183 -3.454 0.782 0.833 -1.007 RESID 88 (S): -1.013 0.036 -1.791 -1.349 0.002 -0.645 RESID 89 (S): -0.902 -0.144 -1.806 -0.273 0.977 -0.496 RESID 90 (Y): -4.785 -0.228 -1.254 -1.622 -1.574 -0.346 RESID 91 (G): 7.349 ----- -2.261 0.906 ----- -0.172 RESID 92 (I): -0.297 -0.197 -1.403 -0.011 0.934 -0.279 RESID 93 (N): -0.721 0.006 -1.797 -0.304 -1.508 0.156 RESID 94 (D): -0.479 -0.027 ----- 0.168 0.108 -0.163 RESID 95 (P): ----- -0.128 ----- 0.439 -0.628 ----- RESID 96 (E): -0.107 -0.159 -1.350 -0.442 -0.024 -0.630 RESID 97 (L): 3.896 0.073 -1.549 0.076 -0.064 -0.131 RESID 98 (Q): -1.545 0.012 -0.953 -0.174 0.074 -0.413 RESID 99 (R): -0.951 -0.126 -2.323 0.460 0.504 -0.803 RESID 100 (W): -1.609 -0.065 -2.723 0.379 0.123 -0.455 RESID 101 (Q): -1.654 -0.250 -1.379 -0.045 -0.203 -0.444 RESID 102 (K): -0.509 -0.043 -1.236 -0.440 -0.543 -0.476 RESID 103 (T): 4.957 -0.233 -1.777 -0.486 -0.994 0.276 RESID 104 (K): 0.759 -0.375 -1.732 1.306 -1.091 0.183 RESID 105 (E): 0.259 -0.168 -0.999 0.158 0.224 -0.419 RESID 106 (R): 0.215 -0.223 -1.064 0.309 0.863 0.031 RESID 107 (L): 0.637 -0.125 -2.835 0.097 0.223 -0.174 RESID 108 (F): -1.312 -0.385 -0.961 -0.323 -1.218 -0.389 RESID 109 (R): 2.189 -0.267 -1.635 0.947 -0.066 -0.923 RESID 110 (L): -0.741 -0.211 0.031 -0.053 -0.343 -0.974 RESID 111 (F): -1.737 0.120 -1.484 -1.075 0.522 -1.302 RESID 112 (S): -2.155 -0.083 -2.258 -0.502 -0.025 -0.054 RESID 113 (G): 1.536 ----- -2.379 0.125 ----- -0.546 RESID 114 (E): -2.281 0.094 -1.745 -1.125 0.674 0.203 RESID 115 (Y): 2.802 -0.307 -3.004 -0.517 -1.023 0.414 RESID 116 (I): 1.130 0.106 -2.320 -1.357 0.705 0.079 RESID 117 (S): 2.501 -0.138 -1.328 -0.616 -0.113 -0.093 RESID 118 (T): 0.338 -0.110 -1.703 -0.660 0.007 0.409 RESID 119 (L): 0.901 -0.058 0.158 -0.913 -0.037 0.427 RESID 120 (M): 1.955 -0.461 -1.504 0.899 -0.130 -0.496 RESID 121 (K): -5.751 0.111 -2.270 -2.535 0.591 -0.789 DATA CS_STAT_INFO N RMS: 2.402 ppm Count: 112 Average Difference: -0.081 +/- 2.411 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 125 Average Difference: 0.122 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 1.726 ppm Count: 108 Average Difference: 1.408 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 0.887 ppm Count: 119 Average Difference: 0.145 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 0.734 ppm Count: 113 Average Difference: 0.129 +/- 0.726 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 112 Average Difference: 0.298 +/- 0.467 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 126.375 -3.426 RESID 2 (D): HA 4.444 4.444 4.327 0.117 RESID 2 (D): C 174.891 174.891 175.264 -0.373 RESID 2 (D): CA 53.622 53.622 55.367 -1.745 RESID 2 (D): CB 41.319 41.319 41.082 0.237 RESID 2 (D): H 8.386 8.386 8.544 -0.158 RESID 3 (E): N 119.296 119.296 120.942 -1.646 RESID 3 (E): HA 3.864 3.864 4.068 -0.204 RESID 3 (E): C 175.006 175.006 174.927 0.079 RESID 3 (E): CA 58.073 58.073 57.096 0.977 RESID 3 (E): CB 29.567 29.567 29.979 -0.412 RESID 3 (E): H 8.601 8.601 8.487 0.114 RESID 4 (Y): N 118.038 118.038 120.498 -2.460 RESID 4 (Y): HA 4.453 4.453 4.527 -0.074 RESID 4 (Y): C 174.761 174.761 176.012 -1.251 RESID 4 (Y): CA 57.574 57.574 58.975 -1.401 RESID 4 (Y): CB 38.995 38.995 39.199 -0.204 RESID 4 (Y): H 8.049 8.049 8.438 -0.389 RESID 5 (S): N 118.519 118.519 116.970 1.549 RESID 5 (S): HA 4.444 4.444 4.858 -0.414 RESID 5 (S): C 171.907 171.907 172.197 -0.290 RESID 5 (S): CA 57.173 57.173 56.418 0.755 RESID 5 (S): CB 62.104 62.104 63.744 -1.640 RESID 5 (S): H 7.759 7.759 8.110 -0.351 RESID 6 (P): HA 4.444 4.444 4.416 0.028 RESID 6 (P): CA 63.597 63.597 63.109 0.488 RESID 6 (P): CB 32.048 32.048 32.019 0.029 RESID 8 (R): HA 3.788 3.788 4.051 -0.263 RESID 8 (R): CA 59.500 59.500 59.177 0.323 RESID 8 (R): CB 29.581 29.581 29.081 0.500 RESID 9 (H): N 118.064 118.064 119.155 -1.091 RESID 9 (H): HA 4.282 4.282 4.290 -0.008 RESID 9 (H): C 176.264 176.264 177.980 -1.716 RESID 9 (H): CA 59.043 59.043 59.701 -0.658 RESID 9 (H): CB 30.389 30.389 29.517 0.872 RESID 9 (H): H 7.291 7.291 8.421 -1.130 RESID 10 (D): N 122.089 122.089 119.973 2.116 RESID 10 (D): HA 4.583 4.583 4.577 0.006 RESID 10 (D): C 177.261 177.261 179.120 -1.859 RESID 10 (D): CA 57.872 57.872 57.248 0.624 RESID 10 (D): CB 40.569 40.569 40.740 -0.171 RESID 10 (D): H 8.221 8.221 7.982 0.239 RESID 11 (V): N 119.318 119.318 120.308 -0.990 RESID 11 (V): HA 3.487 3.487 3.895 -0.408 RESID 11 (V): C 175.661 175.661 178.326 -2.665 RESID 11 (V): CA 66.879 66.879 66.532 0.347 RESID 11 (V): CB 31.426 31.426 31.004 0.422 RESID 11 (V): H 8.850 8.850 8.534 0.316 RESID 12 (A): N 121.749 121.749 122.437 -0.688 RESID 12 (A): HA 3.769 3.769 3.945 -0.176 RESID 12 (A): C 179.484 179.484 179.461 0.023 RESID 12 (A): CA 55.268 55.268 55.593 -0.325 RESID 12 (A): CB 17.742 17.742 18.527 -0.785 RESID 12 (A): H 7.676 7.676 8.879 -1.203 RESID 13 (Q): N 119.544 119.544 118.611 0.933 RESID 13 (Q): HA 4.007 4.007 4.108 -0.101 RESID 13 (Q): C 176.075 176.075 178.320 -2.245 RESID 13 (Q): CA 58.232 58.232 58.785 -0.553 RESID 13 (Q): CB 27.750 27.750 28.388 -0.638 RESID 13 (Q): H 8.151 8.151 8.283 -0.132 RESID 14 (L): N 121.127 121.127 122.400 -1.273 RESID 14 (L): HA 3.556 3.556 4.188 -0.632 RESID 14 (L): C 176.935 176.935 178.571 -1.636 RESID 14 (L): CA 57.724 57.724 58.227 -0.503 RESID 14 (L): CB 41.687 41.687 41.696 -0.009 RESID 14 (L): H 7.889 7.889 8.743 -0.854 RESID 15 (K): N 120.458 120.458 117.945 2.513 RESID 15 (K): HA 2.662 2.662 3.352 -0.690 RESID 15 (K): C 176.022 176.022 178.867 -2.845 RESID 15 (K): CA 60.038 60.038 58.755 1.283 RESID 15 (K): CB 32.211 32.211 30.979 1.232 RESID 15 (K): H 8.174 8.174 7.561 0.613 RESID 16 (F): N 119.257 119.257 121.922 -2.665 RESID 16 (F): HA 4.187 4.187 4.204 -0.017 RESID 16 (F): C 177.917 177.917 177.750 0.167 RESID 16 (F): CA 60.330 60.330 62.001 -1.671 RESID 16 (F): CB 38.494 38.494 39.068 -0.574 RESID 16 (F): H 7.855 7.855 8.672 -0.817 RESID 17 (L): N 121.489 121.489 119.449 2.040 RESID 17 (L): HA 3.598 3.598 3.994 -0.396 RESID 17 (L): C 177.988 177.988 178.921 -0.933 RESID 17 (L): CA 57.962 57.962 59.274 -1.312 RESID 17 (L): CB 41.698 41.698 41.231 0.467 RESID 17 (L): H 8.560 8.560 9.210 -0.650 RESID 18 (C): N 116.216 116.216 118.470 -2.254 RESID 18 (C): HA 4.235 4.235 4.251 -0.016 RESID 18 (C): C 176.987 176.987 177.468 -0.481 RESID 18 (C): CA 65.574 65.574 63.697 1.877 RESID 18 (C): CB 27.304 27.304 26.154 1.150 RESID 18 (C): H 8.194 8.194 7.740 0.454 RESID 19 (E): N 123.947 123.947 121.118 2.829 RESID 19 (E): HA 3.885 3.885 4.003 -0.118 RESID 19 (E): C 176.436 176.436 179.251 -2.815 RESID 19 (E): CA 59.886 59.886 59.772 0.114 RESID 19 (E): CB 29.281 29.281 29.097 0.184 RESID 19 (E): H 8.842 8.842 8.941 -0.099 RESID 20 (S): N 116.500 116.500 115.464 1.036 RESID 20 (S): HA 4.056 4.056 4.197 -0.141 RESID 20 (S): C 174.835 174.835 176.621 -1.786 RESID 20 (S): CA 61.729 61.729 61.234 0.495 RESID 20 (S): CB 62.360 62.360 62.922 -0.562 RESID 20 (S): H 8.198 8.198 8.613 -0.415 RESID 21 (L): N 121.186 121.186 124.164 -2.978 RESID 21 (L): HA 3.911 3.911 4.031 -0.120 RESID 21 (L): C 175.905 175.905 177.970 -2.065 RESID 21 (L): CA 57.953 57.953 58.576 -0.623 RESID 21 (L): CB 41.609 41.609 42.000 -0.391 RESID 21 (L): H 7.970 7.970 8.482 -0.512 RESID 22 (Y): N 119.690 119.690 120.306 -0.616 RESID 22 (Y): HA 4.318 4.318 4.249 0.069 RESID 22 (Y): C 175.453 175.453 177.772 -2.319 RESID 22 (Y): CA 62.240 62.240 60.959 1.281 RESID 22 (Y): CB 37.143 37.143 37.794 -0.651 RESID 22 (Y): H 7.473 7.473 9.209 -1.736 RESID 23 (D): N 118.291 118.291 118.229 0.062 RESID 23 (D): HA 4.047 4.047 4.238 -0.191 RESID 23 (D): C 178.796 178.796 178.557 0.239 RESID 23 (D): CA 57.284 57.284 57.774 -0.490 RESID 23 (D): CB 39.883 39.883 40.712 -0.829 RESID 23 (D): H 8.249 8.249 7.610 0.639 RESID 24 (E): N 120.605 120.605 119.545 1.060 RESID 24 (E): HA 3.931 3.931 3.889 0.042 RESID 24 (E): C 178.457 178.457 179.129 -0.672 RESID 24 (E): CA 58.561 58.561 59.373 -0.812 RESID 24 (E): CB 28.922 28.922 29.302 -0.380 RESID 24 (E): H 8.347 8.347 8.570 -0.223 RESID 25 (G): N 111.777 111.777 108.576 3.201 RESID 25 (G): C 173.906 173.906 176.530 -2.624 RESID 25 (G): CA 47.468 47.468 47.491 -0.023 RESID 25 (G): H 8.701 8.701 9.071 -0.370 RESID 26 (I): N 122.263 122.263 123.011 -0.748 RESID 26 (I): HA 3.757 3.757 3.744 0.013 RESID 26 (I): C 178.116 178.116 178.260 -0.144 RESID 26 (I): CA 62.231 62.231 63.242 -1.011 RESID 26 (I): CB 35.688 35.688 36.690 -1.002 RESID 26 (I): H 8.717 8.717 8.094 0.623 RESID 27 (A): N 122.092 122.092 121.256 0.836 RESID 27 (A): HA 3.960 3.960 4.022 -0.062 RESID 27 (A): C 178.428 178.428 179.848 -1.420 RESID 27 (A): CA 54.493 54.493 55.066 -0.573 RESID 27 (A): CB 18.050 18.050 18.295 -0.245 RESID 27 (A): H 7.672 7.672 8.269 -0.597 RESID 28 (T): N 115.031 115.031 112.692 2.339 RESID 28 (T): HA 3.734 3.734 4.238 -0.504 RESID 28 (T): C 174.403 174.403 176.902 -2.499 RESID 28 (T): CA 65.750 65.750 64.303 1.446 RESID 28 (T): CB 68.530 68.530 68.822 -0.292 RESID 28 (T): H 7.554 7.554 7.969 -0.415 RESID 29 (L): N 121.356 121.356 122.010 -0.654 RESID 29 (L): HA 3.810 3.810 4.258 -0.448 RESID 29 (L): C 176.694 176.694 177.280 -0.586 RESID 29 (L): CA 56.494 56.494 57.288 -0.794 RESID 29 (L): CB 42.179 42.179 42.100 0.079 RESID 29 (L): H 7.580 7.580 8.480 -0.900 RESID 30 (G): CA 44.903 44.903 44.546 0.357 RESID 31 (D): N 119.983 119.983 121.977 -1.994 RESID 31 (D): HA 4.563 4.563 4.709 -0.146 RESID 31 (D): C 175.609 175.609 175.493 0.116 RESID 31 (D): CA 53.883 53.883 51.513 2.370 RESID 31 (D): CB 41.558 41.558 39.863 1.695 RESID 31 (D): H 8.017 8.017 7.845 0.172 RESID 32 (S): N 118.027 118.027 118.904 -0.877 RESID 32 (S): HA 4.191 4.191 4.760 -0.569 RESID 32 (S): C 178.747 178.747 175.261 3.486 RESID 32 (S): CA 59.247 59.247 57.285 1.962 RESID 32 (S): CB 63.224 63.224 61.897 1.327 RESID 32 (S): H 8.284 8.284 7.702 0.582 RESID 33 (H): HA 4.345 4.345 4.256 0.089 RESID 33 (H): CA 57.029 57.029 59.007 -1.978 RESID 33 (H): CB 29.559 29.559 29.145 0.414 RESID 34 (H): N 117.885 117.885 116.939 0.946 RESID 34 (H): HA 4.484 4.484 4.528 -0.044 RESID 34 (H): CA 55.947 55.947 56.586 -0.639 RESID 34 (H): CB 29.767 29.767 29.684 0.083 RESID 34 (H): H 7.896 7.896 8.365 -0.469 RESID 35 (G): N 108.681 108.681 106.328 2.353 RESID 35 (G): C 172.466 172.466 174.122 -1.656 RESID 35 (G): CA 45.299 45.299 46.226 -0.927 RESID 35 (G): H 7.864 7.864 8.543 -0.679 RESID 36 (W): N 120.973 120.973 120.090 0.883 RESID 36 (W): HA 4.494 4.494 4.750 -0.256 RESID 36 (W): C 174.594 174.594 175.481 -0.887 RESID 36 (W): CA 57.866 57.866 59.044 -1.178 RESID 36 (W): CB 29.587 29.587 30.640 -1.052 RESID 36 (W): H 7.809 7.809 8.001 -0.192 RESID 37 (V): N 122.778 122.778 112.118 10.660 RESID 37 (V): HA 3.787 3.787 4.398 -0.611 RESID 37 (V): C 173.396 173.396 174.374 -0.978 RESID 37 (V): CA 61.284 61.284 60.200 1.084 RESID 37 (V): CB 33.534 33.534 34.589 -1.055 RESID 37 (V): H 7.712 7.712 7.507 0.205 RESID 38 (N): N 121.869 121.869 120.356 1.513 RESID 38 (N): HA 4.235 4.235 4.826 -0.591 RESID 38 (N): C 172.186 172.186 174.398 -2.212 RESID 38 (N): CA 54.070 54.070 52.770 1.300 RESID 38 (N): CB 40.629 40.629 39.745 0.884 RESID 38 (N): H 7.768 7.768 8.809 -1.041 RESID 39 (D): N 123.332 123.332 128.619 -5.287 RESID 39 (D): HA 4.859 4.859 4.967 -0.108 RESID 39 (D): C 173.301 173.301 176.319 -3.018 RESID 39 (D): CA 49.860 49.860 53.611 -3.751 RESID 39 (D): CB 41.708 41.708 41.729 -0.021 RESID 39 (D): H 8.300 8.300 8.323 -0.023 RESID 40 (P): HA 4.156 4.156 4.370 -0.214 RESID 40 (P): CA 63.934 63.934 65.016 -1.082 RESID 40 (P): CB 32.892 32.892 31.839 1.053 RESID 41 (T): N 107.824 107.824 104.236 3.588 RESID 41 (T): HA 4.191 4.191 4.212 -0.021 RESID 41 (T): C 173.405 173.405 174.916 -1.511 RESID 41 (T): CA 61.283 61.283 61.555 -0.272 RESID 41 (T): CB 69.351 69.351 68.424 0.927 RESID 41 (T): H 7.923 7.923 7.688 0.235 RESID 42 (S): N 118.745 118.745 118.204 0.541 RESID 42 (S): HA 4.187 4.187 4.212 -0.025 RESID 42 (S): C 172.750 172.750 175.825 -3.075 RESID 42 (S): CA 58.320 58.320 58.418 -0.098 RESID 42 (S): CB 64.569 64.569 64.668 -0.099 RESID 42 (S): H 7.705 7.705 7.945 -0.240 RESID 43 (A): N 124.591 124.591 130.765 -6.174 RESID 43 (A): HA 3.960 3.960 3.913 0.047 RESID 43 (A): C 178.795 178.795 179.447 -0.652 RESID 43 (A): CA 55.136 55.136 55.407 -0.271 RESID 43 (A): CB 18.144 18.144 18.257 -0.113 RESID 43 (A): H 8.540 8.540 8.954 -0.414 RESID 44 (V): N 115.734 115.734 119.323 -3.589 RESID 44 (V): HA 3.719 3.719 3.636 0.083 RESID 44 (V): C 176.057 176.057 177.240 -1.183 RESID 44 (V): CA 64.702 64.702 65.060 -0.358 RESID 44 (V): CB 31.735 31.735 31.618 0.117 RESID 44 (V): H 7.836 7.836 7.632 0.204 RESID 45 (N): N 123.038 123.038 118.406 4.632 RESID 45 (N): HA 4.044 4.044 4.008 0.035 RESID 45 (N): C 176.022 176.022 177.770 -1.748 RESID 45 (N): CA 56.835 56.835 56.474 0.361 RESID 45 (N): CB 37.721 37.721 38.334 -0.613 RESID 45 (N): H 7.709 7.709 8.313 -0.604 RESID 46 (L): N 122.005 122.005 120.168 1.837 RESID 46 (L): HA 3.926 3.926 3.921 0.005 RESID 46 (L): C 178.192 178.192 179.028 -0.836 RESID 46 (L): CA 58.043 58.043 58.153 -0.110 RESID 46 (L): CB 40.830 40.830 41.706 -0.876 RESID 46 (L): H 8.239 8.239 8.603 -0.364 RESID 47 (Q): N 119.394 119.394 119.171 0.223 RESID 47 (Q): HA 3.971 3.971 3.892 0.079 RESID 47 (Q): C 177.762 177.762 178.640 -0.878 RESID 47 (Q): CA 58.691 58.691 59.340 -0.649 RESID 47 (Q): CB 28.127 28.127 28.622 -0.495 RESID 47 (Q): H 7.825 7.825 8.025 -0.200 RESID 48 (L): N 122.808 122.808 119.296 3.512 RESID 48 (L): HA 3.743 3.743 3.828 -0.085 RESID 48 (L): C 177.366 177.366 178.677 -1.311 RESID 48 (L): CA 58.274 58.274 58.927 -0.653 RESID 48 (L): CB 41.459 41.459 41.394 0.065 RESID 48 (L): H 7.625 7.625 8.720 -1.095 RESID 49 (N): N 117.784 117.784 117.215 0.569 RESID 49 (N): HA 4.286 4.286 4.385 -0.099 RESID 49 (N): C 176.893 176.893 177.059 -0.166 RESID 49 (N): CA 56.136 56.136 56.532 -0.396 RESID 49 (N): CB 37.610 37.610 38.147 -0.537 RESID 49 (N): H 7.797 7.797 7.957 -0.160 RESID 50 (D): N 120.887 120.887 121.243 -0.356 RESID 50 (D): HA 4.304 4.304 4.402 -0.098 RESID 50 (D): C 177.452 177.452 178.531 -1.079 RESID 50 (D): CA 57.387 57.387 57.845 -0.458 RESID 50 (D): CB 40.590 40.590 40.974 -0.384 RESID 50 (D): H 7.868 7.868 8.370 -0.502 RESID 51 (L): N 123.117 123.117 119.091 4.026 RESID 51 (L): HA 4.158 4.158 4.224 -0.066 RESID 51 (L): C 177.345 177.345 178.870 -1.525 RESID 51 (L): CA 57.964 57.964 57.972 -0.008 RESID 51 (L): CB 41.001 41.001 41.123 -0.122 RESID 51 (L): H 7.627 7.627 8.442 -0.815 RESID 52 (I): N 120.007 120.007 121.230 -1.223 RESID 52 (I): HA 3.367 3.367 3.544 -0.177 RESID 52 (I): C 176.246 176.246 178.041 -1.795 RESID 52 (I): CA 67.020 67.020 66.566 0.454 RESID 52 (I): CB 38.182 38.182 37.497 0.685 RESID 52 (I): H 8.309 8.309 8.812 -0.503 RESID 53 (E): N 117.619 117.619 119.217 -1.598 RESID 53 (E): HA 3.931 3.931 3.958 -0.027 RESID 53 (E): C 178.193 178.193 178.831 -0.638 RESID 53 (E): CA 59.453 59.453 60.037 -0.584 RESID 53 (E): CB 29.348 29.348 29.614 -0.266 RESID 53 (E): H 7.965 7.965 7.965 0.000 RESID 54 (H): N 120.335 120.335 120.282 0.053 RESID 54 (H): HA 4.312 4.312 4.268 0.044 RESID 54 (H): C 177.331 177.331 178.092 -0.761 RESID 54 (H): CA 59.562 59.562 60.341 -0.779 RESID 54 (H): CB 30.197 30.197 29.949 0.248 RESID 54 (H): H 8.117 8.117 8.499 -0.382 RESID 55 (I): N 120.694 120.694 119.169 1.525 RESID 55 (I): HA 3.439 3.439 3.867 -0.428 RESID 55 (I): C 176.281 176.281 177.974 -1.693 RESID 55 (I): CA 65.951 65.951 65.773 0.178 RESID 55 (I): CB 37.029 37.029 37.962 -0.932 RESID 55 (I): H 8.655 8.655 8.900 -0.245 RESID 56 (A): N 123.896 123.896 124.011 -0.115 RESID 56 (A): HA 3.761 3.761 3.849 -0.088 RESID 56 (A): C 179.581 179.581 179.522 0.059 RESID 56 (A): CA 55.612 55.612 55.555 0.057 RESID 56 (A): CB 17.649 17.649 18.005 -0.356 RESID 56 (A): H 9.063 9.063 8.543 0.520 RESID 57 (S): N 114.014 114.014 115.512 -1.498 RESID 57 (S): HA 4.165 4.165 4.167 -0.002 RESID 57 (S): C 175.540 175.540 176.585 -1.045 RESID 57 (S): CA 61.491 61.491 61.926 -0.435 RESID 57 (S): CB 62.640 62.640 63.097 -0.457 RESID 57 (S): H 7.918 7.918 8.600 -0.682 RESID 58 (F): N 125.013 125.013 124.137 0.876 RESID 58 (F): HA 4.018 4.018 4.438 -0.420 RESID 58 (F): C 177.343 177.343 177.454 -0.111 RESID 58 (F): CA 61.676 61.676 58.711 2.965 RESID 58 (F): CB 39.184 39.184 38.604 0.580 RESID 58 (F): H 8.024 8.024 7.809 0.215 RESID 59 (V): N 120.373 120.373 120.002 0.371 RESID 59 (V): HA 3.657 3.657 3.178 0.479 RESID 59 (V): C 175.403 175.403 177.998 -2.595 RESID 59 (V): CA 66.102 66.102 66.897 -0.795 RESID 59 (V): CB 31.438 31.438 31.301 0.137 RESID 59 (V): H 9.263 9.263 8.835 0.428 RESID 60 (M): N 120.360 120.360 119.070 1.290 RESID 60 (M): HA 4.002 4.002 3.973 0.029 RESID 60 (M): C 177.417 177.417 178.538 -1.121 RESID 60 (M): CA 59.396 59.396 59.965 -0.569 RESID 60 (M): CB 31.986 31.986 32.571 -0.585 RESID 60 (M): H 7.826 7.826 8.522 -0.696 RESID 61 (S): N 113.289 113.289 115.475 -2.186 RESID 61 (S): HA 4.035 4.035 4.202 -0.167 RESID 61 (S): CA 61.619 61.619 61.498 0.121 RESID 61 (S): CB 62.600 62.600 63.133 -0.533 RESID 61 (S): H 7.230 7.230 7.834 -0.604 RESID 62 (F): N 126.395 126.395 124.095 2.300 RESID 62 (F): HA 3.641 3.641 4.163 -0.522 RESID 62 (F): CA 61.944 61.944 61.628 0.316 RESID 62 (F): CB 40.462 40.462 39.039 1.423 RESID 62 (F): H 8.681 8.681 8.942 -0.261 RESID 63 (K): N 116.676 116.676 117.610 -0.934 RESID 63 (K): HA 4.032 4.032 4.051 -0.019 RESID 63 (K): C 177.262 177.262 178.216 -0.954 RESID 63 (K): CA 58.688 58.688 58.790 -0.102 RESID 63 (K): CB 32.849 32.849 31.596 1.253 RESID 63 (K): H 8.585 8.585 8.564 0.021 RESID 64 (I): N 117.020 117.020 117.989 -0.969 RESID 64 (I): HA 3.523 3.523 3.847 -0.324 RESID 64 (I): C 176.151 176.151 177.979 -1.828 RESID 64 (I): CA 62.993 62.993 63.414 -0.421 RESID 64 (I): CB 38.177 38.177 37.926 0.251 RESID 64 (I): H 6.751 6.751 7.362 -0.611 RESID 65 (K): N 120.165 120.165 118.887 1.278 RESID 65 (K): HA 3.439 3.439 3.903 -0.464 RESID 65 (K): C 175.133 175.133 177.335 -2.202 RESID 65 (K): CA 58.955 58.955 58.380 0.575 RESID 65 (K): CB 32.957 32.957 33.368 -0.411 RESID 65 (K): H 7.058 7.058 8.149 -1.091 RESID 66 (Y): N 115.421 115.421 116.535 -1.114 RESID 66 (Y): HA 4.888 4.888 4.683 0.205 RESID 66 (Y): C 173.061 173.061 173.296 -0.235 RESID 66 (Y): CA 54.529 54.529 55.818 -1.289 RESID 66 (Y): CB 36.669 36.669 38.536 -1.867 RESID 66 (Y): H 7.784 7.784 8.145 -0.361 RESID 67 (P): HA 4.357 4.357 4.171 0.186 RESID 67 (P): CA 64.510 64.510 64.836 -0.326 RESID 67 (P): CB 31.905 31.905 32.021 -0.116 RESID 68 (D): N 117.110 117.110 117.759 -0.649 RESID 68 (D): HA 4.727 4.727 4.476 0.251 RESID 68 (D): C 175.024 175.024 176.507 -1.483 RESID 68 (D): CA 54.743 54.743 56.175 -1.432 RESID 68 (D): CB 40.494 40.494 40.440 0.054 RESID 68 (D): H 8.548 8.548 8.542 0.006 RESID 69 (D): N 122.994 122.994 119.165 3.829 RESID 69 (D): HA 4.991 4.991 4.381 0.610 RESID 69 (D): C 174.782 174.782 176.574 -1.792 RESID 69 (D): CA 54.315 54.315 53.336 0.979 RESID 69 (D): CB 40.163 40.163 41.239 -1.076 RESID 69 (D): H 7.545 7.545 7.819 -0.274 RESID 70 (G): N 107.712 107.712 108.528 -0.816 RESID 70 (G): C 173.987 173.987 175.122 -1.135 RESID 70 (G): CA 47.332 47.332 47.343 -0.011 RESID 70 (G): H 7.879 7.879 7.955 -0.076 RESID 71 (D): N 119.785 119.785 120.243 -0.458 RESID 71 (D): HA 4.195 4.195 4.395 -0.200 RESID 71 (D): C 177.114 177.114 177.830 -0.716 RESID 71 (D): CA 57.052 57.052 56.957 0.095 RESID 71 (D): CB 39.345 39.345 40.568 -1.223 RESID 71 (D): H 8.447 8.447 7.858 0.589 RESID 72 (L): N 119.776 119.776 121.501 -1.725 RESID 72 (L): HA 3.867 3.867 3.798 0.069 RESID 72 (L): C 176.531 176.531 177.780 -1.249 RESID 72 (L): CA 57.452 57.452 58.242 -0.790 RESID 72 (L): CB 41.735 41.735 41.560 0.175 RESID 72 (L): H 7.562 7.562 7.220 0.342 RESID 73 (S): N 113.964 113.964 115.226 -1.262 RESID 73 (S): HA 3.605 3.605 3.686 -0.081 RESID 73 (S): C 174.610 174.610 176.309 -1.699 RESID 73 (S): CA 62.161 62.161 61.761 0.400 RESID 73 (S): CB 62.158 62.158 62.004 0.154 RESID 73 (S): H 8.050 8.050 8.346 -0.296 RESID 74 (E): N 119.742 119.742 122.472 -2.730 RESID 74 (E): HA 4.071 4.071 4.035 0.036 RESID 74 (E): C 178.089 178.089 178.872 -0.783 RESID 74 (E): CA 59.102 59.102 59.570 -0.468 RESID 74 (E): CB 29.213 29.213 29.429 -0.216 RESID 74 (E): H 8.623 8.623 7.434 1.189 RESID 75 (L): N 122.325 122.325 120.583 1.742 RESID 75 (L): HA 4.243 4.243 4.223 0.020 RESID 75 (L): C 177.962 177.962 178.778 -0.816 RESID 75 (L): CA 57.380 57.380 57.632 -0.252 RESID 75 (L): CB 41.404 41.404 41.194 0.209 RESID 75 (L): H 7.255 7.255 8.385 -1.130 RESID 76 (V): N 119.514 119.514 120.517 -1.003 RESID 76 (V): HA 3.587 3.587 3.571 0.016 RESID 76 (V): C 176.909 176.909 178.764 -1.855 RESID 76 (V): CA 67.260 67.260 66.909 0.351 RESID 76 (V): CB 30.943 30.943 30.688 0.255 RESID 76 (V): H 8.235 8.235 8.591 -0.356 RESID 77 (E): N 118.692 118.692 119.716 -1.024 RESID 77 (E): HA 3.739 3.739 3.876 -0.137 RESID 77 (E): C 177.692 177.692 179.190 -1.498 RESID 77 (E): CA 61.007 61.007 60.203 0.804 RESID 77 (E): CB 29.157 29.157 29.219 -0.062 RESID 77 (E): H 8.204 8.204 8.848 -0.644 RESID 78 (E): N 121.945 121.945 120.330 1.615 RESID 78 (E): HA 4.028 4.028 4.027 0.001 RESID 78 (E): C 176.559 176.559 179.121 -2.562 RESID 78 (E): CA 59.574 59.574 59.532 0.042 RESID 78 (E): CB 29.885 29.885 29.607 0.278 RESID 78 (E): H 8.058 8.058 8.341 -0.283 RESID 79 (Y): N 119.945 119.945 120.998 -1.053 RESID 79 (Y): HA 4.400 4.400 4.269 0.131 RESID 79 (Y): C 178.365 178.365 177.990 0.375 RESID 79 (Y): CA 60.101 60.101 60.751 -0.649 RESID 79 (Y): CB 38.638 38.638 38.347 0.291 RESID 79 (Y): H 8.347 8.347 8.498 -0.151 RESID 80 (L): N 123.586 123.586 119.684 3.902 RESID 80 (L): HA 3.649 3.649 3.806 -0.157 RESID 80 (L): C 177.594 177.594 179.233 -1.639 RESID 80 (L): CA 58.679 58.679 58.570 0.109 RESID 80 (L): CB 40.642 40.642 40.970 -0.328 RESID 80 (L): H 9.113 9.113 8.927 0.186 RESID 81 (D): N 121.522 121.522 119.258 2.264 RESID 81 (D): HA 4.406 4.406 4.394 0.012 RESID 81 (D): C 178.021 178.021 178.685 -0.664 RESID 81 (D): CA 57.689 57.689 57.873 -0.184 RESID 81 (D): CB 40.642 40.642 40.542 0.100 RESID 81 (D): H 8.228 8.228 8.665 -0.437 RESID 82 (D): N 120.931 120.931 119.903 1.028 RESID 82 (D): HA 4.422 4.422 4.418 0.004 RESID 82 (D): C 178.342 178.342 178.630 -0.288 RESID 82 (D): CA 57.907 57.907 57.887 0.020 RESID 82 (D): CB 40.833 40.833 41.115 -0.283 RESID 82 (D): H 9.139 9.139 8.781 0.358 RESID 83 (T): N 118.686 118.686 116.607 2.079 RESID 83 (T): HA 3.415 3.415 3.523 -0.108 RESID 83 (T): C 173.663 173.663 176.510 -2.847 RESID 83 (T): CA 67.258 67.258 67.042 0.216 RESID 83 (T): CB 68.017 68.017 68.910 -0.894 RESID 83 (T): H 8.394 8.394 8.782 -0.388 RESID 84 (Y): N 122.004 122.004 123.180 -1.176 RESID 84 (Y): HA 3.743 3.743 4.075 -0.332 RESID 84 (Y): C 177.983 177.983 177.650 0.333 RESID 84 (Y): CA 62.107 62.107 61.996 0.111 RESID 84 (Y): CB 38.451 38.451 38.205 0.246 RESID 84 (Y): H 8.561 8.561 8.864 -0.303 RESID 85 (T): N 116.249 116.249 115.977 0.272 RESID 85 (T): HA 3.409 3.409 3.551 -0.142 RESID 85 (T): C 174.628 174.628 176.606 -1.978 RESID 85 (T): CA 66.483 66.483 66.310 0.173 RESID 85 (T): CB 68.604 68.604 68.510 0.093 RESID 85 (T): H 8.749 8.749 8.506 0.243 RESID 86 (L): N 121.835 121.835 122.516 -0.681 RESID 86 (L): HA 3.555 3.555 3.931 -0.376 RESID 86 (L): C 176.057 176.057 179.537 -3.480 RESID 86 (L): CA 58.006 58.006 57.469 0.537 RESID 86 (L): CB 41.773 41.773 40.491 1.282 RESID 86 (L): H 7.257 7.257 8.206 -0.949 RESID 87 (F): N 111.264 111.264 115.245 -3.981 RESID 87 (F): HA 3.977 3.977 4.153 -0.176 RESID 87 (F): C 174.687 174.687 177.412 -2.725 RESID 87 (F): CA 60.740 60.740 60.015 0.725 RESID 87 (F): CB 38.431 38.431 37.717 0.714 RESID 87 (F): H 7.168 7.168 7.929 -0.761 RESID 88 (S): N 112.848 112.848 113.164 -0.316 RESID 88 (S): HA 4.207 4.207 4.083 0.124 RESID 88 (S): C 172.760 172.760 174.193 -1.433 RESID 88 (S): CA 58.725 58.725 60.304 -1.579 RESID 88 (S): CB 63.342 63.342 63.350 -0.008 RESID 88 (S): H 7.290 7.290 7.568 -0.278 RESID 89 (S): N 116.554 116.554 118.508 -1.954 RESID 89 (S): HA 4.347 4.347 4.434 -0.087 RESID 89 (S): C 172.251 172.251 174.323 -2.072 RESID 89 (S): CA 57.597 57.597 57.982 -0.385 RESID 89 (S): CB 64.426 64.426 62.776 1.649 RESID 89 (S): H 7.064 7.064 7.431 -0.367 RESID 90 (Y): N 122.348 122.348 125.219 -2.871 RESID 90 (Y): HA 4.343 4.343 4.320 0.023 RESID 90 (Y): C 175.043 175.043 177.137 -2.094 RESID 90 (Y): CA 58.972 58.972 61.384 -2.412 RESID 90 (Y): CB 37.626 37.626 38.693 -1.067 RESID 90 (Y): H 8.446 8.446 8.121 0.325 RESID 91 (G): N 111.349 111.349 104.458 6.891 RESID 91 (G): C 170.874 170.874 173.862 -2.988 RESID 91 (G): CA 44.734 44.734 43.756 0.978 RESID 91 (G): H 7.820 7.820 7.997 -0.177 RESID 92 (I): N 121.703 121.703 124.545 -2.842 RESID 92 (I): HA 3.878 3.878 3.681 0.197 RESID 92 (I): C 173.956 173.956 175.671 -1.715 RESID 92 (I): CA 60.127 60.127 60.770 -0.643 RESID 92 (I): CB 38.442 38.442 36.769 1.673 RESID 92 (I): H 8.032 8.032 8.297 -0.265 RESID 93 (N): N 125.791 125.791 126.591 -0.800 RESID 93 (N): HA 4.914 4.914 4.923 -0.009 RESID 93 (N): C 173.468 173.468 175.539 -2.071 RESID 93 (N): CA 51.442 51.442 52.329 -0.887 RESID 93 (N): CB 40.147 40.147 40.699 -0.552 RESID 93 (N): H 8.423 8.423 8.189 0.234 RESID 94 (D): N 122.019 122.019 125.881 -3.862 RESID 94 (D): HA 4.491 4.491 4.468 0.023 RESID 94 (D): CA 59.118 59.118 58.958 0.160 RESID 94 (D): CB 39.288 39.288 39.763 -0.475 RESID 94 (D): H 8.710 8.710 9.023 -0.313 RESID 95 (P): HA 4.154 4.154 4.237 -0.083 RESID 95 (P): CA 66.554 66.554 66.114 0.440 RESID 95 (P): CB 30.749 30.749 30.870 -0.121 RESID 96 (E): N 117.965 117.965 118.271 -0.306 RESID 96 (E): HA 3.861 3.861 3.990 -0.129 RESID 96 (E): C 177.730 177.730 179.043 -1.313 RESID 96 (E): CA 59.882 59.882 59.294 0.588 RESID 96 (E): CB 28.838 28.838 28.813 0.025 RESID 96 (E): H 7.954 7.954 8.407 -0.453 RESID 97 (L): N 124.427 124.427 122.570 1.857 RESID 97 (L): HA 4.109 4.109 3.957 0.152 RESID 97 (L): C 177.211 177.211 178.981 -1.770 RESID 97 (L): CA 58.051 58.051 58.363 -0.312 RESID 97 (L): CB 41.771 41.771 41.838 -0.067 RESID 97 (L): H 7.825 7.825 8.461 -0.636 RESID 98 (Q): N 117.195 117.195 117.140 0.055 RESID 98 (Q): HA 3.990 3.990 4.029 -0.039 RESID 98 (Q): C 177.762 177.762 178.859 -1.097 RESID 98 (Q): CA 58.623 58.623 58.712 -0.089 RESID 98 (Q): CB 28.001 28.001 27.840 0.161 RESID 98 (Q): H 8.481 8.481 8.953 -0.472 RESID 99 (R): N 119.687 119.687 120.691 -1.004 RESID 99 (R): HA 3.922 3.922 4.126 -0.204 RESID 99 (R): C 176.055 176.055 178.475 -2.420 RESID 99 (R): CA 59.613 59.613 58.802 0.811 RESID 99 (R): CB 30.322 30.322 29.878 0.444 RESID 99 (R): H 7.836 7.836 8.004 -0.168 RESID 100 (W): N 119.762 119.762 122.311 -2.549 RESID 100 (W): HA 4.229 4.229 4.537 -0.308 RESID 100 (W): C 176.004 176.004 178.543 -2.539 RESID 100 (W): CA 62.005 62.005 62.351 -0.346 RESID 100 (W): CB 28.948 28.948 29.043 -0.095 RESID 100 (W): H 7.731 7.731 8.962 -1.231 RESID 101 (Q): N 115.464 115.464 116.413 -0.949 RESID 101 (Q): HA 3.485 3.485 3.788 -0.303 RESID 101 (Q): C 177.498 177.498 178.859 -1.361 RESID 101 (Q): CA 59.164 59.164 59.561 -0.397 RESID 101 (Q): CB 28.082 28.082 28.210 -0.128 RESID 101 (Q): H 8.277 8.277 8.723 -0.446 RESID 102 (K): N 119.856 119.856 119.914 -0.058 RESID 102 (K): HA 3.912 3.912 4.026 -0.114 RESID 102 (K): C 178.364 178.364 179.004 -0.640 RESID 102 (K): CA 59.179 59.179 59.419 -0.240 RESID 102 (K): CB 31.825 31.825 32.452 -0.627 RESID 102 (K): H 8.047 8.047 8.093 -0.046 RESID 103 (T): N 121.217 121.217 116.669 4.548 RESID 103 (T): HA 3.658 3.658 3.798 -0.140 RESID 103 (T): C 174.266 174.266 176.161 -1.895 RESID 103 (T): CA 66.206 66.206 67.479 -1.273 RESID 103 (T): CB 67.515 67.515 68.721 -1.206 RESID 103 (T): H 8.816 8.816 8.734 0.082 RESID 104 (K): N 122.265 122.265 120.092 2.173 RESID 104 (K): HA 3.051 3.051 3.285 -0.234 RESID 104 (K): C 176.952 176.952 178.680 -1.728 RESID 104 (K): CA 60.520 60.520 58.947 1.573 RESID 104 (K): CB 30.340 30.340 31.152 -0.812 RESID 104 (K): H 8.258 8.258 7.370 0.888 RESID 105 (E): N 118.912 118.912 119.997 -1.085 RESID 105 (E): HA 3.598 3.598 3.878 -0.280 RESID 105 (E): C 178.038 178.038 178.976 -0.938 RESID 105 (E): CA 59.518 59.518 59.269 0.249 RESID 105 (E): CB 29.032 29.032 29.091 -0.059 RESID 105 (E): H 7.963 7.963 7.486 0.477 RESID 106 (R): N 120.201 120.201 119.080 1.121 RESID 106 (R): HA 3.696 3.696 3.946 -0.249 RESID 106 (R): C 177.744 177.744 178.860 -1.116 RESID 106 (R): CA 59.994 59.994 59.065 0.929 RESID 106 (R): CB 30.788 30.788 29.986 0.802 RESID 106 (R): H 7.940 7.940 8.369 -0.429 RESID 107 (L): N 120.982 120.982 120.529 0.453 RESID 107 (L): HA 3.745 3.745 3.868 -0.123 RESID 107 (L): C 176.173 176.173 178.567 -2.394 RESID 107 (L): CA 57.437 57.437 57.762 -0.325 RESID 107 (L): CB 40.869 40.869 41.431 -0.562 RESID 107 (L): H 8.242 8.242 7.938 0.304 RESID 108 (F): N 117.793 117.793 116.822 0.971 RESID 108 (F): HA 4.002 4.002 4.361 -0.359 RESID 108 (F): C 177.654 177.654 177.658 -0.004 RESID 108 (F): CA 61.189 61.189 62.018 -0.829 RESID 108 (F): CB 36.785 36.785 38.153 -1.368 RESID 108 (F): H 8.772 8.772 8.589 0.183 RESID 109 (R): N 121.726 121.726 119.339 2.387 RESID 109 (R): HA 4.006 4.006 4.015 -0.009 RESID 109 (R): C 177.785 177.785 178.054 -0.269 RESID 109 (R): CA 59.342 59.342 58.810 0.531 RESID 109 (R): CB 29.798 29.798 29.521 0.277 RESID 109 (R): H 7.865 7.865 7.782 0.083 RESID 110 (L): N 121.486 121.486 119.145 2.341 RESID 110 (L): HA 4.094 4.094 3.937 0.157 RESID 110 (L): C 178.537 178.537 179.019 -0.482 RESID 110 (L): CA 57.841 57.841 58.026 -0.185 RESID 110 (L): CB 40.821 40.821 41.758 -0.938 RESID 110 (L): H 7.338 7.338 7.546 -0.208 RESID 111 (F): N 115.883 115.883 118.194 -2.311 RESID 111 (F): HA 4.316 4.316 4.100 0.216 RESID 111 (F): C 175.369 175.369 177.773 -2.404 RESID 111 (F): CA 59.079 59.079 61.307 -2.228 RESID 111 (F): CB 38.511 38.511 38.556 -0.045 RESID 111 (F): H 7.584 7.584 8.419 -0.835 RESID 112 (S): N 111.693 111.693 112.817 -1.124 RESID 112 (S): HA 4.329 4.329 4.397 -0.068 RESID 112 (S): C 173.353 173.353 174.968 -1.615 RESID 112 (S): CA 59.050 59.050 59.799 -0.749 RESID 112 (S): CB 63.841 63.841 63.810 0.031 RESID 112 (S): H 7.554 7.554 8.295 -0.741 RESID 113 (G): N 109.665 109.665 108.394 1.271 RESID 113 (G): C 173.407 173.407 174.371 -0.964 RESID 113 (G): CA 45.374 45.374 44.853 0.521 RESID 113 (G): H 7.781 7.781 7.830 -0.049 RESID 114 (E): N 121.028 121.028 121.890 -0.862 RESID 114 (E): HA 4.002 4.002 4.069 -0.067 RESID 114 (E): C 175.971 175.971 176.789 -0.818 RESID 114 (E): CA 58.310 58.310 57.945 0.365 RESID 114 (E): CB 30.164 30.164 29.921 0.243 RESID 114 (E): H 8.414 8.414 8.359 0.055 RESID 115 (Y): N 118.828 118.828 115.467 3.361 RESID 115 (Y): HA 4.312 4.312 4.570 -0.258 RESID 115 (Y): C 175.248 175.248 178.433 -3.185 RESID 115 (Y): CA 59.734 59.734 59.208 0.526 RESID 115 (Y): CB 38.371 38.371 38.312 0.059 RESID 115 (Y): H 7.939 7.939 7.868 0.071 RESID 116 (I): N 120.412 120.412 121.619 -1.207 RESID 116 (I): HA 3.743 3.743 3.728 0.015 RESID 116 (I): C 175.591 175.591 177.891 -2.300 RESID 116 (I): CA 62.136 62.136 63.705 -1.569 RESID 116 (I): CB 37.227 37.227 36.505 0.722 RESID 116 (I): H 7.892 7.892 8.085 -0.193 RESID 117 (S): N 117.142 117.142 114.533 2.609 RESID 117 (S): HA 4.141 4.141 4.089 0.052 RESID 117 (S): C 174.795 174.795 175.615 -0.820 RESID 117 (S): CA 60.437 60.437 61.467 -1.030 RESID 117 (S): CB 62.987 62.987 62.723 0.264 RESID 117 (S): H 8.127 8.127 8.698 -0.571 RESID 118 (T): N 115.779 115.779 113.883 1.896 RESID 118 (T): HA 3.987 3.987 4.143 -0.156 RESID 118 (T): C 174.025 174.025 175.880 -1.855 RESID 118 (T): CA 64.026 64.026 64.023 0.003 RESID 118 (T): CB 68.953 68.953 69.035 -0.082 RESID 118 (T): H 7.872 7.872 7.409 0.463 RESID 119 (L): N 122.845 122.845 122.343 0.502 RESID 119 (L): HA 4.048 4.048 3.687 0.361 RESID 119 (L): C 176.246 176.246 175.928 0.318 RESID 119 (L): CA 56.081 56.081 57.395 -1.314 RESID 119 (L): CB 42.205 42.205 42.394 -0.189 RESID 119 (L): H 7.679 7.679 7.796 -0.117 RESID 120 (M): N 117.447 117.447 112.765 4.682 RESID 120 (M): HA 4.243 4.243 4.534 -0.291 RESID 120 (M): C 174.594 174.594 175.436 -0.842 RESID 120 (M): CA 55.470 55.470 55.872 -0.402 RESID 120 (M): CB 32.606 32.606 33.705 -1.099 RESID 120 (M): H 7.812 7.812 7.954 -0.142 RESID 121 (K): N 121.578 121.578 118.470 3.108 RESID 121 (K): HA 4.235 4.235 4.471 -0.236 RESID 121 (K): C 174.539 174.539 177.140 -2.601 RESID 121 (K): CA 56.481 56.481 56.855 -0.374 RESID 121 (K): CB 32.966 32.966 33.953 -0.987 RESID 121 (K): H 7.790 7.790 8.388 -0.598 N HA C CA CB H RESID 3 (E): -1.646 -0.204 0.079 0.977 -0.412 0.114 RESID 4 (Y): -2.460 -0.074 -1.251 -1.401 -0.204 -0.389 RESID 5 (S): 1.549 -0.414 -0.290 0.755 -1.640 -0.351 RESID 6 (P): ----- 0.028 ----- 0.488 0.029 ----- RESID 8 (R): ----- -0.263 ----- 0.323 0.500 ----- RESID 9 (H): -1.091 -0.008 -1.716 -0.658 0.872 -1.130 RESID 10 (D): 2.116 0.006 -1.859 0.624 -0.171 0.239 RESID 11 (V): -0.990 -0.408 -2.665 0.347 0.422 0.316 RESID 12 (A): -0.688 -0.176 0.023 -0.325 -0.785 -1.203 RESID 13 (Q): 0.933 -0.101 -2.245 -0.553 -0.638 -0.132 RESID 14 (L): -1.273 -0.632 -1.636 -0.503 -0.009 -0.854 RESID 15 (K): 2.513 -0.690 -2.845 1.283 1.232 0.613 RESID 16 (F): -2.665 -0.017 0.167 -1.671 -0.574 -0.817 RESID 17 (L): 2.040 -0.396 -0.933 -1.312 0.467 -0.650 RESID 18 (C): -2.254 -0.016 -0.481 1.877 1.150 0.454 RESID 19 (E): 2.829 -0.118 -2.815 0.114 0.184 -0.099 RESID 20 (S): 1.036 -0.141 -1.786 0.495 -0.562 -0.415 RESID 21 (L): -2.978 -0.120 -2.065 -0.623 -0.391 -0.512 RESID 22 (Y): -0.616 0.069 -2.319 1.281 -0.651 -1.736 RESID 23 (D): 0.062 -0.191 0.239 -0.490 -0.829 0.639 RESID 24 (E): 1.060 0.042 -0.672 -0.812 -0.380 -0.223 RESID 25 (G): 3.201 ----- -2.624 -0.023 ----- -0.370 RESID 26 (I): -0.748 0.013 -0.144 -1.011 -1.002 0.623 RESID 27 (A): 0.836 -0.062 -1.420 -0.573 -0.245 -0.597 RESID 28 (T): 2.339 -0.504 -2.499 1.446 -0.292 -0.415 RESID 29 (L): -0.654 -0.448 -0.586 -0.794 0.079 -0.900 RESID 30 (G): ----- ----- ----- 0.357 ----- ----- RESID 31 (D): -1.994 -0.146 0.116 2.370 1.695 0.172 RESID 32 (S): -0.877 -0.569 3.486 1.962 1.327 0.582 RESID 33 (H): ----- 0.089 ----- -1.978 0.414 ----- RESID 34 (H): 0.946 -0.044 ----- -0.639 0.083 -0.469 RESID 35 (G): 2.353 ----- -1.656 -0.927 ----- -0.679 RESID 36 (W): 0.883 -0.256 -0.887 -1.178 -1.052 -0.192 RESID 37 (V): 10.660 -0.611 -0.978 1.084 -1.055 0.205 RESID 38 (N): 1.513 -0.591 -2.212 1.300 0.884 -1.041 RESID 39 (D): -5.287 -0.108 -3.018 -3.751 -0.021 -0.023 RESID 40 (P): ----- -0.214 ----- -1.082 1.053 ----- RESID 41 (T): 3.588 -0.021 -1.511 -0.272 0.927 0.235 RESID 42 (S): 0.541 -0.025 -3.075 -0.098 -0.099 -0.240 RESID 43 (A): -6.174 0.047 -0.652 -0.271 -0.113 -0.414 RESID 44 (V): -3.589 0.083 -1.183 -0.358 0.117 0.204 RESID 45 (N): 4.632 0.035 -1.748 0.361 -0.613 -0.604 RESID 46 (L): 1.837 0.005 -0.836 -0.110 -0.876 -0.364 RESID 47 (Q): 0.223 0.079 -0.878 -0.649 -0.495 -0.200 RESID 48 (L): 3.512 -0.085 -1.311 -0.653 0.065 -1.095 RESID 49 (N): 0.569 -0.099 -0.166 -0.396 -0.537 -0.160 RESID 50 (D): -0.356 -0.098 -1.079 -0.458 -0.384 -0.502 RESID 51 (L): 4.026 -0.066 -1.525 -0.008 -0.122 -0.815 RESID 52 (I): -1.223 -0.177 -1.795 0.454 0.685 -0.503 RESID 53 (E): -1.598 -0.027 -0.638 -0.584 -0.266 0.000 RESID 54 (H): 0.053 0.044 -0.761 -0.779 0.248 -0.382 RESID 55 (I): 1.525 -0.428 -1.693 0.178 -0.932 -0.245 RESID 56 (A): -0.115 -0.088 0.059 0.057 -0.356 0.520 RESID 57 (S): -1.498 -0.002 -1.045 -0.435 -0.457 -0.682 RESID 58 (F): 0.876 -0.420 -0.111 2.965 0.580 0.215 RESID 59 (V): 0.371 0.479 -2.595 -0.795 0.137 0.428 RESID 60 (M): 1.290 0.029 -1.121 -0.569 -0.585 -0.696 RESID 61 (S): -2.186 -0.167 ----- 0.121 -0.533 -0.604 RESID 62 (F): 2.300 -0.522 ----- 0.316 1.423 -0.261 RESID 63 (K): -0.934 -0.019 -0.954 -0.102 1.253 0.021 RESID 64 (I): -0.969 -0.324 -1.828 -0.421 0.251 -0.611 RESID 65 (K): 1.278 -0.464 -2.202 0.575 -0.411 -1.091 RESID 66 (Y): -1.114 0.205 -0.235 -1.289 -1.867 -0.361 RESID 67 (P): ----- 0.186 ----- -0.326 -0.116 ----- RESID 68 (D): -0.649 0.251 -1.483 -1.432 0.054 0.006 RESID 69 (D): 3.829 0.610 -1.792 0.979 -1.076 -0.274 RESID 70 (G): -0.816 ----- -1.135 -0.011 ----- -0.076 RESID 71 (D): -0.458 -0.200 -0.716 0.095 -1.223 0.589 RESID 72 (L): -1.725 0.069 -1.249 -0.790 0.175 0.342 RESID 73 (S): -1.262 -0.081 -1.699 0.400 0.154 -0.296 RESID 74 (E): -2.730 0.036 -0.783 -0.468 -0.216 1.189 RESID 75 (L): 1.742 0.020 -0.816 -0.252 0.209 -1.130 RESID 76 (V): -1.003 0.016 -1.855 0.351 0.255 -0.356 RESID 77 (E): -1.024 -0.137 -1.498 0.804 -0.062 -0.644 RESID 78 (E): 1.615 0.001 -2.562 0.042 0.278 -0.283 RESID 79 (Y): -1.053 0.131 0.375 -0.649 0.291 -0.151 RESID 80 (L): 3.902 -0.157 -1.639 0.109 -0.328 0.186 RESID 81 (D): 2.264 0.012 -0.664 -0.184 0.100 -0.437 RESID 82 (D): 1.028 0.004 -0.288 0.020 -0.283 0.358 RESID 83 (T): 2.079 -0.108 -2.847 0.216 -0.894 -0.388 RESID 84 (Y): -1.176 -0.332 0.333 0.111 0.246 -0.303 RESID 85 (T): 0.272 -0.142 -1.978 0.173 0.093 0.243 RESID 86 (L): -0.681 -0.376 -3.480 0.537 1.282 -0.949 RESID 87 (F): -3.981 -0.176 -2.725 0.725 0.714 -0.761 RESID 88 (S): -0.316 0.124 -1.433 -1.579 -0.008 -0.278 RESID 89 (S): -1.954 -0.087 -2.072 -0.385 1.649 -0.367 RESID 90 (Y): -2.871 0.023 -2.094 -2.412 -1.067 0.325 RESID 91 (G): 6.891 ----- -2.988 0.978 ----- -0.177 RESID 92 (I): -2.842 0.197 -1.715 -0.643 1.673 -0.265 RESID 93 (N): -0.800 -0.009 -2.071 -0.887 -0.552 0.234 RESID 94 (D): -3.862 0.023 ----- 0.160 -0.475 -0.313 RESID 95 (P): ----- -0.083 ----- 0.440 -0.121 ----- RESID 96 (E): -0.306 -0.129 -1.313 0.588 0.025 -0.453 RESID 97 (L): 1.857 0.152 -1.770 -0.312 -0.067 -0.636 RESID 98 (Q): 0.055 -0.039 -1.097 -0.089 0.161 -0.472 RESID 99 (R): -1.004 -0.204 -2.420 0.811 0.444 -0.168 RESID 100 (W): -2.549 -0.308 -2.539 -0.346 -0.095 -1.231 RESID 101 (Q): -0.949 -0.303 -1.361 -0.397 -0.128 -0.446 RESID 102 (K): -0.058 -0.114 -0.640 -0.240 -0.627 -0.046 RESID 103 (T): 4.548 -0.140 -1.895 -1.273 -1.206 0.082 RESID 104 (K): 2.173 -0.234 -1.728 1.573 -0.812 0.888 RESID 105 (E): -1.085 -0.280 -0.938 0.249 -0.059 0.477 RESID 106 (R): 1.121 -0.249 -1.116 0.929 0.802 -0.429 RESID 107 (L): 0.453 -0.123 -2.394 -0.325 -0.562 0.304 RESID 108 (F): 0.971 -0.359 -0.004 -0.829 -1.368 0.183 RESID 109 (R): 2.387 -0.009 -0.269 0.531 0.277 0.083 RESID 110 (L): 2.341 0.157 -0.482 -0.185 -0.938 -0.208 RESID 111 (F): -2.311 0.216 -2.404 -2.228 -0.045 -0.835 RESID 112 (S): -1.124 -0.068 -1.615 -0.749 0.031 -0.741 RESID 113 (G): 1.271 ----- -0.964 0.521 ----- -0.049 RESID 114 (E): -0.862 -0.067 -0.818 0.365 0.243 0.055 RESID 115 (Y): 3.361 -0.258 -3.185 0.526 0.059 0.071 RESID 116 (I): -1.207 0.015 -2.300 -1.569 0.722 -0.193 RESID 117 (S): 2.609 0.052 -0.820 -1.030 0.264 -0.571 RESID 118 (T): 1.896 -0.156 -1.855 0.003 -0.082 0.463 RESID 119 (L): 0.502 0.361 0.318 -1.314 -0.189 -0.117 RESID 120 (M): 4.682 -0.291 -0.842 -0.402 -1.099 -0.142 RESID 121 (K): 3.108 -0.236 -2.601 -0.374 -0.987 -0.598 DATA CS_STAT_INFO N RMS: 2.449 ppm Count: 112 Average Difference: -0.271 +/- 2.444 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 125 Average Difference: 0.110 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.688 ppm Count: 108 Average Difference: 1.340 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 0.967 ppm Count: 119 Average Difference: 0.148 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 0.705 ppm Count: 113 Average Difference: 0.068 +/- 0.705 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 112 Average Difference: 0.235 +/- 0.496 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 122.389 0.560 RESID 2 (D): HA 4.444 4.444 4.750 -0.306 RESID 2 (D): C 174.891 174.891 174.468 0.423 RESID 2 (D): CA 53.622 53.622 53.429 0.193 RESID 2 (D): CB 41.319 41.319 41.565 -0.246 RESID 2 (D): H 8.386 8.386 8.552 -0.166 RESID 3 (E): N 119.296 119.296 119.187 0.109 RESID 3 (E): HA 3.864 3.864 4.476 -0.612 RESID 3 (E): C 175.006 175.006 175.386 -0.380 RESID 3 (E): CA 58.073 58.073 55.658 2.415 RESID 3 (E): CB 29.567 29.567 30.245 -0.678 RESID 3 (E): H 8.601 8.601 8.368 0.233 RESID 4 (Y): N 118.038 118.038 121.943 -3.905 RESID 4 (Y): HA 4.453 4.453 4.333 0.120 RESID 4 (Y): C 174.761 174.761 176.389 -1.628 RESID 4 (Y): CA 57.574 57.574 60.203 -2.629 RESID 4 (Y): CB 38.995 38.995 38.699 0.296 RESID 4 (Y): H 8.049 8.049 8.496 -0.447 RESID 5 (S): N 118.519 118.519 114.397 4.122 RESID 5 (S): HA 4.444 4.444 4.883 -0.439 RESID 5 (S): C 171.907 171.907 172.327 -0.420 RESID 5 (S): CA 57.173 57.173 55.620 1.553 RESID 5 (S): CB 62.104 62.104 63.911 -1.807 RESID 5 (S): H 7.759 7.759 7.918 -0.159 RESID 6 (P): HA 4.444 4.444 4.665 -0.221 RESID 6 (P): CA 63.597 63.597 63.189 0.408 RESID 6 (P): CB 32.048 32.048 32.438 -0.390 RESID 8 (R): HA 3.788 3.788 4.052 -0.264 RESID 8 (R): CA 59.500 59.500 60.040 -0.540 RESID 8 (R): CB 29.581 29.581 29.495 0.085 RESID 9 (H): N 118.064 118.064 119.236 -1.172 RESID 9 (H): HA 4.282 4.282 4.344 -0.062 RESID 9 (H): C 176.264 176.264 177.593 -1.329 RESID 9 (H): CA 59.043 59.043 59.913 -0.871 RESID 9 (H): CB 30.389 30.389 29.638 0.751 RESID 9 (H): H 7.291 7.291 8.129 -0.838 RESID 10 (D): N 122.089 122.089 120.161 1.928 RESID 10 (D): HA 4.583 4.583 4.875 -0.292 RESID 10 (D): C 177.261 177.261 179.366 -2.105 RESID 10 (D): CA 57.872 57.872 58.367 -0.495 RESID 10 (D): CB 40.569 40.569 40.831 -0.262 RESID 10 (D): H 8.221 8.221 9.101 -0.880 RESID 11 (V): N 119.318 119.318 120.509 -1.191 RESID 11 (V): HA 3.487 3.487 3.916 -0.429 RESID 11 (V): C 175.661 175.661 178.191 -2.530 RESID 11 (V): CA 66.879 66.879 67.062 -0.183 RESID 11 (V): CB 31.426 31.426 31.555 -0.129 RESID 11 (V): H 8.850 8.850 8.192 0.658 RESID 12 (A): N 121.749 121.749 121.802 -0.053 RESID 12 (A): HA 3.769 3.769 3.813 -0.044 RESID 12 (A): C 179.484 179.484 179.779 -0.295 RESID 12 (A): CA 55.268 55.268 55.512 -0.244 RESID 12 (A): CB 17.742 17.742 18.114 -0.372 RESID 12 (A): H 7.676 7.676 8.835 -1.159 RESID 13 (Q): N 119.544 119.544 119.127 0.417 RESID 13 (Q): HA 4.007 4.007 3.989 0.018 RESID 13 (Q): C 176.075 176.075 178.490 -2.415 RESID 13 (Q): CA 58.232 58.232 59.550 -1.318 RESID 13 (Q): CB 27.750 27.750 28.543 -0.793 RESID 13 (Q): H 8.151 8.151 8.989 -0.838 RESID 14 (L): N 121.127 121.127 120.811 0.316 RESID 14 (L): HA 3.556 3.556 4.149 -0.593 RESID 14 (L): C 176.935 176.935 178.379 -1.444 RESID 14 (L): CA 57.724 57.724 58.078 -0.354 RESID 14 (L): CB 41.687 41.687 41.436 0.251 RESID 14 (L): H 7.889 7.889 8.636 -0.747 RESID 15 (K): N 120.458 120.458 119.610 0.848 RESID 15 (K): HA 2.662 2.662 2.235 0.427 RESID 15 (K): C 176.022 176.022 178.351 -2.329 RESID 15 (K): CA 60.038 60.038 59.228 0.809 RESID 15 (K): CB 32.211 32.211 31.474 0.737 RESID 15 (K): H 8.174 8.174 8.025 0.149 RESID 16 (F): N 119.257 119.257 118.691 0.566 RESID 16 (F): HA 4.187 4.187 4.138 0.049 RESID 16 (F): C 177.917 177.917 178.331 -0.414 RESID 16 (F): CA 60.330 60.330 61.526 -1.196 RESID 16 (F): CB 38.494 38.494 38.331 0.163 RESID 16 (F): H 7.855 7.855 8.624 -0.769 RESID 17 (L): N 121.489 121.489 120.461 1.028 RESID 17 (L): HA 3.598 3.598 4.078 -0.480 RESID 17 (L): C 177.988 177.988 179.069 -1.081 RESID 17 (L): CA 57.962 57.962 58.497 -0.535 RESID 17 (L): CB 41.698 41.698 40.621 1.077 RESID 17 (L): H 8.560 8.560 8.910 -0.350 RESID 18 (C): N 116.216 116.216 118.580 -2.364 RESID 18 (C): HA 4.235 4.235 4.139 0.096 RESID 18 (C): C 176.987 176.987 177.411 -0.424 RESID 18 (C): CA 65.574 65.574 63.685 1.889 RESID 18 (C): CB 27.304 27.304 25.820 1.484 RESID 18 (C): H 8.194 8.194 8.295 -0.101 RESID 19 (E): N 123.947 123.947 120.504 3.443 RESID 19 (E): HA 3.885 3.885 4.157 -0.272 RESID 19 (E): C 176.436 176.436 179.472 -3.036 RESID 19 (E): CA 59.886 59.886 59.965 -0.079 RESID 19 (E): CB 29.281 29.281 29.302 -0.021 RESID 19 (E): H 8.842 8.842 8.760 0.082 RESID 20 (S): N 116.500 116.500 116.399 0.101 RESID 20 (S): HA 4.056 4.056 4.268 -0.212 RESID 20 (S): C 174.835 174.835 176.843 -2.008 RESID 20 (S): CA 61.729 61.729 62.538 -0.809 RESID 20 (S): CB 62.360 62.360 63.224 -0.863 RESID 20 (S): H 8.198 8.198 8.756 -0.558 RESID 21 (L): N 121.186 121.186 123.278 -2.092 RESID 21 (L): HA 3.911 3.911 4.067 -0.156 RESID 21 (L): C 175.905 175.905 178.120 -2.215 RESID 21 (L): CA 57.953 57.953 58.386 -0.433 RESID 21 (L): CB 41.609 41.609 42.163 -0.554 RESID 21 (L): H 7.970 7.970 8.685 -0.715 RESID 22 (Y): N 119.690 119.690 121.039 -1.349 RESID 22 (Y): HA 4.318 4.318 4.592 -0.274 RESID 22 (Y): C 175.453 175.453 177.999 -2.546 RESID 22 (Y): CA 62.240 62.240 61.890 0.350 RESID 22 (Y): CB 37.143 37.143 38.296 -1.153 RESID 22 (Y): H 7.473 7.473 8.992 -1.518 RESID 23 (D): N 118.291 118.291 118.618 -0.327 RESID 23 (D): HA 4.047 4.047 4.296 -0.249 RESID 23 (D): C 178.796 178.796 178.865 -0.069 RESID 23 (D): CA 57.284 57.284 58.564 -1.280 RESID 23 (D): CB 39.883 39.883 40.817 -0.934 RESID 23 (D): H 8.249 8.249 8.513 -0.264 RESID 24 (E): N 120.605 120.605 119.576 1.029 RESID 24 (E): HA 3.931 3.931 3.984 -0.053 RESID 24 (E): C 178.457 178.457 179.287 -0.830 RESID 24 (E): CA 58.561 58.561 58.936 -0.375 RESID 24 (E): CB 28.922 28.922 29.142 -0.220 RESID 24 (E): H 8.347 8.347 8.172 0.175 RESID 25 (G): N 111.777 111.777 109.439 2.338 RESID 25 (G): C 173.906 173.906 176.416 -2.510 RESID 25 (G): CA 47.468 47.468 47.366 0.102 RESID 25 (G): H 8.701 8.701 8.929 -0.228 RESID 26 (I): N 122.263 122.263 122.992 -0.729 RESID 26 (I): HA 3.757 3.757 3.657 0.100 RESID 26 (I): C 178.116 178.116 178.363 -0.247 RESID 26 (I): CA 62.231 62.231 63.535 -1.304 RESID 26 (I): CB 35.688 35.688 36.577 -0.889 RESID 26 (I): H 8.717 8.717 8.564 0.153 RESID 27 (A): N 122.092 122.092 122.001 0.091 RESID 27 (A): HA 3.960 3.960 3.982 -0.022 RESID 27 (A): C 178.428 178.428 180.031 -1.603 RESID 27 (A): CA 54.493 54.493 55.494 -1.001 RESID 27 (A): CB 18.050 18.050 18.289 -0.239 RESID 27 (A): H 7.672 7.672 8.019 -0.347 RESID 28 (T): N 115.031 115.031 116.432 -1.401 RESID 28 (T): HA 3.734 3.734 4.123 -0.389 RESID 28 (T): C 174.403 174.403 176.303 -1.900 RESID 28 (T): CA 65.750 65.750 66.690 -0.940 RESID 28 (T): CB 68.530 68.530 69.049 -0.519 RESID 28 (T): H 7.554 7.554 8.023 -0.469 RESID 29 (L): N 121.356 121.356 119.456 1.900 RESID 29 (L): HA 3.810 3.810 4.238 -0.428 RESID 29 (L): C 176.694 176.694 178.636 -1.942 RESID 29 (L): CA 56.494 56.494 57.138 -0.644 RESID 29 (L): CB 42.179 42.179 41.712 0.468 RESID 29 (L): H 7.580 7.580 8.641 -1.061 RESID 30 (G): CA 44.903 44.903 45.113 -0.210 RESID 31 (D): N 119.983 119.983 122.249 -2.266 RESID 31 (D): HA 4.563 4.563 4.688 -0.125 RESID 31 (D): C 175.609 175.609 174.849 0.760 RESID 31 (D): CA 53.883 53.883 53.454 0.429 RESID 31 (D): CB 41.558 41.558 42.123 -0.565 RESID 31 (D): H 8.017 8.017 7.856 0.161 RESID 32 (S): N 118.027 118.027 119.570 -1.543 RESID 32 (S): HA 4.191 4.191 4.679 -0.488 RESID 32 (S): C 178.747 178.747 175.631 3.116 RESID 32 (S): CA 59.247 59.247 57.027 2.220 RESID 32 (S): CB 63.224 63.224 65.097 -1.873 RESID 32 (S): H 8.284 8.284 8.496 -0.212 RESID 33 (H): HA 4.345 4.345 4.141 0.204 RESID 33 (H): CA 57.029 57.029 58.918 -1.889 RESID 33 (H): CB 29.559 29.559 29.703 -0.144 RESID 34 (H): N 117.885 117.885 114.577 3.308 RESID 34 (H): HA 4.484 4.484 4.818 -0.334 RESID 34 (H): CA 55.947 55.947 55.297 0.650 RESID 34 (H): CB 29.767 29.767 29.388 0.379 RESID 34 (H): H 7.896 7.896 7.629 0.267 RESID 35 (G): N 108.681 108.681 107.339 1.342 RESID 35 (G): C 172.466 172.466 174.518 -2.052 RESID 35 (G): CA 45.299 45.299 46.336 -1.037 RESID 35 (G): H 7.864 7.864 8.553 -0.689 RESID 36 (W): N 120.973 120.973 119.878 1.095 RESID 36 (W): HA 4.494 4.494 4.865 -0.371 RESID 36 (W): C 174.594 174.594 175.676 -1.082 RESID 36 (W): CA 57.866 57.866 58.417 -0.551 RESID 36 (W): CB 29.587 29.587 30.722 -1.135 RESID 36 (W): H 7.809 7.809 8.255 -0.446 RESID 37 (V): N 122.778 122.778 112.348 10.430 RESID 37 (V): HA 3.787 3.787 4.570 -0.783 RESID 37 (V): C 173.396 173.396 174.734 -1.338 RESID 37 (V): CA 61.284 61.284 59.389 1.895 RESID 37 (V): CB 33.534 33.534 34.919 -1.385 RESID 37 (V): H 7.712 7.712 7.942 -0.230 RESID 38 (N): N 121.869 121.869 119.749 2.120 RESID 38 (N): HA 4.235 4.235 4.795 -0.560 RESID 38 (N): C 172.186 172.186 174.337 -2.151 RESID 38 (N): CA 54.070 54.070 52.516 1.554 RESID 38 (N): CB 40.629 40.629 40.889 -0.260 RESID 38 (N): H 7.768 7.768 8.788 -1.020 RESID 39 (D): N 123.332 123.332 126.615 -3.283 RESID 39 (D): HA 4.859 4.859 4.958 -0.099 RESID 39 (D): C 173.301 173.301 176.740 -3.439 RESID 39 (D): CA 49.860 49.860 52.914 -3.054 RESID 39 (D): CB 41.708 41.708 42.253 -0.545 RESID 39 (D): H 8.300 8.300 8.778 -0.478 RESID 40 (P): HA 4.156 4.156 4.670 -0.514 RESID 40 (P): CA 63.934 63.934 65.135 -1.201 RESID 40 (P): CB 32.892 32.892 32.371 0.521 RESID 41 (T): N 107.824 107.824 106.427 1.397 RESID 41 (T): HA 4.191 4.191 4.427 -0.236 RESID 41 (T): C 173.405 173.405 174.836 -1.431 RESID 41 (T): CA 61.283 61.283 60.614 0.669 RESID 41 (T): CB 69.351 69.351 68.747 0.604 RESID 41 (T): H 7.923 7.923 8.154 -0.231 RESID 42 (S): N 118.745 118.745 118.330 0.415 RESID 42 (S): HA 4.187 4.187 4.382 -0.195 RESID 42 (S): C 172.750 172.750 175.832 -3.082 RESID 42 (S): CA 58.320 58.320 57.539 0.781 RESID 42 (S): CB 64.569 64.569 64.784 -0.215 RESID 42 (S): H 7.705 7.705 8.151 -0.446 RESID 43 (A): N 124.591 124.591 130.626 -6.035 RESID 43 (A): HA 3.960 3.960 4.054 -0.094 RESID 43 (A): C 178.795 178.795 179.396 -0.601 RESID 43 (A): CA 55.136 55.136 55.200 -0.064 RESID 43 (A): CB 18.144 18.144 18.465 -0.321 RESID 43 (A): H 8.540 8.540 9.083 -0.543 RESID 44 (V): N 115.734 115.734 116.147 -0.413 RESID 44 (V): HA 3.719 3.719 3.468 0.251 RESID 44 (V): C 176.057 176.057 177.576 -1.519 RESID 44 (V): CA 64.702 64.702 66.180 -1.478 RESID 44 (V): CB 31.735 31.735 31.221 0.514 RESID 44 (V): H 7.836 7.836 7.569 0.267 RESID 45 (N): N 123.038 123.038 118.325 4.713 RESID 45 (N): HA 4.044 4.044 3.987 0.057 RESID 45 (N): C 176.022 176.022 177.800 -1.778 RESID 45 (N): CA 56.835 56.835 56.482 0.353 RESID 45 (N): CB 37.721 37.721 37.807 -0.086 RESID 45 (N): H 7.709 7.709 8.109 -0.400 RESID 46 (L): N 122.005 122.005 120.859 1.146 RESID 46 (L): HA 3.926 3.926 3.848 0.078 RESID 46 (L): C 178.192 178.192 178.965 -0.773 RESID 46 (L): CA 58.043 58.043 58.513 -0.470 RESID 46 (L): CB 40.830 40.830 41.459 -0.629 RESID 46 (L): H 8.239 8.239 8.734 -0.495 RESID 47 (Q): N 119.394 119.394 118.479 0.915 RESID 47 (Q): HA 3.971 3.971 3.868 0.103 RESID 47 (Q): C 177.762 177.762 178.787 -1.025 RESID 47 (Q): CA 58.691 58.691 59.269 -0.578 RESID 47 (Q): CB 28.127 28.127 28.643 -0.516 RESID 47 (Q): H 7.825 7.825 7.953 -0.128 RESID 48 (L): N 122.808 122.808 118.779 4.029 RESID 48 (L): HA 3.743 3.743 3.838 -0.095 RESID 48 (L): C 177.366 177.366 178.591 -1.225 RESID 48 (L): CA 58.274 58.274 58.836 -0.562 RESID 48 (L): CB 41.459 41.459 41.150 0.309 RESID 48 (L): H 7.625 7.625 8.495 -0.870 RESID 49 (N): N 117.784 117.784 117.757 0.027 RESID 49 (N): HA 4.286 4.286 4.397 -0.111 RESID 49 (N): C 176.893 176.893 177.088 -0.195 RESID 49 (N): CA 56.136 56.136 56.777 -0.641 RESID 49 (N): CB 37.610 37.610 38.349 -0.739 RESID 49 (N): H 7.797 7.797 8.521 -0.725 RESID 50 (D): N 120.887 120.887 121.361 -0.474 RESID 50 (D): HA 4.304 4.304 4.419 -0.115 RESID 50 (D): C 177.452 177.452 178.487 -1.035 RESID 50 (D): CA 57.387 57.387 57.288 0.099 RESID 50 (D): CB 40.590 40.590 41.078 -0.488 RESID 50 (D): H 7.868 7.868 8.463 -0.595 RESID 51 (L): N 123.117 123.117 120.892 2.225 RESID 51 (L): HA 4.158 4.158 3.820 0.338 RESID 51 (L): C 177.345 177.345 179.166 -1.821 RESID 51 (L): CA 57.964 57.964 59.146 -1.182 RESID 51 (L): CB 41.001 41.001 42.075 -1.074 RESID 51 (L): H 7.627 7.627 8.263 -0.636 RESID 52 (I): N 120.007 120.007 118.527 1.480 RESID 52 (I): HA 3.367 3.367 3.597 -0.230 RESID 52 (I): C 176.246 176.246 178.047 -1.801 RESID 52 (I): CA 67.020 67.020 65.948 1.072 RESID 52 (I): CB 38.182 38.182 37.639 0.543 RESID 52 (I): H 8.309 8.309 8.777 -0.468 RESID 53 (E): N 117.619 117.619 118.817 -1.198 RESID 53 (E): HA 3.931 3.931 3.957 -0.026 RESID 53 (E): C 178.193 178.193 178.907 -0.714 RESID 53 (E): CA 59.453 59.453 59.798 -0.345 RESID 53 (E): CB 29.348 29.348 29.459 -0.111 RESID 53 (E): H 7.965 7.965 7.957 0.008 RESID 54 (H): N 120.335 120.335 120.479 -0.144 RESID 54 (H): HA 4.312 4.312 4.296 0.016 RESID 54 (H): C 177.331 177.331 177.893 -0.562 RESID 54 (H): CA 59.562 59.562 59.983 -0.422 RESID 54 (H): CB 30.197 30.197 29.899 0.298 RESID 54 (H): H 8.117 8.117 8.550 -0.433 RESID 55 (I): N 120.694 120.694 119.192 1.502 RESID 55 (I): HA 3.439 3.439 3.754 -0.315 RESID 55 (I): C 176.281 176.281 177.840 -1.559 RESID 55 (I): CA 65.951 65.951 65.078 0.873 RESID 55 (I): CB 37.029 37.029 37.736 -0.707 RESID 55 (I): H 8.655 8.655 8.733 -0.078 RESID 56 (A): N 123.896 123.896 124.472 -0.576 RESID 56 (A): HA 3.761 3.761 3.866 -0.105 RESID 56 (A): C 179.581 179.581 179.573 0.008 RESID 56 (A): CA 55.612 55.612 55.709 -0.097 RESID 56 (A): CB 17.649 17.649 17.895 -0.246 RESID 56 (A): H 9.063 9.063 8.935 0.128 RESID 57 (S): N 114.014 114.014 114.912 -0.898 RESID 57 (S): HA 4.165 4.165 4.252 -0.087 RESID 57 (S): C 175.540 175.540 176.788 -1.248 RESID 57 (S): CA 61.491 61.491 61.724 -0.232 RESID 57 (S): CB 62.640 62.640 62.645 -0.006 RESID 57 (S): H 7.918 7.918 8.597 -0.679 RESID 58 (F): N 125.013 125.013 123.847 1.166 RESID 58 (F): HA 4.018 4.018 4.301 -0.283 RESID 58 (F): C 177.343 177.343 176.860 0.483 RESID 58 (F): CA 61.676 61.676 61.208 0.468 RESID 58 (F): CB 39.184 39.184 38.997 0.187 RESID 58 (F): H 8.024 8.024 7.549 0.475 RESID 59 (V): N 120.373 120.373 120.979 -0.606 RESID 59 (V): HA 3.657 3.657 3.297 0.360 RESID 59 (V): C 175.403 175.403 178.103 -2.700 RESID 59 (V): CA 66.102 66.102 67.243 -1.141 RESID 59 (V): CB 31.438 31.438 31.599 -0.161 RESID 59 (V): H 9.263 9.263 8.869 0.394 RESID 60 (M): N 120.360 120.360 118.658 1.702 RESID 60 (M): HA 4.002 4.002 3.879 0.123 RESID 60 (M): C 177.417 177.417 178.728 -1.311 RESID 60 (M): CA 59.396 59.396 59.541 -0.145 RESID 60 (M): CB 31.986 31.986 32.605 -0.619 RESID 60 (M): H 7.826 7.826 9.047 -1.221 RESID 61 (S): N 113.289 113.289 114.454 -1.165 RESID 61 (S): HA 4.035 4.035 4.210 -0.175 RESID 61 (S): CA 61.619 61.619 61.147 0.472 RESID 61 (S): CB 62.600 62.600 62.719 -0.119 RESID 61 (S): H 7.230 7.230 7.821 -0.591 RESID 62 (F): N 126.395 126.395 123.633 2.762 RESID 62 (F): HA 3.641 3.641 3.852 -0.211 RESID 62 (F): CA 61.944 61.944 62.440 -0.496 RESID 62 (F): CB 40.462 40.462 38.829 1.633 RESID 62 (F): H 8.681 8.681 8.686 -0.005 RESID 63 (K): N 116.676 116.676 115.427 1.249 RESID 63 (K): HA 4.032 4.032 4.098 -0.066 RESID 63 (K): C 177.262 177.262 177.744 -0.482 RESID 63 (K): CA 58.688 58.688 58.833 -0.145 RESID 63 (K): CB 32.849 32.849 32.123 0.726 RESID 63 (K): H 8.585 8.585 8.543 0.042 RESID 64 (I): N 117.020 117.020 116.871 0.149 RESID 64 (I): HA 3.523 3.523 3.895 -0.372 RESID 64 (I): C 176.151 176.151 177.100 -0.949 RESID 64 (I): CA 62.993 62.993 63.405 -0.412 RESID 64 (I): CB 38.177 38.177 38.453 -0.276 RESID 64 (I): H 6.751 6.751 7.505 -0.754 RESID 65 (K): N 120.165 120.165 118.638 1.527 RESID 65 (K): HA 3.439 3.439 4.020 -0.581 RESID 65 (K): C 175.133 175.133 177.235 -2.102 RESID 65 (K): CA 58.955 58.955 58.696 0.259 RESID 65 (K): CB 32.957 32.957 32.717 0.240 RESID 65 (K): H 7.058 7.058 8.063 -1.005 RESID 66 (Y): N 115.421 115.421 119.945 -4.524 RESID 66 (Y): HA 4.888 4.888 4.919 -0.031 RESID 66 (Y): C 173.061 173.061 173.456 -0.395 RESID 66 (Y): CA 54.529 54.529 55.125 -0.596 RESID 66 (Y): CB 36.669 36.669 39.794 -3.126 RESID 66 (Y): H 7.784 7.784 8.408 -0.624 RESID 67 (P): HA 4.357 4.357 4.319 0.038 RESID 67 (P): CA 64.510 64.510 64.490 0.020 RESID 67 (P): CB 31.905 31.905 31.911 -0.006 RESID 68 (D): N 117.110 117.110 117.751 -0.641 RESID 68 (D): HA 4.727 4.727 4.275 0.452 RESID 68 (D): C 175.024 175.024 176.797 -1.773 RESID 68 (D): CA 54.743 54.743 56.704 -1.961 RESID 68 (D): CB 40.494 40.494 40.120 0.374 RESID 68 (D): H 8.548 8.548 8.151 0.397 RESID 69 (D): N 122.994 122.994 117.838 5.156 RESID 69 (D): HA 4.991 4.991 4.587 0.404 RESID 69 (D): C 174.782 174.782 177.426 -2.644 RESID 69 (D): CA 54.315 54.315 53.807 0.508 RESID 69 (D): CB 40.163 40.163 40.767 -0.604 RESID 69 (D): H 7.545 7.545 7.765 -0.220 RESID 70 (G): N 107.712 107.712 109.412 -1.700 RESID 70 (G): C 173.987 173.987 175.585 -1.598 RESID 70 (G): CA 47.332 47.332 47.764 -0.432 RESID 70 (G): H 7.879 7.879 8.508 -0.629 RESID 71 (D): N 119.785 119.785 121.125 -1.340 RESID 71 (D): HA 4.195 4.195 4.459 -0.264 RESID 71 (D): C 177.114 177.114 178.268 -1.154 RESID 71 (D): CA 57.052 57.052 57.539 -0.487 RESID 71 (D): CB 39.345 39.345 40.385 -1.040 RESID 71 (D): H 8.447 8.447 8.033 0.414 RESID 72 (L): N 119.776 119.776 120.787 -1.011 RESID 72 (L): HA 3.867 3.867 3.878 -0.011 RESID 72 (L): C 176.531 176.531 178.153 -1.622 RESID 72 (L): CA 57.452 57.452 57.530 -0.078 RESID 72 (L): CB 41.735 41.735 41.738 -0.003 RESID 72 (L): H 7.562 7.562 7.679 -0.117 RESID 73 (S): N 113.964 113.964 115.402 -1.438 RESID 73 (S): HA 3.605 3.605 3.955 -0.350 RESID 73 (S): C 174.610 174.610 176.907 -2.297 RESID 73 (S): CA 62.161 62.161 62.169 -0.008 RESID 73 (S): CB 62.158 62.158 62.619 -0.461 RESID 73 (S): H 8.050 8.050 8.604 -0.554 RESID 74 (E): N 119.742 119.742 122.063 -2.321 RESID 74 (E): HA 4.071 4.071 4.234 -0.163 RESID 74 (E): C 178.089 178.089 178.640 -0.551 RESID 74 (E): CA 59.102 59.102 58.991 0.111 RESID 74 (E): CB 29.213 29.213 29.232 -0.019 RESID 74 (E): H 8.623 8.623 8.164 0.459 RESID 75 (L): N 122.325 122.325 121.819 0.506 RESID 75 (L): HA 4.243 4.243 3.991 0.252 RESID 75 (L): C 177.962 177.962 179.005 -1.043 RESID 75 (L): CA 57.380 57.380 57.348 0.032 RESID 75 (L): CB 41.404 41.404 41.054 0.349 RESID 75 (L): H 7.255 7.255 7.609 -0.354 RESID 76 (V): N 119.514 119.514 119.656 -0.142 RESID 76 (V): HA 3.587 3.587 3.490 0.097 RESID 76 (V): C 176.909 176.909 178.213 -1.304 RESID 76 (V): CA 67.260 67.260 67.328 -0.068 RESID 76 (V): CB 30.943 30.943 31.316 -0.373 RESID 76 (V): H 8.235 8.235 8.864 -0.629 RESID 77 (E): N 118.692 118.692 120.166 -1.474 RESID 77 (E): HA 3.739 3.739 3.908 -0.169 RESID 77 (E): C 177.692 177.692 179.045 -1.353 RESID 77 (E): CA 61.007 61.007 60.135 0.872 RESID 77 (E): CB 29.157 29.157 29.285 -0.128 RESID 77 (E): H 8.204 8.204 8.561 -0.357 RESID 78 (E): N 121.945 121.945 119.317 2.628 RESID 78 (E): HA 4.028 4.028 4.022 0.006 RESID 78 (E): C 176.559 176.559 178.960 -2.401 RESID 78 (E): CA 59.574 59.574 59.820 -0.246 RESID 78 (E): CB 29.885 29.885 29.590 0.295 RESID 78 (E): H 8.058 8.058 8.631 -0.573 RESID 79 (Y): N 119.945 119.945 121.740 -1.795 RESID 79 (Y): HA 4.400 4.400 4.174 0.226 RESID 79 (Y): C 178.365 178.365 178.111 0.254 RESID 79 (Y): CA 60.101 60.101 61.820 -1.719 RESID 79 (Y): CB 38.638 38.638 38.381 0.257 RESID 79 (Y): H 8.347 8.347 8.777 -0.430 RESID 80 (L): N 123.586 123.586 120.051 3.535 RESID 80 (L): HA 3.649 3.649 3.839 -0.190 RESID 80 (L): C 177.594 177.594 179.258 -1.664 RESID 80 (L): CA 58.679 58.679 58.652 0.027 RESID 80 (L): CB 40.642 40.642 41.427 -0.785 RESID 80 (L): H 9.113 9.113 9.085 0.028 RESID 81 (D): N 121.522 121.522 119.295 2.227 RESID 81 (D): HA 4.406 4.406 4.301 0.105 RESID 81 (D): C 178.021 178.021 178.671 -0.650 RESID 81 (D): CA 57.689 57.689 58.051 -0.362 RESID 81 (D): CB 40.642 40.642 40.613 0.029 RESID 81 (D): H 8.228 8.228 8.654 -0.426 RESID 82 (D): N 120.931 120.931 119.581 1.350 RESID 82 (D): HA 4.422 4.422 4.454 -0.032 RESID 82 (D): C 178.342 178.342 178.823 -0.481 RESID 82 (D): CA 57.907 57.907 57.615 0.292 RESID 82 (D): CB 40.833 40.833 40.739 0.094 RESID 82 (D): H 9.139 9.139 8.744 0.395 RESID 83 (T): N 118.686 118.686 117.160 1.526 RESID 83 (T): HA 3.415 3.415 3.548 -0.133 RESID 83 (T): C 173.663 173.663 176.358 -2.695 RESID 83 (T): CA 67.258 67.258 66.549 0.709 RESID 83 (T): CB 68.017 68.017 68.741 -0.724 RESID 83 (T): H 8.394 8.394 8.759 -0.365 RESID 84 (Y): N 122.004 122.004 123.349 -1.345 RESID 84 (Y): HA 3.743 3.743 4.136 -0.393 RESID 84 (Y): C 177.983 177.983 177.839 0.144 RESID 84 (Y): CA 62.107 62.107 61.905 0.202 RESID 84 (Y): CB 38.451 38.451 38.362 0.089 RESID 84 (Y): H 8.561 8.561 9.013 -0.452 RESID 85 (T): N 116.249 116.249 115.627 0.622 RESID 85 (T): HA 3.409 3.409 3.791 -0.382 RESID 85 (T): C 174.628 174.628 176.519 -1.891 RESID 85 (T): CA 66.483 66.483 66.752 -0.269 RESID 85 (T): CB 68.604 68.604 68.599 0.005 RESID 85 (T): H 8.749 8.749 8.763 -0.014 RESID 86 (L): N 121.835 121.835 121.587 0.248 RESID 86 (L): HA 3.555 3.555 3.813 -0.258 RESID 86 (L): C 176.057 176.057 179.214 -3.157 RESID 86 (L): CA 58.006 58.006 57.441 0.565 RESID 86 (L): CB 41.773 41.773 40.418 1.355 RESID 86 (L): H 7.257 7.257 7.743 -0.486 RESID 87 (F): N 111.264 111.264 116.769 -5.505 RESID 87 (F): HA 3.977 3.977 4.208 -0.231 RESID 87 (F): C 174.687 174.687 177.942 -3.255 RESID 87 (F): CA 60.740 60.740 60.760 -0.020 RESID 87 (F): CB 38.431 38.431 37.746 0.685 RESID 87 (F): H 7.168 7.168 7.742 -0.574 RESID 88 (S): N 112.848 112.848 112.683 0.165 RESID 88 (S): HA 4.207 4.207 4.233 -0.026 RESID 88 (S): C 172.760 172.760 174.851 -2.091 RESID 88 (S): CA 58.725 58.725 59.086 -0.361 RESID 88 (S): CB 63.342 63.342 63.045 0.297 RESID 88 (S): H 7.290 7.290 8.108 -0.818 RESID 89 (S): N 116.554 116.554 117.253 -0.699 RESID 89 (S): HA 4.347 4.347 4.266 0.081 RESID 89 (S): C 172.251 172.251 174.992 -2.741 RESID 89 (S): CA 57.597 57.597 58.008 -0.410 RESID 89 (S): CB 64.426 64.426 63.871 0.555 RESID 89 (S): H 7.064 7.064 7.340 -0.276 RESID 90 (Y): N 122.348 122.348 119.936 2.412 RESID 90 (Y): HA 4.343 4.343 4.241 0.102 RESID 90 (Y): C 175.043 175.043 176.423 -1.380 RESID 90 (Y): CA 58.972 58.972 60.192 -1.220 RESID 90 (Y): CB 37.626 37.626 38.614 -0.988 RESID 90 (Y): H 8.446 8.446 8.487 -0.041 RESID 91 (G): N 111.349 111.349 101.551 9.798 RESID 91 (G): C 170.874 170.874 172.620 -1.746 RESID 91 (G): CA 44.734 44.734 43.052 1.682 RESID 91 (G): H 7.820 7.820 7.645 0.175 RESID 92 (I): N 121.703 121.703 120.313 1.390 RESID 92 (I): HA 3.878 3.878 3.905 -0.027 RESID 92 (I): C 173.956 173.956 175.581 -1.625 RESID 92 (I): CA 60.127 60.127 60.110 0.017 RESID 92 (I): CB 38.442 38.442 36.368 2.074 RESID 92 (I): H 8.032 8.032 8.459 -0.427 RESID 93 (N): N 125.791 125.791 127.088 -1.297 RESID 93 (N): HA 4.914 4.914 4.942 -0.028 RESID 93 (N): C 173.468 173.468 175.940 -2.472 RESID 93 (N): CA 51.442 51.442 52.151 -0.709 RESID 93 (N): CB 40.147 40.147 40.060 0.087 RESID 93 (N): H 8.423 8.423 8.342 0.081 RESID 94 (D): N 122.019 122.019 124.944 -2.925 RESID 94 (D): HA 4.491 4.491 4.437 0.054 RESID 94 (D): CA 59.118 59.118 58.415 0.703 RESID 94 (D): CB 39.288 39.288 38.924 0.364 RESID 94 (D): H 8.710 8.710 9.024 -0.315 RESID 95 (P): HA 4.154 4.154 4.274 -0.120 RESID 95 (P): CA 66.554 66.554 65.906 0.648 RESID 95 (P): CB 30.749 30.749 30.918 -0.169 RESID 96 (E): N 117.965 117.965 117.964 0.001 RESID 96 (E): HA 3.861 3.861 4.065 -0.204 RESID 96 (E): C 177.730 177.730 179.179 -1.449 RESID 96 (E): CA 59.882 59.882 59.311 0.571 RESID 96 (E): CB 28.838 28.838 28.446 0.392 RESID 96 (E): H 7.954 7.954 8.606 -0.652 RESID 97 (L): N 124.427 124.427 122.042 2.385 RESID 97 (L): HA 4.109 4.109 3.953 0.156 RESID 97 (L): C 177.211 177.211 179.024 -1.813 RESID 97 (L): CA 58.051 58.051 58.206 -0.156 RESID 97 (L): CB 41.771 41.771 41.602 0.169 RESID 97 (L): H 7.825 7.825 8.022 -0.197 RESID 98 (Q): N 117.195 117.195 118.311 -1.116 RESID 98 (Q): HA 3.990 3.990 4.032 -0.042 RESID 98 (Q): C 177.762 177.762 178.822 -1.060 RESID 98 (Q): CA 58.623 58.623 58.612 0.011 RESID 98 (Q): CB 28.001 28.001 27.653 0.348 RESID 98 (Q): H 8.481 8.481 8.746 -0.265 RESID 99 (R): N 119.687 119.687 120.959 -1.272 RESID 99 (R): HA 3.922 3.922 4.120 -0.198 RESID 99 (R): C 176.055 176.055 178.357 -2.302 RESID 99 (R): CA 59.613 59.613 58.485 1.128 RESID 99 (R): CB 30.322 30.322 29.536 0.786 RESID 99 (R): H 7.836 7.836 8.290 -0.454 RESID 100 (W): N 119.762 119.762 122.184 -2.422 RESID 100 (W): HA 4.229 4.229 4.644 -0.415 RESID 100 (W): C 176.004 176.004 178.608 -2.604 RESID 100 (W): CA 62.005 62.005 61.307 0.698 RESID 100 (W): CB 28.948 28.948 29.353 -0.405 RESID 100 (W): H 7.731 7.731 8.820 -1.089 RESID 101 (Q): N 115.464 115.464 117.204 -1.740 RESID 101 (Q): HA 3.485 3.485 3.935 -0.450 RESID 101 (Q): C 177.498 177.498 178.731 -1.233 RESID 101 (Q): CA 59.164 59.164 59.631 -0.467 RESID 101 (Q): CB 28.082 28.082 28.177 -0.095 RESID 101 (Q): H 8.277 8.277 8.990 -0.713 RESID 102 (K): N 119.856 119.856 120.399 -0.543 RESID 102 (K): HA 3.912 3.912 4.017 -0.105 RESID 102 (K): C 178.364 178.364 179.239 -0.875 RESID 102 (K): CA 59.179 59.179 59.806 -0.627 RESID 102 (K): CB 31.825 31.825 32.265 -0.440 RESID 102 (K): H 8.047 8.047 8.555 -0.508 RESID 103 (T): N 121.217 121.217 116.022 5.195 RESID 103 (T): HA 3.658 3.658 3.986 -0.328 RESID 103 (T): C 174.266 174.266 176.384 -2.118 RESID 103 (T): CA 66.206 66.206 66.789 -0.583 RESID 103 (T): CB 67.515 67.515 68.480 -0.965 RESID 103 (T): H 8.816 8.816 8.536 0.280 RESID 104 (K): N 122.265 122.265 121.482 0.783 RESID 104 (K): HA 3.051 3.051 3.650 -0.599 RESID 104 (K): C 176.952 176.952 178.708 -1.756 RESID 104 (K): CA 60.520 60.520 59.159 1.361 RESID 104 (K): CB 30.340 30.340 31.252 -0.912 RESID 104 (K): H 8.258 8.258 8.528 -0.270 RESID 105 (E): N 118.912 118.912 120.065 -1.153 RESID 105 (E): HA 3.598 3.598 4.034 -0.436 RESID 105 (E): C 178.038 178.038 178.995 -0.957 RESID 105 (E): CA 59.518 59.518 59.745 -0.227 RESID 105 (E): CB 29.032 29.032 29.299 -0.267 RESID 105 (E): H 7.963 7.963 8.306 -0.343 RESID 106 (R): N 120.201 120.201 119.211 0.990 RESID 106 (R): HA 3.696 3.696 3.933 -0.237 RESID 106 (R): C 177.744 177.744 178.950 -1.206 RESID 106 (R): CA 59.994 59.994 58.941 1.053 RESID 106 (R): CB 30.788 30.788 29.785 1.003 RESID 106 (R): H 7.940 7.940 8.214 -0.274 RESID 107 (L): N 120.982 120.982 120.652 0.330 RESID 107 (L): HA 3.745 3.745 3.794 -0.049 RESID 107 (L): C 176.173 176.173 178.299 -2.126 RESID 107 (L): CA 57.437 57.437 57.803 -0.366 RESID 107 (L): CB 40.869 40.869 41.220 -0.351 RESID 107 (L): H 8.242 8.242 8.221 0.021 RESID 108 (F): N 117.793 117.793 117.949 -0.156 RESID 108 (F): HA 4.002 4.002 4.182 -0.180 RESID 108 (F): C 177.654 177.654 178.119 -0.465 RESID 108 (F): CA 61.189 61.189 61.906 -0.717 RESID 108 (F): CB 36.785 36.785 38.145 -1.360 RESID 108 (F): H 8.772 8.772 8.153 0.619 RESID 109 (R): N 121.726 121.726 118.319 3.407 RESID 109 (R): HA 4.006 4.006 4.039 -0.033 RESID 109 (R): C 177.785 177.785 178.310 -0.525 RESID 109 (R): CA 59.342 59.342 58.911 0.431 RESID 109 (R): CB 29.798 29.798 29.945 -0.147 RESID 109 (R): H 7.865 7.865 8.667 -0.802 RESID 110 (L): N 121.486 121.486 119.570 1.916 RESID 110 (L): HA 4.094 4.094 4.408 -0.314 RESID 110 (L): C 178.537 178.537 178.099 0.438 RESID 110 (L): CA 57.841 57.841 57.482 0.359 RESID 110 (L): CB 40.821 40.821 41.717 -0.896 RESID 110 (L): H 7.338 7.338 7.935 -0.597 RESID 111 (F): N 115.883 115.883 119.131 -3.248 RESID 111 (F): HA 4.316 4.316 4.097 0.219 RESID 111 (F): C 175.369 175.369 177.675 -2.306 RESID 111 (F): CA 59.079 59.079 61.074 -1.995 RESID 111 (F): CB 38.511 38.511 38.268 0.243 RESID 111 (F): H 7.584 7.584 8.692 -1.108 RESID 112 (S): N 111.693 111.693 113.317 -1.624 RESID 112 (S): HA 4.329 4.329 4.404 -0.075 RESID 112 (S): C 173.353 173.353 175.299 -1.946 RESID 112 (S): CA 59.050 59.050 59.682 -0.632 RESID 112 (S): CB 63.841 63.841 63.548 0.293 RESID 112 (S): H 7.554 7.554 7.948 -0.394 RESID 113 (G): N 109.665 109.665 108.538 1.127 RESID 113 (G): C 173.407 173.407 174.059 -0.652 RESID 113 (G): CA 45.374 45.374 45.054 0.320 RESID 113 (G): H 7.781 7.781 8.039 -0.258 RESID 114 (E): N 121.028 121.028 121.303 -0.275 RESID 114 (E): HA 4.002 4.002 4.105 -0.103 RESID 114 (E): C 175.971 175.971 177.731 -1.760 RESID 114 (E): CA 58.310 58.310 56.985 1.325 RESID 114 (E): CB 30.164 30.164 30.058 0.106 RESID 114 (E): H 8.414 8.414 8.368 0.046 RESID 115 (Y): N 118.828 118.828 117.487 1.341 RESID 115 (Y): HA 4.312 4.312 4.620 -0.308 RESID 115 (Y): C 175.248 175.248 178.265 -3.017 RESID 115 (Y): CA 59.734 59.734 59.738 -0.004 RESID 115 (Y): CB 38.371 38.371 38.658 -0.287 RESID 115 (Y): H 7.939 7.939 7.935 0.004 RESID 116 (I): N 120.412 120.412 120.262 0.150 RESID 116 (I): HA 3.743 3.743 3.660 0.083 RESID 116 (I): C 175.591 175.591 177.875 -2.284 RESID 116 (I): CA 62.136 62.136 64.033 -1.897 RESID 116 (I): CB 37.227 37.227 36.540 0.687 RESID 116 (I): H 7.892 7.892 7.917 -0.025 RESID 117 (S): N 117.142 117.142 112.591 4.551 RESID 117 (S): HA 4.141 4.141 4.134 0.007 RESID 117 (S): C 174.795 174.795 175.722 -0.927 RESID 117 (S): CA 60.437 60.437 61.677 -1.240 RESID 117 (S): CB 62.987 62.987 62.328 0.659 RESID 117 (S): H 8.127 8.127 8.717 -0.590 RESID 118 (T): N 115.779 115.779 112.873 2.906 RESID 118 (T): HA 3.987 3.987 4.243 -0.256 RESID 118 (T): C 174.025 174.025 175.806 -1.781 RESID 118 (T): CA 64.026 64.026 63.994 0.032 RESID 118 (T): CB 68.953 68.953 69.051 -0.098 RESID 118 (T): H 7.872 7.872 7.263 0.609 RESID 119 (L): N 122.845 122.845 121.867 0.978 RESID 119 (L): HA 4.048 4.048 4.387 -0.339 RESID 119 (L): C 176.246 176.246 176.744 -0.498 RESID 119 (L): CA 56.081 56.081 56.875 -0.794 RESID 119 (L): CB 42.205 42.205 42.791 -0.586 RESID 119 (L): H 7.679 7.679 7.941 -0.262 RESID 120 (M): N 117.447 117.447 115.789 1.658 RESID 120 (M): HA 4.243 4.243 4.619 -0.376 RESID 120 (M): C 174.594 174.594 177.621 -3.027 RESID 120 (M): CA 55.470 55.470 55.245 0.225 RESID 120 (M): CB 32.606 32.606 33.034 -0.428 RESID 120 (M): H 7.812 7.812 7.926 -0.114 RESID 121 (K): N 121.578 121.578 119.884 1.694 RESID 121 (K): HA 4.235 4.235 3.892 0.343 RESID 121 (K): C 174.539 174.539 177.274 -2.735 RESID 121 (K): CA 56.481 56.481 58.696 -2.215 RESID 121 (K): CB 32.966 32.966 31.846 1.121 RESID 121 (K): H 7.790 7.790 8.613 -0.823 N HA C CA CB H RESID 3 (E): 0.109 -0.612 -0.380 2.415 -0.678 0.233 RESID 4 (Y): -3.905 0.120 -1.628 -2.629 0.296 -0.447 RESID 5 (S): 4.122 -0.439 -0.420 1.553 -1.807 -0.159 RESID 6 (P): ----- -0.221 ----- 0.408 -0.390 ----- RESID 8 (R): ----- -0.264 ----- -0.540 0.085 ----- RESID 9 (H): -1.172 -0.062 -1.329 -0.871 0.751 -0.838 RESID 10 (D): 1.928 -0.292 -2.105 -0.495 -0.262 -0.880 RESID 11 (V): -1.191 -0.429 -2.530 -0.183 -0.129 0.658 RESID 12 (A): -0.053 -0.044 -0.295 -0.244 -0.372 -1.159 RESID 13 (Q): 0.417 0.018 -2.415 -1.318 -0.793 -0.838 RESID 14 (L): 0.316 -0.593 -1.444 -0.354 0.251 -0.747 RESID 15 (K): 0.848 0.427 -2.329 0.809 0.737 0.149 RESID 16 (F): 0.566 0.049 -0.414 -1.196 0.163 -0.769 RESID 17 (L): 1.028 -0.480 -1.081 -0.535 1.077 -0.350 RESID 18 (C): -2.364 0.096 -0.424 1.889 1.484 -0.101 RESID 19 (E): 3.443 -0.272 -3.036 -0.079 -0.021 0.082 RESID 20 (S): 0.101 -0.212 -2.008 -0.809 -0.863 -0.558 RESID 21 (L): -2.092 -0.156 -2.215 -0.433 -0.554 -0.715 RESID 22 (Y): -1.349 -0.274 -2.546 0.350 -1.153 -1.518 RESID 23 (D): -0.327 -0.249 -0.069 -1.280 -0.934 -0.264 RESID 24 (E): 1.029 -0.053 -0.830 -0.375 -0.220 0.175 RESID 25 (G): 2.338 ----- -2.510 0.102 ----- -0.228 RESID 26 (I): -0.729 0.100 -0.247 -1.304 -0.889 0.153 RESID 27 (A): 0.091 -0.022 -1.603 -1.001 -0.239 -0.347 RESID 28 (T): -1.401 -0.389 -1.900 -0.940 -0.519 -0.469 RESID 29 (L): 1.900 -0.428 -1.942 -0.644 0.468 -1.061 RESID 30 (G): ----- ----- ----- -0.210 ----- ----- RESID 31 (D): -2.266 -0.125 0.760 0.429 -0.565 0.161 RESID 32 (S): -1.543 -0.488 3.116 2.220 -1.873 -0.212 RESID 33 (H): ----- 0.204 ----- -1.889 -0.144 ----- RESID 34 (H): 3.308 -0.334 ----- 0.650 0.379 0.267 RESID 35 (G): 1.342 ----- -2.052 -1.037 ----- -0.689 RESID 36 (W): 1.095 -0.371 -1.082 -0.551 -1.135 -0.446 RESID 37 (V): 10.430 -0.783 -1.338 1.895 -1.385 -0.230 RESID 38 (N): 2.120 -0.560 -2.151 1.554 -0.260 -1.020 RESID 39 (D): -3.283 -0.099 -3.439 -3.054 -0.545 -0.478 RESID 40 (P): ----- -0.514 ----- -1.201 0.521 ----- RESID 41 (T): 1.397 -0.236 -1.431 0.669 0.604 -0.231 RESID 42 (S): 0.415 -0.195 -3.082 0.781 -0.215 -0.446 RESID 43 (A): -6.035 -0.094 -0.601 -0.064 -0.321 -0.543 RESID 44 (V): -0.413 0.251 -1.519 -1.478 0.514 0.267 RESID 45 (N): 4.713 0.057 -1.778 0.353 -0.086 -0.400 RESID 46 (L): 1.146 0.078 -0.773 -0.470 -0.629 -0.495 RESID 47 (Q): 0.915 0.103 -1.025 -0.578 -0.516 -0.128 RESID 48 (L): 4.029 -0.095 -1.225 -0.562 0.309 -0.870 RESID 49 (N): 0.027 -0.111 -0.195 -0.641 -0.739 -0.725 RESID 50 (D): -0.474 -0.115 -1.035 0.099 -0.488 -0.595 RESID 51 (L): 2.225 0.338 -1.821 -1.182 -1.074 -0.636 RESID 52 (I): 1.480 -0.230 -1.801 1.072 0.543 -0.468 RESID 53 (E): -1.198 -0.026 -0.714 -0.345 -0.111 0.008 RESID 54 (H): -0.144 0.016 -0.562 -0.422 0.298 -0.433 RESID 55 (I): 1.502 -0.315 -1.559 0.873 -0.707 -0.078 RESID 56 (A): -0.576 -0.105 0.008 -0.097 -0.246 0.128 RESID 57 (S): -0.898 -0.087 -1.248 -0.232 -0.006 -0.679 RESID 58 (F): 1.166 -0.283 0.483 0.468 0.187 0.475 RESID 59 (V): -0.606 0.360 -2.700 -1.141 -0.161 0.394 RESID 60 (M): 1.702 0.123 -1.311 -0.145 -0.619 -1.221 RESID 61 (S): -1.165 -0.175 ----- 0.472 -0.119 -0.591 RESID 62 (F): 2.762 -0.211 ----- -0.496 1.633 -0.005 RESID 63 (K): 1.249 -0.066 -0.482 -0.145 0.726 0.042 RESID 64 (I): 0.149 -0.372 -0.949 -0.412 -0.276 -0.754 RESID 65 (K): 1.527 -0.581 -2.102 0.259 0.240 -1.005 RESID 66 (Y): -4.524 -0.031 -0.395 -0.596 -3.126 -0.624 RESID 67 (P): ----- 0.038 ----- 0.020 -0.006 ----- RESID 68 (D): -0.641 0.452 -1.773 -1.961 0.374 0.397 RESID 69 (D): 5.156 0.404 -2.644 0.508 -0.604 -0.220 RESID 70 (G): -1.700 ----- -1.598 -0.432 ----- -0.629 RESID 71 (D): -1.340 -0.264 -1.154 -0.487 -1.040 0.414 RESID 72 (L): -1.011 -0.011 -1.622 -0.078 -0.003 -0.117 RESID 73 (S): -1.438 -0.350 -2.297 -0.008 -0.461 -0.554 RESID 74 (E): -2.321 -0.163 -0.551 0.111 -0.019 0.459 RESID 75 (L): 0.506 0.252 -1.043 0.032 0.349 -0.354 RESID 76 (V): -0.142 0.097 -1.304 -0.068 -0.373 -0.629 RESID 77 (E): -1.474 -0.169 -1.353 0.872 -0.128 -0.357 RESID 78 (E): 2.628 0.006 -2.401 -0.246 0.295 -0.573 RESID 79 (Y): -1.795 0.226 0.254 -1.719 0.257 -0.430 RESID 80 (L): 3.535 -0.190 -1.664 0.027 -0.785 0.028 RESID 81 (D): 2.227 0.105 -0.650 -0.362 0.029 -0.426 RESID 82 (D): 1.350 -0.032 -0.481 0.292 0.094 0.395 RESID 83 (T): 1.526 -0.133 -2.695 0.709 -0.724 -0.365 RESID 84 (Y): -1.345 -0.393 0.144 0.202 0.089 -0.452 RESID 85 (T): 0.622 -0.382 -1.891 -0.269 0.005 -0.014 RESID 86 (L): 0.248 -0.258 -3.157 0.565 1.355 -0.486 RESID 87 (F): -5.505 -0.231 -3.255 -0.020 0.685 -0.574 RESID 88 (S): 0.165 -0.026 -2.091 -0.361 0.297 -0.818 RESID 89 (S): -0.699 0.081 -2.741 -0.410 0.555 -0.276 RESID 90 (Y): 2.412 0.102 -1.380 -1.220 -0.988 -0.041 RESID 91 (G): 9.798 ----- -1.746 1.682 ----- 0.175 RESID 92 (I): 1.390 -0.027 -1.625 0.017 2.074 -0.427 RESID 93 (N): -1.297 -0.028 -2.472 -0.709 0.087 0.081 RESID 94 (D): -2.925 0.054 ----- 0.703 0.364 -0.315 RESID 95 (P): ----- -0.120 ----- 0.648 -0.169 ----- RESID 96 (E): 0.001 -0.204 -1.449 0.571 0.392 -0.652 RESID 97 (L): 2.385 0.156 -1.813 -0.156 0.169 -0.197 RESID 98 (Q): -1.116 -0.042 -1.060 0.011 0.348 -0.265 RESID 99 (R): -1.272 -0.198 -2.302 1.128 0.786 -0.454 RESID 100 (W): -2.422 -0.415 -2.604 0.698 -0.405 -1.089 RESID 101 (Q): -1.740 -0.450 -1.233 -0.467 -0.095 -0.713 RESID 102 (K): -0.543 -0.105 -0.875 -0.627 -0.440 -0.508 RESID 103 (T): 5.195 -0.328 -2.118 -0.583 -0.965 0.280 RESID 104 (K): 0.783 -0.599 -1.756 1.361 -0.912 -0.270 RESID 105 (E): -1.153 -0.436 -0.957 -0.227 -0.267 -0.343 RESID 106 (R): 0.990 -0.237 -1.206 1.053 1.003 -0.274 RESID 107 (L): 0.330 -0.049 -2.126 -0.366 -0.351 0.021 RESID 108 (F): -0.156 -0.180 -0.465 -0.717 -1.360 0.619 RESID 109 (R): 3.407 -0.033 -0.525 0.431 -0.147 -0.802 RESID 110 (L): 1.916 -0.314 0.438 0.359 -0.896 -0.597 RESID 111 (F): -3.248 0.219 -2.306 -1.995 0.243 -1.108 RESID 112 (S): -1.624 -0.075 -1.946 -0.632 0.293 -0.394 RESID 113 (G): 1.127 ----- -0.652 0.320 ----- -0.258 RESID 114 (E): -0.275 -0.103 -1.760 1.325 0.106 0.046 RESID 115 (Y): 1.341 -0.308 -3.017 -0.004 -0.287 0.004 RESID 116 (I): 0.150 0.083 -2.284 -1.897 0.687 -0.025 RESID 117 (S): 4.551 0.007 -0.927 -1.240 0.659 -0.590 RESID 118 (T): 2.906 -0.256 -1.781 0.032 -0.098 0.609 RESID 119 (L): 0.978 -0.339 -0.498 -0.794 -0.586 -0.262 RESID 120 (M): 1.658 -0.376 -3.027 0.225 -0.428 -0.114 RESID 121 (K): 1.694 0.343 -2.735 -2.215 1.121 -0.823 DATA CS_STAT_INFO N RMS: 2.481 ppm Count: 112 Average Difference: -0.443 +/- 2.452 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 125 Average Difference: 0.131 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.751 ppm Count: 108 Average Difference: 1.421 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 0.957 ppm Count: 119 Average Difference: 0.160 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 0.737 ppm Count: 113 Average Difference: 0.124 +/- 0.729 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 112 Average Difference: 0.328 +/- 0.432 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 121.100 1.849 RESID 2 (D): HA 4.444 4.444 4.884 -0.440 RESID 2 (D): C 174.891 174.891 174.694 0.197 RESID 2 (D): CA 53.622 53.622 53.408 0.214 RESID 2 (D): CB 41.319 41.319 42.434 -1.115 RESID 2 (D): H 8.386 8.386 8.520 -0.134 RESID 3 (E): N 119.296 119.296 120.287 -0.991 RESID 3 (E): HA 3.864 3.864 4.235 -0.371 RESID 3 (E): C 175.006 175.006 176.077 -1.071 RESID 3 (E): CA 58.073 58.073 55.833 2.240 RESID 3 (E): CB 29.567 29.567 29.731 -0.164 RESID 3 (E): H 8.601 8.601 8.604 -0.003 RESID 4 (Y): N 118.038 118.038 123.939 -5.901 RESID 4 (Y): HA 4.453 4.453 4.358 0.095 RESID 4 (Y): C 174.761 174.761 176.366 -1.605 RESID 4 (Y): CA 57.574 57.574 59.482 -1.908 RESID 4 (Y): CB 38.995 38.995 38.514 0.481 RESID 4 (Y): H 8.049 8.049 7.926 0.123 RESID 5 (S): N 118.519 118.519 113.190 5.329 RESID 5 (S): HA 4.444 4.444 4.787 -0.343 RESID 5 (S): C 171.907 171.907 172.198 -0.291 RESID 5 (S): CA 57.173 57.173 56.204 0.969 RESID 5 (S): CB 62.104 62.104 63.834 -1.730 RESID 5 (S): H 7.759 7.759 7.873 -0.114 RESID 6 (P): HA 4.444 4.444 4.313 0.131 RESID 6 (P): CA 63.597 63.597 62.955 0.642 RESID 6 (P): CB 32.048 32.048 32.100 -0.052 RESID 8 (R): HA 3.788 3.788 4.277 -0.489 RESID 8 (R): CA 59.500 59.500 59.316 0.184 RESID 8 (R): CB 29.581 29.581 29.561 0.020 RESID 9 (H): N 118.064 118.064 120.714 -2.650 RESID 9 (H): HA 4.282 4.282 4.343 -0.061 RESID 9 (H): C 176.264 176.264 177.592 -1.328 RESID 9 (H): CA 59.043 59.043 60.336 -1.293 RESID 9 (H): CB 30.389 30.389 29.897 0.492 RESID 9 (H): H 7.291 7.291 7.862 -0.571 RESID 10 (D): N 122.089 122.089 118.130 3.959 RESID 10 (D): HA 4.583 4.583 4.940 -0.357 RESID 10 (D): C 177.261 177.261 178.927 -1.666 RESID 10 (D): CA 57.872 57.872 57.669 0.203 RESID 10 (D): CB 40.569 40.569 39.966 0.603 RESID 10 (D): H 8.221 8.221 8.166 0.055 RESID 11 (V): N 119.318 119.318 121.570 -2.252 RESID 11 (V): HA 3.487 3.487 4.065 -0.578 RESID 11 (V): C 175.661 175.661 178.260 -2.599 RESID 11 (V): CA 66.879 66.879 66.991 -0.112 RESID 11 (V): CB 31.426 31.426 31.443 -0.017 RESID 11 (V): H 8.850 8.850 7.747 1.103 RESID 12 (A): N 121.749 121.749 122.263 -0.514 RESID 12 (A): HA 3.769 3.769 3.742 0.027 RESID 12 (A): C 179.484 179.484 179.625 -0.141 RESID 12 (A): CA 55.268 55.268 55.577 -0.309 RESID 12 (A): CB 17.742 17.742 18.307 -0.565 RESID 12 (A): H 7.676 7.676 8.723 -1.047 RESID 13 (Q): N 119.544 119.544 119.027 0.517 RESID 13 (Q): HA 4.007 4.007 4.065 -0.058 RESID 13 (Q): C 176.075 176.075 178.631 -2.556 RESID 13 (Q): CA 58.232 58.232 59.059 -0.827 RESID 13 (Q): CB 27.750 27.750 28.503 -0.753 RESID 13 (Q): H 8.151 8.151 8.672 -0.521 RESID 14 (L): N 121.127 121.127 120.790 0.337 RESID 14 (L): HA 3.556 3.556 4.146 -0.590 RESID 14 (L): C 176.935 176.935 178.569 -1.634 RESID 14 (L): CA 57.724 57.724 58.348 -0.624 RESID 14 (L): CB 41.687 41.687 41.422 0.265 RESID 14 (L): H 7.889 7.889 8.725 -0.836 RESID 15 (K): N 120.458 120.458 118.806 1.652 RESID 15 (K): HA 2.662 2.662 3.413 -0.751 RESID 15 (K): C 176.022 176.022 178.677 -2.655 RESID 15 (K): CA 60.038 60.038 59.026 1.012 RESID 15 (K): CB 32.211 32.211 30.933 1.278 RESID 15 (K): H 8.174 8.174 7.597 0.577 RESID 16 (F): N 119.257 119.257 121.058 -1.801 RESID 16 (F): HA 4.187 4.187 4.069 0.118 RESID 16 (F): C 177.917 177.917 178.353 -0.436 RESID 16 (F): CA 60.330 60.330 61.847 -1.517 RESID 16 (F): CB 38.494 38.494 38.297 0.197 RESID 16 (F): H 7.855 7.855 8.558 -0.703 RESID 17 (L): N 121.489 121.489 119.635 1.854 RESID 17 (L): HA 3.598 3.598 3.981 -0.383 RESID 17 (L): C 177.988 177.988 179.167 -1.179 RESID 17 (L): CA 57.962 57.962 58.678 -0.716 RESID 17 (L): CB 41.698 41.698 40.673 1.025 RESID 17 (L): H 8.560 8.560 8.856 -0.296 RESID 18 (C): N 116.216 116.216 118.773 -2.557 RESID 18 (C): HA 4.235 4.235 4.214 0.021 RESID 18 (C): C 176.987 176.987 177.393 -0.406 RESID 18 (C): CA 65.574 65.574 63.925 1.649 RESID 18 (C): CB 27.304 27.304 26.241 1.063 RESID 18 (C): H 8.194 8.194 8.189 0.005 RESID 19 (E): N 123.947 123.947 120.669 3.278 RESID 19 (E): HA 3.885 3.885 4.065 -0.180 RESID 19 (E): C 176.436 176.436 179.536 -3.100 RESID 19 (E): CA 59.886 59.886 59.936 -0.050 RESID 19 (E): CB 29.281 29.281 29.271 0.010 RESID 19 (E): H 8.842 8.842 9.030 -0.188 RESID 20 (S): N 116.500 116.500 116.098 0.402 RESID 20 (S): HA 4.056 4.056 4.278 -0.222 RESID 20 (S): C 174.835 174.835 176.864 -2.029 RESID 20 (S): CA 61.729 61.729 61.960 -0.231 RESID 20 (S): CB 62.360 62.360 63.431 -1.071 RESID 20 (S): H 8.198 8.198 8.507 -0.309 RESID 21 (L): N 121.186 121.186 124.027 -2.841 RESID 21 (L): HA 3.911 3.911 4.074 -0.163 RESID 21 (L): C 175.905 175.905 178.410 -2.505 RESID 21 (L): CA 57.953 57.953 58.467 -0.514 RESID 21 (L): CB 41.609 41.609 41.981 -0.372 RESID 21 (L): H 7.970 7.970 8.699 -0.729 RESID 22 (Y): N 119.690 119.690 120.267 -0.577 RESID 22 (Y): HA 4.318 4.318 4.125 0.193 RESID 22 (Y): C 175.453 175.453 178.015 -2.562 RESID 22 (Y): CA 62.240 62.240 61.144 1.097 RESID 22 (Y): CB 37.143 37.143 37.950 -0.807 RESID 22 (Y): H 7.473 7.473 9.231 -1.758 RESID 23 (D): N 118.291 118.291 118.858 -0.567 RESID 23 (D): HA 4.047 4.047 4.364 -0.317 RESID 23 (D): C 178.796 178.796 178.667 0.129 RESID 23 (D): CA 57.284 57.284 57.732 -0.448 RESID 23 (D): CB 39.883 39.883 40.745 -0.862 RESID 23 (D): H 8.249 8.249 7.996 0.253 RESID 24 (E): N 120.605 120.605 119.652 0.953 RESID 24 (E): HA 3.931 3.931 3.981 -0.050 RESID 24 (E): C 178.457 178.457 179.594 -1.137 RESID 24 (E): CA 58.561 58.561 59.494 -0.933 RESID 24 (E): CB 28.922 28.922 29.472 -0.550 RESID 24 (E): H 8.347 8.347 8.532 -0.185 RESID 25 (G): N 111.777 111.777 109.024 2.753 RESID 25 (G): C 173.906 173.906 176.429 -2.523 RESID 25 (G): CA 47.468 47.468 47.379 0.089 RESID 25 (G): H 8.701 8.701 9.018 -0.317 RESID 26 (I): N 122.263 122.263 123.780 -1.517 RESID 26 (I): HA 3.757 3.757 3.679 0.078 RESID 26 (I): C 178.116 178.116 178.243 -0.127 RESID 26 (I): CA 62.231 62.231 63.721 -1.490 RESID 26 (I): CB 35.688 35.688 36.757 -1.069 RESID 26 (I): H 8.717 8.717 8.830 -0.113 RESID 27 (A): N 122.092 122.092 121.436 0.656 RESID 27 (A): HA 3.960 3.960 3.954 0.006 RESID 27 (A): C 178.428 178.428 179.798 -1.370 RESID 27 (A): CA 54.493 54.493 55.469 -0.976 RESID 27 (A): CB 18.050 18.050 18.217 -0.167 RESID 27 (A): H 7.672 7.672 8.504 -0.832 RESID 28 (T): N 115.031 115.031 114.142 0.889 RESID 28 (T): HA 3.734 3.734 4.203 -0.469 RESID 28 (T): C 174.403 174.403 176.035 -1.632 RESID 28 (T): CA 65.750 65.750 65.873 -0.123 RESID 28 (T): CB 68.530 68.530 69.396 -0.866 RESID 28 (T): H 7.554 7.554 7.648 -0.094 RESID 29 (L): N 121.356 121.356 119.571 1.785 RESID 29 (L): HA 3.810 3.810 3.989 -0.179 RESID 29 (L): C 176.694 176.694 178.748 -2.054 RESID 29 (L): CA 56.494 56.494 56.995 -0.501 RESID 29 (L): CB 42.179 42.179 41.674 0.505 RESID 29 (L): H 7.580 7.580 8.447 -0.867 RESID 30 (G): CA 44.903 44.903 46.145 -1.242 RESID 31 (D): N 119.983 119.983 118.527 1.456 RESID 31 (D): HA 4.563 4.563 4.790 -0.227 RESID 31 (D): C 175.609 175.609 174.934 0.675 RESID 31 (D): CA 53.883 53.883 53.427 0.456 RESID 31 (D): CB 41.558 41.558 43.392 -1.834 RESID 31 (D): H 8.017 8.017 7.813 0.204 RESID 32 (S): N 118.027 118.027 119.258 -1.231 RESID 32 (S): HA 4.191 4.191 4.568 -0.377 RESID 32 (S): C 178.747 178.747 175.892 2.855 RESID 32 (S): CA 59.247 59.247 58.320 0.927 RESID 32 (S): CB 63.224 63.224 64.494 -1.270 RESID 32 (S): H 8.284 8.284 8.595 -0.311 RESID 33 (H): HA 4.345 4.345 4.285 0.060 RESID 33 (H): CA 57.029 57.029 57.925 -0.895 RESID 33 (H): CB 29.559 29.559 29.685 -0.126 RESID 34 (H): N 117.885 117.885 115.117 2.768 RESID 34 (H): HA 4.484 4.484 4.612 -0.128 RESID 34 (H): CA 55.947 55.947 55.285 0.661 RESID 34 (H): CB 29.767 29.767 29.810 -0.043 RESID 34 (H): H 7.896 7.896 7.755 0.141 RESID 35 (G): N 108.681 108.681 106.124 2.557 RESID 35 (G): C 172.466 172.466 174.147 -1.681 RESID 35 (G): CA 45.299 45.299 45.794 -0.495 RESID 35 (G): H 7.864 7.864 7.841 0.023 RESID 36 (W): N 120.973 120.973 119.152 1.821 RESID 36 (W): HA 4.494 4.494 5.028 -0.534 RESID 36 (W): C 174.594 174.594 175.555 -0.961 RESID 36 (W): CA 57.866 57.866 56.021 1.845 RESID 36 (W): CB 29.587 29.587 31.091 -1.504 RESID 36 (W): H 7.809 7.809 7.736 0.073 RESID 37 (V): N 122.778 122.778 116.501 6.277 RESID 37 (V): HA 3.787 3.787 4.075 -0.288 RESID 37 (V): C 173.396 173.396 175.135 -1.739 RESID 37 (V): CA 61.284 61.284 62.457 -1.173 RESID 37 (V): CB 33.534 33.534 33.175 0.359 RESID 37 (V): H 7.712 7.712 8.294 -0.582 RESID 38 (N): N 121.869 121.869 120.940 0.929 RESID 38 (N): HA 4.235 4.235 4.732 -0.497 RESID 38 (N): C 172.186 172.186 173.981 -1.795 RESID 38 (N): CA 54.070 54.070 52.902 1.168 RESID 38 (N): CB 40.629 40.629 40.048 0.581 RESID 38 (N): H 7.768 7.768 8.665 -0.897 RESID 39 (D): N 123.332 123.332 127.159 -3.827 RESID 39 (D): HA 4.859 4.859 4.404 0.455 RESID 39 (D): C 173.301 173.301 175.625 -2.324 RESID 39 (D): CA 49.860 49.860 51.605 -1.745 RESID 39 (D): CB 41.708 41.708 42.945 -1.237 RESID 39 (D): H 8.300 8.300 8.675 -0.375 RESID 40 (P): HA 4.156 4.156 4.300 -0.144 RESID 40 (P): CA 63.934 63.934 64.574 -0.640 RESID 40 (P): CB 32.892 32.892 31.963 0.929 RESID 41 (T): N 107.824 107.824 109.592 -1.768 RESID 41 (T): HA 4.191 4.191 4.204 -0.013 RESID 41 (T): C 173.405 173.405 174.924 -1.519 RESID 41 (T): CA 61.283 61.283 63.084 -1.801 RESID 41 (T): CB 69.351 69.351 68.920 0.431 RESID 41 (T): H 7.923 7.923 8.080 -0.157 RESID 42 (S): N 118.745 118.745 117.424 1.321 RESID 42 (S): HA 4.187 4.187 4.334 -0.147 RESID 42 (S): C 172.750 172.750 175.732 -2.982 RESID 42 (S): CA 58.320 58.320 58.174 0.146 RESID 42 (S): CB 64.569 64.569 65.195 -0.626 RESID 42 (S): H 7.705 7.705 7.766 -0.061 RESID 43 (A): N 124.591 124.591 128.187 -3.596 RESID 43 (A): HA 3.960 3.960 3.978 -0.018 RESID 43 (A): C 178.795 178.795 179.151 -0.356 RESID 43 (A): CA 55.136 55.136 55.329 -0.193 RESID 43 (A): CB 18.144 18.144 17.949 0.195 RESID 43 (A): H 8.540 8.540 8.818 -0.278 RESID 44 (V): N 115.734 115.734 115.415 0.319 RESID 44 (V): HA 3.719 3.719 3.436 0.283 RESID 44 (V): C 176.057 176.057 177.736 -1.679 RESID 44 (V): CA 64.702 64.702 65.663 -0.961 RESID 44 (V): CB 31.735 31.735 30.906 0.829 RESID 44 (V): H 7.836 7.836 8.020 -0.184 RESID 45 (N): N 123.038 123.038 118.678 4.360 RESID 45 (N): HA 4.044 4.044 4.043 0.001 RESID 45 (N): C 176.022 176.022 177.855 -1.833 RESID 45 (N): CA 56.835 56.835 56.151 0.684 RESID 45 (N): CB 37.721 37.721 38.341 -0.620 RESID 45 (N): H 7.709 7.709 7.434 0.275 RESID 46 (L): N 122.005 122.005 121.041 0.964 RESID 46 (L): HA 3.926 3.926 3.796 0.130 RESID 46 (L): C 178.192 178.192 179.149 -0.957 RESID 46 (L): CA 58.043 58.043 58.345 -0.302 RESID 46 (L): CB 40.830 40.830 41.548 -0.718 RESID 46 (L): H 8.239 8.239 8.618 -0.379 RESID 47 (Q): N 119.394 119.394 118.572 0.822 RESID 47 (Q): HA 3.971 3.971 3.897 0.074 RESID 47 (Q): C 177.762 177.762 178.738 -0.976 RESID 47 (Q): CA 58.691 58.691 59.398 -0.707 RESID 47 (Q): CB 28.127 28.127 28.733 -0.606 RESID 47 (Q): H 7.825 7.825 8.499 -0.674 RESID 48 (L): N 122.808 122.808 119.887 2.921 RESID 48 (L): HA 3.743 3.743 3.770 -0.027 RESID 48 (L): C 177.366 177.366 178.730 -1.364 RESID 48 (L): CA 58.274 58.274 58.667 -0.393 RESID 48 (L): CB 41.459 41.459 40.879 0.580 RESID 48 (L): H 7.625 7.625 8.759 -1.134 RESID 49 (N): N 117.784 117.784 118.233 -0.449 RESID 49 (N): HA 4.286 4.286 4.277 0.009 RESID 49 (N): C 176.893 176.893 177.199 -0.306 RESID 49 (N): CA 56.136 56.136 57.506 -1.370 RESID 49 (N): CB 37.610 37.610 38.395 -0.785 RESID 49 (N): H 7.797 7.797 8.418 -0.621 RESID 50 (D): N 120.887 120.887 121.403 -0.516 RESID 50 (D): HA 4.304 4.304 4.416 -0.112 RESID 50 (D): C 177.452 177.452 178.545 -1.093 RESID 50 (D): CA 57.387 57.387 57.405 -0.018 RESID 50 (D): CB 40.590 40.590 40.993 -0.403 RESID 50 (D): H 7.868 7.868 8.281 -0.413 RESID 51 (L): N 123.117 123.117 121.342 1.775 RESID 51 (L): HA 4.158 4.158 3.960 0.198 RESID 51 (L): C 177.345 177.345 179.385 -2.040 RESID 51 (L): CA 57.964 57.964 59.030 -1.066 RESID 51 (L): CB 41.001 41.001 42.023 -1.022 RESID 51 (L): H 7.627 7.627 8.526 -0.899 RESID 52 (I): N 120.007 120.007 118.665 1.342 RESID 52 (I): HA 3.367 3.367 3.523 -0.156 RESID 52 (I): C 176.246 176.246 178.084 -1.838 RESID 52 (I): CA 67.020 67.020 66.016 1.004 RESID 52 (I): CB 38.182 38.182 37.546 0.636 RESID 52 (I): H 8.309 8.309 8.779 -0.470 RESID 53 (E): N 117.619 117.619 118.671 -1.052 RESID 53 (E): HA 3.931 3.931 3.925 0.006 RESID 53 (E): C 178.193 178.193 178.824 -0.631 RESID 53 (E): CA 59.453 59.453 59.985 -0.532 RESID 53 (E): CB 29.348 29.348 29.536 -0.188 RESID 53 (E): H 7.965 7.965 8.034 -0.069 RESID 54 (H): N 120.335 120.335 120.211 0.124 RESID 54 (H): HA 4.312 4.312 4.232 0.080 RESID 54 (H): C 177.331 177.331 177.972 -0.641 RESID 54 (H): CA 59.562 59.562 59.121 0.441 RESID 54 (H): CB 30.197 30.197 30.172 0.025 RESID 54 (H): H 8.117 8.117 8.892 -0.775 RESID 55 (I): N 120.694 120.694 119.108 1.586 RESID 55 (I): HA 3.439 3.439 3.690 -0.251 RESID 55 (I): C 176.281 176.281 177.676 -1.395 RESID 55 (I): CA 65.951 65.951 64.847 1.104 RESID 55 (I): CB 37.029 37.029 37.828 -0.799 RESID 55 (I): H 8.655 8.655 8.645 0.010 RESID 56 (A): N 123.896 123.896 124.450 -0.554 RESID 56 (A): HA 3.761 3.761 3.906 -0.145 RESID 56 (A): C 179.581 179.581 179.479 0.102 RESID 56 (A): CA 55.612 55.612 55.721 -0.109 RESID 56 (A): CB 17.649 17.649 18.041 -0.392 RESID 56 (A): H 9.063 9.063 8.893 0.170 RESID 57 (S): N 114.014 114.014 115.776 -1.762 RESID 57 (S): HA 4.165 4.165 4.246 -0.081 RESID 57 (S): C 175.540 175.540 176.717 -1.177 RESID 57 (S): CA 61.491 61.491 61.791 -0.300 RESID 57 (S): CB 62.640 62.640 63.172 -0.532 RESID 57 (S): H 7.918 7.918 8.896 -0.978 RESID 58 (F): N 125.013 125.013 124.094 0.919 RESID 58 (F): HA 4.018 4.018 4.320 -0.302 RESID 58 (F): C 177.343 177.343 176.905 0.438 RESID 58 (F): CA 61.676 61.676 60.366 1.310 RESID 58 (F): CB 39.184 39.184 38.782 0.402 RESID 58 (F): H 8.024 8.024 8.022 0.002 RESID 59 (V): N 120.373 120.373 120.829 -0.456 RESID 59 (V): HA 3.657 3.657 3.245 0.412 RESID 59 (V): C 175.403 175.403 178.148 -2.745 RESID 59 (V): CA 66.102 66.102 67.226 -1.124 RESID 59 (V): CB 31.438 31.438 31.531 -0.093 RESID 59 (V): H 9.263 9.263 8.941 0.322 RESID 60 (M): N 120.360 120.360 119.190 1.170 RESID 60 (M): HA 4.002 4.002 3.886 0.116 RESID 60 (M): C 177.417 177.417 178.606 -1.189 RESID 60 (M): CA 59.396 59.396 59.797 -0.401 RESID 60 (M): CB 31.986 31.986 32.587 -0.601 RESID 60 (M): H 7.826 7.826 8.977 -1.151 RESID 61 (S): N 113.289 113.289 114.645 -1.356 RESID 61 (S): HA 4.035 4.035 4.196 -0.161 RESID 61 (S): CA 61.619 61.619 61.267 0.352 RESID 61 (S): CB 62.600 62.600 62.732 -0.132 RESID 61 (S): H 7.230 7.230 8.022 -0.792 RESID 62 (F): N 126.395 126.395 124.198 2.197 RESID 62 (F): HA 3.641 3.641 3.684 -0.043 RESID 62 (F): CA 61.944 61.944 62.272 -0.328 RESID 62 (F): CB 40.462 40.462 38.628 1.834 RESID 62 (F): H 8.681 8.681 8.871 -0.190 RESID 63 (K): N 116.676 116.676 117.453 -0.777 RESID 63 (K): HA 4.032 4.032 3.973 0.059 RESID 63 (K): C 177.262 177.262 178.811 -1.549 RESID 63 (K): CA 58.688 58.688 59.337 -0.649 RESID 63 (K): CB 32.849 32.849 32.126 0.723 RESID 63 (K): H 8.585 8.585 8.749 -0.164 RESID 64 (I): N 117.020 117.020 117.903 -0.883 RESID 64 (I): HA 3.523 3.523 3.767 -0.244 RESID 64 (I): C 176.151 176.151 177.972 -1.821 RESID 64 (I): CA 62.993 62.993 63.874 -0.881 RESID 64 (I): CB 38.177 38.177 37.732 0.445 RESID 64 (I): H 6.751 6.751 7.352 -0.601 RESID 65 (K): N 120.165 120.165 119.276 0.889 RESID 65 (K): HA 3.439 3.439 3.936 -0.497 RESID 65 (K): C 175.133 175.133 177.303 -2.170 RESID 65 (K): CA 58.955 58.955 58.072 0.883 RESID 65 (K): CB 32.957 32.957 32.544 0.413 RESID 65 (K): H 7.058 7.058 7.917 -0.859 RESID 66 (Y): N 115.421 115.421 120.025 -4.604 RESID 66 (Y): HA 4.888 4.888 4.799 0.089 RESID 66 (Y): C 173.061 173.061 174.996 -1.935 RESID 66 (Y): CA 54.529 54.529 53.895 0.634 RESID 66 (Y): CB 36.669 36.669 37.411 -0.742 RESID 66 (Y): H 7.784 7.784 8.145 -0.361 RESID 67 (P): HA 4.357 4.357 4.399 -0.042 RESID 67 (P): CA 64.510 64.510 64.632 -0.122 RESID 67 (P): CB 31.905 31.905 32.221 -0.316 RESID 68 (D): N 117.110 117.110 116.909 0.201 RESID 68 (D): HA 4.727 4.727 4.544 0.183 RESID 68 (D): C 175.024 175.024 176.256 -1.232 RESID 68 (D): CA 54.743 54.743 55.311 -0.568 RESID 68 (D): CB 40.494 40.494 40.778 -0.284 RESID 68 (D): H 8.548 8.548 8.637 -0.089 RESID 69 (D): N 122.994 122.994 118.878 4.116 RESID 69 (D): HA 4.991 4.991 4.473 0.518 RESID 69 (D): C 174.782 174.782 177.747 -2.965 RESID 69 (D): CA 54.315 54.315 53.782 0.533 RESID 69 (D): CB 40.163 40.163 41.092 -0.929 RESID 69 (D): H 7.545 7.545 7.596 -0.051 RESID 70 (G): N 107.712 107.712 109.005 -1.293 RESID 70 (G): C 173.987 173.987 175.638 -1.651 RESID 70 (G): CA 47.332 47.332 47.466 -0.134 RESID 70 (G): H 7.879 7.879 7.838 0.041 RESID 71 (D): N 119.785 119.785 122.146 -2.361 RESID 71 (D): HA 4.195 4.195 4.447 -0.252 RESID 71 (D): C 177.114 177.114 178.397 -1.283 RESID 71 (D): CA 57.052 57.052 57.166 -0.114 RESID 71 (D): CB 39.345 39.345 40.274 -0.929 RESID 71 (D): H 8.447 8.447 7.924 0.523 RESID 72 (L): N 119.776 119.776 121.298 -1.522 RESID 72 (L): HA 3.867 3.867 4.000 -0.133 RESID 72 (L): C 176.531 176.531 178.236 -1.705 RESID 72 (L): CA 57.452 57.452 58.123 -0.671 RESID 72 (L): CB 41.735 41.735 41.910 -0.175 RESID 72 (L): H 7.562 7.562 7.762 -0.200 RESID 73 (S): N 113.964 113.964 115.053 -1.089 RESID 73 (S): HA 3.605 3.605 4.034 -0.429 RESID 73 (S): C 174.610 174.610 176.583 -1.973 RESID 73 (S): CA 62.161 62.161 62.412 -0.251 RESID 73 (S): CB 62.158 62.158 62.661 -0.503 RESID 73 (S): H 8.050 8.050 8.307 -0.257 RESID 74 (E): N 119.742 119.742 121.939 -2.197 RESID 74 (E): HA 4.071 4.071 4.011 0.060 RESID 74 (E): C 178.089 178.089 178.634 -0.545 RESID 74 (E): CA 59.102 59.102 59.225 -0.123 RESID 74 (E): CB 29.213 29.213 29.346 -0.133 RESID 74 (E): H 8.623 8.623 8.355 0.268 RESID 75 (L): N 122.325 122.325 122.539 -0.214 RESID 75 (L): HA 4.243 4.243 4.236 0.007 RESID 75 (L): C 177.962 177.962 179.090 -1.128 RESID 75 (L): CA 57.380 57.380 57.383 -0.003 RESID 75 (L): CB 41.404 41.404 41.171 0.233 RESID 75 (L): H 7.255 7.255 8.010 -0.755 RESID 76 (V): N 119.514 119.514 119.447 0.067 RESID 76 (V): HA 3.587 3.587 3.687 -0.100 RESID 76 (V): C 176.909 176.909 178.630 -1.721 RESID 76 (V): CA 67.260 67.260 67.062 0.198 RESID 76 (V): CB 30.943 30.943 30.556 0.387 RESID 76 (V): H 8.235 8.235 8.954 -0.719 RESID 77 (E): N 118.692 118.692 120.001 -1.309 RESID 77 (E): HA 3.739 3.739 3.907 -0.168 RESID 77 (E): C 177.692 177.692 179.225 -1.533 RESID 77 (E): CA 61.007 61.007 60.316 0.691 RESID 77 (E): CB 29.157 29.157 29.339 -0.182 RESID 77 (E): H 8.204 8.204 8.707 -0.503 RESID 78 (E): N 121.945 121.945 120.292 1.653 RESID 78 (E): HA 4.028 4.028 4.042 -0.014 RESID 78 (E): C 176.559 176.559 178.981 -2.422 RESID 78 (E): CA 59.574 59.574 59.775 -0.201 RESID 78 (E): CB 29.885 29.885 29.720 0.165 RESID 78 (E): H 8.058 8.058 8.665 -0.607 RESID 79 (Y): N 119.945 119.945 121.851 -1.906 RESID 79 (Y): HA 4.400 4.400 4.559 -0.159 RESID 79 (Y): C 178.365 178.365 178.272 0.093 RESID 79 (Y): CA 60.101 60.101 59.730 0.372 RESID 79 (Y): CB 38.638 38.638 38.288 0.350 RESID 79 (Y): H 8.347 8.347 8.777 -0.430 RESID 80 (L): N 123.586 123.586 120.414 3.172 RESID 80 (L): HA 3.649 3.649 3.826 -0.177 RESID 80 (L): C 177.594 177.594 179.211 -1.617 RESID 80 (L): CA 58.679 58.679 58.334 0.345 RESID 80 (L): CB 40.642 40.642 41.419 -0.777 RESID 80 (L): H 9.113 9.113 8.859 0.254 RESID 81 (D): N 121.522 121.522 119.466 2.056 RESID 81 (D): HA 4.406 4.406 4.265 0.141 RESID 81 (D): C 178.021 178.021 178.344 -0.323 RESID 81 (D): CA 57.689 57.689 58.371 -0.682 RESID 81 (D): CB 40.642 40.642 40.779 -0.137 RESID 81 (D): H 8.228 8.228 8.860 -0.632 RESID 82 (D): N 120.931 120.931 119.586 1.345 RESID 82 (D): HA 4.422 4.422 4.446 -0.024 RESID 82 (D): C 178.342 178.342 178.993 -0.651 RESID 82 (D): CA 57.907 57.907 57.835 0.072 RESID 82 (D): CB 40.833 40.833 40.516 0.317 RESID 82 (D): H 9.139 9.139 8.761 0.378 RESID 83 (T): N 118.686 118.686 117.583 1.103 RESID 83 (T): HA 3.415 3.415 3.699 -0.284 RESID 83 (T): C 173.663 173.663 176.616 -2.953 RESID 83 (T): CA 67.258 67.258 66.834 0.424 RESID 83 (T): CB 68.017 68.017 68.913 -0.896 RESID 83 (T): H 8.394 8.394 8.681 -0.287 RESID 84 (Y): N 122.004 122.004 123.393 -1.389 RESID 84 (Y): HA 3.743 3.743 4.099 -0.356 RESID 84 (Y): C 177.983 177.983 177.888 0.095 RESID 84 (Y): CA 62.107 62.107 62.231 -0.124 RESID 84 (Y): CB 38.451 38.451 38.389 0.062 RESID 84 (Y): H 8.561 8.561 9.102 -0.541 RESID 85 (T): N 116.249 116.249 115.726 0.523 RESID 85 (T): HA 3.409 3.409 4.031 -0.622 RESID 85 (T): C 174.628 174.628 176.067 -1.439 RESID 85 (T): CA 66.483 66.483 66.665 -0.182 RESID 85 (T): CB 68.604 68.604 68.843 -0.239 RESID 85 (T): H 8.749 8.749 8.827 -0.078 RESID 86 (L): N 121.835 121.835 120.770 1.065 RESID 86 (L): HA 3.555 3.555 3.823 -0.268 RESID 86 (L): C 176.057 176.057 178.910 -2.853 RESID 86 (L): CA 58.006 58.006 57.431 0.575 RESID 86 (L): CB 41.773 41.773 40.723 1.050 RESID 86 (L): H 7.257 7.257 8.412 -1.155 RESID 87 (F): N 111.264 111.264 116.323 -5.059 RESID 87 (F): HA 3.977 3.977 4.113 -0.136 RESID 87 (F): C 174.687 174.687 177.759 -3.072 RESID 87 (F): CA 60.740 60.740 60.750 -0.010 RESID 87 (F): CB 38.431 38.431 37.914 0.517 RESID 87 (F): H 7.168 7.168 8.203 -1.035 RESID 88 (S): N 112.848 112.848 113.496 -0.648 RESID 88 (S): HA 4.207 4.207 4.158 0.049 RESID 88 (S): C 172.760 172.760 174.244 -1.484 RESID 88 (S): CA 58.725 58.725 60.080 -1.355 RESID 88 (S): CB 63.342 63.342 63.520 -0.178 RESID 88 (S): H 7.290 7.290 7.926 -0.636 RESID 89 (S): N 116.554 116.554 118.195 -1.641 RESID 89 (S): HA 4.347 4.347 4.588 -0.241 RESID 89 (S): C 172.251 172.251 173.905 -1.654 RESID 89 (S): CA 57.597 57.597 57.377 0.220 RESID 89 (S): CB 64.426 64.426 63.199 1.227 RESID 89 (S): H 7.064 7.064 7.666 -0.602 RESID 90 (Y): N 122.348 122.348 125.675 -3.327 RESID 90 (Y): HA 4.343 4.343 4.398 -0.055 RESID 90 (Y): C 175.043 175.043 177.307 -2.264 RESID 90 (Y): CA 58.972 58.972 61.573 -2.601 RESID 90 (Y): CB 37.626 37.626 38.872 -1.246 RESID 90 (Y): H 8.446 8.446 8.103 0.343 RESID 91 (G): N 111.349 111.349 103.415 7.934 RESID 91 (G): C 170.874 170.874 173.378 -2.504 RESID 91 (G): CA 44.734 44.734 43.670 1.064 RESID 91 (G): H 7.820 7.820 8.154 -0.334 RESID 92 (I): N 121.703 121.703 123.239 -1.536 RESID 92 (I): HA 3.878 3.878 3.863 0.015 RESID 92 (I): C 173.956 173.956 175.626 -1.670 RESID 92 (I): CA 60.127 60.127 61.200 -1.073 RESID 92 (I): CB 38.442 38.442 35.942 2.500 RESID 92 (I): H 8.032 8.032 8.290 -0.258 RESID 93 (N): N 125.791 125.791 124.822 0.969 RESID 93 (N): HA 4.914 4.914 4.826 0.088 RESID 93 (N): C 173.468 173.468 173.704 -0.236 RESID 93 (N): CA 51.442 51.442 51.688 -0.246 RESID 93 (N): CB 40.147 40.147 41.291 -1.144 RESID 93 (N): H 8.423 8.423 8.110 0.313 RESID 94 (D): N 122.019 122.019 118.506 3.513 RESID 94 (D): HA 4.491 4.491 4.414 0.077 RESID 94 (D): CA 59.118 59.118 55.517 3.601 RESID 94 (D): CB 39.288 39.288 40.477 -1.189 RESID 94 (D): H 8.710 8.710 8.619 0.091 RESID 95 (P): HA 4.154 4.154 4.190 -0.036 RESID 95 (P): CA 66.554 66.554 65.412 1.142 RESID 95 (P): CB 30.749 30.749 31.867 -1.118 RESID 96 (E): N 117.965 117.965 118.256 -0.291 RESID 96 (E): HA 3.861 3.861 3.975 -0.114 RESID 96 (E): C 177.730 177.730 178.720 -0.990 RESID 96 (E): CA 59.882 59.882 60.277 -0.395 RESID 96 (E): CB 28.838 28.838 28.824 0.014 RESID 96 (E): H 7.954 7.954 8.437 -0.483 RESID 97 (L): N 124.427 124.427 119.247 5.180 RESID 97 (L): HA 4.109 4.109 4.084 0.025 RESID 97 (L): C 177.211 177.211 178.558 -1.347 RESID 97 (L): CA 58.051 58.051 58.168 -0.117 RESID 97 (L): CB 41.771 41.771 41.823 -0.052 RESID 97 (L): H 7.825 7.825 7.609 0.216 RESID 98 (Q): N 117.195 117.195 118.084 -0.889 RESID 98 (Q): HA 3.990 3.990 4.019 -0.029 RESID 98 (Q): C 177.762 177.762 178.791 -1.029 RESID 98 (Q): CA 58.623 58.623 58.531 0.092 RESID 98 (Q): CB 28.001 28.001 27.921 0.080 RESID 98 (Q): H 8.481 8.481 7.735 0.746 RESID 99 (R): N 119.687 119.687 120.471 -0.784 RESID 99 (R): HA 3.922 3.922 4.056 -0.134 RESID 99 (R): C 176.055 176.055 178.560 -2.505 RESID 99 (R): CA 59.613 59.613 60.324 -0.711 RESID 99 (R): CB 30.322 30.322 30.027 0.295 RESID 99 (R): H 7.836 7.836 8.826 -0.990 RESID 100 (W): N 119.762 119.762 121.623 -1.861 RESID 100 (W): HA 4.229 4.229 4.705 -0.476 RESID 100 (W): C 176.004 176.004 179.237 -3.233 RESID 100 (W): CA 62.005 62.005 61.757 0.248 RESID 100 (W): CB 28.948 28.948 29.109 -0.161 RESID 100 (W): H 7.731 7.731 8.027 -0.296 RESID 101 (Q): N 115.464 115.464 116.994 -1.530 RESID 101 (Q): HA 3.485 3.485 4.093 -0.608 RESID 101 (Q): C 177.498 177.498 178.959 -1.461 RESID 101 (Q): CA 59.164 59.164 59.172 -0.008 RESID 101 (Q): CB 28.082 28.082 28.477 -0.395 RESID 101 (Q): H 8.277 8.277 8.338 -0.061 RESID 102 (K): N 119.856 119.856 119.810 0.046 RESID 102 (K): HA 3.912 3.912 4.021 -0.109 RESID 102 (K): C 178.364 178.364 179.256 -0.892 RESID 102 (K): CA 59.179 59.179 59.553 -0.374 RESID 102 (K): CB 31.825 31.825 32.401 -0.576 RESID 102 (K): H 8.047 8.047 8.334 -0.287 RESID 103 (T): N 121.217 121.217 115.990 5.227 RESID 103 (T): HA 3.658 3.658 3.923 -0.265 RESID 103 (T): C 174.266 174.266 176.294 -2.028 RESID 103 (T): CA 66.206 66.206 66.580 -0.374 RESID 103 (T): CB 67.515 67.515 68.515 -1.000 RESID 103 (T): H 8.816 8.816 8.756 0.060 RESID 104 (K): N 122.265 122.265 121.035 1.230 RESID 104 (K): HA 3.051 3.051 3.262 -0.211 RESID 104 (K): C 176.952 176.952 178.333 -1.381 RESID 104 (K): CA 60.520 60.520 58.908 1.612 RESID 104 (K): CB 30.340 30.340 30.660 -0.320 RESID 104 (K): H 8.258 8.258 7.569 0.689 RESID 105 (E): N 118.912 118.912 119.077 -0.165 RESID 105 (E): HA 3.598 3.598 3.638 -0.040 RESID 105 (E): C 178.038 178.038 179.073 -1.035 RESID 105 (E): CA 59.518 59.518 59.314 0.204 RESID 105 (E): CB 29.032 29.032 28.989 0.043 RESID 105 (E): H 7.963 7.963 7.387 0.576 RESID 106 (R): N 120.201 120.201 120.012 0.189 RESID 106 (R): HA 3.696 3.696 3.990 -0.294 RESID 106 (R): C 177.744 177.744 178.817 -1.073 RESID 106 (R): CA 59.994 59.994 59.141 0.853 RESID 106 (R): CB 30.788 30.788 30.088 0.700 RESID 106 (R): H 7.940 7.940 8.355 -0.415 RESID 107 (L): N 120.982 120.982 120.511 0.471 RESID 107 (L): HA 3.745 3.745 4.007 -0.262 RESID 107 (L): C 176.173 176.173 178.698 -2.525 RESID 107 (L): CA 57.437 57.437 58.371 -0.934 RESID 107 (L): CB 40.869 40.869 41.995 -1.127 RESID 107 (L): H 8.242 8.242 8.485 -0.243 RESID 108 (F): N 117.793 117.793 116.697 1.096 RESID 108 (F): HA 4.002 4.002 4.236 -0.234 RESID 108 (F): C 177.654 177.654 177.550 0.104 RESID 108 (F): CA 61.189 61.189 61.245 -0.056 RESID 108 (F): CB 36.785 36.785 38.081 -1.296 RESID 108 (F): H 8.772 8.772 8.852 -0.080 RESID 109 (R): N 121.726 121.726 118.988 2.738 RESID 109 (R): HA 4.006 4.006 4.025 -0.019 RESID 109 (R): C 177.785 177.785 177.888 -0.103 RESID 109 (R): CA 59.342 59.342 58.326 1.016 RESID 109 (R): CB 29.798 29.798 29.539 0.259 RESID 109 (R): H 7.865 7.865 7.838 0.027 RESID 110 (L): N 121.486 121.486 118.462 3.024 RESID 110 (L): HA 4.094 4.094 3.943 0.151 RESID 110 (L): C 178.537 178.537 178.692 -0.155 RESID 110 (L): CA 57.841 57.841 57.878 -0.037 RESID 110 (L): CB 40.821 40.821 42.055 -1.234 RESID 110 (L): H 7.338 7.338 7.639 -0.301 RESID 111 (F): N 115.883 115.883 116.970 -1.087 RESID 111 (F): HA 4.316 4.316 4.091 0.225 RESID 111 (F): C 175.369 175.369 177.566 -2.197 RESID 111 (F): CA 59.079 59.079 61.025 -1.946 RESID 111 (F): CB 38.511 38.511 38.571 -0.060 RESID 111 (F): H 7.584 7.584 7.814 -0.230 RESID 112 (S): N 111.693 111.693 113.245 -1.552 RESID 112 (S): HA 4.329 4.329 4.365 -0.036 RESID 112 (S): C 173.353 173.353 174.677 -1.324 RESID 112 (S): CA 59.050 59.050 59.202 -0.152 RESID 112 (S): CB 63.841 63.841 63.271 0.570 RESID 112 (S): H 7.554 7.554 8.227 -0.673 RESID 113 (G): N 109.665 109.665 107.369 2.296 RESID 113 (G): C 173.407 173.407 173.266 0.141 RESID 113 (G): CA 45.374 45.374 44.960 0.414 RESID 113 (G): H 7.781 7.781 7.466 0.315 RESID 114 (E): N 121.028 121.028 119.786 1.242 RESID 114 (E): HA 4.002 4.002 4.447 -0.445 RESID 114 (E): C 175.971 175.971 176.142 -0.171 RESID 114 (E): CA 58.310 58.310 53.648 4.662 RESID 114 (E): CB 30.164 30.164 30.701 -0.537 RESID 114 (E): H 8.414 8.414 7.876 0.538 RESID 115 (Y): N 118.828 118.828 118.146 0.682 RESID 115 (Y): HA 4.312 4.312 4.286 0.026 RESID 115 (Y): C 175.248 175.248 178.191 -2.943 RESID 115 (Y): CA 59.734 59.734 59.809 -0.075 RESID 115 (Y): CB 38.371 38.371 37.218 1.153 RESID 115 (Y): H 7.939 7.939 7.492 0.447 RESID 116 (I): N 120.412 120.412 120.299 0.113 RESID 116 (I): HA 3.743 3.743 3.555 0.188 RESID 116 (I): C 175.591 175.591 177.988 -2.397 RESID 116 (I): CA 62.136 62.136 63.350 -1.214 RESID 116 (I): CB 37.227 37.227 36.117 1.110 RESID 116 (I): H 7.892 7.892 7.769 0.123 RESID 117 (S): N 117.142 117.142 116.064 1.078 RESID 117 (S): HA 4.141 4.141 4.120 0.021 RESID 117 (S): C 174.795 174.795 176.176 -1.381 RESID 117 (S): CA 60.437 60.437 61.196 -0.759 RESID 117 (S): CB 62.987 62.987 62.881 0.106 RESID 117 (S): H 8.127 8.127 8.345 -0.218 RESID 118 (T): N 115.779 115.779 115.789 -0.010 RESID 118 (T): HA 3.987 3.987 4.013 -0.026 RESID 118 (T): C 174.025 174.025 175.737 -1.712 RESID 118 (T): CA 64.026 64.026 64.715 -0.689 RESID 118 (T): CB 68.953 68.953 68.804 0.149 RESID 118 (T): H 7.872 7.872 7.257 0.615 RESID 119 (L): N 122.845 122.845 121.697 1.148 RESID 119 (L): HA 4.048 4.048 3.802 0.246 RESID 119 (L): C 176.246 176.246 176.861 -0.615 RESID 119 (L): CA 56.081 56.081 57.290 -1.209 RESID 119 (L): CB 42.205 42.205 42.267 -0.062 RESID 119 (L): H 7.679 7.679 7.883 -0.204 RESID 120 (M): N 117.447 117.447 116.151 1.296 RESID 120 (M): HA 4.243 4.243 4.308 -0.065 RESID 120 (M): C 174.594 174.594 176.050 -1.456 RESID 120 (M): CA 55.470 55.470 55.949 -0.478 RESID 120 (M): CB 32.606 32.606 31.397 1.209 RESID 120 (M): H 7.812 7.812 7.985 -0.173 RESID 121 (K): N 121.578 121.578 125.379 -3.801 RESID 121 (K): HA 4.235 4.235 4.104 0.131 RESID 121 (K): C 174.539 174.539 177.153 -2.614 RESID 121 (K): CA 56.481 56.481 58.671 -2.190 RESID 121 (K): CB 32.966 32.966 32.757 0.209 RESID 121 (K): H 7.790 7.790 8.177 -0.387 N HA C CA CB H RESID 3 (E): -0.991 -0.371 -1.071 2.240 -0.164 -0.003 RESID 4 (Y): -5.901 0.095 -1.605 -1.908 0.481 0.123 RESID 5 (S): 5.329 -0.343 -0.291 0.969 -1.730 -0.114 RESID 6 (P): ----- 0.131 ----- 0.642 -0.052 ----- RESID 8 (R): ----- -0.489 ----- 0.184 0.020 ----- RESID 9 (H): -2.650 -0.061 -1.328 -1.293 0.492 -0.571 RESID 10 (D): 3.959 -0.357 -1.666 0.203 0.603 0.055 RESID 11 (V): -2.252 -0.578 -2.599 -0.112 -0.017 1.103 RESID 12 (A): -0.514 0.027 -0.141 -0.309 -0.565 -1.047 RESID 13 (Q): 0.517 -0.058 -2.556 -0.827 -0.753 -0.521 RESID 14 (L): 0.337 -0.590 -1.634 -0.624 0.265 -0.836 RESID 15 (K): 1.652 -0.751 -2.655 1.012 1.278 0.577 RESID 16 (F): -1.801 0.118 -0.436 -1.517 0.197 -0.703 RESID 17 (L): 1.854 -0.383 -1.179 -0.716 1.025 -0.296 RESID 18 (C): -2.557 0.021 -0.406 1.649 1.063 0.005 RESID 19 (E): 3.278 -0.180 -3.100 -0.050 0.010 -0.188 RESID 20 (S): 0.402 -0.222 -2.029 -0.231 -1.071 -0.309 RESID 21 (L): -2.841 -0.163 -2.505 -0.514 -0.372 -0.729 RESID 22 (Y): -0.577 0.193 -2.562 1.097 -0.807 -1.758 RESID 23 (D): -0.567 -0.317 0.129 -0.448 -0.862 0.253 RESID 24 (E): 0.953 -0.050 -1.137 -0.933 -0.550 -0.185 RESID 25 (G): 2.753 ----- -2.523 0.089 ----- -0.317 RESID 26 (I): -1.517 0.078 -0.127 -1.490 -1.069 -0.113 RESID 27 (A): 0.656 0.006 -1.370 -0.976 -0.167 -0.832 RESID 28 (T): 0.889 -0.469 -1.632 -0.123 -0.866 -0.094 RESID 29 (L): 1.785 -0.179 -2.054 -0.501 0.505 -0.867 RESID 30 (G): ----- ----- ----- -1.242 ----- ----- RESID 31 (D): 1.456 -0.227 0.675 0.456 -1.834 0.204 RESID 32 (S): -1.231 -0.377 2.855 0.927 -1.270 -0.311 RESID 33 (H): ----- 0.060 ----- -0.895 -0.126 ----- RESID 34 (H): 2.768 -0.128 ----- 0.661 -0.043 0.141 RESID 35 (G): 2.557 ----- -1.681 -0.495 ----- 0.023 RESID 36 (W): 1.821 -0.534 -0.961 1.845 -1.504 0.073 RESID 37 (V): 6.277 -0.288 -1.739 -1.173 0.359 -0.582 RESID 38 (N): 0.929 -0.497 -1.795 1.168 0.581 -0.897 RESID 39 (D): -3.827 0.455 -2.324 -1.745 -1.237 -0.375 RESID 40 (P): ----- -0.144 ----- -0.640 0.929 ----- RESID 41 (T): -1.768 -0.013 -1.519 -1.801 0.431 -0.157 RESID 42 (S): 1.321 -0.147 -2.982 0.146 -0.626 -0.061 RESID 43 (A): -3.596 -0.018 -0.356 -0.193 0.195 -0.278 RESID 44 (V): 0.319 0.283 -1.679 -0.961 0.829 -0.184 RESID 45 (N): 4.360 0.001 -1.833 0.684 -0.620 0.275 RESID 46 (L): 0.964 0.130 -0.957 -0.302 -0.718 -0.379 RESID 47 (Q): 0.822 0.074 -0.976 -0.707 -0.606 -0.674 RESID 48 (L): 2.921 -0.027 -1.364 -0.393 0.580 -1.134 RESID 49 (N): -0.449 0.009 -0.306 -1.370 -0.785 -0.621 RESID 50 (D): -0.516 -0.112 -1.093 -0.018 -0.403 -0.413 RESID 51 (L): 1.775 0.198 -2.040 -1.066 -1.022 -0.899 RESID 52 (I): 1.342 -0.156 -1.838 1.004 0.636 -0.470 RESID 53 (E): -1.052 0.006 -0.631 -0.532 -0.188 -0.069 RESID 54 (H): 0.124 0.080 -0.641 0.441 0.025 -0.775 RESID 55 (I): 1.586 -0.251 -1.395 1.104 -0.799 0.010 RESID 56 (A): -0.554 -0.145 0.102 -0.109 -0.392 0.170 RESID 57 (S): -1.762 -0.081 -1.177 -0.300 -0.532 -0.978 RESID 58 (F): 0.919 -0.302 0.438 1.310 0.402 0.002 RESID 59 (V): -0.456 0.412 -2.745 -1.124 -0.093 0.322 RESID 60 (M): 1.170 0.116 -1.189 -0.401 -0.601 -1.151 RESID 61 (S): -1.356 -0.161 ----- 0.352 -0.132 -0.792 RESID 62 (F): 2.197 -0.043 ----- -0.328 1.834 -0.190 RESID 63 (K): -0.777 0.059 -1.549 -0.649 0.723 -0.164 RESID 64 (I): -0.883 -0.244 -1.821 -0.881 0.445 -0.601 RESID 65 (K): 0.889 -0.497 -2.170 0.883 0.413 -0.859 RESID 66 (Y): -4.604 0.089 -1.935 0.634 -0.742 -0.361 RESID 67 (P): ----- -0.042 ----- -0.122 -0.316 ----- RESID 68 (D): 0.201 0.183 -1.232 -0.568 -0.284 -0.089 RESID 69 (D): 4.116 0.518 -2.965 0.533 -0.929 -0.051 RESID 70 (G): -1.293 ----- -1.651 -0.134 ----- 0.041 RESID 71 (D): -2.361 -0.252 -1.283 -0.114 -0.929 0.523 RESID 72 (L): -1.522 -0.133 -1.705 -0.671 -0.175 -0.200 RESID 73 (S): -1.089 -0.429 -1.973 -0.251 -0.503 -0.257 RESID 74 (E): -2.197 0.060 -0.545 -0.123 -0.133 0.268 RESID 75 (L): -0.214 0.007 -1.128 -0.003 0.233 -0.755 RESID 76 (V): 0.067 -0.100 -1.721 0.198 0.387 -0.719 RESID 77 (E): -1.309 -0.168 -1.533 0.691 -0.182 -0.503 RESID 78 (E): 1.653 -0.014 -2.422 -0.201 0.165 -0.607 RESID 79 (Y): -1.906 -0.159 0.093 0.372 0.350 -0.430 RESID 80 (L): 3.172 -0.177 -1.617 0.345 -0.777 0.254 RESID 81 (D): 2.056 0.141 -0.323 -0.682 -0.137 -0.632 RESID 82 (D): 1.345 -0.024 -0.651 0.072 0.317 0.378 RESID 83 (T): 1.103 -0.284 -2.953 0.424 -0.896 -0.287 RESID 84 (Y): -1.389 -0.356 0.095 -0.124 0.062 -0.541 RESID 85 (T): 0.523 -0.622 -1.439 -0.182 -0.239 -0.078 RESID 86 (L): 1.065 -0.268 -2.853 0.575 1.050 -1.155 RESID 87 (F): -5.059 -0.136 -3.072 -0.010 0.517 -1.035 RESID 88 (S): -0.648 0.049 -1.484 -1.355 -0.178 -0.636 RESID 89 (S): -1.641 -0.241 -1.654 0.220 1.227 -0.602 RESID 90 (Y): -3.327 -0.055 -2.264 -2.601 -1.246 0.343 RESID 91 (G): 7.934 ----- -2.504 1.064 ----- -0.334 RESID 92 (I): -1.536 0.015 -1.670 -1.073 2.500 -0.258 RESID 93 (N): 0.969 0.088 -0.236 -0.246 -1.144 0.313 RESID 94 (D): 3.513 0.077 ----- 3.601 -1.189 0.091 RESID 95 (P): ----- -0.036 ----- 1.142 -1.118 ----- RESID 96 (E): -0.291 -0.114 -0.990 -0.395 0.014 -0.483 RESID 97 (L): 5.180 0.025 -1.347 -0.117 -0.052 0.216 RESID 98 (Q): -0.889 -0.029 -1.029 0.092 0.080 0.746 RESID 99 (R): -0.784 -0.134 -2.505 -0.711 0.295 -0.990 RESID 100 (W): -1.861 -0.476 -3.233 0.248 -0.161 -0.296 RESID 101 (Q): -1.530 -0.608 -1.461 -0.008 -0.395 -0.061 RESID 102 (K): 0.046 -0.109 -0.892 -0.374 -0.576 -0.287 RESID 103 (T): 5.227 -0.265 -2.028 -0.374 -1.000 0.060 RESID 104 (K): 1.230 -0.211 -1.381 1.612 -0.320 0.689 RESID 105 (E): -0.165 -0.040 -1.035 0.204 0.043 0.576 RESID 106 (R): 0.189 -0.294 -1.073 0.853 0.700 -0.415 RESID 107 (L): 0.471 -0.262 -2.525 -0.934 -1.127 -0.243 RESID 108 (F): 1.096 -0.234 0.104 -0.056 -1.296 -0.080 RESID 109 (R): 2.738 -0.019 -0.103 1.016 0.259 0.027 RESID 110 (L): 3.024 0.151 -0.155 -0.037 -1.234 -0.301 RESID 111 (F): -1.087 0.225 -2.197 -1.946 -0.060 -0.230 RESID 112 (S): -1.552 -0.036 -1.324 -0.152 0.570 -0.673 RESID 113 (G): 2.296 ----- 0.141 0.414 ----- 0.315 RESID 114 (E): 1.242 -0.445 -0.171 4.662 -0.537 0.538 RESID 115 (Y): 0.682 0.026 -2.943 -0.075 1.153 0.447 RESID 116 (I): 0.113 0.188 -2.397 -1.214 1.110 0.123 RESID 117 (S): 1.078 0.021 -1.381 -0.759 0.106 -0.218 RESID 118 (T): -0.010 -0.026 -1.712 -0.689 0.149 0.615 RESID 119 (L): 1.148 0.246 -0.615 -1.209 -0.062 -0.204 RESID 120 (M): 1.296 -0.065 -1.456 -0.478 1.209 -0.173 RESID 121 (K): -3.801 0.131 -2.614 -2.190 0.209 -0.387 DATA CS_STAT_INFO N RMS: 2.324 ppm Count: 112 Average Difference: -0.313 +/- 2.314 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 125 Average Difference: 0.106 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 1.711 ppm Count: 108 Average Difference: 1.388 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 119 Average Difference: 0.099 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 0.771 ppm Count: 113 Average Difference: 0.129 +/- 0.763 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 112 Average Difference: 0.244 +/- 0.477 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 121.595 1.354 RESID 2 (D): HA 4.444 4.444 5.013 -0.569 RESID 2 (D): C 174.891 174.891 175.040 -0.149 RESID 2 (D): CA 53.622 53.622 54.062 -0.440 RESID 2 (D): CB 41.319 41.319 42.666 -1.347 RESID 2 (D): H 8.386 8.386 8.363 0.023 RESID 3 (E): N 119.296 119.296 121.805 -2.509 RESID 3 (E): HA 3.864 3.864 4.323 -0.459 RESID 3 (E): C 175.006 175.006 176.274 -1.268 RESID 3 (E): CA 58.073 58.073 56.581 1.492 RESID 3 (E): CB 29.567 29.567 29.819 -0.252 RESID 3 (E): H 8.601 8.601 8.766 -0.165 RESID 4 (Y): N 118.038 118.038 120.710 -2.672 RESID 4 (Y): HA 4.453 4.453 4.554 -0.101 RESID 4 (Y): C 174.761 174.761 175.416 -0.655 RESID 4 (Y): CA 57.574 57.574 58.216 -0.642 RESID 4 (Y): CB 38.995 38.995 39.068 -0.073 RESID 4 (Y): H 8.049 8.049 7.932 0.117 RESID 5 (S): N 118.519 118.519 114.751 3.768 RESID 5 (S): HA 4.444 4.444 4.432 0.012 RESID 5 (S): C 171.907 171.907 172.022 -0.115 RESID 5 (S): CA 57.173 57.173 58.642 -1.469 RESID 5 (S): CB 62.104 62.104 62.699 -0.595 RESID 5 (S): H 7.759 7.759 8.036 -0.277 RESID 6 (P): HA 4.444 4.444 4.658 -0.214 RESID 6 (P): CA 63.597 63.597 62.346 1.250 RESID 6 (P): CB 32.048 32.048 31.922 0.126 RESID 8 (R): HA 3.788 3.788 4.079 -0.291 RESID 8 (R): CA 59.500 59.500 60.331 -0.831 RESID 8 (R): CB 29.581 29.581 29.457 0.124 RESID 9 (H): N 118.064 118.064 117.472 0.592 RESID 9 (H): HA 4.282 4.282 4.247 0.035 RESID 9 (H): C 176.264 176.264 177.657 -1.393 RESID 9 (H): CA 59.043 59.043 59.677 -0.634 RESID 9 (H): CB 30.389 30.389 29.721 0.668 RESID 9 (H): H 7.291 7.291 8.576 -1.285 RESID 10 (D): N 122.089 122.089 120.181 1.908 RESID 10 (D): HA 4.583 4.583 4.852 -0.269 RESID 10 (D): C 177.261 177.261 179.311 -2.050 RESID 10 (D): CA 57.872 57.872 58.142 -0.270 RESID 10 (D): CB 40.569 40.569 40.943 -0.374 RESID 10 (D): H 8.221 8.221 8.835 -0.614 RESID 11 (V): N 119.318 119.318 121.043 -1.725 RESID 11 (V): HA 3.487 3.487 4.008 -0.521 RESID 11 (V): C 175.661 175.661 178.248 -2.587 RESID 11 (V): CA 66.879 66.879 66.643 0.236 RESID 11 (V): CB 31.426 31.426 31.090 0.336 RESID 11 (V): H 8.850 8.850 8.644 0.206 RESID 12 (A): N 121.749 121.749 122.361 -0.612 RESID 12 (A): HA 3.769 3.769 3.850 -0.081 RESID 12 (A): C 179.484 179.484 179.537 -0.053 RESID 12 (A): CA 55.268 55.268 55.667 -0.399 RESID 12 (A): CB 17.742 17.742 18.180 -0.438 RESID 12 (A): H 7.676 7.676 9.000 -1.324 RESID 13 (Q): N 119.544 119.544 118.927 0.617 RESID 13 (Q): HA 4.007 4.007 3.916 0.091 RESID 13 (Q): C 176.075 176.075 178.481 -2.406 RESID 13 (Q): CA 58.232 58.232 59.342 -1.110 RESID 13 (Q): CB 27.750 27.750 28.430 -0.680 RESID 13 (Q): H 8.151 8.151 8.505 -0.354 RESID 14 (L): N 121.127 121.127 120.921 0.206 RESID 14 (L): HA 3.556 3.556 4.246 -0.690 RESID 14 (L): C 176.935 176.935 178.513 -1.578 RESID 14 (L): CA 57.724 57.724 57.801 -0.077 RESID 14 (L): CB 41.687 41.687 41.397 0.290 RESID 14 (L): H 7.889 7.889 8.934 -1.045 RESID 15 (K): N 120.458 120.458 119.518 0.940 RESID 15 (K): HA 2.662 2.662 2.913 -0.251 RESID 15 (K): C 176.022 176.022 178.594 -2.572 RESID 15 (K): CA 60.038 60.038 59.525 0.513 RESID 15 (K): CB 32.211 32.211 31.824 0.387 RESID 15 (K): H 8.174 8.174 8.302 -0.128 RESID 16 (F): N 119.257 119.257 120.719 -1.462 RESID 16 (F): HA 4.187 4.187 4.125 0.062 RESID 16 (F): C 177.917 177.917 177.845 0.072 RESID 16 (F): CA 60.330 60.330 61.266 -0.936 RESID 16 (F): CB 38.494 38.494 38.937 -0.443 RESID 16 (F): H 7.855 7.855 8.687 -0.832 RESID 17 (L): N 121.489 121.489 120.358 1.131 RESID 17 (L): HA 3.598 3.598 3.952 -0.354 RESID 17 (L): C 177.988 177.988 179.246 -1.258 RESID 17 (L): CA 57.962 57.962 58.285 -0.323 RESID 17 (L): CB 41.698 41.698 40.512 1.186 RESID 17 (L): H 8.560 8.560 8.869 -0.309 RESID 18 (C): N 116.216 116.216 119.293 -3.077 RESID 18 (C): HA 4.235 4.235 4.284 -0.049 RESID 18 (C): C 176.987 176.987 177.612 -0.625 RESID 18 (C): CA 65.574 65.574 63.056 2.518 RESID 18 (C): CB 27.304 27.304 26.900 0.404 RESID 18 (C): H 8.194 8.194 8.449 -0.255 RESID 19 (E): N 123.947 123.947 120.130 3.817 RESID 19 (E): HA 3.885 3.885 4.188 -0.303 RESID 19 (E): C 176.436 176.436 179.003 -2.567 RESID 19 (E): CA 59.886 59.886 59.880 0.007 RESID 19 (E): CB 29.281 29.281 29.610 -0.330 RESID 19 (E): H 8.842 8.842 8.632 0.210 RESID 20 (S): N 116.500 116.500 116.059 0.441 RESID 20 (S): HA 4.056 4.056 3.960 0.096 RESID 20 (S): C 174.835 174.835 176.676 -1.841 RESID 20 (S): CA 61.729 61.729 61.871 -0.142 RESID 20 (S): CB 62.360 62.360 62.700 -0.340 RESID 20 (S): H 8.198 8.198 8.447 -0.249 RESID 21 (L): N 121.186 121.186 121.946 -0.760 RESID 21 (L): HA 3.911 3.911 4.105 -0.194 RESID 21 (L): C 175.905 175.905 178.276 -2.371 RESID 21 (L): CA 57.953 57.953 57.828 0.125 RESID 21 (L): CB 41.609 41.609 42.183 -0.574 RESID 21 (L): H 7.970 7.970 8.389 -0.419 RESID 22 (Y): N 119.690 119.690 120.309 -0.619 RESID 22 (Y): HA 4.318 4.318 4.215 0.103 RESID 22 (Y): C 175.453 175.453 177.586 -2.133 RESID 22 (Y): CA 62.240 62.240 59.934 2.306 RESID 22 (Y): CB 37.143 37.143 37.608 -0.465 RESID 22 (Y): H 7.473 7.473 7.618 -0.145 RESID 23 (D): N 118.291 118.291 118.743 -0.452 RESID 23 (D): HA 4.047 4.047 4.309 -0.262 RESID 23 (D): C 178.796 178.796 178.605 0.191 RESID 23 (D): CA 57.284 57.284 58.082 -0.798 RESID 23 (D): CB 39.883 39.883 40.898 -1.016 RESID 23 (D): H 8.249 8.249 7.911 0.338 RESID 24 (E): N 120.605 120.605 119.300 1.305 RESID 24 (E): HA 3.931 3.931 4.005 -0.074 RESID 24 (E): C 178.457 178.457 179.320 -0.863 RESID 24 (E): CA 58.561 58.561 59.261 -0.700 RESID 24 (E): CB 28.922 28.922 29.423 -0.501 RESID 24 (E): H 8.347 8.347 8.022 0.325 RESID 25 (G): N 111.777 111.777 109.292 2.485 RESID 25 (G): C 173.906 173.906 176.515 -2.609 RESID 25 (G): CA 47.468 47.468 47.524 -0.056 RESID 25 (G): H 8.701 8.701 9.105 -0.404 RESID 26 (I): N 122.263 122.263 123.059 -0.796 RESID 26 (I): HA 3.757 3.757 3.886 -0.129 RESID 26 (I): C 178.116 178.116 178.748 -0.632 RESID 26 (I): CA 62.231 62.231 63.355 -1.124 RESID 26 (I): CB 35.688 35.688 36.855 -1.167 RESID 26 (I): H 8.717 8.717 8.455 0.262 RESID 27 (A): N 122.092 122.092 122.537 -0.445 RESID 27 (A): HA 3.960 3.960 4.049 -0.089 RESID 27 (A): C 178.428 178.428 178.792 -0.364 RESID 27 (A): CA 54.493 54.493 54.985 -0.492 RESID 27 (A): CB 18.050 18.050 18.670 -0.620 RESID 27 (A): H 7.672 7.672 8.339 -0.667 RESID 28 (T): N 115.031 115.031 113.375 1.656 RESID 28 (T): HA 3.734 3.734 4.306 -0.572 RESID 28 (T): C 174.403 174.403 177.170 -2.767 RESID 28 (T): CA 65.750 65.750 65.219 0.531 RESID 28 (T): CB 68.530 68.530 69.359 -0.829 RESID 28 (T): H 7.554 7.554 7.867 -0.313 RESID 29 (L): N 121.356 121.356 120.560 0.796 RESID 29 (L): HA 3.810 3.810 4.235 -0.425 RESID 29 (L): C 176.694 176.694 178.506 -1.812 RESID 29 (L): CA 56.494 56.494 56.670 -0.176 RESID 29 (L): CB 42.179 42.179 41.676 0.503 RESID 29 (L): H 7.580 7.580 8.864 -1.284 RESID 30 (G): CA 44.903 44.903 44.369 0.534 RESID 31 (D): N 119.983 119.983 120.846 -0.863 RESID 31 (D): HA 4.563 4.563 4.639 -0.076 RESID 31 (D): C 175.609 175.609 176.809 -1.200 RESID 31 (D): CA 53.883 53.883 55.095 -1.212 RESID 31 (D): CB 41.558 41.558 42.227 -0.669 RESID 31 (D): H 8.017 8.017 7.495 0.522 RESID 32 (S): N 118.027 118.027 113.566 4.461 RESID 32 (S): HA 4.191 4.191 4.533 -0.342 RESID 32 (S): C 178.747 178.747 175.757 2.990 RESID 32 (S): CA 59.247 59.247 59.857 -0.610 RESID 32 (S): CB 63.224 63.224 61.747 1.477 RESID 32 (S): H 8.284 8.284 8.905 -0.621 RESID 33 (H): HA 4.345 4.345 4.264 0.081 RESID 33 (H): CA 57.029 57.029 59.373 -2.344 RESID 33 (H): CB 29.559 29.559 30.066 -0.507 RESID 34 (H): N 117.885 117.885 115.366 2.519 RESID 34 (H): HA 4.484 4.484 4.383 0.101 RESID 34 (H): CA 55.947 55.947 55.524 0.423 RESID 34 (H): CB 29.767 29.767 29.431 0.336 RESID 34 (H): H 7.896 7.896 7.345 0.551 RESID 35 (G): N 108.681 108.681 106.946 1.735 RESID 35 (G): C 172.466 172.466 173.823 -1.357 RESID 35 (G): CA 45.299 45.299 45.185 0.114 RESID 35 (G): H 7.864 7.864 7.896 -0.032 RESID 36 (W): N 120.973 120.973 119.315 1.658 RESID 36 (W): HA 4.494 4.494 4.657 -0.163 RESID 36 (W): C 174.594 174.594 176.458 -1.864 RESID 36 (W): CA 57.866 57.866 55.861 2.005 RESID 36 (W): CB 29.587 29.587 29.919 -0.333 RESID 36 (W): H 7.809 7.809 7.291 0.518 RESID 37 (V): N 122.778 122.778 116.299 6.479 RESID 37 (V): HA 3.787 3.787 4.260 -0.473 RESID 37 (V): C 173.396 173.396 174.953 -1.557 RESID 37 (V): CA 61.284 61.284 60.510 0.774 RESID 37 (V): CB 33.534 33.534 33.863 -0.329 RESID 37 (V): H 7.712 7.712 8.150 -0.438 RESID 38 (N): N 121.869 121.869 120.583 1.286 RESID 38 (N): HA 4.235 4.235 4.686 -0.451 RESID 38 (N): C 172.186 172.186 174.070 -1.884 RESID 38 (N): CA 54.070 54.070 53.072 0.998 RESID 38 (N): CB 40.629 40.629 40.162 0.467 RESID 38 (N): H 7.768 7.768 8.738 -0.970 RESID 39 (D): N 123.332 123.332 126.472 -3.140 RESID 39 (D): HA 4.859 4.859 4.889 -0.030 RESID 39 (D): C 173.301 173.301 175.040 -1.739 RESID 39 (D): CA 49.860 49.860 50.851 -0.991 RESID 39 (D): CB 41.708 41.708 42.507 -0.799 RESID 39 (D): H 8.300 8.300 8.596 -0.296 RESID 40 (P): HA 4.156 4.156 4.341 -0.185 RESID 40 (P): CA 63.934 63.934 64.263 -0.329 RESID 40 (P): CB 32.892 32.892 31.941 0.951 RESID 41 (T): N 107.824 107.824 109.340 -1.516 RESID 41 (T): HA 4.191 4.191 4.114 0.077 RESID 41 (T): C 173.405 173.405 175.008 -1.603 RESID 41 (T): CA 61.283 61.283 63.448 -2.165 RESID 41 (T): CB 69.351 69.351 68.962 0.389 RESID 41 (T): H 7.923 7.923 8.022 -0.099 RESID 42 (S): N 118.745 118.745 118.615 0.130 RESID 42 (S): HA 4.187 4.187 4.142 0.045 RESID 42 (S): C 172.750 172.750 175.764 -3.014 RESID 42 (S): CA 58.320 58.320 58.965 -0.645 RESID 42 (S): CB 64.569 64.569 63.658 0.911 RESID 42 (S): H 7.705 7.705 7.636 0.069 RESID 43 (A): N 124.591 124.591 129.711 -5.120 RESID 43 (A): HA 3.960 3.960 3.942 0.018 RESID 43 (A): C 178.795 178.795 179.181 -0.386 RESID 43 (A): CA 55.136 55.136 55.196 -0.059 RESID 43 (A): CB 18.144 18.144 18.563 -0.419 RESID 43 (A): H 8.540 8.540 8.829 -0.289 RESID 44 (V): N 115.734 115.734 116.371 -0.637 RESID 44 (V): HA 3.719 3.719 3.441 0.278 RESID 44 (V): C 176.057 176.057 177.630 -1.573 RESID 44 (V): CA 64.702 64.702 65.941 -1.239 RESID 44 (V): CB 31.735 31.735 30.950 0.785 RESID 44 (V): H 7.836 7.836 7.903 -0.067 RESID 45 (N): N 123.038 123.038 118.757 4.281 RESID 45 (N): HA 4.044 4.044 3.857 0.187 RESID 45 (N): C 176.022 176.022 177.663 -1.641 RESID 45 (N): CA 56.835 56.835 56.228 0.607 RESID 45 (N): CB 37.721 37.721 38.474 -0.753 RESID 45 (N): H 7.709 7.709 7.525 0.184 RESID 46 (L): N 122.005 122.005 120.756 1.249 RESID 46 (L): HA 3.926 3.926 3.739 0.187 RESID 46 (L): C 178.192 178.192 178.971 -0.779 RESID 46 (L): CA 58.043 58.043 58.218 -0.175 RESID 46 (L): CB 40.830 40.830 41.470 -0.640 RESID 46 (L): H 8.239 8.239 8.538 -0.299 RESID 47 (Q): N 119.394 119.394 118.744 0.650 RESID 47 (Q): HA 3.971 3.971 3.871 0.100 RESID 47 (Q): C 177.762 177.762 178.724 -0.962 RESID 47 (Q): CA 58.691 58.691 59.210 -0.519 RESID 47 (Q): CB 28.127 28.127 28.663 -0.536 RESID 47 (Q): H 7.825 7.825 8.458 -0.633 RESID 48 (L): N 122.808 122.808 119.727 3.081 RESID 48 (L): HA 3.743 3.743 3.837 -0.094 RESID 48 (L): C 177.366 177.366 178.721 -1.355 RESID 48 (L): CA 58.274 58.274 57.831 0.443 RESID 48 (L): CB 41.459 41.459 40.607 0.852 RESID 48 (L): H 7.625 7.625 8.678 -1.053 RESID 49 (N): N 117.784 117.784 118.601 -0.817 RESID 49 (N): HA 4.286 4.286 4.312 -0.026 RESID 49 (N): C 176.893 176.893 177.652 -0.759 RESID 49 (N): CA 56.136 56.136 57.127 -0.991 RESID 49 (N): CB 37.610 37.610 38.114 -0.504 RESID 49 (N): H 7.797 7.797 8.238 -0.441 RESID 50 (D): N 120.887 120.887 121.531 -0.644 RESID 50 (D): HA 4.304 4.304 4.414 -0.110 RESID 50 (D): C 177.452 177.452 178.425 -0.973 RESID 50 (D): CA 57.387 57.387 57.378 0.009 RESID 50 (D): CB 40.590 40.590 40.916 -0.326 RESID 50 (D): H 7.868 7.868 8.391 -0.523 RESID 51 (L): N 123.117 123.117 120.773 2.344 RESID 51 (L): HA 4.158 4.158 3.835 0.323 RESID 51 (L): C 177.345 177.345 179.090 -1.745 RESID 51 (L): CA 57.964 57.964 59.464 -1.500 RESID 51 (L): CB 41.001 41.001 41.993 -0.992 RESID 51 (L): H 7.627 7.627 8.452 -0.825 RESID 52 (I): N 120.007 120.007 118.640 1.367 RESID 52 (I): HA 3.367 3.367 3.483 -0.116 RESID 52 (I): C 176.246 176.246 178.052 -1.806 RESID 52 (I): CA 67.020 67.020 66.008 1.012 RESID 52 (I): CB 38.182 38.182 37.520 0.661 RESID 52 (I): H 8.309 8.309 8.785 -0.476 RESID 53 (E): N 117.619 117.619 119.214 -1.595 RESID 53 (E): HA 3.931 3.931 3.965 -0.034 RESID 53 (E): C 178.193 178.193 178.908 -0.715 RESID 53 (E): CA 59.453 59.453 60.049 -0.596 RESID 53 (E): CB 29.348 29.348 29.636 -0.288 RESID 53 (E): H 7.965 7.965 7.886 0.079 RESID 54 (H): N 120.335 120.335 120.437 -0.102 RESID 54 (H): HA 4.312 4.312 4.286 0.026 RESID 54 (H): C 177.331 177.331 177.900 -0.569 RESID 54 (H): CA 59.562 59.562 60.224 -0.662 RESID 54 (H): CB 30.197 30.197 29.816 0.381 RESID 54 (H): H 8.117 8.117 8.842 -0.725 RESID 55 (I): N 120.694 120.694 119.253 1.441 RESID 55 (I): HA 3.439 3.439 3.726 -0.287 RESID 55 (I): C 176.281 176.281 177.920 -1.639 RESID 55 (I): CA 65.951 65.951 65.517 0.434 RESID 55 (I): CB 37.029 37.029 37.606 -0.577 RESID 55 (I): H 8.655 8.655 8.884 -0.229 RESID 56 (A): N 123.896 123.896 123.130 0.766 RESID 56 (A): HA 3.761 3.761 3.909 -0.148 RESID 56 (A): C 179.581 179.581 179.806 -0.225 RESID 56 (A): CA 55.612 55.612 55.768 -0.156 RESID 56 (A): CB 17.649 17.649 18.056 -0.407 RESID 56 (A): H 9.063 9.063 8.637 0.426 RESID 57 (S): N 114.014 114.014 115.821 -1.807 RESID 57 (S): HA 4.165 4.165 4.237 -0.072 RESID 57 (S): C 175.540 175.540 176.812 -1.272 RESID 57 (S): CA 61.491 61.491 61.349 0.142 RESID 57 (S): CB 62.640 62.640 62.790 -0.150 RESID 57 (S): H 7.918 7.918 8.794 -0.876 RESID 58 (F): N 125.013 125.013 124.776 0.237 RESID 58 (F): HA 4.018 4.018 4.353 -0.335 RESID 58 (F): C 177.343 177.343 177.696 -0.353 RESID 58 (F): CA 61.676 61.676 60.465 1.211 RESID 58 (F): CB 39.184 39.184 38.797 0.386 RESID 58 (F): H 8.024 8.024 8.451 -0.427 RESID 59 (V): N 120.373 120.373 120.002 0.371 RESID 59 (V): HA 3.657 3.657 3.108 0.549 RESID 59 (V): C 175.403 175.403 177.765 -2.362 RESID 59 (V): CA 66.102 66.102 66.879 -0.777 RESID 59 (V): CB 31.438 31.438 31.409 0.029 RESID 59 (V): H 9.263 9.263 8.839 0.424 RESID 60 (M): N 120.360 120.360 118.927 1.433 RESID 60 (M): HA 4.002 4.002 3.878 0.124 RESID 60 (M): C 177.417 177.417 178.472 -1.055 RESID 60 (M): CA 59.396 59.396 59.765 -0.369 RESID 60 (M): CB 31.986 31.986 32.519 -0.533 RESID 60 (M): H 7.826 7.826 8.676 -0.850 RESID 61 (S): N 113.289 113.289 114.657 -1.368 RESID 61 (S): HA 4.035 4.035 4.165 -0.130 RESID 61 (S): CA 61.619 61.619 61.347 0.272 RESID 61 (S): CB 62.600 62.600 63.048 -0.448 RESID 61 (S): H 7.230 7.230 7.717 -0.487 RESID 62 (F): N 126.395 126.395 124.977 1.418 RESID 62 (F): HA 3.641 3.641 3.894 -0.253 RESID 62 (F): CA 61.944 61.944 62.351 -0.407 RESID 62 (F): CB 40.462 40.462 38.792 1.670 RESID 62 (F): H 8.681 8.681 8.455 0.226 RESID 63 (K): N 116.676 116.676 117.024 -0.348 RESID 63 (K): HA 4.032 4.032 4.197 -0.165 RESID 63 (K): C 177.262 177.262 178.638 -1.376 RESID 63 (K): CA 58.688 58.688 59.050 -0.362 RESID 63 (K): CB 32.849 32.849 32.090 0.758 RESID 63 (K): H 8.585 8.585 8.750 -0.165 RESID 64 (I): N 117.020 117.020 118.675 -1.655 RESID 64 (I): HA 3.523 3.523 3.785 -0.262 RESID 64 (I): C 176.151 176.151 177.684 -1.533 RESID 64 (I): CA 62.993 62.993 63.525 -0.532 RESID 64 (I): CB 38.177 38.177 38.030 0.147 RESID 64 (I): H 6.751 6.751 7.695 -0.944 RESID 65 (K): N 120.165 120.165 118.237 1.928 RESID 65 (K): HA 3.439 3.439 3.925 -0.486 RESID 65 (K): C 175.133 175.133 176.943 -1.810 RESID 65 (K): CA 58.955 58.955 59.179 -0.224 RESID 65 (K): CB 32.957 32.957 33.019 -0.062 RESID 65 (K): H 7.058 7.058 7.990 -0.932 RESID 66 (Y): N 115.421 115.421 117.841 -2.420 RESID 66 (Y): HA 4.888 4.888 4.656 0.232 RESID 66 (Y): C 173.061 173.061 173.094 -0.033 RESID 66 (Y): CA 54.529 54.529 55.593 -1.064 RESID 66 (Y): CB 36.669 36.669 41.294 -4.625 RESID 66 (Y): H 7.784 7.784 8.053 -0.269 RESID 67 (P): HA 4.357 4.357 4.637 -0.280 RESID 67 (P): CA 64.510 64.510 63.922 0.588 RESID 67 (P): CB 31.905 31.905 32.601 -0.696 RESID 68 (D): N 117.110 117.110 120.249 -3.139 RESID 68 (D): HA 4.727 4.727 4.313 0.414 RESID 68 (D): C 175.024 175.024 176.301 -1.277 RESID 68 (D): CA 54.743 54.743 56.329 -1.586 RESID 68 (D): CB 40.494 40.494 40.287 0.207 RESID 68 (D): H 8.548 8.548 7.995 0.553 RESID 69 (D): N 122.994 122.994 116.343 6.651 RESID 69 (D): HA 4.991 4.991 4.500 0.491 RESID 69 (D): C 174.782 174.782 177.880 -3.098 RESID 69 (D): CA 54.315 54.315 53.822 0.493 RESID 69 (D): CB 40.163 40.163 40.193 -0.030 RESID 69 (D): H 7.545 7.545 8.223 -0.678 RESID 70 (G): N 107.712 107.712 109.526 -1.814 RESID 70 (G): C 173.987 173.987 175.513 -1.526 RESID 70 (G): CA 47.332 47.332 47.772 -0.440 RESID 70 (G): H 7.879 7.879 8.019 -0.140 RESID 71 (D): N 119.785 119.785 121.643 -1.858 RESID 71 (D): HA 4.195 4.195 4.443 -0.248 RESID 71 (D): C 177.114 177.114 178.215 -1.101 RESID 71 (D): CA 57.052 57.052 57.665 -0.613 RESID 71 (D): CB 39.345 39.345 40.682 -1.337 RESID 71 (D): H 8.447 8.447 8.211 0.236 RESID 72 (L): N 119.776 119.776 121.092 -1.316 RESID 72 (L): HA 3.867 3.867 4.135 -0.268 RESID 72 (L): C 176.531 176.531 177.827 -1.296 RESID 72 (L): CA 57.452 57.452 57.798 -0.346 RESID 72 (L): CB 41.735 41.735 41.478 0.257 RESID 72 (L): H 7.562 7.562 8.239 -0.677 RESID 73 (S): N 113.964 113.964 116.183 -2.219 RESID 73 (S): HA 3.605 3.605 3.989 -0.384 RESID 73 (S): C 174.610 174.610 176.708 -2.098 RESID 73 (S): CA 62.161 62.161 62.502 -0.341 RESID 73 (S): CB 62.158 62.158 62.407 -0.249 RESID 73 (S): H 8.050 8.050 8.267 -0.217 RESID 74 (E): N 119.742 119.742 123.005 -3.263 RESID 74 (E): HA 4.071 4.071 3.963 0.108 RESID 74 (E): C 178.089 178.089 178.755 -0.666 RESID 74 (E): CA 59.102 59.102 59.651 -0.549 RESID 74 (E): CB 29.213 29.213 29.687 -0.474 RESID 74 (E): H 8.623 8.623 8.562 0.061 RESID 75 (L): N 122.325 122.325 120.420 1.905 RESID 75 (L): HA 4.243 4.243 4.363 -0.120 RESID 75 (L): C 177.962 177.962 179.481 -1.519 RESID 75 (L): CA 57.380 57.380 57.594 -0.214 RESID 75 (L): CB 41.404 41.404 41.262 0.142 RESID 75 (L): H 7.255 7.255 8.278 -1.023 RESID 76 (V): N 119.514 119.514 119.478 0.036 RESID 76 (V): HA 3.587 3.587 3.732 -0.145 RESID 76 (V): C 176.909 176.909 178.085 -1.176 RESID 76 (V): CA 67.260 67.260 67.526 -0.266 RESID 76 (V): CB 30.943 30.943 31.099 -0.157 RESID 76 (V): H 8.235 8.235 8.808 -0.573 RESID 77 (E): N 118.692 118.692 119.777 -1.085 RESID 77 (E): HA 3.739 3.739 3.862 -0.123 RESID 77 (E): C 177.692 177.692 179.204 -1.512 RESID 77 (E): CA 61.007 61.007 60.177 0.830 RESID 77 (E): CB 29.157 29.157 29.259 -0.102 RESID 77 (E): H 8.204 8.204 8.781 -0.577 RESID 78 (E): N 121.945 121.945 120.372 1.573 RESID 78 (E): HA 4.028 4.028 4.066 -0.038 RESID 78 (E): C 176.559 176.559 178.886 -2.327 RESID 78 (E): CA 59.574 59.574 59.412 0.162 RESID 78 (E): CB 29.885 29.885 29.715 0.170 RESID 78 (E): H 8.058 8.058 8.405 -0.347 RESID 79 (Y): N 119.945 119.945 121.890 -1.945 RESID 79 (Y): HA 4.400 4.400 4.202 0.198 RESID 79 (Y): C 178.365 178.365 177.852 0.513 RESID 79 (Y): CA 60.101 60.101 60.289 -0.188 RESID 79 (Y): CB 38.638 38.638 38.153 0.485 RESID 79 (Y): H 8.347 8.347 8.869 -0.522 RESID 80 (L): N 123.586 123.586 119.606 3.980 RESID 80 (L): HA 3.649 3.649 3.608 0.041 RESID 80 (L): C 177.594 177.594 179.076 -1.482 RESID 80 (L): CA 58.679 58.679 58.381 0.298 RESID 80 (L): CB 40.642 40.642 41.292 -0.650 RESID 80 (L): H 9.113 9.113 8.828 0.285 RESID 81 (D): N 121.522 121.522 119.329 2.193 RESID 81 (D): HA 4.406 4.406 4.252 0.154 RESID 81 (D): C 178.021 178.021 178.182 -0.161 RESID 81 (D): CA 57.689 57.689 57.917 -0.228 RESID 81 (D): CB 40.642 40.642 40.573 0.069 RESID 81 (D): H 8.228 8.228 8.243 -0.015 RESID 82 (D): N 120.931 120.931 119.426 1.505 RESID 82 (D): HA 4.422 4.422 4.424 -0.002 RESID 82 (D): C 178.342 178.342 178.898 -0.556 RESID 82 (D): CA 57.907 57.907 57.846 0.061 RESID 82 (D): CB 40.833 40.833 40.915 -0.082 RESID 82 (D): H 9.139 9.139 8.704 0.435 RESID 83 (T): N 118.686 118.686 116.544 2.142 RESID 83 (T): HA 3.415 3.415 3.664 -0.249 RESID 83 (T): C 173.663 173.663 176.503 -2.840 RESID 83 (T): CA 67.258 67.258 66.872 0.386 RESID 83 (T): CB 68.017 68.017 68.859 -0.842 RESID 83 (T): H 8.394 8.394 8.795 -0.401 RESID 84 (Y): N 122.004 122.004 123.103 -1.099 RESID 84 (Y): HA 3.743 3.743 4.118 -0.375 RESID 84 (Y): C 177.983 177.983 177.670 0.313 RESID 84 (Y): CA 62.107 62.107 62.114 -0.007 RESID 84 (Y): CB 38.451 38.451 38.352 0.099 RESID 84 (Y): H 8.561 8.561 8.685 -0.124 RESID 85 (T): N 116.249 116.249 115.698 0.551 RESID 85 (T): HA 3.409 3.409 3.924 -0.515 RESID 85 (T): C 174.628 174.628 176.321 -1.693 RESID 85 (T): CA 66.483 66.483 66.131 0.352 RESID 85 (T): CB 68.604 68.604 68.543 0.061 RESID 85 (T): H 8.749 8.749 8.718 0.031 RESID 86 (L): N 121.835 121.835 121.172 0.663 RESID 86 (L): HA 3.555 3.555 3.861 -0.306 RESID 86 (L): C 176.057 176.057 179.249 -3.192 RESID 86 (L): CA 58.006 58.006 57.177 0.829 RESID 86 (L): CB 41.773 41.773 40.403 1.370 RESID 86 (L): H 7.257 7.257 7.759 -0.502 RESID 87 (F): N 111.264 111.264 114.913 -3.649 RESID 87 (F): HA 3.977 3.977 4.142 -0.165 RESID 87 (F): C 174.687 174.687 177.382 -2.695 RESID 87 (F): CA 60.740 60.740 60.034 0.706 RESID 87 (F): CB 38.431 38.431 37.695 0.736 RESID 87 (F): H 7.168 7.168 7.303 -0.135 RESID 88 (S): N 112.848 112.848 112.765 0.083 RESID 88 (S): HA 4.207 4.207 4.109 0.098 RESID 88 (S): C 172.760 172.760 174.621 -1.861 RESID 88 (S): CA 58.725 58.725 60.047 -1.322 RESID 88 (S): CB 63.342 63.342 63.760 -0.418 RESID 88 (S): H 7.290 7.290 7.552 -0.262 RESID 89 (S): N 116.554 116.554 117.347 -0.793 RESID 89 (S): HA 4.347 4.347 4.586 -0.239 RESID 89 (S): C 172.251 172.251 174.138 -1.887 RESID 89 (S): CA 57.597 57.597 57.926 -0.329 RESID 89 (S): CB 64.426 64.426 64.240 0.186 RESID 89 (S): H 7.064 7.064 7.825 -0.761 RESID 90 (Y): N 122.348 122.348 124.601 -2.253 RESID 90 (Y): HA 4.343 4.343 4.235 0.108 RESID 90 (Y): C 175.043 175.043 176.788 -1.745 RESID 90 (Y): CA 58.972 58.972 61.503 -2.531 RESID 90 (Y): CB 37.626 37.626 38.873 -1.247 RESID 90 (Y): H 8.446 8.446 8.986 -0.540 RESID 91 (G): N 111.349 111.349 104.322 7.027 RESID 91 (G): C 170.874 170.874 173.344 -2.470 RESID 91 (G): CA 44.734 44.734 44.118 0.616 RESID 91 (G): H 7.820 7.820 8.065 -0.245 RESID 92 (I): N 121.703 121.703 123.407 -1.704 RESID 92 (I): HA 3.878 3.878 3.919 -0.041 RESID 92 (I): C 173.956 173.956 175.555 -1.599 RESID 92 (I): CA 60.127 60.127 60.167 -0.041 RESID 92 (I): CB 38.442 38.442 37.957 0.485 RESID 92 (I): H 8.032 8.032 8.348 -0.316 RESID 93 (N): N 125.791 125.791 124.166 1.625 RESID 93 (N): HA 4.914 4.914 4.922 -0.008 RESID 93 (N): C 173.468 173.468 175.314 -1.846 RESID 93 (N): CA 51.442 51.442 52.195 -0.753 RESID 93 (N): CB 40.147 40.147 41.462 -1.315 RESID 93 (N): H 8.423 8.423 8.439 -0.016 RESID 94 (D): N 122.019 122.019 124.398 -2.379 RESID 94 (D): HA 4.491 4.491 4.543 -0.052 RESID 94 (D): CA 59.118 59.118 59.034 0.084 RESID 94 (D): CB 39.288 39.288 39.737 -0.449 RESID 94 (D): H 8.710 8.710 9.001 -0.291 RESID 95 (P): HA 4.154 4.154 4.258 -0.104 RESID 95 (P): CA 66.554 66.554 66.150 0.404 RESID 95 (P): CB 30.749 30.749 31.325 -0.576 RESID 96 (E): N 117.965 117.965 118.256 -0.291 RESID 96 (E): HA 3.861 3.861 4.063 -0.202 RESID 96 (E): C 177.730 177.730 179.220 -1.490 RESID 96 (E): CA 59.882 59.882 60.076 -0.194 RESID 96 (E): CB 28.838 28.838 28.940 -0.102 RESID 96 (E): H 7.954 7.954 8.489 -0.535 RESID 97 (L): N 124.427 124.427 122.081 2.346 RESID 97 (L): HA 4.109 4.109 3.955 0.154 RESID 97 (L): C 177.211 177.211 178.589 -1.378 RESID 97 (L): CA 58.051 58.051 58.665 -0.614 RESID 97 (L): CB 41.771 41.771 41.823 -0.052 RESID 97 (L): H 7.825 7.825 8.382 -0.557 RESID 98 (Q): N 117.195 117.195 117.852 -0.657 RESID 98 (Q): HA 3.990 3.990 4.095 -0.105 RESID 98 (Q): C 177.762 177.762 178.936 -1.174 RESID 98 (Q): CA 58.623 58.623 58.466 0.157 RESID 98 (Q): CB 28.001 28.001 27.750 0.251 RESID 98 (Q): H 8.481 8.481 8.897 -0.416 RESID 99 (R): N 119.687 119.687 121.219 -1.532 RESID 99 (R): HA 3.922 3.922 4.089 -0.167 RESID 99 (R): C 176.055 176.055 178.346 -2.291 RESID 99 (R): CA 59.613 59.613 58.966 0.647 RESID 99 (R): CB 30.322 30.322 29.906 0.416 RESID 99 (R): H 7.836 7.836 8.307 -0.471 RESID 100 (W): N 119.762 119.762 121.763 -2.001 RESID 100 (W): HA 4.229 4.229 4.470 -0.241 RESID 100 (W): C 176.004 176.004 178.371 -2.367 RESID 100 (W): CA 62.005 62.005 61.442 0.563 RESID 100 (W): CB 28.948 28.948 29.055 -0.107 RESID 100 (W): H 7.731 7.731 8.814 -1.083 RESID 101 (Q): N 115.464 115.464 116.970 -1.506 RESID 101 (Q): HA 3.485 3.485 3.274 0.211 RESID 101 (Q): C 177.498 177.498 178.286 -0.788 RESID 101 (Q): CA 59.164 59.164 59.444 -0.280 RESID 101 (Q): CB 28.082 28.082 28.144 -0.062 RESID 101 (Q): H 8.277 8.277 8.699 -0.422 RESID 102 (K): N 119.856 119.856 119.569 0.287 RESID 102 (K): HA 3.912 3.912 4.120 -0.208 RESID 102 (K): C 178.364 178.364 179.223 -0.859 RESID 102 (K): CA 59.179 59.179 59.579 -0.400 RESID 102 (K): CB 31.825 31.825 32.257 -0.432 RESID 102 (K): H 8.047 8.047 8.437 -0.390 RESID 103 (T): N 121.217 121.217 115.791 5.426 RESID 103 (T): HA 3.658 3.658 3.938 -0.280 RESID 103 (T): C 174.266 174.266 176.635 -2.369 RESID 103 (T): CA 66.206 66.206 66.440 -0.234 RESID 103 (T): CB 67.515 67.515 68.248 -0.733 RESID 103 (T): H 8.816 8.816 8.404 0.412 RESID 104 (K): N 122.265 122.265 121.169 1.096 RESID 104 (K): HA 3.051 3.051 3.453 -0.402 RESID 104 (K): C 176.952 176.952 179.016 -2.064 RESID 104 (K): CA 60.520 60.520 59.297 1.223 RESID 104 (K): CB 30.340 30.340 31.655 -1.315 RESID 104 (K): H 8.258 8.258 7.741 0.517 RESID 105 (E): N 118.912 118.912 118.516 0.396 RESID 105 (E): HA 3.598 3.598 3.669 -0.071 RESID 105 (E): C 178.038 178.038 178.780 -0.742 RESID 105 (E): CA 59.518 59.518 59.050 0.468 RESID 105 (E): CB 29.032 29.032 28.841 0.191 RESID 105 (E): H 7.963 7.963 8.148 -0.185 RESID 106 (R): N 120.201 120.201 120.086 0.115 RESID 106 (R): HA 3.696 3.696 3.975 -0.280 RESID 106 (R): C 177.744 177.744 179.035 -1.291 RESID 106 (R): CA 59.994 59.994 59.346 0.648 RESID 106 (R): CB 30.788 30.788 30.051 0.737 RESID 106 (R): H 7.940 7.940 8.379 -0.439 RESID 107 (L): N 120.982 120.982 119.923 1.059 RESID 107 (L): HA 3.745 3.745 4.046 -0.301 RESID 107 (L): C 176.173 176.173 179.028 -2.855 RESID 107 (L): CA 57.437 57.437 58.743 -1.306 RESID 107 (L): CB 40.869 40.869 41.950 -1.081 RESID 107 (L): H 8.242 8.242 7.861 0.381 RESID 108 (F): N 117.793 117.793 118.994 -1.201 RESID 108 (F): HA 4.002 4.002 4.215 -0.213 RESID 108 (F): C 177.654 177.654 177.810 -0.156 RESID 108 (F): CA 61.189 61.189 61.794 -0.605 RESID 108 (F): CB 36.785 36.785 38.208 -1.423 RESID 108 (F): H 8.772 8.772 8.313 0.459 RESID 109 (R): N 121.726 121.726 119.233 2.493 RESID 109 (R): HA 4.006 4.006 3.968 0.038 RESID 109 (R): C 177.785 177.785 178.754 -0.969 RESID 109 (R): CA 59.342 59.342 58.993 0.349 RESID 109 (R): CB 29.798 29.798 29.338 0.460 RESID 109 (R): H 7.865 7.865 8.368 -0.503 RESID 110 (L): N 121.486 121.486 119.130 2.356 RESID 110 (L): HA 4.094 4.094 3.771 0.323 RESID 110 (L): C 178.537 178.537 179.458 -0.921 RESID 110 (L): CA 57.841 57.841 58.053 -0.212 RESID 110 (L): CB 40.821 40.821 41.773 -0.952 RESID 110 (L): H 7.338 7.338 7.516 -0.178 RESID 111 (F): N 115.883 115.883 117.403 -1.520 RESID 111 (F): HA 4.316 4.316 4.220 0.096 RESID 111 (F): C 175.369 175.369 177.326 -1.957 RESID 111 (F): CA 59.079 59.079 60.544 -1.465 RESID 111 (F): CB 38.511 38.511 38.760 -0.249 RESID 111 (F): H 7.584 7.584 8.318 -0.734 RESID 112 (S): N 111.693 111.693 113.535 -1.842 RESID 112 (S): HA 4.329 4.329 4.409 -0.080 RESID 112 (S): C 173.353 173.353 175.064 -1.711 RESID 112 (S): CA 59.050 59.050 59.290 -0.240 RESID 112 (S): CB 63.841 63.841 63.059 0.782 RESID 112 (S): H 7.554 7.554 8.404 -0.850 RESID 113 (G): N 109.665 109.665 108.323 1.342 RESID 113 (G): C 173.407 173.407 174.366 -0.959 RESID 113 (G): CA 45.374 45.374 44.744 0.630 RESID 113 (G): H 7.781 7.781 7.579 0.202 RESID 114 (E): N 121.028 121.028 121.853 -0.825 RESID 114 (E): HA 4.002 4.002 3.952 0.050 RESID 114 (E): C 175.971 175.971 177.209 -1.238 RESID 114 (E): CA 58.310 58.310 58.033 0.277 RESID 114 (E): CB 30.164 30.164 29.358 0.806 RESID 114 (E): H 8.414 8.414 7.690 0.724 RESID 115 (Y): N 118.828 118.828 115.824 3.004 RESID 115 (Y): HA 4.312 4.312 4.716 -0.404 RESID 115 (Y): C 175.248 175.248 178.333 -3.085 RESID 115 (Y): CA 59.734 59.734 58.971 0.763 RESID 115 (Y): CB 38.371 38.371 38.564 -0.193 RESID 115 (Y): H 7.939 7.939 6.914 1.025 RESID 116 (I): N 120.412 120.412 121.314 -0.902 RESID 116 (I): HA 3.743 3.743 3.514 0.229 RESID 116 (I): C 175.591 175.591 178.009 -2.418 RESID 116 (I): CA 62.136 62.136 64.313 -2.177 RESID 116 (I): CB 37.227 37.227 36.147 1.080 RESID 116 (I): H 7.892 7.892 7.386 0.506 RESID 117 (S): N 117.142 117.142 113.247 3.895 RESID 117 (S): HA 4.141 4.141 4.099 0.042 RESID 117 (S): C 174.795 174.795 176.537 -1.742 RESID 117 (S): CA 60.437 60.437 61.854 -1.417 RESID 117 (S): CB 62.987 62.987 62.496 0.491 RESID 117 (S): H 8.127 8.127 8.764 -0.637 RESID 118 (T): N 115.779 115.779 114.655 1.124 RESID 118 (T): HA 3.987 3.987 4.166 -0.179 RESID 118 (T): C 174.025 174.025 176.088 -2.063 RESID 118 (T): CA 64.026 64.026 64.070 -0.044 RESID 118 (T): CB 68.953 68.953 69.132 -0.179 RESID 118 (T): H 7.872 7.872 7.616 0.256 RESID 119 (L): N 122.845 122.845 122.496 0.349 RESID 119 (L): HA 4.048 4.048 4.029 0.019 RESID 119 (L): C 176.246 176.246 177.306 -1.060 RESID 119 (L): CA 56.081 56.081 57.925 -1.844 RESID 119 (L): CB 42.205 42.205 42.790 -0.585 RESID 119 (L): H 7.679 7.679 8.036 -0.357 RESID 120 (M): N 117.447 117.447 115.356 2.091 RESID 120 (M): HA 4.243 4.243 4.562 -0.319 RESID 120 (M): C 174.594 174.594 175.473 -0.879 RESID 120 (M): CA 55.470 55.470 54.422 1.048 RESID 120 (M): CB 32.606 32.606 31.391 1.215 RESID 120 (M): H 7.812 7.812 8.105 -0.293 RESID 121 (K): N 121.578 121.578 125.815 -4.237 RESID 121 (K): HA 4.235 4.235 4.226 0.009 RESID 121 (K): C 174.539 174.539 177.737 -3.198 RESID 121 (K): CA 56.481 56.481 56.781 -0.300 RESID 121 (K): CB 32.966 32.966 33.379 -0.413 RESID 121 (K): H 7.790 7.790 8.098 -0.308 N HA C CA CB H RESID 3 (E): -2.509 -0.459 -1.268 1.492 -0.252 -0.165 RESID 4 (Y): -2.672 -0.101 -0.655 -0.642 -0.073 0.117 RESID 5 (S): 3.768 0.012 -0.115 -1.469 -0.595 -0.277 RESID 6 (P): ----- -0.214 ----- 1.250 0.126 ----- RESID 8 (R): ----- -0.291 ----- -0.831 0.124 ----- RESID 9 (H): 0.592 0.035 -1.393 -0.634 0.668 -1.285 RESID 10 (D): 1.908 -0.269 -2.050 -0.270 -0.374 -0.614 RESID 11 (V): -1.725 -0.521 -2.587 0.236 0.336 0.206 RESID 12 (A): -0.612 -0.081 -0.053 -0.399 -0.438 -1.324 RESID 13 (Q): 0.617 0.091 -2.406 -1.110 -0.680 -0.354 RESID 14 (L): 0.206 -0.690 -1.578 -0.077 0.290 -1.045 RESID 15 (K): 0.940 -0.251 -2.572 0.513 0.387 -0.128 RESID 16 (F): -1.462 0.062 0.072 -0.936 -0.443 -0.832 RESID 17 (L): 1.131 -0.354 -1.258 -0.323 1.186 -0.309 RESID 18 (C): -3.077 -0.049 -0.625 2.518 0.404 -0.255 RESID 19 (E): 3.817 -0.303 -2.567 0.007 -0.330 0.210 RESID 20 (S): 0.441 0.096 -1.841 -0.142 -0.340 -0.249 RESID 21 (L): -0.760 -0.194 -2.371 0.125 -0.574 -0.419 RESID 22 (Y): -0.619 0.103 -2.133 2.306 -0.465 -0.145 RESID 23 (D): -0.452 -0.262 0.191 -0.798 -1.016 0.338 RESID 24 (E): 1.305 -0.074 -0.863 -0.700 -0.501 0.325 RESID 25 (G): 2.485 ----- -2.609 -0.056 ----- -0.404 RESID 26 (I): -0.796 -0.129 -0.632 -1.124 -1.167 0.262 RESID 27 (A): -0.445 -0.089 -0.364 -0.492 -0.620 -0.667 RESID 28 (T): 1.656 -0.572 -2.767 0.531 -0.829 -0.313 RESID 29 (L): 0.796 -0.425 -1.812 -0.176 0.503 -1.284 RESID 30 (G): ----- ----- ----- 0.534 ----- ----- RESID 31 (D): -0.863 -0.076 -1.200 -1.212 -0.669 0.522 RESID 32 (S): 4.461 -0.342 2.990 -0.610 1.477 -0.621 RESID 33 (H): ----- 0.081 ----- -2.344 -0.507 ----- RESID 34 (H): 2.519 0.101 ----- 0.423 0.336 0.551 RESID 35 (G): 1.735 ----- -1.357 0.114 ----- -0.032 RESID 36 (W): 1.658 -0.163 -1.864 2.005 -0.333 0.518 RESID 37 (V): 6.479 -0.473 -1.557 0.774 -0.329 -0.438 RESID 38 (N): 1.286 -0.451 -1.884 0.998 0.467 -0.970 RESID 39 (D): -3.140 -0.030 -1.739 -0.991 -0.799 -0.296 RESID 40 (P): ----- -0.185 ----- -0.329 0.951 ----- RESID 41 (T): -1.516 0.077 -1.603 -2.165 0.389 -0.099 RESID 42 (S): 0.130 0.045 -3.014 -0.645 0.911 0.069 RESID 43 (A): -5.120 0.018 -0.386 -0.059 -0.419 -0.289 RESID 44 (V): -0.637 0.278 -1.573 -1.239 0.785 -0.067 RESID 45 (N): 4.281 0.187 -1.641 0.607 -0.753 0.184 RESID 46 (L): 1.249 0.187 -0.779 -0.175 -0.640 -0.299 RESID 47 (Q): 0.650 0.100 -0.962 -0.519 -0.536 -0.633 RESID 48 (L): 3.081 -0.094 -1.355 0.443 0.852 -1.053 RESID 49 (N): -0.817 -0.026 -0.759 -0.991 -0.504 -0.441 RESID 50 (D): -0.644 -0.110 -0.973 0.009 -0.326 -0.523 RESID 51 (L): 2.344 0.323 -1.745 -1.500 -0.992 -0.825 RESID 52 (I): 1.367 -0.116 -1.806 1.012 0.661 -0.476 RESID 53 (E): -1.595 -0.034 -0.715 -0.596 -0.288 0.079 RESID 54 (H): -0.102 0.026 -0.569 -0.662 0.381 -0.725 RESID 55 (I): 1.441 -0.287 -1.639 0.434 -0.577 -0.229 RESID 56 (A): 0.766 -0.148 -0.225 -0.156 -0.407 0.426 RESID 57 (S): -1.807 -0.072 -1.272 0.142 -0.150 -0.876 RESID 58 (F): 0.237 -0.335 -0.353 1.211 0.386 -0.427 RESID 59 (V): 0.371 0.549 -2.362 -0.777 0.029 0.424 RESID 60 (M): 1.433 0.124 -1.055 -0.369 -0.533 -0.850 RESID 61 (S): -1.368 -0.130 ----- 0.272 -0.448 -0.487 RESID 62 (F): 1.418 -0.253 ----- -0.407 1.670 0.226 RESID 63 (K): -0.348 -0.165 -1.376 -0.362 0.758 -0.165 RESID 64 (I): -1.655 -0.262 -1.533 -0.532 0.147 -0.944 RESID 65 (K): 1.928 -0.486 -1.810 -0.224 -0.062 -0.932 RESID 66 (Y): -2.420 0.232 -0.033 -1.064 -4.625 -0.269 RESID 67 (P): ----- -0.280 ----- 0.588 -0.696 ----- RESID 68 (D): -3.139 0.414 -1.277 -1.586 0.207 0.553 RESID 69 (D): 6.651 0.491 -3.098 0.493 -0.030 -0.678 RESID 70 (G): -1.814 ----- -1.526 -0.440 ----- -0.140 RESID 71 (D): -1.858 -0.248 -1.101 -0.613 -1.337 0.236 RESID 72 (L): -1.316 -0.268 -1.296 -0.346 0.257 -0.677 RESID 73 (S): -2.219 -0.384 -2.098 -0.341 -0.249 -0.217 RESID 74 (E): -3.263 0.108 -0.666 -0.549 -0.474 0.061 RESID 75 (L): 1.905 -0.120 -1.519 -0.214 0.142 -1.023 RESID 76 (V): 0.036 -0.145 -1.176 -0.266 -0.157 -0.573 RESID 77 (E): -1.085 -0.123 -1.512 0.830 -0.102 -0.577 RESID 78 (E): 1.573 -0.038 -2.327 0.162 0.170 -0.347 RESID 79 (Y): -1.945 0.198 0.513 -0.188 0.485 -0.522 RESID 80 (L): 3.980 0.041 -1.482 0.298 -0.650 0.285 RESID 81 (D): 2.193 0.154 -0.161 -0.228 0.069 -0.015 RESID 82 (D): 1.505 -0.002 -0.556 0.061 -0.082 0.435 RESID 83 (T): 2.142 -0.249 -2.840 0.386 -0.842 -0.401 RESID 84 (Y): -1.099 -0.375 0.313 -0.007 0.099 -0.124 RESID 85 (T): 0.551 -0.515 -1.693 0.352 0.061 0.031 RESID 86 (L): 0.663 -0.306 -3.192 0.829 1.370 -0.502 RESID 87 (F): -3.649 -0.165 -2.695 0.706 0.736 -0.135 RESID 88 (S): 0.083 0.098 -1.861 -1.322 -0.418 -0.262 RESID 89 (S): -0.793 -0.239 -1.887 -0.329 0.186 -0.761 RESID 90 (Y): -2.253 0.108 -1.745 -2.531 -1.247 -0.540 RESID 91 (G): 7.027 ----- -2.470 0.616 ----- -0.245 RESID 92 (I): -1.704 -0.041 -1.599 -0.041 0.485 -0.316 RESID 93 (N): 1.625 -0.008 -1.846 -0.753 -1.315 -0.016 RESID 94 (D): -2.379 -0.052 ----- 0.084 -0.449 -0.291 RESID 95 (P): ----- -0.104 ----- 0.404 -0.576 ----- RESID 96 (E): -0.291 -0.202 -1.490 -0.194 -0.102 -0.535 RESID 97 (L): 2.346 0.154 -1.378 -0.614 -0.052 -0.557 RESID 98 (Q): -0.657 -0.105 -1.174 0.157 0.251 -0.416 RESID 99 (R): -1.532 -0.167 -2.291 0.647 0.416 -0.471 RESID 100 (W): -2.001 -0.241 -2.367 0.563 -0.107 -1.083 RESID 101 (Q): -1.506 0.211 -0.788 -0.280 -0.062 -0.422 RESID 102 (K): 0.287 -0.208 -0.859 -0.400 -0.432 -0.390 RESID 103 (T): 5.426 -0.280 -2.369 -0.234 -0.733 0.412 RESID 104 (K): 1.096 -0.402 -2.064 1.223 -1.315 0.517 RESID 105 (E): 0.396 -0.071 -0.742 0.468 0.191 -0.185 RESID 106 (R): 0.115 -0.280 -1.291 0.648 0.737 -0.439 RESID 107 (L): 1.059 -0.301 -2.855 -1.306 -1.081 0.381 RESID 108 (F): -1.201 -0.213 -0.156 -0.605 -1.423 0.459 RESID 109 (R): 2.493 0.038 -0.969 0.349 0.460 -0.503 RESID 110 (L): 2.356 0.323 -0.921 -0.212 -0.952 -0.178 RESID 111 (F): -1.520 0.096 -1.957 -1.465 -0.249 -0.734 RESID 112 (S): -1.842 -0.080 -1.711 -0.240 0.782 -0.850 RESID 113 (G): 1.342 ----- -0.959 0.630 ----- 0.202 RESID 114 (E): -0.825 0.050 -1.238 0.277 0.806 0.724 RESID 115 (Y): 3.004 -0.404 -3.085 0.763 -0.193 1.025 RESID 116 (I): -0.902 0.229 -2.418 -2.177 1.080 0.506 RESID 117 (S): 3.895 0.042 -1.742 -1.417 0.491 -0.637 RESID 118 (T): 1.124 -0.179 -2.063 -0.044 -0.179 0.256 RESID 119 (L): 0.349 0.019 -1.060 -1.844 -0.585 -0.357 RESID 120 (M): 2.091 -0.319 -0.879 1.048 1.215 -0.293 RESID 121 (K): -4.237 0.009 -3.198 -0.300 -0.413 -0.308 DATA CS_STAT_INFO N RMS: 2.265 ppm Count: 112 Average Difference: -0.312 +/- 2.253 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 125 Average Difference: 0.108 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.703 ppm Count: 108 Average Difference: 1.420 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 0.884 ppm Count: 119 Average Difference: 0.160 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 0.789 ppm Count: 113 Average Difference: 0.137 +/- 0.780 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 112 Average Difference: 0.261 +/- 0.472 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 123.078 -0.129 RESID 2 (D): HA 4.444 4.444 4.897 -0.453 RESID 2 (D): C 174.891 174.891 175.849 -0.958 RESID 2 (D): CA 53.622 53.622 53.550 0.072 RESID 2 (D): CB 41.319 41.319 41.591 -0.272 RESID 2 (D): H 8.386 8.386 8.503 -0.117 RESID 3 (E): N 119.296 119.296 122.635 -3.339 RESID 3 (E): HA 3.864 3.864 3.827 0.037 RESID 3 (E): C 175.006 175.006 176.808 -1.802 RESID 3 (E): CA 58.073 58.073 58.564 -0.491 RESID 3 (E): CB 29.567 29.567 28.945 0.622 RESID 3 (E): H 8.601 8.601 8.705 -0.104 RESID 4 (Y): N 118.038 118.038 119.883 -1.845 RESID 4 (Y): HA 4.453 4.453 4.497 -0.044 RESID 4 (Y): C 174.761 174.761 176.135 -1.374 RESID 4 (Y): CA 57.574 57.574 59.142 -1.568 RESID 4 (Y): CB 38.995 38.995 38.592 0.403 RESID 4 (Y): H 8.049 8.049 8.068 -0.019 RESID 5 (S): N 118.519 118.519 113.603 4.916 RESID 5 (S): HA 4.444 4.444 4.897 -0.453 RESID 5 (S): C 171.907 171.907 172.386 -0.479 RESID 5 (S): CA 57.173 57.173 55.713 1.460 RESID 5 (S): CB 62.104 62.104 64.559 -2.455 RESID 5 (S): H 7.759 7.759 7.872 -0.113 RESID 6 (P): HA 4.444 4.444 4.943 -0.499 RESID 6 (P): CA 63.597 63.597 62.878 0.719 RESID 6 (P): CB 32.048 32.048 31.204 0.844 RESID 8 (R): HA 3.788 3.788 4.020 -0.232 RESID 8 (R): CA 59.500 59.500 59.020 0.480 RESID 8 (R): CB 29.581 29.581 29.389 0.192 RESID 9 (H): N 118.064 118.064 118.158 -0.094 RESID 9 (H): HA 4.282 4.282 4.727 -0.445 RESID 9 (H): C 176.264 176.264 177.343 -1.079 RESID 9 (H): CA 59.043 59.043 59.447 -0.404 RESID 9 (H): CB 30.389 30.389 30.546 -0.157 RESID 9 (H): H 7.291 7.291 8.387 -1.096 RESID 10 (D): N 122.089 122.089 121.492 0.597 RESID 10 (D): HA 4.583 4.583 4.719 -0.136 RESID 10 (D): C 177.261 177.261 178.837 -1.576 RESID 10 (D): CA 57.872 57.872 58.144 -0.272 RESID 10 (D): CB 40.569 40.569 41.269 -0.700 RESID 10 (D): H 8.221 8.221 8.814 -0.593 RESID 11 (V): N 119.318 119.318 121.084 -1.766 RESID 11 (V): HA 3.487 3.487 4.047 -0.560 RESID 11 (V): C 175.661 175.661 177.826 -2.165 RESID 11 (V): CA 66.879 66.879 66.694 0.185 RESID 11 (V): CB 31.426 31.426 31.434 -0.008 RESID 11 (V): H 8.850 8.850 8.753 0.097 RESID 12 (A): N 121.749 121.749 122.080 -0.331 RESID 12 (A): HA 3.769 3.769 3.846 -0.077 RESID 12 (A): C 179.484 179.484 179.584 -0.100 RESID 12 (A): CA 55.268 55.268 55.517 -0.249 RESID 12 (A): CB 17.742 17.742 18.126 -0.384 RESID 12 (A): H 7.676 7.676 7.608 0.068 RESID 13 (Q): N 119.544 119.544 118.665 0.879 RESID 13 (Q): HA 4.007 4.007 3.954 0.053 RESID 13 (Q): C 176.075 176.075 178.488 -2.413 RESID 13 (Q): CA 58.232 58.232 59.327 -1.095 RESID 13 (Q): CB 27.750 27.750 28.414 -0.664 RESID 13 (Q): H 8.151 8.151 8.607 -0.456 RESID 14 (L): N 121.127 121.127 120.386 0.741 RESID 14 (L): HA 3.556 3.556 4.132 -0.576 RESID 14 (L): C 176.935 176.935 178.665 -1.730 RESID 14 (L): CA 57.724 57.724 58.538 -0.814 RESID 14 (L): CB 41.687 41.687 41.354 0.333 RESID 14 (L): H 7.889 7.889 8.698 -0.809 RESID 15 (K): N 120.458 120.458 118.127 2.331 RESID 15 (K): HA 2.662 2.662 2.463 0.199 RESID 15 (K): C 176.022 176.022 178.589 -2.567 RESID 15 (K): CA 60.038 60.038 58.572 1.466 RESID 15 (K): CB 32.211 32.211 31.179 1.032 RESID 15 (K): H 8.174 8.174 7.559 0.615 RESID 16 (F): N 119.257 119.257 123.044 -3.787 RESID 16 (F): HA 4.187 4.187 4.433 -0.246 RESID 16 (F): C 177.917 177.917 178.240 -0.323 RESID 16 (F): CA 60.330 60.330 59.408 0.922 RESID 16 (F): CB 38.494 38.494 38.623 -0.129 RESID 16 (F): H 7.855 7.855 8.719 -0.864 RESID 17 (L): N 121.489 121.489 119.660 1.829 RESID 17 (L): HA 3.598 3.598 3.906 -0.308 RESID 17 (L): C 177.988 177.988 179.196 -1.208 RESID 17 (L): CA 57.962 57.962 58.528 -0.566 RESID 17 (L): CB 41.698 41.698 40.456 1.242 RESID 17 (L): H 8.560 8.560 8.938 -0.378 RESID 18 (C): N 116.216 116.216 119.018 -2.802 RESID 18 (C): HA 4.235 4.235 4.236 -0.001 RESID 18 (C): C 176.987 176.987 177.445 -0.458 RESID 18 (C): CA 65.574 65.574 64.207 1.367 RESID 18 (C): CB 27.304 27.304 26.376 0.928 RESID 18 (C): H 8.194 8.194 8.023 0.171 RESID 19 (E): N 123.947 123.947 120.750 3.197 RESID 19 (E): HA 3.885 3.885 4.196 -0.311 RESID 19 (E): C 176.436 176.436 179.350 -2.914 RESID 19 (E): CA 59.886 59.886 59.898 -0.011 RESID 19 (E): CB 29.281 29.281 29.289 -0.008 RESID 19 (E): H 8.842 8.842 8.946 -0.104 RESID 20 (S): N 116.500 116.500 116.422 0.078 RESID 20 (S): HA 4.056 4.056 4.231 -0.175 RESID 20 (S): C 174.835 174.835 176.917 -2.082 RESID 20 (S): CA 61.729 61.729 61.488 0.241 RESID 20 (S): CB 62.360 62.360 63.328 -0.968 RESID 20 (S): H 8.198 8.198 8.562 -0.364 RESID 21 (L): N 121.186 121.186 123.313 -2.127 RESID 21 (L): HA 3.911 3.911 4.092 -0.181 RESID 21 (L): C 175.905 175.905 178.323 -2.418 RESID 21 (L): CA 57.953 57.953 57.998 -0.045 RESID 21 (L): CB 41.609 41.609 41.728 -0.119 RESID 21 (L): H 7.970 7.970 8.490 -0.520 RESID 22 (Y): N 119.690 119.690 120.760 -1.070 RESID 22 (Y): HA 4.318 4.318 4.362 -0.044 RESID 22 (Y): C 175.453 175.453 178.211 -2.758 RESID 22 (Y): CA 62.240 62.240 61.779 0.461 RESID 22 (Y): CB 37.143 37.143 38.073 -0.930 RESID 22 (Y): H 7.473 7.473 9.101 -1.628 RESID 23 (D): N 118.291 118.291 118.304 -0.013 RESID 23 (D): HA 4.047 4.047 4.593 -0.546 RESID 23 (D): C 178.796 178.796 178.628 0.168 RESID 23 (D): CA 57.284 57.284 58.209 -0.924 RESID 23 (D): CB 39.883 39.883 41.179 -1.296 RESID 23 (D): H 8.249 8.249 8.056 0.193 RESID 24 (E): N 120.605 120.605 120.133 0.472 RESID 24 (E): HA 3.931 3.931 3.928 0.003 RESID 24 (E): C 178.457 178.457 179.523 -1.066 RESID 24 (E): CA 58.561 58.561 59.302 -0.741 RESID 24 (E): CB 28.922 28.922 29.467 -0.545 RESID 24 (E): H 8.347 8.347 8.588 -0.241 RESID 25 (G): N 111.777 111.777 108.790 2.987 RESID 25 (G): C 173.906 173.906 176.198 -2.292 RESID 25 (G): CA 47.468 47.468 47.312 0.156 RESID 25 (G): H 8.701 8.701 9.031 -0.330 RESID 26 (I): N 122.263 122.263 123.736 -1.473 RESID 26 (I): HA 3.757 3.757 3.799 -0.042 RESID 26 (I): C 178.116 178.116 178.314 -0.198 RESID 26 (I): CA 62.231 62.231 63.242 -1.011 RESID 26 (I): CB 35.688 35.688 36.925 -1.236 RESID 26 (I): H 8.717 8.717 8.076 0.641 RESID 27 (A): N 122.092 122.092 122.330 -0.238 RESID 27 (A): HA 3.960 3.960 4.106 -0.146 RESID 27 (A): C 178.428 178.428 179.504 -1.076 RESID 27 (A): CA 54.493 54.493 55.619 -1.126 RESID 27 (A): CB 18.050 18.050 18.532 -0.482 RESID 27 (A): H 7.672 7.672 8.778 -1.106 RESID 28 (T): N 115.031 115.031 114.890 0.141 RESID 28 (T): HA 3.734 3.734 4.343 -0.609 RESID 28 (T): C 174.403 174.403 177.033 -2.630 RESID 28 (T): CA 65.750 65.750 66.376 -0.626 RESID 28 (T): CB 68.530 68.530 69.198 -0.668 RESID 28 (T): H 7.554 7.554 7.821 -0.267 RESID 29 (L): N 121.356 121.356 121.867 -0.511 RESID 29 (L): HA 3.810 3.810 4.120 -0.310 RESID 29 (L): C 176.694 176.694 178.665 -1.971 RESID 29 (L): CA 56.494 56.494 57.303 -0.809 RESID 29 (L): CB 42.179 42.179 41.536 0.643 RESID 29 (L): H 7.580 7.580 9.043 -1.463 RESID 30 (G): CA 44.903 44.903 44.992 -0.089 RESID 31 (D): N 119.983 119.983 119.946 0.037 RESID 31 (D): HA 4.563 4.563 4.833 -0.270 RESID 31 (D): C 175.609 175.609 174.955 0.654 RESID 31 (D): CA 53.883 53.883 53.381 0.502 RESID 31 (D): CB 41.558 41.558 43.485 -1.927 RESID 31 (D): H 8.017 8.017 7.654 0.363 RESID 32 (S): N 118.027 118.027 122.376 -4.349 RESID 32 (S): HA 4.191 4.191 4.468 -0.277 RESID 32 (S): C 178.747 178.747 175.049 3.698 RESID 32 (S): CA 59.247 59.247 58.640 0.607 RESID 32 (S): CB 63.224 63.224 62.605 0.619 RESID 32 (S): H 8.284 8.284 8.790 -0.506 RESID 33 (H): HA 4.345 4.345 4.450 -0.105 RESID 33 (H): CA 57.029 57.029 59.415 -2.386 RESID 33 (H): CB 29.559 29.559 29.830 -0.271 RESID 34 (H): N 117.885 117.885 115.600 2.285 RESID 34 (H): HA 4.484 4.484 4.618 -0.134 RESID 34 (H): CA 55.947 55.947 55.605 0.342 RESID 34 (H): CB 29.767 29.767 30.030 -0.263 RESID 34 (H): H 7.896 7.896 7.992 -0.096 RESID 35 (G): N 108.681 108.681 107.536 1.145 RESID 35 (G): C 172.466 172.466 174.012 -1.546 RESID 35 (G): CA 45.299 45.299 46.444 -1.145 RESID 35 (G): H 7.864 7.864 8.732 -0.868 RESID 36 (W): N 120.973 120.973 117.151 3.822 RESID 36 (W): HA 4.494 4.494 4.736 -0.242 RESID 36 (W): C 174.594 174.594 174.835 -0.241 RESID 36 (W): CA 57.866 57.866 59.168 -1.302 RESID 36 (W): CB 29.587 29.587 30.735 -1.148 RESID 36 (W): H 7.809 7.809 7.618 0.191 RESID 37 (V): N 122.778 122.778 115.454 7.324 RESID 37 (V): HA 3.787 3.787 4.585 -0.798 RESID 37 (V): C 173.396 173.396 174.143 -0.747 RESID 37 (V): CA 61.284 61.284 59.557 1.726 RESID 37 (V): CB 33.534 33.534 33.649 -0.115 RESID 37 (V): H 7.712 7.712 7.845 -0.133 RESID 38 (N): N 121.869 121.869 120.372 1.497 RESID 38 (N): HA 4.235 4.235 4.797 -0.562 RESID 38 (N): C 172.186 172.186 173.825 -1.639 RESID 38 (N): CA 54.070 54.070 51.752 2.318 RESID 38 (N): CB 40.629 40.629 39.944 0.685 RESID 38 (N): H 7.768 7.768 8.797 -1.029 RESID 39 (D): N 123.332 123.332 127.084 -3.752 RESID 39 (D): HA 4.859 4.859 4.182 0.677 RESID 39 (D): C 173.301 173.301 175.887 -2.586 RESID 39 (D): CA 49.860 49.860 52.096 -2.236 RESID 39 (D): CB 41.708 41.708 41.228 0.479 RESID 39 (D): H 8.300 8.300 8.211 0.089 RESID 40 (P): HA 4.156 4.156 4.206 -0.050 RESID 40 (P): CA 63.934 63.934 64.748 -0.814 RESID 40 (P): CB 32.892 32.892 32.057 0.835 RESID 41 (T): N 107.824 107.824 106.347 1.477 RESID 41 (T): HA 4.191 4.191 4.346 -0.155 RESID 41 (T): C 173.405 173.405 174.693 -1.288 RESID 41 (T): CA 61.283 61.283 60.250 1.033 RESID 41 (T): CB 69.351 69.351 69.083 0.268 RESID 41 (T): H 7.923 7.923 7.625 0.298 RESID 42 (S): N 118.745 118.745 117.688 1.057 RESID 42 (S): HA 4.187 4.187 4.424 -0.237 RESID 42 (S): C 172.750 172.750 175.802 -3.052 RESID 42 (S): CA 58.320 58.320 57.610 0.710 RESID 42 (S): CB 64.569 64.569 64.701 -0.132 RESID 42 (S): H 7.705 7.705 7.528 0.177 RESID 43 (A): N 124.591 124.591 127.863 -3.272 RESID 43 (A): HA 3.960 3.960 3.916 0.044 RESID 43 (A): C 178.795 178.795 179.125 -0.330 RESID 43 (A): CA 55.136 55.136 55.395 -0.259 RESID 43 (A): CB 18.144 18.144 18.059 0.085 RESID 43 (A): H 8.540 8.540 8.831 -0.291 RESID 44 (V): N 115.734 115.734 115.937 -0.203 RESID 44 (V): HA 3.719 3.719 3.375 0.344 RESID 44 (V): C 176.057 176.057 177.414 -1.357 RESID 44 (V): CA 64.702 64.702 65.694 -0.992 RESID 44 (V): CB 31.735 31.735 31.017 0.718 RESID 44 (V): H 7.836 7.836 7.366 0.470 RESID 45 (N): N 123.038 123.038 118.846 4.192 RESID 45 (N): HA 4.044 4.044 4.057 -0.013 RESID 45 (N): C 176.022 176.022 177.760 -1.738 RESID 45 (N): CA 56.835 56.835 55.852 0.983 RESID 45 (N): CB 37.721 37.721 38.167 -0.446 RESID 45 (N): H 7.709 7.709 7.400 0.309 RESID 46 (L): N 122.005 122.005 120.719 1.286 RESID 46 (L): HA 3.926 3.926 3.798 0.128 RESID 46 (L): C 178.192 178.192 179.188 -0.996 RESID 46 (L): CA 58.043 58.043 58.401 -0.358 RESID 46 (L): CB 40.830 40.830 41.552 -0.722 RESID 46 (L): H 8.239 8.239 8.780 -0.541 RESID 47 (Q): N 119.394 119.394 117.937 1.457 RESID 47 (Q): HA 3.971 3.971 3.803 0.168 RESID 47 (Q): C 177.762 177.762 178.665 -0.903 RESID 47 (Q): CA 58.691 58.691 59.259 -0.568 RESID 47 (Q): CB 28.127 28.127 28.734 -0.607 RESID 47 (Q): H 7.825 7.825 8.175 -0.350 RESID 48 (L): N 122.808 122.808 119.032 3.776 RESID 48 (L): HA 3.743 3.743 3.770 -0.027 RESID 48 (L): C 177.366 177.366 178.719 -1.353 RESID 48 (L): CA 58.274 58.274 58.142 0.132 RESID 48 (L): CB 41.459 41.459 40.782 0.677 RESID 48 (L): H 7.625 7.625 8.526 -0.901 RESID 49 (N): N 117.784 117.784 117.231 0.553 RESID 49 (N): HA 4.286 4.286 4.329 -0.043 RESID 49 (N): C 176.893 176.893 176.846 0.047 RESID 49 (N): CA 56.136 56.136 56.552 -0.416 RESID 49 (N): CB 37.610 37.610 38.168 -0.558 RESID 49 (N): H 7.797 7.797 8.581 -0.784 RESID 50 (D): N 120.887 120.887 121.535 -0.648 RESID 50 (D): HA 4.304 4.304 4.447 -0.143 RESID 50 (D): C 177.452 177.452 178.263 -0.811 RESID 50 (D): CA 57.387 57.387 57.612 -0.225 RESID 50 (D): CB 40.590 40.590 41.266 -0.676 RESID 50 (D): H 7.868 7.868 8.205 -0.337 RESID 51 (L): N 123.117 123.117 119.350 3.767 RESID 51 (L): HA 4.158 4.158 4.098 0.060 RESID 51 (L): C 177.345 177.345 179.111 -1.766 RESID 51 (L): CA 57.964 57.964 57.890 0.074 RESID 51 (L): CB 41.001 41.001 40.877 0.124 RESID 51 (L): H 7.627 7.627 8.478 -0.851 RESID 52 (I): N 120.007 120.007 120.937 -0.930 RESID 52 (I): HA 3.367 3.367 3.557 -0.190 RESID 52 (I): C 176.246 176.246 178.141 -1.895 RESID 52 (I): CA 67.020 67.020 66.470 0.550 RESID 52 (I): CB 38.182 38.182 37.510 0.672 RESID 52 (I): H 8.309 8.309 8.663 -0.354 RESID 53 (E): N 117.619 117.619 118.593 -0.974 RESID 53 (E): HA 3.931 3.931 3.956 -0.025 RESID 53 (E): C 178.193 178.193 178.873 -0.680 RESID 53 (E): CA 59.453 59.453 59.683 -0.230 RESID 53 (E): CB 29.348 29.348 29.534 -0.186 RESID 53 (E): H 7.965 7.965 7.765 0.200 RESID 54 (H): N 120.335 120.335 121.040 -0.705 RESID 54 (H): HA 4.312 4.312 4.243 0.069 RESID 54 (H): C 177.331 177.331 178.028 -0.697 RESID 54 (H): CA 59.562 59.562 60.046 -0.484 RESID 54 (H): CB 30.197 30.197 29.976 0.221 RESID 54 (H): H 8.117 8.117 8.601 -0.484 RESID 55 (I): N 120.694 120.694 119.097 1.597 RESID 55 (I): HA 3.439 3.439 3.759 -0.320 RESID 55 (I): C 176.281 176.281 177.804 -1.523 RESID 55 (I): CA 65.951 65.951 65.302 0.649 RESID 55 (I): CB 37.029 37.029 37.787 -0.758 RESID 55 (I): H 8.655 8.655 8.856 -0.201 RESID 56 (A): N 123.896 123.896 123.725 0.171 RESID 56 (A): HA 3.761 3.761 3.830 -0.069 RESID 56 (A): C 179.581 179.581 179.517 0.064 RESID 56 (A): CA 55.612 55.612 55.680 -0.068 RESID 56 (A): CB 17.649 17.649 18.078 -0.429 RESID 56 (A): H 9.063 9.063 8.570 0.493 RESID 57 (S): N 114.014 114.014 115.068 -1.054 RESID 57 (S): HA 4.165 4.165 4.155 0.010 RESID 57 (S): C 175.540 175.540 176.669 -1.129 RESID 57 (S): CA 61.491 61.491 61.497 -0.006 RESID 57 (S): CB 62.640 62.640 62.534 0.106 RESID 57 (S): H 7.918 7.918 8.503 -0.585 RESID 58 (F): N 125.013 125.013 124.309 0.704 RESID 58 (F): HA 4.018 4.018 4.368 -0.350 RESID 58 (F): C 177.343 177.343 177.001 0.342 RESID 58 (F): CA 61.676 61.676 60.721 0.955 RESID 58 (F): CB 39.184 39.184 39.054 0.130 RESID 58 (F): H 8.024 8.024 7.704 0.320 RESID 59 (V): N 120.373 120.373 120.698 -0.325 RESID 59 (V): HA 3.657 3.657 3.221 0.436 RESID 59 (V): C 175.403 175.403 177.644 -2.241 RESID 59 (V): CA 66.102 66.102 67.284 -1.182 RESID 59 (V): CB 31.438 31.438 31.465 -0.027 RESID 59 (V): H 9.263 9.263 8.863 0.400 RESID 60 (M): N 120.360 120.360 119.308 1.052 RESID 60 (M): HA 4.002 4.002 3.790 0.212 RESID 60 (M): C 177.417 177.417 178.212 -0.795 RESID 60 (M): CA 59.396 59.396 59.267 0.129 RESID 60 (M): CB 31.986 31.986 32.463 -0.477 RESID 60 (M): H 7.826 7.826 8.799 -0.973 RESID 61 (S): N 113.289 113.289 115.310 -2.021 RESID 61 (S): HA 4.035 4.035 3.889 0.146 RESID 61 (S): CA 61.619 61.619 61.817 -0.198 RESID 61 (S): CB 62.600 62.600 62.850 -0.250 RESID 61 (S): H 7.230 7.230 8.085 -0.855 RESID 62 (F): N 126.395 126.395 123.442 2.953 RESID 62 (F): HA 3.641 3.641 3.944 -0.303 RESID 62 (F): CA 61.944 61.944 61.680 0.264 RESID 62 (F): CB 40.462 40.462 38.875 1.587 RESID 62 (F): H 8.681 8.681 8.597 0.084 RESID 63 (K): N 116.676 116.676 117.328 -0.652 RESID 63 (K): HA 4.032 4.032 3.295 0.737 RESID 63 (K): C 177.262 177.262 177.863 -0.601 RESID 63 (K): CA 58.688 58.688 58.402 0.286 RESID 63 (K): CB 32.849 32.849 31.680 1.169 RESID 63 (K): H 8.585 8.585 8.636 -0.051 RESID 64 (I): N 117.020 117.020 117.540 -0.520 RESID 64 (I): HA 3.523 3.523 3.783 -0.260 RESID 64 (I): C 176.151 176.151 177.081 -0.930 RESID 64 (I): CA 62.993 62.993 63.755 -0.762 RESID 64 (I): CB 38.177 38.177 38.138 0.039 RESID 64 (I): H 6.751 6.751 7.312 -0.561 RESID 65 (K): N 120.165 120.165 117.471 2.694 RESID 65 (K): HA 3.439 3.439 4.434 -0.995 RESID 65 (K): C 175.133 175.133 177.353 -2.220 RESID 65 (K): CA 58.955 58.955 56.168 2.787 RESID 65 (K): CB 32.957 32.957 32.818 0.139 RESID 65 (K): H 7.058 7.058 7.754 -0.696 RESID 66 (Y): N 115.421 115.421 123.554 -8.133 RESID 66 (Y): HA 4.888 4.888 4.427 0.461 RESID 66 (Y): C 173.061 173.061 174.308 -1.247 RESID 66 (Y): CA 54.529 54.529 56.043 -1.514 RESID 66 (Y): CB 36.669 36.669 36.842 -0.173 RESID 66 (Y): H 7.784 7.784 8.187 -0.403 RESID 67 (P): HA 4.357 4.357 4.257 0.100 RESID 67 (P): CA 64.510 64.510 63.633 0.877 RESID 67 (P): CB 31.905 31.905 32.254 -0.349 RESID 68 (D): N 117.110 117.110 116.608 0.502 RESID 68 (D): HA 4.727 4.727 4.625 0.102 RESID 68 (D): C 175.024 175.024 175.667 -0.643 RESID 68 (D): CA 54.743 54.743 53.928 0.815 RESID 68 (D): CB 40.494 40.494 41.246 -0.752 RESID 68 (D): H 8.548 8.548 8.247 0.301 RESID 69 (D): N 122.994 122.994 117.021 5.973 RESID 69 (D): HA 4.991 4.991 3.993 0.998 RESID 69 (D): C 174.782 174.782 177.895 -3.113 RESID 69 (D): CA 54.315 54.315 53.529 0.786 RESID 69 (D): CB 40.163 40.163 40.281 -0.118 RESID 69 (D): H 7.545 7.545 8.016 -0.471 RESID 70 (G): N 107.712 107.712 109.109 -1.397 RESID 70 (G): C 173.987 173.987 175.605 -1.618 RESID 70 (G): CA 47.332 47.332 47.694 -0.362 RESID 70 (G): H 7.879 7.879 8.375 -0.496 RESID 71 (D): N 119.785 119.785 120.832 -1.047 RESID 71 (D): HA 4.195 4.195 4.570 -0.375 RESID 71 (D): C 177.114 177.114 178.253 -1.139 RESID 71 (D): CA 57.052 57.052 57.016 0.036 RESID 71 (D): CB 39.345 39.345 41.000 -1.655 RESID 71 (D): H 8.447 8.447 8.132 0.315 RESID 72 (L): N 119.776 119.776 120.655 -0.879 RESID 72 (L): HA 3.867 3.867 3.898 -0.031 RESID 72 (L): C 176.531 176.531 178.038 -1.507 RESID 72 (L): CA 57.452 57.452 57.580 -0.128 RESID 72 (L): CB 41.735 41.735 41.477 0.258 RESID 72 (L): H 7.562 7.562 7.670 -0.108 RESID 73 (S): N 113.964 113.964 116.049 -2.085 RESID 73 (S): HA 3.605 3.605 3.917 -0.312 RESID 73 (S): C 174.610 174.610 176.510 -1.900 RESID 73 (S): CA 62.161 62.161 61.858 0.302 RESID 73 (S): CB 62.158 62.158 62.759 -0.601 RESID 73 (S): H 8.050 8.050 8.605 -0.555 RESID 74 (E): N 119.742 119.742 123.402 -3.660 RESID 74 (E): HA 4.071 4.071 4.033 0.038 RESID 74 (E): C 178.089 178.089 179.014 -0.925 RESID 74 (E): CA 59.102 59.102 58.959 0.144 RESID 74 (E): CB 29.213 29.213 29.322 -0.109 RESID 74 (E): H 8.623 8.623 8.295 0.328 RESID 75 (L): N 122.325 122.325 122.293 0.032 RESID 75 (L): HA 4.243 4.243 4.083 0.160 RESID 75 (L): C 177.962 177.962 178.937 -0.975 RESID 75 (L): CA 57.380 57.380 57.335 0.045 RESID 75 (L): CB 41.404 41.404 41.643 -0.239 RESID 75 (L): H 7.255 7.255 8.306 -1.051 RESID 76 (V): N 119.514 119.514 120.088 -0.574 RESID 76 (V): HA 3.587 3.587 3.560 0.027 RESID 76 (V): C 176.909 176.909 178.196 -1.287 RESID 76 (V): CA 67.260 67.260 67.319 -0.059 RESID 76 (V): CB 30.943 30.943 31.363 -0.419 RESID 76 (V): H 8.235 8.235 8.696 -0.461 RESID 77 (E): N 118.692 118.692 119.859 -1.167 RESID 77 (E): HA 3.739 3.739 3.883 -0.144 RESID 77 (E): C 177.692 177.692 179.087 -1.395 RESID 77 (E): CA 61.007 61.007 60.076 0.931 RESID 77 (E): CB 29.157 29.157 29.124 0.033 RESID 77 (E): H 8.204 8.204 8.549 -0.345 RESID 78 (E): N 121.945 121.945 120.394 1.551 RESID 78 (E): HA 4.028 4.028 4.071 -0.043 RESID 78 (E): C 176.559 176.559 178.918 -2.359 RESID 78 (E): CA 59.574 59.574 59.921 -0.347 RESID 78 (E): CB 29.885 29.885 29.570 0.315 RESID 78 (E): H 8.058 8.058 8.503 -0.445 RESID 79 (Y): N 119.945 119.945 120.728 -0.783 RESID 79 (Y): HA 4.400 4.400 4.196 0.204 RESID 79 (Y): C 178.365 178.365 178.150 0.215 RESID 79 (Y): CA 60.101 60.101 60.358 -0.258 RESID 79 (Y): CB 38.638 38.638 38.380 0.258 RESID 79 (Y): H 8.347 8.347 8.614 -0.267 RESID 80 (L): N 123.586 123.586 119.339 4.247 RESID 80 (L): HA 3.649 3.649 3.876 -0.227 RESID 80 (L): C 177.594 177.594 179.365 -1.771 RESID 80 (L): CA 58.679 58.679 58.428 0.251 RESID 80 (L): CB 40.642 40.642 41.165 -0.523 RESID 80 (L): H 9.113 9.113 9.070 0.043 RESID 81 (D): N 121.522 121.522 119.284 2.238 RESID 81 (D): HA 4.406 4.406 4.356 0.050 RESID 81 (D): C 178.021 178.021 178.626 -0.605 RESID 81 (D): CA 57.689 57.689 57.933 -0.244 RESID 81 (D): CB 40.642 40.642 40.677 -0.035 RESID 81 (D): H 8.228 8.228 8.709 -0.481 RESID 82 (D): N 120.931 120.931 119.590 1.341 RESID 82 (D): HA 4.422 4.422 4.496 -0.074 RESID 82 (D): C 178.342 178.342 178.720 -0.378 RESID 82 (D): CA 57.907 57.907 57.675 0.232 RESID 82 (D): CB 40.833 40.833 40.976 -0.143 RESID 82 (D): H 9.139 9.139 8.673 0.466 RESID 83 (T): N 118.686 118.686 117.230 1.456 RESID 83 (T): HA 3.415 3.415 3.509 -0.094 RESID 83 (T): C 173.663 173.663 176.424 -2.761 RESID 83 (T): CA 67.258 67.258 66.772 0.486 RESID 83 (T): CB 68.017 68.017 68.591 -0.574 RESID 83 (T): H 8.394 8.394 8.946 -0.552 RESID 84 (Y): N 122.004 122.004 122.950 -0.946 RESID 84 (Y): HA 3.743 3.743 4.097 -0.354 RESID 84 (Y): C 177.983 177.983 177.613 0.370 RESID 84 (Y): CA 62.107 62.107 62.084 0.023 RESID 84 (Y): CB 38.451 38.451 38.401 0.050 RESID 84 (Y): H 8.561 8.561 8.908 -0.347 RESID 85 (T): N 116.249 116.249 116.195 0.054 RESID 85 (T): HA 3.409 3.409 3.700 -0.291 RESID 85 (T): C 174.628 174.628 176.545 -1.917 RESID 85 (T): CA 66.483 66.483 66.442 0.041 RESID 85 (T): CB 68.604 68.604 68.616 -0.012 RESID 85 (T): H 8.749 8.749 8.515 0.234 RESID 86 (L): N 121.835 121.835 122.109 -0.274 RESID 86 (L): HA 3.555 3.555 3.739 -0.184 RESID 86 (L): C 176.057 176.057 179.345 -3.288 RESID 86 (L): CA 58.006 58.006 57.853 0.153 RESID 86 (L): CB 41.773 41.773 40.927 0.846 RESID 86 (L): H 7.257 7.257 8.434 -1.177 RESID 87 (F): N 111.264 111.264 115.127 -3.863 RESID 87 (F): HA 3.977 3.977 4.199 -0.222 RESID 87 (F): C 174.687 174.687 177.418 -2.731 RESID 87 (F): CA 60.740 60.740 60.093 0.647 RESID 87 (F): CB 38.431 38.431 37.897 0.534 RESID 87 (F): H 7.168 7.168 7.843 -0.675 RESID 88 (S): N 112.848 112.848 113.034 -0.186 RESID 88 (S): HA 4.207 4.207 4.163 0.044 RESID 88 (S): C 172.760 172.760 174.399 -1.639 RESID 88 (S): CA 58.725 58.725 59.747 -1.022 RESID 88 (S): CB 63.342 63.342 63.190 0.152 RESID 88 (S): H 7.290 7.290 7.557 -0.267 RESID 89 (S): N 116.554 116.554 117.648 -1.094 RESID 89 (S): HA 4.347 4.347 4.435 -0.088 RESID 89 (S): C 172.251 172.251 174.456 -2.205 RESID 89 (S): CA 57.597 57.597 57.822 -0.225 RESID 89 (S): CB 64.426 64.426 64.027 0.399 RESID 89 (S): H 7.064 7.064 7.394 -0.330 RESID 90 (Y): N 122.348 122.348 124.054 -1.706 RESID 90 (Y): HA 4.343 4.343 4.248 0.095 RESID 90 (Y): C 175.043 175.043 176.753 -1.710 RESID 90 (Y): CA 58.972 58.972 61.053 -2.081 RESID 90 (Y): CB 37.626 37.626 38.750 -1.124 RESID 90 (Y): H 8.446 8.446 8.930 -0.483 RESID 91 (G): N 111.349 111.349 103.983 7.366 RESID 91 (G): C 170.874 170.874 173.196 -2.322 RESID 91 (G): CA 44.734 44.734 43.822 0.912 RESID 91 (G): H 7.820 7.820 8.092 -0.272 RESID 92 (I): N 121.703 121.703 122.161 -0.458 RESID 92 (I): HA 3.878 3.878 3.795 0.083 RESID 92 (I): C 173.956 173.956 176.030 -2.074 RESID 92 (I): CA 60.127 60.127 61.044 -0.917 RESID 92 (I): CB 38.442 38.442 37.505 0.937 RESID 92 (I): H 8.032 8.032 8.304 -0.272 RESID 93 (N): N 125.791 125.791 124.469 1.322 RESID 93 (N): HA 4.914 4.914 4.829 0.085 RESID 93 (N): C 173.468 173.468 175.821 -2.353 RESID 93 (N): CA 51.442 51.442 51.927 -0.485 RESID 93 (N): CB 40.147 40.147 40.796 -0.649 RESID 93 (N): H 8.423 8.423 8.085 0.338 RESID 94 (D): N 122.019 122.019 120.840 1.179 RESID 94 (D): HA 4.491 4.491 4.482 0.009 RESID 94 (D): CA 59.118 59.118 57.684 1.434 RESID 94 (D): CB 39.288 39.288 38.042 1.246 RESID 94 (D): H 8.710 8.710 8.835 -0.125 RESID 95 (P): HA 4.154 4.154 4.172 -0.018 RESID 95 (P): CA 66.554 66.554 65.877 0.677 RESID 95 (P): CB 30.749 30.749 31.206 -0.457 RESID 96 (E): N 117.965 117.965 117.273 0.692 RESID 96 (E): HA 3.861 3.861 4.004 -0.143 RESID 96 (E): C 177.730 177.730 178.945 -1.215 RESID 96 (E): CA 59.882 59.882 58.983 0.899 RESID 96 (E): CB 28.838 28.838 28.291 0.547 RESID 96 (E): H 7.954 7.954 7.919 0.035 RESID 97 (L): N 124.427 124.427 122.182 2.245 RESID 97 (L): HA 4.109 4.109 3.946 0.163 RESID 97 (L): C 177.211 177.211 178.999 -1.788 RESID 97 (L): CA 58.051 58.051 57.991 0.060 RESID 97 (L): CB 41.771 41.771 41.554 0.217 RESID 97 (L): H 7.825 7.825 7.420 0.405 RESID 98 (Q): N 117.195 117.195 118.050 -0.855 RESID 98 (Q): HA 3.990 3.990 4.018 -0.028 RESID 98 (Q): C 177.762 177.762 179.077 -1.315 RESID 98 (Q): CA 58.623 58.623 58.792 -0.169 RESID 98 (Q): CB 28.001 28.001 27.851 0.150 RESID 98 (Q): H 8.481 8.481 8.715 -0.234 RESID 99 (R): N 119.687 119.687 119.928 -0.241 RESID 99 (R): HA 3.922 3.922 4.084 -0.162 RESID 99 (R): C 176.055 176.055 178.480 -2.425 RESID 99 (R): CA 59.613 59.613 59.442 0.171 RESID 99 (R): CB 30.322 30.322 30.019 0.303 RESID 99 (R): H 7.836 7.836 8.433 -0.597 RESID 100 (W): N 119.762 119.762 122.772 -3.010 RESID 100 (W): HA 4.229 4.229 4.431 -0.202 RESID 100 (W): C 176.004 176.004 178.377 -2.373 RESID 100 (W): CA 62.005 62.005 61.912 0.093 RESID 100 (W): CB 28.948 28.948 29.163 -0.215 RESID 100 (W): H 7.731 7.731 8.891 -1.160 RESID 101 (Q): N 115.464 115.464 117.276 -1.812 RESID 101 (Q): HA 3.485 3.485 3.818 -0.333 RESID 101 (Q): C 177.498 177.498 178.766 -1.268 RESID 101 (Q): CA 59.164 59.164 59.493 -0.329 RESID 101 (Q): CB 28.082 28.082 27.970 0.112 RESID 101 (Q): H 8.277 8.277 8.772 -0.495 RESID 102 (K): N 119.856 119.856 120.001 -0.145 RESID 102 (K): HA 3.912 3.912 3.991 -0.079 RESID 102 (K): C 178.364 178.364 179.279 -0.915 RESID 102 (K): CA 59.179 59.179 59.638 -0.459 RESID 102 (K): CB 31.825 31.825 32.260 -0.435 RESID 102 (K): H 8.047 8.047 8.297 -0.250 RESID 103 (T): N 121.217 121.217 116.308 4.909 RESID 103 (T): HA 3.658 3.658 3.889 -0.231 RESID 103 (T): C 174.266 174.266 176.030 -1.764 RESID 103 (T): CA 66.206 66.206 67.150 -0.944 RESID 103 (T): CB 67.515 67.515 68.603 -1.087 RESID 103 (T): H 8.816 8.816 8.257 0.559 RESID 104 (K): N 122.265 122.265 121.386 0.879 RESID 104 (K): HA 3.051 3.051 3.290 -0.239 RESID 104 (K): C 176.952 176.952 178.949 -1.997 RESID 104 (K): CA 60.520 60.520 59.448 1.072 RESID 104 (K): CB 30.340 30.340 31.599 -1.259 RESID 104 (K): H 8.258 8.258 8.254 0.004 RESID 105 (E): N 118.912 118.912 118.998 -0.086 RESID 105 (E): HA 3.598 3.598 3.935 -0.337 RESID 105 (E): C 178.038 178.038 179.015 -0.977 RESID 105 (E): CA 59.518 59.518 59.099 0.419 RESID 105 (E): CB 29.032 29.032 28.858 0.174 RESID 105 (E): H 7.963 7.963 7.967 -0.004 RESID 106 (R): N 120.201 120.201 120.223 -0.022 RESID 106 (R): HA 3.696 3.696 3.956 -0.260 RESID 106 (R): C 177.744 177.744 178.908 -1.164 RESID 106 (R): CA 59.994 59.994 59.136 0.858 RESID 106 (R): CB 30.788 30.788 30.102 0.686 RESID 106 (R): H 7.940 7.940 7.611 0.329 RESID 107 (L): N 120.982 120.982 119.585 1.397 RESID 107 (L): HA 3.745 3.745 3.735 0.010 RESID 107 (L): C 176.173 176.173 178.943 -2.770 RESID 107 (L): CA 57.437 57.437 57.804 -0.367 RESID 107 (L): CB 40.869 40.869 40.947 -0.078 RESID 107 (L): H 8.242 8.242 8.413 -0.171 RESID 108 (F): N 117.793 117.793 117.066 0.727 RESID 108 (F): HA 4.002 4.002 4.392 -0.390 RESID 108 (F): C 177.654 177.654 177.724 -0.070 RESID 108 (F): CA 61.189 61.189 61.874 -0.685 RESID 108 (F): CB 36.785 36.785 38.302 -1.517 RESID 108 (F): H 8.772 8.772 8.556 0.216 RESID 109 (R): N 121.726 121.726 119.353 2.373 RESID 109 (R): HA 4.006 4.006 4.006 -0.000 RESID 109 (R): C 177.785 177.785 178.484 -0.699 RESID 109 (R): CA 59.342 59.342 58.685 0.656 RESID 109 (R): CB 29.798 29.798 29.486 0.312 RESID 109 (R): H 7.865 7.865 7.861 0.004 RESID 110 (L): N 121.486 121.486 119.650 1.836 RESID 110 (L): HA 4.094 4.094 3.847 0.247 RESID 110 (L): C 178.537 178.537 179.308 -0.771 RESID 110 (L): CA 57.841 57.841 57.974 -0.133 RESID 110 (L): CB 40.821 40.821 41.667 -0.846 RESID 110 (L): H 7.338 7.338 7.603 -0.265 RESID 111 (F): N 115.883 115.883 117.408 -1.525 RESID 111 (F): HA 4.316 4.316 4.150 0.166 RESID 111 (F): C 175.369 175.369 177.528 -2.159 RESID 111 (F): CA 59.079 59.079 59.484 -0.405 RESID 111 (F): CB 38.511 38.511 37.743 0.768 RESID 111 (F): H 7.584 7.584 8.141 -0.557 RESID 112 (S): N 111.693 111.693 113.971 -2.278 RESID 112 (S): HA 4.329 4.329 4.376 -0.047 RESID 112 (S): C 173.353 173.353 175.125 -1.772 RESID 112 (S): CA 59.050 59.050 59.514 -0.464 RESID 112 (S): CB 63.841 63.841 63.438 0.403 RESID 112 (S): H 7.554 7.554 8.127 -0.573 RESID 113 (G): N 109.665 109.665 108.554 1.111 RESID 113 (G): C 173.407 173.407 175.596 -2.189 RESID 113 (G): CA 45.374 45.374 45.266 0.109 RESID 113 (G): H 7.781 7.781 7.825 -0.044 RESID 114 (E): N 121.028 121.028 122.308 -1.280 RESID 114 (E): HA 4.002 4.002 3.600 0.402 RESID 114 (E): C 175.971 175.971 177.787 -1.816 RESID 114 (E): CA 58.310 58.310 59.389 -1.079 RESID 114 (E): CB 30.164 30.164 28.901 1.263 RESID 114 (E): H 8.414 8.414 8.493 -0.079 RESID 115 (Y): N 118.828 118.828 114.695 4.133 RESID 115 (Y): HA 4.312 4.312 4.601 -0.289 RESID 115 (Y): C 175.248 175.248 178.692 -3.444 RESID 115 (Y): CA 59.734 59.734 59.137 0.597 RESID 115 (Y): CB 38.371 38.371 38.587 -0.216 RESID 115 (Y): H 7.939 7.939 7.436 0.503 RESID 116 (I): N 120.412 120.412 120.515 -0.103 RESID 116 (I): HA 3.743 3.743 3.696 0.047 RESID 116 (I): C 175.591 175.591 178.082 -2.491 RESID 116 (I): CA 62.136 62.136 63.353 -1.218 RESID 116 (I): CB 37.227 37.227 36.445 0.782 RESID 116 (I): H 7.892 7.892 8.017 -0.125 RESID 117 (S): N 117.142 117.142 114.509 2.633 RESID 117 (S): HA 4.141 4.141 4.129 0.012 RESID 117 (S): C 174.795 174.795 175.435 -0.640 RESID 117 (S): CA 60.437 60.437 61.306 -0.869 RESID 117 (S): CB 62.987 62.987 62.454 0.533 RESID 117 (S): H 8.127 8.127 8.239 -0.112 RESID 118 (T): N 115.779 115.779 113.716 2.063 RESID 118 (T): HA 3.987 3.987 4.157 -0.170 RESID 118 (T): C 174.025 174.025 175.759 -1.734 RESID 118 (T): CA 64.026 64.026 64.190 -0.164 RESID 118 (T): CB 68.953 68.953 68.914 0.039 RESID 118 (T): H 7.872 7.872 7.612 0.260 RESID 119 (L): N 122.845 122.845 122.443 0.402 RESID 119 (L): HA 4.048 4.048 4.290 -0.242 RESID 119 (L): C 176.246 176.246 177.256 -1.010 RESID 119 (L): CA 56.081 56.081 56.898 -0.817 RESID 119 (L): CB 42.205 42.205 42.628 -0.423 RESID 119 (L): H 7.679 7.679 7.422 0.257 RESID 120 (M): N 117.447 117.447 117.173 0.274 RESID 120 (M): HA 4.243 4.243 4.356 -0.113 RESID 120 (M): C 174.594 174.594 176.374 -1.780 RESID 120 (M): CA 55.470 55.470 55.777 -0.307 RESID 120 (M): CB 32.606 32.606 29.985 2.620 RESID 120 (M): H 7.812 7.812 8.133 -0.321 RESID 121 (K): N 121.578 121.578 120.752 0.826 RESID 121 (K): HA 4.235 4.235 4.329 -0.094 RESID 121 (K): C 174.539 174.539 177.672 -3.133 RESID 121 (K): CA 56.481 56.481 57.757 -1.276 RESID 121 (K): CB 32.966 32.966 33.319 -0.353 RESID 121 (K): H 7.790 7.790 8.411 -0.621 N HA C CA CB H RESID 3 (E): -3.339 0.037 -1.802 -0.491 0.622 -0.104 RESID 4 (Y): -1.845 -0.044 -1.374 -1.568 0.403 -0.019 RESID 5 (S): 4.916 -0.453 -0.479 1.460 -2.455 -0.113 RESID 6 (P): ----- -0.499 ----- 0.719 0.844 ----- RESID 8 (R): ----- -0.232 ----- 0.480 0.192 ----- RESID 9 (H): -0.094 -0.445 -1.079 -0.404 -0.157 -1.096 RESID 10 (D): 0.597 -0.136 -1.576 -0.272 -0.700 -0.593 RESID 11 (V): -1.766 -0.560 -2.165 0.185 -0.008 0.097 RESID 12 (A): -0.331 -0.077 -0.100 -0.249 -0.384 0.068 RESID 13 (Q): 0.879 0.053 -2.413 -1.095 -0.664 -0.456 RESID 14 (L): 0.741 -0.576 -1.730 -0.814 0.333 -0.809 RESID 15 (K): 2.331 0.199 -2.567 1.466 1.032 0.615 RESID 16 (F): -3.787 -0.246 -0.323 0.922 -0.129 -0.864 RESID 17 (L): 1.829 -0.308 -1.208 -0.566 1.242 -0.378 RESID 18 (C): -2.802 -0.001 -0.458 1.367 0.928 0.171 RESID 19 (E): 3.197 -0.311 -2.914 -0.011 -0.008 -0.104 RESID 20 (S): 0.078 -0.175 -2.082 0.241 -0.968 -0.364 RESID 21 (L): -2.127 -0.181 -2.418 -0.045 -0.119 -0.520 RESID 22 (Y): -1.070 -0.044 -2.758 0.461 -0.930 -1.628 RESID 23 (D): -0.013 -0.546 0.168 -0.924 -1.296 0.193 RESID 24 (E): 0.472 0.003 -1.066 -0.741 -0.545 -0.241 RESID 25 (G): 2.987 ----- -2.292 0.156 ----- -0.330 RESID 26 (I): -1.473 -0.042 -0.198 -1.011 -1.236 0.641 RESID 27 (A): -0.238 -0.146 -1.076 -1.126 -0.482 -1.106 RESID 28 (T): 0.141 -0.609 -2.630 -0.626 -0.668 -0.267 RESID 29 (L): -0.511 -0.310 -1.971 -0.809 0.643 -1.463 RESID 30 (G): ----- ----- ----- -0.089 ----- ----- RESID 31 (D): 0.037 -0.270 0.654 0.502 -1.927 0.363 RESID 32 (S): -4.349 -0.277 3.698 0.607 0.619 -0.506 RESID 33 (H): ----- -0.105 ----- -2.386 -0.271 ----- RESID 34 (H): 2.285 -0.134 ----- 0.342 -0.263 -0.096 RESID 35 (G): 1.145 ----- -1.546 -1.145 ----- -0.868 RESID 36 (W): 3.822 -0.242 -0.241 -1.302 -1.148 0.191 RESID 37 (V): 7.324 -0.798 -0.747 1.726 -0.115 -0.133 RESID 38 (N): 1.497 -0.562 -1.639 2.318 0.685 -1.029 RESID 39 (D): -3.752 0.677 -2.586 -2.236 0.479 0.089 RESID 40 (P): ----- -0.050 ----- -0.814 0.835 ----- RESID 41 (T): 1.477 -0.155 -1.288 1.033 0.268 0.298 RESID 42 (S): 1.057 -0.237 -3.052 0.710 -0.132 0.177 RESID 43 (A): -3.272 0.044 -0.330 -0.259 0.085 -0.291 RESID 44 (V): -0.203 0.344 -1.357 -0.992 0.718 0.470 RESID 45 (N): 4.192 -0.013 -1.738 0.983 -0.446 0.309 RESID 46 (L): 1.286 0.128 -0.996 -0.358 -0.722 -0.541 RESID 47 (Q): 1.457 0.168 -0.903 -0.568 -0.607 -0.350 RESID 48 (L): 3.776 -0.027 -1.353 0.132 0.677 -0.901 RESID 49 (N): 0.553 -0.043 0.047 -0.416 -0.558 -0.784 RESID 50 (D): -0.648 -0.143 -0.811 -0.225 -0.676 -0.337 RESID 51 (L): 3.767 0.060 -1.766 0.074 0.124 -0.851 RESID 52 (I): -0.930 -0.190 -1.895 0.550 0.672 -0.354 RESID 53 (E): -0.974 -0.025 -0.680 -0.230 -0.186 0.200 RESID 54 (H): -0.705 0.069 -0.697 -0.484 0.221 -0.484 RESID 55 (I): 1.597 -0.320 -1.523 0.649 -0.758 -0.201 RESID 56 (A): 0.171 -0.069 0.064 -0.068 -0.429 0.493 RESID 57 (S): -1.054 0.010 -1.129 -0.006 0.106 -0.585 RESID 58 (F): 0.704 -0.350 0.342 0.955 0.130 0.320 RESID 59 (V): -0.325 0.436 -2.241 -1.182 -0.027 0.400 RESID 60 (M): 1.052 0.212 -0.795 0.129 -0.477 -0.973 RESID 61 (S): -2.021 0.146 ----- -0.198 -0.250 -0.855 RESID 62 (F): 2.953 -0.303 ----- 0.264 1.587 0.084 RESID 63 (K): -0.652 0.737 -0.601 0.286 1.169 -0.051 RESID 64 (I): -0.520 -0.260 -0.930 -0.762 0.039 -0.561 RESID 65 (K): 2.694 -0.995 -2.220 2.787 0.139 -0.696 RESID 66 (Y): -8.133 0.461 -1.247 -1.514 -0.173 -0.403 RESID 67 (P): ----- 0.100 ----- 0.877 -0.349 ----- RESID 68 (D): 0.502 0.102 -0.643 0.815 -0.752 0.301 RESID 69 (D): 5.973 0.998 -3.113 0.786 -0.118 -0.471 RESID 70 (G): -1.397 ----- -1.618 -0.362 ----- -0.496 RESID 71 (D): -1.047 -0.375 -1.139 0.036 -1.655 0.315 RESID 72 (L): -0.879 -0.031 -1.507 -0.128 0.258 -0.108 RESID 73 (S): -2.085 -0.312 -1.900 0.302 -0.601 -0.555 RESID 74 (E): -3.660 0.038 -0.925 0.144 -0.109 0.328 RESID 75 (L): 0.032 0.160 -0.975 0.045 -0.239 -1.051 RESID 76 (V): -0.574 0.027 -1.287 -0.059 -0.419 -0.461 RESID 77 (E): -1.167 -0.144 -1.395 0.931 0.033 -0.345 RESID 78 (E): 1.551 -0.043 -2.359 -0.347 0.315 -0.445 RESID 79 (Y): -0.783 0.204 0.215 -0.258 0.258 -0.267 RESID 80 (L): 4.247 -0.227 -1.771 0.251 -0.523 0.043 RESID 81 (D): 2.238 0.050 -0.605 -0.244 -0.035 -0.481 RESID 82 (D): 1.341 -0.074 -0.378 0.232 -0.143 0.466 RESID 83 (T): 1.456 -0.094 -2.761 0.486 -0.574 -0.552 RESID 84 (Y): -0.946 -0.354 0.370 0.023 0.050 -0.347 RESID 85 (T): 0.054 -0.291 -1.917 0.041 -0.012 0.234 RESID 86 (L): -0.274 -0.184 -3.288 0.153 0.846 -1.177 RESID 87 (F): -3.863 -0.222 -2.731 0.647 0.534 -0.675 RESID 88 (S): -0.186 0.044 -1.639 -1.022 0.152 -0.267 RESID 89 (S): -1.094 -0.088 -2.205 -0.225 0.399 -0.330 RESID 90 (Y): -1.706 0.095 -1.710 -2.081 -1.124 -0.483 RESID 91 (G): 7.366 ----- -2.322 0.912 ----- -0.272 RESID 92 (I): -0.458 0.083 -2.074 -0.917 0.937 -0.272 RESID 93 (N): 1.322 0.085 -2.353 -0.485 -0.649 0.338 RESID 94 (D): 1.179 0.009 ----- 1.434 1.246 -0.125 RESID 95 (P): ----- -0.018 ----- 0.677 -0.457 ----- RESID 96 (E): 0.692 -0.143 -1.215 0.899 0.547 0.035 RESID 97 (L): 2.245 0.163 -1.788 0.060 0.217 0.405 RESID 98 (Q): -0.855 -0.028 -1.315 -0.169 0.150 -0.234 RESID 99 (R): -0.241 -0.162 -2.425 0.171 0.303 -0.597 RESID 100 (W): -3.010 -0.202 -2.373 0.093 -0.215 -1.160 RESID 101 (Q): -1.812 -0.333 -1.268 -0.329 0.112 -0.495 RESID 102 (K): -0.145 -0.079 -0.915 -0.459 -0.435 -0.250 RESID 103 (T): 4.909 -0.231 -1.764 -0.944 -1.087 0.559 RESID 104 (K): 0.879 -0.239 -1.997 1.072 -1.259 0.004 RESID 105 (E): -0.086 -0.337 -0.977 0.419 0.174 -0.004 RESID 106 (R): -0.022 -0.260 -1.164 0.858 0.686 0.329 RESID 107 (L): 1.397 0.010 -2.770 -0.367 -0.078 -0.171 RESID 108 (F): 0.727 -0.390 -0.070 -0.685 -1.517 0.216 RESID 109 (R): 2.373 -0.000 -0.699 0.656 0.312 0.004 RESID 110 (L): 1.836 0.247 -0.771 -0.133 -0.846 -0.265 RESID 111 (F): -1.525 0.166 -2.159 -0.405 0.768 -0.557 RESID 112 (S): -2.278 -0.047 -1.772 -0.464 0.403 -0.573 RESID 113 (G): 1.111 ----- -2.189 0.109 ----- -0.044 RESID 114 (E): -1.280 0.402 -1.816 -1.079 1.263 -0.079 RESID 115 (Y): 4.133 -0.289 -3.444 0.597 -0.216 0.503 RESID 116 (I): -0.103 0.047 -2.491 -1.218 0.782 -0.125 RESID 117 (S): 2.633 0.012 -0.640 -0.869 0.533 -0.112 RESID 118 (T): 2.063 -0.170 -1.734 -0.164 0.039 0.260 RESID 119 (L): 0.402 -0.242 -1.010 -0.817 -0.423 0.257 RESID 120 (M): 0.274 -0.113 -1.780 -0.307 2.620 -0.321 RESID 121 (K): 0.826 -0.094 -3.133 -1.276 -0.353 -0.621 DATA CS_STAT_INFO N RMS: 2.377 ppm Count: 112 Average Difference: -0.324 +/- 2.365 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 125 Average Difference: 0.101 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.742 ppm Count: 108 Average Difference: 1.414 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 0.849 ppm Count: 119 Average Difference: 0.055 +/- 0.851 ppm DATA CS_STAT_INFO CB RMS: 0.740 ppm Count: 113 Average Difference: 0.050 +/- 0.742 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 112 Average Difference: 0.245 +/- 0.467 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 122.470 0.479 RESID 2 (D): HA 4.444 4.444 4.925 -0.481 RESID 2 (D): C 174.891 174.891 175.555 -0.664 RESID 2 (D): CA 53.622 53.622 53.746 -0.124 RESID 2 (D): CB 41.319 41.319 42.250 -0.931 RESID 2 (D): H 8.386 8.386 8.470 -0.084 RESID 3 (E): N 119.296 119.296 119.147 0.149 RESID 3 (E): HA 3.864 3.864 4.531 -0.667 RESID 3 (E): C 175.006 175.006 176.410 -1.404 RESID 3 (E): CA 58.073 58.073 55.336 2.737 RESID 3 (E): CB 29.567 29.567 30.643 -1.076 RESID 3 (E): H 8.601 8.601 8.518 0.083 RESID 4 (Y): N 118.038 118.038 122.877 -4.839 RESID 4 (Y): HA 4.453 4.453 4.278 0.175 RESID 4 (Y): C 174.761 174.761 175.683 -0.922 RESID 4 (Y): CA 57.574 57.574 60.334 -2.760 RESID 4 (Y): CB 38.995 38.995 38.945 0.050 RESID 4 (Y): H 8.049 8.049 8.744 -0.695 RESID 5 (S): N 118.519 118.519 113.050 5.469 RESID 5 (S): HA 4.444 4.444 4.890 -0.446 RESID 5 (S): C 171.907 171.907 171.949 -0.042 RESID 5 (S): CA 57.173 57.173 56.098 1.075 RESID 5 (S): CB 62.104 62.104 65.418 -3.314 RESID 5 (S): H 7.759 7.759 7.834 -0.075 RESID 6 (P): HA 4.444 4.444 4.351 0.093 RESID 6 (P): CA 63.597 63.597 62.875 0.722 RESID 6 (P): CB 32.048 32.048 31.980 0.069 RESID 8 (R): HA 3.788 3.788 4.157 -0.369 RESID 8 (R): CA 59.500 59.500 60.122 -0.622 RESID 8 (R): CB 29.581 29.581 29.709 -0.128 RESID 9 (H): N 118.064 118.064 117.342 0.722 RESID 9 (H): HA 4.282 4.282 4.355 -0.073 RESID 9 (H): C 176.264 176.264 177.378 -1.114 RESID 9 (H): CA 59.043 59.043 59.095 -0.052 RESID 9 (H): CB 30.389 30.389 29.839 0.550 RESID 9 (H): H 7.291 7.291 7.998 -0.707 RESID 10 (D): N 122.089 122.089 120.659 1.430 RESID 10 (D): HA 4.583 4.583 5.009 -0.426 RESID 10 (D): C 177.261 177.261 178.997 -1.736 RESID 10 (D): CA 57.872 57.872 57.973 -0.101 RESID 10 (D): CB 40.569 40.569 40.883 -0.314 RESID 10 (D): H 8.221 8.221 9.029 -0.808 RESID 11 (V): N 119.318 119.318 121.289 -1.971 RESID 11 (V): HA 3.487 3.487 4.118 -0.631 RESID 11 (V): C 175.661 175.661 178.223 -2.562 RESID 11 (V): CA 66.879 66.879 67.112 -0.233 RESID 11 (V): CB 31.426 31.426 31.544 -0.118 RESID 11 (V): H 8.850 8.850 8.831 0.019 RESID 12 (A): N 121.749 121.749 122.506 -0.757 RESID 12 (A): HA 3.769 3.769 3.954 -0.185 RESID 12 (A): C 179.484 179.484 179.637 -0.153 RESID 12 (A): CA 55.268 55.268 55.733 -0.464 RESID 12 (A): CB 17.742 17.742 18.277 -0.535 RESID 12 (A): H 7.676 7.676 8.556 -0.880 RESID 13 (Q): N 119.544 119.544 118.929 0.615 RESID 13 (Q): HA 4.007 4.007 4.060 -0.053 RESID 13 (Q): C 176.075 176.075 178.594 -2.519 RESID 13 (Q): CA 58.232 58.232 59.367 -1.135 RESID 13 (Q): CB 27.750 27.750 28.487 -0.737 RESID 13 (Q): H 8.151 8.151 8.702 -0.551 RESID 14 (L): N 121.127 121.127 121.222 -0.095 RESID 14 (L): HA 3.556 3.556 4.199 -0.643 RESID 14 (L): C 176.935 176.935 178.447 -1.512 RESID 14 (L): CA 57.724 57.724 58.184 -0.460 RESID 14 (L): CB 41.687 41.687 41.641 0.046 RESID 14 (L): H 7.889 7.889 9.039 -1.150 RESID 15 (K): N 120.458 120.458 118.099 2.359 RESID 15 (K): HA 2.662 2.662 3.149 -0.487 RESID 15 (K): C 176.022 176.022 178.842 -2.820 RESID 15 (K): CA 60.038 60.038 58.605 1.433 RESID 15 (K): CB 32.211 32.211 31.395 0.816 RESID 15 (K): H 8.174 8.174 8.018 0.156 RESID 16 (F): N 119.257 119.257 122.860 -3.603 RESID 16 (F): HA 4.187 4.187 4.070 0.117 RESID 16 (F): C 177.917 177.917 177.180 0.737 RESID 16 (F): CA 60.330 60.330 61.025 -0.695 RESID 16 (F): CB 38.494 38.494 38.984 -0.490 RESID 16 (F): H 7.855 7.855 8.685 -0.830 RESID 17 (L): N 121.489 121.489 120.516 0.973 RESID 17 (L): HA 3.598 3.598 3.282 0.316 RESID 17 (L): C 177.988 177.988 178.837 -0.849 RESID 17 (L): CA 57.962 57.962 57.986 -0.024 RESID 17 (L): CB 41.698 41.698 40.003 1.695 RESID 17 (L): H 8.560 8.560 8.750 -0.190 RESID 18 (C): N 116.216 116.216 118.629 -2.413 RESID 18 (C): HA 4.235 4.235 4.020 0.215 RESID 18 (C): C 176.987 176.987 177.184 -0.197 RESID 18 (C): CA 65.574 65.574 63.176 2.398 RESID 18 (C): CB 27.304 27.304 25.601 1.703 RESID 18 (C): H 8.194 8.194 8.259 -0.065 RESID 19 (E): N 123.947 123.947 120.651 3.296 RESID 19 (E): HA 3.885 3.885 3.976 -0.091 RESID 19 (E): C 176.436 176.436 179.202 -2.766 RESID 19 (E): CA 59.886 59.886 60.108 -0.222 RESID 19 (E): CB 29.281 29.281 29.236 0.045 RESID 19 (E): H 8.842 8.842 8.721 0.121 RESID 20 (S): N 116.500 116.500 116.524 -0.024 RESID 20 (S): HA 4.056 4.056 4.079 -0.023 RESID 20 (S): C 174.835 174.835 176.501 -1.666 RESID 20 (S): CA 61.729 61.729 61.995 -0.266 RESID 20 (S): CB 62.360 62.360 62.805 -0.445 RESID 20 (S): H 8.198 8.198 8.409 -0.211 RESID 21 (L): N 121.186 121.186 122.996 -1.810 RESID 21 (L): HA 3.911 3.911 3.928 -0.017 RESID 21 (L): C 175.905 175.905 178.119 -2.214 RESID 21 (L): CA 57.953 57.953 58.106 -0.153 RESID 21 (L): CB 41.609 41.609 41.849 -0.240 RESID 21 (L): H 7.970 7.970 8.411 -0.441 RESID 22 (Y): N 119.690 119.690 120.830 -1.140 RESID 22 (Y): HA 4.318 4.318 4.489 -0.171 RESID 22 (Y): C 175.453 175.453 177.924 -2.471 RESID 22 (Y): CA 62.240 62.240 61.002 1.238 RESID 22 (Y): CB 37.143 37.143 38.050 -0.907 RESID 22 (Y): H 7.473 7.473 9.226 -1.753 RESID 23 (D): N 118.291 118.291 118.500 -0.209 RESID 23 (D): HA 4.047 4.047 4.492 -0.445 RESID 23 (D): C 178.796 178.796 178.723 0.073 RESID 23 (D): CA 57.284 57.284 58.078 -0.794 RESID 23 (D): CB 39.883 39.883 40.910 -1.027 RESID 23 (D): H 8.249 8.249 8.403 -0.154 RESID 24 (E): N 120.605 120.605 119.117 1.488 RESID 24 (E): HA 3.931 3.931 3.943 -0.012 RESID 24 (E): C 178.457 178.457 179.220 -0.763 RESID 24 (E): CA 58.561 58.561 59.224 -0.663 RESID 24 (E): CB 28.922 28.922 29.288 -0.366 RESID 24 (E): H 8.347 8.347 8.488 -0.141 RESID 25 (G): N 111.777 111.777 109.226 2.551 RESID 25 (G): C 173.906 173.906 176.389 -2.483 RESID 25 (G): CA 47.468 47.468 47.254 0.214 RESID 25 (G): H 8.701 8.701 8.934 -0.233 RESID 26 (I): N 122.263 122.263 123.474 -1.211 RESID 26 (I): HA 3.757 3.757 3.746 0.011 RESID 26 (I): C 178.116 178.116 178.276 -0.160 RESID 26 (I): CA 62.231 62.231 63.787 -1.556 RESID 26 (I): CB 35.688 35.688 37.010 -1.322 RESID 26 (I): H 8.717 8.717 8.708 0.009 RESID 27 (A): N 122.092 122.092 122.239 -0.147 RESID 27 (A): HA 3.960 3.960 3.978 -0.018 RESID 27 (A): C 178.428 178.428 179.632 -1.204 RESID 27 (A): CA 54.493 54.493 55.238 -0.745 RESID 27 (A): CB 18.050 18.050 18.447 -0.397 RESID 27 (A): H 7.672 7.672 8.305 -0.633 RESID 28 (T): N 115.031 115.031 115.140 -0.109 RESID 28 (T): HA 3.734 3.734 4.013 -0.279 RESID 28 (T): C 174.403 174.403 176.740 -2.337 RESID 28 (T): CA 65.750 65.750 66.991 -1.241 RESID 28 (T): CB 68.530 68.530 68.557 -0.027 RESID 28 (T): H 7.554 7.554 7.838 -0.284 RESID 29 (L): N 121.356 121.356 120.760 0.596 RESID 29 (L): HA 3.810 3.810 4.211 -0.401 RESID 29 (L): C 176.694 176.694 178.526 -1.832 RESID 29 (L): CA 56.494 56.494 57.006 -0.512 RESID 29 (L): CB 42.179 42.179 41.779 0.400 RESID 29 (L): H 7.580 7.580 8.670 -1.090 RESID 30 (G): CA 44.903 44.903 43.749 1.154 RESID 31 (D): N 119.983 119.983 122.511 -2.528 RESID 31 (D): HA 4.563 4.563 4.425 0.138 RESID 31 (D): C 175.609 175.609 176.812 -1.203 RESID 31 (D): CA 53.883 53.883 54.901 -1.018 RESID 31 (D): CB 41.558 41.558 40.584 0.974 RESID 31 (D): H 8.017 8.017 7.697 0.320 RESID 32 (S): N 118.027 118.027 120.917 -2.890 RESID 32 (S): HA 4.191 4.191 4.508 -0.317 RESID 32 (S): C 178.747 178.747 175.083 3.664 RESID 32 (S): CA 59.247 59.247 59.502 -0.255 RESID 32 (S): CB 63.224 63.224 63.501 -0.277 RESID 32 (S): H 8.284 8.284 8.648 -0.364 RESID 33 (H): HA 4.345 4.345 4.476 -0.131 RESID 33 (H): CA 57.029 57.029 57.389 -0.360 RESID 33 (H): CB 29.559 29.559 30.601 -1.042 RESID 34 (H): N 117.885 117.885 113.584 4.301 RESID 34 (H): HA 4.484 4.484 4.650 -0.166 RESID 34 (H): CA 55.947 55.947 56.239 -0.292 RESID 34 (H): CB 29.767 29.767 31.946 -2.179 RESID 34 (H): H 7.896 7.896 8.876 -0.980 RESID 35 (G): N 108.681 108.681 107.827 0.854 RESID 35 (G): C 172.466 172.466 174.073 -1.607 RESID 35 (G): CA 45.299 45.299 46.569 -1.270 RESID 35 (G): H 7.864 7.864 8.273 -0.409 RESID 36 (W): N 120.973 120.973 119.106 1.867 RESID 36 (W): HA 4.494 4.494 4.884 -0.390 RESID 36 (W): C 174.594 174.594 174.955 -0.361 RESID 36 (W): CA 57.866 57.866 59.156 -1.290 RESID 36 (W): CB 29.587 29.587 31.331 -1.744 RESID 36 (W): H 7.809 7.809 8.644 -0.835 RESID 37 (V): N 122.778 122.778 113.279 9.499 RESID 37 (V): HA 3.787 3.787 4.381 -0.594 RESID 37 (V): C 173.396 173.396 174.255 -0.859 RESID 37 (V): CA 61.284 61.284 60.407 0.877 RESID 37 (V): CB 33.534 33.534 34.505 -0.971 RESID 37 (V): H 7.712 7.712 7.895 -0.183 RESID 38 (N): N 121.869 121.869 122.458 -0.589 RESID 38 (N): HA 4.235 4.235 4.681 -0.446 RESID 38 (N): C 172.186 172.186 174.623 -2.437 RESID 38 (N): CA 54.070 54.070 52.155 1.915 RESID 38 (N): CB 40.629 40.629 39.017 1.612 RESID 38 (N): H 7.768 7.768 8.606 -0.838 RESID 39 (D): N 123.332 123.332 126.546 -3.214 RESID 39 (D): HA 4.859 4.859 3.746 1.113 RESID 39 (D): C 173.301 173.301 176.139 -2.838 RESID 39 (D): CA 49.860 49.860 53.313 -3.453 RESID 39 (D): CB 41.708 41.708 42.013 -0.305 RESID 39 (D): H 8.300 8.300 7.453 0.847 RESID 40 (P): HA 4.156 4.156 4.218 -0.062 RESID 40 (P): CA 63.934 63.934 64.517 -0.583 RESID 40 (P): CB 32.892 32.892 31.965 0.927 RESID 41 (T): N 107.824 107.824 109.970 -2.146 RESID 41 (T): HA 4.191 4.191 4.320 -0.129 RESID 41 (T): C 173.405 173.405 174.749 -1.344 RESID 41 (T): CA 61.283 61.283 62.568 -1.285 RESID 41 (T): CB 69.351 69.351 68.895 0.456 RESID 41 (T): H 7.923 7.923 8.352 -0.429 RESID 42 (S): N 118.745 118.745 117.779 0.966 RESID 42 (S): HA 4.187 4.187 4.526 -0.339 RESID 42 (S): C 172.750 172.750 175.755 -3.005 RESID 42 (S): CA 58.320 58.320 57.644 0.676 RESID 42 (S): CB 64.569 64.569 64.659 -0.090 RESID 42 (S): H 7.705 7.705 7.849 -0.144 RESID 43 (A): N 124.591 124.591 131.103 -6.512 RESID 43 (A): HA 3.960 3.960 4.009 -0.049 RESID 43 (A): C 178.795 178.795 179.221 -0.426 RESID 43 (A): CA 55.136 55.136 55.429 -0.293 RESID 43 (A): CB 18.144 18.144 18.433 -0.289 RESID 43 (A): H 8.540 8.540 9.011 -0.471 RESID 44 (V): N 115.734 115.734 116.501 -0.767 RESID 44 (V): HA 3.719 3.719 3.423 0.296 RESID 44 (V): C 176.057 176.057 177.700 -1.643 RESID 44 (V): CA 64.702 64.702 65.997 -1.295 RESID 44 (V): CB 31.735 31.735 31.102 0.633 RESID 44 (V): H 7.836 7.836 8.213 -0.377 RESID 45 (N): N 123.038 123.038 118.020 5.018 RESID 45 (N): HA 4.044 4.044 4.134 -0.090 RESID 45 (N): C 176.022 176.022 177.832 -1.810 RESID 45 (N): CA 56.835 56.835 56.230 0.605 RESID 45 (N): CB 37.721 37.721 37.662 0.059 RESID 45 (N): H 7.709 7.709 8.069 -0.360 RESID 46 (L): N 122.005 122.005 121.365 0.640 RESID 46 (L): HA 3.926 3.926 3.819 0.107 RESID 46 (L): C 178.192 178.192 179.016 -0.824 RESID 46 (L): CA 58.043 58.043 58.490 -0.447 RESID 46 (L): CB 40.830 40.830 41.415 -0.585 RESID 46 (L): H 8.239 8.239 8.608 -0.369 RESID 47 (Q): N 119.394 119.394 118.393 1.001 RESID 47 (Q): HA 3.971 3.971 3.879 0.092 RESID 47 (Q): C 177.762 177.762 178.762 -1.000 RESID 47 (Q): CA 58.691 58.691 59.295 -0.605 RESID 47 (Q): CB 28.127 28.127 28.637 -0.510 RESID 47 (Q): H 7.825 7.825 8.361 -0.536 RESID 48 (L): N 122.808 122.808 119.462 3.346 RESID 48 (L): HA 3.743 3.743 3.758 -0.015 RESID 48 (L): C 177.366 177.366 178.732 -1.366 RESID 48 (L): CA 58.274 58.274 58.624 -0.350 RESID 48 (L): CB 41.459 41.459 41.057 0.402 RESID 48 (L): H 7.625 7.625 8.291 -0.666 RESID 49 (N): N 117.784 117.784 118.356 -0.572 RESID 49 (N): HA 4.286 4.286 4.384 -0.098 RESID 49 (N): C 176.893 176.893 177.107 -0.214 RESID 49 (N): CA 56.136 56.136 57.572 -1.436 RESID 49 (N): CB 37.610 37.610 38.203 -0.592 RESID 49 (N): H 7.797 7.797 8.266 -0.469 RESID 50 (D): N 120.887 120.887 121.315 -0.428 RESID 50 (D): HA 4.304 4.304 4.402 -0.098 RESID 50 (D): C 177.452 177.452 178.489 -1.037 RESID 50 (D): CA 57.387 57.387 57.447 -0.060 RESID 50 (D): CB 40.590 40.590 41.125 -0.535 RESID 50 (D): H 7.868 7.868 8.019 -0.151 RESID 51 (L): N 123.117 123.117 121.075 2.042 RESID 51 (L): HA 4.158 4.158 3.819 0.339 RESID 51 (L): C 177.345 177.345 179.181 -1.836 RESID 51 (L): CA 57.964 57.964 58.973 -1.009 RESID 51 (L): CB 41.001 41.001 41.932 -0.931 RESID 51 (L): H 7.627 7.627 8.381 -0.754 RESID 52 (I): N 120.007 120.007 118.676 1.331 RESID 52 (I): HA 3.367 3.367 3.477 -0.110 RESID 52 (I): C 176.246 176.246 178.212 -1.966 RESID 52 (I): CA 67.020 67.020 65.837 1.183 RESID 52 (I): CB 38.182 38.182 37.491 0.691 RESID 52 (I): H 8.309 8.309 8.771 -0.462 RESID 53 (E): N 117.619 117.619 118.890 -1.271 RESID 53 (E): HA 3.931 3.931 3.994 -0.063 RESID 53 (E): C 178.193 178.193 178.985 -0.792 RESID 53 (E): CA 59.453 59.453 59.741 -0.288 RESID 53 (E): CB 29.348 29.348 29.494 -0.146 RESID 53 (E): H 7.965 7.965 8.146 -0.181 RESID 54 (H): N 120.335 120.335 121.363 -1.028 RESID 54 (H): HA 4.312 4.312 4.409 -0.097 RESID 54 (H): C 177.331 177.331 178.186 -0.855 RESID 54 (H): CA 59.562 59.562 59.342 0.220 RESID 54 (H): CB 30.197 30.197 29.718 0.479 RESID 54 (H): H 8.117 8.117 8.741 -0.624 RESID 55 (I): N 120.694 120.694 119.377 1.317 RESID 55 (I): HA 3.439 3.439 3.768 -0.329 RESID 55 (I): C 176.281 176.281 177.708 -1.427 RESID 55 (I): CA 65.951 65.951 65.122 0.829 RESID 55 (I): CB 37.029 37.029 37.522 -0.493 RESID 55 (I): H 8.655 8.655 8.777 -0.122 RESID 56 (A): N 123.896 123.896 123.240 0.656 RESID 56 (A): HA 3.761 3.761 3.930 -0.169 RESID 56 (A): C 179.581 179.581 179.592 -0.011 RESID 56 (A): CA 55.612 55.612 55.820 -0.208 RESID 56 (A): CB 17.649 17.649 18.052 -0.403 RESID 56 (A): H 9.063 9.063 8.571 0.492 RESID 57 (S): N 114.014 114.014 115.403 -1.389 RESID 57 (S): HA 4.165 4.165 4.182 -0.017 RESID 57 (S): C 175.540 175.540 176.552 -1.012 RESID 57 (S): CA 61.491 61.491 61.163 0.328 RESID 57 (S): CB 62.640 62.640 62.696 -0.056 RESID 57 (S): H 7.918 7.918 8.764 -0.846 RESID 58 (F): N 125.013 125.013 124.422 0.591 RESID 58 (F): HA 4.018 4.018 4.403 -0.385 RESID 58 (F): C 177.343 177.343 178.006 -0.663 RESID 58 (F): CA 61.676 61.676 61.046 0.630 RESID 58 (F): CB 39.184 39.184 39.178 0.006 RESID 58 (F): H 8.024 8.024 8.098 -0.074 RESID 59 (V): N 120.373 120.373 120.169 0.204 RESID 59 (V): HA 3.657 3.657 3.385 0.272 RESID 59 (V): C 175.403 175.403 177.907 -2.504 RESID 59 (V): CA 66.102 66.102 67.024 -0.922 RESID 59 (V): CB 31.438 31.438 31.607 -0.169 RESID 59 (V): H 9.263 9.263 8.958 0.305 RESID 60 (M): N 120.360 120.360 118.299 2.061 RESID 60 (M): HA 4.002 4.002 3.907 0.095 RESID 60 (M): C 177.417 177.417 178.056 -0.639 RESID 60 (M): CA 59.396 59.396 59.947 -0.551 RESID 60 (M): CB 31.986 31.986 32.363 -0.377 RESID 60 (M): H 7.826 7.826 8.512 -0.686 RESID 61 (S): N 113.289 113.289 115.236 -1.947 RESID 61 (S): HA 4.035 4.035 3.958 0.077 RESID 61 (S): CA 61.619 61.619 61.296 0.323 RESID 61 (S): CB 62.600 62.600 62.247 0.353 RESID 61 (S): H 7.230 7.230 7.570 -0.340 RESID 62 (F): N 126.395 126.395 123.935 2.460 RESID 62 (F): HA 3.641 3.641 3.930 -0.289 RESID 62 (F): CA 61.944 61.944 62.193 -0.249 RESID 62 (F): CB 40.462 40.462 38.962 1.500 RESID 62 (F): H 8.681 8.681 7.695 0.986 RESID 63 (K): N 116.676 116.676 117.155 -0.479 RESID 63 (K): HA 4.032 4.032 4.040 -0.008 RESID 63 (K): C 177.262 177.262 178.179 -0.917 RESID 63 (K): CA 58.688 58.688 58.402 0.286 RESID 63 (K): CB 32.849 32.849 31.643 1.206 RESID 63 (K): H 8.585 8.585 8.231 0.354 RESID 64 (I): N 117.020 117.020 118.074 -1.054 RESID 64 (I): HA 3.523 3.523 3.763 -0.240 RESID 64 (I): C 176.151 176.151 177.354 -1.203 RESID 64 (I): CA 62.993 62.993 63.396 -0.403 RESID 64 (I): CB 38.177 38.177 37.813 0.364 RESID 64 (I): H 6.751 6.751 7.124 -0.373 RESID 65 (K): N 120.165 120.165 117.482 2.683 RESID 65 (K): HA 3.439 3.439 3.777 -0.338 RESID 65 (K): C 175.133 175.133 176.469 -1.336 RESID 65 (K): CA 58.955 58.955 58.499 0.456 RESID 65 (K): CB 32.957 32.957 32.430 0.527 RESID 65 (K): H 7.058 7.058 7.602 -0.544 RESID 66 (Y): N 115.421 115.421 111.857 3.564 RESID 66 (Y): HA 4.888 4.888 4.764 0.124 RESID 66 (Y): C 173.061 173.061 173.189 -0.128 RESID 66 (Y): CA 54.529 54.529 53.992 0.537 RESID 66 (Y): CB 36.669 36.669 38.178 -1.509 RESID 66 (Y): H 7.784 7.784 7.857 -0.073 RESID 67 (P): HA 4.357 4.357 4.690 -0.333 RESID 67 (P): CA 64.510 64.510 63.127 1.383 RESID 67 (P): CB 31.905 31.905 32.311 -0.406 RESID 68 (D): N 117.110 117.110 119.422 -2.312 RESID 68 (D): HA 4.727 4.727 4.413 0.314 RESID 68 (D): C 175.024 175.024 175.993 -0.969 RESID 68 (D): CA 54.743 54.743 55.641 -0.898 RESID 68 (D): CB 40.494 40.494 40.407 0.087 RESID 68 (D): H 8.548 8.548 8.595 -0.047 RESID 69 (D): N 122.994 122.994 116.483 6.511 RESID 69 (D): HA 4.991 4.991 3.776 1.215 RESID 69 (D): C 174.782 174.782 177.584 -2.802 RESID 69 (D): CA 54.315 54.315 52.434 1.881 RESID 69 (D): CB 40.163 40.163 39.877 0.286 RESID 69 (D): H 7.545 7.545 7.849 -0.304 RESID 70 (G): N 107.712 107.712 109.989 -2.277 RESID 70 (G): C 173.987 173.987 175.871 -1.884 RESID 70 (G): CA 47.332 47.332 47.840 -0.508 RESID 70 (G): H 7.879 7.879 8.010 -0.131 RESID 71 (D): N 119.785 119.785 121.543 -1.758 RESID 71 (D): HA 4.195 4.195 4.828 -0.633 RESID 71 (D): C 177.114 177.114 178.347 -1.233 RESID 71 (D): CA 57.052 57.052 57.071 -0.019 RESID 71 (D): CB 39.345 39.345 41.439 -2.094 RESID 71 (D): H 8.447 8.447 7.834 0.613 RESID 72 (L): N 119.776 119.776 121.910 -2.134 RESID 72 (L): HA 3.867 3.867 4.016 -0.149 RESID 72 (L): C 176.531 176.531 178.441 -1.910 RESID 72 (L): CA 57.452 57.452 57.592 -0.140 RESID 72 (L): CB 41.735 41.735 41.325 0.410 RESID 72 (L): H 7.562 7.562 7.866 -0.304 RESID 73 (S): N 113.964 113.964 114.985 -1.021 RESID 73 (S): HA 3.605 3.605 4.020 -0.415 RESID 73 (S): C 174.610 174.610 176.973 -2.363 RESID 73 (S): CA 62.161 62.161 62.741 -0.580 RESID 73 (S): CB 62.158 62.158 62.688 -0.530 RESID 73 (S): H 8.050 8.050 8.840 -0.790 RESID 74 (E): N 119.742 119.742 122.825 -3.083 RESID 74 (E): HA 4.071 4.071 4.002 0.069 RESID 74 (E): C 178.089 178.089 179.085 -0.996 RESID 74 (E): CA 59.102 59.102 59.713 -0.611 RESID 74 (E): CB 29.213 29.213 29.442 -0.229 RESID 74 (E): H 8.623 8.623 7.686 0.937 RESID 75 (L): N 122.325 122.325 120.623 1.702 RESID 75 (L): HA 4.243 4.243 4.106 0.137 RESID 75 (L): C 177.962 177.962 179.274 -1.312 RESID 75 (L): CA 57.380 57.380 57.540 -0.160 RESID 75 (L): CB 41.404 41.404 41.312 0.092 RESID 75 (L): H 7.255 7.255 8.342 -1.087 RESID 76 (V): N 119.514 119.514 120.050 -0.536 RESID 76 (V): HA 3.587 3.587 3.612 -0.025 RESID 76 (V): C 176.909 176.909 178.261 -1.352 RESID 76 (V): CA 67.260 67.260 67.732 -0.472 RESID 76 (V): CB 30.943 30.943 31.324 -0.381 RESID 76 (V): H 8.235 8.235 8.882 -0.647 RESID 77 (E): N 118.692 118.692 119.595 -0.903 RESID 77 (E): HA 3.739 3.739 3.899 -0.160 RESID 77 (E): C 177.692 177.692 178.883 -1.191 RESID 77 (E): CA 61.007 61.007 60.007 1.000 RESID 77 (E): CB 29.157 29.157 29.222 -0.065 RESID 77 (E): H 8.204 8.204 8.990 -0.786 RESID 78 (E): N 121.945 121.945 120.818 1.127 RESID 78 (E): HA 4.028 4.028 4.033 -0.005 RESID 78 (E): C 176.559 176.559 178.788 -2.229 RESID 78 (E): CA 59.574 59.574 59.716 -0.142 RESID 78 (E): CB 29.885 29.885 29.780 0.105 RESID 78 (E): H 8.058 8.058 8.283 -0.225 RESID 79 (Y): N 119.945 119.945 121.080 -1.135 RESID 79 (Y): HA 4.400 4.400 4.089 0.311 RESID 79 (Y): C 178.365 178.365 178.283 0.082 RESID 79 (Y): CA 60.101 60.101 60.496 -0.395 RESID 79 (Y): CB 38.638 38.638 38.086 0.552 RESID 79 (Y): H 8.347 8.347 8.731 -0.384 RESID 80 (L): N 123.586 123.586 118.843 4.743 RESID 80 (L): HA 3.649 3.649 3.771 -0.122 RESID 80 (L): C 177.594 177.594 179.260 -1.666 RESID 80 (L): CA 58.679 58.679 58.509 0.170 RESID 80 (L): CB 40.642 40.642 40.986 -0.344 RESID 80 (L): H 9.113 9.113 8.841 0.272 RESID 81 (D): N 121.522 121.522 119.469 2.053 RESID 81 (D): HA 4.406 4.406 4.383 0.023 RESID 81 (D): C 178.021 178.021 178.482 -0.461 RESID 81 (D): CA 57.689 57.689 58.286 -0.597 RESID 81 (D): CB 40.642 40.642 40.885 -0.243 RESID 81 (D): H 8.228 8.228 8.463 -0.235 RESID 82 (D): N 120.931 120.931 120.409 0.522 RESID 82 (D): HA 4.422 4.422 4.441 -0.019 RESID 82 (D): C 178.342 178.342 178.683 -0.341 RESID 82 (D): CA 57.907 57.907 57.925 -0.018 RESID 82 (D): CB 40.833 40.833 41.060 -0.227 RESID 82 (D): H 9.139 9.139 8.827 0.312 RESID 83 (T): N 118.686 118.686 116.954 1.732 RESID 83 (T): HA 3.415 3.415 3.740 -0.325 RESID 83 (T): C 173.663 173.663 176.431 -2.768 RESID 83 (T): CA 67.258 67.258 67.145 0.113 RESID 83 (T): CB 68.017 68.017 68.902 -0.885 RESID 83 (T): H 8.394 8.394 8.823 -0.429 RESID 84 (Y): N 122.004 122.004 122.207 -0.203 RESID 84 (Y): HA 3.743 3.743 4.160 -0.416 RESID 84 (Y): C 177.983 177.983 177.071 0.912 RESID 84 (Y): CA 62.107 62.107 61.494 0.613 RESID 84 (Y): CB 38.451 38.451 38.462 -0.011 RESID 84 (Y): H 8.561 8.561 8.341 0.220 RESID 85 (T): N 116.249 116.249 114.941 1.308 RESID 85 (T): HA 3.409 3.409 3.714 -0.305 RESID 85 (T): C 174.628 174.628 176.332 -1.704 RESID 85 (T): CA 66.483 66.483 65.865 0.618 RESID 85 (T): CB 68.604 68.604 68.894 -0.290 RESID 85 (T): H 8.749 8.749 8.592 0.157 RESID 86 (L): N 121.835 121.835 122.273 -0.438 RESID 86 (L): HA 3.555 3.555 3.854 -0.299 RESID 86 (L): C 176.057 176.057 179.451 -3.394 RESID 86 (L): CA 58.006 58.006 57.540 0.466 RESID 86 (L): CB 41.773 41.773 40.560 1.212 RESID 86 (L): H 7.257 7.257 8.304 -1.047 RESID 87 (F): N 111.264 111.264 115.364 -4.100 RESID 87 (F): HA 3.977 3.977 4.147 -0.170 RESID 87 (F): C 174.687 174.687 177.695 -3.008 RESID 87 (F): CA 60.740 60.740 59.993 0.747 RESID 87 (F): CB 38.431 38.431 37.432 0.999 RESID 87 (F): H 7.168 7.168 7.673 -0.505 RESID 88 (S): N 112.848 112.848 113.610 -0.762 RESID 88 (S): HA 4.207 4.207 4.255 -0.048 RESID 88 (S): C 172.760 172.760 174.000 -1.240 RESID 88 (S): CA 58.725 58.725 59.360 -0.635 RESID 88 (S): CB 63.342 63.342 63.194 0.148 RESID 88 (S): H 7.290 7.290 7.430 -0.140 RESID 89 (S): N 116.554 116.554 117.826 -1.272 RESID 89 (S): HA 4.347 4.347 4.704 -0.357 RESID 89 (S): C 172.251 172.251 173.852 -1.601 RESID 89 (S): CA 57.597 57.597 56.591 1.006 RESID 89 (S): CB 64.426 64.426 63.094 1.332 RESID 89 (S): H 7.064 7.064 7.829 -0.765 RESID 90 (Y): N 122.348 122.348 126.067 -3.719 RESID 90 (Y): HA 4.343 4.343 4.242 0.101 RESID 90 (Y): C 175.043 175.043 177.095 -2.052 RESID 90 (Y): CA 58.972 58.972 61.604 -2.632 RESID 90 (Y): CB 37.626 37.626 38.363 -0.737 RESID 90 (Y): H 8.446 8.446 8.773 -0.327 RESID 91 (G): N 111.349 111.349 104.215 7.134 RESID 91 (G): C 170.874 170.874 173.405 -2.531 RESID 91 (G): CA 44.734 44.734 44.048 0.686 RESID 91 (G): H 7.820 7.820 8.109 -0.289 RESID 92 (I): N 121.703 121.703 123.092 -1.389 RESID 92 (I): HA 3.878 3.878 3.774 0.104 RESID 92 (I): C 173.956 173.956 176.120 -2.164 RESID 92 (I): CA 60.127 60.127 60.609 -0.482 RESID 92 (I): CB 38.442 38.442 37.293 1.149 RESID 92 (I): H 8.032 8.032 8.337 -0.305 RESID 93 (N): N 125.791 125.791 125.192 0.599 RESID 93 (N): HA 4.914 4.914 4.678 0.236 RESID 93 (N): C 173.468 173.468 175.894 -2.426 RESID 93 (N): CA 51.442 51.442 53.040 -1.598 RESID 93 (N): CB 40.147 40.147 39.455 0.692 RESID 93 (N): H 8.423 8.423 8.228 0.195 RESID 94 (D): N 122.019 122.019 123.683 -1.664 RESID 94 (D): HA 4.491 4.491 4.513 -0.022 RESID 94 (D): CA 59.118 59.118 58.042 1.075 RESID 94 (D): CB 39.288 39.288 39.369 -0.081 RESID 94 (D): H 8.710 8.710 8.936 -0.226 RESID 95 (P): HA 4.154 4.154 4.305 -0.151 RESID 95 (P): CA 66.554 66.554 65.996 0.558 RESID 95 (P): CB 30.749 30.749 31.319 -0.570 RESID 96 (E): N 117.965 117.965 118.190 -0.225 RESID 96 (E): HA 3.861 3.861 4.080 -0.219 RESID 96 (E): C 177.730 177.730 179.076 -1.346 RESID 96 (E): CA 59.882 59.882 60.075 -0.193 RESID 96 (E): CB 28.838 28.838 28.902 -0.064 RESID 96 (E): H 7.954 7.954 8.559 -0.605 RESID 97 (L): N 124.427 124.427 121.725 2.702 RESID 97 (L): HA 4.109 4.109 3.958 0.151 RESID 97 (L): C 177.211 177.211 178.614 -1.403 RESID 97 (L): CA 58.051 58.051 58.415 -0.364 RESID 97 (L): CB 41.771 41.771 41.697 0.074 RESID 97 (L): H 7.825 7.825 8.345 -0.520 RESID 98 (Q): N 117.195 117.195 118.097 -0.902 RESID 98 (Q): HA 3.990 3.990 3.981 0.009 RESID 98 (Q): C 177.762 177.762 178.796 -1.034 RESID 98 (Q): CA 58.623 58.623 58.660 -0.036 RESID 98 (Q): CB 28.001 28.001 27.813 0.188 RESID 98 (Q): H 8.481 8.481 8.596 -0.115 RESID 99 (R): N 119.687 119.687 121.472 -1.785 RESID 99 (R): HA 3.922 3.922 4.076 -0.154 RESID 99 (R): C 176.055 176.055 178.259 -2.204 RESID 99 (R): CA 59.613 59.613 58.877 0.736 RESID 99 (R): CB 30.322 30.322 29.670 0.652 RESID 99 (R): H 7.836 7.836 8.405 -0.569 RESID 100 (W): N 119.762 119.762 121.699 -1.937 RESID 100 (W): HA 4.229 4.229 4.586 -0.357 RESID 100 (W): C 176.004 176.004 178.763 -2.759 RESID 100 (W): CA 62.005 62.005 61.610 0.395 RESID 100 (W): CB 28.948 28.948 29.230 -0.282 RESID 100 (W): H 7.731 7.731 8.623 -0.892 RESID 101 (Q): N 115.464 115.464 116.561 -1.097 RESID 101 (Q): HA 3.485 3.485 3.825 -0.340 RESID 101 (Q): C 177.498 177.498 178.875 -1.377 RESID 101 (Q): CA 59.164 59.164 59.797 -0.633 RESID 101 (Q): CB 28.082 28.082 28.071 0.011 RESID 101 (Q): H 8.277 8.277 9.080 -0.803 RESID 102 (K): N 119.856 119.856 119.518 0.338 RESID 102 (K): HA 3.912 3.912 4.121 -0.209 RESID 102 (K): C 178.364 178.364 179.133 -0.769 RESID 102 (K): CA 59.179 59.179 58.768 0.411 RESID 102 (K): CB 31.825 31.825 31.955 -0.130 RESID 102 (K): H 8.047 8.047 8.347 -0.300 RESID 103 (T): N 121.217 121.217 116.888 4.329 RESID 103 (T): HA 3.658 3.658 3.841 -0.183 RESID 103 (T): C 174.266 174.266 176.210 -1.944 RESID 103 (T): CA 66.206 66.206 66.551 -0.345 RESID 103 (T): CB 67.515 67.515 68.228 -0.714 RESID 103 (T): H 8.816 8.816 8.478 0.338 RESID 104 (K): N 122.265 122.265 120.770 1.495 RESID 104 (K): HA 3.051 3.051 2.893 0.158 RESID 104 (K): C 176.952 176.952 178.970 -2.018 RESID 104 (K): CA 60.520 60.520 58.936 1.584 RESID 104 (K): CB 30.340 30.340 31.293 -0.952 RESID 104 (K): H 8.258 8.258 8.092 0.166 RESID 105 (E): N 118.912 118.912 119.648 -0.736 RESID 105 (E): HA 3.598 3.598 4.263 -0.665 RESID 105 (E): C 178.038 178.038 179.329 -1.291 RESID 105 (E): CA 59.518 59.518 59.168 0.350 RESID 105 (E): CB 29.032 29.032 29.124 -0.092 RESID 105 (E): H 7.963 7.963 7.631 0.332 RESID 106 (R): N 120.201 120.201 119.717 0.484 RESID 106 (R): HA 3.696 3.696 3.978 -0.282 RESID 106 (R): C 177.744 177.744 178.998 -1.254 RESID 106 (R): CA 59.994 59.994 59.300 0.694 RESID 106 (R): CB 30.788 30.788 30.071 0.717 RESID 106 (R): H 7.940 7.940 8.486 -0.546 RESID 107 (L): N 120.982 120.982 119.622 1.360 RESID 107 (L): HA 3.745 3.745 3.959 -0.214 RESID 107 (L): C 176.173 176.173 178.968 -2.795 RESID 107 (L): CA 57.437 57.437 58.636 -1.199 RESID 107 (L): CB 40.869 40.869 41.683 -0.814 RESID 107 (L): H 8.242 8.242 8.215 0.027 RESID 108 (F): N 117.793 117.793 118.195 -0.402 RESID 108 (F): HA 4.002 4.002 4.198 -0.196 RESID 108 (F): C 177.654 177.654 178.119 -0.465 RESID 108 (F): CA 61.189 61.189 62.349 -1.160 RESID 108 (F): CB 36.785 36.785 38.198 -1.413 RESID 108 (F): H 8.772 8.772 7.715 1.057 RESID 109 (R): N 121.726 121.726 118.887 2.839 RESID 109 (R): HA 4.006 4.006 4.035 -0.029 RESID 109 (R): C 177.785 177.785 178.629 -0.844 RESID 109 (R): CA 59.342 59.342 58.774 0.568 RESID 109 (R): CB 29.798 29.798 29.266 0.532 RESID 109 (R): H 7.865 7.865 7.959 -0.094 RESID 110 (L): N 121.486 121.486 118.348 3.138 RESID 110 (L): HA 4.094 4.094 4.023 0.071 RESID 110 (L): C 178.537 178.537 179.423 -0.886 RESID 110 (L): CA 57.841 57.841 58.212 -0.371 RESID 110 (L): CB 40.821 40.821 42.001 -1.180 RESID 110 (L): H 7.338 7.338 7.450 -0.112 RESID 111 (F): N 115.883 115.883 118.710 -2.827 RESID 111 (F): HA 4.316 4.316 4.276 0.040 RESID 111 (F): C 175.369 175.369 177.065 -1.696 RESID 111 (F): CA 59.079 59.079 61.523 -2.444 RESID 111 (F): CB 38.511 38.511 38.951 -0.440 RESID 111 (F): H 7.584 7.584 8.482 -0.898 RESID 112 (S): N 111.693 111.693 111.829 -0.136 RESID 112 (S): HA 4.329 4.329 4.602 -0.273 RESID 112 (S): C 173.353 173.353 174.809 -1.456 RESID 112 (S): CA 59.050 59.050 59.773 -0.723 RESID 112 (S): CB 63.841 63.841 63.432 0.409 RESID 112 (S): H 7.554 7.554 8.455 -0.901 RESID 113 (G): N 109.665 109.665 108.286 1.379 RESID 113 (G): C 173.407 173.407 174.339 -0.932 RESID 113 (G): CA 45.374 45.374 44.908 0.466 RESID 113 (G): H 7.781 7.781 7.633 0.148 RESID 114 (E): N 121.028 121.028 120.113 0.915 RESID 114 (E): HA 4.002 4.002 4.105 -0.103 RESID 114 (E): C 175.971 175.971 177.457 -1.486 RESID 114 (E): CA 58.310 58.310 58.056 0.254 RESID 114 (E): CB 30.164 30.164 29.883 0.281 RESID 114 (E): H 8.414 8.414 8.129 0.285 RESID 115 (Y): N 118.828 118.828 116.322 2.506 RESID 115 (Y): HA 4.312 4.312 4.550 -0.238 RESID 115 (Y): C 175.248 175.248 178.584 -3.336 RESID 115 (Y): CA 59.734 59.734 58.731 1.003 RESID 115 (Y): CB 38.371 38.371 38.045 0.326 RESID 115 (Y): H 7.939 7.939 7.287 0.652 RESID 116 (I): N 120.412 120.412 121.067 -0.655 RESID 116 (I): HA 3.743 3.743 3.601 0.142 RESID 116 (I): C 175.591 175.591 178.291 -2.700 RESID 116 (I): CA 62.136 62.136 64.096 -1.960 RESID 116 (I): CB 37.227 37.227 36.221 1.006 RESID 116 (I): H 7.892 7.892 7.774 0.118 RESID 117 (S): N 117.142 117.142 113.707 3.435 RESID 117 (S): HA 4.141 4.141 4.182 -0.041 RESID 117 (S): C 174.795 174.795 175.764 -0.969 RESID 117 (S): CA 60.437 60.437 61.506 -1.069 RESID 117 (S): CB 62.987 62.987 62.808 0.179 RESID 117 (S): H 8.127 8.127 8.781 -0.654 RESID 118 (T): N 115.779 115.779 114.351 1.428 RESID 118 (T): HA 3.987 3.987 4.236 -0.249 RESID 118 (T): C 174.025 174.025 176.762 -2.737 RESID 118 (T): CA 64.026 64.026 63.869 0.157 RESID 118 (T): CB 68.953 68.953 69.131 -0.178 RESID 118 (T): H 7.872 7.872 7.386 0.486 RESID 119 (L): N 122.845 122.845 123.438 -0.593 RESID 119 (L): HA 4.048 4.048 3.986 0.062 RESID 119 (L): C 176.246 176.246 177.513 -1.267 RESID 119 (L): CA 56.081 56.081 57.940 -1.859 RESID 119 (L): CB 42.205 42.205 42.409 -0.204 RESID 119 (L): H 7.679 7.679 8.179 -0.500 RESID 120 (M): N 117.447 117.447 112.803 4.644 RESID 120 (M): HA 4.243 4.243 4.658 -0.415 RESID 120 (M): C 174.594 174.594 176.251 -1.657 RESID 120 (M): CA 55.470 55.470 55.694 -0.224 RESID 120 (M): CB 32.606 32.606 32.119 0.487 RESID 120 (M): H 7.812 7.812 8.155 -0.343 RESID 121 (K): N 121.578 121.578 120.079 1.499 RESID 121 (K): HA 4.235 4.235 4.471 -0.236 RESID 121 (K): C 174.539 174.539 177.107 -2.568 RESID 121 (K): CA 56.481 56.481 57.246 -0.765 RESID 121 (K): CB 32.966 32.966 34.050 -1.084 RESID 121 (K): H 7.790 7.790 8.233 -0.443 N HA C CA CB H RESID 3 (E): 0.149 -0.667 -1.404 2.737 -1.076 0.083 RESID 4 (Y): -4.839 0.175 -0.922 -2.760 0.050 -0.695 RESID 5 (S): 5.469 -0.446 -0.042 1.075 -3.314 -0.075 RESID 6 (P): ----- 0.093 ----- 0.722 0.069 ----- RESID 8 (R): ----- -0.369 ----- -0.622 -0.128 ----- RESID 9 (H): 0.722 -0.073 -1.114 -0.052 0.550 -0.707 RESID 10 (D): 1.430 -0.426 -1.736 -0.101 -0.314 -0.808 RESID 11 (V): -1.971 -0.631 -2.562 -0.233 -0.118 0.019 RESID 12 (A): -0.757 -0.185 -0.153 -0.464 -0.535 -0.880 RESID 13 (Q): 0.615 -0.053 -2.519 -1.135 -0.737 -0.551 RESID 14 (L): -0.095 -0.643 -1.512 -0.460 0.046 -1.150 RESID 15 (K): 2.359 -0.487 -2.820 1.433 0.816 0.156 RESID 16 (F): -3.603 0.117 0.737 -0.695 -0.490 -0.830 RESID 17 (L): 0.973 0.316 -0.849 -0.024 1.695 -0.190 RESID 18 (C): -2.413 0.215 -0.197 2.398 1.703 -0.065 RESID 19 (E): 3.296 -0.091 -2.766 -0.222 0.045 0.121 RESID 20 (S): -0.024 -0.023 -1.666 -0.266 -0.445 -0.211 RESID 21 (L): -1.810 -0.017 -2.214 -0.153 -0.240 -0.441 RESID 22 (Y): -1.140 -0.171 -2.471 1.238 -0.907 -1.753 RESID 23 (D): -0.209 -0.445 0.073 -0.794 -1.027 -0.154 RESID 24 (E): 1.488 -0.012 -0.763 -0.663 -0.366 -0.141 RESID 25 (G): 2.551 ----- -2.483 0.214 ----- -0.233 RESID 26 (I): -1.211 0.011 -0.160 -1.556 -1.322 0.009 RESID 27 (A): -0.147 -0.018 -1.204 -0.745 -0.397 -0.633 RESID 28 (T): -0.109 -0.279 -2.337 -1.241 -0.027 -0.284 RESID 29 (L): 0.596 -0.401 -1.832 -0.512 0.400 -1.090 RESID 30 (G): ----- ----- ----- 1.154 ----- ----- RESID 31 (D): -2.528 0.138 -1.203 -1.018 0.974 0.320 RESID 32 (S): -2.890 -0.317 3.664 -0.255 -0.277 -0.364 RESID 33 (H): ----- -0.131 ----- -0.360 -1.042 ----- RESID 34 (H): 4.301 -0.166 ----- -0.292 -2.179 -0.980 RESID 35 (G): 0.854 ----- -1.607 -1.270 ----- -0.409 RESID 36 (W): 1.867 -0.390 -0.361 -1.290 -1.744 -0.835 RESID 37 (V): 9.499 -0.594 -0.859 0.877 -0.971 -0.183 RESID 38 (N): -0.589 -0.446 -2.437 1.915 1.612 -0.838 RESID 39 (D): -3.214 1.113 -2.838 -3.453 -0.305 0.847 RESID 40 (P): ----- -0.062 ----- -0.583 0.927 ----- RESID 41 (T): -2.146 -0.129 -1.344 -1.285 0.456 -0.429 RESID 42 (S): 0.966 -0.339 -3.005 0.676 -0.090 -0.144 RESID 43 (A): -6.512 -0.049 -0.426 -0.293 -0.289 -0.471 RESID 44 (V): -0.767 0.296 -1.643 -1.295 0.633 -0.377 RESID 45 (N): 5.018 -0.090 -1.810 0.605 0.059 -0.360 RESID 46 (L): 0.640 0.107 -0.824 -0.447 -0.585 -0.369 RESID 47 (Q): 1.001 0.092 -1.000 -0.605 -0.510 -0.536 RESID 48 (L): 3.346 -0.015 -1.366 -0.350 0.402 -0.666 RESID 49 (N): -0.572 -0.098 -0.214 -1.436 -0.592 -0.469 RESID 50 (D): -0.428 -0.098 -1.037 -0.060 -0.535 -0.151 RESID 51 (L): 2.042 0.339 -1.836 -1.009 -0.931 -0.754 RESID 52 (I): 1.331 -0.110 -1.966 1.183 0.691 -0.462 RESID 53 (E): -1.271 -0.063 -0.792 -0.288 -0.146 -0.181 RESID 54 (H): -1.028 -0.097 -0.855 0.220 0.479 -0.624 RESID 55 (I): 1.317 -0.329 -1.427 0.829 -0.493 -0.122 RESID 56 (A): 0.656 -0.169 -0.011 -0.208 -0.403 0.492 RESID 57 (S): -1.389 -0.017 -1.012 0.328 -0.056 -0.846 RESID 58 (F): 0.591 -0.385 -0.663 0.630 0.006 -0.074 RESID 59 (V): 0.204 0.272 -2.504 -0.922 -0.169 0.305 RESID 60 (M): 2.061 0.095 -0.639 -0.551 -0.377 -0.686 RESID 61 (S): -1.947 0.077 ----- 0.323 0.353 -0.340 RESID 62 (F): 2.460 -0.289 ----- -0.249 1.500 0.986 RESID 63 (K): -0.479 -0.008 -0.917 0.286 1.206 0.354 RESID 64 (I): -1.054 -0.240 -1.203 -0.403 0.364 -0.373 RESID 65 (K): 2.683 -0.338 -1.336 0.456 0.527 -0.544 RESID 66 (Y): 3.564 0.124 -0.128 0.537 -1.509 -0.073 RESID 67 (P): ----- -0.333 ----- 1.383 -0.406 ----- RESID 68 (D): -2.312 0.314 -0.969 -0.898 0.087 -0.047 RESID 69 (D): 6.511 1.215 -2.802 1.881 0.286 -0.304 RESID 70 (G): -2.277 ----- -1.884 -0.508 ----- -0.131 RESID 71 (D): -1.758 -0.633 -1.233 -0.019 -2.094 0.613 RESID 72 (L): -2.134 -0.149 -1.910 -0.140 0.410 -0.304 RESID 73 (S): -1.021 -0.415 -2.363 -0.580 -0.530 -0.790 RESID 74 (E): -3.083 0.069 -0.996 -0.611 -0.229 0.937 RESID 75 (L): 1.702 0.137 -1.312 -0.160 0.092 -1.087 RESID 76 (V): -0.536 -0.025 -1.352 -0.472 -0.381 -0.647 RESID 77 (E): -0.903 -0.160 -1.191 1.000 -0.065 -0.786 RESID 78 (E): 1.127 -0.005 -2.229 -0.142 0.105 -0.225 RESID 79 (Y): -1.135 0.311 0.082 -0.395 0.552 -0.384 RESID 80 (L): 4.743 -0.122 -1.666 0.170 -0.344 0.272 RESID 81 (D): 2.053 0.023 -0.461 -0.597 -0.243 -0.235 RESID 82 (D): 0.522 -0.019 -0.341 -0.018 -0.227 0.312 RESID 83 (T): 1.732 -0.325 -2.768 0.113 -0.885 -0.429 RESID 84 (Y): -0.203 -0.416 0.912 0.613 -0.011 0.220 RESID 85 (T): 1.308 -0.305 -1.704 0.618 -0.290 0.157 RESID 86 (L): -0.438 -0.299 -3.394 0.466 1.212 -1.047 RESID 87 (F): -4.100 -0.170 -3.008 0.747 0.999 -0.505 RESID 88 (S): -0.762 -0.048 -1.240 -0.635 0.148 -0.140 RESID 89 (S): -1.272 -0.357 -1.601 1.006 1.332 -0.765 RESID 90 (Y): -3.719 0.101 -2.052 -2.632 -0.737 -0.327 RESID 91 (G): 7.134 ----- -2.531 0.686 ----- -0.289 RESID 92 (I): -1.389 0.104 -2.164 -0.482 1.149 -0.305 RESID 93 (N): 0.599 0.236 -2.426 -1.598 0.692 0.195 RESID 94 (D): -1.664 -0.022 ----- 1.075 -0.081 -0.226 RESID 95 (P): ----- -0.151 ----- 0.558 -0.570 ----- RESID 96 (E): -0.225 -0.219 -1.346 -0.193 -0.064 -0.605 RESID 97 (L): 2.702 0.151 -1.403 -0.364 0.074 -0.520 RESID 98 (Q): -0.902 0.009 -1.034 -0.036 0.188 -0.115 RESID 99 (R): -1.785 -0.154 -2.204 0.736 0.652 -0.569 RESID 100 (W): -1.937 -0.357 -2.759 0.395 -0.282 -0.892 RESID 101 (Q): -1.097 -0.340 -1.377 -0.633 0.011 -0.803 RESID 102 (K): 0.338 -0.209 -0.769 0.411 -0.130 -0.300 RESID 103 (T): 4.329 -0.183 -1.944 -0.345 -0.714 0.338 RESID 104 (K): 1.495 0.158 -2.018 1.584 -0.952 0.166 RESID 105 (E): -0.736 -0.665 -1.291 0.350 -0.092 0.332 RESID 106 (R): 0.484 -0.282 -1.254 0.694 0.717 -0.546 RESID 107 (L): 1.360 -0.214 -2.795 -1.199 -0.814 0.027 RESID 108 (F): -0.402 -0.196 -0.465 -1.160 -1.413 1.057 RESID 109 (R): 2.839 -0.029 -0.844 0.568 0.532 -0.094 RESID 110 (L): 3.138 0.071 -0.886 -0.371 -1.180 -0.112 RESID 111 (F): -2.827 0.040 -1.696 -2.444 -0.440 -0.898 RESID 112 (S): -0.136 -0.273 -1.456 -0.723 0.409 -0.901 RESID 113 (G): 1.379 ----- -0.932 0.466 ----- 0.148 RESID 114 (E): 0.915 -0.103 -1.486 0.254 0.281 0.285 RESID 115 (Y): 2.506 -0.238 -3.336 1.003 0.326 0.652 RESID 116 (I): -0.655 0.142 -2.700 -1.960 1.006 0.118 RESID 117 (S): 3.435 -0.041 -0.969 -1.069 0.179 -0.654 RESID 118 (T): 1.428 -0.249 -2.737 0.157 -0.178 0.486 RESID 119 (L): -0.593 0.062 -1.267 -1.859 -0.204 -0.500 RESID 120 (M): 4.644 -0.415 -1.657 -0.224 0.487 -0.343 RESID 121 (K): 1.499 -0.236 -2.568 -0.765 -1.084 -0.443 DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 112 Average Difference: -0.351 +/- 2.483 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 125 Average Difference: 0.111 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.743 ppm Count: 108 Average Difference: 1.416 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 119 Average Difference: 0.145 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 0.809 ppm Count: 113 Average Difference: 0.113 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 112 Average Difference: 0.276 +/- 0.484 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 120.502 2.447 RESID 2 (D): HA 4.444 4.444 4.967 -0.523 RESID 2 (D): C 174.891 174.891 174.852 0.039 RESID 2 (D): CA 53.622 53.622 53.473 0.149 RESID 2 (D): CB 41.319 41.319 42.311 -0.992 RESID 2 (D): H 8.386 8.386 8.496 -0.110 RESID 3 (E): N 119.296 119.296 119.726 -0.430 RESID 3 (E): HA 3.864 3.864 4.509 -0.645 RESID 3 (E): C 175.006 175.006 175.757 -0.751 RESID 3 (E): CA 58.073 58.073 55.364 2.709 RESID 3 (E): CB 29.567 29.567 31.456 -1.889 RESID 3 (E): H 8.601 8.601 8.229 0.372 RESID 4 (Y): N 118.038 118.038 120.802 -2.764 RESID 4 (Y): HA 4.453 4.453 4.616 -0.163 RESID 4 (Y): C 174.761 174.761 175.696 -0.935 RESID 4 (Y): CA 57.574 57.574 59.345 -1.771 RESID 4 (Y): CB 38.995 38.995 38.671 0.324 RESID 4 (Y): H 8.049 8.049 8.607 -0.558 RESID 5 (S): N 118.519 118.519 117.971 0.548 RESID 5 (S): HA 4.444 4.444 4.622 -0.178 RESID 5 (S): C 171.907 171.907 172.543 -0.636 RESID 5 (S): CA 57.173 57.173 57.257 -0.083 RESID 5 (S): CB 62.104 62.104 62.363 -0.259 RESID 5 (S): H 7.759 7.759 8.219 -0.460 RESID 6 (P): HA 4.444 4.444 4.506 -0.062 RESID 6 (P): CA 63.597 63.597 62.594 1.003 RESID 6 (P): CB 32.048 32.048 32.561 -0.513 RESID 8 (R): HA 3.788 3.788 4.037 -0.249 RESID 8 (R): CA 59.500 59.500 59.414 0.086 RESID 8 (R): CB 29.581 29.581 28.867 0.714 RESID 9 (H): N 118.064 118.064 119.417 -1.353 RESID 9 (H): HA 4.282 4.282 4.369 -0.087 RESID 9 (H): C 176.264 176.264 177.922 -1.658 RESID 9 (H): CA 59.043 59.043 59.014 0.029 RESID 9 (H): CB 30.389 30.389 29.809 0.580 RESID 9 (H): H 7.291 7.291 8.001 -0.710 RESID 10 (D): N 122.089 122.089 120.833 1.256 RESID 10 (D): HA 4.583 4.583 4.824 -0.241 RESID 10 (D): C 177.261 177.261 179.225 -1.964 RESID 10 (D): CA 57.872 57.872 58.452 -0.580 RESID 10 (D): CB 40.569 40.569 41.070 -0.501 RESID 10 (D): H 8.221 8.221 8.327 -0.106 RESID 11 (V): N 119.318 119.318 120.952 -1.634 RESID 11 (V): HA 3.487 3.487 4.060 -0.573 RESID 11 (V): C 175.661 175.661 177.920 -2.259 RESID 11 (V): CA 66.879 66.879 67.183 -0.304 RESID 11 (V): CB 31.426 31.426 31.570 -0.144 RESID 11 (V): H 8.850 8.850 8.717 0.133 RESID 12 (A): N 121.749 121.749 122.217 -0.468 RESID 12 (A): HA 3.769 3.769 3.780 -0.011 RESID 12 (A): C 179.484 179.484 179.520 -0.036 RESID 12 (A): CA 55.268 55.268 55.527 -0.259 RESID 12 (A): CB 17.742 17.742 18.056 -0.314 RESID 12 (A): H 7.676 7.676 8.696 -1.020 RESID 13 (Q): N 119.544 119.544 118.374 1.170 RESID 13 (Q): HA 4.007 4.007 3.868 0.139 RESID 13 (Q): C 176.075 176.075 178.292 -2.217 RESID 13 (Q): CA 58.232 58.232 59.204 -0.972 RESID 13 (Q): CB 27.750 27.750 28.184 -0.434 RESID 13 (Q): H 8.151 8.151 8.724 -0.573 RESID 14 (L): N 121.127 121.127 121.267 -0.140 RESID 14 (L): HA 3.556 3.556 3.835 -0.279 RESID 14 (L): C 176.935 176.935 178.613 -1.678 RESID 14 (L): CA 57.724 57.724 57.605 0.119 RESID 14 (L): CB 41.687 41.687 40.991 0.696 RESID 14 (L): H 7.889 7.889 8.559 -0.670 RESID 15 (K): N 120.458 120.458 118.945 1.513 RESID 15 (K): HA 2.662 2.662 3.165 -0.503 RESID 15 (K): C 176.022 176.022 178.894 -2.872 RESID 15 (K): CA 60.038 60.038 59.693 0.345 RESID 15 (K): CB 32.211 32.211 31.852 0.359 RESID 15 (K): H 8.174 8.174 7.813 0.361 RESID 16 (F): N 119.257 119.257 122.025 -2.768 RESID 16 (F): HA 4.187 4.187 4.354 -0.167 RESID 16 (F): C 177.917 177.917 178.083 -0.166 RESID 16 (F): CA 60.330 60.330 60.678 -0.348 RESID 16 (F): CB 38.494 38.494 38.804 -0.310 RESID 16 (F): H 7.855 7.855 8.945 -1.090 RESID 17 (L): N 121.489 121.489 119.676 1.813 RESID 17 (L): HA 3.598 3.598 3.732 -0.134 RESID 17 (L): C 177.988 177.988 179.142 -1.154 RESID 17 (L): CA 57.962 57.962 58.526 -0.564 RESID 17 (L): CB 41.698 41.698 40.163 1.535 RESID 17 (L): H 8.560 8.560 8.917 -0.357 RESID 18 (C): N 116.216 116.216 118.813 -2.597 RESID 18 (C): HA 4.235 4.235 4.232 0.003 RESID 18 (C): C 176.987 176.987 177.308 -0.321 RESID 18 (C): CA 65.574 65.574 63.162 2.412 RESID 18 (C): CB 27.304 27.304 25.899 1.405 RESID 18 (C): H 8.194 8.194 8.343 -0.149 RESID 19 (E): N 123.947 123.947 121.031 2.916 RESID 19 (E): HA 3.885 3.885 4.094 -0.209 RESID 19 (E): C 176.436 176.436 179.253 -2.817 RESID 19 (E): CA 59.886 59.886 59.973 -0.087 RESID 19 (E): CB 29.281 29.281 29.254 0.027 RESID 19 (E): H 8.842 8.842 9.161 -0.319 RESID 20 (S): N 116.500 116.500 116.263 0.237 RESID 20 (S): HA 4.056 4.056 3.962 0.094 RESID 20 (S): C 174.835 174.835 176.527 -1.692 RESID 20 (S): CA 61.729 61.729 61.690 0.039 RESID 20 (S): CB 62.360 62.360 63.070 -0.710 RESID 20 (S): H 8.198 8.198 8.533 -0.335 RESID 21 (L): N 121.186 121.186 123.739 -2.553 RESID 21 (L): HA 3.911 3.911 4.004 -0.093 RESID 21 (L): C 175.905 175.905 178.337 -2.432 RESID 21 (L): CA 57.953 57.953 58.568 -0.615 RESID 21 (L): CB 41.609 41.609 42.075 -0.466 RESID 21 (L): H 7.970 7.970 8.610 -0.640 RESID 22 (Y): N 119.690 119.690 120.799 -1.109 RESID 22 (Y): HA 4.318 4.318 4.330 -0.012 RESID 22 (Y): C 175.453 175.453 178.040 -2.587 RESID 22 (Y): CA 62.240 62.240 59.370 2.870 RESID 22 (Y): CB 37.143 37.143 37.735 -0.592 RESID 22 (Y): H 7.473 7.473 9.307 -1.834 RESID 23 (D): N 118.291 118.291 118.699 -0.408 RESID 23 (D): HA 4.047 4.047 4.258 -0.211 RESID 23 (D): C 178.796 178.796 178.583 0.213 RESID 23 (D): CA 57.284 57.284 57.614 -0.330 RESID 23 (D): CB 39.883 39.883 40.885 -1.002 RESID 23 (D): H 8.249 8.249 8.038 0.211 RESID 24 (E): N 120.605 120.605 119.553 1.052 RESID 24 (E): HA 3.931 3.931 3.923 0.008 RESID 24 (E): C 178.457 178.457 179.268 -0.811 RESID 24 (E): CA 58.561 58.561 59.395 -0.834 RESID 24 (E): CB 28.922 28.922 29.250 -0.328 RESID 24 (E): H 8.347 8.347 8.854 -0.507 RESID 25 (G): N 111.777 111.777 108.883 2.894 RESID 25 (G): C 173.906 173.906 176.565 -2.659 RESID 25 (G): CA 47.468 47.468 47.561 -0.093 RESID 25 (G): H 8.701 8.701 9.125 -0.424 RESID 26 (I): N 122.263 122.263 123.405 -1.142 RESID 26 (I): HA 3.757 3.757 3.839 -0.082 RESID 26 (I): C 178.116 178.116 178.327 -0.211 RESID 26 (I): CA 62.231 62.231 63.563 -1.333 RESID 26 (I): CB 35.688 35.688 36.898 -1.210 RESID 26 (I): H 8.717 8.717 8.180 0.537 RESID 27 (A): N 122.092 122.092 122.110 -0.018 RESID 27 (A): HA 3.960 3.960 4.017 -0.057 RESID 27 (A): C 178.428 178.428 179.428 -1.000 RESID 27 (A): CA 54.493 54.493 54.895 -0.402 RESID 27 (A): CB 18.050 18.050 18.542 -0.492 RESID 27 (A): H 7.672 7.672 8.503 -0.831 RESID 28 (T): N 115.031 115.031 114.192 0.839 RESID 28 (T): HA 3.734 3.734 4.076 -0.342 RESID 28 (T): C 174.403 174.403 176.915 -2.512 RESID 28 (T): CA 65.750 65.750 65.174 0.576 RESID 28 (T): CB 68.530 68.530 69.041 -0.511 RESID 28 (T): H 7.554 7.554 7.853 -0.299 RESID 29 (L): N 121.356 121.356 120.438 0.918 RESID 29 (L): HA 3.810 3.810 3.988 -0.178 RESID 29 (L): C 176.694 176.694 177.548 -0.854 RESID 29 (L): CA 56.494 56.494 56.961 -0.467 RESID 29 (L): CB 42.179 42.179 42.033 0.146 RESID 29 (L): H 7.580 7.580 8.419 -0.839 RESID 30 (G): CA 44.903 44.903 45.344 -0.441 RESID 31 (D): N 119.983 119.983 122.813 -2.830 RESID 31 (D): HA 4.563 4.563 4.869 -0.306 RESID 31 (D): C 175.609 175.609 176.366 -0.757 RESID 31 (D): CA 53.883 53.883 53.527 0.356 RESID 31 (D): CB 41.558 41.558 41.730 -0.173 RESID 31 (D): H 8.017 8.017 8.504 -0.487 RESID 32 (S): N 118.027 118.027 119.760 -1.733 RESID 32 (S): HA 4.191 4.191 4.722 -0.531 RESID 32 (S): C 178.747 178.747 175.720 3.027 RESID 32 (S): CA 59.247 59.247 58.243 1.004 RESID 32 (S): CB 63.224 63.224 63.647 -0.423 RESID 32 (S): H 8.284 8.284 8.774 -0.490 RESID 33 (H): HA 4.345 4.345 4.234 0.111 RESID 33 (H): CA 57.029 57.029 59.199 -2.170 RESID 33 (H): CB 29.559 29.559 30.059 -0.500 RESID 34 (H): N 117.885 117.885 116.449 1.436 RESID 34 (H): HA 4.484 4.484 4.492 -0.008 RESID 34 (H): CA 55.947 55.947 56.476 -0.529 RESID 34 (H): CB 29.767 29.767 30.242 -0.475 RESID 34 (H): H 7.896 7.896 8.534 -0.638 RESID 35 (G): N 108.681 108.681 108.426 0.255 RESID 35 (G): C 172.466 172.466 174.396 -1.930 RESID 35 (G): CA 45.299 45.299 45.577 -0.278 RESID 35 (G): H 7.864 7.864 7.508 0.356 RESID 36 (W): N 120.973 120.973 118.705 2.268 RESID 36 (W): HA 4.494 4.494 4.485 0.009 RESID 36 (W): C 174.594 174.594 176.563 -1.969 RESID 36 (W): CA 57.866 57.866 57.126 0.740 RESID 36 (W): CB 29.587 29.587 29.902 -0.315 RESID 36 (W): H 7.809 7.809 7.735 0.074 RESID 37 (V): N 122.778 122.778 115.919 6.859 RESID 37 (V): HA 3.787 3.787 4.120 -0.333 RESID 37 (V): C 173.396 173.396 174.773 -1.377 RESID 37 (V): CA 61.284 61.284 62.064 -0.780 RESID 37 (V): CB 33.534 33.534 33.123 0.411 RESID 37 (V): H 7.712 7.712 8.448 -0.736 RESID 38 (N): N 121.869 121.869 119.601 2.268 RESID 38 (N): HA 4.235 4.235 4.836 -0.601 RESID 38 (N): C 172.186 172.186 174.174 -1.988 RESID 38 (N): CA 54.070 54.070 52.355 1.715 RESID 38 (N): CB 40.629 40.629 41.207 -0.578 RESID 38 (N): H 7.768 7.768 8.721 -0.953 RESID 39 (D): N 123.332 123.332 122.214 1.118 RESID 39 (D): HA 4.859 4.859 4.922 -0.063 RESID 39 (D): C 173.301 173.301 175.093 -1.792 RESID 39 (D): CA 49.860 49.860 50.960 -1.100 RESID 39 (D): CB 41.708 41.708 41.619 0.089 RESID 39 (D): H 8.300 8.300 8.607 -0.307 RESID 40 (P): HA 4.156 4.156 4.443 -0.287 RESID 40 (P): CA 63.934 63.934 64.140 -0.206 RESID 40 (P): CB 32.892 32.892 32.837 0.056 RESID 41 (T): N 107.824 107.824 108.333 -0.509 RESID 41 (T): HA 4.191 4.191 4.177 0.014 RESID 41 (T): C 173.405 173.405 175.222 -1.817 RESID 41 (T): CA 61.283 61.283 62.621 -1.338 RESID 41 (T): CB 69.351 69.351 68.925 0.426 RESID 41 (T): H 7.923 7.923 7.790 0.133 RESID 42 (S): N 118.745 118.745 118.299 0.446 RESID 42 (S): HA 4.187 4.187 4.205 -0.018 RESID 42 (S): C 172.750 172.750 175.857 -3.107 RESID 42 (S): CA 58.320 58.320 58.119 0.201 RESID 42 (S): CB 64.569 64.569 64.782 -0.213 RESID 42 (S): H 7.705 7.705 7.860 -0.155 RESID 43 (A): N 124.591 124.591 128.978 -4.387 RESID 43 (A): HA 3.960 3.960 3.974 -0.014 RESID 43 (A): C 178.795 178.795 179.135 -0.340 RESID 43 (A): CA 55.136 55.136 55.191 -0.055 RESID 43 (A): CB 18.144 18.144 18.151 -0.007 RESID 43 (A): H 8.540 8.540 8.790 -0.250 RESID 44 (V): N 115.734 115.734 115.709 0.025 RESID 44 (V): HA 3.719 3.719 3.429 0.290 RESID 44 (V): C 176.057 176.057 177.869 -1.812 RESID 44 (V): CA 64.702 64.702 65.499 -0.797 RESID 44 (V): CB 31.735 31.735 30.738 0.997 RESID 44 (V): H 7.836 7.836 8.016 -0.180 RESID 45 (N): N 123.038 123.038 118.235 4.803 RESID 45 (N): HA 4.044 4.044 3.986 0.058 RESID 45 (N): C 176.022 176.022 177.758 -1.736 RESID 45 (N): CA 56.835 56.835 56.095 0.740 RESID 45 (N): CB 37.721 37.721 38.393 -0.672 RESID 45 (N): H 7.709 7.709 7.394 0.315 RESID 46 (L): N 122.005 122.005 120.381 1.624 RESID 46 (L): HA 3.926 3.926 3.782 0.144 RESID 46 (L): C 178.192 178.192 178.879 -0.687 RESID 46 (L): CA 58.043 58.043 58.182 -0.139 RESID 46 (L): CB 40.830 40.830 41.318 -0.488 RESID 46 (L): H 8.239 8.239 7.744 0.495 RESID 47 (Q): N 119.394 119.394 118.174 1.220 RESID 47 (Q): HA 3.971 3.971 3.866 0.105 RESID 47 (Q): C 177.762 177.762 178.808 -1.046 RESID 47 (Q): CA 58.691 58.691 59.135 -0.443 RESID 47 (Q): CB 28.127 28.127 28.483 -0.356 RESID 47 (Q): H 7.825 7.825 8.521 -0.696 RESID 48 (L): N 122.808 122.808 119.205 3.603 RESID 48 (L): HA 3.743 3.743 3.794 -0.051 RESID 48 (L): C 177.366 177.366 178.650 -1.284 RESID 48 (L): CA 58.274 58.274 58.781 -0.507 RESID 48 (L): CB 41.459 41.459 40.948 0.511 RESID 48 (L): H 7.625 7.625 8.546 -0.921 RESID 49 (N): N 117.784 117.784 117.733 0.051 RESID 49 (N): HA 4.286 4.286 4.320 -0.034 RESID 49 (N): C 176.893 176.893 176.948 -0.055 RESID 49 (N): CA 56.136 56.136 56.636 -0.500 RESID 49 (N): CB 37.610 37.610 38.068 -0.458 RESID 49 (N): H 7.797 7.797 8.096 -0.299 RESID 50 (D): N 120.887 120.887 121.104 -0.217 RESID 50 (D): HA 4.304 4.304 4.399 -0.095 RESID 50 (D): C 177.452 177.452 178.522 -1.070 RESID 50 (D): CA 57.387 57.387 57.456 -0.069 RESID 50 (D): CB 40.590 40.590 40.987 -0.397 RESID 50 (D): H 7.868 7.868 8.120 -0.252 RESID 51 (L): N 123.117 123.117 121.024 2.093 RESID 51 (L): HA 4.158 4.158 3.797 0.361 RESID 51 (L): C 177.345 177.345 179.109 -1.764 RESID 51 (L): CA 57.964 57.964 59.308 -1.344 RESID 51 (L): CB 41.001 41.001 42.006 -1.005 RESID 51 (L): H 7.627 7.627 8.520 -0.893 RESID 52 (I): N 120.007 120.007 118.464 1.543 RESID 52 (I): HA 3.367 3.367 3.518 -0.151 RESID 52 (I): C 176.246 176.246 178.225 -1.979 RESID 52 (I): CA 67.020 67.020 65.834 1.186 RESID 52 (I): CB 38.182 38.182 37.518 0.664 RESID 52 (I): H 8.309 8.309 8.768 -0.459 RESID 53 (E): N 117.619 117.619 119.226 -1.607 RESID 53 (E): HA 3.931 3.931 3.993 -0.062 RESID 53 (E): C 178.193 178.193 178.952 -0.759 RESID 53 (E): CA 59.453 59.453 59.801 -0.348 RESID 53 (E): CB 29.348 29.348 29.605 -0.257 RESID 53 (E): H 7.965 7.965 8.022 -0.057 RESID 54 (H): N 120.335 120.335 121.122 -0.787 RESID 54 (H): HA 4.312 4.312 4.403 -0.091 RESID 54 (H): C 177.331 177.331 178.274 -0.943 RESID 54 (H): CA 59.562 59.562 59.394 0.168 RESID 54 (H): CB 30.197 30.197 29.748 0.449 RESID 54 (H): H 8.117 8.117 8.861 -0.744 RESID 55 (I): N 120.694 120.694 119.250 1.444 RESID 55 (I): HA 3.439 3.439 3.786 -0.347 RESID 55 (I): C 176.281 176.281 177.738 -1.457 RESID 55 (I): CA 65.951 65.951 65.120 0.831 RESID 55 (I): CB 37.029 37.029 37.561 -0.532 RESID 55 (I): H 8.655 8.655 8.876 -0.221 RESID 56 (A): N 123.896 123.896 124.177 -0.281 RESID 56 (A): HA 3.761 3.761 3.923 -0.162 RESID 56 (A): C 179.581 179.581 179.421 0.160 RESID 56 (A): CA 55.612 55.612 55.704 -0.092 RESID 56 (A): CB 17.649 17.649 18.176 -0.527 RESID 56 (A): H 9.063 9.063 8.689 0.374 RESID 57 (S): N 114.014 114.014 115.367 -1.353 RESID 57 (S): HA 4.165 4.165 4.216 -0.051 RESID 57 (S): C 175.540 175.540 176.602 -1.062 RESID 57 (S): CA 61.491 61.491 61.386 0.105 RESID 57 (S): CB 62.640 62.640 62.656 -0.016 RESID 57 (S): H 7.918 7.918 8.907 -0.989 RESID 58 (F): N 125.013 125.013 124.201 0.812 RESID 58 (F): HA 4.018 4.018 4.383 -0.365 RESID 58 (F): C 177.343 177.343 177.231 0.112 RESID 58 (F): CA 61.676 61.676 61.680 -0.004 RESID 58 (F): CB 39.184 39.184 39.328 -0.144 RESID 58 (F): H 8.024 8.024 8.132 -0.108 RESID 59 (V): N 120.373 120.373 120.736 -0.363 RESID 59 (V): HA 3.657 3.657 3.442 0.215 RESID 59 (V): C 175.403 175.403 177.999 -2.596 RESID 59 (V): CA 66.102 66.102 67.469 -1.367 RESID 59 (V): CB 31.438 31.438 31.632 -0.194 RESID 59 (V): H 9.263 9.263 9.077 0.186 RESID 60 (M): N 120.360 120.360 119.424 0.936 RESID 60 (M): HA 4.002 4.002 3.886 0.116 RESID 60 (M): C 177.417 177.417 178.422 -1.005 RESID 60 (M): CA 59.396 59.396 60.120 -0.724 RESID 60 (M): CB 31.986 31.986 32.574 -0.588 RESID 60 (M): H 7.826 7.826 8.804 -0.978 RESID 61 (S): N 113.289 113.289 115.555 -2.266 RESID 61 (S): HA 4.035 4.035 4.041 -0.006 RESID 61 (S): CA 61.619 61.619 61.423 0.196 RESID 61 (S): CB 62.600 62.600 62.987 -0.387 RESID 61 (S): H 7.230 7.230 8.045 -0.815 RESID 62 (F): N 126.395 126.395 122.803 3.592 RESID 62 (F): HA 3.641 3.641 3.910 -0.269 RESID 62 (F): CA 61.944 61.944 61.485 0.459 RESID 62 (F): CB 40.462 40.462 39.008 1.454 RESID 62 (F): H 8.681 8.681 8.630 0.051 RESID 63 (K): N 116.676 116.676 117.753 -1.077 RESID 63 (K): HA 4.032 4.032 4.062 -0.030 RESID 63 (K): C 177.262 177.262 178.094 -0.832 RESID 63 (K): CA 58.688 58.688 58.646 0.042 RESID 63 (K): CB 32.849 32.849 31.824 1.025 RESID 63 (K): H 8.585 8.585 8.602 -0.017 RESID 64 (I): N 117.020 117.020 118.280 -1.260 RESID 64 (I): HA 3.523 3.523 3.896 -0.373 RESID 64 (I): C 176.151 176.151 177.705 -1.554 RESID 64 (I): CA 62.993 62.993 62.786 0.207 RESID 64 (I): CB 38.177 38.177 37.047 1.130 RESID 64 (I): H 6.751 6.751 7.890 -1.139 RESID 65 (K): N 120.165 120.165 117.994 2.171 RESID 65 (K): HA 3.439 3.439 4.163 -0.724 RESID 65 (K): C 175.133 175.133 176.306 -1.173 RESID 65 (K): CA 58.955 58.955 58.417 0.538 RESID 65 (K): CB 32.957 32.957 33.935 -0.979 RESID 65 (K): H 7.058 7.058 7.629 -0.571 RESID 66 (Y): N 115.421 115.421 118.463 -3.042 RESID 66 (Y): HA 4.888 4.888 4.700 0.188 RESID 66 (Y): C 173.061 173.061 173.165 -0.104 RESID 66 (Y): CA 54.529 54.529 55.435 -0.907 RESID 66 (Y): CB 36.669 36.669 40.393 -3.724 RESID 66 (Y): H 7.784 7.784 8.178 -0.394 RESID 67 (P): HA 4.357 4.357 4.497 -0.140 RESID 67 (P): CA 64.510 64.510 63.696 0.814 RESID 67 (P): CB 31.905 31.905 32.194 -0.289 RESID 68 (D): N 117.110 117.110 117.604 -0.494 RESID 68 (D): HA 4.727 4.727 4.230 0.497 RESID 68 (D): C 175.024 175.024 176.402 -1.378 RESID 68 (D): CA 54.743 54.743 55.405 -0.662 RESID 68 (D): CB 40.494 40.494 39.886 0.608 RESID 68 (D): H 8.548 8.548 7.762 0.786 RESID 69 (D): N 122.994 122.994 116.869 6.125 RESID 69 (D): HA 4.991 4.991 4.686 0.305 RESID 69 (D): C 174.782 174.782 177.511 -2.729 RESID 69 (D): CA 54.315 54.315 53.718 0.597 RESID 69 (D): CB 40.163 40.163 40.669 -0.506 RESID 69 (D): H 7.545 7.545 7.463 0.082 RESID 70 (G): N 107.712 107.712 109.526 -1.814 RESID 70 (G): C 173.987 173.987 175.450 -1.463 RESID 70 (G): CA 47.332 47.332 47.729 -0.397 RESID 70 (G): H 7.879 7.879 7.844 0.035 RESID 71 (D): N 119.785 119.785 121.289 -1.504 RESID 71 (D): HA 4.195 4.195 4.315 -0.120 RESID 71 (D): C 177.114 177.114 178.180 -1.066 RESID 71 (D): CA 57.052 57.052 57.277 -0.225 RESID 71 (D): CB 39.345 39.345 40.392 -1.047 RESID 71 (D): H 8.447 8.447 8.139 0.308 RESID 72 (L): N 119.776 119.776 120.923 -1.147 RESID 72 (L): HA 3.867 3.867 3.959 -0.092 RESID 72 (L): C 176.531 176.531 178.112 -1.581 RESID 72 (L): CA 57.452 57.452 58.101 -0.649 RESID 72 (L): CB 41.735 41.735 42.079 -0.344 RESID 72 (L): H 7.562 7.562 8.082 -0.520 RESID 73 (S): N 113.964 113.964 116.106 -2.142 RESID 73 (S): HA 3.605 3.605 3.990 -0.385 RESID 73 (S): C 174.610 174.610 176.479 -1.869 RESID 73 (S): CA 62.161 62.161 63.239 -1.077 RESID 73 (S): CB 62.158 62.158 63.022 -0.864 RESID 73 (S): H 8.050 8.050 8.411 -0.361 RESID 74 (E): N 119.742 119.742 122.617 -2.875 RESID 74 (E): HA 4.071 4.071 4.173 -0.102 RESID 74 (E): C 178.089 178.089 178.625 -0.536 RESID 74 (E): CA 59.102 59.102 59.747 -0.645 RESID 74 (E): CB 29.213 29.213 29.562 -0.349 RESID 74 (E): H 8.623 8.623 8.425 0.198 RESID 75 (L): N 122.325 122.325 120.181 2.144 RESID 75 (L): HA 4.243 4.243 3.993 0.250 RESID 75 (L): C 177.962 177.962 179.068 -1.106 RESID 75 (L): CA 57.380 57.380 57.815 -0.435 RESID 75 (L): CB 41.404 41.404 40.998 0.406 RESID 75 (L): H 7.255 7.255 7.858 -0.603 RESID 76 (V): N 119.514 119.514 120.322 -0.808 RESID 76 (V): HA 3.587 3.587 3.638 -0.051 RESID 76 (V): C 176.909 176.909 178.436 -1.527 RESID 76 (V): CA 67.260 67.260 67.253 0.007 RESID 76 (V): CB 30.943 30.943 31.374 -0.431 RESID 76 (V): H 8.235 8.235 8.797 -0.562 RESID 77 (E): N 118.692 118.692 120.208 -1.516 RESID 77 (E): HA 3.739 3.739 3.850 -0.111 RESID 77 (E): C 177.692 177.692 179.206 -1.514 RESID 77 (E): CA 61.007 61.007 60.277 0.730 RESID 77 (E): CB 29.157 29.157 29.209 -0.052 RESID 77 (E): H 8.204 8.204 8.972 -0.768 RESID 78 (E): N 121.945 121.945 120.016 1.929 RESID 78 (E): HA 4.028 4.028 4.022 0.006 RESID 78 (E): C 176.559 176.559 178.954 -2.395 RESID 78 (E): CA 59.574 59.574 59.733 -0.159 RESID 78 (E): CB 29.885 29.885 29.656 0.229 RESID 78 (E): H 8.058 8.058 8.688 -0.630 RESID 79 (Y): N 119.945 119.945 121.661 -1.716 RESID 79 (Y): HA 4.400 4.400 4.254 0.146 RESID 79 (Y): C 178.365 178.365 178.511 -0.146 RESID 79 (Y): CA 60.101 60.101 60.253 -0.152 RESID 79 (Y): CB 38.638 38.638 38.175 0.464 RESID 79 (Y): H 8.347 8.347 8.706 -0.359 RESID 80 (L): N 123.586 123.586 118.970 4.616 RESID 80 (L): HA 3.649 3.649 3.811 -0.162 RESID 80 (L): C 177.594 177.594 179.212 -1.618 RESID 80 (L): CA 58.679 58.679 58.309 0.370 RESID 80 (L): CB 40.642 40.642 41.070 -0.428 RESID 80 (L): H 9.113 9.113 8.951 0.162 RESID 81 (D): N 121.522 121.522 119.391 2.131 RESID 81 (D): HA 4.406 4.406 4.294 0.112 RESID 81 (D): C 178.021 178.021 178.413 -0.392 RESID 81 (D): CA 57.689 57.689 58.086 -0.397 RESID 81 (D): CB 40.642 40.642 40.753 -0.111 RESID 81 (D): H 8.228 8.228 8.559 -0.331 RESID 82 (D): N 120.931 120.931 119.912 1.019 RESID 82 (D): HA 4.422 4.422 4.399 0.023 RESID 82 (D): C 178.342 178.342 178.940 -0.598 RESID 82 (D): CA 57.907 57.907 58.010 -0.103 RESID 82 (D): CB 40.833 40.833 40.772 0.061 RESID 82 (D): H 9.139 9.139 8.737 0.402 RESID 83 (T): N 118.686 118.686 117.707 0.979 RESID 83 (T): HA 3.415 3.415 3.560 -0.145 RESID 83 (T): C 173.663 173.663 176.421 -2.758 RESID 83 (T): CA 67.258 67.258 66.827 0.431 RESID 83 (T): CB 68.017 68.017 69.027 -1.010 RESID 83 (T): H 8.394 8.394 8.841 -0.447 RESID 84 (Y): N 122.004 122.004 122.653 -0.649 RESID 84 (Y): HA 3.743 3.743 4.044 -0.301 RESID 84 (Y): C 177.983 177.983 177.592 0.391 RESID 84 (Y): CA 62.107 62.107 61.657 0.450 RESID 84 (Y): CB 38.451 38.451 38.250 0.201 RESID 84 (Y): H 8.561 8.561 8.838 -0.277 RESID 85 (T): N 116.249 116.249 116.103 0.146 RESID 85 (T): HA 3.409 3.409 3.679 -0.270 RESID 85 (T): C 174.628 174.628 176.634 -2.006 RESID 85 (T): CA 66.483 66.483 66.366 0.117 RESID 85 (T): CB 68.604 68.604 68.687 -0.083 RESID 85 (T): H 8.749 8.749 8.772 -0.023 RESID 86 (L): N 121.835 121.835 123.128 -1.293 RESID 86 (L): HA 3.555 3.555 3.770 -0.215 RESID 86 (L): C 176.057 176.057 179.407 -3.350 RESID 86 (L): CA 58.006 58.006 57.557 0.449 RESID 86 (L): CB 41.773 41.773 40.658 1.115 RESID 86 (L): H 7.257 7.257 8.506 -1.249 RESID 87 (F): N 111.264 111.264 114.962 -3.698 RESID 87 (F): HA 3.977 3.977 4.169 -0.192 RESID 87 (F): C 174.687 174.687 177.270 -2.583 RESID 87 (F): CA 60.740 60.740 60.371 0.369 RESID 87 (F): CB 38.431 38.431 37.860 0.571 RESID 87 (F): H 7.168 7.168 7.930 -0.762 RESID 88 (S): N 112.848 112.848 112.826 0.022 RESID 88 (S): HA 4.207 4.207 4.153 0.054 RESID 88 (S): C 172.760 172.760 173.800 -1.040 RESID 88 (S): CA 58.725 58.725 59.144 -0.419 RESID 88 (S): CB 63.342 63.342 63.389 -0.047 RESID 88 (S): H 7.290 7.290 7.408 -0.118 RESID 89 (S): N 116.554 116.554 118.335 -1.781 RESID 89 (S): HA 4.347 4.347 4.233 0.114 RESID 89 (S): C 172.251 172.251 173.955 -1.704 RESID 89 (S): CA 57.597 57.597 58.190 -0.593 RESID 89 (S): CB 64.426 64.426 63.079 1.347 RESID 89 (S): H 7.064 7.064 7.539 -0.475 RESID 90 (Y): N 122.348 122.348 124.239 -1.891 RESID 90 (Y): HA 4.343 4.343 4.216 0.127 RESID 90 (Y): C 175.043 175.043 177.043 -2.000 RESID 90 (Y): CA 58.972 58.972 61.005 -2.033 RESID 90 (Y): CB 37.626 37.626 38.505 -0.879 RESID 90 (Y): H 8.446 8.446 7.304 1.142 RESID 91 (G): N 111.349 111.349 103.772 7.577 RESID 91 (G): C 170.874 170.874 173.621 -2.747 RESID 91 (G): CA 44.734 44.734 43.443 1.291 RESID 91 (G): H 7.820 7.820 7.847 -0.027 RESID 92 (I): N 121.703 121.703 123.872 -2.169 RESID 92 (I): HA 3.878 3.878 3.822 0.056 RESID 92 (I): C 173.956 173.956 175.597 -1.641 RESID 92 (I): CA 60.127 60.127 60.699 -0.572 RESID 92 (I): CB 38.442 38.442 37.093 1.349 RESID 92 (I): H 8.032 8.032 8.151 -0.119 RESID 93 (N): N 125.791 125.791 126.531 -0.740 RESID 93 (N): HA 4.914 4.914 4.958 -0.044 RESID 93 (N): C 173.468 173.468 175.590 -2.122 RESID 93 (N): CA 51.442 51.442 52.109 -0.667 RESID 93 (N): CB 40.147 40.147 41.074 -0.927 RESID 93 (N): H 8.423 8.423 8.138 0.285 RESID 94 (D): N 122.019 122.019 124.985 -2.966 RESID 94 (D): HA 4.491 4.491 4.421 0.070 RESID 94 (D): CA 59.118 59.118 58.433 0.685 RESID 94 (D): CB 39.288 39.288 38.694 0.594 RESID 94 (D): H 8.710 8.710 9.046 -0.336 RESID 95 (P): HA 4.154 4.154 4.250 -0.096 RESID 95 (P): CA 66.554 66.554 65.886 0.668 RESID 95 (P): CB 30.749 30.749 30.988 -0.239 RESID 96 (E): N 117.965 117.965 118.325 -0.360 RESID 96 (E): HA 3.861 3.861 4.040 -0.179 RESID 96 (E): C 177.730 177.730 179.159 -1.429 RESID 96 (E): CA 59.882 59.882 59.172 0.710 RESID 96 (E): CB 28.838 28.838 28.694 0.144 RESID 96 (E): H 7.954 7.954 8.599 -0.645 RESID 97 (L): N 124.427 124.427 122.266 2.161 RESID 97 (L): HA 4.109 4.109 3.964 0.145 RESID 97 (L): C 177.211 177.211 178.946 -1.735 RESID 97 (L): CA 58.051 58.051 58.191 -0.140 RESID 97 (L): CB 41.771 41.771 41.803 -0.032 RESID 97 (L): H 7.825 7.825 8.262 -0.437 RESID 98 (Q): N 117.195 117.195 118.390 -1.195 RESID 98 (Q): HA 3.990 3.990 4.038 -0.048 RESID 98 (Q): C 177.762 177.762 178.871 -1.109 RESID 98 (Q): CA 58.623 58.623 58.491 0.132 RESID 98 (Q): CB 28.001 28.001 27.692 0.309 RESID 98 (Q): H 8.481 8.481 8.879 -0.398 RESID 99 (R): N 119.687 119.687 120.739 -1.052 RESID 99 (R): HA 3.922 3.922 4.065 -0.143 RESID 99 (R): C 176.055 176.055 178.508 -2.453 RESID 99 (R): CA 59.613 59.613 59.178 0.435 RESID 99 (R): CB 30.322 30.322 29.844 0.478 RESID 99 (R): H 7.836 7.836 8.387 -0.551 RESID 100 (W): N 119.762 119.762 121.398 -1.636 RESID 100 (W): HA 4.229 4.229 4.491 -0.262 RESID 100 (W): C 176.004 176.004 178.669 -2.665 RESID 100 (W): CA 62.005 62.005 61.577 0.428 RESID 100 (W): CB 28.948 28.948 29.119 -0.171 RESID 100 (W): H 7.731 7.731 8.675 -0.944 RESID 101 (Q): N 115.464 115.464 116.744 -1.280 RESID 101 (Q): HA 3.485 3.485 3.817 -0.332 RESID 101 (Q): C 177.498 177.498 178.829 -1.331 RESID 101 (Q): CA 59.164 59.164 59.629 -0.465 RESID 101 (Q): CB 28.082 28.082 28.115 -0.033 RESID 101 (Q): H 8.277 8.277 8.845 -0.568 RESID 102 (K): N 119.856 119.856 120.030 -0.174 RESID 102 (K): HA 3.912 3.912 4.018 -0.106 RESID 102 (K): C 178.364 178.364 179.042 -0.678 RESID 102 (K): CA 59.179 59.179 59.662 -0.483 RESID 102 (K): CB 31.825 31.825 32.289 -0.464 RESID 102 (K): H 8.047 8.047 8.496 -0.449 RESID 103 (T): N 121.217 121.217 116.514 4.703 RESID 103 (T): HA 3.658 3.658 3.812 -0.154 RESID 103 (T): C 174.266 174.266 176.142 -1.876 RESID 103 (T): CA 66.206 66.206 66.648 -0.442 RESID 103 (T): CB 67.515 67.515 68.302 -0.787 RESID 103 (T): H 8.816 8.816 8.360 0.456 RESID 104 (K): N 122.265 122.265 120.747 1.518 RESID 104 (K): HA 3.051 3.051 2.821 0.230 RESID 104 (K): C 176.952 176.952 178.547 -1.595 RESID 104 (K): CA 60.520 60.520 58.818 1.702 RESID 104 (K): CB 30.340 30.340 30.951 -0.611 RESID 104 (K): H 8.258 8.258 8.092 0.166 RESID 105 (E): N 118.912 118.912 119.493 -0.581 RESID 105 (E): HA 3.598 3.598 4.002 -0.404 RESID 105 (E): C 178.038 178.038 178.988 -0.950 RESID 105 (E): CA 59.518 59.518 59.303 0.215 RESID 105 (E): CB 29.032 29.032 29.145 -0.113 RESID 105 (E): H 7.963 7.963 7.375 0.588 RESID 106 (R): N 120.201 120.201 119.420 0.781 RESID 106 (R): HA 3.696 3.696 3.813 -0.117 RESID 106 (R): C 177.744 177.744 178.699 -0.955 RESID 106 (R): CA 59.994 59.994 59.828 0.166 RESID 106 (R): CB 30.788 30.788 30.006 0.782 RESID 106 (R): H 7.940 7.940 8.590 -0.650 RESID 107 (L): N 120.982 120.982 119.844 1.138 RESID 107 (L): HA 3.745 3.745 3.838 -0.093 RESID 107 (L): C 176.173 176.173 178.551 -2.378 RESID 107 (L): CA 57.437 57.437 56.973 0.464 RESID 107 (L): CB 40.869 40.869 40.571 0.298 RESID 107 (L): H 8.242 8.242 8.111 0.131 RESID 108 (F): N 117.793 117.793 118.009 -0.216 RESID 108 (F): HA 4.002 4.002 4.420 -0.418 RESID 108 (F): C 177.654 177.654 178.055 -0.401 RESID 108 (F): CA 61.189 61.189 61.425 -0.236 RESID 108 (F): CB 36.785 36.785 38.291 -1.506 RESID 108 (F): H 8.772 8.772 7.699 1.073 RESID 109 (R): N 121.726 121.726 117.021 4.705 RESID 109 (R): HA 4.006 4.006 4.179 -0.173 RESID 109 (R): C 177.785 177.785 178.225 -0.440 RESID 109 (R): CA 59.342 59.342 57.910 1.432 RESID 109 (R): CB 29.798 29.798 30.150 -0.352 RESID 109 (R): H 7.865 7.865 8.361 -0.496 RESID 110 (L): N 121.486 121.486 119.108 2.378 RESID 110 (L): HA 4.094 4.094 4.167 -0.073 RESID 110 (L): C 178.537 178.537 178.413 0.124 RESID 110 (L): CA 57.841 57.841 57.349 0.492 RESID 110 (L): CB 40.821 40.821 41.750 -0.929 RESID 110 (L): H 7.338 7.338 7.816 -0.478 RESID 111 (F): N 115.883 115.883 119.730 -3.847 RESID 111 (F): HA 4.316 4.316 4.269 0.047 RESID 111 (F): C 175.369 175.369 177.975 -2.606 RESID 111 (F): CA 59.079 59.079 60.815 -1.736 RESID 111 (F): CB 38.511 38.511 37.793 0.718 RESID 111 (F): H 7.584 7.584 8.893 -1.309 RESID 112 (S): N 111.693 111.693 114.181 -2.488 RESID 112 (S): HA 4.329 4.329 4.415 -0.086 RESID 112 (S): C 173.353 173.353 175.413 -2.060 RESID 112 (S): CA 59.050 59.050 60.503 -1.453 RESID 112 (S): CB 63.841 63.841 63.684 0.157 RESID 112 (S): H 7.554 7.554 7.608 -0.054 RESID 113 (G): N 109.665 109.665 108.382 1.283 RESID 113 (G): C 173.407 173.407 174.473 -1.066 RESID 113 (G): CA 45.374 45.374 45.041 0.333 RESID 113 (G): H 7.781 7.781 7.935 -0.154 RESID 114 (E): N 121.028 121.028 121.425 -0.397 RESID 114 (E): HA 4.002 4.002 4.005 -0.003 RESID 114 (E): C 175.971 175.971 177.121 -1.150 RESID 114 (E): CA 58.310 58.310 58.237 0.073 RESID 114 (E): CB 30.164 30.164 29.559 0.605 RESID 114 (E): H 8.414 8.414 8.065 0.349 RESID 115 (Y): N 118.828 118.828 116.091 2.737 RESID 115 (Y): HA 4.312 4.312 4.584 -0.272 RESID 115 (Y): C 175.248 175.248 178.155 -2.907 RESID 115 (Y): CA 59.734 59.734 59.630 0.104 RESID 115 (Y): CB 38.371 38.371 38.227 0.144 RESID 115 (Y): H 7.939 7.939 7.576 0.363 RESID 116 (I): N 120.412 120.412 120.529 -0.117 RESID 116 (I): HA 3.743 3.743 3.743 0.000 RESID 116 (I): C 175.591 175.591 178.018 -2.427 RESID 116 (I): CA 62.136 62.136 64.125 -1.989 RESID 116 (I): CB 37.227 37.227 36.618 0.609 RESID 116 (I): H 7.892 7.892 8.356 -0.464 RESID 117 (S): N 117.142 117.142 114.218 2.924 RESID 117 (S): HA 4.141 4.141 4.076 0.065 RESID 117 (S): C 174.795 174.795 176.569 -1.774 RESID 117 (S): CA 60.437 60.437 61.679 -1.242 RESID 117 (S): CB 62.987 62.987 62.005 0.982 RESID 117 (S): H 8.127 8.127 8.504 -0.377 RESID 118 (T): N 115.779 115.779 116.431 -0.652 RESID 118 (T): HA 3.987 3.987 4.147 -0.160 RESID 118 (T): C 174.025 174.025 176.003 -1.978 RESID 118 (T): CA 64.026 64.026 64.997 -0.971 RESID 118 (T): CB 68.953 68.953 69.072 -0.119 RESID 118 (T): H 7.872 7.872 7.694 0.178 RESID 119 (L): N 122.845 122.845 121.005 1.840 RESID 119 (L): HA 4.048 4.048 3.772 0.276 RESID 119 (L): C 176.246 176.246 178.343 -2.097 RESID 119 (L): CA 56.081 56.081 56.880 -0.799 RESID 119 (L): CB 42.205 42.205 42.235 -0.030 RESID 119 (L): H 7.679 7.679 7.443 0.236 RESID 120 (M): N 117.447 117.447 115.313 2.134 RESID 120 (M): HA 4.243 4.243 4.484 -0.241 RESID 120 (M): C 174.594 174.594 175.858 -1.264 RESID 120 (M): CA 55.470 55.470 55.490 -0.020 RESID 120 (M): CB 32.606 32.606 30.261 2.345 RESID 120 (M): H 7.812 7.812 8.261 -0.449 RESID 121 (K): N 121.578 121.578 121.526 0.052 RESID 121 (K): HA 4.235 4.235 4.259 -0.024 RESID 121 (K): C 174.539 174.539 177.171 -2.632 RESID 121 (K): CA 56.481 56.481 58.115 -1.634 RESID 121 (K): CB 32.966 32.966 33.293 -0.327 RESID 121 (K): H 7.790 7.790 8.139 -0.349 N HA C CA CB H RESID 3 (E): -0.430 -0.645 -0.751 2.709 -1.889 0.372 RESID 4 (Y): -2.764 -0.163 -0.935 -1.771 0.324 -0.558 RESID 5 (S): 0.548 -0.178 -0.636 -0.083 -0.259 -0.460 RESID 6 (P): ----- -0.062 ----- 1.003 -0.513 ----- RESID 8 (R): ----- -0.249 ----- 0.086 0.714 ----- RESID 9 (H): -1.353 -0.087 -1.658 0.029 0.580 -0.710 RESID 10 (D): 1.256 -0.241 -1.964 -0.580 -0.501 -0.106 RESID 11 (V): -1.634 -0.573 -2.259 -0.304 -0.144 0.133 RESID 12 (A): -0.468 -0.011 -0.036 -0.259 -0.314 -1.020 RESID 13 (Q): 1.170 0.139 -2.217 -0.972 -0.434 -0.573 RESID 14 (L): -0.140 -0.279 -1.678 0.119 0.696 -0.670 RESID 15 (K): 1.513 -0.503 -2.872 0.345 0.359 0.361 RESID 16 (F): -2.768 -0.167 -0.166 -0.348 -0.310 -1.090 RESID 17 (L): 1.813 -0.134 -1.154 -0.564 1.535 -0.357 RESID 18 (C): -2.597 0.003 -0.321 2.412 1.405 -0.149 RESID 19 (E): 2.916 -0.209 -2.817 -0.087 0.027 -0.319 RESID 20 (S): 0.237 0.094 -1.692 0.039 -0.710 -0.335 RESID 21 (L): -2.553 -0.093 -2.432 -0.615 -0.466 -0.640 RESID 22 (Y): -1.109 -0.012 -2.587 2.870 -0.592 -1.834 RESID 23 (D): -0.408 -0.211 0.213 -0.330 -1.002 0.211 RESID 24 (E): 1.052 0.008 -0.811 -0.834 -0.328 -0.507 RESID 25 (G): 2.894 ----- -2.659 -0.093 ----- -0.424 RESID 26 (I): -1.142 -0.082 -0.211 -1.333 -1.210 0.537 RESID 27 (A): -0.018 -0.057 -1.000 -0.402 -0.492 -0.831 RESID 28 (T): 0.839 -0.342 -2.512 0.576 -0.511 -0.299 RESID 29 (L): 0.918 -0.178 -0.854 -0.467 0.146 -0.839 RESID 30 (G): ----- ----- ----- -0.441 ----- ----- RESID 31 (D): -2.830 -0.306 -0.757 0.356 -0.173 -0.487 RESID 32 (S): -1.733 -0.531 3.027 1.004 -0.423 -0.490 RESID 33 (H): ----- 0.111 ----- -2.170 -0.500 ----- RESID 34 (H): 1.436 -0.008 ----- -0.529 -0.475 -0.638 RESID 35 (G): 0.255 ----- -1.930 -0.278 ----- 0.356 RESID 36 (W): 2.268 0.009 -1.969 0.740 -0.315 0.074 RESID 37 (V): 6.859 -0.333 -1.377 -0.780 0.411 -0.736 RESID 38 (N): 2.268 -0.601 -1.988 1.715 -0.578 -0.953 RESID 39 (D): 1.118 -0.063 -1.792 -1.100 0.089 -0.307 RESID 40 (P): ----- -0.287 ----- -0.206 0.056 ----- RESID 41 (T): -0.509 0.014 -1.817 -1.338 0.426 0.133 RESID 42 (S): 0.446 -0.018 -3.107 0.201 -0.213 -0.155 RESID 43 (A): -4.387 -0.014 -0.340 -0.055 -0.007 -0.250 RESID 44 (V): 0.025 0.290 -1.812 -0.797 0.997 -0.180 RESID 45 (N): 4.803 0.058 -1.736 0.740 -0.672 0.315 RESID 46 (L): 1.624 0.144 -0.687 -0.139 -0.488 0.495 RESID 47 (Q): 1.220 0.105 -1.046 -0.443 -0.356 -0.696 RESID 48 (L): 3.603 -0.051 -1.284 -0.507 0.511 -0.921 RESID 49 (N): 0.051 -0.034 -0.055 -0.500 -0.458 -0.299 RESID 50 (D): -0.217 -0.095 -1.070 -0.069 -0.397 -0.252 RESID 51 (L): 2.093 0.361 -1.764 -1.344 -1.005 -0.893 RESID 52 (I): 1.543 -0.151 -1.979 1.186 0.664 -0.459 RESID 53 (E): -1.607 -0.062 -0.759 -0.348 -0.257 -0.057 RESID 54 (H): -0.787 -0.091 -0.943 0.168 0.449 -0.744 RESID 55 (I): 1.444 -0.347 -1.457 0.831 -0.532 -0.221 RESID 56 (A): -0.281 -0.162 0.160 -0.092 -0.527 0.374 RESID 57 (S): -1.353 -0.051 -1.062 0.105 -0.016 -0.989 RESID 58 (F): 0.812 -0.365 0.112 -0.004 -0.144 -0.108 RESID 59 (V): -0.363 0.215 -2.596 -1.367 -0.194 0.186 RESID 60 (M): 0.936 0.116 -1.005 -0.724 -0.588 -0.978 RESID 61 (S): -2.266 -0.006 ----- 0.196 -0.387 -0.815 RESID 62 (F): 3.592 -0.269 ----- 0.459 1.454 0.051 RESID 63 (K): -1.077 -0.030 -0.832 0.042 1.025 -0.017 RESID 64 (I): -1.260 -0.373 -1.554 0.207 1.130 -1.139 RESID 65 (K): 2.171 -0.724 -1.173 0.538 -0.979 -0.571 RESID 66 (Y): -3.042 0.188 -0.104 -0.907 -3.724 -0.394 RESID 67 (P): ----- -0.140 ----- 0.814 -0.289 ----- RESID 68 (D): -0.494 0.497 -1.378 -0.662 0.608 0.786 RESID 69 (D): 6.125 0.305 -2.729 0.597 -0.506 0.082 RESID 70 (G): -1.814 ----- -1.463 -0.397 ----- 0.035 RESID 71 (D): -1.504 -0.120 -1.066 -0.225 -1.047 0.308 RESID 72 (L): -1.147 -0.092 -1.581 -0.649 -0.344 -0.520 RESID 73 (S): -2.142 -0.385 -1.869 -1.077 -0.864 -0.361 RESID 74 (E): -2.875 -0.102 -0.536 -0.645 -0.349 0.198 RESID 75 (L): 2.144 0.250 -1.106 -0.435 0.406 -0.603 RESID 76 (V): -0.808 -0.051 -1.527 0.007 -0.431 -0.562 RESID 77 (E): -1.516 -0.111 -1.514 0.730 -0.052 -0.768 RESID 78 (E): 1.929 0.006 -2.395 -0.159 0.229 -0.630 RESID 79 (Y): -1.716 0.146 -0.146 -0.152 0.464 -0.359 RESID 80 (L): 4.616 -0.162 -1.618 0.370 -0.428 0.162 RESID 81 (D): 2.131 0.112 -0.392 -0.397 -0.111 -0.331 RESID 82 (D): 1.019 0.023 -0.598 -0.103 0.061 0.402 RESID 83 (T): 0.979 -0.145 -2.758 0.431 -1.010 -0.447 RESID 84 (Y): -0.649 -0.301 0.391 0.450 0.201 -0.277 RESID 85 (T): 0.146 -0.270 -2.006 0.117 -0.083 -0.023 RESID 86 (L): -1.293 -0.215 -3.350 0.449 1.115 -1.249 RESID 87 (F): -3.698 -0.192 -2.583 0.369 0.571 -0.762 RESID 88 (S): 0.022 0.054 -1.040 -0.419 -0.047 -0.118 RESID 89 (S): -1.781 0.114 -1.704 -0.593 1.347 -0.475 RESID 90 (Y): -1.891 0.127 -2.000 -2.033 -0.879 1.142 RESID 91 (G): 7.577 ----- -2.747 1.291 ----- -0.027 RESID 92 (I): -2.169 0.056 -1.641 -0.572 1.349 -0.119 RESID 93 (N): -0.740 -0.044 -2.122 -0.667 -0.927 0.285 RESID 94 (D): -2.966 0.070 ----- 0.685 0.594 -0.336 RESID 95 (P): ----- -0.096 ----- 0.668 -0.239 ----- RESID 96 (E): -0.360 -0.179 -1.429 0.710 0.144 -0.645 RESID 97 (L): 2.161 0.145 -1.735 -0.140 -0.032 -0.437 RESID 98 (Q): -1.195 -0.048 -1.109 0.132 0.309 -0.398 RESID 99 (R): -1.052 -0.143 -2.453 0.435 0.478 -0.551 RESID 100 (W): -1.636 -0.262 -2.665 0.428 -0.171 -0.944 RESID 101 (Q): -1.280 -0.332 -1.331 -0.465 -0.033 -0.568 RESID 102 (K): -0.174 -0.106 -0.678 -0.483 -0.464 -0.449 RESID 103 (T): 4.703 -0.154 -1.876 -0.442 -0.787 0.456 RESID 104 (K): 1.518 0.230 -1.595 1.702 -0.611 0.166 RESID 105 (E): -0.581 -0.404 -0.950 0.215 -0.113 0.588 RESID 106 (R): 0.781 -0.117 -0.955 0.166 0.782 -0.650 RESID 107 (L): 1.138 -0.093 -2.378 0.464 0.298 0.131 RESID 108 (F): -0.216 -0.418 -0.401 -0.236 -1.506 1.073 RESID 109 (R): 4.705 -0.173 -0.440 1.432 -0.352 -0.496 RESID 110 (L): 2.378 -0.073 0.124 0.492 -0.929 -0.478 RESID 111 (F): -3.847 0.047 -2.606 -1.736 0.718 -1.309 RESID 112 (S): -2.488 -0.086 -2.060 -1.453 0.157 -0.054 RESID 113 (G): 1.283 ----- -1.066 0.333 ----- -0.154 RESID 114 (E): -0.397 -0.003 -1.150 0.073 0.605 0.349 RESID 115 (Y): 2.737 -0.272 -2.907 0.104 0.144 0.363 RESID 116 (I): -0.117 0.000 -2.427 -1.989 0.609 -0.464 RESID 117 (S): 2.924 0.065 -1.774 -1.242 0.982 -0.377 RESID 118 (T): -0.652 -0.160 -1.978 -0.971 -0.119 0.178 RESID 119 (L): 1.840 0.276 -2.097 -0.799 -0.030 0.236 RESID 120 (M): 2.134 -0.241 -1.264 -0.020 2.345 -0.449 RESID 121 (K): 0.052 -0.024 -2.632 -1.634 -0.327 -0.349 DATA CS_STAT_INFO N RMS: 2.235 ppm Count: 112 Average Difference: -0.258 +/- 2.230 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 125 Average Difference: 0.095 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 1.705 ppm Count: 108 Average Difference: 1.407 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 119 Average Difference: 0.097 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 0.770 ppm Count: 113 Average Difference: 0.085 +/- 0.769 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 112 Average Difference: 0.284 +/- 0.500 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 122.029 0.920 RESID 2 (D): HA 4.444 4.444 4.845 -0.401 RESID 2 (D): C 174.891 174.891 175.613 -0.722 RESID 2 (D): CA 53.622 53.622 53.696 -0.074 RESID 2 (D): CB 41.319 41.319 42.472 -1.153 RESID 2 (D): H 8.386 8.386 8.628 -0.242 RESID 3 (E): N 119.296 119.296 120.583 -1.287 RESID 3 (E): HA 3.864 3.864 4.310 -0.446 RESID 3 (E): C 175.006 175.006 175.617 -0.611 RESID 3 (E): CA 58.073 58.073 56.348 1.725 RESID 3 (E): CB 29.567 29.567 27.316 2.251 RESID 3 (E): H 8.601 8.601 8.701 -0.100 RESID 4 (Y): N 118.038 118.038 121.901 -3.863 RESID 4 (Y): HA 4.453 4.453 4.198 0.255 RESID 4 (Y): C 174.761 174.761 175.971 -1.210 RESID 4 (Y): CA 57.574 57.574 60.607 -3.033 RESID 4 (Y): CB 38.995 38.995 39.202 -0.207 RESID 4 (Y): H 8.049 8.049 8.380 -0.331 RESID 5 (S): N 118.519 118.519 113.376 5.143 RESID 5 (S): HA 4.444 4.444 4.874 -0.430 RESID 5 (S): C 171.907 171.907 171.802 0.105 RESID 5 (S): CA 57.173 57.173 55.530 1.643 RESID 5 (S): CB 62.104 62.104 65.348 -3.244 RESID 5 (S): H 7.759 7.759 8.024 -0.265 RESID 6 (P): HA 4.444 4.444 4.548 -0.104 RESID 6 (P): CA 63.597 63.597 62.870 0.727 RESID 6 (P): CB 32.048 32.048 31.984 0.064 RESID 8 (R): HA 3.788 3.788 4.142 -0.354 RESID 8 (R): CA 59.500 59.500 59.896 -0.396 RESID 8 (R): CB 29.581 29.581 28.945 0.636 RESID 9 (H): N 118.064 118.064 119.440 -1.376 RESID 9 (H): HA 4.282 4.282 4.297 -0.015 RESID 9 (H): C 176.264 176.264 177.472 -1.208 RESID 9 (H): CA 59.043 59.043 59.837 -0.793 RESID 9 (H): CB 30.389 30.389 29.846 0.543 RESID 9 (H): H 7.291 7.291 7.786 -0.495 RESID 10 (D): N 122.089 122.089 120.491 1.598 RESID 10 (D): HA 4.583 4.583 4.934 -0.351 RESID 10 (D): C 177.261 177.261 179.380 -2.119 RESID 10 (D): CA 57.872 57.872 58.435 -0.563 RESID 10 (D): CB 40.569 40.569 40.817 -0.248 RESID 10 (D): H 8.221 8.221 8.868 -0.647 RESID 11 (V): N 119.318 119.318 121.289 -1.971 RESID 11 (V): HA 3.487 3.487 4.098 -0.611 RESID 11 (V): C 175.661 175.661 178.123 -2.462 RESID 11 (V): CA 66.879 66.879 67.525 -0.646 RESID 11 (V): CB 31.426 31.426 31.773 -0.347 RESID 11 (V): H 8.850 8.850 8.738 0.112 RESID 12 (A): N 121.749 121.749 121.299 0.450 RESID 12 (A): HA 3.769 3.769 3.859 -0.090 RESID 12 (A): C 179.484 179.484 179.871 -0.387 RESID 12 (A): CA 55.268 55.268 55.447 -0.179 RESID 12 (A): CB 17.742 17.742 18.032 -0.290 RESID 12 (A): H 7.676 7.676 8.645 -0.969 RESID 13 (Q): N 119.544 119.544 118.561 0.983 RESID 13 (Q): HA 4.007 4.007 3.967 0.040 RESID 13 (Q): C 176.075 176.075 178.663 -2.588 RESID 13 (Q): CA 58.232 58.232 59.381 -1.149 RESID 13 (Q): CB 27.750 27.750 28.329 -0.579 RESID 13 (Q): H 8.151 8.151 8.832 -0.681 RESID 14 (L): N 121.127 121.127 121.477 -0.350 RESID 14 (L): HA 3.556 3.556 4.280 -0.724 RESID 14 (L): C 176.935 176.935 178.795 -1.860 RESID 14 (L): CA 57.724 57.724 58.285 -0.561 RESID 14 (L): CB 41.687 41.687 41.774 -0.087 RESID 14 (L): H 7.889 7.889 9.055 -1.166 RESID 15 (K): N 120.458 120.458 119.426 1.032 RESID 15 (K): HA 2.662 2.662 3.260 -0.598 RESID 15 (K): C 176.022 176.022 178.588 -2.566 RESID 15 (K): CA 60.038 60.038 59.288 0.750 RESID 15 (K): CB 32.211 32.211 31.440 0.771 RESID 15 (K): H 8.174 8.174 8.090 0.084 RESID 16 (F): N 119.257 119.257 121.508 -2.251 RESID 16 (F): HA 4.187 4.187 4.139 0.048 RESID 16 (F): C 177.917 177.917 178.002 -0.085 RESID 16 (F): CA 60.330 60.330 59.762 0.568 RESID 16 (F): CB 38.494 38.494 38.546 -0.052 RESID 16 (F): H 7.855 7.855 8.882 -1.027 RESID 17 (L): N 121.489 121.489 119.700 1.789 RESID 17 (L): HA 3.598 3.598 3.905 -0.307 RESID 17 (L): C 177.988 177.988 179.182 -1.194 RESID 17 (L): CA 57.962 57.962 58.568 -0.605 RESID 17 (L): CB 41.698 41.698 40.596 1.102 RESID 17 (L): H 8.560 8.560 8.824 -0.264 RESID 18 (C): N 116.216 116.216 119.676 -3.460 RESID 18 (C): HA 4.235 4.235 3.756 0.479 RESID 18 (C): C 176.987 176.987 176.849 0.138 RESID 18 (C): CA 65.574 65.574 63.815 1.759 RESID 18 (C): CB 27.304 27.304 26.585 0.719 RESID 18 (C): H 8.194 8.194 7.894 0.300 RESID 19 (E): N 123.947 123.947 120.327 3.620 RESID 19 (E): HA 3.885 3.885 4.002 -0.117 RESID 19 (E): C 176.436 176.436 179.252 -2.816 RESID 19 (E): CA 59.886 59.886 60.150 -0.264 RESID 19 (E): CB 29.281 29.281 29.554 -0.273 RESID 19 (E): H 8.842 8.842 8.878 -0.036 RESID 20 (S): N 116.500 116.500 115.719 0.781 RESID 20 (S): HA 4.056 4.056 4.030 0.026 RESID 20 (S): C 174.835 174.835 176.721 -1.886 RESID 20 (S): CA 61.729 61.729 62.041 -0.312 RESID 20 (S): CB 62.360 62.360 62.793 -0.433 RESID 20 (S): H 8.198 8.198 8.577 -0.379 RESID 21 (L): N 121.186 121.186 123.930 -2.744 RESID 21 (L): HA 3.911 3.911 4.064 -0.153 RESID 21 (L): C 175.905 175.905 178.264 -2.359 RESID 21 (L): CA 57.953 57.953 58.443 -0.490 RESID 21 (L): CB 41.609 41.609 42.132 -0.523 RESID 21 (L): H 7.970 7.970 8.632 -0.662 RESID 22 (Y): N 119.690 119.690 119.742 -0.052 RESID 22 (Y): HA 4.318 4.318 4.238 0.080 RESID 22 (Y): C 175.453 175.453 177.766 -2.313 RESID 22 (Y): CA 62.240 62.240 61.781 0.459 RESID 22 (Y): CB 37.143 37.143 37.938 -0.795 RESID 22 (Y): H 7.473 7.473 9.121 -1.648 RESID 23 (D): N 118.291 118.291 118.987 -0.696 RESID 23 (D): HA 4.047 4.047 4.321 -0.274 RESID 23 (D): C 178.796 178.796 178.799 -0.003 RESID 23 (D): CA 57.284 57.284 58.107 -0.823 RESID 23 (D): CB 39.883 39.883 40.852 -0.969 RESID 23 (D): H 8.249 8.249 8.477 -0.228 RESID 24 (E): N 120.605 120.605 119.140 1.465 RESID 24 (E): HA 3.931 3.931 4.034 -0.103 RESID 24 (E): C 178.457 178.457 179.137 -0.680 RESID 24 (E): CA 58.561 58.561 59.024 -0.463 RESID 24 (E): CB 28.922 28.922 29.459 -0.537 RESID 24 (E): H 8.347 8.347 8.295 0.052 RESID 25 (G): N 111.777 111.777 109.501 2.276 RESID 25 (G): C 173.906 173.906 176.398 -2.492 RESID 25 (G): CA 47.468 47.468 47.447 0.021 RESID 25 (G): H 8.701 8.701 9.098 -0.397 RESID 26 (I): N 122.263 122.263 122.880 -0.617 RESID 26 (I): HA 3.757 3.757 3.654 0.103 RESID 26 (I): C 178.116 178.116 178.525 -0.409 RESID 26 (I): CA 62.231 62.231 63.410 -1.179 RESID 26 (I): CB 35.688 35.688 36.626 -0.938 RESID 26 (I): H 8.717 8.717 8.491 0.226 RESID 27 (A): N 122.092 122.092 121.492 0.600 RESID 27 (A): HA 3.960 3.960 4.085 -0.125 RESID 27 (A): C 178.428 178.428 178.882 -0.454 RESID 27 (A): CA 54.493 54.493 54.808 -0.315 RESID 27 (A): CB 18.050 18.050 18.663 -0.614 RESID 27 (A): H 7.672 7.672 7.724 -0.052 RESID 28 (T): N 115.031 115.031 112.485 2.546 RESID 28 (T): HA 3.734 3.734 4.377 -0.643 RESID 28 (T): C 174.403 174.403 177.161 -2.758 RESID 28 (T): CA 65.750 65.750 64.771 0.979 RESID 28 (T): CB 68.530 68.530 69.432 -0.902 RESID 28 (T): H 7.554 7.554 7.909 -0.355 RESID 29 (L): N 121.356 121.356 120.625 0.731 RESID 29 (L): HA 3.810 3.810 4.218 -0.408 RESID 29 (L): C 176.694 176.694 177.784 -1.090 RESID 29 (L): CA 56.494 56.494 56.919 -0.425 RESID 29 (L): CB 42.179 42.179 41.867 0.312 RESID 29 (L): H 7.580 7.580 8.545 -0.965 RESID 30 (G): CA 44.903 44.903 44.442 0.461 RESID 31 (D): N 119.983 119.983 119.730 0.253 RESID 31 (D): HA 4.563 4.563 4.666 -0.103 RESID 31 (D): C 175.609 175.609 175.145 0.464 RESID 31 (D): CA 53.883 53.883 53.222 0.660 RESID 31 (D): CB 41.558 41.558 43.130 -1.572 RESID 31 (D): H 8.017 8.017 7.524 0.493 RESID 32 (S): N 118.027 118.027 120.065 -2.038 RESID 32 (S): HA 4.191 4.191 4.535 -0.344 RESID 32 (S): C 178.747 178.747 175.313 3.434 RESID 32 (S): CA 59.247 59.247 58.955 0.292 RESID 32 (S): CB 63.224 63.224 61.361 1.863 RESID 32 (S): H 8.284 8.284 8.751 -0.467 RESID 33 (H): HA 4.345 4.345 4.469 -0.124 RESID 33 (H): CA 57.029 57.029 59.833 -2.804 RESID 33 (H): CB 29.559 29.559 29.850 -0.291 RESID 34 (H): N 117.885 117.885 115.604 2.281 RESID 34 (H): HA 4.484 4.484 4.519 -0.035 RESID 34 (H): CA 55.947 55.947 55.619 0.328 RESID 34 (H): CB 29.767 29.767 30.069 -0.302 RESID 34 (H): H 7.896 7.896 8.519 -0.623 RESID 35 (G): N 108.681 108.681 106.048 2.633 RESID 35 (G): C 172.466 172.466 173.588 -1.122 RESID 35 (G): CA 45.299 45.299 45.904 -0.605 RESID 35 (G): H 7.864 7.864 8.730 -0.866 RESID 36 (W): N 120.973 120.973 118.856 2.117 RESID 36 (W): HA 4.494 4.494 4.773 -0.279 RESID 36 (W): C 174.594 174.594 175.153 -0.559 RESID 36 (W): CA 57.866 57.866 58.539 -0.673 RESID 36 (W): CB 29.587 29.587 31.192 -1.605 RESID 36 (W): H 7.809 7.809 7.935 -0.126 RESID 37 (V): N 122.778 122.778 112.127 10.651 RESID 37 (V): HA 3.787 3.787 4.501 -0.714 RESID 37 (V): C 173.396 173.396 173.982 -0.586 RESID 37 (V): CA 61.284 61.284 58.877 2.407 RESID 37 (V): CB 33.534 33.534 35.282 -1.748 RESID 37 (V): H 7.712 7.712 7.594 0.118 RESID 38 (N): N 121.869 121.869 119.354 2.515 RESID 38 (N): HA 4.235 4.235 4.832 -0.597 RESID 38 (N): C 172.186 172.186 174.359 -2.173 RESID 38 (N): CA 54.070 54.070 52.685 1.385 RESID 38 (N): CB 40.629 40.629 38.476 2.153 RESID 38 (N): H 7.768 7.768 8.810 -1.042 RESID 39 (D): N 123.332 123.332 124.116 -0.784 RESID 39 (D): HA 4.859 4.859 4.778 0.081 RESID 39 (D): C 173.301 173.301 176.243 -2.942 RESID 39 (D): CA 49.860 49.860 52.261 -2.401 RESID 39 (D): CB 41.708 41.708 42.277 -0.569 RESID 39 (D): H 8.300 8.300 8.654 -0.354 RESID 40 (P): HA 4.156 4.156 4.527 -0.371 RESID 40 (P): CA 63.934 63.934 64.494 -0.560 RESID 40 (P): CB 32.892 32.892 32.163 0.729 RESID 41 (T): N 107.824 107.824 106.053 1.771 RESID 41 (T): HA 4.191 4.191 4.433 -0.242 RESID 41 (T): C 173.405 173.405 174.428 -1.023 RESID 41 (T): CA 61.283 61.283 60.484 0.799 RESID 41 (T): CB 69.351 69.351 69.177 0.174 RESID 41 (T): H 7.923 7.923 8.166 -0.243 RESID 42 (S): N 118.745 118.745 117.749 0.996 RESID 42 (S): HA 4.187 4.187 4.416 -0.229 RESID 42 (S): C 172.750 172.750 175.890 -3.140 RESID 42 (S): CA 58.320 58.320 57.563 0.757 RESID 42 (S): CB 64.569 64.569 64.972 -0.403 RESID 42 (S): H 7.705 7.705 7.836 -0.131 RESID 43 (A): N 124.591 124.591 127.931 -3.340 RESID 43 (A): HA 3.960 3.960 3.899 0.061 RESID 43 (A): C 178.795 178.795 179.020 -0.225 RESID 43 (A): CA 55.136 55.136 55.499 -0.363 RESID 43 (A): CB 18.144 18.144 18.033 0.111 RESID 43 (A): H 8.540 8.540 8.742 -0.202 RESID 44 (V): N 115.734 115.734 118.008 -2.274 RESID 44 (V): HA 3.719 3.719 3.595 0.124 RESID 44 (V): C 176.057 176.057 176.960 -0.903 RESID 44 (V): CA 64.702 64.702 65.151 -0.449 RESID 44 (V): CB 31.735 31.735 31.110 0.625 RESID 44 (V): H 7.836 7.836 7.905 -0.070 RESID 45 (N): N 123.038 123.038 118.752 4.286 RESID 45 (N): HA 4.044 4.044 3.617 0.427 RESID 45 (N): C 176.022 176.022 177.693 -1.671 RESID 45 (N): CA 56.835 56.835 56.345 0.490 RESID 45 (N): CB 37.721 37.721 38.146 -0.425 RESID 45 (N): H 7.709 7.709 7.279 0.430 RESID 46 (L): N 122.005 122.005 120.530 1.475 RESID 46 (L): HA 3.926 3.926 3.860 0.066 RESID 46 (L): C 178.192 178.192 179.010 -0.818 RESID 46 (L): CA 58.043 58.043 58.519 -0.476 RESID 46 (L): CB 40.830 40.830 41.688 -0.858 RESID 46 (L): H 8.239 8.239 8.589 -0.350 RESID 47 (Q): N 119.394 119.394 118.954 0.440 RESID 47 (Q): HA 3.971 3.971 3.880 0.091 RESID 47 (Q): C 177.762 177.762 178.812 -1.050 RESID 47 (Q): CA 58.691 58.691 59.445 -0.754 RESID 47 (Q): CB 28.127 28.127 28.625 -0.498 RESID 47 (Q): H 7.825 7.825 8.011 -0.186 RESID 48 (L): N 122.808 122.808 120.242 2.566 RESID 48 (L): HA 3.743 3.743 3.847 -0.104 RESID 48 (L): C 177.366 177.366 178.778 -1.412 RESID 48 (L): CA 58.274 58.274 59.221 -0.947 RESID 48 (L): CB 41.459 41.459 41.423 0.036 RESID 48 (L): H 7.625 7.625 8.567 -0.942 RESID 49 (N): N 117.784 117.784 117.500 0.284 RESID 49 (N): HA 4.286 4.286 4.428 -0.142 RESID 49 (N): C 176.893 176.893 177.598 -0.705 RESID 49 (N): CA 56.136 56.136 56.900 -0.764 RESID 49 (N): CB 37.610 37.610 38.107 -0.497 RESID 49 (N): H 7.797 7.797 8.469 -0.672 RESID 50 (D): N 120.887 120.887 120.742 0.145 RESID 50 (D): HA 4.304 4.304 4.473 -0.169 RESID 50 (D): C 177.452 177.452 178.587 -1.135 RESID 50 (D): CA 57.387 57.387 57.308 0.079 RESID 50 (D): CB 40.590 40.590 41.085 -0.495 RESID 50 (D): H 7.868 7.868 8.490 -0.622 RESID 51 (L): N 123.117 123.117 119.121 3.996 RESID 51 (L): HA 4.158 4.158 4.318 -0.160 RESID 51 (L): C 177.345 177.345 178.960 -1.615 RESID 51 (L): CA 57.964 57.964 57.720 0.244 RESID 51 (L): CB 41.001 41.001 41.144 -0.143 RESID 51 (L): H 7.627 7.627 8.351 -0.724 RESID 52 (I): N 120.007 120.007 120.134 -0.127 RESID 52 (I): HA 3.367 3.367 3.676 -0.309 RESID 52 (I): C 176.246 176.246 177.927 -1.681 RESID 52 (I): CA 67.020 67.020 66.689 0.331 RESID 52 (I): CB 38.182 38.182 37.368 0.814 RESID 52 (I): H 8.309 8.309 9.003 -0.694 RESID 53 (E): N 117.619 117.619 119.728 -2.109 RESID 53 (E): HA 3.931 3.931 4.008 -0.077 RESID 53 (E): C 178.193 178.193 178.946 -0.753 RESID 53 (E): CA 59.453 59.453 59.957 -0.504 RESID 53 (E): CB 29.348 29.348 29.367 -0.019 RESID 53 (E): H 7.965 7.965 7.998 -0.033 RESID 54 (H): N 120.335 120.335 121.069 -0.734 RESID 54 (H): HA 4.312 4.312 4.384 -0.072 RESID 54 (H): C 177.331 177.331 178.279 -0.948 RESID 54 (H): CA 59.562 59.562 60.147 -0.585 RESID 54 (H): CB 30.197 30.197 30.008 0.189 RESID 54 (H): H 8.117 8.117 8.156 -0.039 RESID 55 (I): N 120.694 120.694 119.708 0.986 RESID 55 (I): HA 3.439 3.439 3.853 -0.414 RESID 55 (I): C 176.281 176.281 177.686 -1.405 RESID 55 (I): CA 65.951 65.951 65.652 0.299 RESID 55 (I): CB 37.029 37.029 37.755 -0.727 RESID 55 (I): H 8.655 8.655 8.872 -0.217 RESID 56 (A): N 123.896 123.896 123.586 0.310 RESID 56 (A): HA 3.761 3.761 3.852 -0.091 RESID 56 (A): C 179.581 179.581 179.585 -0.004 RESID 56 (A): CA 55.612 55.612 55.643 -0.031 RESID 56 (A): CB 17.649 17.649 18.205 -0.556 RESID 56 (A): H 9.063 9.063 8.733 0.330 RESID 57 (S): N 114.014 114.014 115.566 -1.552 RESID 57 (S): HA 4.165 4.165 4.207 -0.042 RESID 57 (S): C 175.540 175.540 176.630 -1.090 RESID 57 (S): CA 61.491 61.491 60.962 0.529 RESID 57 (S): CB 62.640 62.640 62.498 0.142 RESID 57 (S): H 7.918 7.918 8.750 -0.832 RESID 58 (F): N 125.013 125.013 124.933 0.080 RESID 58 (F): HA 4.018 4.018 4.407 -0.389 RESID 58 (F): C 177.343 177.343 178.075 -0.732 RESID 58 (F): CA 61.676 61.676 60.859 0.817 RESID 58 (F): CB 39.184 39.184 39.036 0.148 RESID 58 (F): H 8.024 8.024 8.435 -0.411 RESID 59 (V): N 120.373 120.373 120.622 -0.249 RESID 59 (V): HA 3.657 3.657 3.300 0.357 RESID 59 (V): C 175.403 175.403 178.013 -2.610 RESID 59 (V): CA 66.102 66.102 67.157 -1.055 RESID 59 (V): CB 31.438 31.438 31.531 -0.093 RESID 59 (V): H 9.263 9.263 9.017 0.246 RESID 60 (M): N 120.360 120.360 119.182 1.178 RESID 60 (M): HA 4.002 4.002 3.843 0.159 RESID 60 (M): C 177.417 177.417 178.244 -0.827 RESID 60 (M): CA 59.396 59.396 59.937 -0.541 RESID 60 (M): CB 31.986 31.986 32.544 -0.558 RESID 60 (M): H 7.826 7.826 8.571 -0.745 RESID 61 (S): N 113.289 113.289 114.892 -1.603 RESID 61 (S): HA 4.035 4.035 4.085 -0.050 RESID 61 (S): CA 61.619 61.619 61.415 0.204 RESID 61 (S): CB 62.600 62.600 62.545 0.055 RESID 61 (S): H 7.230 7.230 7.779 -0.549 RESID 62 (F): N 126.395 126.395 123.875 2.520 RESID 62 (F): HA 3.641 3.641 3.913 -0.272 RESID 62 (F): CA 61.944 61.944 62.194 -0.250 RESID 62 (F): CB 40.462 40.462 38.934 1.528 RESID 62 (F): H 8.681 8.681 8.379 0.302 RESID 63 (K): N 116.676 116.676 118.303 -1.627 RESID 63 (K): HA 4.032 4.032 4.027 0.005 RESID 63 (K): C 177.262 177.262 179.149 -1.887 RESID 63 (K): CA 58.688 58.688 59.123 -0.435 RESID 63 (K): CB 32.849 32.849 32.120 0.729 RESID 63 (K): H 8.585 8.585 8.636 -0.051 RESID 64 (I): N 117.020 117.020 118.990 -1.970 RESID 64 (I): HA 3.523 3.523 3.723 -0.200 RESID 64 (I): C 176.151 176.151 177.838 -1.687 RESID 64 (I): CA 62.993 62.993 64.019 -1.026 RESID 64 (I): CB 38.177 38.177 37.965 0.212 RESID 64 (I): H 6.751 6.751 7.747 -0.996 RESID 65 (K): N 120.165 120.165 118.776 1.389 RESID 65 (K): HA 3.439 3.439 4.047 -0.608 RESID 65 (K): C 175.133 175.133 177.158 -2.025 RESID 65 (K): CA 58.955 58.955 57.567 1.388 RESID 65 (K): CB 32.957 32.957 33.182 -0.225 RESID 65 (K): H 7.058 7.058 7.672 -0.614 RESID 66 (Y): N 115.421 115.421 121.416 -5.995 RESID 66 (Y): HA 4.888 4.888 4.858 0.030 RESID 66 (Y): C 173.061 173.061 174.607 -1.546 RESID 66 (Y): CA 54.529 54.529 54.559 -0.030 RESID 66 (Y): CB 36.669 36.669 38.065 -1.396 RESID 66 (Y): H 7.784 7.784 8.404 -0.620 RESID 67 (P): HA 4.357 4.357 4.364 -0.007 RESID 67 (P): CA 64.510 64.510 64.849 -0.339 RESID 67 (P): CB 31.905 31.905 32.143 -0.238 RESID 68 (D): N 117.110 117.110 116.121 0.989 RESID 68 (D): HA 4.727 4.727 4.477 0.250 RESID 68 (D): C 175.024 175.024 176.103 -1.079 RESID 68 (D): CA 54.743 54.743 55.520 -0.777 RESID 68 (D): CB 40.494 40.494 40.714 -0.220 RESID 68 (D): H 8.548 8.548 8.654 -0.106 RESID 69 (D): N 122.994 122.994 119.231 3.763 RESID 69 (D): HA 4.991 4.991 4.380 0.611 RESID 69 (D): C 174.782 174.782 177.913 -3.131 RESID 69 (D): CA 54.315 54.315 54.107 0.208 RESID 69 (D): CB 40.163 40.163 40.849 -0.686 RESID 69 (D): H 7.545 7.545 7.567 -0.022 RESID 70 (G): N 107.712 107.712 109.032 -1.320 RESID 70 (G): C 173.987 173.987 175.660 -1.673 RESID 70 (G): CA 47.332 47.332 47.526 -0.194 RESID 70 (G): H 7.879 7.879 7.731 0.148 RESID 71 (D): N 119.785 119.785 122.379 -2.594 RESID 71 (D): HA 4.195 4.195 4.601 -0.406 RESID 71 (D): C 177.114 177.114 178.703 -1.589 RESID 71 (D): CA 57.052 57.052 57.198 -0.146 RESID 71 (D): CB 39.345 39.345 40.349 -1.004 RESID 71 (D): H 8.447 8.447 7.892 0.555 RESID 72 (L): N 119.776 119.776 120.834 -1.058 RESID 72 (L): HA 3.867 3.867 4.076 -0.209 RESID 72 (L): C 176.531 176.531 178.119 -1.588 RESID 72 (L): CA 57.452 57.452 57.818 -0.366 RESID 72 (L): CB 41.735 41.735 41.831 -0.096 RESID 72 (L): H 7.562 7.562 8.136 -0.574 RESID 73 (S): N 113.964 113.964 115.316 -1.352 RESID 73 (S): HA 3.605 3.605 3.995 -0.390 RESID 73 (S): C 174.610 174.610 176.600 -1.990 RESID 73 (S): CA 62.161 62.161 62.148 0.013 RESID 73 (S): CB 62.158 62.158 62.617 -0.459 RESID 73 (S): H 8.050 8.050 8.148 -0.098 RESID 74 (E): N 119.742 119.742 122.724 -2.982 RESID 74 (E): HA 4.071 4.071 4.362 -0.291 RESID 74 (E): C 178.089 178.089 178.744 -0.655 RESID 74 (E): CA 59.102 59.102 59.040 0.062 RESID 74 (E): CB 29.213 29.213 29.355 -0.142 RESID 74 (E): H 8.623 8.623 8.698 -0.075 RESID 75 (L): N 122.325 122.325 121.463 0.862 RESID 75 (L): HA 4.243 4.243 4.073 0.170 RESID 75 (L): C 177.962 177.962 179.194 -1.232 RESID 75 (L): CA 57.380 57.380 57.542 -0.162 RESID 75 (L): CB 41.404 41.404 40.984 0.420 RESID 75 (L): H 7.255 7.255 7.608 -0.353 RESID 76 (V): N 119.514 119.514 119.395 0.119 RESID 76 (V): HA 3.587 3.587 3.283 0.304 RESID 76 (V): C 176.909 176.909 177.500 -0.591 RESID 76 (V): CA 67.260 67.260 67.243 0.017 RESID 76 (V): CB 30.943 30.943 30.977 -0.034 RESID 76 (V): H 8.235 8.235 8.705 -0.470 RESID 77 (E): N 118.692 118.692 119.892 -1.200 RESID 77 (E): HA 3.739 3.739 3.699 0.040 RESID 77 (E): C 177.692 177.692 179.040 -1.348 RESID 77 (E): CA 61.007 61.007 60.027 0.980 RESID 77 (E): CB 29.157 29.157 29.135 0.022 RESID 77 (E): H 8.204 8.204 8.492 -0.288 RESID 78 (E): N 121.945 121.945 119.560 2.385 RESID 78 (E): HA 4.028 4.028 3.998 0.030 RESID 78 (E): C 176.559 176.559 179.157 -2.598 RESID 78 (E): CA 59.574 59.574 59.742 -0.168 RESID 78 (E): CB 29.885 29.885 29.663 0.222 RESID 78 (E): H 8.058 8.058 8.761 -0.703 RESID 79 (Y): N 119.945 119.945 119.597 0.348 RESID 79 (Y): HA 4.400 4.400 4.607 -0.207 RESID 79 (Y): C 178.365 178.365 178.076 0.289 RESID 79 (Y): CA 60.101 60.101 59.768 0.333 RESID 79 (Y): CB 38.638 38.638 37.532 1.106 RESID 79 (Y): H 8.347 8.347 8.671 -0.324 RESID 80 (L): N 123.586 123.586 122.157 1.429 RESID 80 (L): HA 3.649 3.649 3.869 -0.220 RESID 80 (L): C 177.594 177.594 179.222 -1.628 RESID 80 (L): CA 58.679 58.679 58.320 0.359 RESID 80 (L): CB 40.642 40.642 41.159 -0.517 RESID 80 (L): H 9.113 9.113 8.288 0.825 RESID 81 (D): N 121.522 121.522 119.254 2.268 RESID 81 (D): HA 4.406 4.406 4.287 0.119 RESID 81 (D): C 178.021 178.021 178.525 -0.504 RESID 81 (D): CA 57.689 57.689 58.368 -0.679 RESID 81 (D): CB 40.642 40.642 40.804 -0.162 RESID 81 (D): H 8.228 8.228 8.724 -0.496 RESID 82 (D): N 120.931 120.931 120.083 0.848 RESID 82 (D): HA 4.422 4.422 4.456 -0.034 RESID 82 (D): C 178.342 178.342 178.912 -0.570 RESID 82 (D): CA 57.907 57.907 57.901 0.006 RESID 82 (D): CB 40.833 40.833 40.695 0.138 RESID 82 (D): H 9.139 9.139 8.774 0.365 RESID 83 (T): N 118.686 118.686 118.079 0.607 RESID 83 (T): HA 3.415 3.415 3.473 -0.058 RESID 83 (T): C 173.663 173.663 176.216 -2.553 RESID 83 (T): CA 67.258 67.258 67.237 0.021 RESID 83 (T): CB 68.017 68.017 69.057 -1.040 RESID 83 (T): H 8.394 8.394 9.053 -0.659 RESID 84 (Y): N 122.004 122.004 122.695 -0.691 RESID 84 (Y): HA 3.743 3.743 4.252 -0.509 RESID 84 (Y): C 177.983 177.983 177.965 0.018 RESID 84 (Y): CA 62.107 62.107 61.454 0.653 RESID 84 (Y): CB 38.451 38.451 38.436 0.015 RESID 84 (Y): H 8.561 8.561 8.858 -0.297 RESID 85 (T): N 116.249 116.249 116.061 0.188 RESID 85 (T): HA 3.409 3.409 3.881 -0.472 RESID 85 (T): C 174.628 174.628 176.676 -2.048 RESID 85 (T): CA 66.483 66.483 66.411 0.072 RESID 85 (T): CB 68.604 68.604 68.693 -0.089 RESID 85 (T): H 8.749 8.749 8.561 0.188 RESID 86 (L): N 121.835 121.835 122.503 -0.668 RESID 86 (L): HA 3.555 3.555 3.846 -0.291 RESID 86 (L): C 176.057 176.057 179.468 -3.411 RESID 86 (L): CA 58.006 58.006 57.604 0.402 RESID 86 (L): CB 41.773 41.773 40.457 1.316 RESID 86 (L): H 7.257 7.257 8.456 -1.199 RESID 87 (F): N 111.264 111.264 116.271 -5.007 RESID 87 (F): HA 3.977 3.977 4.176 -0.199 RESID 87 (F): C 174.687 174.687 178.284 -3.597 RESID 87 (F): CA 60.740 60.740 59.775 0.965 RESID 87 (F): CB 38.431 38.431 37.365 1.066 RESID 87 (F): H 7.168 7.168 8.130 -0.962 RESID 88 (S): N 112.848 112.848 114.219 -1.371 RESID 88 (S): HA 4.207 4.207 4.227 -0.020 RESID 88 (S): C 172.760 172.760 174.818 -2.058 RESID 88 (S): CA 58.725 58.725 60.025 -1.300 RESID 88 (S): CB 63.342 63.342 63.227 0.115 RESID 88 (S): H 7.290 7.290 7.629 -0.339 RESID 89 (S): N 116.554 116.554 117.793 -1.239 RESID 89 (S): HA 4.347 4.347 4.271 0.076 RESID 89 (S): C 172.251 172.251 173.618 -1.367 RESID 89 (S): CA 57.597 57.597 58.318 -0.721 RESID 89 (S): CB 64.426 64.426 63.711 0.715 RESID 89 (S): H 7.064 7.064 7.758 -0.694 RESID 90 (Y): N 122.348 122.348 124.935 -2.587 RESID 90 (Y): HA 4.343 4.343 4.477 -0.134 RESID 90 (Y): C 175.043 175.043 176.851 -1.808 RESID 90 (Y): CA 58.972 58.972 55.155 3.817 RESID 90 (Y): CB 37.626 37.626 36.455 1.171 RESID 90 (Y): H 8.446 8.446 8.471 -0.025 RESID 91 (G): N 111.349 111.349 113.190 -1.841 RESID 91 (G): C 170.874 170.874 173.489 -2.615 RESID 91 (G): CA 44.734 44.734 44.530 0.204 RESID 91 (G): H 7.820 7.820 8.199 -0.379 RESID 92 (I): N 121.703 121.703 123.403 -1.700 RESID 92 (I): HA 3.878 3.878 3.727 0.151 RESID 92 (I): C 173.956 173.956 176.177 -2.221 RESID 92 (I): CA 60.127 60.127 60.374 -0.247 RESID 92 (I): CB 38.442 38.442 36.890 1.552 RESID 92 (I): H 8.032 8.032 8.474 -0.442 RESID 93 (N): N 125.791 125.791 126.333 -0.542 RESID 93 (N): HA 4.914 4.914 4.912 0.002 RESID 93 (N): C 173.468 173.468 175.442 -1.974 RESID 93 (N): CA 51.442 51.442 52.510 -1.068 RESID 93 (N): CB 40.147 40.147 40.594 -0.447 RESID 93 (N): H 8.423 8.423 8.910 -0.487 RESID 94 (D): N 122.019 122.019 125.500 -3.481 RESID 94 (D): HA 4.491 4.491 4.477 0.014 RESID 94 (D): CA 59.118 59.118 59.253 -0.135 RESID 94 (D): CB 39.288 39.288 39.704 -0.416 RESID 94 (D): H 8.710 8.710 9.029 -0.319 RESID 95 (P): HA 4.154 4.154 4.272 -0.118 RESID 95 (P): CA 66.554 66.554 66.136 0.418 RESID 95 (P): CB 30.749 30.749 31.172 -0.423 RESID 96 (E): N 117.965 117.965 118.205 -0.240 RESID 96 (E): HA 3.861 3.861 4.038 -0.177 RESID 96 (E): C 177.730 177.730 178.925 -1.195 RESID 96 (E): CA 59.882 59.882 59.167 0.715 RESID 96 (E): CB 28.838 28.838 28.747 0.091 RESID 96 (E): H 7.954 7.954 8.394 -0.440 RESID 97 (L): N 124.427 124.427 122.196 2.231 RESID 97 (L): HA 4.109 4.109 3.920 0.189 RESID 97 (L): C 177.211 177.211 179.085 -1.874 RESID 97 (L): CA 58.051 58.051 58.197 -0.146 RESID 97 (L): CB 41.771 41.771 41.772 -0.001 RESID 97 (L): H 7.825 7.825 8.549 -0.724 RESID 98 (Q): N 117.195 117.195 116.689 0.506 RESID 98 (Q): HA 3.990 3.990 4.045 -0.055 RESID 98 (Q): C 177.762 177.762 178.770 -1.008 RESID 98 (Q): CA 58.623 58.623 58.608 0.016 RESID 98 (Q): CB 28.001 28.001 27.905 0.096 RESID 98 (Q): H 8.481 8.481 8.900 -0.419 RESID 99 (R): N 119.687 119.687 121.608 -1.921 RESID 99 (R): HA 3.922 3.922 4.087 -0.165 RESID 99 (R): C 176.055 176.055 178.369 -2.314 RESID 99 (R): CA 59.613 59.613 59.656 -0.043 RESID 99 (R): CB 30.322 30.322 29.979 0.343 RESID 99 (R): H 7.836 7.836 7.659 0.177 RESID 100 (W): N 119.762 119.762 122.104 -2.342 RESID 100 (W): HA 4.229 4.229 4.569 -0.340 RESID 100 (W): C 176.004 176.004 178.546 -2.542 RESID 100 (W): CA 62.005 62.005 61.226 0.779 RESID 100 (W): CB 28.948 28.948 29.214 -0.266 RESID 100 (W): H 7.731 7.731 8.623 -0.892 RESID 101 (Q): N 115.464 115.464 116.760 -1.296 RESID 101 (Q): HA 3.485 3.485 3.915 -0.430 RESID 101 (Q): C 177.498 177.498 178.971 -1.473 RESID 101 (Q): CA 59.164 59.164 59.421 -0.257 RESID 101 (Q): CB 28.082 28.082 28.253 -0.171 RESID 101 (Q): H 8.277 8.277 8.770 -0.493 RESID 102 (K): N 119.856 119.856 120.052 -0.196 RESID 102 (K): HA 3.912 3.912 4.011 -0.099 RESID 102 (K): C 178.364 178.364 179.123 -0.759 RESID 102 (K): CA 59.179 59.179 59.566 -0.387 RESID 102 (K): CB 31.825 31.825 32.290 -0.465 RESID 102 (K): H 8.047 8.047 8.343 -0.296 RESID 103 (T): N 121.217 121.217 116.338 4.879 RESID 103 (T): HA 3.658 3.658 3.959 -0.301 RESID 103 (T): C 174.266 174.266 176.509 -2.243 RESID 103 (T): CA 66.206 66.206 66.621 -0.414 RESID 103 (T): CB 67.515 67.515 68.592 -1.077 RESID 103 (T): H 8.816 8.816 8.624 0.192 RESID 104 (K): N 122.265 122.265 120.710 1.555 RESID 104 (K): HA 3.051 3.051 3.822 -0.771 RESID 104 (K): C 176.952 176.952 178.639 -1.687 RESID 104 (K): CA 60.520 60.520 59.019 1.501 RESID 104 (K): CB 30.340 30.340 30.906 -0.566 RESID 104 (K): H 8.258 8.258 7.960 0.298 RESID 105 (E): N 118.912 118.912 120.085 -1.173 RESID 105 (E): HA 3.598 3.598 3.691 -0.093 RESID 105 (E): C 178.038 178.038 178.825 -0.787 RESID 105 (E): CA 59.518 59.518 59.810 -0.292 RESID 105 (E): CB 29.032 29.032 29.163 -0.131 RESID 105 (E): H 7.963 7.963 7.384 0.579 RESID 106 (R): N 120.201 120.201 119.373 0.828 RESID 106 (R): HA 3.696 3.696 3.998 -0.302 RESID 106 (R): C 177.744 177.744 179.232 -1.488 RESID 106 (R): CA 59.994 59.994 59.194 0.800 RESID 106 (R): CB 30.788 30.788 29.974 0.814 RESID 106 (R): H 7.940 7.940 8.284 -0.344 RESID 107 (L): N 120.982 120.982 120.435 0.547 RESID 107 (L): HA 3.745 3.745 4.133 -0.388 RESID 107 (L): C 176.173 176.173 178.750 -2.577 RESID 107 (L): CA 57.437 57.437 58.396 -0.959 RESID 107 (L): CB 40.869 40.869 42.158 -1.289 RESID 107 (L): H 8.242 8.242 7.929 0.313 RESID 108 (F): N 117.793 117.793 119.292 -1.499 RESID 108 (F): HA 4.002 4.002 4.331 -0.329 RESID 108 (F): C 177.654 177.654 178.017 -0.363 RESID 108 (F): CA 61.189 61.189 61.151 0.038 RESID 108 (F): CB 36.785 36.785 38.042 -1.258 RESID 108 (F): H 8.772 8.772 8.724 0.048 RESID 109 (R): N 121.726 121.726 118.845 2.881 RESID 109 (R): HA 4.006 4.006 4.033 -0.027 RESID 109 (R): C 177.785 177.785 178.266 -0.481 RESID 109 (R): CA 59.342 59.342 59.133 0.209 RESID 109 (R): CB 29.798 29.798 29.622 0.176 RESID 109 (R): H 7.865 7.865 8.875 -1.010 RESID 110 (L): N 121.486 121.486 118.743 2.743 RESID 110 (L): HA 4.094 4.094 4.189 -0.095 RESID 110 (L): C 178.537 178.537 178.101 0.436 RESID 110 (L): CA 57.841 57.841 57.410 0.431 RESID 110 (L): CB 40.821 40.821 41.708 -0.887 RESID 110 (L): H 7.338 7.338 7.512 -0.174 RESID 111 (F): N 115.883 115.883 119.835 -3.952 RESID 111 (F): HA 4.316 4.316 4.082 0.234 RESID 111 (F): C 175.369 175.369 177.622 -2.253 RESID 111 (F): CA 59.079 59.079 61.514 -2.434 RESID 111 (F): CB 38.511 38.511 38.572 -0.061 RESID 111 (F): H 7.584 7.584 8.767 -1.183 RESID 112 (S): N 111.693 111.693 113.079 -1.386 RESID 112 (S): HA 4.329 4.329 4.398 -0.069 RESID 112 (S): C 173.353 173.353 174.944 -1.591 RESID 112 (S): CA 59.050 59.050 59.083 -0.033 RESID 112 (S): CB 63.841 63.841 63.118 0.723 RESID 112 (S): H 7.554 7.554 8.308 -0.754 RESID 113 (G): N 109.665 109.665 107.679 1.986 RESID 113 (G): C 173.407 173.407 173.746 -0.339 RESID 113 (G): CA 45.374 45.374 45.141 0.234 RESID 113 (G): H 7.781 7.781 7.677 0.104 RESID 114 (E): N 121.028 121.028 121.165 -0.137 RESID 114 (E): HA 4.002 4.002 4.355 -0.353 RESID 114 (E): C 175.971 175.971 177.239 -1.268 RESID 114 (E): CA 58.310 58.310 55.888 2.422 RESID 114 (E): CB 30.164 30.164 30.090 0.074 RESID 114 (E): H 8.414 8.414 8.257 0.157 RESID 115 (Y): N 118.828 118.828 117.206 1.622 RESID 115 (Y): HA 4.312 4.312 4.573 -0.261 RESID 115 (Y): C 175.248 175.248 178.349 -3.101 RESID 115 (Y): CA 59.734 59.734 59.399 0.335 RESID 115 (Y): CB 38.371 38.371 37.965 0.406 RESID 115 (Y): H 7.939 7.939 7.520 0.419 RESID 116 (I): N 120.412 120.412 121.324 -0.912 RESID 116 (I): HA 3.743 3.743 3.555 0.188 RESID 116 (I): C 175.591 175.591 177.998 -2.407 RESID 116 (I): CA 62.136 62.136 64.506 -2.370 RESID 116 (I): CB 37.227 37.227 36.650 0.577 RESID 116 (I): H 7.892 7.892 8.055 -0.163 RESID 117 (S): N 117.142 117.142 114.408 2.734 RESID 117 (S): HA 4.141 4.141 4.091 0.050 RESID 117 (S): C 174.795 174.795 177.021 -2.226 RESID 117 (S): CA 60.437 60.437 62.096 -1.659 RESID 117 (S): CB 62.987 62.987 62.236 0.751 RESID 117 (S): H 8.127 8.127 8.843 -0.716 RESID 118 (T): N 115.779 115.779 115.468 0.311 RESID 118 (T): HA 3.987 3.987 4.052 -0.065 RESID 118 (T): C 174.025 174.025 175.753 -1.728 RESID 118 (T): CA 64.026 64.026 64.432 -0.406 RESID 118 (T): CB 68.953 68.953 68.678 0.275 RESID 118 (T): H 7.872 7.872 7.486 0.386 RESID 119 (L): N 122.845 122.845 121.138 1.707 RESID 119 (L): HA 4.048 4.048 3.902 0.146 RESID 119 (L): C 176.246 176.246 178.339 -2.093 RESID 119 (L): CA 56.081 56.081 57.740 -1.659 RESID 119 (L): CB 42.205 42.205 42.273 -0.068 RESID 119 (L): H 7.679 7.679 8.040 -0.361 RESID 120 (M): N 117.447 117.447 112.212 5.235 RESID 120 (M): HA 4.243 4.243 4.518 -0.275 RESID 120 (M): C 174.594 174.594 176.923 -2.329 RESID 120 (M): CA 55.470 55.470 57.568 -2.098 RESID 120 (M): CB 32.606 32.606 33.117 -0.512 RESID 120 (M): H 7.812 7.812 8.247 -0.435 RESID 121 (K): N 121.578 121.578 119.373 2.205 RESID 121 (K): HA 4.235 4.235 4.234 0.001 RESID 121 (K): C 174.539 174.539 176.545 -2.006 RESID 121 (K): CA 56.481 56.481 57.329 -0.848 RESID 121 (K): CB 32.966 32.966 33.299 -0.333 RESID 121 (K): H 7.790 7.790 8.004 -0.214 N HA C CA CB H RESID 3 (E): -1.287 -0.446 -0.611 1.725 2.251 -0.100 RESID 4 (Y): -3.863 0.255 -1.210 -3.033 -0.207 -0.331 RESID 5 (S): 5.143 -0.430 0.105 1.643 -3.244 -0.265 RESID 6 (P): ----- -0.104 ----- 0.727 0.064 ----- RESID 8 (R): ----- -0.354 ----- -0.396 0.636 ----- RESID 9 (H): -1.376 -0.015 -1.208 -0.793 0.543 -0.495 RESID 10 (D): 1.598 -0.351 -2.119 -0.563 -0.248 -0.647 RESID 11 (V): -1.971 -0.611 -2.462 -0.646 -0.347 0.112 RESID 12 (A): 0.450 -0.090 -0.387 -0.179 -0.290 -0.969 RESID 13 (Q): 0.983 0.040 -2.588 -1.149 -0.579 -0.681 RESID 14 (L): -0.350 -0.724 -1.860 -0.561 -0.087 -1.166 RESID 15 (K): 1.032 -0.598 -2.566 0.750 0.771 0.084 RESID 16 (F): -2.251 0.048 -0.085 0.568 -0.052 -1.027 RESID 17 (L): 1.789 -0.307 -1.194 -0.605 1.102 -0.264 RESID 18 (C): -3.460 0.479 0.138 1.759 0.719 0.300 RESID 19 (E): 3.620 -0.117 -2.816 -0.264 -0.273 -0.036 RESID 20 (S): 0.781 0.026 -1.886 -0.312 -0.433 -0.379 RESID 21 (L): -2.744 -0.153 -2.359 -0.490 -0.523 -0.662 RESID 22 (Y): -0.052 0.080 -2.313 0.459 -0.795 -1.648 RESID 23 (D): -0.696 -0.274 -0.003 -0.823 -0.969 -0.228 RESID 24 (E): 1.465 -0.103 -0.680 -0.463 -0.537 0.052 RESID 25 (G): 2.276 ----- -2.492 0.021 ----- -0.397 RESID 26 (I): -0.617 0.103 -0.409 -1.179 -0.938 0.226 RESID 27 (A): 0.600 -0.125 -0.454 -0.315 -0.614 -0.052 RESID 28 (T): 2.546 -0.643 -2.758 0.979 -0.902 -0.355 RESID 29 (L): 0.731 -0.408 -1.090 -0.425 0.312 -0.965 RESID 30 (G): ----- ----- ----- 0.461 ----- ----- RESID 31 (D): 0.253 -0.103 0.464 0.660 -1.572 0.493 RESID 32 (S): -2.038 -0.344 3.434 0.292 1.863 -0.467 RESID 33 (H): ----- -0.124 ----- -2.804 -0.291 ----- RESID 34 (H): 2.281 -0.035 ----- 0.328 -0.302 -0.623 RESID 35 (G): 2.633 ----- -1.122 -0.605 ----- -0.866 RESID 36 (W): 2.117 -0.279 -0.559 -0.673 -1.605 -0.126 RESID 37 (V): 10.651 -0.714 -0.586 2.407 -1.748 0.118 RESID 38 (N): 2.515 -0.597 -2.173 1.385 2.153 -1.042 RESID 39 (D): -0.784 0.081 -2.942 -2.401 -0.569 -0.354 RESID 40 (P): ----- -0.371 ----- -0.560 0.729 ----- RESID 41 (T): 1.771 -0.242 -1.023 0.799 0.174 -0.243 RESID 42 (S): 0.996 -0.229 -3.140 0.757 -0.403 -0.131 RESID 43 (A): -3.340 0.061 -0.225 -0.363 0.111 -0.202 RESID 44 (V): -2.274 0.124 -0.903 -0.449 0.625 -0.070 RESID 45 (N): 4.286 0.427 -1.671 0.490 -0.425 0.430 RESID 46 (L): 1.475 0.066 -0.818 -0.476 -0.858 -0.350 RESID 47 (Q): 0.440 0.091 -1.050 -0.754 -0.498 -0.186 RESID 48 (L): 2.566 -0.104 -1.412 -0.947 0.036 -0.942 RESID 49 (N): 0.284 -0.142 -0.705 -0.764 -0.497 -0.672 RESID 50 (D): 0.145 -0.169 -1.135 0.079 -0.495 -0.622 RESID 51 (L): 3.996 -0.160 -1.615 0.244 -0.143 -0.724 RESID 52 (I): -0.127 -0.309 -1.681 0.331 0.814 -0.694 RESID 53 (E): -2.109 -0.077 -0.753 -0.504 -0.019 -0.033 RESID 54 (H): -0.734 -0.072 -0.948 -0.585 0.189 -0.039 RESID 55 (I): 0.986 -0.414 -1.405 0.299 -0.727 -0.217 RESID 56 (A): 0.310 -0.091 -0.004 -0.031 -0.556 0.330 RESID 57 (S): -1.552 -0.042 -1.090 0.529 0.142 -0.832 RESID 58 (F): 0.080 -0.389 -0.732 0.817 0.148 -0.411 RESID 59 (V): -0.249 0.357 -2.610 -1.055 -0.093 0.246 RESID 60 (M): 1.178 0.159 -0.827 -0.541 -0.558 -0.745 RESID 61 (S): -1.603 -0.050 ----- 0.204 0.055 -0.549 RESID 62 (F): 2.520 -0.272 ----- -0.250 1.528 0.302 RESID 63 (K): -1.627 0.005 -1.887 -0.435 0.729 -0.051 RESID 64 (I): -1.970 -0.200 -1.687 -1.026 0.212 -0.996 RESID 65 (K): 1.389 -0.608 -2.025 1.388 -0.225 -0.614 RESID 66 (Y): -5.995 0.030 -1.546 -0.030 -1.396 -0.620 RESID 67 (P): ----- -0.007 ----- -0.339 -0.238 ----- RESID 68 (D): 0.989 0.250 -1.079 -0.777 -0.220 -0.106 RESID 69 (D): 3.763 0.611 -3.131 0.208 -0.686 -0.022 RESID 70 (G): -1.320 ----- -1.673 -0.194 ----- 0.148 RESID 71 (D): -2.594 -0.406 -1.589 -0.146 -1.004 0.555 RESID 72 (L): -1.058 -0.209 -1.588 -0.366 -0.096 -0.574 RESID 73 (S): -1.352 -0.390 -1.990 0.013 -0.459 -0.098 RESID 74 (E): -2.982 -0.291 -0.655 0.062 -0.142 -0.075 RESID 75 (L): 0.862 0.170 -1.232 -0.162 0.420 -0.353 RESID 76 (V): 0.119 0.304 -0.591 0.017 -0.034 -0.470 RESID 77 (E): -1.200 0.040 -1.348 0.980 0.022 -0.288 RESID 78 (E): 2.385 0.030 -2.598 -0.168 0.222 -0.703 RESID 79 (Y): 0.348 -0.207 0.289 0.333 1.106 -0.324 RESID 80 (L): 1.429 -0.220 -1.628 0.359 -0.517 0.825 RESID 81 (D): 2.268 0.119 -0.504 -0.679 -0.162 -0.496 RESID 82 (D): 0.848 -0.034 -0.570 0.006 0.138 0.365 RESID 83 (T): 0.607 -0.058 -2.553 0.021 -1.040 -0.659 RESID 84 (Y): -0.691 -0.509 0.018 0.653 0.015 -0.297 RESID 85 (T): 0.188 -0.472 -2.048 0.072 -0.089 0.188 RESID 86 (L): -0.668 -0.291 -3.411 0.402 1.316 -1.199 RESID 87 (F): -5.007 -0.199 -3.597 0.965 1.066 -0.962 RESID 88 (S): -1.371 -0.020 -2.058 -1.300 0.115 -0.339 RESID 89 (S): -1.239 0.076 -1.367 -0.721 0.715 -0.694 RESID 90 (Y): -2.587 -0.134 -1.808 3.817 1.171 -0.025 RESID 91 (G): -1.841 ----- -2.615 0.204 ----- -0.379 RESID 92 (I): -1.700 0.151 -2.221 -0.247 1.552 -0.442 RESID 93 (N): -0.542 0.002 -1.974 -1.068 -0.447 -0.487 RESID 94 (D): -3.481 0.014 ----- -0.135 -0.416 -0.319 RESID 95 (P): ----- -0.118 ----- 0.418 -0.423 ----- RESID 96 (E): -0.240 -0.177 -1.195 0.715 0.091 -0.440 RESID 97 (L): 2.231 0.189 -1.874 -0.146 -0.001 -0.724 RESID 98 (Q): 0.506 -0.055 -1.008 0.016 0.096 -0.419 RESID 99 (R): -1.921 -0.165 -2.314 -0.043 0.343 0.177 RESID 100 (W): -2.342 -0.340 -2.542 0.779 -0.266 -0.892 RESID 101 (Q): -1.296 -0.430 -1.473 -0.257 -0.171 -0.493 RESID 102 (K): -0.196 -0.099 -0.759 -0.387 -0.465 -0.296 RESID 103 (T): 4.879 -0.301 -2.243 -0.414 -1.077 0.192 RESID 104 (K): 1.555 -0.771 -1.687 1.501 -0.566 0.298 RESID 105 (E): -1.173 -0.093 -0.787 -0.292 -0.131 0.579 RESID 106 (R): 0.828 -0.302 -1.488 0.800 0.814 -0.344 RESID 107 (L): 0.547 -0.388 -2.577 -0.959 -1.289 0.313 RESID 108 (F): -1.499 -0.329 -0.363 0.038 -1.258 0.048 RESID 109 (R): 2.881 -0.027 -0.481 0.209 0.176 -1.010 RESID 110 (L): 2.743 -0.095 0.436 0.431 -0.887 -0.174 RESID 111 (F): -3.952 0.234 -2.253 -2.434 -0.061 -1.183 RESID 112 (S): -1.386 -0.069 -1.591 -0.033 0.723 -0.754 RESID 113 (G): 1.986 ----- -0.339 0.234 ----- 0.104 RESID 114 (E): -0.137 -0.353 -1.268 2.422 0.074 0.157 RESID 115 (Y): 1.622 -0.261 -3.101 0.335 0.406 0.419 RESID 116 (I): -0.912 0.188 -2.407 -2.370 0.577 -0.163 RESID 117 (S): 2.734 0.050 -2.226 -1.659 0.751 -0.716 RESID 118 (T): 0.311 -0.065 -1.728 -0.406 0.275 0.386 RESID 119 (L): 1.707 0.146 -2.093 -1.659 -0.068 -0.361 RESID 120 (M): 5.235 -0.275 -2.329 -2.098 -0.512 -0.435 RESID 121 (K): 2.205 0.001 -2.006 -0.848 -0.333 -0.214 DATA CS_STAT_INFO N RMS: 2.347 ppm Count: 112 Average Difference: -0.222 +/- 2.347 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 125 Average Difference: 0.131 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.752 ppm Count: 108 Average Difference: 1.422 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 119 Average Difference: 0.099 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 0.802 ppm Count: 113 Average Difference: 0.090 +/- 0.800 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 112 Average Difference: 0.311 +/- 0.450 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 122.756 0.193 RESID 2 (D): HA 4.444 4.444 4.828 -0.384 RESID 2 (D): C 174.891 174.891 175.567 -0.676 RESID 2 (D): CA 53.622 53.622 54.249 -0.627 RESID 2 (D): CB 41.319 41.319 42.060 -0.741 RESID 2 (D): H 8.386 8.386 8.329 0.057 RESID 3 (E): N 119.296 119.296 125.162 -5.866 RESID 3 (E): HA 3.864 3.864 4.370 -0.506 RESID 3 (E): C 175.006 175.006 175.967 -0.961 RESID 3 (E): CA 58.073 58.073 56.373 1.700 RESID 3 (E): CB 29.567 29.567 29.391 0.176 RESID 3 (E): H 8.601 8.601 8.671 -0.070 RESID 4 (Y): N 118.038 118.038 124.939 -6.901 RESID 4 (Y): HA 4.453 4.453 4.225 0.228 RESID 4 (Y): C 174.761 174.761 175.608 -0.847 RESID 4 (Y): CA 57.574 57.574 60.183 -2.609 RESID 4 (Y): CB 38.995 38.995 38.855 0.140 RESID 4 (Y): H 8.049 8.049 8.295 -0.246 RESID 5 (S): N 118.519 118.519 111.374 7.145 RESID 5 (S): HA 4.444 4.444 4.804 -0.360 RESID 5 (S): C 171.907 171.907 172.119 -0.212 RESID 5 (S): CA 57.173 57.173 55.256 1.917 RESID 5 (S): CB 62.104 62.104 64.715 -2.611 RESID 5 (S): H 7.759 7.759 7.968 -0.209 RESID 6 (P): HA 4.444 4.444 4.505 -0.061 RESID 6 (P): CA 63.597 63.597 62.774 0.823 RESID 6 (P): CB 32.048 32.048 32.441 -0.393 RESID 8 (R): HA 3.788 3.788 3.944 -0.156 RESID 8 (R): CA 59.500 59.500 60.151 -0.652 RESID 8 (R): CB 29.581 29.581 29.876 -0.295 RESID 9 (H): N 118.064 118.064 117.873 0.191 RESID 9 (H): HA 4.282 4.282 4.437 -0.155 RESID 9 (H): C 176.264 176.264 177.590 -1.326 RESID 9 (H): CA 59.043 59.043 60.092 -1.049 RESID 9 (H): CB 30.389 30.389 29.988 0.401 RESID 9 (H): H 7.291 7.291 8.214 -0.923 RESID 10 (D): N 122.089 122.089 121.110 0.979 RESID 10 (D): HA 4.583 4.583 4.831 -0.248 RESID 10 (D): C 177.261 177.261 179.032 -1.771 RESID 10 (D): CA 57.872 57.872 58.831 -0.959 RESID 10 (D): CB 40.569 40.569 40.935 -0.366 RESID 10 (D): H 8.221 8.221 8.507 -0.286 RESID 11 (V): N 119.318 119.318 120.642 -1.324 RESID 11 (V): HA 3.487 3.487 3.833 -0.346 RESID 11 (V): C 175.661 175.661 177.785 -2.124 RESID 11 (V): CA 66.879 66.879 67.427 -0.548 RESID 11 (V): CB 31.426 31.426 31.685 -0.259 RESID 11 (V): H 8.850 8.850 8.637 0.213 RESID 12 (A): N 121.749 121.749 122.224 -0.475 RESID 12 (A): HA 3.769 3.769 3.463 0.306 RESID 12 (A): C 179.484 179.484 179.248 0.236 RESID 12 (A): CA 55.268 55.268 55.412 -0.144 RESID 12 (A): CB 17.742 17.742 17.849 -0.107 RESID 12 (A): H 7.676 7.676 8.558 -0.882 RESID 13 (Q): N 119.544 119.544 118.479 1.065 RESID 13 (Q): HA 4.007 4.007 4.073 -0.066 RESID 13 (Q): C 176.075 176.075 178.306 -2.231 RESID 13 (Q): CA 58.232 58.232 59.522 -1.290 RESID 13 (Q): CB 27.750 27.750 28.486 -0.736 RESID 13 (Q): H 8.151 8.151 8.773 -0.622 RESID 14 (L): N 121.127 121.127 120.671 0.456 RESID 14 (L): HA 3.556 3.556 3.634 -0.078 RESID 14 (L): C 176.935 176.935 178.502 -1.567 RESID 14 (L): CA 57.724 57.724 57.644 0.080 RESID 14 (L): CB 41.687 41.687 41.179 0.508 RESID 14 (L): H 7.889 7.889 8.400 -0.511 RESID 15 (K): N 120.458 120.458 120.036 0.422 RESID 15 (K): HA 2.662 2.662 2.801 -0.139 RESID 15 (K): C 176.022 176.022 178.363 -2.341 RESID 15 (K): CA 60.038 60.038 58.227 1.811 RESID 15 (K): CB 32.211 32.211 31.078 1.133 RESID 15 (K): H 8.174 8.174 8.114 0.060 RESID 16 (F): N 119.257 119.257 118.332 0.925 RESID 16 (F): HA 4.187 4.187 4.100 0.087 RESID 16 (F): C 177.917 177.917 178.163 -0.246 RESID 16 (F): CA 60.330 60.330 61.196 -0.866 RESID 16 (F): CB 38.494 38.494 38.045 0.449 RESID 16 (F): H 7.855 7.855 7.991 -0.136 RESID 17 (L): N 121.489 121.489 119.806 1.683 RESID 17 (L): HA 3.598 3.598 3.814 -0.216 RESID 17 (L): C 177.988 177.988 178.856 -0.868 RESID 17 (L): CA 57.962 57.962 58.500 -0.538 RESID 17 (L): CB 41.698 41.698 41.216 0.482 RESID 17 (L): H 8.560 8.560 8.752 -0.192 RESID 18 (C): N 116.216 116.216 118.285 -2.069 RESID 18 (C): HA 4.235 4.235 4.112 0.123 RESID 18 (C): C 176.987 176.987 177.553 -0.566 RESID 18 (C): CA 65.574 65.574 63.627 1.947 RESID 18 (C): CB 27.304 27.304 25.691 1.613 RESID 18 (C): H 8.194 8.194 8.383 -0.189 RESID 19 (E): N 123.947 123.947 120.908 3.039 RESID 19 (E): HA 3.885 3.885 4.312 -0.427 RESID 19 (E): C 176.436 176.436 179.396 -2.960 RESID 19 (E): CA 59.886 59.886 60.147 -0.260 RESID 19 (E): CB 29.281 29.281 29.494 -0.213 RESID 19 (E): H 8.842 8.842 8.873 -0.031 RESID 20 (S): N 116.500 116.500 116.203 0.297 RESID 20 (S): HA 4.056 4.056 4.228 -0.172 RESID 20 (S): C 174.835 174.835 176.691 -1.856 RESID 20 (S): CA 61.729 61.729 62.007 -0.278 RESID 20 (S): CB 62.360 62.360 62.761 -0.401 RESID 20 (S): H 8.198 8.198 8.703 -0.505 RESID 21 (L): N 121.186 121.186 123.659 -2.473 RESID 21 (L): HA 3.911 3.911 4.040 -0.129 RESID 21 (L): C 175.905 175.905 178.040 -2.135 RESID 21 (L): CA 57.953 57.953 58.637 -0.684 RESID 21 (L): CB 41.609 41.609 41.972 -0.363 RESID 21 (L): H 7.970 7.970 8.577 -0.607 RESID 22 (Y): N 119.690 119.690 120.319 -0.629 RESID 22 (Y): HA 4.318 4.318 4.393 -0.075 RESID 22 (Y): C 175.453 175.453 177.604 -2.151 RESID 22 (Y): CA 62.240 62.240 61.231 1.009 RESID 22 (Y): CB 37.143 37.143 38.041 -0.898 RESID 22 (Y): H 7.473 7.473 8.862 -1.389 RESID 23 (D): N 118.291 118.291 119.065 -0.774 RESID 23 (D): HA 4.047 4.047 4.119 -0.072 RESID 23 (D): C 178.796 178.796 178.623 0.173 RESID 23 (D): CA 57.284 57.284 58.015 -0.731 RESID 23 (D): CB 39.883 39.883 40.814 -0.931 RESID 23 (D): H 8.249 8.249 8.470 -0.221 RESID 24 (E): N 120.605 120.605 119.470 1.135 RESID 24 (E): HA 3.931 3.931 3.971 -0.040 RESID 24 (E): C 178.457 178.457 179.220 -0.763 RESID 24 (E): CA 58.561 58.561 59.295 -0.734 RESID 24 (E): CB 28.922 28.922 29.298 -0.376 RESID 24 (E): H 8.347 8.347 8.553 -0.206 RESID 25 (G): N 111.777 111.777 108.984 2.793 RESID 25 (G): C 173.906 173.906 176.760 -2.854 RESID 25 (G): CA 47.468 47.468 47.559 -0.091 RESID 25 (G): H 8.701 8.701 9.072 -0.371 RESID 26 (I): N 122.263 122.263 122.925 -0.662 RESID 26 (I): HA 3.757 3.757 3.760 -0.003 RESID 26 (I): C 178.116 178.116 178.265 -0.149 RESID 26 (I): CA 62.231 62.231 63.141 -0.910 RESID 26 (I): CB 35.688 35.688 36.610 -0.922 RESID 26 (I): H 8.717 8.717 8.476 0.240 RESID 27 (A): N 122.092 122.092 121.533 0.559 RESID 27 (A): HA 3.960 3.960 4.054 -0.094 RESID 27 (A): C 178.428 178.428 178.522 -0.094 RESID 27 (A): CA 54.493 54.493 54.937 -0.444 RESID 27 (A): CB 18.050 18.050 18.589 -0.539 RESID 27 (A): H 7.672 7.672 8.169 -0.497 RESID 28 (T): N 115.031 115.031 112.714 2.317 RESID 28 (T): HA 3.734 3.734 4.337 -0.603 RESID 28 (T): C 174.403 174.403 176.304 -1.901 RESID 28 (T): CA 65.750 65.750 64.583 1.167 RESID 28 (T): CB 68.530 68.530 69.826 -1.296 RESID 28 (T): H 7.554 7.554 8.199 -0.645 RESID 29 (L): N 121.356 121.356 118.577 2.779 RESID 29 (L): HA 3.810 3.810 4.357 -0.547 RESID 29 (L): C 176.694 176.694 178.116 -1.422 RESID 29 (L): CA 56.494 56.494 55.955 0.539 RESID 29 (L): CB 42.179 42.179 42.248 -0.069 RESID 29 (L): H 7.580 7.580 8.261 -0.681 RESID 30 (G): CA 44.903 44.903 44.683 0.220 RESID 31 (D): N 119.983 119.983 123.500 -3.517 RESID 31 (D): HA 4.563 4.563 4.770 -0.207 RESID 31 (D): C 175.609 175.609 174.875 0.734 RESID 31 (D): CA 53.883 53.883 53.466 0.417 RESID 31 (D): CB 41.558 41.558 43.459 -1.901 RESID 31 (D): H 8.017 8.017 7.908 0.109 RESID 32 (S): N 118.027 118.027 117.438 0.589 RESID 32 (S): HA 4.191 4.191 4.645 -0.454 RESID 32 (S): C 178.747 178.747 173.677 5.070 RESID 32 (S): CA 59.247 59.247 58.086 1.161 RESID 32 (S): CB 63.224 63.224 62.778 0.446 RESID 32 (S): H 8.284 8.284 8.154 0.130 RESID 33 (H): HA 4.345 4.345 4.346 -0.001 RESID 33 (H): CA 57.029 57.029 58.492 -1.463 RESID 33 (H): CB 29.559 29.559 30.015 -0.456 RESID 34 (H): N 117.885 117.885 115.378 2.507 RESID 34 (H): HA 4.484 4.484 4.536 -0.052 RESID 34 (H): CA 55.947 55.947 54.744 1.203 RESID 34 (H): CB 29.767 29.767 29.669 0.098 RESID 34 (H): H 7.896 7.896 7.919 -0.023 RESID 35 (G): N 108.681 108.681 108.106 0.575 RESID 35 (G): C 172.466 172.466 174.624 -2.158 RESID 35 (G): CA 45.299 45.299 45.488 -0.189 RESID 35 (G): H 7.864 7.864 8.225 -0.361 RESID 36 (W): N 120.973 120.973 119.555 1.418 RESID 36 (W): HA 4.494 4.494 4.656 -0.162 RESID 36 (W): C 174.594 174.594 176.824 -2.230 RESID 36 (W): CA 57.866 57.866 56.346 1.520 RESID 36 (W): CB 29.587 29.587 29.829 -0.242 RESID 36 (W): H 7.809 7.809 7.629 0.180 RESID 37 (V): N 122.778 122.778 117.228 5.550 RESID 37 (V): HA 3.787 3.787 4.218 -0.431 RESID 37 (V): C 173.396 173.396 175.339 -1.943 RESID 37 (V): CA 61.284 61.284 61.428 -0.144 RESID 37 (V): CB 33.534 33.534 33.020 0.514 RESID 37 (V): H 7.712 7.712 8.135 -0.423 RESID 38 (N): N 121.869 121.869 121.270 0.599 RESID 38 (N): HA 4.235 4.235 4.757 -0.522 RESID 38 (N): C 172.186 172.186 173.911 -1.725 RESID 38 (N): CA 54.070 54.070 53.307 0.763 RESID 38 (N): CB 40.629 40.629 39.168 1.461 RESID 38 (N): H 7.768 7.768 8.791 -1.023 RESID 39 (D): N 123.332 123.332 125.588 -2.256 RESID 39 (D): HA 4.859 4.859 4.465 0.394 RESID 39 (D): C 173.301 173.301 175.965 -2.664 RESID 39 (D): CA 49.860 49.860 51.932 -2.072 RESID 39 (D): CB 41.708 41.708 42.059 -0.351 RESID 39 (D): H 8.300 8.300 8.257 0.043 RESID 40 (P): HA 4.156 4.156 4.350 -0.194 RESID 40 (P): CA 63.934 63.934 64.371 -0.437 RESID 40 (P): CB 32.892 32.892 31.840 1.052 RESID 41 (T): N 107.824 107.824 112.562 -4.738 RESID 41 (T): HA 4.191 4.191 4.093 0.098 RESID 41 (T): C 173.405 173.405 174.952 -1.547 RESID 41 (T): CA 61.283 61.283 63.380 -2.097 RESID 41 (T): CB 69.351 69.351 68.886 0.465 RESID 41 (T): H 7.923 7.923 8.037 -0.114 RESID 42 (S): N 118.745 118.745 117.935 0.810 RESID 42 (S): HA 4.187 4.187 4.219 -0.032 RESID 42 (S): C 172.750 172.750 175.714 -2.964 RESID 42 (S): CA 58.320 58.320 58.661 -0.341 RESID 42 (S): CB 64.569 64.569 63.721 0.848 RESID 42 (S): H 7.705 7.705 7.522 0.183 RESID 43 (A): N 124.591 124.591 130.341 -5.750 RESID 43 (A): HA 3.960 3.960 3.901 0.059 RESID 43 (A): C 178.795 178.795 179.430 -0.635 RESID 43 (A): CA 55.136 55.136 55.242 -0.106 RESID 43 (A): CB 18.144 18.144 18.497 -0.353 RESID 43 (A): H 8.540 8.540 8.825 -0.285 RESID 44 (V): N 115.734 115.734 119.069 -3.335 RESID 44 (V): HA 3.719 3.719 3.619 0.100 RESID 44 (V): C 176.057 176.057 177.214 -1.157 RESID 44 (V): CA 64.702 64.702 65.887 -1.185 RESID 44 (V): CB 31.735 31.735 31.515 0.220 RESID 44 (V): H 7.836 7.836 8.176 -0.340 RESID 45 (N): N 123.038 123.038 118.131 4.907 RESID 45 (N): HA 4.044 4.044 3.942 0.102 RESID 45 (N): C 176.022 176.022 177.620 -1.598 RESID 45 (N): CA 56.835 56.835 56.059 0.776 RESID 45 (N): CB 37.721 37.721 37.970 -0.249 RESID 45 (N): H 7.709 7.709 7.405 0.304 RESID 46 (L): N 122.005 122.005 120.268 1.737 RESID 46 (L): HA 3.926 3.926 3.966 -0.040 RESID 46 (L): C 178.192 178.192 179.198 -1.006 RESID 46 (L): CA 58.043 58.043 57.623 0.420 RESID 46 (L): CB 40.830 40.830 40.766 0.064 RESID 46 (L): H 8.239 8.239 7.992 0.247 RESID 47 (Q): N 119.394 119.394 119.212 0.182 RESID 47 (Q): HA 3.971 3.971 3.892 0.079 RESID 47 (Q): C 177.762 177.762 178.703 -0.941 RESID 47 (Q): CA 58.691 58.691 59.551 -0.860 RESID 47 (Q): CB 28.127 28.127 28.719 -0.592 RESID 47 (Q): H 7.825 7.825 8.390 -0.565 RESID 48 (L): N 122.808 122.808 119.543 3.265 RESID 48 (L): HA 3.743 3.743 3.748 -0.005 RESID 48 (L): C 177.366 177.366 178.687 -1.321 RESID 48 (L): CA 58.274 58.274 59.075 -0.801 RESID 48 (L): CB 41.459 41.459 41.107 0.352 RESID 48 (L): H 7.625 7.625 8.716 -1.091 RESID 49 (N): N 117.784 117.784 116.625 1.159 RESID 49 (N): HA 4.286 4.286 4.352 -0.066 RESID 49 (N): C 176.893 176.893 177.149 -0.256 RESID 49 (N): CA 56.136 56.136 56.165 -0.029 RESID 49 (N): CB 37.610 37.610 37.687 -0.077 RESID 49 (N): H 7.797 7.797 8.329 -0.532 RESID 50 (D): N 120.887 120.887 121.279 -0.392 RESID 50 (D): HA 4.304 4.304 4.472 -0.168 RESID 50 (D): C 177.452 177.452 178.476 -1.024 RESID 50 (D): CA 57.387 57.387 57.354 0.033 RESID 50 (D): CB 40.590 40.590 40.917 -0.327 RESID 50 (D): H 7.868 7.868 8.174 -0.306 RESID 51 (L): N 123.117 123.117 119.268 3.849 RESID 51 (L): HA 4.158 4.158 4.170 -0.012 RESID 51 (L): C 177.345 177.345 178.812 -1.467 RESID 51 (L): CA 57.964 57.964 58.434 -0.470 RESID 51 (L): CB 41.001 41.001 41.111 -0.110 RESID 51 (L): H 7.627 7.627 8.554 -0.927 RESID 52 (I): N 120.007 120.007 120.613 -0.606 RESID 52 (I): HA 3.367 3.367 3.491 -0.124 RESID 52 (I): C 176.246 176.246 177.928 -1.682 RESID 52 (I): CA 67.020 67.020 66.411 0.609 RESID 52 (I): CB 38.182 38.182 37.376 0.806 RESID 52 (I): H 8.309 8.309 8.817 -0.508 RESID 53 (E): N 117.619 117.619 119.930 -2.311 RESID 53 (E): HA 3.931 3.931 3.919 0.012 RESID 53 (E): C 178.193 178.193 178.823 -0.630 RESID 53 (E): CA 59.453 59.453 60.011 -0.558 RESID 53 (E): CB 29.348 29.348 29.492 -0.144 RESID 53 (E): H 7.965 7.965 7.806 0.159 RESID 54 (H): N 120.335 120.335 119.958 0.377 RESID 54 (H): HA 4.312 4.312 4.349 -0.037 RESID 54 (H): C 177.331 177.331 178.040 -0.709 RESID 54 (H): CA 59.562 59.562 59.269 0.293 RESID 54 (H): CB 30.197 30.197 29.629 0.568 RESID 54 (H): H 8.117 8.117 8.384 -0.267 RESID 55 (I): N 120.694 120.694 119.310 1.384 RESID 55 (I): HA 3.439 3.439 3.601 -0.162 RESID 55 (I): C 176.281 176.281 177.915 -1.634 RESID 55 (I): CA 65.951 65.951 65.326 0.625 RESID 55 (I): CB 37.029 37.029 37.408 -0.379 RESID 55 (I): H 8.655 8.655 8.766 -0.111 RESID 56 (A): N 123.896 123.896 123.072 0.824 RESID 56 (A): HA 3.761 3.761 3.921 -0.160 RESID 56 (A): C 179.581 179.581 179.837 -0.256 RESID 56 (A): CA 55.612 55.612 55.739 -0.126 RESID 56 (A): CB 17.649 17.649 18.020 -0.371 RESID 56 (A): H 9.063 9.063 8.776 0.287 RESID 57 (S): N 114.014 114.014 115.476 -1.462 RESID 57 (S): HA 4.165 4.165 4.173 -0.008 RESID 57 (S): C 175.540 175.540 176.903 -1.363 RESID 57 (S): CA 61.491 61.491 61.961 -0.469 RESID 57 (S): CB 62.640 62.640 63.122 -0.482 RESID 57 (S): H 7.918 7.918 8.528 -0.610 RESID 58 (F): N 125.013 125.013 124.500 0.513 RESID 58 (F): HA 4.018 4.018 4.201 -0.183 RESID 58 (F): C 177.343 177.343 177.647 -0.304 RESID 58 (F): CA 61.676 61.676 62.255 -0.579 RESID 58 (F): CB 39.184 39.184 39.097 0.087 RESID 58 (F): H 8.024 8.024 8.670 -0.646 RESID 59 (V): N 120.373 120.373 120.299 0.074 RESID 59 (V): HA 3.657 3.657 3.521 0.136 RESID 59 (V): C 175.403 175.403 178.097 -2.694 RESID 59 (V): CA 66.102 66.102 67.283 -1.181 RESID 59 (V): CB 31.438 31.438 31.646 -0.208 RESID 59 (V): H 9.263 9.263 9.127 0.136 RESID 60 (M): N 120.360 120.360 119.265 1.095 RESID 60 (M): HA 4.002 4.002 3.957 0.045 RESID 60 (M): C 177.417 177.417 178.666 -1.249 RESID 60 (M): CA 59.396 59.396 59.750 -0.354 RESID 60 (M): CB 31.986 31.986 32.431 -0.445 RESID 60 (M): H 7.826 7.826 8.385 -0.559 RESID 61 (S): N 113.289 113.289 114.813 -1.524 RESID 61 (S): HA 4.035 4.035 4.072 -0.037 RESID 61 (S): CA 61.619 61.619 61.653 -0.034 RESID 61 (S): CB 62.600 62.600 63.068 -0.468 RESID 61 (S): H 7.230 7.230 8.221 -0.991 RESID 62 (F): N 126.395 126.395 123.379 3.016 RESID 62 (F): HA 3.641 3.641 3.978 -0.337 RESID 62 (F): CA 61.944 61.944 61.862 0.082 RESID 62 (F): CB 40.462 40.462 39.012 1.450 RESID 62 (F): H 8.681 8.681 8.790 -0.109 RESID 63 (K): N 116.676 116.676 118.156 -1.480 RESID 63 (K): HA 4.032 4.032 4.369 -0.337 RESID 63 (K): C 177.262 177.262 178.759 -1.497 RESID 63 (K): CA 58.688 58.688 59.230 -0.542 RESID 63 (K): CB 32.849 32.849 32.253 0.596 RESID 63 (K): H 8.585 8.585 8.680 -0.095 RESID 64 (I): N 117.020 117.020 117.959 -0.939 RESID 64 (I): HA 3.523 3.523 3.845 -0.322 RESID 64 (I): C 176.151 176.151 177.710 -1.559 RESID 64 (I): CA 62.993 62.993 63.641 -0.648 RESID 64 (I): CB 38.177 38.177 37.673 0.504 RESID 64 (I): H 6.751 6.751 7.188 -0.437 RESID 65 (K): N 120.165 120.165 118.087 2.078 RESID 65 (K): HA 3.439 3.439 4.067 -0.628 RESID 65 (K): C 175.133 175.133 176.357 -1.224 RESID 65 (K): CA 58.955 58.955 58.922 0.034 RESID 65 (K): CB 32.957 32.957 33.631 -0.674 RESID 65 (K): H 7.058 7.058 7.843 -0.785 RESID 66 (Y): N 115.421 115.421 118.002 -2.581 RESID 66 (Y): HA 4.888 4.888 4.676 0.212 RESID 66 (Y): C 173.061 173.061 172.757 0.304 RESID 66 (Y): CA 54.529 54.529 55.309 -0.780 RESID 66 (Y): CB 36.669 36.669 41.361 -4.692 RESID 66 (Y): H 7.784 7.784 7.976 -0.192 RESID 67 (P): HA 4.357 4.357 4.607 -0.250 RESID 67 (P): CA 64.510 64.510 64.080 0.430 RESID 67 (P): CB 31.905 31.905 32.377 -0.472 RESID 68 (D): N 117.110 117.110 119.041 -1.931 RESID 68 (D): HA 4.727 4.727 4.540 0.187 RESID 68 (D): C 175.024 175.024 177.142 -2.118 RESID 68 (D): CA 54.743 54.743 54.894 -0.151 RESID 68 (D): CB 40.494 40.494 40.042 0.452 RESID 68 (D): H 8.548 8.548 8.177 0.371 RESID 69 (D): N 122.994 122.994 117.947 5.047 RESID 69 (D): HA 4.991 4.991 4.579 0.412 RESID 69 (D): C 174.782 174.782 178.196 -3.414 RESID 69 (D): CA 54.315 54.315 55.342 -1.027 RESID 69 (D): CB 40.163 40.163 40.364 -0.201 RESID 69 (D): H 7.545 7.545 8.068 -0.523 RESID 70 (G): N 107.712 107.712 109.029 -1.317 RESID 70 (G): C 173.987 173.987 175.830 -1.843 RESID 70 (G): CA 47.332 47.332 47.516 -0.184 RESID 70 (G): H 7.879 7.879 7.825 0.054 RESID 71 (D): N 119.785 119.785 120.305 -0.520 RESID 71 (D): HA 4.195 4.195 4.421 -0.226 RESID 71 (D): C 177.114 177.114 178.104 -0.990 RESID 71 (D): CA 57.052 57.052 56.790 0.262 RESID 71 (D): CB 39.345 39.345 40.777 -1.432 RESID 71 (D): H 8.447 8.447 7.539 0.908 RESID 72 (L): N 119.776 119.776 121.023 -1.247 RESID 72 (L): HA 3.867 3.867 3.999 -0.132 RESID 72 (L): C 176.531 176.531 178.370 -1.839 RESID 72 (L): CA 57.452 57.452 57.712 -0.260 RESID 72 (L): CB 41.735 41.735 41.834 -0.098 RESID 72 (L): H 7.562 7.562 7.218 0.344 RESID 73 (S): N 113.964 113.964 114.718 -0.754 RESID 73 (S): HA 3.605 3.605 4.097 -0.492 RESID 73 (S): C 174.610 174.610 176.667 -2.057 RESID 73 (S): CA 62.161 62.161 61.930 0.231 RESID 73 (S): CB 62.158 62.158 62.454 -0.296 RESID 73 (S): H 8.050 8.050 8.654 -0.604 RESID 74 (E): N 119.742 119.742 121.504 -1.762 RESID 74 (E): HA 4.071 4.071 4.040 0.031 RESID 74 (E): C 178.089 178.089 179.075 -0.986 RESID 74 (E): CA 59.102 59.102 59.583 -0.481 RESID 74 (E): CB 29.213 29.213 29.505 -0.292 RESID 74 (E): H 8.623 8.623 7.755 0.868 RESID 75 (L): N 122.325 122.325 119.344 2.981 RESID 75 (L): HA 4.243 4.243 4.293 -0.050 RESID 75 (L): C 177.962 177.962 178.784 -0.822 RESID 75 (L): CA 57.380 57.380 57.235 0.145 RESID 75 (L): CB 41.404 41.404 41.554 -0.151 RESID 75 (L): H 7.255 7.255 7.591 -0.336 RESID 76 (V): N 119.514 119.514 121.582 -2.068 RESID 76 (V): HA 3.587 3.587 3.700 -0.113 RESID 76 (V): C 176.909 176.909 178.374 -1.465 RESID 76 (V): CA 67.260 67.260 67.608 -0.348 RESID 76 (V): CB 30.943 30.943 31.349 -0.406 RESID 76 (V): H 8.235 8.235 8.813 -0.578 RESID 77 (E): N 118.692 118.692 118.861 -0.169 RESID 77 (E): HA 3.739 3.739 3.912 -0.173 RESID 77 (E): C 177.692 177.692 178.902 -1.210 RESID 77 (E): CA 61.007 61.007 60.066 0.941 RESID 77 (E): CB 29.157 29.157 29.153 0.004 RESID 77 (E): H 8.204 8.204 8.957 -0.753 RESID 78 (E): N 121.945 121.945 120.565 1.380 RESID 78 (E): HA 4.028 4.028 4.030 -0.002 RESID 78 (E): C 176.559 176.559 178.870 -2.311 RESID 78 (E): CA 59.574 59.574 59.820 -0.246 RESID 78 (E): CB 29.885 29.885 29.758 0.127 RESID 78 (E): H 8.058 8.058 7.686 0.372 RESID 79 (Y): N 119.945 119.945 121.135 -1.190 RESID 79 (Y): HA 4.400 4.400 4.264 0.136 RESID 79 (Y): C 178.365 178.365 178.207 0.158 RESID 79 (Y): CA 60.101 60.101 59.937 0.164 RESID 79 (Y): CB 38.638 38.638 38.203 0.435 RESID 79 (Y): H 8.347 8.347 8.906 -0.559 RESID 80 (L): N 123.586 123.586 120.119 3.467 RESID 80 (L): HA 3.649 3.649 3.748 -0.099 RESID 80 (L): C 177.594 177.594 179.406 -1.812 RESID 80 (L): CA 58.679 58.679 58.609 0.070 RESID 80 (L): CB 40.642 40.642 41.375 -0.733 RESID 80 (L): H 9.113 9.113 8.855 0.258 RESID 81 (D): N 121.522 121.522 119.353 2.169 RESID 81 (D): HA 4.406 4.406 4.329 0.077 RESID 81 (D): C 178.021 178.021 178.560 -0.539 RESID 81 (D): CA 57.689 57.689 58.366 -0.677 RESID 81 (D): CB 40.642 40.642 40.843 -0.201 RESID 81 (D): H 8.228 8.228 8.753 -0.525 RESID 82 (D): N 120.931 120.931 120.561 0.370 RESID 82 (D): HA 4.422 4.422 4.556 -0.134 RESID 82 (D): C 178.342 178.342 178.776 -0.434 RESID 82 (D): CA 57.907 57.907 57.864 0.043 RESID 82 (D): CB 40.833 40.833 41.196 -0.363 RESID 82 (D): H 9.139 9.139 8.736 0.403 RESID 83 (T): N 118.686 118.686 117.986 0.700 RESID 83 (T): HA 3.415 3.415 3.425 -0.010 RESID 83 (T): C 173.663 173.663 176.357 -2.694 RESID 83 (T): CA 67.258 67.258 67.315 -0.057 RESID 83 (T): CB 68.017 68.017 69.028 -1.012 RESID 83 (T): H 8.394 8.394 8.803 -0.409 RESID 84 (Y): N 122.004 122.004 122.026 -0.022 RESID 84 (Y): HA 3.743 3.743 4.190 -0.447 RESID 84 (Y): C 177.983 177.983 177.736 0.247 RESID 84 (Y): CA 62.107 62.107 61.662 0.445 RESID 84 (Y): CB 38.451 38.451 38.441 0.009 RESID 84 (Y): H 8.561 8.561 8.762 -0.201 RESID 85 (T): N 116.249 116.249 115.369 0.880 RESID 85 (T): HA 3.409 3.409 3.872 -0.463 RESID 85 (T): C 174.628 174.628 176.363 -1.735 RESID 85 (T): CA 66.483 66.483 66.152 0.331 RESID 85 (T): CB 68.604 68.604 69.071 -0.467 RESID 85 (T): H 8.749 8.749 8.505 0.244 RESID 86 (L): N 121.835 121.835 122.850 -1.015 RESID 86 (L): HA 3.555 3.555 3.905 -0.350 RESID 86 (L): C 176.057 176.057 179.091 -3.034 RESID 86 (L): CA 58.006 58.006 57.366 0.640 RESID 86 (L): CB 41.773 41.773 40.620 1.153 RESID 86 (L): H 7.257 7.257 8.295 -1.038 RESID 87 (F): N 111.264 111.264 115.359 -4.095 RESID 87 (F): HA 3.977 3.977 4.175 -0.198 RESID 87 (F): C 174.687 174.687 177.373 -2.686 RESID 87 (F): CA 60.740 60.740 60.359 0.381 RESID 87 (F): CB 38.431 38.431 37.985 0.446 RESID 87 (F): H 7.168 7.168 7.990 -0.822 RESID 88 (S): N 112.848 112.848 112.471 0.377 RESID 88 (S): HA 4.207 4.207 4.222 -0.015 RESID 88 (S): C 172.760 172.760 173.923 -1.163 RESID 88 (S): CA 58.725 58.725 60.263 -1.538 RESID 88 (S): CB 63.342 63.342 63.512 -0.170 RESID 88 (S): H 7.290 7.290 7.541 -0.251 RESID 89 (S): N 116.554 116.554 117.231 -0.677 RESID 89 (S): HA 4.347 4.347 4.749 -0.402 RESID 89 (S): C 172.251 172.251 173.902 -1.651 RESID 89 (S): CA 57.597 57.597 57.344 0.253 RESID 89 (S): CB 64.426 64.426 64.659 -0.233 RESID 89 (S): H 7.064 7.064 7.791 -0.727 RESID 90 (Y): N 122.348 122.348 125.137 -2.789 RESID 90 (Y): HA 4.343 4.343 4.337 0.006 RESID 90 (Y): C 175.043 175.043 177.476 -2.433 RESID 90 (Y): CA 58.972 58.972 61.475 -2.503 RESID 90 (Y): CB 37.626 37.626 38.469 -0.843 RESID 90 (Y): H 8.446 8.446 8.923 -0.477 RESID 91 (G): N 111.349 111.349 104.837 6.512 RESID 91 (G): C 170.874 170.874 173.645 -2.771 RESID 91 (G): CA 44.734 44.734 44.053 0.681 RESID 91 (G): H 7.820 7.820 8.119 -0.299 RESID 92 (I): N 121.703 121.703 125.112 -3.409 RESID 92 (I): HA 3.878 3.878 3.721 0.157 RESID 92 (I): C 173.956 173.956 175.858 -1.902 RESID 92 (I): CA 60.127 60.127 60.115 0.012 RESID 92 (I): CB 38.442 38.442 36.630 1.812 RESID 92 (I): H 8.032 8.032 8.079 -0.047 RESID 93 (N): N 125.791 125.791 128.206 -2.415 RESID 93 (N): HA 4.914 4.914 4.718 0.196 RESID 93 (N): C 173.468 173.468 176.439 -2.971 RESID 93 (N): CA 51.442 51.442 53.091 -1.649 RESID 93 (N): CB 40.147 40.147 38.939 1.208 RESID 93 (N): H 8.423 8.423 8.345 0.078 RESID 94 (D): N 122.019 122.019 125.440 -3.421 RESID 94 (D): HA 4.491 4.491 4.422 0.069 RESID 94 (D): CA 59.118 59.118 58.373 0.745 RESID 94 (D): CB 39.288 39.288 38.743 0.545 RESID 94 (D): H 8.710 8.710 8.875 -0.165 RESID 95 (P): HA 4.154 4.154 4.326 -0.172 RESID 95 (P): CA 66.554 66.554 65.739 0.815 RESID 95 (P): CB 30.749 30.749 31.179 -0.430 RESID 96 (E): N 117.965 117.965 118.795 -0.830 RESID 96 (E): HA 3.861 3.861 4.097 -0.236 RESID 96 (E): C 177.730 177.730 179.149 -1.419 RESID 96 (E): CA 59.882 59.882 59.952 -0.070 RESID 96 (E): CB 28.838 28.838 28.755 0.083 RESID 96 (E): H 7.954 7.954 8.436 -0.482 RESID 97 (L): N 124.427 124.427 121.050 3.377 RESID 97 (L): HA 4.109 4.109 4.041 0.068 RESID 97 (L): C 177.211 177.211 179.028 -1.817 RESID 97 (L): CA 58.051 58.051 58.556 -0.505 RESID 97 (L): CB 41.771 41.771 41.859 -0.088 RESID 97 (L): H 7.825 7.825 8.726 -0.901 RESID 98 (Q): N 117.195 117.195 117.876 -0.681 RESID 98 (Q): HA 3.990 3.990 4.091 -0.101 RESID 98 (Q): C 177.762 177.762 179.095 -1.333 RESID 98 (Q): CA 58.623 58.623 58.732 -0.109 RESID 98 (Q): CB 28.001 28.001 27.957 0.044 RESID 98 (Q): H 8.481 8.481 8.751 -0.270 RESID 99 (R): N 119.687 119.687 120.364 -0.677 RESID 99 (R): HA 3.922 3.922 4.050 -0.128 RESID 99 (R): C 176.055 176.055 178.409 -2.354 RESID 99 (R): CA 59.613 59.613 59.647 -0.034 RESID 99 (R): CB 30.322 30.322 30.066 0.256 RESID 99 (R): H 7.836 7.836 8.637 -0.801 RESID 100 (W): N 119.762 119.762 123.087 -3.325 RESID 100 (W): HA 4.229 4.229 4.620 -0.391 RESID 100 (W): C 176.004 176.004 178.453 -2.449 RESID 100 (W): CA 62.005 62.005 61.109 0.896 RESID 100 (W): CB 28.948 28.948 29.123 -0.175 RESID 100 (W): H 7.731 7.731 8.837 -1.106 RESID 101 (Q): N 115.464 115.464 117.572 -2.108 RESID 101 (Q): HA 3.485 3.485 3.383 0.102 RESID 101 (Q): C 177.498 177.498 178.694 -1.196 RESID 101 (Q): CA 59.164 59.164 59.478 -0.314 RESID 101 (Q): CB 28.082 28.082 27.965 0.117 RESID 101 (Q): H 8.277 8.277 8.995 -0.718 RESID 102 (K): N 119.856 119.856 119.826 0.030 RESID 102 (K): HA 3.912 3.912 3.906 0.006 RESID 102 (K): C 178.364 178.364 179.024 -0.660 RESID 102 (K): CA 59.179 59.179 59.635 -0.456 RESID 102 (K): CB 31.825 31.825 32.194 -0.369 RESID 102 (K): H 8.047 8.047 8.408 -0.361 RESID 103 (T): N 121.217 121.217 116.588 4.629 RESID 103 (T): HA 3.658 3.658 3.920 -0.262 RESID 103 (T): C 174.266 174.266 176.396 -2.130 RESID 103 (T): CA 66.206 66.206 66.909 -0.703 RESID 103 (T): CB 67.515 67.515 68.516 -1.001 RESID 103 (T): H 8.816 8.816 8.356 0.460 RESID 104 (K): N 122.265 122.265 120.049 2.216 RESID 104 (K): HA 3.051 3.051 3.313 -0.262 RESID 104 (K): C 176.952 176.952 178.568 -1.616 RESID 104 (K): CA 60.520 60.520 58.965 1.555 RESID 104 (K): CB 30.340 30.340 30.744 -0.404 RESID 104 (K): H 8.258 8.258 7.908 0.350 RESID 105 (E): N 118.912 118.912 120.302 -1.390 RESID 105 (E): HA 3.598 3.598 3.813 -0.215 RESID 105 (E): C 178.038 178.038 179.136 -1.098 RESID 105 (E): CA 59.518 59.518 59.150 0.368 RESID 105 (E): CB 29.032 29.032 28.859 0.173 RESID 105 (E): H 7.963 7.963 8.129 -0.166 RESID 106 (R): N 120.201 120.201 119.122 1.079 RESID 106 (R): HA 3.696 3.696 3.957 -0.261 RESID 106 (R): C 177.744 177.744 179.020 -1.276 RESID 106 (R): CA 59.994 59.994 59.089 0.905 RESID 106 (R): CB 30.788 30.788 29.974 0.814 RESID 106 (R): H 7.940 7.940 8.366 -0.426 RESID 107 (L): N 120.982 120.982 120.747 0.235 RESID 107 (L): HA 3.745 3.745 4.068 -0.323 RESID 107 (L): C 176.173 176.173 178.550 -2.377 RESID 107 (L): CA 57.437 57.437 57.463 -0.026 RESID 107 (L): CB 40.869 40.869 41.514 -0.645 RESID 107 (L): H 8.242 8.242 7.781 0.461 RESID 108 (F): N 117.793 117.793 118.403 -0.610 RESID 108 (F): HA 4.002 4.002 4.157 -0.155 RESID 108 (F): C 177.654 177.654 177.800 -0.146 RESID 108 (F): CA 61.189 61.189 62.305 -1.116 RESID 108 (F): CB 36.785 36.785 38.543 -1.758 RESID 108 (F): H 8.772 8.772 8.600 0.172 RESID 109 (R): N 121.726 121.726 118.255 3.471 RESID 109 (R): HA 4.006 4.006 4.014 -0.008 RESID 109 (R): C 177.785 177.785 177.966 -0.181 RESID 109 (R): CA 59.342 59.342 58.907 0.435 RESID 109 (R): CB 29.798 29.798 30.099 -0.301 RESID 109 (R): H 7.865 7.865 8.194 -0.329 RESID 110 (L): N 121.486 121.486 119.804 1.682 RESID 110 (L): HA 4.094 4.094 4.111 -0.017 RESID 110 (L): C 178.537 178.537 177.888 0.649 RESID 110 (L): CA 57.841 57.841 57.463 0.378 RESID 110 (L): CB 40.821 40.821 41.840 -1.019 RESID 110 (L): H 7.338 7.338 7.576 -0.238 RESID 111 (F): N 115.883 115.883 118.927 -3.044 RESID 111 (F): HA 4.316 4.316 4.085 0.231 RESID 111 (F): C 175.369 175.369 177.437 -2.068 RESID 111 (F): CA 59.079 59.079 61.361 -2.282 RESID 111 (F): CB 38.511 38.511 38.417 0.094 RESID 111 (F): H 7.584 7.584 8.631 -1.047 RESID 112 (S): N 111.693 111.693 113.334 -1.641 RESID 112 (S): HA 4.329 4.329 4.425 -0.096 RESID 112 (S): C 173.353 173.353 175.082 -1.729 RESID 112 (S): CA 59.050 59.050 59.181 -0.131 RESID 112 (S): CB 63.841 63.841 63.210 0.631 RESID 112 (S): H 7.554 7.554 7.858 -0.304 RESID 113 (G): N 109.665 109.665 107.653 2.012 RESID 113 (G): C 173.407 173.407 173.978 -0.571 RESID 113 (G): CA 45.374 45.374 45.082 0.292 RESID 113 (G): H 7.781 7.781 7.699 0.082 RESID 114 (E): N 121.028 121.028 121.481 -0.453 RESID 114 (E): HA 4.002 4.002 4.401 -0.399 RESID 114 (E): C 175.971 175.971 177.192 -1.221 RESID 114 (E): CA 58.310 58.310 54.680 3.630 RESID 114 (E): CB 30.164 30.164 29.613 0.551 RESID 114 (E): H 8.414 8.414 8.308 0.106 RESID 115 (Y): N 118.828 118.828 118.308 0.520 RESID 115 (Y): HA 4.312 4.312 4.358 -0.046 RESID 115 (Y): C 175.248 175.248 178.635 -3.387 RESID 115 (Y): CA 59.734 59.734 60.121 -0.387 RESID 115 (Y): CB 38.371 38.371 37.354 1.017 RESID 115 (Y): H 7.939 7.939 7.519 0.420 RESID 116 (I): N 120.412 120.412 120.070 0.342 RESID 116 (I): HA 3.743 3.743 3.546 0.197 RESID 116 (I): C 175.591 175.591 177.881 -2.290 RESID 116 (I): CA 62.136 62.136 64.658 -2.522 RESID 116 (I): CB 37.227 37.227 36.497 0.730 RESID 116 (I): H 7.892 7.892 7.903 -0.011 RESID 117 (S): N 117.142 117.142 113.881 3.261 RESID 117 (S): HA 4.141 4.141 4.135 0.006 RESID 117 (S): C 174.795 174.795 175.995 -1.200 RESID 117 (S): CA 60.437 60.437 61.746 -1.309 RESID 117 (S): CB 62.987 62.987 62.391 0.596 RESID 117 (S): H 8.127 8.127 8.012 0.115 RESID 118 (T): N 115.779 115.779 114.964 0.815 RESID 118 (T): HA 3.987 3.987 4.115 -0.128 RESID 118 (T): C 174.025 174.025 176.433 -2.408 RESID 118 (T): CA 64.026 64.026 64.357 -0.331 RESID 118 (T): CB 68.953 68.953 68.930 0.023 RESID 118 (T): H 7.872 7.872 7.165 0.707 RESID 119 (L): N 122.845 122.845 123.685 -0.840 RESID 119 (L): HA 4.048 4.048 3.496 0.552 RESID 119 (L): C 176.246 176.246 177.654 -1.408 RESID 119 (L): CA 56.081 56.081 57.686 -1.605 RESID 119 (L): CB 42.205 42.205 42.455 -0.250 RESID 119 (L): H 7.679 7.679 8.287 -0.608 RESID 120 (M): N 117.447 117.447 114.660 2.787 RESID 120 (M): HA 4.243 4.243 4.488 -0.245 RESID 120 (M): C 174.594 174.594 175.753 -1.159 RESID 120 (M): CA 55.470 55.470 54.641 0.829 RESID 120 (M): CB 32.606 32.606 31.006 1.600 RESID 120 (M): H 7.812 7.812 8.375 -0.563 RESID 121 (K): N 121.578 121.578 122.090 -0.512 RESID 121 (K): HA 4.235 4.235 3.978 0.257 RESID 121 (K): C 174.539 174.539 176.438 -1.899 RESID 121 (K): CA 56.481 56.481 59.072 -2.591 RESID 121 (K): CB 32.966 32.966 32.521 0.445 RESID 121 (K): H 7.790 7.790 7.917 -0.127 N HA C CA CB H RESID 3 (E): -5.866 -0.506 -0.961 1.700 0.176 -0.070 RESID 4 (Y): -6.901 0.228 -0.847 -2.609 0.140 -0.246 RESID 5 (S): 7.145 -0.360 -0.212 1.917 -2.611 -0.209 RESID 6 (P): ----- -0.061 ----- 0.823 -0.393 ----- RESID 8 (R): ----- -0.156 ----- -0.652 -0.295 ----- RESID 9 (H): 0.191 -0.155 -1.326 -1.049 0.401 -0.923 RESID 10 (D): 0.979 -0.248 -1.771 -0.959 -0.366 -0.286 RESID 11 (V): -1.324 -0.346 -2.124 -0.548 -0.259 0.213 RESID 12 (A): -0.475 0.306 0.236 -0.144 -0.107 -0.882 RESID 13 (Q): 1.065 -0.066 -2.231 -1.290 -0.736 -0.622 RESID 14 (L): 0.456 -0.078 -1.567 0.080 0.508 -0.511 RESID 15 (K): 0.422 -0.139 -2.341 1.811 1.133 0.060 RESID 16 (F): 0.925 0.087 -0.246 -0.866 0.449 -0.136 RESID 17 (L): 1.683 -0.216 -0.868 -0.538 0.482 -0.192 RESID 18 (C): -2.069 0.123 -0.566 1.947 1.613 -0.189 RESID 19 (E): 3.039 -0.427 -2.960 -0.260 -0.213 -0.031 RESID 20 (S): 0.297 -0.172 -1.856 -0.278 -0.401 -0.505 RESID 21 (L): -2.473 -0.129 -2.135 -0.684 -0.363 -0.607 RESID 22 (Y): -0.629 -0.075 -2.151 1.009 -0.898 -1.389 RESID 23 (D): -0.774 -0.072 0.173 -0.731 -0.931 -0.221 RESID 24 (E): 1.135 -0.040 -0.763 -0.734 -0.376 -0.206 RESID 25 (G): 2.793 ----- -2.854 -0.091 ----- -0.371 RESID 26 (I): -0.662 -0.003 -0.149 -0.910 -0.922 0.240 RESID 27 (A): 0.559 -0.094 -0.094 -0.444 -0.539 -0.497 RESID 28 (T): 2.317 -0.603 -1.901 1.167 -1.296 -0.645 RESID 29 (L): 2.779 -0.547 -1.422 0.539 -0.069 -0.681 RESID 30 (G): ----- ----- ----- 0.220 ----- ----- RESID 31 (D): -3.517 -0.207 0.734 0.417 -1.901 0.109 RESID 32 (S): 0.589 -0.454 5.070 1.161 0.446 0.130 RESID 33 (H): ----- -0.001 ----- -1.463 -0.456 ----- RESID 34 (H): 2.507 -0.052 ----- 1.203 0.098 -0.023 RESID 35 (G): 0.575 ----- -2.158 -0.189 ----- -0.361 RESID 36 (W): 1.418 -0.162 -2.230 1.520 -0.242 0.180 RESID 37 (V): 5.550 -0.431 -1.943 -0.144 0.514 -0.423 RESID 38 (N): 0.599 -0.522 -1.725 0.763 1.461 -1.023 RESID 39 (D): -2.256 0.394 -2.664 -2.072 -0.351 0.043 RESID 40 (P): ----- -0.194 ----- -0.437 1.052 ----- RESID 41 (T): -4.738 0.098 -1.547 -2.097 0.465 -0.114 RESID 42 (S): 0.810 -0.032 -2.964 -0.341 0.848 0.183 RESID 43 (A): -5.750 0.059 -0.635 -0.106 -0.353 -0.285 RESID 44 (V): -3.335 0.100 -1.157 -1.185 0.220 -0.340 RESID 45 (N): 4.907 0.102 -1.598 0.776 -0.249 0.304 RESID 46 (L): 1.737 -0.040 -1.006 0.420 0.064 0.247 RESID 47 (Q): 0.182 0.079 -0.941 -0.860 -0.592 -0.565 RESID 48 (L): 3.265 -0.005 -1.321 -0.801 0.352 -1.091 RESID 49 (N): 1.159 -0.066 -0.256 -0.029 -0.077 -0.532 RESID 50 (D): -0.392 -0.168 -1.024 0.033 -0.327 -0.306 RESID 51 (L): 3.849 -0.012 -1.467 -0.470 -0.110 -0.927 RESID 52 (I): -0.606 -0.124 -1.682 0.609 0.806 -0.508 RESID 53 (E): -2.311 0.012 -0.630 -0.558 -0.144 0.159 RESID 54 (H): 0.377 -0.037 -0.709 0.293 0.568 -0.267 RESID 55 (I): 1.384 -0.162 -1.634 0.625 -0.379 -0.111 RESID 56 (A): 0.824 -0.160 -0.256 -0.126 -0.371 0.287 RESID 57 (S): -1.462 -0.008 -1.363 -0.469 -0.482 -0.610 RESID 58 (F): 0.513 -0.183 -0.304 -0.579 0.087 -0.646 RESID 59 (V): 0.074 0.136 -2.694 -1.181 -0.208 0.136 RESID 60 (M): 1.095 0.045 -1.249 -0.354 -0.445 -0.559 RESID 61 (S): -1.524 -0.037 ----- -0.034 -0.468 -0.991 RESID 62 (F): 3.016 -0.337 ----- 0.082 1.450 -0.109 RESID 63 (K): -1.480 -0.337 -1.497 -0.542 0.596 -0.095 RESID 64 (I): -0.939 -0.322 -1.559 -0.648 0.504 -0.437 RESID 65 (K): 2.078 -0.628 -1.224 0.034 -0.674 -0.785 RESID 66 (Y): -2.581 0.212 0.304 -0.780 -4.692 -0.192 RESID 67 (P): ----- -0.250 ----- 0.430 -0.472 ----- RESID 68 (D): -1.931 0.187 -2.118 -0.151 0.452 0.371 RESID 69 (D): 5.047 0.412 -3.414 -1.027 -0.201 -0.523 RESID 70 (G): -1.317 ----- -1.843 -0.184 ----- 0.054 RESID 71 (D): -0.520 -0.226 -0.990 0.262 -1.432 0.908 RESID 72 (L): -1.247 -0.132 -1.839 -0.260 -0.098 0.344 RESID 73 (S): -0.754 -0.492 -2.057 0.231 -0.296 -0.604 RESID 74 (E): -1.762 0.031 -0.986 -0.481 -0.292 0.868 RESID 75 (L): 2.981 -0.050 -0.822 0.145 -0.151 -0.336 RESID 76 (V): -2.068 -0.113 -1.465 -0.348 -0.406 -0.578 RESID 77 (E): -0.169 -0.173 -1.210 0.941 0.004 -0.753 RESID 78 (E): 1.380 -0.002 -2.311 -0.246 0.127 0.372 RESID 79 (Y): -1.190 0.136 0.158 0.164 0.435 -0.559 RESID 80 (L): 3.467 -0.099 -1.812 0.070 -0.733 0.258 RESID 81 (D): 2.169 0.077 -0.539 -0.677 -0.201 -0.525 RESID 82 (D): 0.370 -0.134 -0.434 0.043 -0.363 0.403 RESID 83 (T): 0.700 -0.010 -2.694 -0.057 -1.012 -0.409 RESID 84 (Y): -0.022 -0.447 0.247 0.445 0.009 -0.201 RESID 85 (T): 0.880 -0.463 -1.735 0.331 -0.467 0.244 RESID 86 (L): -1.015 -0.350 -3.034 0.640 1.153 -1.038 RESID 87 (F): -4.095 -0.198 -2.686 0.381 0.446 -0.822 RESID 88 (S): 0.377 -0.015 -1.163 -1.538 -0.170 -0.251 RESID 89 (S): -0.677 -0.402 -1.651 0.253 -0.233 -0.727 RESID 90 (Y): -2.789 0.006 -2.433 -2.503 -0.843 -0.477 RESID 91 (G): 6.512 ----- -2.771 0.681 ----- -0.299 RESID 92 (I): -3.409 0.157 -1.902 0.012 1.812 -0.047 RESID 93 (N): -2.415 0.196 -2.971 -1.649 1.208 0.078 RESID 94 (D): -3.421 0.069 ----- 0.745 0.545 -0.165 RESID 95 (P): ----- -0.172 ----- 0.815 -0.430 ----- RESID 96 (E): -0.830 -0.236 -1.419 -0.070 0.083 -0.482 RESID 97 (L): 3.377 0.068 -1.817 -0.505 -0.088 -0.901 RESID 98 (Q): -0.681 -0.101 -1.333 -0.109 0.044 -0.270 RESID 99 (R): -0.677 -0.128 -2.354 -0.034 0.256 -0.801 RESID 100 (W): -3.325 -0.391 -2.449 0.896 -0.175 -1.106 RESID 101 (Q): -2.108 0.102 -1.196 -0.314 0.117 -0.718 RESID 102 (K): 0.030 0.006 -0.660 -0.456 -0.369 -0.361 RESID 103 (T): 4.629 -0.262 -2.130 -0.703 -1.001 0.460 RESID 104 (K): 2.216 -0.262 -1.616 1.555 -0.404 0.350 RESID 105 (E): -1.390 -0.215 -1.098 0.368 0.173 -0.166 RESID 106 (R): 1.079 -0.261 -1.276 0.905 0.814 -0.426 RESID 107 (L): 0.235 -0.323 -2.377 -0.026 -0.645 0.461 RESID 108 (F): -0.610 -0.155 -0.146 -1.116 -1.758 0.172 RESID 109 (R): 3.471 -0.008 -0.181 0.435 -0.301 -0.329 RESID 110 (L): 1.682 -0.017 0.649 0.378 -1.019 -0.238 RESID 111 (F): -3.044 0.231 -2.068 -2.282 0.094 -1.047 RESID 112 (S): -1.641 -0.096 -1.729 -0.131 0.631 -0.304 RESID 113 (G): 2.012 ----- -0.571 0.292 ----- 0.082 RESID 114 (E): -0.453 -0.399 -1.221 3.630 0.551 0.106 RESID 115 (Y): 0.520 -0.046 -3.387 -0.387 1.017 0.420 RESID 116 (I): 0.342 0.197 -2.290 -2.522 0.730 -0.011 RESID 117 (S): 3.261 0.006 -1.200 -1.309 0.596 0.115 RESID 118 (T): 0.815 -0.128 -2.408 -0.331 0.023 0.707 RESID 119 (L): -0.840 0.552 -1.408 -1.605 -0.250 -0.608 RESID 120 (M): 2.787 -0.245 -1.159 0.829 1.600 -0.563 RESID 121 (K): -0.512 0.257 -1.899 -2.591 0.445 -0.127 DATA CS_STAT_INFO N RMS: 2.464 ppm Count: 112 Average Difference: -0.142 +/- 2.471 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 125 Average Difference: 0.102 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.756 ppm Count: 108 Average Difference: 1.372 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 119 Average Difference: 0.147 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 113 Average Difference: 0.089 +/- 0.838 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 112 Average Difference: 0.253 +/- 0.445 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 122.682 0.267 RESID 2 (D): HA 4.444 4.444 4.839 -0.395 RESID 2 (D): C 174.891 174.891 175.382 -0.491 RESID 2 (D): CA 53.622 53.622 53.786 -0.164 RESID 2 (D): CB 41.319 41.319 41.948 -0.629 RESID 2 (D): H 8.386 8.386 8.437 -0.051 RESID 3 (E): N 119.296 119.296 119.714 -0.418 RESID 3 (E): HA 3.864 3.864 4.470 -0.606 RESID 3 (E): C 175.006 175.006 175.957 -0.951 RESID 3 (E): CA 58.073 58.073 55.792 2.281 RESID 3 (E): CB 29.567 29.567 29.641 -0.074 RESID 3 (E): H 8.601 8.601 8.627 -0.026 RESID 4 (Y): N 118.038 118.038 119.245 -1.207 RESID 4 (Y): HA 4.453 4.453 4.207 0.246 RESID 4 (Y): C 174.761 174.761 175.570 -0.809 RESID 4 (Y): CA 57.574 57.574 60.104 -2.530 RESID 4 (Y): CB 38.995 38.995 38.922 0.073 RESID 4 (Y): H 8.049 8.049 8.165 -0.116 RESID 5 (S): N 118.519 118.519 113.044 5.475 RESID 5 (S): HA 4.444 4.444 5.167 -0.723 RESID 5 (S): C 171.907 171.907 172.614 -0.707 RESID 5 (S): CA 57.173 57.173 54.938 2.235 RESID 5 (S): CB 62.104 62.104 64.766 -2.662 RESID 5 (S): H 7.759 7.759 7.728 0.031 RESID 6 (P): HA 4.444 4.444 4.499 -0.055 RESID 6 (P): CA 63.597 63.597 62.463 1.134 RESID 6 (P): CB 32.048 32.048 31.682 0.366 RESID 8 (R): HA 3.788 3.788 4.069 -0.281 RESID 8 (R): CA 59.500 59.500 59.304 0.196 RESID 8 (R): CB 29.581 29.581 29.312 0.269 RESID 9 (H): N 118.064 118.064 119.928 -1.864 RESID 9 (H): HA 4.282 4.282 4.246 0.036 RESID 9 (H): C 176.264 176.264 178.071 -1.807 RESID 9 (H): CA 59.043 59.043 59.683 -0.640 RESID 9 (H): CB 30.389 30.389 29.659 0.730 RESID 9 (H): H 7.291 7.291 8.073 -0.782 RESID 10 (D): N 122.089 122.089 119.500 2.589 RESID 10 (D): HA 4.583 4.583 4.783 -0.200 RESID 10 (D): C 177.261 177.261 179.240 -1.979 RESID 10 (D): CA 57.872 57.872 57.722 0.150 RESID 10 (D): CB 40.569 40.569 41.307 -0.738 RESID 10 (D): H 8.221 8.221 8.050 0.171 RESID 11 (V): N 119.318 119.318 120.761 -1.443 RESID 11 (V): HA 3.487 3.487 3.886 -0.399 RESID 11 (V): C 175.661 175.661 178.292 -2.631 RESID 11 (V): CA 66.879 66.879 66.678 0.201 RESID 11 (V): CB 31.426 31.426 31.077 0.349 RESID 11 (V): H 8.850 8.850 8.693 0.157 RESID 12 (A): N 121.749 121.749 121.121 0.628 RESID 12 (A): HA 3.769 3.769 4.014 -0.245 RESID 12 (A): C 179.484 179.484 179.665 -0.181 RESID 12 (A): CA 55.268 55.268 55.527 -0.259 RESID 12 (A): CB 17.742 17.742 18.076 -0.334 RESID 12 (A): H 7.676 7.676 8.532 -0.856 RESID 13 (Q): N 119.544 119.544 118.926 0.618 RESID 13 (Q): HA 4.007 4.007 3.863 0.144 RESID 13 (Q): C 176.075 176.075 178.523 -2.448 RESID 13 (Q): CA 58.232 58.232 58.780 -0.548 RESID 13 (Q): CB 27.750 27.750 28.289 -0.539 RESID 13 (Q): H 8.151 8.151 7.619 0.532 RESID 14 (L): N 121.127 121.127 120.506 0.621 RESID 14 (L): HA 3.556 3.556 4.334 -0.778 RESID 14 (L): C 176.935 176.935 178.691 -1.756 RESID 14 (L): CA 57.724 57.724 57.755 -0.031 RESID 14 (L): CB 41.687 41.687 41.328 0.359 RESID 14 (L): H 7.889 7.889 8.759 -0.870 RESID 15 (K): N 120.458 120.458 119.490 0.968 RESID 15 (K): HA 2.662 2.662 2.650 0.012 RESID 15 (K): C 176.022 176.022 178.539 -2.517 RESID 15 (K): CA 60.038 60.038 59.647 0.391 RESID 15 (K): CB 32.211 32.211 32.168 0.043 RESID 15 (K): H 8.174 8.174 7.980 0.194 RESID 16 (F): N 119.257 119.257 119.339 -0.082 RESID 16 (F): HA 4.187 4.187 4.034 0.153 RESID 16 (F): C 177.917 177.917 178.289 -0.372 RESID 16 (F): CA 60.330 60.330 62.127 -1.797 RESID 16 (F): CB 38.494 38.494 38.492 0.002 RESID 16 (F): H 7.855 7.855 8.964 -1.109 RESID 17 (L): N 121.489 121.489 119.567 1.922 RESID 17 (L): HA 3.598 3.598 3.953 -0.355 RESID 17 (L): C 177.988 177.988 179.128 -1.140 RESID 17 (L): CA 57.962 57.962 58.534 -0.572 RESID 17 (L): CB 41.698 41.698 40.666 1.032 RESID 17 (L): H 8.560 8.560 8.662 -0.102 RESID 18 (C): N 116.216 116.216 118.445 -2.229 RESID 18 (C): HA 4.235 4.235 4.161 0.074 RESID 18 (C): C 176.987 176.987 177.210 -0.223 RESID 18 (C): CA 65.574 65.574 63.037 2.537 RESID 18 (C): CB 27.304 27.304 25.729 1.575 RESID 18 (C): H 8.194 8.194 8.157 0.037 RESID 19 (E): N 123.947 123.947 120.842 3.105 RESID 19 (E): HA 3.885 3.885 4.122 -0.237 RESID 19 (E): C 176.436 176.436 179.198 -2.762 RESID 19 (E): CA 59.886 59.886 60.146 -0.260 RESID 19 (E): CB 29.281 29.281 29.299 -0.018 RESID 19 (E): H 8.842 8.842 8.619 0.223 RESID 20 (S): N 116.500 116.500 115.988 0.512 RESID 20 (S): HA 4.056 4.056 4.146 -0.090 RESID 20 (S): C 174.835 174.835 176.539 -1.704 RESID 20 (S): CA 61.729 61.729 62.071 -0.342 RESID 20 (S): CB 62.360 62.360 63.290 -0.930 RESID 20 (S): H 8.198 8.198 8.409 -0.211 RESID 21 (L): N 121.186 121.186 123.544 -2.358 RESID 21 (L): HA 3.911 3.911 3.959 -0.048 RESID 21 (L): C 175.905 175.905 178.009 -2.104 RESID 21 (L): CA 57.953 57.953 58.183 -0.230 RESID 21 (L): CB 41.609 41.609 41.995 -0.386 RESID 21 (L): H 7.970 7.970 8.319 -0.349 RESID 22 (Y): N 119.690 119.690 120.403 -0.713 RESID 22 (Y): HA 4.318 4.318 4.538 -0.220 RESID 22 (Y): C 175.453 175.453 177.849 -2.396 RESID 22 (Y): CA 62.240 62.240 59.807 2.433 RESID 22 (Y): CB 37.143 37.143 37.623 -0.480 RESID 22 (Y): H 7.473 7.473 9.221 -1.748 RESID 23 (D): N 118.291 118.291 118.007 0.284 RESID 23 (D): HA 4.047 4.047 4.185 -0.138 RESID 23 (D): C 178.796 178.796 178.504 0.292 RESID 23 (D): CA 57.284 57.284 57.730 -0.446 RESID 23 (D): CB 39.883 39.883 40.643 -0.760 RESID 23 (D): H 8.249 8.249 7.728 0.521 RESID 24 (E): N 120.605 120.605 119.567 1.038 RESID 24 (E): HA 3.931 3.931 3.925 0.006 RESID 24 (E): C 178.457 178.457 179.580 -1.123 RESID 24 (E): CA 58.561 58.561 59.195 -0.634 RESID 24 (E): CB 28.922 28.922 29.095 -0.173 RESID 24 (E): H 8.347 8.347 8.382 -0.035 RESID 25 (G): N 111.777 111.777 109.128 2.649 RESID 25 (G): C 173.906 173.906 176.395 -2.489 RESID 25 (G): CA 47.468 47.468 47.377 0.091 RESID 25 (G): H 8.701 8.701 8.901 -0.200 RESID 26 (I): N 122.263 122.263 123.871 -1.608 RESID 26 (I): HA 3.757 3.757 3.754 0.003 RESID 26 (I): C 178.116 178.116 178.255 -0.139 RESID 26 (I): CA 62.231 62.231 63.899 -1.668 RESID 26 (I): CB 35.688 35.688 36.852 -1.164 RESID 26 (I): H 8.717 8.717 8.826 -0.109 RESID 27 (A): N 122.092 122.092 121.491 0.601 RESID 27 (A): HA 3.960 3.960 3.892 0.068 RESID 27 (A): C 178.428 178.428 179.456 -1.028 RESID 27 (A): CA 54.493 54.493 55.132 -0.638 RESID 27 (A): CB 18.050 18.050 18.408 -0.358 RESID 27 (A): H 7.672 7.672 8.533 -0.861 RESID 28 (T): N 115.031 115.031 113.378 1.653 RESID 28 (T): HA 3.734 3.734 4.199 -0.465 RESID 28 (T): C 174.403 174.403 176.669 -2.266 RESID 28 (T): CA 65.750 65.750 64.921 0.829 RESID 28 (T): CB 68.530 68.530 69.420 -0.890 RESID 28 (T): H 7.554 7.554 7.718 -0.164 RESID 29 (L): N 121.356 121.356 120.914 0.442 RESID 29 (L): HA 3.810 3.810 3.761 0.049 RESID 29 (L): C 176.694 176.694 178.115 -1.421 RESID 29 (L): CA 56.494 56.494 57.248 -0.754 RESID 29 (L): CB 42.179 42.179 41.642 0.537 RESID 29 (L): H 7.580 7.580 8.606 -1.026 RESID 30 (G): CA 44.903 44.903 46.048 -1.145 RESID 31 (D): N 119.983 119.983 120.823 -0.840 RESID 31 (D): HA 4.563 4.563 5.008 -0.445 RESID 31 (D): C 175.609 175.609 175.764 -0.155 RESID 31 (D): CA 53.883 53.883 53.637 0.246 RESID 31 (D): CB 41.558 41.558 43.000 -1.442 RESID 31 (D): H 8.017 8.017 8.260 -0.243 RESID 32 (S): N 118.027 118.027 121.490 -3.463 RESID 32 (S): HA 4.191 4.191 4.358 -0.167 RESID 32 (S): C 178.747 178.747 176.522 2.225 RESID 32 (S): CA 59.247 59.247 61.374 -2.127 RESID 32 (S): CB 63.224 63.224 63.291 -0.067 RESID 32 (S): H 8.284 8.284 8.964 -0.680 RESID 33 (H): HA 4.345 4.345 4.230 0.115 RESID 33 (H): CA 57.029 57.029 58.817 -1.788 RESID 33 (H): CB 29.559 29.559 29.888 -0.329 RESID 34 (H): N 117.885 117.885 115.341 2.544 RESID 34 (H): HA 4.484 4.484 4.125 0.359 RESID 34 (H): CA 55.947 55.947 57.364 -1.417 RESID 34 (H): CB 29.767 29.767 29.343 0.424 RESID 34 (H): H 7.896 7.896 8.671 -0.775 RESID 35 (G): N 108.681 108.681 107.030 1.651 RESID 35 (G): C 172.466 172.466 174.872 -2.406 RESID 35 (G): CA 45.299 45.299 45.297 0.002 RESID 35 (G): H 7.864 7.864 7.906 -0.042 RESID 36 (W): N 120.973 120.973 119.084 1.889 RESID 36 (W): HA 4.494 4.494 4.528 -0.034 RESID 36 (W): C 174.594 174.594 176.030 -1.436 RESID 36 (W): CA 57.866 57.866 57.343 0.523 RESID 36 (W): CB 29.587 29.587 29.779 -0.192 RESID 36 (W): H 7.809 7.809 7.261 0.548 RESID 37 (V): N 122.778 122.778 117.646 5.132 RESID 37 (V): HA 3.787 3.787 4.417 -0.630 RESID 37 (V): C 173.396 173.396 174.602 -1.206 RESID 37 (V): CA 61.284 61.284 60.291 0.993 RESID 37 (V): CB 33.534 33.534 34.098 -0.564 RESID 37 (V): H 7.712 7.712 8.303 -0.591 RESID 38 (N): N 121.869 121.869 120.497 1.372 RESID 38 (N): HA 4.235 4.235 4.875 -0.640 RESID 38 (N): C 172.186 172.186 173.712 -1.526 RESID 38 (N): CA 54.070 54.070 52.166 1.904 RESID 38 (N): CB 40.629 40.629 41.387 -0.758 RESID 38 (N): H 7.768 7.768 8.993 -1.225 RESID 39 (D): N 123.332 123.332 122.072 1.260 RESID 39 (D): HA 4.859 4.859 5.264 -0.405 RESID 39 (D): C 173.301 173.301 176.265 -2.964 RESID 39 (D): CA 49.860 49.860 50.191 -0.331 RESID 39 (D): CB 41.708 41.708 42.356 -0.648 RESID 39 (D): H 8.300 8.300 8.360 -0.060 RESID 40 (P): HA 4.156 4.156 4.383 -0.227 RESID 40 (P): CA 63.934 63.934 64.880 -0.946 RESID 40 (P): CB 32.892 32.892 32.072 0.820 RESID 41 (T): N 107.824 107.824 106.424 1.400 RESID 41 (T): HA 4.191 4.191 4.327 -0.136 RESID 41 (T): C 173.405 173.405 175.021 -1.616 RESID 41 (T): CA 61.283 61.283 61.263 0.020 RESID 41 (T): CB 69.351 69.351 69.274 0.077 RESID 41 (T): H 7.923 7.923 8.112 -0.189 RESID 42 (S): N 118.745 118.745 117.839 0.906 RESID 42 (S): HA 4.187 4.187 4.427 -0.240 RESID 42 (S): C 172.750 172.750 175.873 -3.123 RESID 42 (S): CA 58.320 58.320 58.292 0.028 RESID 42 (S): CB 64.569 64.569 64.413 0.156 RESID 42 (S): H 7.705 7.705 7.890 -0.185 RESID 43 (A): N 124.591 124.591 127.886 -3.295 RESID 43 (A): HA 3.960 3.960 3.935 0.025 RESID 43 (A): C 178.795 178.795 179.283 -0.488 RESID 43 (A): CA 55.136 55.136 55.423 -0.287 RESID 43 (A): CB 18.144 18.144 18.297 -0.153 RESID 43 (A): H 8.540 8.540 8.952 -0.412 RESID 44 (V): N 115.734 115.734 114.432 1.302 RESID 44 (V): HA 3.719 3.719 3.535 0.184 RESID 44 (V): C 176.057 176.057 177.855 -1.798 RESID 44 (V): CA 64.702 64.702 65.660 -0.958 RESID 44 (V): CB 31.735 31.735 31.307 0.428 RESID 44 (V): H 7.836 7.836 8.022 -0.186 RESID 45 (N): N 123.038 123.038 119.271 3.767 RESID 45 (N): HA 4.044 4.044 4.029 0.015 RESID 45 (N): C 176.022 176.022 177.747 -1.725 RESID 45 (N): CA 56.835 56.835 56.636 0.199 RESID 45 (N): CB 37.721 37.721 38.274 -0.553 RESID 45 (N): H 7.709 7.709 7.507 0.202 RESID 46 (L): N 122.005 122.005 120.176 1.829 RESID 46 (L): HA 3.926 3.926 3.933 -0.007 RESID 46 (L): C 178.192 178.192 178.956 -0.764 RESID 46 (L): CA 58.043 58.043 58.288 -0.245 RESID 46 (L): CB 40.830 40.830 41.576 -0.746 RESID 46 (L): H 8.239 8.239 8.678 -0.439 RESID 47 (Q): N 119.394 119.394 119.416 -0.022 RESID 47 (Q): HA 3.971 3.971 3.901 0.070 RESID 47 (Q): C 177.762 177.762 178.560 -0.798 RESID 47 (Q): CA 58.691 58.691 59.335 -0.644 RESID 47 (Q): CB 28.127 28.127 28.613 -0.486 RESID 47 (Q): H 7.825 7.825 7.714 0.111 RESID 48 (L): N 122.808 122.808 119.437 3.371 RESID 48 (L): HA 3.743 3.743 3.731 0.012 RESID 48 (L): C 177.366 177.366 178.659 -1.293 RESID 48 (L): CA 58.274 58.274 58.935 -0.661 RESID 48 (L): CB 41.459 41.459 40.954 0.505 RESID 48 (L): H 7.625 7.625 8.596 -0.971 RESID 49 (N): N 117.784 117.784 117.954 -0.170 RESID 49 (N): HA 4.286 4.286 4.387 -0.101 RESID 49 (N): C 176.893 176.893 177.183 -0.290 RESID 49 (N): CA 56.136 56.136 57.403 -1.267 RESID 49 (N): CB 37.610 37.610 38.182 -0.572 RESID 49 (N): H 7.797 7.797 8.190 -0.393 RESID 50 (D): N 120.887 120.887 121.404 -0.517 RESID 50 (D): HA 4.304 4.304 4.433 -0.129 RESID 50 (D): C 177.452 177.452 178.597 -1.145 RESID 50 (D): CA 57.387 57.387 57.588 -0.201 RESID 50 (D): CB 40.590 40.590 41.228 -0.638 RESID 50 (D): H 7.868 7.868 8.365 -0.497 RESID 51 (L): N 123.117 123.117 121.337 1.780 RESID 51 (L): HA 4.158 4.158 3.848 0.310 RESID 51 (L): C 177.345 177.345 179.479 -2.134 RESID 51 (L): CA 57.964 57.964 58.750 -0.786 RESID 51 (L): CB 41.001 41.001 41.940 -0.939 RESID 51 (L): H 7.627 7.627 8.646 -1.019 RESID 52 (I): N 120.007 120.007 118.643 1.364 RESID 52 (I): HA 3.367 3.367 3.526 -0.159 RESID 52 (I): C 176.246 176.246 178.020 -1.774 RESID 52 (I): CA 67.020 67.020 66.100 0.920 RESID 52 (I): CB 38.182 38.182 37.555 0.627 RESID 52 (I): H 8.309 8.309 8.786 -0.477 RESID 53 (E): N 117.619 117.619 118.955 -1.336 RESID 53 (E): HA 3.931 3.931 3.926 0.005 RESID 53 (E): C 178.193 178.193 178.888 -0.695 RESID 53 (E): CA 59.453 59.453 59.910 -0.457 RESID 53 (E): CB 29.348 29.348 29.715 -0.367 RESID 53 (E): H 7.965 7.965 7.826 0.139 RESID 54 (H): N 120.335 120.335 120.383 -0.048 RESID 54 (H): HA 4.312 4.312 4.248 0.064 RESID 54 (H): C 177.331 177.331 178.129 -0.798 RESID 54 (H): CA 59.562 59.562 59.958 -0.396 RESID 54 (H): CB 30.197 30.197 30.013 0.184 RESID 54 (H): H 8.117 8.117 8.840 -0.723 RESID 55 (I): N 120.694 120.694 118.728 1.966 RESID 55 (I): HA 3.439 3.439 3.929 -0.490 RESID 55 (I): C 176.281 176.281 177.724 -1.443 RESID 55 (I): CA 65.951 65.951 65.015 0.936 RESID 55 (I): CB 37.029 37.029 37.930 -0.901 RESID 55 (I): H 8.655 8.655 8.868 -0.213 RESID 56 (A): N 123.896 123.896 124.426 -0.530 RESID 56 (A): HA 3.761 3.761 3.893 -0.132 RESID 56 (A): C 179.581 179.581 179.589 -0.008 RESID 56 (A): CA 55.612 55.612 55.694 -0.082 RESID 56 (A): CB 17.649 17.649 17.899 -0.250 RESID 56 (A): H 9.063 9.063 8.805 0.258 RESID 57 (S): N 114.014 114.014 115.377 -1.363 RESID 57 (S): HA 4.165 4.165 4.238 -0.073 RESID 57 (S): C 175.540 175.540 176.492 -0.952 RESID 57 (S): CA 61.491 61.491 62.077 -0.586 RESID 57 (S): CB 62.640 62.640 62.782 -0.142 RESID 57 (S): H 7.918 7.918 8.811 -0.893 RESID 58 (F): N 125.013 125.013 123.873 1.140 RESID 58 (F): HA 4.018 4.018 4.326 -0.308 RESID 58 (F): C 177.343 177.343 177.106 0.237 RESID 58 (F): CA 61.676 61.676 60.534 1.142 RESID 58 (F): CB 39.184 39.184 38.752 0.432 RESID 58 (F): H 8.024 8.024 7.786 0.238 RESID 59 (V): N 120.373 120.373 119.937 0.436 RESID 59 (V): HA 3.657 3.657 3.067 0.590 RESID 59 (V): C 175.403 175.403 177.882 -2.479 RESID 59 (V): CA 66.102 66.102 67.049 -0.947 RESID 59 (V): CB 31.438 31.438 31.466 -0.028 RESID 59 (V): H 9.263 9.263 8.875 0.388 RESID 60 (M): N 120.360 120.360 118.763 1.597 RESID 60 (M): HA 4.002 4.002 3.866 0.136 RESID 60 (M): C 177.417 177.417 178.690 -1.273 RESID 60 (M): CA 59.396 59.396 59.639 -0.243 RESID 60 (M): CB 31.986 31.986 32.547 -0.561 RESID 60 (M): H 7.826 7.826 8.973 -1.147 RESID 61 (S): N 113.289 113.289 115.122 -1.833 RESID 61 (S): HA 4.035 4.035 4.153 -0.118 RESID 61 (S): CA 61.619 61.619 61.755 -0.136 RESID 61 (S): CB 62.600 62.600 62.980 -0.380 RESID 61 (S): H 7.230 7.230 8.165 -0.935 RESID 62 (F): N 126.395 126.395 124.274 2.121 RESID 62 (F): HA 3.641 3.641 3.964 -0.323 RESID 62 (F): CA 61.944 61.944 62.158 -0.214 RESID 62 (F): CB 40.462 40.462 38.697 1.765 RESID 62 (F): H 8.681 8.681 8.816 -0.135 RESID 63 (K): N 116.676 116.676 117.197 -0.521 RESID 63 (K): HA 4.032 4.032 4.206 -0.174 RESID 63 (K): C 177.262 177.262 178.434 -1.172 RESID 63 (K): CA 58.688 58.688 59.064 -0.376 RESID 63 (K): CB 32.849 32.849 32.040 0.809 RESID 63 (K): H 8.585 8.585 8.676 -0.091 RESID 64 (I): N 117.020 117.020 117.964 -0.944 RESID 64 (I): HA 3.523 3.523 3.750 -0.227 RESID 64 (I): C 176.151 176.151 177.632 -1.481 RESID 64 (I): CA 62.993 62.993 63.564 -0.571 RESID 64 (I): CB 38.177 38.177 37.928 0.249 RESID 64 (I): H 6.751 6.751 7.388 -0.637 RESID 65 (K): N 120.165 120.165 118.432 1.733 RESID 65 (K): HA 3.439 3.439 3.951 -0.512 RESID 65 (K): C 175.133 175.133 177.149 -2.016 RESID 65 (K): CA 58.955 58.955 58.877 0.078 RESID 65 (K): CB 32.957 32.957 33.010 -0.053 RESID 65 (K): H 7.058 7.058 7.716 -0.658 RESID 66 (Y): N 115.421 115.421 118.174 -2.753 RESID 66 (Y): HA 4.888 4.888 4.689 0.199 RESID 66 (Y): C 173.061 173.061 172.561 0.500 RESID 66 (Y): CA 54.529 54.529 55.636 -1.107 RESID 66 (Y): CB 36.669 36.669 41.300 -4.630 RESID 66 (Y): H 7.784 7.784 8.187 -0.403 RESID 67 (P): HA 4.357 4.357 4.656 -0.299 RESID 67 (P): CA 64.510 64.510 63.884 0.626 RESID 67 (P): CB 31.905 31.905 32.461 -0.556 RESID 68 (D): N 117.110 117.110 118.316 -1.206 RESID 68 (D): HA 4.727 4.727 4.398 0.329 RESID 68 (D): C 175.024 175.024 177.076 -2.052 RESID 68 (D): CA 54.743 54.743 55.666 -0.923 RESID 68 (D): CB 40.494 40.494 40.173 0.321 RESID 68 (D): H 8.548 8.548 7.585 0.963 RESID 69 (D): N 122.994 122.994 116.208 6.786 RESID 69 (D): HA 4.991 4.991 4.180 0.811 RESID 69 (D): C 174.782 174.782 177.921 -3.139 RESID 69 (D): CA 54.315 54.315 53.715 0.600 RESID 69 (D): CB 40.163 40.163 39.925 0.237 RESID 69 (D): H 7.545 7.545 8.273 -0.728 RESID 70 (G): N 107.712 107.712 109.897 -2.185 RESID 70 (G): C 173.987 173.987 175.770 -1.783 RESID 70 (G): CA 47.332 47.332 47.864 -0.532 RESID 70 (G): H 7.879 7.879 7.958 -0.079 RESID 71 (D): N 119.785 119.785 121.520 -1.735 RESID 71 (D): HA 4.195 4.195 4.447 -0.252 RESID 71 (D): C 177.114 177.114 178.189 -1.075 RESID 71 (D): CA 57.052 57.052 58.142 -1.090 RESID 71 (D): CB 39.345 39.345 40.863 -1.518 RESID 71 (D): H 8.447 8.447 8.207 0.240 RESID 72 (L): N 119.776 119.776 120.766 -0.990 RESID 72 (L): HA 3.867 3.867 3.903 -0.036 RESID 72 (L): C 176.531 176.531 178.077 -1.546 RESID 72 (L): CA 57.452 57.452 57.560 -0.108 RESID 72 (L): CB 41.735 41.735 41.254 0.481 RESID 72 (L): H 7.562 7.562 7.560 0.002 RESID 73 (S): N 113.964 113.964 115.938 -1.974 RESID 73 (S): HA 3.605 3.605 3.848 -0.243 RESID 73 (S): C 174.610 174.610 176.470 -1.860 RESID 73 (S): CA 62.161 62.161 61.719 0.442 RESID 73 (S): CB 62.158 62.158 62.538 -0.380 RESID 73 (S): H 8.050 8.050 8.550 -0.500 RESID 74 (E): N 119.742 119.742 123.741 -3.999 RESID 74 (E): HA 4.071 4.071 4.018 0.053 RESID 74 (E): C 178.089 178.089 178.973 -0.884 RESID 74 (E): CA 59.102 59.102 59.570 -0.468 RESID 74 (E): CB 29.213 29.213 29.565 -0.352 RESID 74 (E): H 8.623 8.623 8.226 0.397 RESID 75 (L): N 122.325 122.325 120.547 1.778 RESID 75 (L): HA 4.243 4.243 4.099 0.144 RESID 75 (L): C 177.962 177.962 178.862 -0.900 RESID 75 (L): CA 57.380 57.380 57.717 -0.337 RESID 75 (L): CB 41.404 41.404 41.465 -0.061 RESID 75 (L): H 7.255 7.255 8.311 -1.056 RESID 76 (V): N 119.514 119.514 120.614 -1.100 RESID 76 (V): HA 3.587 3.587 3.630 -0.043 RESID 76 (V): C 176.909 176.909 178.233 -1.324 RESID 76 (V): CA 67.260 67.260 67.784 -0.524 RESID 76 (V): CB 30.943 30.943 31.452 -0.509 RESID 76 (V): H 8.235 8.235 8.758 -0.523 RESID 77 (E): N 118.692 118.692 119.924 -1.232 RESID 77 (E): HA 3.739 3.739 3.874 -0.135 RESID 77 (E): C 177.692 177.692 179.266 -1.574 RESID 77 (E): CA 61.007 61.007 60.107 0.900 RESID 77 (E): CB 29.157 29.157 29.280 -0.123 RESID 77 (E): H 8.204 8.204 8.895 -0.691 RESID 78 (E): N 121.945 121.945 119.577 2.368 RESID 78 (E): HA 4.028 4.028 4.049 -0.021 RESID 78 (E): C 176.559 176.559 178.939 -2.380 RESID 78 (E): CA 59.574 59.574 59.935 -0.361 RESID 78 (E): CB 29.885 29.885 29.706 0.179 RESID 78 (E): H 8.058 8.058 8.547 -0.489 RESID 79 (Y): N 119.945 119.945 121.335 -1.390 RESID 79 (Y): HA 4.400 4.400 4.247 0.153 RESID 79 (Y): C 178.365 178.365 178.133 0.232 RESID 79 (Y): CA 60.101 60.101 60.412 -0.311 RESID 79 (Y): CB 38.638 38.638 38.258 0.380 RESID 79 (Y): H 8.347 8.347 8.642 -0.295 RESID 80 (L): N 123.586 123.586 118.787 4.799 RESID 80 (L): HA 3.649 3.649 3.817 -0.168 RESID 80 (L): C 177.594 177.594 179.103 -1.509 RESID 80 (L): CA 58.679 58.679 58.163 0.516 RESID 80 (L): CB 40.642 40.642 40.990 -0.348 RESID 80 (L): H 9.113 9.113 8.690 0.423 RESID 81 (D): N 121.522 121.522 119.897 1.625 RESID 81 (D): HA 4.406 4.406 4.315 0.091 RESID 81 (D): C 178.021 178.021 178.480 -0.459 RESID 81 (D): CA 57.689 57.689 58.379 -0.690 RESID 81 (D): CB 40.642 40.642 40.866 -0.224 RESID 81 (D): H 8.228 8.228 8.761 -0.533 RESID 82 (D): N 120.931 120.931 119.921 1.010 RESID 82 (D): HA 4.422 4.422 4.526 -0.104 RESID 82 (D): C 178.342 178.342 179.042 -0.700 RESID 82 (D): CA 57.907 57.907 57.710 0.197 RESID 82 (D): CB 40.833 40.833 40.734 0.099 RESID 82 (D): H 9.139 9.139 8.794 0.345 RESID 83 (T): N 118.686 118.686 117.818 0.868 RESID 83 (T): HA 3.415 3.415 3.834 -0.419 RESID 83 (T): C 173.663 173.663 176.390 -2.727 RESID 83 (T): CA 67.258 67.258 67.170 0.088 RESID 83 (T): CB 68.017 68.017 68.912 -0.895 RESID 83 (T): H 8.394 8.394 8.790 -0.396 RESID 84 (Y): N 122.004 122.004 122.781 -0.777 RESID 84 (Y): HA 3.743 3.743 4.122 -0.379 RESID 84 (Y): C 177.983 177.983 177.441 0.542 RESID 84 (Y): CA 62.107 62.107 62.081 0.026 RESID 84 (Y): CB 38.451 38.451 38.514 -0.063 RESID 84 (Y): H 8.561 8.561 8.911 -0.350 RESID 85 (T): N 116.249 116.249 115.815 0.434 RESID 85 (T): HA 3.409 3.409 3.822 -0.413 RESID 85 (T): C 174.628 174.628 176.376 -1.748 RESID 85 (T): CA 66.483 66.483 66.353 0.130 RESID 85 (T): CB 68.604 68.604 68.715 -0.111 RESID 85 (T): H 8.749 8.749 8.689 0.060 RESID 86 (L): N 121.835 121.835 120.211 1.624 RESID 86 (L): HA 3.555 3.555 3.889 -0.334 RESID 86 (L): C 176.057 176.057 179.390 -3.333 RESID 86 (L): CA 58.006 58.006 57.189 0.817 RESID 86 (L): CB 41.773 41.773 40.675 1.098 RESID 86 (L): H 7.257 7.257 8.383 -1.126 RESID 87 (F): N 111.264 111.264 116.687 -5.423 RESID 87 (F): HA 3.977 3.977 4.070 -0.093 RESID 87 (F): C 174.687 174.687 177.244 -2.557 RESID 87 (F): CA 60.740 60.740 60.868 -0.128 RESID 87 (F): CB 38.431 38.431 37.746 0.685 RESID 87 (F): H 7.168 7.168 8.401 -1.233 RESID 88 (S): N 112.848 112.848 113.765 -0.917 RESID 88 (S): HA 4.207 4.207 4.189 0.018 RESID 88 (S): C 172.760 172.760 174.243 -1.483 RESID 88 (S): CA 58.725 58.725 59.145 -0.420 RESID 88 (S): CB 63.342 63.342 63.001 0.341 RESID 88 (S): H 7.290 7.290 7.871 -0.581 RESID 89 (S): N 116.554 116.554 117.158 -0.604 RESID 89 (S): HA 4.347 4.347 4.304 0.043 RESID 89 (S): C 172.251 172.251 173.630 -1.379 RESID 89 (S): CA 57.597 57.597 58.065 -0.468 RESID 89 (S): CB 64.426 64.426 64.032 0.394 RESID 89 (S): H 7.064 7.064 7.768 -0.704 RESID 90 (Y): N 122.348 122.348 116.648 5.700 RESID 90 (Y): HA 4.343 4.343 4.839 -0.496 RESID 90 (Y): C 175.043 175.043 176.261 -1.218 RESID 90 (Y): CA 58.972 58.972 59.428 -0.456 RESID 90 (Y): CB 37.626 37.626 40.461 -2.835 RESID 90 (Y): H 8.446 8.446 8.284 0.162 RESID 91 (G): N 111.349 111.349 105.232 6.117 RESID 91 (G): C 170.874 170.874 173.662 -2.788 RESID 91 (G): CA 44.734 44.734 43.245 1.489 RESID 91 (G): H 7.820 7.820 7.636 0.184 RESID 92 (I): N 121.703 121.703 122.323 -0.620 RESID 92 (I): HA 3.878 3.878 3.815 0.063 RESID 92 (I): C 173.956 173.956 175.598 -1.642 RESID 92 (I): CA 60.127 60.127 60.245 -0.118 RESID 92 (I): CB 38.442 38.442 36.839 1.603 RESID 92 (I): H 8.032 8.032 8.431 -0.399 RESID 93 (N): N 125.791 125.791 127.288 -1.497 RESID 93 (N): HA 4.914 4.914 4.678 0.236 RESID 93 (N): C 173.468 173.468 175.510 -2.042 RESID 93 (N): CA 51.442 51.442 52.760 -1.318 RESID 93 (N): CB 40.147 40.147 39.839 0.308 RESID 93 (N): H 8.423 8.423 8.359 0.064 RESID 94 (D): N 122.019 122.019 127.504 -5.485 RESID 94 (D): HA 4.491 4.491 4.523 -0.032 RESID 94 (D): CA 59.118 59.118 59.025 0.093 RESID 94 (D): CB 39.288 39.288 39.662 -0.374 RESID 94 (D): H 8.710 8.710 8.925 -0.215 RESID 95 (P): HA 4.154 4.154 4.249 -0.095 RESID 95 (P): CA 66.554 66.554 66.114 0.440 RESID 95 (P): CB 30.749 30.749 31.446 -0.697 RESID 96 (E): N 117.965 117.965 117.693 0.272 RESID 96 (E): HA 3.861 3.861 4.103 -0.242 RESID 96 (E): C 177.730 177.730 179.057 -1.327 RESID 96 (E): CA 59.882 59.882 60.141 -0.259 RESID 96 (E): CB 28.838 28.838 29.145 -0.307 RESID 96 (E): H 7.954 7.954 8.241 -0.287 RESID 97 (L): N 124.427 124.427 121.676 2.751 RESID 97 (L): HA 4.109 4.109 4.033 0.076 RESID 97 (L): C 177.211 177.211 178.922 -1.711 RESID 97 (L): CA 58.051 58.051 58.506 -0.455 RESID 97 (L): CB 41.771 41.771 41.881 -0.110 RESID 97 (L): H 7.825 7.825 8.691 -0.866 RESID 98 (Q): N 117.195 117.195 116.311 0.884 RESID 98 (Q): HA 3.990 3.990 4.056 -0.066 RESID 98 (Q): C 177.762 177.762 178.764 -1.002 RESID 98 (Q): CA 58.623 58.623 58.681 -0.058 RESID 98 (Q): CB 28.001 28.001 27.884 0.117 RESID 98 (Q): H 8.481 8.481 8.900 -0.419 RESID 99 (R): N 119.687 119.687 120.722 -1.035 RESID 99 (R): HA 3.922 3.922 4.224 -0.302 RESID 99 (R): C 176.055 176.055 178.330 -2.275 RESID 99 (R): CA 59.613 59.613 58.398 1.216 RESID 99 (R): CB 30.322 30.322 29.995 0.327 RESID 99 (R): H 7.836 7.836 7.401 0.435 RESID 100 (W): N 119.762 119.762 123.120 -3.358 RESID 100 (W): HA 4.229 4.229 4.714 -0.485 RESID 100 (W): C 176.004 176.004 178.821 -2.817 RESID 100 (W): CA 62.005 62.005 61.420 0.585 RESID 100 (W): CB 28.948 28.948 29.135 -0.187 RESID 100 (W): H 7.731 7.731 9.036 -1.305 RESID 101 (Q): N 115.464 115.464 117.057 -1.593 RESID 101 (Q): HA 3.485 3.485 3.700 -0.215 RESID 101 (Q): C 177.498 177.498 178.527 -1.029 RESID 101 (Q): CA 59.164 59.164 59.735 -0.571 RESID 101 (Q): CB 28.082 28.082 27.953 0.129 RESID 101 (Q): H 8.277 8.277 9.017 -0.740 RESID 102 (K): N 119.856 119.856 120.091 -0.235 RESID 102 (K): HA 3.912 3.912 3.889 0.023 RESID 102 (K): C 178.364 178.364 179.133 -0.769 RESID 102 (K): CA 59.179 59.179 59.661 -0.482 RESID 102 (K): CB 31.825 31.825 32.190 -0.365 RESID 102 (K): H 8.047 8.047 7.679 0.368 RESID 103 (T): N 121.217 121.217 115.739 5.478 RESID 103 (T): HA 3.658 3.658 3.846 -0.188 RESID 103 (T): C 174.266 174.266 176.252 -1.986 RESID 103 (T): CA 66.206 66.206 67.073 -0.868 RESID 103 (T): CB 67.515 67.515 68.685 -1.170 RESID 103 (T): H 8.816 8.816 8.501 0.315 RESID 104 (K): N 122.265 122.265 121.003 1.262 RESID 104 (K): HA 3.051 3.051 3.277 -0.226 RESID 104 (K): C 176.952 176.952 178.605 -1.653 RESID 104 (K): CA 60.520 60.520 58.913 1.607 RESID 104 (K): CB 30.340 30.340 30.858 -0.518 RESID 104 (K): H 8.258 8.258 7.961 0.297 RESID 105 (E): N 118.912 118.912 120.075 -1.163 RESID 105 (E): HA 3.598 3.598 3.732 -0.134 RESID 105 (E): C 178.038 178.038 179.314 -1.276 RESID 105 (E): CA 59.518 59.518 59.517 0.000 RESID 105 (E): CB 29.032 29.032 29.109 -0.077 RESID 105 (E): H 7.963 7.963 8.433 -0.470 RESID 106 (R): N 120.201 120.201 119.326 0.875 RESID 106 (R): HA 3.696 3.696 3.971 -0.275 RESID 106 (R): C 177.744 177.744 178.825 -1.081 RESID 106 (R): CA 59.994 59.994 59.080 0.914 RESID 106 (R): CB 30.788 30.788 29.972 0.816 RESID 106 (R): H 7.940 7.940 8.404 -0.464 RESID 107 (L): N 120.982 120.982 121.017 -0.035 RESID 107 (L): HA 3.745 3.745 3.890 -0.145 RESID 107 (L): C 176.173 176.173 178.599 -2.426 RESID 107 (L): CA 57.437 57.437 58.234 -0.797 RESID 107 (L): CB 40.869 40.869 41.720 -0.851 RESID 107 (L): H 8.242 8.242 8.102 0.140 RESID 108 (F): N 117.793 117.793 118.498 -0.705 RESID 108 (F): HA 4.002 4.002 4.241 -0.239 RESID 108 (F): C 177.654 177.654 177.655 -0.001 RESID 108 (F): CA 61.189 61.189 62.160 -0.971 RESID 108 (F): CB 36.785 36.785 38.330 -1.545 RESID 108 (F): H 8.772 8.772 8.882 -0.110 RESID 109 (R): N 121.726 121.726 119.178 2.548 RESID 109 (R): HA 4.006 4.006 4.058 -0.052 RESID 109 (R): C 177.785 177.785 178.969 -1.184 RESID 109 (R): CA 59.342 59.342 58.230 1.112 RESID 109 (R): CB 29.798 29.798 29.179 0.619 RESID 109 (R): H 7.865 7.865 7.917 -0.052 RESID 110 (L): N 121.486 121.486 119.602 1.884 RESID 110 (L): HA 4.094 4.094 3.977 0.117 RESID 110 (L): C 178.537 178.537 179.130 -0.593 RESID 110 (L): CA 57.841 57.841 58.404 -0.563 RESID 110 (L): CB 40.821 40.821 41.652 -0.831 RESID 110 (L): H 7.338 7.338 7.708 -0.370 RESID 111 (F): N 115.883 115.883 118.486 -2.603 RESID 111 (F): HA 4.316 4.316 4.138 0.178 RESID 111 (F): C 175.369 175.369 177.788 -2.419 RESID 111 (F): CA 59.079 59.079 60.716 -1.637 RESID 111 (F): CB 38.511 38.511 37.715 0.796 RESID 111 (F): H 7.584 7.584 8.454 -0.870 RESID 112 (S): N 111.693 111.693 113.650 -1.957 RESID 112 (S): HA 4.329 4.329 4.374 -0.045 RESID 112 (S): C 173.353 173.353 175.033 -1.680 RESID 112 (S): CA 59.050 59.050 60.142 -1.093 RESID 112 (S): CB 63.841 63.841 63.739 0.102 RESID 112 (S): H 7.554 7.554 8.449 -0.895 RESID 113 (G): N 109.665 109.665 108.343 1.322 RESID 113 (G): C 173.407 173.407 174.875 -1.468 RESID 113 (G): CA 45.374 45.374 44.818 0.556 RESID 113 (G): H 7.781 7.781 7.833 -0.052 RESID 114 (E): N 121.028 121.028 121.587 -0.559 RESID 114 (E): HA 4.002 4.002 3.916 0.086 RESID 114 (E): C 175.971 175.971 178.229 -2.258 RESID 114 (E): CA 58.310 58.310 59.602 -1.292 RESID 114 (E): CB 30.164 30.164 29.565 0.599 RESID 114 (E): H 8.414 8.414 8.265 0.149 RESID 115 (Y): N 118.828 118.828 116.622 2.206 RESID 115 (Y): HA 4.312 4.312 4.497 -0.185 RESID 115 (Y): C 175.248 175.248 178.148 -2.900 RESID 115 (Y): CA 59.734 59.734 59.718 0.016 RESID 115 (Y): CB 38.371 38.371 38.192 0.179 RESID 115 (Y): H 7.939 7.939 7.882 0.057 RESID 116 (I): N 120.412 120.412 119.432 0.980 RESID 116 (I): HA 3.743 3.743 3.654 0.089 RESID 116 (I): C 175.591 175.591 177.982 -2.391 RESID 116 (I): CA 62.136 62.136 64.069 -1.933 RESID 116 (I): CB 37.227 37.227 36.338 0.889 RESID 116 (I): H 7.892 7.892 8.437 -0.545 RESID 117 (S): N 117.142 117.142 114.465 2.677 RESID 117 (S): HA 4.141 4.141 4.128 0.013 RESID 117 (S): C 174.795 174.795 176.851 -2.056 RESID 117 (S): CA 60.437 60.437 61.700 -1.263 RESID 117 (S): CB 62.987 62.987 62.672 0.315 RESID 117 (S): H 8.127 8.127 7.726 0.401 RESID 118 (T): N 115.779 115.779 117.177 -1.398 RESID 118 (T): HA 3.987 3.987 4.163 -0.176 RESID 118 (T): C 174.025 174.025 175.769 -1.744 RESID 118 (T): CA 64.026 64.026 64.660 -0.634 RESID 118 (T): CB 68.953 68.953 68.743 0.210 RESID 118 (T): H 7.872 7.872 7.517 0.355 RESID 119 (L): N 122.845 122.845 120.706 2.139 RESID 119 (L): HA 4.048 4.048 4.119 -0.071 RESID 119 (L): C 176.246 176.246 178.193 -1.947 RESID 119 (L): CA 56.081 56.081 57.394 -1.313 RESID 119 (L): CB 42.205 42.205 42.392 -0.187 RESID 119 (L): H 7.679 7.679 8.008 -0.329 RESID 120 (M): N 117.447 117.447 115.632 1.815 RESID 120 (M): HA 4.243 4.243 4.304 -0.061 RESID 120 (M): C 174.594 174.594 177.691 -3.097 RESID 120 (M): CA 55.470 55.470 57.497 -2.027 RESID 120 (M): CB 32.606 32.606 32.801 -0.195 RESID 120 (M): H 7.812 7.812 8.096 -0.284 RESID 121 (K): N 121.578 121.578 118.953 2.625 RESID 121 (K): HA 4.235 4.235 4.315 -0.080 RESID 121 (K): C 174.539 174.539 176.025 -1.486 RESID 121 (K): CA 56.481 56.481 56.579 -0.098 RESID 121 (K): CB 32.966 32.966 33.425 -0.459 RESID 121 (K): H 7.790 7.790 8.175 -0.385 N HA C CA CB H RESID 3 (E): -0.418 -0.606 -0.951 2.281 -0.074 -0.026 RESID 4 (Y): -1.207 0.246 -0.809 -2.530 0.073 -0.116 RESID 5 (S): 5.475 -0.723 -0.707 2.235 -2.662 0.031 RESID 6 (P): ----- -0.055 ----- 1.134 0.366 ----- RESID 8 (R): ----- -0.281 ----- 0.196 0.269 ----- RESID 9 (H): -1.864 0.036 -1.807 -0.640 0.730 -0.782 RESID 10 (D): 2.589 -0.200 -1.979 0.150 -0.738 0.171 RESID 11 (V): -1.443 -0.399 -2.631 0.201 0.349 0.157 RESID 12 (A): 0.628 -0.245 -0.181 -0.259 -0.334 -0.856 RESID 13 (Q): 0.618 0.144 -2.448 -0.548 -0.539 0.532 RESID 14 (L): 0.621 -0.778 -1.756 -0.031 0.359 -0.870 RESID 15 (K): 0.968 0.012 -2.517 0.391 0.043 0.194 RESID 16 (F): -0.082 0.153 -0.372 -1.797 0.002 -1.109 RESID 17 (L): 1.922 -0.355 -1.140 -0.572 1.032 -0.102 RESID 18 (C): -2.229 0.074 -0.223 2.537 1.575 0.037 RESID 19 (E): 3.105 -0.237 -2.762 -0.260 -0.018 0.223 RESID 20 (S): 0.512 -0.090 -1.704 -0.342 -0.930 -0.211 RESID 21 (L): -2.358 -0.048 -2.104 -0.230 -0.386 -0.349 RESID 22 (Y): -0.713 -0.220 -2.396 2.433 -0.480 -1.748 RESID 23 (D): 0.284 -0.138 0.292 -0.446 -0.760 0.521 RESID 24 (E): 1.038 0.006 -1.123 -0.634 -0.173 -0.035 RESID 25 (G): 2.649 ----- -2.489 0.091 ----- -0.200 RESID 26 (I): -1.608 0.003 -0.139 -1.668 -1.164 -0.109 RESID 27 (A): 0.601 0.068 -1.028 -0.638 -0.358 -0.861 RESID 28 (T): 1.653 -0.465 -2.266 0.829 -0.890 -0.164 RESID 29 (L): 0.442 0.049 -1.421 -0.754 0.537 -1.026 RESID 30 (G): ----- ----- ----- -1.145 ----- ----- RESID 31 (D): -0.840 -0.445 -0.155 0.246 -1.442 -0.243 RESID 32 (S): -3.463 -0.167 2.225 -2.127 -0.067 -0.680 RESID 33 (H): ----- 0.115 ----- -1.788 -0.329 ----- RESID 34 (H): 2.544 0.359 ----- -1.417 0.424 -0.775 RESID 35 (G): 1.651 ----- -2.406 0.002 ----- -0.042 RESID 36 (W): 1.889 -0.034 -1.436 0.523 -0.192 0.548 RESID 37 (V): 5.132 -0.630 -1.206 0.993 -0.564 -0.591 RESID 38 (N): 1.372 -0.640 -1.526 1.904 -0.758 -1.225 RESID 39 (D): 1.260 -0.405 -2.964 -0.331 -0.648 -0.060 RESID 40 (P): ----- -0.227 ----- -0.946 0.820 ----- RESID 41 (T): 1.400 -0.136 -1.616 0.020 0.077 -0.189 RESID 42 (S): 0.906 -0.240 -3.123 0.028 0.156 -0.185 RESID 43 (A): -3.295 0.025 -0.488 -0.287 -0.153 -0.412 RESID 44 (V): 1.302 0.184 -1.798 -0.958 0.428 -0.186 RESID 45 (N): 3.767 0.015 -1.725 0.199 -0.553 0.202 RESID 46 (L): 1.829 -0.007 -0.764 -0.245 -0.746 -0.439 RESID 47 (Q): -0.022 0.070 -0.798 -0.644 -0.486 0.111 RESID 48 (L): 3.371 0.012 -1.293 -0.661 0.505 -0.971 RESID 49 (N): -0.170 -0.101 -0.290 -1.267 -0.572 -0.393 RESID 50 (D): -0.517 -0.129 -1.145 -0.201 -0.638 -0.497 RESID 51 (L): 1.780 0.310 -2.134 -0.786 -0.939 -1.019 RESID 52 (I): 1.364 -0.159 -1.774 0.920 0.627 -0.477 RESID 53 (E): -1.336 0.005 -0.695 -0.457 -0.367 0.139 RESID 54 (H): -0.048 0.064 -0.798 -0.396 0.184 -0.723 RESID 55 (I): 1.966 -0.490 -1.443 0.936 -0.901 -0.213 RESID 56 (A): -0.530 -0.132 -0.008 -0.082 -0.250 0.258 RESID 57 (S): -1.363 -0.073 -0.952 -0.586 -0.142 -0.893 RESID 58 (F): 1.140 -0.308 0.237 1.142 0.432 0.238 RESID 59 (V): 0.436 0.590 -2.479 -0.947 -0.028 0.388 RESID 60 (M): 1.597 0.136 -1.273 -0.243 -0.561 -1.147 RESID 61 (S): -1.833 -0.118 ----- -0.136 -0.380 -0.935 RESID 62 (F): 2.121 -0.323 ----- -0.214 1.765 -0.135 RESID 63 (K): -0.521 -0.174 -1.172 -0.376 0.809 -0.091 RESID 64 (I): -0.944 -0.227 -1.481 -0.571 0.249 -0.637 RESID 65 (K): 1.733 -0.512 -2.016 0.078 -0.053 -0.658 RESID 66 (Y): -2.753 0.199 0.500 -1.107 -4.630 -0.403 RESID 67 (P): ----- -0.299 ----- 0.626 -0.556 ----- RESID 68 (D): -1.206 0.329 -2.052 -0.923 0.321 0.963 RESID 69 (D): 6.786 0.811 -3.139 0.600 0.237 -0.728 RESID 70 (G): -2.185 ----- -1.783 -0.532 ----- -0.079 RESID 71 (D): -1.735 -0.252 -1.075 -1.090 -1.518 0.240 RESID 72 (L): -0.990 -0.036 -1.546 -0.108 0.481 0.002 RESID 73 (S): -1.974 -0.243 -1.860 0.442 -0.380 -0.500 RESID 74 (E): -3.999 0.053 -0.884 -0.468 -0.352 0.397 RESID 75 (L): 1.778 0.144 -0.900 -0.337 -0.061 -1.056 RESID 76 (V): -1.100 -0.043 -1.324 -0.524 -0.509 -0.523 RESID 77 (E): -1.232 -0.135 -1.574 0.900 -0.123 -0.691 RESID 78 (E): 2.368 -0.021 -2.380 -0.361 0.179 -0.489 RESID 79 (Y): -1.390 0.153 0.232 -0.311 0.380 -0.295 RESID 80 (L): 4.799 -0.168 -1.509 0.516 -0.348 0.423 RESID 81 (D): 1.625 0.091 -0.459 -0.690 -0.224 -0.533 RESID 82 (D): 1.010 -0.104 -0.700 0.197 0.099 0.345 RESID 83 (T): 0.868 -0.419 -2.727 0.088 -0.895 -0.396 RESID 84 (Y): -0.777 -0.379 0.542 0.026 -0.063 -0.350 RESID 85 (T): 0.434 -0.413 -1.748 0.130 -0.111 0.060 RESID 86 (L): 1.624 -0.334 -3.333 0.817 1.098 -1.126 RESID 87 (F): -5.423 -0.093 -2.557 -0.128 0.685 -1.233 RESID 88 (S): -0.917 0.018 -1.483 -0.420 0.341 -0.581 RESID 89 (S): -0.604 0.043 -1.379 -0.468 0.394 -0.704 RESID 90 (Y): 5.700 -0.496 -1.218 -0.456 -2.835 0.162 RESID 91 (G): 6.117 ----- -2.788 1.489 ----- 0.184 RESID 92 (I): -0.620 0.063 -1.642 -0.118 1.603 -0.399 RESID 93 (N): -1.497 0.236 -2.042 -1.318 0.308 0.064 RESID 94 (D): -5.485 -0.032 ----- 0.093 -0.374 -0.215 RESID 95 (P): ----- -0.095 ----- 0.440 -0.697 ----- RESID 96 (E): 0.272 -0.242 -1.327 -0.259 -0.307 -0.287 RESID 97 (L): 2.751 0.076 -1.711 -0.455 -0.110 -0.866 RESID 98 (Q): 0.884 -0.066 -1.002 -0.058 0.117 -0.419 RESID 99 (R): -1.035 -0.302 -2.275 1.216 0.327 0.435 RESID 100 (W): -3.358 -0.485 -2.817 0.585 -0.187 -1.305 RESID 101 (Q): -1.593 -0.215 -1.029 -0.571 0.129 -0.740 RESID 102 (K): -0.235 0.023 -0.769 -0.482 -0.365 0.368 RESID 103 (T): 5.478 -0.188 -1.986 -0.868 -1.170 0.315 RESID 104 (K): 1.262 -0.226 -1.653 1.607 -0.518 0.297 RESID 105 (E): -1.163 -0.134 -1.276 0.000 -0.077 -0.470 RESID 106 (R): 0.875 -0.275 -1.081 0.914 0.816 -0.464 RESID 107 (L): -0.035 -0.145 -2.426 -0.797 -0.851 0.140 RESID 108 (F): -0.705 -0.239 -0.001 -0.971 -1.545 -0.110 RESID 109 (R): 2.548 -0.052 -1.184 1.112 0.619 -0.052 RESID 110 (L): 1.884 0.117 -0.593 -0.563 -0.831 -0.370 RESID 111 (F): -2.603 0.178 -2.419 -1.637 0.796 -0.870 RESID 112 (S): -1.957 -0.045 -1.680 -1.093 0.102 -0.895 RESID 113 (G): 1.322 ----- -1.468 0.556 ----- -0.052 RESID 114 (E): -0.559 0.086 -2.258 -1.292 0.599 0.149 RESID 115 (Y): 2.206 -0.185 -2.900 0.016 0.179 0.057 RESID 116 (I): 0.980 0.089 -2.391 -1.933 0.889 -0.545 RESID 117 (S): 2.677 0.013 -2.056 -1.263 0.315 0.401 RESID 118 (T): -1.398 -0.176 -1.744 -0.634 0.210 0.355 RESID 119 (L): 2.139 -0.071 -1.947 -1.313 -0.187 -0.329 RESID 120 (M): 1.815 -0.061 -3.097 -2.027 -0.195 -0.284 RESID 121 (K): 2.625 -0.080 -1.486 -0.098 -0.459 -0.385 DATA CS_STAT_INFO N RMS: 2.285 ppm Count: 112 Average Difference: -0.441 +/- 2.252 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 125 Average Difference: 0.104 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.731 ppm Count: 108 Average Difference: 1.454 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 0.946 ppm Count: 119 Average Difference: 0.186 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 113 Average Difference: 0.162 +/- 0.827 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 112 Average Difference: 0.286 +/- 0.493 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 122.949 122.949 122.352 0.597 RESID 2 (D): HA 4.444 4.444 4.867 -0.423 RESID 2 (D): C 174.891 174.891 174.823 0.068 RESID 2 (D): CA 53.622 53.622 54.229 -0.607 RESID 2 (D): CB 41.319 41.319 41.511 -0.192 RESID 2 (D): H 8.386 8.386 8.401 -0.015 RESID 3 (E): N 119.296 119.296 122.646 -3.350 RESID 3 (E): HA 3.864 3.864 4.360 -0.496 RESID 3 (E): C 175.006 175.006 175.606 -0.600 RESID 3 (E): CA 58.073 58.073 55.663 2.410 RESID 3 (E): CB 29.567 29.567 28.951 0.616 RESID 3 (E): H 8.601 8.601 8.605 -0.004 RESID 4 (Y): N 118.038 118.038 121.313 -3.275 RESID 4 (Y): HA 4.453 4.453 4.251 0.202 RESID 4 (Y): C 174.761 174.761 177.009 -2.248 RESID 4 (Y): CA 57.574 57.574 58.673 -1.099 RESID 4 (Y): CB 38.995 38.995 38.081 0.914 RESID 4 (Y): H 8.049 8.049 8.060 -0.011 RESID 5 (S): N 118.519 118.519 114.938 3.581 RESID 5 (S): HA 4.444 4.444 4.529 -0.085 RESID 5 (S): C 171.907 171.907 172.944 -1.037 RESID 5 (S): CA 57.173 57.173 56.447 0.727 RESID 5 (S): CB 62.104 62.104 62.867 -0.763 RESID 5 (S): H 7.759 7.759 8.050 -0.291 RESID 6 (P): HA 4.444 4.444 4.433 0.011 RESID 6 (P): CA 63.597 63.597 63.432 0.165 RESID 6 (P): CB 32.048 32.048 32.408 -0.360 RESID 8 (R): HA 3.788 3.788 4.103 -0.315 RESID 8 (R): CA 59.500 59.500 60.122 -0.622 RESID 8 (R): CB 29.581 29.581 29.831 -0.250 RESID 9 (H): N 118.064 118.064 117.781 0.283 RESID 9 (H): HA 4.282 4.282 4.276 0.006 RESID 9 (H): C 176.264 176.264 177.737 -1.473 RESID 9 (H): CA 59.043 59.043 59.404 -0.361 RESID 9 (H): CB 30.389 30.389 29.606 0.783 RESID 9 (H): H 7.291 7.291 8.560 -1.269 RESID 10 (D): N 122.089 122.089 119.404 2.685 RESID 10 (D): HA 4.583 4.583 4.860 -0.277 RESID 10 (D): C 177.261 177.261 178.820 -1.559 RESID 10 (D): CA 57.872 57.872 57.551 0.321 RESID 10 (D): CB 40.569 40.569 39.898 0.671 RESID 10 (D): H 8.221 8.221 8.915 -0.694 RESID 11 (V): N 119.318 119.318 121.776 -2.458 RESID 11 (V): HA 3.487 3.487 3.878 -0.391 RESID 11 (V): C 175.661 175.661 177.839 -2.178 RESID 11 (V): CA 66.879 66.879 66.802 0.077 RESID 11 (V): CB 31.426 31.426 31.641 -0.215 RESID 11 (V): H 8.850 8.850 7.540 1.310 RESID 12 (A): N 121.749 121.749 122.875 -1.126 RESID 12 (A): HA 3.769 3.769 3.817 -0.048 RESID 12 (A): C 179.484 179.484 179.458 0.026 RESID 12 (A): CA 55.268 55.268 55.651 -0.383 RESID 12 (A): CB 17.742 17.742 17.995 -0.253 RESID 12 (A): H 7.676 7.676 8.867 -1.191 RESID 13 (Q): N 119.544 119.544 118.241 1.303 RESID 13 (Q): HA 4.007 4.007 3.737 0.270 RESID 13 (Q): C 176.075 176.075 178.430 -2.355 RESID 13 (Q): CA 58.232 58.232 59.202 -0.970 RESID 13 (Q): CB 27.750 27.750 28.155 -0.406 RESID 13 (Q): H 8.151 8.151 8.526 -0.375 RESID 14 (L): N 121.127 121.127 121.052 0.075 RESID 14 (L): HA 3.556 3.556 4.136 -0.580 RESID 14 (L): C 176.935 176.935 178.492 -1.557 RESID 14 (L): CA 57.724 57.724 58.353 -0.629 RESID 14 (L): CB 41.687 41.687 41.368 0.319 RESID 14 (L): H 7.889 7.889 8.632 -0.743 RESID 15 (K): N 120.458 120.458 117.806 2.652 RESID 15 (K): HA 2.662 2.662 3.024 -0.362 RESID 15 (K): C 176.022 176.022 178.563 -2.541 RESID 15 (K): CA 60.038 60.038 58.751 1.287 RESID 15 (K): CB 32.211 32.211 31.143 1.068 RESID 15 (K): H 8.174 8.174 7.765 0.409 RESID 16 (F): N 119.257 119.257 122.459 -3.202 RESID 16 (F): HA 4.187 4.187 3.939 0.248 RESID 16 (F): C 177.917 177.917 177.334 0.583 RESID 16 (F): CA 60.330 60.330 61.333 -1.003 RESID 16 (F): CB 38.494 38.494 39.017 -0.523 RESID 16 (F): H 7.855 7.855 8.656 -0.801 RESID 17 (L): N 121.489 121.489 119.921 1.568 RESID 17 (L): HA 3.598 3.598 3.888 -0.290 RESID 17 (L): C 177.988 177.988 178.974 -0.986 RESID 17 (L): CA 57.962 57.962 58.303 -0.341 RESID 17 (L): CB 41.698 41.698 40.349 1.349 RESID 17 (L): H 8.560 8.560 8.817 -0.257 RESID 18 (C): N 116.216 116.216 118.332 -2.116 RESID 18 (C): HA 4.235 4.235 4.103 0.132 RESID 18 (C): C 176.987 176.987 177.324 -0.337 RESID 18 (C): CA 65.574 65.574 63.021 2.553 RESID 18 (C): CB 27.304 27.304 25.443 1.861 RESID 18 (C): H 8.194 8.194 7.892 0.302 RESID 19 (E): N 123.947 123.947 120.371 3.576 RESID 19 (E): HA 3.885 3.885 4.098 -0.213 RESID 19 (E): C 176.436 176.436 179.251 -2.815 RESID 19 (E): CA 59.886 59.886 59.666 0.220 RESID 19 (E): CB 29.281 29.281 29.179 0.102 RESID 19 (E): H 8.842 8.842 8.828 0.014 RESID 20 (S): N 116.500 116.500 116.179 0.321 RESID 20 (S): HA 4.056 4.056 3.981 0.075 RESID 20 (S): C 174.835 174.835 176.773 -1.938 RESID 20 (S): CA 61.729 61.729 61.858 -0.128 RESID 20 (S): CB 62.360 62.360 62.814 -0.454 RESID 20 (S): H 8.198 8.198 8.329 -0.131 RESID 21 (L): N 121.186 121.186 122.954 -1.768 RESID 21 (L): HA 3.911 3.911 4.098 -0.187 RESID 21 (L): C 175.905 175.905 179.136 -3.231 RESID 21 (L): CA 57.953 57.953 58.029 -0.076 RESID 21 (L): CB 41.609 41.609 41.945 -0.336 RESID 21 (L): H 7.970 7.970 8.473 -0.503 RESID 22 (Y): N 119.690 119.690 120.484 -0.794 RESID 22 (Y): HA 4.318 4.318 4.597 -0.279 RESID 22 (Y): C 175.453 175.453 178.327 -2.874 RESID 22 (Y): CA 62.240 62.240 60.116 2.124 RESID 22 (Y): CB 37.143 37.143 38.006 -0.863 RESID 22 (Y): H 7.473 7.473 8.946 -1.473 RESID 23 (D): N 118.291 118.291 119.316 -1.025 RESID 23 (D): HA 4.047 4.047 4.421 -0.374 RESID 23 (D): C 178.796 178.796 178.577 0.219 RESID 23 (D): CA 57.284 57.284 57.961 -0.677 RESID 23 (D): CB 39.883 39.883 41.209 -1.326 RESID 23 (D): H 8.249 8.249 8.381 -0.132 RESID 24 (E): N 120.605 120.605 119.467 1.138 RESID 24 (E): HA 3.931 3.931 3.998 -0.067 RESID 24 (E): C 178.457 178.457 179.366 -0.909 RESID 24 (E): CA 58.561 58.561 59.208 -0.647 RESID 24 (E): CB 28.922 28.922 29.129 -0.207 RESID 24 (E): H 8.347 8.347 8.754 -0.407 RESID 25 (G): N 111.777 111.777 108.931 2.846 RESID 25 (G): C 173.906 173.906 176.290 -2.384 RESID 25 (G): CA 47.468 47.468 47.351 0.117 RESID 25 (G): H 8.701 8.701 8.726 -0.024 RESID 26 (I): N 122.263 122.263 123.762 -1.499 RESID 26 (I): HA 3.757 3.757 3.803 -0.046 RESID 26 (I): C 178.116 178.116 178.186 -0.070 RESID 26 (I): CA 62.231 62.231 63.541 -1.310 RESID 26 (I): CB 35.688 35.688 36.958 -1.270 RESID 26 (I): H 8.717 8.717 7.723 0.994 RESID 27 (A): N 122.092 122.092 122.067 0.025 RESID 27 (A): HA 3.960 3.960 4.029 -0.069 RESID 27 (A): C 178.428 178.428 179.125 -0.697 RESID 27 (A): CA 54.493 54.493 55.342 -0.849 RESID 27 (A): CB 18.050 18.050 18.234 -0.184 RESID 27 (A): H 7.672 7.672 8.077 -0.405 RESID 28 (T): N 115.031 115.031 113.546 1.485 RESID 28 (T): HA 3.734 3.734 4.265 -0.531 RESID 28 (T): C 174.403 174.403 177.262 -2.859 RESID 28 (T): CA 65.750 65.750 65.534 0.216 RESID 28 (T): CB 68.530 68.530 69.272 -0.742 RESID 28 (T): H 7.554 7.554 7.806 -0.252 RESID 29 (L): N 121.356 121.356 121.129 0.227 RESID 29 (L): HA 3.810 3.810 4.096 -0.286 RESID 29 (L): C 176.694 176.694 178.402 -1.708 RESID 29 (L): CA 56.494 56.494 57.018 -0.524 RESID 29 (L): CB 42.179 42.179 41.554 0.625 RESID 29 (L): H 7.580 7.580 8.875 -1.295 RESID 30 (G): CA 44.903 44.903 44.536 0.367 RESID 31 (D): N 119.983 119.983 122.579 -2.596 RESID 31 (D): HA 4.563 4.563 4.564 -0.001 RESID 31 (D): C 175.609 175.609 175.459 0.150 RESID 31 (D): CA 53.883 53.883 55.049 -1.166 RESID 31 (D): CB 41.558 41.558 40.399 1.159 RESID 31 (D): H 8.017 8.017 7.651 0.366 RESID 32 (S): N 118.027 118.027 119.372 -1.345 RESID 32 (S): HA 4.191 4.191 4.664 -0.473 RESID 32 (S): C 178.747 178.747 174.505 4.242 RESID 32 (S): CA 59.247 59.247 57.437 1.810 RESID 32 (S): CB 63.224 63.224 63.268 -0.044 RESID 32 (S): H 8.284 8.284 8.087 0.197 RESID 33 (H): HA 4.345 4.345 4.346 -0.001 RESID 33 (H): CA 57.029 57.029 58.770 -1.741 RESID 33 (H): CB 29.559 29.559 29.783 -0.224 RESID 34 (H): N 117.885 117.885 116.845 1.040 RESID 34 (H): HA 4.484 4.484 4.118 0.366 RESID 34 (H): CA 55.947 55.947 56.250 -0.303 RESID 34 (H): CB 29.767 29.767 29.624 0.143 RESID 34 (H): H 7.896 7.896 8.519 -0.623 RESID 35 (G): N 108.681 108.681 103.612 5.069 RESID 35 (G): C 172.466 172.466 174.260 -1.794 RESID 35 (G): CA 45.299 45.299 44.607 0.692 RESID 35 (G): H 7.864 7.864 8.066 -0.202 RESID 36 (W): N 120.973 120.973 119.595 1.378 RESID 36 (W): HA 4.494 4.494 4.705 -0.211 RESID 36 (W): C 174.594 174.594 176.942 -2.348 RESID 36 (W): CA 57.866 57.866 55.825 2.041 RESID 36 (W): CB 29.587 29.587 30.085 -0.499 RESID 36 (W): H 7.809 7.809 7.522 0.287 RESID 37 (V): N 122.778 122.778 115.521 7.257 RESID 37 (V): HA 3.787 3.787 4.253 -0.466 RESID 37 (V): C 173.396 173.396 175.253 -1.857 RESID 37 (V): CA 61.284 61.284 60.856 0.428 RESID 37 (V): CB 33.534 33.534 33.495 0.039 RESID 37 (V): H 7.712 7.712 8.200 -0.488 RESID 38 (N): N 121.869 121.869 120.678 1.191 RESID 38 (N): HA 4.235 4.235 4.684 -0.449 RESID 38 (N): C 172.186 172.186 174.337 -2.151 RESID 38 (N): CA 54.070 54.070 53.177 0.893 RESID 38 (N): CB 40.629 40.629 39.261 1.369 RESID 38 (N): H 7.768 7.768 8.561 -0.793 RESID 39 (D): N 123.332 123.332 128.966 -5.634 RESID 39 (D): HA 4.859 4.859 5.055 -0.196 RESID 39 (D): C 173.301 173.301 175.641 -2.340 RESID 39 (D): CA 49.860 49.860 52.989 -3.129 RESID 39 (D): CB 41.708 41.708 42.231 -0.523 RESID 39 (D): H 8.300 8.300 8.602 -0.302 RESID 40 (P): HA 4.156 4.156 4.728 -0.572 RESID 40 (P): CA 63.934 63.934 64.345 -0.411 RESID 40 (P): CB 32.892 32.892 32.091 0.801 RESID 41 (T): N 107.824 107.824 104.812 3.012 RESID 41 (T): HA 4.191 4.191 4.227 -0.036 RESID 41 (T): C 173.405 173.405 174.537 -1.132 RESID 41 (T): CA 61.283 61.283 61.657 -0.374 RESID 41 (T): CB 69.351 69.351 68.814 0.537 RESID 41 (T): H 7.923 7.923 7.704 0.219 RESID 42 (S): N 118.745 118.745 118.554 0.191 RESID 42 (S): HA 4.187 4.187 4.401 -0.214 RESID 42 (S): C 172.750 172.750 175.776 -3.026 RESID 42 (S): CA 58.320 58.320 58.312 0.008 RESID 42 (S): CB 64.569 64.569 65.055 -0.485 RESID 42 (S): H 7.705 7.705 7.910 -0.205 RESID 43 (A): N 124.591 124.591 128.826 -4.235 RESID 43 (A): HA 3.960 3.960 3.975 -0.015 RESID 43 (A): C 178.795 178.795 179.194 -0.399 RESID 43 (A): CA 55.136 55.136 55.468 -0.332 RESID 43 (A): CB 18.144 18.144 17.974 0.169 RESID 43 (A): H 8.540 8.540 8.809 -0.269 RESID 44 (V): N 115.734 115.734 117.018 -1.284 RESID 44 (V): HA 3.719 3.719 3.475 0.244 RESID 44 (V): C 176.057 176.057 177.899 -1.842 RESID 44 (V): CA 64.702 64.702 65.885 -1.183 RESID 44 (V): CB 31.735 31.735 30.642 1.093 RESID 44 (V): H 7.836 7.836 8.167 -0.331 RESID 45 (N): N 123.038 123.038 118.621 4.417 RESID 45 (N): HA 4.044 4.044 4.067 -0.023 RESID 45 (N): C 176.022 176.022 177.648 -1.626 RESID 45 (N): CA 56.835 56.835 56.184 0.651 RESID 45 (N): CB 37.721 37.721 38.168 -0.447 RESID 45 (N): H 7.709 7.709 7.716 -0.007 RESID 46 (L): N 122.005 122.005 120.678 1.327 RESID 46 (L): HA 3.926 3.926 3.860 0.066 RESID 46 (L): C 178.192 178.192 179.280 -1.088 RESID 46 (L): CA 58.043 58.043 58.287 -0.244 RESID 46 (L): CB 40.830 40.830 41.586 -0.756 RESID 46 (L): H 8.239 8.239 8.683 -0.444 RESID 47 (Q): N 119.394 119.394 118.355 1.039 RESID 47 (Q): HA 3.971 3.971 3.900 0.071 RESID 47 (Q): C 177.762 177.762 178.772 -1.010 RESID 47 (Q): CA 58.691 58.691 59.187 -0.496 RESID 47 (Q): CB 28.127 28.127 28.593 -0.466 RESID 47 (Q): H 7.825 7.825 8.449 -0.624 RESID 48 (L): N 122.808 122.808 119.943 2.865 RESID 48 (L): HA 3.743 3.743 3.708 0.035 RESID 48 (L): C 177.366 177.366 178.895 -1.529 RESID 48 (L): CA 58.274 58.274 58.474 -0.201 RESID 48 (L): CB 41.459 41.459 40.575 0.884 RESID 48 (L): H 7.625 7.625 8.824 -1.199 RESID 49 (N): N 117.784 117.784 118.196 -0.412 RESID 49 (N): HA 4.286 4.286 4.411 -0.125 RESID 49 (N): C 176.893 176.893 177.512 -0.619 RESID 49 (N): CA 56.136 56.136 57.289 -1.153 RESID 49 (N): CB 37.610 37.610 38.262 -0.652 RESID 49 (N): H 7.797 7.797 8.454 -0.657 RESID 50 (D): N 120.887 120.887 121.395 -0.508 RESID 50 (D): HA 4.304 4.304 4.378 -0.074 RESID 50 (D): C 177.452 177.452 178.800 -1.348 RESID 50 (D): CA 57.387 57.387 57.606 -0.219 RESID 50 (D): CB 40.590 40.590 41.039 -0.450 RESID 50 (D): H 7.868 7.868 8.536 -0.668 RESID 51 (L): N 123.117 123.117 118.978 4.139 RESID 51 (L): HA 4.158 4.158 4.420 -0.262 RESID 51 (L): C 177.345 177.345 179.013 -1.668 RESID 51 (L): CA 57.964 57.964 57.996 -0.032 RESID 51 (L): CB 41.001 41.001 41.222 -0.221 RESID 51 (L): H 7.627 7.627 8.617 -0.990 RESID 52 (I): N 120.007 120.007 121.370 -1.363 RESID 52 (I): HA 3.367 3.367 3.557 -0.190 RESID 52 (I): C 176.246 176.246 178.049 -1.803 RESID 52 (I): CA 67.020 67.020 66.544 0.476 RESID 52 (I): CB 38.182 38.182 37.502 0.680 RESID 52 (I): H 8.309 8.309 8.793 -0.484 RESID 53 (E): N 117.619 117.619 119.095 -1.476 RESID 53 (E): HA 3.931 3.931 3.939 -0.008 RESID 53 (E): C 178.193 178.193 178.761 -0.568 RESID 53 (E): CA 59.453 59.453 59.932 -0.479 RESID 53 (E): CB 29.348 29.348 29.456 -0.108 RESID 53 (E): H 7.965 7.965 8.326 -0.361 RESID 54 (H): N 120.335 120.335 120.866 -0.531 RESID 54 (H): HA 4.312 4.312 4.305 0.007 RESID 54 (H): C 177.331 177.331 177.915 -0.584 RESID 54 (H): CA 59.562 59.562 59.074 0.488 RESID 54 (H): CB 30.197 30.197 30.204 -0.007 RESID 54 (H): H 8.117 8.117 8.563 -0.446 RESID 55 (I): N 120.694 120.694 119.383 1.311 RESID 55 (I): HA 3.439 3.439 3.629 -0.190 RESID 55 (I): C 176.281 176.281 177.761 -1.480 RESID 55 (I): CA 65.951 65.951 65.325 0.626 RESID 55 (I): CB 37.029 37.029 37.713 -0.684 RESID 55 (I): H 8.655 8.655 8.927 -0.272 RESID 56 (A): N 123.896 123.896 123.401 0.495 RESID 56 (A): HA 3.761 3.761 3.916 -0.155 RESID 56 (A): C 179.581 179.581 179.640 -0.059 RESID 56 (A): CA 55.612 55.612 55.634 -0.022 RESID 56 (A): CB 17.649 17.649 18.097 -0.448 RESID 56 (A): H 9.063 9.063 8.535 0.528 RESID 57 (S): N 114.014 114.014 116.394 -2.380 RESID 57 (S): HA 4.165 4.165 4.225 -0.060 RESID 57 (S): C 175.540 175.540 176.641 -1.101 RESID 57 (S): CA 61.491 61.491 62.238 -0.747 RESID 57 (S): CB 62.640 62.640 63.138 -0.498 RESID 57 (S): H 7.918 7.918 8.727 -0.809 RESID 58 (F): N 125.013 125.013 124.254 0.759 RESID 58 (F): HA 4.018 4.018 4.358 -0.340 RESID 58 (F): C 177.343 177.343 177.631 -0.288 RESID 58 (F): CA 61.676 61.676 61.005 0.671 RESID 58 (F): CB 39.184 39.184 38.940 0.244 RESID 58 (F): H 8.024 8.024 8.808 -0.784 RESID 59 (V): N 120.373 120.373 120.028 0.345 RESID 59 (V): HA 3.657 3.657 3.319 0.338 RESID 59 (V): C 175.403 175.403 177.883 -2.480 RESID 59 (V): CA 66.102 66.102 67.468 -1.366 RESID 59 (V): CB 31.438 31.438 31.607 -0.169 RESID 59 (V): H 9.263 9.263 9.028 0.235 RESID 60 (M): N 120.360 120.360 119.697 0.663 RESID 60 (M): HA 4.002 4.002 3.867 0.135 RESID 60 (M): C 177.417 177.417 178.509 -1.092 RESID 60 (M): CA 59.396 59.396 60.125 -0.729 RESID 60 (M): CB 31.986 31.986 32.585 -0.599 RESID 60 (M): H 7.826 7.826 8.700 -0.874 RESID 61 (S): N 113.289 113.289 114.857 -1.568 RESID 61 (S): HA 4.035 4.035 4.096 -0.062 RESID 61 (S): CA 61.619 61.619 61.622 -0.003 RESID 61 (S): CB 62.600 62.600 63.001 -0.401 RESID 61 (S): H 7.230 7.230 8.307 -1.077 RESID 62 (F): N 126.395 126.395 123.882 2.513 RESID 62 (F): HA 3.641 3.641 3.949 -0.308 RESID 62 (F): CA 61.944 61.944 62.092 -0.148 RESID 62 (F): CB 40.462 40.462 38.848 1.614 RESID 62 (F): H 8.681 8.681 8.600 0.081 RESID 63 (K): N 116.676 116.676 119.673 -2.997 RESID 63 (K): HA 4.032 4.032 4.402 -0.370 RESID 63 (K): C 177.262 177.262 178.116 -0.854 RESID 63 (K): CA 58.688 58.688 58.964 -0.276 RESID 63 (K): CB 32.849 32.849 31.800 1.049 RESID 63 (K): H 8.585 8.585 8.816 -0.231 RESID 64 (I): N 117.020 117.020 117.920 -0.900 RESID 64 (I): HA 3.523 3.523 3.929 -0.406 RESID 64 (I): C 176.151 176.151 177.115 -0.964 RESID 64 (I): CA 62.993 62.993 63.566 -0.572 RESID 64 (I): CB 38.177 38.177 37.776 0.401 RESID 64 (I): H 6.751 6.751 7.390 -0.639 RESID 65 (K): N 120.165 120.165 119.055 1.110 RESID 65 (K): HA 3.439 3.439 4.189 -0.750 RESID 65 (K): C 175.133 175.133 176.401 -1.268 RESID 65 (K): CA 58.955 58.955 57.200 1.755 RESID 65 (K): CB 32.957 32.957 33.805 -0.848 RESID 65 (K): H 7.058 7.058 7.655 -0.597 RESID 66 (Y): N 115.421 115.421 121.381 -5.960 RESID 66 (Y): HA 4.888 4.888 4.899 -0.011 RESID 66 (Y): C 173.061 173.061 174.258 -1.197 RESID 66 (Y): CA 54.529 54.529 55.237 -0.708 RESID 66 (Y): CB 36.669 36.669 38.944 -2.275 RESID 66 (Y): H 7.784 7.784 8.441 -0.657 RESID 67 (P): HA 4.357 4.357 4.421 -0.064 RESID 67 (P): CA 64.510 64.510 64.430 0.080 RESID 67 (P): CB 31.905 31.905 31.920 -0.015 RESID 68 (D): N 117.110 117.110 117.403 -0.293 RESID 68 (D): HA 4.727 4.727 4.431 0.296 RESID 68 (D): C 175.024 175.024 176.824 -1.800 RESID 68 (D): CA 54.743 54.743 55.286 -0.543 RESID 68 (D): CB 40.494 40.494 40.121 0.373 RESID 68 (D): H 8.548 8.548 8.235 0.313 RESID 69 (D): N 122.994 122.994 118.311 4.683 RESID 69 (D): HA 4.991 4.991 4.643 0.348 RESID 69 (D): C 174.782 174.782 178.060 -3.278 RESID 69 (D): CA 54.315 54.315 54.490 -0.175 RESID 69 (D): CB 40.163 40.163 40.402 -0.239 RESID 69 (D): H 7.545 7.545 7.873 -0.328 RESID 70 (G): N 107.712 107.712 109.316 -1.604 RESID 70 (G): C 173.987 173.987 175.698 -1.711 RESID 70 (G): CA 47.332 47.332 47.777 -0.445 RESID 70 (G): H 7.879 7.879 7.952 -0.073 RESID 71 (D): N 119.785 119.785 120.535 -0.750 RESID 71 (D): HA 4.195 4.195 4.486 -0.291 RESID 71 (D): C 177.114 177.114 177.769 -0.655 RESID 71 (D): CA 57.052 57.052 57.111 -0.059 RESID 71 (D): CB 39.345 39.345 40.670 -1.325 RESID 71 (D): H 8.447 8.447 8.051 0.396 RESID 72 (L): N 119.776 119.776 121.067 -1.291 RESID 72 (L): HA 3.867 3.867 3.953 -0.086 RESID 72 (L): C 176.531 176.531 178.210 -1.679 RESID 72 (L): CA 57.452 57.452 58.173 -0.721 RESID 72 (L): CB 41.735 41.735 41.912 -0.177 RESID 72 (L): H 7.562 7.562 8.006 -0.444 RESID 73 (S): N 113.964 113.964 115.338 -1.374 RESID 73 (S): HA 3.605 3.605 3.987 -0.382 RESID 73 (S): C 174.610 174.610 176.442 -1.832 RESID 73 (S): CA 62.161 62.161 62.608 -0.446 RESID 73 (S): CB 62.158 62.158 63.054 -0.896 RESID 73 (S): H 8.050 8.050 8.941 -0.891 RESID 74 (E): N 119.742 119.742 122.201 -2.459 RESID 74 (E): HA 4.071 4.071 3.993 0.078 RESID 74 (E): C 178.089 178.089 179.039 -0.950 RESID 74 (E): CA 59.102 59.102 59.640 -0.538 RESID 74 (E): CB 29.213 29.213 29.550 -0.337 RESID 74 (E): H 8.623 8.623 7.888 0.735 RESID 75 (L): N 122.325 122.325 119.979 2.346 RESID 75 (L): HA 4.243 4.243 4.159 0.084 RESID 75 (L): C 177.962 177.962 179.096 -1.134 RESID 75 (L): CA 57.380 57.380 57.856 -0.476 RESID 75 (L): CB 41.404 41.404 41.260 0.144 RESID 75 (L): H 7.255 7.255 8.245 -0.990 RESID 76 (V): N 119.514 119.514 120.469 -0.955 RESID 76 (V): HA 3.587 3.587 3.630 -0.043 RESID 76 (V): C 176.909 176.909 178.270 -1.361 RESID 76 (V): CA 67.260 67.260 67.199 0.061 RESID 76 (V): CB 30.943 30.943 31.034 -0.091 RESID 76 (V): H 8.235 8.235 8.950 -0.715 RESID 77 (E): N 118.692 118.692 119.596 -0.904 RESID 77 (E): HA 3.739 3.739 3.884 -0.145 RESID 77 (E): C 177.692 177.692 179.146 -1.454 RESID 77 (E): CA 61.007 61.007 60.228 0.779 RESID 77 (E): CB 29.157 29.157 29.042 0.115 RESID 77 (E): H 8.204 8.204 9.068 -0.864 RESID 78 (E): N 121.945 121.945 119.733 2.212 RESID 78 (E): HA 4.028 4.028 4.059 -0.031 RESID 78 (E): C 176.559 176.559 178.943 -2.384 RESID 78 (E): CA 59.574 59.574 59.876 -0.302 RESID 78 (E): CB 29.885 29.885 29.654 0.231 RESID 78 (E): H 8.058 8.058 8.060 -0.002 RESID 79 (Y): N 119.945 119.945 121.964 -2.019 RESID 79 (Y): HA 4.400 4.400 4.174 0.226 RESID 79 (Y): C 178.365 178.365 178.325 0.040 RESID 79 (Y): CA 60.101 60.101 62.042 -1.942 RESID 79 (Y): CB 38.638 38.638 38.352 0.286 RESID 79 (Y): H 8.347 8.347 8.729 -0.382 RESID 80 (L): N 123.586 123.586 119.436 4.150 RESID 80 (L): HA 3.649 3.649 3.775 -0.126 RESID 80 (L): C 177.594 177.594 179.170 -1.576 RESID 80 (L): CA 58.679 58.679 58.517 0.162 RESID 80 (L): CB 40.642 40.642 41.153 -0.511 RESID 80 (L): H 9.113 9.113 9.058 0.055 RESID 81 (D): N 121.522 121.522 119.337 2.185 RESID 81 (D): HA 4.406 4.406 4.363 0.043 RESID 81 (D): C 178.021 178.021 178.824 -0.803 RESID 81 (D): CA 57.689 57.689 58.285 -0.596 RESID 81 (D): CB 40.642 40.642 40.790 -0.148 RESID 81 (D): H 8.228 8.228 8.675 -0.447 RESID 82 (D): N 120.931 120.931 120.254 0.677 RESID 82 (D): HA 4.422 4.422 4.546 -0.124 RESID 82 (D): C 178.342 178.342 178.763 -0.421 RESID 82 (D): CA 57.907 57.907 57.280 0.627 RESID 82 (D): CB 40.833 40.833 41.037 -0.204 RESID 82 (D): H 9.139 9.139 8.723 0.416 RESID 83 (T): N 118.686 118.686 117.058 1.628 RESID 83 (T): HA 3.415 3.415 3.548 -0.133 RESID 83 (T): C 173.663 173.663 176.571 -2.908 RESID 83 (T): CA 67.258 67.258 66.887 0.371 RESID 83 (T): CB 68.017 68.017 68.827 -0.810 RESID 83 (T): H 8.394 8.394 8.608 -0.214 RESID 84 (Y): N 122.004 122.004 123.314 -1.310 RESID 84 (Y): HA 3.743 3.743 4.227 -0.484 RESID 84 (Y): C 177.983 177.983 177.847 0.136 RESID 84 (Y): CA 62.107 62.107 61.569 0.538 RESID 84 (Y): CB 38.451 38.451 38.128 0.323 RESID 84 (Y): H 8.561 8.561 8.854 -0.293 RESID 85 (T): N 116.249 116.249 114.961 1.288 RESID 85 (T): HA 3.409 3.409 3.755 -0.346 RESID 85 (T): C 174.628 174.628 175.631 -1.003 RESID 85 (T): CA 66.483 66.483 66.415 0.068 RESID 85 (T): CB 68.604 68.604 68.568 0.036 RESID 85 (T): H 8.749 8.749 8.507 0.242 RESID 86 (L): N 121.835 121.835 118.883 2.952 RESID 86 (L): HA 3.555 3.555 3.931 -0.376 RESID 86 (L): C 176.057 176.057 178.905 -2.848 RESID 86 (L): CA 58.006 58.006 56.308 1.698 RESID 86 (L): CB 41.773 41.773 41.308 0.465 RESID 86 (L): H 7.257 7.257 7.884 -0.627 RESID 87 (F): N 111.264 111.264 117.504 -6.240 RESID 87 (F): HA 3.977 3.977 4.166 -0.189 RESID 87 (F): C 174.687 174.687 177.813 -3.126 RESID 87 (F): CA 60.740 60.740 60.584 0.156 RESID 87 (F): CB 38.431 38.431 38.377 0.054 RESID 87 (F): H 7.168 7.168 8.315 -1.147 RESID 88 (S): N 112.848 112.848 111.223 1.625 RESID 88 (S): HA 4.207 4.207 4.428 -0.221 RESID 88 (S): C 172.760 172.760 174.099 -1.339 RESID 88 (S): CA 58.725 58.725 58.607 0.118 RESID 88 (S): CB 63.342 63.342 62.652 0.690 RESID 88 (S): H 7.290 7.290 8.199 -0.909 RESID 89 (S): N 116.554 116.554 116.347 0.207 RESID 89 (S): HA 4.347 4.347 4.547 -0.200 RESID 89 (S): C 172.251 172.251 174.591 -2.340 RESID 89 (S): CA 57.597 57.597 57.644 -0.047 RESID 89 (S): CB 64.426 64.426 64.580 -0.154 RESID 89 (S): H 7.064 7.064 7.469 -0.405 RESID 90 (Y): N 122.348 122.348 122.031 0.317 RESID 90 (Y): HA 4.343 4.343 4.155 0.188 RESID 90 (Y): C 175.043 175.043 174.863 0.180 RESID 90 (Y): CA 58.972 58.972 61.173 -2.201 RESID 90 (Y): CB 37.626 37.626 38.855 -1.230 RESID 90 (Y): H 8.446 8.446 8.663 -0.217 RESID 91 (G): N 111.349 111.349 102.135 9.214 RESID 91 (G): C 170.874 170.874 172.661 -1.787 RESID 91 (G): CA 44.734 44.734 43.261 1.473 RESID 91 (G): H 7.820 7.820 7.688 0.132 RESID 92 (I): N 121.703 121.703 119.596 2.107 RESID 92 (I): HA 3.878 3.878 3.857 0.021 RESID 92 (I): C 173.956 173.956 175.493 -1.537 RESID 92 (I): CA 60.127 60.127 60.678 -0.551 RESID 92 (I): CB 38.442 38.442 36.591 1.851 RESID 92 (I): H 8.032 8.032 8.359 -0.327 RESID 93 (N): N 125.791 125.791 125.513 0.278 RESID 93 (N): HA 4.914 4.914 4.848 0.066 RESID 93 (N): C 173.468 173.468 175.454 -1.986 RESID 93 (N): CA 51.442 51.442 52.019 -0.577 RESID 93 (N): CB 40.147 40.147 40.661 -0.514 RESID 93 (N): H 8.423 8.423 8.209 0.214 RESID 94 (D): N 122.019 122.019 125.387 -3.368 RESID 94 (D): HA 4.491 4.491 4.455 0.036 RESID 94 (D): CA 59.118 59.118 59.605 -0.487 RESID 94 (D): CB 39.288 39.288 39.745 -0.457 RESID 94 (D): H 8.710 8.710 9.016 -0.306 RESID 95 (P): HA 4.154 4.154 4.243 -0.089 RESID 95 (P): CA 66.554 66.554 66.205 0.349 RESID 95 (P): CB 30.749 30.749 31.386 -0.637 RESID 96 (E): N 117.965 117.965 117.770 0.195 RESID 96 (E): HA 3.861 3.861 4.064 -0.203 RESID 96 (E): C 177.730 177.730 178.905 -1.175 RESID 96 (E): CA 59.882 59.882 60.095 -0.213 RESID 96 (E): CB 28.838 28.838 28.935 -0.097 RESID 96 (E): H 7.954 7.954 8.363 -0.409 RESID 97 (L): N 124.427 124.427 121.579 2.848 RESID 97 (L): HA 4.109 4.109 3.937 0.172 RESID 97 (L): C 177.211 177.211 178.894 -1.683 RESID 97 (L): CA 58.051 58.051 58.355 -0.304 RESID 97 (L): CB 41.771 41.771 41.697 0.074 RESID 97 (L): H 7.825 7.825 8.271 -0.446 RESID 98 (Q): N 117.195 117.195 117.242 -0.047 RESID 98 (Q): HA 3.990 3.990 3.999 -0.009 RESID 98 (Q): C 177.762 177.762 179.087 -1.325 RESID 98 (Q): CA 58.623 58.623 58.526 0.097 RESID 98 (Q): CB 28.001 28.001 27.894 0.107 RESID 98 (Q): H 8.481 8.481 8.840 -0.359 RESID 99 (R): N 119.687 119.687 120.964 -1.277 RESID 99 (R): HA 3.922 3.922 4.032 -0.110 RESID 99 (R): C 176.055 176.055 178.697 -2.642 RESID 99 (R): CA 59.613 59.613 59.551 0.062 RESID 99 (R): CB 30.322 30.322 30.256 0.066 RESID 99 (R): H 7.836 7.836 7.858 -0.022 RESID 100 (W): N 119.762 119.762 122.426 -2.664 RESID 100 (W): HA 4.229 4.229 4.542 -0.313 RESID 100 (W): C 176.004 176.004 178.772 -2.768 RESID 100 (W): CA 62.005 62.005 61.516 0.489 RESID 100 (W): CB 28.948 28.948 29.139 -0.191 RESID 100 (W): H 7.731 7.731 8.981 -1.250 RESID 101 (Q): N 115.464 115.464 115.511 -0.047 RESID 101 (Q): HA 3.485 3.485 3.860 -0.375 RESID 101 (Q): C 177.498 177.498 178.532 -1.034 RESID 101 (Q): CA 59.164 59.164 59.613 -0.449 RESID 101 (Q): CB 28.082 28.082 28.033 0.049 RESID 101 (Q): H 8.277 8.277 8.796 -0.519 RESID 102 (K): N 119.856 119.856 119.666 0.190 RESID 102 (K): HA 3.912 3.912 4.121 -0.209 RESID 102 (K): C 178.364 178.364 179.018 -0.654 RESID 102 (K): CA 59.179 59.179 59.314 -0.135 RESID 102 (K): CB 31.825 31.825 32.337 -0.512 RESID 102 (K): H 8.047 8.047 8.039 0.008 RESID 103 (T): N 121.217 121.217 117.112 4.105 RESID 103 (T): HA 3.658 3.658 3.900 -0.241 RESID 103 (T): C 174.266 174.266 176.427 -2.161 RESID 103 (T): CA 66.206 66.206 66.841 -0.635 RESID 103 (T): CB 67.515 67.515 68.381 -0.866 RESID 103 (T): H 8.816 8.816 8.447 0.369 RESID 104 (K): N 122.265 122.265 120.324 1.941 RESID 104 (K): HA 3.051 3.051 3.510 -0.459 RESID 104 (K): C 176.952 176.952 178.738 -1.786 RESID 104 (K): CA 60.520 60.520 59.468 1.052 RESID 104 (K): CB 30.340 30.340 31.020 -0.680 RESID 104 (K): H 8.258 8.258 8.396 -0.138 RESID 105 (E): N 118.912 118.912 119.838 -0.926 RESID 105 (E): HA 3.598 3.598 3.901 -0.303 RESID 105 (E): C 178.038 178.038 178.933 -0.895 RESID 105 (E): CA 59.518 59.518 59.231 0.287 RESID 105 (E): CB 29.032 29.032 29.147 -0.115 RESID 105 (E): H 7.963 7.963 7.506 0.457 RESID 106 (R): N 120.201 120.201 119.305 0.896 RESID 106 (R): HA 3.696 3.696 3.950 -0.254 RESID 106 (R): C 177.744 177.744 178.972 -1.228 RESID 106 (R): CA 59.994 59.994 59.136 0.858 RESID 106 (R): CB 30.788 30.788 29.994 0.794 RESID 106 (R): H 7.940 7.940 8.414 -0.474 RESID 107 (L): N 120.982 120.982 119.949 1.033 RESID 107 (L): HA 3.745 3.745 3.956 -0.211 RESID 107 (L): C 176.173 176.173 178.734 -2.561 RESID 107 (L): CA 57.437 57.437 57.846 -0.409 RESID 107 (L): CB 40.869 40.869 41.604 -0.735 RESID 107 (L): H 8.242 8.242 7.925 0.317 RESID 108 (F): N 117.793 117.793 118.028 -0.235 RESID 108 (F): HA 4.002 4.002 4.203 -0.201 RESID 108 (F): C 177.654 177.654 177.632 0.022 RESID 108 (F): CA 61.189 61.189 61.810 -0.621 RESID 108 (F): CB 36.785 36.785 38.507 -1.722 RESID 108 (F): H 8.772 8.772 7.994 0.778 RESID 109 (R): N 121.726 121.726 118.188 3.538 RESID 109 (R): HA 4.006 4.006 3.967 0.039 RESID 109 (R): C 177.785 177.785 178.373 -0.588 RESID 109 (R): CA 59.342 59.342 58.592 0.750 RESID 109 (R): CB 29.798 29.798 28.810 0.988 RESID 109 (R): H 7.865 7.865 8.565 -0.700 RESID 110 (L): N 121.486 121.486 118.608 2.878 RESID 110 (L): HA 4.094 4.094 3.534 0.560 RESID 110 (L): C 178.537 178.537 179.107 -0.570 RESID 110 (L): CA 57.841 57.841 56.081 1.760 RESID 110 (L): CB 40.821 40.821 40.620 0.201 RESID 110 (L): H 7.338 7.338 7.303 0.035 RESID 111 (F): N 115.883 115.883 116.761 -0.878 RESID 111 (F): HA 4.316 4.316 4.158 0.158 RESID 111 (F): C 175.369 175.369 177.363 -1.994 RESID 111 (F): CA 59.079 59.079 60.147 -1.068 RESID 111 (F): CB 38.511 38.511 38.499 0.012 RESID 111 (F): H 7.584 7.584 7.544 0.040 RESID 112 (S): N 111.693 111.693 113.736 -2.043 RESID 112 (S): HA 4.329 4.329 4.481 -0.152 RESID 112 (S): C 173.353 173.353 175.107 -1.754 RESID 112 (S): CA 59.050 59.050 59.017 0.033 RESID 112 (S): CB 63.841 63.841 63.115 0.726 RESID 112 (S): H 7.554 7.554 8.204 -0.650 RESID 113 (G): N 109.665 109.665 109.088 0.577 RESID 113 (G): C 173.407 173.407 175.570 -2.163 RESID 113 (G): CA 45.374 45.374 45.135 0.239 RESID 113 (G): H 7.781 7.781 7.573 0.208 RESID 114 (E): N 121.028 121.028 123.010 -1.982 RESID 114 (E): HA 4.002 4.002 4.004 -0.002 RESID 114 (E): C 175.971 175.971 178.499 -2.528 RESID 114 (E): CA 58.310 58.310 58.916 -0.606 RESID 114 (E): CB 30.164 30.164 29.339 0.825 RESID 114 (E): H 8.414 8.414 7.960 0.454 RESID 115 (Y): N 118.828 118.828 116.142 2.686 RESID 115 (Y): HA 4.312 4.312 4.652 -0.340 RESID 115 (Y): C 175.248 175.248 178.440 -3.192 RESID 115 (Y): CA 59.734 59.734 58.808 0.926 RESID 115 (Y): CB 38.371 38.371 38.114 0.257 RESID 115 (Y): H 7.939 7.939 7.083 0.856 RESID 116 (I): N 120.412 120.412 121.124 -0.712 RESID 116 (I): HA 3.743 3.743 3.411 0.332 RESID 116 (I): C 175.591 175.591 177.874 -2.283 RESID 116 (I): CA 62.136 62.136 63.815 -1.679 RESID 116 (I): CB 37.227 37.227 36.007 1.220 RESID 116 (I): H 7.892 7.892 7.248 0.644 RESID 117 (S): N 117.142 117.142 113.481 3.661 RESID 117 (S): HA 4.141 4.141 4.131 0.010 RESID 117 (S): C 174.795 174.795 175.469 -0.674 RESID 117 (S): CA 60.437 60.437 61.559 -1.122 RESID 117 (S): CB 62.987 62.987 62.615 0.372 RESID 117 (S): H 8.127 8.127 8.720 -0.593 RESID 118 (T): N 115.779 115.779 113.576 2.203 RESID 118 (T): HA 3.987 3.987 4.218 -0.231 RESID 118 (T): C 174.025 174.025 175.821 -1.796 RESID 118 (T): CA 64.026 64.026 63.626 0.400 RESID 118 (T): CB 68.953 68.953 69.603 -0.650 RESID 118 (T): H 7.872 7.872 7.532 0.340 RESID 119 (L): N 122.845 122.845 123.673 -0.828 RESID 119 (L): HA 4.048 4.048 3.865 0.183 RESID 119 (L): C 176.246 176.246 176.507 -0.261 RESID 119 (L): CA 56.081 56.081 57.545 -1.464 RESID 119 (L): CB 42.205 42.205 42.518 -0.313 RESID 119 (L): H 7.679 7.679 8.210 -0.531 RESID 120 (M): N 117.447 117.447 114.378 3.069 RESID 120 (M): HA 4.243 4.243 4.580 -0.337 RESID 120 (M): C 174.594 174.594 175.845 -1.251 RESID 120 (M): CA 55.470 55.470 55.094 0.376 RESID 120 (M): CB 32.606 32.606 33.107 -0.501 RESID 120 (M): H 7.812 7.812 8.082 -0.270 RESID 121 (K): N 121.578 121.578 124.096 -2.518 RESID 121 (K): HA 4.235 4.235 4.088 0.147 RESID 121 (K): C 174.539 174.539 176.768 -2.229 RESID 121 (K): CA 56.481 56.481 58.887 -2.406 RESID 121 (K): CB 32.966 32.966 32.858 0.108 RESID 121 (K): H 7.790 7.790 8.665 -0.875 N HA C CA CB H RESID 3 (E): -3.350 -0.496 -0.600 2.410 0.616 -0.004 RESID 4 (Y): -3.275 0.202 -2.248 -1.099 0.914 -0.011 RESID 5 (S): 3.581 -0.085 -1.037 0.727 -0.763 -0.291 RESID 6 (P): ----- 0.011 ----- 0.165 -0.360 ----- RESID 8 (R): ----- -0.315 ----- -0.622 -0.250 ----- RESID 9 (H): 0.283 0.006 -1.473 -0.361 0.783 -1.269 RESID 10 (D): 2.685 -0.277 -1.559 0.321 0.671 -0.694 RESID 11 (V): -2.458 -0.391 -2.178 0.077 -0.215 1.310 RESID 12 (A): -1.126 -0.048 0.026 -0.383 -0.253 -1.191 RESID 13 (Q): 1.303 0.270 -2.355 -0.970 -0.406 -0.375 RESID 14 (L): 0.075 -0.580 -1.557 -0.629 0.319 -0.743 RESID 15 (K): 2.652 -0.362 -2.541 1.287 1.068 0.409 RESID 16 (F): -3.202 0.248 0.583 -1.003 -0.523 -0.801 RESID 17 (L): 1.568 -0.290 -0.986 -0.341 1.349 -0.257 RESID 18 (C): -2.116 0.132 -0.337 2.553 1.861 0.302 RESID 19 (E): 3.576 -0.213 -2.815 0.220 0.102 0.014 RESID 20 (S): 0.321 0.075 -1.938 -0.128 -0.454 -0.131 RESID 21 (L): -1.768 -0.187 -3.231 -0.076 -0.336 -0.503 RESID 22 (Y): -0.794 -0.279 -2.874 2.124 -0.863 -1.473 RESID 23 (D): -1.025 -0.374 0.219 -0.677 -1.326 -0.132 RESID 24 (E): 1.138 -0.067 -0.909 -0.647 -0.207 -0.407 RESID 25 (G): 2.846 ----- -2.384 0.117 ----- -0.024 RESID 26 (I): -1.499 -0.046 -0.070 -1.310 -1.270 0.994 RESID 27 (A): 0.025 -0.069 -0.697 -0.849 -0.184 -0.405 RESID 28 (T): 1.485 -0.531 -2.859 0.216 -0.742 -0.252 RESID 29 (L): 0.227 -0.286 -1.708 -0.524 0.625 -1.295 RESID 30 (G): ----- ----- ----- 0.367 ----- ----- RESID 31 (D): -2.596 -0.001 0.150 -1.166 1.159 0.366 RESID 32 (S): -1.345 -0.473 4.242 1.810 -0.044 0.197 RESID 33 (H): ----- -0.001 ----- -1.741 -0.224 ----- RESID 34 (H): 1.040 0.366 ----- -0.303 0.143 -0.623 RESID 35 (G): 5.069 ----- -1.794 0.692 ----- -0.202 RESID 36 (W): 1.378 -0.211 -2.348 2.041 -0.499 0.287 RESID 37 (V): 7.257 -0.466 -1.857 0.428 0.039 -0.488 RESID 38 (N): 1.191 -0.449 -2.151 0.893 1.369 -0.793 RESID 39 (D): -5.634 -0.196 -2.340 -3.129 -0.523 -0.302 RESID 40 (P): ----- -0.572 ----- -0.411 0.801 ----- RESID 41 (T): 3.012 -0.036 -1.132 -0.374 0.537 0.219 RESID 42 (S): 0.191 -0.214 -3.026 0.008 -0.485 -0.205 RESID 43 (A): -4.235 -0.015 -0.399 -0.332 0.169 -0.269 RESID 44 (V): -1.284 0.244 -1.842 -1.183 1.093 -0.331 RESID 45 (N): 4.417 -0.023 -1.626 0.651 -0.447 -0.007 RESID 46 (L): 1.327 0.066 -1.088 -0.244 -0.756 -0.444 RESID 47 (Q): 1.039 0.071 -1.010 -0.496 -0.466 -0.624 RESID 48 (L): 2.865 0.035 -1.529 -0.201 0.884 -1.199 RESID 49 (N): -0.412 -0.125 -0.619 -1.153 -0.652 -0.657 RESID 50 (D): -0.508 -0.074 -1.348 -0.219 -0.450 -0.668 RESID 51 (L): 4.139 -0.262 -1.668 -0.032 -0.221 -0.990 RESID 52 (I): -1.363 -0.190 -1.803 0.476 0.680 -0.484 RESID 53 (E): -1.476 -0.008 -0.568 -0.479 -0.108 -0.361 RESID 54 (H): -0.531 0.007 -0.584 0.488 -0.007 -0.446 RESID 55 (I): 1.311 -0.190 -1.480 0.626 -0.684 -0.272 RESID 56 (A): 0.495 -0.155 -0.059 -0.022 -0.448 0.528 RESID 57 (S): -2.380 -0.060 -1.101 -0.747 -0.498 -0.809 RESID 58 (F): 0.759 -0.340 -0.288 0.671 0.244 -0.784 RESID 59 (V): 0.345 0.338 -2.480 -1.366 -0.169 0.235 RESID 60 (M): 0.663 0.135 -1.092 -0.729 -0.599 -0.874 RESID 61 (S): -1.568 -0.062 ----- -0.003 -0.401 -1.077 RESID 62 (F): 2.513 -0.308 ----- -0.148 1.614 0.081 RESID 63 (K): -2.997 -0.370 -0.854 -0.276 1.049 -0.231 RESID 64 (I): -0.900 -0.406 -0.964 -0.572 0.401 -0.639 RESID 65 (K): 1.110 -0.750 -1.268 1.755 -0.848 -0.597 RESID 66 (Y): -5.960 -0.011 -1.197 -0.708 -2.275 -0.657 RESID 67 (P): ----- -0.064 ----- 0.080 -0.015 ----- RESID 68 (D): -0.293 0.296 -1.800 -0.543 0.373 0.313 RESID 69 (D): 4.683 0.348 -3.278 -0.175 -0.239 -0.328 RESID 70 (G): -1.604 ----- -1.711 -0.445 ----- -0.073 RESID 71 (D): -0.750 -0.291 -0.655 -0.059 -1.325 0.396 RESID 72 (L): -1.291 -0.086 -1.679 -0.721 -0.177 -0.444 RESID 73 (S): -1.374 -0.382 -1.832 -0.446 -0.896 -0.891 RESID 74 (E): -2.459 0.078 -0.950 -0.538 -0.337 0.735 RESID 75 (L): 2.346 0.084 -1.134 -0.476 0.144 -0.990 RESID 76 (V): -0.955 -0.043 -1.361 0.061 -0.091 -0.715 RESID 77 (E): -0.904 -0.145 -1.454 0.779 0.115 -0.864 RESID 78 (E): 2.212 -0.031 -2.384 -0.302 0.231 -0.002 RESID 79 (Y): -2.019 0.226 0.040 -1.942 0.286 -0.382 RESID 80 (L): 4.150 -0.126 -1.576 0.162 -0.511 0.055 RESID 81 (D): 2.185 0.043 -0.803 -0.596 -0.148 -0.447 RESID 82 (D): 0.677 -0.124 -0.421 0.627 -0.204 0.416 RESID 83 (T): 1.628 -0.133 -2.908 0.371 -0.810 -0.214 RESID 84 (Y): -1.310 -0.484 0.136 0.538 0.323 -0.293 RESID 85 (T): 1.288 -0.346 -1.003 0.068 0.036 0.242 RESID 86 (L): 2.952 -0.376 -2.848 1.698 0.465 -0.627 RESID 87 (F): -6.240 -0.189 -3.126 0.156 0.054 -1.147 RESID 88 (S): 1.625 -0.221 -1.339 0.118 0.690 -0.909 RESID 89 (S): 0.207 -0.200 -2.340 -0.047 -0.154 -0.405 RESID 90 (Y): 0.317 0.188 0.180 -2.201 -1.230 -0.217 RESID 91 (G): 9.214 ----- -1.787 1.473 ----- 0.132 RESID 92 (I): 2.107 0.021 -1.537 -0.551 1.851 -0.327 RESID 93 (N): 0.278 0.066 -1.986 -0.577 -0.514 0.214 RESID 94 (D): -3.368 0.036 ----- -0.487 -0.457 -0.306 RESID 95 (P): ----- -0.089 ----- 0.349 -0.637 ----- RESID 96 (E): 0.195 -0.203 -1.175 -0.213 -0.097 -0.409 RESID 97 (L): 2.848 0.172 -1.683 -0.304 0.074 -0.446 RESID 98 (Q): -0.047 -0.009 -1.325 0.097 0.107 -0.359 RESID 99 (R): -1.277 -0.110 -2.642 0.062 0.066 -0.022 RESID 100 (W): -2.664 -0.313 -2.768 0.489 -0.191 -1.250 RESID 101 (Q): -0.047 -0.375 -1.034 -0.449 0.049 -0.519 RESID 102 (K): 0.190 -0.209 -0.654 -0.135 -0.512 0.008 RESID 103 (T): 4.105 -0.241 -2.161 -0.635 -0.866 0.369 RESID 104 (K): 1.941 -0.459 -1.786 1.052 -0.680 -0.138 RESID 105 (E): -0.926 -0.303 -0.895 0.287 -0.115 0.457 RESID 106 (R): 0.896 -0.254 -1.228 0.858 0.794 -0.474 RESID 107 (L): 1.033 -0.211 -2.561 -0.409 -0.735 0.317 RESID 108 (F): -0.235 -0.201 0.022 -0.621 -1.722 0.778 RESID 109 (R): 3.538 0.039 -0.588 0.750 0.988 -0.700 RESID 110 (L): 2.878 0.560 -0.570 1.760 0.201 0.035 RESID 111 (F): -0.878 0.158 -1.994 -1.068 0.012 0.040 RESID 112 (S): -2.043 -0.152 -1.754 0.033 0.726 -0.650 RESID 113 (G): 0.577 ----- -2.163 0.239 ----- 0.208 RESID 114 (E): -1.982 -0.002 -2.528 -0.606 0.825 0.454 RESID 115 (Y): 2.686 -0.340 -3.192 0.926 0.257 0.856 RESID 116 (I): -0.712 0.332 -2.283 -1.679 1.220 0.644 RESID 117 (S): 3.661 0.010 -0.674 -1.122 0.372 -0.593 RESID 118 (T): 2.203 -0.231 -1.796 0.400 -0.650 0.340 RESID 119 (L): -0.828 0.183 -0.261 -1.464 -0.313 -0.531 RESID 120 (M): 3.069 -0.337 -1.251 0.376 -0.501 -0.270 RESID 121 (K): -2.518 0.147 -2.229 -2.406 0.108 -0.875 DATA CS_STAT_INFO N RMS: 2.533 ppm Count: 112 Average Difference: -0.336 +/- 2.522 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 125 Average Difference: 0.115 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.754 ppm Count: 108 Average Difference: 1.401 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 0.933 ppm Count: 119 Average Difference: 0.105 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 0.711 ppm Count: 113 Average Difference: 0.039 +/- 0.713 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 112 Average Difference: 0.269 +/- 0.528 ppm