For BMRB entry 19849: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 122.244 -1.782 RESID 2 (V): HA 4.508 4.508 4.481 0.027 RESID 2 (V): C 174.797 174.797 174.470 0.327 RESID 2 (V): CA 61.285 61.285 60.090 1.195 RESID 2 (V): CB 33.821 33.821 35.962 -2.141 RESID 2 (V): H 8.729 8.729 8.139 0.590 RESID 3 (T): N 113.531 113.531 112.131 1.400 RESID 3 (T): HA 4.794 4.794 4.760 0.034 RESID 3 (T): C 175.419 175.419 174.815 0.604 RESID 3 (T): CA 59.466 59.466 60.080 -0.613 RESID 3 (T): H 7.740 7.740 8.286 -0.546 RESID 4 (K): N 121.981 121.981 123.036 -1.055 RESID 4 (K): HA 3.437 3.437 3.647 -0.210 RESID 4 (K): C 177.186 177.186 177.675 -0.489 RESID 4 (K): CA 59.716 59.716 59.006 0.710 RESID 4 (K): CB 33.210 33.210 32.426 0.784 RESID 4 (K): H 9.168 9.168 8.930 0.238 RESID 5 (E): N 117.723 117.723 117.621 0.102 RESID 5 (E): HA 4.052 4.052 4.071 -0.019 RESID 5 (E): C 179.351 179.351 178.791 0.560 RESID 5 (E): CA 60.508 60.508 59.359 1.149 RESID 5 (E): CB 28.394 28.394 29.216 -0.822 RESID 5 (E): H 8.835 8.835 8.552 0.283 RESID 6 (Q): N 122.133 122.133 118.255 3.878 RESID 6 (Q): HA 4.009 4.009 4.204 -0.195 RESID 6 (Q): C 178.109 178.109 178.033 0.076 RESID 6 (Q): CA 58.878 58.878 58.135 0.743 RESID 6 (Q): CB 28.873 28.873 27.975 0.898 RESID 6 (Q): H 7.867 7.867 7.678 0.189 RESID 7 (V): N 120.130 120.130 122.010 -1.880 RESID 7 (V): HA 3.137 3.137 3.541 -0.404 RESID 7 (V): C 177.807 177.807 177.772 0.035 RESID 7 (V): CA 66.513 66.513 66.939 -0.426 RESID 7 (V): CB 31.241 31.241 31.028 0.213 RESID 7 (V): H 7.447 7.447 7.397 0.050 RESID 8 (E): N 117.342 117.342 119.925 -2.583 RESID 8 (E): HA 3.570 3.570 3.841 -0.271 RESID 8 (E): C 174.166 174.166 178.598 -4.432 RESID 8 (E): CA 59.699 59.699 59.641 0.058 RESID 8 (E): CB 29.844 29.844 28.886 0.958 RESID 8 (E): H 8.529 8.529 8.081 0.448 RESID 9 (A): N 124.344 124.344 120.477 3.867 RESID 9 (A): HA 4.420 4.420 4.276 0.144 RESID 9 (A): C 177.996 177.996 179.699 -1.703 RESID 9 (A): CA 55.523 55.523 54.406 1.117 RESID 9 (A): H 8.301 8.301 7.575 0.726 RESID 10 (S): N 117.198 117.198 115.892 1.306 RESID 10 (S): HA 4.374 4.374 4.179 0.195 RESID 10 (S): C 175.219 175.219 176.541 -1.322 RESID 10 (S): CA 62.207 62.207 61.779 0.428 RESID 10 (S): H 8.303 8.303 7.907 0.396 RESID 11 (L): N 118.287 118.287 121.249 -2.962 RESID 11 (L): HA 3.814 3.814 4.105 -0.291 RESID 11 (L): C 179.247 179.247 178.882 0.365 RESID 11 (L): CA 58.209 58.209 58.035 0.174 RESID 11 (L): CB 42.528 42.528 41.742 0.786 RESID 11 (L): H 7.973 7.973 8.254 -0.281 RESID 12 (T): N 116.416 116.416 113.863 2.553 RESID 12 (T): HA 3.530 3.530 3.991 -0.461 RESID 12 (T): C 176.464 176.464 175.981 0.483 RESID 12 (T): CA 67.016 67.016 66.460 0.556 RESID 12 (T): CB 68.586 68.586 68.197 0.389 RESID 12 (T): H 8.440 8.440 7.783 0.657 RESID 13 (S): N 115.144 115.144 116.741 -1.597 RESID 13 (S): HA 4.105 4.105 4.428 -0.323 RESID 13 (S): C 176.285 176.285 175.426 0.859 RESID 13 (S): CA 61.032 61.032 60.863 0.169 RESID 13 (S): CB 63.045 63.045 63.524 -0.479 RESID 13 (S): H 8.022 8.022 7.695 0.327 RESID 14 (K): N 116.028 116.028 119.757 -3.729 RESID 14 (K): HA 4.310 4.310 4.335 -0.025 RESID 14 (K): C 178.041 178.041 177.354 0.687 RESID 14 (K): CA 57.842 57.842 58.045 -0.203 RESID 14 (K): CB 33.857 33.857 33.215 0.642 RESID 14 (K): H 7.466 7.466 7.888 -0.422 RESID 15 (L): N 114.405 114.405 117.481 -3.076 RESID 15 (L): HA 4.419 4.419 4.574 -0.155 RESID 15 (L): CA 53.924 53.924 53.877 0.047 RESID 15 (L): CB 42.360 42.360 43.976 -1.616 RESID 15 (L): H 7.842 7.842 8.042 -0.200 RESID 16 (K): N 116.513 116.513 115.931 0.582 RESID 16 (K): HA 4.120 4.120 4.236 -0.116 RESID 16 (K): CA 56.297 56.297 56.218 0.079 RESID 16 (K): H 7.421 7.421 7.377 0.044 RESID 17 (P): C 177.159 177.159 175.447 1.712 RESID 17 (P): CA 62.895 62.895 63.497 -0.602 RESID 17 (P): CB 33.307 33.307 30.459 2.848 RESID 18 (I): N 116.671 116.671 120.917 -4.246 RESID 18 (I): HA 4.294 4.294 4.244 0.050 RESID 18 (I): C 175.085 175.085 176.351 -1.266 RESID 18 (I): CA 61.027 61.027 61.529 -0.502 RESID 18 (I): CB 39.016 39.016 38.347 0.669 RESID 18 (I): H 7.917 7.917 8.103 -0.186 RESID 19 (H): N 117.574 117.574 119.277 -1.703 RESID 19 (H): HA 4.442 4.442 4.748 -0.306 RESID 19 (H): C 171.727 171.727 172.912 -1.185 RESID 19 (H): CA 56.374 56.374 55.725 0.649 RESID 19 (H): CB 32.559 32.559 30.826 1.733 RESID 19 (H): H 6.968 6.968 8.010 -1.042 RESID 20 (L): N 128.803 128.803 126.978 1.825 RESID 20 (L): HA 4.806 4.806 5.015 -0.209 RESID 20 (L): C 173.636 173.636 175.929 -2.293 RESID 20 (L): CA 53.424 53.424 54.117 -0.693 RESID 20 (L): CB 45.564 45.564 45.174 0.390 RESID 20 (L): H 7.928 7.928 8.317 -0.389 RESID 21 (E): N 125.639 125.639 123.630 2.009 RESID 21 (E): HA 4.510 4.510 4.547 -0.037 RESID 21 (E): C 174.143 174.143 174.835 -0.692 RESID 21 (E): CA 55.709 55.709 55.440 0.269 RESID 21 (E): CB 33.593 33.593 31.605 1.988 RESID 21 (E): H 8.703 8.703 8.327 0.376 RESID 22 (V): N 126.675 126.675 120.592 6.083 RESID 22 (V): HA 4.617 4.617 4.847 -0.230 RESID 22 (V): C 173.843 173.843 174.553 -0.710 RESID 22 (V): CA 61.359 61.359 59.788 1.571 RESID 22 (V): CB 33.671 33.671 32.994 0.677 RESID 22 (V): H 8.936 8.936 8.468 0.468 RESID 23 (I): N 126.078 126.078 120.804 5.274 RESID 23 (I): HA 4.473 4.473 4.457 0.016 RESID 23 (I): C 175.007 175.007 174.623 0.384 RESID 23 (I): CA 59.446 59.446 60.016 -0.570 RESID 23 (I): CB 41.237 41.237 41.801 -0.564 RESID 23 (I): H 9.099 9.099 7.721 1.378 RESID 24 (D): N 127.026 127.026 129.036 -2.010 RESID 24 (D): HA 4.610 4.610 4.636 -0.026 RESID 24 (D): C 176.888 176.888 176.117 0.771 RESID 24 (D): CA 53.864 53.864 55.442 -1.578 RESID 24 (D): CB 41.032 41.032 40.353 0.679 RESID 24 (D): H 9.152 9.152 9.004 0.148 RESID 25 (I): N 123.148 123.148 127.235 -4.087 RESID 25 (I): HA 4.592 4.592 4.366 0.226 RESID 25 (I): C 175.765 175.765 174.913 0.852 RESID 25 (I): CA 61.112 61.112 59.278 1.834 RESID 25 (I): CB 36.913 36.913 36.013 0.900 RESID 25 (I): H 7.915 7.915 8.058 -0.143 RESID 26 (S): N 119.373 119.373 116.246 3.127 RESID 26 (S): HA 4.520 4.520 4.539 -0.019 RESID 26 (S): C 175.488 175.488 174.076 1.412 RESID 26 (S): CA 58.030 58.030 58.667 -0.637 RESID 26 (S): CB 64.605 64.605 64.714 -0.109 RESID 26 (S): H 9.175 9.175 8.761 0.414 RESID 27 (G): N 111.902 111.902 109.973 1.929 RESID 27 (G): C 175.418 175.418 173.911 1.507 RESID 27 (G): CA 46.435 46.435 44.531 1.904 RESID 27 (G): H 8.417 8.417 7.854 0.563 RESID 28 (G): N 106.936 106.936 106.601 0.335 RESID 28 (G): C 177.627 177.627 173.679 3.948 RESID 28 (G): CA 45.628 45.628 44.905 0.723 RESID 28 (G): H 7.864 7.864 8.220 -0.356 RESID 29 (C): N 116.829 116.829 119.747 -2.918 RESID 29 (C): HA 4.363 4.363 4.856 -0.493 RESID 29 (C): CA 59.440 59.440 58.542 0.898 RESID 29 (C): CB 27.858 27.858 29.251 -1.393 RESID 29 (C): H 7.380 7.380 8.391 -1.011 RESID 30 (G): N 111.626 111.626 106.659 4.967 RESID 30 (G): C 173.383 173.383 174.109 -0.726 RESID 30 (G): CA 46.086 46.086 44.938 1.148 RESID 30 (G): H 8.965 8.965 8.384 0.581 RESID 31 (S): N 111.735 111.735 115.686 -3.951 RESID 31 (S): HA 4.639 4.639 4.748 -0.109 RESID 31 (S): C 174.246 174.246 173.320 0.926 RESID 31 (S): CA 58.203 58.203 56.311 1.892 RESID 31 (S): CB 64.459 64.459 65.805 -1.346 RESID 31 (S): H 8.220 8.220 7.983 0.237 RESID 32 (S): N 116.259 116.259 117.826 -1.567 RESID 32 (S): HA 5.346 5.346 4.376 0.970 RESID 32 (S): C 176.363 176.363 174.498 1.865 RESID 32 (S): CA 57.400 57.400 59.617 -2.217 RESID 32 (S): CB 62.866 62.866 62.800 0.066 RESID 32 (S): H 7.253 7.253 8.557 -1.304 RESID 33 (F): N 118.533 118.533 127.130 -8.597 RESID 33 (F): HA 5.656 5.656 4.880 0.776 RESID 33 (F): C 174.163 174.163 175.480 -1.317 RESID 33 (F): CA 56.382 56.382 56.793 -0.411 RESID 33 (F): CB 44.450 44.450 40.753 3.697 RESID 33 (F): H 7.995 7.995 9.017 -1.022 RESID 34 (E): N 122.301 122.301 123.065 -0.764 RESID 34 (E): HA 5.560 5.560 4.907 0.653 RESID 34 (E): C 175.902 175.902 175.935 -0.033 RESID 34 (E): CA 54.376 54.376 55.100 -0.724 RESID 34 (E): CB 33.543 33.543 29.978 3.565 RESID 34 (E): H 9.436 9.436 9.059 0.377 RESID 35 (V): N 118.350 118.350 126.481 -8.131 RESID 35 (V): HA 5.369 5.369 4.552 0.817 RESID 35 (V): C 174.616 174.616 174.193 0.423 RESID 35 (V): CA 59.364 59.364 60.010 -0.646 RESID 35 (V): CB 36.178 36.178 34.491 1.687 RESID 35 (V): H 8.784 8.784 8.783 0.001 RESID 36 (E): N 123.537 123.537 128.764 -5.227 RESID 36 (E): HA 4.969 4.969 4.731 0.238 RESID 36 (E): C 174.745 174.745 175.108 -0.363 RESID 36 (E): CA 55.191 55.191 54.763 0.428 RESID 36 (E): CB 33.086 33.086 31.540 1.546 RESID 36 (E): H 8.859 8.859 8.564 0.295 RESID 37 (V): N 120.272 120.272 127.621 -7.349 RESID 37 (V): HA 4.612 4.612 5.360 -0.748 RESID 37 (V): C 172.679 172.679 174.705 -2.026 RESID 37 (V): CA 60.290 60.290 60.500 -0.210 RESID 37 (V): CB 35.021 35.021 34.618 0.403 RESID 37 (V): H 8.497 8.497 9.007 -0.510 RESID 38 (V): N 127.971 127.971 127.528 0.443 RESID 38 (V): HA 5.257 5.257 5.345 -0.088 RESID 38 (V): C 175.842 175.842 174.445 1.397 RESID 38 (V): CA 59.474 59.474 60.465 -0.991 RESID 38 (V): CB 33.115 33.115 31.323 1.792 RESID 38 (V): H 8.169 8.169 8.575 -0.406 RESID 39 (S): N 117.426 117.426 118.972 -1.546 RESID 39 (S): HA 4.821 4.821 4.619 0.202 RESID 39 (S): C 175.323 175.323 173.630 1.693 RESID 39 (S): CA 55.888 55.888 55.999 -0.111 RESID 39 (S): CB 64.183 64.183 65.164 -0.981 RESID 39 (S): H 8.304 8.304 7.800 0.504 RESID 40 (E): N 131.571 131.571 122.789 8.782 RESID 40 (E): HA 4.119 4.119 4.016 0.103 RESID 40 (E): C 177.887 177.887 176.850 1.037 RESID 40 (E): CA 58.681 58.681 58.459 0.222 RESID 40 (E): CB 29.630 29.630 29.116 0.514 RESID 40 (E): H 9.911 9.911 8.987 0.924 RESID 41 (Q): N 117.534 117.534 117.500 0.034 RESID 41 (Q): HA 3.984 3.984 4.180 -0.196 RESID 41 (Q): C 176.391 176.391 175.338 1.053 RESID 41 (Q): CA 57.443 57.443 57.033 0.410 RESID 41 (Q): CB 27.903 27.903 27.796 0.107 RESID 41 (Q): H 8.219 8.219 7.853 0.366 RESID 42 (F): N 113.224 113.224 115.177 -1.953 RESID 42 (F): HA 4.526 4.526 4.747 -0.221 RESID 42 (F): C 175.064 175.064 174.905 0.159 RESID 42 (F): CA 54.139 54.139 54.401 -0.262 RESID 42 (F): CB 37.636 37.636 39.212 -1.576 RESID 42 (F): H 6.894 6.894 7.665 -0.771 RESID 43 (E): N 121.136 121.136 122.021 -0.885 RESID 43 (E): HA 3.967 3.967 4.393 -0.426 RESID 43 (E): CA 58.361 58.361 55.312 3.049 RESID 43 (E): CB 29.234 29.234 28.449 0.785 RESID 43 (E): H 7.469 7.469 7.424 0.045 RESID 44 (G): N 114.819 114.819 115.886 -1.067 RESID 44 (G): C 174.101 174.101 174.639 -0.538 RESID 44 (G): CA 45.625 45.625 46.304 -0.680 RESID 44 (G): H 9.014 9.014 8.495 0.519 RESID 45 (K): N 118.678 118.678 119.160 -0.482 RESID 45 (K): HA 4.689 4.689 4.527 0.162 RESID 45 (K): C 177.858 177.858 176.056 1.802 RESID 45 (K): CA 53.561 53.561 54.896 -1.335 RESID 45 (K): CB 33.441 33.441 34.646 -1.205 RESID 45 (K): H 7.932 7.932 7.368 0.564 RESID 46 (R): N 125.430 125.430 121.170 4.260 RESID 46 (R): HA 4.293 4.293 4.431 -0.138 RESID 46 (R): CA 55.779 55.779 55.179 0.600 RESID 46 (R): H 9.288 9.288 8.579 0.709 RESID 47 (L): N 124.205 124.205 124.912 -0.707 RESID 47 (L): HA 3.702 3.702 3.663 0.039 RESID 47 (L): C 178.476 178.476 178.319 0.157 RESID 47 (L): CA 60.689 60.689 58.505 2.184 RESID 47 (L): H 8.320 8.320 8.927 -0.607 RESID 48 (L): N 115.874 115.874 117.350 -1.476 RESID 48 (L): HA 3.772 3.772 4.141 -0.369 RESID 48 (L): C 179.985 179.985 179.170 0.815 RESID 48 (L): CA 58.623 58.623 57.561 1.062 RESID 48 (L): H 8.587 8.587 7.920 0.667 RESID 49 (E): N 118.216 118.216 118.761 -0.545 RESID 49 (E): HA 4.108 4.108 4.102 0.006 RESID 49 (E): C 177.944 177.944 179.354 -1.410 RESID 49 (E): CA 58.418 58.418 58.691 -0.272 RESID 49 (E): H 6.964 6.964 8.011 -1.047 RESID 50 (R): N 119.674 119.674 119.794 -0.120 RESID 50 (R): HA 3.917 3.917 4.239 -0.322 RESID 50 (R): CA 59.074 59.074 59.776 -0.702 RESID 50 (R): CB 29.011 29.011 30.002 -0.991 RESID 50 (R): H 7.991 7.991 8.224 -0.233 RESID 51 (H): N 117.056 117.056 117.486 -0.430 RESID 51 (H): HA 3.996 3.996 4.433 -0.437 RESID 51 (H): C 176.638 176.638 177.774 -1.136 RESID 51 (H): H 8.294 8.294 7.611 0.683 RESID 52 (R): N 120.626 120.626 120.305 0.321 RESID 52 (R): HA 4.218 4.218 4.168 0.050 RESID 52 (R): C 179.014 179.014 177.544 1.470 RESID 52 (R): CA 59.992 59.992 58.585 1.407 RESID 52 (R): CB 29.559 29.559 30.030 -0.471 RESID 52 (R): H 8.001 8.001 7.982 0.019 RESID 53 (M): N 119.087 119.087 117.747 1.340 RESID 53 (M): HA 4.006 4.006 4.515 -0.509 RESID 53 (M): C 179.286 179.286 178.225 1.061 RESID 53 (M): CA 59.404 59.404 56.895 2.509 RESID 53 (M): CB 34.976 34.976 32.830 2.146 RESID 53 (M): H 8.162 8.162 7.696 0.466 RESID 54 (V): N 120.886 120.886 120.315 0.571 RESID 54 (V): HA 3.425 3.425 3.690 -0.265 RESID 54 (V): C 176.296 176.296 177.908 -1.612 RESID 54 (V): CA 66.833 66.833 66.712 0.121 RESID 54 (V): CB 31.444 31.444 32.335 -0.891 RESID 54 (V): H 7.790 7.790 8.122 -0.332 RESID 55 (N): N 116.881 116.881 118.504 -1.623 RESID 55 (N): HA 4.013 4.013 4.593 -0.580 RESID 55 (N): C 178.422 178.422 176.897 1.525 RESID 55 (N): CA 57.129 57.129 55.335 1.794 RESID 55 (N): CB 38.867 38.867 38.447 0.420 RESID 55 (N): H 8.032 8.032 8.481 -0.449 RESID 56 (A): N 121.164 121.164 121.842 -0.678 RESID 56 (A): HA 4.083 4.083 4.115 -0.032 RESID 56 (A): C 180.700 180.700 178.381 2.319 RESID 56 (A): CA 54.600 54.600 54.619 -0.019 RESID 56 (A): CB 18.262 18.262 18.392 -0.130 RESID 56 (A): H 8.578 8.578 7.697 0.881 RESID 57 (A): N 121.156 121.156 118.151 3.005 RESID 57 (A): HA 4.032 4.032 4.302 -0.270 RESID 57 (A): C 177.240 177.240 177.003 0.237 RESID 57 (A): CA 54.087 54.087 53.273 0.814 RESID 57 (A): CB 18.462 18.462 19.537 -1.075 RESID 57 (A): H 7.609 7.609 7.450 0.159 RESID 58 (L): N 116.065 116.065 115.765 0.300 RESID 58 (L): HA 4.895 4.895 4.559 0.336 RESID 58 (L): C 176.446 176.446 177.422 -0.976 RESID 58 (L): CA 52.521 52.521 54.949 -2.428 RESID 58 (L): CB 42.753 42.753 43.008 -0.255 RESID 58 (L): H 6.995 6.995 7.445 -0.450 RESID 59 (E): N 120.288 120.288 122.028 -1.740 RESID 59 (E): HA 3.774 3.774 4.007 -0.233 RESID 59 (E): CA 60.736 60.736 60.246 0.490 RESID 59 (E): CB 30.007 30.007 29.468 0.539 RESID 59 (E): H 7.034 7.034 8.316 -1.282 RESID 60 (E): N 116.322 116.322 118.179 -1.857 RESID 60 (E): HA 4.030 4.030 4.007 0.023 RESID 60 (E): C 179.270 179.270 178.719 0.551 RESID 60 (E): CA 58.693 58.693 59.161 -0.468 RESID 60 (E): CB 29.316 29.316 28.663 0.653 RESID 60 (E): H 8.622 8.622 8.676 -0.054 RESID 61 (E): N 121.506 121.506 119.616 1.890 RESID 61 (E): HA 3.890 3.890 4.116 -0.226 RESID 61 (E): C 179.010 179.010 178.303 0.707 RESID 61 (E): CA 60.962 60.962 59.153 1.810 RESID 61 (E): CB 28.475 28.475 29.084 -0.609 RESID 61 (E): H 8.946 8.946 8.030 0.916 RESID 62 (M): N 116.213 116.213 118.065 -1.852 RESID 62 (M): HA 4.312 4.312 4.226 0.086 RESID 62 (M): CA 56.302 56.302 58.630 -2.328 RESID 62 (M): CB 30.553 30.553 32.706 -2.153 RESID 62 (M): H 8.693 8.693 8.082 0.611 RESID 63 (K): N 116.969 116.969 114.997 1.972 RESID 63 (K): HA 4.085 4.085 4.208 -0.123 RESID 63 (K): C 177.541 177.541 177.889 -0.348 RESID 63 (K): CA 58.728 58.728 57.733 0.995 RESID 63 (K): CB 32.525 32.525 32.163 0.362 RESID 63 (K): H 7.470 7.470 7.643 -0.173 RESID 64 (E): N 115.556 115.556 117.568 -2.012 RESID 64 (E): HA 4.465 4.465 4.308 0.157 RESID 64 (E): C 175.679 175.679 176.913 -1.234 RESID 64 (E): CA 55.603 55.603 57.013 -1.409 RESID 64 (E): CB 32.270 32.270 31.800 0.470 RESID 64 (E): H 7.773 7.773 7.752 0.021 RESID 65 (I): N 120.461 120.461 115.214 5.247 RESID 65 (I): HA 4.079 4.079 4.431 -0.352 RESID 65 (I): CA 61.708 61.708 59.642 2.066 RESID 65 (I): CB 40.082 40.082 40.229 -0.147 RESID 65 (I): H 7.502 7.502 7.567 -0.065 RESID 66 (H): N 125.683 125.683 118.144 7.539 RESID 66 (H): HA 4.545 4.545 4.516 0.029 RESID 66 (H): CA 57.683 57.683 57.365 0.318 RESID 66 (H): CB 30.277 30.277 30.990 -0.713 RESID 66 (H): H 9.196 9.196 8.235 0.961 RESID 67 (A): N 120.229 120.229 118.351 1.878 RESID 67 (A): HA 4.424 4.424 4.452 -0.028 RESID 67 (A): C 173.834 173.834 174.881 -1.047 RESID 67 (A): CA 52.149 52.149 51.824 0.325 RESID 67 (A): CB 21.441 21.441 20.923 0.518 RESID 67 (A): H 7.493 7.493 7.785 -0.292 RESID 68 (L): N 124.546 124.546 121.902 2.644 RESID 68 (L): HA 4.994 4.994 5.263 -0.269 RESID 68 (L): C 175.157 175.157 176.107 -0.950 RESID 68 (L): CA 53.191 53.191 54.082 -0.891 RESID 68 (L): CB 44.768 44.768 45.355 -0.587 RESID 68 (L): H 8.557 8.557 8.639 -0.082 RESID 69 (S): N 122.077 122.077 121.637 0.440 RESID 69 (S): HA 4.677 4.677 4.740 -0.063 RESID 69 (S): C 173.548 173.548 173.413 0.135 RESID 69 (S): CA 55.803 55.803 57.585 -1.782 RESID 69 (S): CB 63.549 63.549 64.208 -0.659 RESID 69 (S): H 8.854 8.854 9.047 -0.193 RESID 70 (I): N 129.143 129.143 128.384 0.759 RESID 70 (I): HA 4.106 4.106 4.364 -0.258 RESID 70 (I): C 175.059 175.059 175.434 -0.375 RESID 70 (I): CA 60.633 60.633 60.638 -0.005 RESID 70 (I): CB 36.427 36.427 37.646 -1.219 RESID 70 (I): H 8.922 8.922 8.858 0.064 RESID 71 (K): N 130.019 130.019 126.018 4.001 RESID 71 (K): HA 4.072 4.072 4.130 -0.058 RESID 71 (K): C 177.201 177.201 177.106 0.095 RESID 71 (K): CA 57.938 57.938 57.560 0.377 RESID 71 (K): CB 33.426 33.426 32.516 0.910 RESID 71 (K): H 8.676 8.676 8.292 0.384 RESID 72 (K): N 113.659 113.659 119.485 -5.826 RESID 72 (K): HA 4.475 4.475 4.534 -0.059 RESID 72 (K): C 174.013 174.013 174.032 -0.019 RESID 72 (K): CA 55.964 55.964 55.758 0.206 RESID 72 (K): CB 37.694 37.694 35.550 2.144 RESID 72 (K): H 7.195 7.195 7.436 -0.241 RESID 73 (A): N 129.019 129.019 129.068 -0.049 RESID 73 (A): HA 5.202 5.202 4.634 0.568 RESID 73 (A): C 175.410 175.410 175.586 -0.176 RESID 73 (A): CA 50.948 50.948 50.296 0.652 RESID 73 (A): CB 17.688 17.688 19.527 -1.839 RESID 73 (A): H 8.847 8.847 8.742 0.105 RESID 74 (Q): N 120.993 120.993 123.262 -2.269 RESID 74 (Q): HA 4.846 4.846 4.754 0.092 RESID 74 (Q): C 175.603 175.603 174.285 1.318 RESID 74 (Q): CA 54.773 54.773 54.326 0.447 RESID 74 (Q): CB 34.955 34.955 34.260 0.695 RESID 74 (Q): H 8.398 8.398 8.258 0.140 RESID 75 (T): N 111.917 111.917 113.343 -1.426 RESID 75 (T): HA 4.866 4.866 4.775 0.091 RESID 75 (T): CA 59.600 59.600 58.385 1.215 RESID 75 (T): H 8.920 8.920 8.540 0.380 RESID 76 (P): C 177.659 177.659 177.326 0.333 RESID 76 (P): CA 66.443 66.443 65.343 1.100 RESID 76 (P): CB 31.876 31.876 31.382 0.494 RESID 77 (Q): N 114.329 114.329 117.822 -3.493 RESID 77 (Q): HA 4.066 4.066 4.207 -0.141 RESID 77 (Q): C 177.630 177.630 177.479 0.151 RESID 77 (Q): CA 58.652 58.652 58.545 0.107 RESID 77 (Q): CB 28.238 28.238 28.019 0.219 RESID 77 (Q): H 8.481 8.481 8.241 0.240 RESID 78 (Q): N 116.831 116.831 117.908 -1.077 RESID 78 (Q): HA 4.093 4.093 4.352 -0.259 RESID 78 (Q): C 176.403 176.403 177.734 -1.331 RESID 78 (Q): CA 57.293 57.293 57.415 -0.122 RESID 78 (Q): CB 30.974 30.974 29.551 1.423 RESID 78 (Q): H 7.503 7.503 7.982 -0.479 RESID 79 (W): N 120.561 120.561 120.751 -0.190 RESID 79 (W): HA 4.387 4.387 4.344 0.043 RESID 79 (W): C 175.429 175.429 176.199 -0.770 RESID 79 (W): CA 58.561 58.561 60.228 -1.667 RESID 79 (W): CB 30.914 30.914 29.923 0.991 RESID 79 (W): H 7.668 7.668 8.528 -0.860 RESID 80 (K): N 120.883 120.883 113.424 7.459 RESID 80 (K): HA 4.200 4.200 4.175 0.025 RESID 80 (K): CA 53.038 53.038 56.746 -3.708 RESID 80 (K): H 7.768 7.768 7.644 0.124 RESID 82 (P): C 176.919 176.919 175.798 1.121 RESID 82 (P): CA 62.940 62.940 63.755 -0.815 RESID 82 (P): CB 32.026 32.026 31.834 0.193 RESID 83 (S): N 115.592 115.592 117.364 -1.772 RESID 83 (S): HA 4.315 4.315 4.638 -0.323 RESID 83 (S): C 174.665 174.665 174.115 0.550 RESID 83 (S): CA 58.162 58.162 58.263 -0.101 RESID 83 (S): CB 63.831 63.831 64.126 -0.295 RESID 83 (S): H 8.264 8.264 8.411 -0.147 RESID 84 (Q): N 122.131 122.131 119.467 2.664 RESID 84 (Q): HA 4.289 4.289 4.456 -0.167 RESID 84 (Q): C 175.598 175.598 176.391 -0.793 RESID 84 (Q): CA 55.851 55.851 56.967 -1.115 RESID 84 (Q): CB 29.619 29.619 28.984 0.635 RESID 84 (Q): H 8.430 8.430 7.859 0.571 RESID 85 (D): N 121.550 121.550 120.578 0.972 RESID 85 (D): HA 4.534 4.534 4.512 0.022 RESID 85 (D): C 176.431 176.431 177.755 -1.324 RESID 85 (D): CA 54.424 54.424 56.451 -2.027 RESID 85 (D): CB 41.270 41.270 40.466 0.804 RESID 85 (D): H 8.307 8.307 8.655 -0.348 RESID 86 (S): N 116.617 116.617 114.746 1.871 RESID 86 (S): HA 4.316 4.316 4.166 0.150 RESID 86 (S): C 174.590 174.590 176.132 -1.542 RESID 86 (S): CA 58.797 58.797 60.580 -1.783 RESID 86 (S): CB 63.667 63.667 62.951 0.716 RESID 86 (S): H 8.231 8.231 7.922 0.309 RESID 87 (A): N 125.663 125.663 122.214 3.449 RESID 87 (A): HA 4.290 4.290 4.369 -0.079 RESID 87 (A): C 178.018 178.018 177.760 0.258 RESID 87 (A): CA 52.952 52.952 52.633 0.319 RESID 87 (A): CB 19.117 19.117 17.682 1.435 RESID 87 (A): H 8.312 8.312 8.418 -0.106 RESID 88 (T): N 112.987 112.987 114.842 -1.855 RESID 88 (T): HA 4.221 4.221 4.240 -0.019 RESID 88 (T): C 174.488 174.488 175.034 -0.546 RESID 88 (T): CA 62.115 62.115 63.594 -1.479 RESID 88 (T): CB 69.626 69.626 69.706 -0.079 RESID 88 (T): H 7.997 7.997 7.392 0.605 RESID 89 (L): N 124.655 124.655 116.655 8.000 RESID 89 (L): HA 4.356 4.356 4.241 0.115 RESID 89 (L): C 177.367 177.367 177.088 0.279 RESID 89 (L): CA 55.263 55.263 55.964 -0.701 RESID 89 (L): CB 42.492 42.492 40.352 2.140 RESID 89 (L): H 8.119 8.119 7.830 0.289 RESID 90 (T): N 115.527 115.527 110.266 5.261 RESID 90 (T): HA 4.261 4.261 4.256 0.005 RESID 90 (T): CA 61.707 61.707 63.622 -1.915 RESID 90 (T): CB 69.825 69.825 69.392 0.433 RESID 90 (T): H 8.086 8.086 8.420 -0.334 RESID 91 (K): N 123.923 123.923 118.377 5.546 RESID 91 (K): HA 4.293 4.293 4.449 -0.156 RESID 91 (K): C 175.949 175.949 175.553 0.396 RESID 91 (K): CA 56.164 56.164 56.186 -0.022 RESID 91 (K): CB 33.259 33.259 33.718 -0.459 RESID 91 (K): H 8.272 8.272 7.679 0.593 RESID 92 (D): N 122.237 122.237 119.815 2.422 RESID 92 (D): HA 4.510 4.510 4.257 0.253 RESID 92 (D): C 174.733 174.733 174.756 -0.023 RESID 92 (D): CA 54.535 54.535 56.836 -2.301 RESID 92 (D): CB 41.111 41.111 40.480 0.631 RESID 92 (D): H 8.340 8.340 8.547 -0.207 N HA C CA CB H RESID 3 (T): 1.400 0.034 0.604 -0.613 ----- -0.546 RESID 4 (K): -1.055 -0.210 -0.489 0.710 0.784 0.238 RESID 5 (E): 0.102 -0.019 0.560 1.149 -0.822 0.283 RESID 6 (Q): 3.878 -0.195 0.076 0.743 0.898 0.189 RESID 7 (V): -1.880 -0.404 0.035 -0.426 0.213 0.050 RESID 8 (E): -2.583 -0.271 -4.432 0.058 0.958 0.448 RESID 9 (A): 3.867 0.144 -1.703 1.117 ----- 0.726 RESID 10 (S): 1.306 0.195 -1.322 0.428 ----- 0.396 RESID 11 (L): -2.962 -0.291 0.365 0.174 0.786 -0.281 RESID 12 (T): 2.553 -0.461 0.483 0.556 0.389 0.657 RESID 13 (S): -1.597 -0.323 0.859 0.169 -0.479 0.327 RESID 14 (K): -3.729 -0.025 0.687 -0.203 0.642 -0.422 RESID 15 (L): -3.076 -0.155 ----- 0.047 -1.616 -0.200 RESID 16 (K): 0.582 -0.116 ----- 0.079 ----- 0.044 RESID 17 (P): ----- ----- 1.712 -0.602 2.848 ----- RESID 18 (I): -4.246 0.050 -1.266 -0.502 0.669 -0.186 RESID 19 (H): -1.703 -0.306 -1.185 0.649 1.733 -1.042 RESID 20 (L): 1.825 -0.209 -2.293 -0.693 0.390 -0.389 RESID 21 (E): 2.009 -0.037 -0.692 0.269 1.988 0.376 RESID 22 (V): 6.083 -0.230 -0.710 1.571 0.677 0.468 RESID 23 (I): 5.274 0.016 0.384 -0.570 -0.564 1.378 RESID 24 (D): -2.010 -0.026 0.771 -1.578 0.679 0.148 RESID 25 (I): -4.087 0.226 0.852 1.834 0.900 -0.143 RESID 26 (S): 3.127 -0.019 1.412 -0.637 -0.109 0.414 RESID 27 (G): 1.929 ----- 1.507 1.904 ----- 0.563 RESID 28 (G): 0.335 ----- 3.948 0.723 ----- -0.356 RESID 29 (C): -2.918 -0.493 ----- 0.898 -1.393 -1.011 RESID 30 (G): 4.967 ----- -0.726 1.148 ----- 0.581 RESID 31 (S): -3.951 -0.109 0.926 1.892 -1.346 0.237 RESID 32 (S): -1.567 0.970 1.865 -2.217 0.066 -1.304 RESID 33 (F): -8.597 0.776 -1.317 -0.411 3.697 -1.022 RESID 34 (E): -0.764 0.653 -0.033 -0.724 3.565 0.377 RESID 35 (V): -8.131 0.817 0.423 -0.646 1.687 0.001 RESID 36 (E): -5.227 0.238 -0.363 0.428 1.546 0.295 RESID 37 (V): -7.349 -0.748 -2.026 -0.210 0.403 -0.510 RESID 38 (V): 0.443 -0.088 1.397 -0.991 1.792 -0.406 RESID 39 (S): -1.546 0.202 1.693 -0.111 -0.981 0.504 RESID 40 (E): 8.782 0.103 1.037 0.222 0.514 0.924 RESID 41 (Q): 0.034 -0.196 1.053 0.410 0.107 0.366 RESID 42 (F): -1.953 -0.221 0.159 -0.262 -1.576 -0.771 RESID 43 (E): -0.885 -0.426 ----- 3.049 0.785 0.045 RESID 44 (G): -1.067 ----- -0.538 -0.680 ----- 0.519 RESID 45 (K): -0.482 0.162 1.802 -1.335 -1.205 0.564 RESID 46 (R): 4.260 -0.138 ----- 0.600 ----- 0.709 RESID 47 (L): -0.707 0.039 0.157 2.184 ----- -0.607 RESID 48 (L): -1.476 -0.369 0.815 1.062 ----- 0.667 RESID 49 (E): -0.545 0.006 -1.410 -0.272 ----- -1.047 RESID 50 (R): -0.120 -0.322 ----- -0.702 -0.991 -0.233 RESID 51 (H): -0.430 -0.437 -1.136 ----- ----- 0.683 RESID 52 (R): 0.321 0.050 1.470 1.407 -0.471 0.019 RESID 53 (M): 1.340 -0.509 1.061 2.509 2.146 0.466 RESID 54 (V): 0.571 -0.265 -1.612 0.121 -0.891 -0.332 RESID 55 (N): -1.623 -0.580 1.525 1.794 0.420 -0.449 RESID 56 (A): -0.678 -0.032 2.319 -0.019 -0.130 0.881 RESID 57 (A): 3.005 -0.270 0.237 0.814 -1.075 0.159 RESID 58 (L): 0.300 0.336 -0.976 -2.428 -0.255 -0.450 RESID 59 (E): -1.740 -0.233 ----- 0.490 0.539 -1.282 RESID 60 (E): -1.857 0.023 0.551 -0.468 0.653 -0.054 RESID 61 (E): 1.890 -0.226 0.707 1.810 -0.609 0.916 RESID 62 (M): -1.852 0.086 ----- -2.328 -2.153 0.611 RESID 63 (K): 1.972 -0.123 -0.348 0.995 0.362 -0.173 RESID 64 (E): -2.012 0.157 -1.234 -1.409 0.470 0.021 RESID 65 (I): 5.247 -0.352 ----- 2.066 -0.147 -0.065 RESID 66 (H): 7.539 0.029 ----- 0.318 -0.713 0.961 RESID 67 (A): 1.878 -0.028 -1.047 0.325 0.518 -0.292 RESID 68 (L): 2.644 -0.269 -0.950 -0.891 -0.587 -0.082 RESID 69 (S): 0.440 -0.063 0.135 -1.782 -0.659 -0.193 RESID 70 (I): 0.759 -0.258 -0.375 -0.005 -1.219 0.064 RESID 71 (K): 4.001 -0.058 0.095 0.377 0.910 0.384 RESID 72 (K): -5.826 -0.059 -0.019 0.206 2.144 -0.241 RESID 73 (A): -0.049 0.568 -0.176 0.652 -1.839 0.105 RESID 74 (Q): -2.269 0.092 1.318 0.447 0.695 0.140 RESID 75 (T): -1.426 0.091 ----- 1.215 ----- 0.380 RESID 76 (P): ----- ----- 0.333 1.100 0.494 ----- RESID 77 (Q): -3.493 -0.141 0.151 0.107 0.219 0.240 RESID 78 (Q): -1.077 -0.259 -1.331 -0.122 1.423 -0.479 RESID 79 (W): -0.190 0.043 -0.770 -1.667 0.991 -0.860 RESID 80 (K): 7.459 0.025 ----- -3.708 ----- 0.124 RESID 82 (P): ----- ----- 1.121 -0.815 0.193 ----- RESID 83 (S): -1.772 -0.323 0.550 -0.101 -0.295 -0.147 RESID 84 (Q): 2.664 -0.167 -0.793 -1.115 0.635 0.571 RESID 85 (D): 0.972 0.022 -1.324 -2.027 0.804 -0.348 RESID 86 (S): 1.871 0.150 -1.542 -1.783 0.716 0.309 RESID 87 (A): 3.449 -0.079 0.258 0.319 1.435 -0.106 RESID 88 (T): -1.855 -0.019 -0.546 -1.479 -0.079 0.605 RESID 89 (L): 8.000 0.115 0.279 -0.701 2.140 0.289 RESID 90 (T): 5.261 0.005 ----- -1.915 0.433 -0.334 RESID 91 (K): 5.546 -0.156 0.396 -0.022 -0.459 0.593 RESID 92 (D): 2.422 0.253 -0.023 -2.301 0.631 -0.207 DATA CS_STAT_INFO N RMS: 3.413 ppm Count: 87 Average Difference: -0.186 +/- 3.428 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 90 Average Difference: 0.065 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.229 ppm Count: 77 Average Difference: -0.048 +/- 1.236 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 89 Average Difference: -0.010 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 75 Average Difference: -0.305 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 87 Average Difference: -0.058 +/- 0.540 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 126.386 -5.924 RESID 2 (V): HA 4.508 4.508 4.674 -0.166 RESID 2 (V): C 174.797 174.797 173.569 1.228 RESID 2 (V): CA 61.285 61.285 61.111 0.174 RESID 2 (V): CB 33.821 33.821 35.694 -1.873 RESID 2 (V): H 8.729 8.729 9.132 -0.403 RESID 3 (T): N 113.531 113.531 118.685 -5.154 RESID 3 (T): HA 4.794 4.794 4.762 0.032 RESID 3 (T): C 175.419 175.419 174.967 0.452 RESID 3 (T): CA 59.466 59.466 59.818 -0.352 RESID 3 (T): H 7.740 7.740 8.270 -0.530 RESID 4 (K): N 121.981 121.981 125.609 -3.628 RESID 4 (K): HA 3.437 3.437 3.738 -0.301 RESID 4 (K): C 177.186 177.186 177.690 -0.504 RESID 4 (K): CA 59.716 59.716 58.372 1.344 RESID 4 (K): CB 33.210 33.210 32.535 0.675 RESID 4 (K): H 9.168 9.168 8.923 0.245 RESID 5 (E): N 117.723 117.723 118.236 -0.513 RESID 5 (E): HA 4.052 4.052 3.998 0.054 RESID 5 (E): C 179.351 179.351 178.461 0.890 RESID 5 (E): CA 60.508 60.508 59.049 1.459 RESID 5 (E): CB 28.394 28.394 29.569 -1.175 RESID 5 (E): H 8.835 8.835 7.914 0.921 RESID 6 (Q): N 122.133 122.133 117.950 4.183 RESID 6 (Q): HA 4.009 4.009 4.176 -0.167 RESID 6 (Q): C 178.109 178.109 177.762 0.347 RESID 6 (Q): CA 58.878 58.878 58.299 0.579 RESID 6 (Q): CB 28.873 28.873 28.175 0.698 RESID 6 (Q): H 7.867 7.867 7.568 0.299 RESID 7 (V): N 120.130 120.130 120.903 -0.773 RESID 7 (V): HA 3.137 3.137 3.601 -0.464 RESID 7 (V): C 177.807 177.807 178.123 -0.316 RESID 7 (V): CA 66.513 66.513 66.113 0.400 RESID 7 (V): CB 31.241 31.241 30.587 0.654 RESID 7 (V): H 7.447 7.447 7.329 0.118 RESID 8 (E): N 117.342 117.342 119.952 -2.610 RESID 8 (E): HA 3.570 3.570 3.989 -0.419 RESID 8 (E): C 174.166 174.166 178.685 -4.519 RESID 8 (E): CA 59.699 59.699 59.546 0.153 RESID 8 (E): CB 29.844 29.844 29.039 0.805 RESID 8 (E): H 8.529 8.529 7.988 0.541 RESID 9 (A): N 124.344 124.344 121.621 2.723 RESID 9 (A): HA 4.420 4.420 4.093 0.327 RESID 9 (A): C 177.996 177.996 179.505 -1.509 RESID 9 (A): CA 55.523 55.523 54.940 0.583 RESID 9 (A): H 8.301 8.301 7.591 0.710 RESID 10 (S): N 117.198 117.198 116.023 1.175 RESID 10 (S): HA 4.374 4.374 4.234 0.140 RESID 10 (S): C 175.219 175.219 176.639 -1.420 RESID 10 (S): CA 62.207 62.207 61.904 0.303 RESID 10 (S): H 8.303 8.303 8.084 0.219 RESID 11 (L): N 118.287 118.287 121.588 -3.301 RESID 11 (L): HA 3.814 3.814 4.134 -0.320 RESID 11 (L): C 179.247 179.247 178.850 0.397 RESID 11 (L): CA 58.209 58.209 57.613 0.596 RESID 11 (L): CB 42.528 42.528 40.985 1.543 RESID 11 (L): H 7.973 7.973 8.177 -0.204 RESID 12 (T): N 116.416 116.416 113.816 2.600 RESID 12 (T): HA 3.530 3.530 4.052 -0.522 RESID 12 (T): C 176.464 176.464 176.139 0.325 RESID 12 (T): CA 67.016 67.016 66.286 0.730 RESID 12 (T): CB 68.586 68.586 68.117 0.469 RESID 12 (T): H 8.440 8.440 8.004 0.436 RESID 13 (S): N 115.144 115.144 117.120 -1.976 RESID 13 (S): HA 4.105 4.105 4.407 -0.302 RESID 13 (S): C 176.285 176.285 175.658 0.627 RESID 13 (S): CA 61.032 61.032 61.033 -0.001 RESID 13 (S): CB 63.045 63.045 63.566 -0.522 RESID 13 (S): H 8.022 8.022 7.501 0.521 RESID 14 (K): N 116.028 116.028 120.379 -4.351 RESID 14 (K): HA 4.310 4.310 4.232 0.078 RESID 14 (K): C 178.041 178.041 177.568 0.473 RESID 14 (K): CA 57.842 57.842 58.457 -0.615 RESID 14 (K): CB 33.857 33.857 33.373 0.484 RESID 14 (K): H 7.466 7.466 7.741 -0.275 RESID 15 (L): N 114.405 114.405 117.363 -2.958 RESID 15 (L): HA 4.419 4.419 4.428 -0.009 RESID 15 (L): CA 53.924 53.924 53.423 0.501 RESID 15 (L): CB 42.360 42.360 43.599 -1.239 RESID 15 (L): H 7.842 7.842 7.982 -0.140 RESID 16 (K): N 116.513 116.513 116.753 -0.240 RESID 16 (K): HA 4.120 4.120 4.206 -0.086 RESID 16 (K): CA 56.297 56.297 56.443 -0.146 RESID 16 (K): H 7.421 7.421 7.438 -0.017 RESID 17 (P): C 177.159 177.159 175.471 1.688 RESID 17 (P): CA 62.895 62.895 63.397 -0.502 RESID 17 (P): CB 33.307 33.307 30.381 2.926 RESID 18 (I): N 116.671 116.671 120.677 -4.006 RESID 18 (I): HA 4.294 4.294 4.141 0.153 RESID 18 (I): C 175.085 175.085 176.505 -1.420 RESID 18 (I): CA 61.027 61.027 61.960 -0.933 RESID 18 (I): CB 39.016 39.016 38.189 0.827 RESID 18 (I): H 7.917 7.917 8.013 -0.096 RESID 19 (H): N 117.574 117.574 119.031 -1.457 RESID 19 (H): HA 4.442 4.442 4.713 -0.271 RESID 19 (H): C 171.727 171.727 173.037 -1.310 RESID 19 (H): CA 56.374 56.374 55.325 1.049 RESID 19 (H): CB 32.559 32.559 31.027 1.532 RESID 19 (H): H 6.968 6.968 7.865 -0.897 RESID 20 (L): N 128.803 128.803 127.772 1.031 RESID 20 (L): HA 4.806 4.806 5.038 -0.232 RESID 20 (L): C 173.636 173.636 175.395 -1.759 RESID 20 (L): CA 53.424 53.424 54.232 -0.808 RESID 20 (L): CB 45.564 45.564 44.735 0.829 RESID 20 (L): H 7.928 7.928 8.330 -0.402 RESID 21 (E): N 125.639 125.639 126.434 -0.795 RESID 21 (E): HA 4.510 4.510 4.582 -0.072 RESID 21 (E): C 174.143 174.143 174.825 -0.682 RESID 21 (E): CA 55.709 55.709 54.755 0.954 RESID 21 (E): CB 33.593 33.593 31.413 2.180 RESID 21 (E): H 8.703 8.703 8.440 0.263 RESID 22 (V): N 126.675 126.675 123.928 2.747 RESID 22 (V): HA 4.617 4.617 4.844 -0.227 RESID 22 (V): C 173.843 173.843 175.975 -2.132 RESID 22 (V): CA 61.359 61.359 61.215 0.144 RESID 22 (V): CB 33.671 33.671 32.654 1.017 RESID 22 (V): H 8.936 8.936 8.336 0.600 RESID 23 (I): N 126.078 126.078 127.795 -1.717 RESID 23 (I): HA 4.473 4.473 4.367 0.106 RESID 23 (I): C 175.007 175.007 175.130 -0.123 RESID 23 (I): CA 59.446 59.446 59.858 -0.412 RESID 23 (I): CB 41.237 41.237 38.469 2.768 RESID 23 (I): H 9.099 9.099 8.560 0.539 RESID 24 (D): N 127.026 127.026 128.218 -1.192 RESID 24 (D): HA 4.610 4.610 4.626 -0.016 RESID 24 (D): C 176.888 176.888 176.273 0.615 RESID 24 (D): CA 53.864 53.864 55.144 -1.280 RESID 24 (D): CB 41.032 41.032 41.332 -0.300 RESID 24 (D): H 9.152 9.152 8.704 0.448 RESID 25 (I): N 123.148 123.148 125.609 -2.461 RESID 25 (I): HA 4.592 4.592 4.313 0.279 RESID 25 (I): C 175.765 175.765 175.361 0.404 RESID 25 (I): CA 61.112 61.112 60.888 0.224 RESID 25 (I): CB 36.913 36.913 38.851 -1.938 RESID 25 (I): H 7.915 7.915 7.595 0.320 RESID 26 (S): N 119.373 119.373 114.428 4.945 RESID 26 (S): HA 4.520 4.520 4.474 0.046 RESID 26 (S): C 175.488 175.488 173.866 1.622 RESID 26 (S): CA 58.030 58.030 58.390 -0.360 RESID 26 (S): CB 64.605 64.605 64.695 -0.090 RESID 26 (S): H 9.175 9.175 8.406 0.769 RESID 27 (G): N 111.902 111.902 109.597 2.305 RESID 27 (G): C 175.418 175.418 173.674 1.744 RESID 27 (G): CA 46.435 46.435 45.229 1.206 RESID 27 (G): H 8.417 8.417 8.658 -0.241 RESID 28 (G): N 106.936 106.936 109.360 -2.424 RESID 28 (G): C 177.627 177.627 174.609 3.018 RESID 28 (G): CA 45.628 45.628 45.309 0.319 RESID 28 (G): H 7.864 7.864 8.253 -0.389 RESID 29 (C): N 116.829 116.829 118.602 -1.773 RESID 29 (C): HA 4.363 4.363 4.701 -0.338 RESID 29 (C): CA 59.440 59.440 59.417 0.023 RESID 29 (C): CB 27.858 27.858 29.033 -1.175 RESID 29 (C): H 7.380 7.380 8.061 -0.681 RESID 30 (G): N 111.626 111.626 108.021 3.605 RESID 30 (G): C 173.383 173.383 174.644 -1.261 RESID 30 (G): CA 46.086 46.086 45.281 0.805 RESID 30 (G): H 8.965 8.965 8.040 0.925 RESID 31 (S): N 111.735 111.735 118.372 -6.637 RESID 31 (S): HA 4.639 4.639 4.267 0.372 RESID 31 (S): C 174.246 174.246 173.774 0.472 RESID 31 (S): CA 58.203 58.203 59.400 -1.197 RESID 31 (S): CB 64.459 64.459 63.241 1.218 RESID 31 (S): H 8.220 8.220 8.039 0.181 RESID 32 (S): N 116.259 116.259 120.902 -4.643 RESID 32 (S): HA 5.346 5.346 4.947 0.399 RESID 32 (S): C 176.363 176.363 172.611 3.752 RESID 32 (S): CA 57.400 57.400 57.222 0.178 RESID 32 (S): CB 62.866 62.866 64.586 -1.720 RESID 32 (S): H 7.253 7.253 7.770 -0.517 RESID 33 (F): N 118.533 118.533 123.323 -4.790 RESID 33 (F): HA 5.656 5.656 4.977 0.679 RESID 33 (F): C 174.163 174.163 175.141 -0.978 RESID 33 (F): CA 56.382 56.382 56.577 -0.195 RESID 33 (F): CB 44.450 44.450 41.881 2.569 RESID 33 (F): H 7.995 7.995 9.241 -1.246 RESID 34 (E): N 122.301 122.301 123.492 -1.191 RESID 34 (E): HA 5.560 5.560 4.926 0.634 RESID 34 (E): C 175.902 175.902 175.474 0.428 RESID 34 (E): CA 54.376 54.376 55.377 -1.001 RESID 34 (E): CB 33.543 33.543 31.459 2.084 RESID 34 (E): H 9.436 9.436 8.583 0.853 RESID 35 (V): N 118.350 118.350 126.210 -7.860 RESID 35 (V): HA 5.369 5.369 4.337 1.032 RESID 35 (V): C 174.616 174.616 174.023 0.593 RESID 35 (V): CA 59.364 59.364 61.130 -1.766 RESID 35 (V): CB 36.178 36.178 34.635 1.544 RESID 35 (V): H 8.784 8.784 8.531 0.253 RESID 36 (E): N 123.537 123.537 128.797 -5.260 RESID 36 (E): HA 4.969 4.969 4.712 0.257 RESID 36 (E): C 174.745 174.745 174.913 -0.168 RESID 36 (E): CA 55.191 55.191 54.950 0.241 RESID 36 (E): CB 33.086 33.086 31.813 1.273 RESID 36 (E): H 8.859 8.859 8.609 0.250 RESID 37 (V): N 120.272 120.272 126.718 -6.446 RESID 37 (V): HA 4.612 4.612 5.290 -0.678 RESID 37 (V): C 172.679 172.679 174.808 -2.129 RESID 37 (V): CA 60.290 60.290 59.880 0.410 RESID 37 (V): CB 35.021 35.021 34.704 0.317 RESID 37 (V): H 8.497 8.497 8.739 -0.242 RESID 38 (V): N 127.971 127.971 127.042 0.929 RESID 38 (V): HA 5.257 5.257 5.272 -0.015 RESID 38 (V): C 175.842 175.842 174.614 1.228 RESID 38 (V): CA 59.474 59.474 60.722 -1.248 RESID 38 (V): CB 33.115 33.115 32.453 0.662 RESID 38 (V): H 8.169 8.169 8.581 -0.412 RESID 39 (S): N 117.426 117.426 119.861 -2.435 RESID 39 (S): HA 4.821 4.821 4.683 0.138 RESID 39 (S): C 175.323 175.323 174.040 1.283 RESID 39 (S): CA 55.888 55.888 55.630 0.258 RESID 39 (S): CB 64.183 64.183 65.638 -1.455 RESID 39 (S): H 8.304 8.304 7.797 0.507 RESID 40 (E): N 131.571 131.571 122.583 8.988 RESID 40 (E): HA 4.119 4.119 4.090 0.029 RESID 40 (E): C 177.887 177.887 177.043 0.844 RESID 40 (E): CA 58.681 58.681 58.246 0.435 RESID 40 (E): CB 29.630 29.630 29.102 0.528 RESID 40 (E): H 9.911 9.911 8.991 0.920 RESID 41 (Q): N 117.534 117.534 117.733 -0.199 RESID 41 (Q): HA 3.984 3.984 4.145 -0.161 RESID 41 (Q): C 176.391 176.391 175.366 1.025 RESID 41 (Q): CA 57.443 57.443 57.289 0.154 RESID 41 (Q): CB 27.903 27.903 27.970 -0.067 RESID 41 (Q): H 8.219 8.219 7.877 0.342 RESID 42 (F): N 113.224 113.224 115.322 -2.098 RESID 42 (F): HA 4.526 4.526 4.738 -0.212 RESID 42 (F): C 175.064 175.064 174.524 0.540 RESID 42 (F): CA 54.139 54.139 54.402 -0.263 RESID 42 (F): CB 37.636 37.636 38.852 -1.216 RESID 42 (F): H 6.894 6.894 7.761 -0.867 RESID 43 (E): N 121.136 121.136 121.556 -0.420 RESID 43 (E): HA 3.967 3.967 4.363 -0.396 RESID 43 (E): CA 58.361 58.361 55.370 2.991 RESID 43 (E): CB 29.234 29.234 28.764 0.470 RESID 43 (E): H 7.469 7.469 7.492 -0.023 RESID 44 (G): N 114.819 114.819 117.091 -2.272 RESID 44 (G): C 174.101 174.101 174.397 -0.296 RESID 44 (G): CA 45.625 45.625 46.235 -0.610 RESID 44 (G): H 9.014 9.014 8.662 0.352 RESID 45 (K): N 118.678 118.678 119.535 -0.857 RESID 45 (K): HA 4.689 4.689 4.631 0.058 RESID 45 (K): C 177.858 177.858 175.884 1.974 RESID 45 (K): CA 53.561 53.561 54.796 -1.235 RESID 45 (K): CB 33.441 33.441 34.075 -0.634 RESID 45 (K): H 7.932 7.932 7.474 0.458 RESID 46 (R): N 125.430 125.430 121.923 3.507 RESID 46 (R): HA 4.293 4.293 4.475 -0.182 RESID 46 (R): CA 55.779 55.779 55.586 0.193 RESID 46 (R): H 9.288 9.288 8.702 0.586 RESID 47 (L): N 124.205 124.205 126.493 -2.288 RESID 47 (L): HA 3.702 3.702 3.891 -0.189 RESID 47 (L): C 178.476 178.476 177.668 0.808 RESID 47 (L): CA 60.689 60.689 57.873 2.816 RESID 47 (L): H 8.320 8.320 8.885 -0.565 RESID 48 (L): N 115.874 115.874 119.723 -3.849 RESID 48 (L): HA 3.772 3.772 4.060 -0.288 RESID 48 (L): C 179.985 179.985 179.155 0.830 RESID 48 (L): CA 58.623 58.623 58.221 0.402 RESID 48 (L): H 8.587 8.587 8.085 0.502 RESID 49 (E): N 118.216 118.216 117.933 0.283 RESID 49 (E): HA 4.108 4.108 4.055 0.053 RESID 49 (E): C 177.944 177.944 179.224 -1.280 RESID 49 (E): CA 58.418 58.418 58.827 -0.409 RESID 49 (E): H 6.964 6.964 8.052 -1.088 RESID 50 (R): N 119.674 119.674 121.590 -1.916 RESID 50 (R): HA 3.917 3.917 4.346 -0.429 RESID 50 (R): CA 59.074 59.074 59.662 -0.588 RESID 50 (R): CB 29.011 29.011 30.110 -1.099 RESID 50 (R): H 7.991 7.991 8.506 -0.515 RESID 51 (H): N 117.056 117.056 117.618 -0.562 RESID 51 (H): HA 3.996 3.996 4.516 -0.520 RESID 51 (H): C 176.638 176.638 177.855 -1.217 RESID 51 (H): H 8.294 8.294 8.226 0.068 RESID 52 (R): N 120.626 120.626 120.282 0.344 RESID 52 (R): HA 4.218 4.218 4.106 0.112 RESID 52 (R): C 179.014 179.014 177.941 1.073 RESID 52 (R): CA 59.992 59.992 59.077 0.915 RESID 52 (R): CB 29.559 29.559 30.219 -0.660 RESID 52 (R): H 8.001 8.001 8.400 -0.399 RESID 53 (M): N 119.087 119.087 118.004 1.083 RESID 53 (M): HA 4.006 4.006 4.447 -0.441 RESID 53 (M): C 179.286 179.286 178.040 1.246 RESID 53 (M): CA 59.404 59.404 57.224 2.180 RESID 53 (M): CB 34.976 34.976 32.715 2.261 RESID 53 (M): H 8.162 8.162 7.736 0.426 RESID 54 (V): N 120.886 120.886 119.509 1.377 RESID 54 (V): HA 3.425 3.425 3.687 -0.262 RESID 54 (V): C 176.296 176.296 177.938 -1.642 RESID 54 (V): CA 66.833 66.833 65.885 0.949 RESID 54 (V): CB 31.444 31.444 31.761 -0.317 RESID 54 (V): H 7.790 7.790 7.748 0.042 RESID 55 (N): N 116.881 116.881 117.622 -0.741 RESID 55 (N): HA 4.013 4.013 4.487 -0.474 RESID 55 (N): C 178.422 178.422 176.575 1.847 RESID 55 (N): CA 57.129 57.129 55.257 1.872 RESID 55 (N): CB 38.867 38.867 38.399 0.468 RESID 55 (N): H 8.032 8.032 8.532 -0.500 RESID 56 (A): N 121.164 121.164 121.777 -0.613 RESID 56 (A): HA 4.083 4.083 4.147 -0.064 RESID 56 (A): C 180.700 180.700 178.321 2.379 RESID 56 (A): CA 54.600 54.600 54.475 0.125 RESID 56 (A): CB 18.262 18.262 18.417 -0.155 RESID 56 (A): H 8.578 8.578 7.284 1.294 RESID 57 (A): N 121.156 121.156 118.232 2.924 RESID 57 (A): HA 4.032 4.032 4.466 -0.434 RESID 57 (A): C 177.240 177.240 177.335 -0.095 RESID 57 (A): CA 54.087 54.087 53.517 0.570 RESID 57 (A): CB 18.462 18.462 19.152 -0.690 RESID 57 (A): H 7.609 7.609 7.573 0.036 RESID 58 (L): N 116.065 116.065 117.138 -1.073 RESID 58 (L): HA 4.895 4.895 4.922 -0.027 RESID 58 (L): C 176.446 176.446 176.962 -0.516 RESID 58 (L): CA 52.521 52.521 55.799 -3.278 RESID 58 (L): CB 42.753 42.753 42.980 -0.227 RESID 58 (L): H 6.995 6.995 7.185 -0.190 RESID 59 (E): N 120.288 120.288 121.924 -1.636 RESID 59 (E): HA 3.774 3.774 3.994 -0.220 RESID 59 (E): CA 60.736 60.736 60.273 0.463 RESID 59 (E): CB 30.007 30.007 29.681 0.326 RESID 59 (E): H 7.034 7.034 8.203 -1.169 RESID 60 (E): N 116.322 116.322 118.127 -1.805 RESID 60 (E): HA 4.030 4.030 4.095 -0.065 RESID 60 (E): C 179.270 179.270 178.228 1.042 RESID 60 (E): CA 58.693 58.693 58.930 -0.237 RESID 60 (E): CB 29.316 29.316 28.310 1.006 RESID 60 (E): H 8.622 8.622 8.600 0.022 RESID 61 (E): N 121.506 121.506 119.018 2.488 RESID 61 (E): HA 3.890 3.890 4.106 -0.216 RESID 61 (E): C 179.010 179.010 178.002 1.008 RESID 61 (E): CA 60.962 60.962 59.218 1.744 RESID 61 (E): CB 28.475 28.475 29.290 -0.815 RESID 61 (E): H 8.946 8.946 7.952 0.994 RESID 62 (M): N 116.213 116.213 118.052 -1.839 RESID 62 (M): HA 4.312 4.312 4.255 0.057 RESID 62 (M): CA 56.302 56.302 57.558 -1.256 RESID 62 (M): CB 30.553 30.553 32.645 -2.091 RESID 62 (M): H 8.693 8.693 8.094 0.599 RESID 63 (K): N 116.969 116.969 114.956 2.013 RESID 63 (K): HA 4.085 4.085 4.286 -0.201 RESID 63 (K): C 177.541 177.541 178.037 -0.496 RESID 63 (K): CA 58.728 58.728 56.487 2.241 RESID 63 (K): CB 32.525 32.525 32.035 0.490 RESID 63 (K): H 7.470 7.470 7.486 -0.016 RESID 64 (E): N 115.556 115.556 119.081 -3.525 RESID 64 (E): HA 4.465 4.465 4.329 0.136 RESID 64 (E): C 175.679 175.679 176.883 -1.204 RESID 64 (E): CA 55.603 55.603 56.946 -1.343 RESID 64 (E): CB 32.270 32.270 30.568 1.702 RESID 64 (E): H 7.773 7.773 7.703 0.070 RESID 65 (I): N 120.461 120.461 114.633 5.828 RESID 65 (I): HA 4.079 4.079 4.428 -0.349 RESID 65 (I): CA 61.708 61.708 59.525 2.183 RESID 65 (I): CB 40.082 40.082 39.594 0.487 RESID 65 (I): H 7.502 7.502 7.556 -0.054 RESID 66 (H): N 125.683 125.683 119.557 6.126 RESID 66 (H): HA 4.545 4.545 4.642 -0.097 RESID 66 (H): CA 57.683 57.683 55.910 1.773 RESID 66 (H): CB 30.277 30.277 31.736 -1.460 RESID 66 (H): H 9.196 9.196 8.445 0.751 RESID 67 (A): N 120.229 120.229 121.117 -0.888 RESID 67 (A): HA 4.424 4.424 4.325 0.099 RESID 67 (A): C 173.834 173.834 174.802 -0.968 RESID 67 (A): CA 52.149 52.149 52.101 0.048 RESID 67 (A): CB 21.441 21.441 20.797 0.645 RESID 67 (A): H 7.493 7.493 8.124 -0.631 RESID 68 (L): N 124.546 124.546 125.178 -0.632 RESID 68 (L): HA 4.994 4.994 5.612 -0.618 RESID 68 (L): C 175.157 175.157 175.856 -0.699 RESID 68 (L): CA 53.191 53.191 54.320 -1.129 RESID 68 (L): CB 44.768 44.768 44.953 -0.185 RESID 68 (L): H 8.557 8.557 8.521 0.036 RESID 69 (S): N 122.077 122.077 123.788 -1.711 RESID 69 (S): HA 4.677 4.677 4.622 0.055 RESID 69 (S): C 173.548 173.548 173.440 0.108 RESID 69 (S): CA 55.803 55.803 57.516 -1.713 RESID 69 (S): CB 63.549 63.549 63.880 -0.331 RESID 69 (S): H 8.854 8.854 9.129 -0.275 RESID 70 (I): N 129.143 129.143 129.151 -0.008 RESID 70 (I): HA 4.106 4.106 4.233 -0.127 RESID 70 (I): C 175.059 175.059 175.577 -0.518 RESID 70 (I): CA 60.633 60.633 59.882 0.751 RESID 70 (I): CB 36.427 36.427 37.270 -0.843 RESID 70 (I): H 8.922 8.922 8.819 0.102 RESID 71 (K): N 130.019 130.019 127.555 2.464 RESID 71 (K): HA 4.072 4.072 4.111 -0.039 RESID 71 (K): C 177.201 177.201 177.157 0.044 RESID 71 (K): CA 57.938 57.938 58.729 -0.791 RESID 71 (K): CB 33.426 33.426 32.717 0.709 RESID 71 (K): H 8.676 8.676 8.767 -0.091 RESID 72 (K): N 113.659 113.659 118.150 -4.491 RESID 72 (K): HA 4.475 4.475 4.513 -0.038 RESID 72 (K): C 174.013 174.013 174.223 -0.210 RESID 72 (K): CA 55.964 55.964 55.834 0.130 RESID 72 (K): CB 37.694 37.694 34.929 2.765 RESID 72 (K): H 7.195 7.195 7.463 -0.268 RESID 73 (A): N 129.019 129.019 128.974 0.045 RESID 73 (A): HA 5.202 5.202 4.265 0.937 RESID 73 (A): C 175.410 175.410 175.407 0.003 RESID 73 (A): CA 50.948 50.948 50.312 0.636 RESID 73 (A): CB 17.688 17.688 18.456 -0.768 RESID 73 (A): H 8.847 8.847 8.554 0.293 RESID 74 (Q): N 120.993 120.993 123.012 -2.019 RESID 74 (Q): HA 4.846 4.846 4.666 0.180 RESID 74 (Q): C 175.603 175.603 174.400 1.203 RESID 74 (Q): CA 54.773 54.773 54.001 0.772 RESID 74 (Q): CB 34.955 34.955 34.048 0.907 RESID 74 (Q): H 8.398 8.398 8.003 0.395 RESID 75 (T): N 111.917 111.917 113.673 -1.756 RESID 75 (T): HA 4.866 4.866 4.837 0.029 RESID 75 (T): CA 59.600 59.600 58.650 0.950 RESID 75 (T): H 8.920 8.920 8.543 0.377 RESID 76 (P): C 177.659 177.659 177.545 0.114 RESID 76 (P): CA 66.443 66.443 65.220 1.223 RESID 76 (P): CB 31.876 31.876 31.828 0.048 RESID 77 (Q): N 114.329 114.329 115.576 -1.247 RESID 77 (Q): HA 4.066 4.066 4.288 -0.222 RESID 77 (Q): C 177.630 177.630 177.548 0.082 RESID 77 (Q): CA 58.652 58.652 57.669 0.983 RESID 77 (Q): CB 28.238 28.238 27.662 0.576 RESID 77 (Q): H 8.481 8.481 8.415 0.066 RESID 78 (Q): N 116.831 116.831 118.099 -1.268 RESID 78 (Q): HA 4.093 4.093 4.345 -0.252 RESID 78 (Q): C 176.403 176.403 177.154 -0.751 RESID 78 (Q): CA 57.293 57.293 57.603 -0.310 RESID 78 (Q): CB 30.974 30.974 29.499 1.475 RESID 78 (Q): H 7.503 7.503 8.032 -0.529 RESID 79 (W): N 120.561 120.561 120.572 -0.011 RESID 79 (W): HA 4.387 4.387 4.535 -0.148 RESID 79 (W): C 175.429 175.429 177.365 -1.936 RESID 79 (W): CA 58.561 58.561 58.705 -0.144 RESID 79 (W): CB 30.914 30.914 29.780 1.134 RESID 79 (W): H 7.668 7.668 8.434 -0.766 RESID 80 (K): N 120.883 120.883 118.617 2.266 RESID 80 (K): HA 4.200 4.200 4.218 -0.018 RESID 80 (K): CA 53.038 53.038 57.946 -4.907 RESID 80 (K): H 7.768 7.768 8.052 -0.284 RESID 82 (P): C 176.919 176.919 175.826 1.093 RESID 82 (P): CA 62.940 62.940 63.978 -1.038 RESID 82 (P): CB 32.026 32.026 31.533 0.493 RESID 83 (S): N 115.592 115.592 117.711 -2.119 RESID 83 (S): HA 4.315 4.315 4.510 -0.195 RESID 83 (S): C 174.665 174.665 173.218 1.447 RESID 83 (S): CA 58.162 58.162 57.617 0.545 RESID 83 (S): CB 63.831 63.831 63.072 0.759 RESID 83 (S): H 8.264 8.264 8.155 0.109 RESID 84 (Q): N 122.131 122.131 120.253 1.878 RESID 84 (Q): HA 4.289 4.289 4.497 -0.208 RESID 84 (Q): C 175.598 175.598 175.242 0.356 RESID 84 (Q): CA 55.851 55.851 56.083 -0.232 RESID 84 (Q): CB 29.619 29.619 29.017 0.602 RESID 84 (Q): H 8.430 8.430 7.757 0.673 RESID 85 (D): N 121.550 121.550 118.307 3.243 RESID 85 (D): HA 4.534 4.534 4.620 -0.087 RESID 85 (D): C 176.431 176.431 176.965 -0.534 RESID 85 (D): CA 54.424 54.424 55.033 -0.609 RESID 85 (D): CB 41.270 41.270 41.035 0.235 RESID 85 (D): H 8.307 8.307 8.228 0.079 RESID 86 (S): N 116.617 116.617 115.236 1.381 RESID 86 (S): HA 4.316 4.316 4.407 -0.091 RESID 86 (S): C 174.590 174.590 175.808 -1.218 RESID 86 (S): CA 58.797 58.797 59.569 -0.772 RESID 86 (S): CB 63.667 63.667 63.597 0.070 RESID 86 (S): H 8.231 8.231 8.031 0.200 RESID 87 (A): N 125.663 125.663 124.312 1.351 RESID 87 (A): HA 4.290 4.290 4.508 -0.218 RESID 87 (A): C 178.018 178.018 178.577 -0.559 RESID 87 (A): CA 52.952 52.952 54.449 -1.497 RESID 87 (A): CB 19.117 19.117 18.543 0.574 RESID 87 (A): H 8.312 8.312 8.009 0.303 RESID 88 (T): N 112.987 112.987 113.243 -0.256 RESID 88 (T): HA 4.221 4.221 4.205 0.016 RESID 88 (T): C 174.488 174.488 174.924 -0.436 RESID 88 (T): CA 62.115 62.115 65.736 -3.621 RESID 88 (T): CB 69.626 69.626 68.488 1.138 RESID 88 (T): H 7.997 7.997 8.072 -0.075 RESID 89 (L): N 124.655 124.655 118.487 6.168 RESID 89 (L): HA 4.356 4.356 4.677 -0.321 RESID 89 (L): C 177.367 177.367 177.452 -0.085 RESID 89 (L): CA 55.263 55.263 55.754 -0.491 RESID 89 (L): CB 42.492 42.492 43.189 -0.697 RESID 89 (L): H 8.119 8.119 7.551 0.568 RESID 90 (T): N 115.527 115.527 108.838 6.689 RESID 90 (T): HA 4.261 4.261 4.347 -0.086 RESID 90 (T): CA 61.707 61.707 61.539 0.168 RESID 90 (T): CB 69.825 69.825 69.467 0.358 RESID 90 (T): H 8.086 8.086 7.541 0.545 RESID 91 (K): N 123.923 123.923 118.734 5.189 RESID 91 (K): HA 4.293 4.293 4.038 0.255 RESID 91 (K): C 175.949 175.949 175.322 0.627 RESID 91 (K): CA 56.164 56.164 56.794 -0.630 RESID 91 (K): CB 33.259 33.259 30.315 2.944 RESID 91 (K): H 8.272 8.272 7.850 0.422 RESID 92 (D): N 122.237 122.237 116.569 5.668 RESID 92 (D): HA 4.510 4.510 4.242 0.268 RESID 92 (D): C 174.733 174.733 175.670 -0.937 RESID 92 (D): CA 54.535 54.535 54.948 -0.413 RESID 92 (D): CB 41.111 41.111 40.243 0.868 RESID 92 (D): H 8.340 8.340 8.333 0.007 N HA C CA CB H RESID 3 (T): -5.154 0.032 0.452 -0.352 ----- -0.530 RESID 4 (K): -3.628 -0.301 -0.504 1.344 0.675 0.245 RESID 5 (E): -0.513 0.054 0.890 1.459 -1.175 0.921 RESID 6 (Q): 4.183 -0.167 0.347 0.579 0.698 0.299 RESID 7 (V): -0.773 -0.464 -0.316 0.400 0.654 0.118 RESID 8 (E): -2.610 -0.419 -4.519 0.153 0.805 0.541 RESID 9 (A): 2.723 0.327 -1.509 0.583 ----- 0.710 RESID 10 (S): 1.175 0.140 -1.420 0.303 ----- 0.219 RESID 11 (L): -3.301 -0.320 0.397 0.596 1.543 -0.204 RESID 12 (T): 2.600 -0.522 0.325 0.730 0.469 0.436 RESID 13 (S): -1.976 -0.302 0.627 -0.001 -0.522 0.521 RESID 14 (K): -4.351 0.078 0.473 -0.615 0.484 -0.275 RESID 15 (L): -2.958 -0.009 ----- 0.501 -1.239 -0.140 RESID 16 (K): -0.240 -0.086 ----- -0.146 ----- -0.017 RESID 17 (P): ----- ----- 1.688 -0.502 2.926 ----- RESID 18 (I): -4.006 0.153 -1.420 -0.933 0.827 -0.096 RESID 19 (H): -1.457 -0.271 -1.310 1.049 1.532 -0.897 RESID 20 (L): 1.031 -0.232 -1.759 -0.808 0.829 -0.402 RESID 21 (E): -0.795 -0.072 -0.682 0.954 2.180 0.263 RESID 22 (V): 2.747 -0.227 -2.132 0.144 1.017 0.600 RESID 23 (I): -1.717 0.106 -0.123 -0.412 2.768 0.539 RESID 24 (D): -1.192 -0.016 0.615 -1.280 -0.300 0.448 RESID 25 (I): -2.461 0.279 0.404 0.224 -1.938 0.320 RESID 26 (S): 4.945 0.046 1.622 -0.360 -0.090 0.769 RESID 27 (G): 2.305 ----- 1.744 1.206 ----- -0.241 RESID 28 (G): -2.424 ----- 3.018 0.319 ----- -0.389 RESID 29 (C): -1.773 -0.338 ----- 0.023 -1.175 -0.681 RESID 30 (G): 3.605 ----- -1.261 0.805 ----- 0.925 RESID 31 (S): -6.637 0.372 0.472 -1.197 1.218 0.181 RESID 32 (S): -4.643 0.399 3.752 0.178 -1.720 -0.517 RESID 33 (F): -4.790 0.679 -0.978 -0.195 2.569 -1.246 RESID 34 (E): -1.191 0.634 0.428 -1.001 2.084 0.853 RESID 35 (V): -7.860 1.032 0.593 -1.766 1.544 0.253 RESID 36 (E): -5.260 0.257 -0.168 0.241 1.273 0.250 RESID 37 (V): -6.446 -0.678 -2.129 0.410 0.317 -0.242 RESID 38 (V): 0.929 -0.015 1.228 -1.248 0.662 -0.412 RESID 39 (S): -2.435 0.138 1.283 0.258 -1.455 0.507 RESID 40 (E): 8.988 0.029 0.844 0.435 0.528 0.920 RESID 41 (Q): -0.199 -0.161 1.025 0.154 -0.067 0.342 RESID 42 (F): -2.098 -0.212 0.540 -0.263 -1.216 -0.867 RESID 43 (E): -0.420 -0.396 ----- 2.991 0.470 -0.023 RESID 44 (G): -2.272 ----- -0.296 -0.610 ----- 0.352 RESID 45 (K): -0.857 0.058 1.974 -1.235 -0.634 0.458 RESID 46 (R): 3.507 -0.182 ----- 0.193 ----- 0.586 RESID 47 (L): -2.288 -0.189 0.808 2.816 ----- -0.565 RESID 48 (L): -3.849 -0.288 0.830 0.402 ----- 0.502 RESID 49 (E): 0.283 0.053 -1.280 -0.409 ----- -1.088 RESID 50 (R): -1.916 -0.429 ----- -0.588 -1.099 -0.515 RESID 51 (H): -0.562 -0.520 -1.217 ----- ----- 0.068 RESID 52 (R): 0.344 0.112 1.073 0.915 -0.660 -0.399 RESID 53 (M): 1.083 -0.441 1.246 2.180 2.261 0.426 RESID 54 (V): 1.377 -0.262 -1.642 0.949 -0.317 0.042 RESID 55 (N): -0.741 -0.474 1.847 1.872 0.468 -0.500 RESID 56 (A): -0.613 -0.064 2.379 0.125 -0.155 1.294 RESID 57 (A): 2.924 -0.434 -0.095 0.570 -0.690 0.036 RESID 58 (L): -1.073 -0.027 -0.516 -3.278 -0.227 -0.190 RESID 59 (E): -1.636 -0.220 ----- 0.463 0.326 -1.169 RESID 60 (E): -1.805 -0.065 1.042 -0.237 1.006 0.022 RESID 61 (E): 2.488 -0.216 1.008 1.744 -0.815 0.994 RESID 62 (M): -1.839 0.057 ----- -1.256 -2.091 0.599 RESID 63 (K): 2.013 -0.201 -0.496 2.241 0.490 -0.016 RESID 64 (E): -3.525 0.136 -1.204 -1.343 1.702 0.070 RESID 65 (I): 5.828 -0.349 ----- 2.183 0.487 -0.054 RESID 66 (H): 6.126 -0.097 ----- 1.773 -1.460 0.751 RESID 67 (A): -0.888 0.099 -0.968 0.048 0.645 -0.631 RESID 68 (L): -0.632 -0.618 -0.699 -1.129 -0.185 0.036 RESID 69 (S): -1.711 0.055 0.108 -1.713 -0.331 -0.275 RESID 70 (I): -0.008 -0.127 -0.518 0.751 -0.843 0.102 RESID 71 (K): 2.464 -0.039 0.044 -0.791 0.709 -0.091 RESID 72 (K): -4.491 -0.038 -0.210 0.130 2.765 -0.268 RESID 73 (A): 0.045 0.937 0.003 0.636 -0.768 0.293 RESID 74 (Q): -2.019 0.180 1.203 0.772 0.907 0.395 RESID 75 (T): -1.756 0.029 ----- 0.950 ----- 0.377 RESID 76 (P): ----- ----- 0.114 1.223 0.048 ----- RESID 77 (Q): -1.247 -0.222 0.082 0.983 0.576 0.066 RESID 78 (Q): -1.268 -0.252 -0.751 -0.310 1.475 -0.529 RESID 79 (W): -0.011 -0.148 -1.936 -0.144 1.134 -0.766 RESID 80 (K): 2.266 -0.018 ----- -4.907 ----- -0.284 RESID 82 (P): ----- ----- 1.093 -1.038 0.493 ----- RESID 83 (S): -2.119 -0.195 1.447 0.545 0.759 0.109 RESID 84 (Q): 1.878 -0.208 0.356 -0.232 0.602 0.673 RESID 85 (D): 3.243 -0.087 -0.534 -0.609 0.235 0.079 RESID 86 (S): 1.381 -0.091 -1.218 -0.772 0.070 0.200 RESID 87 (A): 1.351 -0.218 -0.559 -1.497 0.574 0.303 RESID 88 (T): -0.256 0.016 -0.436 -3.621 1.138 -0.075 RESID 89 (L): 6.168 -0.321 -0.085 -0.491 -0.697 0.568 RESID 90 (T): 6.689 -0.086 ----- 0.168 0.358 0.545 RESID 91 (K): 5.189 0.255 0.627 -0.630 2.944 0.422 RESID 92 (D): 5.668 0.268 -0.937 -0.413 0.868 0.007 DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 87 Average Difference: 0.357 +/- 3.270 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 90 Average Difference: 0.064 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.285 ppm Count: 77 Average Difference: -0.071 +/- 1.292 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 89 Average Difference: -0.028 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.232 ppm Count: 75 Average Difference: -0.365 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 87 Average Difference: -0.075 +/- 0.517 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 122.976 -2.514 RESID 2 (V): HA 4.508 4.508 4.655 -0.147 RESID 2 (V): C 174.797 174.797 174.504 0.293 RESID 2 (V): CA 61.285 61.285 60.537 0.748 RESID 2 (V): CB 33.821 33.821 34.712 -0.891 RESID 2 (V): H 8.729 8.729 8.359 0.370 RESID 3 (T): N 113.531 113.531 122.176 -8.645 RESID 3 (T): HA 4.794 4.794 4.825 -0.031 RESID 3 (T): C 175.419 175.419 174.737 0.682 RESID 3 (T): CA 59.466 59.466 60.779 -1.313 RESID 3 (T): H 7.740 7.740 8.460 -0.720 RESID 4 (K): N 121.981 121.981 123.895 -1.914 RESID 4 (K): HA 3.437 3.437 3.361 0.076 RESID 4 (K): C 177.186 177.186 177.457 -0.271 RESID 4 (K): CA 59.716 59.716 58.719 0.996 RESID 4 (K): CB 33.210 33.210 31.844 1.366 RESID 4 (K): H 9.168 9.168 8.732 0.436 RESID 5 (E): N 117.723 117.723 118.471 -0.748 RESID 5 (E): HA 4.052 4.052 4.057 -0.005 RESID 5 (E): C 179.351 179.351 178.577 0.774 RESID 5 (E): CA 60.508 60.508 59.029 1.479 RESID 5 (E): CB 28.394 28.394 28.982 -0.588 RESID 5 (E): H 8.835 8.835 8.793 0.042 RESID 6 (Q): N 122.133 122.133 118.248 3.885 RESID 6 (Q): HA 4.009 4.009 4.174 -0.165 RESID 6 (Q): C 178.109 178.109 178.078 0.031 RESID 6 (Q): CA 58.878 58.878 58.245 0.633 RESID 6 (Q): CB 28.873 28.873 28.001 0.872 RESID 6 (Q): H 7.867 7.867 7.625 0.242 RESID 7 (V): N 120.130 120.130 121.196 -1.066 RESID 7 (V): HA 3.137 3.137 3.605 -0.468 RESID 7 (V): C 177.807 177.807 177.980 -0.173 RESID 7 (V): CA 66.513 66.513 66.052 0.461 RESID 7 (V): CB 31.241 31.241 30.449 0.792 RESID 7 (V): H 7.447 7.447 7.292 0.155 RESID 8 (E): N 117.342 117.342 119.831 -2.489 RESID 8 (E): HA 3.570 3.570 3.861 -0.291 RESID 8 (E): C 174.166 174.166 178.693 -4.527 RESID 8 (E): CA 59.699 59.699 59.907 -0.208 RESID 8 (E): CB 29.844 29.844 29.075 0.769 RESID 8 (E): H 8.529 8.529 8.581 -0.052 RESID 9 (A): N 124.344 124.344 120.299 4.045 RESID 9 (A): HA 4.420 4.420 4.206 0.214 RESID 9 (A): C 177.996 177.996 179.235 -1.239 RESID 9 (A): CA 55.523 55.523 54.487 1.036 RESID 9 (A): H 8.301 8.301 7.559 0.742 RESID 10 (S): N 117.198 117.198 115.991 1.207 RESID 10 (S): HA 4.374 4.374 4.177 0.197 RESID 10 (S): C 175.219 175.219 176.539 -1.320 RESID 10 (S): CA 62.207 62.207 61.295 0.912 RESID 10 (S): H 8.303 8.303 7.789 0.514 RESID 11 (L): N 118.287 118.287 120.734 -2.447 RESID 11 (L): HA 3.814 3.814 4.062 -0.248 RESID 11 (L): C 179.247 179.247 178.802 0.445 RESID 11 (L): CA 58.209 58.209 58.069 0.140 RESID 11 (L): CB 42.528 42.528 40.973 1.555 RESID 11 (L): H 7.973 7.973 8.762 -0.789 RESID 12 (T): N 116.416 116.416 114.446 1.970 RESID 12 (T): HA 3.530 3.530 4.032 -0.502 RESID 12 (T): C 176.464 176.464 176.505 -0.041 RESID 12 (T): CA 67.016 67.016 66.531 0.485 RESID 12 (T): CB 68.586 68.586 68.235 0.351 RESID 12 (T): H 8.440 8.440 7.687 0.753 RESID 13 (S): N 115.144 115.144 116.874 -1.730 RESID 13 (S): HA 4.105 4.105 4.430 -0.325 RESID 13 (S): C 176.285 176.285 175.312 0.973 RESID 13 (S): CA 61.032 61.032 60.935 0.097 RESID 13 (S): CB 63.045 63.045 63.462 -0.417 RESID 13 (S): H 8.022 8.022 7.800 0.222 RESID 14 (K): N 116.028 116.028 118.368 -2.340 RESID 14 (K): HA 4.310 4.310 4.234 0.076 RESID 14 (K): C 178.041 178.041 177.457 0.584 RESID 14 (K): CA 57.842 57.842 57.336 0.506 RESID 14 (K): CB 33.857 33.857 33.121 0.736 RESID 14 (K): H 7.466 7.466 7.935 -0.469 RESID 15 (L): N 114.405 114.405 116.681 -2.276 RESID 15 (L): HA 4.419 4.419 4.451 -0.032 RESID 15 (L): CA 53.924 53.924 53.944 -0.020 RESID 15 (L): CB 42.360 42.360 43.069 -0.709 RESID 15 (L): H 7.842 7.842 8.198 -0.356 RESID 16 (K): N 116.513 116.513 117.018 -0.505 RESID 16 (K): HA 4.120 4.120 4.274 -0.154 RESID 16 (K): CA 56.297 56.297 56.646 -0.349 RESID 16 (K): H 7.421 7.421 7.437 -0.016 RESID 17 (P): C 177.159 177.159 175.803 1.356 RESID 17 (P): CA 62.895 62.895 63.616 -0.721 RESID 17 (P): CB 33.307 33.307 30.016 3.291 RESID 18 (I): N 116.671 116.671 120.850 -4.179 RESID 18 (I): HA 4.294 4.294 4.217 0.077 RESID 18 (I): C 175.085 175.085 176.311 -1.226 RESID 18 (I): CA 61.027 61.027 62.236 -1.209 RESID 18 (I): CB 39.016 39.016 38.958 0.058 RESID 18 (I): H 7.917 7.917 8.227 -0.310 RESID 19 (H): N 117.574 117.574 119.708 -2.134 RESID 19 (H): HA 4.442 4.442 4.866 -0.424 RESID 19 (H): C 171.727 171.727 172.893 -1.166 RESID 19 (H): CA 56.374 56.374 55.601 0.773 RESID 19 (H): CB 32.559 32.559 31.019 1.540 RESID 19 (H): H 6.968 6.968 7.972 -1.004 RESID 20 (L): N 128.803 128.803 126.658 2.145 RESID 20 (L): HA 4.806 4.806 5.429 -0.623 RESID 20 (L): C 173.636 173.636 175.996 -2.360 RESID 20 (L): CA 53.424 53.424 53.915 -0.491 RESID 20 (L): CB 45.564 45.564 45.384 0.180 RESID 20 (L): H 7.928 7.928 8.352 -0.424 RESID 21 (E): N 125.639 125.639 123.112 2.527 RESID 21 (E): HA 4.510 4.510 4.638 -0.128 RESID 21 (E): C 174.143 174.143 175.467 -1.324 RESID 21 (E): CA 55.709 55.709 55.776 -0.067 RESID 21 (E): CB 33.593 33.593 32.266 1.327 RESID 21 (E): H 8.703 8.703 8.340 0.363 RESID 22 (V): N 126.675 126.675 119.858 6.817 RESID 22 (V): HA 4.617 4.617 4.880 -0.263 RESID 22 (V): C 173.843 173.843 174.381 -0.538 RESID 22 (V): CA 61.359 61.359 60.715 0.644 RESID 22 (V): CB 33.671 33.671 33.176 0.495 RESID 22 (V): H 8.936 8.936 8.867 0.069 RESID 23 (I): N 126.078 126.078 124.797 1.281 RESID 23 (I): HA 4.473 4.473 4.480 -0.007 RESID 23 (I): C 175.007 175.007 174.847 0.160 RESID 23 (I): CA 59.446 59.446 59.750 -0.304 RESID 23 (I): CB 41.237 41.237 39.837 1.400 RESID 23 (I): H 9.099 9.099 8.452 0.647 RESID 24 (D): N 127.026 127.026 129.282 -2.256 RESID 24 (D): HA 4.610 4.610 4.927 -0.317 RESID 24 (D): C 176.888 176.888 176.459 0.429 RESID 24 (D): CA 53.864 53.864 55.147 -1.282 RESID 24 (D): CB 41.032 41.032 41.281 -0.249 RESID 24 (D): H 9.152 9.152 8.985 0.167 RESID 25 (I): N 123.148 123.148 126.934 -3.786 RESID 25 (I): HA 4.592 4.592 4.344 0.248 RESID 25 (I): C 175.765 175.765 176.361 -0.596 RESID 25 (I): CA 61.112 61.112 61.165 -0.053 RESID 25 (I): CB 36.913 36.913 37.742 -0.829 RESID 25 (I): H 7.915 7.915 8.196 -0.281 RESID 26 (S): N 119.373 119.373 114.892 4.481 RESID 26 (S): HA 4.520 4.520 4.748 -0.228 RESID 26 (S): C 175.488 175.488 174.819 0.669 RESID 26 (S): CA 58.030 58.030 58.522 -0.492 RESID 26 (S): CB 64.605 64.605 65.636 -1.031 RESID 26 (S): H 9.175 9.175 8.815 0.360 RESID 27 (G): N 111.902 111.902 109.899 2.003 RESID 27 (G): C 175.418 175.418 173.459 1.959 RESID 27 (G): CA 46.435 46.435 46.141 0.295 RESID 27 (G): H 8.417 8.417 7.816 0.601 RESID 28 (G): N 106.936 106.936 107.861 -0.925 RESID 28 (G): C 177.627 177.627 175.179 2.448 RESID 28 (G): CA 45.628 45.628 45.911 -0.284 RESID 28 (G): H 7.864 7.864 8.200 -0.336 RESID 29 (C): N 116.829 116.829 118.879 -2.050 RESID 29 (C): HA 4.363 4.363 4.375 -0.012 RESID 29 (C): CA 59.440 59.440 59.663 -0.223 RESID 29 (C): CB 27.858 27.858 27.587 0.271 RESID 29 (C): H 7.380 7.380 7.890 -0.510 RESID 30 (G): N 111.626 111.626 108.383 3.243 RESID 30 (G): C 173.383 173.383 173.769 -0.386 RESID 30 (G): CA 46.086 46.086 44.844 1.242 RESID 30 (G): H 8.965 8.965 8.004 0.961 RESID 31 (S): N 111.735 111.735 115.669 -3.934 RESID 31 (S): HA 4.639 4.639 3.880 0.759 RESID 31 (S): C 174.246 174.246 173.209 1.037 RESID 31 (S): CA 58.203 58.203 59.085 -0.882 RESID 31 (S): CB 64.459 64.459 62.206 2.253 RESID 31 (S): H 8.220 8.220 7.437 0.783 RESID 32 (S): N 116.259 116.259 121.166 -4.907 RESID 32 (S): HA 5.346 5.346 4.978 0.368 RESID 32 (S): C 176.363 176.363 172.183 4.180 RESID 32 (S): CA 57.400 57.400 56.920 0.480 RESID 32 (S): CB 62.866 62.866 64.657 -1.791 RESID 32 (S): H 7.253 7.253 8.409 -1.156 RESID 33 (F): N 118.533 118.533 125.877 -7.344 RESID 33 (F): HA 5.656 5.656 4.982 0.674 RESID 33 (F): C 174.163 174.163 175.204 -1.041 RESID 33 (F): CA 56.382 56.382 55.569 0.813 RESID 33 (F): CB 44.450 44.450 40.860 3.590 RESID 33 (F): H 7.995 7.995 9.081 -1.086 RESID 34 (E): N 122.301 122.301 124.143 -1.842 RESID 34 (E): HA 5.560 5.560 4.846 0.714 RESID 34 (E): C 175.902 175.902 175.592 0.310 RESID 34 (E): CA 54.376 54.376 55.391 -1.015 RESID 34 (E): CB 33.543 33.543 29.947 3.596 RESID 34 (E): H 9.436 9.436 8.933 0.503 RESID 35 (V): N 118.350 118.350 126.172 -7.822 RESID 35 (V): HA 5.369 5.369 4.813 0.556 RESID 35 (V): C 174.616 174.616 173.993 0.623 RESID 35 (V): CA 59.364 59.364 59.341 0.023 RESID 35 (V): CB 36.178 36.178 35.351 0.827 RESID 35 (V): H 8.784 8.784 9.011 -0.227 RESID 36 (E): N 123.537 123.537 128.286 -4.749 RESID 36 (E): HA 4.969 4.969 4.625 0.344 RESID 36 (E): C 174.745 174.745 174.671 0.074 RESID 36 (E): CA 55.191 55.191 54.973 0.218 RESID 36 (E): CB 33.086 33.086 31.755 1.331 RESID 36 (E): H 8.859 8.859 8.349 0.510 RESID 37 (V): N 120.272 120.272 127.318 -7.046 RESID 37 (V): HA 4.612 4.612 5.116 -0.504 RESID 37 (V): C 172.679 172.679 174.463 -1.784 RESID 37 (V): CA 60.290 60.290 60.856 -0.566 RESID 37 (V): CB 35.021 35.021 34.672 0.349 RESID 37 (V): H 8.497 8.497 8.535 -0.038 RESID 38 (V): N 127.971 127.971 127.906 0.065 RESID 38 (V): HA 5.257 5.257 5.140 0.117 RESID 38 (V): C 175.842 175.842 174.598 1.244 RESID 38 (V): CA 59.474 59.474 60.586 -1.112 RESID 38 (V): CB 33.115 33.115 31.260 1.855 RESID 38 (V): H 8.169 8.169 8.661 -0.492 RESID 39 (S): N 117.426 117.426 119.268 -1.842 RESID 39 (S): HA 4.821 4.821 4.753 0.068 RESID 39 (S): C 175.323 175.323 174.667 0.656 RESID 39 (S): CA 55.888 55.888 55.518 0.370 RESID 39 (S): CB 64.183 64.183 65.667 -1.484 RESID 39 (S): H 8.304 8.304 7.971 0.333 RESID 40 (E): N 131.571 131.571 122.242 9.329 RESID 40 (E): HA 4.119 4.119 4.089 0.030 RESID 40 (E): C 177.887 177.887 177.423 0.464 RESID 40 (E): CA 58.681 58.681 58.902 -0.221 RESID 40 (E): CB 29.630 29.630 29.166 0.463 RESID 40 (E): H 9.911 9.911 9.078 0.833 RESID 41 (Q): N 117.534 117.534 117.746 -0.212 RESID 41 (Q): HA 3.984 3.984 4.179 -0.195 RESID 41 (Q): C 176.391 176.391 175.630 0.761 RESID 41 (Q): CA 57.443 57.443 57.261 0.182 RESID 41 (Q): CB 27.903 27.903 27.905 -0.002 RESID 41 (Q): H 8.219 8.219 8.043 0.176 RESID 42 (F): N 113.224 113.224 115.516 -2.292 RESID 42 (F): HA 4.526 4.526 4.730 -0.204 RESID 42 (F): C 175.064 175.064 174.741 0.323 RESID 42 (F): CA 54.139 54.139 54.520 -0.381 RESID 42 (F): CB 37.636 37.636 39.246 -1.610 RESID 42 (F): H 6.894 6.894 7.564 -0.670 RESID 43 (E): N 121.136 121.136 121.504 -0.368 RESID 43 (E): HA 3.967 3.967 4.277 -0.310 RESID 43 (E): CA 58.361 58.361 56.110 2.251 RESID 43 (E): CB 29.234 29.234 28.899 0.335 RESID 43 (E): H 7.469 7.469 7.331 0.138 RESID 44 (G): N 114.819 114.819 114.863 -0.044 RESID 44 (G): C 174.101 174.101 174.324 -0.223 RESID 44 (G): CA 45.625 45.625 46.076 -0.451 RESID 44 (G): H 9.014 9.014 8.906 0.108 RESID 45 (K): N 118.678 118.678 119.553 -0.875 RESID 45 (K): HA 4.689 4.689 4.634 0.055 RESID 45 (K): C 177.858 177.858 176.013 1.845 RESID 45 (K): CA 53.561 53.561 54.294 -0.732 RESID 45 (K): CB 33.441 33.441 34.417 -0.976 RESID 45 (K): H 7.932 7.932 8.014 -0.082 RESID 46 (R): N 125.430 125.430 120.564 4.866 RESID 46 (R): HA 4.293 4.293 4.450 -0.157 RESID 46 (R): CA 55.779 55.779 54.308 1.471 RESID 46 (R): H 9.288 9.288 8.569 0.719 RESID 47 (L): N 124.205 124.205 124.469 -0.264 RESID 47 (L): HA 3.702 3.702 3.687 0.015 RESID 47 (L): C 178.476 178.476 178.247 0.229 RESID 47 (L): CA 60.689 60.689 58.465 2.224 RESID 47 (L): H 8.320 8.320 8.846 -0.526 RESID 48 (L): N 115.874 115.874 118.884 -3.010 RESID 48 (L): HA 3.772 3.772 4.078 -0.306 RESID 48 (L): C 179.985 179.985 179.270 0.715 RESID 48 (L): CA 58.623 58.623 57.849 0.774 RESID 48 (L): H 8.587 8.587 8.046 0.541 RESID 49 (E): N 118.216 118.216 118.850 -0.634 RESID 49 (E): HA 4.108 4.108 4.011 0.097 RESID 49 (E): C 177.944 177.944 179.492 -1.548 RESID 49 (E): CA 58.418 58.418 59.148 -0.730 RESID 49 (E): H 6.964 6.964 7.877 -0.913 RESID 50 (R): N 119.674 119.674 119.471 0.203 RESID 50 (R): HA 3.917 3.917 4.260 -0.343 RESID 50 (R): CA 59.074 59.074 59.575 -0.501 RESID 50 (R): CB 29.011 29.011 29.953 -0.942 RESID 50 (R): H 7.991 7.991 8.201 -0.210 RESID 51 (H): N 117.056 117.056 118.119 -1.063 RESID 51 (H): HA 3.996 3.996 4.320 -0.324 RESID 51 (H): C 176.638 176.638 177.788 -1.150 RESID 51 (H): H 8.294 8.294 8.126 0.168 RESID 52 (R): N 120.626 120.626 117.957 2.669 RESID 52 (R): HA 4.218 4.218 4.141 0.077 RESID 52 (R): C 179.014 179.014 177.014 2.000 RESID 52 (R): CA 59.992 59.992 58.857 1.135 RESID 52 (R): CB 29.559 29.559 30.225 -0.666 RESID 52 (R): H 8.001 8.001 8.327 -0.326 RESID 53 (M): N 119.087 119.087 117.557 1.530 RESID 53 (M): HA 4.006 4.006 4.488 -0.482 RESID 53 (M): C 179.286 179.286 177.790 1.496 RESID 53 (M): CA 59.404 59.404 57.100 2.304 RESID 53 (M): CB 34.976 34.976 33.224 1.752 RESID 53 (M): H 8.162 8.162 7.481 0.681 RESID 54 (V): N 120.886 120.886 120.380 0.506 RESID 54 (V): HA 3.425 3.425 3.684 -0.259 RESID 54 (V): C 176.296 176.296 177.819 -1.523 RESID 54 (V): CA 66.833 66.833 66.546 0.287 RESID 54 (V): CB 31.444 31.444 32.266 -0.822 RESID 54 (V): H 7.790 7.790 8.444 -0.654 RESID 55 (N): N 116.881 116.881 117.658 -0.777 RESID 55 (N): HA 4.013 4.013 4.529 -0.516 RESID 55 (N): C 178.422 178.422 176.408 2.014 RESID 55 (N): CA 57.129 57.129 55.102 2.027 RESID 55 (N): CB 38.867 38.867 38.507 0.360 RESID 55 (N): H 8.032 8.032 8.404 -0.372 RESID 56 (A): N 121.164 121.164 121.739 -0.575 RESID 56 (A): HA 4.083 4.083 4.160 -0.077 RESID 56 (A): C 180.700 180.700 178.672 2.028 RESID 56 (A): CA 54.600 54.600 54.264 0.336 RESID 56 (A): CB 18.262 18.262 18.398 -0.136 RESID 56 (A): H 8.578 8.578 7.752 0.826 RESID 57 (A): N 121.156 121.156 119.318 1.838 RESID 57 (A): HA 4.032 4.032 4.422 -0.390 RESID 57 (A): C 177.240 177.240 177.380 -0.140 RESID 57 (A): CA 54.087 54.087 54.109 -0.022 RESID 57 (A): CB 18.462 18.462 19.093 -0.631 RESID 57 (A): H 7.609 7.609 7.597 0.012 RESID 58 (L): N 116.065 116.065 115.926 0.139 RESID 58 (L): HA 4.895 4.895 5.021 -0.126 RESID 58 (L): C 176.446 176.446 177.912 -1.466 RESID 58 (L): CA 52.521 52.521 54.431 -1.910 RESID 58 (L): CB 42.753 42.753 42.725 0.028 RESID 58 (L): H 6.995 6.995 7.702 -0.707 RESID 59 (E): N 120.288 120.288 121.780 -1.492 RESID 59 (E): HA 3.774 3.774 4.001 -0.227 RESID 59 (E): CA 60.736 60.736 59.814 0.922 RESID 59 (E): CB 30.007 30.007 29.178 0.829 RESID 59 (E): H 7.034 7.034 8.110 -1.076 RESID 60 (E): N 116.322 116.322 117.952 -1.630 RESID 60 (E): HA 4.030 4.030 4.119 -0.089 RESID 60 (E): C 179.270 179.270 178.542 0.728 RESID 60 (E): CA 58.693 58.693 59.160 -0.467 RESID 60 (E): CB 29.316 29.316 28.260 1.056 RESID 60 (E): H 8.622 8.622 8.717 -0.095 RESID 61 (E): N 121.506 121.506 119.954 1.552 RESID 61 (E): HA 3.890 3.890 4.143 -0.253 RESID 61 (E): C 179.010 179.010 178.315 0.695 RESID 61 (E): CA 60.962 60.962 59.157 1.805 RESID 61 (E): CB 28.475 28.475 29.076 -0.601 RESID 61 (E): H 8.946 8.946 8.196 0.750 RESID 62 (M): N 116.213 116.213 116.989 -0.776 RESID 62 (M): HA 4.312 4.312 4.197 0.115 RESID 62 (M): CA 56.302 56.302 58.745 -2.443 RESID 62 (M): CB 30.553 30.553 32.720 -2.167 RESID 62 (M): H 8.693 8.693 8.165 0.528 RESID 63 (K): N 116.969 116.969 115.487 1.482 RESID 63 (K): HA 4.085 4.085 4.203 -0.118 RESID 63 (K): C 177.541 177.541 177.861 -0.320 RESID 63 (K): CA 58.728 58.728 57.683 1.045 RESID 63 (K): CB 32.525 32.525 32.312 0.213 RESID 63 (K): H 7.470 7.470 7.328 0.142 RESID 64 (E): N 115.556 115.556 118.057 -2.501 RESID 64 (E): HA 4.465 4.465 4.404 0.061 RESID 64 (E): C 175.679 175.679 176.659 -0.980 RESID 64 (E): CA 55.603 55.603 56.556 -0.953 RESID 64 (E): CB 32.270 32.270 31.281 0.989 RESID 64 (E): H 7.773 7.773 7.793 -0.020 RESID 65 (I): N 120.461 120.461 114.810 5.651 RESID 65 (I): HA 4.079 4.079 4.576 -0.497 RESID 65 (I): CA 61.708 61.708 59.298 2.410 RESID 65 (I): CB 40.082 40.082 39.832 0.250 RESID 65 (I): H 7.502 7.502 7.739 -0.237 RESID 66 (H): N 125.683 125.683 117.106 8.577 RESID 66 (H): HA 4.545 4.545 4.829 -0.284 RESID 66 (H): CA 57.683 57.683 55.407 2.276 RESID 66 (H): CB 30.277 30.277 31.906 -1.629 RESID 66 (H): H 9.196 9.196 8.029 1.167 RESID 67 (A): N 120.229 120.229 120.505 -0.276 RESID 67 (A): HA 4.424 4.424 4.484 -0.060 RESID 67 (A): C 173.834 173.834 175.059 -1.225 RESID 67 (A): CA 52.149 52.149 52.490 -0.341 RESID 67 (A): CB 21.441 21.441 20.989 0.452 RESID 67 (A): H 7.493 7.493 7.622 -0.129 RESID 68 (L): N 124.546 124.546 124.043 0.503 RESID 68 (L): HA 4.994 4.994 5.269 -0.275 RESID 68 (L): C 175.157 175.157 176.228 -1.071 RESID 68 (L): CA 53.191 53.191 53.976 -0.785 RESID 68 (L): CB 44.768 44.768 45.201 -0.433 RESID 68 (L): H 8.557 8.557 8.595 -0.038 RESID 69 (S): N 122.077 122.077 121.645 0.432 RESID 69 (S): HA 4.677 4.677 4.683 -0.006 RESID 69 (S): C 173.548 173.548 173.416 0.132 RESID 69 (S): CA 55.803 55.803 57.733 -1.931 RESID 69 (S): CB 63.549 63.549 63.853 -0.305 RESID 69 (S): H 8.854 8.854 9.142 -0.288 RESID 70 (I): N 129.143 129.143 129.134 0.009 RESID 70 (I): HA 4.106 4.106 4.458 -0.352 RESID 70 (I): C 175.059 175.059 175.388 -0.329 RESID 70 (I): CA 60.633 60.633 60.409 0.224 RESID 70 (I): CB 36.427 36.427 37.635 -1.208 RESID 70 (I): H 8.922 8.922 8.698 0.224 RESID 71 (K): N 130.019 130.019 126.755 3.264 RESID 71 (K): HA 4.072 4.072 4.077 -0.005 RESID 71 (K): C 177.201 177.201 177.127 0.074 RESID 71 (K): CA 57.938 57.938 58.458 -0.520 RESID 71 (K): CB 33.426 33.426 32.668 0.758 RESID 71 (K): H 8.676 8.676 8.051 0.625 RESID 72 (K): N 113.659 113.659 119.238 -5.579 RESID 72 (K): HA 4.475 4.475 4.451 0.024 RESID 72 (K): C 174.013 174.013 174.111 -0.098 RESID 72 (K): CA 55.964 55.964 55.556 0.408 RESID 72 (K): CB 37.694 37.694 34.788 2.906 RESID 72 (K): H 7.195 7.195 7.450 -0.255 RESID 73 (A): N 129.019 129.019 129.214 -0.195 RESID 73 (A): HA 5.202 5.202 4.743 0.459 RESID 73 (A): C 175.410 175.410 175.782 -0.372 RESID 73 (A): CA 50.948 50.948 50.330 0.618 RESID 73 (A): CB 17.688 17.688 19.720 -2.032 RESID 73 (A): H 8.847 8.847 8.615 0.232 RESID 74 (Q): N 120.993 120.993 122.308 -1.315 RESID 74 (Q): HA 4.846 4.846 4.812 0.034 RESID 74 (Q): C 175.603 175.603 174.646 0.957 RESID 74 (Q): CA 54.773 54.773 53.987 0.785 RESID 74 (Q): CB 34.955 34.955 34.243 0.712 RESID 74 (Q): H 8.398 8.398 8.003 0.395 RESID 75 (T): N 111.917 111.917 113.197 -1.280 RESID 75 (T): HA 4.866 4.866 5.193 -0.327 RESID 75 (T): CA 59.600 59.600 58.297 1.303 RESID 75 (T): H 8.920 8.920 8.339 0.581 RESID 76 (P): C 177.659 177.659 177.133 0.526 RESID 76 (P): CA 66.443 66.443 65.174 1.269 RESID 76 (P): CB 31.876 31.876 31.815 0.061 RESID 77 (Q): N 114.329 114.329 116.460 -2.131 RESID 77 (Q): HA 4.066 4.066 4.068 -0.002 RESID 77 (Q): C 177.630 177.630 177.608 0.022 RESID 77 (Q): CA 58.652 58.652 59.031 -0.379 RESID 77 (Q): CB 28.238 28.238 28.901 -0.663 RESID 77 (Q): H 8.481 8.481 8.380 0.101 RESID 78 (Q): N 116.831 116.831 117.952 -1.121 RESID 78 (Q): HA 4.093 4.093 4.283 -0.190 RESID 78 (Q): C 176.403 176.403 177.288 -0.885 RESID 78 (Q): CA 57.293 57.293 58.129 -0.836 RESID 78 (Q): CB 30.974 30.974 29.123 1.851 RESID 78 (Q): H 7.503 7.503 7.704 -0.201 RESID 79 (W): N 120.561 120.561 120.199 0.362 RESID 79 (W): HA 4.387 4.387 4.723 -0.336 RESID 79 (W): C 175.429 175.429 175.969 -0.540 RESID 79 (W): CA 58.561 58.561 57.184 1.377 RESID 79 (W): CB 30.914 30.914 29.515 1.399 RESID 79 (W): H 7.668 7.668 7.870 -0.202 RESID 80 (K): N 120.883 120.883 120.735 0.148 RESID 80 (K): HA 4.200 4.200 4.104 0.096 RESID 80 (K): CA 53.038 53.038 58.720 -5.682 RESID 80 (K): H 7.768 7.768 8.245 -0.477 RESID 82 (P): C 176.919 176.919 175.760 1.159 RESID 82 (P): CA 62.940 62.940 64.098 -1.158 RESID 82 (P): CB 32.026 32.026 31.845 0.181 RESID 83 (S): N 115.592 115.592 116.039 -0.447 RESID 83 (S): HA 4.315 4.315 4.663 -0.348 RESID 83 (S): C 174.665 174.665 173.968 0.697 RESID 83 (S): CA 58.162 58.162 57.994 0.168 RESID 83 (S): CB 63.831 63.831 64.975 -1.144 RESID 83 (S): H 8.264 8.264 8.366 -0.102 RESID 84 (Q): N 122.131 122.131 120.471 1.660 RESID 84 (Q): HA 4.289 4.289 4.502 -0.213 RESID 84 (Q): C 175.598 175.598 176.879 -1.281 RESID 84 (Q): CA 55.851 55.851 56.806 -0.955 RESID 84 (Q): CB 29.619 29.619 29.710 -0.091 RESID 84 (Q): H 8.430 8.430 8.266 0.164 RESID 85 (D): N 121.550 121.550 119.828 1.722 RESID 85 (D): HA 4.534 4.534 4.546 -0.012 RESID 85 (D): C 176.431 176.431 178.099 -1.668 RESID 85 (D): CA 54.424 54.424 56.328 -1.903 RESID 85 (D): CB 41.270 41.270 40.528 0.742 RESID 85 (D): H 8.307 8.307 8.613 -0.306 RESID 86 (S): N 116.617 116.617 115.519 1.098 RESID 86 (S): HA 4.316 4.316 4.301 0.015 RESID 86 (S): C 174.590 174.590 175.941 -1.351 RESID 86 (S): CA 58.797 58.797 60.235 -1.438 RESID 86 (S): CB 63.667 63.667 63.290 0.377 RESID 86 (S): H 8.231 8.231 8.021 0.210 RESID 87 (A): N 125.663 125.663 122.217 3.446 RESID 87 (A): HA 4.290 4.290 4.520 -0.230 RESID 87 (A): C 178.018 178.018 177.286 0.732 RESID 87 (A): CA 52.952 52.952 53.271 -0.319 RESID 87 (A): CB 19.117 19.117 18.305 0.812 RESID 87 (A): H 8.312 8.312 8.060 0.252 RESID 88 (T): N 112.987 112.987 111.265 1.722 RESID 88 (T): HA 4.221 4.221 4.306 -0.085 RESID 88 (T): C 174.488 174.488 174.126 0.362 RESID 88 (T): CA 62.115 62.115 62.978 -0.863 RESID 88 (T): CB 69.626 69.626 69.711 -0.085 RESID 88 (T): H 7.997 7.997 7.313 0.684 RESID 89 (L): N 124.655 124.655 121.318 3.337 RESID 89 (L): HA 4.356 4.356 4.577 -0.221 RESID 89 (L): C 177.367 177.367 177.162 0.205 RESID 89 (L): CA 55.263 55.263 56.298 -1.035 RESID 89 (L): CB 42.492 42.492 42.792 -0.300 RESID 89 (L): H 8.119 8.119 7.591 0.528 RESID 90 (T): N 115.527 115.527 112.875 2.652 RESID 90 (T): HA 4.261 4.261 4.152 0.109 RESID 90 (T): CA 61.707 61.707 63.759 -2.052 RESID 90 (T): CB 69.825 69.825 68.999 0.826 RESID 90 (T): H 8.086 8.086 7.833 0.253 RESID 91 (K): N 123.923 123.923 118.784 5.139 RESID 91 (K): HA 4.293 4.293 4.510 -0.217 RESID 91 (K): C 175.949 175.949 176.158 -0.209 RESID 91 (K): CA 56.164 56.164 56.150 0.014 RESID 91 (K): CB 33.259 33.259 33.056 0.203 RESID 91 (K): H 8.272 8.272 7.704 0.568 RESID 92 (D): N 122.237 122.237 118.360 3.877 RESID 92 (D): HA 4.510 4.510 4.278 0.232 RESID 92 (D): C 174.733 174.733 175.484 -0.751 RESID 92 (D): CA 54.535 54.535 57.168 -2.633 RESID 92 (D): CB 41.111 41.111 40.253 0.858 RESID 92 (D): H 8.340 8.340 8.503 -0.163 N HA C CA CB H RESID 3 (T): -8.645 -0.031 0.682 -1.313 ----- -0.720 RESID 4 (K): -1.914 0.076 -0.271 0.996 1.366 0.436 RESID 5 (E): -0.748 -0.005 0.774 1.479 -0.588 0.042 RESID 6 (Q): 3.885 -0.165 0.031 0.633 0.872 0.242 RESID 7 (V): -1.066 -0.468 -0.173 0.461 0.792 0.155 RESID 8 (E): -2.489 -0.291 -4.527 -0.208 0.769 -0.052 RESID 9 (A): 4.045 0.214 -1.239 1.036 ----- 0.742 RESID 10 (S): 1.207 0.197 -1.320 0.912 ----- 0.514 RESID 11 (L): -2.447 -0.248 0.445 0.140 1.555 -0.789 RESID 12 (T): 1.970 -0.502 -0.041 0.485 0.351 0.753 RESID 13 (S): -1.730 -0.325 0.973 0.097 -0.417 0.222 RESID 14 (K): -2.340 0.076 0.584 0.506 0.736 -0.469 RESID 15 (L): -2.276 -0.032 ----- -0.020 -0.709 -0.356 RESID 16 (K): -0.505 -0.154 ----- -0.349 ----- -0.016 RESID 17 (P): ----- ----- 1.356 -0.721 3.291 ----- RESID 18 (I): -4.179 0.077 -1.226 -1.209 0.058 -0.310 RESID 19 (H): -2.134 -0.424 -1.166 0.773 1.540 -1.004 RESID 20 (L): 2.145 -0.623 -2.360 -0.491 0.180 -0.424 RESID 21 (E): 2.527 -0.128 -1.324 -0.067 1.327 0.363 RESID 22 (V): 6.817 -0.263 -0.538 0.644 0.495 0.069 RESID 23 (I): 1.281 -0.007 0.160 -0.304 1.400 0.647 RESID 24 (D): -2.256 -0.317 0.429 -1.282 -0.249 0.167 RESID 25 (I): -3.786 0.248 -0.596 -0.053 -0.829 -0.281 RESID 26 (S): 4.481 -0.228 0.669 -0.492 -1.031 0.360 RESID 27 (G): 2.003 ----- 1.959 0.295 ----- 0.601 RESID 28 (G): -0.925 ----- 2.448 -0.284 ----- -0.336 RESID 29 (C): -2.050 -0.012 ----- -0.223 0.271 -0.510 RESID 30 (G): 3.243 ----- -0.386 1.242 ----- 0.961 RESID 31 (S): -3.934 0.759 1.037 -0.882 2.253 0.783 RESID 32 (S): -4.907 0.368 4.180 0.480 -1.791 -1.156 RESID 33 (F): -7.344 0.674 -1.041 0.813 3.590 -1.086 RESID 34 (E): -1.842 0.714 0.310 -1.015 3.596 0.503 RESID 35 (V): -7.822 0.556 0.623 0.023 0.827 -0.227 RESID 36 (E): -4.749 0.344 0.074 0.218 1.331 0.510 RESID 37 (V): -7.046 -0.504 -1.784 -0.566 0.349 -0.038 RESID 38 (V): 0.065 0.117 1.244 -1.112 1.855 -0.492 RESID 39 (S): -1.842 0.068 0.656 0.370 -1.484 0.333 RESID 40 (E): 9.329 0.030 0.464 -0.221 0.463 0.833 RESID 41 (Q): -0.212 -0.195 0.761 0.182 -0.002 0.176 RESID 42 (F): -2.292 -0.204 0.323 -0.381 -1.610 -0.670 RESID 43 (E): -0.368 -0.310 ----- 2.251 0.335 0.138 RESID 44 (G): -0.044 ----- -0.223 -0.451 ----- 0.108 RESID 45 (K): -0.875 0.055 1.845 -0.732 -0.976 -0.082 RESID 46 (R): 4.866 -0.157 ----- 1.471 ----- 0.719 RESID 47 (L): -0.264 0.015 0.229 2.224 ----- -0.526 RESID 48 (L): -3.010 -0.306 0.715 0.774 ----- 0.541 RESID 49 (E): -0.634 0.097 -1.548 -0.730 ----- -0.913 RESID 50 (R): 0.203 -0.343 ----- -0.501 -0.942 -0.210 RESID 51 (H): -1.063 -0.324 -1.150 ----- ----- 0.168 RESID 52 (R): 2.669 0.077 2.000 1.135 -0.666 -0.326 RESID 53 (M): 1.530 -0.482 1.496 2.304 1.752 0.681 RESID 54 (V): 0.506 -0.259 -1.523 0.287 -0.822 -0.654 RESID 55 (N): -0.777 -0.516 2.014 2.027 0.360 -0.372 RESID 56 (A): -0.575 -0.077 2.028 0.336 -0.136 0.826 RESID 57 (A): 1.838 -0.390 -0.140 -0.022 -0.631 0.012 RESID 58 (L): 0.139 -0.126 -1.466 -1.910 0.028 -0.707 RESID 59 (E): -1.492 -0.227 ----- 0.922 0.829 -1.076 RESID 60 (E): -1.630 -0.089 0.728 -0.467 1.056 -0.095 RESID 61 (E): 1.552 -0.253 0.695 1.805 -0.601 0.750 RESID 62 (M): -0.776 0.115 ----- -2.443 -2.167 0.528 RESID 63 (K): 1.482 -0.118 -0.320 1.045 0.213 0.142 RESID 64 (E): -2.501 0.061 -0.980 -0.953 0.989 -0.020 RESID 65 (I): 5.651 -0.497 ----- 2.410 0.250 -0.237 RESID 66 (H): 8.577 -0.284 ----- 2.276 -1.629 1.167 RESID 67 (A): -0.276 -0.060 -1.225 -0.341 0.452 -0.129 RESID 68 (L): 0.503 -0.275 -1.071 -0.785 -0.433 -0.038 RESID 69 (S): 0.432 -0.006 0.132 -1.931 -0.305 -0.288 RESID 70 (I): 0.009 -0.352 -0.329 0.224 -1.208 0.224 RESID 71 (K): 3.264 -0.005 0.074 -0.520 0.758 0.625 RESID 72 (K): -5.579 0.024 -0.098 0.408 2.906 -0.255 RESID 73 (A): -0.195 0.459 -0.372 0.618 -2.032 0.232 RESID 74 (Q): -1.315 0.034 0.957 0.785 0.712 0.395 RESID 75 (T): -1.280 -0.327 ----- 1.303 ----- 0.581 RESID 76 (P): ----- ----- 0.526 1.269 0.061 ----- RESID 77 (Q): -2.131 -0.002 0.022 -0.379 -0.663 0.101 RESID 78 (Q): -1.121 -0.190 -0.885 -0.836 1.851 -0.201 RESID 79 (W): 0.362 -0.336 -0.540 1.377 1.399 -0.202 RESID 80 (K): 0.148 0.096 ----- -5.682 ----- -0.477 RESID 82 (P): ----- ----- 1.159 -1.158 0.181 ----- RESID 83 (S): -0.447 -0.348 0.697 0.168 -1.144 -0.102 RESID 84 (Q): 1.660 -0.213 -1.281 -0.955 -0.091 0.164 RESID 85 (D): 1.722 -0.012 -1.668 -1.903 0.742 -0.306 RESID 86 (S): 1.098 0.015 -1.351 -1.438 0.377 0.210 RESID 87 (A): 3.446 -0.230 0.732 -0.319 0.812 0.252 RESID 88 (T): 1.722 -0.085 0.362 -0.863 -0.085 0.684 RESID 89 (L): 3.337 -0.221 0.205 -1.035 -0.300 0.528 RESID 90 (T): 2.652 0.109 ----- -2.052 0.826 0.253 RESID 91 (K): 5.139 -0.217 -0.209 0.014 0.203 0.568 RESID 92 (D): 3.877 0.232 -0.751 -2.633 0.858 -0.163 DATA CS_STAT_INFO N RMS: 3.252 ppm Count: 87 Average Difference: 0.103 +/- 3.269 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 90 Average Difference: 0.083 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 77 Average Difference: -0.026 +/- 1.253 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 89 Average Difference: 0.025 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 75 Average Difference: -0.304 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 87 Average Difference: -0.047 +/- 0.514 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 125.657 -5.195 RESID 2 (V): HA 4.508 4.508 4.647 -0.139 RESID 2 (V): C 174.797 174.797 174.025 0.772 RESID 2 (V): CA 61.285 61.285 61.272 0.013 RESID 2 (V): CB 33.821 33.821 34.995 -1.174 RESID 2 (V): H 8.729 8.729 8.477 0.252 RESID 3 (T): N 113.531 113.531 116.198 -2.667 RESID 3 (T): HA 4.794 4.794 4.857 -0.063 RESID 3 (T): C 175.419 175.419 174.853 0.566 RESID 3 (T): CA 59.466 59.466 60.043 -0.577 RESID 3 (T): H 7.740 7.740 8.278 -0.538 RESID 4 (K): N 121.981 121.981 121.748 0.233 RESID 4 (K): HA 3.437 3.437 3.589 -0.152 RESID 4 (K): C 177.186 177.186 177.899 -0.713 RESID 4 (K): CA 59.716 59.716 58.960 0.756 RESID 4 (K): CB 33.210 33.210 32.100 1.110 RESID 4 (K): H 9.168 9.168 8.945 0.223 RESID 5 (E): N 117.723 117.723 117.655 0.068 RESID 5 (E): HA 4.052 4.052 4.019 0.033 RESID 5 (E): C 179.351 179.351 178.644 0.707 RESID 5 (E): CA 60.508 60.508 59.623 0.885 RESID 5 (E): CB 28.394 28.394 29.336 -0.942 RESID 5 (E): H 8.835 8.835 8.642 0.193 RESID 6 (Q): N 122.133 122.133 118.019 4.114 RESID 6 (Q): HA 4.009 4.009 4.140 -0.131 RESID 6 (Q): C 178.109 178.109 178.045 0.064 RESID 6 (Q): CA 58.878 58.878 58.388 0.490 RESID 6 (Q): CB 28.873 28.873 28.130 0.743 RESID 6 (Q): H 7.867 7.867 7.790 0.077 RESID 7 (V): N 120.130 120.130 120.924 -0.794 RESID 7 (V): HA 3.137 3.137 3.599 -0.462 RESID 7 (V): C 177.807 177.807 178.000 -0.193 RESID 7 (V): CA 66.513 66.513 65.874 0.639 RESID 7 (V): CB 31.241 31.241 30.533 0.708 RESID 7 (V): H 7.447 7.447 7.316 0.131 RESID 8 (E): N 117.342 117.342 120.205 -2.863 RESID 8 (E): HA 3.570 3.570 3.893 -0.323 RESID 8 (E): C 174.166 174.166 178.764 -4.598 RESID 8 (E): CA 59.699 59.699 59.674 0.025 RESID 8 (E): CB 29.844 29.844 28.775 1.069 RESID 8 (E): H 8.529 8.529 8.330 0.199 RESID 9 (A): N 124.344 124.344 120.607 3.737 RESID 9 (A): HA 4.420 4.420 4.242 0.178 RESID 9 (A): C 177.996 177.996 179.632 -1.636 RESID 9 (A): CA 55.523 55.523 54.534 0.989 RESID 9 (A): H 8.301 8.301 7.595 0.706 RESID 10 (S): N 117.198 117.198 115.652 1.546 RESID 10 (S): HA 4.374 4.374 4.229 0.145 RESID 10 (S): C 175.219 175.219 176.622 -1.403 RESID 10 (S): CA 62.207 62.207 61.709 0.498 RESID 10 (S): H 8.303 8.303 7.735 0.568 RESID 11 (L): N 118.287 118.287 121.521 -3.234 RESID 11 (L): HA 3.814 3.814 4.088 -0.274 RESID 11 (L): C 179.247 179.247 178.951 0.296 RESID 11 (L): CA 58.209 58.209 57.788 0.421 RESID 11 (L): CB 42.528 42.528 41.694 0.834 RESID 11 (L): H 7.973 7.973 8.501 -0.528 RESID 12 (T): N 116.416 116.416 114.915 1.501 RESID 12 (T): HA 3.530 3.530 3.988 -0.458 RESID 12 (T): C 176.464 176.464 176.231 0.233 RESID 12 (T): CA 67.016 67.016 66.820 0.196 RESID 12 (T): CB 68.586 68.586 68.232 0.354 RESID 12 (T): H 8.440 8.440 7.823 0.617 RESID 13 (S): N 115.144 115.144 116.737 -1.593 RESID 13 (S): HA 4.105 4.105 4.423 -0.318 RESID 13 (S): C 176.285 176.285 175.619 0.666 RESID 13 (S): CA 61.032 61.032 61.072 -0.040 RESID 13 (S): CB 63.045 63.045 63.512 -0.467 RESID 13 (S): H 8.022 8.022 7.690 0.332 RESID 14 (K): N 116.028 116.028 120.238 -4.210 RESID 14 (K): HA 4.310 4.310 4.288 0.022 RESID 14 (K): C 178.041 178.041 177.427 0.614 RESID 14 (K): CA 57.842 57.842 58.372 -0.530 RESID 14 (K): CB 33.857 33.857 33.409 0.448 RESID 14 (K): H 7.466 7.466 7.925 -0.459 RESID 15 (L): N 114.405 114.405 116.265 -1.860 RESID 15 (L): HA 4.419 4.419 4.513 -0.094 RESID 15 (L): CA 53.924 53.924 53.155 0.769 RESID 15 (L): CB 42.360 42.360 42.726 -0.366 RESID 15 (L): H 7.842 7.842 7.859 -0.017 RESID 16 (K): N 116.513 116.513 117.098 -0.585 RESID 16 (K): HA 4.120 4.120 4.198 -0.078 RESID 16 (K): CA 56.297 56.297 56.444 -0.147 RESID 16 (K): H 7.421 7.421 7.456 -0.035 RESID 17 (P): C 177.159 177.159 175.319 1.840 RESID 17 (P): CA 62.895 62.895 63.635 -0.740 RESID 17 (P): CB 33.307 33.307 30.451 2.856 RESID 18 (I): N 116.671 116.671 120.852 -4.181 RESID 18 (I): HA 4.294 4.294 4.237 0.057 RESID 18 (I): C 175.085 175.085 176.300 -1.215 RESID 18 (I): CA 61.027 61.027 61.568 -0.541 RESID 18 (I): CB 39.016 39.016 38.468 0.548 RESID 18 (I): H 7.917 7.917 8.168 -0.251 RESID 19 (H): N 117.574 117.574 119.210 -1.636 RESID 19 (H): HA 4.442 4.442 4.747 -0.305 RESID 19 (H): C 171.727 171.727 172.902 -1.175 RESID 19 (H): CA 56.374 56.374 55.481 0.893 RESID 19 (H): CB 32.559 32.559 30.573 1.986 RESID 19 (H): H 6.968 6.968 7.870 -0.902 RESID 20 (L): N 128.803 128.803 126.927 1.876 RESID 20 (L): HA 4.806 4.806 4.962 -0.156 RESID 20 (L): C 173.636 173.636 175.794 -2.158 RESID 20 (L): CA 53.424 53.424 54.045 -0.621 RESID 20 (L): CB 45.564 45.564 43.986 1.578 RESID 20 (L): H 7.928 7.928 8.320 -0.392 RESID 21 (E): N 125.639 125.639 123.735 1.904 RESID 21 (E): HA 4.510 4.510 4.603 -0.093 RESID 21 (E): C 174.143 174.143 174.809 -0.666 RESID 21 (E): CA 55.709 55.709 55.242 0.467 RESID 21 (E): CB 33.593 33.593 31.772 1.821 RESID 21 (E): H 8.703 8.703 8.436 0.267 RESID 22 (V): N 126.675 126.675 122.132 4.543 RESID 22 (V): HA 4.617 4.617 4.778 -0.161 RESID 22 (V): C 173.843 173.843 175.329 -1.486 RESID 22 (V): CA 61.359 61.359 60.763 0.596 RESID 22 (V): CB 33.671 33.671 32.784 0.887 RESID 22 (V): H 8.936 8.936 8.734 0.202 RESID 23 (I): N 126.078 126.078 127.664 -1.586 RESID 23 (I): HA 4.473 4.473 4.358 0.115 RESID 23 (I): C 175.007 175.007 175.396 -0.389 RESID 23 (I): CA 59.446 59.446 59.226 0.220 RESID 23 (I): CB 41.237 41.237 36.111 5.126 RESID 23 (I): H 9.099 9.099 9.005 0.094 RESID 24 (D): N 127.026 127.026 129.437 -2.411 RESID 24 (D): HA 4.610 4.610 4.536 0.074 RESID 24 (D): C 176.888 176.888 176.271 0.617 RESID 24 (D): CA 53.864 53.864 55.125 -1.261 RESID 24 (D): CB 41.032 41.032 41.110 -0.078 RESID 24 (D): H 9.152 9.152 8.486 0.666 RESID 25 (I): N 123.148 123.148 127.276 -4.128 RESID 25 (I): HA 4.592 4.592 4.189 0.403 RESID 25 (I): C 175.765 175.765 176.575 -0.810 RESID 25 (I): CA 61.112 61.112 61.516 -0.404 RESID 25 (I): CB 36.913 36.913 37.725 -0.812 RESID 25 (I): H 7.915 7.915 8.220 -0.305 RESID 26 (S): N 119.373 119.373 113.927 5.446 RESID 26 (S): HA 4.520 4.520 4.690 -0.170 RESID 26 (S): C 175.488 175.488 174.734 0.754 RESID 26 (S): CA 58.030 58.030 58.592 -0.562 RESID 26 (S): CB 64.605 64.605 65.517 -0.912 RESID 26 (S): H 9.175 9.175 8.629 0.546 RESID 27 (G): N 111.902 111.902 110.941 0.961 RESID 27 (G): C 175.418 175.418 173.726 1.692 RESID 27 (G): CA 46.435 46.435 45.489 0.946 RESID 27 (G): H 8.417 8.417 7.749 0.668 RESID 28 (G): N 106.936 106.936 107.793 -0.857 RESID 28 (G): C 177.627 177.627 175.740 1.887 RESID 28 (G): CA 45.628 45.628 45.661 -0.033 RESID 28 (G): H 7.864 7.864 8.268 -0.404 RESID 29 (C): N 116.829 116.829 118.797 -1.968 RESID 29 (C): HA 4.363 4.363 4.950 -0.587 RESID 29 (C): CA 59.440 59.440 59.236 0.204 RESID 29 (C): CB 27.858 27.858 28.400 -0.542 RESID 29 (C): H 7.380 7.380 8.179 -0.799 RESID 30 (G): N 111.626 111.626 109.206 2.420 RESID 30 (G): C 173.383 173.383 174.109 -0.726 RESID 30 (G): CA 46.086 46.086 44.878 1.208 RESID 30 (G): H 8.965 8.965 8.264 0.701 RESID 31 (S): N 111.735 111.735 116.899 -5.164 RESID 31 (S): HA 4.639 4.639 3.971 0.668 RESID 31 (S): C 174.246 174.246 173.426 0.820 RESID 31 (S): CA 58.203 58.203 59.295 -1.092 RESID 31 (S): CB 64.459 64.459 62.401 2.058 RESID 31 (S): H 8.220 8.220 7.970 0.250 RESID 32 (S): N 116.259 116.259 119.447 -3.188 RESID 32 (S): HA 5.346 5.346 5.064 0.282 RESID 32 (S): C 176.363 176.363 172.452 3.911 RESID 32 (S): CA 57.400 57.400 56.965 0.435 RESID 32 (S): CB 62.866 62.866 65.135 -2.269 RESID 32 (S): H 7.253 7.253 8.369 -1.116 RESID 33 (F): N 118.533 118.533 123.316 -4.783 RESID 33 (F): HA 5.656 5.656 5.084 0.572 RESID 33 (F): C 174.163 174.163 175.059 -0.896 RESID 33 (F): CA 56.382 56.382 56.313 0.069 RESID 33 (F): CB 44.450 44.450 42.315 2.135 RESID 33 (F): H 7.995 7.995 9.292 -1.297 RESID 34 (E): N 122.301 122.301 122.677 -0.376 RESID 34 (E): HA 5.560 5.560 5.005 0.555 RESID 34 (E): C 175.902 175.902 175.577 0.325 RESID 34 (E): CA 54.376 54.376 55.312 -0.936 RESID 34 (E): CB 33.543 33.543 31.508 2.035 RESID 34 (E): H 9.436 9.436 8.678 0.758 RESID 35 (V): N 118.350 118.350 127.304 -8.954 RESID 35 (V): HA 5.369 5.369 4.465 0.904 RESID 35 (V): C 174.616 174.616 174.254 0.362 RESID 35 (V): CA 59.364 59.364 60.616 -1.252 RESID 35 (V): CB 36.178 36.178 34.485 1.693 RESID 35 (V): H 8.784 8.784 8.664 0.120 RESID 36 (E): N 123.537 123.537 128.836 -5.299 RESID 36 (E): HA 4.969 4.969 4.808 0.161 RESID 36 (E): C 174.745 174.745 175.666 -0.921 RESID 36 (E): CA 55.191 55.191 55.082 0.109 RESID 36 (E): CB 33.086 33.086 30.550 2.536 RESID 36 (E): H 8.859 8.859 8.883 -0.024 RESID 37 (V): N 120.272 120.272 120.048 0.224 RESID 37 (V): HA 4.612 4.612 5.632 -1.020 RESID 37 (V): C 172.679 172.679 175.028 -2.349 RESID 37 (V): CA 60.290 60.290 59.249 1.041 RESID 37 (V): CB 35.021 35.021 34.908 0.113 RESID 37 (V): H 8.497 8.497 8.903 -0.406 RESID 38 (V): N 127.971 127.971 122.503 5.468 RESID 38 (V): HA 5.257 5.257 5.245 0.012 RESID 38 (V): C 175.842 175.842 174.594 1.248 RESID 38 (V): CA 59.474 59.474 61.430 -1.956 RESID 38 (V): CB 33.115 33.115 33.079 0.036 RESID 38 (V): H 8.169 8.169 8.202 -0.033 RESID 39 (S): N 117.426 117.426 119.317 -1.891 RESID 39 (S): HA 4.821 4.821 4.776 0.045 RESID 39 (S): C 175.323 175.323 174.280 1.043 RESID 39 (S): CA 55.888 55.888 55.490 0.398 RESID 39 (S): CB 64.183 64.183 65.527 -1.344 RESID 39 (S): H 8.304 8.304 7.829 0.475 RESID 40 (E): N 131.571 131.571 124.203 7.368 RESID 40 (E): HA 4.119 4.119 4.016 0.103 RESID 40 (E): C 177.887 177.887 176.805 1.082 RESID 40 (E): CA 58.681 58.681 58.654 0.027 RESID 40 (E): CB 29.630 29.630 29.084 0.546 RESID 40 (E): H 9.911 9.911 9.022 0.889 RESID 41 (Q): N 117.534 117.534 117.688 -0.154 RESID 41 (Q): HA 3.984 3.984 4.212 -0.228 RESID 41 (Q): C 176.391 176.391 175.295 1.096 RESID 41 (Q): CA 57.443 57.443 56.874 0.569 RESID 41 (Q): CB 27.903 27.903 27.828 0.075 RESID 41 (Q): H 8.219 8.219 7.896 0.323 RESID 42 (F): N 113.224 113.224 115.976 -2.752 RESID 42 (F): HA 4.526 4.526 4.762 -0.236 RESID 42 (F): C 175.064 175.064 175.045 0.019 RESID 42 (F): CA 54.139 54.139 54.426 -0.287 RESID 42 (F): CB 37.636 37.636 39.296 -1.660 RESID 42 (F): H 6.894 6.894 7.823 -0.929 RESID 43 (E): N 121.136 121.136 121.984 -0.848 RESID 43 (E): HA 3.967 3.967 4.460 -0.493 RESID 43 (E): CA 58.361 58.361 56.041 2.320 RESID 43 (E): CB 29.234 29.234 29.439 -0.205 RESID 43 (E): H 7.469 7.469 7.514 -0.045 RESID 44 (G): N 114.819 114.819 116.945 -2.126 RESID 44 (G): C 174.101 174.101 174.148 -0.047 RESID 44 (G): CA 45.625 45.625 45.974 -0.349 RESID 44 (G): H 9.014 9.014 8.880 0.134 RESID 45 (K): N 118.678 118.678 120.168 -1.490 RESID 45 (K): HA 4.689 4.689 4.607 0.082 RESID 45 (K): C 177.858 177.858 175.361 2.497 RESID 45 (K): CA 53.561 53.561 54.280 -0.719 RESID 45 (K): CB 33.441 33.441 34.601 -1.160 RESID 45 (K): H 7.932 7.932 7.541 0.391 RESID 46 (R): N 125.430 125.430 121.731 3.699 RESID 46 (R): HA 4.293 4.293 4.404 -0.111 RESID 46 (R): CA 55.779 55.779 55.682 0.097 RESID 46 (R): H 9.288 9.288 8.670 0.618 RESID 47 (L): N 124.205 124.205 125.725 -1.520 RESID 47 (L): HA 3.702 3.702 3.698 0.004 RESID 47 (L): C 178.476 178.476 178.526 -0.050 RESID 47 (L): CA 60.689 60.689 58.383 2.306 RESID 47 (L): H 8.320 8.320 8.925 -0.605 RESID 48 (L): N 115.874 115.874 117.915 -2.041 RESID 48 (L): HA 3.772 3.772 4.119 -0.347 RESID 48 (L): C 179.985 179.985 179.465 0.520 RESID 48 (L): CA 58.623 58.623 57.900 0.723 RESID 48 (L): H 8.587 8.587 8.126 0.461 RESID 49 (E): N 118.216 118.216 118.936 -0.720 RESID 49 (E): HA 4.108 4.108 4.025 0.083 RESID 49 (E): C 177.944 177.944 179.533 -1.589 RESID 49 (E): CA 58.418 58.418 59.142 -0.724 RESID 49 (E): H 6.964 6.964 7.822 -0.858 RESID 50 (R): N 119.674 119.674 119.810 -0.136 RESID 50 (R): HA 3.917 3.917 4.279 -0.362 RESID 50 (R): CA 59.074 59.074 59.654 -0.580 RESID 50 (R): CB 29.011 29.011 30.078 -1.067 RESID 50 (R): H 7.991 7.991 8.348 -0.357 RESID 51 (H): N 117.056 117.056 118.059 -1.003 RESID 51 (H): HA 3.996 3.996 4.391 -0.395 RESID 51 (H): C 176.638 176.638 177.834 -1.196 RESID 51 (H): H 8.294 8.294 8.172 0.122 RESID 52 (R): N 120.626 120.626 119.403 1.223 RESID 52 (R): HA 4.218 4.218 4.129 0.089 RESID 52 (R): C 179.014 179.014 177.666 1.348 RESID 52 (R): CA 59.992 59.992 58.982 1.010 RESID 52 (R): CB 29.559 29.559 30.246 -0.687 RESID 52 (R): H 8.001 8.001 8.384 -0.383 RESID 53 (M): N 119.087 119.087 118.193 0.894 RESID 53 (M): HA 4.006 4.006 4.461 -0.455 RESID 53 (M): C 179.286 179.286 178.064 1.222 RESID 53 (M): CA 59.404 59.404 56.879 2.525 RESID 53 (M): CB 34.976 34.976 32.986 1.990 RESID 53 (M): H 8.162 8.162 7.556 0.606 RESID 54 (V): N 120.886 120.886 120.178 0.708 RESID 54 (V): HA 3.425 3.425 3.777 -0.352 RESID 54 (V): C 176.296 176.296 177.812 -1.516 RESID 54 (V): CA 66.833 66.833 66.047 0.786 RESID 54 (V): CB 31.444 31.444 31.936 -0.492 RESID 54 (V): H 7.790 7.790 8.326 -0.536 RESID 55 (N): N 116.881 116.881 117.538 -0.657 RESID 55 (N): HA 4.013 4.013 4.488 -0.475 RESID 55 (N): C 178.422 178.422 176.759 1.663 RESID 55 (N): CA 57.129 57.129 55.367 1.762 RESID 55 (N): CB 38.867 38.867 38.364 0.504 RESID 55 (N): H 8.032 8.032 8.651 -0.619 RESID 56 (A): N 121.164 121.164 122.796 -1.632 RESID 56 (A): HA 4.083 4.083 4.119 -0.036 RESID 56 (A): C 180.700 180.700 178.857 1.843 RESID 56 (A): CA 54.600 54.600 54.634 -0.034 RESID 56 (A): CB 18.262 18.262 18.275 -0.013 RESID 56 (A): H 8.578 8.578 7.728 0.850 RESID 57 (A): N 121.156 121.156 118.841 2.315 RESID 57 (A): HA 4.032 4.032 4.451 -0.419 RESID 57 (A): C 177.240 177.240 177.186 0.054 RESID 57 (A): CA 54.087 54.087 53.867 0.220 RESID 57 (A): CB 18.462 18.462 19.350 -0.888 RESID 57 (A): H 7.609 7.609 7.613 -0.004 RESID 58 (L): N 116.065 116.065 116.421 -0.356 RESID 58 (L): HA 4.895 4.895 4.966 -0.071 RESID 58 (L): C 176.446 176.446 177.508 -1.062 RESID 58 (L): CA 52.521 52.521 55.012 -2.491 RESID 58 (L): CB 42.753 42.753 42.500 0.253 RESID 58 (L): H 6.995 6.995 7.132 -0.137 RESID 59 (E): N 120.288 120.288 122.144 -1.856 RESID 59 (E): HA 3.774 3.774 3.991 -0.217 RESID 59 (E): CA 60.736 60.736 60.411 0.325 RESID 59 (E): CB 30.007 30.007 29.622 0.385 RESID 59 (E): H 7.034 7.034 8.284 -1.250 RESID 60 (E): N 116.322 116.322 118.107 -1.785 RESID 60 (E): HA 4.030 4.030 4.088 -0.058 RESID 60 (E): C 179.270 179.270 177.943 1.327 RESID 60 (E): CA 58.693 58.693 58.872 -0.179 RESID 60 (E): CB 29.316 29.316 28.265 1.051 RESID 60 (E): H 8.622 8.622 8.668 -0.046 RESID 61 (E): N 121.506 121.506 119.392 2.114 RESID 61 (E): HA 3.890 3.890 4.072 -0.182 RESID 61 (E): C 179.010 179.010 178.050 0.960 RESID 61 (E): CA 60.962 60.962 59.155 1.807 RESID 61 (E): CB 28.475 28.475 29.189 -0.713 RESID 61 (E): H 8.946 8.946 7.952 0.994 RESID 62 (M): N 116.213 116.213 117.831 -1.618 RESID 62 (M): HA 4.312 4.312 4.180 0.132 RESID 62 (M): CA 56.302 56.302 58.462 -2.160 RESID 62 (M): CB 30.553 30.553 32.826 -2.273 RESID 62 (M): H 8.693 8.693 7.954 0.739 RESID 63 (K): N 116.969 116.969 116.093 0.876 RESID 63 (K): HA 4.085 4.085 4.130 -0.045 RESID 63 (K): C 177.541 177.541 177.588 -0.047 RESID 63 (K): CA 58.728 58.728 57.852 0.875 RESID 63 (K): CB 32.525 32.525 32.494 0.031 RESID 63 (K): H 7.470 7.470 7.568 -0.098 RESID 64 (E): N 115.556 115.556 118.332 -2.776 RESID 64 (E): HA 4.465 4.465 4.314 0.151 RESID 64 (E): C 175.679 175.679 176.653 -0.974 RESID 64 (E): CA 55.603 55.603 56.511 -0.908 RESID 64 (E): CB 32.270 32.270 31.367 0.903 RESID 64 (E): H 7.773 7.773 7.750 0.023 RESID 65 (I): N 120.461 120.461 114.106 6.355 RESID 65 (I): HA 4.079 4.079 4.244 -0.165 RESID 65 (I): CA 61.708 61.708 59.434 2.274 RESID 65 (I): CB 40.082 40.082 39.860 0.222 RESID 65 (I): H 7.502 7.502 7.642 -0.140 RESID 66 (H): N 125.683 125.683 116.766 8.917 RESID 66 (H): HA 4.545 4.545 4.734 -0.189 RESID 66 (H): CA 57.683 57.683 56.154 1.529 RESID 66 (H): CB 30.277 30.277 31.852 -1.575 RESID 66 (H): H 9.196 9.196 8.000 1.196 RESID 67 (A): N 120.229 120.229 121.571 -1.342 RESID 67 (A): HA 4.424 4.424 4.552 -0.128 RESID 67 (A): C 173.834 173.834 175.282 -1.448 RESID 67 (A): CA 52.149 52.149 52.323 -0.174 RESID 67 (A): CB 21.441 21.441 21.308 0.133 RESID 67 (A): H 7.493 7.493 7.763 -0.270 RESID 68 (L): N 124.546 124.546 124.566 -0.020 RESID 68 (L): HA 4.994 4.994 5.436 -0.442 RESID 68 (L): C 175.157 175.157 176.100 -0.943 RESID 68 (L): CA 53.191 53.191 54.060 -0.869 RESID 68 (L): CB 44.768 44.768 45.156 -0.388 RESID 68 (L): H 8.557 8.557 8.678 -0.121 RESID 69 (S): N 122.077 122.077 121.732 0.345 RESID 69 (S): HA 4.677 4.677 4.715 -0.038 RESID 69 (S): C 173.548 173.548 173.412 0.136 RESID 69 (S): CA 55.803 55.803 57.654 -1.851 RESID 69 (S): CB 63.549 63.549 64.145 -0.596 RESID 69 (S): H 8.854 8.854 9.181 -0.327 RESID 70 (I): N 129.143 129.143 128.894 0.249 RESID 70 (I): HA 4.106 4.106 4.374 -0.268 RESID 70 (I): C 175.059 175.059 175.606 -0.547 RESID 70 (I): CA 60.633 60.633 60.562 0.071 RESID 70 (I): CB 36.427 36.427 37.699 -1.272 RESID 70 (I): H 8.922 8.922 8.827 0.095 RESID 71 (K): N 130.019 130.019 127.166 2.853 RESID 71 (K): HA 4.072 4.072 4.126 -0.054 RESID 71 (K): C 177.201 177.201 177.112 0.089 RESID 71 (K): CA 57.938 57.938 58.086 -0.148 RESID 71 (K): CB 33.426 33.426 32.730 0.696 RESID 71 (K): H 8.676 8.676 8.767 -0.091 RESID 72 (K): N 113.659 113.659 119.511 -5.852 RESID 72 (K): HA 4.475 4.475 4.529 -0.054 RESID 72 (K): C 174.013 174.013 174.116 -0.103 RESID 72 (K): CA 55.964 55.964 55.770 0.194 RESID 72 (K): CB 37.694 37.694 35.470 2.224 RESID 72 (K): H 7.195 7.195 7.511 -0.316 RESID 73 (A): N 129.019 129.019 128.699 0.320 RESID 73 (A): HA 5.202 5.202 4.581 0.621 RESID 73 (A): C 175.410 175.410 175.288 0.122 RESID 73 (A): CA 50.948 50.948 50.635 0.313 RESID 73 (A): CB 17.688 17.688 19.878 -2.191 RESID 73 (A): H 8.847 8.847 8.731 0.116 RESID 74 (Q): N 120.993 120.993 122.385 -1.392 RESID 74 (Q): HA 4.846 4.846 4.771 0.075 RESID 74 (Q): C 175.603 175.603 174.300 1.303 RESID 74 (Q): CA 54.773 54.773 54.398 0.375 RESID 74 (Q): CB 34.955 34.955 34.549 0.406 RESID 74 (Q): H 8.398 8.398 7.970 0.428 RESID 75 (T): N 111.917 111.917 112.304 -0.387 RESID 75 (T): HA 4.866 4.866 4.844 0.022 RESID 75 (T): CA 59.600 59.600 58.222 1.378 RESID 75 (T): H 8.920 8.920 8.716 0.204 RESID 76 (P): C 177.659 177.659 177.075 0.584 RESID 76 (P): CA 66.443 66.443 65.257 1.186 RESID 76 (P): CB 31.876 31.876 31.768 0.108 RESID 77 (Q): N 114.329 114.329 116.510 -2.181 RESID 77 (Q): HA 4.066 4.066 4.245 -0.179 RESID 77 (Q): C 177.630 177.630 177.389 0.241 RESID 77 (Q): CA 58.652 58.652 57.786 0.866 RESID 77 (Q): CB 28.238 28.238 28.220 0.018 RESID 77 (Q): H 8.481 8.481 8.388 0.093 RESID 78 (Q): N 116.831 116.831 117.056 -0.225 RESID 78 (Q): HA 4.093 4.093 4.369 -0.276 RESID 78 (Q): C 176.403 176.403 176.847 -0.444 RESID 78 (Q): CA 57.293 57.293 57.345 -0.052 RESID 78 (Q): CB 30.974 30.974 29.330 1.644 RESID 78 (Q): H 7.503 7.503 7.946 -0.443 RESID 79 (W): N 120.561 120.561 120.121 0.440 RESID 79 (W): HA 4.387 4.387 4.478 -0.091 RESID 79 (W): C 175.429 175.429 177.317 -1.888 RESID 79 (W): CA 58.561 58.561 59.732 -1.171 RESID 79 (W): CB 30.914 30.914 29.492 1.422 RESID 79 (W): H 7.668 7.668 8.208 -0.540 RESID 80 (K): N 120.883 120.883 118.331 2.552 RESID 80 (K): HA 4.200 4.200 4.216 -0.016 RESID 80 (K): CA 53.038 53.038 57.555 -4.517 RESID 80 (K): H 7.768 7.768 8.163 -0.395 RESID 82 (P): C 176.919 176.919 176.030 0.889 RESID 82 (P): CA 62.940 62.940 64.048 -1.108 RESID 82 (P): CB 32.026 32.026 31.032 0.994 RESID 83 (S): N 115.592 115.592 118.103 -2.511 RESID 83 (S): HA 4.315 4.315 4.421 -0.106 RESID 83 (S): C 174.665 174.665 173.961 0.704 RESID 83 (S): CA 58.162 58.162 58.641 -0.479 RESID 83 (S): CB 63.831 63.831 63.566 0.265 RESID 83 (S): H 8.264 8.264 8.140 0.124 RESID 84 (Q): N 122.131 122.131 118.962 3.169 RESID 84 (Q): HA 4.289 4.289 3.903 0.386 RESID 84 (Q): C 175.598 175.598 175.971 -0.373 RESID 84 (Q): CA 55.851 55.851 57.417 -1.566 RESID 84 (Q): CB 29.619 29.619 28.409 1.210 RESID 84 (Q): H 8.430 8.430 7.704 0.726 RESID 85 (D): N 121.550 121.550 117.733 3.817 RESID 85 (D): HA 4.534 4.534 4.615 -0.081 RESID 85 (D): C 176.431 176.431 178.679 -2.248 RESID 85 (D): CA 54.424 54.424 54.623 -0.199 RESID 85 (D): CB 41.270 41.270 40.757 0.513 RESID 85 (D): H 8.307 8.307 8.226 0.081 RESID 86 (S): N 116.617 116.617 116.359 0.258 RESID 86 (S): HA 4.316 4.316 4.141 0.175 RESID 86 (S): C 174.590 174.590 175.305 -0.715 RESID 86 (S): CA 58.797 58.797 61.493 -2.696 RESID 86 (S): CB 63.667 63.667 63.009 0.658 RESID 86 (S): H 8.231 8.231 8.208 0.023 RESID 87 (A): N 125.663 125.663 119.457 6.206 RESID 87 (A): HA 4.290 4.290 4.347 -0.057 RESID 87 (A): C 178.018 178.018 177.133 0.885 RESID 87 (A): CA 52.952 52.952 52.786 0.166 RESID 87 (A): CB 19.117 19.117 18.049 1.068 RESID 87 (A): H 8.312 8.312 8.118 0.194 RESID 88 (T): N 112.987 112.987 111.872 1.115 RESID 88 (T): HA 4.221 4.221 4.498 -0.277 RESID 88 (T): C 174.488 174.488 174.117 0.371 RESID 88 (T): CA 62.115 62.115 62.863 -0.748 RESID 88 (T): CB 69.626 69.626 69.745 -0.119 RESID 88 (T): H 7.997 7.997 7.643 0.354 RESID 89 (L): N 124.655 124.655 120.151 4.504 RESID 89 (L): HA 4.356 4.356 4.578 -0.222 RESID 89 (L): C 177.367 177.367 176.260 1.107 RESID 89 (L): CA 55.263 55.263 56.925 -1.662 RESID 89 (L): CB 42.492 42.492 44.203 -1.711 RESID 89 (L): H 8.119 8.119 7.715 0.404 RESID 90 (T): N 115.527 115.527 115.717 -0.190 RESID 90 (T): HA 4.261 4.261 4.355 -0.094 RESID 90 (T): CA 61.707 61.707 63.416 -1.709 RESID 90 (T): CB 69.825 69.825 69.218 0.607 RESID 90 (T): H 8.086 8.086 8.333 -0.247 RESID 91 (K): N 123.923 123.923 118.323 5.600 RESID 91 (K): HA 4.293 4.293 4.044 0.249 RESID 91 (K): C 175.949 175.949 175.429 0.520 RESID 91 (K): CA 56.164 56.164 57.155 -0.991 RESID 91 (K): CB 33.259 33.259 30.058 3.201 RESID 91 (K): H 8.272 8.272 8.380 -0.108 RESID 92 (D): N 122.237 122.237 114.776 7.461 RESID 92 (D): HA 4.510 4.510 4.244 0.266 RESID 92 (D): C 174.733 174.733 175.688 -0.955 RESID 92 (D): CA 54.535 54.535 55.046 -0.511 RESID 92 (D): CB 41.111 41.111 40.121 0.990 RESID 92 (D): H 8.340 8.340 8.840 -0.500 N HA C CA CB H RESID 3 (T): -2.667 -0.063 0.566 -0.577 ----- -0.538 RESID 4 (K): 0.233 -0.152 -0.713 0.756 1.110 0.223 RESID 5 (E): 0.068 0.033 0.707 0.885 -0.942 0.193 RESID 6 (Q): 4.114 -0.131 0.064 0.490 0.743 0.077 RESID 7 (V): -0.794 -0.462 -0.193 0.639 0.708 0.131 RESID 8 (E): -2.863 -0.323 -4.598 0.025 1.069 0.199 RESID 9 (A): 3.737 0.178 -1.636 0.989 ----- 0.706 RESID 10 (S): 1.546 0.145 -1.403 0.498 ----- 0.568 RESID 11 (L): -3.234 -0.274 0.296 0.421 0.834 -0.528 RESID 12 (T): 1.501 -0.458 0.233 0.196 0.354 0.617 RESID 13 (S): -1.593 -0.318 0.666 -0.040 -0.467 0.332 RESID 14 (K): -4.210 0.022 0.614 -0.530 0.448 -0.459 RESID 15 (L): -1.860 -0.094 ----- 0.769 -0.366 -0.017 RESID 16 (K): -0.585 -0.078 ----- -0.147 ----- -0.035 RESID 17 (P): ----- ----- 1.840 -0.740 2.856 ----- RESID 18 (I): -4.181 0.057 -1.215 -0.541 0.548 -0.251 RESID 19 (H): -1.636 -0.305 -1.175 0.893 1.986 -0.902 RESID 20 (L): 1.876 -0.156 -2.158 -0.621 1.578 -0.392 RESID 21 (E): 1.904 -0.093 -0.666 0.467 1.821 0.267 RESID 22 (V): 4.543 -0.161 -1.486 0.596 0.887 0.202 RESID 23 (I): -1.586 0.115 -0.389 0.220 5.126 0.094 RESID 24 (D): -2.411 0.074 0.617 -1.261 -0.078 0.666 RESID 25 (I): -4.128 0.403 -0.810 -0.404 -0.812 -0.305 RESID 26 (S): 5.446 -0.170 0.754 -0.562 -0.912 0.546 RESID 27 (G): 0.961 ----- 1.692 0.946 ----- 0.668 RESID 28 (G): -0.857 ----- 1.887 -0.033 ----- -0.404 RESID 29 (C): -1.968 -0.587 ----- 0.204 -0.542 -0.799 RESID 30 (G): 2.420 ----- -0.726 1.208 ----- 0.701 RESID 31 (S): -5.164 0.668 0.820 -1.092 2.058 0.250 RESID 32 (S): -3.188 0.282 3.911 0.435 -2.269 -1.116 RESID 33 (F): -4.783 0.572 -0.896 0.069 2.135 -1.297 RESID 34 (E): -0.376 0.555 0.325 -0.936 2.035 0.758 RESID 35 (V): -8.954 0.904 0.362 -1.252 1.693 0.120 RESID 36 (E): -5.299 0.161 -0.921 0.109 2.536 -0.024 RESID 37 (V): 0.224 -1.020 -2.349 1.041 0.113 -0.406 RESID 38 (V): 5.468 0.012 1.248 -1.956 0.036 -0.033 RESID 39 (S): -1.891 0.045 1.043 0.398 -1.344 0.475 RESID 40 (E): 7.368 0.103 1.082 0.027 0.546 0.889 RESID 41 (Q): -0.154 -0.228 1.096 0.569 0.075 0.323 RESID 42 (F): -2.752 -0.236 0.019 -0.287 -1.660 -0.929 RESID 43 (E): -0.848 -0.493 ----- 2.320 -0.205 -0.045 RESID 44 (G): -2.126 ----- -0.047 -0.349 ----- 0.134 RESID 45 (K): -1.490 0.082 2.497 -0.719 -1.160 0.391 RESID 46 (R): 3.699 -0.111 ----- 0.097 ----- 0.618 RESID 47 (L): -1.520 0.004 -0.050 2.306 ----- -0.605 RESID 48 (L): -2.041 -0.347 0.520 0.723 ----- 0.461 RESID 49 (E): -0.720 0.083 -1.589 -0.724 ----- -0.858 RESID 50 (R): -0.136 -0.362 ----- -0.580 -1.067 -0.357 RESID 51 (H): -1.003 -0.395 -1.196 ----- ----- 0.122 RESID 52 (R): 1.223 0.089 1.348 1.010 -0.687 -0.383 RESID 53 (M): 0.894 -0.455 1.222 2.525 1.990 0.606 RESID 54 (V): 0.708 -0.352 -1.516 0.786 -0.492 -0.536 RESID 55 (N): -0.657 -0.475 1.663 1.762 0.504 -0.619 RESID 56 (A): -1.632 -0.036 1.843 -0.034 -0.013 0.850 RESID 57 (A): 2.315 -0.419 0.054 0.220 -0.888 -0.004 RESID 58 (L): -0.356 -0.071 -1.062 -2.491 0.253 -0.137 RESID 59 (E): -1.856 -0.217 ----- 0.325 0.385 -1.250 RESID 60 (E): -1.785 -0.058 1.327 -0.179 1.051 -0.046 RESID 61 (E): 2.114 -0.182 0.960 1.807 -0.713 0.994 RESID 62 (M): -1.618 0.132 ----- -2.160 -2.273 0.739 RESID 63 (K): 0.876 -0.045 -0.047 0.875 0.031 -0.098 RESID 64 (E): -2.776 0.151 -0.974 -0.908 0.903 0.023 RESID 65 (I): 6.355 -0.165 ----- 2.274 0.222 -0.140 RESID 66 (H): 8.917 -0.189 ----- 1.529 -1.575 1.196 RESID 67 (A): -1.342 -0.128 -1.448 -0.174 0.133 -0.270 RESID 68 (L): -0.020 -0.442 -0.943 -0.869 -0.388 -0.121 RESID 69 (S): 0.345 -0.038 0.136 -1.851 -0.596 -0.327 RESID 70 (I): 0.249 -0.268 -0.547 0.071 -1.272 0.095 RESID 71 (K): 2.853 -0.054 0.089 -0.148 0.696 -0.091 RESID 72 (K): -5.852 -0.054 -0.103 0.194 2.224 -0.316 RESID 73 (A): 0.320 0.621 0.122 0.313 -2.191 0.116 RESID 74 (Q): -1.392 0.075 1.303 0.375 0.406 0.428 RESID 75 (T): -0.387 0.022 ----- 1.378 ----- 0.204 RESID 76 (P): ----- ----- 0.584 1.186 0.108 ----- RESID 77 (Q): -2.181 -0.179 0.241 0.866 0.018 0.093 RESID 78 (Q): -0.225 -0.276 -0.444 -0.052 1.644 -0.443 RESID 79 (W): 0.440 -0.091 -1.888 -1.171 1.422 -0.540 RESID 80 (K): 2.552 -0.016 ----- -4.517 ----- -0.395 RESID 82 (P): ----- ----- 0.889 -1.108 0.994 ----- RESID 83 (S): -2.511 -0.106 0.704 -0.479 0.265 0.124 RESID 84 (Q): 3.169 0.386 -0.373 -1.566 1.210 0.726 RESID 85 (D): 3.817 -0.081 -2.248 -0.199 0.513 0.081 RESID 86 (S): 0.258 0.175 -0.715 -2.696 0.658 0.023 RESID 87 (A): 6.206 -0.057 0.885 0.166 1.068 0.194 RESID 88 (T): 1.115 -0.277 0.371 -0.748 -0.119 0.354 RESID 89 (L): 4.504 -0.222 1.107 -1.662 -1.711 0.404 RESID 90 (T): -0.190 -0.094 ----- -1.709 0.607 -0.247 RESID 91 (K): 5.600 0.249 0.520 -0.991 3.201 -0.108 RESID 92 (D): 7.461 0.266 -0.955 -0.511 0.990 -0.500 DATA CS_STAT_INFO N RMS: 3.234 ppm Count: 87 Average Difference: -0.005 +/- 3.252 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 90 Average Difference: 0.067 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.279 ppm Count: 77 Average Difference: -0.020 +/- 1.287 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 89 Average Difference: 0.040 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.372 ppm Count: 75 Average Difference: -0.358 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 87 Average Difference: -0.016 +/- 0.513 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 120.545 -0.083 RESID 2 (V): HA 4.508 4.508 4.566 -0.058 RESID 2 (V): C 174.797 174.797 174.127 0.670 RESID 2 (V): CA 61.285 61.285 61.513 -0.228 RESID 2 (V): CB 33.821 33.821 35.313 -1.492 RESID 2 (V): H 8.729 8.729 8.376 0.353 RESID 3 (T): N 113.531 113.531 121.181 -7.650 RESID 3 (T): HA 4.794 4.794 4.759 0.035 RESID 3 (T): C 175.419 175.419 174.393 1.026 RESID 3 (T): CA 59.466 59.466 60.725 -1.259 RESID 3 (T): H 7.740 7.740 8.170 -0.430 RESID 4 (K): N 121.981 121.981 124.652 -2.671 RESID 4 (K): HA 3.437 3.437 3.685 -0.248 RESID 4 (K): C 177.186 177.186 177.863 -0.677 RESID 4 (K): CA 59.716 59.716 59.211 0.505 RESID 4 (K): CB 33.210 33.210 31.934 1.276 RESID 4 (K): H 9.168 9.168 8.983 0.185 RESID 5 (E): N 117.723 117.723 116.932 0.791 RESID 5 (E): HA 4.052 4.052 4.041 0.011 RESID 5 (E): C 179.351 179.351 178.446 0.905 RESID 5 (E): CA 60.508 60.508 59.431 1.077 RESID 5 (E): CB 28.394 28.394 29.288 -0.894 RESID 5 (E): H 8.835 8.835 8.814 0.021 RESID 6 (Q): N 122.133 122.133 118.184 3.949 RESID 6 (Q): HA 4.009 4.009 4.192 -0.183 RESID 6 (Q): C 178.109 178.109 177.872 0.237 RESID 6 (Q): CA 58.878 58.878 58.340 0.538 RESID 6 (Q): CB 28.873 28.873 28.192 0.681 RESID 6 (Q): H 7.867 7.867 7.627 0.240 RESID 7 (V): N 120.130 120.130 121.597 -1.467 RESID 7 (V): HA 3.137 3.137 3.601 -0.464 RESID 7 (V): C 177.807 177.807 178.044 -0.237 RESID 7 (V): CA 66.513 66.513 66.118 0.396 RESID 7 (V): CB 31.241 31.241 30.474 0.767 RESID 7 (V): H 7.447 7.447 7.440 0.007 RESID 8 (E): N 117.342 117.342 120.082 -2.740 RESID 8 (E): HA 3.570 3.570 3.885 -0.315 RESID 8 (E): C 174.166 174.166 178.695 -4.529 RESID 8 (E): CA 59.699 59.699 59.848 -0.149 RESID 8 (E): CB 29.844 29.844 28.869 0.975 RESID 8 (E): H 8.529 8.529 8.419 0.110 RESID 9 (A): N 124.344 124.344 120.542 3.802 RESID 9 (A): HA 4.420 4.420 4.208 0.212 RESID 9 (A): C 177.996 177.996 179.990 -1.994 RESID 9 (A): CA 55.523 55.523 54.802 0.721 RESID 9 (A): H 8.301 8.301 7.585 0.716 RESID 10 (S): N 117.198 117.198 116.190 1.008 RESID 10 (S): HA 4.374 4.374 4.292 0.082 RESID 10 (S): C 175.219 175.219 176.489 -1.270 RESID 10 (S): CA 62.207 62.207 62.678 -0.471 RESID 10 (S): H 8.303 8.303 7.814 0.489 RESID 11 (L): N 118.287 118.287 121.466 -3.179 RESID 11 (L): HA 3.814 3.814 4.072 -0.258 RESID 11 (L): C 179.247 179.247 178.853 0.394 RESID 11 (L): CA 58.209 58.209 57.617 0.591 RESID 11 (L): CB 42.528 42.528 40.934 1.595 RESID 11 (L): H 7.973 7.973 8.550 -0.577 RESID 12 (T): N 116.416 116.416 114.745 1.671 RESID 12 (T): HA 3.530 3.530 3.964 -0.434 RESID 12 (T): C 176.464 176.464 176.042 0.422 RESID 12 (T): CA 67.016 67.016 66.269 0.747 RESID 12 (T): CB 68.586 68.586 68.456 0.130 RESID 12 (T): H 8.440 8.440 7.797 0.643 RESID 13 (S): N 115.144 115.144 117.154 -2.010 RESID 13 (S): HA 4.105 4.105 4.399 -0.294 RESID 13 (S): C 176.285 176.285 175.224 1.061 RESID 13 (S): CA 61.032 61.032 61.125 -0.093 RESID 13 (S): CB 63.045 63.045 63.546 -0.501 RESID 13 (S): H 8.022 8.022 7.572 0.450 RESID 14 (K): N 116.028 116.028 119.746 -3.718 RESID 14 (K): HA 4.310 4.310 4.270 0.040 RESID 14 (K): C 178.041 178.041 177.810 0.231 RESID 14 (K): CA 57.842 57.842 58.589 -0.747 RESID 14 (K): CB 33.857 33.857 33.039 0.818 RESID 14 (K): H 7.466 7.466 7.893 -0.427 RESID 15 (L): N 114.405 114.405 116.352 -1.947 RESID 15 (L): HA 4.419 4.419 4.469 -0.050 RESID 15 (L): CA 53.924 53.924 53.170 0.753 RESID 15 (L): CB 42.360 42.360 43.657 -1.297 RESID 15 (L): H 7.842 7.842 7.981 -0.139 RESID 16 (K): N 116.513 116.513 117.173 -0.660 RESID 16 (K): HA 4.120 4.120 4.226 -0.106 RESID 16 (K): CA 56.297 56.297 56.560 -0.264 RESID 16 (K): H 7.421 7.421 7.449 -0.028 RESID 17 (P): C 177.159 177.159 175.419 1.740 RESID 17 (P): CA 62.895 62.895 63.128 -0.233 RESID 17 (P): CB 33.307 33.307 30.455 2.852 RESID 18 (I): N 116.671 116.671 121.018 -4.347 RESID 18 (I): HA 4.294 4.294 4.015 0.279 RESID 18 (I): C 175.085 175.085 176.683 -1.598 RESID 18 (I): CA 61.027 61.027 62.237 -1.210 RESID 18 (I): CB 39.016 39.016 37.899 1.117 RESID 18 (I): H 7.917 7.917 7.801 0.116 RESID 19 (H): N 117.574 117.574 118.665 -1.091 RESID 19 (H): HA 4.442 4.442 4.699 -0.257 RESID 19 (H): C 171.727 171.727 173.100 -1.373 RESID 19 (H): CA 56.374 56.374 55.200 1.174 RESID 19 (H): CB 32.559 32.559 31.180 1.379 RESID 19 (H): H 6.968 6.968 7.843 -0.875 RESID 20 (L): N 128.803 128.803 128.233 0.570 RESID 20 (L): HA 4.806 4.806 5.227 -0.421 RESID 20 (L): C 173.636 173.636 175.341 -1.705 RESID 20 (L): CA 53.424 53.424 54.079 -0.655 RESID 20 (L): CB 45.564 45.564 44.072 1.492 RESID 20 (L): H 7.928 7.928 8.367 -0.439 RESID 21 (E): N 125.639 125.639 126.429 -0.790 RESID 21 (E): HA 4.510 4.510 4.594 -0.084 RESID 21 (E): C 174.143 174.143 174.956 -0.813 RESID 21 (E): CA 55.709 55.709 55.022 0.687 RESID 21 (E): CB 33.593 33.593 31.577 2.016 RESID 21 (E): H 8.703 8.703 8.336 0.367 RESID 22 (V): N 126.675 126.675 119.042 7.633 RESID 22 (V): HA 4.617 4.617 5.049 -0.432 RESID 22 (V): C 173.843 173.843 174.460 -0.617 RESID 22 (V): CA 61.359 61.359 59.941 1.419 RESID 22 (V): CB 33.671 33.671 33.815 -0.144 RESID 22 (V): H 8.936 8.936 8.449 0.487 RESID 23 (I): N 126.078 126.078 125.247 0.831 RESID 23 (I): HA 4.473 4.473 4.491 -0.018 RESID 23 (I): C 175.007 175.007 174.750 0.257 RESID 23 (I): CA 59.446 59.446 58.977 0.469 RESID 23 (I): CB 41.237 41.237 37.827 3.410 RESID 23 (I): H 9.099 9.099 8.159 0.940 RESID 24 (D): N 127.026 127.026 128.729 -1.703 RESID 24 (D): HA 4.610 4.610 4.778 -0.168 RESID 24 (D): C 176.888 176.888 176.220 0.668 RESID 24 (D): CA 53.864 53.864 55.361 -1.497 RESID 24 (D): CB 41.032 41.032 40.938 0.094 RESID 24 (D): H 9.152 9.152 8.963 0.189 RESID 25 (I): N 123.148 123.148 127.013 -3.865 RESID 25 (I): HA 4.592 4.592 4.278 0.314 RESID 25 (I): C 175.765 175.765 176.038 -0.273 RESID 25 (I): CA 61.112 61.112 61.369 -0.257 RESID 25 (I): CB 36.913 36.913 38.067 -1.154 RESID 25 (I): H 7.915 7.915 8.124 -0.209 RESID 26 (S): N 119.373 119.373 115.242 4.131 RESID 26 (S): HA 4.520 4.520 4.604 -0.084 RESID 26 (S): C 175.488 175.488 174.591 0.897 RESID 26 (S): CA 58.030 58.030 58.229 -0.199 RESID 26 (S): CB 64.605 64.605 65.461 -0.856 RESID 26 (S): H 9.175 9.175 8.037 1.138 RESID 27 (G): N 111.902 111.902 109.850 2.052 RESID 27 (G): C 175.418 175.418 173.512 1.906 RESID 27 (G): CA 46.435 46.435 45.340 1.095 RESID 27 (G): H 8.417 8.417 7.857 0.560 RESID 28 (G): N 106.936 106.936 107.351 -0.415 RESID 28 (G): C 177.627 177.627 174.785 2.842 RESID 28 (G): CA 45.628 45.628 45.861 -0.233 RESID 28 (G): H 7.864 7.864 8.312 -0.448 RESID 29 (C): N 116.829 116.829 119.061 -2.232 RESID 29 (C): HA 4.363 4.363 5.011 -0.648 RESID 29 (C): CA 59.440 59.440 59.207 0.233 RESID 29 (C): CB 27.858 27.858 28.167 -0.309 RESID 29 (C): H 7.380 7.380 7.945 -0.565 RESID 30 (G): N 111.626 111.626 108.031 3.595 RESID 30 (G): C 173.383 173.383 173.978 -0.595 RESID 30 (G): CA 46.086 46.086 44.862 1.224 RESID 30 (G): H 8.965 8.965 8.032 0.933 RESID 31 (S): N 111.735 111.735 116.498 -4.763 RESID 31 (S): HA 4.639 4.639 3.887 0.752 RESID 31 (S): C 174.246 174.246 173.827 0.419 RESID 31 (S): CA 58.203 58.203 59.611 -1.408 RESID 31 (S): CB 64.459 64.459 62.972 1.487 RESID 31 (S): H 8.220 8.220 7.922 0.298 RESID 32 (S): N 116.259 116.259 122.011 -5.752 RESID 32 (S): HA 5.346 5.346 4.560 0.786 RESID 32 (S): C 176.363 176.363 172.397 3.966 RESID 32 (S): CA 57.400 57.400 57.537 -0.137 RESID 32 (S): CB 62.866 62.866 64.806 -1.940 RESID 32 (S): H 7.253 7.253 8.233 -0.980 RESID 33 (F): N 118.533 118.533 123.141 -4.608 RESID 33 (F): HA 5.656 5.656 5.190 0.466 RESID 33 (F): C 174.163 174.163 175.093 -0.930 RESID 33 (F): CA 56.382 56.382 56.120 0.262 RESID 33 (F): CB 44.450 44.450 42.398 2.052 RESID 33 (F): H 7.995 7.995 8.871 -0.876 RESID 34 (E): N 122.301 122.301 123.073 -0.772 RESID 34 (E): HA 5.560 5.560 5.006 0.554 RESID 34 (E): C 175.902 175.902 175.523 0.379 RESID 34 (E): CA 54.376 54.376 55.560 -1.184 RESID 34 (E): CB 33.543 33.543 31.533 2.010 RESID 34 (E): H 9.436 9.436 8.623 0.813 RESID 35 (V): N 118.350 118.350 126.714 -8.364 RESID 35 (V): HA 5.369 5.369 4.942 0.427 RESID 35 (V): C 174.616 174.616 174.215 0.401 RESID 35 (V): CA 59.364 59.364 59.435 -0.071 RESID 35 (V): CB 36.178 36.178 35.645 0.533 RESID 35 (V): H 8.784 8.784 8.837 -0.053 RESID 36 (E): N 123.537 123.537 128.501 -4.964 RESID 36 (E): HA 4.969 4.969 4.687 0.282 RESID 36 (E): C 174.745 174.745 175.164 -0.419 RESID 36 (E): CA 55.191 55.191 55.191 -0.000 RESID 36 (E): CB 33.086 33.086 31.247 1.839 RESID 36 (E): H 8.859 8.859 8.527 0.332 RESID 37 (V): N 120.272 120.272 125.901 -5.629 RESID 37 (V): HA 4.612 4.612 5.062 -0.450 RESID 37 (V): C 172.679 172.679 174.890 -2.211 RESID 37 (V): CA 60.290 60.290 60.263 0.027 RESID 37 (V): CB 35.021 35.021 33.901 1.120 RESID 37 (V): H 8.497 8.497 9.208 -0.711 RESID 38 (V): N 127.971 127.971 128.275 -0.304 RESID 38 (V): HA 5.257 5.257 5.198 0.059 RESID 38 (V): C 175.842 175.842 174.681 1.161 RESID 38 (V): CA 59.474 59.474 61.045 -1.571 RESID 38 (V): CB 33.115 33.115 32.322 0.793 RESID 38 (V): H 8.169 8.169 8.640 -0.471 RESID 39 (S): N 117.426 117.426 119.649 -2.223 RESID 39 (S): HA 4.821 4.821 4.724 0.097 RESID 39 (S): C 175.323 175.323 174.413 0.910 RESID 39 (S): CA 55.888 55.888 55.527 0.361 RESID 39 (S): CB 64.183 64.183 65.441 -1.258 RESID 39 (S): H 8.304 8.304 7.780 0.524 RESID 40 (E): N 131.571 131.571 123.470 8.101 RESID 40 (E): HA 4.119 4.119 3.925 0.194 RESID 40 (E): C 177.887 177.887 177.261 0.626 RESID 40 (E): CA 58.681 58.681 59.126 -0.445 RESID 40 (E): CB 29.630 29.630 29.067 0.563 RESID 40 (E): H 9.911 9.911 9.001 0.910 RESID 41 (Q): N 117.534 117.534 117.371 0.163 RESID 41 (Q): HA 3.984 3.984 4.182 -0.198 RESID 41 (Q): C 176.391 176.391 175.601 0.790 RESID 41 (Q): CA 57.443 57.443 57.039 0.404 RESID 41 (Q): CB 27.903 27.903 27.881 0.022 RESID 41 (Q): H 8.219 8.219 7.860 0.359 RESID 42 (F): N 113.224 113.224 116.158 -2.934 RESID 42 (F): HA 4.526 4.526 4.718 -0.192 RESID 42 (F): C 175.064 175.064 174.852 0.212 RESID 42 (F): CA 54.139 54.139 54.392 -0.253 RESID 42 (F): CB 37.636 37.636 38.995 -1.359 RESID 42 (F): H 6.894 6.894 7.892 -0.998 RESID 43 (E): N 121.136 121.136 122.267 -1.131 RESID 43 (E): HA 3.967 3.967 4.322 -0.355 RESID 43 (E): CA 58.361 58.361 56.225 2.135 RESID 43 (E): CB 29.234 29.234 28.790 0.444 RESID 43 (E): H 7.469 7.469 7.468 0.001 RESID 44 (G): N 114.819 114.819 115.704 -0.885 RESID 44 (G): C 174.101 174.101 174.551 -0.450 RESID 44 (G): CA 45.625 45.625 46.036 -0.411 RESID 44 (G): H 9.014 9.014 8.637 0.377 RESID 45 (K): N 118.678 118.678 119.254 -0.576 RESID 45 (K): HA 4.689 4.689 4.527 0.162 RESID 45 (K): C 177.858 177.858 176.129 1.729 RESID 45 (K): CA 53.561 53.561 54.796 -1.235 RESID 45 (K): CB 33.441 33.441 34.187 -0.746 RESID 45 (K): H 7.932 7.932 7.352 0.580 RESID 46 (R): N 125.430 125.430 121.257 4.173 RESID 46 (R): HA 4.293 4.293 4.518 -0.225 RESID 46 (R): CA 55.779 55.779 54.551 1.228 RESID 46 (R): H 9.288 9.288 8.606 0.682 RESID 47 (L): N 124.205 124.205 125.188 -0.983 RESID 47 (L): HA 3.702 3.702 3.529 0.173 RESID 47 (L): C 178.476 178.476 178.907 -0.431 RESID 47 (L): CA 60.689 60.689 58.500 2.189 RESID 47 (L): H 8.320 8.320 8.958 -0.638 RESID 48 (L): N 115.874 115.874 118.843 -2.969 RESID 48 (L): HA 3.772 3.772 4.082 -0.310 RESID 48 (L): C 179.985 179.985 178.685 1.300 RESID 48 (L): CA 58.623 58.623 57.986 0.637 RESID 48 (L): H 8.587 8.587 8.048 0.539 RESID 49 (E): N 118.216 118.216 118.345 -0.129 RESID 49 (E): HA 4.108 4.108 3.970 0.138 RESID 49 (E): C 177.944 177.944 179.493 -1.549 RESID 49 (E): CA 58.418 58.418 59.282 -0.864 RESID 49 (E): H 6.964 6.964 7.932 -0.968 RESID 50 (R): N 119.674 119.674 119.599 0.075 RESID 50 (R): HA 3.917 3.917 4.249 -0.332 RESID 50 (R): CA 59.074 59.074 59.558 -0.484 RESID 50 (R): CB 29.011 29.011 30.025 -1.014 RESID 50 (R): H 7.991 7.991 8.343 -0.352 RESID 51 (H): N 117.056 117.056 117.890 -0.834 RESID 51 (H): HA 3.996 3.996 4.388 -0.392 RESID 51 (H): C 176.638 176.638 177.807 -1.169 RESID 51 (H): H 8.294 8.294 8.042 0.252 RESID 52 (R): N 120.626 120.626 119.506 1.120 RESID 52 (R): HA 4.218 4.218 4.128 0.090 RESID 52 (R): C 179.014 179.014 177.394 1.620 RESID 52 (R): CA 59.992 59.992 58.849 1.143 RESID 52 (R): CB 29.559 29.559 30.323 -0.763 RESID 52 (R): H 8.001 8.001 8.402 -0.401 RESID 53 (M): N 119.087 119.087 117.830 1.257 RESID 53 (M): HA 4.006 4.006 4.478 -0.472 RESID 53 (M): C 179.286 179.286 177.757 1.529 RESID 53 (M): CA 59.404 59.404 56.918 2.486 RESID 53 (M): CB 34.976 34.976 33.019 1.957 RESID 53 (M): H 8.162 8.162 7.534 0.628 RESID 54 (V): N 120.886 120.886 120.413 0.473 RESID 54 (V): HA 3.425 3.425 3.684 -0.259 RESID 54 (V): C 176.296 176.296 177.701 -1.405 RESID 54 (V): CA 66.833 66.833 66.461 0.372 RESID 54 (V): CB 31.444 31.444 32.294 -0.850 RESID 54 (V): H 7.790 7.790 8.253 -0.463 RESID 55 (N): N 116.881 116.881 118.415 -1.534 RESID 55 (N): HA 4.013 4.013 4.596 -0.583 RESID 55 (N): C 178.422 178.422 177.016 1.406 RESID 55 (N): CA 57.129 57.129 55.334 1.795 RESID 55 (N): CB 38.867 38.867 38.436 0.431 RESID 55 (N): H 8.032 8.032 8.497 -0.465 RESID 56 (A): N 121.164 121.164 122.561 -1.397 RESID 56 (A): HA 4.083 4.083 4.141 -0.058 RESID 56 (A): C 180.700 180.700 178.449 2.251 RESID 56 (A): CA 54.600 54.600 54.632 -0.032 RESID 56 (A): CB 18.262 18.262 18.091 0.171 RESID 56 (A): H 8.578 8.578 7.731 0.847 RESID 57 (A): N 121.156 121.156 117.785 3.371 RESID 57 (A): HA 4.032 4.032 4.336 -0.304 RESID 57 (A): C 177.240 177.240 177.603 -0.363 RESID 57 (A): CA 54.087 54.087 53.342 0.745 RESID 57 (A): CB 18.462 18.462 19.487 -1.025 RESID 57 (A): H 7.609 7.609 7.521 0.088 RESID 58 (L): N 116.065 116.065 117.303 -1.238 RESID 58 (L): HA 4.895 4.895 4.479 0.416 RESID 58 (L): C 176.446 176.446 177.467 -1.021 RESID 58 (L): CA 52.521 52.521 55.002 -2.481 RESID 58 (L): CB 42.753 42.753 42.203 0.550 RESID 58 (L): H 6.995 6.995 7.748 -0.753 RESID 59 (E): N 120.288 120.288 121.850 -1.562 RESID 59 (E): HA 3.774 3.774 3.967 -0.193 RESID 59 (E): CA 60.736 60.736 60.045 0.690 RESID 59 (E): CB 30.007 30.007 29.451 0.556 RESID 59 (E): H 7.034 7.034 8.264 -1.230 RESID 60 (E): N 116.322 116.322 118.048 -1.726 RESID 60 (E): HA 4.030 4.030 4.038 -0.008 RESID 60 (E): C 179.270 179.270 178.634 0.636 RESID 60 (E): CA 58.693 58.693 59.099 -0.406 RESID 60 (E): CB 29.316 29.316 29.125 0.192 RESID 60 (E): H 8.622 8.622 8.605 0.017 RESID 61 (E): N 121.506 121.506 118.848 2.658 RESID 61 (E): HA 3.890 3.890 4.103 -0.213 RESID 61 (E): C 179.010 179.010 178.375 0.635 RESID 61 (E): CA 60.962 60.962 58.825 2.137 RESID 61 (E): CB 28.475 28.475 29.177 -0.702 RESID 61 (E): H 8.946 8.946 8.045 0.901 RESID 62 (M): N 116.213 116.213 119.256 -3.043 RESID 62 (M): HA 4.312 4.312 4.082 0.230 RESID 62 (M): CA 56.302 56.302 59.093 -2.791 RESID 62 (M): CB 30.553 30.553 32.598 -2.045 RESID 62 (M): H 8.693 8.693 8.210 0.483 RESID 63 (K): N 116.969 116.969 116.075 0.894 RESID 63 (K): HA 4.085 4.085 4.122 -0.037 RESID 63 (K): C 177.541 177.541 177.923 -0.382 RESID 63 (K): CA 58.728 58.728 58.129 0.599 RESID 63 (K): CB 32.525 32.525 32.278 0.247 RESID 63 (K): H 7.470 7.470 7.578 -0.108 RESID 64 (E): N 115.556 115.556 118.732 -3.176 RESID 64 (E): HA 4.465 4.465 4.315 0.150 RESID 64 (E): C 175.679 175.679 176.312 -0.633 RESID 64 (E): CA 55.603 55.603 56.483 -0.880 RESID 64 (E): CB 32.270 32.270 31.029 1.242 RESID 64 (E): H 7.773 7.773 7.740 0.033 RESID 65 (I): N 120.461 120.461 114.135 6.326 RESID 65 (I): HA 4.079 4.079 4.208 -0.129 RESID 65 (I): CA 61.708 61.708 59.610 2.098 RESID 65 (I): CB 40.082 40.082 40.322 -0.240 RESID 65 (I): H 7.502 7.502 7.700 -0.198 RESID 66 (H): N 125.683 125.683 117.008 8.675 RESID 66 (H): HA 4.545 4.545 4.800 -0.255 RESID 66 (H): CA 57.683 57.683 55.933 1.750 RESID 66 (H): CB 30.277 30.277 31.835 -1.558 RESID 66 (H): H 9.196 9.196 7.956 1.240 RESID 67 (A): N 120.229 120.229 122.354 -2.125 RESID 67 (A): HA 4.424 4.424 4.539 -0.115 RESID 67 (A): C 173.834 173.834 175.083 -1.249 RESID 67 (A): CA 52.149 52.149 52.117 0.031 RESID 67 (A): CB 21.441 21.441 20.714 0.727 RESID 67 (A): H 7.493 7.493 7.973 -0.480 RESID 68 (L): N 124.546 124.546 122.935 1.611 RESID 68 (L): HA 4.994 4.994 5.118 -0.124 RESID 68 (L): C 175.157 175.157 175.809 -0.652 RESID 68 (L): CA 53.191 53.191 53.971 -0.780 RESID 68 (L): CB 44.768 44.768 42.699 2.070 RESID 68 (L): H 8.557 8.557 8.520 0.037 RESID 69 (S): N 122.077 122.077 121.288 0.789 RESID 69 (S): HA 4.677 4.677 4.617 0.060 RESID 69 (S): C 173.548 173.548 173.616 -0.068 RESID 69 (S): CA 55.803 55.803 57.549 -1.746 RESID 69 (S): CB 63.549 63.549 63.160 0.389 RESID 69 (S): H 8.854 8.854 9.211 -0.357 RESID 70 (I): N 129.143 129.143 128.450 0.693 RESID 70 (I): HA 4.106 4.106 4.497 -0.391 RESID 70 (I): C 175.059 175.059 175.474 -0.415 RESID 70 (I): CA 60.633 60.633 60.741 -0.108 RESID 70 (I): CB 36.427 36.427 37.784 -1.357 RESID 70 (I): H 8.922 8.922 8.125 0.797 RESID 71 (K): N 130.019 130.019 127.232 2.787 RESID 71 (K): HA 4.072 4.072 4.200 -0.128 RESID 71 (K): C 177.201 177.201 177.234 -0.033 RESID 71 (K): CA 57.938 57.938 57.187 0.751 RESID 71 (K): CB 33.426 33.426 32.500 0.926 RESID 71 (K): H 8.676 8.676 8.462 0.214 RESID 72 (K): N 113.659 113.659 119.647 -5.988 RESID 72 (K): HA 4.475 4.475 4.546 -0.071 RESID 72 (K): C 174.013 174.013 174.085 -0.072 RESID 72 (K): CA 55.964 55.964 55.484 0.480 RESID 72 (K): CB 37.694 37.694 34.911 2.783 RESID 72 (K): H 7.195 7.195 7.499 -0.304 RESID 73 (A): N 129.019 129.019 128.766 0.253 RESID 73 (A): HA 5.202 5.202 4.951 0.251 RESID 73 (A): C 175.410 175.410 175.491 -0.081 RESID 73 (A): CA 50.948 50.948 50.437 0.511 RESID 73 (A): CB 17.688 17.688 19.593 -1.905 RESID 73 (A): H 8.847 8.847 8.807 0.040 RESID 74 (Q): N 120.993 120.993 122.570 -1.577 RESID 74 (Q): HA 4.846 4.846 4.759 0.087 RESID 74 (Q): C 175.603 175.603 174.416 1.187 RESID 74 (Q): CA 54.773 54.773 54.349 0.423 RESID 74 (Q): CB 34.955 34.955 34.329 0.626 RESID 74 (Q): H 8.398 8.398 8.373 0.025 RESID 75 (T): N 111.917 111.917 111.882 0.035 RESID 75 (T): HA 4.866 4.866 4.901 -0.035 RESID 75 (T): CA 59.600 59.600 57.782 1.817 RESID 75 (T): H 8.920 8.920 8.698 0.222 RESID 76 (P): C 177.659 177.659 177.739 -0.080 RESID 76 (P): CA 66.443 66.443 65.229 1.214 RESID 76 (P): CB 31.876 31.876 31.698 0.178 RESID 77 (Q): N 114.329 114.329 117.517 -3.188 RESID 77 (Q): HA 4.066 4.066 4.178 -0.112 RESID 77 (Q): C 177.630 177.630 177.157 0.473 RESID 77 (Q): CA 58.652 58.652 58.717 -0.064 RESID 77 (Q): CB 28.238 28.238 27.826 0.412 RESID 77 (Q): H 8.481 8.481 8.507 -0.026 RESID 78 (Q): N 116.831 116.831 117.625 -0.794 RESID 78 (Q): HA 4.093 4.093 4.337 -0.244 RESID 78 (Q): C 176.403 176.403 177.495 -1.092 RESID 78 (Q): CA 57.293 57.293 57.209 0.084 RESID 78 (Q): CB 30.974 30.974 29.130 1.844 RESID 78 (Q): H 7.503 7.503 7.842 -0.339 RESID 79 (W): N 120.561 120.561 120.456 0.105 RESID 79 (W): HA 4.387 4.387 4.391 -0.004 RESID 79 (W): C 175.429 175.429 175.692 -0.263 RESID 79 (W): CA 58.561 58.561 59.019 -0.458 RESID 79 (W): CB 30.914 30.914 30.225 0.689 RESID 79 (W): H 7.668 7.668 8.273 -0.605 RESID 80 (K): N 120.883 120.883 118.374 2.509 RESID 80 (K): HA 4.200 4.200 4.207 -0.007 RESID 80 (K): CA 53.038 53.038 56.731 -3.693 RESID 80 (K): H 7.768 7.768 7.539 0.229 RESID 82 (P): C 176.919 176.919 176.057 0.862 RESID 82 (P): CA 62.940 62.940 62.512 0.428 RESID 82 (P): CB 32.026 32.026 32.006 0.020 RESID 83 (S): N 115.592 115.592 119.335 -3.743 RESID 83 (S): HA 4.315 4.315 4.423 -0.108 RESID 83 (S): C 174.665 174.665 175.396 -0.731 RESID 83 (S): CA 58.162 58.162 58.961 -0.799 RESID 83 (S): CB 63.831 63.831 63.488 0.343 RESID 83 (S): H 8.264 8.264 8.495 -0.231 RESID 84 (Q): N 122.131 122.131 122.139 -0.008 RESID 84 (Q): HA 4.289 4.289 4.400 -0.111 RESID 84 (Q): C 175.598 175.598 177.401 -1.803 RESID 84 (Q): CA 55.851 55.851 57.952 -2.101 RESID 84 (Q): CB 29.619 29.619 29.804 -0.185 RESID 84 (Q): H 8.430 8.430 8.050 0.380 RESID 85 (D): N 121.550 121.550 118.593 2.957 RESID 85 (D): HA 4.534 4.534 4.653 -0.119 RESID 85 (D): C 176.431 176.431 176.959 -0.528 RESID 85 (D): CA 54.424 54.424 55.714 -1.290 RESID 85 (D): CB 41.270 41.270 40.859 0.411 RESID 85 (D): H 8.307 8.307 7.776 0.531 RESID 86 (S): N 116.617 116.617 115.287 1.330 RESID 86 (S): HA 4.316 4.316 4.480 -0.164 RESID 86 (S): C 174.590 174.590 175.659 -1.069 RESID 86 (S): CA 58.797 58.797 59.874 -1.077 RESID 86 (S): CB 63.667 63.667 63.870 -0.203 RESID 86 (S): H 8.231 8.231 8.013 0.218 RESID 87 (A): N 125.663 125.663 123.875 1.788 RESID 87 (A): HA 4.290 4.290 4.638 -0.348 RESID 87 (A): C 178.018 178.018 178.239 -0.221 RESID 87 (A): CA 52.952 52.952 53.117 -0.165 RESID 87 (A): CB 19.117 19.117 18.363 0.754 RESID 87 (A): H 8.312 8.312 7.445 0.867 RESID 88 (T): N 112.987 112.987 115.162 -2.175 RESID 88 (T): HA 4.221 4.221 4.057 0.164 RESID 88 (T): C 174.488 174.488 174.903 -0.415 RESID 88 (T): CA 62.115 62.115 65.644 -3.529 RESID 88 (T): CB 69.626 69.626 68.680 0.946 RESID 88 (T): H 7.997 7.997 8.124 -0.127 RESID 89 (L): N 124.655 124.655 117.633 7.022 RESID 89 (L): HA 4.356 4.356 4.656 -0.300 RESID 89 (L): C 177.367 177.367 177.719 -0.352 RESID 89 (L): CA 55.263 55.263 55.322 -0.059 RESID 89 (L): CB 42.492 42.492 42.548 -0.056 RESID 89 (L): H 8.119 8.119 7.501 0.618 RESID 90 (T): N 115.527 115.527 114.768 0.759 RESID 90 (T): HA 4.261 4.261 4.172 0.089 RESID 90 (T): CA 61.707 61.707 65.182 -3.475 RESID 90 (T): CB 69.825 69.825 69.072 0.753 RESID 90 (T): H 8.086 8.086 7.937 0.149 RESID 91 (K): N 123.923 123.923 118.826 5.097 RESID 91 (K): HA 4.293 4.293 4.506 -0.213 RESID 91 (K): C 175.949 175.949 176.567 -0.618 RESID 91 (K): CA 56.164 56.164 55.656 0.508 RESID 91 (K): CB 33.259 33.259 33.693 -0.434 RESID 91 (K): H 8.272 8.272 7.778 0.494 RESID 92 (D): N 122.237 122.237 117.318 4.919 RESID 92 (D): HA 4.510 4.510 4.425 0.085 RESID 92 (D): C 174.733 174.733 175.281 -0.548 RESID 92 (D): CA 54.535 54.535 56.451 -1.916 RESID 92 (D): CB 41.111 41.111 40.400 0.711 RESID 92 (D): H 8.340 8.340 8.465 -0.125 N HA C CA CB H RESID 3 (T): -7.650 0.035 1.026 -1.259 ----- -0.430 RESID 4 (K): -2.671 -0.248 -0.677 0.505 1.276 0.185 RESID 5 (E): 0.791 0.011 0.905 1.077 -0.894 0.021 RESID 6 (Q): 3.949 -0.183 0.237 0.538 0.681 0.240 RESID 7 (V): -1.467 -0.464 -0.237 0.396 0.767 0.007 RESID 8 (E): -2.740 -0.315 -4.529 -0.149 0.975 0.110 RESID 9 (A): 3.802 0.212 -1.994 0.721 ----- 0.716 RESID 10 (S): 1.008 0.082 -1.270 -0.471 ----- 0.489 RESID 11 (L): -3.179 -0.258 0.394 0.591 1.595 -0.577 RESID 12 (T): 1.671 -0.434 0.422 0.747 0.130 0.643 RESID 13 (S): -2.010 -0.294 1.061 -0.093 -0.501 0.450 RESID 14 (K): -3.718 0.040 0.231 -0.747 0.818 -0.427 RESID 15 (L): -1.947 -0.050 ----- 0.753 -1.297 -0.139 RESID 16 (K): -0.660 -0.106 ----- -0.264 ----- -0.028 RESID 17 (P): ----- ----- 1.740 -0.233 2.852 ----- RESID 18 (I): -4.347 0.279 -1.598 -1.210 1.117 0.116 RESID 19 (H): -1.091 -0.257 -1.373 1.174 1.379 -0.875 RESID 20 (L): 0.570 -0.421 -1.705 -0.655 1.492 -0.439 RESID 21 (E): -0.790 -0.084 -0.813 0.687 2.016 0.367 RESID 22 (V): 7.633 -0.432 -0.617 1.419 -0.144 0.487 RESID 23 (I): 0.831 -0.018 0.257 0.469 3.410 0.940 RESID 24 (D): -1.703 -0.168 0.668 -1.497 0.094 0.189 RESID 25 (I): -3.865 0.314 -0.273 -0.257 -1.154 -0.209 RESID 26 (S): 4.131 -0.084 0.897 -0.199 -0.856 1.138 RESID 27 (G): 2.052 ----- 1.906 1.095 ----- 0.560 RESID 28 (G): -0.415 ----- 2.842 -0.233 ----- -0.448 RESID 29 (C): -2.232 -0.648 ----- 0.233 -0.309 -0.565 RESID 30 (G): 3.595 ----- -0.595 1.224 ----- 0.933 RESID 31 (S): -4.763 0.752 0.419 -1.408 1.487 0.298 RESID 32 (S): -5.752 0.786 3.966 -0.137 -1.940 -0.980 RESID 33 (F): -4.608 0.466 -0.930 0.262 2.052 -0.876 RESID 34 (E): -0.772 0.554 0.379 -1.184 2.010 0.813 RESID 35 (V): -8.364 0.427 0.401 -0.071 0.533 -0.053 RESID 36 (E): -4.964 0.282 -0.419 -0.000 1.839 0.332 RESID 37 (V): -5.629 -0.450 -2.211 0.027 1.120 -0.711 RESID 38 (V): -0.304 0.059 1.161 -1.571 0.793 -0.471 RESID 39 (S): -2.223 0.097 0.910 0.361 -1.258 0.524 RESID 40 (E): 8.101 0.194 0.626 -0.445 0.563 0.910 RESID 41 (Q): 0.163 -0.198 0.790 0.404 0.022 0.359 RESID 42 (F): -2.934 -0.192 0.212 -0.253 -1.359 -0.998 RESID 43 (E): -1.131 -0.355 ----- 2.135 0.444 0.001 RESID 44 (G): -0.885 ----- -0.450 -0.411 ----- 0.377 RESID 45 (K): -0.576 0.162 1.729 -1.235 -0.746 0.580 RESID 46 (R): 4.173 -0.225 ----- 1.228 ----- 0.682 RESID 47 (L): -0.983 0.173 -0.431 2.189 ----- -0.638 RESID 48 (L): -2.969 -0.310 1.300 0.637 ----- 0.539 RESID 49 (E): -0.129 0.138 -1.549 -0.864 ----- -0.968 RESID 50 (R): 0.075 -0.332 ----- -0.484 -1.014 -0.352 RESID 51 (H): -0.834 -0.392 -1.169 ----- ----- 0.252 RESID 52 (R): 1.120 0.090 1.620 1.143 -0.763 -0.401 RESID 53 (M): 1.257 -0.472 1.529 2.486 1.957 0.628 RESID 54 (V): 0.473 -0.259 -1.405 0.372 -0.850 -0.463 RESID 55 (N): -1.534 -0.583 1.406 1.795 0.431 -0.465 RESID 56 (A): -1.397 -0.058 2.251 -0.032 0.171 0.847 RESID 57 (A): 3.371 -0.304 -0.363 0.745 -1.025 0.088 RESID 58 (L): -1.238 0.416 -1.021 -2.481 0.550 -0.753 RESID 59 (E): -1.562 -0.193 ----- 0.690 0.556 -1.230 RESID 60 (E): -1.726 -0.008 0.636 -0.406 0.192 0.017 RESID 61 (E): 2.658 -0.213 0.635 2.137 -0.702 0.901 RESID 62 (M): -3.043 0.230 ----- -2.791 -2.045 0.483 RESID 63 (K): 0.894 -0.037 -0.382 0.599 0.247 -0.108 RESID 64 (E): -3.176 0.150 -0.633 -0.880 1.242 0.033 RESID 65 (I): 6.326 -0.129 ----- 2.098 -0.240 -0.198 RESID 66 (H): 8.675 -0.255 ----- 1.750 -1.558 1.240 RESID 67 (A): -2.125 -0.115 -1.249 0.031 0.727 -0.480 RESID 68 (L): 1.611 -0.124 -0.652 -0.780 2.070 0.037 RESID 69 (S): 0.789 0.060 -0.068 -1.746 0.389 -0.357 RESID 70 (I): 0.693 -0.391 -0.415 -0.108 -1.357 0.797 RESID 71 (K): 2.787 -0.128 -0.033 0.751 0.926 0.214 RESID 72 (K): -5.988 -0.071 -0.072 0.480 2.783 -0.304 RESID 73 (A): 0.253 0.251 -0.081 0.511 -1.905 0.040 RESID 74 (Q): -1.577 0.087 1.187 0.423 0.626 0.025 RESID 75 (T): 0.035 -0.035 ----- 1.817 ----- 0.222 RESID 76 (P): ----- ----- -0.080 1.214 0.178 ----- RESID 77 (Q): -3.188 -0.112 0.473 -0.064 0.412 -0.026 RESID 78 (Q): -0.794 -0.244 -1.092 0.084 1.844 -0.339 RESID 79 (W): 0.105 -0.004 -0.263 -0.458 0.689 -0.605 RESID 80 (K): 2.509 -0.007 ----- -3.693 ----- 0.229 RESID 82 (P): ----- ----- 0.862 0.428 0.020 ----- RESID 83 (S): -3.743 -0.108 -0.731 -0.799 0.343 -0.231 RESID 84 (Q): -0.008 -0.111 -1.803 -2.101 -0.185 0.380 RESID 85 (D): 2.957 -0.119 -0.528 -1.290 0.411 0.531 RESID 86 (S): 1.330 -0.164 -1.069 -1.077 -0.203 0.218 RESID 87 (A): 1.788 -0.348 -0.221 -0.165 0.754 0.867 RESID 88 (T): -2.175 0.164 -0.415 -3.529 0.946 -0.127 RESID 89 (L): 7.022 -0.300 -0.352 -0.059 -0.056 0.618 RESID 90 (T): 0.759 0.089 ----- -3.475 0.753 0.149 RESID 91 (K): 5.097 -0.213 -0.618 0.508 -0.434 0.494 RESID 92 (D): 4.919 0.085 -0.548 -1.916 0.711 -0.125 DATA CS_STAT_INFO N RMS: 3.330 ppm Count: 87 Average Difference: 0.249 +/- 3.340 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 90 Average Difference: 0.058 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 77 Average Difference: 0.015 +/- 1.247 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 89 Average Difference: 0.050 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 75 Average Difference: -0.335 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 87 Average Difference: -0.072 +/- 0.545 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 123.290 -2.828 RESID 2 (V): HA 4.508 4.508 4.598 -0.090 RESID 2 (V): C 174.797 174.797 173.858 0.939 RESID 2 (V): CA 61.285 61.285 61.280 0.005 RESID 2 (V): CB 33.821 33.821 34.330 -0.508 RESID 2 (V): H 8.729 8.729 8.263 0.466 RESID 3 (T): N 113.531 113.531 115.894 -2.363 RESID 3 (T): HA 4.794 4.794 4.845 -0.051 RESID 3 (T): C 175.419 175.419 174.735 0.684 RESID 3 (T): CA 59.466 59.466 59.995 -0.529 RESID 3 (T): H 7.740 7.740 8.091 -0.351 RESID 4 (K): N 121.981 121.981 122.107 -0.126 RESID 4 (K): HA 3.437 3.437 3.590 -0.153 RESID 4 (K): C 177.186 177.186 178.084 -0.898 RESID 4 (K): CA 59.716 59.716 59.535 0.181 RESID 4 (K): CB 33.210 33.210 32.355 0.855 RESID 4 (K): H 9.168 9.168 8.954 0.214 RESID 5 (E): N 117.723 117.723 117.251 0.472 RESID 5 (E): HA 4.052 4.052 3.999 0.053 RESID 5 (E): C 179.351 179.351 178.580 0.771 RESID 5 (E): CA 60.508 60.508 59.560 0.948 RESID 5 (E): CB 28.394 28.394 29.420 -1.026 RESID 5 (E): H 8.835 8.835 8.669 0.166 RESID 6 (Q): N 122.133 122.133 118.433 3.700 RESID 6 (Q): HA 4.009 4.009 4.160 -0.151 RESID 6 (Q): C 178.109 178.109 178.054 0.055 RESID 6 (Q): CA 58.878 58.878 58.309 0.569 RESID 6 (Q): CB 28.873 28.873 28.088 0.784 RESID 6 (Q): H 7.867 7.867 7.814 0.053 RESID 7 (V): N 120.130 120.130 122.098 -1.968 RESID 7 (V): HA 3.137 3.137 3.495 -0.358 RESID 7 (V): C 177.807 177.807 177.957 -0.150 RESID 7 (V): CA 66.513 66.513 66.991 -0.478 RESID 7 (V): CB 31.241 31.241 31.005 0.236 RESID 7 (V): H 7.447 7.447 7.367 0.080 RESID 8 (E): N 117.342 117.342 120.344 -3.002 RESID 8 (E): HA 3.570 3.570 3.860 -0.290 RESID 8 (E): C 174.166 174.166 178.369 -4.203 RESID 8 (E): CA 59.699 59.699 59.630 0.069 RESID 8 (E): CB 29.844 29.844 29.030 0.814 RESID 8 (E): H 8.529 8.529 8.260 0.269 RESID 9 (A): N 124.344 124.344 119.955 4.389 RESID 9 (A): HA 4.420 4.420 4.065 0.355 RESID 9 (A): C 177.996 177.996 179.647 -1.651 RESID 9 (A): CA 55.523 55.523 54.960 0.563 RESID 9 (A): H 8.301 8.301 7.553 0.748 RESID 10 (S): N 117.198 117.198 116.283 0.915 RESID 10 (S): HA 4.374 4.374 4.291 0.083 RESID 10 (S): C 175.219 175.219 176.533 -1.314 RESID 10 (S): CA 62.207 62.207 62.588 -0.381 RESID 10 (S): H 8.303 8.303 7.843 0.460 RESID 11 (L): N 118.287 118.287 120.887 -2.600 RESID 11 (L): HA 3.814 3.814 4.176 -0.362 RESID 11 (L): C 179.247 179.247 178.878 0.369 RESID 11 (L): CA 58.209 58.209 57.129 1.080 RESID 11 (L): CB 42.528 42.528 40.636 1.892 RESID 11 (L): H 7.973 7.973 8.658 -0.685 RESID 12 (T): N 116.416 116.416 114.224 2.192 RESID 12 (T): HA 3.530 3.530 4.059 -0.529 RESID 12 (T): C 176.464 176.464 175.985 0.479 RESID 12 (T): CA 67.016 67.016 66.136 0.880 RESID 12 (T): CB 68.586 68.586 68.029 0.557 RESID 12 (T): H 8.440 8.440 7.887 0.553 RESID 13 (S): N 115.144 115.144 116.686 -1.542 RESID 13 (S): HA 4.105 4.105 4.395 -0.290 RESID 13 (S): C 176.285 176.285 174.839 1.446 RESID 13 (S): CA 61.032 61.032 61.519 -0.487 RESID 13 (S): CB 63.045 63.045 63.532 -0.487 RESID 13 (S): H 8.022 8.022 7.536 0.486 RESID 14 (K): N 116.028 116.028 120.382 -4.354 RESID 14 (K): HA 4.310 4.310 4.244 0.066 RESID 14 (K): C 178.041 178.041 177.310 0.731 RESID 14 (K): CA 57.842 57.842 58.087 -0.245 RESID 14 (K): CB 33.857 33.857 33.063 0.794 RESID 14 (K): H 7.466 7.466 7.441 0.025 RESID 15 (L): N 114.405 114.405 116.349 -1.944 RESID 15 (L): HA 4.419 4.419 4.477 -0.058 RESID 15 (L): CA 53.924 53.924 54.388 -0.464 RESID 15 (L): CB 42.360 42.360 43.060 -0.700 RESID 15 (L): H 7.842 7.842 8.001 -0.159 RESID 16 (K): N 116.513 116.513 116.557 -0.044 RESID 16 (K): HA 4.120 4.120 4.153 -0.033 RESID 16 (K): CA 56.297 56.297 56.589 -0.292 RESID 16 (K): H 7.421 7.421 7.467 -0.046 RESID 17 (P): C 177.159 177.159 175.672 1.487 RESID 17 (P): CA 62.895 62.895 63.041 -0.146 RESID 17 (P): CB 33.307 33.307 30.389 2.918 RESID 18 (I): N 116.671 116.671 120.446 -3.775 RESID 18 (I): HA 4.294 4.294 4.132 0.162 RESID 18 (I): C 175.085 175.085 176.582 -1.497 RESID 18 (I): CA 61.027 61.027 62.103 -1.076 RESID 18 (I): CB 39.016 39.016 38.270 0.746 RESID 18 (I): H 7.917 7.917 7.900 0.017 RESID 19 (H): N 117.574 117.574 118.800 -1.226 RESID 19 (H): HA 4.442 4.442 4.702 -0.260 RESID 19 (H): C 171.727 171.727 172.813 -1.086 RESID 19 (H): CA 56.374 56.374 55.391 0.983 RESID 19 (H): CB 32.559 32.559 31.048 1.511 RESID 19 (H): H 6.968 6.968 7.872 -0.904 RESID 20 (L): N 128.803 128.803 127.680 1.123 RESID 20 (L): HA 4.806 4.806 5.149 -0.343 RESID 20 (L): C 173.636 173.636 175.321 -1.685 RESID 20 (L): CA 53.424 53.424 54.156 -0.731 RESID 20 (L): CB 45.564 45.564 44.716 0.848 RESID 20 (L): H 7.928 7.928 8.287 -0.359 RESID 21 (E): N 125.639 125.639 126.784 -1.145 RESID 21 (E): HA 4.510 4.510 4.597 -0.087 RESID 21 (E): C 174.143 174.143 174.927 -0.784 RESID 21 (E): CA 55.709 55.709 54.682 1.026 RESID 21 (E): CB 33.593 33.593 31.526 2.067 RESID 21 (E): H 8.703 8.703 8.291 0.412 RESID 22 (V): N 126.675 126.675 120.753 5.922 RESID 22 (V): HA 4.617 4.617 4.722 -0.105 RESID 22 (V): C 173.843 173.843 174.394 -0.551 RESID 22 (V): CA 61.359 61.359 60.674 0.685 RESID 22 (V): CB 33.671 33.671 33.094 0.577 RESID 22 (V): H 8.936 8.936 8.132 0.804 RESID 23 (I): N 126.078 126.078 125.980 0.098 RESID 23 (I): HA 4.473 4.473 4.525 -0.052 RESID 23 (I): C 175.007 175.007 174.681 0.326 RESID 23 (I): CA 59.446 59.446 60.087 -0.641 RESID 23 (I): CB 41.237 41.237 40.429 0.808 RESID 23 (I): H 9.099 9.099 8.154 0.945 RESID 24 (D): N 127.026 127.026 128.748 -1.722 RESID 24 (D): HA 4.610 4.610 4.473 0.137 RESID 24 (D): C 176.888 176.888 176.244 0.644 RESID 24 (D): CA 53.864 53.864 55.465 -1.601 RESID 24 (D): CB 41.032 41.032 40.661 0.371 RESID 24 (D): H 9.152 9.152 9.063 0.089 RESID 25 (I): N 123.148 123.148 127.106 -3.958 RESID 25 (I): HA 4.592 4.592 4.426 0.166 RESID 25 (I): C 175.765 175.765 174.935 0.830 RESID 25 (I): CA 61.112 61.112 59.641 1.471 RESID 25 (I): CB 36.913 36.913 35.789 1.124 RESID 25 (I): H 7.915 7.915 7.903 0.012 RESID 26 (S): N 119.373 119.373 115.640 3.733 RESID 26 (S): HA 4.520 4.520 4.539 -0.019 RESID 26 (S): C 175.488 175.488 174.373 1.115 RESID 26 (S): CA 58.030 58.030 58.451 -0.421 RESID 26 (S): CB 64.605 64.605 64.329 0.276 RESID 26 (S): H 9.175 9.175 7.641 1.534 RESID 27 (G): N 111.902 111.902 110.432 1.470 RESID 27 (G): C 175.418 175.418 173.959 1.459 RESID 27 (G): CA 46.435 46.435 44.725 1.710 RESID 27 (G): H 8.417 8.417 8.038 0.379 RESID 28 (G): N 106.936 106.936 106.655 0.281 RESID 28 (G): C 177.627 177.627 174.731 2.896 RESID 28 (G): CA 45.628 45.628 45.342 0.286 RESID 28 (G): H 7.864 7.864 8.460 -0.596 RESID 29 (C): N 116.829 116.829 119.392 -2.563 RESID 29 (C): HA 4.363 4.363 4.860 -0.497 RESID 29 (C): CA 59.440 59.440 58.857 0.583 RESID 29 (C): CB 27.858 27.858 29.266 -1.408 RESID 29 (C): H 7.380 7.380 8.224 -0.844 RESID 30 (G): N 111.626 111.626 106.176 5.450 RESID 30 (G): C 173.383 173.383 174.092 -0.709 RESID 30 (G): CA 46.086 46.086 44.804 1.282 RESID 30 (G): H 8.965 8.965 8.382 0.583 RESID 31 (S): N 111.735 111.735 114.541 -2.806 RESID 31 (S): HA 4.639 4.639 4.549 0.090 RESID 31 (S): C 174.246 174.246 174.023 0.223 RESID 31 (S): CA 58.203 58.203 56.233 1.970 RESID 31 (S): CB 64.459 64.459 64.526 -0.067 RESID 31 (S): H 8.220 8.220 7.203 1.017 RESID 32 (S): N 116.259 116.259 118.303 -2.044 RESID 32 (S): HA 5.346 5.346 4.392 0.954 RESID 32 (S): C 176.363 176.363 174.505 1.858 RESID 32 (S): CA 57.400 57.400 59.566 -2.166 RESID 32 (S): CB 62.866 62.866 63.025 -0.159 RESID 32 (S): H 7.253 7.253 8.512 -1.259 RESID 33 (F): N 118.533 118.533 128.083 -9.550 RESID 33 (F): HA 5.656 5.656 4.824 0.832 RESID 33 (F): C 174.163 174.163 175.177 -1.014 RESID 33 (F): CA 56.382 56.382 56.995 -0.613 RESID 33 (F): CB 44.450 44.450 41.508 2.942 RESID 33 (F): H 7.995 7.995 9.164 -1.169 RESID 34 (E): N 122.301 122.301 121.620 0.681 RESID 34 (E): HA 5.560 5.560 4.917 0.643 RESID 34 (E): C 175.902 175.902 175.624 0.278 RESID 34 (E): CA 54.376 54.376 55.090 -0.714 RESID 34 (E): CB 33.543 33.543 29.970 3.573 RESID 34 (E): H 9.436 9.436 9.044 0.392 RESID 35 (V): N 118.350 118.350 126.024 -7.674 RESID 35 (V): HA 5.369 5.369 4.919 0.450 RESID 35 (V): C 174.616 174.616 174.168 0.448 RESID 35 (V): CA 59.364 59.364 59.551 -0.187 RESID 35 (V): CB 36.178 36.178 34.504 1.674 RESID 35 (V): H 8.784 8.784 9.003 -0.219 RESID 36 (E): N 123.537 123.537 127.859 -4.322 RESID 36 (E): HA 4.969 4.969 4.701 0.268 RESID 36 (E): C 174.745 174.745 175.213 -0.468 RESID 36 (E): CA 55.191 55.191 54.787 0.404 RESID 36 (E): CB 33.086 33.086 30.758 2.328 RESID 36 (E): H 8.859 8.859 8.415 0.444 RESID 37 (V): N 120.272 120.272 125.713 -5.441 RESID 37 (V): HA 4.612 4.612 5.448 -0.836 RESID 37 (V): C 172.679 172.679 174.839 -2.160 RESID 37 (V): CA 60.290 60.290 60.132 0.158 RESID 37 (V): CB 35.021 35.021 34.981 0.040 RESID 37 (V): H 8.497 8.497 9.106 -0.609 RESID 38 (V): N 127.971 127.971 124.522 3.449 RESID 38 (V): HA 5.257 5.257 5.421 -0.164 RESID 38 (V): C 175.842 175.842 173.796 2.046 RESID 38 (V): CA 59.474 59.474 59.682 -0.208 RESID 38 (V): CB 33.115 33.115 32.340 0.775 RESID 38 (V): H 8.169 8.169 8.425 -0.256 RESID 39 (S): N 117.426 117.426 121.097 -3.671 RESID 39 (S): HA 4.821 4.821 4.671 0.150 RESID 39 (S): C 175.323 175.323 174.578 0.745 RESID 39 (S): CA 55.888 55.888 55.946 -0.058 RESID 39 (S): CB 64.183 64.183 65.584 -1.401 RESID 39 (S): H 8.304 8.304 8.135 0.169 RESID 40 (E): N 131.571 131.571 122.663 8.908 RESID 40 (E): HA 4.119 4.119 3.943 0.176 RESID 40 (E): C 177.887 177.887 177.400 0.487 RESID 40 (E): CA 58.681 58.681 59.236 -0.555 RESID 40 (E): CB 29.630 29.630 29.102 0.528 RESID 40 (E): H 9.911 9.911 9.049 0.862 RESID 41 (Q): N 117.534 117.534 117.236 0.298 RESID 41 (Q): HA 3.984 3.984 4.157 -0.173 RESID 41 (Q): C 176.391 176.391 176.285 0.106 RESID 41 (Q): CA 57.443 57.443 57.283 0.160 RESID 41 (Q): CB 27.903 27.903 27.623 0.280 RESID 41 (Q): H 8.219 8.219 7.851 0.368 RESID 42 (F): N 113.224 113.224 117.484 -4.260 RESID 42 (F): HA 4.526 4.526 4.659 -0.133 RESID 42 (F): C 175.064 175.064 174.968 0.096 RESID 42 (F): CA 54.139 54.139 54.901 -0.762 RESID 42 (F): CB 37.636 37.636 38.400 -0.764 RESID 42 (F): H 6.894 6.894 8.109 -1.215 RESID 43 (E): N 121.136 121.136 121.804 -0.668 RESID 43 (E): HA 3.967 3.967 4.262 -0.295 RESID 43 (E): CA 58.361 58.361 56.681 1.680 RESID 43 (E): CB 29.234 29.234 28.997 0.237 RESID 43 (E): H 7.469 7.469 7.436 0.033 RESID 44 (G): N 114.819 114.819 116.304 -1.485 RESID 44 (G): C 174.101 174.101 174.898 -0.797 RESID 44 (G): CA 45.625 45.625 46.070 -0.445 RESID 44 (G): H 9.014 9.014 8.831 0.183 RESID 45 (K): N 118.678 118.678 120.465 -1.787 RESID 45 (K): HA 4.689 4.689 4.506 0.183 RESID 45 (K): C 177.858 177.858 176.014 1.844 RESID 45 (K): CA 53.561 53.561 55.193 -1.632 RESID 45 (K): CB 33.441 33.441 33.670 -0.229 RESID 45 (K): H 7.932 7.932 7.492 0.440 RESID 46 (R): N 125.430 125.430 121.129 4.301 RESID 46 (R): HA 4.293 4.293 4.413 -0.120 RESID 46 (R): CA 55.779 55.779 54.529 1.250 RESID 46 (R): H 9.288 9.288 8.590 0.698 RESID 47 (L): N 124.205 124.205 124.779 -0.574 RESID 47 (L): HA 3.702 3.702 3.707 -0.005 RESID 47 (L): C 178.476 178.476 178.772 -0.296 RESID 47 (L): CA 60.689 60.689 58.896 1.793 RESID 47 (L): H 8.320 8.320 8.910 -0.590 RESID 48 (L): N 115.874 115.874 118.582 -2.708 RESID 48 (L): HA 3.772 3.772 4.222 -0.450 RESID 48 (L): C 179.985 179.985 179.058 0.927 RESID 48 (L): CA 58.623 58.623 58.239 0.384 RESID 48 (L): H 8.587 8.587 8.020 0.567 RESID 49 (E): N 118.216 118.216 118.730 -0.514 RESID 49 (E): HA 4.108 4.108 4.057 0.051 RESID 49 (E): C 177.944 177.944 179.537 -1.593 RESID 49 (E): CA 58.418 58.418 58.954 -0.536 RESID 49 (E): H 6.964 6.964 7.972 -1.008 RESID 50 (R): N 119.674 119.674 119.928 -0.254 RESID 50 (R): HA 3.917 3.917 4.238 -0.321 RESID 50 (R): CA 59.074 59.074 59.651 -0.577 RESID 50 (R): CB 29.011 29.011 30.017 -1.006 RESID 50 (R): H 7.991 7.991 8.232 -0.241 RESID 51 (H): N 117.056 117.056 117.809 -0.753 RESID 51 (H): HA 3.996 3.996 4.376 -0.380 RESID 51 (H): C 176.638 176.638 177.802 -1.164 RESID 51 (H): H 8.294 8.294 8.041 0.253 RESID 52 (R): N 120.626 120.626 118.116 2.510 RESID 52 (R): HA 4.218 4.218 4.119 0.099 RESID 52 (R): C 179.014 179.014 177.034 1.980 RESID 52 (R): CA 59.992 59.992 58.859 1.133 RESID 52 (R): CB 29.559 29.559 30.174 -0.615 RESID 52 (R): H 8.001 8.001 8.440 -0.439 RESID 53 (M): N 119.087 119.087 117.940 1.147 RESID 53 (M): HA 4.006 4.006 4.461 -0.455 RESID 53 (M): C 179.286 179.286 177.810 1.476 RESID 53 (M): CA 59.404 59.404 57.400 2.004 RESID 53 (M): CB 34.976 34.976 33.261 1.715 RESID 53 (M): H 8.162 8.162 7.517 0.645 RESID 54 (V): N 120.886 120.886 119.985 0.901 RESID 54 (V): HA 3.425 3.425 3.723 -0.298 RESID 54 (V): C 176.296 176.296 178.078 -1.782 RESID 54 (V): CA 66.833 66.833 66.126 0.707 RESID 54 (V): CB 31.444 31.444 31.925 -0.481 RESID 54 (V): H 7.790 7.790 8.068 -0.278 RESID 55 (N): N 116.881 116.881 118.309 -1.428 RESID 55 (N): HA 4.013 4.013 4.605 -0.592 RESID 55 (N): C 178.422 178.422 176.925 1.497 RESID 55 (N): CA 57.129 57.129 55.416 1.713 RESID 55 (N): CB 38.867 38.867 38.413 0.454 RESID 55 (N): H 8.032 8.032 8.363 -0.331 RESID 56 (A): N 121.164 121.164 122.352 -1.188 RESID 56 (A): HA 4.083 4.083 4.158 -0.075 RESID 56 (A): C 180.700 180.700 178.270 2.430 RESID 56 (A): CA 54.600 54.600 54.500 0.100 RESID 56 (A): CB 18.262 18.262 18.112 0.150 RESID 56 (A): H 8.578 8.578 7.717 0.861 RESID 57 (A): N 121.156 121.156 118.284 2.872 RESID 57 (A): HA 4.032 4.032 4.377 -0.345 RESID 57 (A): C 177.240 177.240 177.645 -0.405 RESID 57 (A): CA 54.087 54.087 53.487 0.600 RESID 57 (A): CB 18.462 18.462 19.435 -0.973 RESID 57 (A): H 7.609 7.609 7.497 0.112 RESID 58 (L): N 116.065 116.065 117.117 -1.052 RESID 58 (L): HA 4.895 4.895 4.532 0.363 RESID 58 (L): C 176.446 176.446 177.472 -1.026 RESID 58 (L): CA 52.521 52.521 54.984 -2.463 RESID 58 (L): CB 42.753 42.753 41.966 0.787 RESID 58 (L): H 6.995 6.995 7.664 -0.669 RESID 59 (E): N 120.288 120.288 121.853 -1.565 RESID 59 (E): HA 3.774 3.774 4.031 -0.257 RESID 59 (E): CA 60.736 60.736 59.626 1.110 RESID 59 (E): CB 30.007 30.007 28.897 1.110 RESID 59 (E): H 7.034 7.034 8.094 -1.060 RESID 60 (E): N 116.322 116.322 118.284 -1.962 RESID 60 (E): HA 4.030 4.030 4.037 -0.007 RESID 60 (E): C 179.270 179.270 178.812 0.458 RESID 60 (E): CA 58.693 58.693 59.291 -0.598 RESID 60 (E): CB 29.316 29.316 28.902 0.414 RESID 60 (E): H 8.622 8.622 8.710 -0.088 RESID 61 (E): N 121.506 121.506 119.651 1.855 RESID 61 (E): HA 3.890 3.890 4.165 -0.275 RESID 61 (E): C 179.010 179.010 178.616 0.394 RESID 61 (E): CA 60.962 60.962 58.804 2.158 RESID 61 (E): CB 28.475 28.475 29.146 -0.671 RESID 61 (E): H 8.946 8.946 8.047 0.899 RESID 62 (M): N 116.213 116.213 117.620 -1.407 RESID 62 (M): HA 4.312 4.312 4.129 0.183 RESID 62 (M): CA 56.302 56.302 59.204 -2.902 RESID 62 (M): CB 30.553 30.553 32.694 -2.141 RESID 62 (M): H 8.693 8.693 8.288 0.405 RESID 63 (K): N 116.969 116.969 115.981 0.988 RESID 63 (K): HA 4.085 4.085 4.117 -0.032 RESID 63 (K): C 177.541 177.541 178.101 -0.560 RESID 63 (K): CA 58.728 58.728 58.001 0.727 RESID 63 (K): CB 32.525 32.525 32.392 0.133 RESID 63 (K): H 7.470 7.470 7.471 -0.001 RESID 64 (E): N 115.556 115.556 118.973 -3.417 RESID 64 (E): HA 4.465 4.465 4.305 0.160 RESID 64 (E): C 175.679 175.679 176.829 -1.150 RESID 64 (E): CA 55.603 55.603 57.223 -1.620 RESID 64 (E): CB 32.270 32.270 30.780 1.490 RESID 64 (E): H 7.773 7.773 7.702 0.071 RESID 65 (I): N 120.461 120.461 114.085 6.376 RESID 65 (I): HA 4.079 4.079 4.631 -0.552 RESID 65 (I): CA 61.708 61.708 59.715 1.993 RESID 65 (I): CB 40.082 40.082 40.069 0.013 RESID 65 (I): H 7.502 7.502 7.634 -0.132 RESID 66 (H): N 125.683 125.683 119.999 5.684 RESID 66 (H): HA 4.545 4.545 4.478 0.067 RESID 66 (H): CA 57.683 57.683 57.242 0.441 RESID 66 (H): CB 30.277 30.277 31.400 -1.123 RESID 66 (H): H 9.196 9.196 8.315 0.881 RESID 67 (A): N 120.229 120.229 118.533 1.696 RESID 67 (A): HA 4.424 4.424 4.363 0.061 RESID 67 (A): C 173.834 173.834 174.673 -0.839 RESID 67 (A): CA 52.149 52.149 51.808 0.341 RESID 67 (A): CB 21.441 21.441 20.762 0.679 RESID 67 (A): H 7.493 7.493 7.835 -0.342 RESID 68 (L): N 124.546 124.546 123.402 1.144 RESID 68 (L): HA 4.994 4.994 4.936 0.058 RESID 68 (L): C 175.157 175.157 176.031 -0.874 RESID 68 (L): CA 53.191 53.191 54.163 -0.972 RESID 68 (L): CB 44.768 44.768 44.373 0.395 RESID 68 (L): H 8.557 8.557 8.450 0.107 RESID 69 (S): N 122.077 122.077 121.402 0.675 RESID 69 (S): HA 4.677 4.677 4.510 0.167 RESID 69 (S): C 173.548 173.548 173.568 -0.020 RESID 69 (S): CA 55.803 55.803 57.706 -1.903 RESID 69 (S): CB 63.549 63.549 63.188 0.361 RESID 69 (S): H 8.854 8.854 9.266 -0.412 RESID 70 (I): N 129.143 129.143 130.766 -1.623 RESID 70 (I): HA 4.106 4.106 4.467 -0.361 RESID 70 (I): C 175.059 175.059 174.724 0.335 RESID 70 (I): CA 60.633 60.633 59.261 1.372 RESID 70 (I): CB 36.427 36.427 37.281 -0.854 RESID 70 (I): H 8.922 8.922 8.107 0.815 RESID 71 (K): N 130.019 130.019 125.392 4.627 RESID 71 (K): HA 4.072 4.072 4.151 -0.079 RESID 71 (K): C 177.201 177.201 177.108 0.093 RESID 71 (K): CA 57.938 57.938 58.283 -0.345 RESID 71 (K): CB 33.426 33.426 32.796 0.630 RESID 71 (K): H 8.676 8.676 7.896 0.780 RESID 72 (K): N 113.659 113.659 119.687 -6.028 RESID 72 (K): HA 4.475 4.475 4.528 -0.053 RESID 72 (K): C 174.013 174.013 174.084 -0.071 RESID 72 (K): CA 55.964 55.964 55.376 0.589 RESID 72 (K): CB 37.694 37.694 34.649 3.045 RESID 72 (K): H 7.195 7.195 7.496 -0.301 RESID 73 (A): N 129.019 129.019 128.767 0.252 RESID 73 (A): HA 5.202 5.202 4.856 0.346 RESID 73 (A): C 175.410 175.410 175.606 -0.196 RESID 73 (A): CA 50.948 50.948 50.093 0.855 RESID 73 (A): CB 17.688 17.688 19.407 -1.719 RESID 73 (A): H 8.847 8.847 8.773 0.074 RESID 74 (Q): N 120.993 120.993 122.821 -1.828 RESID 74 (Q): HA 4.846 4.846 4.729 0.117 RESID 74 (Q): C 175.603 175.603 174.315 1.288 RESID 74 (Q): CA 54.773 54.773 53.994 0.779 RESID 74 (Q): CB 34.955 34.955 34.065 0.890 RESID 74 (Q): H 8.398 8.398 8.389 0.009 RESID 75 (T): N 111.917 111.917 112.407 -0.490 RESID 75 (T): HA 4.866 4.866 4.800 0.066 RESID 75 (T): CA 59.600 59.600 58.523 1.077 RESID 75 (T): H 8.920 8.920 8.557 0.363 RESID 76 (P): C 177.659 177.659 177.509 0.150 RESID 76 (P): CA 66.443 66.443 65.376 1.067 RESID 76 (P): CB 31.876 31.876 31.585 0.291 RESID 77 (Q): N 114.329 114.329 116.472 -2.143 RESID 77 (Q): HA 4.066 4.066 4.247 -0.181 RESID 77 (Q): C 177.630 177.630 177.416 0.214 RESID 77 (Q): CA 58.652 58.652 58.234 0.418 RESID 77 (Q): CB 28.238 28.238 27.937 0.301 RESID 77 (Q): H 8.481 8.481 8.516 -0.035 RESID 78 (Q): N 116.831 116.831 117.598 -0.767 RESID 78 (Q): HA 4.093 4.093 4.380 -0.287 RESID 78 (Q): C 176.403 176.403 177.313 -0.910 RESID 78 (Q): CA 57.293 57.293 57.357 -0.064 RESID 78 (Q): CB 30.974 30.974 29.618 1.356 RESID 78 (Q): H 7.503 7.503 8.039 -0.536 RESID 79 (W): N 120.561 120.561 121.530 -0.969 RESID 79 (W): HA 4.387 4.387 4.467 -0.080 RESID 79 (W): C 175.429 175.429 176.872 -1.443 RESID 79 (W): CA 58.561 58.561 59.837 -1.276 RESID 79 (W): CB 30.914 30.914 29.314 1.600 RESID 79 (W): H 7.668 7.668 8.451 -0.783 RESID 80 (K): N 120.883 120.883 119.184 1.699 RESID 80 (K): HA 4.200 4.200 4.161 0.039 RESID 80 (K): CA 53.038 53.038 58.560 -5.522 RESID 80 (K): H 7.768 7.768 8.098 -0.330 RESID 82 (P): C 176.919 176.919 176.309 0.610 RESID 82 (P): CA 62.940 62.940 62.290 0.650 RESID 82 (P): CB 32.026 32.026 33.094 -1.068 RESID 83 (S): N 115.592 115.592 114.103 1.489 RESID 83 (S): HA 4.315 4.315 4.495 -0.180 RESID 83 (S): C 174.665 174.665 173.991 0.674 RESID 83 (S): CA 58.162 58.162 58.151 0.011 RESID 83 (S): CB 63.831 63.831 64.334 -0.503 RESID 83 (S): H 8.264 8.264 8.252 0.012 RESID 84 (Q): N 122.131 122.131 120.853 1.278 RESID 84 (Q): HA 4.289 4.289 4.387 -0.098 RESID 84 (Q): C 175.598 175.598 176.473 -0.875 RESID 84 (Q): CA 55.851 55.851 56.743 -0.892 RESID 84 (Q): CB 29.619 29.619 29.427 0.192 RESID 84 (Q): H 8.430 8.430 7.654 0.776 RESID 85 (D): N 121.550 121.550 120.045 1.505 RESID 85 (D): HA 4.534 4.534 4.553 -0.019 RESID 85 (D): C 176.431 176.431 177.461 -1.030 RESID 85 (D): CA 54.424 54.424 56.029 -1.605 RESID 85 (D): CB 41.270 41.270 40.529 0.741 RESID 85 (D): H 8.307 8.307 8.613 -0.306 RESID 86 (S): N 116.617 116.617 113.471 3.146 RESID 86 (S): HA 4.316 4.316 4.386 -0.070 RESID 86 (S): C 174.590 174.590 174.997 -0.407 RESID 86 (S): CA 58.797 58.797 59.579 -0.782 RESID 86 (S): CB 63.667 63.667 63.410 0.257 RESID 86 (S): H 8.231 8.231 8.162 0.069 RESID 87 (A): N 125.663 125.663 122.815 2.848 RESID 87 (A): HA 4.290 4.290 4.684 -0.394 RESID 87 (A): C 178.018 178.018 177.682 0.336 RESID 87 (A): CA 52.952 52.952 52.156 0.796 RESID 87 (A): CB 19.117 19.117 18.944 0.173 RESID 87 (A): H 8.312 8.312 7.464 0.848 RESID 88 (T): N 112.987 112.987 113.100 -0.113 RESID 88 (T): HA 4.221 4.221 4.349 -0.128 RESID 88 (T): C 174.488 174.488 174.135 0.353 RESID 88 (T): CA 62.115 62.115 62.585 -0.470 RESID 88 (T): CB 69.626 69.626 68.729 0.897 RESID 88 (T): H 7.997 7.997 7.881 0.116 RESID 89 (L): N 124.655 124.655 118.813 5.842 RESID 89 (L): HA 4.356 4.356 4.527 -0.171 RESID 89 (L): C 177.367 177.367 178.120 -0.753 RESID 89 (L): CA 55.263 55.263 55.556 -0.293 RESID 89 (L): CB 42.492 42.492 41.867 0.625 RESID 89 (L): H 8.119 8.119 7.546 0.573 RESID 90 (T): N 115.527 115.527 113.504 2.023 RESID 90 (T): HA 4.261 4.261 4.190 0.071 RESID 90 (T): CA 61.707 61.707 64.407 -2.700 RESID 90 (T): CB 69.825 69.825 69.109 0.716 RESID 90 (T): H 8.086 8.086 7.680 0.406 RESID 91 (K): N 123.923 123.923 117.556 6.367 RESID 91 (K): HA 4.293 4.293 4.475 -0.182 RESID 91 (K): C 175.949 175.949 175.777 0.172 RESID 91 (K): CA 56.164 56.164 56.181 -0.017 RESID 91 (K): CB 33.259 33.259 33.511 -0.252 RESID 91 (K): H 8.272 8.272 7.835 0.437 RESID 92 (D): N 122.237 122.237 119.771 2.466 RESID 92 (D): HA 4.510 4.510 4.249 0.261 RESID 92 (D): C 174.733 174.733 174.836 -0.103 RESID 92 (D): CA 54.535 54.535 57.158 -2.623 RESID 92 (D): CB 41.111 41.111 40.638 0.473 RESID 92 (D): H 8.340 8.340 8.464 -0.124 N HA C CA CB H RESID 3 (T): -2.363 -0.051 0.684 -0.529 ----- -0.351 RESID 4 (K): -0.126 -0.153 -0.898 0.181 0.855 0.214 RESID 5 (E): 0.472 0.053 0.771 0.948 -1.026 0.166 RESID 6 (Q): 3.700 -0.151 0.055 0.569 0.784 0.053 RESID 7 (V): -1.968 -0.358 -0.150 -0.478 0.236 0.080 RESID 8 (E): -3.002 -0.290 -4.203 0.069 0.814 0.269 RESID 9 (A): 4.389 0.355 -1.651 0.563 ----- 0.748 RESID 10 (S): 0.915 0.083 -1.314 -0.381 ----- 0.460 RESID 11 (L): -2.600 -0.362 0.369 1.080 1.892 -0.685 RESID 12 (T): 2.192 -0.529 0.479 0.880 0.557 0.553 RESID 13 (S): -1.542 -0.290 1.446 -0.487 -0.487 0.486 RESID 14 (K): -4.354 0.066 0.731 -0.245 0.794 0.025 RESID 15 (L): -1.944 -0.058 ----- -0.464 -0.700 -0.159 RESID 16 (K): -0.044 -0.033 ----- -0.292 ----- -0.046 RESID 17 (P): ----- ----- 1.487 -0.146 2.918 ----- RESID 18 (I): -3.775 0.162 -1.497 -1.076 0.746 0.017 RESID 19 (H): -1.226 -0.260 -1.086 0.983 1.511 -0.904 RESID 20 (L): 1.123 -0.343 -1.685 -0.731 0.848 -0.359 RESID 21 (E): -1.145 -0.087 -0.784 1.026 2.067 0.412 RESID 22 (V): 5.922 -0.105 -0.551 0.685 0.577 0.804 RESID 23 (I): 0.098 -0.052 0.326 -0.641 0.808 0.945 RESID 24 (D): -1.722 0.137 0.644 -1.601 0.371 0.089 RESID 25 (I): -3.958 0.166 0.830 1.471 1.124 0.012 RESID 26 (S): 3.733 -0.019 1.115 -0.421 0.276 1.534 RESID 27 (G): 1.470 ----- 1.459 1.710 ----- 0.379 RESID 28 (G): 0.281 ----- 2.896 0.286 ----- -0.596 RESID 29 (C): -2.563 -0.497 ----- 0.583 -1.408 -0.844 RESID 30 (G): 5.450 ----- -0.709 1.282 ----- 0.583 RESID 31 (S): -2.806 0.090 0.223 1.970 -0.067 1.017 RESID 32 (S): -2.044 0.954 1.858 -2.166 -0.159 -1.259 RESID 33 (F): -9.550 0.832 -1.014 -0.613 2.942 -1.169 RESID 34 (E): 0.681 0.643 0.278 -0.714 3.573 0.392 RESID 35 (V): -7.674 0.450 0.448 -0.187 1.674 -0.219 RESID 36 (E): -4.322 0.268 -0.468 0.404 2.328 0.444 RESID 37 (V): -5.441 -0.836 -2.160 0.158 0.040 -0.609 RESID 38 (V): 3.449 -0.164 2.046 -0.208 0.775 -0.256 RESID 39 (S): -3.671 0.150 0.745 -0.058 -1.401 0.169 RESID 40 (E): 8.908 0.176 0.487 -0.555 0.528 0.862 RESID 41 (Q): 0.298 -0.173 0.106 0.160 0.280 0.368 RESID 42 (F): -4.260 -0.133 0.096 -0.762 -0.764 -1.215 RESID 43 (E): -0.668 -0.295 ----- 1.680 0.237 0.033 RESID 44 (G): -1.485 ----- -0.797 -0.445 ----- 0.183 RESID 45 (K): -1.787 0.183 1.844 -1.632 -0.229 0.440 RESID 46 (R): 4.301 -0.120 ----- 1.250 ----- 0.698 RESID 47 (L): -0.574 -0.005 -0.296 1.793 ----- -0.590 RESID 48 (L): -2.708 -0.450 0.927 0.384 ----- 0.567 RESID 49 (E): -0.514 0.051 -1.593 -0.536 ----- -1.008 RESID 50 (R): -0.254 -0.321 ----- -0.577 -1.006 -0.241 RESID 51 (H): -0.753 -0.380 -1.164 ----- ----- 0.253 RESID 52 (R): 2.510 0.099 1.980 1.133 -0.615 -0.439 RESID 53 (M): 1.147 -0.455 1.476 2.004 1.715 0.645 RESID 54 (V): 0.901 -0.298 -1.782 0.707 -0.481 -0.278 RESID 55 (N): -1.428 -0.592 1.497 1.713 0.454 -0.331 RESID 56 (A): -1.188 -0.075 2.430 0.100 0.150 0.861 RESID 57 (A): 2.872 -0.345 -0.405 0.600 -0.973 0.112 RESID 58 (L): -1.052 0.363 -1.026 -2.463 0.787 -0.669 RESID 59 (E): -1.565 -0.257 ----- 1.110 1.110 -1.060 RESID 60 (E): -1.962 -0.007 0.458 -0.598 0.414 -0.088 RESID 61 (E): 1.855 -0.275 0.394 2.158 -0.671 0.899 RESID 62 (M): -1.407 0.183 ----- -2.902 -2.141 0.405 RESID 63 (K): 0.988 -0.032 -0.560 0.727 0.133 -0.001 RESID 64 (E): -3.417 0.160 -1.150 -1.620 1.490 0.071 RESID 65 (I): 6.376 -0.552 ----- 1.993 0.013 -0.132 RESID 66 (H): 5.684 0.067 ----- 0.441 -1.123 0.881 RESID 67 (A): 1.696 0.061 -0.839 0.341 0.679 -0.342 RESID 68 (L): 1.144 0.058 -0.874 -0.972 0.395 0.107 RESID 69 (S): 0.675 0.167 -0.020 -1.903 0.361 -0.412 RESID 70 (I): -1.623 -0.361 0.335 1.372 -0.854 0.815 RESID 71 (K): 4.627 -0.079 0.093 -0.345 0.630 0.780 RESID 72 (K): -6.028 -0.053 -0.071 0.589 3.045 -0.301 RESID 73 (A): 0.252 0.346 -0.196 0.855 -1.719 0.074 RESID 74 (Q): -1.828 0.117 1.288 0.779 0.890 0.009 RESID 75 (T): -0.490 0.066 ----- 1.077 ----- 0.363 RESID 76 (P): ----- ----- 0.150 1.067 0.291 ----- RESID 77 (Q): -2.143 -0.181 0.214 0.418 0.301 -0.035 RESID 78 (Q): -0.767 -0.287 -0.910 -0.064 1.356 -0.536 RESID 79 (W): -0.969 -0.080 -1.443 -1.276 1.600 -0.783 RESID 80 (K): 1.699 0.039 ----- -5.522 ----- -0.330 RESID 82 (P): ----- ----- 0.610 0.650 -1.068 ----- RESID 83 (S): 1.489 -0.180 0.674 0.011 -0.503 0.012 RESID 84 (Q): 1.278 -0.098 -0.875 -0.892 0.192 0.776 RESID 85 (D): 1.505 -0.019 -1.030 -1.605 0.741 -0.306 RESID 86 (S): 3.146 -0.070 -0.407 -0.782 0.257 0.069 RESID 87 (A): 2.848 -0.394 0.336 0.796 0.173 0.848 RESID 88 (T): -0.113 -0.128 0.353 -0.470 0.897 0.116 RESID 89 (L): 5.842 -0.171 -0.753 -0.293 0.625 0.573 RESID 90 (T): 2.023 0.071 ----- -2.700 0.716 0.406 RESID 91 (K): 6.367 -0.182 0.172 -0.017 -0.252 0.437 RESID 92 (D): 2.466 0.261 -0.103 -2.623 0.473 -0.124 DATA CS_STAT_INFO N RMS: 3.205 ppm Count: 87 Average Difference: 0.033 +/- 3.223 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 90 Average Difference: 0.067 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.167 ppm Count: 77 Average Difference: -0.017 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 89 Average Difference: 0.025 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 75 Average Difference: -0.417 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 87 Average Difference: -0.072 +/- 0.570 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 124.301 -3.839 RESID 2 (V): HA 4.508 4.508 4.579 -0.071 RESID 2 (V): C 174.797 174.797 174.145 0.652 RESID 2 (V): CA 61.285 61.285 62.361 -1.076 RESID 2 (V): CB 33.821 33.821 34.136 -0.315 RESID 2 (V): H 8.729 8.729 8.480 0.249 RESID 3 (T): N 113.531 113.531 120.555 -7.024 RESID 3 (T): HA 4.794 4.794 4.775 0.019 RESID 3 (T): C 175.419 175.419 174.063 1.356 RESID 3 (T): CA 59.466 59.466 61.365 -1.899 RESID 3 (T): H 7.740 7.740 8.302 -0.562 RESID 4 (K): N 121.981 121.981 123.853 -1.872 RESID 4 (K): HA 3.437 3.437 3.992 -0.555 RESID 4 (K): C 177.186 177.186 177.208 -0.022 RESID 4 (K): CA 59.716 59.716 58.795 0.921 RESID 4 (K): CB 33.210 33.210 32.452 0.758 RESID 4 (K): H 9.168 9.168 8.973 0.195 RESID 5 (E): N 117.723 117.723 117.132 0.591 RESID 5 (E): HA 4.052 4.052 4.168 -0.116 RESID 5 (E): C 179.351 179.351 178.534 0.817 RESID 5 (E): CA 60.508 60.508 59.129 1.379 RESID 5 (E): CB 28.394 28.394 28.978 -0.584 RESID 5 (E): H 8.835 8.835 8.752 0.083 RESID 6 (Q): N 122.133 122.133 118.639 3.494 RESID 6 (Q): HA 4.009 4.009 4.195 -0.186 RESID 6 (Q): C 178.109 178.109 177.962 0.147 RESID 6 (Q): CA 58.878 58.878 58.507 0.371 RESID 6 (Q): CB 28.873 28.873 27.983 0.890 RESID 6 (Q): H 7.867 7.867 7.613 0.254 RESID 7 (V): N 120.130 120.130 121.236 -1.106 RESID 7 (V): HA 3.137 3.137 3.575 -0.438 RESID 7 (V): C 177.807 177.807 177.955 -0.148 RESID 7 (V): CA 66.513 66.513 65.823 0.690 RESID 7 (V): CB 31.241 31.241 30.438 0.803 RESID 7 (V): H 7.447 7.447 7.338 0.109 RESID 8 (E): N 117.342 117.342 120.734 -3.392 RESID 8 (E): HA 3.570 3.570 3.956 -0.386 RESID 8 (E): C 174.166 174.166 178.207 -4.041 RESID 8 (E): CA 59.699 59.699 59.364 0.336 RESID 8 (E): CB 29.844 29.844 28.956 0.888 RESID 8 (E): H 8.529 8.529 8.065 0.464 RESID 9 (A): N 124.344 124.344 120.036 4.308 RESID 9 (A): HA 4.420 4.420 4.243 0.177 RESID 9 (A): C 177.996 177.996 179.733 -1.737 RESID 9 (A): CA 55.523 55.523 54.608 0.915 RESID 9 (A): H 8.301 8.301 7.620 0.681 RESID 10 (S): N 117.198 117.198 115.307 1.891 RESID 10 (S): HA 4.374 4.374 4.212 0.162 RESID 10 (S): C 175.219 175.219 176.270 -1.051 RESID 10 (S): CA 62.207 62.207 62.306 -0.099 RESID 10 (S): H 8.303 8.303 7.604 0.699 RESID 11 (L): N 118.287 118.287 121.903 -3.616 RESID 11 (L): HA 3.814 3.814 4.078 -0.264 RESID 11 (L): C 179.247 179.247 178.822 0.425 RESID 11 (L): CA 58.209 58.209 57.962 0.248 RESID 11 (L): CB 42.528 42.528 41.615 0.913 RESID 11 (L): H 7.973 7.973 8.612 -0.639 RESID 12 (T): N 116.416 116.416 113.645 2.771 RESID 12 (T): HA 3.530 3.530 4.007 -0.477 RESID 12 (T): C 176.464 176.464 175.780 0.684 RESID 12 (T): CA 67.016 67.016 66.237 0.779 RESID 12 (T): CB 68.586 68.586 68.207 0.379 RESID 12 (T): H 8.440 8.440 7.826 0.614 RESID 13 (S): N 115.144 115.144 115.715 -0.571 RESID 13 (S): HA 4.105 4.105 4.384 -0.279 RESID 13 (S): C 176.285 176.285 175.751 0.534 RESID 13 (S): CA 61.032 61.032 60.257 0.775 RESID 13 (S): CB 63.045 63.045 63.225 -0.180 RESID 13 (S): H 8.022 8.022 7.483 0.539 RESID 14 (K): N 116.028 116.028 119.775 -3.747 RESID 14 (K): HA 4.310 4.310 4.313 -0.003 RESID 14 (K): C 178.041 178.041 177.709 0.332 RESID 14 (K): CA 57.842 57.842 58.086 -0.244 RESID 14 (K): CB 33.857 33.857 33.136 0.721 RESID 14 (K): H 7.466 7.466 7.941 -0.475 RESID 15 (L): N 114.405 114.405 116.364 -1.959 RESID 15 (L): HA 4.419 4.419 4.509 -0.090 RESID 15 (L): CA 53.924 53.924 52.991 0.933 RESID 15 (L): CB 42.360 42.360 42.142 0.218 RESID 15 (L): H 7.842 7.842 7.960 -0.118 RESID 16 (K): N 116.513 116.513 117.030 -0.517 RESID 16 (K): HA 4.120 4.120 4.171 -0.051 RESID 16 (K): CA 56.297 56.297 56.582 -0.285 RESID 16 (K): H 7.421 7.421 7.481 -0.060 RESID 17 (P): C 177.159 177.159 175.870 1.289 RESID 17 (P): CA 62.895 62.895 63.361 -0.466 RESID 17 (P): CB 33.307 33.307 30.567 2.740 RESID 18 (I): N 116.671 116.671 120.047 -3.376 RESID 18 (I): HA 4.294 4.294 4.108 0.186 RESID 18 (I): C 175.085 175.085 176.198 -1.113 RESID 18 (I): CA 61.027 61.027 62.411 -1.384 RESID 18 (I): CB 39.016 39.016 38.879 0.137 RESID 18 (I): H 7.917 7.917 7.993 -0.076 RESID 19 (H): N 117.574 117.574 118.805 -1.231 RESID 19 (H): HA 4.442 4.442 4.705 -0.263 RESID 19 (H): C 171.727 171.727 172.977 -1.250 RESID 19 (H): CA 56.374 56.374 55.418 0.956 RESID 19 (H): CB 32.559 32.559 30.700 1.859 RESID 19 (H): H 6.968 6.968 7.797 -0.829 RESID 20 (L): N 128.803 128.803 126.920 1.883 RESID 20 (L): HA 4.806 4.806 4.778 0.028 RESID 20 (L): C 173.636 173.636 175.917 -2.281 RESID 20 (L): CA 53.424 53.424 53.623 -0.199 RESID 20 (L): CB 45.564 45.564 42.359 3.205 RESID 20 (L): H 7.928 7.928 8.259 -0.331 RESID 21 (E): N 125.639 125.639 125.201 0.438 RESID 21 (E): HA 4.510 4.510 4.549 -0.039 RESID 21 (E): C 174.143 174.143 174.977 -0.834 RESID 21 (E): CA 55.709 55.709 54.195 1.514 RESID 21 (E): CB 33.593 33.593 31.009 2.584 RESID 21 (E): H 8.703 8.703 8.322 0.381 RESID 22 (V): N 126.675 126.675 120.502 6.173 RESID 22 (V): HA 4.617 4.617 4.797 -0.180 RESID 22 (V): C 173.843 173.843 175.859 -2.016 RESID 22 (V): CA 61.359 61.359 60.508 0.851 RESID 22 (V): CB 33.671 33.671 33.100 0.571 RESID 22 (V): H 8.936 8.936 8.572 0.364 RESID 23 (I): N 126.078 126.078 128.200 -2.122 RESID 23 (I): HA 4.473 4.473 4.228 0.245 RESID 23 (I): C 175.007 175.007 175.424 -0.417 RESID 23 (I): CA 59.446 59.446 59.518 -0.072 RESID 23 (I): CB 41.237 41.237 35.651 5.586 RESID 23 (I): H 9.099 9.099 9.140 -0.041 RESID 24 (D): N 127.026 127.026 128.690 -1.664 RESID 24 (D): HA 4.610 4.610 4.450 0.160 RESID 24 (D): C 176.888 176.888 175.678 1.210 RESID 24 (D): CA 53.864 53.864 55.344 -1.480 RESID 24 (D): CB 41.032 41.032 41.061 -0.029 RESID 24 (D): H 9.152 9.152 8.276 0.876 RESID 25 (I): N 123.148 123.148 124.866 -1.718 RESID 25 (I): HA 4.592 4.592 4.204 0.388 RESID 25 (I): C 175.765 175.765 175.769 -0.004 RESID 25 (I): CA 61.112 61.112 61.413 -0.301 RESID 25 (I): CB 36.913 36.913 39.024 -2.111 RESID 25 (I): H 7.915 7.915 7.648 0.267 RESID 26 (S): N 119.373 119.373 114.554 4.819 RESID 26 (S): HA 4.520 4.520 4.218 0.302 RESID 26 (S): C 175.488 175.488 173.963 1.525 RESID 26 (S): CA 58.030 58.030 59.460 -1.430 RESID 26 (S): CB 64.605 64.605 62.358 2.247 RESID 26 (S): H 9.175 9.175 7.805 1.370 RESID 27 (G): N 111.902 111.902 109.366 2.536 RESID 27 (G): C 175.418 175.418 173.702 1.716 RESID 27 (G): CA 46.435 46.435 44.913 1.522 RESID 27 (G): H 8.417 8.417 8.682 -0.265 RESID 28 (G): N 106.936 106.936 109.138 -2.202 RESID 28 (G): C 177.627 177.627 173.943 3.684 RESID 28 (G): CA 45.628 45.628 45.638 -0.010 RESID 28 (G): H 7.864 7.864 7.793 0.071 RESID 29 (C): N 116.829 116.829 118.669 -1.840 RESID 29 (C): HA 4.363 4.363 4.372 -0.009 RESID 29 (C): CA 59.440 59.440 59.886 -0.446 RESID 29 (C): CB 27.858 27.858 28.303 -0.445 RESID 29 (C): H 7.380 7.380 7.448 -0.068 RESID 30 (G): N 111.626 111.626 108.009 3.617 RESID 30 (G): C 173.383 173.383 173.768 -0.385 RESID 30 (G): CA 46.086 46.086 44.797 1.288 RESID 30 (G): H 8.965 8.965 8.062 0.903 RESID 31 (S): N 111.735 111.735 119.127 -7.392 RESID 31 (S): HA 4.639 4.639 4.059 0.580 RESID 31 (S): C 174.246 174.246 173.458 0.788 RESID 31 (S): CA 58.203 58.203 59.349 -1.146 RESID 31 (S): CB 64.459 64.459 63.363 1.096 RESID 31 (S): H 8.220 8.220 8.255 -0.035 RESID 32 (S): N 116.259 116.259 121.506 -5.247 RESID 32 (S): HA 5.346 5.346 4.979 0.367 RESID 32 (S): C 176.363 176.363 172.861 3.502 RESID 32 (S): CA 57.400 57.400 57.307 0.093 RESID 32 (S): CB 62.866 62.866 65.675 -2.809 RESID 32 (S): H 7.253 7.253 7.535 -0.282 RESID 33 (F): N 118.533 118.533 123.068 -4.535 RESID 33 (F): HA 5.656 5.656 5.044 0.612 RESID 33 (F): C 174.163 174.163 174.710 -0.547 RESID 33 (F): CA 56.382 56.382 56.714 -0.332 RESID 33 (F): CB 44.450 44.450 43.285 1.165 RESID 33 (F): H 7.995 7.995 9.149 -1.154 RESID 34 (E): N 122.301 122.301 123.217 -0.916 RESID 34 (E): HA 5.560 5.560 4.932 0.628 RESID 34 (E): C 175.902 175.902 175.152 0.750 RESID 34 (E): CA 54.376 54.376 55.080 -0.704 RESID 34 (E): CB 33.543 33.543 30.970 2.573 RESID 34 (E): H 9.436 9.436 8.602 0.834 RESID 35 (V): N 118.350 118.350 126.927 -8.577 RESID 35 (V): HA 5.369 5.369 4.895 0.474 RESID 35 (V): C 174.616 174.616 174.040 0.576 RESID 35 (V): CA 59.364 59.364 59.646 -0.282 RESID 35 (V): CB 36.178 36.178 35.426 0.752 RESID 35 (V): H 8.784 8.784 9.158 -0.374 RESID 36 (E): N 123.537 123.537 128.309 -4.772 RESID 36 (E): HA 4.969 4.969 4.684 0.285 RESID 36 (E): C 174.745 174.745 175.377 -0.632 RESID 36 (E): CA 55.191 55.191 54.947 0.245 RESID 36 (E): CB 33.086 33.086 30.731 2.355 RESID 36 (E): H 8.859 8.859 8.674 0.185 RESID 37 (V): N 120.272 120.272 120.929 -0.657 RESID 37 (V): HA 4.612 4.612 5.633 -1.021 RESID 37 (V): C 172.679 172.679 174.774 -2.095 RESID 37 (V): CA 60.290 60.290 58.829 1.461 RESID 37 (V): CB 35.021 35.021 34.867 0.154 RESID 37 (V): H 8.497 8.497 9.186 -0.689 RESID 38 (V): N 127.971 127.971 122.972 4.999 RESID 38 (V): HA 5.257 5.257 5.301 -0.044 RESID 38 (V): C 175.842 175.842 174.780 1.062 RESID 38 (V): CA 59.474 59.474 60.863 -1.389 RESID 38 (V): CB 33.115 33.115 32.042 1.073 RESID 38 (V): H 8.169 8.169 8.442 -0.273 RESID 39 (S): N 117.426 117.426 119.157 -1.731 RESID 39 (S): HA 4.821 4.821 4.805 0.016 RESID 39 (S): C 175.323 175.323 174.375 0.948 RESID 39 (S): CA 55.888 55.888 55.457 0.431 RESID 39 (S): CB 64.183 64.183 65.756 -1.573 RESID 39 (S): H 8.304 8.304 8.020 0.284 RESID 40 (E): N 131.571 131.571 123.558 8.013 RESID 40 (E): HA 4.119 4.119 3.997 0.122 RESID 40 (E): C 177.887 177.887 176.981 0.906 RESID 40 (E): CA 58.681 58.681 58.786 -0.105 RESID 40 (E): CB 29.630 29.630 29.171 0.459 RESID 40 (E): H 9.911 9.911 8.988 0.923 RESID 41 (Q): N 117.534 117.534 117.344 0.190 RESID 41 (Q): HA 3.984 3.984 4.191 -0.207 RESID 41 (Q): C 176.391 176.391 175.327 1.064 RESID 41 (Q): CA 57.443 57.443 56.751 0.692 RESID 41 (Q): CB 27.903 27.903 27.789 0.114 RESID 41 (Q): H 8.219 8.219 7.808 0.411 RESID 42 (F): N 113.224 113.224 116.338 -3.114 RESID 42 (F): HA 4.526 4.526 4.745 -0.219 RESID 42 (F): C 175.064 175.064 175.014 0.050 RESID 42 (F): CA 54.139 54.139 54.353 -0.214 RESID 42 (F): CB 37.636 37.636 39.011 -1.375 RESID 42 (F): H 6.894 6.894 7.613 -0.719 RESID 43 (E): N 121.136 121.136 121.893 -0.757 RESID 43 (E): HA 3.967 3.967 4.313 -0.346 RESID 43 (E): CA 58.361 58.361 56.422 1.940 RESID 43 (E): CB 29.234 29.234 28.941 0.293 RESID 43 (E): H 7.469 7.469 7.572 -0.103 RESID 44 (G): N 114.819 114.819 117.269 -2.450 RESID 44 (G): C 174.101 174.101 174.518 -0.417 RESID 44 (G): CA 45.625 45.625 46.122 -0.497 RESID 44 (G): H 9.014 9.014 8.706 0.308 RESID 45 (K): N 118.678 118.678 120.005 -1.327 RESID 45 (K): HA 4.689 4.689 4.484 0.205 RESID 45 (K): C 177.858 177.858 176.150 1.708 RESID 45 (K): CA 53.561 53.561 55.281 -1.720 RESID 45 (K): CB 33.441 33.441 33.733 -0.292 RESID 45 (K): H 7.932 7.932 7.360 0.572 RESID 46 (R): N 125.430 125.430 121.103 4.327 RESID 46 (R): HA 4.293 4.293 4.438 -0.145 RESID 46 (R): CA 55.779 55.779 55.192 0.587 RESID 46 (R): H 9.288 9.288 8.576 0.712 RESID 47 (L): N 124.205 124.205 124.433 -0.228 RESID 47 (L): HA 3.702 3.702 3.575 0.127 RESID 47 (L): C 178.476 178.476 178.948 -0.472 RESID 47 (L): CA 60.689 60.689 58.206 2.483 RESID 47 (L): H 8.320 8.320 8.939 -0.619 RESID 48 (L): N 115.874 115.874 119.293 -3.419 RESID 48 (L): HA 3.772 3.772 4.182 -0.410 RESID 48 (L): C 179.985 179.985 178.459 1.526 RESID 48 (L): CA 58.623 58.623 58.094 0.529 RESID 48 (L): H 8.587 8.587 8.076 0.511 RESID 49 (E): N 118.216 118.216 118.423 -0.207 RESID 49 (E): HA 4.108 4.108 3.948 0.160 RESID 49 (E): C 177.944 177.944 179.518 -1.574 RESID 49 (E): CA 58.418 58.418 59.419 -1.001 RESID 49 (E): H 6.964 6.964 7.895 -0.931 RESID 50 (R): N 119.674 119.674 119.236 0.438 RESID 50 (R): HA 3.917 3.917 4.240 -0.323 RESID 50 (R): CA 59.074 59.074 59.580 -0.506 RESID 50 (R): CB 29.011 29.011 29.994 -0.983 RESID 50 (R): H 7.991 7.991 8.410 -0.419 RESID 51 (H): N 117.056 117.056 117.934 -0.878 RESID 51 (H): HA 3.996 3.996 4.362 -0.366 RESID 51 (H): C 176.638 176.638 177.809 -1.171 RESID 51 (H): H 8.294 8.294 8.120 0.174 RESID 52 (R): N 120.626 120.626 119.818 0.808 RESID 52 (R): HA 4.218 4.218 4.109 0.109 RESID 52 (R): C 179.014 179.014 177.688 1.326 RESID 52 (R): CA 59.992 59.992 58.786 1.206 RESID 52 (R): CB 29.559 29.559 30.321 -0.762 RESID 52 (R): H 8.001 8.001 8.298 -0.297 RESID 53 (M): N 119.087 119.087 117.919 1.168 RESID 53 (M): HA 4.006 4.006 4.454 -0.448 RESID 53 (M): C 179.286 179.286 177.533 1.753 RESID 53 (M): CA 59.404 59.404 57.178 2.226 RESID 53 (M): CB 34.976 34.976 33.079 1.897 RESID 53 (M): H 8.162 8.162 7.676 0.486 RESID 54 (V): N 120.886 120.886 120.021 0.865 RESID 54 (V): HA 3.425 3.425 3.618 -0.193 RESID 54 (V): C 176.296 176.296 177.530 -1.234 RESID 54 (V): CA 66.833 66.833 66.034 0.799 RESID 54 (V): CB 31.444 31.444 32.120 -0.675 RESID 54 (V): H 7.790 7.790 8.059 -0.269 RESID 55 (N): N 116.881 116.881 117.069 -0.188 RESID 55 (N): HA 4.013 4.013 4.515 -0.502 RESID 55 (N): C 178.422 178.422 176.493 1.929 RESID 55 (N): CA 57.129 57.129 55.021 2.108 RESID 55 (N): CB 38.867 38.867 38.400 0.467 RESID 55 (N): H 8.032 8.032 8.082 -0.050 RESID 56 (A): N 121.164 121.164 122.251 -1.087 RESID 56 (A): HA 4.083 4.083 4.169 -0.086 RESID 56 (A): C 180.700 180.700 178.827 1.873 RESID 56 (A): CA 54.600 54.600 54.418 0.182 RESID 56 (A): CB 18.262 18.262 18.215 0.047 RESID 56 (A): H 8.578 8.578 7.792 0.786 RESID 57 (A): N 121.156 121.156 120.355 0.801 RESID 57 (A): HA 4.032 4.032 4.368 -0.336 RESID 57 (A): C 177.240 177.240 177.392 -0.152 RESID 57 (A): CA 54.087 54.087 53.771 0.316 RESID 57 (A): CB 18.462 18.462 18.913 -0.451 RESID 57 (A): H 7.609 7.609 7.417 0.192 RESID 58 (L): N 116.065 116.065 116.741 -0.676 RESID 58 (L): HA 4.895 4.895 4.949 -0.054 RESID 58 (L): C 176.446 176.446 177.220 -0.774 RESID 58 (L): CA 52.521 52.521 53.950 -1.429 RESID 58 (L): CB 42.753 42.753 42.846 -0.093 RESID 58 (L): H 6.995 6.995 7.583 -0.588 RESID 59 (E): N 120.288 120.288 121.546 -1.258 RESID 59 (E): HA 3.774 3.774 4.006 -0.232 RESID 59 (E): CA 60.736 60.736 60.068 0.668 RESID 59 (E): CB 30.007 30.007 29.701 0.305 RESID 59 (E): H 7.034 7.034 7.888 -0.854 RESID 60 (E): N 116.322 116.322 118.465 -2.143 RESID 60 (E): HA 4.030 4.030 4.127 -0.097 RESID 60 (E): C 179.270 179.270 177.913 1.357 RESID 60 (E): CA 58.693 58.693 58.946 -0.253 RESID 60 (E): CB 29.316 29.316 28.147 1.169 RESID 60 (E): H 8.622 8.622 8.667 -0.045 RESID 61 (E): N 121.506 121.506 119.754 1.752 RESID 61 (E): HA 3.890 3.890 4.072 -0.182 RESID 61 (E): C 179.010 179.010 177.988 1.022 RESID 61 (E): CA 60.962 60.962 59.157 1.805 RESID 61 (E): CB 28.475 28.475 29.153 -0.678 RESID 61 (E): H 8.946 8.946 7.929 1.017 RESID 62 (M): N 116.213 116.213 118.181 -1.968 RESID 62 (M): HA 4.312 4.312 4.221 0.091 RESID 62 (M): CA 56.302 56.302 57.462 -1.160 RESID 62 (M): CB 30.553 30.553 32.737 -2.184 RESID 62 (M): H 8.693 8.693 8.224 0.469 RESID 63 (K): N 116.969 116.969 115.595 1.374 RESID 63 (K): HA 4.085 4.085 4.199 -0.114 RESID 63 (K): C 177.541 177.541 177.751 -0.210 RESID 63 (K): CA 58.728 58.728 57.735 0.993 RESID 63 (K): CB 32.525 32.525 32.144 0.381 RESID 63 (K): H 7.470 7.470 7.523 -0.053 RESID 64 (E): N 115.556 115.556 120.201 -4.645 RESID 64 (E): HA 4.465 4.465 4.335 0.130 RESID 64 (E): C 175.679 175.679 176.636 -0.957 RESID 64 (E): CA 55.603 55.603 56.696 -1.093 RESID 64 (E): CB 32.270 32.270 30.592 1.678 RESID 64 (E): H 7.773 7.773 7.906 -0.133 RESID 65 (I): N 120.461 120.461 113.290 7.171 RESID 65 (I): HA 4.079 4.079 4.509 -0.430 RESID 65 (I): CA 61.708 61.708 59.018 2.690 RESID 65 (I): CB 40.082 40.082 39.796 0.286 RESID 65 (I): H 7.502 7.502 7.499 0.003 RESID 66 (H): N 125.683 125.683 119.658 6.025 RESID 66 (H): HA 4.545 4.545 4.728 -0.183 RESID 66 (H): CA 57.683 57.683 55.829 1.854 RESID 66 (H): CB 30.277 30.277 32.340 -2.063 RESID 66 (H): H 9.196 9.196 8.319 0.877 RESID 67 (A): N 120.229 120.229 120.810 -0.581 RESID 67 (A): HA 4.424 4.424 4.410 0.014 RESID 67 (A): C 173.834 173.834 174.853 -1.019 RESID 67 (A): CA 52.149 52.149 52.370 -0.221 RESID 67 (A): CB 21.441 21.441 21.360 0.080 RESID 67 (A): H 7.493 7.493 7.568 -0.075 RESID 68 (L): N 124.546 124.546 124.997 -0.451 RESID 68 (L): HA 4.994 4.994 5.099 -0.105 RESID 68 (L): C 175.157 175.157 175.792 -0.635 RESID 68 (L): CA 53.191 53.191 54.137 -0.946 RESID 68 (L): CB 44.768 44.768 45.005 -0.237 RESID 68 (L): H 8.557 8.557 8.220 0.337 RESID 69 (S): N 122.077 122.077 122.302 -0.225 RESID 69 (S): HA 4.677 4.677 4.598 0.079 RESID 69 (S): C 173.548 173.548 173.517 0.031 RESID 69 (S): CA 55.803 55.803 58.016 -2.213 RESID 69 (S): CB 63.549 63.549 63.638 -0.089 RESID 69 (S): H 8.854 8.854 9.196 -0.342 RESID 70 (I): N 129.143 129.143 129.265 -0.122 RESID 70 (I): HA 4.106 4.106 4.421 -0.315 RESID 70 (I): C 175.059 175.059 175.210 -0.151 RESID 70 (I): CA 60.633 60.633 60.319 0.313 RESID 70 (I): CB 36.427 36.427 37.693 -1.266 RESID 70 (I): H 8.922 8.922 8.680 0.242 RESID 71 (K): N 130.019 130.019 126.799 3.220 RESID 71 (K): HA 4.072 4.072 4.108 -0.036 RESID 71 (K): C 177.201 177.201 177.113 0.088 RESID 71 (K): CA 57.938 57.938 58.057 -0.119 RESID 71 (K): CB 33.426 33.426 32.781 0.645 RESID 71 (K): H 8.676 8.676 8.040 0.636 RESID 72 (K): N 113.659 113.659 119.687 -6.028 RESID 72 (K): HA 4.475 4.475 4.586 -0.111 RESID 72 (K): C 174.013 174.013 174.151 -0.138 RESID 72 (K): CA 55.964 55.964 55.516 0.448 RESID 72 (K): CB 37.694 37.694 35.083 2.611 RESID 72 (K): H 7.195 7.195 7.398 -0.203 RESID 73 (A): N 129.019 129.019 128.721 0.298 RESID 73 (A): HA 5.202 5.202 4.534 0.668 RESID 73 (A): C 175.410 175.410 175.479 -0.069 RESID 73 (A): CA 50.948 50.948 50.346 0.602 RESID 73 (A): CB 17.688 17.688 19.681 -1.994 RESID 73 (A): H 8.847 8.847 8.741 0.106 RESID 74 (Q): N 120.993 120.993 123.590 -2.597 RESID 74 (Q): HA 4.846 4.846 4.837 0.009 RESID 74 (Q): C 175.603 175.603 174.852 0.751 RESID 74 (Q): CA 54.773 54.773 54.511 0.262 RESID 74 (Q): CB 34.955 34.955 33.745 1.210 RESID 74 (Q): H 8.398 8.398 8.288 0.110 RESID 75 (T): N 111.917 111.917 113.462 -1.545 RESID 75 (T): HA 4.866 4.866 4.841 0.025 RESID 75 (T): CA 59.600 59.600 58.648 0.952 RESID 75 (T): H 8.920 8.920 8.399 0.521 RESID 76 (P): C 177.659 177.659 177.540 0.119 RESID 76 (P): CA 66.443 66.443 65.284 1.159 RESID 76 (P): CB 31.876 31.876 31.622 0.254 RESID 77 (Q): N 114.329 114.329 116.865 -2.536 RESID 77 (Q): HA 4.066 4.066 4.251 -0.185 RESID 77 (Q): C 177.630 177.630 177.392 0.238 RESID 77 (Q): CA 58.652 58.652 58.295 0.357 RESID 77 (Q): CB 28.238 28.238 27.973 0.266 RESID 77 (Q): H 8.481 8.481 8.559 -0.078 RESID 78 (Q): N 116.831 116.831 117.557 -0.726 RESID 78 (Q): HA 4.093 4.093 4.332 -0.239 RESID 78 (Q): C 176.403 176.403 177.175 -0.772 RESID 78 (Q): CA 57.293 57.293 57.457 -0.164 RESID 78 (Q): CB 30.974 30.974 29.631 1.343 RESID 78 (Q): H 7.503 7.503 7.943 -0.440 RESID 79 (W): N 120.561 120.561 121.045 -0.484 RESID 79 (W): HA 4.387 4.387 4.502 -0.115 RESID 79 (W): C 175.429 175.429 176.784 -1.355 RESID 79 (W): CA 58.561 58.561 58.906 -0.345 RESID 79 (W): CB 30.914 30.914 29.698 1.216 RESID 79 (W): H 7.668 7.668 8.445 -0.777 RESID 80 (K): N 120.883 120.883 118.412 2.471 RESID 80 (K): HA 4.200 4.200 4.241 -0.041 RESID 80 (K): CA 53.038 53.038 58.063 -5.025 RESID 80 (K): H 7.768 7.768 8.102 -0.334 RESID 82 (P): C 176.919 176.919 175.847 1.072 RESID 82 (P): CA 62.940 62.940 62.523 0.417 RESID 82 (P): CB 32.026 32.026 32.669 -0.643 RESID 83 (S): N 115.592 115.592 119.840 -4.248 RESID 83 (S): HA 4.315 4.315 4.659 -0.344 RESID 83 (S): C 174.665 174.665 173.943 0.722 RESID 83 (S): CA 58.162 58.162 58.044 0.118 RESID 83 (S): CB 63.831 63.831 63.535 0.296 RESID 83 (S): H 8.264 8.264 8.466 -0.202 RESID 84 (Q): N 122.131 122.131 120.105 2.026 RESID 84 (Q): HA 4.289 4.289 4.531 -0.242 RESID 84 (Q): C 175.598 175.598 175.876 -0.278 RESID 84 (Q): CA 55.851 55.851 56.093 -0.242 RESID 84 (Q): CB 29.619 29.619 29.304 0.315 RESID 84 (Q): H 8.430 8.430 8.145 0.285 RESID 85 (D): N 121.550 121.550 118.976 2.574 RESID 85 (D): HA 4.534 4.534 4.543 -0.009 RESID 85 (D): C 176.431 176.431 178.601 -2.170 RESID 85 (D): CA 54.424 54.424 56.419 -1.994 RESID 85 (D): CB 41.270 41.270 39.739 1.531 RESID 85 (D): H 8.307 8.307 8.735 -0.428 RESID 86 (S): N 116.617 116.617 118.195 -1.578 RESID 86 (S): HA 4.316 4.316 4.170 0.146 RESID 86 (S): C 174.590 174.590 175.382 -0.792 RESID 86 (S): CA 58.797 58.797 61.402 -2.605 RESID 86 (S): CB 63.667 63.667 62.638 1.029 RESID 86 (S): H 8.231 8.231 8.425 -0.194 RESID 87 (A): N 125.663 125.663 119.880 5.783 RESID 87 (A): HA 4.290 4.290 4.563 -0.273 RESID 87 (A): C 178.018 178.018 177.722 0.296 RESID 87 (A): CA 52.952 52.952 52.506 0.446 RESID 87 (A): CB 19.117 19.117 18.040 1.077 RESID 87 (A): H 8.312 8.312 7.814 0.498 RESID 88 (T): N 112.987 112.987 114.864 -1.877 RESID 88 (T): HA 4.221 4.221 4.250 -0.029 RESID 88 (T): C 174.488 174.488 175.171 -0.683 RESID 88 (T): CA 62.115 62.115 65.789 -3.674 RESID 88 (T): CB 69.626 69.626 69.284 0.342 RESID 88 (T): H 7.997 7.997 7.579 0.418 RESID 89 (L): N 124.655 124.655 118.681 5.974 RESID 89 (L): HA 4.356 4.356 4.702 -0.346 RESID 89 (L): C 177.367 177.367 175.965 1.402 RESID 89 (L): CA 55.263 55.263 55.002 0.262 RESID 89 (L): CB 42.492 42.492 43.485 -0.993 RESID 89 (L): H 8.119 8.119 7.468 0.651 RESID 90 (T): N 115.527 115.527 112.786 2.741 RESID 90 (T): HA 4.261 4.261 3.868 0.393 RESID 90 (T): CA 61.707 61.707 63.982 -2.275 RESID 90 (T): CB 69.825 69.825 67.228 2.597 RESID 90 (T): H 8.086 8.086 7.836 0.250 RESID 91 (K): N 123.923 123.923 118.842 5.081 RESID 91 (K): HA 4.293 4.293 4.485 -0.192 RESID 91 (K): C 175.949 175.949 176.022 -0.073 RESID 91 (K): CA 56.164 56.164 55.889 0.275 RESID 91 (K): CB 33.259 33.259 33.749 -0.490 RESID 91 (K): H 8.272 8.272 7.652 0.620 RESID 92 (D): N 122.237 122.237 118.189 4.048 RESID 92 (D): HA 4.510 4.510 4.317 0.193 RESID 92 (D): C 174.733 174.733 174.713 0.020 RESID 92 (D): CA 54.535 54.535 54.703 -0.168 RESID 92 (D): CB 41.111 41.111 40.166 0.945 RESID 92 (D): H 8.340 8.340 8.080 0.260 N HA C CA CB H RESID 3 (T): -7.024 0.019 1.356 -1.899 ----- -0.562 RESID 4 (K): -1.872 -0.555 -0.022 0.921 0.758 0.195 RESID 5 (E): 0.591 -0.116 0.817 1.379 -0.584 0.083 RESID 6 (Q): 3.494 -0.186 0.147 0.371 0.890 0.254 RESID 7 (V): -1.106 -0.438 -0.148 0.690 0.803 0.109 RESID 8 (E): -3.392 -0.386 -4.041 0.336 0.888 0.464 RESID 9 (A): 4.308 0.177 -1.737 0.915 ----- 0.681 RESID 10 (S): 1.891 0.162 -1.051 -0.099 ----- 0.699 RESID 11 (L): -3.616 -0.264 0.425 0.248 0.913 -0.639 RESID 12 (T): 2.771 -0.477 0.684 0.779 0.379 0.614 RESID 13 (S): -0.571 -0.279 0.534 0.775 -0.180 0.539 RESID 14 (K): -3.747 -0.003 0.332 -0.244 0.721 -0.475 RESID 15 (L): -1.959 -0.090 ----- 0.933 0.218 -0.118 RESID 16 (K): -0.517 -0.051 ----- -0.285 ----- -0.060 RESID 17 (P): ----- ----- 1.289 -0.466 2.740 ----- RESID 18 (I): -3.376 0.186 -1.113 -1.384 0.137 -0.076 RESID 19 (H): -1.231 -0.263 -1.250 0.956 1.859 -0.829 RESID 20 (L): 1.883 0.028 -2.281 -0.199 3.205 -0.331 RESID 21 (E): 0.438 -0.039 -0.834 1.514 2.584 0.381 RESID 22 (V): 6.173 -0.180 -2.016 0.851 0.571 0.364 RESID 23 (I): -2.122 0.245 -0.417 -0.072 5.586 -0.041 RESID 24 (D): -1.664 0.160 1.210 -1.480 -0.029 0.876 RESID 25 (I): -1.718 0.388 -0.004 -0.301 -2.111 0.267 RESID 26 (S): 4.819 0.302 1.525 -1.430 2.247 1.370 RESID 27 (G): 2.536 ----- 1.716 1.522 ----- -0.265 RESID 28 (G): -2.202 ----- 3.684 -0.010 ----- 0.071 RESID 29 (C): -1.840 -0.009 ----- -0.446 -0.445 -0.068 RESID 30 (G): 3.617 ----- -0.385 1.288 ----- 0.903 RESID 31 (S): -7.392 0.580 0.788 -1.146 1.096 -0.035 RESID 32 (S): -5.247 0.367 3.502 0.093 -2.809 -0.282 RESID 33 (F): -4.535 0.612 -0.547 -0.332 1.165 -1.154 RESID 34 (E): -0.916 0.628 0.750 -0.704 2.573 0.834 RESID 35 (V): -8.577 0.474 0.576 -0.282 0.752 -0.374 RESID 36 (E): -4.772 0.285 -0.632 0.245 2.355 0.185 RESID 37 (V): -0.657 -1.021 -2.095 1.461 0.154 -0.689 RESID 38 (V): 4.999 -0.044 1.062 -1.389 1.073 -0.273 RESID 39 (S): -1.731 0.016 0.948 0.431 -1.573 0.284 RESID 40 (E): 8.013 0.122 0.906 -0.105 0.459 0.923 RESID 41 (Q): 0.190 -0.207 1.064 0.692 0.114 0.411 RESID 42 (F): -3.114 -0.219 0.050 -0.214 -1.375 -0.719 RESID 43 (E): -0.757 -0.346 ----- 1.940 0.293 -0.103 RESID 44 (G): -2.450 ----- -0.417 -0.497 ----- 0.308 RESID 45 (K): -1.327 0.205 1.708 -1.720 -0.292 0.572 RESID 46 (R): 4.327 -0.145 ----- 0.587 ----- 0.712 RESID 47 (L): -0.228 0.127 -0.472 2.483 ----- -0.619 RESID 48 (L): -3.419 -0.410 1.526 0.529 ----- 0.511 RESID 49 (E): -0.207 0.160 -1.574 -1.001 ----- -0.931 RESID 50 (R): 0.438 -0.323 ----- -0.506 -0.983 -0.419 RESID 51 (H): -0.878 -0.366 -1.171 ----- ----- 0.174 RESID 52 (R): 0.808 0.109 1.326 1.206 -0.762 -0.297 RESID 53 (M): 1.168 -0.448 1.753 2.226 1.897 0.486 RESID 54 (V): 0.865 -0.193 -1.234 0.799 -0.675 -0.269 RESID 55 (N): -0.188 -0.502 1.929 2.108 0.467 -0.050 RESID 56 (A): -1.087 -0.086 1.873 0.182 0.047 0.786 RESID 57 (A): 0.801 -0.336 -0.152 0.316 -0.451 0.192 RESID 58 (L): -0.676 -0.054 -0.774 -1.429 -0.093 -0.588 RESID 59 (E): -1.258 -0.232 ----- 0.668 0.305 -0.854 RESID 60 (E): -2.143 -0.097 1.357 -0.253 1.169 -0.045 RESID 61 (E): 1.752 -0.182 1.022 1.805 -0.678 1.017 RESID 62 (M): -1.968 0.091 ----- -1.160 -2.184 0.469 RESID 63 (K): 1.374 -0.114 -0.210 0.993 0.381 -0.053 RESID 64 (E): -4.645 0.130 -0.957 -1.093 1.678 -0.133 RESID 65 (I): 7.171 -0.430 ----- 2.690 0.286 0.003 RESID 66 (H): 6.025 -0.183 ----- 1.854 -2.063 0.877 RESID 67 (A): -0.581 0.014 -1.019 -0.221 0.080 -0.075 RESID 68 (L): -0.451 -0.105 -0.635 -0.946 -0.237 0.337 RESID 69 (S): -0.225 0.079 0.031 -2.213 -0.089 -0.342 RESID 70 (I): -0.122 -0.315 -0.151 0.313 -1.266 0.242 RESID 71 (K): 3.220 -0.036 0.088 -0.119 0.645 0.636 RESID 72 (K): -6.028 -0.111 -0.138 0.448 2.611 -0.203 RESID 73 (A): 0.298 0.668 -0.069 0.602 -1.994 0.106 RESID 74 (Q): -2.597 0.009 0.751 0.262 1.210 0.110 RESID 75 (T): -1.545 0.025 ----- 0.952 ----- 0.521 RESID 76 (P): ----- ----- 0.119 1.159 0.254 ----- RESID 77 (Q): -2.536 -0.185 0.238 0.357 0.266 -0.078 RESID 78 (Q): -0.726 -0.239 -0.772 -0.164 1.343 -0.440 RESID 79 (W): -0.484 -0.115 -1.355 -0.345 1.216 -0.777 RESID 80 (K): 2.471 -0.041 ----- -5.025 ----- -0.334 RESID 82 (P): ----- ----- 1.072 0.417 -0.643 ----- RESID 83 (S): -4.248 -0.344 0.722 0.118 0.296 -0.202 RESID 84 (Q): 2.026 -0.242 -0.278 -0.242 0.315 0.285 RESID 85 (D): 2.574 -0.009 -2.170 -1.994 1.531 -0.428 RESID 86 (S): -1.578 0.146 -0.792 -2.605 1.029 -0.194 RESID 87 (A): 5.783 -0.273 0.296 0.446 1.077 0.498 RESID 88 (T): -1.877 -0.029 -0.683 -3.674 0.342 0.418 RESID 89 (L): 5.974 -0.346 1.402 0.262 -0.993 0.651 RESID 90 (T): 2.741 0.393 ----- -2.275 2.597 0.250 RESID 91 (K): 5.081 -0.192 -0.073 0.275 -0.490 0.620 RESID 92 (D): 4.048 0.193 0.020 -0.168 0.945 0.260 DATA CS_STAT_INFO N RMS: 3.331 ppm Count: 87 Average Difference: 0.210 +/- 3.343 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 90 Average Difference: 0.058 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.269 ppm Count: 77 Average Difference: -0.098 +/- 1.274 ppm DATA CS_STAT_INFO CA RMS: 1.271 ppm Count: 89 Average Difference: -0.013 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 75 Average Difference: -0.443 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 87 Average Difference: -0.085 +/- 0.506 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 125.123 -4.661 RESID 2 (V): HA 4.508 4.508 4.557 -0.049 RESID 2 (V): C 174.797 174.797 173.716 1.081 RESID 2 (V): CA 61.285 61.285 61.357 -0.072 RESID 2 (V): CB 33.821 33.821 35.934 -2.113 RESID 2 (V): H 8.729 8.729 8.426 0.303 RESID 3 (T): N 113.531 113.531 115.476 -1.945 RESID 3 (T): HA 4.794 4.794 4.776 0.018 RESID 3 (T): C 175.419 175.419 175.062 0.357 RESID 3 (T): CA 59.466 59.466 60.276 -0.810 RESID 3 (T): H 7.740 7.740 8.193 -0.453 RESID 4 (K): N 121.981 121.981 121.309 0.672 RESID 4 (K): HA 3.437 3.437 3.453 -0.016 RESID 4 (K): C 177.186 177.186 177.552 -0.366 RESID 4 (K): CA 59.716 59.716 58.561 1.155 RESID 4 (K): CB 33.210 33.210 31.564 1.646 RESID 4 (K): H 9.168 9.168 8.829 0.339 RESID 5 (E): N 117.723 117.723 118.072 -0.349 RESID 5 (E): HA 4.052 4.052 4.077 -0.025 RESID 5 (E): C 179.351 179.351 178.818 0.533 RESID 5 (E): CA 60.508 60.508 59.400 1.108 RESID 5 (E): CB 28.394 28.394 28.843 -0.449 RESID 5 (E): H 8.835 8.835 8.733 0.102 RESID 6 (Q): N 122.133 122.133 117.757 4.376 RESID 6 (Q): HA 4.009 4.009 4.191 -0.182 RESID 6 (Q): C 178.109 178.109 178.096 0.013 RESID 6 (Q): CA 58.878 58.878 58.211 0.667 RESID 6 (Q): CB 28.873 28.873 28.078 0.795 RESID 6 (Q): H 7.867 7.867 7.656 0.211 RESID 7 (V): N 120.130 120.130 121.179 -1.049 RESID 7 (V): HA 3.137 3.137 3.593 -0.456 RESID 7 (V): C 177.807 177.807 177.941 -0.134 RESID 7 (V): CA 66.513 66.513 66.006 0.507 RESID 7 (V): CB 31.241 31.241 30.509 0.731 RESID 7 (V): H 7.447 7.447 7.303 0.144 RESID 8 (E): N 117.342 117.342 120.072 -2.730 RESID 8 (E): HA 3.570 3.570 3.877 -0.307 RESID 8 (E): C 174.166 174.166 178.620 -4.454 RESID 8 (E): CA 59.699 59.699 59.872 -0.173 RESID 8 (E): CB 29.844 29.844 28.943 0.901 RESID 8 (E): H 8.529 8.529 8.331 0.198 RESID 9 (A): N 124.344 124.344 120.483 3.861 RESID 9 (A): HA 4.420 4.420 4.133 0.287 RESID 9 (A): C 177.996 177.996 179.163 -1.167 RESID 9 (A): CA 55.523 55.523 54.737 0.786 RESID 9 (A): H 8.301 8.301 7.584 0.717 RESID 10 (S): N 117.198 117.198 115.562 1.636 RESID 10 (S): HA 4.374 4.374 4.289 0.085 RESID 10 (S): C 175.219 175.219 176.691 -1.472 RESID 10 (S): CA 62.207 62.207 61.456 0.751 RESID 10 (S): H 8.303 8.303 7.697 0.606 RESID 11 (L): N 118.287 118.287 121.263 -2.976 RESID 11 (L): HA 3.814 3.814 4.147 -0.333 RESID 11 (L): C 179.247 179.247 179.079 0.168 RESID 11 (L): CA 58.209 58.209 57.995 0.214 RESID 11 (L): CB 42.528 42.528 41.337 1.191 RESID 11 (L): H 7.973 7.973 8.680 -0.707 RESID 12 (T): N 116.416 116.416 113.456 2.960 RESID 12 (T): HA 3.530 3.530 4.053 -0.523 RESID 12 (T): C 176.464 176.464 175.866 0.598 RESID 12 (T): CA 67.016 67.016 66.103 0.913 RESID 12 (T): CB 68.586 68.586 68.124 0.462 RESID 12 (T): H 8.440 8.440 7.687 0.753 RESID 13 (S): N 115.144 115.144 116.852 -1.708 RESID 13 (S): HA 4.105 4.105 4.411 -0.306 RESID 13 (S): C 176.285 176.285 175.343 0.942 RESID 13 (S): CA 61.032 61.032 61.007 0.025 RESID 13 (S): CB 63.045 63.045 63.502 -0.457 RESID 13 (S): H 8.022 8.022 7.526 0.496 RESID 14 (K): N 116.028 116.028 120.902 -4.874 RESID 14 (K): HA 4.310 4.310 4.305 0.005 RESID 14 (K): C 178.041 178.041 177.830 0.211 RESID 14 (K): CA 57.842 57.842 57.674 0.168 RESID 14 (K): CB 33.857 33.857 32.729 1.128 RESID 14 (K): H 7.466 7.466 8.015 -0.549 RESID 15 (L): N 114.405 114.405 116.834 -2.429 RESID 15 (L): HA 4.419 4.419 4.420 -0.001 RESID 15 (L): CA 53.924 53.924 53.294 0.630 RESID 15 (L): CB 42.360 42.360 42.126 0.235 RESID 15 (L): H 7.842 7.842 7.985 -0.143 RESID 16 (K): N 116.513 116.513 116.849 -0.336 RESID 16 (K): HA 4.120 4.120 4.148 -0.028 RESID 16 (K): CA 56.297 56.297 56.518 -0.221 RESID 16 (K): H 7.421 7.421 7.357 0.064 RESID 17 (P): C 177.159 177.159 175.791 1.368 RESID 17 (P): CA 62.895 62.895 63.426 -0.531 RESID 17 (P): CB 33.307 33.307 30.621 2.686 RESID 18 (I): N 116.671 116.671 120.435 -3.764 RESID 18 (I): HA 4.294 4.294 4.083 0.211 RESID 18 (I): C 175.085 175.085 176.282 -1.197 RESID 18 (I): CA 61.027 61.027 62.416 -1.389 RESID 18 (I): CB 39.016 39.016 38.716 0.300 RESID 18 (I): H 7.917 7.917 7.932 -0.015 RESID 19 (H): N 117.574 117.574 119.172 -1.598 RESID 19 (H): HA 4.442 4.442 4.761 -0.319 RESID 19 (H): C 171.727 171.727 173.070 -1.343 RESID 19 (H): CA 56.374 56.374 55.273 1.101 RESID 19 (H): CB 32.559 32.559 30.986 1.573 RESID 19 (H): H 6.968 6.968 7.862 -0.894 RESID 20 (L): N 128.803 128.803 127.372 1.431 RESID 20 (L): HA 4.806 4.806 5.350 -0.544 RESID 20 (L): C 173.636 173.636 175.524 -1.888 RESID 20 (L): CA 53.424 53.424 53.945 -0.521 RESID 20 (L): CB 45.564 45.564 45.048 0.516 RESID 20 (L): H 7.928 7.928 8.326 -0.398 RESID 21 (E): N 125.639 125.639 125.981 -0.342 RESID 21 (E): HA 4.510 4.510 4.591 -0.081 RESID 21 (E): C 174.143 174.143 174.737 -0.594 RESID 21 (E): CA 55.709 55.709 54.872 0.837 RESID 21 (E): CB 33.593 33.593 31.544 2.049 RESID 21 (E): H 8.703 8.703 8.377 0.326 RESID 22 (V): N 126.675 126.675 120.729 5.946 RESID 22 (V): HA 4.617 4.617 5.289 -0.672 RESID 22 (V): C 173.843 173.843 174.247 -0.404 RESID 22 (V): CA 61.359 61.359 60.056 1.303 RESID 22 (V): CB 33.671 33.671 32.637 1.034 RESID 22 (V): H 8.936 8.936 8.622 0.314 RESID 23 (I): N 126.078 126.078 127.524 -1.446 RESID 23 (I): HA 4.473 4.473 4.446 0.027 RESID 23 (I): C 175.007 175.007 174.747 0.260 RESID 23 (I): CA 59.446 59.446 59.825 -0.379 RESID 23 (I): CB 41.237 41.237 38.911 2.326 RESID 23 (I): H 9.099 9.099 8.510 0.589 RESID 24 (D): N 127.026 127.026 129.237 -2.211 RESID 24 (D): HA 4.610 4.610 4.825 -0.215 RESID 24 (D): C 176.888 176.888 176.783 0.105 RESID 24 (D): CA 53.864 53.864 55.524 -1.660 RESID 24 (D): CB 41.032 41.032 41.253 -0.221 RESID 24 (D): H 9.152 9.152 8.921 0.231 RESID 25 (I): N 123.148 123.148 122.727 0.421 RESID 25 (I): HA 4.592 4.592 4.576 0.016 RESID 25 (I): C 175.765 175.765 175.478 0.287 RESID 25 (I): CA 61.112 61.112 60.319 0.793 RESID 25 (I): CB 36.913 36.913 37.987 -1.074 RESID 25 (I): H 7.915 7.915 7.989 -0.074 RESID 26 (S): N 119.373 119.373 115.325 4.048 RESID 26 (S): HA 4.520 4.520 4.737 -0.217 RESID 26 (S): C 175.488 175.488 174.842 0.646 RESID 26 (S): CA 58.030 58.030 58.350 -0.320 RESID 26 (S): CB 64.605 64.605 65.120 -0.515 RESID 26 (S): H 9.175 9.175 8.738 0.437 RESID 27 (G): N 111.902 111.902 109.753 2.149 RESID 27 (G): C 175.418 175.418 172.839 2.579 RESID 27 (G): CA 46.435 46.435 45.448 0.987 RESID 27 (G): H 8.417 8.417 7.772 0.645 RESID 28 (G): N 106.936 106.936 108.493 -1.557 RESID 28 (G): C 177.627 177.627 174.727 2.900 RESID 28 (G): CA 45.628 45.628 45.751 -0.123 RESID 28 (G): H 7.864 7.864 8.378 -0.514 RESID 29 (C): N 116.829 116.829 118.886 -2.057 RESID 29 (C): HA 4.363 4.363 4.626 -0.263 RESID 29 (C): CA 59.440 59.440 60.180 -0.740 RESID 29 (C): CB 27.858 27.858 28.563 -0.705 RESID 29 (C): H 7.380 7.380 8.030 -0.650 RESID 30 (G): N 111.626 111.626 108.491 3.135 RESID 30 (G): C 173.383 173.383 174.448 -1.065 RESID 30 (G): CA 46.086 46.086 44.935 1.151 RESID 30 (G): H 8.965 8.965 8.148 0.817 RESID 31 (S): N 111.735 111.735 117.676 -5.941 RESID 31 (S): HA 4.639 4.639 3.870 0.769 RESID 31 (S): C 174.246 174.246 173.516 0.730 RESID 31 (S): CA 58.203 58.203 59.356 -1.153 RESID 31 (S): CB 64.459 64.459 63.042 1.417 RESID 31 (S): H 8.220 8.220 7.715 0.505 RESID 32 (S): N 116.259 116.259 121.789 -5.530 RESID 32 (S): HA 5.346 5.346 4.880 0.466 RESID 32 (S): C 176.363 176.363 171.972 4.391 RESID 32 (S): CA 57.400 57.400 57.599 -0.199 RESID 32 (S): CB 62.866 62.866 64.655 -1.789 RESID 32 (S): H 7.253 7.253 8.182 -0.929 RESID 33 (F): N 118.533 118.533 124.926 -6.393 RESID 33 (F): HA 5.656 5.656 4.831 0.825 RESID 33 (F): C 174.163 174.163 175.020 -0.857 RESID 33 (F): CA 56.382 56.382 55.666 0.716 RESID 33 (F): CB 44.450 44.450 41.847 2.603 RESID 33 (F): H 7.995 7.995 9.102 -1.107 RESID 34 (E): N 122.301 122.301 123.701 -1.400 RESID 34 (E): HA 5.560 5.560 4.802 0.758 RESID 34 (E): C 175.902 175.902 175.517 0.385 RESID 34 (E): CA 54.376 54.376 55.133 -0.757 RESID 34 (E): CB 33.543 33.543 29.482 4.061 RESID 34 (E): H 9.436 9.436 8.631 0.805 RESID 35 (V): N 118.350 118.350 126.432 -8.082 RESID 35 (V): HA 5.369 5.369 4.597 0.772 RESID 35 (V): C 174.616 174.616 174.475 0.141 RESID 35 (V): CA 59.364 59.364 60.133 -0.769 RESID 35 (V): CB 36.178 36.178 34.060 2.118 RESID 35 (V): H 8.784 8.784 8.682 0.102 RESID 36 (E): N 123.537 123.537 129.154 -5.617 RESID 36 (E): HA 4.969 4.969 4.742 0.227 RESID 36 (E): C 174.745 174.745 175.265 -0.520 RESID 36 (E): CA 55.191 55.191 54.221 0.970 RESID 36 (E): CB 33.086 33.086 30.367 2.719 RESID 36 (E): H 8.859 8.859 8.604 0.255 RESID 37 (V): N 120.272 120.272 126.545 -6.273 RESID 37 (V): HA 4.612 4.612 5.105 -0.493 RESID 37 (V): C 172.679 172.679 174.989 -2.310 RESID 37 (V): CA 60.290 60.290 61.043 -0.753 RESID 37 (V): CB 35.021 35.021 34.592 0.430 RESID 37 (V): H 8.497 8.497 9.044 -0.547 RESID 38 (V): N 127.971 127.971 127.979 -0.008 RESID 38 (V): HA 5.257 5.257 5.178 0.079 RESID 38 (V): C 175.842 175.842 174.710 1.132 RESID 38 (V): CA 59.474 59.474 61.036 -1.562 RESID 38 (V): CB 33.115 33.115 32.088 1.027 RESID 38 (V): H 8.169 8.169 8.714 -0.545 RESID 39 (S): N 117.426 117.426 119.643 -2.217 RESID 39 (S): HA 4.821 4.821 4.694 0.127 RESID 39 (S): C 175.323 175.323 174.204 1.119 RESID 39 (S): CA 55.888 55.888 55.732 0.156 RESID 39 (S): CB 64.183 64.183 65.339 -1.156 RESID 39 (S): H 8.304 8.304 7.947 0.357 RESID 40 (E): N 131.571 131.571 122.767 8.804 RESID 40 (E): HA 4.119 4.119 4.010 0.109 RESID 40 (E): C 177.887 177.887 177.100 0.787 RESID 40 (E): CA 58.681 58.681 58.636 0.045 RESID 40 (E): CB 29.630 29.630 29.104 0.526 RESID 40 (E): H 9.911 9.911 9.000 0.911 RESID 41 (Q): N 117.534 117.534 117.538 -0.004 RESID 41 (Q): HA 3.984 3.984 4.158 -0.174 RESID 41 (Q): C 176.391 176.391 175.565 0.826 RESID 41 (Q): CA 57.443 57.443 57.150 0.293 RESID 41 (Q): CB 27.903 27.903 27.904 -0.001 RESID 41 (Q): H 8.219 8.219 7.881 0.338 RESID 42 (F): N 113.224 113.224 116.121 -2.897 RESID 42 (F): HA 4.526 4.526 4.748 -0.222 RESID 42 (F): C 175.064 175.064 174.972 0.092 RESID 42 (F): CA 54.139 54.139 54.394 -0.255 RESID 42 (F): CB 37.636 37.636 38.895 -1.260 RESID 42 (F): H 6.894 6.894 7.735 -0.841 RESID 43 (E): N 121.136 121.136 121.730 -0.594 RESID 43 (E): HA 3.967 3.967 4.347 -0.380 RESID 43 (E): CA 58.361 58.361 56.275 2.086 RESID 43 (E): CB 29.234 29.234 29.201 0.033 RESID 43 (E): H 7.469 7.469 7.536 -0.067 RESID 44 (G): N 114.819 114.819 117.426 -2.607 RESID 44 (G): C 174.101 174.101 174.303 -0.202 RESID 44 (G): CA 45.625 45.625 46.147 -0.522 RESID 44 (G): H 9.014 9.014 8.788 0.226 RESID 45 (K): N 118.678 118.678 120.192 -1.514 RESID 45 (K): HA 4.689 4.689 4.571 0.118 RESID 45 (K): C 177.858 177.858 176.007 1.851 RESID 45 (K): CA 53.561 53.561 54.714 -1.153 RESID 45 (K): CB 33.441 33.441 34.158 -0.717 RESID 45 (K): H 7.932 7.932 7.389 0.543 RESID 46 (R): N 125.430 125.430 120.655 4.775 RESID 46 (R): HA 4.293 4.293 4.475 -0.182 RESID 46 (R): CA 55.779 55.779 54.721 1.058 RESID 46 (R): H 9.288 9.288 8.532 0.756 RESID 47 (L): N 124.205 124.205 124.113 0.092 RESID 47 (L): HA 3.702 3.702 3.553 0.149 RESID 47 (L): C 178.476 178.476 178.496 -0.020 RESID 47 (L): CA 60.689 60.689 58.528 2.161 RESID 47 (L): H 8.320 8.320 8.866 -0.546 RESID 48 (L): N 115.874 115.874 117.732 -1.858 RESID 48 (L): HA 3.772 3.772 4.057 -0.285 RESID 48 (L): C 179.985 179.985 179.251 0.734 RESID 48 (L): CA 58.623 58.623 57.932 0.691 RESID 48 (L): H 8.587 8.587 8.044 0.543 RESID 49 (E): N 118.216 118.216 118.783 -0.567 RESID 49 (E): HA 4.108 4.108 4.019 0.089 RESID 49 (E): C 177.944 177.944 179.496 -1.552 RESID 49 (E): CA 58.418 58.418 59.185 -0.768 RESID 49 (E): H 6.964 6.964 8.018 -1.054 RESID 50 (R): N 119.674 119.674 119.520 0.154 RESID 50 (R): HA 3.917 3.917 4.264 -0.347 RESID 50 (R): CA 59.074 59.074 59.630 -0.556 RESID 50 (R): CB 29.011 29.011 30.041 -1.030 RESID 50 (R): H 7.991 7.991 8.418 -0.427 RESID 51 (H): N 117.056 117.056 118.216 -1.160 RESID 51 (H): HA 3.996 3.996 4.366 -0.370 RESID 51 (H): C 176.638 176.638 177.833 -1.195 RESID 51 (H): H 8.294 8.294 8.173 0.121 RESID 52 (R): N 120.626 120.626 120.058 0.568 RESID 52 (R): HA 4.218 4.218 4.128 0.090 RESID 52 (R): C 179.014 179.014 177.643 1.371 RESID 52 (R): CA 59.992 59.992 58.620 1.371 RESID 52 (R): CB 29.559 29.559 30.126 -0.567 RESID 52 (R): H 8.001 8.001 8.521 -0.520 RESID 53 (M): N 119.087 119.087 117.720 1.367 RESID 53 (M): HA 4.006 4.006 4.499 -0.493 RESID 53 (M): C 179.286 179.286 178.114 1.172 RESID 53 (M): CA 59.404 59.404 57.178 2.226 RESID 53 (M): CB 34.976 34.976 32.998 1.978 RESID 53 (M): H 8.162 8.162 7.659 0.503 RESID 54 (V): N 120.886 120.886 120.072 0.814 RESID 54 (V): HA 3.425 3.425 3.735 -0.310 RESID 54 (V): C 176.296 176.296 177.753 -1.457 RESID 54 (V): CA 66.833 66.833 65.965 0.868 RESID 54 (V): CB 31.444 31.444 32.002 -0.558 RESID 54 (V): H 7.790 7.790 8.193 -0.403 RESID 55 (N): N 116.881 116.881 117.606 -0.725 RESID 55 (N): HA 4.013 4.013 4.504 -0.491 RESID 55 (N): C 178.422 178.422 176.607 1.815 RESID 55 (N): CA 57.129 57.129 55.256 1.873 RESID 55 (N): CB 38.867 38.867 38.422 0.445 RESID 55 (N): H 8.032 8.032 8.385 -0.353 RESID 56 (A): N 121.164 121.164 122.122 -0.958 RESID 56 (A): HA 4.083 4.083 4.157 -0.074 RESID 56 (A): C 180.700 180.700 178.733 1.967 RESID 56 (A): CA 54.600 54.600 54.416 0.184 RESID 56 (A): CB 18.262 18.262 18.348 -0.086 RESID 56 (A): H 8.578 8.578 7.764 0.814 RESID 57 (A): N 121.156 121.156 119.225 1.931 RESID 57 (A): HA 4.032 4.032 4.433 -0.401 RESID 57 (A): C 177.240 177.240 177.304 -0.064 RESID 57 (A): CA 54.087 54.087 53.901 0.186 RESID 57 (A): CB 18.462 18.462 19.392 -0.930 RESID 57 (A): H 7.609 7.609 7.588 0.021 RESID 58 (L): N 116.065 116.065 116.572 -0.507 RESID 58 (L): HA 4.895 4.895 4.990 -0.095 RESID 58 (L): C 176.446 176.446 177.702 -1.256 RESID 58 (L): CA 52.521 52.521 54.715 -2.194 RESID 58 (L): CB 42.753 42.753 42.030 0.723 RESID 58 (L): H 6.995 6.995 7.462 -0.467 RESID 59 (E): N 120.288 120.288 122.042 -1.754 RESID 59 (E): HA 3.774 3.774 3.960 -0.186 RESID 59 (E): CA 60.736 60.736 60.330 0.406 RESID 59 (E): CB 30.007 30.007 29.616 0.390 RESID 59 (E): H 7.034 7.034 7.943 -0.909 RESID 60 (E): N 116.322 116.322 117.819 -1.497 RESID 60 (E): HA 4.030 4.030 4.098 -0.068 RESID 60 (E): C 179.270 179.270 178.670 0.600 RESID 60 (E): CA 58.693 58.693 59.137 -0.444 RESID 60 (E): CB 29.316 29.316 28.183 1.133 RESID 60 (E): H 8.622 8.622 8.684 -0.062 RESID 61 (E): N 121.506 121.506 120.276 1.230 RESID 61 (E): HA 3.890 3.890 4.130 -0.240 RESID 61 (E): C 179.010 179.010 178.293 0.717 RESID 61 (E): CA 60.962 60.962 59.164 1.798 RESID 61 (E): CB 28.475 28.475 29.023 -0.548 RESID 61 (E): H 8.946 8.946 8.213 0.733 RESID 62 (M): N 116.213 116.213 117.027 -0.814 RESID 62 (M): HA 4.312 4.312 4.129 0.183 RESID 62 (M): CA 56.302 56.302 58.976 -2.674 RESID 62 (M): CB 30.553 30.553 32.642 -2.089 RESID 62 (M): H 8.693 8.693 8.082 0.611 RESID 63 (K): N 116.969 116.969 116.118 0.851 RESID 63 (K): HA 4.085 4.085 4.149 -0.064 RESID 63 (K): C 177.541 177.541 177.873 -0.332 RESID 63 (K): CA 58.728 58.728 58.110 0.618 RESID 63 (K): CB 32.525 32.525 32.364 0.161 RESID 63 (K): H 7.470 7.470 7.511 -0.041 RESID 64 (E): N 115.556 115.556 118.254 -2.698 RESID 64 (E): HA 4.465 4.465 4.318 0.147 RESID 64 (E): C 175.679 175.679 176.626 -0.947 RESID 64 (E): CA 55.603 55.603 56.980 -1.377 RESID 64 (E): CB 32.270 32.270 31.178 1.092 RESID 64 (E): H 7.773 7.773 7.674 0.099 RESID 65 (I): N 120.461 120.461 113.984 6.477 RESID 65 (I): HA 4.079 4.079 4.117 -0.038 RESID 65 (I): CA 61.708 61.708 59.212 2.496 RESID 65 (I): CB 40.082 40.082 40.375 -0.293 RESID 65 (I): H 7.502 7.502 7.486 0.016 RESID 66 (H): N 125.683 125.683 116.935 8.748 RESID 66 (H): HA 4.545 4.545 4.731 -0.186 RESID 66 (H): CA 57.683 57.683 55.777 1.906 RESID 66 (H): CB 30.277 30.277 31.388 -1.111 RESID 66 (H): H 9.196 9.196 7.856 1.340 RESID 67 (A): N 120.229 120.229 120.362 -0.133 RESID 67 (A): HA 4.424 4.424 4.438 -0.014 RESID 67 (A): C 173.834 173.834 174.626 -0.792 RESID 67 (A): CA 52.149 52.149 52.133 0.016 RESID 67 (A): CB 21.441 21.441 21.091 0.350 RESID 67 (A): H 7.493 7.493 7.779 -0.286 RESID 68 (L): N 124.546 124.546 124.552 -0.006 RESID 68 (L): HA 4.994 4.994 5.330 -0.336 RESID 68 (L): C 175.157 175.157 176.345 -1.188 RESID 68 (L): CA 53.191 53.191 54.035 -0.844 RESID 68 (L): CB 44.768 44.768 44.776 -0.008 RESID 68 (L): H 8.557 8.557 8.882 -0.325 RESID 69 (S): N 122.077 122.077 123.032 -0.955 RESID 69 (S): HA 4.677 4.677 4.567 0.110 RESID 69 (S): C 173.548 173.548 173.534 0.014 RESID 69 (S): CA 55.803 55.803 58.202 -2.399 RESID 69 (S): CB 63.549 63.549 63.252 0.297 RESID 69 (S): H 8.854 8.854 9.202 -0.348 RESID 70 (I): N 129.143 129.143 128.828 0.315 RESID 70 (I): HA 4.106 4.106 4.440 -0.334 RESID 70 (I): C 175.059 175.059 175.149 -0.090 RESID 70 (I): CA 60.633 60.633 59.130 1.503 RESID 70 (I): CB 36.427 36.427 37.469 -1.042 RESID 70 (I): H 8.922 8.922 7.929 0.993 RESID 71 (K): N 130.019 130.019 126.515 3.504 RESID 71 (K): HA 4.072 4.072 4.183 -0.111 RESID 71 (K): C 177.201 177.201 177.084 0.117 RESID 71 (K): CA 57.938 57.938 57.560 0.378 RESID 71 (K): CB 33.426 33.426 32.681 0.745 RESID 71 (K): H 8.676 8.676 8.011 0.665 RESID 72 (K): N 113.659 113.659 119.788 -6.129 RESID 72 (K): HA 4.475 4.475 4.558 -0.083 RESID 72 (K): C 174.013 174.013 173.888 0.125 RESID 72 (K): CA 55.964 55.964 55.630 0.334 RESID 72 (K): CB 37.694 37.694 34.992 2.702 RESID 72 (K): H 7.195 7.195 7.436 -0.241 RESID 73 (A): N 129.019 129.019 129.328 -0.309 RESID 73 (A): HA 5.202 5.202 4.739 0.463 RESID 73 (A): C 175.410 175.410 175.539 -0.129 RESID 73 (A): CA 50.948 50.948 50.107 0.841 RESID 73 (A): CB 17.688 17.688 20.120 -2.432 RESID 73 (A): H 8.847 8.847 8.663 0.184 RESID 74 (Q): N 120.993 120.993 122.952 -1.959 RESID 74 (Q): HA 4.846 4.846 4.884 -0.038 RESID 74 (Q): C 175.603 175.603 174.736 0.867 RESID 74 (Q): CA 54.773 54.773 53.709 1.064 RESID 74 (Q): CB 34.955 34.955 34.316 0.639 RESID 74 (Q): H 8.398 8.398 8.265 0.133 RESID 75 (T): N 111.917 111.917 112.889 -0.972 RESID 75 (T): HA 4.866 4.866 4.904 -0.038 RESID 75 (T): CA 59.600 59.600 58.103 1.497 RESID 75 (T): H 8.920 8.920 8.600 0.320 RESID 76 (P): C 177.659 177.659 177.655 0.004 RESID 76 (P): CA 66.443 66.443 65.343 1.100 RESID 76 (P): CB 31.876 31.876 31.722 0.154 RESID 77 (Q): N 114.329 114.329 116.402 -2.073 RESID 77 (Q): HA 4.066 4.066 4.190 -0.124 RESID 77 (Q): C 177.630 177.630 177.338 0.292 RESID 77 (Q): CA 58.652 58.652 58.648 0.004 RESID 77 (Q): CB 28.238 28.238 27.947 0.291 RESID 77 (Q): H 8.481 8.481 8.586 -0.105 RESID 78 (Q): N 116.831 116.831 118.190 -1.359 RESID 78 (Q): HA 4.093 4.093 4.448 -0.355 RESID 78 (Q): C 176.403 176.403 178.059 -1.656 RESID 78 (Q): CA 57.293 57.293 57.785 -0.492 RESID 78 (Q): CB 30.974 30.974 29.351 1.623 RESID 78 (Q): H 7.503 7.503 7.972 -0.469 RESID 79 (W): N 120.561 120.561 121.475 -0.914 RESID 79 (W): HA 4.387 4.387 4.329 0.058 RESID 79 (W): C 175.429 175.429 176.489 -1.060 RESID 79 (W): CA 58.561 58.561 61.206 -2.645 RESID 79 (W): CB 30.914 30.914 30.087 0.827 RESID 79 (W): H 7.668 7.668 8.765 -1.097 RESID 80 (K): N 120.883 120.883 114.400 6.483 RESID 80 (K): HA 4.200 4.200 4.147 0.053 RESID 80 (K): CA 53.038 53.038 57.202 -4.164 RESID 80 (K): H 7.768 7.768 7.576 0.192 RESID 82 (P): C 176.919 176.919 176.613 0.306 RESID 82 (P): CA 62.940 62.940 62.840 0.100 RESID 82 (P): CB 32.026 32.026 32.311 -0.285 RESID 83 (S): N 115.592 115.592 116.694 -1.102 RESID 83 (S): HA 4.315 4.315 4.480 -0.165 RESID 83 (S): C 174.665 174.665 174.795 -0.130 RESID 83 (S): CA 58.162 58.162 58.709 -0.547 RESID 83 (S): CB 63.831 63.831 63.125 0.706 RESID 83 (S): H 8.264 8.264 8.334 -0.070 RESID 84 (Q): N 122.131 122.131 120.587 1.544 RESID 84 (Q): HA 4.289 4.289 4.312 -0.023 RESID 84 (Q): C 175.598 175.598 176.744 -1.146 RESID 84 (Q): CA 55.851 55.851 57.324 -1.473 RESID 84 (Q): CB 29.619 29.619 28.902 0.717 RESID 84 (Q): H 8.430 8.430 8.435 -0.005 RESID 85 (D): N 121.550 121.550 119.618 1.932 RESID 85 (D): HA 4.534 4.534 4.600 -0.066 RESID 85 (D): C 176.431 176.431 177.047 -0.616 RESID 85 (D): CA 54.424 54.424 55.311 -0.887 RESID 85 (D): CB 41.270 41.270 40.843 0.427 RESID 85 (D): H 8.307 8.307 8.419 -0.112 RESID 86 (S): N 116.617 116.617 113.971 2.646 RESID 86 (S): HA 4.316 4.316 4.462 -0.146 RESID 86 (S): C 174.590 174.590 174.968 -0.378 RESID 86 (S): CA 58.797 58.797 59.138 -0.341 RESID 86 (S): CB 63.667 63.667 63.984 -0.317 RESID 86 (S): H 8.231 8.231 7.596 0.635 RESID 87 (A): N 125.663 125.663 123.325 2.338 RESID 87 (A): HA 4.290 4.290 4.585 -0.295 RESID 87 (A): C 178.018 178.018 177.663 0.355 RESID 87 (A): CA 52.952 52.952 51.910 1.042 RESID 87 (A): CB 19.117 19.117 18.391 0.726 RESID 87 (A): H 8.312 8.312 7.952 0.360 RESID 88 (T): N 112.987 112.987 114.630 -1.643 RESID 88 (T): HA 4.221 4.221 4.141 0.080 RESID 88 (T): C 174.488 174.488 175.003 -0.515 RESID 88 (T): CA 62.115 62.115 65.531 -3.416 RESID 88 (T): CB 69.626 69.626 68.450 1.176 RESID 88 (T): H 7.997 7.997 8.316 -0.319 RESID 89 (L): N 124.655 124.655 117.083 7.572 RESID 89 (L): HA 4.356 4.356 4.676 -0.320 RESID 89 (L): C 177.367 177.367 177.295 0.072 RESID 89 (L): CA 55.263 55.263 55.019 0.244 RESID 89 (L): CB 42.492 42.492 42.156 0.336 RESID 89 (L): H 8.119 8.119 7.861 0.258 RESID 90 (T): N 115.527 115.527 113.911 1.616 RESID 90 (T): HA 4.261 4.261 4.422 -0.161 RESID 90 (T): CA 61.707 61.707 63.506 -1.799 RESID 90 (T): CB 69.825 69.825 69.324 0.501 RESID 90 (T): H 8.086 8.086 8.549 -0.463 RESID 91 (K): N 123.923 123.923 117.822 6.101 RESID 91 (K): HA 4.293 4.293 4.464 -0.171 RESID 91 (K): C 175.949 175.949 175.611 0.338 RESID 91 (K): CA 56.164 56.164 56.663 -0.499 RESID 91 (K): CB 33.259 33.259 32.247 1.012 RESID 91 (K): H 8.272 8.272 7.689 0.583 RESID 92 (D): N 122.237 122.237 121.075 1.162 RESID 92 (D): HA 4.510 4.510 4.702 -0.192 RESID 92 (D): C 174.733 174.733 175.974 -1.241 RESID 92 (D): CA 54.535 54.535 55.509 -0.974 RESID 92 (D): CB 41.111 41.111 42.444 -1.333 RESID 92 (D): H 8.340 8.340 7.791 0.549 N HA C CA CB H RESID 3 (T): -1.945 0.018 0.357 -0.810 ----- -0.453 RESID 4 (K): 0.672 -0.016 -0.366 1.155 1.646 0.339 RESID 5 (E): -0.349 -0.025 0.533 1.108 -0.449 0.102 RESID 6 (Q): 4.376 -0.182 0.013 0.667 0.795 0.211 RESID 7 (V): -1.049 -0.456 -0.134 0.507 0.731 0.144 RESID 8 (E): -2.730 -0.307 -4.454 -0.173 0.901 0.198 RESID 9 (A): 3.861 0.287 -1.167 0.786 ----- 0.717 RESID 10 (S): 1.636 0.085 -1.472 0.751 ----- 0.606 RESID 11 (L): -2.976 -0.333 0.168 0.214 1.191 -0.707 RESID 12 (T): 2.960 -0.523 0.598 0.913 0.462 0.753 RESID 13 (S): -1.708 -0.306 0.942 0.025 -0.457 0.496 RESID 14 (K): -4.874 0.005 0.211 0.168 1.128 -0.549 RESID 15 (L): -2.429 -0.001 ----- 0.630 0.235 -0.143 RESID 16 (K): -0.336 -0.028 ----- -0.221 ----- 0.064 RESID 17 (P): ----- ----- 1.368 -0.531 2.686 ----- RESID 18 (I): -3.764 0.211 -1.197 -1.389 0.300 -0.015 RESID 19 (H): -1.598 -0.319 -1.343 1.101 1.573 -0.894 RESID 20 (L): 1.431 -0.544 -1.888 -0.521 0.516 -0.398 RESID 21 (E): -0.342 -0.081 -0.594 0.837 2.049 0.326 RESID 22 (V): 5.946 -0.672 -0.404 1.303 1.034 0.314 RESID 23 (I): -1.446 0.027 0.260 -0.379 2.326 0.589 RESID 24 (D): -2.211 -0.215 0.105 -1.660 -0.221 0.231 RESID 25 (I): 0.421 0.016 0.287 0.793 -1.074 -0.074 RESID 26 (S): 4.048 -0.217 0.646 -0.320 -0.515 0.437 RESID 27 (G): 2.149 ----- 2.579 0.987 ----- 0.645 RESID 28 (G): -1.557 ----- 2.900 -0.123 ----- -0.514 RESID 29 (C): -2.057 -0.263 ----- -0.740 -0.705 -0.650 RESID 30 (G): 3.135 ----- -1.065 1.151 ----- 0.817 RESID 31 (S): -5.941 0.769 0.730 -1.153 1.417 0.505 RESID 32 (S): -5.530 0.466 4.391 -0.199 -1.789 -0.929 RESID 33 (F): -6.393 0.825 -0.857 0.716 2.603 -1.107 RESID 34 (E): -1.400 0.758 0.385 -0.757 4.061 0.805 RESID 35 (V): -8.082 0.772 0.141 -0.769 2.118 0.102 RESID 36 (E): -5.617 0.227 -0.520 0.970 2.719 0.255 RESID 37 (V): -6.273 -0.493 -2.310 -0.753 0.430 -0.547 RESID 38 (V): -0.008 0.079 1.132 -1.562 1.027 -0.545 RESID 39 (S): -2.217 0.127 1.119 0.156 -1.156 0.357 RESID 40 (E): 8.804 0.109 0.787 0.045 0.526 0.911 RESID 41 (Q): -0.004 -0.174 0.826 0.293 -0.001 0.338 RESID 42 (F): -2.897 -0.222 0.092 -0.255 -1.260 -0.841 RESID 43 (E): -0.594 -0.380 ----- 2.086 0.033 -0.067 RESID 44 (G): -2.607 ----- -0.202 -0.522 ----- 0.226 RESID 45 (K): -1.514 0.118 1.851 -1.153 -0.717 0.543 RESID 46 (R): 4.775 -0.182 ----- 1.058 ----- 0.756 RESID 47 (L): 0.092 0.149 -0.020 2.161 ----- -0.546 RESID 48 (L): -1.858 -0.285 0.734 0.691 ----- 0.543 RESID 49 (E): -0.567 0.089 -1.552 -0.768 ----- -1.054 RESID 50 (R): 0.154 -0.347 ----- -0.556 -1.030 -0.427 RESID 51 (H): -1.160 -0.370 -1.195 ----- ----- 0.121 RESID 52 (R): 0.568 0.090 1.371 1.371 -0.567 -0.520 RESID 53 (M): 1.367 -0.493 1.172 2.226 1.978 0.503 RESID 54 (V): 0.814 -0.310 -1.457 0.868 -0.558 -0.403 RESID 55 (N): -0.725 -0.491 1.815 1.873 0.445 -0.353 RESID 56 (A): -0.958 -0.074 1.967 0.184 -0.086 0.814 RESID 57 (A): 1.931 -0.401 -0.064 0.186 -0.930 0.021 RESID 58 (L): -0.507 -0.095 -1.256 -2.194 0.723 -0.467 RESID 59 (E): -1.754 -0.186 ----- 0.406 0.390 -0.909 RESID 60 (E): -1.497 -0.068 0.600 -0.444 1.133 -0.062 RESID 61 (E): 1.230 -0.240 0.717 1.798 -0.548 0.733 RESID 62 (M): -0.814 0.183 ----- -2.674 -2.089 0.611 RESID 63 (K): 0.851 -0.064 -0.332 0.618 0.161 -0.041 RESID 64 (E): -2.698 0.147 -0.947 -1.377 1.092 0.099 RESID 65 (I): 6.477 -0.038 ----- 2.496 -0.293 0.016 RESID 66 (H): 8.748 -0.186 ----- 1.906 -1.111 1.340 RESID 67 (A): -0.133 -0.014 -0.792 0.016 0.350 -0.286 RESID 68 (L): -0.006 -0.336 -1.188 -0.844 -0.008 -0.325 RESID 69 (S): -0.955 0.110 0.014 -2.399 0.297 -0.348 RESID 70 (I): 0.315 -0.334 -0.090 1.503 -1.042 0.993 RESID 71 (K): 3.504 -0.111 0.117 0.378 0.745 0.665 RESID 72 (K): -6.129 -0.083 0.125 0.334 2.702 -0.241 RESID 73 (A): -0.309 0.463 -0.129 0.841 -2.432 0.184 RESID 74 (Q): -1.959 -0.038 0.867 1.064 0.639 0.133 RESID 75 (T): -0.972 -0.038 ----- 1.497 ----- 0.320 RESID 76 (P): ----- ----- 0.004 1.100 0.154 ----- RESID 77 (Q): -2.073 -0.124 0.292 0.004 0.291 -0.105 RESID 78 (Q): -1.359 -0.355 -1.656 -0.492 1.623 -0.469 RESID 79 (W): -0.914 0.058 -1.060 -2.645 0.827 -1.097 RESID 80 (K): 6.483 0.053 ----- -4.164 ----- 0.192 RESID 82 (P): ----- ----- 0.306 0.100 -0.285 ----- RESID 83 (S): -1.102 -0.165 -0.130 -0.547 0.706 -0.070 RESID 84 (Q): 1.544 -0.023 -1.146 -1.473 0.717 -0.005 RESID 85 (D): 1.932 -0.066 -0.616 -0.887 0.427 -0.112 RESID 86 (S): 2.646 -0.146 -0.378 -0.341 -0.317 0.635 RESID 87 (A): 2.338 -0.295 0.355 1.042 0.726 0.360 RESID 88 (T): -1.643 0.080 -0.515 -3.416 1.176 -0.319 RESID 89 (L): 7.572 -0.320 0.072 0.244 0.336 0.258 RESID 90 (T): 1.616 -0.161 ----- -1.799 0.501 -0.463 RESID 91 (K): 6.101 -0.171 0.338 -0.499 1.012 0.583 RESID 92 (D): 1.162 -0.192 -1.241 -0.974 -1.333 0.549 DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 87 Average Difference: 0.156 +/- 3.340 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 90 Average Difference: 0.071 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.234 ppm Count: 77 Average Difference: -0.008 +/- 1.242 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 89 Average Difference: -0.009 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 75 Average Difference: -0.381 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 87 Average Difference: -0.054 +/- 0.537 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 121.775 -1.313 RESID 2 (V): HA 4.508 4.508 4.505 0.003 RESID 2 (V): C 174.797 174.797 173.992 0.805 RESID 2 (V): CA 61.285 61.285 61.354 -0.069 RESID 2 (V): CB 33.821 33.821 34.807 -0.986 RESID 2 (V): H 8.729 8.729 8.587 0.142 RESID 3 (T): N 113.531 113.531 115.658 -2.127 RESID 3 (T): HA 4.794 4.794 4.843 -0.049 RESID 3 (T): C 175.419 175.419 174.675 0.744 RESID 3 (T): CA 59.466 59.466 60.330 -0.864 RESID 3 (T): H 7.740 7.740 8.186 -0.446 RESID 4 (K): N 121.981 121.981 122.581 -0.600 RESID 4 (K): HA 3.437 3.437 3.835 -0.398 RESID 4 (K): C 177.186 177.186 177.950 -0.764 RESID 4 (K): CA 59.716 59.716 58.747 0.969 RESID 4 (K): CB 33.210 33.210 32.312 0.898 RESID 4 (K): H 9.168 9.168 8.983 0.185 RESID 5 (E): N 117.723 117.723 117.835 -0.112 RESID 5 (E): HA 4.052 4.052 4.068 -0.016 RESID 5 (E): C 179.351 179.351 178.544 0.807 RESID 5 (E): CA 60.508 60.508 59.456 1.052 RESID 5 (E): CB 28.394 28.394 29.288 -0.894 RESID 5 (E): H 8.835 8.835 8.676 0.159 RESID 6 (Q): N 122.133 122.133 118.422 3.711 RESID 6 (Q): HA 4.009 4.009 4.153 -0.144 RESID 6 (Q): C 178.109 178.109 177.835 0.274 RESID 6 (Q): CA 58.878 58.878 58.455 0.423 RESID 6 (Q): CB 28.873 28.873 28.184 0.689 RESID 6 (Q): H 7.867 7.867 7.761 0.106 RESID 7 (V): N 120.130 120.130 121.132 -1.002 RESID 7 (V): HA 3.137 3.137 3.582 -0.445 RESID 7 (V): C 177.807 177.807 177.844 -0.037 RESID 7 (V): CA 66.513 66.513 65.760 0.753 RESID 7 (V): CB 31.241 31.241 30.544 0.697 RESID 7 (V): H 7.447 7.447 7.349 0.098 RESID 8 (E): N 117.342 117.342 120.129 -2.787 RESID 8 (E): HA 3.570 3.570 3.883 -0.313 RESID 8 (E): C 174.166 174.166 178.744 -4.578 RESID 8 (E): CA 59.699 59.699 59.733 -0.033 RESID 8 (E): CB 29.844 29.844 28.703 1.141 RESID 8 (E): H 8.529 8.529 8.306 0.223 RESID 9 (A): N 124.344 124.344 120.962 3.382 RESID 9 (A): HA 4.420 4.420 4.162 0.258 RESID 9 (A): C 177.996 177.996 179.956 -1.960 RESID 9 (A): CA 55.523 55.523 54.734 0.789 RESID 9 (A): H 8.301 8.301 7.565 0.736 RESID 10 (S): N 117.198 117.198 116.196 1.002 RESID 10 (S): HA 4.374 4.374 4.094 0.280 RESID 10 (S): C 175.219 175.219 176.415 -1.196 RESID 10 (S): CA 62.207 62.207 62.198 0.009 RESID 10 (S): H 8.303 8.303 8.024 0.279 RESID 11 (L): N 118.287 118.287 121.273 -2.986 RESID 11 (L): HA 3.814 3.814 4.112 -0.298 RESID 11 (L): C 179.247 179.247 179.002 0.245 RESID 11 (L): CA 58.209 58.209 57.827 0.382 RESID 11 (L): CB 42.528 42.528 41.264 1.264 RESID 11 (L): H 7.973 7.973 8.588 -0.615 RESID 12 (T): N 116.416 116.416 115.136 1.280 RESID 12 (T): HA 3.530 3.530 3.956 -0.426 RESID 12 (T): C 176.464 176.464 176.604 -0.140 RESID 12 (T): CA 67.016 67.016 66.525 0.491 RESID 12 (T): CB 68.586 68.586 68.455 0.131 RESID 12 (T): H 8.440 8.440 7.876 0.564 RESID 13 (S): N 115.144 115.144 116.799 -1.655 RESID 13 (S): HA 4.105 4.105 4.385 -0.280 RESID 13 (S): C 176.285 176.285 175.550 0.735 RESID 13 (S): CA 61.032 61.032 61.318 -0.286 RESID 13 (S): CB 63.045 63.045 63.416 -0.371 RESID 13 (S): H 8.022 8.022 7.605 0.417 RESID 14 (K): N 116.028 116.028 119.541 -3.513 RESID 14 (K): HA 4.310 4.310 4.235 0.075 RESID 14 (K): C 178.041 178.041 177.475 0.566 RESID 14 (K): CA 57.842 57.842 57.806 0.036 RESID 14 (K): CB 33.857 33.857 33.157 0.700 RESID 14 (K): H 7.466 7.466 7.635 -0.169 RESID 15 (L): N 114.405 114.405 117.802 -3.397 RESID 15 (L): HA 4.419 4.419 4.385 0.034 RESID 15 (L): CA 53.924 53.924 53.954 -0.030 RESID 15 (L): CB 42.360 42.360 43.799 -1.439 RESID 15 (L): H 7.842 7.842 8.053 -0.211 RESID 16 (K): N 116.513 116.513 116.569 -0.056 RESID 16 (K): HA 4.120 4.120 4.286 -0.166 RESID 16 (K): CA 56.297 56.297 56.321 -0.024 RESID 16 (K): H 7.421 7.421 7.530 -0.109 RESID 17 (P): C 177.159 177.159 175.323 1.836 RESID 17 (P): CA 62.895 62.895 63.528 -0.633 RESID 17 (P): CB 33.307 33.307 30.431 2.876 RESID 18 (I): N 116.671 116.671 120.969 -4.298 RESID 18 (I): HA 4.294 4.294 4.125 0.169 RESID 18 (I): C 175.085 175.085 176.498 -1.413 RESID 18 (I): CA 61.027 61.027 62.056 -1.029 RESID 18 (I): CB 39.016 39.016 38.308 0.708 RESID 18 (I): H 7.917 7.917 8.194 -0.277 RESID 19 (H): N 117.574 117.574 118.755 -1.181 RESID 19 (H): HA 4.442 4.442 4.695 -0.253 RESID 19 (H): C 171.727 171.727 173.042 -1.315 RESID 19 (H): CA 56.374 56.374 55.362 1.012 RESID 19 (H): CB 32.559 32.559 30.600 1.959 RESID 19 (H): H 6.968 6.968 7.787 -0.819 RESID 20 (L): N 128.803 128.803 127.003 1.800 RESID 20 (L): HA 4.806 4.806 5.306 -0.500 RESID 20 (L): C 173.636 173.636 176.087 -2.451 RESID 20 (L): CA 53.424 53.424 53.824 -0.400 RESID 20 (L): CB 45.564 45.564 44.825 0.739 RESID 20 (L): H 7.928 7.928 8.288 -0.360 RESID 21 (E): N 125.639 125.639 123.851 1.788 RESID 21 (E): HA 4.510 4.510 4.606 -0.096 RESID 21 (E): C 174.143 174.143 175.089 -0.946 RESID 21 (E): CA 55.709 55.709 55.469 0.240 RESID 21 (E): CB 33.593 33.593 32.058 1.535 RESID 21 (E): H 8.703 8.703 8.596 0.107 RESID 22 (V): N 126.675 126.675 121.149 5.526 RESID 22 (V): HA 4.617 4.617 5.022 -0.405 RESID 22 (V): C 173.843 173.843 174.619 -0.776 RESID 22 (V): CA 61.359 61.359 60.679 0.680 RESID 22 (V): CB 33.671 33.671 33.639 0.032 RESID 22 (V): H 8.936 8.936 8.599 0.337 RESID 23 (I): N 126.078 126.078 126.866 -0.788 RESID 23 (I): HA 4.473 4.473 4.470 0.003 RESID 23 (I): C 175.007 175.007 174.795 0.212 RESID 23 (I): CA 59.446 59.446 60.099 -0.653 RESID 23 (I): CB 41.237 41.237 38.738 2.499 RESID 23 (I): H 9.099 9.099 8.305 0.794 RESID 24 (D): N 127.026 127.026 128.817 -1.791 RESID 24 (D): HA 4.610 4.610 4.633 -0.023 RESID 24 (D): C 176.888 176.888 176.427 0.461 RESID 24 (D): CA 53.864 53.864 55.156 -1.292 RESID 24 (D): CB 41.032 41.032 40.993 0.039 RESID 24 (D): H 9.152 9.152 8.919 0.233 RESID 25 (I): N 123.148 123.148 127.231 -4.083 RESID 25 (I): HA 4.592 4.592 4.141 0.451 RESID 25 (I): C 175.765 175.765 176.485 -0.720 RESID 25 (I): CA 61.112 61.112 61.979 -0.867 RESID 25 (I): CB 36.913 36.913 38.270 -1.357 RESID 25 (I): H 7.915 7.915 8.121 -0.206 RESID 26 (S): N 119.373 119.373 114.609 4.764 RESID 26 (S): HA 4.520 4.520 4.575 -0.055 RESID 26 (S): C 175.488 175.488 174.700 0.788 RESID 26 (S): CA 58.030 58.030 58.406 -0.376 RESID 26 (S): CB 64.605 64.605 64.978 -0.373 RESID 26 (S): H 9.175 9.175 7.928 1.247 RESID 27 (G): N 111.902 111.902 109.010 2.892 RESID 27 (G): C 175.418 175.418 173.362 2.056 RESID 27 (G): CA 46.435 46.435 45.845 0.590 RESID 27 (G): H 8.417 8.417 7.897 0.520 RESID 28 (G): N 106.936 106.936 108.667 -1.731 RESID 28 (G): C 177.627 177.627 175.017 2.610 RESID 28 (G): CA 45.628 45.628 45.525 0.103 RESID 28 (G): H 7.864 7.864 8.504 -0.640 RESID 29 (C): N 116.829 116.829 117.903 -1.074 RESID 29 (C): HA 4.363 4.363 4.827 -0.464 RESID 29 (C): CA 59.440 59.440 59.131 0.309 RESID 29 (C): CB 27.858 27.858 26.884 0.974 RESID 29 (C): H 7.380 7.380 8.021 -0.641 RESID 30 (G): N 111.626 111.626 108.577 3.049 RESID 30 (G): C 173.383 173.383 174.384 -1.001 RESID 30 (G): CA 46.086 46.086 44.216 1.870 RESID 30 (G): H 8.965 8.965 8.277 0.688 RESID 31 (S): N 111.735 111.735 116.595 -4.860 RESID 31 (S): HA 4.639 4.639 3.919 0.720 RESID 31 (S): C 174.246 174.246 173.783 0.463 RESID 31 (S): CA 58.203 58.203 59.614 -1.411 RESID 31 (S): CB 64.459 64.459 62.924 1.535 RESID 31 (S): H 8.220 8.220 7.940 0.280 RESID 32 (S): N 116.259 116.259 122.099 -5.840 RESID 32 (S): HA 5.346 5.346 4.737 0.609 RESID 32 (S): C 176.363 176.363 172.430 3.933 RESID 32 (S): CA 57.400 57.400 57.540 -0.140 RESID 32 (S): CB 62.866 62.866 64.559 -1.693 RESID 32 (S): H 7.253 7.253 8.241 -0.988 RESID 33 (F): N 118.533 118.533 123.008 -4.475 RESID 33 (F): HA 5.656 5.656 5.111 0.545 RESID 33 (F): C 174.163 174.163 175.058 -0.895 RESID 33 (F): CA 56.382 56.382 56.222 0.160 RESID 33 (F): CB 44.450 44.450 42.000 2.450 RESID 33 (F): H 7.995 7.995 9.297 -1.302 RESID 34 (E): N 122.301 122.301 123.705 -1.404 RESID 34 (E): HA 5.560 5.560 4.975 0.585 RESID 34 (E): C 175.902 175.902 176.054 -0.152 RESID 34 (E): CA 54.376 54.376 54.611 -0.235 RESID 34 (E): CB 33.543 33.543 30.331 3.212 RESID 34 (E): H 9.436 9.436 8.494 0.942 RESID 35 (V): N 118.350 118.350 120.981 -2.631 RESID 35 (V): HA 5.369 5.369 4.875 0.494 RESID 35 (V): C 174.616 174.616 175.033 -0.417 RESID 35 (V): CA 59.364 59.364 59.569 -0.205 RESID 35 (V): CB 36.178 36.178 33.431 2.747 RESID 35 (V): H 8.784 8.784 8.875 -0.091 RESID 36 (E): N 123.537 123.537 127.456 -3.919 RESID 36 (E): HA 4.969 4.969 4.691 0.278 RESID 36 (E): C 174.745 174.745 175.063 -0.318 RESID 36 (E): CA 55.191 55.191 55.074 0.117 RESID 36 (E): CB 33.086 33.086 31.494 1.592 RESID 36 (E): H 8.859 8.859 8.430 0.429 RESID 37 (V): N 120.272 120.272 126.916 -6.644 RESID 37 (V): HA 4.612 4.612 5.205 -0.593 RESID 37 (V): C 172.679 172.679 174.708 -2.029 RESID 37 (V): CA 60.290 60.290 59.860 0.430 RESID 37 (V): CB 35.021 35.021 35.101 -0.080 RESID 37 (V): H 8.497 8.497 9.019 -0.522 RESID 38 (V): N 127.971 127.971 127.520 0.451 RESID 38 (V): HA 5.257 5.257 5.164 0.093 RESID 38 (V): C 175.842 175.842 174.646 1.196 RESID 38 (V): CA 59.474 59.474 61.014 -1.540 RESID 38 (V): CB 33.115 33.115 32.517 0.598 RESID 38 (V): H 8.169 8.169 8.626 -0.457 RESID 39 (S): N 117.426 117.426 119.753 -2.327 RESID 39 (S): HA 4.821 4.821 4.778 0.043 RESID 39 (S): C 175.323 175.323 174.283 1.040 RESID 39 (S): CA 55.888 55.888 55.521 0.367 RESID 39 (S): CB 64.183 64.183 65.579 -1.396 RESID 39 (S): H 8.304 8.304 7.920 0.384 RESID 40 (E): N 131.571 131.571 124.569 7.002 RESID 40 (E): HA 4.119 4.119 4.042 0.077 RESID 40 (E): C 177.887 177.887 176.957 0.930 RESID 40 (E): CA 58.681 58.681 58.446 0.235 RESID 40 (E): CB 29.630 29.630 29.169 0.461 RESID 40 (E): H 9.911 9.911 9.022 0.889 RESID 41 (Q): N 117.534 117.534 117.710 -0.176 RESID 41 (Q): HA 3.984 3.984 4.176 -0.192 RESID 41 (Q): C 176.391 176.391 175.526 0.865 RESID 41 (Q): CA 57.443 57.443 57.031 0.412 RESID 41 (Q): CB 27.903 27.903 27.899 0.004 RESID 41 (Q): H 8.219 8.219 7.855 0.364 RESID 42 (F): N 113.224 113.224 115.690 -2.466 RESID 42 (F): HA 4.526 4.526 4.746 -0.220 RESID 42 (F): C 175.064 175.064 175.243 -0.179 RESID 42 (F): CA 54.139 54.139 54.213 -0.074 RESID 42 (F): CB 37.636 37.636 38.806 -1.170 RESID 42 (F): H 6.894 6.894 7.663 -0.769 RESID 43 (E): N 121.136 121.136 122.230 -1.094 RESID 43 (E): HA 3.967 3.967 4.262 -0.295 RESID 43 (E): CA 58.361 58.361 56.363 1.998 RESID 43 (E): CB 29.234 29.234 28.516 0.718 RESID 43 (E): H 7.469 7.469 7.458 0.011 RESID 44 (G): N 114.819 114.819 116.277 -1.458 RESID 44 (G): C 174.101 174.101 174.308 -0.207 RESID 44 (G): CA 45.625 45.625 46.135 -0.509 RESID 44 (G): H 9.014 9.014 8.733 0.281 RESID 45 (K): N 118.678 118.678 119.996 -1.318 RESID 45 (K): HA 4.689 4.689 4.612 0.077 RESID 45 (K): C 177.858 177.858 175.939 1.919 RESID 45 (K): CA 53.561 53.561 54.588 -1.027 RESID 45 (K): CB 33.441 33.441 34.328 -0.887 RESID 45 (K): H 7.932 7.932 7.596 0.336 RESID 46 (R): N 125.430 125.430 120.834 4.596 RESID 46 (R): HA 4.293 4.293 4.395 -0.102 RESID 46 (R): CA 55.779 55.779 55.323 0.456 RESID 46 (R): H 9.288 9.288 8.619 0.669 RESID 47 (L): N 124.205 124.205 123.898 0.307 RESID 47 (L): HA 3.702 3.702 3.636 0.066 RESID 47 (L): C 178.476 178.476 178.730 -0.254 RESID 47 (L): CA 60.689 60.689 58.843 1.846 RESID 47 (L): H 8.320 8.320 8.792 -0.472 RESID 48 (L): N 115.874 115.874 119.344 -3.470 RESID 48 (L): HA 3.772 3.772 4.128 -0.356 RESID 48 (L): C 179.985 179.985 178.398 1.587 RESID 48 (L): CA 58.623 58.623 58.048 0.575 RESID 48 (L): H 8.587 8.587 8.057 0.530 RESID 49 (E): N 118.216 118.216 118.458 -0.242 RESID 49 (E): HA 4.108 4.108 3.969 0.139 RESID 49 (E): C 177.944 177.944 179.508 -1.564 RESID 49 (E): CA 58.418 58.418 59.373 -0.955 RESID 49 (E): H 6.964 6.964 7.827 -0.863 RESID 50 (R): N 119.674 119.674 119.645 0.029 RESID 50 (R): HA 3.917 3.917 4.260 -0.343 RESID 50 (R): CA 59.074 59.074 59.626 -0.552 RESID 50 (R): CB 29.011 29.011 30.030 -1.019 RESID 50 (R): H 7.991 7.991 8.387 -0.396 RESID 51 (H): N 117.056 117.056 117.911 -0.855 RESID 51 (H): HA 3.996 3.996 4.392 -0.396 RESID 51 (H): C 176.638 176.638 177.800 -1.162 RESID 51 (H): H 8.294 8.294 8.187 0.107 RESID 52 (R): N 120.626 120.626 119.254 1.372 RESID 52 (R): HA 4.218 4.218 4.068 0.150 RESID 52 (R): C 179.014 179.014 177.741 1.273 RESID 52 (R): CA 59.992 59.992 59.308 0.684 RESID 52 (R): CB 29.559 29.559 30.086 -0.527 RESID 52 (R): H 8.001 8.001 8.302 -0.301 RESID 53 (M): N 119.087 119.087 117.835 1.252 RESID 53 (M): HA 4.006 4.006 4.484 -0.478 RESID 53 (M): C 179.286 179.286 178.309 0.977 RESID 53 (M): CA 59.404 59.404 56.985 2.419 RESID 53 (M): CB 34.976 34.976 32.838 2.138 RESID 53 (M): H 8.162 8.162 7.658 0.504 RESID 54 (V): N 120.886 120.886 120.186 0.700 RESID 54 (V): HA 3.425 3.425 3.791 -0.366 RESID 54 (V): C 176.296 176.296 177.608 -1.312 RESID 54 (V): CA 66.833 66.833 65.939 0.894 RESID 54 (V): CB 31.444 31.444 31.903 -0.459 RESID 54 (V): H 7.790 7.790 8.259 -0.469 RESID 55 (N): N 116.881 116.881 118.223 -1.342 RESID 55 (N): HA 4.013 4.013 4.615 -0.602 RESID 55 (N): C 178.422 178.422 176.928 1.494 RESID 55 (N): CA 57.129 57.129 55.293 1.836 RESID 55 (N): CB 38.867 38.867 38.435 0.432 RESID 55 (N): H 8.032 8.032 8.572 -0.540 RESID 56 (A): N 121.164 121.164 122.559 -1.395 RESID 56 (A): HA 4.083 4.083 4.126 -0.043 RESID 56 (A): C 180.700 180.700 178.785 1.915 RESID 56 (A): CA 54.600 54.600 54.583 0.017 RESID 56 (A): CB 18.262 18.262 18.271 -0.009 RESID 56 (A): H 8.578 8.578 7.683 0.895 RESID 57 (A): N 121.156 121.156 118.858 2.298 RESID 57 (A): HA 4.032 4.032 4.353 -0.321 RESID 57 (A): C 177.240 177.240 177.313 -0.073 RESID 57 (A): CA 54.087 54.087 53.680 0.407 RESID 57 (A): CB 18.462 18.462 19.296 -0.834 RESID 57 (A): H 7.609 7.609 7.577 0.032 RESID 58 (L): N 116.065 116.065 116.420 -0.355 RESID 58 (L): HA 4.895 4.895 4.555 0.340 RESID 58 (L): C 176.446 176.446 177.367 -0.921 RESID 58 (L): CA 52.521 52.521 54.962 -2.441 RESID 58 (L): CB 42.753 42.753 42.412 0.341 RESID 58 (L): H 6.995 6.995 7.647 -0.652 RESID 59 (E): N 120.288 120.288 121.886 -1.598 RESID 59 (E): HA 3.774 3.774 3.994 -0.220 RESID 59 (E): CA 60.736 60.736 59.715 1.021 RESID 59 (E): CB 30.007 30.007 29.140 0.868 RESID 59 (E): H 7.034 7.034 8.122 -1.088 RESID 60 (E): N 116.322 116.322 118.305 -1.983 RESID 60 (E): HA 4.030 4.030 4.014 0.016 RESID 60 (E): C 179.270 179.270 178.753 0.517 RESID 60 (E): CA 58.693 58.693 59.234 -0.541 RESID 60 (E): CB 29.316 29.316 28.847 0.469 RESID 60 (E): H 8.622 8.622 8.699 -0.077 RESID 61 (E): N 121.506 121.506 119.237 2.269 RESID 61 (E): HA 3.890 3.890 4.042 -0.152 RESID 61 (E): C 179.010 179.010 178.605 0.405 RESID 61 (E): CA 60.962 60.962 59.234 1.728 RESID 61 (E): CB 28.475 28.475 29.017 -0.542 RESID 61 (E): H 8.946 8.946 8.197 0.749 RESID 62 (M): N 116.213 116.213 116.636 -0.423 RESID 62 (M): HA 4.312 4.312 4.119 0.193 RESID 62 (M): CA 56.302 56.302 59.039 -2.737 RESID 62 (M): CB 30.553 30.553 32.741 -2.188 RESID 62 (M): H 8.693 8.693 8.073 0.620 RESID 63 (K): N 116.969 116.969 115.756 1.213 RESID 63 (K): HA 4.085 4.085 4.168 -0.083 RESID 63 (K): C 177.541 177.541 177.669 -0.128 RESID 63 (K): CA 58.728 58.728 57.853 0.875 RESID 63 (K): CB 32.525 32.525 32.431 0.094 RESID 63 (K): H 7.470 7.470 7.462 0.008 RESID 64 (E): N 115.556 115.556 118.599 -3.043 RESID 64 (E): HA 4.465 4.465 4.275 0.190 RESID 64 (E): C 175.679 175.679 176.526 -0.847 RESID 64 (E): CA 55.603 55.603 56.784 -1.181 RESID 64 (E): CB 32.270 32.270 31.045 1.225 RESID 64 (E): H 7.773 7.773 7.685 0.088 RESID 65 (I): N 120.461 120.461 114.197 6.264 RESID 65 (I): HA 4.079 4.079 4.334 -0.255 RESID 65 (I): CA 61.708 61.708 59.270 2.438 RESID 65 (I): CB 40.082 40.082 40.233 -0.151 RESID 65 (I): H 7.502 7.502 7.435 0.067 RESID 66 (H): N 125.683 125.683 117.455 8.228 RESID 66 (H): HA 4.545 4.545 4.760 -0.215 RESID 66 (H): CA 57.683 57.683 56.055 1.628 RESID 66 (H): CB 30.277 30.277 31.679 -1.402 RESID 66 (H): H 9.196 9.196 7.997 1.199 RESID 67 (A): N 120.229 120.229 121.494 -1.265 RESID 67 (A): HA 4.424 4.424 4.455 -0.031 RESID 67 (A): C 173.834 173.834 175.305 -1.471 RESID 67 (A): CA 52.149 52.149 52.718 -0.569 RESID 67 (A): CB 21.441 21.441 20.576 0.865 RESID 67 (A): H 7.493 7.493 7.924 -0.431 RESID 68 (L): N 124.546 124.546 125.015 -0.469 RESID 68 (L): HA 4.994 4.994 5.302 -0.308 RESID 68 (L): C 175.157 175.157 176.377 -1.220 RESID 68 (L): CA 53.191 53.191 54.507 -1.316 RESID 68 (L): CB 44.768 44.768 44.516 0.253 RESID 68 (L): H 8.557 8.557 8.560 -0.003 RESID 69 (S): N 122.077 122.077 122.292 -0.215 RESID 69 (S): HA 4.677 4.677 4.650 0.027 RESID 69 (S): C 173.548 173.548 173.468 0.080 RESID 69 (S): CA 55.803 55.803 58.007 -2.204 RESID 69 (S): CB 63.549 63.549 63.564 -0.015 RESID 69 (S): H 8.854 8.854 9.293 -0.438 RESID 70 (I): N 129.143 129.143 129.188 -0.045 RESID 70 (I): HA 4.106 4.106 4.534 -0.428 RESID 70 (I): C 175.059 175.059 175.234 -0.175 RESID 70 (I): CA 60.633 60.633 59.936 0.697 RESID 70 (I): CB 36.427 36.427 37.723 -1.296 RESID 70 (I): H 8.922 8.922 8.401 0.521 RESID 71 (K): N 130.019 130.019 126.723 3.296 RESID 71 (K): HA 4.072 4.072 4.120 -0.048 RESID 71 (K): C 177.201 177.201 177.170 0.031 RESID 71 (K): CA 57.938 57.938 58.044 -0.106 RESID 71 (K): CB 33.426 33.426 32.745 0.681 RESID 71 (K): H 8.676 8.676 8.007 0.669 RESID 72 (K): N 113.659 113.659 119.876 -6.217 RESID 72 (K): HA 4.475 4.475 4.521 -0.046 RESID 72 (K): C 174.013 174.013 174.220 -0.207 RESID 72 (K): CA 55.964 55.964 55.419 0.545 RESID 72 (K): CB 37.694 37.694 34.538 3.156 RESID 72 (K): H 7.195 7.195 7.478 -0.283 RESID 73 (A): N 129.019 129.019 129.200 -0.181 RESID 73 (A): HA 5.202 5.202 4.564 0.638 RESID 73 (A): C 175.410 175.410 175.244 0.166 RESID 73 (A): CA 50.948 50.948 50.486 0.463 RESID 73 (A): CB 17.688 17.688 19.791 -2.103 RESID 73 (A): H 8.847 8.847 8.724 0.123 RESID 74 (Q): N 120.993 120.993 122.971 -1.978 RESID 74 (Q): HA 4.846 4.846 4.899 -0.053 RESID 74 (Q): C 175.603 175.603 174.613 0.990 RESID 74 (Q): CA 54.773 54.773 53.969 0.804 RESID 74 (Q): CB 34.955 34.955 34.419 0.536 RESID 74 (Q): H 8.398 8.398 8.399 -0.001 RESID 75 (T): N 111.917 111.917 113.272 -1.355 RESID 75 (T): HA 4.866 4.866 4.805 0.061 RESID 75 (T): CA 59.600 59.600 58.606 0.994 RESID 75 (T): H 8.920 8.920 8.636 0.284 RESID 76 (P): C 177.659 177.659 177.478 0.181 RESID 76 (P): CA 66.443 66.443 65.629 0.814 RESID 76 (P): CB 31.876 31.876 31.701 0.175 RESID 77 (Q): N 114.329 114.329 116.038 -1.709 RESID 77 (Q): HA 4.066 4.066 4.163 -0.097 RESID 77 (Q): C 177.630 177.630 177.552 0.078 RESID 77 (Q): CA 58.652 58.652 58.230 0.422 RESID 77 (Q): CB 28.238 28.238 27.866 0.372 RESID 77 (Q): H 8.481 8.481 8.622 -0.141 RESID 78 (Q): N 116.831 116.831 117.610 -0.779 RESID 78 (Q): HA 4.093 4.093 4.372 -0.279 RESID 78 (Q): C 176.403 176.403 176.846 -0.443 RESID 78 (Q): CA 57.293 57.293 56.957 0.336 RESID 78 (Q): CB 30.974 30.974 29.289 1.685 RESID 78 (Q): H 7.503 7.503 8.050 -0.547 RESID 79 (W): N 120.561 120.561 120.849 -0.288 RESID 79 (W): HA 4.387 4.387 4.560 -0.173 RESID 79 (W): C 175.429 175.429 176.702 -1.273 RESID 79 (W): CA 58.561 58.561 58.731 -0.170 RESID 79 (W): CB 30.914 30.914 29.288 1.626 RESID 79 (W): H 7.668 7.668 8.137 -0.469 RESID 80 (K): N 120.883 120.883 119.004 1.879 RESID 80 (K): HA 4.200 4.200 4.133 0.067 RESID 80 (K): CA 53.038 53.038 58.535 -5.497 RESID 80 (K): H 7.768 7.768 8.078 -0.310 RESID 82 (P): C 176.919 176.919 176.216 0.703 RESID 82 (P): CA 62.940 62.940 63.344 -0.405 RESID 82 (P): CB 32.026 32.026 32.161 -0.135 RESID 83 (S): N 115.592 115.592 117.072 -1.480 RESID 83 (S): HA 4.315 4.315 4.509 -0.194 RESID 83 (S): C 174.665 174.665 173.424 1.241 RESID 83 (S): CA 58.162 58.162 57.744 0.418 RESID 83 (S): CB 63.831 63.831 62.343 1.488 RESID 83 (S): H 8.264 8.264 8.058 0.206 RESID 84 (Q): N 122.131 122.131 119.214 2.917 RESID 84 (Q): HA 4.289 4.289 4.492 -0.203 RESID 84 (Q): C 175.598 175.598 176.611 -1.013 RESID 84 (Q): CA 55.851 55.851 57.047 -1.196 RESID 84 (Q): CB 29.619 29.619 29.520 0.098 RESID 84 (Q): H 8.430 8.430 7.927 0.503 RESID 85 (D): N 121.550 121.550 120.579 0.971 RESID 85 (D): HA 4.534 4.534 4.488 0.046 RESID 85 (D): C 176.431 176.431 178.442 -2.011 RESID 85 (D): CA 54.424 54.424 56.707 -2.283 RESID 85 (D): CB 41.270 41.270 40.509 0.761 RESID 85 (D): H 8.307 8.307 8.529 -0.222 RESID 86 (S): N 116.617 116.617 116.319 0.298 RESID 86 (S): HA 4.316 4.316 4.234 0.082 RESID 86 (S): C 174.590 174.590 176.236 -1.646 RESID 86 (S): CA 58.797 58.797 60.935 -2.138 RESID 86 (S): CB 63.667 63.667 62.944 0.723 RESID 86 (S): H 8.231 8.231 8.258 -0.027 RESID 87 (A): N 125.663 125.663 122.317 3.346 RESID 87 (A): HA 4.290 4.290 4.336 -0.046 RESID 87 (A): C 178.018 178.018 177.525 0.493 RESID 87 (A): CA 52.952 52.952 54.105 -1.153 RESID 87 (A): CB 19.117 19.117 18.454 0.663 RESID 87 (A): H 8.312 8.312 8.164 0.148 RESID 88 (T): N 112.987 112.987 114.056 -1.069 RESID 88 (T): HA 4.221 4.221 4.507 -0.286 RESID 88 (T): C 174.488 174.488 173.860 0.628 RESID 88 (T): CA 62.115 62.115 64.057 -1.942 RESID 88 (T): CB 69.626 69.626 69.271 0.355 RESID 88 (T): H 7.997 7.997 7.445 0.552 RESID 89 (L): N 124.655 124.655 122.188 2.467 RESID 89 (L): HA 4.356 4.356 4.872 -0.516 RESID 89 (L): C 177.367 177.367 177.380 -0.013 RESID 89 (L): CA 55.263 55.263 55.652 -0.389 RESID 89 (L): CB 42.492 42.492 42.292 0.200 RESID 89 (L): H 8.119 8.119 7.643 0.476 RESID 90 (T): N 115.527 115.527 113.538 1.989 RESID 90 (T): HA 4.261 4.261 4.168 0.093 RESID 90 (T): CA 61.707 61.707 64.530 -2.823 RESID 90 (T): CB 69.825 69.825 69.062 0.763 RESID 90 (T): H 8.086 8.086 7.949 0.137 RESID 91 (K): N 123.923 123.923 117.057 6.866 RESID 91 (K): HA 4.293 4.293 4.481 -0.188 RESID 91 (K): C 175.949 175.949 175.203 0.746 RESID 91 (K): CA 56.164 56.164 55.168 0.996 RESID 91 (K): CB 33.259 33.259 32.320 0.939 RESID 91 (K): H 8.272 8.272 7.485 0.787 RESID 92 (D): N 122.237 122.237 116.720 5.517 RESID 92 (D): HA 4.510 4.510 4.437 0.073 RESID 92 (D): C 174.733 174.733 175.238 -0.505 RESID 92 (D): CA 54.535 54.535 55.608 -1.073 RESID 92 (D): CB 41.111 41.111 39.239 1.872 RESID 92 (D): H 8.340 8.340 8.334 0.006 N HA C CA CB H RESID 3 (T): -2.127 -0.049 0.744 -0.864 ----- -0.446 RESID 4 (K): -0.600 -0.398 -0.764 0.969 0.898 0.185 RESID 5 (E): -0.112 -0.016 0.807 1.052 -0.894 0.159 RESID 6 (Q): 3.711 -0.144 0.274 0.423 0.689 0.106 RESID 7 (V): -1.002 -0.445 -0.037 0.753 0.697 0.098 RESID 8 (E): -2.787 -0.313 -4.578 -0.033 1.141 0.223 RESID 9 (A): 3.382 0.258 -1.960 0.789 ----- 0.736 RESID 10 (S): 1.002 0.280 -1.196 0.009 ----- 0.279 RESID 11 (L): -2.986 -0.298 0.245 0.382 1.264 -0.615 RESID 12 (T): 1.280 -0.426 -0.140 0.491 0.131 0.564 RESID 13 (S): -1.655 -0.280 0.735 -0.286 -0.371 0.417 RESID 14 (K): -3.513 0.075 0.566 0.036 0.700 -0.169 RESID 15 (L): -3.397 0.034 ----- -0.030 -1.439 -0.211 RESID 16 (K): -0.056 -0.166 ----- -0.024 ----- -0.109 RESID 17 (P): ----- ----- 1.836 -0.633 2.876 ----- RESID 18 (I): -4.298 0.169 -1.413 -1.029 0.708 -0.277 RESID 19 (H): -1.181 -0.253 -1.315 1.012 1.959 -0.819 RESID 20 (L): 1.800 -0.500 -2.451 -0.400 0.739 -0.360 RESID 21 (E): 1.788 -0.096 -0.946 0.240 1.535 0.107 RESID 22 (V): 5.526 -0.405 -0.776 0.680 0.032 0.337 RESID 23 (I): -0.788 0.003 0.212 -0.653 2.499 0.794 RESID 24 (D): -1.791 -0.023 0.461 -1.292 0.039 0.233 RESID 25 (I): -4.083 0.451 -0.720 -0.867 -1.357 -0.206 RESID 26 (S): 4.764 -0.055 0.788 -0.376 -0.373 1.247 RESID 27 (G): 2.892 ----- 2.056 0.590 ----- 0.520 RESID 28 (G): -1.731 ----- 2.610 0.103 ----- -0.640 RESID 29 (C): -1.074 -0.464 ----- 0.309 0.974 -0.641 RESID 30 (G): 3.049 ----- -1.001 1.870 ----- 0.688 RESID 31 (S): -4.860 0.720 0.463 -1.411 1.535 0.280 RESID 32 (S): -5.840 0.609 3.933 -0.140 -1.693 -0.988 RESID 33 (F): -4.475 0.545 -0.895 0.160 2.450 -1.302 RESID 34 (E): -1.404 0.585 -0.152 -0.235 3.212 0.942 RESID 35 (V): -2.631 0.494 -0.417 -0.205 2.747 -0.091 RESID 36 (E): -3.919 0.278 -0.318 0.117 1.592 0.429 RESID 37 (V): -6.644 -0.593 -2.029 0.430 -0.080 -0.522 RESID 38 (V): 0.451 0.093 1.196 -1.540 0.598 -0.457 RESID 39 (S): -2.327 0.043 1.040 0.367 -1.396 0.384 RESID 40 (E): 7.002 0.077 0.930 0.235 0.461 0.889 RESID 41 (Q): -0.176 -0.192 0.865 0.412 0.004 0.364 RESID 42 (F): -2.466 -0.220 -0.179 -0.074 -1.170 -0.769 RESID 43 (E): -1.094 -0.295 ----- 1.998 0.718 0.011 RESID 44 (G): -1.458 ----- -0.207 -0.509 ----- 0.281 RESID 45 (K): -1.318 0.077 1.919 -1.027 -0.887 0.336 RESID 46 (R): 4.596 -0.102 ----- 0.456 ----- 0.669 RESID 47 (L): 0.307 0.066 -0.254 1.846 ----- -0.472 RESID 48 (L): -3.470 -0.356 1.587 0.575 ----- 0.530 RESID 49 (E): -0.242 0.139 -1.564 -0.955 ----- -0.863 RESID 50 (R): 0.029 -0.343 ----- -0.552 -1.019 -0.396 RESID 51 (H): -0.855 -0.396 -1.162 ----- ----- 0.107 RESID 52 (R): 1.372 0.150 1.273 0.684 -0.527 -0.301 RESID 53 (M): 1.252 -0.478 0.977 2.419 2.138 0.504 RESID 54 (V): 0.700 -0.366 -1.312 0.894 -0.459 -0.469 RESID 55 (N): -1.342 -0.602 1.494 1.836 0.432 -0.540 RESID 56 (A): -1.395 -0.043 1.915 0.017 -0.009 0.895 RESID 57 (A): 2.298 -0.321 -0.073 0.407 -0.834 0.032 RESID 58 (L): -0.355 0.340 -0.921 -2.441 0.341 -0.652 RESID 59 (E): -1.598 -0.220 ----- 1.021 0.868 -1.088 RESID 60 (E): -1.983 0.016 0.517 -0.541 0.469 -0.077 RESID 61 (E): 2.269 -0.152 0.405 1.728 -0.542 0.749 RESID 62 (M): -0.423 0.193 ----- -2.737 -2.188 0.620 RESID 63 (K): 1.213 -0.083 -0.128 0.875 0.094 0.008 RESID 64 (E): -3.043 0.190 -0.847 -1.181 1.225 0.088 RESID 65 (I): 6.264 -0.255 ----- 2.438 -0.151 0.067 RESID 66 (H): 8.228 -0.215 ----- 1.628 -1.402 1.199 RESID 67 (A): -1.265 -0.031 -1.471 -0.569 0.865 -0.431 RESID 68 (L): -0.469 -0.308 -1.220 -1.316 0.253 -0.003 RESID 69 (S): -0.215 0.027 0.080 -2.204 -0.015 -0.438 RESID 70 (I): -0.045 -0.428 -0.175 0.697 -1.296 0.521 RESID 71 (K): 3.296 -0.048 0.031 -0.106 0.681 0.669 RESID 72 (K): -6.217 -0.046 -0.207 0.545 3.156 -0.283 RESID 73 (A): -0.181 0.638 0.166 0.463 -2.103 0.123 RESID 74 (Q): -1.978 -0.053 0.990 0.804 0.536 -0.001 RESID 75 (T): -1.355 0.061 ----- 0.994 ----- 0.284 RESID 76 (P): ----- ----- 0.181 0.814 0.175 ----- RESID 77 (Q): -1.709 -0.097 0.078 0.422 0.372 -0.141 RESID 78 (Q): -0.779 -0.279 -0.443 0.336 1.685 -0.547 RESID 79 (W): -0.288 -0.173 -1.273 -0.170 1.626 -0.469 RESID 80 (K): 1.879 0.067 ----- -5.497 ----- -0.310 RESID 82 (P): ----- ----- 0.703 -0.405 -0.135 ----- RESID 83 (S): -1.480 -0.194 1.241 0.418 1.488 0.206 RESID 84 (Q): 2.917 -0.203 -1.013 -1.196 0.098 0.503 RESID 85 (D): 0.971 0.046 -2.011 -2.283 0.761 -0.222 RESID 86 (S): 0.298 0.082 -1.646 -2.138 0.723 -0.027 RESID 87 (A): 3.346 -0.046 0.493 -1.153 0.663 0.148 RESID 88 (T): -1.069 -0.286 0.628 -1.942 0.355 0.552 RESID 89 (L): 2.467 -0.516 -0.013 -0.389 0.200 0.476 RESID 90 (T): 1.989 0.093 ----- -2.823 0.763 0.137 RESID 91 (K): 6.866 -0.188 0.746 0.996 0.939 0.787 RESID 92 (D): 5.517 0.073 -0.505 -1.073 1.872 0.006 DATA CS_STAT_INFO N RMS: 2.966 ppm Count: 87 Average Difference: 0.117 +/- 2.981 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 90 Average Difference: 0.059 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.264 ppm Count: 77 Average Difference: 0.023 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 89 Average Difference: 0.074 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.262 ppm Count: 75 Average Difference: -0.422 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 87 Average Difference: -0.049 +/- 0.525 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 124.664 -4.202 RESID 2 (V): HA 4.508 4.508 4.591 -0.083 RESID 2 (V): C 174.797 174.797 174.104 0.693 RESID 2 (V): CA 61.285 61.285 61.247 0.038 RESID 2 (V): CB 33.821 33.821 34.785 -0.964 RESID 2 (V): H 8.729 8.729 8.553 0.176 RESID 3 (T): N 113.531 113.531 115.473 -1.942 RESID 3 (T): HA 4.794 4.794 4.782 0.012 RESID 3 (T): C 175.419 175.419 174.643 0.776 RESID 3 (T): CA 59.466 59.466 60.104 -0.638 RESID 3 (T): H 7.740 7.740 8.148 -0.408 RESID 4 (K): N 121.981 121.981 122.218 -0.237 RESID 4 (K): HA 3.437 3.437 3.605 -0.168 RESID 4 (K): C 177.186 177.186 177.732 -0.546 RESID 4 (K): CA 59.716 59.716 59.176 0.540 RESID 4 (K): CB 33.210 33.210 31.940 1.270 RESID 4 (K): H 9.168 9.168 8.959 0.209 RESID 5 (E): N 117.723 117.723 117.417 0.306 RESID 5 (E): HA 4.052 4.052 4.067 -0.015 RESID 5 (E): C 179.351 179.351 178.823 0.528 RESID 5 (E): CA 60.508 60.508 59.496 1.012 RESID 5 (E): CB 28.394 28.394 29.015 -0.621 RESID 5 (E): H 8.835 8.835 8.733 0.102 RESID 6 (Q): N 122.133 122.133 117.643 4.490 RESID 6 (Q): HA 4.009 4.009 4.181 -0.172 RESID 6 (Q): C 178.109 178.109 178.184 -0.075 RESID 6 (Q): CA 58.878 58.878 58.220 0.658 RESID 6 (Q): CB 28.873 28.873 28.074 0.799 RESID 6 (Q): H 7.867 7.867 7.637 0.230 RESID 7 (V): N 120.130 120.130 121.272 -1.142 RESID 7 (V): HA 3.137 3.137 3.596 -0.459 RESID 7 (V): C 177.807 177.807 177.829 -0.022 RESID 7 (V): CA 66.513 66.513 65.912 0.601 RESID 7 (V): CB 31.241 31.241 30.671 0.570 RESID 7 (V): H 7.447 7.447 7.324 0.123 RESID 8 (E): N 117.342 117.342 119.992 -2.650 RESID 8 (E): HA 3.570 3.570 3.913 -0.343 RESID 8 (E): C 174.166 174.166 178.615 -4.449 RESID 8 (E): CA 59.699 59.699 59.717 -0.018 RESID 8 (E): CB 29.844 29.844 28.925 0.919 RESID 8 (E): H 8.529 8.529 8.427 0.102 RESID 9 (A): N 124.344 124.344 120.553 3.791 RESID 9 (A): HA 4.420 4.420 4.140 0.280 RESID 9 (A): C 177.996 177.996 179.153 -1.157 RESID 9 (A): CA 55.523 55.523 54.635 0.888 RESID 9 (A): H 8.301 8.301 7.610 0.691 RESID 10 (S): N 117.198 117.198 115.411 1.787 RESID 10 (S): HA 4.374 4.374 4.165 0.209 RESID 10 (S): C 175.219 175.219 176.486 -1.267 RESID 10 (S): CA 62.207 62.207 61.473 0.734 RESID 10 (S): H 8.303 8.303 7.736 0.567 RESID 11 (L): N 118.287 118.287 121.343 -3.056 RESID 11 (L): HA 3.814 3.814 4.083 -0.269 RESID 11 (L): C 179.247 179.247 179.291 -0.044 RESID 11 (L): CA 58.209 58.209 58.130 0.079 RESID 11 (L): CB 42.528 42.528 41.152 1.376 RESID 11 (L): H 7.973 7.973 8.654 -0.681 RESID 12 (T): N 116.416 116.416 113.437 2.979 RESID 12 (T): HA 3.530 3.530 4.085 -0.555 RESID 12 (T): C 176.464 176.464 176.092 0.372 RESID 12 (T): CA 67.016 67.016 66.008 1.008 RESID 12 (T): CB 68.586 68.586 68.219 0.367 RESID 12 (T): H 8.440 8.440 7.661 0.779 RESID 13 (S): N 115.144 115.144 117.301 -2.157 RESID 13 (S): HA 4.105 4.105 4.408 -0.303 RESID 13 (S): C 176.285 176.285 175.799 0.486 RESID 13 (S): CA 61.032 61.032 60.983 0.049 RESID 13 (S): CB 63.045 63.045 63.607 -0.562 RESID 13 (S): H 8.022 8.022 7.694 0.328 RESID 14 (K): N 116.028 116.028 120.561 -4.533 RESID 14 (K): HA 4.310 4.310 4.176 0.134 RESID 14 (K): C 178.041 178.041 177.565 0.476 RESID 14 (K): CA 57.842 57.842 58.804 -0.962 RESID 14 (K): CB 33.857 33.857 33.203 0.654 RESID 14 (K): H 7.466 7.466 8.224 -0.758 RESID 15 (L): N 114.405 114.405 116.604 -2.199 RESID 15 (L): HA 4.419 4.419 4.444 -0.025 RESID 15 (L): CA 53.924 53.924 53.298 0.626 RESID 15 (L): CB 42.360 42.360 43.276 -0.916 RESID 15 (L): H 7.842 7.842 7.742 0.100 RESID 16 (K): N 116.513 116.513 116.817 -0.304 RESID 16 (K): HA 4.120 4.120 4.173 -0.053 RESID 16 (K): CA 56.297 56.297 56.518 -0.221 RESID 16 (K): H 7.421 7.421 7.404 0.017 RESID 17 (P): C 177.159 177.159 175.618 1.541 RESID 17 (P): CA 62.895 62.895 63.136 -0.241 RESID 17 (P): CB 33.307 33.307 30.388 2.919 RESID 18 (I): N 116.671 116.671 120.394 -3.723 RESID 18 (I): HA 4.294 4.294 4.179 0.115 RESID 18 (I): C 175.085 175.085 176.392 -1.307 RESID 18 (I): CA 61.027 61.027 61.797 -0.770 RESID 18 (I): CB 39.016 39.016 38.436 0.580 RESID 18 (I): H 7.917 7.917 8.083 -0.166 RESID 19 (H): N 117.574 117.574 119.578 -2.004 RESID 19 (H): HA 4.442 4.442 4.677 -0.235 RESID 19 (H): C 171.727 171.727 173.022 -1.295 RESID 19 (H): CA 56.374 56.374 55.535 0.840 RESID 19 (H): CB 32.559 32.559 30.720 1.839 RESID 19 (H): H 6.968 6.968 7.835 -0.867 RESID 20 (L): N 128.803 128.803 126.819 1.984 RESID 20 (L): HA 4.806 4.806 5.580 -0.774 RESID 20 (L): C 173.636 173.636 176.431 -2.795 RESID 20 (L): CA 53.424 53.424 53.232 0.192 RESID 20 (L): CB 45.564 45.564 44.159 1.405 RESID 20 (L): H 7.928 7.928 8.230 -0.302 RESID 21 (E): N 125.639 125.639 123.819 1.820 RESID 21 (E): HA 4.510 4.510 4.541 -0.031 RESID 21 (E): C 174.143 174.143 174.915 -0.772 RESID 21 (E): CA 55.709 55.709 55.428 0.281 RESID 21 (E): CB 33.593 33.593 31.864 1.729 RESID 21 (E): H 8.703 8.703 8.357 0.346 RESID 22 (V): N 126.675 126.675 121.116 5.559 RESID 22 (V): HA 4.617 4.617 4.875 -0.258 RESID 22 (V): C 173.843 173.843 174.373 -0.530 RESID 22 (V): CA 61.359 61.359 60.357 1.002 RESID 22 (V): CB 33.671 33.671 32.683 0.988 RESID 22 (V): H 8.936 8.936 8.641 0.295 RESID 23 (I): N 126.078 126.078 127.622 -1.544 RESID 23 (I): HA 4.473 4.473 4.421 0.052 RESID 23 (I): C 175.007 175.007 174.946 0.061 RESID 23 (I): CA 59.446 59.446 59.934 -0.488 RESID 23 (I): CB 41.237 41.237 38.241 2.996 RESID 23 (I): H 9.099 9.099 8.471 0.628 RESID 24 (D): N 127.026 127.026 128.701 -1.675 RESID 24 (D): HA 4.610 4.610 4.676 -0.066 RESID 24 (D): C 176.888 176.888 176.169 0.719 RESID 24 (D): CA 53.864 53.864 55.338 -1.474 RESID 24 (D): CB 41.032 41.032 41.298 -0.266 RESID 24 (D): H 9.152 9.152 8.823 0.329 RESID 25 (I): N 123.148 123.148 127.081 -3.933 RESID 25 (I): HA 4.592 4.592 4.195 0.397 RESID 25 (I): C 175.765 175.765 176.505 -0.740 RESID 25 (I): CA 61.112 61.112 61.795 -0.684 RESID 25 (I): CB 36.913 36.913 38.591 -1.678 RESID 25 (I): H 7.915 7.915 8.053 -0.138 RESID 26 (S): N 119.373 119.373 114.554 4.819 RESID 26 (S): HA 4.520 4.520 4.573 -0.053 RESID 26 (S): C 175.488 175.488 174.741 0.747 RESID 26 (S): CA 58.030 58.030 58.480 -0.451 RESID 26 (S): CB 64.605 64.605 64.992 -0.387 RESID 26 (S): H 9.175 9.175 8.508 0.667 RESID 27 (G): N 111.902 111.902 109.856 2.046 RESID 27 (G): C 175.418 175.418 173.573 1.845 RESID 27 (G): CA 46.435 46.435 45.590 0.846 RESID 27 (G): H 8.417 8.417 8.029 0.388 RESID 28 (G): N 106.936 106.936 108.174 -1.238 RESID 28 (G): C 177.627 177.627 174.860 2.767 RESID 28 (G): CA 45.628 45.628 45.550 0.078 RESID 28 (G): H 7.864 7.864 8.271 -0.407 RESID 29 (C): N 116.829 116.829 118.034 -1.205 RESID 29 (C): HA 4.363 4.363 4.445 -0.082 RESID 29 (C): CA 59.440 59.440 59.097 0.343 RESID 29 (C): CB 27.858 27.858 28.415 -0.557 RESID 29 (C): H 7.380 7.380 7.821 -0.441 RESID 30 (G): N 111.626 111.626 108.030 3.596 RESID 30 (G): C 173.383 173.383 174.201 -0.818 RESID 30 (G): CA 46.086 46.086 45.028 1.058 RESID 30 (G): H 8.965 8.965 7.970 0.995 RESID 31 (S): N 111.735 111.735 118.180 -6.445 RESID 31 (S): HA 4.639 4.639 3.974 0.665 RESID 31 (S): C 174.246 174.246 173.608 0.638 RESID 31 (S): CA 58.203 58.203 59.711 -1.508 RESID 31 (S): CB 64.459 64.459 63.059 1.400 RESID 31 (S): H 8.220 8.220 7.873 0.347 RESID 32 (S): N 116.259 116.259 122.131 -5.872 RESID 32 (S): HA 5.346 5.346 4.809 0.537 RESID 32 (S): C 176.363 176.363 172.611 3.752 RESID 32 (S): CA 57.400 57.400 57.491 -0.091 RESID 32 (S): CB 62.866 62.866 64.453 -1.587 RESID 32 (S): H 7.253 7.253 8.126 -0.873 RESID 33 (F): N 118.533 118.533 123.328 -4.795 RESID 33 (F): HA 5.656 5.656 4.970 0.686 RESID 33 (F): C 174.163 174.163 175.286 -1.123 RESID 33 (F): CA 56.382 56.382 56.375 0.007 RESID 33 (F): CB 44.450 44.450 41.109 3.341 RESID 33 (F): H 7.995 7.995 9.178 -1.183 RESID 34 (E): N 122.301 122.301 124.599 -2.298 RESID 34 (E): HA 5.560 5.560 4.830 0.730 RESID 34 (E): C 175.902 175.902 176.313 -0.411 RESID 34 (E): CA 54.376 54.376 55.326 -0.950 RESID 34 (E): CB 33.543 33.543 29.454 4.089 RESID 34 (E): H 9.436 9.436 8.461 0.975 RESID 35 (V): N 118.350 118.350 120.169 -1.819 RESID 35 (V): HA 5.369 5.369 5.045 0.324 RESID 35 (V): C 174.616 174.616 174.965 -0.349 RESID 35 (V): CA 59.364 59.364 59.316 0.048 RESID 35 (V): CB 36.178 36.178 34.562 1.616 RESID 35 (V): H 8.784 8.784 9.014 -0.230 RESID 36 (E): N 123.537 123.537 125.027 -1.490 RESID 36 (E): HA 4.969 4.969 4.702 0.267 RESID 36 (E): C 174.745 174.745 175.053 -0.308 RESID 36 (E): CA 55.191 55.191 55.335 -0.144 RESID 36 (E): CB 33.086 33.086 32.541 0.544 RESID 36 (E): H 8.859 8.859 8.087 0.772 RESID 37 (V): N 120.272 120.272 124.763 -4.491 RESID 37 (V): HA 4.612 4.612 4.986 -0.374 RESID 37 (V): C 172.679 172.679 174.443 -1.764 RESID 37 (V): CA 60.290 60.290 60.474 -0.183 RESID 37 (V): CB 35.021 35.021 34.484 0.537 RESID 37 (V): H 8.497 8.497 9.206 -0.709 RESID 38 (V): N 127.971 127.971 127.752 0.219 RESID 38 (V): HA 5.257 5.257 5.350 -0.093 RESID 38 (V): C 175.842 175.842 174.811 1.031 RESID 38 (V): CA 59.474 59.474 60.313 -0.839 RESID 38 (V): CB 33.115 33.115 31.431 1.684 RESID 38 (V): H 8.169 8.169 8.243 -0.074 RESID 39 (S): N 117.426 117.426 119.294 -1.868 RESID 39 (S): HA 4.821 4.821 4.715 0.106 RESID 39 (S): C 175.323 175.323 174.259 1.064 RESID 39 (S): CA 55.888 55.888 55.740 0.148 RESID 39 (S): CB 64.183 64.183 65.617 -1.434 RESID 39 (S): H 8.304 8.304 7.793 0.511 RESID 40 (E): N 131.571 131.571 123.777 7.794 RESID 40 (E): HA 4.119 4.119 4.019 0.100 RESID 40 (E): C 177.887 177.887 176.979 0.908 RESID 40 (E): CA 58.681 58.681 58.617 0.064 RESID 40 (E): CB 29.630 29.630 29.154 0.476 RESID 40 (E): H 9.911 9.911 9.006 0.905 RESID 41 (Q): N 117.534 117.534 117.633 -0.099 RESID 41 (Q): HA 3.984 3.984 4.198 -0.214 RESID 41 (Q): C 176.391 176.391 175.449 0.942 RESID 41 (Q): CA 57.443 57.443 57.116 0.327 RESID 41 (Q): CB 27.903 27.903 27.927 -0.024 RESID 41 (Q): H 8.219 8.219 7.830 0.389 RESID 42 (F): N 113.224 113.224 115.452 -2.228 RESID 42 (F): HA 4.526 4.526 4.745 -0.219 RESID 42 (F): C 175.064 175.064 175.017 0.047 RESID 42 (F): CA 54.139 54.139 54.252 -0.113 RESID 42 (F): CB 37.636 37.636 38.895 -1.258 RESID 42 (F): H 6.894 6.894 7.901 -1.007 RESID 43 (E): N 121.136 121.136 121.829 -0.693 RESID 43 (E): HA 3.967 3.967 4.401 -0.434 RESID 43 (E): CA 58.361 58.361 55.650 2.711 RESID 43 (E): CB 29.234 29.234 28.648 0.587 RESID 43 (E): H 7.469 7.469 7.468 0.001 RESID 44 (G): N 114.819 114.819 116.695 -1.876 RESID 44 (G): C 174.101 174.101 174.504 -0.403 RESID 44 (G): CA 45.625 45.625 46.218 -0.593 RESID 44 (G): H 9.014 9.014 8.623 0.391 RESID 45 (K): N 118.678 118.678 120.152 -1.474 RESID 45 (K): HA 4.689 4.689 4.556 0.133 RESID 45 (K): C 177.858 177.858 176.741 1.117 RESID 45 (K): CA 53.561 53.561 54.966 -1.405 RESID 45 (K): CB 33.441 33.441 33.466 -0.025 RESID 45 (K): H 7.932 7.932 7.426 0.506 RESID 46 (R): N 125.430 125.430 122.067 3.363 RESID 46 (R): HA 4.293 4.293 4.363 -0.070 RESID 46 (R): CA 55.779 55.779 55.866 -0.087 RESID 46 (R): H 9.288 9.288 8.691 0.597 RESID 47 (L): N 124.205 124.205 124.771 -0.566 RESID 47 (L): HA 3.702 3.702 3.784 -0.082 RESID 47 (L): C 178.476 178.476 179.046 -0.570 RESID 47 (L): CA 60.689 60.689 58.597 2.092 RESID 47 (L): H 8.320 8.320 8.922 -0.602 RESID 48 (L): N 115.874 115.874 119.336 -3.462 RESID 48 (L): HA 3.772 3.772 4.243 -0.471 RESID 48 (L): C 179.985 179.985 178.687 1.298 RESID 48 (L): CA 58.623 58.623 57.959 0.664 RESID 48 (L): H 8.587 8.587 8.233 0.354 RESID 49 (E): N 118.216 118.216 118.364 -0.148 RESID 49 (E): HA 4.108 4.108 3.985 0.123 RESID 49 (E): C 177.944 177.944 179.066 -1.122 RESID 49 (E): CA 58.418 58.418 59.003 -0.585 RESID 49 (E): H 6.964 6.964 7.960 -0.996 RESID 50 (R): N 119.674 119.674 121.327 -1.653 RESID 50 (R): HA 3.917 3.917 4.344 -0.427 RESID 50 (R): CA 59.074 59.074 59.598 -0.524 RESID 50 (R): CB 29.011 29.011 30.010 -0.999 RESID 50 (R): H 7.991 7.991 8.441 -0.450 RESID 51 (H): N 117.056 117.056 117.856 -0.800 RESID 51 (H): HA 3.996 3.996 4.424 -0.428 RESID 51 (H): C 176.638 176.638 177.955 -1.317 RESID 51 (H): H 8.294 8.294 8.075 0.219 RESID 52 (R): N 120.626 120.626 119.966 0.660 RESID 52 (R): HA 4.218 4.218 4.150 0.068 RESID 52 (R): C 179.014 179.014 177.734 1.280 RESID 52 (R): CA 59.992 59.992 58.453 1.539 RESID 52 (R): CB 29.559 29.559 30.136 -0.577 RESID 52 (R): H 8.001 8.001 8.435 -0.434 RESID 53 (M): N 119.087 119.087 117.686 1.401 RESID 53 (M): HA 4.006 4.006 4.468 -0.462 RESID 53 (M): C 179.286 179.286 177.881 1.405 RESID 53 (M): CA 59.404 59.404 57.300 2.103 RESID 53 (M): CB 34.976 34.976 32.813 2.163 RESID 53 (M): H 8.162 8.162 7.677 0.485 RESID 54 (V): N 120.886 120.886 119.896 0.990 RESID 54 (V): HA 3.425 3.425 3.662 -0.237 RESID 54 (V): C 176.296 176.296 177.488 -1.192 RESID 54 (V): CA 66.833 66.833 66.350 0.483 RESID 54 (V): CB 31.444 31.444 32.328 -0.884 RESID 54 (V): H 7.790 7.790 7.795 -0.005 RESID 55 (N): N 116.881 116.881 117.401 -0.520 RESID 55 (N): HA 4.013 4.013 4.513 -0.500 RESID 55 (N): C 178.422 178.422 176.610 1.812 RESID 55 (N): CA 57.129 57.129 55.178 1.950 RESID 55 (N): CB 38.867 38.867 38.470 0.397 RESID 55 (N): H 8.032 8.032 8.189 -0.157 RESID 56 (A): N 121.164 121.164 122.849 -1.685 RESID 56 (A): HA 4.083 4.083 4.155 -0.072 RESID 56 (A): C 180.700 180.700 178.673 2.027 RESID 56 (A): CA 54.600 54.600 54.527 0.073 RESID 56 (A): CB 18.262 18.262 18.060 0.202 RESID 56 (A): H 8.578 8.578 7.792 0.786 RESID 57 (A): N 121.156 121.156 119.182 1.974 RESID 57 (A): HA 4.032 4.032 4.411 -0.379 RESID 57 (A): C 177.240 177.240 177.137 0.103 RESID 57 (A): CA 54.087 54.087 53.871 0.216 RESID 57 (A): CB 18.462 18.462 19.060 -0.598 RESID 57 (A): H 7.609 7.609 7.542 0.067 RESID 58 (L): N 116.065 116.065 115.894 0.171 RESID 58 (L): HA 4.895 4.895 4.979 -0.084 RESID 58 (L): C 176.446 176.446 177.571 -1.125 RESID 58 (L): CA 52.521 52.521 54.713 -2.192 RESID 58 (L): CB 42.753 42.753 42.995 -0.242 RESID 58 (L): H 6.995 6.995 7.728 -0.733 RESID 59 (E): N 120.288 120.288 121.823 -1.535 RESID 59 (E): HA 3.774 3.774 4.000 -0.226 RESID 59 (E): CA 60.736 60.736 59.823 0.913 RESID 59 (E): CB 30.007 30.007 29.274 0.733 RESID 59 (E): H 7.034 7.034 8.242 -1.208 RESID 60 (E): N 116.322 116.322 117.993 -1.671 RESID 60 (E): HA 4.030 4.030 4.097 -0.067 RESID 60 (E): C 179.270 179.270 178.073 1.197 RESID 60 (E): CA 58.693 58.693 59.036 -0.343 RESID 60 (E): CB 29.316 29.316 28.259 1.057 RESID 60 (E): H 8.622 8.622 8.672 -0.050 RESID 61 (E): N 121.506 121.506 119.678 1.828 RESID 61 (E): HA 3.890 3.890 4.097 -0.207 RESID 61 (E): C 179.010 179.010 178.324 0.686 RESID 61 (E): CA 60.962 60.962 59.172 1.790 RESID 61 (E): CB 28.475 28.475 29.165 -0.690 RESID 61 (E): H 8.946 8.946 8.147 0.799 RESID 62 (M): N 116.213 116.213 116.553 -0.340 RESID 62 (M): HA 4.312 4.312 4.226 0.086 RESID 62 (M): CA 56.302 56.302 58.811 -2.509 RESID 62 (M): CB 30.553 30.553 32.808 -2.255 RESID 62 (M): H 8.693 8.693 8.080 0.613 RESID 63 (K): N 116.969 116.969 115.193 1.776 RESID 63 (K): HA 4.085 4.085 4.265 -0.180 RESID 63 (K): C 177.541 177.541 177.522 0.019 RESID 63 (K): CA 58.728 58.728 56.777 1.951 RESID 63 (K): CB 32.525 32.525 32.023 0.502 RESID 63 (K): H 7.470 7.470 7.583 -0.113 RESID 64 (E): N 115.556 115.556 118.194 -2.638 RESID 64 (E): HA 4.465 4.465 4.364 0.101 RESID 64 (E): C 175.679 175.679 176.708 -1.029 RESID 64 (E): CA 55.603 55.603 56.621 -1.018 RESID 64 (E): CB 32.270 32.270 31.118 1.152 RESID 64 (E): H 7.773 7.773 7.671 0.102 RESID 65 (I): N 120.461 120.461 114.083 6.378 RESID 65 (I): HA 4.079 4.079 4.455 -0.376 RESID 65 (I): CA 61.708 61.708 59.275 2.433 RESID 65 (I): CB 40.082 40.082 39.617 0.465 RESID 65 (I): H 7.502 7.502 7.496 0.006 RESID 66 (H): N 125.683 125.683 119.717 5.966 RESID 66 (H): HA 4.545 4.545 4.708 -0.163 RESID 66 (H): CA 57.683 57.683 55.478 2.205 RESID 66 (H): CB 30.277 30.277 32.276 -1.999 RESID 66 (H): H 9.196 9.196 8.116 1.080 RESID 67 (A): N 120.229 120.229 120.353 -0.124 RESID 67 (A): HA 4.424 4.424 4.329 0.095 RESID 67 (A): C 173.834 173.834 175.045 -1.211 RESID 67 (A): CA 52.149 52.149 52.465 -0.317 RESID 67 (A): CB 21.441 21.441 20.778 0.663 RESID 67 (A): H 7.493 7.493 7.735 -0.242 RESID 68 (L): N 124.546 124.546 124.409 0.137 RESID 68 (L): HA 4.994 4.994 5.397 -0.403 RESID 68 (L): C 175.157 175.157 176.317 -1.160 RESID 68 (L): CA 53.191 53.191 54.535 -1.344 RESID 68 (L): CB 44.768 44.768 45.328 -0.560 RESID 68 (L): H 8.557 8.557 8.572 -0.015 RESID 69 (S): N 122.077 122.077 122.534 -0.457 RESID 69 (S): HA 4.677 4.677 4.727 -0.050 RESID 69 (S): C 173.548 173.548 173.441 0.107 RESID 69 (S): CA 55.803 55.803 57.675 -1.872 RESID 69 (S): CB 63.549 63.549 63.735 -0.186 RESID 69 (S): H 8.854 8.854 9.194 -0.340 RESID 70 (I): N 129.143 129.143 129.207 -0.064 RESID 70 (I): HA 4.106 4.106 4.441 -0.335 RESID 70 (I): C 175.059 175.059 175.546 -0.487 RESID 70 (I): CA 60.633 60.633 60.642 -0.009 RESID 70 (I): CB 36.427 36.427 37.564 -1.137 RESID 70 (I): H 8.922 8.922 8.699 0.223 RESID 71 (K): N 130.019 130.019 127.028 2.991 RESID 71 (K): HA 4.072 4.072 4.165 -0.093 RESID 71 (K): C 177.201 177.201 177.192 0.009 RESID 71 (K): CA 57.938 57.938 58.603 -0.665 RESID 71 (K): CB 33.426 33.426 32.683 0.743 RESID 71 (K): H 8.676 8.676 8.607 0.069 RESID 72 (K): N 113.659 113.659 118.968 -5.309 RESID 72 (K): HA 4.475 4.475 4.526 -0.051 RESID 72 (K): C 174.013 174.013 174.135 -0.122 RESID 72 (K): CA 55.964 55.964 55.664 0.300 RESID 72 (K): CB 37.694 37.694 35.231 2.463 RESID 72 (K): H 7.195 7.195 7.530 -0.335 RESID 73 (A): N 129.019 129.019 128.901 0.118 RESID 73 (A): HA 5.202 5.202 4.801 0.401 RESID 73 (A): C 175.410 175.410 175.583 -0.173 RESID 73 (A): CA 50.948 50.948 50.244 0.704 RESID 73 (A): CB 17.688 17.688 19.230 -1.542 RESID 73 (A): H 8.847 8.847 8.731 0.116 RESID 74 (Q): N 120.993 120.993 123.147 -2.154 RESID 74 (Q): HA 4.846 4.846 4.777 0.069 RESID 74 (Q): C 175.603 175.603 174.444 1.159 RESID 74 (Q): CA 54.773 54.773 54.520 0.253 RESID 74 (Q): CB 34.955 34.955 34.404 0.551 RESID 74 (Q): H 8.398 8.398 8.364 0.033 RESID 75 (T): N 111.917 111.917 112.562 -0.645 RESID 75 (T): HA 4.866 4.866 4.929 -0.063 RESID 75 (T): CA 59.600 59.600 57.832 1.768 RESID 75 (T): H 8.920 8.920 8.727 0.193 RESID 76 (P): C 177.659 177.659 177.593 0.066 RESID 76 (P): CA 66.443 66.443 65.130 1.313 RESID 76 (P): CB 31.876 31.876 31.584 0.292 RESID 77 (Q): N 114.329 114.329 118.208 -3.879 RESID 77 (Q): HA 4.066 4.066 4.144 -0.078 RESID 77 (Q): C 177.630 177.630 176.961 0.669 RESID 77 (Q): CA 58.652 58.652 58.472 0.180 RESID 77 (Q): CB 28.238 28.238 27.925 0.312 RESID 77 (Q): H 8.481 8.481 8.463 0.018 RESID 78 (Q): N 116.831 116.831 117.522 -0.691 RESID 78 (Q): HA 4.093 4.093 4.401 -0.308 RESID 78 (Q): C 176.403 176.403 177.071 -0.668 RESID 78 (Q): CA 57.293 57.293 57.216 0.077 RESID 78 (Q): CB 30.974 30.974 29.244 1.730 RESID 78 (Q): H 7.503 7.503 7.917 -0.414 RESID 79 (W): N 120.561 120.561 120.020 0.541 RESID 79 (W): HA 4.387 4.387 4.340 0.047 RESID 79 (W): C 175.429 175.429 176.443 -1.014 RESID 79 (W): CA 58.561 58.561 59.687 -1.126 RESID 79 (W): CB 30.914 30.914 30.440 0.474 RESID 79 (W): H 7.668 7.668 8.360 -0.692 RESID 80 (K): N 120.883 120.883 114.321 6.562 RESID 80 (K): HA 4.200 4.200 4.126 0.074 RESID 80 (K): CA 53.038 53.038 57.101 -4.063 RESID 80 (K): H 7.768 7.768 7.599 0.169 RESID 82 (P): C 176.919 176.919 176.109 0.810 RESID 82 (P): CA 62.940 62.940 63.716 -0.776 RESID 82 (P): CB 32.026 32.026 31.877 0.149 RESID 83 (S): N 115.592 115.592 118.990 -3.398 RESID 83 (S): HA 4.315 4.315 4.467 -0.152 RESID 83 (S): C 174.665 174.665 173.706 0.959 RESID 83 (S): CA 58.162 58.162 58.315 -0.153 RESID 83 (S): CB 63.831 63.831 63.316 0.514 RESID 83 (S): H 8.264 8.264 8.315 -0.051 RESID 84 (Q): N 122.131 122.131 119.657 2.474 RESID 84 (Q): HA 4.289 4.289 4.243 0.046 RESID 84 (Q): C 175.598 175.598 176.198 -0.600 RESID 84 (Q): CA 55.851 55.851 57.083 -1.232 RESID 84 (Q): CB 29.619 29.619 27.737 1.882 RESID 84 (Q): H 8.430 8.430 7.928 0.502 RESID 85 (D): N 121.550 121.550 117.252 4.298 RESID 85 (D): HA 4.534 4.534 4.618 -0.084 RESID 85 (D): C 176.431 176.431 177.906 -1.475 RESID 85 (D): CA 54.424 54.424 55.287 -0.863 RESID 85 (D): CB 41.270 41.270 40.877 0.393 RESID 85 (D): H 8.307 8.307 8.132 0.175 RESID 86 (S): N 116.617 116.617 115.806 0.811 RESID 86 (S): HA 4.316 4.316 4.363 -0.047 RESID 86 (S): C 174.590 174.590 174.620 -0.030 RESID 86 (S): CA 58.797 58.797 59.894 -1.097 RESID 86 (S): CB 63.667 63.667 63.675 -0.008 RESID 86 (S): H 8.231 8.231 7.936 0.295 RESID 87 (A): N 125.663 125.663 120.492 5.171 RESID 87 (A): HA 4.290 4.290 4.593 -0.303 RESID 87 (A): C 178.018 178.018 176.861 1.157 RESID 87 (A): CA 52.952 52.952 52.049 0.903 RESID 87 (A): CB 19.117 19.117 19.453 -0.336 RESID 87 (A): H 8.312 8.312 7.685 0.627 RESID 88 (T): N 112.987 112.987 114.975 -1.988 RESID 88 (T): HA 4.221 4.221 4.270 -0.049 RESID 88 (T): C 174.488 174.488 175.143 -0.655 RESID 88 (T): CA 62.115 62.115 63.873 -1.758 RESID 88 (T): CB 69.626 69.626 68.366 1.260 RESID 88 (T): H 7.997 7.997 7.950 0.047 RESID 89 (L): N 124.655 124.655 117.302 7.353 RESID 89 (L): HA 4.356 4.356 4.595 -0.239 RESID 89 (L): C 177.367 177.367 176.803 0.564 RESID 89 (L): CA 55.263 55.263 54.857 0.406 RESID 89 (L): CB 42.492 42.492 43.335 -0.843 RESID 89 (L): H 8.119 8.119 7.650 0.469 RESID 90 (T): N 115.527 115.527 112.759 2.768 RESID 90 (T): HA 4.261 4.261 4.433 -0.172 RESID 90 (T): CA 61.707 61.707 63.720 -2.013 RESID 90 (T): CB 69.825 69.825 70.473 -0.648 RESID 90 (T): H 8.086 8.086 7.505 0.582 RESID 91 (K): N 123.923 123.923 119.090 4.833 RESID 91 (K): HA 4.293 4.293 4.429 -0.136 RESID 91 (K): C 175.949 175.949 176.369 -0.420 RESID 91 (K): CA 56.164 56.164 56.722 -0.558 RESID 91 (K): CB 33.259 33.259 33.992 -0.733 RESID 91 (K): H 8.272 8.272 7.862 0.410 RESID 92 (D): N 122.237 122.237 120.303 1.934 RESID 92 (D): HA 4.510 4.510 4.480 0.030 RESID 92 (D): C 174.733 174.733 175.820 -1.087 RESID 92 (D): CA 54.535 54.535 54.308 0.227 RESID 92 (D): CB 41.111 41.111 41.270 -0.159 RESID 92 (D): H 8.340 8.340 8.228 0.112 N HA C CA CB H RESID 3 (T): -1.942 0.012 0.776 -0.638 ----- -0.408 RESID 4 (K): -0.237 -0.168 -0.546 0.540 1.270 0.209 RESID 5 (E): 0.306 -0.015 0.528 1.012 -0.621 0.102 RESID 6 (Q): 4.490 -0.172 -0.075 0.658 0.799 0.230 RESID 7 (V): -1.142 -0.459 -0.022 0.601 0.570 0.123 RESID 8 (E): -2.650 -0.343 -4.449 -0.018 0.919 0.102 RESID 9 (A): 3.791 0.280 -1.157 0.888 ----- 0.691 RESID 10 (S): 1.787 0.209 -1.267 0.734 ----- 0.567 RESID 11 (L): -3.056 -0.269 -0.044 0.079 1.376 -0.681 RESID 12 (T): 2.979 -0.555 0.372 1.008 0.367 0.779 RESID 13 (S): -2.157 -0.303 0.486 0.049 -0.562 0.328 RESID 14 (K): -4.533 0.134 0.476 -0.962 0.654 -0.758 RESID 15 (L): -2.199 -0.025 ----- 0.626 -0.916 0.100 RESID 16 (K): -0.304 -0.053 ----- -0.221 ----- 0.017 RESID 17 (P): ----- ----- 1.541 -0.241 2.919 ----- RESID 18 (I): -3.723 0.115 -1.307 -0.770 0.580 -0.166 RESID 19 (H): -2.004 -0.235 -1.295 0.840 1.839 -0.867 RESID 20 (L): 1.984 -0.774 -2.795 0.192 1.405 -0.302 RESID 21 (E): 1.820 -0.031 -0.772 0.281 1.729 0.346 RESID 22 (V): 5.559 -0.258 -0.530 1.002 0.988 0.295 RESID 23 (I): -1.544 0.052 0.061 -0.488 2.996 0.628 RESID 24 (D): -1.675 -0.066 0.719 -1.474 -0.266 0.329 RESID 25 (I): -3.933 0.397 -0.740 -0.684 -1.678 -0.138 RESID 26 (S): 4.819 -0.053 0.747 -0.451 -0.387 0.667 RESID 27 (G): 2.046 ----- 1.845 0.846 ----- 0.388 RESID 28 (G): -1.238 ----- 2.767 0.078 ----- -0.407 RESID 29 (C): -1.205 -0.082 ----- 0.343 -0.557 -0.441 RESID 30 (G): 3.596 ----- -0.818 1.058 ----- 0.995 RESID 31 (S): -6.445 0.665 0.638 -1.508 1.400 0.347 RESID 32 (S): -5.872 0.537 3.752 -0.091 -1.587 -0.873 RESID 33 (F): -4.795 0.686 -1.123 0.007 3.341 -1.183 RESID 34 (E): -2.298 0.730 -0.411 -0.950 4.089 0.975 RESID 35 (V): -1.819 0.324 -0.349 0.048 1.616 -0.230 RESID 36 (E): -1.490 0.267 -0.308 -0.144 0.544 0.772 RESID 37 (V): -4.491 -0.374 -1.764 -0.183 0.537 -0.709 RESID 38 (V): 0.219 -0.093 1.031 -0.839 1.684 -0.074 RESID 39 (S): -1.868 0.106 1.064 0.148 -1.434 0.511 RESID 40 (E): 7.794 0.100 0.908 0.064 0.476 0.905 RESID 41 (Q): -0.099 -0.214 0.942 0.327 -0.024 0.389 RESID 42 (F): -2.228 -0.219 0.047 -0.113 -1.258 -1.007 RESID 43 (E): -0.693 -0.434 ----- 2.711 0.587 0.001 RESID 44 (G): -1.876 ----- -0.403 -0.593 ----- 0.391 RESID 45 (K): -1.474 0.133 1.117 -1.405 -0.025 0.506 RESID 46 (R): 3.363 -0.070 ----- -0.087 ----- 0.597 RESID 47 (L): -0.566 -0.082 -0.570 2.092 ----- -0.602 RESID 48 (L): -3.462 -0.471 1.298 0.664 ----- 0.354 RESID 49 (E): -0.148 0.123 -1.122 -0.585 ----- -0.996 RESID 50 (R): -1.653 -0.427 ----- -0.524 -0.999 -0.450 RESID 51 (H): -0.800 -0.428 -1.317 ----- ----- 0.219 RESID 52 (R): 0.660 0.068 1.280 1.539 -0.577 -0.434 RESID 53 (M): 1.401 -0.462 1.405 2.103 2.163 0.485 RESID 54 (V): 0.990 -0.237 -1.192 0.483 -0.884 -0.005 RESID 55 (N): -0.520 -0.500 1.812 1.950 0.397 -0.157 RESID 56 (A): -1.685 -0.072 2.027 0.073 0.202 0.786 RESID 57 (A): 1.974 -0.379 0.103 0.216 -0.598 0.067 RESID 58 (L): 0.171 -0.084 -1.125 -2.192 -0.242 -0.733 RESID 59 (E): -1.535 -0.226 ----- 0.913 0.733 -1.208 RESID 60 (E): -1.671 -0.067 1.197 -0.343 1.057 -0.050 RESID 61 (E): 1.828 -0.207 0.686 1.790 -0.690 0.799 RESID 62 (M): -0.340 0.086 ----- -2.509 -2.255 0.613 RESID 63 (K): 1.776 -0.180 0.019 1.951 0.502 -0.113 RESID 64 (E): -2.638 0.101 -1.029 -1.018 1.152 0.102 RESID 65 (I): 6.378 -0.376 ----- 2.433 0.465 0.006 RESID 66 (H): 5.966 -0.163 ----- 2.205 -1.999 1.080 RESID 67 (A): -0.124 0.095 -1.211 -0.317 0.663 -0.242 RESID 68 (L): 0.137 -0.403 -1.160 -1.344 -0.560 -0.015 RESID 69 (S): -0.457 -0.050 0.107 -1.872 -0.186 -0.340 RESID 70 (I): -0.064 -0.335 -0.487 -0.009 -1.137 0.223 RESID 71 (K): 2.991 -0.093 0.009 -0.665 0.743 0.069 RESID 72 (K): -5.309 -0.051 -0.122 0.300 2.463 -0.335 RESID 73 (A): 0.118 0.401 -0.173 0.704 -1.542 0.116 RESID 74 (Q): -2.154 0.069 1.159 0.253 0.551 0.033 RESID 75 (T): -0.645 -0.063 ----- 1.768 ----- 0.193 RESID 76 (P): ----- ----- 0.066 1.313 0.292 ----- RESID 77 (Q): -3.879 -0.078 0.669 0.180 0.312 0.018 RESID 78 (Q): -0.691 -0.308 -0.668 0.077 1.730 -0.414 RESID 79 (W): 0.541 0.047 -1.014 -1.126 0.474 -0.692 RESID 80 (K): 6.562 0.074 ----- -4.063 ----- 0.169 RESID 82 (P): ----- ----- 0.810 -0.776 0.149 ----- RESID 83 (S): -3.398 -0.152 0.959 -0.153 0.514 -0.051 RESID 84 (Q): 2.474 0.046 -0.600 -1.232 1.882 0.502 RESID 85 (D): 4.298 -0.084 -1.475 -0.863 0.393 0.175 RESID 86 (S): 0.811 -0.047 -0.030 -1.097 -0.008 0.295 RESID 87 (A): 5.171 -0.303 1.157 0.903 -0.336 0.627 RESID 88 (T): -1.988 -0.049 -0.655 -1.758 1.260 0.047 RESID 89 (L): 7.353 -0.239 0.564 0.406 -0.843 0.469 RESID 90 (T): 2.768 -0.172 ----- -2.013 -0.648 0.582 RESID 91 (K): 4.833 -0.136 -0.420 -0.558 -0.733 0.410 RESID 92 (D): 1.934 0.030 -1.087 0.227 -0.159 0.112 DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 87 Average Difference: 0.014 +/- 3.109 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 90 Average Difference: 0.071 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 77 Average Difference: -0.003 +/- 1.219 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 89 Average Difference: -0.021 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 75 Average Difference: -0.348 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 87 Average Difference: -0.068 +/- 0.517 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 120.874 -0.412 RESID 2 (V): HA 4.508 4.508 4.536 -0.028 RESID 2 (V): C 174.797 174.797 173.772 1.025 RESID 2 (V): CA 61.285 61.285 61.762 -0.477 RESID 2 (V): CB 33.821 33.821 35.041 -1.220 RESID 2 (V): H 8.729 8.729 8.293 0.436 RESID 3 (T): N 113.531 113.531 114.513 -0.982 RESID 3 (T): HA 4.794 4.794 4.841 -0.047 RESID 3 (T): C 175.419 175.419 174.955 0.464 RESID 3 (T): CA 59.466 59.466 60.741 -1.275 RESID 3 (T): H 7.740 7.740 8.061 -0.321 RESID 4 (K): N 121.981 121.981 121.941 0.040 RESID 4 (K): HA 3.437 3.437 3.797 -0.360 RESID 4 (K): C 177.186 177.186 177.586 -0.400 RESID 4 (K): CA 59.716 59.716 58.799 0.917 RESID 4 (K): CB 33.210 33.210 32.201 1.009 RESID 4 (K): H 9.168 9.168 8.949 0.219 RESID 5 (E): N 117.723 117.723 117.065 0.658 RESID 5 (E): HA 4.052 4.052 4.133 -0.081 RESID 5 (E): C 179.351 179.351 178.647 0.704 RESID 5 (E): CA 60.508 60.508 59.189 1.319 RESID 5 (E): CB 28.394 28.394 29.032 -0.638 RESID 5 (E): H 8.835 8.835 8.738 0.097 RESID 6 (Q): N 122.133 122.133 118.407 3.726 RESID 6 (Q): HA 4.009 4.009 4.195 -0.186 RESID 6 (Q): C 178.109 178.109 177.945 0.164 RESID 6 (Q): CA 58.878 58.878 58.231 0.647 RESID 6 (Q): CB 28.873 28.873 27.966 0.907 RESID 6 (Q): H 7.867 7.867 7.637 0.230 RESID 7 (V): N 120.130 120.130 121.748 -1.618 RESID 7 (V): HA 3.137 3.137 3.551 -0.414 RESID 7 (V): C 177.807 177.807 178.061 -0.254 RESID 7 (V): CA 66.513 66.513 66.831 -0.318 RESID 7 (V): CB 31.241 31.241 31.089 0.152 RESID 7 (V): H 7.447 7.447 7.265 0.182 RESID 8 (E): N 117.342 117.342 120.275 -2.933 RESID 8 (E): HA 3.570 3.570 3.916 -0.346 RESID 8 (E): C 174.166 174.166 178.031 -3.865 RESID 8 (E): CA 59.699 59.699 59.544 0.155 RESID 8 (E): CB 29.844 29.844 29.091 0.753 RESID 8 (E): H 8.529 8.529 8.249 0.280 RESID 9 (A): N 124.344 124.344 120.110 4.234 RESID 9 (A): HA 4.420 4.420 4.285 0.135 RESID 9 (A): C 177.996 177.996 179.423 -1.427 RESID 9 (A): CA 55.523 55.523 54.597 0.926 RESID 9 (A): H 8.301 8.301 7.611 0.690 RESID 10 (S): N 117.198 117.198 115.280 1.918 RESID 10 (S): HA 4.374 4.374 4.161 0.213 RESID 10 (S): C 175.219 175.219 176.549 -1.330 RESID 10 (S): CA 62.207 62.207 61.455 0.752 RESID 10 (S): H 8.303 8.303 7.844 0.459 RESID 11 (L): N 118.287 118.287 121.887 -3.600 RESID 11 (L): HA 3.814 3.814 4.094 -0.280 RESID 11 (L): C 179.247 179.247 179.089 0.158 RESID 11 (L): CA 58.209 58.209 57.961 0.248 RESID 11 (L): CB 42.528 42.528 41.307 1.221 RESID 11 (L): H 7.973 7.973 8.624 -0.651 RESID 12 (T): N 116.416 116.416 113.657 2.759 RESID 12 (T): HA 3.530 3.530 4.034 -0.504 RESID 12 (T): C 176.464 176.464 176.030 0.434 RESID 12 (T): CA 67.016 67.016 66.380 0.635 RESID 12 (T): CB 68.586 68.586 68.139 0.447 RESID 12 (T): H 8.440 8.440 7.982 0.458 RESID 13 (S): N 115.144 115.144 117.020 -1.876 RESID 13 (S): HA 4.105 4.105 4.420 -0.315 RESID 13 (S): C 176.285 176.285 175.408 0.877 RESID 13 (S): CA 61.032 61.032 60.910 0.122 RESID 13 (S): CB 63.045 63.045 63.487 -0.442 RESID 13 (S): H 8.022 8.022 7.520 0.502 RESID 14 (K): N 116.028 116.028 119.866 -3.838 RESID 14 (K): HA 4.310 4.310 4.168 0.142 RESID 14 (K): C 178.041 178.041 177.557 0.484 RESID 14 (K): CA 57.842 57.842 58.576 -0.734 RESID 14 (K): CB 33.857 33.857 33.044 0.813 RESID 14 (K): H 7.466 7.466 7.786 -0.320 RESID 15 (L): N 114.405 114.405 117.594 -3.189 RESID 15 (L): HA 4.419 4.419 4.381 0.038 RESID 15 (L): CA 53.924 53.924 53.879 0.045 RESID 15 (L): CB 42.360 42.360 43.406 -1.046 RESID 15 (L): H 7.842 7.842 8.097 -0.255 RESID 16 (K): N 116.513 116.513 116.503 0.010 RESID 16 (K): HA 4.120 4.120 4.175 -0.055 RESID 16 (K): CA 56.297 56.297 56.386 -0.089 RESID 16 (K): H 7.421 7.421 7.510 -0.089 RESID 17 (P): C 177.159 177.159 175.701 1.458 RESID 17 (P): CA 62.895 62.895 63.650 -0.755 RESID 17 (P): CB 33.307 33.307 30.143 3.164 RESID 18 (I): N 116.671 116.671 120.815 -4.144 RESID 18 (I): HA 4.294 4.294 4.157 0.137 RESID 18 (I): C 175.085 175.085 176.135 -1.050 RESID 18 (I): CA 61.027 61.027 62.030 -1.003 RESID 18 (I): CB 39.016 39.016 38.913 0.103 RESID 18 (I): H 7.917 7.917 8.182 -0.265 RESID 19 (H): N 117.574 117.574 119.517 -1.943 RESID 19 (H): HA 4.442 4.442 4.770 -0.328 RESID 19 (H): C 171.727 171.727 172.900 -1.173 RESID 19 (H): CA 56.374 56.374 55.497 0.877 RESID 19 (H): CB 32.559 32.559 30.690 1.869 RESID 19 (H): H 6.968 6.968 7.870 -0.902 RESID 20 (L): N 128.803 128.803 125.825 2.978 RESID 20 (L): HA 4.806 4.806 4.994 -0.188 RESID 20 (L): C 173.636 173.636 175.647 -2.011 RESID 20 (L): CA 53.424 53.424 54.193 -0.769 RESID 20 (L): CB 45.564 45.564 44.530 1.034 RESID 20 (L): H 7.928 7.928 8.233 -0.305 RESID 21 (E): N 125.639 125.639 122.245 3.394 RESID 21 (E): HA 4.510 4.510 4.650 -0.140 RESID 21 (E): C 174.143 174.143 174.994 -0.851 RESID 21 (E): CA 55.709 55.709 55.087 0.622 RESID 21 (E): CB 33.593 33.593 32.099 1.494 RESID 21 (E): H 8.703 8.703 8.295 0.408 RESID 22 (V): N 126.675 126.675 123.990 2.685 RESID 22 (V): HA 4.617 4.617 4.698 -0.081 RESID 22 (V): C 173.843 173.843 175.778 -1.935 RESID 22 (V): CA 61.359 61.359 60.685 0.674 RESID 22 (V): CB 33.671 33.671 32.713 0.958 RESID 22 (V): H 8.936 8.936 8.123 0.812 RESID 23 (I): N 126.078 126.078 127.138 -1.060 RESID 23 (I): HA 4.473 4.473 4.329 0.144 RESID 23 (I): C 175.007 175.007 174.846 0.161 RESID 23 (I): CA 59.446 59.446 59.844 -0.398 RESID 23 (I): CB 41.237 41.237 38.067 3.170 RESID 23 (I): H 9.099 9.099 8.805 0.294 RESID 24 (D): N 127.026 127.026 129.055 -2.029 RESID 24 (D): HA 4.610 4.610 4.625 -0.015 RESID 24 (D): C 176.888 176.888 176.392 0.496 RESID 24 (D): CA 53.864 53.864 55.221 -1.357 RESID 24 (D): CB 41.032 41.032 41.132 -0.100 RESID 24 (D): H 9.152 9.152 8.678 0.474 RESID 25 (I): N 123.148 123.148 127.299 -4.151 RESID 25 (I): HA 4.592 4.592 4.139 0.453 RESID 25 (I): C 175.765 175.765 176.643 -0.878 RESID 25 (I): CA 61.112 61.112 62.023 -0.911 RESID 25 (I): CB 36.913 36.913 38.407 -1.494 RESID 25 (I): H 7.915 7.915 8.111 -0.196 RESID 26 (S): N 119.373 119.373 114.126 5.247 RESID 26 (S): HA 4.520 4.520 4.687 -0.167 RESID 26 (S): C 175.488 175.488 174.726 0.762 RESID 26 (S): CA 58.030 58.030 58.399 -0.369 RESID 26 (S): CB 64.605 64.605 65.233 -0.628 RESID 26 (S): H 9.175 9.175 8.419 0.756 RESID 27 (G): N 111.902 111.902 109.229 2.673 RESID 27 (G): C 175.418 175.418 173.243 2.175 RESID 27 (G): CA 46.435 46.435 45.688 0.747 RESID 27 (G): H 8.417 8.417 7.919 0.498 RESID 28 (G): N 106.936 106.936 107.061 -0.125 RESID 28 (G): C 177.627 177.627 174.912 2.715 RESID 28 (G): CA 45.628 45.628 45.826 -0.198 RESID 28 (G): H 7.864 7.864 8.271 -0.407 RESID 29 (C): N 116.829 116.829 118.564 -1.735 RESID 29 (C): HA 4.363 4.363 4.486 -0.123 RESID 29 (C): CA 59.440 59.440 59.819 -0.379 RESID 29 (C): CB 27.858 27.858 27.918 -0.060 RESID 29 (C): H 7.380 7.380 7.891 -0.511 RESID 30 (G): N 111.626 111.626 108.294 3.332 RESID 30 (G): C 173.383 173.383 174.237 -0.854 RESID 30 (G): CA 46.086 46.086 45.111 0.975 RESID 30 (G): H 8.965 8.965 8.056 0.909 RESID 31 (S): N 111.735 111.735 118.250 -6.515 RESID 31 (S): HA 4.639 4.639 3.924 0.715 RESID 31 (S): C 174.246 174.246 173.587 0.659 RESID 31 (S): CA 58.203 58.203 59.657 -1.454 RESID 31 (S): CB 64.459 64.459 63.011 1.448 RESID 31 (S): H 8.220 8.220 7.848 0.372 RESID 32 (S): N 116.259 116.259 122.160 -5.901 RESID 32 (S): HA 5.346 5.346 4.694 0.652 RESID 32 (S): C 176.363 176.363 172.403 3.960 RESID 32 (S): CA 57.400 57.400 57.540 -0.140 RESID 32 (S): CB 62.866 62.866 64.658 -1.792 RESID 32 (S): H 7.253 7.253 8.304 -1.051 RESID 33 (F): N 118.533 118.533 123.397 -4.864 RESID 33 (F): HA 5.656 5.656 4.994 0.662 RESID 33 (F): C 174.163 174.163 175.058 -0.895 RESID 33 (F): CA 56.382 56.382 56.429 -0.047 RESID 33 (F): CB 44.450 44.450 42.374 2.076 RESID 33 (F): H 7.995 7.995 9.094 -1.099 RESID 34 (E): N 122.301 122.301 122.045 0.256 RESID 34 (E): HA 5.560 5.560 5.133 0.427 RESID 34 (E): C 175.902 175.902 175.523 0.379 RESID 34 (E): CA 54.376 54.376 55.079 -0.703 RESID 34 (E): CB 33.543 33.543 32.224 1.319 RESID 34 (E): H 9.436 9.436 8.614 0.822 RESID 35 (V): N 118.350 118.350 125.960 -7.610 RESID 35 (V): HA 5.369 5.369 4.351 1.018 RESID 35 (V): C 174.616 174.616 173.875 0.741 RESID 35 (V): CA 59.364 59.364 60.559 -1.195 RESID 35 (V): CB 36.178 36.178 33.793 2.385 RESID 35 (V): H 8.784 8.784 8.664 0.120 RESID 36 (E): N 123.537 123.537 128.912 -5.375 RESID 36 (E): HA 4.969 4.969 4.661 0.308 RESID 36 (E): C 174.745 174.745 175.214 -0.469 RESID 36 (E): CA 55.191 55.191 54.784 0.407 RESID 36 (E): CB 33.086 33.086 31.269 1.817 RESID 36 (E): H 8.859 8.859 8.247 0.612 RESID 37 (V): N 120.272 120.272 122.643 -2.371 RESID 37 (V): HA 4.612 4.612 5.778 -1.166 RESID 37 (V): C 172.679 172.679 174.571 -1.892 RESID 37 (V): CA 60.290 60.290 58.778 1.512 RESID 37 (V): CB 35.021 35.021 35.327 -0.306 RESID 37 (V): H 8.497 8.497 8.640 -0.143 RESID 38 (V): N 127.971 127.971 122.440 5.531 RESID 38 (V): HA 5.257 5.257 5.295 -0.038 RESID 38 (V): C 175.842 175.842 174.823 1.019 RESID 38 (V): CA 59.474 59.474 60.800 -1.327 RESID 38 (V): CB 33.115 33.115 31.866 1.249 RESID 38 (V): H 8.169 8.169 8.460 -0.291 RESID 39 (S): N 117.426 117.426 119.149 -1.723 RESID 39 (S): HA 4.821 4.821 4.735 0.086 RESID 39 (S): C 175.323 175.323 174.152 1.171 RESID 39 (S): CA 55.888 55.888 55.925 -0.037 RESID 39 (S): CB 64.183 64.183 65.656 -1.473 RESID 39 (S): H 8.304 8.304 7.986 0.318 RESID 40 (E): N 131.571 131.571 123.619 7.952 RESID 40 (E): HA 4.119 4.119 4.031 0.088 RESID 40 (E): C 177.887 177.887 176.934 0.953 RESID 40 (E): CA 58.681 58.681 58.548 0.133 RESID 40 (E): CB 29.630 29.630 29.035 0.595 RESID 40 (E): H 9.911 9.911 9.030 0.881 RESID 41 (Q): N 117.534 117.534 117.465 0.069 RESID 41 (Q): HA 3.984 3.984 4.155 -0.171 RESID 41 (Q): C 176.391 176.391 175.554 0.837 RESID 41 (Q): CA 57.443 57.443 56.262 1.181 RESID 41 (Q): CB 27.903 27.903 27.541 0.362 RESID 41 (Q): H 8.219 8.219 7.865 0.354 RESID 42 (F): N 113.224 113.224 116.970 -3.746 RESID 42 (F): HA 4.526 4.526 4.687 -0.161 RESID 42 (F): C 175.064 175.064 175.053 0.011 RESID 42 (F): CA 54.139 54.139 54.774 -0.635 RESID 42 (F): CB 37.636 37.636 38.384 -0.748 RESID 42 (F): H 6.894 6.894 7.889 -0.995 RESID 43 (E): N 121.136 121.136 122.074 -0.938 RESID 43 (E): HA 3.967 3.967 4.411 -0.444 RESID 43 (E): CA 58.361 58.361 56.128 2.233 RESID 43 (E): CB 29.234 29.234 29.207 0.027 RESID 43 (E): H 7.469 7.469 7.441 0.028 RESID 44 (G): N 114.819 114.819 116.919 -2.100 RESID 44 (G): C 174.101 174.101 174.175 -0.074 RESID 44 (G): CA 45.625 45.625 45.940 -0.315 RESID 44 (G): H 9.014 9.014 8.886 0.128 RESID 45 (K): N 118.678 118.678 119.984 -1.306 RESID 45 (K): HA 4.689 4.689 4.609 0.080 RESID 45 (K): C 177.858 177.858 176.643 1.215 RESID 45 (K): CA 53.561 53.561 54.704 -1.143 RESID 45 (K): CB 33.441 33.441 34.128 -0.687 RESID 45 (K): H 7.932 7.932 7.501 0.431 RESID 46 (R): N 125.430 125.430 121.528 3.902 RESID 46 (R): HA 4.293 4.293 4.514 -0.221 RESID 46 (R): CA 55.779 55.779 55.336 0.444 RESID 46 (R): H 9.288 9.288 8.711 0.577 RESID 47 (L): N 124.205 124.205 124.082 0.123 RESID 47 (L): HA 3.702 3.702 3.629 0.073 RESID 47 (L): C 178.476 178.476 177.998 0.478 RESID 47 (L): CA 60.689 60.689 57.942 2.747 RESID 47 (L): H 8.320 8.320 8.771 -0.451 RESID 48 (L): N 115.874 115.874 118.666 -2.792 RESID 48 (L): HA 3.772 3.772 4.051 -0.279 RESID 48 (L): C 179.985 179.985 179.288 0.697 RESID 48 (L): CA 58.623 58.623 57.819 0.804 RESID 48 (L): H 8.587 8.587 7.963 0.624 RESID 49 (E): N 118.216 118.216 118.602 -0.386 RESID 49 (E): HA 4.108 4.108 4.039 0.069 RESID 49 (E): C 177.944 177.944 179.493 -1.549 RESID 49 (E): CA 58.418 58.418 59.093 -0.675 RESID 49 (E): H 6.964 6.964 7.989 -1.025 RESID 50 (R): N 119.674 119.674 119.723 -0.049 RESID 50 (R): HA 3.917 3.917 4.444 -0.527 RESID 50 (R): CA 59.074 59.074 59.662 -0.588 RESID 50 (R): CB 29.011 29.011 30.168 -1.157 RESID 50 (R): H 7.991 7.991 8.435 -0.444 RESID 51 (H): N 117.056 117.056 117.749 -0.693 RESID 51 (H): HA 3.996 3.996 4.463 -0.467 RESID 51 (H): C 176.638 176.638 177.806 -1.168 RESID 51 (H): H 8.294 8.294 8.280 0.014 RESID 52 (R): N 120.626 120.626 119.213 1.413 RESID 52 (R): HA 4.218 4.218 4.108 0.110 RESID 52 (R): C 179.014 179.014 177.561 1.453 RESID 52 (R): CA 59.992 59.992 59.131 0.861 RESID 52 (R): CB 29.559 29.559 30.087 -0.528 RESID 52 (R): H 8.001 8.001 8.396 -0.395 RESID 53 (M): N 119.087 119.087 117.791 1.296 RESID 53 (M): HA 4.006 4.006 4.469 -0.463 RESID 53 (M): C 179.286 179.286 178.062 1.224 RESID 53 (M): CA 59.404 59.404 57.136 2.268 RESID 53 (M): CB 34.976 34.976 32.806 2.170 RESID 53 (M): H 8.162 8.162 7.666 0.496 RESID 54 (V): N 120.886 120.886 120.313 0.573 RESID 54 (V): HA 3.425 3.425 3.673 -0.248 RESID 54 (V): C 176.296 176.296 177.813 -1.517 RESID 54 (V): CA 66.833 66.833 66.377 0.455 RESID 54 (V): CB 31.444 31.444 32.370 -0.926 RESID 54 (V): H 7.790 7.790 7.991 -0.201 RESID 55 (N): N 116.881 116.881 118.478 -1.597 RESID 55 (N): HA 4.013 4.013 4.582 -0.569 RESID 55 (N): C 178.422 178.422 176.773 1.649 RESID 55 (N): CA 57.129 57.129 55.269 1.860 RESID 55 (N): CB 38.867 38.867 38.470 0.397 RESID 55 (N): H 8.032 8.032 8.444 -0.412 RESID 56 (A): N 121.164 121.164 122.350 -1.186 RESID 56 (A): HA 4.083 4.083 4.170 -0.087 RESID 56 (A): C 180.700 180.700 178.733 1.967 RESID 56 (A): CA 54.600 54.600 54.424 0.176 RESID 56 (A): CB 18.262 18.262 18.146 0.116 RESID 56 (A): H 8.578 8.578 7.771 0.807 RESID 57 (A): N 121.156 121.156 118.621 2.535 RESID 57 (A): HA 4.032 4.032 4.332 -0.300 RESID 57 (A): C 177.240 177.240 177.357 -0.117 RESID 57 (A): CA 54.087 54.087 53.858 0.229 RESID 57 (A): CB 18.462 18.462 19.021 -0.559 RESID 57 (A): H 7.609 7.609 7.573 0.036 RESID 58 (L): N 116.065 116.065 116.950 -0.885 RESID 58 (L): HA 4.895 4.895 4.505 0.390 RESID 58 (L): C 176.446 176.446 177.491 -1.045 RESID 58 (L): CA 52.521 52.521 55.156 -2.635 RESID 58 (L): CB 42.753 42.753 42.733 0.020 RESID 58 (L): H 6.995 6.995 7.506 -0.511 RESID 59 (E): N 120.288 120.288 121.793 -1.505 RESID 59 (E): HA 3.774 3.774 4.059 -0.285 RESID 59 (E): CA 60.736 60.736 59.585 1.151 RESID 59 (E): CB 30.007 30.007 29.057 0.950 RESID 59 (E): H 7.034 7.034 8.041 -1.007 RESID 60 (E): N 116.322 116.322 118.264 -1.942 RESID 60 (E): HA 4.030 4.030 4.079 -0.049 RESID 60 (E): C 179.270 179.270 178.136 1.134 RESID 60 (E): CA 58.693 58.693 59.100 -0.407 RESID 60 (E): CB 29.316 29.316 28.911 0.405 RESID 60 (E): H 8.622 8.622 8.683 -0.061 RESID 61 (E): N 121.506 121.506 118.618 2.888 RESID 61 (E): HA 3.890 3.890 4.131 -0.241 RESID 61 (E): C 179.010 179.010 178.156 0.854 RESID 61 (E): CA 60.962 60.962 58.786 2.176 RESID 61 (E): CB 28.475 28.475 29.174 -0.699 RESID 61 (E): H 8.946 8.946 8.000 0.946 RESID 62 (M): N 116.213 116.213 118.083 -1.870 RESID 62 (M): HA 4.312 4.312 4.177 0.135 RESID 62 (M): CA 56.302 56.302 58.636 -2.334 RESID 62 (M): CB 30.553 30.553 32.707 -2.154 RESID 62 (M): H 8.693 8.693 8.102 0.591 RESID 63 (K): N 116.969 116.969 115.666 1.303 RESID 63 (K): HA 4.085 4.085 4.234 -0.149 RESID 63 (K): C 177.541 177.541 177.604 -0.063 RESID 63 (K): CA 58.728 58.728 57.350 1.378 RESID 63 (K): CB 32.525 32.525 32.321 0.204 RESID 63 (K): H 7.470 7.470 7.386 0.084 RESID 64 (E): N 115.556 115.556 119.420 -3.864 RESID 64 (E): HA 4.465 4.465 4.291 0.174 RESID 64 (E): C 175.679 175.679 176.667 -0.988 RESID 64 (E): CA 55.603 55.603 56.914 -1.311 RESID 64 (E): CB 32.270 32.270 30.768 1.502 RESID 64 (E): H 7.773 7.773 7.754 0.019 RESID 65 (I): N 120.461 120.461 113.219 7.242 RESID 65 (I): HA 4.079 4.079 4.527 -0.448 RESID 65 (I): CA 61.708 61.708 59.335 2.373 RESID 65 (I): CB 40.082 40.082 40.472 -0.390 RESID 65 (I): H 7.502 7.502 7.422 0.080 RESID 66 (H): N 125.683 125.683 119.546 6.137 RESID 66 (H): HA 4.545 4.545 4.747 -0.202 RESID 66 (H): CA 57.683 57.683 55.137 2.546 RESID 66 (H): CB 30.277 30.277 31.876 -1.599 RESID 66 (H): H 9.196 9.196 8.253 0.943 RESID 67 (A): N 120.229 120.229 121.407 -1.178 RESID 67 (A): HA 4.424 4.424 4.343 0.081 RESID 67 (A): C 173.834 173.834 174.839 -1.005 RESID 67 (A): CA 52.149 52.149 52.281 -0.132 RESID 67 (A): CB 21.441 21.441 20.640 0.801 RESID 67 (A): H 7.493 7.493 7.931 -0.438 RESID 68 (L): N 124.546 124.546 125.017 -0.471 RESID 68 (L): HA 4.994 4.994 4.924 0.070 RESID 68 (L): C 175.157 175.157 175.755 -0.598 RESID 68 (L): CA 53.191 53.191 54.373 -1.182 RESID 68 (L): CB 44.768 44.768 45.154 -0.386 RESID 68 (L): H 8.557 8.557 8.563 -0.006 RESID 69 (S): N 122.077 122.077 120.694 1.383 RESID 69 (S): HA 4.677 4.677 4.702 -0.025 RESID 69 (S): C 173.548 173.548 173.724 -0.176 RESID 69 (S): CA 55.803 55.803 56.715 -0.912 RESID 69 (S): CB 63.549 63.549 63.784 -0.235 RESID 69 (S): H 8.854 8.854 9.113 -0.259 RESID 70 (I): N 129.143 129.143 130.470 -1.327 RESID 70 (I): HA 4.106 4.106 4.471 -0.365 RESID 70 (I): C 175.059 175.059 175.221 -0.162 RESID 70 (I): CA 60.633 60.633 60.478 0.155 RESID 70 (I): CB 36.427 36.427 37.544 -1.117 RESID 70 (I): H 8.922 8.922 8.645 0.277 RESID 71 (K): N 130.019 130.019 126.782 3.237 RESID 71 (K): HA 4.072 4.072 4.061 0.011 RESID 71 (K): C 177.201 177.201 177.123 0.078 RESID 71 (K): CA 57.938 57.938 58.828 -0.890 RESID 71 (K): CB 33.426 33.426 32.796 0.630 RESID 71 (K): H 8.676 8.676 8.014 0.661 RESID 72 (K): N 113.659 113.659 118.456 -4.797 RESID 72 (K): HA 4.475 4.475 4.560 -0.085 RESID 72 (K): C 174.013 174.013 174.276 -0.263 RESID 72 (K): CA 55.964 55.964 55.289 0.675 RESID 72 (K): CB 37.694 37.694 34.827 2.867 RESID 72 (K): H 7.195 7.195 7.437 -0.242 RESID 73 (A): N 129.019 129.019 128.588 0.431 RESID 73 (A): HA 5.202 5.202 4.011 1.192 RESID 73 (A): C 175.410 175.410 175.130 0.280 RESID 73 (A): CA 50.948 50.948 50.352 0.596 RESID 73 (A): CB 17.688 17.688 19.191 -1.503 RESID 73 (A): H 8.847 8.847 8.742 0.105 RESID 74 (Q): N 120.993 120.993 122.560 -1.567 RESID 74 (Q): HA 4.846 4.846 4.783 0.063 RESID 74 (Q): C 175.603 175.603 174.540 1.063 RESID 74 (Q): CA 54.773 54.773 54.494 0.279 RESID 74 (Q): CB 34.955 34.955 34.320 0.635 RESID 74 (Q): H 8.398 8.398 7.871 0.527 RESID 75 (T): N 111.917 111.917 112.220 -0.303 RESID 75 (T): HA 4.866 4.866 4.928 -0.062 RESID 75 (T): CA 59.600 59.600 57.800 1.800 RESID 75 (T): H 8.920 8.920 8.784 0.136 RESID 76 (P): C 177.659 177.659 177.215 0.444 RESID 76 (P): CA 66.443 66.443 65.265 1.178 RESID 76 (P): CB 31.876 31.876 31.467 0.409 RESID 77 (Q): N 114.329 114.329 116.163 -1.834 RESID 77 (Q): HA 4.066 4.066 4.154 -0.088 RESID 77 (Q): C 177.630 177.630 176.765 0.865 RESID 77 (Q): CA 58.652 58.652 58.379 0.273 RESID 77 (Q): CB 28.238 28.238 28.608 -0.370 RESID 77 (Q): H 8.481 8.481 8.474 0.007 RESID 78 (Q): N 116.831 116.831 117.439 -0.608 RESID 78 (Q): HA 4.093 4.093 4.437 -0.344 RESID 78 (Q): C 176.403 176.403 177.656 -1.253 RESID 78 (Q): CA 57.293 57.293 57.581 -0.288 RESID 78 (Q): CB 30.974 30.974 29.268 1.706 RESID 78 (Q): H 7.503 7.503 7.778 -0.275 RESID 79 (W): N 120.561 120.561 121.523 -0.962 RESID 79 (W): HA 4.387 4.387 4.359 0.028 RESID 79 (W): C 175.429 175.429 175.917 -0.488 RESID 79 (W): CA 58.561 58.561 60.292 -1.731 RESID 79 (W): CB 30.914 30.914 30.053 0.861 RESID 79 (W): H 7.668 7.668 8.465 -0.797 RESID 80 (K): N 120.883 120.883 115.617 5.266 RESID 80 (K): HA 4.200 4.200 4.680 -0.480 RESID 80 (K): CA 53.038 53.038 52.849 0.189 RESID 80 (K): H 7.768 7.768 7.437 0.331 RESID 82 (P): C 176.919 176.919 176.335 0.584 RESID 82 (P): CA 62.940 62.940 64.126 -1.186 RESID 82 (P): CB 32.026 32.026 31.445 0.581 RESID 83 (S): N 115.592 115.592 118.134 -2.542 RESID 83 (S): HA 4.315 4.315 4.492 -0.177 RESID 83 (S): C 174.665 174.665 174.148 0.517 RESID 83 (S): CA 58.162 58.162 58.753 -0.591 RESID 83 (S): CB 63.831 63.831 63.718 0.113 RESID 83 (S): H 8.264 8.264 8.360 -0.096 RESID 84 (Q): N 122.131 122.131 119.966 2.165 RESID 84 (Q): HA 4.289 4.289 4.483 -0.194 RESID 84 (Q): C 175.598 175.598 176.670 -1.072 RESID 84 (Q): CA 55.851 55.851 57.146 -1.295 RESID 84 (Q): CB 29.619 29.619 29.309 0.310 RESID 84 (Q): H 8.430 8.430 8.261 0.169 RESID 85 (D): N 121.550 121.550 116.294 5.256 RESID 85 (D): HA 4.534 4.534 4.559 -0.025 RESID 85 (D): C 176.431 176.431 177.717 -1.286 RESID 85 (D): CA 54.424 54.424 55.611 -1.187 RESID 85 (D): CB 41.270 41.270 40.515 0.755 RESID 85 (D): H 8.307 8.307 8.280 0.027 RESID 86 (S): N 116.617 116.617 115.443 1.174 RESID 86 (S): HA 4.316 4.316 4.347 -0.031 RESID 86 (S): C 174.590 174.590 175.997 -1.407 RESID 86 (S): CA 58.797 58.797 59.242 -0.445 RESID 86 (S): CB 63.667 63.667 63.249 0.417 RESID 86 (S): H 8.231 8.231 8.185 0.046 RESID 87 (A): N 125.663 125.663 121.618 4.045 RESID 87 (A): HA 4.290 4.290 4.328 -0.038 RESID 87 (A): C 178.018 178.018 177.592 0.426 RESID 87 (A): CA 52.952 52.952 53.805 -0.853 RESID 87 (A): CB 19.117 19.117 18.919 0.198 RESID 87 (A): H 8.312 8.312 7.959 0.353 RESID 88 (T): N 112.987 112.987 112.377 0.610 RESID 88 (T): HA 4.221 4.221 4.346 -0.125 RESID 88 (T): C 174.488 174.488 174.161 0.327 RESID 88 (T): CA 62.115 62.115 63.239 -1.124 RESID 88 (T): CB 69.626 69.626 68.665 0.961 RESID 88 (T): H 7.997 7.997 7.158 0.839 RESID 89 (L): N 124.655 124.655 121.285 3.370 RESID 89 (L): HA 4.356 4.356 4.675 -0.319 RESID 89 (L): C 177.367 177.367 176.529 0.838 RESID 89 (L): CA 55.263 55.263 56.365 -1.102 RESID 89 (L): CB 42.492 42.492 44.553 -2.061 RESID 89 (L): H 8.119 8.119 7.508 0.611 RESID 90 (T): N 115.527 115.527 110.113 5.414 RESID 90 (T): HA 4.261 4.261 4.410 -0.149 RESID 90 (T): CA 61.707 61.707 61.991 -0.284 RESID 90 (T): CB 69.825 69.825 69.848 -0.023 RESID 90 (T): H 8.086 8.086 8.030 0.056 RESID 91 (K): N 123.923 123.923 119.372 4.551 RESID 91 (K): HA 4.293 4.293 4.379 -0.086 RESID 91 (K): C 175.949 175.949 174.816 1.133 RESID 91 (K): CA 56.164 56.164 56.490 -0.326 RESID 91 (K): CB 33.259 33.259 32.349 0.910 RESID 91 (K): H 8.272 8.272 8.018 0.254 RESID 92 (D): N 122.237 122.237 119.038 3.199 RESID 92 (D): HA 4.510 4.510 4.512 -0.002 RESID 92 (D): C 174.733 174.733 176.247 -1.514 RESID 92 (D): CA 54.535 54.535 54.236 0.299 RESID 92 (D): CB 41.111 41.111 40.438 0.673 RESID 92 (D): H 8.340 8.340 8.196 0.144 N HA C CA CB H RESID 3 (T): -0.982 -0.047 0.464 -1.275 ----- -0.321 RESID 4 (K): 0.040 -0.360 -0.400 0.917 1.009 0.219 RESID 5 (E): 0.658 -0.081 0.704 1.319 -0.638 0.097 RESID 6 (Q): 3.726 -0.186 0.164 0.647 0.907 0.230 RESID 7 (V): -1.618 -0.414 -0.254 -0.318 0.152 0.182 RESID 8 (E): -2.933 -0.346 -3.865 0.155 0.753 0.280 RESID 9 (A): 4.234 0.135 -1.427 0.926 ----- 0.690 RESID 10 (S): 1.918 0.213 -1.330 0.752 ----- 0.459 RESID 11 (L): -3.600 -0.280 0.158 0.248 1.221 -0.651 RESID 12 (T): 2.759 -0.504 0.434 0.635 0.447 0.458 RESID 13 (S): -1.876 -0.315 0.877 0.122 -0.442 0.502 RESID 14 (K): -3.838 0.142 0.484 -0.734 0.813 -0.320 RESID 15 (L): -3.189 0.038 ----- 0.045 -1.046 -0.255 RESID 16 (K): 0.010 -0.055 ----- -0.089 ----- -0.089 RESID 17 (P): ----- ----- 1.458 -0.755 3.164 ----- RESID 18 (I): -4.144 0.137 -1.050 -1.003 0.103 -0.265 RESID 19 (H): -1.943 -0.328 -1.173 0.877 1.869 -0.902 RESID 20 (L): 2.978 -0.188 -2.011 -0.769 1.034 -0.305 RESID 21 (E): 3.394 -0.140 -0.851 0.622 1.494 0.408 RESID 22 (V): 2.685 -0.081 -1.935 0.674 0.958 0.812 RESID 23 (I): -1.060 0.144 0.161 -0.398 3.170 0.294 RESID 24 (D): -2.029 -0.015 0.496 -1.357 -0.100 0.474 RESID 25 (I): -4.151 0.453 -0.878 -0.911 -1.494 -0.196 RESID 26 (S): 5.247 -0.167 0.762 -0.369 -0.628 0.756 RESID 27 (G): 2.673 ----- 2.175 0.747 ----- 0.498 RESID 28 (G): -0.125 ----- 2.715 -0.198 ----- -0.407 RESID 29 (C): -1.735 -0.123 ----- -0.379 -0.060 -0.511 RESID 30 (G): 3.332 ----- -0.854 0.975 ----- 0.909 RESID 31 (S): -6.515 0.715 0.659 -1.454 1.448 0.372 RESID 32 (S): -5.901 0.652 3.960 -0.140 -1.792 -1.051 RESID 33 (F): -4.864 0.662 -0.895 -0.047 2.076 -1.099 RESID 34 (E): 0.256 0.427 0.379 -0.703 1.319 0.822 RESID 35 (V): -7.610 1.018 0.741 -1.195 2.385 0.120 RESID 36 (E): -5.375 0.308 -0.469 0.407 1.817 0.612 RESID 37 (V): -2.371 -1.166 -1.892 1.512 -0.306 -0.143 RESID 38 (V): 5.531 -0.038 1.019 -1.327 1.249 -0.291 RESID 39 (S): -1.723 0.086 1.171 -0.037 -1.473 0.318 RESID 40 (E): 7.952 0.088 0.953 0.133 0.595 0.881 RESID 41 (Q): 0.069 -0.171 0.837 1.181 0.362 0.354 RESID 42 (F): -3.746 -0.161 0.011 -0.635 -0.748 -0.995 RESID 43 (E): -0.938 -0.444 ----- 2.233 0.027 0.028 RESID 44 (G): -2.100 ----- -0.074 -0.315 ----- 0.128 RESID 45 (K): -1.306 0.080 1.215 -1.143 -0.687 0.431 RESID 46 (R): 3.902 -0.221 ----- 0.444 ----- 0.577 RESID 47 (L): 0.123 0.073 0.478 2.747 ----- -0.451 RESID 48 (L): -2.792 -0.279 0.697 0.804 ----- 0.624 RESID 49 (E): -0.386 0.069 -1.549 -0.675 ----- -1.025 RESID 50 (R): -0.049 -0.527 ----- -0.588 -1.157 -0.444 RESID 51 (H): -0.693 -0.467 -1.168 ----- ----- 0.014 RESID 52 (R): 1.413 0.110 1.453 0.861 -0.528 -0.395 RESID 53 (M): 1.296 -0.463 1.224 2.268 2.170 0.496 RESID 54 (V): 0.573 -0.248 -1.517 0.455 -0.926 -0.201 RESID 55 (N): -1.597 -0.569 1.649 1.860 0.397 -0.412 RESID 56 (A): -1.186 -0.087 1.967 0.176 0.116 0.807 RESID 57 (A): 2.535 -0.300 -0.117 0.229 -0.559 0.036 RESID 58 (L): -0.885 0.390 -1.045 -2.635 0.020 -0.511 RESID 59 (E): -1.505 -0.285 ----- 1.151 0.950 -1.007 RESID 60 (E): -1.942 -0.049 1.134 -0.407 0.405 -0.061 RESID 61 (E): 2.888 -0.241 0.854 2.176 -0.699 0.946 RESID 62 (M): -1.870 0.135 ----- -2.334 -2.154 0.591 RESID 63 (K): 1.303 -0.149 -0.063 1.378 0.204 0.084 RESID 64 (E): -3.864 0.174 -0.988 -1.311 1.502 0.019 RESID 65 (I): 7.242 -0.448 ----- 2.373 -0.390 0.080 RESID 66 (H): 6.137 -0.202 ----- 2.546 -1.599 0.943 RESID 67 (A): -1.178 0.081 -1.005 -0.132 0.801 -0.438 RESID 68 (L): -0.471 0.070 -0.598 -1.182 -0.386 -0.006 RESID 69 (S): 1.383 -0.025 -0.176 -0.912 -0.235 -0.259 RESID 70 (I): -1.327 -0.365 -0.162 0.155 -1.117 0.277 RESID 71 (K): 3.237 0.011 0.078 -0.890 0.630 0.661 RESID 72 (K): -4.797 -0.085 -0.263 0.675 2.867 -0.242 RESID 73 (A): 0.431 1.192 0.280 0.596 -1.503 0.105 RESID 74 (Q): -1.567 0.063 1.063 0.279 0.635 0.527 RESID 75 (T): -0.303 -0.062 ----- 1.800 ----- 0.136 RESID 76 (P): ----- ----- 0.444 1.178 0.409 ----- RESID 77 (Q): -1.834 -0.088 0.865 0.273 -0.370 0.007 RESID 78 (Q): -0.608 -0.344 -1.253 -0.288 1.706 -0.275 RESID 79 (W): -0.962 0.028 -0.488 -1.731 0.861 -0.797 RESID 80 (K): 5.266 -0.480 ----- 0.189 ----- 0.331 RESID 82 (P): ----- ----- 0.584 -1.186 0.581 ----- RESID 83 (S): -2.542 -0.177 0.517 -0.591 0.113 -0.096 RESID 84 (Q): 2.165 -0.194 -1.072 -1.295 0.310 0.169 RESID 85 (D): 5.256 -0.025 -1.286 -1.187 0.755 0.027 RESID 86 (S): 1.174 -0.031 -1.407 -0.445 0.417 0.046 RESID 87 (A): 4.045 -0.038 0.426 -0.853 0.198 0.353 RESID 88 (T): 0.610 -0.125 0.327 -1.124 0.961 0.839 RESID 89 (L): 3.370 -0.319 0.838 -1.102 -2.061 0.611 RESID 90 (T): 5.414 -0.149 ----- -0.284 -0.023 0.056 RESID 91 (K): 4.551 -0.086 1.133 -0.326 0.910 0.254 RESID 92 (D): 3.199 -0.002 -1.514 0.299 0.673 0.144 DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 87 Average Difference: -0.075 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 90 Average Difference: 0.056 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 77 Average Difference: -0.052 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 89 Average Difference: -0.028 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 75 Average Difference: -0.302 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 87 Average Difference: -0.082 +/- 0.504 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 122.092 -1.630 RESID 2 (V): HA 4.508 4.508 4.555 -0.047 RESID 2 (V): C 174.797 174.797 173.467 1.330 RESID 2 (V): CA 61.285 61.285 60.713 0.572 RESID 2 (V): CB 33.821 33.821 36.072 -2.251 RESID 2 (V): H 8.729 8.729 8.416 0.313 RESID 3 (T): N 113.531 113.531 121.835 -8.304 RESID 3 (T): HA 4.794 4.794 4.877 -0.083 RESID 3 (T): C 175.419 175.419 175.009 0.410 RESID 3 (T): CA 59.466 59.466 60.594 -1.128 RESID 3 (T): H 7.740 7.740 8.385 -0.645 RESID 4 (K): N 121.981 121.981 123.643 -1.662 RESID 4 (K): HA 3.437 3.437 3.473 -0.036 RESID 4 (K): C 177.186 177.186 177.595 -0.409 RESID 4 (K): CA 59.716 59.716 59.149 0.567 RESID 4 (K): CB 33.210 33.210 31.987 1.223 RESID 4 (K): H 9.168 9.168 8.900 0.268 RESID 5 (E): N 117.723 117.723 117.285 0.438 RESID 5 (E): HA 4.052 4.052 4.010 0.042 RESID 5 (E): C 179.351 179.351 178.560 0.791 RESID 5 (E): CA 60.508 60.508 59.560 0.948 RESID 5 (E): CB 28.394 28.394 29.325 -0.931 RESID 5 (E): H 8.835 8.835 8.694 0.141 RESID 6 (Q): N 122.133 122.133 118.469 3.664 RESID 6 (Q): HA 4.009 4.009 4.172 -0.163 RESID 6 (Q): C 178.109 178.109 178.011 0.098 RESID 6 (Q): CA 58.878 58.878 58.437 0.441 RESID 6 (Q): CB 28.873 28.873 28.110 0.763 RESID 6 (Q): H 7.867 7.867 7.671 0.196 RESID 7 (V): N 120.130 120.130 121.433 -1.303 RESID 7 (V): HA 3.137 3.137 3.652 -0.515 RESID 7 (V): C 177.807 177.807 178.107 -0.300 RESID 7 (V): CA 66.513 66.513 66.250 0.263 RESID 7 (V): CB 31.241 31.241 30.561 0.680 RESID 7 (V): H 7.447 7.447 7.406 0.041 RESID 8 (E): N 117.342 117.342 119.919 -2.577 RESID 8 (E): HA 3.570 3.570 3.879 -0.309 RESID 8 (E): C 174.166 174.166 178.718 -4.552 RESID 8 (E): CA 59.699 59.699 59.685 0.014 RESID 8 (E): CB 29.844 29.844 28.896 0.948 RESID 8 (E): H 8.529 8.529 8.344 0.185 RESID 9 (A): N 124.344 124.344 120.868 3.476 RESID 9 (A): HA 4.420 4.420 4.191 0.229 RESID 9 (A): C 177.996 177.996 179.967 -1.971 RESID 9 (A): CA 55.523 55.523 54.996 0.527 RESID 9 (A): H 8.301 8.301 7.562 0.739 RESID 10 (S): N 117.198 117.198 115.744 1.454 RESID 10 (S): HA 4.374 4.374 4.280 0.094 RESID 10 (S): C 175.219 175.219 176.381 -1.162 RESID 10 (S): CA 62.207 62.207 62.934 -0.727 RESID 10 (S): H 8.303 8.303 7.850 0.453 RESID 11 (L): N 118.287 118.287 121.698 -3.411 RESID 11 (L): HA 3.814 3.814 4.073 -0.259 RESID 11 (L): C 179.247 179.247 178.696 0.551 RESID 11 (L): CA 58.209 58.209 57.802 0.407 RESID 11 (L): CB 42.528 42.528 41.477 1.050 RESID 11 (L): H 7.973 7.973 8.584 -0.611 RESID 12 (T): N 116.416 116.416 114.227 2.189 RESID 12 (T): HA 3.530 3.530 4.004 -0.474 RESID 12 (T): C 176.464 176.464 175.805 0.659 RESID 12 (T): CA 67.016 67.016 65.761 1.255 RESID 12 (T): CB 68.586 68.586 68.496 0.090 RESID 12 (T): H 8.440 8.440 7.841 0.599 RESID 13 (S): N 115.144 115.144 116.981 -1.837 RESID 13 (S): HA 4.105 4.105 4.381 -0.276 RESID 13 (S): C 176.285 176.285 175.128 1.157 RESID 13 (S): CA 61.032 61.032 61.547 -0.515 RESID 13 (S): CB 63.045 63.045 63.390 -0.345 RESID 13 (S): H 8.022 8.022 7.390 0.632 RESID 14 (K): N 116.028 116.028 119.320 -3.292 RESID 14 (K): HA 4.310 4.310 4.205 0.105 RESID 14 (K): C 178.041 178.041 177.579 0.462 RESID 14 (K): CA 57.842 57.842 58.430 -0.588 RESID 14 (K): CB 33.857 33.857 32.831 1.026 RESID 14 (K): H 7.466 7.466 7.533 -0.067 RESID 15 (L): N 114.405 114.405 116.555 -2.150 RESID 15 (L): HA 4.419 4.419 4.482 -0.063 RESID 15 (L): CA 53.924 53.924 53.520 0.404 RESID 15 (L): CB 42.360 42.360 42.077 0.283 RESID 15 (L): H 7.842 7.842 8.056 -0.214 RESID 16 (K): N 116.513 116.513 117.356 -0.843 RESID 16 (K): HA 4.120 4.120 4.153 -0.033 RESID 16 (K): CA 56.297 56.297 56.621 -0.324 RESID 16 (K): H 7.421 7.421 7.430 -0.009 RESID 17 (P): C 177.159 177.159 175.498 1.661 RESID 17 (P): CA 62.895 62.895 63.420 -0.525 RESID 17 (P): CB 33.307 33.307 30.418 2.889 RESID 18 (I): N 116.671 116.671 120.663 -3.992 RESID 18 (I): HA 4.294 4.294 4.142 0.152 RESID 18 (I): C 175.085 175.085 176.579 -1.494 RESID 18 (I): CA 61.027 61.027 61.567 -0.540 RESID 18 (I): CB 39.016 39.016 37.950 1.066 RESID 18 (I): H 7.917 7.917 8.052 -0.135 RESID 19 (H): N 117.574 117.574 117.305 0.269 RESID 19 (H): HA 4.442 4.442 4.665 -0.223 RESID 19 (H): C 171.727 171.727 172.765 -1.038 RESID 19 (H): CA 56.374 56.374 55.671 0.703 RESID 19 (H): CB 32.559 32.559 31.536 1.023 RESID 19 (H): H 6.968 6.968 7.894 -0.926 RESID 20 (L): N 128.803 128.803 128.089 0.714 RESID 20 (L): HA 4.806 4.806 5.064 -0.258 RESID 20 (L): C 173.636 173.636 175.028 -1.392 RESID 20 (L): CA 53.424 53.424 54.437 -1.013 RESID 20 (L): CB 45.564 45.564 45.212 0.352 RESID 20 (L): H 7.928 7.928 8.047 -0.119 RESID 21 (E): N 125.639 125.639 124.802 0.837 RESID 21 (E): HA 4.510 4.510 4.567 -0.057 RESID 21 (E): C 174.143 174.143 174.891 -0.748 RESID 21 (E): CA 55.709 55.709 54.895 0.814 RESID 21 (E): CB 33.593 33.593 31.271 2.322 RESID 21 (E): H 8.703 8.703 8.147 0.556 RESID 22 (V): N 126.675 126.675 120.568 6.107 RESID 22 (V): HA 4.617 4.617 4.728 -0.111 RESID 22 (V): C 173.843 173.843 174.390 -0.547 RESID 22 (V): CA 61.359 61.359 60.296 1.063 RESID 22 (V): CB 33.671 33.671 33.336 0.335 RESID 22 (V): H 8.936 8.936 7.974 0.962 RESID 23 (I): N 126.078 126.078 126.250 -0.172 RESID 23 (I): HA 4.473 4.473 4.447 0.026 RESID 23 (I): C 175.007 175.007 174.951 0.056 RESID 23 (I): CA 59.446 59.446 59.134 0.312 RESID 23 (I): CB 41.237 41.237 37.967 3.270 RESID 23 (I): H 9.099 9.099 8.123 0.976 RESID 24 (D): N 127.026 127.026 129.260 -2.234 RESID 24 (D): HA 4.610 4.610 4.856 -0.246 RESID 24 (D): C 176.888 176.888 176.807 0.081 RESID 24 (D): CA 53.864 53.864 55.675 -1.811 RESID 24 (D): CB 41.032 41.032 41.055 -0.023 RESID 24 (D): H 9.152 9.152 8.968 0.184 RESID 25 (I): N 123.148 123.148 122.642 0.506 RESID 25 (I): HA 4.592 4.592 4.600 -0.008 RESID 25 (I): C 175.765 175.765 175.368 0.397 RESID 25 (I): CA 61.112 61.112 60.198 0.914 RESID 25 (I): CB 36.913 36.913 37.930 -1.017 RESID 25 (I): H 7.915 7.915 8.045 -0.130 RESID 26 (S): N 119.373 119.373 115.520 3.853 RESID 26 (S): HA 4.520 4.520 4.728 -0.208 RESID 26 (S): C 175.488 175.488 174.665 0.823 RESID 26 (S): CA 58.030 58.030 58.447 -0.417 RESID 26 (S): CB 64.605 64.605 64.595 0.010 RESID 26 (S): H 9.175 9.175 8.633 0.542 RESID 27 (G): N 111.902 111.902 109.882 2.020 RESID 27 (G): C 175.418 175.418 173.289 2.129 RESID 27 (G): CA 46.435 46.435 45.840 0.595 RESID 27 (G): H 8.417 8.417 8.074 0.343 RESID 28 (G): N 106.936 106.936 107.518 -0.582 RESID 28 (G): C 177.627 177.627 176.041 1.586 RESID 28 (G): CA 45.628 45.628 45.781 -0.153 RESID 28 (G): H 7.864 7.864 8.251 -0.387 RESID 29 (C): N 116.829 116.829 118.742 -1.913 RESID 29 (C): HA 4.363 4.363 4.590 -0.227 RESID 29 (C): CA 59.440 59.440 59.812 -0.372 RESID 29 (C): CB 27.858 27.858 28.091 -0.233 RESID 29 (C): H 7.380 7.380 8.087 -0.707 RESID 30 (G): N 111.626 111.626 108.482 3.144 RESID 30 (G): C 173.383 173.383 173.768 -0.385 RESID 30 (G): CA 46.086 46.086 44.940 1.146 RESID 30 (G): H 8.965 8.965 7.953 1.012 RESID 31 (S): N 111.735 111.735 116.698 -4.963 RESID 31 (S): HA 4.639 4.639 3.894 0.745 RESID 31 (S): C 174.246 174.246 173.229 1.017 RESID 31 (S): CA 58.203 58.203 59.285 -1.082 RESID 31 (S): CB 64.459 64.459 62.972 1.487 RESID 31 (S): H 8.220 8.220 7.952 0.268 RESID 32 (S): N 116.259 116.259 122.299 -6.040 RESID 32 (S): HA 5.346 5.346 5.411 -0.065 RESID 32 (S): C 176.363 176.363 172.609 3.754 RESID 32 (S): CA 57.400 57.400 57.327 0.073 RESID 32 (S): CB 62.866 62.866 66.392 -3.526 RESID 32 (S): H 7.253 7.253 8.437 -1.184 RESID 33 (F): N 118.533 118.533 122.204 -3.671 RESID 33 (F): HA 5.656 5.656 5.129 0.527 RESID 33 (F): C 174.163 174.163 175.005 -0.842 RESID 33 (F): CA 56.382 56.382 55.709 0.673 RESID 33 (F): CB 44.450 44.450 42.246 2.204 RESID 33 (F): H 7.995 7.995 9.044 -1.049 RESID 34 (E): N 122.301 122.301 123.713 -1.412 RESID 34 (E): HA 5.560 5.560 4.772 0.788 RESID 34 (E): C 175.902 175.902 175.434 0.468 RESID 34 (E): CA 54.376 54.376 55.543 -1.167 RESID 34 (E): CB 33.543 33.543 29.681 3.862 RESID 34 (E): H 9.436 9.436 8.550 0.886 RESID 35 (V): N 118.350 118.350 126.380 -8.030 RESID 35 (V): HA 5.369 5.369 4.905 0.464 RESID 35 (V): C 174.616 174.616 174.140 0.476 RESID 35 (V): CA 59.364 59.364 59.132 0.232 RESID 35 (V): CB 36.178 36.178 35.267 0.911 RESID 35 (V): H 8.784 8.784 8.922 -0.138 RESID 36 (E): N 123.537 123.537 128.063 -4.526 RESID 36 (E): HA 4.969 4.969 4.873 0.096 RESID 36 (E): C 174.745 174.745 175.114 -0.369 RESID 36 (E): CA 55.191 55.191 55.056 0.135 RESID 36 (E): CB 33.086 33.086 31.568 1.518 RESID 36 (E): H 8.859 8.859 8.108 0.751 RESID 37 (V): N 120.272 120.272 125.780 -5.508 RESID 37 (V): HA 4.612 4.612 5.466 -0.854 RESID 37 (V): C 172.679 172.679 174.943 -2.264 RESID 37 (V): CA 60.290 60.290 59.748 0.542 RESID 37 (V): CB 35.021 35.021 34.384 0.637 RESID 37 (V): H 8.497 8.497 9.323 -0.826 RESID 38 (V): N 127.971 127.971 124.898 3.073 RESID 38 (V): HA 5.257 5.257 5.504 -0.247 RESID 38 (V): C 175.842 175.842 173.936 1.906 RESID 38 (V): CA 59.474 59.474 59.562 -0.088 RESID 38 (V): CB 33.115 33.115 32.271 0.844 RESID 38 (V): H 8.169 8.169 8.606 -0.437 RESID 39 (S): N 117.426 117.426 120.829 -3.403 RESID 39 (S): HA 4.821 4.821 4.710 0.111 RESID 39 (S): C 175.323 175.323 174.572 0.751 RESID 39 (S): CA 55.888 55.888 55.697 0.191 RESID 39 (S): CB 64.183 64.183 65.643 -1.460 RESID 39 (S): H 8.304 8.304 8.305 -0.001 RESID 40 (E): N 131.571 131.571 123.611 7.960 RESID 40 (E): HA 4.119 4.119 3.995 0.124 RESID 40 (E): C 177.887 177.887 177.461 0.426 RESID 40 (E): CA 58.681 58.681 58.963 -0.282 RESID 40 (E): CB 29.630 29.630 29.073 0.557 RESID 40 (E): H 9.911 9.911 9.021 0.890 RESID 41 (Q): N 117.534 117.534 117.573 -0.039 RESID 41 (Q): HA 3.984 3.984 4.189 -0.205 RESID 41 (Q): C 176.391 176.391 176.009 0.382 RESID 41 (Q): CA 57.443 57.443 57.273 0.170 RESID 41 (Q): CB 27.903 27.903 28.354 -0.451 RESID 41 (Q): H 8.219 8.219 7.869 0.350 RESID 42 (F): N 113.224 113.224 117.304 -4.080 RESID 42 (F): HA 4.526 4.526 4.738 -0.212 RESID 42 (F): C 175.064 175.064 175.037 0.027 RESID 42 (F): CA 54.139 54.139 54.157 -0.019 RESID 42 (F): CB 37.636 37.636 38.405 -0.769 RESID 42 (F): H 6.894 6.894 8.051 -1.157 RESID 43 (E): N 121.136 121.136 122.169 -1.033 RESID 43 (E): HA 3.967 3.967 4.227 -0.260 RESID 43 (E): CA 58.361 58.361 56.819 1.542 RESID 43 (E): CB 29.234 29.234 29.027 0.206 RESID 43 (E): H 7.469 7.469 7.576 -0.107 RESID 44 (G): N 114.819 114.819 116.161 -1.342 RESID 44 (G): C 174.101 174.101 174.420 -0.319 RESID 44 (G): CA 45.625 45.625 46.131 -0.506 RESID 44 (G): H 9.014 9.014 8.680 0.334 RESID 45 (K): N 118.678 118.678 120.010 -1.332 RESID 45 (K): HA 4.689 4.689 4.528 0.161 RESID 45 (K): C 177.858 177.858 177.023 0.835 RESID 45 (K): CA 53.561 53.561 54.866 -1.305 RESID 45 (K): CB 33.441 33.441 33.715 -0.274 RESID 45 (K): H 7.932 7.932 7.536 0.396 RESID 46 (R): N 125.430 125.430 122.364 3.066 RESID 46 (R): HA 4.293 4.293 4.317 -0.024 RESID 46 (R): CA 55.779 55.779 56.086 -0.307 RESID 46 (R): H 9.288 9.288 8.679 0.609 RESID 47 (L): N 124.205 124.205 123.866 0.339 RESID 47 (L): HA 3.702 3.702 3.656 0.046 RESID 47 (L): C 178.476 178.476 178.784 -0.308 RESID 47 (L): CA 60.689 60.689 57.897 2.792 RESID 47 (L): H 8.320 8.320 8.810 -0.490 RESID 48 (L): N 115.874 115.874 117.825 -1.951 RESID 48 (L): HA 3.772 3.772 4.084 -0.312 RESID 48 (L): C 179.985 179.985 179.117 0.868 RESID 48 (L): CA 58.623 58.623 57.795 0.828 RESID 48 (L): H 8.587 8.587 7.963 0.624 RESID 49 (E): N 118.216 118.216 118.739 -0.523 RESID 49 (E): HA 4.108 4.108 4.047 0.061 RESID 49 (E): C 177.944 177.944 179.430 -1.486 RESID 49 (E): CA 58.418 58.418 59.045 -0.627 RESID 49 (E): H 6.964 6.964 7.920 -0.956 RESID 50 (R): N 119.674 119.674 119.357 0.317 RESID 50 (R): HA 3.917 3.917 4.193 -0.276 RESID 50 (R): CA 59.074 59.074 59.593 -0.519 RESID 50 (R): CB 29.011 29.011 29.850 -0.839 RESID 50 (R): H 7.991 7.991 8.163 -0.172 RESID 51 (H): N 117.056 117.056 117.865 -0.809 RESID 51 (H): HA 3.996 3.996 4.373 -0.377 RESID 51 (H): C 176.638 176.638 177.798 -1.160 RESID 51 (H): H 8.294 8.294 7.900 0.394 RESID 52 (R): N 120.626 120.626 119.234 1.392 RESID 52 (R): HA 4.218 4.218 4.174 0.044 RESID 52 (R): C 179.014 179.014 177.311 1.703 RESID 52 (R): CA 59.992 59.992 58.334 1.658 RESID 52 (R): CB 29.559 29.559 29.841 -0.282 RESID 52 (R): H 8.001 8.001 8.139 -0.138 RESID 53 (M): N 119.087 119.087 117.671 1.416 RESID 53 (M): HA 4.006 4.006 4.485 -0.479 RESID 53 (M): C 179.286 179.286 178.103 1.183 RESID 53 (M): CA 59.404 59.404 58.127 1.277 RESID 53 (M): CB 34.976 34.976 33.532 1.444 RESID 53 (M): H 8.162 8.162 7.729 0.433 RESID 54 (V): N 120.886 120.886 120.050 0.836 RESID 54 (V): HA 3.425 3.425 3.803 -0.378 RESID 54 (V): C 176.296 176.296 177.947 -1.651 RESID 54 (V): CA 66.833 66.833 65.957 0.876 RESID 54 (V): CB 31.444 31.444 32.080 -0.636 RESID 54 (V): H 7.790 7.790 8.132 -0.342 RESID 55 (N): N 116.881 116.881 118.615 -1.734 RESID 55 (N): HA 4.013 4.013 4.615 -0.602 RESID 55 (N): C 178.422 178.422 176.903 1.519 RESID 55 (N): CA 57.129 57.129 55.340 1.789 RESID 55 (N): CB 38.867 38.867 38.425 0.442 RESID 55 (N): H 8.032 8.032 8.465 -0.433 RESID 56 (A): N 121.164 121.164 122.368 -1.204 RESID 56 (A): HA 4.083 4.083 4.154 -0.071 RESID 56 (A): C 180.700 180.700 178.434 2.266 RESID 56 (A): CA 54.600 54.600 54.552 0.048 RESID 56 (A): CB 18.262 18.262 18.085 0.177 RESID 56 (A): H 8.578 8.578 7.739 0.839 RESID 57 (A): N 121.156 121.156 118.967 2.189 RESID 57 (A): HA 4.032 4.032 4.404 -0.372 RESID 57 (A): C 177.240 177.240 177.903 -0.663 RESID 57 (A): CA 54.087 54.087 54.016 0.071 RESID 57 (A): CB 18.462 18.462 19.186 -0.724 RESID 57 (A): H 7.609 7.609 7.533 0.076 RESID 58 (L): N 116.065 116.065 116.566 -0.501 RESID 58 (L): HA 4.895 4.895 4.536 0.359 RESID 58 (L): C 176.446 176.446 177.545 -1.099 RESID 58 (L): CA 52.521 52.521 55.391 -2.870 RESID 58 (L): CB 42.753 42.753 42.713 0.040 RESID 58 (L): H 6.995 6.995 7.573 -0.578 RESID 59 (E): N 120.288 120.288 121.821 -1.533 RESID 59 (E): HA 3.774 3.774 4.051 -0.277 RESID 59 (E): CA 60.736 60.736 59.983 0.753 RESID 59 (E): CB 30.007 30.007 29.315 0.692 RESID 59 (E): H 7.034 7.034 8.234 -1.200 RESID 60 (E): N 116.322 116.322 117.925 -1.603 RESID 60 (E): HA 4.030 4.030 4.093 -0.063 RESID 60 (E): C 179.270 179.270 178.794 0.476 RESID 60 (E): CA 58.693 58.693 59.014 -0.321 RESID 60 (E): CB 29.316 29.316 29.074 0.242 RESID 60 (E): H 8.622 8.622 8.618 0.004 RESID 61 (E): N 121.506 121.506 119.536 1.970 RESID 61 (E): HA 3.890 3.890 4.128 -0.238 RESID 61 (E): C 179.010 179.010 178.677 0.333 RESID 61 (E): CA 60.962 60.962 59.233 1.729 RESID 61 (E): CB 28.475 28.475 29.125 -0.650 RESID 61 (E): H 8.946 8.946 8.173 0.773 RESID 62 (M): N 116.213 116.213 117.507 -1.294 RESID 62 (M): HA 4.312 4.312 4.082 0.230 RESID 62 (M): CA 56.302 56.302 59.242 -2.940 RESID 62 (M): CB 30.553 30.553 32.652 -2.099 RESID 62 (M): H 8.693 8.693 8.320 0.373 RESID 63 (K): N 116.969 116.969 115.160 1.809 RESID 63 (K): HA 4.085 4.085 4.199 -0.114 RESID 63 (K): C 177.541 177.541 178.024 -0.483 RESID 63 (K): CA 58.728 58.728 57.417 1.311 RESID 63 (K): CB 32.525 32.525 32.122 0.403 RESID 63 (K): H 7.470 7.470 7.400 0.070 RESID 64 (E): N 115.556 115.556 118.548 -2.992 RESID 64 (E): HA 4.465 4.465 4.410 0.055 RESID 64 (E): C 175.679 175.679 176.565 -0.886 RESID 64 (E): CA 55.603 55.603 56.308 -0.705 RESID 64 (E): CB 32.270 32.270 31.109 1.161 RESID 64 (E): H 7.773 7.773 7.773 0.000 RESID 65 (I): N 120.461 120.461 114.637 5.824 RESID 65 (I): HA 4.079 4.079 4.343 -0.264 RESID 65 (I): CA 61.708 61.708 59.844 1.864 RESID 65 (I): CB 40.082 40.082 39.823 0.259 RESID 65 (I): H 7.502 7.502 7.679 -0.177 RESID 66 (H): N 125.683 125.683 119.289 6.394 RESID 66 (H): HA 4.545 4.545 4.692 -0.147 RESID 66 (H): CA 57.683 57.683 55.684 1.999 RESID 66 (H): CB 30.277 30.277 32.468 -2.191 RESID 66 (H): H 9.196 9.196 8.578 0.618 RESID 67 (A): N 120.229 120.229 120.655 -0.426 RESID 67 (A): HA 4.424 4.424 4.296 0.128 RESID 67 (A): C 173.834 173.834 174.709 -0.875 RESID 67 (A): CA 52.149 52.149 52.230 -0.081 RESID 67 (A): CB 21.441 21.441 20.690 0.751 RESID 67 (A): H 7.493 7.493 7.563 -0.070 RESID 68 (L): N 124.546 124.546 123.884 0.662 RESID 68 (L): HA 4.994 4.994 5.111 -0.117 RESID 68 (L): C 175.157 175.157 175.856 -0.699 RESID 68 (L): CA 53.191 53.191 54.340 -1.149 RESID 68 (L): CB 44.768 44.768 45.190 -0.421 RESID 68 (L): H 8.557 8.557 8.584 -0.027 RESID 69 (S): N 122.077 122.077 121.564 0.513 RESID 69 (S): HA 4.677 4.677 4.560 0.117 RESID 69 (S): C 173.548 173.548 173.501 0.047 RESID 69 (S): CA 55.803 55.803 58.171 -2.368 RESID 69 (S): CB 63.549 63.549 63.626 -0.077 RESID 69 (S): H 8.854 8.854 9.127 -0.273 RESID 70 (I): N 129.143 129.143 129.278 -0.135 RESID 70 (I): HA 4.106 4.106 4.368 -0.262 RESID 70 (I): C 175.059 175.059 175.123 -0.064 RESID 70 (I): CA 60.633 60.633 59.132 1.501 RESID 70 (I): CB 36.427 36.427 37.486 -1.059 RESID 70 (I): H 8.922 8.922 8.326 0.596 RESID 71 (K): N 130.019 130.019 126.900 3.119 RESID 71 (K): HA 4.072 4.072 4.140 -0.068 RESID 71 (K): C 177.201 177.201 177.113 0.088 RESID 71 (K): CA 57.938 57.938 58.288 -0.350 RESID 71 (K): CB 33.426 33.426 32.770 0.656 RESID 71 (K): H 8.676 8.676 8.009 0.667 RESID 72 (K): N 113.659 113.659 119.750 -6.091 RESID 72 (K): HA 4.475 4.475 4.533 -0.058 RESID 72 (K): C 174.013 174.013 174.069 -0.056 RESID 72 (K): CA 55.964 55.964 55.453 0.511 RESID 72 (K): CB 37.694 37.694 34.758 2.936 RESID 72 (K): H 7.195 7.195 7.524 -0.329 RESID 73 (A): N 129.019 129.019 128.877 0.142 RESID 73 (A): HA 5.202 5.202 5.150 0.052 RESID 73 (A): C 175.410 175.410 175.815 -0.405 RESID 73 (A): CA 50.948 50.948 50.312 0.636 RESID 73 (A): CB 17.688 17.688 19.581 -1.893 RESID 73 (A): H 8.847 8.847 8.793 0.054 RESID 74 (Q): N 120.993 120.993 123.081 -2.088 RESID 74 (Q): HA 4.846 4.846 4.804 0.042 RESID 74 (Q): C 175.603 175.603 174.420 1.183 RESID 74 (Q): CA 54.773 54.773 54.103 0.670 RESID 74 (Q): CB 34.955 34.955 34.335 0.620 RESID 74 (Q): H 8.398 8.398 8.714 -0.316 RESID 75 (T): N 111.917 111.917 112.419 -0.502 RESID 75 (T): HA 4.866 4.866 4.868 -0.002 RESID 75 (T): CA 59.600 59.600 58.888 0.712 RESID 75 (T): H 8.920 8.920 8.453 0.467 RESID 76 (P): C 177.659 177.659 177.593 0.066 RESID 76 (P): CA 66.443 66.443 65.288 1.155 RESID 76 (P): CB 31.876 31.876 31.622 0.254 RESID 77 (Q): N 114.329 114.329 116.846 -2.517 RESID 77 (Q): HA 4.066 4.066 4.255 -0.189 RESID 77 (Q): C 177.630 177.630 177.419 0.211 RESID 77 (Q): CA 58.652 58.652 58.330 0.322 RESID 77 (Q): CB 28.238 28.238 27.913 0.326 RESID 77 (Q): H 8.481 8.481 8.587 -0.106 RESID 78 (Q): N 116.831 116.831 117.712 -0.881 RESID 78 (Q): HA 4.093 4.093 4.347 -0.254 RESID 78 (Q): C 176.403 176.403 177.340 -0.937 RESID 78 (Q): CA 57.293 57.293 57.483 -0.190 RESID 78 (Q): CB 30.974 30.974 29.584 1.390 RESID 78 (Q): H 7.503 7.503 7.906 -0.403 RESID 79 (W): N 120.561 120.561 121.013 -0.452 RESID 79 (W): HA 4.387 4.387 4.490 -0.103 RESID 79 (W): C 175.429 175.429 176.813 -1.384 RESID 79 (W): CA 58.561 58.561 59.146 -0.585 RESID 79 (W): CB 30.914 30.914 29.560 1.354 RESID 79 (W): H 7.668 7.668 8.403 -0.735 RESID 80 (K): N 120.883 120.883 118.270 2.613 RESID 80 (K): HA 4.200 4.200 4.240 -0.040 RESID 80 (K): CA 53.038 53.038 58.058 -5.020 RESID 80 (K): H 7.768 7.768 8.113 -0.345 RESID 82 (P): C 176.919 176.919 176.110 0.809 RESID 82 (P): CA 62.940 62.940 62.443 0.497 RESID 82 (P): CB 32.026 32.026 33.168 -1.142 RESID 83 (S): N 115.592 115.592 116.611 -1.019 RESID 83 (S): HA 4.315 4.315 4.539 -0.224 RESID 83 (S): C 174.665 174.665 173.909 0.756 RESID 83 (S): CA 58.162 58.162 58.891 -0.729 RESID 83 (S): CB 63.831 63.831 63.203 0.628 RESID 83 (S): H 8.264 8.264 8.228 0.036 RESID 84 (Q): N 122.131 122.131 117.681 4.450 RESID 84 (Q): HA 4.289 4.289 4.289 0.000 RESID 84 (Q): C 175.598 175.598 176.183 -0.585 RESID 84 (Q): CA 55.851 55.851 56.817 -0.966 RESID 84 (Q): CB 29.619 29.619 28.706 0.913 RESID 84 (Q): H 8.430 8.430 7.776 0.654 RESID 85 (D): N 121.550 121.550 122.347 -0.797 RESID 85 (D): HA 4.534 4.534 4.530 0.004 RESID 85 (D): C 176.431 176.431 177.790 -1.359 RESID 85 (D): CA 54.424 54.424 55.819 -1.395 RESID 85 (D): CB 41.270 41.270 40.607 0.663 RESID 85 (D): H 8.307 8.307 8.825 -0.518 RESID 86 (S): N 116.617 116.617 115.056 1.561 RESID 86 (S): HA 4.316 4.316 4.340 -0.024 RESID 86 (S): C 174.590 174.590 174.914 -0.324 RESID 86 (S): CA 58.797 58.797 60.273 -1.476 RESID 86 (S): CB 63.667 63.667 62.868 0.799 RESID 86 (S): H 8.231 8.231 8.356 -0.125 RESID 87 (A): N 125.663 125.663 121.349 4.314 RESID 87 (A): HA 4.290 4.290 4.831 -0.541 RESID 87 (A): C 178.018 178.018 176.797 1.221 RESID 87 (A): CA 52.952 52.952 51.696 1.256 RESID 87 (A): CB 19.117 19.117 20.256 -1.139 RESID 87 (A): H 8.312 8.312 7.611 0.701 RESID 88 (T): N 112.987 112.987 115.506 -2.519 RESID 88 (T): HA 4.221 4.221 4.330 -0.109 RESID 88 (T): C 174.488 174.488 174.657 -0.169 RESID 88 (T): CA 62.115 62.115 65.045 -2.930 RESID 88 (T): CB 69.626 69.626 69.224 0.402 RESID 88 (T): H 7.997 7.997 7.693 0.304 RESID 89 (L): N 124.655 124.655 114.720 9.935 RESID 89 (L): HA 4.356 4.356 4.749 -0.393 RESID 89 (L): C 177.367 177.367 177.063 0.304 RESID 89 (L): CA 55.263 55.263 56.682 -1.419 RESID 89 (L): CB 42.492 42.492 41.599 0.893 RESID 89 (L): H 8.119 8.119 7.528 0.591 RESID 90 (T): N 115.527 115.527 109.661 5.866 RESID 90 (T): HA 4.261 4.261 4.213 0.048 RESID 90 (T): CA 61.707 61.707 63.530 -1.823 RESID 90 (T): CB 69.825 69.825 68.858 0.967 RESID 90 (T): H 8.086 8.086 8.117 -0.031 RESID 91 (K): N 123.923 123.923 118.123 5.800 RESID 91 (K): HA 4.293 4.293 4.536 -0.243 RESID 91 (K): C 175.949 175.949 175.683 0.266 RESID 91 (K): CA 56.164 56.164 55.932 0.232 RESID 91 (K): CB 33.259 33.259 33.109 0.149 RESID 91 (K): H 8.272 8.272 7.716 0.556 RESID 92 (D): N 122.237 122.237 118.096 4.141 RESID 92 (D): HA 4.510 4.510 4.432 0.078 RESID 92 (D): C 174.733 174.733 175.903 -1.170 RESID 92 (D): CA 54.535 54.535 57.416 -2.881 RESID 92 (D): CB 41.111 41.111 39.995 1.116 RESID 92 (D): H 8.340 8.340 8.847 -0.507 N HA C CA CB H RESID 3 (T): -8.304 -0.083 0.410 -1.128 ----- -0.645 RESID 4 (K): -1.662 -0.036 -0.409 0.567 1.223 0.268 RESID 5 (E): 0.438 0.042 0.791 0.948 -0.931 0.141 RESID 6 (Q): 3.664 -0.163 0.098 0.441 0.763 0.196 RESID 7 (V): -1.303 -0.515 -0.300 0.263 0.680 0.041 RESID 8 (E): -2.577 -0.309 -4.552 0.014 0.948 0.185 RESID 9 (A): 3.476 0.229 -1.971 0.527 ----- 0.739 RESID 10 (S): 1.454 0.094 -1.162 -0.727 ----- 0.453 RESID 11 (L): -3.411 -0.259 0.551 0.407 1.050 -0.611 RESID 12 (T): 2.189 -0.474 0.659 1.255 0.090 0.599 RESID 13 (S): -1.837 -0.276 1.157 -0.515 -0.345 0.632 RESID 14 (K): -3.292 0.105 0.462 -0.588 1.026 -0.067 RESID 15 (L): -2.150 -0.063 ----- 0.404 0.283 -0.214 RESID 16 (K): -0.843 -0.033 ----- -0.324 ----- -0.009 RESID 17 (P): ----- ----- 1.661 -0.525 2.889 ----- RESID 18 (I): -3.992 0.152 -1.494 -0.540 1.066 -0.135 RESID 19 (H): 0.269 -0.223 -1.038 0.703 1.023 -0.926 RESID 20 (L): 0.714 -0.258 -1.392 -1.013 0.352 -0.119 RESID 21 (E): 0.837 -0.057 -0.748 0.814 2.322 0.556 RESID 22 (V): 6.107 -0.111 -0.547 1.063 0.335 0.962 RESID 23 (I): -0.172 0.026 0.056 0.312 3.270 0.976 RESID 24 (D): -2.234 -0.246 0.081 -1.811 -0.023 0.184 RESID 25 (I): 0.506 -0.008 0.397 0.914 -1.017 -0.130 RESID 26 (S): 3.853 -0.208 0.823 -0.417 0.010 0.542 RESID 27 (G): 2.020 ----- 2.129 0.595 ----- 0.343 RESID 28 (G): -0.582 ----- 1.586 -0.153 ----- -0.387 RESID 29 (C): -1.913 -0.227 ----- -0.372 -0.233 -0.707 RESID 30 (G): 3.144 ----- -0.385 1.146 ----- 1.012 RESID 31 (S): -4.963 0.745 1.017 -1.082 1.487 0.268 RESID 32 (S): -6.040 -0.065 3.754 0.073 -3.526 -1.184 RESID 33 (F): -3.671 0.527 -0.842 0.673 2.204 -1.049 RESID 34 (E): -1.412 0.788 0.468 -1.167 3.862 0.886 RESID 35 (V): -8.030 0.464 0.476 0.232 0.911 -0.138 RESID 36 (E): -4.526 0.096 -0.369 0.135 1.518 0.751 RESID 37 (V): -5.508 -0.854 -2.264 0.542 0.637 -0.826 RESID 38 (V): 3.073 -0.247 1.906 -0.088 0.844 -0.437 RESID 39 (S): -3.403 0.111 0.751 0.191 -1.460 -0.001 RESID 40 (E): 7.960 0.124 0.426 -0.282 0.557 0.890 RESID 41 (Q): -0.039 -0.205 0.382 0.170 -0.451 0.350 RESID 42 (F): -4.080 -0.212 0.027 -0.019 -0.769 -1.157 RESID 43 (E): -1.033 -0.260 ----- 1.542 0.206 -0.107 RESID 44 (G): -1.342 ----- -0.319 -0.506 ----- 0.334 RESID 45 (K): -1.332 0.161 0.835 -1.305 -0.274 0.396 RESID 46 (R): 3.066 -0.024 ----- -0.307 ----- 0.609 RESID 47 (L): 0.339 0.046 -0.308 2.792 ----- -0.490 RESID 48 (L): -1.951 -0.312 0.868 0.828 ----- 0.624 RESID 49 (E): -0.523 0.061 -1.486 -0.627 ----- -0.956 RESID 50 (R): 0.317 -0.276 ----- -0.519 -0.839 -0.172 RESID 51 (H): -0.809 -0.377 -1.160 ----- ----- 0.394 RESID 52 (R): 1.392 0.044 1.703 1.658 -0.282 -0.138 RESID 53 (M): 1.416 -0.479 1.183 1.277 1.444 0.433 RESID 54 (V): 0.836 -0.378 -1.651 0.876 -0.636 -0.342 RESID 55 (N): -1.734 -0.602 1.519 1.789 0.442 -0.433 RESID 56 (A): -1.204 -0.071 2.266 0.048 0.177 0.839 RESID 57 (A): 2.189 -0.372 -0.663 0.071 -0.724 0.076 RESID 58 (L): -0.501 0.359 -1.099 -2.870 0.040 -0.578 RESID 59 (E): -1.533 -0.277 ----- 0.753 0.692 -1.200 RESID 60 (E): -1.603 -0.063 0.476 -0.321 0.242 0.004 RESID 61 (E): 1.970 -0.238 0.333 1.729 -0.650 0.773 RESID 62 (M): -1.294 0.230 ----- -2.940 -2.099 0.373 RESID 63 (K): 1.809 -0.114 -0.483 1.311 0.403 0.070 RESID 64 (E): -2.992 0.055 -0.886 -0.705 1.161 0.000 RESID 65 (I): 5.824 -0.264 ----- 1.864 0.259 -0.177 RESID 66 (H): 6.394 -0.147 ----- 1.999 -2.191 0.618 RESID 67 (A): -0.426 0.128 -0.875 -0.081 0.751 -0.070 RESID 68 (L): 0.662 -0.117 -0.699 -1.149 -0.421 -0.027 RESID 69 (S): 0.513 0.117 0.047 -2.368 -0.077 -0.273 RESID 70 (I): -0.135 -0.262 -0.064 1.501 -1.059 0.596 RESID 71 (K): 3.119 -0.068 0.088 -0.350 0.656 0.667 RESID 72 (K): -6.091 -0.058 -0.056 0.511 2.936 -0.329 RESID 73 (A): 0.142 0.052 -0.405 0.636 -1.893 0.054 RESID 74 (Q): -2.088 0.042 1.183 0.670 0.620 -0.316 RESID 75 (T): -0.502 -0.002 ----- 0.712 ----- 0.467 RESID 76 (P): ----- ----- 0.066 1.155 0.254 ----- RESID 77 (Q): -2.517 -0.189 0.211 0.322 0.326 -0.106 RESID 78 (Q): -0.881 -0.254 -0.937 -0.190 1.390 -0.403 RESID 79 (W): -0.452 -0.103 -1.384 -0.585 1.354 -0.735 RESID 80 (K): 2.613 -0.040 ----- -5.020 ----- -0.345 RESID 82 (P): ----- ----- 0.809 0.497 -1.142 ----- RESID 83 (S): -1.019 -0.224 0.756 -0.729 0.628 0.036 RESID 84 (Q): 4.450 0.000 -0.585 -0.966 0.913 0.654 RESID 85 (D): -0.797 0.004 -1.359 -1.395 0.663 -0.518 RESID 86 (S): 1.561 -0.024 -0.324 -1.476 0.799 -0.125 RESID 87 (A): 4.314 -0.541 1.221 1.256 -1.139 0.701 RESID 88 (T): -2.519 -0.109 -0.169 -2.930 0.402 0.304 RESID 89 (L): 9.935 -0.393 0.304 -1.419 0.893 0.591 RESID 90 (T): 5.866 0.048 ----- -1.823 0.967 -0.031 RESID 91 (K): 5.800 -0.243 0.266 0.232 0.149 0.556 RESID 92 (D): 4.141 0.078 -1.170 -2.881 1.116 -0.507 DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 87 Average Difference: 0.051 +/- 3.344 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 90 Average Difference: 0.083 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 77 Average Difference: -0.026 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 89 Average Difference: 0.059 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 75 Average Difference: -0.331 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 87 Average Difference: -0.050 +/- 0.545 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 119.800 0.662 RESID 2 (V): HA 4.508 4.508 4.425 0.083 RESID 2 (V): C 174.797 174.797 174.133 0.664 RESID 2 (V): CA 61.285 61.285 62.408 -1.123 RESID 2 (V): CB 33.821 33.821 34.437 -0.616 RESID 2 (V): H 8.729 8.729 8.306 0.423 RESID 3 (T): N 113.531 113.531 118.197 -4.666 RESID 3 (T): HA 4.794 4.794 4.814 -0.020 RESID 3 (T): C 175.419 175.419 175.134 0.285 RESID 3 (T): CA 59.466 59.466 59.709 -0.243 RESID 3 (T): H 7.740 7.740 8.272 -0.532 RESID 4 (K): N 121.981 121.981 125.110 -3.129 RESID 4 (K): HA 3.437 3.437 3.816 -0.379 RESID 4 (K): C 177.186 177.186 177.169 0.017 RESID 4 (K): CA 59.716 59.716 58.589 1.127 RESID 4 (K): CB 33.210 33.210 31.673 1.537 RESID 4 (K): H 9.168 9.168 8.907 0.261 RESID 5 (E): N 117.723 117.723 118.955 -1.232 RESID 5 (E): HA 4.052 4.052 4.054 -0.002 RESID 5 (E): C 179.351 179.351 178.720 0.631 RESID 5 (E): CA 60.508 60.508 59.286 1.222 RESID 5 (E): CB 28.394 28.394 29.280 -0.886 RESID 5 (E): H 8.835 8.835 7.962 0.873 RESID 6 (Q): N 122.133 122.133 117.875 4.258 RESID 6 (Q): HA 4.009 4.009 4.195 -0.186 RESID 6 (Q): C 178.109 178.109 177.911 0.198 RESID 6 (Q): CA 58.878 58.878 58.298 0.580 RESID 6 (Q): CB 28.873 28.873 28.045 0.828 RESID 6 (Q): H 7.867 7.867 7.607 0.260 RESID 7 (V): N 120.130 120.130 121.736 -1.606 RESID 7 (V): HA 3.137 3.137 3.583 -0.446 RESID 7 (V): C 177.807 177.807 178.048 -0.241 RESID 7 (V): CA 66.513 66.513 66.092 0.421 RESID 7 (V): CB 31.241 31.241 30.804 0.437 RESID 7 (V): H 7.447 7.447 7.390 0.057 RESID 8 (E): N 117.342 117.342 119.827 -2.485 RESID 8 (E): HA 3.570 3.570 3.869 -0.299 RESID 8 (E): C 174.166 174.166 178.743 -4.577 RESID 8 (E): CA 59.699 59.699 59.981 -0.282 RESID 8 (E): CB 29.844 29.844 29.396 0.448 RESID 8 (E): H 8.529 8.529 8.624 -0.095 RESID 9 (A): N 124.344 124.344 120.923 3.421 RESID 9 (A): HA 4.420 4.420 4.072 0.348 RESID 9 (A): C 177.996 177.996 179.456 -1.460 RESID 9 (A): CA 55.523 55.523 54.945 0.578 RESID 9 (A): H 8.301 8.301 7.570 0.731 RESID 10 (S): N 117.198 117.198 116.223 0.975 RESID 10 (S): HA 4.374 4.374 4.298 0.076 RESID 10 (S): C 175.219 175.219 176.500 -1.281 RESID 10 (S): CA 62.207 62.207 62.484 -0.277 RESID 10 (S): H 8.303 8.303 7.851 0.452 RESID 11 (L): N 118.287 118.287 122.301 -4.014 RESID 11 (L): HA 3.814 3.814 4.044 -0.230 RESID 11 (L): C 179.247 179.247 178.803 0.444 RESID 11 (L): CA 58.209 58.209 58.279 -0.070 RESID 11 (L): CB 42.528 42.528 41.699 0.829 RESID 11 (L): H 7.973 7.973 8.685 -0.712 RESID 12 (T): N 116.416 116.416 114.012 2.404 RESID 12 (T): HA 3.530 3.530 3.995 -0.465 RESID 12 (T): C 176.464 176.464 175.754 0.710 RESID 12 (T): CA 67.016 67.016 65.663 1.353 RESID 12 (T): CB 68.586 68.586 68.582 0.004 RESID 12 (T): H 8.440 8.440 7.946 0.494 RESID 13 (S): N 115.144 115.144 116.266 -1.122 RESID 13 (S): HA 4.105 4.105 4.387 -0.282 RESID 13 (S): C 176.285 176.285 175.082 1.203 RESID 13 (S): CA 61.032 61.032 61.033 -0.001 RESID 13 (S): CB 63.045 63.045 63.526 -0.481 RESID 13 (S): H 8.022 8.022 7.555 0.467 RESID 14 (K): N 116.028 116.028 120.286 -4.258 RESID 14 (K): HA 4.310 4.310 4.234 0.076 RESID 14 (K): C 178.041 178.041 177.089 0.952 RESID 14 (K): CA 57.842 57.842 58.259 -0.417 RESID 14 (K): CB 33.857 33.857 33.251 0.606 RESID 14 (K): H 7.466 7.466 7.917 -0.451 RESID 15 (L): N 114.405 114.405 118.156 -3.751 RESID 15 (L): HA 4.419 4.419 4.376 0.043 RESID 15 (L): CA 53.924 53.924 53.551 0.373 RESID 15 (L): CB 42.360 42.360 42.974 -0.614 RESID 15 (L): H 7.842 7.842 7.905 -0.063 RESID 16 (K): N 116.513 116.513 116.548 -0.035 RESID 16 (K): HA 4.120 4.120 4.103 0.017 RESID 16 (K): CA 56.297 56.297 56.532 -0.235 RESID 16 (K): H 7.421 7.421 7.482 -0.061 RESID 17 (P): C 177.159 177.159 175.483 1.676 RESID 17 (P): CA 62.895 62.895 63.455 -0.559 RESID 17 (P): CB 33.307 33.307 30.833 2.474 RESID 18 (I): N 116.671 116.671 120.534 -3.863 RESID 18 (I): HA 4.294 4.294 4.171 0.123 RESID 18 (I): C 175.085 175.085 176.347 -1.262 RESID 18 (I): CA 61.027 61.027 61.320 -0.293 RESID 18 (I): CB 39.016 39.016 37.968 1.048 RESID 18 (I): H 7.917 7.917 8.098 -0.181 RESID 19 (H): N 117.574 117.574 118.451 -0.877 RESID 19 (H): HA 4.442 4.442 4.635 -0.193 RESID 19 (H): C 171.727 171.727 172.980 -1.253 RESID 19 (H): CA 56.374 56.374 55.526 0.848 RESID 19 (H): CB 32.559 32.559 30.773 1.786 RESID 19 (H): H 6.968 6.968 7.816 -0.848 RESID 20 (L): N 128.803 128.803 127.023 1.780 RESID 20 (L): HA 4.806 4.806 5.168 -0.362 RESID 20 (L): C 173.636 173.636 176.046 -2.410 RESID 20 (L): CA 53.424 53.424 53.466 -0.042 RESID 20 (L): CB 45.564 45.564 43.298 2.266 RESID 20 (L): H 7.928 7.928 8.152 -0.224 RESID 21 (E): N 125.639 125.639 125.377 0.262 RESID 21 (E): HA 4.510 4.510 4.584 -0.074 RESID 21 (E): C 174.143 174.143 174.933 -0.790 RESID 21 (E): CA 55.709 55.709 55.021 0.688 RESID 21 (E): CB 33.593 33.593 31.351 2.242 RESID 21 (E): H 8.703 8.703 8.287 0.416 RESID 22 (V): N 126.675 126.675 118.790 7.885 RESID 22 (V): HA 4.617 4.617 5.096 -0.479 RESID 22 (V): C 173.843 173.843 174.683 -0.840 RESID 22 (V): CA 61.359 61.359 60.253 1.106 RESID 22 (V): CB 33.671 33.671 33.674 -0.003 RESID 22 (V): H 8.936 8.936 8.442 0.494 RESID 23 (I): N 126.078 126.078 124.088 1.990 RESID 23 (I): HA 4.473 4.473 4.503 -0.030 RESID 23 (I): C 175.007 175.007 175.155 -0.148 RESID 23 (I): CA 59.446 59.446 58.511 0.934 RESID 23 (I): CB 41.237 41.237 37.386 3.851 RESID 23 (I): H 9.099 9.099 8.466 0.633 RESID 24 (D): N 127.026 127.026 127.992 -0.966 RESID 24 (D): HA 4.610 4.610 4.592 0.018 RESID 24 (D): C 176.888 176.888 176.468 0.420 RESID 24 (D): CA 53.864 53.864 55.188 -1.324 RESID 24 (D): CB 41.032 41.032 40.897 0.135 RESID 24 (D): H 9.152 9.152 8.925 0.227 RESID 25 (I): N 123.148 123.148 126.079 -2.931 RESID 25 (I): HA 4.592 4.592 4.163 0.429 RESID 25 (I): C 175.765 175.765 176.260 -0.495 RESID 25 (I): CA 61.112 61.112 62.204 -1.092 RESID 25 (I): CB 36.913 36.913 38.373 -1.460 RESID 25 (I): H 7.915 7.915 7.878 0.037 RESID 26 (S): N 119.373 119.373 114.469 4.904 RESID 26 (S): HA 4.520 4.520 4.571 -0.051 RESID 26 (S): C 175.488 175.488 174.784 0.704 RESID 26 (S): CA 58.030 58.030 58.440 -0.410 RESID 26 (S): CB 64.605 64.605 65.098 -0.493 RESID 26 (S): H 9.175 9.175 7.860 1.315 RESID 27 (G): N 111.902 111.902 109.571 2.331 RESID 27 (G): C 175.418 175.418 173.333 2.085 RESID 27 (G): CA 46.435 46.435 45.551 0.884 RESID 27 (G): H 8.417 8.417 7.936 0.481 RESID 28 (G): N 106.936 106.936 107.421 -0.485 RESID 28 (G): C 177.627 177.627 174.882 2.745 RESID 28 (G): CA 45.628 45.628 45.553 0.075 RESID 28 (G): H 7.864 7.864 8.347 -0.483 RESID 29 (C): N 116.829 116.829 118.022 -1.193 RESID 29 (C): HA 4.363 4.363 4.933 -0.570 RESID 29 (C): CA 59.440 59.440 59.605 -0.165 RESID 29 (C): CB 27.858 27.858 29.410 -1.552 RESID 29 (C): H 7.380 7.380 7.987 -0.607 RESID 30 (G): N 111.626 111.626 108.586 3.040 RESID 30 (G): C 173.383 173.383 173.892 -0.509 RESID 30 (G): CA 46.086 46.086 44.858 1.228 RESID 30 (G): H 8.965 8.965 7.996 0.969 RESID 31 (S): N 111.735 111.735 116.090 -4.355 RESID 31 (S): HA 4.639 4.639 3.906 0.733 RESID 31 (S): C 174.246 174.246 173.767 0.479 RESID 31 (S): CA 58.203 58.203 59.578 -1.375 RESID 31 (S): CB 64.459 64.459 62.968 1.491 RESID 31 (S): H 8.220 8.220 8.065 0.155 RESID 32 (S): N 116.259 116.259 122.895 -6.636 RESID 32 (S): HA 5.346 5.346 4.754 0.592 RESID 32 (S): C 176.363 176.363 172.529 3.834 RESID 32 (S): CA 57.400 57.400 58.063 -0.663 RESID 32 (S): CB 62.866 62.866 65.606 -2.740 RESID 32 (S): H 7.253 7.253 8.233 -0.980 RESID 33 (F): N 118.533 118.533 123.430 -4.897 RESID 33 (F): HA 5.656 5.656 5.144 0.512 RESID 33 (F): C 174.163 174.163 174.966 -0.803 RESID 33 (F): CA 56.382 56.382 56.193 0.189 RESID 33 (F): CB 44.450 44.450 42.762 1.688 RESID 33 (F): H 7.995 7.995 9.022 -1.027 RESID 34 (E): N 122.301 122.301 123.138 -0.837 RESID 34 (E): HA 5.560 5.560 4.903 0.657 RESID 34 (E): C 175.902 175.902 175.497 0.405 RESID 34 (E): CA 54.376 54.376 55.712 -1.336 RESID 34 (E): CB 33.543 33.543 30.504 3.039 RESID 34 (E): H 9.436 9.436 8.679 0.757 RESID 35 (V): N 118.350 118.350 126.978 -8.628 RESID 35 (V): HA 5.369 5.369 4.846 0.523 RESID 35 (V): C 174.616 174.616 174.005 0.611 RESID 35 (V): CA 59.364 59.364 59.565 -0.201 RESID 35 (V): CB 36.178 36.178 35.526 0.652 RESID 35 (V): H 8.784 8.784 8.966 -0.182 RESID 36 (E): N 123.537 123.537 128.357 -4.820 RESID 36 (E): HA 4.969 4.969 4.779 0.190 RESID 36 (E): C 174.745 174.745 175.294 -0.549 RESID 36 (E): CA 55.191 55.191 55.154 0.037 RESID 36 (E): CB 33.086 33.086 30.956 2.130 RESID 36 (E): H 8.859 8.859 8.632 0.227 RESID 37 (V): N 120.272 120.272 125.900 -5.628 RESID 37 (V): HA 4.612 4.612 4.920 -0.308 RESID 37 (V): C 172.679 172.679 174.897 -2.218 RESID 37 (V): CA 60.290 60.290 60.980 -0.690 RESID 37 (V): CB 35.021 35.021 34.606 0.415 RESID 37 (V): H 8.497 8.497 9.259 -0.762 RESID 38 (V): N 127.971 127.971 127.972 -0.001 RESID 38 (V): HA 5.257 5.257 5.215 0.042 RESID 38 (V): C 175.842 175.842 174.607 1.235 RESID 38 (V): CA 59.474 59.474 60.919 -1.444 RESID 38 (V): CB 33.115 33.115 32.261 0.854 RESID 38 (V): H 8.169 8.169 8.374 -0.205 RESID 39 (S): N 117.426 117.426 119.600 -2.174 RESID 39 (S): HA 4.821 4.821 4.694 0.127 RESID 39 (S): C 175.323 175.323 173.960 1.363 RESID 39 (S): CA 55.888 55.888 55.920 -0.032 RESID 39 (S): CB 64.183 64.183 65.737 -1.554 RESID 39 (S): H 8.304 8.304 7.986 0.318 RESID 40 (E): N 131.571 131.571 122.347 9.224 RESID 40 (E): HA 4.119 4.119 4.023 0.096 RESID 40 (E): C 177.887 177.887 177.199 0.688 RESID 40 (E): CA 58.681 58.681 58.774 -0.093 RESID 40 (E): CB 29.630 29.630 29.217 0.413 RESID 40 (E): H 9.911 9.911 9.026 0.885 RESID 41 (Q): N 117.534 117.534 117.170 0.364 RESID 41 (Q): HA 3.984 3.984 4.179 -0.195 RESID 41 (Q): C 176.391 176.391 175.985 0.406 RESID 41 (Q): CA 57.443 57.443 57.218 0.225 RESID 41 (Q): CB 27.903 27.903 27.640 0.263 RESID 41 (Q): H 8.219 8.219 7.861 0.358 RESID 42 (F): N 113.224 113.224 116.218 -2.994 RESID 42 (F): HA 4.526 4.526 4.688 -0.162 RESID 42 (F): C 175.064 175.064 175.137 -0.073 RESID 42 (F): CA 54.139 54.139 54.710 -0.571 RESID 42 (F): CB 37.636 37.636 38.423 -0.787 RESID 42 (F): H 6.894 6.894 7.901 -1.007 RESID 43 (E): N 121.136 121.136 121.956 -0.820 RESID 43 (E): HA 3.967 3.967 4.429 -0.462 RESID 43 (E): CA 58.361 58.361 55.281 3.080 RESID 43 (E): CB 29.234 29.234 28.668 0.566 RESID 43 (E): H 7.469 7.469 7.578 -0.109 RESID 44 (G): N 114.819 114.819 117.265 -2.446 RESID 44 (G): C 174.101 174.101 173.921 0.180 RESID 44 (G): CA 45.625 45.625 46.260 -0.635 RESID 44 (G): H 9.014 9.014 8.680 0.334 RESID 45 (K): N 118.678 118.678 119.488 -0.810 RESID 45 (K): HA 4.689 4.689 4.575 0.114 RESID 45 (K): C 177.858 177.858 176.015 1.843 RESID 45 (K): CA 53.561 53.561 55.013 -1.452 RESID 45 (K): CB 33.441 33.441 34.257 -0.815 RESID 45 (K): H 7.932 7.932 7.407 0.525 RESID 46 (R): N 125.430 125.430 121.265 4.165 RESID 46 (R): HA 4.293 4.293 4.451 -0.158 RESID 46 (R): CA 55.779 55.779 54.663 1.115 RESID 46 (R): H 9.288 9.288 8.586 0.702 RESID 47 (L): N 124.205 124.205 125.258 -1.053 RESID 47 (L): HA 3.702 3.702 3.661 0.041 RESID 47 (L): C 178.476 178.476 178.081 0.395 RESID 47 (L): CA 60.689 60.689 58.334 2.356 RESID 47 (L): H 8.320 8.320 8.997 -0.677 RESID 48 (L): N 115.874 115.874 117.341 -1.467 RESID 48 (L): HA 3.772 3.772 3.999 -0.227 RESID 48 (L): C 179.985 179.985 179.306 0.679 RESID 48 (L): CA 58.623 58.623 57.892 0.731 RESID 48 (L): H 8.587 8.587 8.035 0.552 RESID 49 (E): N 118.216 118.216 119.056 -0.840 RESID 49 (E): HA 4.108 4.108 4.013 0.095 RESID 49 (E): C 177.944 177.944 179.457 -1.513 RESID 49 (E): CA 58.418 58.418 59.162 -0.744 RESID 49 (E): H 6.964 6.964 7.956 -0.992 RESID 50 (R): N 119.674 119.674 119.521 0.153 RESID 50 (R): HA 3.917 3.917 4.260 -0.343 RESID 50 (R): CA 59.074 59.074 59.697 -0.623 RESID 50 (R): CB 29.011 29.011 30.114 -1.103 RESID 50 (R): H 7.991 7.991 8.387 -0.396 RESID 51 (H): N 117.056 117.056 117.808 -0.752 RESID 51 (H): HA 3.996 3.996 4.405 -0.409 RESID 51 (H): C 176.638 176.638 177.867 -1.229 RESID 51 (H): H 8.294 8.294 8.149 0.145 RESID 52 (R): N 120.626 120.626 119.000 1.626 RESID 52 (R): HA 4.218 4.218 4.126 0.092 RESID 52 (R): C 179.014 179.014 177.306 1.708 RESID 52 (R): CA 59.992 59.992 58.782 1.210 RESID 52 (R): CB 29.559 29.559 30.327 -0.768 RESID 52 (R): H 8.001 8.001 8.344 -0.343 RESID 53 (M): N 119.087 119.087 117.895 1.192 RESID 53 (M): HA 4.006 4.006 4.466 -0.460 RESID 53 (M): C 179.286 179.286 177.858 1.428 RESID 53 (M): CA 59.404 59.404 57.255 2.150 RESID 53 (M): CB 34.976 34.976 33.213 1.763 RESID 53 (M): H 8.162 8.162 7.527 0.635 RESID 54 (V): N 120.886 120.886 119.894 0.992 RESID 54 (V): HA 3.425 3.425 3.703 -0.278 RESID 54 (V): C 176.296 176.296 178.091 -1.795 RESID 54 (V): CA 66.833 66.833 65.897 0.936 RESID 54 (V): CB 31.444 31.444 31.865 -0.421 RESID 54 (V): H 7.790 7.790 8.180 -0.390 RESID 55 (N): N 116.881 116.881 118.628 -1.747 RESID 55 (N): HA 4.013 4.013 4.604 -0.591 RESID 55 (N): C 178.422 178.422 176.620 1.802 RESID 55 (N): CA 57.129 57.129 55.266 1.863 RESID 55 (N): CB 38.867 38.867 38.471 0.396 RESID 55 (N): H 8.032 8.032 8.377 -0.345 RESID 56 (A): N 121.164 121.164 121.349 -0.185 RESID 56 (A): HA 4.083 4.083 4.141 -0.058 RESID 56 (A): C 180.700 180.700 178.227 2.473 RESID 56 (A): CA 54.600 54.600 54.392 0.208 RESID 56 (A): CB 18.262 18.262 18.466 -0.204 RESID 56 (A): H 8.578 8.578 7.726 0.852 RESID 57 (A): N 121.156 121.156 119.106 2.050 RESID 57 (A): HA 4.032 4.032 4.333 -0.301 RESID 57 (A): C 177.240 177.240 177.422 -0.182 RESID 57 (A): CA 54.087 54.087 54.349 -0.262 RESID 57 (A): CB 18.462 18.462 18.769 -0.307 RESID 57 (A): H 7.609 7.609 7.581 0.028 RESID 58 (L): N 116.065 116.065 118.045 -1.980 RESID 58 (L): HA 4.895 4.895 4.445 0.450 RESID 58 (L): C 176.446 176.446 177.442 -0.996 RESID 58 (L): CA 52.521 52.521 54.897 -2.376 RESID 58 (L): CB 42.753 42.753 42.370 0.383 RESID 58 (L): H 6.995 6.995 7.542 -0.547 RESID 59 (E): N 120.288 120.288 121.779 -1.491 RESID 59 (E): HA 3.774 3.774 3.986 -0.212 RESID 59 (E): CA 60.736 60.736 60.171 0.565 RESID 59 (E): CB 30.007 30.007 29.439 0.568 RESID 59 (E): H 7.034 7.034 8.007 -0.973 RESID 60 (E): N 116.322 116.322 118.124 -1.802 RESID 60 (E): HA 4.030 4.030 4.044 -0.014 RESID 60 (E): C 179.270 179.270 178.980 0.290 RESID 60 (E): CA 58.693 58.693 59.394 -0.701 RESID 60 (E): CB 29.316 29.316 28.451 0.865 RESID 60 (E): H 8.622 8.622 8.649 -0.027 RESID 61 (E): N 121.506 121.506 119.238 2.268 RESID 61 (E): HA 3.890 3.890 4.073 -0.183 RESID 61 (E): C 179.010 179.010 178.401 0.609 RESID 61 (E): CA 60.962 60.962 59.207 1.755 RESID 61 (E): CB 28.475 28.475 28.934 -0.459 RESID 61 (E): H 8.946 8.946 8.172 0.774 RESID 62 (M): N 116.213 116.213 118.776 -2.563 RESID 62 (M): HA 4.312 4.312 4.095 0.217 RESID 62 (M): CA 56.302 56.302 58.890 -2.588 RESID 62 (M): CB 30.553 30.553 32.598 -2.045 RESID 62 (M): H 8.693 8.693 8.157 0.536 RESID 63 (K): N 116.969 116.969 116.342 0.627 RESID 63 (K): HA 4.085 4.085 4.114 -0.029 RESID 63 (K): C 177.541 177.541 177.956 -0.415 RESID 63 (K): CA 58.728 58.728 58.347 0.381 RESID 63 (K): CB 32.525 32.525 32.305 0.220 RESID 63 (K): H 7.470 7.470 7.702 -0.232 RESID 64 (E): N 115.556 115.556 117.995 -2.439 RESID 64 (E): HA 4.465 4.465 4.321 0.144 RESID 64 (E): C 175.679 175.679 176.649 -0.970 RESID 64 (E): CA 55.603 55.603 56.663 -1.060 RESID 64 (E): CB 32.270 32.270 31.292 0.978 RESID 64 (E): H 7.773 7.773 7.693 0.080 RESID 65 (I): N 120.461 120.461 114.501 5.960 RESID 65 (I): HA 4.079 4.079 4.178 -0.099 RESID 65 (I): CA 61.708 61.708 59.579 2.129 RESID 65 (I): CB 40.082 40.082 40.288 -0.206 RESID 65 (I): H 7.502 7.502 7.564 -0.062 RESID 66 (H): N 125.683 125.683 117.280 8.403 RESID 66 (H): HA 4.545 4.545 4.786 -0.241 RESID 66 (H): CA 57.683 57.683 56.053 1.630 RESID 66 (H): CB 30.277 30.277 31.793 -1.516 RESID 66 (H): H 9.196 9.196 7.973 1.223 RESID 67 (A): N 120.229 120.229 122.229 -2.000 RESID 67 (A): HA 4.424 4.424 4.479 -0.055 RESID 67 (A): C 173.834 173.834 175.178 -1.344 RESID 67 (A): CA 52.149 52.149 52.463 -0.314 RESID 67 (A): CB 21.441 21.441 20.550 0.891 RESID 67 (A): H 7.493 7.493 7.998 -0.505 RESID 68 (L): N 124.546 124.546 122.355 2.191 RESID 68 (L): HA 4.994 4.994 5.201 -0.207 RESID 68 (L): C 175.157 175.157 175.861 -0.704 RESID 68 (L): CA 53.191 53.191 53.403 -0.212 RESID 68 (L): CB 44.768 44.768 43.194 1.574 RESID 68 (L): H 8.557 8.557 8.256 0.301 RESID 69 (S): N 122.077 122.077 121.052 1.025 RESID 69 (S): HA 4.677 4.677 4.661 0.016 RESID 69 (S): C 173.548 173.548 173.537 0.011 RESID 69 (S): CA 55.803 55.803 56.531 -0.728 RESID 69 (S): CB 63.549 63.549 63.420 0.129 RESID 69 (S): H 8.854 8.854 9.149 -0.295 RESID 70 (I): N 129.143 129.143 129.981 -0.838 RESID 70 (I): HA 4.106 4.106 4.533 -0.427 RESID 70 (I): C 175.059 175.059 174.799 0.260 RESID 70 (I): CA 60.633 60.633 60.530 0.103 RESID 70 (I): CB 36.427 36.427 37.220 -0.793 RESID 70 (I): H 8.922 8.922 8.452 0.470 RESID 71 (K): N 130.019 130.019 125.779 4.240 RESID 71 (K): HA 4.072 4.072 4.146 -0.074 RESID 71 (K): C 177.201 177.201 176.936 0.265 RESID 71 (K): CA 57.938 57.938 57.637 0.301 RESID 71 (K): CB 33.426 33.426 32.772 0.654 RESID 71 (K): H 8.676 8.676 7.898 0.778 RESID 72 (K): N 113.659 113.659 120.133 -6.474 RESID 72 (K): HA 4.475 4.475 4.533 -0.058 RESID 72 (K): C 174.013 174.013 174.053 -0.040 RESID 72 (K): CA 55.964 55.964 55.630 0.334 RESID 72 (K): CB 37.694 37.694 35.183 2.511 RESID 72 (K): H 7.195 7.195 7.426 -0.231 RESID 73 (A): N 129.019 129.019 129.276 -0.257 RESID 73 (A): HA 5.202 5.202 4.982 0.220 RESID 73 (A): C 175.410 175.410 175.521 -0.111 RESID 73 (A): CA 50.948 50.948 50.358 0.590 RESID 73 (A): CB 17.688 17.688 20.273 -2.585 RESID 73 (A): H 8.847 8.847 8.723 0.124 RESID 74 (Q): N 120.993 120.993 122.667 -1.674 RESID 74 (Q): HA 4.846 4.846 4.889 -0.043 RESID 74 (Q): C 175.603 175.603 174.716 0.887 RESID 74 (Q): CA 54.773 54.773 53.449 1.324 RESID 74 (Q): CB 34.955 34.955 34.288 0.666 RESID 74 (Q): H 8.398 8.398 8.592 -0.194 RESID 75 (T): N 111.917 111.917 113.244 -1.327 RESID 75 (T): HA 4.866 4.866 4.898 -0.032 RESID 75 (T): CA 59.600 59.600 58.675 0.925 RESID 75 (T): H 8.920 8.920 8.634 0.286 RESID 76 (P): C 177.659 177.659 177.159 0.500 RESID 76 (P): CA 66.443 66.443 65.466 0.977 RESID 76 (P): CB 31.876 31.876 31.379 0.497 RESID 77 (Q): N 114.329 114.329 116.848 -2.519 RESID 77 (Q): HA 4.066 4.066 4.202 -0.136 RESID 77 (Q): C 177.630 177.630 177.293 0.337 RESID 77 (Q): CA 58.652 58.652 58.371 0.281 RESID 77 (Q): CB 28.238 28.238 27.771 0.467 RESID 77 (Q): H 8.481 8.481 8.491 -0.010 RESID 78 (Q): N 116.831 116.831 117.909 -1.078 RESID 78 (Q): HA 4.093 4.093 4.356 -0.263 RESID 78 (Q): C 176.403 176.403 177.450 -1.047 RESID 78 (Q): CA 57.293 57.293 57.608 -0.315 RESID 78 (Q): CB 30.974 30.974 29.643 1.331 RESID 78 (Q): H 7.503 7.503 8.040 -0.537 RESID 79 (W): N 120.561 120.561 121.392 -0.831 RESID 79 (W): HA 4.387 4.387 4.493 -0.106 RESID 79 (W): C 175.429 175.429 176.835 -1.406 RESID 79 (W): CA 58.561 58.561 59.739 -1.178 RESID 79 (W): CB 30.914 30.914 29.202 1.712 RESID 79 (W): H 7.668 7.668 8.567 -0.899 RESID 80 (K): N 120.883 120.883 119.411 1.472 RESID 80 (K): HA 4.200 4.200 4.176 0.024 RESID 80 (K): CA 53.038 53.038 58.663 -5.625 RESID 80 (K): H 7.768 7.768 8.070 -0.302 RESID 82 (P): C 176.919 176.919 176.231 0.688 RESID 82 (P): CA 62.940 62.940 62.283 0.657 RESID 82 (P): CB 32.026 32.026 32.617 -0.591 RESID 83 (S): N 115.592 115.592 117.699 -2.107 RESID 83 (S): HA 4.315 4.315 4.513 -0.198 RESID 83 (S): C 174.665 174.665 174.221 0.444 RESID 83 (S): CA 58.162 58.162 58.703 -0.541 RESID 83 (S): CB 63.831 63.831 63.769 0.062 RESID 83 (S): H 8.264 8.264 8.565 -0.301 RESID 84 (Q): N 122.131 122.131 120.392 1.739 RESID 84 (Q): HA 4.289 4.289 4.196 0.093 RESID 84 (Q): C 175.598 175.598 175.848 -0.250 RESID 84 (Q): CA 55.851 55.851 56.953 -1.102 RESID 84 (Q): CB 29.619 29.619 29.497 0.122 RESID 84 (Q): H 8.430 8.430 7.615 0.815 RESID 85 (D): N 121.550 121.550 121.861 -0.311 RESID 85 (D): HA 4.534 4.534 4.597 -0.063 RESID 85 (D): C 176.431 176.431 178.339 -1.908 RESID 85 (D): CA 54.424 54.424 57.072 -2.648 RESID 85 (D): CB 41.270 41.270 40.761 0.509 RESID 85 (D): H 8.307 8.307 8.454 -0.147 RESID 86 (S): N 116.617 116.617 115.765 0.852 RESID 86 (S): HA 4.316 4.316 4.213 0.103 RESID 86 (S): C 174.590 174.590 174.949 -0.359 RESID 86 (S): CA 58.797 58.797 61.217 -2.420 RESID 86 (S): CB 63.667 63.667 63.163 0.504 RESID 86 (S): H 8.231 8.231 8.535 -0.304 RESID 87 (A): N 125.663 125.663 119.393 6.270 RESID 87 (A): HA 4.290 4.290 4.462 -0.172 RESID 87 (A): C 178.018 178.018 178.072 -0.054 RESID 87 (A): CA 52.952 52.952 53.573 -0.621 RESID 87 (A): CB 19.117 19.117 18.394 0.723 RESID 87 (A): H 8.312 8.312 8.057 0.255 RESID 88 (T): N 112.987 112.987 112.318 0.669 RESID 88 (T): HA 4.221 4.221 4.603 -0.382 RESID 88 (T): C 174.488 174.488 174.608 -0.120 RESID 88 (T): CA 62.115 62.115 63.108 -0.993 RESID 88 (T): CB 69.626 69.626 70.247 -0.621 RESID 88 (T): H 7.997 7.997 7.686 0.311 RESID 89 (L): N 124.655 124.655 119.728 4.927 RESID 89 (L): HA 4.356 4.356 4.706 -0.350 RESID 89 (L): C 177.367 177.367 177.055 0.312 RESID 89 (L): CA 55.263 55.263 56.013 -0.750 RESID 89 (L): CB 42.492 42.492 43.598 -1.106 RESID 89 (L): H 8.119 8.119 7.401 0.718 RESID 90 (T): N 115.527 115.527 113.311 2.216 RESID 90 (T): HA 4.261 4.261 4.302 -0.041 RESID 90 (T): CA 61.707 61.707 64.873 -3.166 RESID 90 (T): CB 69.825 69.825 69.137 0.688 RESID 90 (T): H 8.086 8.086 8.118 -0.032 RESID 91 (K): N 123.923 123.923 120.076 3.847 RESID 91 (K): HA 4.293 4.293 4.470 -0.177 RESID 91 (K): C 175.949 175.949 176.851 -0.902 RESID 91 (K): CA 56.164 56.164 56.943 -0.779 RESID 91 (K): CB 33.259 33.259 32.612 0.647 RESID 91 (K): H 8.272 8.272 7.898 0.374 RESID 92 (D): N 122.237 122.237 119.583 2.654 RESID 92 (D): HA 4.510 4.510 4.475 0.035 RESID 92 (D): C 174.733 174.733 176.238 -1.505 RESID 92 (D): CA 54.535 54.535 54.852 -0.317 RESID 92 (D): CB 41.111 41.111 41.341 -0.230 RESID 92 (D): H 8.340 8.340 8.074 0.266 N HA C CA CB H RESID 3 (T): -4.666 -0.020 0.285 -0.243 ----- -0.532 RESID 4 (K): -3.129 -0.379 0.017 1.127 1.537 0.261 RESID 5 (E): -1.232 -0.002 0.631 1.222 -0.886 0.873 RESID 6 (Q): 4.258 -0.186 0.198 0.580 0.828 0.260 RESID 7 (V): -1.606 -0.446 -0.241 0.421 0.437 0.057 RESID 8 (E): -2.485 -0.299 -4.577 -0.282 0.448 -0.095 RESID 9 (A): 3.421 0.348 -1.460 0.578 ----- 0.731 RESID 10 (S): 0.975 0.076 -1.281 -0.277 ----- 0.452 RESID 11 (L): -4.014 -0.230 0.444 -0.070 0.829 -0.712 RESID 12 (T): 2.404 -0.465 0.710 1.353 0.004 0.494 RESID 13 (S): -1.122 -0.282 1.203 -0.001 -0.481 0.467 RESID 14 (K): -4.258 0.076 0.952 -0.417 0.606 -0.451 RESID 15 (L): -3.751 0.043 ----- 0.373 -0.614 -0.063 RESID 16 (K): -0.035 0.017 ----- -0.235 ----- -0.061 RESID 17 (P): ----- ----- 1.676 -0.559 2.474 ----- RESID 18 (I): -3.863 0.123 -1.262 -0.293 1.048 -0.181 RESID 19 (H): -0.877 -0.193 -1.253 0.848 1.786 -0.848 RESID 20 (L): 1.780 -0.362 -2.410 -0.042 2.266 -0.224 RESID 21 (E): 0.262 -0.074 -0.790 0.688 2.242 0.416 RESID 22 (V): 7.885 -0.479 -0.840 1.106 -0.003 0.494 RESID 23 (I): 1.990 -0.030 -0.148 0.934 3.851 0.633 RESID 24 (D): -0.966 0.018 0.420 -1.324 0.135 0.227 RESID 25 (I): -2.931 0.429 -0.495 -1.092 -1.460 0.037 RESID 26 (S): 4.904 -0.051 0.704 -0.410 -0.493 1.315 RESID 27 (G): 2.331 ----- 2.085 0.884 ----- 0.481 RESID 28 (G): -0.485 ----- 2.745 0.075 ----- -0.483 RESID 29 (C): -1.193 -0.570 ----- -0.165 -1.552 -0.607 RESID 30 (G): 3.040 ----- -0.509 1.228 ----- 0.969 RESID 31 (S): -4.355 0.733 0.479 -1.375 1.491 0.155 RESID 32 (S): -6.636 0.592 3.834 -0.663 -2.740 -0.980 RESID 33 (F): -4.897 0.512 -0.803 0.189 1.688 -1.027 RESID 34 (E): -0.837 0.657 0.405 -1.336 3.039 0.757 RESID 35 (V): -8.628 0.523 0.611 -0.201 0.652 -0.182 RESID 36 (E): -4.820 0.190 -0.549 0.037 2.130 0.227 RESID 37 (V): -5.628 -0.308 -2.218 -0.690 0.415 -0.762 RESID 38 (V): -0.001 0.042 1.235 -1.444 0.854 -0.205 RESID 39 (S): -2.174 0.127 1.363 -0.032 -1.554 0.318 RESID 40 (E): 9.224 0.096 0.688 -0.093 0.413 0.885 RESID 41 (Q): 0.364 -0.195 0.406 0.225 0.263 0.358 RESID 42 (F): -2.994 -0.162 -0.073 -0.571 -0.787 -1.007 RESID 43 (E): -0.820 -0.462 ----- 3.080 0.566 -0.109 RESID 44 (G): -2.446 ----- 0.180 -0.635 ----- 0.334 RESID 45 (K): -0.810 0.114 1.843 -1.452 -0.815 0.525 RESID 46 (R): 4.165 -0.158 ----- 1.115 ----- 0.702 RESID 47 (L): -1.053 0.041 0.395 2.356 ----- -0.677 RESID 48 (L): -1.467 -0.227 0.679 0.731 ----- 0.552 RESID 49 (E): -0.840 0.095 -1.513 -0.744 ----- -0.992 RESID 50 (R): 0.153 -0.343 ----- -0.623 -1.103 -0.396 RESID 51 (H): -0.752 -0.409 -1.229 ----- ----- 0.145 RESID 52 (R): 1.626 0.092 1.708 1.210 -0.768 -0.343 RESID 53 (M): 1.192 -0.460 1.428 2.150 1.763 0.635 RESID 54 (V): 0.992 -0.278 -1.795 0.936 -0.421 -0.390 RESID 55 (N): -1.747 -0.591 1.802 1.863 0.396 -0.345 RESID 56 (A): -0.185 -0.058 2.473 0.208 -0.204 0.852 RESID 57 (A): 2.050 -0.301 -0.182 -0.262 -0.307 0.028 RESID 58 (L): -1.980 0.450 -0.996 -2.376 0.383 -0.547 RESID 59 (E): -1.491 -0.212 ----- 0.565 0.568 -0.973 RESID 60 (E): -1.802 -0.014 0.290 -0.701 0.865 -0.027 RESID 61 (E): 2.268 -0.183 0.609 1.755 -0.459 0.774 RESID 62 (M): -2.563 0.217 ----- -2.588 -2.045 0.536 RESID 63 (K): 0.627 -0.029 -0.415 0.381 0.220 -0.232 RESID 64 (E): -2.439 0.144 -0.970 -1.060 0.978 0.080 RESID 65 (I): 5.960 -0.099 ----- 2.129 -0.206 -0.062 RESID 66 (H): 8.403 -0.241 ----- 1.630 -1.516 1.223 RESID 67 (A): -2.000 -0.055 -1.344 -0.314 0.891 -0.505 RESID 68 (L): 2.191 -0.207 -0.704 -0.212 1.574 0.301 RESID 69 (S): 1.025 0.016 0.011 -0.728 0.129 -0.295 RESID 70 (I): -0.838 -0.427 0.260 0.103 -0.793 0.470 RESID 71 (K): 4.240 -0.074 0.265 0.301 0.654 0.778 RESID 72 (K): -6.474 -0.058 -0.040 0.334 2.511 -0.231 RESID 73 (A): -0.257 0.220 -0.111 0.590 -2.585 0.124 RESID 74 (Q): -1.674 -0.043 0.887 1.324 0.666 -0.194 RESID 75 (T): -1.327 -0.032 ----- 0.925 ----- 0.286 RESID 76 (P): ----- ----- 0.500 0.977 0.497 ----- RESID 77 (Q): -2.519 -0.136 0.337 0.281 0.467 -0.010 RESID 78 (Q): -1.078 -0.263 -1.047 -0.315 1.331 -0.537 RESID 79 (W): -0.831 -0.106 -1.406 -1.178 1.712 -0.899 RESID 80 (K): 1.472 0.024 ----- -5.625 ----- -0.302 RESID 82 (P): ----- ----- 0.688 0.657 -0.591 ----- RESID 83 (S): -2.107 -0.198 0.444 -0.541 0.062 -0.301 RESID 84 (Q): 1.739 0.093 -0.250 -1.102 0.122 0.815 RESID 85 (D): -0.311 -0.063 -1.908 -2.648 0.509 -0.147 RESID 86 (S): 0.852 0.103 -0.359 -2.420 0.504 -0.304 RESID 87 (A): 6.270 -0.172 -0.054 -0.621 0.723 0.255 RESID 88 (T): 0.669 -0.382 -0.120 -0.993 -0.621 0.311 RESID 89 (L): 4.927 -0.350 0.312 -0.750 -1.106 0.718 RESID 90 (T): 2.216 -0.041 ----- -3.166 0.688 -0.032 RESID 91 (K): 3.847 -0.177 -0.902 -0.779 0.647 0.374 RESID 92 (D): 2.654 0.035 -1.505 -0.317 -0.230 0.266 DATA CS_STAT_INFO N RMS: 3.285 ppm Count: 87 Average Difference: 0.165 +/- 3.300 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 90 Average Difference: 0.056 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.262 ppm Count: 77 Average Difference: -0.014 +/- 1.271 ppm DATA CS_STAT_INFO CA RMS: 1.274 ppm Count: 89 Average Difference: 0.086 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 75 Average Difference: -0.319 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 87 Average Difference: -0.059 +/- 0.549 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 122.041 -1.579 RESID 2 (V): HA 4.508 4.508 4.507 0.001 RESID 2 (V): C 174.797 174.797 173.858 0.939 RESID 2 (V): CA 61.285 61.285 61.726 -0.441 RESID 2 (V): CB 33.821 33.821 35.595 -1.774 RESID 2 (V): H 8.729 8.729 8.384 0.345 RESID 3 (T): N 113.531 113.531 118.887 -5.356 RESID 3 (T): HA 4.794 4.794 4.853 -0.059 RESID 3 (T): C 175.419 175.419 175.033 0.386 RESID 3 (T): CA 59.466 59.466 59.630 -0.164 RESID 3 (T): H 7.740 7.740 8.175 -0.435 RESID 4 (K): N 121.981 121.981 124.958 -2.977 RESID 4 (K): HA 3.437 3.437 3.847 -0.410 RESID 4 (K): C 177.186 177.186 177.738 -0.552 RESID 4 (K): CA 59.716 59.716 58.625 1.091 RESID 4 (K): CB 33.210 33.210 32.325 0.885 RESID 4 (K): H 9.168 9.168 9.013 0.155 RESID 5 (E): N 117.723 117.723 118.084 -0.361 RESID 5 (E): HA 4.052 4.052 4.046 0.006 RESID 5 (E): C 179.351 179.351 178.571 0.780 RESID 5 (E): CA 60.508 60.508 58.970 1.538 RESID 5 (E): CB 28.394 28.394 29.617 -1.223 RESID 5 (E): H 8.835 8.835 7.821 1.014 RESID 6 (Q): N 122.133 122.133 118.123 4.010 RESID 6 (Q): HA 4.009 4.009 4.192 -0.183 RESID 6 (Q): C 178.109 178.109 177.949 0.160 RESID 6 (Q): CA 58.878 58.878 58.285 0.593 RESID 6 (Q): CB 28.873 28.873 28.239 0.634 RESID 6 (Q): H 7.867 7.867 7.651 0.216 RESID 7 (V): N 120.130 120.130 121.317 -1.187 RESID 7 (V): HA 3.137 3.137 3.603 -0.466 RESID 7 (V): C 177.807 177.807 177.837 -0.030 RESID 7 (V): CA 66.513 66.513 65.954 0.559 RESID 7 (V): CB 31.241 31.241 30.643 0.598 RESID 7 (V): H 7.447 7.447 7.309 0.138 RESID 8 (E): N 117.342 117.342 120.018 -2.676 RESID 8 (E): HA 3.570 3.570 3.898 -0.328 RESID 8 (E): C 174.166 174.166 178.665 -4.499 RESID 8 (E): CA 59.699 59.699 59.881 -0.182 RESID 8 (E): CB 29.844 29.844 28.914 0.930 RESID 8 (E): H 8.529 8.529 8.357 0.172 RESID 9 (A): N 124.344 124.344 119.870 4.474 RESID 9 (A): HA 4.420 4.420 4.290 0.130 RESID 9 (A): C 177.996 177.996 179.646 -1.650 RESID 9 (A): CA 55.523 55.523 54.156 1.367 RESID 9 (A): H 8.301 8.301 7.597 0.704 RESID 10 (S): N 117.198 117.198 115.362 1.836 RESID 10 (S): HA 4.374 4.374 4.257 0.117 RESID 10 (S): C 175.219 175.219 176.649 -1.430 RESID 10 (S): CA 62.207 62.207 61.357 0.850 RESID 10 (S): H 8.303 8.303 7.669 0.634 RESID 11 (L): N 118.287 118.287 120.029 -1.742 RESID 11 (L): HA 3.814 3.814 4.281 -0.467 RESID 11 (L): C 179.247 179.247 178.971 0.276 RESID 11 (L): CA 58.209 58.209 56.719 1.490 RESID 11 (L): CB 42.528 42.528 40.796 1.732 RESID 11 (L): H 7.973 7.973 8.342 -0.369 RESID 12 (T): N 116.416 116.416 114.277 2.139 RESID 12 (T): HA 3.530 3.530 4.039 -0.509 RESID 12 (T): C 176.464 176.464 176.031 0.433 RESID 12 (T): CA 67.016 67.016 66.282 0.733 RESID 12 (T): CB 68.586 68.586 67.992 0.594 RESID 12 (T): H 8.440 8.440 7.744 0.696 RESID 13 (S): N 115.144 115.144 116.686 -1.542 RESID 13 (S): HA 4.105 4.105 4.347 -0.242 RESID 13 (S): C 176.285 176.285 175.729 0.556 RESID 13 (S): CA 61.032 61.032 61.368 -0.336 RESID 13 (S): CB 63.045 63.045 63.203 -0.158 RESID 13 (S): H 8.022 8.022 7.549 0.473 RESID 14 (K): N 116.028 116.028 120.907 -4.879 RESID 14 (K): HA 4.310 4.310 4.230 0.080 RESID 14 (K): C 178.041 178.041 178.839 -0.798 RESID 14 (K): CA 57.842 57.842 58.861 -1.019 RESID 14 (K): CB 33.857 33.857 32.930 0.927 RESID 14 (K): H 7.466 7.466 7.682 -0.216 RESID 15 (L): N 114.405 114.405 117.479 -3.074 RESID 15 (L): HA 4.419 4.419 4.376 0.043 RESID 15 (L): CA 53.924 53.924 53.273 0.651 RESID 15 (L): CB 42.360 42.360 44.073 -1.713 RESID 15 (L): H 7.842 7.842 8.198 -0.356 RESID 16 (K): N 116.513 116.513 117.012 -0.499 RESID 16 (K): HA 4.120 4.120 4.263 -0.143 RESID 16 (K): CA 56.297 56.297 56.634 -0.337 RESID 16 (K): H 7.421 7.421 7.467 -0.046 RESID 17 (P): C 177.159 177.159 175.531 1.628 RESID 17 (P): CA 62.895 62.895 63.198 -0.303 RESID 17 (P): CB 33.307 33.307 30.372 2.935 RESID 18 (I): N 116.671 116.671 121.161 -4.490 RESID 18 (I): HA 4.294 4.294 4.052 0.242 RESID 18 (I): C 175.085 175.085 176.754 -1.669 RESID 18 (I): CA 61.027 61.027 62.101 -1.074 RESID 18 (I): CB 39.016 39.016 38.108 0.908 RESID 18 (I): H 7.917 7.917 8.012 -0.095 RESID 19 (H): N 117.574 117.574 117.918 -0.344 RESID 19 (H): HA 4.442 4.442 4.683 -0.241 RESID 19 (H): C 171.727 171.727 173.002 -1.275 RESID 19 (H): CA 56.374 56.374 55.683 0.691 RESID 19 (H): CB 32.559 32.559 31.298 1.261 RESID 19 (H): H 6.968 6.968 7.939 -0.971 RESID 20 (L): N 128.803 128.803 127.715 1.088 RESID 20 (L): HA 4.806 4.806 4.967 -0.161 RESID 20 (L): C 173.636 173.636 175.609 -1.973 RESID 20 (L): CA 53.424 53.424 54.271 -0.847 RESID 20 (L): CB 45.564 45.564 44.608 0.955 RESID 20 (L): H 7.928 7.928 8.270 -0.342 RESID 21 (E): N 125.639 125.639 126.859 -1.220 RESID 21 (E): HA 4.510 4.510 4.617 -0.107 RESID 21 (E): C 174.143 174.143 175.067 -0.924 RESID 21 (E): CA 55.709 55.709 55.473 0.236 RESID 21 (E): CB 33.593 33.593 31.560 2.033 RESID 21 (E): H 8.703 8.703 8.296 0.407 RESID 22 (V): N 126.675 126.675 119.409 7.266 RESID 22 (V): HA 4.617 4.617 5.053 -0.436 RESID 22 (V): C 173.843 173.843 174.350 -0.507 RESID 22 (V): CA 61.359 61.359 59.939 1.420 RESID 22 (V): CB 33.671 33.671 33.855 -0.184 RESID 22 (V): H 8.936 8.936 8.535 0.401 RESID 23 (I): N 126.078 126.078 125.449 0.629 RESID 23 (I): HA 4.473 4.473 4.516 -0.043 RESID 23 (I): C 175.007 175.007 174.751 0.256 RESID 23 (I): CA 59.446 59.446 58.966 0.480 RESID 23 (I): CB 41.237 41.237 37.969 3.268 RESID 23 (I): H 9.099 9.099 8.171 0.928 RESID 24 (D): N 127.026 127.026 128.838 -1.812 RESID 24 (D): HA 4.610 4.610 4.597 0.013 RESID 24 (D): C 176.888 176.888 176.261 0.627 RESID 24 (D): CA 53.864 53.864 55.232 -1.368 RESID 24 (D): CB 41.032 41.032 40.995 0.037 RESID 24 (D): H 9.152 9.152 8.974 0.178 RESID 25 (I): N 123.148 123.148 126.979 -3.831 RESID 25 (I): HA 4.592 4.592 4.231 0.361 RESID 25 (I): C 175.765 175.765 176.434 -0.669 RESID 25 (I): CA 61.112 61.112 61.618 -0.506 RESID 25 (I): CB 36.913 36.913 38.364 -1.451 RESID 25 (I): H 7.915 7.915 8.021 -0.106 RESID 26 (S): N 119.373 119.373 114.658 4.715 RESID 26 (S): HA 4.520 4.520 4.668 -0.148 RESID 26 (S): C 175.488 175.488 174.827 0.661 RESID 26 (S): CA 58.030 58.030 58.427 -0.397 RESID 26 (S): CB 64.605 64.605 65.166 -0.561 RESID 26 (S): H 9.175 9.175 8.064 1.111 RESID 27 (G): N 111.902 111.902 109.615 2.287 RESID 27 (G): C 175.418 175.418 173.326 2.092 RESID 27 (G): CA 46.435 46.435 45.581 0.854 RESID 27 (G): H 8.417 8.417 7.894 0.523 RESID 28 (G): N 106.936 106.936 107.743 -0.807 RESID 28 (G): C 177.627 177.627 174.699 2.928 RESID 28 (G): CA 45.628 45.628 45.704 -0.076 RESID 28 (G): H 7.864 7.864 8.304 -0.440 RESID 29 (C): N 116.829 116.829 118.359 -1.530 RESID 29 (C): HA 4.363 4.363 4.524 -0.161 RESID 29 (C): CA 59.440 59.440 59.644 -0.204 RESID 29 (C): CB 27.858 27.858 28.318 -0.460 RESID 29 (C): H 7.380 7.380 7.838 -0.458 RESID 30 (G): N 111.626 111.626 107.434 4.192 RESID 30 (G): C 173.383 173.383 173.483 -0.100 RESID 30 (G): CA 46.086 46.086 44.505 1.581 RESID 30 (G): H 8.965 8.965 7.952 1.013 RESID 31 (S): N 111.735 111.735 115.300 -3.565 RESID 31 (S): HA 4.639 4.639 3.901 0.738 RESID 31 (S): C 174.246 174.246 173.802 0.444 RESID 31 (S): CA 58.203 58.203 59.606 -1.403 RESID 31 (S): CB 64.459 64.459 62.867 1.591 RESID 31 (S): H 8.220 8.220 7.684 0.536 RESID 32 (S): N 116.259 116.259 122.902 -6.643 RESID 32 (S): HA 5.346 5.346 4.797 0.549 RESID 32 (S): C 176.363 176.363 172.658 3.705 RESID 32 (S): CA 57.400 57.400 57.898 -0.498 RESID 32 (S): CB 62.866 62.866 65.058 -2.192 RESID 32 (S): H 7.253 7.253 8.223 -0.970 RESID 33 (F): N 118.533 118.533 123.515 -4.982 RESID 33 (F): HA 5.656 5.656 5.243 0.413 RESID 33 (F): C 174.163 174.163 175.041 -0.878 RESID 33 (F): CA 56.382 56.382 56.093 0.289 RESID 33 (F): CB 44.450 44.450 42.775 1.675 RESID 33 (F): H 7.995 7.995 9.147 -1.152 RESID 34 (E): N 122.301 122.301 122.791 -0.490 RESID 34 (E): HA 5.560 5.560 4.930 0.630 RESID 34 (E): C 175.902 175.902 175.387 0.515 RESID 34 (E): CA 54.376 54.376 55.167 -0.791 RESID 34 (E): CB 33.543 33.543 30.566 2.977 RESID 34 (E): H 9.436 9.436 8.573 0.863 RESID 35 (V): N 118.350 118.350 126.591 -8.241 RESID 35 (V): HA 5.369 5.369 4.947 0.422 RESID 35 (V): C 174.616 174.616 174.120 0.496 RESID 35 (V): CA 59.364 59.364 59.638 -0.274 RESID 35 (V): CB 36.178 36.178 35.506 0.672 RESID 35 (V): H 8.784 8.784 9.067 -0.283 RESID 36 (E): N 123.537 123.537 128.461 -4.924 RESID 36 (E): HA 4.969 4.969 4.767 0.202 RESID 36 (E): C 174.745 174.745 175.406 -0.661 RESID 36 (E): CA 55.191 55.191 55.143 0.048 RESID 36 (E): CB 33.086 33.086 31.388 1.698 RESID 36 (E): H 8.859 8.859 8.511 0.348 RESID 37 (V): N 120.272 120.272 125.952 -5.680 RESID 37 (V): HA 4.612 4.612 5.366 -0.754 RESID 37 (V): C 172.679 172.679 174.902 -2.223 RESID 37 (V): CA 60.290 60.290 60.564 -0.274 RESID 37 (V): CB 35.021 35.021 34.781 0.240 RESID 37 (V): H 8.497 8.497 8.813 -0.316 RESID 38 (V): N 127.971 127.971 127.065 0.906 RESID 38 (V): HA 5.257 5.257 5.372 -0.115 RESID 38 (V): C 175.842 175.842 174.578 1.264 RESID 38 (V): CA 59.474 59.474 60.839 -1.365 RESID 38 (V): CB 33.115 33.115 32.224 0.891 RESID 38 (V): H 8.169 8.169 8.636 -0.467 RESID 39 (S): N 117.426 117.426 119.392 -1.966 RESID 39 (S): HA 4.821 4.821 4.682 0.139 RESID 39 (S): C 175.323 175.323 174.326 0.997 RESID 39 (S): CA 55.888 55.888 55.569 0.320 RESID 39 (S): CB 64.183 64.183 65.347 -1.164 RESID 39 (S): H 8.304 8.304 7.733 0.571 RESID 40 (E): N 131.571 131.571 123.527 8.044 RESID 40 (E): HA 4.119 4.119 3.997 0.122 RESID 40 (E): C 177.887 177.887 176.970 0.917 RESID 40 (E): CA 58.681 58.681 58.680 0.001 RESID 40 (E): CB 29.630 29.630 29.187 0.443 RESID 40 (E): H 9.911 9.911 8.993 0.918 RESID 41 (Q): N 117.534 117.534 117.502 0.032 RESID 41 (Q): HA 3.984 3.984 4.189 -0.205 RESID 41 (Q): C 176.391 176.391 175.499 0.892 RESID 41 (Q): CA 57.443 57.443 57.056 0.387 RESID 41 (Q): CB 27.903 27.903 27.970 -0.067 RESID 41 (Q): H 8.219 8.219 7.803 0.416 RESID 42 (F): N 113.224 113.224 115.602 -2.378 RESID 42 (F): HA 4.526 4.526 4.747 -0.221 RESID 42 (F): C 175.064 175.064 175.091 -0.027 RESID 42 (F): CA 54.139 54.139 54.222 -0.083 RESID 42 (F): CB 37.636 37.636 38.923 -1.287 RESID 42 (F): H 6.894 6.894 7.857 -0.963 RESID 43 (E): N 121.136 121.136 121.965 -0.829 RESID 43 (E): HA 3.967 3.967 4.338 -0.371 RESID 43 (E): CA 58.361 58.361 55.748 2.613 RESID 43 (E): CB 29.234 29.234 28.458 0.776 RESID 43 (E): H 7.469 7.469 7.457 0.012 RESID 44 (G): N 114.819 114.819 116.861 -2.042 RESID 44 (G): C 174.101 174.101 174.833 -0.732 RESID 44 (G): CA 45.625 45.625 46.274 -0.649 RESID 44 (G): H 9.014 9.014 8.800 0.214 RESID 45 (K): N 118.678 118.678 120.058 -1.380 RESID 45 (K): HA 4.689 4.689 4.460 0.229 RESID 45 (K): C 177.858 177.858 176.185 1.673 RESID 45 (K): CA 53.561 53.561 55.256 -1.695 RESID 45 (K): CB 33.441 33.441 33.429 0.012 RESID 45 (K): H 7.932 7.932 7.444 0.488 RESID 46 (R): N 125.430 125.430 121.103 4.327 RESID 46 (R): HA 4.293 4.293 4.432 -0.139 RESID 46 (R): CA 55.779 55.779 54.751 1.028 RESID 46 (R): H 9.288 9.288 8.634 0.654 RESID 47 (L): N 124.205 124.205 124.115 0.090 RESID 47 (L): HA 3.702 3.702 3.661 0.041 RESID 47 (L): C 178.476 178.476 178.666 -0.190 RESID 47 (L): CA 60.689 60.689 58.555 2.134 RESID 47 (L): H 8.320 8.320 8.927 -0.607 RESID 48 (L): N 115.874 115.874 118.210 -2.336 RESID 48 (L): HA 3.772 3.772 4.176 -0.404 RESID 48 (L): C 179.985 179.985 179.100 0.885 RESID 48 (L): CA 58.623 58.623 58.375 0.248 RESID 48 (L): H 8.587 8.587 8.013 0.574 RESID 49 (E): N 118.216 118.216 118.842 -0.626 RESID 49 (E): HA 4.108 4.108 4.019 0.089 RESID 49 (E): C 177.944 177.944 179.586 -1.642 RESID 49 (E): CA 58.418 58.418 59.191 -0.773 RESID 49 (E): H 6.964 6.964 7.966 -1.002 RESID 50 (R): N 119.674 119.674 119.627 0.047 RESID 50 (R): HA 3.917 3.917 4.465 -0.548 RESID 50 (R): CA 59.074 59.074 59.581 -0.506 RESID 50 (R): CB 29.011 29.011 30.067 -1.056 RESID 50 (R): H 7.991 7.991 8.272 -0.281 RESID 51 (H): N 117.056 117.056 118.168 -1.112 RESID 51 (H): HA 3.996 3.996 4.410 -0.414 RESID 51 (H): C 176.638 176.638 178.170 -1.532 RESID 51 (H): H 8.294 8.294 8.214 0.080 RESID 52 (R): N 120.626 120.626 119.294 1.332 RESID 52 (R): HA 4.218 4.218 4.194 0.024 RESID 52 (R): C 179.014 179.014 177.698 1.316 RESID 52 (R): CA 59.992 59.992 58.904 1.088 RESID 52 (R): CB 29.559 29.559 30.226 -0.667 RESID 52 (R): H 8.001 8.001 8.580 -0.579 RESID 53 (M): N 119.087 119.087 118.548 0.539 RESID 53 (M): HA 4.006 4.006 4.477 -0.471 RESID 53 (M): C 179.286 179.286 178.080 1.206 RESID 53 (M): CA 59.404 59.404 57.199 2.205 RESID 53 (M): CB 34.976 34.976 33.174 1.802 RESID 53 (M): H 8.162 8.162 7.852 0.310 RESID 54 (V): N 120.886 120.886 120.870 0.016 RESID 54 (V): HA 3.425 3.425 3.821 -0.396 RESID 54 (V): C 176.296 176.296 177.815 -1.519 RESID 54 (V): CA 66.833 66.833 66.086 0.747 RESID 54 (V): CB 31.444 31.444 32.006 -0.562 RESID 54 (V): H 7.790 7.790 8.371 -0.581 RESID 55 (N): N 116.881 116.881 118.023 -1.142 RESID 55 (N): HA 4.013 4.013 4.606 -0.593 RESID 55 (N): C 178.422 178.422 176.990 1.432 RESID 55 (N): CA 57.129 57.129 55.429 1.700 RESID 55 (N): CB 38.867 38.867 38.401 0.466 RESID 55 (N): H 8.032 8.032 8.474 -0.442 RESID 56 (A): N 121.164 121.164 122.903 -1.739 RESID 56 (A): HA 4.083 4.083 4.121 -0.038 RESID 56 (A): C 180.700 180.700 178.511 2.189 RESID 56 (A): CA 54.600 54.600 54.700 -0.101 RESID 56 (A): CB 18.262 18.262 18.166 0.096 RESID 56 (A): H 8.578 8.578 8.274 0.304 RESID 57 (A): N 121.156 121.156 118.485 2.671 RESID 57 (A): HA 4.032 4.032 4.383 -0.351 RESID 57 (A): C 177.240 177.240 177.873 -0.633 RESID 57 (A): CA 54.087 54.087 53.359 0.728 RESID 57 (A): CB 18.462 18.462 19.121 -0.659 RESID 57 (A): H 7.609 7.609 7.478 0.131 RESID 58 (L): N 116.065 116.065 117.663 -1.598 RESID 58 (L): HA 4.895 4.895 4.472 0.423 RESID 58 (L): C 176.446 176.446 177.387 -0.941 RESID 58 (L): CA 52.521 52.521 55.297 -2.776 RESID 58 (L): CB 42.753 42.753 42.740 0.012 RESID 58 (L): H 6.995 6.995 7.637 -0.642 RESID 59 (E): N 120.288 120.288 121.662 -1.374 RESID 59 (E): HA 3.774 3.774 4.031 -0.257 RESID 59 (E): CA 60.736 60.736 59.995 0.741 RESID 59 (E): CB 30.007 30.007 29.372 0.635 RESID 59 (E): H 7.034 7.034 8.336 -1.302 RESID 60 (E): N 116.322 116.322 117.999 -1.677 RESID 60 (E): HA 4.030 4.030 4.068 -0.038 RESID 60 (E): C 179.270 179.270 178.837 0.433 RESID 60 (E): CA 58.693 58.693 59.111 -0.418 RESID 60 (E): CB 29.316 29.316 29.107 0.209 RESID 60 (E): H 8.622 8.622 8.559 0.063 RESID 61 (E): N 121.506 121.506 119.173 2.333 RESID 61 (E): HA 3.890 3.890 4.106 -0.216 RESID 61 (E): C 179.010 179.010 178.425 0.585 RESID 61 (E): CA 60.962 60.962 59.083 1.879 RESID 61 (E): CB 28.475 28.475 29.201 -0.726 RESID 61 (E): H 8.946 8.946 7.983 0.963 RESID 62 (M): N 116.213 116.213 118.258 -2.045 RESID 62 (M): HA 4.312 4.312 4.198 0.114 RESID 62 (M): CA 56.302 56.302 58.742 -2.440 RESID 62 (M): CB 30.553 30.553 32.835 -2.282 RESID 62 (M): H 8.693 8.693 8.425 0.268 RESID 63 (K): N 116.969 116.969 114.784 2.185 RESID 63 (K): HA 4.085 4.085 4.212 -0.127 RESID 63 (K): C 177.541 177.541 177.723 -0.182 RESID 63 (K): CA 58.728 58.728 57.958 0.770 RESID 63 (K): CB 32.525 32.525 32.239 0.286 RESID 63 (K): H 7.470 7.470 7.518 -0.048 RESID 64 (E): N 115.556 115.556 120.005 -4.449 RESID 64 (E): HA 4.465 4.465 4.365 0.100 RESID 64 (E): C 175.679 175.679 176.475 -0.796 RESID 64 (E): CA 55.603 55.603 56.216 -0.613 RESID 64 (E): CB 32.270 32.270 30.752 1.518 RESID 64 (E): H 7.773 7.773 7.824 -0.051 RESID 65 (I): N 120.461 120.461 114.908 5.553 RESID 65 (I): HA 4.079 4.079 4.487 -0.408 RESID 65 (I): CA 61.708 61.708 59.321 2.387 RESID 65 (I): CB 40.082 40.082 40.236 -0.154 RESID 65 (I): H 7.502 7.502 7.682 -0.180 RESID 66 (H): N 125.683 125.683 119.844 5.839 RESID 66 (H): HA 4.545 4.545 4.722 -0.177 RESID 66 (H): CA 57.683 57.683 55.725 1.958 RESID 66 (H): CB 30.277 30.277 32.281 -2.004 RESID 66 (H): H 9.196 9.196 8.108 1.088 RESID 67 (A): N 120.229 120.229 121.080 -0.851 RESID 67 (A): HA 4.424 4.424 4.294 0.130 RESID 67 (A): C 173.834 173.834 174.932 -1.098 RESID 67 (A): CA 52.149 52.149 52.382 -0.233 RESID 67 (A): CB 21.441 21.441 20.433 1.008 RESID 67 (A): H 7.493 7.493 7.922 -0.429 RESID 68 (L): N 124.546 124.546 125.302 -0.756 RESID 68 (L): HA 4.994 4.994 5.110 -0.116 RESID 68 (L): C 175.157 175.157 175.667 -0.510 RESID 68 (L): CA 53.191 53.191 54.887 -1.696 RESID 68 (L): CB 44.768 44.768 45.549 -0.781 RESID 68 (L): H 8.557 8.557 8.610 -0.053 RESID 69 (S): N 122.077 122.077 122.265 -0.188 RESID 69 (S): HA 4.677 4.677 4.608 0.069 RESID 69 (S): C 173.548 173.548 173.459 0.089 RESID 69 (S): CA 55.803 55.803 58.211 -2.408 RESID 69 (S): CB 63.549 63.549 64.159 -0.611 RESID 69 (S): H 8.854 8.854 9.284 -0.430 RESID 70 (I): N 129.143 129.143 128.721 0.422 RESID 70 (I): HA 4.106 4.106 4.309 -0.203 RESID 70 (I): C 175.059 175.059 175.595 -0.536 RESID 70 (I): CA 60.633 60.633 59.741 0.892 RESID 70 (I): CB 36.427 36.427 37.624 -1.197 RESID 70 (I): H 8.922 8.922 8.853 0.069 RESID 71 (K): N 130.019 130.019 128.073 1.946 RESID 71 (K): HA 4.072 4.072 4.188 -0.116 RESID 71 (K): C 177.201 177.201 177.160 0.041 RESID 71 (K): CA 57.938 57.938 57.812 0.126 RESID 71 (K): CB 33.426 33.426 32.592 0.834 RESID 71 (K): H 8.676 8.676 8.654 0.022 RESID 72 (K): N 113.659 113.659 119.264 -5.605 RESID 72 (K): HA 4.475 4.475 4.466 0.009 RESID 72 (K): C 174.013 174.013 173.874 0.139 RESID 72 (K): CA 55.964 55.964 56.003 -0.039 RESID 72 (K): CB 37.694 37.694 35.536 2.158 RESID 72 (K): H 7.195 7.195 7.479 -0.284 RESID 73 (A): N 129.019 129.019 128.814 0.205 RESID 73 (A): HA 5.202 5.202 4.328 0.874 RESID 73 (A): C 175.410 175.410 175.158 0.252 RESID 73 (A): CA 50.948 50.948 50.005 0.943 RESID 73 (A): CB 17.688 17.688 19.430 -1.742 RESID 73 (A): H 8.847 8.847 8.668 0.179 RESID 74 (Q): N 120.993 120.993 121.302 -0.309 RESID 74 (Q): HA 4.846 4.846 4.791 0.055 RESID 74 (Q): C 175.603 175.603 174.041 1.562 RESID 74 (Q): CA 54.773 54.773 54.017 0.756 RESID 74 (Q): CB 34.955 34.955 33.033 1.922 RESID 74 (Q): H 8.398 8.398 8.063 0.335 RESID 75 (T): N 111.917 111.917 111.250 0.667 RESID 75 (T): HA 4.866 4.866 4.812 0.054 RESID 75 (T): CA 59.600 59.600 58.433 1.167 RESID 75 (T): H 8.920 8.920 8.577 0.343 RESID 76 (P): C 177.659 177.659 177.591 0.068 RESID 76 (P): CA 66.443 66.443 66.143 0.300 RESID 76 (P): CB 31.876 31.876 31.642 0.234 RESID 77 (Q): N 114.329 114.329 116.724 -2.395 RESID 77 (Q): HA 4.066 4.066 4.056 0.010 RESID 77 (Q): C 177.630 177.630 177.804 -0.174 RESID 77 (Q): CA 58.652 58.652 59.034 -0.382 RESID 77 (Q): CB 28.238 28.238 27.650 0.588 RESID 77 (Q): H 8.481 8.481 8.491 -0.010 RESID 78 (Q): N 116.831 116.831 117.401 -0.570 RESID 78 (Q): HA 4.093 4.093 4.383 -0.290 RESID 78 (Q): C 176.403 176.403 177.461 -1.058 RESID 78 (Q): CA 57.293 57.293 57.411 -0.118 RESID 78 (Q): CB 30.974 30.974 29.048 1.926 RESID 78 (Q): H 7.503 7.503 7.567 -0.064 RESID 79 (W): N 120.561 120.561 119.737 0.824 RESID 79 (W): HA 4.387 4.387 4.430 -0.043 RESID 79 (W): C 175.429 175.429 176.415 -0.986 RESID 79 (W): CA 58.561 58.561 59.078 -0.517 RESID 79 (W): CB 30.914 30.914 29.818 1.096 RESID 79 (W): H 7.668 7.668 7.860 -0.192 RESID 80 (K): N 120.883 120.883 117.761 3.122 RESID 80 (K): HA 4.200 4.200 4.800 -0.600 RESID 80 (K): CA 53.038 53.038 52.985 0.053 RESID 80 (K): H 7.768 7.768 7.664 0.104 RESID 82 (P): C 176.919 176.919 177.492 -0.573 RESID 82 (P): CA 62.940 62.940 63.398 -0.458 RESID 82 (P): CB 32.026 32.026 31.911 0.115 RESID 83 (S): N 115.592 115.592 118.159 -2.567 RESID 83 (S): HA 4.315 4.315 4.494 -0.179 RESID 83 (S): C 174.665 174.665 174.221 0.444 RESID 83 (S): CA 58.162 58.162 58.265 -0.103 RESID 83 (S): CB 63.831 63.831 62.735 1.096 RESID 83 (S): H 8.264 8.264 8.552 -0.288 RESID 84 (Q): N 122.131 122.131 119.709 2.422 RESID 84 (Q): HA 4.289 4.289 4.380 -0.091 RESID 84 (Q): C 175.598 175.598 176.016 -0.418 RESID 84 (Q): CA 55.851 55.851 57.557 -1.706 RESID 84 (Q): CB 29.619 29.619 29.758 -0.139 RESID 84 (Q): H 8.430 8.430 8.448 -0.018 RESID 85 (D): N 121.550 121.550 119.758 1.792 RESID 85 (D): HA 4.534 4.534 4.622 -0.088 RESID 85 (D): C 176.431 176.431 177.884 -1.453 RESID 85 (D): CA 54.424 54.424 54.744 -0.320 RESID 85 (D): CB 41.270 41.270 40.661 0.609 RESID 85 (D): H 8.307 8.307 8.695 -0.388 RESID 86 (S): N 116.617 116.617 115.762 0.855 RESID 86 (S): HA 4.316 4.316 4.158 0.158 RESID 86 (S): C 174.590 174.590 175.355 -0.765 RESID 86 (S): CA 58.797 58.797 61.189 -2.392 RESID 86 (S): CB 63.667 63.667 63.154 0.513 RESID 86 (S): H 8.231 8.231 8.776 -0.545 RESID 87 (A): N 125.663 125.663 120.278 5.385 RESID 87 (A): HA 4.290 4.290 4.814 -0.524 RESID 87 (A): C 178.018 178.018 176.879 1.139 RESID 87 (A): CA 52.952 52.952 51.610 1.342 RESID 87 (A): CB 19.117 19.117 19.216 -0.099 RESID 87 (A): H 8.312 8.312 8.357 -0.045 RESID 88 (T): N 112.987 112.987 115.541 -2.554 RESID 88 (T): HA 4.221 4.221 4.369 -0.148 RESID 88 (T): C 174.488 174.488 175.316 -0.828 RESID 88 (T): CA 62.115 62.115 65.250 -3.135 RESID 88 (T): CB 69.626 69.626 69.706 -0.080 RESID 88 (T): H 7.997 7.997 7.790 0.207 RESID 89 (L): N 124.655 124.655 118.847 5.808 RESID 89 (L): HA 4.356 4.356 4.539 -0.183 RESID 89 (L): C 177.367 177.367 176.188 1.179 RESID 89 (L): CA 55.263 55.263 55.344 -0.081 RESID 89 (L): CB 42.492 42.492 44.291 -1.799 RESID 89 (L): H 8.119 8.119 7.977 0.142 RESID 90 (T): N 115.527 115.527 110.753 4.774 RESID 90 (T): HA 4.261 4.261 4.201 0.060 RESID 90 (T): CA 61.707 61.707 63.901 -2.194 RESID 90 (T): CB 69.825 69.825 66.843 2.982 RESID 90 (T): H 8.086 8.086 8.053 0.033 RESID 91 (K): N 123.923 123.923 119.199 4.724 RESID 91 (K): HA 4.293 4.293 4.457 -0.164 RESID 91 (K): C 175.949 175.949 176.567 -0.618 RESID 91 (K): CA 56.164 56.164 56.105 0.059 RESID 91 (K): CB 33.259 33.259 33.920 -0.661 RESID 91 (K): H 8.272 8.272 7.771 0.501 RESID 92 (D): N 122.237 122.237 116.933 5.304 RESID 92 (D): HA 4.510 4.510 4.252 0.258 RESID 92 (D): C 174.733 174.733 175.436 -0.703 RESID 92 (D): CA 54.535 54.535 55.134 -0.599 RESID 92 (D): CB 41.111 41.111 40.318 0.793 RESID 92 (D): H 8.340 8.340 8.361 -0.021 N HA C CA CB H RESID 3 (T): -5.356 -0.059 0.386 -0.164 ----- -0.435 RESID 4 (K): -2.977 -0.410 -0.552 1.091 0.885 0.155 RESID 5 (E): -0.361 0.006 0.780 1.538 -1.223 1.014 RESID 6 (Q): 4.010 -0.183 0.160 0.593 0.634 0.216 RESID 7 (V): -1.187 -0.466 -0.030 0.559 0.598 0.138 RESID 8 (E): -2.676 -0.328 -4.499 -0.182 0.930 0.172 RESID 9 (A): 4.474 0.130 -1.650 1.367 ----- 0.704 RESID 10 (S): 1.836 0.117 -1.430 0.850 ----- 0.634 RESID 11 (L): -1.742 -0.467 0.276 1.490 1.732 -0.369 RESID 12 (T): 2.139 -0.509 0.433 0.733 0.594 0.696 RESID 13 (S): -1.542 -0.242 0.556 -0.336 -0.158 0.473 RESID 14 (K): -4.879 0.080 -0.798 -1.019 0.927 -0.216 RESID 15 (L): -3.074 0.043 ----- 0.651 -1.713 -0.356 RESID 16 (K): -0.499 -0.143 ----- -0.337 ----- -0.046 RESID 17 (P): ----- ----- 1.628 -0.303 2.935 ----- RESID 18 (I): -4.490 0.242 -1.669 -1.074 0.908 -0.095 RESID 19 (H): -0.344 -0.241 -1.275 0.691 1.261 -0.971 RESID 20 (L): 1.088 -0.161 -1.973 -0.847 0.955 -0.342 RESID 21 (E): -1.220 -0.107 -0.924 0.236 2.033 0.407 RESID 22 (V): 7.266 -0.436 -0.507 1.420 -0.184 0.401 RESID 23 (I): 0.629 -0.043 0.256 0.480 3.268 0.928 RESID 24 (D): -1.812 0.013 0.627 -1.368 0.037 0.178 RESID 25 (I): -3.831 0.361 -0.669 -0.506 -1.451 -0.106 RESID 26 (S): 4.715 -0.148 0.661 -0.397 -0.561 1.111 RESID 27 (G): 2.287 ----- 2.092 0.854 ----- 0.523 RESID 28 (G): -0.807 ----- 2.928 -0.076 ----- -0.440 RESID 29 (C): -1.530 -0.161 ----- -0.204 -0.460 -0.458 RESID 30 (G): 4.192 ----- -0.100 1.581 ----- 1.013 RESID 31 (S): -3.565 0.738 0.444 -1.403 1.591 0.536 RESID 32 (S): -6.643 0.549 3.705 -0.498 -2.192 -0.970 RESID 33 (F): -4.982 0.413 -0.878 0.289 1.675 -1.152 RESID 34 (E): -0.490 0.630 0.515 -0.791 2.977 0.863 RESID 35 (V): -8.241 0.422 0.496 -0.274 0.672 -0.283 RESID 36 (E): -4.924 0.202 -0.661 0.048 1.698 0.348 RESID 37 (V): -5.680 -0.754 -2.223 -0.274 0.240 -0.316 RESID 38 (V): 0.906 -0.115 1.264 -1.365 0.891 -0.467 RESID 39 (S): -1.966 0.139 0.997 0.320 -1.164 0.571 RESID 40 (E): 8.044 0.122 0.917 0.001 0.443 0.918 RESID 41 (Q): 0.032 -0.205 0.892 0.387 -0.067 0.416 RESID 42 (F): -2.378 -0.221 -0.027 -0.083 -1.287 -0.963 RESID 43 (E): -0.829 -0.371 ----- 2.613 0.776 0.012 RESID 44 (G): -2.042 ----- -0.732 -0.649 ----- 0.214 RESID 45 (K): -1.380 0.229 1.673 -1.695 0.012 0.488 RESID 46 (R): 4.327 -0.139 ----- 1.028 ----- 0.654 RESID 47 (L): 0.090 0.041 -0.190 2.134 ----- -0.607 RESID 48 (L): -2.336 -0.404 0.885 0.248 ----- 0.574 RESID 49 (E): -0.626 0.089 -1.642 -0.773 ----- -1.002 RESID 50 (R): 0.047 -0.548 ----- -0.506 -1.056 -0.281 RESID 51 (H): -1.112 -0.414 -1.532 ----- ----- 0.080 RESID 52 (R): 1.332 0.024 1.316 1.088 -0.667 -0.579 RESID 53 (M): 0.539 -0.471 1.206 2.205 1.802 0.310 RESID 54 (V): 0.016 -0.396 -1.519 0.747 -0.562 -0.581 RESID 55 (N): -1.142 -0.593 1.432 1.700 0.466 -0.442 RESID 56 (A): -1.739 -0.038 2.189 -0.101 0.096 0.304 RESID 57 (A): 2.671 -0.351 -0.633 0.728 -0.659 0.131 RESID 58 (L): -1.598 0.423 -0.941 -2.776 0.012 -0.642 RESID 59 (E): -1.374 -0.257 ----- 0.741 0.635 -1.302 RESID 60 (E): -1.677 -0.038 0.433 -0.418 0.209 0.063 RESID 61 (E): 2.333 -0.216 0.585 1.879 -0.726 0.963 RESID 62 (M): -2.045 0.114 ----- -2.440 -2.282 0.268 RESID 63 (K): 2.185 -0.127 -0.182 0.770 0.286 -0.048 RESID 64 (E): -4.449 0.100 -0.796 -0.613 1.518 -0.051 RESID 65 (I): 5.553 -0.408 ----- 2.387 -0.154 -0.180 RESID 66 (H): 5.839 -0.177 ----- 1.958 -2.004 1.088 RESID 67 (A): -0.851 0.130 -1.098 -0.233 1.008 -0.429 RESID 68 (L): -0.756 -0.116 -0.510 -1.696 -0.781 -0.053 RESID 69 (S): -0.188 0.069 0.089 -2.408 -0.611 -0.430 RESID 70 (I): 0.422 -0.203 -0.536 0.892 -1.197 0.069 RESID 71 (K): 1.946 -0.116 0.041 0.126 0.834 0.022 RESID 72 (K): -5.605 0.009 0.139 -0.039 2.158 -0.284 RESID 73 (A): 0.205 0.874 0.252 0.943 -1.742 0.179 RESID 74 (Q): -0.309 0.055 1.562 0.756 1.922 0.335 RESID 75 (T): 0.667 0.054 ----- 1.167 ----- 0.343 RESID 76 (P): ----- ----- 0.068 0.300 0.234 ----- RESID 77 (Q): -2.395 0.010 -0.174 -0.382 0.588 -0.010 RESID 78 (Q): -0.570 -0.290 -1.058 -0.118 1.926 -0.064 RESID 79 (W): 0.824 -0.043 -0.986 -0.517 1.096 -0.192 RESID 80 (K): 3.122 -0.600 ----- 0.053 ----- 0.104 RESID 82 (P): ----- ----- -0.573 -0.458 0.115 ----- RESID 83 (S): -2.567 -0.179 0.444 -0.103 1.096 -0.288 RESID 84 (Q): 2.422 -0.091 -0.418 -1.706 -0.139 -0.018 RESID 85 (D): 1.792 -0.088 -1.453 -0.320 0.609 -0.388 RESID 86 (S): 0.855 0.158 -0.765 -2.392 0.513 -0.545 RESID 87 (A): 5.385 -0.524 1.139 1.342 -0.099 -0.045 RESID 88 (T): -2.554 -0.148 -0.828 -3.135 -0.080 0.207 RESID 89 (L): 5.808 -0.183 1.179 -0.081 -1.799 0.142 RESID 90 (T): 4.774 0.060 ----- -2.194 2.982 0.033 RESID 91 (K): 4.724 -0.164 -0.618 0.059 -0.661 0.501 RESID 92 (D): 5.304 0.258 -0.703 -0.599 0.793 -0.021 DATA CS_STAT_INFO N RMS: 3.253 ppm Count: 87 Average Difference: 0.139 +/- 3.268 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 90 Average Difference: 0.067 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.235 ppm Count: 77 Average Difference: 0.028 +/- 1.243 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 89 Average Difference: -0.031 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 75 Average Difference: -0.295 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 87 Average Difference: -0.039 +/- 0.529 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 125.813 -5.351 RESID 2 (V): HA 4.508 4.508 4.370 0.138 RESID 2 (V): C 174.797 174.797 175.364 -0.567 RESID 2 (V): CA 61.285 61.285 61.803 -0.518 RESID 2 (V): CB 33.821 33.821 33.662 0.159 RESID 2 (V): H 8.729 8.729 8.717 0.012 RESID 3 (T): N 113.531 113.531 114.170 -0.639 RESID 3 (T): HA 4.794 4.794 4.579 0.215 RESID 3 (T): C 175.419 175.419 174.503 0.916 RESID 3 (T): CA 59.466 59.466 61.019 -1.553 RESID 3 (T): H 7.740 7.740 8.171 -0.431 RESID 4 (K): N 121.981 121.981 122.525 -0.544 RESID 4 (K): HA 3.437 3.437 3.802 -0.365 RESID 4 (K): C 177.186 177.186 177.550 -0.364 RESID 4 (K): CA 59.716 59.716 58.622 1.094 RESID 4 (K): CB 33.210 33.210 32.386 0.824 RESID 4 (K): H 9.168 9.168 8.978 0.190 RESID 5 (E): N 117.723 117.723 117.076 0.647 RESID 5 (E): HA 4.052 4.052 4.174 -0.122 RESID 5 (E): C 179.351 179.351 178.502 0.849 RESID 5 (E): CA 60.508 60.508 58.772 1.736 RESID 5 (E): CB 28.394 28.394 28.887 -0.493 RESID 5 (E): H 8.835 8.835 8.685 0.150 RESID 6 (Q): N 122.133 122.133 118.781 3.352 RESID 6 (Q): HA 4.009 4.009 4.201 -0.192 RESID 6 (Q): C 178.109 178.109 177.958 0.151 RESID 6 (Q): CA 58.878 58.878 58.286 0.592 RESID 6 (Q): CB 28.873 28.873 27.968 0.905 RESID 6 (Q): H 7.867 7.867 7.696 0.171 RESID 7 (V): N 120.130 120.130 120.832 -0.702 RESID 7 (V): HA 3.137 3.137 3.490 -0.353 RESID 7 (V): C 177.807 177.807 178.014 -0.207 RESID 7 (V): CA 66.513 66.513 66.359 0.154 RESID 7 (V): CB 31.241 31.241 31.113 0.127 RESID 7 (V): H 7.447 7.447 7.285 0.162 RESID 8 (E): N 117.342 117.342 119.806 -2.464 RESID 8 (E): HA 3.570 3.570 3.960 -0.390 RESID 8 (E): C 174.166 174.166 178.628 -4.462 RESID 8 (E): CA 59.699 59.699 59.334 0.365 RESID 8 (E): CB 29.844 29.844 28.844 1.000 RESID 8 (E): H 8.529 8.529 7.938 0.591 RESID 9 (A): N 124.344 124.344 121.302 3.042 RESID 9 (A): HA 4.420 4.420 4.096 0.324 RESID 9 (A): C 177.996 177.996 179.131 -1.135 RESID 9 (A): CA 55.523 55.523 54.836 0.687 RESID 9 (A): H 8.301 8.301 7.625 0.676 RESID 10 (S): N 117.198 117.198 115.237 1.961 RESID 10 (S): HA 4.374 4.374 4.182 0.192 RESID 10 (S): C 175.219 175.219 176.565 -1.346 RESID 10 (S): CA 62.207 62.207 61.648 0.560 RESID 10 (S): H 8.303 8.303 7.825 0.478 RESID 11 (L): N 118.287 118.287 121.430 -3.143 RESID 11 (L): HA 3.814 3.814 4.075 -0.261 RESID 11 (L): C 179.247 179.247 178.814 0.433 RESID 11 (L): CA 58.209 58.209 57.811 0.398 RESID 11 (L): CB 42.528 42.528 41.751 0.777 RESID 11 (L): H 7.973 7.973 8.213 -0.240 RESID 12 (T): N 116.416 116.416 114.990 1.426 RESID 12 (T): HA 3.530 3.530 3.918 -0.388 RESID 12 (T): C 176.464 176.464 175.901 0.563 RESID 12 (T): CA 67.016 67.016 66.544 0.472 RESID 12 (T): CB 68.586 68.586 68.577 0.009 RESID 12 (T): H 8.440 8.440 8.231 0.209 RESID 13 (S): N 115.144 115.144 117.155 -2.011 RESID 13 (S): HA 4.105 4.105 4.376 -0.271 RESID 13 (S): C 176.285 176.285 175.531 0.754 RESID 13 (S): CA 61.032 61.032 61.109 -0.077 RESID 13 (S): CB 63.045 63.045 63.489 -0.444 RESID 13 (S): H 8.022 8.022 7.632 0.390 RESID 14 (K): N 116.028 116.028 119.527 -3.499 RESID 14 (K): HA 4.310 4.310 4.151 0.159 RESID 14 (K): C 178.041 178.041 177.527 0.514 RESID 14 (K): CA 57.842 57.842 58.901 -1.059 RESID 14 (K): CB 33.857 33.857 32.848 1.009 RESID 14 (K): H 7.466 7.466 7.756 -0.290 RESID 15 (L): N 114.405 114.405 117.159 -2.754 RESID 15 (L): HA 4.419 4.419 4.288 0.131 RESID 15 (L): CA 53.924 53.924 54.269 -0.345 RESID 15 (L): CB 42.360 42.360 43.029 -0.669 RESID 15 (L): H 7.842 7.842 8.023 -0.181 RESID 16 (K): N 116.513 116.513 116.246 0.267 RESID 16 (K): HA 4.120 4.120 4.238 -0.118 RESID 16 (K): CA 56.297 56.297 56.388 -0.091 RESID 16 (K): H 7.421 7.421 7.432 -0.011 RESID 17 (P): C 177.159 177.159 175.481 1.678 RESID 17 (P): CA 62.895 62.895 63.477 -0.582 RESID 17 (P): CB 33.307 33.307 30.398 2.909 RESID 18 (I): N 116.671 116.671 120.571 -3.900 RESID 18 (I): HA 4.294 4.294 4.101 0.193 RESID 18 (I): C 175.085 175.085 176.539 -1.454 RESID 18 (I): CA 61.027 61.027 62.162 -1.135 RESID 18 (I): CB 39.016 39.016 38.298 0.718 RESID 18 (I): H 7.917 7.917 8.074 -0.157 RESID 19 (H): N 117.574 117.574 118.353 -0.779 RESID 19 (H): HA 4.442 4.442 4.684 -0.242 RESID 19 (H): C 171.727 171.727 172.936 -1.209 RESID 19 (H): CA 56.374 56.374 55.499 0.875 RESID 19 (H): CB 32.559 32.559 31.142 1.417 RESID 19 (H): H 6.968 6.968 7.772 -0.804 RESID 20 (L): N 128.803 128.803 128.228 0.575 RESID 20 (L): HA 4.806 4.806 5.005 -0.199 RESID 20 (L): C 173.636 173.636 175.322 -1.686 RESID 20 (L): CA 53.424 53.424 54.276 -0.853 RESID 20 (L): CB 45.564 45.564 44.341 1.223 RESID 20 (L): H 7.928 7.928 8.280 -0.352 RESID 21 (E): N 125.639 125.639 127.558 -1.919 RESID 21 (E): HA 4.510 4.510 4.648 -0.138 RESID 21 (E): C 174.143 174.143 174.987 -0.844 RESID 21 (E): CA 55.709 55.709 55.186 0.523 RESID 21 (E): CB 33.593 33.593 30.910 2.683 RESID 21 (E): H 8.703 8.703 8.393 0.310 RESID 22 (V): N 126.675 126.675 123.882 2.793 RESID 22 (V): HA 4.617 4.617 5.036 -0.419 RESID 22 (V): C 173.843 173.843 175.678 -1.835 RESID 22 (V): CA 61.359 61.359 60.941 0.419 RESID 22 (V): CB 33.671 33.671 33.383 0.288 RESID 22 (V): H 8.936 8.936 8.488 0.448 RESID 23 (I): N 126.078 126.078 126.832 -0.754 RESID 23 (I): HA 4.473 4.473 4.355 0.118 RESID 23 (I): C 175.007 175.007 174.804 0.203 RESID 23 (I): CA 59.446 59.446 58.779 0.666 RESID 23 (I): CB 41.237 41.237 37.809 3.428 RESID 23 (I): H 9.099 9.099 8.854 0.245 RESID 24 (D): N 127.026 127.026 128.723 -1.697 RESID 24 (D): HA 4.610 4.610 4.612 -0.002 RESID 24 (D): C 176.888 176.888 175.822 1.066 RESID 24 (D): CA 53.864 53.864 55.422 -1.558 RESID 24 (D): CB 41.032 41.032 40.964 0.068 RESID 24 (D): H 9.152 9.152 8.912 0.240 RESID 25 (I): N 123.148 123.148 124.753 -1.605 RESID 25 (I): HA 4.592 4.592 4.176 0.416 RESID 25 (I): C 175.765 175.765 175.841 -0.076 RESID 25 (I): CA 61.112 61.112 61.395 -0.283 RESID 25 (I): CB 36.913 36.913 38.821 -1.908 RESID 25 (I): H 7.915 7.915 7.634 0.281 RESID 26 (S): N 119.373 119.373 114.797 4.576 RESID 26 (S): HA 4.520 4.520 4.029 0.491 RESID 26 (S): C 175.488 175.488 174.262 1.226 RESID 26 (S): CA 58.030 58.030 59.565 -1.535 RESID 26 (S): CB 64.605 64.605 62.138 2.467 RESID 26 (S): H 9.175 9.175 7.829 1.346 RESID 27 (G): N 111.902 111.902 109.170 2.732 RESID 27 (G): C 175.418 175.418 174.285 1.133 RESID 27 (G): CA 46.435 46.435 44.899 1.536 RESID 27 (G): H 8.417 8.417 8.473 -0.057 RESID 28 (G): N 106.936 106.936 109.361 -2.425 RESID 28 (G): C 177.627 177.627 174.740 2.887 RESID 28 (G): CA 45.628 45.628 46.233 -0.605 RESID 28 (G): H 7.864 7.864 7.993 -0.129 RESID 29 (C): N 116.829 116.829 118.251 -1.422 RESID 29 (C): HA 4.363 4.363 4.448 -0.085 RESID 29 (C): CA 59.440 59.440 59.766 -0.326 RESID 29 (C): CB 27.858 27.858 28.072 -0.214 RESID 29 (C): H 7.380 7.380 7.701 -0.321 RESID 30 (G): N 111.626 111.626 107.997 3.629 RESID 30 (G): C 173.383 173.383 173.788 -0.405 RESID 30 (G): CA 46.086 46.086 44.380 1.706 RESID 30 (G): H 8.965 8.965 8.426 0.539 RESID 31 (S): N 111.735 111.735 116.807 -5.072 RESID 31 (S): HA 4.639 4.639 4.571 0.068 RESID 31 (S): C 174.246 174.246 173.490 0.756 RESID 31 (S): CA 58.203 58.203 57.751 0.452 RESID 31 (S): CB 64.459 64.459 64.495 -0.036 RESID 31 (S): H 8.220 8.220 7.809 0.411 RESID 32 (S): N 116.259 116.259 118.525 -2.266 RESID 32 (S): HA 5.346 5.346 4.916 0.430 RESID 32 (S): C 176.363 176.363 172.472 3.891 RESID 32 (S): CA 57.400 57.400 57.808 -0.408 RESID 32 (S): CB 62.866 62.866 65.900 -3.034 RESID 32 (S): H 7.253 7.253 7.956 -0.703 RESID 33 (F): N 118.533 118.533 121.537 -3.004 RESID 33 (F): HA 5.656 5.656 4.890 0.766 RESID 33 (F): C 174.163 174.163 174.574 -0.411 RESID 33 (F): CA 56.382 56.382 56.949 -0.567 RESID 33 (F): CB 44.450 44.450 43.589 0.861 RESID 33 (F): H 7.995 7.995 9.010 -1.015 RESID 34 (E): N 122.301 122.301 122.948 -0.647 RESID 34 (E): HA 5.560 5.560 5.076 0.484 RESID 34 (E): C 175.902 175.902 174.944 0.958 RESID 34 (E): CA 54.376 54.376 55.019 -0.643 RESID 34 (E): CB 33.543 33.543 31.464 2.079 RESID 34 (E): H 9.436 9.436 8.633 0.803 RESID 35 (V): N 118.350 118.350 124.944 -6.594 RESID 35 (V): HA 5.369 5.369 5.044 0.325 RESID 35 (V): C 174.616 174.616 173.679 0.937 RESID 35 (V): CA 59.364 59.364 58.938 0.426 RESID 35 (V): CB 36.178 36.178 35.279 0.899 RESID 35 (V): H 8.784 8.784 9.051 -0.267 RESID 36 (E): N 123.537 123.537 128.243 -4.706 RESID 36 (E): HA 4.969 4.969 4.922 0.047 RESID 36 (E): C 174.745 174.745 175.111 -0.366 RESID 36 (E): CA 55.191 55.191 54.832 0.359 RESID 36 (E): CB 33.086 33.086 32.067 1.019 RESID 36 (E): H 8.859 8.859 8.735 0.124 RESID 37 (V): N 120.272 120.272 127.272 -7.000 RESID 37 (V): HA 4.612 4.612 5.190 -0.578 RESID 37 (V): C 172.679 172.679 174.607 -1.928 RESID 37 (V): CA 60.290 60.290 59.970 0.320 RESID 37 (V): CB 35.021 35.021 34.508 0.513 RESID 37 (V): H 8.497 8.497 9.297 -0.800 RESID 38 (V): N 127.971 127.971 127.384 0.587 RESID 38 (V): HA 5.257 5.257 5.367 -0.110 RESID 38 (V): C 175.842 175.842 175.065 0.777 RESID 38 (V): CA 59.474 59.474 60.403 -0.929 RESID 38 (V): CB 33.115 33.115 31.963 1.152 RESID 38 (V): H 8.169 8.169 8.687 -0.518 RESID 39 (S): N 117.426 117.426 120.535 -3.109 RESID 39 (S): HA 4.821 4.821 4.856 -0.035 RESID 39 (S): C 175.323 175.323 174.714 0.609 RESID 39 (S): CA 55.888 55.888 56.435 -0.547 RESID 39 (S): CB 64.183 64.183 66.664 -2.481 RESID 39 (S): H 8.304 8.304 7.913 0.391 RESID 40 (E): N 131.571 131.571 121.239 10.332 RESID 40 (E): HA 4.119 4.119 4.061 0.058 RESID 40 (E): C 177.887 177.887 177.194 0.693 RESID 40 (E): CA 58.681 58.681 58.586 0.095 RESID 40 (E): CB 29.630 29.630 29.024 0.606 RESID 40 (E): H 9.911 9.911 9.052 0.860 RESID 41 (Q): N 117.534 117.534 117.586 -0.052 RESID 41 (Q): HA 3.984 3.984 4.177 -0.193 RESID 41 (Q): C 176.391 176.391 175.433 0.958 RESID 41 (Q): CA 57.443 57.443 57.057 0.386 RESID 41 (Q): CB 27.903 27.903 28.035 -0.132 RESID 41 (Q): H 8.219 8.219 7.965 0.254 RESID 42 (F): N 113.224 113.224 115.578 -2.354 RESID 42 (F): HA 4.526 4.526 4.724 -0.198 RESID 42 (F): C 175.064 175.064 174.616 0.448 RESID 42 (F): CA 54.139 54.139 54.324 -0.185 RESID 42 (F): CB 37.636 37.636 38.872 -1.236 RESID 42 (F): H 6.894 6.894 7.571 -0.677 RESID 43 (E): N 121.136 121.136 122.466 -1.330 RESID 43 (E): HA 3.967 3.967 4.449 -0.482 RESID 43 (E): CA 58.361 58.361 56.090 2.271 RESID 43 (E): CB 29.234 29.234 28.454 0.779 RESID 43 (E): H 7.469 7.469 7.399 0.070 RESID 44 (G): N 114.819 114.819 117.584 -2.765 RESID 44 (G): C 174.101 174.101 174.359 -0.258 RESID 44 (G): CA 45.625 45.625 46.092 -0.467 RESID 44 (G): H 9.014 9.014 9.134 -0.120 RESID 45 (K): N 118.678 118.678 120.087 -1.409 RESID 45 (K): HA 4.689 4.689 4.523 0.166 RESID 45 (K): C 177.858 177.858 176.715 1.143 RESID 45 (K): CA 53.561 53.561 54.355 -0.794 RESID 45 (K): CB 33.441 33.441 33.346 0.095 RESID 45 (K): H 7.932 7.932 7.373 0.559 RESID 46 (R): N 125.430 125.430 123.035 2.395 RESID 46 (R): HA 4.293 4.293 4.458 -0.165 RESID 46 (R): CA 55.779 55.779 53.964 1.815 RESID 46 (R): H 9.288 9.288 8.874 0.414 RESID 47 (L): N 124.205 124.205 125.695 -1.490 RESID 47 (L): HA 3.702 3.702 3.748 -0.046 RESID 47 (L): C 178.476 178.476 178.981 -0.505 RESID 47 (L): CA 60.689 60.689 58.853 1.836 RESID 47 (L): H 8.320 8.320 8.911 -0.591 RESID 48 (L): N 115.874 115.874 119.331 -3.457 RESID 48 (L): HA 3.772 3.772 3.999 -0.227 RESID 48 (L): C 179.985 179.985 178.569 1.416 RESID 48 (L): CA 58.623 58.623 58.303 0.320 RESID 48 (L): H 8.587 8.587 8.173 0.414 RESID 49 (E): N 118.216 118.216 118.088 0.128 RESID 49 (E): HA 4.108 4.108 3.944 0.164 RESID 49 (E): C 177.944 177.944 178.990 -1.046 RESID 49 (E): CA 58.418 58.418 59.091 -0.673 RESID 49 (E): H 6.964 6.964 8.092 -1.128 RESID 50 (R): N 119.674 119.674 121.021 -1.347 RESID 50 (R): HA 3.917 3.917 4.123 -0.206 RESID 50 (R): CA 59.074 59.074 59.599 -0.525 RESID 50 (R): CB 29.011 29.011 30.004 -0.993 RESID 50 (R): H 7.991 7.991 8.362 -0.371 RESID 51 (H): N 117.056 117.056 117.293 -0.237 RESID 51 (H): HA 3.996 3.996 4.443 -0.447 RESID 51 (H): C 176.638 176.638 177.793 -1.155 RESID 51 (H): H 8.294 8.294 8.200 0.094 RESID 52 (R): N 120.626 120.626 120.225 0.401 RESID 52 (R): HA 4.218 4.218 4.127 0.091 RESID 52 (R): C 179.014 179.014 177.642 1.372 RESID 52 (R): CA 59.992 59.992 58.779 1.213 RESID 52 (R): CB 29.559 29.559 30.300 -0.741 RESID 52 (R): H 8.001 8.001 8.126 -0.125 RESID 53 (M): N 119.087 119.087 117.621 1.466 RESID 53 (M): HA 4.006 4.006 4.465 -0.459 RESID 53 (M): C 179.286 179.286 177.636 1.650 RESID 53 (M): CA 59.404 59.404 57.358 2.046 RESID 53 (M): CB 34.976 34.976 32.999 1.977 RESID 53 (M): H 8.162 8.162 7.824 0.338 RESID 54 (V): N 120.886 120.886 119.792 1.094 RESID 54 (V): HA 3.425 3.425 3.671 -0.246 RESID 54 (V): C 176.296 176.296 177.560 -1.264 RESID 54 (V): CA 66.833 66.833 66.150 0.683 RESID 54 (V): CB 31.444 31.444 32.267 -0.823 RESID 54 (V): H 7.790 7.790 7.790 -0.000 RESID 55 (N): N 116.881 116.881 118.436 -1.555 RESID 55 (N): HA 4.013 4.013 4.593 -0.580 RESID 55 (N): C 178.422 178.422 176.724 1.698 RESID 55 (N): CA 57.129 57.129 55.208 1.921 RESID 55 (N): CB 38.867 38.867 38.522 0.345 RESID 55 (N): H 8.032 8.032 8.246 -0.214 RESID 56 (A): N 121.164 121.164 121.946 -0.782 RESID 56 (A): HA 4.083 4.083 4.137 -0.054 RESID 56 (A): C 180.700 180.700 178.458 2.242 RESID 56 (A): CA 54.600 54.600 54.504 0.096 RESID 56 (A): CB 18.262 18.262 18.377 -0.115 RESID 56 (A): H 8.578 8.578 7.724 0.854 RESID 57 (A): N 121.156 121.156 118.393 2.763 RESID 57 (A): HA 4.032 4.032 4.271 -0.239 RESID 57 (A): C 177.240 177.240 177.607 -0.367 RESID 57 (A): CA 54.087 54.087 53.516 0.571 RESID 57 (A): CB 18.462 18.462 19.328 -0.867 RESID 57 (A): H 7.609 7.609 7.449 0.160 RESID 58 (L): N 116.065 116.065 116.536 -0.471 RESID 58 (L): HA 4.895 4.895 4.464 0.431 RESID 58 (L): C 176.446 176.446 177.453 -1.007 RESID 58 (L): CA 52.521 52.521 54.952 -2.431 RESID 58 (L): CB 42.753 42.753 42.498 0.255 RESID 58 (L): H 6.995 6.995 7.523 -0.528 RESID 59 (E): N 120.288 120.288 121.804 -1.516 RESID 59 (E): HA 3.774 3.774 3.974 -0.200 RESID 59 (E): CA 60.736 60.736 60.217 0.520 RESID 59 (E): CB 30.007 30.007 29.465 0.542 RESID 59 (E): H 7.034 7.034 8.069 -1.035 RESID 60 (E): N 116.322 116.322 117.522 -1.200 RESID 60 (E): HA 4.030 4.030 4.053 -0.023 RESID 60 (E): C 179.270 179.270 178.737 0.533 RESID 60 (E): CA 58.693 58.693 59.306 -0.613 RESID 60 (E): CB 29.316 29.316 28.681 0.635 RESID 60 (E): H 8.622 8.622 8.651 -0.029 RESID 61 (E): N 121.506 121.506 119.653 1.853 RESID 61 (E): HA 3.890 3.890 4.099 -0.209 RESID 61 (E): C 179.010 179.010 178.210 0.800 RESID 61 (E): CA 60.962 60.962 58.939 2.023 RESID 61 (E): CB 28.475 28.475 29.111 -0.636 RESID 61 (E): H 8.946 8.946 8.104 0.842 RESID 62 (M): N 116.213 116.213 117.373 -1.160 RESID 62 (M): HA 4.312 4.312 4.274 0.038 RESID 62 (M): CA 56.302 56.302 57.956 -1.654 RESID 62 (M): CB 30.553 30.553 32.871 -2.318 RESID 62 (M): H 8.693 8.693 8.044 0.649 RESID 63 (K): N 116.969 116.969 116.051 0.918 RESID 63 (K): HA 4.085 4.085 4.218 -0.133 RESID 63 (K): C 177.541 177.541 177.485 0.056 RESID 63 (K): CA 58.728 58.728 57.526 1.202 RESID 63 (K): CB 32.525 32.525 32.482 0.043 RESID 63 (K): H 7.470 7.470 7.509 -0.039 RESID 64 (E): N 115.556 115.556 119.125 -3.569 RESID 64 (E): HA 4.465 4.465 4.297 0.168 RESID 64 (E): C 175.679 175.679 176.793 -1.114 RESID 64 (E): CA 55.603 55.603 57.111 -1.508 RESID 64 (E): CB 32.270 32.270 30.780 1.490 RESID 64 (E): H 7.773 7.773 7.662 0.111 RESID 65 (I): N 120.461 120.461 114.425 6.036 RESID 65 (I): HA 4.079 4.079 4.526 -0.447 RESID 65 (I): CA 61.708 61.708 58.852 2.856 RESID 65 (I): CB 40.082 40.082 39.950 0.132 RESID 65 (I): H 7.502 7.502 7.348 0.154 RESID 66 (H): N 125.683 125.683 119.429 6.254 RESID 66 (H): HA 4.545 4.545 4.535 0.010 RESID 66 (H): CA 57.683 57.683 56.602 1.081 RESID 66 (H): CB 30.277 30.277 30.729 -0.452 RESID 66 (H): H 9.196 9.196 8.637 0.559 RESID 67 (A): N 120.229 120.229 120.347 -0.118 RESID 67 (A): HA 4.424 4.424 4.359 0.065 RESID 67 (A): C 173.834 173.834 175.307 -1.473 RESID 67 (A): CA 52.149 52.149 51.756 0.393 RESID 67 (A): CB 21.441 21.441 20.536 0.905 RESID 67 (A): H 7.493 7.493 7.742 -0.249 RESID 68 (L): N 124.546 124.546 124.644 -0.098 RESID 68 (L): HA 4.994 4.994 5.152 -0.158 RESID 68 (L): C 175.157 175.157 176.182 -1.025 RESID 68 (L): CA 53.191 53.191 54.023 -0.832 RESID 68 (L): CB 44.768 44.768 44.613 0.155 RESID 68 (L): H 8.557 8.557 8.670 -0.113 RESID 69 (S): N 122.077 122.077 121.374 0.703 RESID 69 (S): HA 4.677 4.677 4.647 0.030 RESID 69 (S): C 173.548 173.548 173.667 -0.119 RESID 69 (S): CA 55.803 55.803 58.011 -2.208 RESID 69 (S): CB 63.549 63.549 63.560 -0.011 RESID 69 (S): H 8.854 8.854 9.253 -0.399 RESID 70 (I): N 129.143 129.143 129.012 0.131 RESID 70 (I): HA 4.106 4.106 4.527 -0.421 RESID 70 (I): C 175.059 175.059 175.503 -0.444 RESID 70 (I): CA 60.633 60.633 60.465 0.168 RESID 70 (I): CB 36.427 36.427 37.744 -1.317 RESID 70 (I): H 8.922 8.922 8.471 0.451 RESID 71 (K): N 130.019 130.019 126.975 3.044 RESID 71 (K): HA 4.072 4.072 4.085 -0.013 RESID 71 (K): C 177.201 177.201 177.162 0.039 RESID 71 (K): CA 57.938 57.938 58.367 -0.429 RESID 71 (K): CB 33.426 33.426 32.669 0.757 RESID 71 (K): H 8.676 8.676 8.263 0.413 RESID 72 (K): N 113.659 113.659 119.511 -5.852 RESID 72 (K): HA 4.475 4.475 4.537 -0.062 RESID 72 (K): C 174.013 174.013 174.022 -0.009 RESID 72 (K): CA 55.964 55.964 55.648 0.316 RESID 72 (K): CB 37.694 37.694 35.062 2.632 RESID 72 (K): H 7.195 7.195 7.503 -0.308 RESID 73 (A): N 129.019 129.019 129.241 -0.222 RESID 73 (A): HA 5.202 5.202 4.780 0.422 RESID 73 (A): C 175.410 175.410 175.515 -0.105 RESID 73 (A): CA 50.948 50.948 50.197 0.752 RESID 73 (A): CB 17.688 17.688 19.513 -1.825 RESID 73 (A): H 8.847 8.847 8.675 0.172 RESID 74 (Q): N 120.993 120.993 123.608 -2.615 RESID 74 (Q): HA 4.846 4.846 4.813 0.033 RESID 74 (Q): C 175.603 175.603 174.476 1.127 RESID 74 (Q): CA 54.773 54.773 53.754 1.019 RESID 74 (Q): CB 34.955 34.955 34.289 0.666 RESID 74 (Q): H 8.398 8.398 8.625 -0.227 RESID 75 (T): N 111.917 111.917 114.574 -2.657 RESID 75 (T): HA 4.866 4.866 4.908 -0.042 RESID 75 (T): CA 59.600 59.600 58.864 0.736 RESID 75 (T): H 8.920 8.920 8.514 0.406 RESID 76 (P): C 177.659 177.659 177.274 0.385 RESID 76 (P): CA 66.443 66.443 65.299 1.144 RESID 76 (P): CB 31.876 31.876 31.644 0.232 RESID 77 (Q): N 114.329 114.329 115.305 -0.976 RESID 77 (Q): HA 4.066 4.066 4.297 -0.231 RESID 77 (Q): C 177.630 177.630 177.645 -0.015 RESID 77 (Q): CA 58.652 58.652 57.703 0.949 RESID 77 (Q): CB 28.238 28.238 27.825 0.413 RESID 77 (Q): H 8.481 8.481 8.530 -0.049 RESID 78 (Q): N 116.831 116.831 117.708 -0.877 RESID 78 (Q): HA 4.093 4.093 4.351 -0.258 RESID 78 (Q): C 176.403 176.403 177.261 -0.858 RESID 78 (Q): CA 57.293 57.293 57.535 -0.242 RESID 78 (Q): CB 30.974 30.974 29.526 1.448 RESID 78 (Q): H 7.503 7.503 7.995 -0.492 RESID 79 (W): N 120.561 120.561 120.968 -0.407 RESID 79 (W): HA 4.387 4.387 4.487 -0.100 RESID 79 (W): C 175.429 175.429 176.810 -1.381 RESID 79 (W): CA 58.561 58.561 59.353 -0.792 RESID 79 (W): CB 30.914 30.914 29.683 1.231 RESID 79 (W): H 7.668 7.668 8.536 -0.868 RESID 80 (K): N 120.883 120.883 118.405 2.478 RESID 80 (K): HA 4.200 4.200 4.235 -0.035 RESID 80 (K): CA 53.038 53.038 57.993 -4.955 RESID 80 (K): H 7.768 7.768 8.111 -0.343 RESID 82 (P): C 176.919 176.919 176.007 0.912 RESID 82 (P): CA 62.940 62.940 62.988 -0.048 RESID 82 (P): CB 32.026 32.026 32.315 -0.289 RESID 83 (S): N 115.592 115.592 117.681 -2.089 RESID 83 (S): HA 4.315 4.315 4.525 -0.210 RESID 83 (S): C 174.665 174.665 175.168 -0.503 RESID 83 (S): CA 58.162 58.162 57.792 0.370 RESID 83 (S): CB 63.831 63.831 63.516 0.315 RESID 83 (S): H 8.264 8.264 8.231 0.033 RESID 84 (Q): N 122.131 122.131 120.134 1.997 RESID 84 (Q): HA 4.289 4.289 4.460 -0.171 RESID 84 (Q): C 175.598 175.598 176.616 -1.018 RESID 84 (Q): CA 55.851 55.851 57.292 -1.441 RESID 84 (Q): CB 29.619 29.619 28.910 0.709 RESID 84 (Q): H 8.430 8.430 8.096 0.334 RESID 85 (D): N 121.550 121.550 119.125 2.425 RESID 85 (D): HA 4.534 4.534 4.461 0.073 RESID 85 (D): C 176.431 176.431 177.595 -1.164 RESID 85 (D): CA 54.424 54.424 55.841 -1.417 RESID 85 (D): CB 41.270 41.270 40.612 0.658 RESID 85 (D): H 8.307 8.307 8.438 -0.131 RESID 86 (S): N 116.617 116.617 115.207 1.410 RESID 86 (S): HA 4.316 4.316 4.241 0.075 RESID 86 (S): C 174.590 174.590 175.037 -0.447 RESID 86 (S): CA 58.797 58.797 61.478 -2.681 RESID 86 (S): CB 63.667 63.667 63.378 0.289 RESID 86 (S): H 8.231 8.231 8.413 -0.182 RESID 87 (A): N 125.663 125.663 118.756 6.907 RESID 87 (A): HA 4.290 4.290 5.043 -0.753 RESID 87 (A): C 178.018 178.018 177.641 0.377 RESID 87 (A): CA 52.952 52.952 52.105 0.847 RESID 87 (A): CB 19.117 19.117 20.443 -1.326 RESID 87 (A): H 8.312 8.312 8.044 0.268 RESID 88 (T): N 112.987 112.987 115.526 -2.539 RESID 88 (T): HA 4.221 4.221 4.386 -0.165 RESID 88 (T): C 174.488 174.488 174.652 -0.164 RESID 88 (T): CA 62.115 62.115 65.053 -2.938 RESID 88 (T): CB 69.626 69.626 69.307 0.319 RESID 88 (T): H 7.997 7.997 8.031 -0.034 RESID 89 (L): N 124.655 124.655 115.024 9.631 RESID 89 (L): HA 4.356 4.356 4.796 -0.440 RESID 89 (L): C 177.367 177.367 176.528 0.839 RESID 89 (L): CA 55.263 55.263 56.227 -0.964 RESID 89 (L): CB 42.492 42.492 41.762 0.730 RESID 89 (L): H 8.119 8.119 7.408 0.711 RESID 90 (T): N 115.527 115.527 108.771 6.756 RESID 90 (T): HA 4.261 4.261 4.424 -0.163 RESID 90 (T): CA 61.707 61.707 62.227 -0.520 RESID 90 (T): CB 69.825 69.825 69.477 0.348 RESID 90 (T): H 8.086 8.086 8.247 -0.161 RESID 91 (K): N 123.923 123.923 119.770 4.153 RESID 91 (K): HA 4.293 4.293 4.395 -0.102 RESID 91 (K): C 175.949 175.949 175.181 0.768 RESID 91 (K): CA 56.164 56.164 56.428 -0.264 RESID 91 (K): CB 33.259 33.259 33.316 -0.057 RESID 91 (K): H 8.272 8.272 7.664 0.608 RESID 92 (D): N 122.237 122.237 119.871 2.366 RESID 92 (D): HA 4.510 4.510 4.253 0.257 RESID 92 (D): C 174.733 174.733 174.439 0.294 RESID 92 (D): CA 54.535 54.535 57.045 -2.510 RESID 92 (D): CB 41.111 41.111 40.398 0.713 RESID 92 (D): H 8.340 8.340 8.699 -0.359 N HA C CA CB H RESID 3 (T): -0.639 0.215 0.916 -1.553 ----- -0.431 RESID 4 (K): -0.544 -0.365 -0.364 1.094 0.824 0.190 RESID 5 (E): 0.647 -0.122 0.849 1.736 -0.493 0.150 RESID 6 (Q): 3.352 -0.192 0.151 0.592 0.905 0.171 RESID 7 (V): -0.702 -0.353 -0.207 0.154 0.127 0.162 RESID 8 (E): -2.464 -0.390 -4.462 0.365 1.000 0.591 RESID 9 (A): 3.042 0.324 -1.135 0.687 ----- 0.676 RESID 10 (S): 1.961 0.192 -1.346 0.560 ----- 0.478 RESID 11 (L): -3.143 -0.261 0.433 0.398 0.777 -0.240 RESID 12 (T): 1.426 -0.388 0.563 0.472 0.009 0.209 RESID 13 (S): -2.011 -0.271 0.754 -0.077 -0.444 0.390 RESID 14 (K): -3.499 0.159 0.514 -1.059 1.009 -0.290 RESID 15 (L): -2.754 0.131 ----- -0.345 -0.669 -0.181 RESID 16 (K): 0.267 -0.118 ----- -0.091 ----- -0.011 RESID 17 (P): ----- ----- 1.678 -0.582 2.909 ----- RESID 18 (I): -3.900 0.193 -1.454 -1.135 0.718 -0.157 RESID 19 (H): -0.779 -0.242 -1.209 0.875 1.417 -0.804 RESID 20 (L): 0.575 -0.199 -1.686 -0.853 1.223 -0.352 RESID 21 (E): -1.919 -0.138 -0.844 0.523 2.683 0.310 RESID 22 (V): 2.793 -0.419 -1.835 0.419 0.288 0.448 RESID 23 (I): -0.754 0.118 0.203 0.666 3.428 0.245 RESID 24 (D): -1.697 -0.002 1.066 -1.558 0.068 0.240 RESID 25 (I): -1.605 0.416 -0.076 -0.283 -1.908 0.281 RESID 26 (S): 4.576 0.491 1.226 -1.535 2.467 1.346 RESID 27 (G): 2.732 ----- 1.133 1.536 ----- -0.057 RESID 28 (G): -2.425 ----- 2.887 -0.605 ----- -0.129 RESID 29 (C): -1.422 -0.085 ----- -0.326 -0.214 -0.321 RESID 30 (G): 3.629 ----- -0.405 1.706 ----- 0.539 RESID 31 (S): -5.072 0.068 0.756 0.452 -0.036 0.411 RESID 32 (S): -2.266 0.430 3.891 -0.408 -3.034 -0.703 RESID 33 (F): -3.004 0.766 -0.411 -0.567 0.861 -1.015 RESID 34 (E): -0.647 0.484 0.958 -0.643 2.079 0.803 RESID 35 (V): -6.594 0.325 0.937 0.426 0.899 -0.267 RESID 36 (E): -4.706 0.047 -0.366 0.359 1.019 0.124 RESID 37 (V): -7.000 -0.578 -1.928 0.320 0.513 -0.800 RESID 38 (V): 0.587 -0.110 0.777 -0.929 1.152 -0.518 RESID 39 (S): -3.109 -0.035 0.609 -0.547 -2.481 0.391 RESID 40 (E): 10.332 0.058 0.693 0.095 0.606 0.860 RESID 41 (Q): -0.052 -0.193 0.958 0.386 -0.132 0.254 RESID 42 (F): -2.354 -0.198 0.448 -0.185 -1.236 -0.677 RESID 43 (E): -1.330 -0.482 ----- 2.271 0.779 0.070 RESID 44 (G): -2.765 ----- -0.258 -0.467 ----- -0.120 RESID 45 (K): -1.409 0.166 1.143 -0.794 0.095 0.559 RESID 46 (R): 2.395 -0.165 ----- 1.815 ----- 0.414 RESID 47 (L): -1.490 -0.046 -0.505 1.836 ----- -0.591 RESID 48 (L): -3.457 -0.227 1.416 0.320 ----- 0.414 RESID 49 (E): 0.128 0.164 -1.046 -0.673 ----- -1.128 RESID 50 (R): -1.347 -0.206 ----- -0.525 -0.993 -0.371 RESID 51 (H): -0.237 -0.447 -1.155 ----- ----- 0.094 RESID 52 (R): 0.401 0.091 1.372 1.213 -0.741 -0.125 RESID 53 (M): 1.466 -0.459 1.650 2.046 1.977 0.338 RESID 54 (V): 1.094 -0.246 -1.264 0.683 -0.823 -0.000 RESID 55 (N): -1.555 -0.580 1.698 1.921 0.345 -0.214 RESID 56 (A): -0.782 -0.054 2.242 0.096 -0.115 0.854 RESID 57 (A): 2.763 -0.239 -0.367 0.571 -0.867 0.160 RESID 58 (L): -0.471 0.431 -1.007 -2.431 0.255 -0.528 RESID 59 (E): -1.516 -0.200 ----- 0.520 0.542 -1.035 RESID 60 (E): -1.200 -0.023 0.533 -0.613 0.635 -0.029 RESID 61 (E): 1.853 -0.209 0.800 2.023 -0.636 0.842 RESID 62 (M): -1.160 0.038 ----- -1.654 -2.318 0.649 RESID 63 (K): 0.918 -0.133 0.056 1.202 0.043 -0.039 RESID 64 (E): -3.569 0.168 -1.114 -1.508 1.490 0.111 RESID 65 (I): 6.036 -0.447 ----- 2.856 0.132 0.154 RESID 66 (H): 6.254 0.010 ----- 1.081 -0.452 0.559 RESID 67 (A): -0.118 0.065 -1.473 0.393 0.905 -0.249 RESID 68 (L): -0.098 -0.158 -1.025 -0.832 0.155 -0.113 RESID 69 (S): 0.703 0.030 -0.119 -2.208 -0.011 -0.399 RESID 70 (I): 0.131 -0.421 -0.444 0.168 -1.317 0.451 RESID 71 (K): 3.044 -0.013 0.039 -0.429 0.757 0.413 RESID 72 (K): -5.852 -0.062 -0.009 0.316 2.632 -0.308 RESID 73 (A): -0.222 0.422 -0.105 0.752 -1.825 0.172 RESID 74 (Q): -2.615 0.033 1.127 1.019 0.666 -0.227 RESID 75 (T): -2.657 -0.042 ----- 0.736 ----- 0.406 RESID 76 (P): ----- ----- 0.385 1.144 0.232 ----- RESID 77 (Q): -0.976 -0.231 -0.015 0.949 0.413 -0.049 RESID 78 (Q): -0.877 -0.258 -0.858 -0.242 1.448 -0.492 RESID 79 (W): -0.407 -0.100 -1.381 -0.792 1.231 -0.868 RESID 80 (K): 2.478 -0.035 ----- -4.955 ----- -0.343 RESID 82 (P): ----- ----- 0.912 -0.048 -0.289 ----- RESID 83 (S): -2.089 -0.210 -0.503 0.370 0.315 0.033 RESID 84 (Q): 1.997 -0.171 -1.018 -1.441 0.709 0.334 RESID 85 (D): 2.425 0.073 -1.164 -1.417 0.658 -0.131 RESID 86 (S): 1.410 0.075 -0.447 -2.681 0.289 -0.182 RESID 87 (A): 6.907 -0.753 0.377 0.847 -1.326 0.268 RESID 88 (T): -2.539 -0.165 -0.164 -2.938 0.319 -0.034 RESID 89 (L): 9.631 -0.440 0.839 -0.964 0.730 0.711 RESID 90 (T): 6.756 -0.163 ----- -0.520 0.348 -0.161 RESID 91 (K): 4.153 -0.102 0.768 -0.264 -0.057 0.608 RESID 92 (D): 2.366 0.257 0.294 -2.510 0.713 -0.359 DATA CS_STAT_INFO N RMS: 3.216 ppm Count: 87 Average Difference: 0.114 +/- 3.232 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 90 Average Difference: 0.062 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 77 Average Difference: -0.056 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 89 Average Difference: 0.042 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 75 Average Difference: -0.314 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 87 Average Difference: -0.033 +/- 0.475 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 121.597 -1.135 RESID 2 (V): HA 4.508 4.508 4.516 -0.008 RESID 2 (V): C 174.797 174.797 174.608 0.189 RESID 2 (V): CA 61.285 61.285 61.072 0.213 RESID 2 (V): CB 33.821 33.821 35.247 -1.426 RESID 2 (V): H 8.729 8.729 8.452 0.277 RESID 3 (T): N 113.531 113.531 116.855 -3.324 RESID 3 (T): HA 4.794 4.794 4.744 0.050 RESID 3 (T): C 175.419 175.419 174.962 0.457 RESID 3 (T): CA 59.466 59.466 60.506 -1.040 RESID 3 (T): H 7.740 7.740 8.299 -0.559 RESID 4 (K): N 121.981 121.981 120.914 1.067 RESID 4 (K): HA 3.437 3.437 3.434 0.003 RESID 4 (K): C 177.186 177.186 177.807 -0.621 RESID 4 (K): CA 59.716 59.716 58.600 1.116 RESID 4 (K): CB 33.210 33.210 31.878 1.332 RESID 4 (K): H 9.168 9.168 8.770 0.398 RESID 5 (E): N 117.723 117.723 118.765 -1.042 RESID 5 (E): HA 4.052 4.052 4.093 -0.041 RESID 5 (E): C 179.351 179.351 178.745 0.606 RESID 5 (E): CA 60.508 60.508 59.316 1.192 RESID 5 (E): CB 28.394 28.394 28.891 -0.497 RESID 5 (E): H 8.835 8.835 8.676 0.159 RESID 6 (Q): N 122.133 122.133 118.674 3.459 RESID 6 (Q): HA 4.009 4.009 4.138 -0.129 RESID 6 (Q): C 178.109 178.109 178.052 0.057 RESID 6 (Q): CA 58.878 58.878 58.190 0.688 RESID 6 (Q): CB 28.873 28.873 27.835 1.038 RESID 6 (Q): H 7.867 7.867 7.705 0.162 RESID 7 (V): N 120.130 120.130 121.928 -1.798 RESID 7 (V): HA 3.137 3.137 3.520 -0.383 RESID 7 (V): C 177.807 177.807 177.741 0.066 RESID 7 (V): CA 66.513 66.513 67.153 -0.640 RESID 7 (V): CB 31.241 31.241 31.350 -0.109 RESID 7 (V): H 7.447 7.447 7.346 0.101 RESID 8 (E): N 117.342 117.342 119.680 -2.338 RESID 8 (E): HA 3.570 3.570 3.886 -0.316 RESID 8 (E): C 174.166 174.166 178.500 -4.334 RESID 8 (E): CA 59.699 59.699 59.750 -0.051 RESID 8 (E): CB 29.844 29.844 29.438 0.406 RESID 8 (E): H 8.529 8.529 8.294 0.235 RESID 9 (A): N 124.344 124.344 120.681 3.663 RESID 9 (A): HA 4.420 4.420 4.266 0.154 RESID 9 (A): C 177.996 177.996 179.308 -1.312 RESID 9 (A): CA 55.523 55.523 54.605 0.918 RESID 9 (A): H 8.301 8.301 7.632 0.669 RESID 10 (S): N 117.198 117.198 115.992 1.206 RESID 10 (S): HA 4.374 4.374 4.244 0.130 RESID 10 (S): C 175.219 175.219 176.578 -1.359 RESID 10 (S): CA 62.207 62.207 61.404 0.803 RESID 10 (S): H 8.303 8.303 7.699 0.604 RESID 11 (L): N 118.287 118.287 121.209 -2.922 RESID 11 (L): HA 3.814 3.814 4.071 -0.257 RESID 11 (L): C 179.247 179.247 178.923 0.324 RESID 11 (L): CA 58.209 58.209 58.022 0.187 RESID 11 (L): CB 42.528 42.528 41.558 0.970 RESID 11 (L): H 7.973 7.973 8.708 -0.735 RESID 12 (T): N 116.416 116.416 114.521 1.895 RESID 12 (T): HA 3.530 3.530 3.890 -0.360 RESID 12 (T): C 176.464 176.464 175.989 0.475 RESID 12 (T): CA 67.016 67.016 66.726 0.290 RESID 12 (T): CB 68.586 68.586 68.298 0.288 RESID 12 (T): H 8.440 8.440 7.790 0.650 RESID 13 (S): N 115.144 115.144 115.943 -0.799 RESID 13 (S): HA 4.105 4.105 4.433 -0.328 RESID 13 (S): C 176.285 176.285 175.652 0.633 RESID 13 (S): CA 61.032 61.032 60.915 0.117 RESID 13 (S): CB 63.045 63.045 63.495 -0.450 RESID 13 (S): H 8.022 8.022 7.885 0.137 RESID 14 (K): N 116.028 116.028 119.655 -3.627 RESID 14 (K): HA 4.310 4.310 4.280 0.030 RESID 14 (K): C 178.041 178.041 177.265 0.776 RESID 14 (K): CA 57.842 57.842 58.191 -0.349 RESID 14 (K): CB 33.857 33.857 33.560 0.297 RESID 14 (K): H 7.466 7.466 7.680 -0.214 RESID 15 (L): N 114.405 114.405 116.351 -1.946 RESID 15 (L): HA 4.419 4.419 4.530 -0.111 RESID 15 (L): CA 53.924 53.924 54.936 -1.012 RESID 15 (L): CB 42.360 42.360 44.240 -1.880 RESID 15 (L): H 7.842 7.842 7.861 -0.019 RESID 16 (K): N 116.513 116.513 115.883 0.630 RESID 16 (K): HA 4.120 4.120 4.249 -0.129 RESID 16 (K): CA 56.297 56.297 56.016 0.281 RESID 16 (K): H 7.421 7.421 7.365 0.056 RESID 17 (P): C 177.159 177.159 175.674 1.485 RESID 17 (P): CA 62.895 62.895 63.396 -0.501 RESID 17 (P): CB 33.307 33.307 30.594 2.713 RESID 18 (I): N 116.671 116.671 120.949 -4.278 RESID 18 (I): HA 4.294 4.294 4.134 0.160 RESID 18 (I): C 175.085 175.085 176.525 -1.440 RESID 18 (I): CA 61.027 61.027 62.007 -0.980 RESID 18 (I): CB 39.016 39.016 38.229 0.787 RESID 18 (I): H 7.917 7.917 8.161 -0.244 RESID 19 (H): N 117.574 117.574 118.380 -0.806 RESID 19 (H): HA 4.442 4.442 4.628 -0.186 RESID 19 (H): C 171.727 171.727 173.070 -1.343 RESID 19 (H): CA 56.374 56.374 55.322 1.052 RESID 19 (H): CB 32.559 32.559 30.683 1.876 RESID 19 (H): H 6.968 6.968 7.910 -0.942 RESID 20 (L): N 128.803 128.803 126.644 2.159 RESID 20 (L): HA 4.806 4.806 4.964 -0.158 RESID 20 (L): C 173.636 173.636 176.016 -2.380 RESID 20 (L): CA 53.424 53.424 53.276 0.147 RESID 20 (L): CB 45.564 45.564 43.971 1.593 RESID 20 (L): H 7.928 7.928 8.126 -0.198 RESID 21 (E): N 125.639 125.639 123.241 2.398 RESID 21 (E): HA 4.510 4.510 4.523 -0.013 RESID 21 (E): C 174.143 174.143 175.292 -1.149 RESID 21 (E): CA 55.709 55.709 55.065 0.645 RESID 21 (E): CB 33.593 33.593 31.360 2.233 RESID 21 (E): H 8.703 8.703 8.253 0.450 RESID 22 (V): N 126.675 126.675 119.632 7.043 RESID 22 (V): HA 4.617 4.617 4.936 -0.319 RESID 22 (V): C 173.843 173.843 174.987 -1.144 RESID 22 (V): CA 61.359 61.359 59.553 1.806 RESID 22 (V): CB 33.671 33.671 33.877 -0.206 RESID 22 (V): H 8.936 8.936 7.945 0.991 RESID 23 (I): N 126.078 126.078 123.687 2.391 RESID 23 (I): HA 4.473 4.473 4.422 0.051 RESID 23 (I): C 175.007 175.007 174.932 0.075 RESID 23 (I): CA 59.446 59.446 58.901 0.545 RESID 23 (I): CB 41.237 41.237 37.706 3.531 RESID 23 (I): H 9.099 9.099 8.187 0.912 RESID 24 (D): N 127.026 127.026 129.265 -2.239 RESID 24 (D): HA 4.610 4.610 4.910 -0.300 RESID 24 (D): C 176.888 176.888 176.247 0.641 RESID 24 (D): CA 53.864 53.864 55.081 -1.217 RESID 24 (D): CB 41.032 41.032 40.974 0.058 RESID 24 (D): H 9.152 9.152 8.983 0.169 RESID 25 (I): N 123.148 123.148 126.852 -3.704 RESID 25 (I): HA 4.592 4.592 4.263 0.329 RESID 25 (I): C 175.765 175.765 176.655 -0.890 RESID 25 (I): CA 61.112 61.112 61.603 -0.491 RESID 25 (I): CB 36.913 36.913 38.420 -1.507 RESID 25 (I): H 7.915 7.915 8.229 -0.314 RESID 26 (S): N 119.373 119.373 115.182 4.191 RESID 26 (S): HA 4.520 4.520 4.743 -0.223 RESID 26 (S): C 175.488 175.488 174.816 0.672 RESID 26 (S): CA 58.030 58.030 58.415 -0.385 RESID 26 (S): CB 64.605 64.605 64.990 -0.385 RESID 26 (S): H 9.175 9.175 8.509 0.666 RESID 27 (G): N 111.902 111.902 109.419 2.483 RESID 27 (G): C 175.418 175.418 173.355 2.063 RESID 27 (G): CA 46.435 46.435 45.960 0.475 RESID 27 (G): H 8.417 8.417 8.020 0.397 RESID 28 (G): N 106.936 106.936 107.589 -0.653 RESID 28 (G): C 177.627 177.627 175.518 2.109 RESID 28 (G): CA 45.628 45.628 45.979 -0.351 RESID 28 (G): H 7.864 7.864 8.378 -0.514 RESID 29 (C): N 116.829 116.829 119.128 -2.299 RESID 29 (C): HA 4.363 4.363 4.577 -0.214 RESID 29 (C): CA 59.440 59.440 60.305 -0.865 RESID 29 (C): CB 27.858 27.858 26.992 0.866 RESID 29 (C): H 7.380 7.380 7.918 -0.538 RESID 30 (G): N 111.626 111.626 108.448 3.178 RESID 30 (G): C 173.383 173.383 173.800 -0.417 RESID 30 (G): CA 46.086 46.086 44.334 1.752 RESID 30 (G): H 8.965 8.965 8.421 0.544 RESID 31 (S): N 111.735 111.735 116.069 -4.334 RESID 31 (S): HA 4.639 4.639 3.707 0.932 RESID 31 (S): C 174.246 174.246 172.972 1.274 RESID 31 (S): CA 58.203 58.203 58.937 -0.734 RESID 31 (S): CB 64.459 64.459 62.395 2.064 RESID 31 (S): H 8.220 8.220 7.907 0.313 RESID 32 (S): N 116.259 116.259 121.283 -5.024 RESID 32 (S): HA 5.346 5.346 5.151 0.195 RESID 32 (S): C 176.363 176.363 172.891 3.472 RESID 32 (S): CA 57.400 57.400 57.304 0.096 RESID 32 (S): CB 62.866 62.866 64.852 -1.986 RESID 32 (S): H 7.253 7.253 8.387 -1.134 RESID 33 (F): N 118.533 118.533 124.761 -6.228 RESID 33 (F): HA 5.656 5.656 5.051 0.605 RESID 33 (F): C 174.163 174.163 175.376 -1.213 RESID 33 (F): CA 56.382 56.382 56.007 0.375 RESID 33 (F): CB 44.450 44.450 40.930 3.520 RESID 33 (F): H 7.995 7.995 9.025 -1.030 RESID 34 (E): N 122.301 122.301 124.165 -1.864 RESID 34 (E): HA 5.560 5.560 4.893 0.667 RESID 34 (E): C 175.902 175.902 175.744 0.158 RESID 34 (E): CA 54.376 54.376 55.236 -0.860 RESID 34 (E): CB 33.543 33.543 29.844 3.699 RESID 34 (E): H 9.436 9.436 8.581 0.855 RESID 35 (V): N 118.350 118.350 126.182 -7.832 RESID 35 (V): HA 5.369 5.369 4.605 0.764 RESID 35 (V): C 174.616 174.616 174.118 0.498 RESID 35 (V): CA 59.364 59.364 59.662 -0.298 RESID 35 (V): CB 36.178 36.178 34.791 1.387 RESID 35 (V): H 8.784 8.784 9.132 -0.348 RESID 36 (E): N 123.537 123.537 129.107 -5.570 RESID 36 (E): HA 4.969 4.969 4.644 0.325 RESID 36 (E): C 174.745 174.745 175.191 -0.446 RESID 36 (E): CA 55.191 55.191 54.878 0.313 RESID 36 (E): CB 33.086 33.086 31.218 1.867 RESID 36 (E): H 8.859 8.859 8.385 0.474 RESID 37 (V): N 120.272 120.272 128.062 -7.790 RESID 37 (V): HA 4.612 4.612 5.126 -0.514 RESID 37 (V): C 172.679 172.679 174.831 -2.152 RESID 37 (V): CA 60.290 60.290 60.927 -0.637 RESID 37 (V): CB 35.021 35.021 33.960 1.061 RESID 37 (V): H 8.497 8.497 9.011 -0.514 RESID 38 (V): N 127.971 127.971 128.256 -0.285 RESID 38 (V): HA 5.257 5.257 5.245 0.012 RESID 38 (V): C 175.842 175.842 174.653 1.189 RESID 38 (V): CA 59.474 59.474 60.469 -0.995 RESID 38 (V): CB 33.115 33.115 30.874 2.241 RESID 38 (V): H 8.169 8.169 8.629 -0.460 RESID 39 (S): N 117.426 117.426 119.009 -1.583 RESID 39 (S): HA 4.821 4.821 4.645 0.176 RESID 39 (S): C 175.323 175.323 173.653 1.670 RESID 39 (S): CA 55.888 55.888 56.067 -0.179 RESID 39 (S): CB 64.183 64.183 65.284 -1.101 RESID 39 (S): H 8.304 8.304 8.101 0.203 RESID 40 (E): N 131.571 131.571 122.778 8.793 RESID 40 (E): HA 4.119 4.119 4.031 0.088 RESID 40 (E): C 177.887 177.887 177.216 0.671 RESID 40 (E): CA 58.681 58.681 58.552 0.129 RESID 40 (E): CB 29.630 29.630 28.888 0.742 RESID 40 (E): H 9.911 9.911 9.015 0.896 RESID 41 (Q): N 117.534 117.534 117.407 0.127 RESID 41 (Q): HA 3.984 3.984 4.167 -0.183 RESID 41 (Q): C 176.391 176.391 175.721 0.670 RESID 41 (Q): CA 57.443 57.443 56.279 1.164 RESID 41 (Q): CB 27.903 27.903 27.579 0.324 RESID 41 (Q): H 8.219 8.219 7.922 0.297 RESID 42 (F): N 113.224 113.224 116.900 -3.676 RESID 42 (F): HA 4.526 4.526 4.716 -0.190 RESID 42 (F): C 175.064 175.064 174.959 0.105 RESID 42 (F): CA 54.139 54.139 54.182 -0.043 RESID 42 (F): CB 37.636 37.636 38.160 -0.524 RESID 42 (F): H 6.894 6.894 7.610 -0.716 RESID 43 (E): N 121.136 121.136 122.239 -1.103 RESID 43 (E): HA 3.967 3.967 4.222 -0.255 RESID 43 (E): CA 58.361 58.361 56.248 2.114 RESID 43 (E): CB 29.234 29.234 28.458 0.776 RESID 43 (E): H 7.469 7.469 7.451 0.018 RESID 44 (G): N 114.819 114.819 116.782 -1.963 RESID 44 (G): C 174.101 174.101 174.538 -0.437 RESID 44 (G): CA 45.625 45.625 46.123 -0.498 RESID 44 (G): H 9.014 9.014 8.502 0.512 RESID 45 (K): N 118.678 118.678 119.787 -1.109 RESID 45 (K): HA 4.689 4.689 4.616 0.073 RESID 45 (K): C 177.858 177.858 176.069 1.789 RESID 45 (K): CA 53.561 53.561 54.624 -1.063 RESID 45 (K): CB 33.441 33.441 34.223 -0.782 RESID 45 (K): H 7.932 7.932 7.587 0.345 RESID 46 (R): N 125.430 125.430 120.944 4.486 RESID 46 (R): HA 4.293 4.293 4.426 -0.133 RESID 46 (R): CA 55.779 55.779 55.389 0.390 RESID 46 (R): H 9.288 9.288 8.590 0.698 RESID 47 (L): N 124.205 124.205 124.177 0.028 RESID 47 (L): HA 3.702 3.702 3.583 0.119 RESID 47 (L): C 178.476 178.476 179.015 -0.539 RESID 47 (L): CA 60.689 60.689 58.209 2.480 RESID 47 (L): H 8.320 8.320 8.871 -0.551 RESID 48 (L): N 115.874 115.874 119.681 -3.807 RESID 48 (L): HA 3.772 3.772 4.158 -0.386 RESID 48 (L): C 179.985 179.985 178.331 1.654 RESID 48 (L): CA 58.623 58.623 58.075 0.548 RESID 48 (L): H 8.587 8.587 8.081 0.506 RESID 49 (E): N 118.216 118.216 118.416 -0.200 RESID 49 (E): HA 4.108 4.108 3.949 0.159 RESID 49 (E): C 177.944 177.944 179.523 -1.579 RESID 49 (E): CA 58.418 58.418 59.510 -1.092 RESID 49 (E): H 6.964 6.964 7.842 -0.878 RESID 50 (R): N 119.674 119.674 119.390 0.284 RESID 50 (R): HA 3.917 3.917 4.232 -0.315 RESID 50 (R): CA 59.074 59.074 59.571 -0.497 RESID 50 (R): CB 29.011 29.011 29.947 -0.936 RESID 50 (R): H 7.991 7.991 8.425 -0.434 RESID 51 (H): N 117.056 117.056 117.830 -0.774 RESID 51 (H): HA 3.996 3.996 4.401 -0.405 RESID 51 (H): C 176.638 176.638 177.817 -1.179 RESID 51 (H): H 8.294 8.294 8.168 0.126 RESID 52 (R): N 120.626 120.626 120.130 0.496 RESID 52 (R): HA 4.218 4.218 4.110 0.108 RESID 52 (R): C 179.014 179.014 177.677 1.337 RESID 52 (R): CA 59.992 59.992 58.905 1.087 RESID 52 (R): CB 29.559 29.559 30.314 -0.755 RESID 52 (R): H 8.001 8.001 8.484 -0.483 RESID 53 (M): N 119.087 119.087 117.719 1.368 RESID 53 (M): HA 4.006 4.006 4.483 -0.477 RESID 53 (M): C 179.286 179.286 177.779 1.507 RESID 53 (M): CA 59.404 59.404 57.152 2.252 RESID 53 (M): CB 34.976 34.976 32.928 2.048 RESID 53 (M): H 8.162 8.162 7.644 0.518 RESID 54 (V): N 120.886 120.886 120.224 0.662 RESID 54 (V): HA 3.425 3.425 3.671 -0.246 RESID 54 (V): C 176.296 176.296 177.726 -1.430 RESID 54 (V): CA 66.833 66.833 66.557 0.276 RESID 54 (V): CB 31.444 31.444 32.275 -0.831 RESID 54 (V): H 7.790 7.790 8.202 -0.412 RESID 55 (N): N 116.881 116.881 117.598 -0.717 RESID 55 (N): HA 4.013 4.013 4.516 -0.503 RESID 55 (N): C 178.422 178.422 176.629 1.793 RESID 55 (N): CA 57.129 57.129 55.218 1.911 RESID 55 (N): CB 38.867 38.867 38.445 0.422 RESID 55 (N): H 8.032 8.032 8.366 -0.334 RESID 56 (A): N 121.164 121.164 122.864 -1.700 RESID 56 (A): HA 4.083 4.083 4.150 -0.067 RESID 56 (A): C 180.700 180.700 178.720 1.980 RESID 56 (A): CA 54.600 54.600 54.562 0.038 RESID 56 (A): CB 18.262 18.262 18.069 0.193 RESID 56 (A): H 8.578 8.578 7.759 0.819 RESID 57 (A): N 121.156 121.156 119.056 2.100 RESID 57 (A): HA 4.032 4.032 4.425 -0.393 RESID 57 (A): C 177.240 177.240 177.272 -0.032 RESID 57 (A): CA 54.087 54.087 53.592 0.495 RESID 57 (A): CB 18.462 18.462 19.299 -0.837 RESID 57 (A): H 7.609 7.609 7.523 0.086 RESID 58 (L): N 116.065 116.065 116.241 -0.176 RESID 58 (L): HA 4.895 4.895 4.957 -0.062 RESID 58 (L): C 176.446 176.446 177.730 -1.284 RESID 58 (L): CA 52.521 52.521 54.830 -2.309 RESID 58 (L): CB 42.753 42.753 42.899 -0.146 RESID 58 (L): H 6.995 6.995 7.059 -0.064 RESID 59 (E): N 120.288 120.288 121.883 -1.595 RESID 59 (E): HA 3.774 3.774 4.005 -0.231 RESID 59 (E): CA 60.736 60.736 60.058 0.678 RESID 59 (E): CB 30.007 30.007 29.661 0.346 RESID 59 (E): H 7.034 7.034 8.285 -1.251 RESID 60 (E): N 116.322 116.322 118.097 -1.775 RESID 60 (E): HA 4.030 4.030 4.139 -0.109 RESID 60 (E): C 179.270 179.270 178.239 1.031 RESID 60 (E): CA 58.693 58.693 58.980 -0.287 RESID 60 (E): CB 29.316 29.316 28.290 1.026 RESID 60 (E): H 8.622 8.622 8.662 -0.040 RESID 61 (E): N 121.506 121.506 119.925 1.581 RESID 61 (E): HA 3.890 3.890 4.141 -0.251 RESID 61 (E): C 179.010 179.010 178.287 0.723 RESID 61 (E): CA 60.962 60.962 58.683 2.279 RESID 61 (E): CB 28.475 28.475 29.290 -0.815 RESID 61 (E): H 8.946 8.946 7.807 1.139 RESID 62 (M): N 116.213 116.213 117.295 -1.082 RESID 62 (M): HA 4.312 4.312 4.285 0.027 RESID 62 (M): CA 56.302 56.302 57.356 -1.054 RESID 62 (M): CB 30.553 30.553 32.788 -2.235 RESID 62 (M): H 8.693 8.693 8.153 0.540 RESID 63 (K): N 116.969 116.969 113.179 3.790 RESID 63 (K): HA 4.085 4.085 4.310 -0.225 RESID 63 (K): C 177.541 177.541 177.484 0.057 RESID 63 (K): CA 58.728 58.728 57.457 1.271 RESID 63 (K): CB 32.525 32.525 32.371 0.154 RESID 63 (K): H 7.470 7.470 7.467 0.003 RESID 64 (E): N 115.556 115.556 119.535 -3.979 RESID 64 (E): HA 4.465 4.465 4.298 0.167 RESID 64 (E): C 175.679 175.679 176.997 -1.318 RESID 64 (E): CA 55.603 55.603 57.503 -1.900 RESID 64 (E): CB 32.270 32.270 31.349 0.921 RESID 64 (E): H 7.773 7.773 7.832 -0.059 RESID 65 (I): N 120.461 120.461 114.538 5.923 RESID 65 (I): HA 4.079 4.079 4.427 -0.348 RESID 65 (I): CA 61.708 61.708 59.404 2.304 RESID 65 (I): CB 40.082 40.082 39.849 0.233 RESID 65 (I): H 7.502 7.502 7.481 0.021 RESID 66 (H): N 125.683 125.683 119.738 5.945 RESID 66 (H): HA 4.545 4.545 4.432 0.113 RESID 66 (H): CA 57.683 57.683 57.468 0.215 RESID 66 (H): CB 30.277 30.277 31.424 -1.147 RESID 66 (H): H 9.196 9.196 8.061 1.135 RESID 67 (A): N 120.229 120.229 119.702 0.527 RESID 67 (A): HA 4.424 4.424 4.400 0.024 RESID 67 (A): C 173.834 173.834 174.591 -0.757 RESID 67 (A): CA 52.149 52.149 52.046 0.103 RESID 67 (A): CB 21.441 21.441 21.075 0.366 RESID 67 (A): H 7.493 7.493 7.715 -0.222 RESID 68 (L): N 124.546 124.546 124.330 0.216 RESID 68 (L): HA 4.994 4.994 5.343 -0.349 RESID 68 (L): C 175.157 175.157 175.888 -0.731 RESID 68 (L): CA 53.191 53.191 54.273 -1.082 RESID 68 (L): CB 44.768 44.768 44.835 -0.067 RESID 68 (L): H 8.557 8.557 8.502 0.055 RESID 69 (S): N 122.077 122.077 122.978 -0.901 RESID 69 (S): HA 4.677 4.677 4.686 -0.009 RESID 69 (S): C 173.548 173.548 173.301 0.247 RESID 69 (S): CA 55.803 55.803 57.549 -1.746 RESID 69 (S): CB 63.549 63.549 64.021 -0.472 RESID 69 (S): H 8.854 8.854 9.142 -0.288 RESID 70 (I): N 129.143 129.143 128.600 0.543 RESID 70 (I): HA 4.106 4.106 4.483 -0.377 RESID 70 (I): C 175.059 175.059 175.646 -0.587 RESID 70 (I): CA 60.633 60.633 60.561 0.072 RESID 70 (I): CB 36.427 36.427 37.831 -1.404 RESID 70 (I): H 8.922 8.922 8.939 -0.017 RESID 71 (K): N 130.019 130.019 127.498 2.521 RESID 71 (K): HA 4.072 4.072 4.158 -0.086 RESID 71 (K): C 177.201 177.201 177.145 0.056 RESID 71 (K): CA 57.938 57.938 57.550 0.388 RESID 71 (K): CB 33.426 33.426 32.512 0.914 RESID 71 (K): H 8.676 8.676 8.439 0.237 RESID 72 (K): N 113.659 113.659 119.339 -5.680 RESID 72 (K): HA 4.475 4.475 4.507 -0.032 RESID 72 (K): C 174.013 174.013 173.957 0.056 RESID 72 (K): CA 55.964 55.964 55.867 0.097 RESID 72 (K): CB 37.694 37.694 35.614 2.080 RESID 72 (K): H 7.195 7.195 7.463 -0.268 RESID 73 (A): N 129.019 129.019 129.022 -0.003 RESID 73 (A): HA 5.202 5.202 4.697 0.505 RESID 73 (A): C 175.410 175.410 175.674 -0.264 RESID 73 (A): CA 50.948 50.948 50.229 0.719 RESID 73 (A): CB 17.688 17.688 19.167 -1.479 RESID 73 (A): H 8.847 8.847 8.700 0.147 RESID 74 (Q): N 120.993 120.993 123.942 -2.949 RESID 74 (Q): HA 4.846 4.846 4.786 0.060 RESID 74 (Q): C 175.603 175.603 174.686 0.917 RESID 74 (Q): CA 54.773 54.773 54.305 0.468 RESID 74 (Q): CB 34.955 34.955 33.983 0.972 RESID 74 (Q): H 8.398 8.398 8.669 -0.271 RESID 75 (T): N 111.917 111.917 114.228 -2.311 RESID 75 (T): HA 4.866 4.866 4.875 -0.009 RESID 75 (T): CA 59.600 59.600 58.332 1.268 RESID 75 (T): H 8.920 8.920 8.485 0.435 RESID 76 (P): C 177.659 177.659 177.536 0.123 RESID 76 (P): CA 66.443 66.443 65.426 1.017 RESID 76 (P): CB 31.876 31.876 31.535 0.341 RESID 77 (Q): N 114.329 114.329 116.182 -1.853 RESID 77 (Q): HA 4.066 4.066 4.166 -0.100 RESID 77 (Q): C 177.630 177.630 177.246 0.384 RESID 77 (Q): CA 58.652 58.652 58.700 -0.049 RESID 77 (Q): CB 28.238 28.238 27.945 0.293 RESID 77 (Q): H 8.481 8.481 8.510 -0.029 RESID 78 (Q): N 116.831 116.831 117.499 -0.668 RESID 78 (Q): HA 4.093 4.093 4.351 -0.258 RESID 78 (Q): C 176.403 176.403 177.737 -1.334 RESID 78 (Q): CA 57.293 57.293 57.203 0.090 RESID 78 (Q): CB 30.974 30.974 29.312 1.661 RESID 78 (Q): H 7.503 7.503 7.851 -0.348 RESID 79 (W): N 120.561 120.561 121.238 -0.677 RESID 79 (W): HA 4.387 4.387 4.529 -0.142 RESID 79 (W): C 175.429 175.429 176.614 -1.185 RESID 79 (W): CA 58.561 58.561 59.046 -0.485 RESID 79 (W): CB 30.914 30.914 29.227 1.687 RESID 79 (W): H 7.668 7.668 8.452 -0.784 RESID 80 (K): N 120.883 120.883 119.197 1.686 RESID 80 (K): HA 4.200 4.200 4.142 0.058 RESID 80 (K): CA 53.038 53.038 58.826 -5.788 RESID 80 (K): H 7.768 7.768 8.131 -0.363 RESID 82 (P): C 176.919 176.919 176.079 0.840 RESID 82 (P): CA 62.940 62.940 62.982 -0.042 RESID 82 (P): CB 32.026 32.026 32.225 -0.199 RESID 83 (S): N 115.592 115.592 115.586 0.006 RESID 83 (S): HA 4.315 4.315 4.466 -0.151 RESID 83 (S): C 174.665 174.665 174.017 0.648 RESID 83 (S): CA 58.162 58.162 57.491 0.671 RESID 83 (S): CB 63.831 63.831 62.941 0.890 RESID 83 (S): H 8.264 8.264 7.785 0.479 RESID 84 (Q): N 122.131 122.131 119.466 2.665 RESID 84 (Q): HA 4.289 4.289 4.423 -0.134 RESID 84 (Q): C 175.598 175.598 175.826 -0.228 RESID 84 (Q): CA 55.851 55.851 56.576 -0.725 RESID 84 (Q): CB 29.619 29.619 28.922 0.697 RESID 84 (Q): H 8.430 8.430 7.738 0.692 RESID 85 (D): N 121.550 121.550 119.798 1.752 RESID 85 (D): HA 4.534 4.534 4.704 -0.170 RESID 85 (D): C 176.431 176.431 178.122 -1.691 RESID 85 (D): CA 54.424 54.424 54.885 -0.461 RESID 85 (D): CB 41.270 41.270 40.850 0.420 RESID 85 (D): H 8.307 8.307 8.109 0.198 RESID 86 (S): N 116.617 116.617 115.361 1.256 RESID 86 (S): HA 4.316 4.316 4.326 -0.010 RESID 86 (S): C 174.590 174.590 175.677 -1.087 RESID 86 (S): CA 58.797 58.797 59.654 -0.856 RESID 86 (S): CB 63.667 63.667 63.078 0.589 RESID 86 (S): H 8.231 8.231 8.152 0.079 RESID 87 (A): N 125.663 125.663 120.690 4.973 RESID 87 (A): HA 4.290 4.290 4.254 0.036 RESID 87 (A): C 178.018 178.018 177.024 0.994 RESID 87 (A): CA 52.952 52.952 53.516 -0.564 RESID 87 (A): CB 19.117 19.117 17.870 1.246 RESID 87 (A): H 8.312 8.312 8.348 -0.036 RESID 88 (T): N 112.987 112.987 112.257 0.730 RESID 88 (T): HA 4.221 4.221 4.440 -0.219 RESID 88 (T): C 174.488 174.488 174.042 0.446 RESID 88 (T): CA 62.115 62.115 62.625 -0.510 RESID 88 (T): CB 69.626 69.626 70.203 -0.577 RESID 88 (T): H 7.997 7.997 7.514 0.483 RESID 89 (L): N 124.655 124.655 121.214 3.441 RESID 89 (L): HA 4.356 4.356 4.625 -0.269 RESID 89 (L): C 177.367 177.367 176.282 1.085 RESID 89 (L): CA 55.263 55.263 55.645 -0.382 RESID 89 (L): CB 42.492 42.492 43.804 -1.312 RESID 89 (L): H 8.119 8.119 8.041 0.078 RESID 90 (T): N 115.527 115.527 115.943 -0.416 RESID 90 (T): HA 4.261 4.261 4.306 -0.045 RESID 90 (T): CA 61.707 61.707 64.366 -2.659 RESID 90 (T): CB 69.825 69.825 69.687 0.138 RESID 90 (T): H 8.086 8.086 8.700 -0.614 RESID 91 (K): N 123.923 123.923 119.420 4.503 RESID 91 (K): HA 4.293 4.293 4.507 -0.214 RESID 91 (K): C 175.949 175.949 175.068 0.881 RESID 91 (K): CA 56.164 56.164 56.934 -0.770 RESID 91 (K): CB 33.259 33.259 31.855 1.404 RESID 91 (K): H 8.272 8.272 8.117 0.155 RESID 92 (D): N 122.237 122.237 120.724 1.513 RESID 92 (D): HA 4.510 4.510 4.712 -0.202 RESID 92 (D): C 174.733 174.733 176.119 -1.386 RESID 92 (D): CA 54.535 54.535 54.063 0.472 RESID 92 (D): CB 41.111 41.111 40.758 0.353 RESID 92 (D): H 8.340 8.340 8.117 0.223 N HA C CA CB H RESID 3 (T): -3.324 0.050 0.457 -1.040 ----- -0.559 RESID 4 (K): 1.067 0.003 -0.621 1.116 1.332 0.398 RESID 5 (E): -1.042 -0.041 0.606 1.192 -0.497 0.159 RESID 6 (Q): 3.459 -0.129 0.057 0.688 1.038 0.162 RESID 7 (V): -1.798 -0.383 0.066 -0.640 -0.109 0.101 RESID 8 (E): -2.338 -0.316 -4.334 -0.051 0.406 0.235 RESID 9 (A): 3.663 0.154 -1.312 0.918 ----- 0.669 RESID 10 (S): 1.206 0.130 -1.359 0.803 ----- 0.604 RESID 11 (L): -2.922 -0.257 0.324 0.187 0.970 -0.735 RESID 12 (T): 1.895 -0.360 0.475 0.290 0.288 0.650 RESID 13 (S): -0.799 -0.328 0.633 0.117 -0.450 0.137 RESID 14 (K): -3.627 0.030 0.776 -0.349 0.297 -0.214 RESID 15 (L): -1.946 -0.111 ----- -1.012 -1.880 -0.019 RESID 16 (K): 0.630 -0.129 ----- 0.281 ----- 0.056 RESID 17 (P): ----- ----- 1.485 -0.501 2.713 ----- RESID 18 (I): -4.278 0.160 -1.440 -0.980 0.787 -0.244 RESID 19 (H): -0.806 -0.186 -1.343 1.052 1.876 -0.942 RESID 20 (L): 2.159 -0.158 -2.380 0.147 1.593 -0.198 RESID 21 (E): 2.398 -0.013 -1.149 0.645 2.233 0.450 RESID 22 (V): 7.043 -0.319 -1.144 1.806 -0.206 0.991 RESID 23 (I): 2.391 0.051 0.075 0.545 3.531 0.912 RESID 24 (D): -2.239 -0.300 0.641 -1.217 0.058 0.169 RESID 25 (I): -3.704 0.329 -0.890 -0.491 -1.507 -0.314 RESID 26 (S): 4.191 -0.223 0.672 -0.385 -0.385 0.666 RESID 27 (G): 2.483 ----- 2.063 0.475 ----- 0.397 RESID 28 (G): -0.653 ----- 2.109 -0.351 ----- -0.514 RESID 29 (C): -2.299 -0.214 ----- -0.865 0.866 -0.538 RESID 30 (G): 3.178 ----- -0.417 1.752 ----- 0.544 RESID 31 (S): -4.334 0.932 1.274 -0.734 2.064 0.313 RESID 32 (S): -5.024 0.195 3.472 0.096 -1.986 -1.134 RESID 33 (F): -6.228 0.605 -1.213 0.375 3.520 -1.030 RESID 34 (E): -1.864 0.667 0.158 -0.860 3.699 0.855 RESID 35 (V): -7.832 0.764 0.498 -0.298 1.387 -0.348 RESID 36 (E): -5.570 0.325 -0.446 0.313 1.867 0.474 RESID 37 (V): -7.790 -0.514 -2.152 -0.637 1.061 -0.514 RESID 38 (V): -0.285 0.012 1.189 -0.995 2.241 -0.460 RESID 39 (S): -1.583 0.176 1.670 -0.179 -1.101 0.203 RESID 40 (E): 8.793 0.088 0.671 0.129 0.742 0.896 RESID 41 (Q): 0.127 -0.183 0.670 1.164 0.324 0.297 RESID 42 (F): -3.676 -0.190 0.105 -0.043 -0.524 -0.716 RESID 43 (E): -1.103 -0.255 ----- 2.114 0.776 0.018 RESID 44 (G): -1.963 ----- -0.437 -0.498 ----- 0.512 RESID 45 (K): -1.109 0.073 1.789 -1.063 -0.782 0.345 RESID 46 (R): 4.486 -0.133 ----- 0.390 ----- 0.698 RESID 47 (L): 0.028 0.119 -0.539 2.480 ----- -0.551 RESID 48 (L): -3.807 -0.386 1.654 0.548 ----- 0.506 RESID 49 (E): -0.200 0.159 -1.579 -1.092 ----- -0.878 RESID 50 (R): 0.284 -0.315 ----- -0.497 -0.936 -0.434 RESID 51 (H): -0.774 -0.405 -1.179 ----- ----- 0.126 RESID 52 (R): 0.496 0.108 1.337 1.087 -0.755 -0.483 RESID 53 (M): 1.368 -0.477 1.507 2.252 2.048 0.518 RESID 54 (V): 0.662 -0.246 -1.430 0.276 -0.831 -0.412 RESID 55 (N): -0.717 -0.503 1.793 1.911 0.422 -0.334 RESID 56 (A): -1.700 -0.067 1.980 0.038 0.193 0.819 RESID 57 (A): 2.100 -0.393 -0.032 0.495 -0.837 0.086 RESID 58 (L): -0.176 -0.062 -1.284 -2.309 -0.146 -0.064 RESID 59 (E): -1.595 -0.231 ----- 0.678 0.346 -1.251 RESID 60 (E): -1.775 -0.109 1.031 -0.287 1.026 -0.040 RESID 61 (E): 1.581 -0.251 0.723 2.279 -0.815 1.139 RESID 62 (M): -1.082 0.027 ----- -1.054 -2.235 0.540 RESID 63 (K): 3.790 -0.225 0.057 1.271 0.154 0.003 RESID 64 (E): -3.979 0.167 -1.318 -1.900 0.921 -0.059 RESID 65 (I): 5.923 -0.348 ----- 2.304 0.233 0.021 RESID 66 (H): 5.945 0.113 ----- 0.215 -1.147 1.135 RESID 67 (A): 0.527 0.024 -0.757 0.103 0.366 -0.222 RESID 68 (L): 0.216 -0.349 -0.731 -1.082 -0.067 0.055 RESID 69 (S): -0.901 -0.009 0.247 -1.746 -0.472 -0.288 RESID 70 (I): 0.543 -0.377 -0.587 0.072 -1.404 -0.017 RESID 71 (K): 2.521 -0.086 0.056 0.388 0.914 0.237 RESID 72 (K): -5.680 -0.032 0.056 0.097 2.080 -0.268 RESID 73 (A): -0.003 0.505 -0.264 0.719 -1.479 0.147 RESID 74 (Q): -2.949 0.060 0.917 0.468 0.972 -0.271 RESID 75 (T): -2.311 -0.009 ----- 1.268 ----- 0.435 RESID 76 (P): ----- ----- 0.123 1.017 0.341 ----- RESID 77 (Q): -1.853 -0.100 0.384 -0.049 0.293 -0.029 RESID 78 (Q): -0.668 -0.258 -1.334 0.090 1.661 -0.348 RESID 79 (W): -0.677 -0.142 -1.185 -0.485 1.687 -0.784 RESID 80 (K): 1.686 0.058 ----- -5.788 ----- -0.363 RESID 82 (P): ----- ----- 0.840 -0.042 -0.199 ----- RESID 83 (S): 0.006 -0.151 0.648 0.671 0.890 0.479 RESID 84 (Q): 2.665 -0.134 -0.228 -0.725 0.697 0.692 RESID 85 (D): 1.752 -0.170 -1.691 -0.461 0.420 0.198 RESID 86 (S): 1.256 -0.010 -1.087 -0.856 0.589 0.079 RESID 87 (A): 4.973 0.036 0.994 -0.564 1.246 -0.036 RESID 88 (T): 0.730 -0.219 0.446 -0.510 -0.577 0.483 RESID 89 (L): 3.441 -0.269 1.085 -0.382 -1.312 0.078 RESID 90 (T): -0.416 -0.045 ----- -2.659 0.138 -0.614 RESID 91 (K): 4.503 -0.214 0.881 -0.770 1.404 0.155 RESID 92 (D): 1.513 -0.202 -1.386 0.472 0.353 0.223 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 87 Average Difference: 0.171 +/- 3.141 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 90 Average Difference: 0.062 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.246 ppm Count: 77 Average Difference: -0.021 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 89 Average Difference: -0.018 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 75 Average Difference: -0.413 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 87 Average Difference: -0.047 +/- 0.523 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 125.697 -5.235 RESID 2 (V): HA 4.508 4.508 4.569 -0.061 RESID 2 (V): C 174.797 174.797 174.873 -0.076 RESID 2 (V): CA 61.285 61.285 60.543 0.742 RESID 2 (V): CB 33.821 33.821 34.064 -0.243 RESID 2 (V): H 8.729 8.729 8.595 0.134 RESID 3 (T): N 113.531 113.531 117.658 -4.127 RESID 3 (T): HA 4.794 4.794 4.803 -0.009 RESID 3 (T): C 175.419 175.419 175.003 0.416 RESID 3 (T): CA 59.466 59.466 60.252 -0.786 RESID 3 (T): H 7.740 7.740 8.301 -0.561 RESID 4 (K): N 121.981 121.981 121.859 0.122 RESID 4 (K): HA 3.437 3.437 3.267 0.170 RESID 4 (K): C 177.186 177.186 177.582 -0.396 RESID 4 (K): CA 59.716 59.716 58.565 1.151 RESID 4 (K): CB 33.210 33.210 31.551 1.659 RESID 4 (K): H 9.168 9.168 8.788 0.380 RESID 5 (E): N 117.723 117.723 117.934 -0.211 RESID 5 (E): HA 4.052 4.052 3.993 0.059 RESID 5 (E): C 179.351 179.351 178.589 0.762 RESID 5 (E): CA 60.508 60.508 59.450 1.058 RESID 5 (E): CB 28.394 28.394 29.252 -0.858 RESID 5 (E): H 8.835 8.835 8.644 0.191 RESID 6 (Q): N 122.133 122.133 118.055 4.078 RESID 6 (Q): HA 4.009 4.009 4.163 -0.154 RESID 6 (Q): C 178.109 178.109 177.983 0.126 RESID 6 (Q): CA 58.878 58.878 58.416 0.462 RESID 6 (Q): CB 28.873 28.873 28.190 0.683 RESID 6 (Q): H 7.867 7.867 7.696 0.171 RESID 7 (V): N 120.130 120.130 120.899 -0.769 RESID 7 (V): HA 3.137 3.137 3.687 -0.550 RESID 7 (V): C 177.807 177.807 178.044 -0.237 RESID 7 (V): CA 66.513 66.513 65.965 0.548 RESID 7 (V): CB 31.241 31.241 30.649 0.592 RESID 7 (V): H 7.447 7.447 7.347 0.100 RESID 8 (E): N 117.342 117.342 120.091 -2.749 RESID 8 (E): HA 3.570 3.570 3.881 -0.311 RESID 8 (E): C 174.166 174.166 178.647 -4.481 RESID 8 (E): CA 59.699 59.699 59.808 -0.109 RESID 8 (E): CB 29.844 29.844 28.865 0.979 RESID 8 (E): H 8.529 8.529 8.252 0.277 RESID 9 (A): N 124.344 124.344 120.671 3.673 RESID 9 (A): HA 4.420 4.420 4.136 0.284 RESID 9 (A): C 177.996 177.996 179.474 -1.478 RESID 9 (A): CA 55.523 55.523 54.694 0.829 RESID 9 (A): H 8.301 8.301 7.575 0.726 RESID 10 (S): N 117.198 117.198 116.388 0.810 RESID 10 (S): HA 4.374 4.374 4.218 0.156 RESID 10 (S): C 175.219 175.219 176.711 -1.492 RESID 10 (S): CA 62.207 62.207 62.358 -0.152 RESID 10 (S): H 8.303 8.303 7.926 0.377 RESID 11 (L): N 118.287 118.287 121.362 -3.075 RESID 11 (L): HA 3.814 3.814 4.102 -0.288 RESID 11 (L): C 179.247 179.247 178.877 0.370 RESID 11 (L): CA 58.209 58.209 58.120 0.089 RESID 11 (L): CB 42.528 42.528 41.578 0.950 RESID 11 (L): H 7.973 7.973 8.427 -0.454 RESID 12 (T): N 116.416 116.416 113.944 2.472 RESID 12 (T): HA 3.530 3.530 3.993 -0.463 RESID 12 (T): C 176.464 176.464 175.902 0.562 RESID 12 (T): CA 67.016 67.016 66.098 0.918 RESID 12 (T): CB 68.586 68.586 68.236 0.350 RESID 12 (T): H 8.440 8.440 7.715 0.725 RESID 13 (S): N 115.144 115.144 116.645 -1.501 RESID 13 (S): HA 4.105 4.105 4.409 -0.304 RESID 13 (S): C 176.285 176.285 175.206 1.079 RESID 13 (S): CA 61.032 61.032 61.191 -0.159 RESID 13 (S): CB 63.045 63.045 63.586 -0.541 RESID 13 (S): H 8.022 8.022 7.562 0.460 RESID 14 (K): N 116.028 116.028 119.383 -3.355 RESID 14 (K): HA 4.310 4.310 4.277 0.033 RESID 14 (K): C 178.041 178.041 177.423 0.618 RESID 14 (K): CA 57.842 57.842 58.158 -0.316 RESID 14 (K): CB 33.857 33.857 33.233 0.625 RESID 14 (K): H 7.466 7.466 7.690 -0.224 RESID 15 (L): N 114.405 114.405 118.138 -3.733 RESID 15 (L): HA 4.419 4.419 4.493 -0.074 RESID 15 (L): CA 53.924 53.924 54.851 -0.927 RESID 15 (L): CB 42.360 42.360 44.062 -1.702 RESID 15 (L): H 7.842 7.842 8.014 -0.172 RESID 16 (K): N 116.513 116.513 116.607 -0.094 RESID 16 (K): HA 4.120 4.120 4.209 -0.089 RESID 16 (K): CA 56.297 56.297 56.237 0.060 RESID 16 (K): H 7.421 7.421 7.530 -0.109 RESID 17 (P): C 177.159 177.159 175.446 1.713 RESID 17 (P): CA 62.895 62.895 63.246 -0.351 RESID 17 (P): CB 33.307 33.307 30.880 2.427 RESID 18 (I): N 116.671 116.671 120.962 -4.291 RESID 18 (I): HA 4.294 4.294 4.239 0.055 RESID 18 (I): C 175.085 175.085 176.367 -1.282 RESID 18 (I): CA 61.027 61.027 61.640 -0.613 RESID 18 (I): CB 39.016 39.016 38.380 0.636 RESID 18 (I): H 7.917 7.917 7.902 0.015 RESID 19 (H): N 117.574 117.574 120.024 -2.450 RESID 19 (H): HA 4.442 4.442 4.699 -0.257 RESID 19 (H): C 171.727 171.727 172.841 -1.114 RESID 19 (H): CA 56.374 56.374 55.522 0.852 RESID 19 (H): CB 32.559 32.559 30.916 1.643 RESID 19 (H): H 6.968 6.968 7.844 -0.876 RESID 20 (L): N 128.803 128.803 127.239 1.564 RESID 20 (L): HA 4.806 4.806 5.614 -0.808 RESID 20 (L): C 173.636 173.636 175.682 -2.046 RESID 20 (L): CA 53.424 53.424 53.485 -0.061 RESID 20 (L): CB 45.564 45.564 44.928 0.636 RESID 20 (L): H 7.928 7.928 8.251 -0.323 RESID 21 (E): N 125.639 125.639 125.597 0.042 RESID 21 (E): HA 4.510 4.510 4.555 -0.045 RESID 21 (E): C 174.143 174.143 174.973 -0.830 RESID 21 (E): CA 55.709 55.709 55.461 0.248 RESID 21 (E): CB 33.593 33.593 31.748 1.845 RESID 21 (E): H 8.703 8.703 8.296 0.407 RESID 22 (V): N 126.675 126.675 119.141 7.534 RESID 22 (V): HA 4.617 4.617 4.823 -0.206 RESID 22 (V): C 173.843 173.843 173.993 -0.150 RESID 22 (V): CA 61.359 61.359 59.981 1.378 RESID 22 (V): CB 33.671 33.671 33.548 0.123 RESID 22 (V): H 8.936 8.936 7.931 1.005 RESID 23 (I): N 126.078 126.078 124.381 1.697 RESID 23 (I): HA 4.473 4.473 4.428 0.045 RESID 23 (I): C 175.007 175.007 175.052 -0.045 RESID 23 (I): CA 59.446 59.446 59.012 0.434 RESID 23 (I): CB 41.237 41.237 38.186 3.051 RESID 23 (I): H 9.099 9.099 8.001 1.098 RESID 24 (D): N 127.026 127.026 129.358 -2.332 RESID 24 (D): HA 4.610 4.610 4.984 -0.374 RESID 24 (D): C 176.888 176.888 176.967 -0.079 RESID 24 (D): CA 53.864 53.864 55.503 -1.639 RESID 24 (D): CB 41.032 41.032 40.675 0.357 RESID 24 (D): H 9.152 9.152 8.947 0.205 RESID 25 (I): N 123.148 123.148 121.460 1.688 RESID 25 (I): HA 4.592 4.592 4.559 0.033 RESID 25 (I): C 175.765 175.765 175.985 -0.220 RESID 25 (I): CA 61.112 61.112 60.827 0.285 RESID 25 (I): CB 36.913 36.913 38.167 -1.254 RESID 25 (I): H 7.915 7.915 8.073 -0.158 RESID 26 (S): N 119.373 119.373 115.411 3.962 RESID 26 (S): HA 4.520 4.520 4.861 -0.341 RESID 26 (S): C 175.488 175.488 174.754 0.734 RESID 26 (S): CA 58.030 58.030 58.443 -0.413 RESID 26 (S): CB 64.605 64.605 64.973 -0.368 RESID 26 (S): H 9.175 9.175 8.909 0.266 RESID 27 (G): N 111.902 111.902 109.374 2.528 RESID 27 (G): C 175.418 175.418 173.354 2.064 RESID 27 (G): CA 46.435 46.435 45.968 0.467 RESID 27 (G): H 8.417 8.417 7.871 0.546 RESID 28 (G): N 106.936 106.936 108.709 -1.773 RESID 28 (G): C 177.627 177.627 175.002 2.625 RESID 28 (G): CA 45.628 45.628 45.485 0.143 RESID 28 (G): H 7.864 7.864 8.496 -0.632 RESID 29 (C): N 116.829 116.829 118.416 -1.587 RESID 29 (C): HA 4.363 4.363 4.389 -0.026 RESID 29 (C): CA 59.440 59.440 60.104 -0.664 RESID 29 (C): CB 27.858 27.858 27.211 0.647 RESID 29 (C): H 7.380 7.380 8.277 -0.897 RESID 30 (G): N 111.626 111.626 107.704 3.922 RESID 30 (G): C 173.383 173.383 173.865 -0.482 RESID 30 (G): CA 46.086 46.086 43.904 2.182 RESID 30 (G): H 8.965 8.965 8.284 0.681 RESID 31 (S): N 111.735 111.735 116.278 -4.543 RESID 31 (S): HA 4.639 4.639 3.835 0.804 RESID 31 (S): C 174.246 174.246 173.291 0.955 RESID 31 (S): CA 58.203 58.203 59.259 -1.056 RESID 31 (S): CB 64.459 64.459 62.863 1.596 RESID 31 (S): H 8.220 8.220 7.915 0.305 RESID 32 (S): N 116.259 116.259 122.315 -6.056 RESID 32 (S): HA 5.346 5.346 5.293 0.053 RESID 32 (S): C 176.363 176.363 172.608 3.755 RESID 32 (S): CA 57.400 57.400 57.230 0.170 RESID 32 (S): CB 62.866 62.866 66.194 -3.328 RESID 32 (S): H 7.253 7.253 8.441 -1.188 RESID 33 (F): N 118.533 118.533 122.163 -3.630 RESID 33 (F): HA 5.656 5.656 5.259 0.397 RESID 33 (F): C 174.163 174.163 175.223 -1.060 RESID 33 (F): CA 56.382 56.382 55.390 0.992 RESID 33 (F): CB 44.450 44.450 42.019 2.432 RESID 33 (F): H 7.995 7.995 9.051 -1.056 RESID 34 (E): N 122.301 122.301 123.968 -1.667 RESID 34 (E): HA 5.560 5.560 4.879 0.681 RESID 34 (E): C 175.902 175.902 176.626 -0.724 RESID 34 (E): CA 54.376 54.376 55.188 -0.812 RESID 34 (E): CB 33.543 33.543 29.196 4.347 RESID 34 (E): H 9.436 9.436 8.454 0.982 RESID 35 (V): N 118.350 118.350 120.422 -2.072 RESID 35 (V): HA 5.369 5.369 5.028 0.341 RESID 35 (V): C 174.616 174.616 175.125 -0.509 RESID 35 (V): CA 59.364 59.364 59.498 -0.134 RESID 35 (V): CB 36.178 36.178 34.042 2.136 RESID 35 (V): H 8.784 8.784 8.873 -0.089 RESID 36 (E): N 123.537 123.537 125.520 -1.983 RESID 36 (E): HA 4.969 4.969 4.649 0.320 RESID 36 (E): C 174.745 174.745 175.128 -0.383 RESID 36 (E): CA 55.191 55.191 55.378 -0.187 RESID 36 (E): CB 33.086 33.086 31.731 1.355 RESID 36 (E): H 8.859 8.859 8.379 0.480 RESID 37 (V): N 120.272 120.272 126.065 -5.793 RESID 37 (V): HA 4.612 4.612 4.948 -0.336 RESID 37 (V): C 172.679 172.679 174.572 -1.893 RESID 37 (V): CA 60.290 60.290 61.110 -0.820 RESID 37 (V): CB 35.021 35.021 34.681 0.340 RESID 37 (V): H 8.497 8.497 9.229 -0.732 RESID 38 (V): N 127.971 127.971 128.116 -0.145 RESID 38 (V): HA 5.257 5.257 5.381 -0.124 RESID 38 (V): C 175.842 175.842 174.779 1.063 RESID 38 (V): CA 59.474 59.474 60.550 -1.076 RESID 38 (V): CB 33.115 33.115 31.193 1.922 RESID 38 (V): H 8.169 8.169 8.289 -0.120 RESID 39 (S): N 117.426 117.426 119.332 -1.906 RESID 39 (S): HA 4.821 4.821 4.715 0.106 RESID 39 (S): C 175.323 175.323 173.814 1.509 RESID 39 (S): CA 55.888 55.888 55.865 0.023 RESID 39 (S): CB 64.183 64.183 65.053 -0.870 RESID 39 (S): H 8.304 8.304 7.904 0.400 RESID 40 (E): N 131.571 131.571 121.469 10.102 RESID 40 (E): HA 4.119 4.119 4.023 0.096 RESID 40 (E): C 177.887 177.887 177.506 0.381 RESID 40 (E): CA 58.681 58.681 58.834 -0.153 RESID 40 (E): CB 29.630 29.630 29.039 0.591 RESID 40 (E): H 9.911 9.911 9.015 0.896 RESID 41 (Q): N 117.534 117.534 117.563 -0.029 RESID 41 (Q): HA 3.984 3.984 4.137 -0.153 RESID 41 (Q): C 176.391 176.391 175.406 0.985 RESID 41 (Q): CA 57.443 57.443 57.292 0.151 RESID 41 (Q): CB 27.903 27.903 27.921 -0.018 RESID 41 (Q): H 8.219 8.219 7.976 0.243 RESID 42 (F): N 113.224 113.224 115.793 -2.569 RESID 42 (F): HA 4.526 4.526 4.744 -0.218 RESID 42 (F): C 175.064 175.064 174.369 0.695 RESID 42 (F): CA 54.139 54.139 54.511 -0.372 RESID 42 (F): CB 37.636 37.636 39.049 -1.413 RESID 42 (F): H 6.894 6.894 7.788 -0.894 RESID 43 (E): N 121.136 121.136 122.626 -1.490 RESID 43 (E): HA 3.967 3.967 4.519 -0.552 RESID 43 (E): CA 58.361 58.361 56.286 2.075 RESID 43 (E): CB 29.234 29.234 28.943 0.291 RESID 43 (E): H 7.469 7.469 7.477 -0.008 RESID 44 (G): N 114.819 114.819 117.690 -2.871 RESID 44 (G): C 174.101 174.101 174.159 -0.058 RESID 44 (G): CA 45.625 45.625 46.254 -0.629 RESID 44 (G): H 9.014 9.014 8.966 0.048 RESID 45 (K): N 118.678 118.678 119.812 -1.134 RESID 45 (K): HA 4.689 4.689 4.549 0.140 RESID 45 (K): C 177.858 177.858 176.321 1.537 RESID 45 (K): CA 53.561 53.561 54.895 -1.334 RESID 45 (K): CB 33.441 33.441 33.837 -0.396 RESID 45 (K): H 7.932 7.932 7.432 0.500 RESID 46 (R): N 125.430 125.430 121.899 3.531 RESID 46 (R): HA 4.293 4.293 4.411 -0.118 RESID 46 (R): CA 55.779 55.779 55.500 0.279 RESID 46 (R): H 9.288 9.288 8.676 0.612 RESID 47 (L): N 124.205 124.205 125.361 -1.156 RESID 47 (L): HA 3.702 3.702 3.651 0.051 RESID 47 (L): C 178.476 178.476 178.570 -0.094 RESID 47 (L): CA 60.689 60.689 58.580 2.109 RESID 47 (L): H 8.320 8.320 8.961 -0.641 RESID 48 (L): N 115.874 115.874 117.884 -2.010 RESID 48 (L): HA 3.772 3.772 4.186 -0.414 RESID 48 (L): C 179.985 179.985 179.336 0.649 RESID 48 (L): CA 58.623 58.623 58.275 0.348 RESID 48 (L): H 8.587 8.587 8.058 0.529 RESID 49 (E): N 118.216 118.216 118.863 -0.647 RESID 49 (E): HA 4.108 4.108 4.024 0.084 RESID 49 (E): C 177.944 177.944 179.557 -1.613 RESID 49 (E): CA 58.418 58.418 59.087 -0.669 RESID 49 (E): H 6.964 6.964 7.943 -0.979 RESID 50 (R): N 119.674 119.674 119.828 -0.154 RESID 50 (R): HA 3.917 3.917 4.267 -0.350 RESID 50 (R): CA 59.074 59.074 59.640 -0.566 RESID 50 (R): CB 29.011 29.011 30.106 -1.095 RESID 50 (R): H 7.991 7.991 8.412 -0.421 RESID 51 (H): N 117.056 117.056 117.965 -0.909 RESID 51 (H): HA 3.996 3.996 4.396 -0.400 RESID 51 (H): C 176.638 176.638 177.832 -1.194 RESID 51 (H): H 8.294 8.294 8.116 0.178 RESID 52 (R): N 120.626 120.626 118.071 2.555 RESID 52 (R): HA 4.218 4.218 4.123 0.095 RESID 52 (R): C 179.014 179.014 177.138 1.876 RESID 52 (R): CA 59.992 59.992 58.951 1.041 RESID 52 (R): CB 29.559 29.559 30.226 -0.667 RESID 52 (R): H 8.001 8.001 8.293 -0.292 RESID 53 (M): N 119.087 119.087 117.908 1.179 RESID 53 (M): HA 4.006 4.006 4.466 -0.460 RESID 53 (M): C 179.286 179.286 177.571 1.715 RESID 53 (M): CA 59.404 59.404 56.830 2.574 RESID 53 (M): CB 34.976 34.976 33.302 1.674 RESID 53 (M): H 8.162 8.162 7.542 0.620 RESID 54 (V): N 120.886 120.886 120.080 0.806 RESID 54 (V): HA 3.425 3.425 3.599 -0.174 RESID 54 (V): C 176.296 176.296 177.866 -1.570 RESID 54 (V): CA 66.833 66.833 66.457 0.376 RESID 54 (V): CB 31.444 31.444 32.041 -0.597 RESID 54 (V): H 7.790 7.790 8.218 -0.428 RESID 55 (N): N 116.881 116.881 117.274 -0.393 RESID 55 (N): HA 4.013 4.013 4.516 -0.503 RESID 55 (N): C 178.422 178.422 176.673 1.749 RESID 55 (N): CA 57.129 57.129 55.163 1.966 RESID 55 (N): CB 38.867 38.867 38.352 0.515 RESID 55 (N): H 8.032 8.032 8.421 -0.389 RESID 56 (A): N 121.164 121.164 122.756 -1.592 RESID 56 (A): HA 4.083 4.083 4.154 -0.071 RESID 56 (A): C 180.700 180.700 178.765 1.935 RESID 56 (A): CA 54.600 54.600 54.552 0.048 RESID 56 (A): CB 18.262 18.262 18.095 0.167 RESID 56 (A): H 8.578 8.578 7.767 0.811 RESID 57 (A): N 121.156 121.156 118.772 2.384 RESID 57 (A): HA 4.032 4.032 4.414 -0.382 RESID 57 (A): C 177.240 177.240 177.047 0.193 RESID 57 (A): CA 54.087 54.087 53.659 0.428 RESID 57 (A): CB 18.462 18.462 19.267 -0.805 RESID 57 (A): H 7.609 7.609 7.626 -0.017 RESID 58 (L): N 116.065 116.065 115.659 0.406 RESID 58 (L): HA 4.895 4.895 4.938 -0.043 RESID 58 (L): C 176.446 176.446 177.515 -1.069 RESID 58 (L): CA 52.521 52.521 54.677 -2.156 RESID 58 (L): CB 42.753 42.753 43.317 -0.564 RESID 58 (L): H 6.995 6.995 7.114 -0.119 RESID 59 (E): N 120.288 120.288 122.101 -1.813 RESID 59 (E): HA 3.774 3.774 3.991 -0.217 RESID 59 (E): CA 60.736 60.736 60.581 0.155 RESID 59 (E): CB 30.007 30.007 29.660 0.346 RESID 59 (E): H 7.034 7.034 8.242 -1.208 RESID 60 (E): N 116.322 116.322 118.010 -1.688 RESID 60 (E): HA 4.030 4.030 4.089 -0.059 RESID 60 (E): C 179.270 179.270 178.412 0.858 RESID 60 (E): CA 58.693 58.693 59.027 -0.334 RESID 60 (E): CB 29.316 29.316 28.228 1.088 RESID 60 (E): H 8.622 8.622 8.694 -0.072 RESID 61 (E): N 121.506 121.506 119.995 1.511 RESID 61 (E): HA 3.890 3.890 4.100 -0.210 RESID 61 (E): C 179.010 179.010 178.125 0.885 RESID 61 (E): CA 60.962 60.962 59.244 1.718 RESID 61 (E): CB 28.475 28.475 29.143 -0.668 RESID 61 (E): H 8.946 8.946 8.084 0.862 RESID 62 (M): N 116.213 116.213 117.844 -1.631 RESID 62 (M): HA 4.312 4.312 4.148 0.164 RESID 62 (M): CA 56.302 56.302 57.613 -1.311 RESID 62 (M): CB 30.553 30.553 32.683 -2.130 RESID 62 (M): H 8.693 8.693 7.945 0.748 RESID 63 (K): N 116.969 116.969 114.299 2.670 RESID 63 (K): HA 4.085 4.085 4.159 -0.074 RESID 63 (K): C 177.541 177.541 178.024 -0.483 RESID 63 (K): CA 58.728 58.728 57.695 1.033 RESID 63 (K): CB 32.525 32.525 32.387 0.138 RESID 63 (K): H 7.470 7.470 7.423 0.047 RESID 64 (E): N 115.556 115.556 118.432 -2.876 RESID 64 (E): HA 4.465 4.465 4.343 0.122 RESID 64 (E): C 175.679 175.679 177.014 -1.335 RESID 64 (E): CA 55.603 55.603 57.380 -1.777 RESID 64 (E): CB 32.270 32.270 31.265 1.005 RESID 64 (E): H 7.773 7.773 7.902 -0.129 RESID 65 (I): N 120.461 120.461 113.849 6.612 RESID 65 (I): HA 4.079 4.079 4.325 -0.246 RESID 65 (I): CA 61.708 61.708 59.384 2.324 RESID 65 (I): CB 40.082 40.082 39.664 0.418 RESID 65 (I): H 7.502 7.502 7.501 0.001 RESID 66 (H): N 125.683 125.683 119.301 6.382 RESID 66 (H): HA 4.545 4.545 4.604 -0.059 RESID 66 (H): CA 57.683 57.683 56.023 1.661 RESID 66 (H): CB 30.277 30.277 31.760 -1.483 RESID 66 (H): H 9.196 9.196 8.374 0.822 RESID 67 (A): N 120.229 120.229 119.696 0.533 RESID 67 (A): HA 4.424 4.424 4.257 0.167 RESID 67 (A): C 173.834 173.834 174.542 -0.708 RESID 67 (A): CA 52.149 52.149 52.154 -0.005 RESID 67 (A): CB 21.441 21.441 21.433 0.008 RESID 67 (A): H 7.493 7.493 7.386 0.107 RESID 68 (L): N 124.546 124.546 124.387 0.159 RESID 68 (L): HA 4.994 4.994 5.217 -0.223 RESID 68 (L): C 175.157 175.157 175.668 -0.511 RESID 68 (L): CA 53.191 53.191 54.229 -1.038 RESID 68 (L): CB 44.768 44.768 45.272 -0.504 RESID 68 (L): H 8.557 8.557 8.175 0.382 RESID 69 (S): N 122.077 122.077 122.815 -0.738 RESID 69 (S): HA 4.677 4.677 4.627 0.050 RESID 69 (S): C 173.548 173.548 173.461 0.087 RESID 69 (S): CA 55.803 55.803 57.795 -1.992 RESID 69 (S): CB 63.549 63.549 63.655 -0.106 RESID 69 (S): H 8.854 8.854 9.002 -0.148 RESID 70 (I): N 129.143 129.143 128.655 0.488 RESID 70 (I): HA 4.106 4.106 4.434 -0.328 RESID 70 (I): C 175.059 175.059 175.414 -0.355 RESID 70 (I): CA 60.633 60.633 60.340 0.293 RESID 70 (I): CB 36.427 36.427 37.892 -1.464 RESID 70 (I): H 8.922 8.922 8.606 0.316 RESID 71 (K): N 130.019 130.019 126.590 3.429 RESID 71 (K): HA 4.072 4.072 4.147 -0.075 RESID 71 (K): C 177.201 177.201 177.079 0.122 RESID 71 (K): CA 57.938 57.938 56.976 0.962 RESID 71 (K): CB 33.426 33.426 32.395 1.031 RESID 71 (K): H 8.676 8.676 8.097 0.579 RESID 72 (K): N 113.659 113.659 119.991 -6.332 RESID 72 (K): HA 4.475 4.475 4.547 -0.072 RESID 72 (K): C 174.013 174.013 174.113 -0.100 RESID 72 (K): CA 55.964 55.964 55.729 0.235 RESID 72 (K): CB 37.694 37.694 35.370 2.324 RESID 72 (K): H 7.195 7.195 7.484 -0.289 RESID 73 (A): N 129.019 129.019 128.855 0.164 RESID 73 (A): HA 5.202 5.202 4.854 0.348 RESID 73 (A): C 175.410 175.410 175.393 0.017 RESID 73 (A): CA 50.948 50.948 50.376 0.572 RESID 73 (A): CB 17.688 17.688 20.079 -2.392 RESID 73 (A): H 8.847 8.847 8.662 0.185 RESID 74 (Q): N 120.993 120.993 123.431 -2.438 RESID 74 (Q): HA 4.846 4.846 4.815 0.031 RESID 74 (Q): C 175.603 175.603 174.008 1.595 RESID 74 (Q): CA 54.773 54.773 54.428 0.345 RESID 74 (Q): CB 34.955 34.955 33.664 1.291 RESID 74 (Q): H 8.398 8.398 8.441 -0.043 RESID 75 (T): N 111.917 111.917 115.998 -4.081 RESID 75 (T): HA 4.866 4.866 4.891 -0.025 RESID 75 (T): CA 59.600 59.600 58.891 0.709 RESID 75 (T): H 8.920 8.920 8.355 0.565 RESID 76 (P): C 177.659 177.659 177.492 0.167 RESID 76 (P): CA 66.443 66.443 65.290 1.153 RESID 76 (P): CB 31.876 31.876 31.707 0.169 RESID 77 (Q): N 114.329 114.329 115.732 -1.403 RESID 77 (Q): HA 4.066 4.066 4.220 -0.154 RESID 77 (Q): C 177.630 177.630 178.655 -1.025 RESID 77 (Q): CA 58.652 58.652 58.769 -0.117 RESID 77 (Q): CB 28.238 28.238 27.677 0.561 RESID 77 (Q): H 8.481 8.481 8.582 -0.101 RESID 78 (Q): N 116.831 116.831 119.497 -2.666 RESID 78 (Q): HA 4.093 4.093 4.288 -0.195 RESID 78 (Q): C 176.403 176.403 177.267 -0.864 RESID 78 (Q): CA 57.293 57.293 58.170 -0.877 RESID 78 (Q): CB 30.974 30.974 29.035 1.940 RESID 78 (Q): H 7.503 7.503 8.102 -0.599 RESID 79 (W): N 120.561 120.561 119.822 0.739 RESID 79 (W): HA 4.387 4.387 4.495 -0.108 RESID 79 (W): C 175.429 175.429 177.092 -1.663 RESID 79 (W): CA 58.561 58.561 59.073 -0.512 RESID 79 (W): CB 30.914 30.914 29.416 1.498 RESID 79 (W): H 7.668 7.668 8.337 -0.669 RESID 80 (K): N 120.883 120.883 118.988 1.895 RESID 80 (K): HA 4.200 4.200 4.151 0.049 RESID 80 (K): CA 53.038 53.038 58.747 -5.709 RESID 80 (K): H 7.768 7.768 8.123 -0.355 RESID 82 (P): C 176.919 176.919 176.047 0.872 RESID 82 (P): CA 62.940 62.940 62.995 -0.055 RESID 82 (P): CB 32.026 32.026 31.855 0.171 RESID 83 (S): N 115.592 115.592 117.610 -2.018 RESID 83 (S): HA 4.315 4.315 4.474 -0.159 RESID 83 (S): C 174.665 174.665 174.232 0.433 RESID 83 (S): CA 58.162 58.162 58.410 -0.248 RESID 83 (S): CB 63.831 63.831 63.213 0.618 RESID 83 (S): H 8.264 8.264 8.153 0.111 RESID 84 (Q): N 122.131 122.131 118.784 3.347 RESID 84 (Q): HA 4.289 4.289 4.404 -0.115 RESID 84 (Q): C 175.598 175.598 175.376 0.222 RESID 84 (Q): CA 55.851 55.851 56.000 -0.149 RESID 84 (Q): CB 29.619 29.619 29.244 0.375 RESID 84 (Q): H 8.430 8.430 7.798 0.632 RESID 85 (D): N 121.550 121.550 119.058 2.492 RESID 85 (D): HA 4.534 4.534 4.614 -0.080 RESID 85 (D): C 176.431 176.431 178.578 -2.147 RESID 85 (D): CA 54.424 54.424 55.725 -1.301 RESID 85 (D): CB 41.270 41.270 41.021 0.249 RESID 85 (D): H 8.307 8.307 8.175 0.132 RESID 86 (S): N 116.617 116.617 116.550 0.067 RESID 86 (S): HA 4.316 4.316 4.262 0.054 RESID 86 (S): C 174.590 174.590 174.178 0.412 RESID 86 (S): CA 58.797 58.797 60.487 -1.690 RESID 86 (S): CB 63.667 63.667 63.189 0.478 RESID 86 (S): H 8.231 8.231 8.046 0.185 RESID 87 (A): N 125.663 125.663 118.717 6.946 RESID 87 (A): HA 4.290 4.290 4.659 -0.369 RESID 87 (A): C 178.018 178.018 177.895 0.123 RESID 87 (A): CA 52.952 52.952 51.330 1.622 RESID 87 (A): CB 19.117 19.117 18.335 0.782 RESID 87 (A): H 8.312 8.312 8.060 0.252 RESID 88 (T): N 112.987 112.987 115.144 -2.157 RESID 88 (T): HA 4.221 4.221 4.155 0.066 RESID 88 (T): C 174.488 174.488 175.193 -0.705 RESID 88 (T): CA 62.115 62.115 65.250 -3.135 RESID 88 (T): CB 69.626 69.626 68.700 0.926 RESID 88 (T): H 7.997 7.997 7.562 0.435 RESID 89 (L): N 124.655 124.655 117.852 6.803 RESID 89 (L): HA 4.356 4.356 4.526 -0.170 RESID 89 (L): C 177.367 177.367 175.796 1.571 RESID 89 (L): CA 55.263 55.263 54.535 0.728 RESID 89 (L): CB 42.492 42.492 43.364 -0.872 RESID 89 (L): H 8.119 8.119 7.738 0.381 RESID 90 (T): N 115.527 115.527 110.202 5.325 RESID 90 (T): HA 4.261 4.261 4.067 0.194 RESID 90 (T): CA 61.707 61.707 63.623 -1.916 RESID 90 (T): CB 69.825 69.825 67.837 1.988 RESID 90 (T): H 8.086 8.086 8.108 -0.022 RESID 91 (K): N 123.923 123.923 115.687 8.236 RESID 91 (K): HA 4.293 4.293 4.459 -0.166 RESID 91 (K): C 175.949 175.949 176.035 -0.086 RESID 91 (K): CA 56.164 56.164 56.827 -0.662 RESID 91 (K): CB 33.259 33.259 32.483 0.776 RESID 91 (K): H 8.272 8.272 8.071 0.201 RESID 92 (D): N 122.237 122.237 121.304 0.933 RESID 92 (D): HA 4.510 4.510 4.688 -0.178 RESID 92 (D): C 174.733 174.733 176.944 -2.211 RESID 92 (D): CA 54.535 54.535 53.938 0.597 RESID 92 (D): CB 41.111 41.111 41.980 -0.869 RESID 92 (D): H 8.340 8.340 8.200 0.140 N HA C CA CB H RESID 3 (T): -4.127 -0.009 0.416 -0.786 ----- -0.561 RESID 4 (K): 0.122 0.170 -0.396 1.151 1.659 0.380 RESID 5 (E): -0.211 0.059 0.762 1.058 -0.858 0.191 RESID 6 (Q): 4.078 -0.154 0.126 0.462 0.683 0.171 RESID 7 (V): -0.769 -0.550 -0.237 0.548 0.592 0.100 RESID 8 (E): -2.749 -0.311 -4.481 -0.109 0.979 0.277 RESID 9 (A): 3.673 0.284 -1.478 0.829 ----- 0.726 RESID 10 (S): 0.810 0.156 -1.492 -0.152 ----- 0.377 RESID 11 (L): -3.075 -0.288 0.370 0.089 0.950 -0.454 RESID 12 (T): 2.472 -0.463 0.562 0.918 0.350 0.725 RESID 13 (S): -1.501 -0.304 1.079 -0.159 -0.541 0.460 RESID 14 (K): -3.355 0.033 0.618 -0.316 0.625 -0.224 RESID 15 (L): -3.733 -0.074 ----- -0.927 -1.702 -0.172 RESID 16 (K): -0.094 -0.089 ----- 0.060 ----- -0.109 RESID 17 (P): ----- ----- 1.713 -0.351 2.427 ----- RESID 18 (I): -4.291 0.055 -1.282 -0.613 0.636 0.015 RESID 19 (H): -2.450 -0.257 -1.114 0.852 1.643 -0.876 RESID 20 (L): 1.564 -0.808 -2.046 -0.061 0.636 -0.323 RESID 21 (E): 0.042 -0.045 -0.830 0.248 1.845 0.407 RESID 22 (V): 7.534 -0.206 -0.150 1.378 0.123 1.005 RESID 23 (I): 1.697 0.045 -0.045 0.434 3.051 1.098 RESID 24 (D): -2.332 -0.374 -0.079 -1.639 0.357 0.205 RESID 25 (I): 1.688 0.033 -0.220 0.285 -1.254 -0.158 RESID 26 (S): 3.962 -0.341 0.734 -0.413 -0.368 0.266 RESID 27 (G): 2.528 ----- 2.064 0.467 ----- 0.546 RESID 28 (G): -1.773 ----- 2.625 0.143 ----- -0.632 RESID 29 (C): -1.587 -0.026 ----- -0.664 0.647 -0.897 RESID 30 (G): 3.922 ----- -0.482 2.182 ----- 0.681 RESID 31 (S): -4.543 0.804 0.955 -1.056 1.596 0.305 RESID 32 (S): -6.056 0.053 3.755 0.170 -3.328 -1.188 RESID 33 (F): -3.630 0.397 -1.060 0.992 2.432 -1.056 RESID 34 (E): -1.667 0.681 -0.724 -0.812 4.347 0.982 RESID 35 (V): -2.072 0.341 -0.509 -0.134 2.136 -0.089 RESID 36 (E): -1.983 0.320 -0.383 -0.187 1.355 0.480 RESID 37 (V): -5.793 -0.336 -1.893 -0.820 0.340 -0.732 RESID 38 (V): -0.145 -0.124 1.063 -1.076 1.922 -0.120 RESID 39 (S): -1.906 0.106 1.509 0.023 -0.870 0.400 RESID 40 (E): 10.102 0.096 0.381 -0.153 0.591 0.896 RESID 41 (Q): -0.029 -0.153 0.985 0.151 -0.018 0.243 RESID 42 (F): -2.569 -0.218 0.695 -0.372 -1.413 -0.894 RESID 43 (E): -1.490 -0.552 ----- 2.075 0.291 -0.008 RESID 44 (G): -2.871 ----- -0.058 -0.629 ----- 0.048 RESID 45 (K): -1.134 0.140 1.537 -1.334 -0.396 0.500 RESID 46 (R): 3.531 -0.118 ----- 0.279 ----- 0.612 RESID 47 (L): -1.156 0.051 -0.094 2.109 ----- -0.641 RESID 48 (L): -2.010 -0.414 0.649 0.348 ----- 0.529 RESID 49 (E): -0.647 0.084 -1.613 -0.669 ----- -0.979 RESID 50 (R): -0.154 -0.350 ----- -0.566 -1.095 -0.421 RESID 51 (H): -0.909 -0.400 -1.194 ----- ----- 0.178 RESID 52 (R): 2.555 0.095 1.876 1.041 -0.667 -0.292 RESID 53 (M): 1.179 -0.460 1.715 2.574 1.674 0.620 RESID 54 (V): 0.806 -0.174 -1.570 0.376 -0.597 -0.428 RESID 55 (N): -0.393 -0.503 1.749 1.966 0.515 -0.389 RESID 56 (A): -1.592 -0.071 1.935 0.048 0.167 0.811 RESID 57 (A): 2.384 -0.382 0.193 0.428 -0.805 -0.017 RESID 58 (L): 0.406 -0.043 -1.069 -2.156 -0.564 -0.119 RESID 59 (E): -1.813 -0.217 ----- 0.155 0.346 -1.208 RESID 60 (E): -1.688 -0.059 0.858 -0.334 1.088 -0.072 RESID 61 (E): 1.511 -0.210 0.885 1.718 -0.668 0.862 RESID 62 (M): -1.631 0.164 ----- -1.311 -2.130 0.748 RESID 63 (K): 2.670 -0.074 -0.483 1.033 0.138 0.047 RESID 64 (E): -2.876 0.122 -1.335 -1.777 1.005 -0.129 RESID 65 (I): 6.612 -0.246 ----- 2.324 0.418 0.001 RESID 66 (H): 6.382 -0.059 ----- 1.661 -1.483 0.822 RESID 67 (A): 0.533 0.167 -0.708 -0.005 0.008 0.107 RESID 68 (L): 0.159 -0.223 -0.511 -1.038 -0.504 0.382 RESID 69 (S): -0.738 0.050 0.087 -1.992 -0.106 -0.148 RESID 70 (I): 0.488 -0.328 -0.355 0.293 -1.464 0.316 RESID 71 (K): 3.429 -0.075 0.122 0.962 1.031 0.579 RESID 72 (K): -6.332 -0.072 -0.100 0.235 2.324 -0.289 RESID 73 (A): 0.164 0.348 0.017 0.572 -2.392 0.185 RESID 74 (Q): -2.438 0.031 1.595 0.345 1.291 -0.043 RESID 75 (T): -4.081 -0.025 ----- 0.709 ----- 0.565 RESID 76 (P): ----- ----- 0.167 1.153 0.169 ----- RESID 77 (Q): -1.403 -0.154 -1.025 -0.117 0.561 -0.101 RESID 78 (Q): -2.666 -0.195 -0.864 -0.877 1.940 -0.599 RESID 79 (W): 0.739 -0.108 -1.663 -0.512 1.498 -0.669 RESID 80 (K): 1.895 0.049 ----- -5.709 ----- -0.355 RESID 82 (P): ----- ----- 0.872 -0.055 0.171 ----- RESID 83 (S): -2.018 -0.159 0.433 -0.248 0.618 0.111 RESID 84 (Q): 3.347 -0.115 0.222 -0.149 0.375 0.632 RESID 85 (D): 2.492 -0.080 -2.147 -1.301 0.249 0.132 RESID 86 (S): 0.067 0.054 0.412 -1.690 0.478 0.185 RESID 87 (A): 6.946 -0.369 0.123 1.622 0.782 0.252 RESID 88 (T): -2.157 0.066 -0.705 -3.135 0.926 0.435 RESID 89 (L): 6.803 -0.170 1.571 0.728 -0.872 0.381 RESID 90 (T): 5.325 0.194 ----- -1.916 1.988 -0.022 RESID 91 (K): 8.236 -0.166 -0.086 -0.662 0.776 0.201 RESID 92 (D): 0.933 -0.178 -2.211 0.597 -0.869 0.140 DATA CS_STAT_INFO N RMS: 3.317 ppm Count: 87 Average Difference: -0.045 +/- 3.336 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 90 Average Difference: 0.073 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.273 ppm Count: 77 Average Difference: -0.009 +/- 1.281 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 89 Average Difference: 0.005 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 75 Average Difference: -0.367 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 87 Average Difference: -0.069 +/- 0.526 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 124.712 -4.250 RESID 2 (V): HA 4.508 4.508 4.636 -0.128 RESID 2 (V): C 174.797 174.797 174.141 0.656 RESID 2 (V): CA 61.285 61.285 61.573 -0.288 RESID 2 (V): CB 33.821 33.821 35.139 -1.317 RESID 2 (V): H 8.729 8.729 8.461 0.268 RESID 3 (T): N 113.531 113.531 116.367 -2.836 RESID 3 (T): HA 4.794 4.794 4.802 -0.008 RESID 3 (T): C 175.419 175.419 174.805 0.614 RESID 3 (T): CA 59.466 59.466 59.966 -0.500 RESID 3 (T): H 7.740 7.740 8.293 -0.553 RESID 4 (K): N 121.981 121.981 121.007 0.974 RESID 4 (K): HA 3.437 3.437 3.365 0.072 RESID 4 (K): C 177.186 177.186 177.452 -0.266 RESID 4 (K): CA 59.716 59.716 58.939 0.777 RESID 4 (K): CB 33.210 33.210 32.051 1.159 RESID 4 (K): H 9.168 9.168 8.930 0.238 RESID 5 (E): N 117.723 117.723 117.119 0.604 RESID 5 (E): HA 4.052 4.052 4.113 -0.061 RESID 5 (E): C 179.351 179.351 178.613 0.738 RESID 5 (E): CA 60.508 60.508 58.956 1.552 RESID 5 (E): CB 28.394 28.394 29.007 -0.613 RESID 5 (E): H 8.835 8.835 8.667 0.168 RESID 6 (Q): N 122.133 122.133 118.694 3.439 RESID 6 (Q): HA 4.009 4.009 4.181 -0.172 RESID 6 (Q): C 178.109 178.109 178.039 0.070 RESID 6 (Q): CA 58.878 58.878 58.263 0.615 RESID 6 (Q): CB 28.873 28.873 27.956 0.917 RESID 6 (Q): H 7.867 7.867 7.750 0.117 RESID 7 (V): N 120.130 120.130 121.443 -1.313 RESID 7 (V): HA 3.137 3.137 3.559 -0.422 RESID 7 (V): C 177.807 177.807 178.010 -0.203 RESID 7 (V): CA 66.513 66.513 66.726 -0.213 RESID 7 (V): CB 31.241 31.241 31.069 0.172 RESID 7 (V): H 7.447 7.447 7.232 0.215 RESID 8 (E): N 117.342 117.342 120.384 -3.042 RESID 8 (E): HA 3.570 3.570 3.844 -0.274 RESID 8 (E): C 174.166 174.166 177.985 -3.819 RESID 8 (E): CA 59.699 59.699 59.725 -0.026 RESID 8 (E): CB 29.844 29.844 29.059 0.785 RESID 8 (E): H 8.529 8.529 8.209 0.320 RESID 9 (A): N 124.344 124.344 119.831 4.513 RESID 9 (A): HA 4.420 4.420 4.316 0.104 RESID 9 (A): C 177.996 177.996 179.645 -1.649 RESID 9 (A): CA 55.523 55.523 54.432 1.091 RESID 9 (A): H 8.301 8.301 7.487 0.814 RESID 10 (S): N 117.198 117.198 115.570 1.628 RESID 10 (S): HA 4.374 4.374 4.219 0.155 RESID 10 (S): C 175.219 175.219 176.669 -1.450 RESID 10 (S): CA 62.207 62.207 61.508 0.700 RESID 10 (S): H 8.303 8.303 7.683 0.620 RESID 11 (L): N 118.287 118.287 121.116 -2.829 RESID 11 (L): HA 3.814 3.814 4.106 -0.291 RESID 11 (L): C 179.247 179.247 178.974 0.273 RESID 11 (L): CA 58.209 58.209 57.838 0.371 RESID 11 (L): CB 42.528 42.528 41.586 0.942 RESID 11 (L): H 7.973 7.973 8.600 -0.627 RESID 12 (T): N 116.416 116.416 114.214 2.202 RESID 12 (T): HA 3.530 3.530 3.932 -0.402 RESID 12 (T): C 176.464 176.464 176.002 0.462 RESID 12 (T): CA 67.016 67.016 66.577 0.439 RESID 12 (T): CB 68.586 68.586 68.407 0.179 RESID 12 (T): H 8.440 8.440 7.764 0.676 RESID 13 (S): N 115.144 115.144 116.485 -1.341 RESID 13 (S): HA 4.105 4.105 4.390 -0.285 RESID 13 (S): C 176.285 176.285 175.588 0.697 RESID 13 (S): CA 61.032 61.032 60.616 0.416 RESID 13 (S): CB 63.045 63.045 63.319 -0.274 RESID 13 (S): H 8.022 8.022 7.681 0.341 RESID 14 (K): N 116.028 116.028 119.227 -3.199 RESID 14 (K): HA 4.310 4.310 4.215 0.096 RESID 14 (K): C 178.041 178.041 177.934 0.107 RESID 14 (K): CA 57.842 57.842 58.533 -0.691 RESID 14 (K): CB 33.857 33.857 33.014 0.843 RESID 14 (K): H 7.466 7.466 7.946 -0.480 RESID 15 (L): N 114.405 114.405 116.804 -2.399 RESID 15 (L): HA 4.419 4.419 4.363 0.056 RESID 15 (L): CA 53.924 53.924 53.681 0.243 RESID 15 (L): CB 42.360 42.360 43.691 -1.331 RESID 15 (L): H 7.842 7.842 8.087 -0.245 RESID 16 (K): N 116.513 116.513 116.770 -0.257 RESID 16 (K): HA 4.120 4.120 4.261 -0.141 RESID 16 (K): CA 56.297 56.297 56.478 -0.181 RESID 16 (K): H 7.421 7.421 7.489 -0.068 RESID 17 (P): C 177.159 177.159 175.419 1.740 RESID 17 (P): CA 62.895 62.895 63.302 -0.407 RESID 17 (P): CB 33.307 33.307 30.456 2.851 RESID 18 (I): N 116.671 116.671 119.934 -3.263 RESID 18 (I): HA 4.294 4.294 4.010 0.284 RESID 18 (I): C 175.085 175.085 176.865 -1.780 RESID 18 (I): CA 61.027 61.027 62.257 -1.230 RESID 18 (I): CB 39.016 39.016 37.888 1.128 RESID 18 (I): H 7.917 7.917 8.166 -0.249 RESID 19 (H): N 117.574 117.574 116.153 1.421 RESID 19 (H): HA 4.442 4.442 4.714 -0.272 RESID 19 (H): C 171.727 171.727 172.691 -0.964 RESID 19 (H): CA 56.374 56.374 55.810 0.564 RESID 19 (H): CB 32.559 32.559 30.675 1.884 RESID 19 (H): H 6.968 6.968 7.796 -0.828 RESID 20 (L): N 128.803 128.803 126.616 2.187 RESID 20 (L): HA 4.806 4.806 5.159 -0.353 RESID 20 (L): C 173.636 173.636 175.743 -2.107 RESID 20 (L): CA 53.424 53.424 54.146 -0.722 RESID 20 (L): CB 45.564 45.564 44.887 0.677 RESID 20 (L): H 7.928 7.928 8.131 -0.203 RESID 21 (E): N 125.639 125.639 123.591 2.048 RESID 21 (E): HA 4.510 4.510 4.588 -0.078 RESID 21 (E): C 174.143 174.143 175.285 -1.142 RESID 21 (E): CA 55.709 55.709 55.449 0.260 RESID 21 (E): CB 33.593 33.593 32.228 1.365 RESID 21 (E): H 8.703 8.703 8.222 0.481 RESID 22 (V): N 126.675 126.675 120.955 5.720 RESID 22 (V): HA 4.617 4.617 4.912 -0.295 RESID 22 (V): C 173.843 173.843 175.125 -1.282 RESID 22 (V): CA 61.359 61.359 59.977 1.382 RESID 22 (V): CB 33.671 33.671 33.240 0.431 RESID 22 (V): H 8.936 8.936 7.912 1.024 RESID 23 (I): N 126.078 126.078 124.844 1.234 RESID 23 (I): HA 4.473 4.473 4.408 0.065 RESID 23 (I): C 175.007 175.007 174.933 0.074 RESID 23 (I): CA 59.446 59.446 58.988 0.458 RESID 23 (I): CB 41.237 41.237 38.793 2.444 RESID 23 (I): H 9.099 9.099 8.235 0.864 RESID 24 (D): N 127.026 127.026 129.442 -2.416 RESID 24 (D): HA 4.610 4.610 5.106 -0.496 RESID 24 (D): C 176.888 176.888 176.541 0.347 RESID 24 (D): CA 53.864 53.864 54.876 -1.012 RESID 24 (D): CB 41.032 41.032 41.141 -0.109 RESID 24 (D): H 9.152 9.152 8.969 0.183 RESID 25 (I): N 123.148 123.148 127.329 -4.181 RESID 25 (I): HA 4.592 4.592 4.331 0.261 RESID 25 (I): C 175.765 175.765 176.128 -0.363 RESID 25 (I): CA 61.112 61.112 60.876 0.236 RESID 25 (I): CB 36.913 36.913 37.153 -0.240 RESID 25 (I): H 7.915 7.915 8.462 -0.547 RESID 26 (S): N 119.373 119.373 114.930 4.443 RESID 26 (S): HA 4.520 4.520 4.771 -0.251 RESID 26 (S): C 175.488 175.488 174.636 0.852 RESID 26 (S): CA 58.030 58.030 58.556 -0.526 RESID 26 (S): CB 64.605 64.605 65.153 -0.547 RESID 26 (S): H 9.175 9.175 8.899 0.276 RESID 27 (G): N 111.902 111.902 109.537 2.365 RESID 27 (G): C 175.418 175.418 173.300 2.118 RESID 27 (G): CA 46.435 46.435 45.781 0.654 RESID 27 (G): H 8.417 8.417 7.804 0.613 RESID 28 (G): N 106.936 106.936 107.239 -0.303 RESID 28 (G): C 177.627 177.627 175.456 2.171 RESID 28 (G): CA 45.628 45.628 45.801 -0.173 RESID 28 (G): H 7.864 7.864 8.374 -0.510 RESID 29 (C): N 116.829 116.829 118.030 -1.201 RESID 29 (C): HA 4.363 4.363 4.403 -0.040 RESID 29 (C): CA 59.440 59.440 60.076 -0.636 RESID 29 (C): CB 27.858 27.858 26.467 1.391 RESID 29 (C): H 7.380 7.380 8.194 -0.814 RESID 30 (G): N 111.626 111.626 108.056 3.570 RESID 30 (G): C 173.383 173.383 174.027 -0.644 RESID 30 (G): CA 46.086 46.086 44.033 2.053 RESID 30 (G): H 8.965 8.965 8.207 0.758 RESID 31 (S): N 111.735 111.735 116.225 -4.490 RESID 31 (S): HA 4.639 4.639 3.893 0.746 RESID 31 (S): C 174.246 174.246 173.305 0.941 RESID 31 (S): CA 58.203 58.203 59.206 -1.003 RESID 31 (S): CB 64.459 64.459 62.947 1.512 RESID 31 (S): H 8.220 8.220 7.847 0.373 RESID 32 (S): N 116.259 116.259 122.831 -6.572 RESID 32 (S): HA 5.346 5.346 5.114 0.232 RESID 32 (S): C 176.363 176.363 172.799 3.564 RESID 32 (S): CA 57.400 57.400 57.224 0.176 RESID 32 (S): CB 62.866 62.866 65.114 -2.248 RESID 32 (S): H 7.253 7.253 8.357 -1.104 RESID 33 (F): N 118.533 118.533 124.219 -5.686 RESID 33 (F): HA 5.656 5.656 5.259 0.397 RESID 33 (F): C 174.163 174.163 175.304 -1.141 RESID 33 (F): CA 56.382 56.382 55.211 1.171 RESID 33 (F): CB 44.450 44.450 41.203 3.247 RESID 33 (F): H 7.995 7.995 9.057 -1.062 RESID 34 (E): N 122.301 122.301 123.817 -1.516 RESID 34 (E): HA 5.560 5.560 4.887 0.673 RESID 34 (E): C 175.902 175.902 175.847 0.055 RESID 34 (E): CA 54.376 54.376 55.181 -0.805 RESID 34 (E): CB 33.543 33.543 29.499 4.044 RESID 34 (E): H 9.436 9.436 8.822 0.614 RESID 35 (V): N 118.350 118.350 125.752 -7.402 RESID 35 (V): HA 5.369 5.369 4.579 0.790 RESID 35 (V): C 174.616 174.616 173.930 0.686 RESID 35 (V): CA 59.364 59.364 59.693 -0.329 RESID 35 (V): CB 36.178 36.178 34.438 1.740 RESID 35 (V): H 8.784 8.784 8.893 -0.109 RESID 36 (E): N 123.537 123.537 129.295 -5.758 RESID 36 (E): HA 4.969 4.969 4.701 0.268 RESID 36 (E): C 174.745 174.745 174.988 -0.243 RESID 36 (E): CA 55.191 55.191 54.957 0.234 RESID 36 (E): CB 33.086 33.086 31.644 1.442 RESID 36 (E): H 8.859 8.859 8.257 0.602 RESID 37 (V): N 120.272 120.272 127.246 -6.974 RESID 37 (V): HA 4.612 4.612 4.961 -0.349 RESID 37 (V): C 172.679 172.679 174.730 -2.051 RESID 37 (V): CA 60.290 60.290 60.883 -0.593 RESID 37 (V): CB 35.021 35.021 34.303 0.718 RESID 37 (V): H 8.497 8.497 9.179 -0.682 RESID 38 (V): N 127.971 127.971 128.338 -0.367 RESID 38 (V): HA 5.257 5.257 5.327 -0.070 RESID 38 (V): C 175.842 175.842 175.087 0.755 RESID 38 (V): CA 59.474 59.474 60.893 -1.419 RESID 38 (V): CB 33.115 33.115 32.648 0.468 RESID 38 (V): H 8.169 8.169 8.727 -0.558 RESID 39 (S): N 117.426 117.426 120.043 -2.617 RESID 39 (S): HA 4.821 4.821 4.858 -0.037 RESID 39 (S): C 175.323 175.323 174.578 0.745 RESID 39 (S): CA 55.888 55.888 56.245 -0.357 RESID 39 (S): CB 64.183 64.183 66.542 -2.359 RESID 39 (S): H 8.304 8.304 7.795 0.509 RESID 40 (E): N 131.571 131.571 120.601 10.970 RESID 40 (E): HA 4.119 4.119 4.324 -0.205 RESID 40 (E): C 177.887 177.887 177.076 0.811 RESID 40 (E): CA 58.681 58.681 58.247 0.434 RESID 40 (E): CB 29.630 29.630 29.215 0.415 RESID 40 (E): H 9.911 9.911 9.001 0.910 RESID 41 (Q): N 117.534 117.534 117.766 -0.232 RESID 41 (Q): HA 3.984 3.984 4.243 -0.259 RESID 41 (Q): C 176.391 176.391 175.027 1.364 RESID 41 (Q): CA 57.443 57.443 56.559 0.884 RESID 41 (Q): CB 27.903 27.903 28.053 -0.150 RESID 41 (Q): H 8.219 8.219 7.933 0.286 RESID 42 (F): N 113.224 113.224 116.205 -2.981 RESID 42 (F): HA 4.526 4.526 4.717 -0.191 RESID 42 (F): C 175.064 175.064 174.694 0.370 RESID 42 (F): CA 54.139 54.139 54.821 -0.682 RESID 42 (F): CB 37.636 37.636 39.418 -1.782 RESID 42 (F): H 6.894 6.894 7.432 -0.538 RESID 43 (E): N 121.136 121.136 122.282 -1.146 RESID 43 (E): HA 3.967 3.967 4.199 -0.232 RESID 43 (E): CA 58.361 58.361 56.726 1.635 RESID 43 (E): CB 29.234 29.234 27.887 1.347 RESID 43 (E): H 7.469 7.469 7.394 0.075 RESID 44 (G): N 114.819 114.819 113.509 1.310 RESID 44 (G): C 174.101 174.101 174.373 -0.272 RESID 44 (G): CA 45.625 45.625 45.980 -0.355 RESID 44 (G): H 9.014 9.014 8.385 0.629 RESID 45 (K): N 118.678 118.678 119.824 -1.146 RESID 45 (K): HA 4.689 4.689 4.601 0.088 RESID 45 (K): C 177.858 177.858 176.831 1.027 RESID 45 (K): CA 53.561 53.561 54.291 -0.730 RESID 45 (K): CB 33.441 33.441 33.750 -0.309 RESID 45 (K): H 7.932 7.932 7.797 0.135 RESID 46 (R): N 125.430 125.430 120.900 4.530 RESID 46 (R): HA 4.293 4.293 4.417 -0.124 RESID 46 (R): CA 55.779 55.779 55.053 0.726 RESID 46 (R): H 9.288 9.288 8.622 0.666 RESID 47 (L): N 124.205 124.205 123.717 0.488 RESID 47 (L): HA 3.702 3.702 3.517 0.185 RESID 47 (L): C 178.476 178.476 178.680 -0.204 RESID 47 (L): CA 60.689 60.689 58.224 2.465 RESID 47 (L): H 8.320 8.320 8.781 -0.461 RESID 48 (L): N 115.874 115.874 119.154 -3.280 RESID 48 (L): HA 3.772 3.772 4.108 -0.336 RESID 48 (L): C 179.985 179.985 178.390 1.595 RESID 48 (L): CA 58.623 58.623 57.958 0.665 RESID 48 (L): H 8.587 8.587 8.032 0.555 RESID 49 (E): N 118.216 118.216 118.524 -0.308 RESID 49 (E): HA 4.108 4.108 3.939 0.169 RESID 49 (E): C 177.944 177.944 179.499 -1.555 RESID 49 (E): CA 58.418 58.418 59.458 -1.040 RESID 49 (E): H 6.964 6.964 7.832 -0.868 RESID 50 (R): N 119.674 119.674 119.441 0.233 RESID 50 (R): HA 3.917 3.917 4.234 -0.317 RESID 50 (R): CA 59.074 59.074 59.626 -0.551 RESID 50 (R): CB 29.011 29.011 29.963 -0.952 RESID 50 (R): H 7.991 7.991 8.413 -0.422 RESID 51 (H): N 117.056 117.056 117.801 -0.745 RESID 51 (H): HA 3.996 3.996 4.414 -0.418 RESID 51 (H): C 176.638 176.638 177.845 -1.207 RESID 51 (H): H 8.294 8.294 8.130 0.164 RESID 52 (R): N 120.626 120.626 120.077 0.549 RESID 52 (R): HA 4.218 4.218 4.140 0.078 RESID 52 (R): C 179.014 179.014 177.591 1.423 RESID 52 (R): CA 59.992 59.992 58.966 1.026 RESID 52 (R): CB 29.559 29.559 30.226 -0.667 RESID 52 (R): H 8.001 8.001 8.300 -0.299 RESID 53 (M): N 119.087 119.087 117.869 1.218 RESID 53 (M): HA 4.006 4.006 4.449 -0.443 RESID 53 (M): C 179.286 179.286 177.916 1.370 RESID 53 (M): CA 59.404 59.404 58.176 1.228 RESID 53 (M): CB 34.976 34.976 33.547 1.429 RESID 53 (M): H 8.162 8.162 7.670 0.492 RESID 54 (V): N 120.886 120.886 120.048 0.838 RESID 54 (V): HA 3.425 3.425 3.739 -0.314 RESID 54 (V): C 176.296 176.296 177.862 -1.566 RESID 54 (V): CA 66.833 66.833 65.888 0.945 RESID 54 (V): CB 31.444 31.444 32.032 -0.588 RESID 54 (V): H 7.790 7.790 8.389 -0.599 RESID 55 (N): N 116.881 116.881 117.599 -0.718 RESID 55 (N): HA 4.013 4.013 4.503 -0.490 RESID 55 (N): C 178.422 178.422 176.687 1.735 RESID 55 (N): CA 57.129 57.129 55.199 1.931 RESID 55 (N): CB 38.867 38.867 38.444 0.423 RESID 55 (N): H 8.032 8.032 8.512 -0.480 RESID 56 (A): N 121.164 121.164 122.658 -1.494 RESID 56 (A): HA 4.083 4.083 4.149 -0.066 RESID 56 (A): C 180.700 180.700 178.744 1.956 RESID 56 (A): CA 54.600 54.600 54.506 0.094 RESID 56 (A): CB 18.262 18.262 18.230 0.032 RESID 56 (A): H 8.578 8.578 7.749 0.829 RESID 57 (A): N 121.156 121.156 119.528 1.628 RESID 57 (A): HA 4.032 4.032 4.392 -0.360 RESID 57 (A): C 177.240 177.240 177.465 -0.225 RESID 57 (A): CA 54.087 54.087 53.924 0.163 RESID 57 (A): CB 18.462 18.462 19.270 -0.808 RESID 57 (A): H 7.609 7.609 7.568 0.041 RESID 58 (L): N 116.065 116.065 116.429 -0.364 RESID 58 (L): HA 4.895 4.895 4.934 -0.039 RESID 58 (L): C 176.446 176.446 177.350 -0.904 RESID 58 (L): CA 52.521 52.521 54.770 -2.249 RESID 58 (L): CB 42.753 42.753 42.853 -0.100 RESID 58 (L): H 6.995 6.995 7.497 -0.502 RESID 59 (E): N 120.288 120.288 122.057 -1.769 RESID 59 (E): HA 3.774 3.774 3.989 -0.215 RESID 59 (E): CA 60.736 60.736 60.252 0.484 RESID 59 (E): CB 30.007 30.007 29.554 0.453 RESID 59 (E): H 7.034 7.034 8.243 -1.209 RESID 60 (E): N 116.322 116.322 117.887 -1.565 RESID 60 (E): HA 4.030 4.030 4.119 -0.089 RESID 60 (E): C 179.270 179.270 178.459 0.811 RESID 60 (E): CA 58.693 58.693 58.995 -0.302 RESID 60 (E): CB 29.316 29.316 28.287 1.029 RESID 60 (E): H 8.622 8.622 8.673 -0.051 RESID 61 (E): N 121.506 121.506 120.119 1.387 RESID 61 (E): HA 3.890 3.890 4.114 -0.224 RESID 61 (E): C 179.010 179.010 178.068 0.942 RESID 61 (E): CA 60.962 60.962 59.360 1.602 RESID 61 (E): CB 28.475 28.475 29.145 -0.670 RESID 61 (E): H 8.946 8.946 8.073 0.873 RESID 62 (M): N 116.213 116.213 118.309 -2.096 RESID 62 (M): HA 4.312 4.312 4.157 0.155 RESID 62 (M): CA 56.302 56.302 58.608 -2.306 RESID 62 (M): CB 30.553 30.553 32.782 -2.229 RESID 62 (M): H 8.693 8.693 8.034 0.659 RESID 63 (K): N 116.969 116.969 115.483 1.486 RESID 63 (K): HA 4.085 4.085 4.169 -0.084 RESID 63 (K): C 177.541 177.541 178.228 -0.687 RESID 63 (K): CA 58.728 58.728 57.738 0.990 RESID 63 (K): CB 32.525 32.525 32.052 0.473 RESID 63 (K): H 7.470 7.470 7.558 -0.088 RESID 64 (E): N 115.556 115.556 118.084 -2.528 RESID 64 (E): HA 4.465 4.465 4.374 0.091 RESID 64 (E): C 175.679 175.679 176.891 -1.212 RESID 64 (E): CA 55.603 55.603 56.663 -1.060 RESID 64 (E): CB 32.270 32.270 31.023 1.247 RESID 64 (E): H 7.773 7.773 7.744 0.029 RESID 65 (I): N 120.461 120.461 114.536 5.925 RESID 65 (I): HA 4.079 4.079 4.315 -0.236 RESID 65 (I): CA 61.708 61.708 59.856 1.852 RESID 65 (I): CB 40.082 40.082 39.823 0.259 RESID 65 (I): H 7.502 7.502 7.762 -0.260 RESID 66 (H): N 125.683 125.683 119.074 6.609 RESID 66 (H): HA 4.545 4.545 4.692 -0.147 RESID 66 (H): CA 57.683 57.683 55.349 2.334 RESID 66 (H): CB 30.277 30.277 32.323 -2.046 RESID 66 (H): H 9.196 9.196 7.955 1.241 RESID 67 (A): N 120.229 120.229 121.422 -1.193 RESID 67 (A): HA 4.424 4.424 4.327 0.097 RESID 67 (A): C 173.834 173.834 174.615 -0.781 RESID 67 (A): CA 52.149 52.149 51.922 0.227 RESID 67 (A): CB 21.441 21.441 20.410 1.030 RESID 67 (A): H 7.493 7.493 7.560 -0.067 RESID 68 (L): N 124.546 124.546 121.835 2.711 RESID 68 (L): HA 4.994 4.994 5.438 -0.444 RESID 68 (L): C 175.157 175.157 175.671 -0.514 RESID 68 (L): CA 53.191 53.191 53.666 -0.475 RESID 68 (L): CB 44.768 44.768 43.917 0.851 RESID 68 (L): H 8.557 8.557 8.398 0.159 RESID 69 (S): N 122.077 122.077 121.179 0.898 RESID 69 (S): HA 4.677 4.677 4.669 0.008 RESID 69 (S): C 173.548 173.548 173.377 0.171 RESID 69 (S): CA 55.803 55.803 57.471 -1.668 RESID 69 (S): CB 63.549 63.549 63.754 -0.205 RESID 69 (S): H 8.854 8.854 9.126 -0.272 RESID 70 (I): N 129.143 129.143 127.759 1.384 RESID 70 (I): HA 4.106 4.106 4.372 -0.266 RESID 70 (I): C 175.059 175.059 175.562 -0.503 RESID 70 (I): CA 60.633 60.633 60.615 0.018 RESID 70 (I): CB 36.427 36.427 37.774 -1.347 RESID 70 (I): H 8.922 8.922 8.527 0.395 RESID 71 (K): N 130.019 130.019 125.985 4.034 RESID 71 (K): HA 4.072 4.072 4.164 -0.092 RESID 71 (K): C 177.201 177.201 176.984 0.217 RESID 71 (K): CA 57.938 57.938 57.133 0.805 RESID 71 (K): CB 33.426 33.426 32.559 0.867 RESID 71 (K): H 8.676 8.676 8.089 0.587 RESID 72 (K): N 113.659 113.659 119.703 -6.044 RESID 72 (K): HA 4.475 4.475 4.535 -0.060 RESID 72 (K): C 174.013 174.013 173.989 0.024 RESID 72 (K): CA 55.964 55.964 55.862 0.102 RESID 72 (K): CB 37.694 37.694 35.592 2.102 RESID 72 (K): H 7.195 7.195 7.448 -0.253 RESID 73 (A): N 129.019 129.019 129.382 -0.363 RESID 73 (A): HA 5.202 5.202 4.597 0.605 RESID 73 (A): C 175.410 175.410 175.707 -0.297 RESID 73 (A): CA 50.948 50.948 50.484 0.464 RESID 73 (A): CB 17.688 17.688 19.059 -1.371 RESID 73 (A): H 8.847 8.847 8.759 0.088 RESID 74 (Q): N 120.993 120.993 123.762 -2.769 RESID 74 (Q): HA 4.846 4.846 4.716 0.130 RESID 74 (Q): C 175.603 175.603 174.578 1.025 RESID 74 (Q): CA 54.773 54.773 54.380 0.393 RESID 74 (Q): CB 34.955 34.955 33.379 1.577 RESID 74 (Q): H 8.398 8.398 8.917 -0.519 RESID 75 (T): N 111.917 111.917 116.444 -4.527 RESID 75 (T): HA 4.866 4.866 5.123 -0.257 RESID 75 (T): CA 59.600 59.600 58.040 1.560 RESID 75 (T): H 8.920 8.920 8.611 0.309 RESID 76 (P): C 177.659 177.659 177.106 0.553 RESID 76 (P): CA 66.443 66.443 65.281 1.162 RESID 76 (P): CB 31.876 31.876 31.561 0.315 RESID 77 (Q): N 114.329 114.329 116.879 -2.550 RESID 77 (Q): HA 4.066 4.066 4.203 -0.137 RESID 77 (Q): C 177.630 177.630 178.344 -0.714 RESID 77 (Q): CA 58.652 58.652 58.012 0.640 RESID 77 (Q): CB 28.238 28.238 27.902 0.336 RESID 77 (Q): H 8.481 8.481 7.736 0.745 RESID 78 (Q): N 116.831 116.831 118.071 -1.240 RESID 78 (Q): HA 4.093 4.093 4.292 -0.199 RESID 78 (Q): C 176.403 176.403 177.461 -1.058 RESID 78 (Q): CA 57.293 57.293 57.879 -0.586 RESID 78 (Q): CB 30.974 30.974 29.297 1.677 RESID 78 (Q): H 7.503 7.503 7.953 -0.450 RESID 79 (W): N 120.561 120.561 120.241 0.320 RESID 79 (W): HA 4.387 4.387 4.522 -0.135 RESID 79 (W): C 175.429 175.429 176.776 -1.347 RESID 79 (W): CA 58.561 58.561 59.123 -0.562 RESID 79 (W): CB 30.914 30.914 29.238 1.676 RESID 79 (W): H 7.668 7.668 8.293 -0.625 RESID 80 (K): N 120.883 120.883 118.848 2.035 RESID 80 (K): HA 4.200 4.200 4.230 -0.030 RESID 80 (K): CA 53.038 53.038 58.486 -5.448 RESID 80 (K): H 7.768 7.768 8.143 -0.375 RESID 82 (P): C 176.919 176.919 176.174 0.745 RESID 82 (P): CA 62.940 62.940 62.102 0.838 RESID 82 (P): CB 32.026 32.026 32.984 -0.958 RESID 83 (S): N 115.592 115.592 113.931 1.661 RESID 83 (S): HA 4.315 4.315 4.464 -0.149 RESID 83 (S): C 174.665 174.665 174.194 0.471 RESID 83 (S): CA 58.162 58.162 58.094 0.068 RESID 83 (S): CB 63.831 63.831 63.288 0.543 RESID 83 (S): H 8.264 8.264 8.427 -0.163 RESID 84 (Q): N 122.131 122.131 119.147 2.984 RESID 84 (Q): HA 4.289 4.289 4.391 -0.102 RESID 84 (Q): C 175.598 175.598 175.658 -0.060 RESID 84 (Q): CA 55.851 55.851 56.104 -0.253 RESID 84 (Q): CB 29.619 29.619 29.460 0.158 RESID 84 (Q): H 8.430 8.430 8.021 0.409 RESID 85 (D): N 121.550 121.550 121.276 0.274 RESID 85 (D): HA 4.534 4.534 4.522 0.012 RESID 85 (D): C 176.431 176.431 176.981 -0.550 RESID 85 (D): CA 54.424 54.424 56.417 -1.993 RESID 85 (D): CB 41.270 41.270 40.689 0.581 RESID 85 (D): H 8.307 8.307 8.794 -0.487 RESID 86 (S): N 116.617 116.617 114.354 2.263 RESID 86 (S): HA 4.316 4.316 4.397 -0.081 RESID 86 (S): C 174.590 174.590 176.487 -1.897 RESID 86 (S): CA 58.797 58.797 59.475 -0.678 RESID 86 (S): CB 63.667 63.667 63.188 0.479 RESID 86 (S): H 8.231 8.231 7.871 0.360 RESID 87 (A): N 125.663 125.663 122.124 3.539 RESID 87 (A): HA 4.290 4.290 4.454 -0.164 RESID 87 (A): C 178.018 178.018 178.626 -0.608 RESID 87 (A): CA 52.952 52.952 54.161 -1.209 RESID 87 (A): CB 19.117 19.117 18.519 0.598 RESID 87 (A): H 8.312 8.312 8.018 0.294 RESID 88 (T): N 112.987 112.987 114.202 -1.215 RESID 88 (T): HA 4.221 4.221 4.273 -0.052 RESID 88 (T): C 174.488 174.488 175.002 -0.514 RESID 88 (T): CA 62.115 62.115 65.698 -3.583 RESID 88 (T): CB 69.626 69.626 68.740 0.886 RESID 88 (T): H 7.997 7.997 7.542 0.455 RESID 89 (L): N 124.655 124.655 120.998 3.657 RESID 89 (L): HA 4.356 4.356 4.433 -0.077 RESID 89 (L): C 177.367 177.367 178.017 -0.650 RESID 89 (L): CA 55.263 55.263 56.839 -1.576 RESID 89 (L): CB 42.492 42.492 42.007 0.485 RESID 89 (L): H 8.119 8.119 7.727 0.392 RESID 90 (T): N 115.527 115.527 113.957 1.570 RESID 90 (T): HA 4.261 4.261 4.120 0.141 RESID 90 (T): CA 61.707 61.707 65.237 -3.530 RESID 90 (T): CB 69.825 69.825 68.815 1.010 RESID 90 (T): H 8.086 8.086 7.730 0.356 RESID 91 (K): N 123.923 123.923 119.042 4.881 RESID 91 (K): HA 4.293 4.293 4.448 -0.155 RESID 91 (K): C 175.949 175.949 175.074 0.875 RESID 91 (K): CA 56.164 56.164 55.941 0.224 RESID 91 (K): CB 33.259 33.259 33.304 -0.045 RESID 91 (K): H 8.272 8.272 7.727 0.545 RESID 92 (D): N 122.237 122.237 116.644 5.593 RESID 92 (D): HA 4.510 4.510 4.298 0.212 RESID 92 (D): C 174.733 174.733 175.611 -0.878 RESID 92 (D): CA 54.535 54.535 54.659 -0.124 RESID 92 (D): CB 41.111 41.111 39.173 1.938 RESID 92 (D): H 8.340 8.340 7.922 0.418 N HA C CA CB H RESID 3 (T): -2.836 -0.008 0.614 -0.500 ----- -0.553 RESID 4 (K): 0.974 0.072 -0.266 0.777 1.159 0.238 RESID 5 (E): 0.604 -0.061 0.738 1.552 -0.613 0.168 RESID 6 (Q): 3.439 -0.172 0.070 0.615 0.917 0.117 RESID 7 (V): -1.313 -0.422 -0.203 -0.213 0.172 0.215 RESID 8 (E): -3.042 -0.274 -3.819 -0.026 0.785 0.320 RESID 9 (A): 4.513 0.104 -1.649 1.091 ----- 0.814 RESID 10 (S): 1.628 0.155 -1.450 0.700 ----- 0.620 RESID 11 (L): -2.829 -0.291 0.273 0.371 0.942 -0.627 RESID 12 (T): 2.202 -0.402 0.462 0.439 0.179 0.676 RESID 13 (S): -1.341 -0.285 0.697 0.416 -0.274 0.341 RESID 14 (K): -3.199 0.096 0.107 -0.691 0.843 -0.480 RESID 15 (L): -2.399 0.056 ----- 0.243 -1.331 -0.245 RESID 16 (K): -0.257 -0.141 ----- -0.181 ----- -0.068 RESID 17 (P): ----- ----- 1.740 -0.407 2.851 ----- RESID 18 (I): -3.263 0.284 -1.780 -1.230 1.128 -0.249 RESID 19 (H): 1.421 -0.272 -0.964 0.564 1.884 -0.828 RESID 20 (L): 2.187 -0.353 -2.107 -0.722 0.677 -0.203 RESID 21 (E): 2.048 -0.078 -1.142 0.260 1.365 0.481 RESID 22 (V): 5.720 -0.295 -1.282 1.382 0.431 1.024 RESID 23 (I): 1.234 0.065 0.074 0.458 2.444 0.864 RESID 24 (D): -2.416 -0.496 0.347 -1.012 -0.109 0.183 RESID 25 (I): -4.181 0.261 -0.363 0.236 -0.240 -0.547 RESID 26 (S): 4.443 -0.251 0.852 -0.526 -0.547 0.276 RESID 27 (G): 2.365 ----- 2.118 0.654 ----- 0.613 RESID 28 (G): -0.303 ----- 2.171 -0.173 ----- -0.510 RESID 29 (C): -1.201 -0.040 ----- -0.636 1.391 -0.814 RESID 30 (G): 3.570 ----- -0.644 2.053 ----- 0.758 RESID 31 (S): -4.490 0.746 0.941 -1.003 1.512 0.373 RESID 32 (S): -6.572 0.232 3.564 0.176 -2.248 -1.104 RESID 33 (F): -5.686 0.397 -1.141 1.171 3.247 -1.062 RESID 34 (E): -1.516 0.673 0.055 -0.805 4.044 0.614 RESID 35 (V): -7.402 0.790 0.686 -0.329 1.740 -0.109 RESID 36 (E): -5.758 0.268 -0.243 0.234 1.442 0.602 RESID 37 (V): -6.974 -0.349 -2.051 -0.593 0.718 -0.682 RESID 38 (V): -0.367 -0.070 0.755 -1.419 0.468 -0.558 RESID 39 (S): -2.617 -0.037 0.745 -0.357 -2.359 0.509 RESID 40 (E): 10.970 -0.205 0.811 0.434 0.415 0.910 RESID 41 (Q): -0.232 -0.259 1.364 0.884 -0.150 0.286 RESID 42 (F): -2.981 -0.191 0.370 -0.682 -1.782 -0.538 RESID 43 (E): -1.146 -0.232 ----- 1.635 1.347 0.075 RESID 44 (G): 1.310 ----- -0.272 -0.355 ----- 0.629 RESID 45 (K): -1.146 0.088 1.027 -0.730 -0.309 0.135 RESID 46 (R): 4.530 -0.124 ----- 0.726 ----- 0.666 RESID 47 (L): 0.488 0.185 -0.204 2.465 ----- -0.461 RESID 48 (L): -3.280 -0.336 1.595 0.665 ----- 0.555 RESID 49 (E): -0.308 0.169 -1.555 -1.040 ----- -0.868 RESID 50 (R): 0.233 -0.317 ----- -0.551 -0.952 -0.422 RESID 51 (H): -0.745 -0.418 -1.207 ----- ----- 0.164 RESID 52 (R): 0.549 0.078 1.423 1.026 -0.667 -0.299 RESID 53 (M): 1.218 -0.443 1.370 1.228 1.429 0.492 RESID 54 (V): 0.838 -0.314 -1.566 0.945 -0.588 -0.599 RESID 55 (N): -0.718 -0.490 1.735 1.931 0.423 -0.480 RESID 56 (A): -1.494 -0.066 1.956 0.094 0.032 0.829 RESID 57 (A): 1.628 -0.360 -0.225 0.163 -0.808 0.041 RESID 58 (L): -0.364 -0.039 -0.904 -2.249 -0.100 -0.502 RESID 59 (E): -1.769 -0.215 ----- 0.484 0.453 -1.209 RESID 60 (E): -1.565 -0.089 0.811 -0.302 1.029 -0.051 RESID 61 (E): 1.387 -0.224 0.942 1.602 -0.670 0.873 RESID 62 (M): -2.096 0.155 ----- -2.306 -2.229 0.659 RESID 63 (K): 1.486 -0.084 -0.687 0.990 0.473 -0.088 RESID 64 (E): -2.528 0.091 -1.212 -1.060 1.247 0.029 RESID 65 (I): 5.925 -0.236 ----- 1.852 0.259 -0.260 RESID 66 (H): 6.609 -0.147 ----- 2.334 -2.046 1.241 RESID 67 (A): -1.193 0.097 -0.781 0.227 1.030 -0.067 RESID 68 (L): 2.711 -0.444 -0.514 -0.475 0.851 0.159 RESID 69 (S): 0.898 0.008 0.171 -1.668 -0.205 -0.272 RESID 70 (I): 1.384 -0.266 -0.503 0.018 -1.347 0.395 RESID 71 (K): 4.034 -0.092 0.217 0.805 0.867 0.587 RESID 72 (K): -6.044 -0.060 0.024 0.102 2.102 -0.253 RESID 73 (A): -0.363 0.605 -0.297 0.464 -1.371 0.088 RESID 74 (Q): -2.769 0.130 1.025 0.393 1.577 -0.519 RESID 75 (T): -4.527 -0.257 ----- 1.560 ----- 0.309 RESID 76 (P): ----- ----- 0.553 1.162 0.315 ----- RESID 77 (Q): -2.550 -0.137 -0.714 0.640 0.336 0.745 RESID 78 (Q): -1.240 -0.199 -1.058 -0.586 1.677 -0.450 RESID 79 (W): 0.320 -0.135 -1.347 -0.562 1.676 -0.625 RESID 80 (K): 2.035 -0.030 ----- -5.448 ----- -0.375 RESID 82 (P): ----- ----- 0.745 0.838 -0.958 ----- RESID 83 (S): 1.661 -0.149 0.471 0.068 0.543 -0.163 RESID 84 (Q): 2.984 -0.102 -0.060 -0.253 0.158 0.409 RESID 85 (D): 0.274 0.012 -0.550 -1.993 0.581 -0.487 RESID 86 (S): 2.263 -0.081 -1.897 -0.678 0.479 0.360 RESID 87 (A): 3.539 -0.164 -0.608 -1.209 0.598 0.294 RESID 88 (T): -1.215 -0.052 -0.514 -3.583 0.886 0.455 RESID 89 (L): 3.657 -0.077 -0.650 -1.576 0.485 0.392 RESID 90 (T): 1.570 0.141 ----- -3.530 1.010 0.356 RESID 91 (K): 4.881 -0.155 0.875 0.224 -0.045 0.545 RESID 92 (D): 5.593 0.212 -0.878 -0.124 1.938 0.418 DATA CS_STAT_INFO N RMS: 3.294 ppm Count: 87 Average Difference: 0.036 +/- 3.313 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 90 Average Difference: 0.063 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.188 ppm Count: 77 Average Difference: 0.028 +/- 1.195 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 89 Average Difference: 0.031 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 75 Average Difference: -0.417 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 87 Average Difference: -0.064 +/- 0.545 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 121.892 -1.430 RESID 2 (V): HA 4.508 4.508 4.401 0.107 RESID 2 (V): C 174.797 174.797 174.985 -0.188 RESID 2 (V): CA 61.285 61.285 62.607 -1.322 RESID 2 (V): CB 33.821 33.821 35.670 -1.849 RESID 2 (V): H 8.729 8.729 8.362 0.367 RESID 3 (T): N 113.531 113.531 119.105 -5.574 RESID 3 (T): HA 4.794 4.794 4.670 0.124 RESID 3 (T): C 175.419 175.419 175.117 0.302 RESID 3 (T): CA 59.466 59.466 60.166 -0.700 RESID 3 (T): H 7.740 7.740 8.378 -0.638 RESID 4 (K): N 121.981 121.981 126.926 -4.945 RESID 4 (K): HA 3.437 3.437 3.546 -0.109 RESID 4 (K): C 177.186 177.186 177.628 -0.442 RESID 4 (K): CA 59.716 59.716 58.744 0.972 RESID 4 (K): CB 33.210 33.210 32.443 0.767 RESID 4 (K): H 9.168 9.168 9.047 0.121 RESID 5 (E): N 117.723 117.723 118.199 -0.476 RESID 5 (E): HA 4.052 4.052 3.955 0.097 RESID 5 (E): C 179.351 179.351 178.703 0.648 RESID 5 (E): CA 60.508 60.508 59.166 1.342 RESID 5 (E): CB 28.394 28.394 29.562 -1.168 RESID 5 (E): H 8.835 8.835 7.840 0.995 RESID 6 (Q): N 122.133 122.133 118.121 4.012 RESID 6 (Q): HA 4.009 4.009 4.141 -0.132 RESID 6 (Q): C 178.109 178.109 177.894 0.215 RESID 6 (Q): CA 58.878 58.878 58.307 0.571 RESID 6 (Q): CB 28.873 28.873 28.096 0.776 RESID 6 (Q): H 7.867 7.867 7.684 0.183 RESID 7 (V): N 120.130 120.130 121.295 -1.165 RESID 7 (V): HA 3.137 3.137 3.631 -0.494 RESID 7 (V): C 177.807 177.807 178.028 -0.221 RESID 7 (V): CA 66.513 66.513 66.375 0.138 RESID 7 (V): CB 31.241 31.241 30.833 0.408 RESID 7 (V): H 7.447 7.447 7.272 0.175 RESID 8 (E): N 117.342 117.342 119.930 -2.588 RESID 8 (E): HA 3.570 3.570 3.912 -0.342 RESID 8 (E): C 174.166 174.166 178.471 -4.305 RESID 8 (E): CA 59.699 59.699 59.348 0.351 RESID 8 (E): CB 29.844 29.844 28.921 0.923 RESID 8 (E): H 8.529 8.529 8.002 0.527 RESID 9 (A): N 124.344 124.344 121.348 2.996 RESID 9 (A): HA 4.420 4.420 4.133 0.287 RESID 9 (A): C 177.996 177.996 179.570 -1.574 RESID 9 (A): CA 55.523 55.523 54.583 0.940 RESID 9 (A): H 8.301 8.301 7.555 0.746 RESID 10 (S): N 117.198 117.198 116.225 0.973 RESID 10 (S): HA 4.374 4.374 4.104 0.270 RESID 10 (S): C 175.219 175.219 176.238 -1.019 RESID 10 (S): CA 62.207 62.207 62.261 -0.054 RESID 10 (S): H 8.303 8.303 8.211 0.092 RESID 11 (L): N 118.287 118.287 120.897 -2.610 RESID 11 (L): HA 3.814 3.814 4.171 -0.357 RESID 11 (L): C 179.247 179.247 179.194 0.053 RESID 11 (L): CA 58.209 58.209 57.511 0.698 RESID 11 (L): CB 42.528 42.528 41.080 1.448 RESID 11 (L): H 7.973 7.973 7.720 0.253 RESID 12 (T): N 116.416 116.416 114.904 1.512 RESID 12 (T): HA 3.530 3.530 3.995 -0.465 RESID 12 (T): C 176.464 176.464 176.332 0.132 RESID 12 (T): CA 67.016 67.016 66.815 0.201 RESID 12 (T): CB 68.586 68.586 68.335 0.251 RESID 12 (T): H 8.440 8.440 7.797 0.643 RESID 13 (S): N 115.144 115.144 116.079 -0.935 RESID 13 (S): HA 4.105 4.105 4.407 -0.302 RESID 13 (S): C 176.285 176.285 175.780 0.505 RESID 13 (S): CA 61.032 61.032 61.186 -0.154 RESID 13 (S): CB 63.045 63.045 63.501 -0.456 RESID 13 (S): H 8.022 8.022 7.511 0.511 RESID 14 (K): N 116.028 116.028 119.434 -3.406 RESID 14 (K): HA 4.310 4.310 4.298 0.012 RESID 14 (K): C 178.041 178.041 177.183 0.858 RESID 14 (K): CA 57.842 57.842 57.522 0.320 RESID 14 (K): CB 33.857 33.857 33.100 0.757 RESID 14 (K): H 7.466 7.466 7.706 -0.240 RESID 15 (L): N 114.405 114.405 116.643 -2.238 RESID 15 (L): HA 4.419 4.419 4.466 -0.047 RESID 15 (L): CA 53.924 53.924 54.731 -0.807 RESID 15 (L): CB 42.360 42.360 43.438 -1.077 RESID 15 (L): H 7.842 7.842 7.805 0.037 RESID 16 (K): N 116.513 116.513 116.337 0.176 RESID 16 (K): HA 4.120 4.120 4.204 -0.084 RESID 16 (K): CA 56.297 56.297 56.262 0.035 RESID 16 (K): H 7.421 7.421 7.488 -0.067 RESID 17 (P): C 177.159 177.159 175.336 1.823 RESID 17 (P): CA 62.895 62.895 63.528 -0.632 RESID 17 (P): CB 33.307 33.307 30.464 2.843 RESID 18 (I): N 116.671 116.671 120.927 -4.256 RESID 18 (I): HA 4.294 4.294 4.154 0.140 RESID 18 (I): C 175.085 175.085 176.482 -1.397 RESID 18 (I): CA 61.027 61.027 61.918 -0.891 RESID 18 (I): CB 39.016 39.016 38.303 0.713 RESID 18 (I): H 7.917 7.917 8.264 -0.347 RESID 19 (H): N 117.574 117.574 119.877 -2.303 RESID 19 (H): HA 4.442 4.442 4.745 -0.303 RESID 19 (H): C 171.727 171.727 172.679 -0.952 RESID 19 (H): CA 56.374 56.374 55.301 1.073 RESID 19 (H): CB 32.559 32.559 30.383 2.176 RESID 19 (H): H 6.968 6.968 7.765 -0.797 RESID 20 (L): N 128.803 128.803 126.569 2.234 RESID 20 (L): HA 4.806 4.806 4.859 -0.053 RESID 20 (L): C 173.636 173.636 175.820 -2.184 RESID 20 (L): CA 53.424 53.424 54.031 -0.607 RESID 20 (L): CB 45.564 45.564 43.903 1.661 RESID 20 (L): H 7.928 7.928 8.301 -0.373 RESID 21 (E): N 125.639 125.639 124.638 1.001 RESID 21 (E): HA 4.510 4.510 4.565 -0.055 RESID 21 (E): C 174.143 174.143 174.743 -0.600 RESID 21 (E): CA 55.709 55.709 55.161 0.548 RESID 21 (E): CB 33.593 33.593 32.194 1.399 RESID 21 (E): H 8.703 8.703 8.277 0.426 RESID 22 (V): N 126.675 126.675 123.281 3.394 RESID 22 (V): HA 4.617 4.617 5.013 -0.396 RESID 22 (V): C 173.843 173.843 175.635 -1.792 RESID 22 (V): CA 61.359 61.359 60.935 0.424 RESID 22 (V): CB 33.671 33.671 32.967 0.704 RESID 22 (V): H 8.936 8.936 8.428 0.508 RESID 23 (I): N 126.078 126.078 126.252 -0.174 RESID 23 (I): HA 4.473 4.473 4.435 0.038 RESID 23 (I): C 175.007 175.007 175.115 -0.108 RESID 23 (I): CA 59.446 59.446 59.678 -0.232 RESID 23 (I): CB 41.237 41.237 41.401 -0.164 RESID 23 (I): H 9.099 9.099 8.474 0.625 RESID 24 (D): N 127.026 127.026 128.148 -1.122 RESID 24 (D): HA 4.610 4.610 4.721 -0.111 RESID 24 (D): C 176.888 176.888 176.912 -0.024 RESID 24 (D): CA 53.864 53.864 55.641 -1.777 RESID 24 (D): CB 41.032 41.032 41.316 -0.283 RESID 24 (D): H 9.152 9.152 9.008 0.144 RESID 25 (I): N 123.148 123.148 121.475 1.673 RESID 25 (I): HA 4.592 4.592 4.502 0.090 RESID 25 (I): C 175.765 175.765 176.341 -0.576 RESID 25 (I): CA 61.112 61.112 60.712 0.400 RESID 25 (I): CB 36.913 36.913 38.176 -1.263 RESID 25 (I): H 7.915 7.915 7.968 -0.053 RESID 26 (S): N 119.373 119.373 116.928 2.445 RESID 26 (S): HA 4.520 4.520 4.480 0.040 RESID 26 (S): C 175.488 175.488 175.897 -0.409 RESID 26 (S): CA 58.030 58.030 59.031 -1.001 RESID 26 (S): CB 64.605 64.605 65.129 -0.524 RESID 26 (S): H 9.175 9.175 8.847 0.328 RESID 27 (G): N 111.902 111.902 111.087 0.815 RESID 27 (G): C 175.418 175.418 175.566 -0.148 RESID 27 (G): CA 46.435 46.435 45.453 0.982 RESID 27 (G): H 8.417 8.417 8.563 -0.146 RESID 28 (G): N 106.936 106.936 109.881 -2.945 RESID 28 (G): C 177.627 177.627 175.313 2.314 RESID 28 (G): CA 45.628 45.628 43.860 1.768 RESID 28 (G): H 7.864 7.864 8.386 -0.522 RESID 29 (C): N 116.829 116.829 121.547 -4.718 RESID 29 (C): HA 4.363 4.363 4.220 0.143 RESID 29 (C): CA 59.440 59.440 60.750 -1.310 RESID 29 (C): CB 27.858 27.858 26.966 0.892 RESID 29 (C): H 7.380 7.380 7.914 -0.534 RESID 30 (G): N 111.626 111.626 106.710 4.916 RESID 30 (G): C 173.383 173.383 173.611 -0.228 RESID 30 (G): CA 46.086 46.086 45.305 0.781 RESID 30 (G): H 8.965 8.965 8.688 0.277 RESID 31 (S): N 111.735 111.735 114.604 -2.869 RESID 31 (S): HA 4.639 4.639 4.616 0.023 RESID 31 (S): C 174.246 174.246 173.479 0.767 RESID 31 (S): CA 58.203 58.203 55.634 2.569 RESID 31 (S): CB 64.459 64.459 64.302 0.157 RESID 31 (S): H 8.220 8.220 7.549 0.671 RESID 32 (S): N 116.259 116.259 115.911 0.348 RESID 32 (S): HA 5.346 5.346 4.251 1.095 RESID 32 (S): C 176.363 176.363 173.786 2.577 RESID 32 (S): CA 57.400 57.400 59.236 -1.836 RESID 32 (S): CB 62.866 62.866 62.598 0.268 RESID 32 (S): H 7.253 7.253 8.464 -1.211 RESID 33 (F): N 118.533 118.533 124.143 -5.610 RESID 33 (F): HA 5.656 5.656 4.768 0.888 RESID 33 (F): C 174.163 174.163 175.244 -1.081 RESID 33 (F): CA 56.382 56.382 56.650 -0.268 RESID 33 (F): CB 44.450 44.450 42.129 2.321 RESID 33 (F): H 7.995 7.995 8.941 -0.946 RESID 34 (E): N 122.301 122.301 122.283 0.018 RESID 34 (E): HA 5.560 5.560 4.929 0.631 RESID 34 (E): C 175.902 175.902 175.864 0.038 RESID 34 (E): CA 54.376 54.376 54.933 -0.557 RESID 34 (E): CB 33.543 33.543 30.466 3.077 RESID 34 (E): H 9.436 9.436 8.568 0.868 RESID 35 (V): N 118.350 118.350 127.429 -9.079 RESID 35 (V): HA 5.369 5.369 4.395 0.974 RESID 35 (V): C 174.616 174.616 174.245 0.371 RESID 35 (V): CA 59.364 59.364 60.637 -1.273 RESID 35 (V): CB 36.178 36.178 34.390 1.788 RESID 35 (V): H 8.784 8.784 8.358 0.426 RESID 36 (E): N 123.537 123.537 128.205 -4.668 RESID 36 (E): HA 4.969 4.969 4.724 0.245 RESID 36 (E): C 174.745 174.745 175.655 -0.910 RESID 36 (E): CA 55.191 55.191 55.039 0.152 RESID 36 (E): CB 33.086 33.086 30.738 2.348 RESID 36 (E): H 8.859 8.859 8.552 0.307 RESID 37 (V): N 120.272 120.272 119.973 0.299 RESID 37 (V): HA 4.612 4.612 5.623 -1.011 RESID 37 (V): C 172.679 172.679 174.939 -2.260 RESID 37 (V): CA 60.290 60.290 59.104 1.186 RESID 37 (V): CB 35.021 35.021 35.063 -0.042 RESID 37 (V): H 8.497 8.497 9.027 -0.530 RESID 38 (V): N 127.971 127.971 122.689 5.282 RESID 38 (V): HA 5.257 5.257 5.309 -0.052 RESID 38 (V): C 175.842 175.842 174.668 1.174 RESID 38 (V): CA 59.474 59.474 61.444 -1.970 RESID 38 (V): CB 33.115 33.115 32.968 0.147 RESID 38 (V): H 8.169 8.169 8.215 -0.046 RESID 39 (S): N 117.426 117.426 119.471 -2.045 RESID 39 (S): HA 4.821 4.821 4.754 0.067 RESID 39 (S): C 175.323 175.323 174.542 0.781 RESID 39 (S): CA 55.888 55.888 55.496 0.392 RESID 39 (S): CB 64.183 64.183 65.439 -1.256 RESID 39 (S): H 8.304 8.304 7.915 0.389 RESID 40 (E): N 131.571 131.571 123.289 8.282 RESID 40 (E): HA 4.119 4.119 4.057 0.062 RESID 40 (E): C 177.887 177.887 177.120 0.767 RESID 40 (E): CA 58.681 58.681 58.551 0.130 RESID 40 (E): CB 29.630 29.630 29.105 0.525 RESID 40 (E): H 9.911 9.911 9.017 0.894 RESID 41 (Q): N 117.534 117.534 117.399 0.135 RESID 41 (Q): HA 3.984 3.984 4.159 -0.175 RESID 41 (Q): C 176.391 176.391 175.205 1.186 RESID 41 (Q): CA 57.443 57.443 56.953 0.490 RESID 41 (Q): CB 27.903 27.903 28.040 -0.137 RESID 41 (Q): H 8.219 8.219 7.904 0.315 RESID 42 (F): N 113.224 113.224 115.654 -2.430 RESID 42 (F): HA 4.526 4.526 4.733 -0.207 RESID 42 (F): C 175.064 175.064 174.496 0.568 RESID 42 (F): CA 54.139 54.139 54.524 -0.385 RESID 42 (F): CB 37.636 37.636 38.843 -1.207 RESID 42 (F): H 6.894 6.894 7.631 -0.737 RESID 43 (E): N 121.136 121.136 121.435 -0.299 RESID 43 (E): HA 3.967 3.967 4.365 -0.398 RESID 43 (E): CA 58.361 58.361 55.692 2.669 RESID 43 (E): CB 29.234 29.234 28.944 0.290 RESID 43 (E): H 7.469 7.469 7.492 -0.023 RESID 44 (G): N 114.819 114.819 116.928 -2.109 RESID 44 (G): C 174.101 174.101 174.511 -0.410 RESID 44 (G): CA 45.625 45.625 46.175 -0.550 RESID 44 (G): H 9.014 9.014 8.424 0.590 RESID 45 (K): N 118.678 118.678 120.285 -1.607 RESID 45 (K): HA 4.689 4.689 4.597 0.092 RESID 45 (K): C 177.858 177.858 175.909 1.949 RESID 45 (K): CA 53.561 53.561 54.534 -0.973 RESID 45 (K): CB 33.441 33.441 34.078 -0.637 RESID 45 (K): H 7.932 7.932 7.488 0.444 RESID 46 (R): N 125.430 125.430 121.313 4.117 RESID 46 (R): HA 4.293 4.293 4.520 -0.227 RESID 46 (R): CA 55.779 55.779 54.317 1.462 RESID 46 (R): H 9.288 9.288 8.578 0.710 RESID 47 (L): N 124.205 124.205 124.726 -0.521 RESID 47 (L): HA 3.702 3.702 3.535 0.167 RESID 47 (L): C 178.476 178.476 178.256 0.220 RESID 47 (L): CA 60.689 60.689 58.525 2.164 RESID 47 (L): H 8.320 8.320 8.982 -0.662 RESID 48 (L): N 115.874 115.874 117.917 -2.043 RESID 48 (L): HA 3.772 3.772 4.146 -0.374 RESID 48 (L): C 179.985 179.985 179.538 0.447 RESID 48 (L): CA 58.623 58.623 57.544 1.079 RESID 48 (L): H 8.587 8.587 7.991 0.596 RESID 49 (E): N 118.216 118.216 118.523 -0.307 RESID 49 (E): HA 4.108 4.108 4.048 0.060 RESID 49 (E): C 177.944 177.944 179.550 -1.606 RESID 49 (E): CA 58.418 58.418 58.987 -0.569 RESID 49 (E): H 6.964 6.964 7.993 -1.029 RESID 50 (R): N 119.674 119.674 119.805 -0.131 RESID 50 (R): HA 3.917 3.917 4.264 -0.347 RESID 50 (R): CA 59.074 59.074 59.634 -0.560 RESID 50 (R): CB 29.011 29.011 30.093 -1.082 RESID 50 (R): H 7.991 7.991 8.233 -0.242 RESID 51 (H): N 117.056 117.056 117.905 -0.849 RESID 51 (H): HA 3.996 3.996 4.362 -0.366 RESID 51 (H): C 176.638 176.638 177.770 -1.132 RESID 51 (H): H 8.294 8.294 8.239 0.055 RESID 52 (R): N 120.626 120.626 119.074 1.552 RESID 52 (R): HA 4.218 4.218 4.175 0.043 RESID 52 (R): C 179.014 179.014 177.254 1.760 RESID 52 (R): CA 59.992 59.992 58.646 1.346 RESID 52 (R): CB 29.559 29.559 30.264 -0.705 RESID 52 (R): H 8.001 8.001 8.122 -0.121 RESID 53 (M): N 119.087 119.087 118.014 1.073 RESID 53 (M): HA 4.006 4.006 4.430 -0.424 RESID 53 (M): C 179.286 179.286 177.648 1.638 RESID 53 (M): CA 59.404 59.404 58.004 1.400 RESID 53 (M): CB 34.976 34.976 33.704 1.272 RESID 53 (M): H 8.162 8.162 7.502 0.660 RESID 54 (V): N 120.886 120.886 120.248 0.638 RESID 54 (V): HA 3.425 3.425 3.655 -0.230 RESID 54 (V): C 176.296 176.296 177.739 -1.443 RESID 54 (V): CA 66.833 66.833 66.377 0.456 RESID 54 (V): CB 31.444 31.444 32.191 -0.747 RESID 54 (V): H 7.790 7.790 8.113 -0.323 RESID 55 (N): N 116.881 116.881 118.123 -1.242 RESID 55 (N): HA 4.013 4.013 4.600 -0.587 RESID 55 (N): C 178.422 178.422 176.821 1.601 RESID 55 (N): CA 57.129 57.129 55.227 1.902 RESID 55 (N): CB 38.867 38.867 38.401 0.466 RESID 55 (N): H 8.032 8.032 8.455 -0.423 RESID 56 (A): N 121.164 121.164 121.926 -0.762 RESID 56 (A): HA 4.083 4.083 4.098 -0.015 RESID 56 (A): C 180.700 180.700 178.413 2.287 RESID 56 (A): CA 54.600 54.600 54.588 0.012 RESID 56 (A): CB 18.262 18.262 18.350 -0.088 RESID 56 (A): H 8.578 8.578 7.640 0.938 RESID 57 (A): N 121.156 121.156 118.867 2.289 RESID 57 (A): HA 4.032 4.032 4.414 -0.382 RESID 57 (A): C 177.240 177.240 176.871 0.369 RESID 57 (A): CA 54.087 54.087 53.722 0.365 RESID 57 (A): CB 18.462 18.462 18.988 -0.526 RESID 57 (A): H 7.609 7.609 7.509 0.100 RESID 58 (L): N 116.065 116.065 115.016 1.049 RESID 58 (L): HA 4.895 4.895 4.583 0.312 RESID 58 (L): C 176.446 176.446 177.355 -0.909 RESID 58 (L): CA 52.521 52.521 55.281 -2.760 RESID 58 (L): CB 42.753 42.753 43.398 -0.645 RESID 58 (L): H 6.995 6.995 7.696 -0.701 RESID 59 (E): N 120.288 120.288 121.755 -1.467 RESID 59 (E): HA 3.774 3.774 4.082 -0.308 RESID 59 (E): CA 60.736 60.736 59.457 1.279 RESID 59 (E): CB 30.007 30.007 29.062 0.945 RESID 59 (E): H 7.034 7.034 8.266 -1.232 RESID 60 (E): N 116.322 116.322 118.153 -1.831 RESID 60 (E): HA 4.030 4.030 4.114 -0.084 RESID 60 (E): C 179.270 179.270 178.394 0.876 RESID 60 (E): CA 58.693 58.693 59.047 -0.354 RESID 60 (E): CB 29.316 29.316 28.565 0.751 RESID 60 (E): H 8.622 8.622 8.590 0.032 RESID 61 (E): N 121.506 121.506 119.406 2.100 RESID 61 (E): HA 3.890 3.890 4.107 -0.217 RESID 61 (E): C 179.010 179.010 178.666 0.344 RESID 61 (E): CA 60.962 60.962 59.363 1.599 RESID 61 (E): CB 28.475 28.475 29.060 -0.585 RESID 61 (E): H 8.946 8.946 8.277 0.669 RESID 62 (M): N 116.213 116.213 116.985 -0.772 RESID 62 (M): HA 4.312 4.312 4.158 0.154 RESID 62 (M): CA 56.302 56.302 58.669 -2.367 RESID 62 (M): CB 30.553 30.553 32.690 -2.137 RESID 62 (M): H 8.693 8.693 8.064 0.629 RESID 63 (K): N 116.969 116.969 115.880 1.089 RESID 63 (K): HA 4.085 4.085 4.120 -0.035 RESID 63 (K): C 177.541 177.541 177.877 -0.336 RESID 63 (K): CA 58.728 58.728 58.138 0.590 RESID 63 (K): CB 32.525 32.525 32.393 0.132 RESID 63 (K): H 7.470 7.470 7.505 -0.035 RESID 64 (E): N 115.556 115.556 117.920 -2.364 RESID 64 (E): HA 4.465 4.465 4.388 0.077 RESID 64 (E): C 175.679 175.679 176.888 -1.209 RESID 64 (E): CA 55.603 55.603 56.866 -1.263 RESID 64 (E): CB 32.270 32.270 31.618 0.652 RESID 64 (E): H 7.773 7.773 7.774 -0.001 RESID 65 (I): N 120.461 120.461 114.347 6.114 RESID 65 (I): HA 4.079 4.079 4.721 -0.642 RESID 65 (I): CA 61.708 61.708 59.876 1.833 RESID 65 (I): CB 40.082 40.082 39.907 0.174 RESID 65 (I): H 7.502 7.502 7.733 -0.231 RESID 66 (H): N 125.683 125.683 119.994 5.689 RESID 66 (H): HA 4.545 4.545 4.470 0.075 RESID 66 (H): CA 57.683 57.683 57.248 0.435 RESID 66 (H): CB 30.277 30.277 31.449 -1.172 RESID 66 (H): H 9.196 9.196 8.082 1.114 RESID 67 (A): N 120.229 120.229 117.976 2.253 RESID 67 (A): HA 4.424 4.424 4.407 0.017 RESID 67 (A): C 173.834 173.834 174.751 -0.917 RESID 67 (A): CA 52.149 52.149 51.654 0.495 RESID 67 (A): CB 21.441 21.441 20.617 0.824 RESID 67 (A): H 7.493 7.493 7.936 -0.443 RESID 68 (L): N 124.546 124.546 122.728 1.818 RESID 68 (L): HA 4.994 4.994 5.500 -0.506 RESID 68 (L): C 175.157 175.157 176.182 -1.025 RESID 68 (L): CA 53.191 53.191 54.142 -0.951 RESID 68 (L): CB 44.768 44.768 44.741 0.027 RESID 68 (L): H 8.557 8.557 8.532 0.025 RESID 69 (S): N 122.077 122.077 122.269 -0.192 RESID 69 (S): HA 4.677 4.677 4.641 0.036 RESID 69 (S): C 173.548 173.548 173.592 -0.044 RESID 69 (S): CA 55.803 55.803 57.600 -1.797 RESID 69 (S): CB 63.549 63.549 63.951 -0.402 RESID 69 (S): H 8.854 8.854 8.889 -0.035 RESID 70 (I): N 129.143 129.143 128.900 0.243 RESID 70 (I): HA 4.106 4.106 4.406 -0.300 RESID 70 (I): C 175.059 175.059 175.424 -0.365 RESID 70 (I): CA 60.633 60.633 60.562 0.071 RESID 70 (I): CB 36.427 36.427 37.694 -1.267 RESID 70 (I): H 8.922 8.922 8.777 0.145 RESID 71 (K): N 130.019 130.019 126.953 3.066 RESID 71 (K): HA 4.072 4.072 4.084 -0.012 RESID 71 (K): C 177.201 177.201 177.127 0.074 RESID 71 (K): CA 57.938 57.938 58.317 -0.379 RESID 71 (K): CB 33.426 33.426 32.741 0.685 RESID 71 (K): H 8.676 8.676 8.183 0.493 RESID 72 (K): N 113.659 113.659 119.583 -5.924 RESID 72 (K): HA 4.475 4.475 4.531 -0.056 RESID 72 (K): C 174.013 174.013 174.154 -0.141 RESID 72 (K): CA 55.964 55.964 55.381 0.583 RESID 72 (K): CB 37.694 37.694 34.757 2.937 RESID 72 (K): H 7.195 7.195 7.477 -0.282 RESID 73 (A): N 129.019 129.019 128.847 0.172 RESID 73 (A): HA 5.202 5.202 4.587 0.615 RESID 73 (A): C 175.410 175.410 175.377 0.033 RESID 73 (A): CA 50.948 50.948 50.567 0.381 RESID 73 (A): CB 17.688 17.688 19.377 -1.689 RESID 73 (A): H 8.847 8.847 8.835 0.012 RESID 74 (Q): N 120.993 120.993 123.131 -2.138 RESID 74 (Q): HA 4.846 4.846 4.764 0.082 RESID 74 (Q): C 175.603 175.603 174.285 1.318 RESID 74 (Q): CA 54.773 54.773 54.293 0.480 RESID 74 (Q): CB 34.955 34.955 34.130 0.826 RESID 74 (Q): H 8.398 8.398 8.130 0.268 RESID 75 (T): N 111.917 111.917 113.127 -1.210 RESID 75 (T): HA 4.866 4.866 4.906 -0.040 RESID 75 (T): CA 59.600 59.600 58.310 1.290 RESID 75 (T): H 8.920 8.920 8.484 0.436 RESID 76 (P): C 177.659 177.659 176.971 0.688 RESID 76 (P): CA 66.443 66.443 65.503 0.940 RESID 76 (P): CB 31.876 31.876 31.441 0.435 RESID 77 (Q): N 114.329 114.329 115.229 -0.900 RESID 77 (Q): HA 4.066 4.066 4.203 -0.137 RESID 77 (Q): C 177.630 177.630 177.552 0.078 RESID 77 (Q): CA 58.652 58.652 58.188 0.464 RESID 77 (Q): CB 28.238 28.238 27.510 0.728 RESID 77 (Q): H 8.481 8.481 8.544 -0.063 RESID 78 (Q): N 116.831 116.831 117.794 -0.963 RESID 78 (Q): HA 4.093 4.093 4.307 -0.214 RESID 78 (Q): C 176.403 176.403 177.613 -1.210 RESID 78 (Q): CA 57.293 57.293 57.732 -0.439 RESID 78 (Q): CB 30.974 30.974 29.246 1.728 RESID 78 (Q): H 7.503 7.503 7.873 -0.370 RESID 79 (W): N 120.561 120.561 121.022 -0.461 RESID 79 (W): HA 4.387 4.387 4.492 -0.105 RESID 79 (W): C 175.429 175.429 176.649 -1.220 RESID 79 (W): CA 58.561 58.561 59.175 -0.614 RESID 79 (W): CB 30.914 30.914 29.552 1.362 RESID 79 (W): H 7.668 7.668 8.527 -0.859 RESID 80 (K): N 120.883 120.883 118.165 2.718 RESID 80 (K): HA 4.200 4.200 4.239 -0.039 RESID 80 (K): CA 53.038 53.038 58.008 -4.970 RESID 80 (K): H 7.768 7.768 8.110 -0.342 RESID 82 (P): C 176.919 176.919 175.966 0.953 RESID 82 (P): CA 62.940 62.940 62.517 0.423 RESID 82 (P): CB 32.026 32.026 32.583 -0.557 RESID 83 (S): N 115.592 115.592 118.299 -2.707 RESID 83 (S): HA 4.315 4.315 4.526 -0.211 RESID 83 (S): C 174.665 174.665 173.943 0.722 RESID 83 (S): CA 58.162 58.162 58.661 -0.499 RESID 83 (S): CB 63.831 63.831 63.565 0.266 RESID 83 (S): H 8.264 8.264 8.451 -0.187 RESID 84 (Q): N 122.131 122.131 118.757 3.374 RESID 84 (Q): HA 4.289 4.289 4.547 -0.258 RESID 84 (Q): C 175.598 175.598 176.015 -0.417 RESID 84 (Q): CA 55.851 55.851 56.483 -0.632 RESID 84 (Q): CB 29.619 29.619 29.274 0.345 RESID 84 (Q): H 8.430 8.430 8.000 0.430 RESID 85 (D): N 121.550 121.550 118.561 2.989 RESID 85 (D): HA 4.534 4.534 4.723 -0.189 RESID 85 (D): C 176.431 176.431 177.378 -0.947 RESID 85 (D): CA 54.424 54.424 56.275 -1.851 RESID 85 (D): CB 41.270 41.270 40.281 0.989 RESID 85 (D): H 8.307 8.307 8.463 -0.156 RESID 86 (S): N 116.617 116.617 114.402 2.215 RESID 86 (S): HA 4.316 4.316 4.410 -0.094 RESID 86 (S): C 174.590 174.590 174.533 0.057 RESID 86 (S): CA 58.797 58.797 59.040 -0.243 RESID 86 (S): CB 63.667 63.667 63.220 0.447 RESID 86 (S): H 8.231 8.231 7.919 0.312 RESID 87 (A): N 125.663 125.663 123.013 2.650 RESID 87 (A): HA 4.290 4.290 5.049 -0.759 RESID 87 (A): C 178.018 178.018 178.347 -0.329 RESID 87 (A): CA 52.952 52.952 52.614 0.338 RESID 87 (A): CB 19.117 19.117 19.387 -0.270 RESID 87 (A): H 8.312 8.312 7.540 0.772 RESID 88 (T): N 112.987 112.987 115.194 -2.207 RESID 88 (T): HA 4.221 4.221 4.188 0.033 RESID 88 (T): C 174.488 174.488 175.055 -0.567 RESID 88 (T): CA 62.115 62.115 65.729 -3.614 RESID 88 (T): CB 69.626 69.626 68.578 1.048 RESID 88 (T): H 7.997 7.997 7.927 0.070 RESID 89 (L): N 124.655 124.655 112.919 11.736 RESID 89 (L): HA 4.356 4.356 5.389 -1.033 RESID 89 (L): C 177.367 177.367 176.345 1.022 RESID 89 (L): CA 55.263 55.263 54.730 0.533 RESID 89 (L): CB 42.492 42.492 43.013 -0.521 RESID 89 (L): H 8.119 8.119 7.581 0.538 RESID 90 (T): N 115.527 115.527 110.419 5.108 RESID 90 (T): HA 4.261 4.261 4.487 -0.226 RESID 90 (T): CA 61.707 61.707 62.876 -1.169 RESID 90 (T): CB 69.825 69.825 70.291 -0.466 RESID 90 (T): H 8.086 8.086 7.639 0.447 RESID 91 (K): N 123.923 123.923 119.477 4.446 RESID 91 (K): HA 4.293 4.293 4.463 -0.170 RESID 91 (K): C 175.949 175.949 177.188 -1.239 RESID 91 (K): CA 56.164 56.164 57.221 -1.057 RESID 91 (K): CB 33.259 33.259 34.931 -1.672 RESID 91 (K): H 8.272 8.272 7.915 0.357 RESID 92 (D): N 122.237 122.237 119.724 2.513 RESID 92 (D): HA 4.510 4.510 4.606 -0.096 RESID 92 (D): C 174.733 174.733 175.895 -1.162 RESID 92 (D): CA 54.535 54.535 55.397 -0.862 RESID 92 (D): CB 41.111 41.111 42.474 -1.363 RESID 92 (D): H 8.340 8.340 8.365 -0.025 N HA C CA CB H RESID 3 (T): -5.574 0.124 0.302 -0.700 ----- -0.638 RESID 4 (K): -4.945 -0.109 -0.442 0.972 0.767 0.121 RESID 5 (E): -0.476 0.097 0.648 1.342 -1.168 0.995 RESID 6 (Q): 4.012 -0.132 0.215 0.571 0.776 0.183 RESID 7 (V): -1.165 -0.494 -0.221 0.138 0.408 0.175 RESID 8 (E): -2.588 -0.342 -4.305 0.351 0.923 0.527 RESID 9 (A): 2.996 0.287 -1.574 0.940 ----- 0.746 RESID 10 (S): 0.973 0.270 -1.019 -0.054 ----- 0.092 RESID 11 (L): -2.610 -0.357 0.053 0.698 1.448 0.253 RESID 12 (T): 1.512 -0.465 0.132 0.201 0.251 0.643 RESID 13 (S): -0.935 -0.302 0.505 -0.154 -0.456 0.511 RESID 14 (K): -3.406 0.012 0.858 0.320 0.757 -0.240 RESID 15 (L): -2.238 -0.047 ----- -0.807 -1.077 0.037 RESID 16 (K): 0.176 -0.084 ----- 0.035 ----- -0.067 RESID 17 (P): ----- ----- 1.823 -0.632 2.843 ----- RESID 18 (I): -4.256 0.140 -1.397 -0.891 0.713 -0.347 RESID 19 (H): -2.303 -0.303 -0.952 1.073 2.176 -0.797 RESID 20 (L): 2.234 -0.053 -2.184 -0.607 1.661 -0.373 RESID 21 (E): 1.001 -0.055 -0.600 0.548 1.399 0.426 RESID 22 (V): 3.394 -0.396 -1.792 0.424 0.704 0.508 RESID 23 (I): -0.174 0.038 -0.108 -0.232 -0.164 0.625 RESID 24 (D): -1.122 -0.111 -0.024 -1.777 -0.283 0.144 RESID 25 (I): 1.673 0.090 -0.576 0.400 -1.263 -0.053 RESID 26 (S): 2.445 0.040 -0.409 -1.001 -0.524 0.328 RESID 27 (G): 0.815 ----- -0.148 0.982 ----- -0.146 RESID 28 (G): -2.945 ----- 2.314 1.768 ----- -0.522 RESID 29 (C): -4.718 0.143 ----- -1.310 0.892 -0.534 RESID 30 (G): 4.916 ----- -0.228 0.781 ----- 0.277 RESID 31 (S): -2.869 0.023 0.767 2.569 0.157 0.671 RESID 32 (S): 0.348 1.095 2.577 -1.836 0.268 -1.211 RESID 33 (F): -5.610 0.888 -1.081 -0.268 2.321 -0.946 RESID 34 (E): 0.018 0.631 0.038 -0.557 3.077 0.868 RESID 35 (V): -9.079 0.974 0.371 -1.273 1.788 0.426 RESID 36 (E): -4.668 0.245 -0.910 0.152 2.348 0.307 RESID 37 (V): 0.299 -1.011 -2.260 1.186 -0.042 -0.530 RESID 38 (V): 5.282 -0.052 1.174 -1.970 0.147 -0.046 RESID 39 (S): -2.045 0.067 0.781 0.392 -1.256 0.389 RESID 40 (E): 8.282 0.062 0.767 0.130 0.525 0.894 RESID 41 (Q): 0.135 -0.175 1.186 0.490 -0.137 0.315 RESID 42 (F): -2.430 -0.207 0.568 -0.385 -1.207 -0.737 RESID 43 (E): -0.299 -0.398 ----- 2.669 0.290 -0.023 RESID 44 (G): -2.109 ----- -0.410 -0.550 ----- 0.590 RESID 45 (K): -1.607 0.092 1.949 -0.973 -0.637 0.444 RESID 46 (R): 4.117 -0.227 ----- 1.462 ----- 0.710 RESID 47 (L): -0.521 0.167 0.220 2.164 ----- -0.662 RESID 48 (L): -2.043 -0.374 0.447 1.079 ----- 0.596 RESID 49 (E): -0.307 0.060 -1.606 -0.569 ----- -1.029 RESID 50 (R): -0.131 -0.347 ----- -0.560 -1.082 -0.242 RESID 51 (H): -0.849 -0.366 -1.132 ----- ----- 0.055 RESID 52 (R): 1.552 0.043 1.760 1.346 -0.705 -0.121 RESID 53 (M): 1.073 -0.424 1.638 1.400 1.272 0.660 RESID 54 (V): 0.638 -0.230 -1.443 0.456 -0.747 -0.323 RESID 55 (N): -1.242 -0.587 1.601 1.902 0.466 -0.423 RESID 56 (A): -0.762 -0.015 2.287 0.012 -0.088 0.938 RESID 57 (A): 2.289 -0.382 0.369 0.365 -0.526 0.100 RESID 58 (L): 1.049 0.312 -0.909 -2.760 -0.645 -0.701 RESID 59 (E): -1.467 -0.308 ----- 1.279 0.945 -1.232 RESID 60 (E): -1.831 -0.084 0.876 -0.354 0.751 0.032 RESID 61 (E): 2.100 -0.217 0.344 1.599 -0.585 0.669 RESID 62 (M): -0.772 0.154 ----- -2.367 -2.137 0.629 RESID 63 (K): 1.089 -0.035 -0.336 0.590 0.132 -0.035 RESID 64 (E): -2.364 0.077 -1.209 -1.263 0.652 -0.001 RESID 65 (I): 6.114 -0.642 ----- 1.833 0.174 -0.231 RESID 66 (H): 5.689 0.075 ----- 0.435 -1.172 1.114 RESID 67 (A): 2.253 0.017 -0.917 0.495 0.824 -0.443 RESID 68 (L): 1.818 -0.506 -1.025 -0.951 0.027 0.025 RESID 69 (S): -0.192 0.036 -0.044 -1.797 -0.402 -0.035 RESID 70 (I): 0.243 -0.300 -0.365 0.071 -1.267 0.145 RESID 71 (K): 3.066 -0.012 0.074 -0.379 0.685 0.493 RESID 72 (K): -5.924 -0.056 -0.141 0.583 2.937 -0.282 RESID 73 (A): 0.172 0.615 0.033 0.381 -1.689 0.012 RESID 74 (Q): -2.138 0.082 1.318 0.480 0.826 0.268 RESID 75 (T): -1.210 -0.040 ----- 1.290 ----- 0.436 RESID 76 (P): ----- ----- 0.688 0.940 0.435 ----- RESID 77 (Q): -0.900 -0.137 0.078 0.464 0.728 -0.063 RESID 78 (Q): -0.963 -0.214 -1.210 -0.439 1.728 -0.370 RESID 79 (W): -0.461 -0.105 -1.220 -0.614 1.362 -0.859 RESID 80 (K): 2.718 -0.039 ----- -4.970 ----- -0.342 RESID 82 (P): ----- ----- 0.953 0.423 -0.557 ----- RESID 83 (S): -2.707 -0.211 0.722 -0.499 0.266 -0.187 RESID 84 (Q): 3.374 -0.258 -0.417 -0.632 0.345 0.430 RESID 85 (D): 2.989 -0.189 -0.947 -1.851 0.989 -0.156 RESID 86 (S): 2.215 -0.094 0.057 -0.243 0.447 0.312 RESID 87 (A): 2.650 -0.759 -0.329 0.338 -0.270 0.772 RESID 88 (T): -2.207 0.033 -0.567 -3.614 1.048 0.070 RESID 89 (L): 11.736 -1.033 1.022 0.533 -0.521 0.538 RESID 90 (T): 5.108 -0.226 ----- -1.169 -0.466 0.447 RESID 91 (K): 4.446 -0.170 -1.239 -1.057 -1.672 0.357 RESID 92 (D): 2.513 -0.096 -1.162 -0.862 -1.363 -0.025 DATA CS_STAT_INFO N RMS: 3.230 ppm Count: 87 Average Difference: -0.126 +/- 3.246 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 90 Average Difference: 0.075 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 77 Average Difference: 0.072 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 89 Average Difference: 0.036 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 75 Average Difference: -0.236 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 87 Average Difference: -0.077 +/- 0.518 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 120.462 120.462 124.852 -4.390 RESID 2 (V): HA 4.508 4.508 4.542 -0.034 RESID 2 (V): C 174.797 174.797 174.831 -0.034 RESID 2 (V): CA 61.285 61.285 61.310 -0.025 RESID 2 (V): CB 33.821 33.821 34.280 -0.459 RESID 2 (V): H 8.729 8.729 8.567 0.162 RESID 3 (T): N 113.531 113.531 116.136 -2.605 RESID 3 (T): HA 4.794 4.794 4.744 0.050 RESID 3 (T): C 175.419 175.419 174.745 0.674 RESID 3 (T): CA 59.466 59.466 60.087 -0.621 RESID 3 (T): H 7.740 7.740 8.185 -0.445 RESID 4 (K): N 121.981 121.981 122.186 -0.205 RESID 4 (K): HA 3.437 3.437 3.784 -0.347 RESID 4 (K): C 177.186 177.186 177.912 -0.726 RESID 4 (K): CA 59.716 59.716 59.236 0.480 RESID 4 (K): CB 33.210 33.210 32.201 1.009 RESID 4 (K): H 9.168 9.168 8.969 0.199 RESID 5 (E): N 117.723 117.723 117.738 -0.015 RESID 5 (E): HA 4.052 4.052 4.048 0.004 RESID 5 (E): C 179.351 179.351 178.660 0.691 RESID 5 (E): CA 60.508 60.508 59.994 0.514 RESID 5 (E): CB 28.394 28.394 28.980 -0.586 RESID 5 (E): H 8.835 8.835 8.742 0.093 RESID 6 (Q): N 122.133 122.133 118.233 3.900 RESID 6 (Q): HA 4.009 4.009 4.170 -0.161 RESID 6 (Q): C 178.109 178.109 177.848 0.261 RESID 6 (Q): CA 58.878 58.878 58.450 0.428 RESID 6 (Q): CB 28.873 28.873 28.113 0.760 RESID 6 (Q): H 7.867 7.867 7.690 0.177 RESID 7 (V): N 120.130 120.130 121.165 -1.035 RESID 7 (V): HA 3.137 3.137 3.625 -0.488 RESID 7 (V): C 177.807 177.807 178.123 -0.316 RESID 7 (V): CA 66.513 66.513 66.118 0.395 RESID 7 (V): CB 31.241 31.241 30.572 0.669 RESID 7 (V): H 7.447 7.447 7.291 0.156 RESID 8 (E): N 117.342 117.342 120.211 -2.869 RESID 8 (E): HA 3.570 3.570 4.004 -0.434 RESID 8 (E): C 174.166 174.166 178.734 -4.568 RESID 8 (E): CA 59.699 59.699 59.473 0.226 RESID 8 (E): CB 29.844 29.844 29.059 0.785 RESID 8 (E): H 8.529 8.529 8.150 0.379 RESID 9 (A): N 124.344 124.344 121.283 3.061 RESID 9 (A): HA 4.420 4.420 4.108 0.312 RESID 9 (A): C 177.996 177.996 179.608 -1.612 RESID 9 (A): CA 55.523 55.523 55.017 0.506 RESID 9 (A): H 8.301 8.301 7.673 0.628 RESID 10 (S): N 117.198 117.198 116.065 1.133 RESID 10 (S): HA 4.374 4.374 4.259 0.115 RESID 10 (S): C 175.219 175.219 176.509 -1.290 RESID 10 (S): CA 62.207 62.207 62.658 -0.451 RESID 10 (S): H 8.303 8.303 7.667 0.636 RESID 11 (L): N 118.287 118.287 121.197 -2.910 RESID 11 (L): HA 3.814 3.814 4.111 -0.297 RESID 11 (L): C 179.247 179.247 178.672 0.575 RESID 11 (L): CA 58.209 58.209 57.910 0.299 RESID 11 (L): CB 42.528 42.528 41.792 0.736 RESID 11 (L): H 7.973 7.973 7.847 0.126 RESID 12 (T): N 116.416 116.416 114.068 2.348 RESID 12 (T): HA 3.530 3.530 4.038 -0.508 RESID 12 (T): C 176.464 176.464 175.959 0.505 RESID 12 (T): CA 67.016 67.016 66.218 0.798 RESID 12 (T): CB 68.586 68.586 68.144 0.442 RESID 12 (T): H 8.440 8.440 7.791 0.649 RESID 13 (S): N 115.144 115.144 116.645 -1.501 RESID 13 (S): HA 4.105 4.105 4.332 -0.227 RESID 13 (S): C 176.285 176.285 175.246 1.039 RESID 13 (S): CA 61.032 61.032 61.434 -0.402 RESID 13 (S): CB 63.045 63.045 63.359 -0.314 RESID 13 (S): H 8.022 8.022 7.479 0.543 RESID 14 (K): N 116.028 116.028 120.694 -4.666 RESID 14 (K): HA 4.310 4.310 4.276 0.034 RESID 14 (K): C 178.041 178.041 177.689 0.352 RESID 14 (K): CA 57.842 57.842 58.089 -0.247 RESID 14 (K): CB 33.857 33.857 32.950 0.906 RESID 14 (K): H 7.466 7.466 7.528 -0.062 RESID 15 (L): N 114.405 114.405 118.179 -3.774 RESID 15 (L): HA 4.419 4.419 4.392 0.027 RESID 15 (L): CA 53.924 53.924 53.665 0.259 RESID 15 (L): CB 42.360 42.360 42.962 -0.603 RESID 15 (L): H 7.842 7.842 7.998 -0.156 RESID 16 (K): N 116.513 116.513 116.778 -0.265 RESID 16 (K): HA 4.120 4.120 4.170 -0.050 RESID 16 (K): CA 56.297 56.297 56.570 -0.273 RESID 16 (K): H 7.421 7.421 7.466 -0.045 RESID 17 (P): C 177.159 177.159 175.857 1.302 RESID 17 (P): CA 62.895 62.895 63.171 -0.276 RESID 17 (P): CB 33.307 33.307 30.469 2.838 RESID 18 (I): N 116.671 116.671 120.696 -4.025 RESID 18 (I): HA 4.294 4.294 3.863 0.431 RESID 18 (I): C 175.085 175.085 176.539 -1.454 RESID 18 (I): CA 61.027 61.027 63.395 -2.368 RESID 18 (I): CB 39.016 39.016 38.371 0.645 RESID 18 (I): H 7.917 7.917 7.552 0.365 RESID 19 (H): N 117.574 117.574 117.924 -0.350 RESID 19 (H): HA 4.442 4.442 4.703 -0.261 RESID 19 (H): C 171.727 171.727 173.067 -1.340 RESID 19 (H): CA 56.374 56.374 55.371 1.002 RESID 19 (H): CB 32.559 32.559 30.971 1.588 RESID 19 (H): H 6.968 6.968 7.739 -0.771 RESID 20 (L): N 128.803 128.803 128.328 0.475 RESID 20 (L): HA 4.806 4.806 5.584 -0.778 RESID 20 (L): C 173.636 173.636 175.416 -1.780 RESID 20 (L): CA 53.424 53.424 53.925 -0.501 RESID 20 (L): CB 45.564 45.564 44.570 0.994 RESID 20 (L): H 7.928 7.928 8.221 -0.293 RESID 21 (E): N 125.639 125.639 127.790 -2.151 RESID 21 (E): HA 4.510 4.510 4.615 -0.105 RESID 21 (E): C 174.143 174.143 174.758 -0.615 RESID 21 (E): CA 55.709 55.709 54.045 1.664 RESID 21 (E): CB 33.593 33.593 31.345 2.248 RESID 21 (E): H 8.703 8.703 8.594 0.109 RESID 22 (V): N 126.675 126.675 121.103 5.572 RESID 22 (V): HA 4.617 4.617 4.868 -0.251 RESID 22 (V): C 173.843 173.843 174.665 -0.822 RESID 22 (V): CA 61.359 61.359 60.568 0.791 RESID 22 (V): CB 33.671 33.671 32.478 1.193 RESID 22 (V): H 8.936 8.936 8.645 0.291 RESID 23 (I): N 126.078 126.078 128.291 -2.213 RESID 23 (I): HA 4.473 4.473 4.411 0.062 RESID 23 (I): C 175.007 175.007 174.632 0.375 RESID 23 (I): CA 59.446 59.446 60.134 -0.688 RESID 23 (I): CB 41.237 41.237 37.607 3.630 RESID 23 (I): H 9.099 9.099 8.876 0.223 RESID 24 (D): N 127.026 127.026 128.757 -1.731 RESID 24 (D): HA 4.610 4.610 4.629 -0.019 RESID 24 (D): C 176.888 176.888 176.283 0.605 RESID 24 (D): CA 53.864 53.864 55.146 -1.282 RESID 24 (D): CB 41.032 41.032 41.191 -0.159 RESID 24 (D): H 9.152 9.152 8.647 0.505 RESID 25 (I): N 123.148 123.148 127.146 -3.998 RESID 25 (I): HA 4.592 4.592 4.213 0.379 RESID 25 (I): C 175.765 175.765 176.499 -0.734 RESID 25 (I): CA 61.112 61.112 61.647 -0.535 RESID 25 (I): CB 36.913 36.913 38.480 -1.567 RESID 25 (I): H 7.915 7.915 8.017 -0.102 RESID 26 (S): N 119.373 119.373 114.455 4.918 RESID 26 (S): HA 4.520 4.520 4.725 -0.205 RESID 26 (S): C 175.488 175.488 174.744 0.744 RESID 26 (S): CA 58.030 58.030 58.371 -0.341 RESID 26 (S): CB 64.605 64.605 65.258 -0.653 RESID 26 (S): H 9.175 9.175 8.541 0.634 RESID 27 (G): N 111.902 111.902 109.049 2.853 RESID 27 (G): C 175.418 175.418 173.350 2.068 RESID 27 (G): CA 46.435 46.435 45.741 0.694 RESID 27 (G): H 8.417 8.417 7.822 0.595 RESID 28 (G): N 106.936 106.936 108.707 -1.771 RESID 28 (G): C 177.627 177.627 174.866 2.761 RESID 28 (G): CA 45.628 45.628 45.473 0.155 RESID 28 (G): H 7.864 7.864 8.431 -0.567 RESID 29 (C): N 116.829 116.829 119.094 -2.265 RESID 29 (C): HA 4.363 4.363 4.453 -0.090 RESID 29 (C): CA 59.440 59.440 59.857 -0.417 RESID 29 (C): CB 27.858 27.858 27.424 0.434 RESID 29 (C): H 7.380 7.380 8.378 -0.998 RESID 30 (G): N 111.626 111.626 107.997 3.629 RESID 30 (G): C 173.383 173.383 173.838 -0.455 RESID 30 (G): CA 46.086 46.086 44.057 2.029 RESID 30 (G): H 8.965 8.965 8.388 0.577 RESID 31 (S): N 111.735 111.735 116.051 -4.316 RESID 31 (S): HA 4.639 4.639 3.876 0.763 RESID 31 (S): C 174.246 174.246 173.732 0.514 RESID 31 (S): CA 58.203 58.203 59.635 -1.432 RESID 31 (S): CB 64.459 64.459 62.861 1.598 RESID 31 (S): H 8.220 8.220 7.702 0.518 RESID 32 (S): N 116.259 116.259 122.099 -5.840 RESID 32 (S): HA 5.346 5.346 4.547 0.799 RESID 32 (S): C 176.363 176.363 172.393 3.970 RESID 32 (S): CA 57.400 57.400 57.500 -0.100 RESID 32 (S): CB 62.866 62.866 64.678 -1.812 RESID 32 (S): H 7.253 7.253 8.162 -0.909 RESID 33 (F): N 118.533 118.533 123.170 -4.637 RESID 33 (F): HA 5.656 5.656 4.936 0.720 RESID 33 (F): C 174.163 174.163 175.046 -0.883 RESID 33 (F): CA 56.382 56.382 56.500 -0.118 RESID 33 (F): CB 44.450 44.450 41.571 2.879 RESID 33 (F): H 7.995 7.995 8.790 -0.795 RESID 34 (E): N 122.301 122.301 124.493 -2.192 RESID 34 (E): HA 5.560 5.560 4.960 0.600 RESID 34 (E): C 175.902 175.902 176.078 -0.176 RESID 34 (E): CA 54.376 54.376 54.794 -0.418 RESID 34 (E): CB 33.543 33.543 29.992 3.551 RESID 34 (E): H 9.436 9.436 8.468 0.968 RESID 35 (V): N 118.350 118.350 121.335 -2.985 RESID 35 (V): HA 5.369 5.369 5.159 0.210 RESID 35 (V): C 174.616 174.616 174.853 -0.237 RESID 35 (V): CA 59.364 59.364 59.241 0.123 RESID 35 (V): CB 36.178 36.178 34.139 2.039 RESID 35 (V): H 8.784 8.784 9.109 -0.325 RESID 36 (E): N 123.537 123.537 125.629 -2.092 RESID 36 (E): HA 4.969 4.969 4.993 -0.024 RESID 36 (E): C 174.745 174.745 175.182 -0.437 RESID 36 (E): CA 55.191 55.191 55.287 -0.096 RESID 36 (E): CB 33.086 33.086 32.725 0.361 RESID 36 (E): H 8.859 8.859 8.452 0.407 RESID 37 (V): N 120.272 120.272 124.549 -4.277 RESID 37 (V): HA 4.612 4.612 5.084 -0.472 RESID 37 (V): C 172.679 172.679 174.591 -1.912 RESID 37 (V): CA 60.290 60.290 60.788 -0.498 RESID 37 (V): CB 35.021 35.021 35.241 -0.220 RESID 37 (V): H 8.497 8.497 9.304 -0.807 RESID 38 (V): N 127.971 127.971 127.796 0.175 RESID 38 (V): HA 5.257 5.257 5.380 -0.123 RESID 38 (V): C 175.842 175.842 174.596 1.246 RESID 38 (V): CA 59.474 59.474 60.622 -1.148 RESID 38 (V): CB 33.115 33.115 32.386 0.729 RESID 38 (V): H 8.169 8.169 8.605 -0.436 RESID 39 (S): N 117.426 117.426 119.614 -2.188 RESID 39 (S): HA 4.821 4.821 4.719 0.102 RESID 39 (S): C 175.323 175.323 173.586 1.737 RESID 39 (S): CA 55.888 55.888 55.855 0.034 RESID 39 (S): CB 64.183 64.183 65.807 -1.624 RESID 39 (S): H 8.304 8.304 7.851 0.453 RESID 40 (E): N 131.571 131.571 124.407 7.164 RESID 40 (E): HA 4.119 4.119 4.065 0.054 RESID 40 (E): C 177.887 177.887 176.725 1.162 RESID 40 (E): CA 58.681 58.681 58.229 0.452 RESID 40 (E): CB 29.630 29.630 28.916 0.714 RESID 40 (E): H 9.911 9.911 9.007 0.904 RESID 41 (Q): N 117.534 117.534 117.476 0.058 RESID 41 (Q): HA 3.984 3.984 4.208 -0.224 RESID 41 (Q): C 176.391 176.391 175.554 0.837 RESID 41 (Q): CA 57.443 57.443 56.189 1.254 RESID 41 (Q): CB 27.903 27.903 27.564 0.339 RESID 41 (Q): H 8.219 8.219 7.949 0.270 RESID 42 (F): N 113.224 113.224 117.037 -3.813 RESID 42 (F): HA 4.526 4.526 4.757 -0.231 RESID 42 (F): C 175.064 175.064 175.113 -0.049 RESID 42 (F): CA 54.139 54.139 54.223 -0.084 RESID 42 (F): CB 37.636 37.636 38.579 -0.943 RESID 42 (F): H 6.894 6.894 7.794 -0.900 RESID 43 (E): N 121.136 121.136 121.972 -0.836 RESID 43 (E): HA 3.967 3.967 4.303 -0.336 RESID 43 (E): CA 58.361 58.361 56.475 1.886 RESID 43 (E): CB 29.234 29.234 29.077 0.157 RESID 43 (E): H 7.469 7.469 7.502 -0.033 RESID 44 (G): N 114.819 114.819 116.681 -1.862 RESID 44 (G): C 174.101 174.101 174.170 -0.069 RESID 44 (G): CA 45.625 45.625 45.980 -0.355 RESID 44 (G): H 9.014 9.014 8.856 0.158 RESID 45 (K): N 118.678 118.678 119.991 -1.313 RESID 45 (K): HA 4.689 4.689 4.620 0.069 RESID 45 (K): C 177.858 177.858 176.681 1.177 RESID 45 (K): CA 53.561 53.561 54.560 -0.999 RESID 45 (K): CB 33.441 33.441 34.152 -0.711 RESID 45 (K): H 7.932 7.932 7.561 0.371 RESID 46 (R): N 125.430 125.430 122.048 3.382 RESID 46 (R): HA 4.293 4.293 4.433 -0.140 RESID 46 (R): CA 55.779 55.779 55.668 0.111 RESID 46 (R): H 9.288 9.288 8.751 0.537 RESID 47 (L): N 124.205 124.205 123.492 0.713 RESID 47 (L): HA 3.702 3.702 3.599 0.103 RESID 47 (L): C 178.476 178.476 178.121 0.355 RESID 47 (L): CA 60.689 60.689 57.941 2.748 RESID 47 (L): H 8.320 8.320 8.693 -0.373 RESID 48 (L): N 115.874 115.874 119.178 -3.304 RESID 48 (L): HA 3.772 3.772 4.006 -0.234 RESID 48 (L): C 179.985 179.985 179.152 0.833 RESID 48 (L): CA 58.623 58.623 58.022 0.601 RESID 48 (L): H 8.587 8.587 7.978 0.609 RESID 49 (E): N 118.216 118.216 118.311 -0.095 RESID 49 (E): HA 4.108 4.108 4.024 0.084 RESID 49 (E): C 177.944 177.944 179.519 -1.575 RESID 49 (E): CA 58.418 58.418 59.193 -0.775 RESID 49 (E): H 6.964 6.964 7.831 -0.867 RESID 50 (R): N 119.674 119.674 119.870 -0.196 RESID 50 (R): HA 3.917 3.917 4.269 -0.352 RESID 50 (R): CA 59.074 59.074 59.635 -0.561 RESID 50 (R): CB 29.011 29.011 30.013 -1.002 RESID 50 (R): H 7.991 7.991 8.415 -0.424 RESID 51 (H): N 117.056 117.056 117.885 -0.829 RESID 51 (H): HA 3.996 3.996 4.418 -0.422 RESID 51 (H): C 176.638 176.638 178.214 -1.576 RESID 51 (H): H 8.294 8.294 8.281 0.013 RESID 52 (R): N 120.626 120.626 118.675 1.951 RESID 52 (R): HA 4.218 4.218 4.138 0.080 RESID 52 (R): C 179.014 179.014 177.680 1.334 RESID 52 (R): CA 59.992 59.992 58.801 1.191 RESID 52 (R): CB 29.559 29.559 30.175 -0.616 RESID 52 (R): H 8.001 8.001 8.598 -0.597 RESID 53 (M): N 119.087 119.087 118.559 0.528 RESID 53 (M): HA 4.006 4.006 4.485 -0.479 RESID 53 (M): C 179.286 179.286 177.416 1.870 RESID 53 (M): CA 59.404 59.404 56.812 2.592 RESID 53 (M): CB 34.976 34.976 33.060 1.916 RESID 53 (M): H 8.162 8.162 7.642 0.520 RESID 54 (V): N 120.886 120.886 119.963 0.923 RESID 54 (V): HA 3.425 3.425 3.610 -0.185 RESID 54 (V): C 176.296 176.296 177.897 -1.601 RESID 54 (V): CA 66.833 66.833 66.382 0.451 RESID 54 (V): CB 31.444 31.444 32.069 -0.625 RESID 54 (V): H 7.790 7.790 8.028 -0.238 RESID 55 (N): N 116.881 116.881 117.553 -0.672 RESID 55 (N): HA 4.013 4.013 4.499 -0.486 RESID 55 (N): C 178.422 178.422 176.661 1.761 RESID 55 (N): CA 57.129 57.129 55.208 1.921 RESID 55 (N): CB 38.867 38.867 38.364 0.503 RESID 55 (N): H 8.032 8.032 8.513 -0.481 RESID 56 (A): N 121.164 121.164 122.488 -1.324 RESID 56 (A): HA 4.083 4.083 4.162 -0.079 RESID 56 (A): C 180.700 180.700 178.686 2.014 RESID 56 (A): CA 54.600 54.600 54.445 0.155 RESID 56 (A): CB 18.262 18.262 18.043 0.219 RESID 56 (A): H 8.578 8.578 7.774 0.804 RESID 57 (A): N 121.156 121.156 119.397 1.759 RESID 57 (A): HA 4.032 4.032 4.364 -0.332 RESID 57 (A): C 177.240 177.240 177.636 -0.396 RESID 57 (A): CA 54.087 54.087 53.816 0.271 RESID 57 (A): CB 18.462 18.462 19.235 -0.773 RESID 57 (A): H 7.609 7.609 7.617 -0.008 RESID 58 (L): N 116.065 116.065 117.688 -1.623 RESID 58 (L): HA 4.895 4.895 4.921 -0.026 RESID 58 (L): C 176.446 176.446 177.768 -1.322 RESID 58 (L): CA 52.521 52.521 54.872 -2.351 RESID 58 (L): CB 42.753 42.753 42.892 -0.139 RESID 58 (L): H 6.995 6.995 7.096 -0.101 RESID 59 (E): N 120.288 120.288 121.939 -1.651 RESID 59 (E): HA 3.774 3.774 4.006 -0.232 RESID 59 (E): CA 60.736 60.736 60.108 0.628 RESID 59 (E): CB 30.007 30.007 29.668 0.339 RESID 59 (E): H 7.034 7.034 8.218 -1.184 RESID 60 (E): N 116.322 116.322 118.241 -1.919 RESID 60 (E): HA 4.030 4.030 4.113 -0.083 RESID 60 (E): C 179.270 179.270 178.154 1.116 RESID 60 (E): CA 58.693 58.693 58.901 -0.208 RESID 60 (E): CB 29.316 29.316 28.214 1.102 RESID 60 (E): H 8.622 8.622 8.627 -0.005 RESID 61 (E): N 121.506 121.506 119.582 1.924 RESID 61 (E): HA 3.890 3.890 4.059 -0.169 RESID 61 (E): C 179.010 179.010 178.114 0.896 RESID 61 (E): CA 60.962 60.962 59.154 1.808 RESID 61 (E): CB 28.475 28.475 29.128 -0.653 RESID 61 (E): H 8.946 8.946 7.980 0.966 RESID 62 (M): N 116.213 116.213 117.750 -1.537 RESID 62 (M): HA 4.312 4.312 4.220 0.092 RESID 62 (M): CA 56.302 56.302 57.448 -1.146 RESID 62 (M): CB 30.553 30.553 32.367 -1.814 RESID 62 (M): H 8.693 8.693 8.017 0.676 RESID 63 (K): N 116.969 116.969 115.550 1.419 RESID 63 (K): HA 4.085 4.085 4.172 -0.087 RESID 63 (K): C 177.541 177.541 177.986 -0.445 RESID 63 (K): CA 58.728 58.728 57.454 1.274 RESID 63 (K): CB 32.525 32.525 32.123 0.402 RESID 63 (K): H 7.470 7.470 7.425 0.045 RESID 64 (E): N 115.556 115.556 118.069 -2.513 RESID 64 (E): HA 4.465 4.465 4.335 0.130 RESID 64 (E): C 175.679 175.679 176.811 -1.132 RESID 64 (E): CA 55.603 55.603 56.686 -1.083 RESID 64 (E): CB 32.270 32.270 31.194 1.076 RESID 64 (E): H 7.773 7.773 7.778 -0.005 RESID 65 (I): N 120.461 120.461 114.379 6.082 RESID 65 (I): HA 4.079 4.079 4.401 -0.322 RESID 65 (I): CA 61.708 61.708 59.652 2.056 RESID 65 (I): CB 40.082 40.082 39.549 0.533 RESID 65 (I): H 7.502 7.502 7.686 -0.184 RESID 66 (H): N 125.683 125.683 118.955 6.728 RESID 66 (H): HA 4.545 4.545 4.696 -0.151 RESID 66 (H): CA 57.683 57.683 55.353 2.329 RESID 66 (H): CB 30.277 30.277 32.356 -2.079 RESID 66 (H): H 9.196 9.196 8.165 1.031 RESID 67 (A): N 120.229 120.229 121.737 -1.508 RESID 67 (A): HA 4.424 4.424 4.514 -0.090 RESID 67 (A): C 173.834 173.834 175.102 -1.268 RESID 67 (A): CA 52.149 52.149 52.495 -0.346 RESID 67 (A): CB 21.441 21.441 20.963 0.478 RESID 67 (A): H 7.493 7.493 8.063 -0.570 RESID 68 (L): N 124.546 124.546 124.045 0.501 RESID 68 (L): HA 4.994 4.994 4.994 -0.000 RESID 68 (L): C 175.157 175.157 175.986 -0.829 RESID 68 (L): CA 53.191 53.191 54.781 -1.590 RESID 68 (L): CB 44.768 44.768 45.075 -0.307 RESID 68 (L): H 8.557 8.557 8.644 -0.087 RESID 69 (S): N 122.077 122.077 121.767 0.310 RESID 69 (S): HA 4.677 4.677 4.741 -0.064 RESID 69 (S): C 173.548 173.548 173.150 0.398 RESID 69 (S): CA 55.803 55.803 57.379 -1.576 RESID 69 (S): CB 63.549 63.549 64.026 -0.477 RESID 69 (S): H 8.854 8.854 9.205 -0.351 RESID 70 (I): N 129.143 129.143 128.516 0.627 RESID 70 (I): HA 4.106 4.106 4.557 -0.451 RESID 70 (I): C 175.059 175.059 175.650 -0.591 RESID 70 (I): CA 60.633 60.633 60.424 0.209 RESID 70 (I): CB 36.427 36.427 37.837 -1.410 RESID 70 (I): H 8.922 8.922 8.891 0.031 RESID 71 (K): N 130.019 130.019 126.862 3.157 RESID 71 (K): HA 4.072 4.072 4.214 -0.142 RESID 71 (K): C 177.201 177.201 176.938 0.263 RESID 71 (K): CA 57.938 57.938 56.882 1.056 RESID 71 (K): CB 33.426 33.426 32.364 1.062 RESID 71 (K): H 8.676 8.676 8.764 -0.088 RESID 72 (K): N 113.659 113.659 118.561 -4.902 RESID 72 (K): HA 4.475 4.475 4.524 -0.049 RESID 72 (K): C 174.013 174.013 174.101 -0.088 RESID 72 (K): CA 55.964 55.964 55.804 0.160 RESID 72 (K): CB 37.694 37.694 35.359 2.335 RESID 72 (K): H 7.195 7.195 7.453 -0.258 RESID 73 (A): N 129.019 129.019 128.883 0.136 RESID 73 (A): HA 5.202 5.202 5.115 0.087 RESID 73 (A): C 175.410 175.410 175.396 0.014 RESID 73 (A): CA 50.948 50.948 50.522 0.426 RESID 73 (A): CB 17.688 17.688 19.581 -1.893 RESID 73 (A): H 8.847 8.847 8.643 0.204 RESID 74 (Q): N 120.993 120.993 122.779 -1.786 RESID 74 (Q): HA 4.846 4.846 4.789 0.057 RESID 74 (Q): C 175.603 175.603 174.448 1.155 RESID 74 (Q): CA 54.773 54.773 54.320 0.453 RESID 74 (Q): CB 34.955 34.955 34.364 0.591 RESID 74 (Q): H 8.398 8.398 8.463 -0.065 RESID 75 (T): N 111.917 111.917 112.239 -0.322 RESID 75 (T): HA 4.866 4.866 4.929 -0.063 RESID 75 (T): CA 59.600 59.600 58.155 1.445 RESID 75 (T): H 8.920 8.920 8.701 0.219 RESID 76 (P): C 177.659 177.659 177.663 -0.004 RESID 76 (P): CA 66.443 66.443 65.296 1.147 RESID 76 (P): CB 31.876 31.876 31.694 0.182 RESID 77 (Q): N 114.329 114.329 116.679 -2.350 RESID 77 (Q): HA 4.066 4.066 4.206 -0.140 RESID 77 (Q): C 177.630 177.630 177.133 0.497 RESID 77 (Q): CA 58.652 58.652 58.585 0.067 RESID 77 (Q): CB 28.238 28.238 27.986 0.252 RESID 77 (Q): H 8.481 8.481 8.597 -0.116 RESID 78 (Q): N 116.831 116.831 117.724 -0.893 RESID 78 (Q): HA 4.093 4.093 4.419 -0.326 RESID 78 (Q): C 176.403 176.403 178.540 -2.137 RESID 78 (Q): CA 57.293 57.293 57.617 -0.324 RESID 78 (Q): CB 30.974 30.974 29.371 1.603 RESID 78 (Q): H 7.503 7.503 7.857 -0.354 RESID 79 (W): N 120.561 120.561 121.447 -0.886 RESID 79 (W): HA 4.387 4.387 4.200 0.187 RESID 79 (W): C 175.429 175.429 176.264 -0.835 RESID 79 (W): CA 58.561 58.561 61.151 -2.590 RESID 79 (W): CB 30.914 30.914 30.033 0.881 RESID 79 (W): H 7.668 7.668 8.816 -1.148 RESID 80 (K): N 120.883 120.883 114.782 6.101 RESID 80 (K): HA 4.200 4.200 4.168 0.032 RESID 80 (K): CA 53.038 53.038 57.228 -4.190 RESID 80 (K): H 7.768 7.768 7.642 0.126 RESID 82 (P): C 176.919 176.919 176.430 0.489 RESID 82 (P): CA 62.940 62.940 63.376 -0.436 RESID 82 (P): CB 32.026 32.026 32.228 -0.202 RESID 83 (S): N 115.592 115.592 120.123 -4.531 RESID 83 (S): HA 4.315 4.315 4.435 -0.120 RESID 83 (S): C 174.665 174.665 174.970 -0.305 RESID 83 (S): CA 58.162 58.162 58.687 -0.525 RESID 83 (S): CB 63.831 63.831 63.040 0.791 RESID 83 (S): H 8.264 8.264 8.745 -0.481 RESID 84 (Q): N 122.131 122.131 119.841 2.290 RESID 84 (Q): HA 4.289 4.289 4.117 0.172 RESID 84 (Q): C 175.598 175.598 176.044 -0.446 RESID 84 (Q): CA 55.851 55.851 57.754 -1.903 RESID 84 (Q): CB 29.619 29.619 27.733 1.887 RESID 84 (Q): H 8.430 8.430 7.883 0.547 RESID 85 (D): N 121.550 121.550 117.169 4.381 RESID 85 (D): HA 4.534 4.534 4.462 0.072 RESID 85 (D): C 176.431 176.431 175.977 0.454 RESID 85 (D): CA 54.424 54.424 54.603 -0.180 RESID 85 (D): CB 41.270 41.270 40.368 0.902 RESID 85 (D): H 8.307 8.307 7.981 0.326 RESID 86 (S): N 116.617 116.617 114.353 2.264 RESID 86 (S): HA 4.316 4.316 4.422 -0.106 RESID 86 (S): C 174.590 174.590 175.331 -0.741 RESID 86 (S): CA 58.797 58.797 59.586 -0.789 RESID 86 (S): CB 63.667 63.667 64.059 -0.392 RESID 86 (S): H 8.231 8.231 7.655 0.576 RESID 87 (A): N 125.663 125.663 122.056 3.607 RESID 87 (A): HA 4.290 4.290 4.495 -0.205 RESID 87 (A): C 178.018 178.018 177.349 0.669 RESID 87 (A): CA 52.952 52.952 53.157 -0.205 RESID 87 (A): CB 19.117 19.117 18.334 0.783 RESID 87 (A): H 8.312 8.312 7.702 0.610 RESID 88 (T): N 112.987 112.987 110.303 2.684 RESID 88 (T): HA 4.221 4.221 4.447 -0.226 RESID 88 (T): C 174.488 174.488 173.897 0.591 RESID 88 (T): CA 62.115 62.115 62.256 -0.141 RESID 88 (T): CB 69.626 69.626 69.466 0.160 RESID 88 (T): H 7.997 7.997 7.481 0.516 RESID 89 (L): N 124.655 124.655 120.999 3.656 RESID 89 (L): HA 4.356 4.356 4.807 -0.451 RESID 89 (L): C 177.367 177.367 176.025 1.342 RESID 89 (L): CA 55.263 55.263 56.056 -0.793 RESID 89 (L): CB 42.492 42.492 43.709 -1.217 RESID 89 (L): H 8.119 8.119 8.024 0.095 RESID 90 (T): N 115.527 115.527 111.423 4.104 RESID 90 (T): HA 4.261 4.261 4.340 -0.079 RESID 90 (T): CA 61.707 61.707 62.235 -0.528 RESID 90 (T): CB 69.825 69.825 69.534 0.291 RESID 90 (T): H 8.086 8.086 7.875 0.211 RESID 91 (K): N 123.923 123.923 117.812 6.111 RESID 91 (K): HA 4.293 4.293 4.376 -0.083 RESID 91 (K): C 175.949 175.949 174.952 0.997 RESID 91 (K): CA 56.164 56.164 56.673 -0.509 RESID 91 (K): CB 33.259 33.259 32.106 1.153 RESID 91 (K): H 8.272 8.272 7.771 0.501 RESID 92 (D): N 122.237 122.237 119.356 2.881 RESID 92 (D): HA 4.510 4.510 4.679 -0.169 RESID 92 (D): C 174.733 174.733 175.757 -1.024 RESID 92 (D): CA 54.535 54.535 54.062 0.473 RESID 92 (D): CB 41.111 41.111 42.393 -1.282 RESID 92 (D): H 8.340 8.340 7.987 0.353 N HA C CA CB H RESID 3 (T): -2.605 0.050 0.674 -0.621 ----- -0.445 RESID 4 (K): -0.205 -0.347 -0.726 0.480 1.009 0.199 RESID 5 (E): -0.015 0.004 0.691 0.514 -0.586 0.093 RESID 6 (Q): 3.900 -0.161 0.261 0.428 0.760 0.177 RESID 7 (V): -1.035 -0.488 -0.316 0.395 0.669 0.156 RESID 8 (E): -2.869 -0.434 -4.568 0.226 0.785 0.379 RESID 9 (A): 3.061 0.312 -1.612 0.506 ----- 0.628 RESID 10 (S): 1.133 0.115 -1.290 -0.451 ----- 0.636 RESID 11 (L): -2.910 -0.297 0.575 0.299 0.736 0.126 RESID 12 (T): 2.348 -0.508 0.505 0.798 0.442 0.649 RESID 13 (S): -1.501 -0.227 1.039 -0.402 -0.314 0.543 RESID 14 (K): -4.666 0.034 0.352 -0.247 0.906 -0.062 RESID 15 (L): -3.774 0.027 ----- 0.259 -0.603 -0.156 RESID 16 (K): -0.265 -0.050 ----- -0.273 ----- -0.045 RESID 17 (P): ----- ----- 1.302 -0.276 2.838 ----- RESID 18 (I): -4.025 0.431 -1.454 -2.368 0.645 0.365 RESID 19 (H): -0.350 -0.261 -1.340 1.002 1.588 -0.771 RESID 20 (L): 0.475 -0.778 -1.780 -0.501 0.994 -0.293 RESID 21 (E): -2.151 -0.105 -0.615 1.664 2.248 0.109 RESID 22 (V): 5.572 -0.251 -0.822 0.791 1.193 0.291 RESID 23 (I): -2.213 0.062 0.375 -0.688 3.630 0.223 RESID 24 (D): -1.731 -0.019 0.605 -1.282 -0.159 0.505 RESID 25 (I): -3.998 0.379 -0.734 -0.535 -1.567 -0.102 RESID 26 (S): 4.918 -0.205 0.744 -0.341 -0.653 0.634 RESID 27 (G): 2.853 ----- 2.068 0.694 ----- 0.595 RESID 28 (G): -1.771 ----- 2.761 0.155 ----- -0.567 RESID 29 (C): -2.265 -0.090 ----- -0.417 0.434 -0.998 RESID 30 (G): 3.629 ----- -0.455 2.029 ----- 0.577 RESID 31 (S): -4.316 0.763 0.514 -1.432 1.598 0.518 RESID 32 (S): -5.840 0.799 3.970 -0.100 -1.812 -0.909 RESID 33 (F): -4.637 0.720 -0.883 -0.118 2.879 -0.795 RESID 34 (E): -2.192 0.600 -0.176 -0.418 3.551 0.968 RESID 35 (V): -2.985 0.210 -0.237 0.123 2.039 -0.325 RESID 36 (E): -2.092 -0.024 -0.437 -0.096 0.361 0.407 RESID 37 (V): -4.277 -0.472 -1.912 -0.498 -0.220 -0.807 RESID 38 (V): 0.175 -0.123 1.246 -1.148 0.729 -0.436 RESID 39 (S): -2.188 0.102 1.737 0.034 -1.624 0.453 RESID 40 (E): 7.164 0.054 1.162 0.452 0.714 0.904 RESID 41 (Q): 0.058 -0.224 0.837 1.254 0.339 0.270 RESID 42 (F): -3.813 -0.231 -0.049 -0.084 -0.943 -0.900 RESID 43 (E): -0.836 -0.336 ----- 1.886 0.157 -0.033 RESID 44 (G): -1.862 ----- -0.069 -0.355 ----- 0.158 RESID 45 (K): -1.313 0.069 1.177 -0.999 -0.711 0.371 RESID 46 (R): 3.382 -0.140 ----- 0.111 ----- 0.537 RESID 47 (L): 0.713 0.103 0.355 2.748 ----- -0.373 RESID 48 (L): -3.304 -0.234 0.833 0.601 ----- 0.609 RESID 49 (E): -0.095 0.084 -1.575 -0.775 ----- -0.867 RESID 50 (R): -0.196 -0.352 ----- -0.561 -1.002 -0.424 RESID 51 (H): -0.829 -0.422 -1.576 ----- ----- 0.013 RESID 52 (R): 1.951 0.080 1.334 1.191 -0.616 -0.597 RESID 53 (M): 0.528 -0.479 1.870 2.592 1.916 0.520 RESID 54 (V): 0.923 -0.185 -1.601 0.451 -0.625 -0.238 RESID 55 (N): -0.672 -0.486 1.761 1.921 0.503 -0.481 RESID 56 (A): -1.324 -0.079 2.014 0.155 0.219 0.804 RESID 57 (A): 1.759 -0.332 -0.396 0.271 -0.773 -0.008 RESID 58 (L): -1.623 -0.026 -1.322 -2.351 -0.139 -0.101 RESID 59 (E): -1.651 -0.232 ----- 0.628 0.339 -1.184 RESID 60 (E): -1.919 -0.083 1.116 -0.208 1.102 -0.005 RESID 61 (E): 1.924 -0.169 0.896 1.808 -0.653 0.966 RESID 62 (M): -1.537 0.092 ----- -1.146 -1.814 0.676 RESID 63 (K): 1.419 -0.087 -0.445 1.274 0.402 0.045 RESID 64 (E): -2.513 0.130 -1.132 -1.083 1.076 -0.005 RESID 65 (I): 6.082 -0.322 ----- 2.056 0.533 -0.184 RESID 66 (H): 6.728 -0.151 ----- 2.329 -2.079 1.031 RESID 67 (A): -1.508 -0.090 -1.268 -0.346 0.478 -0.570 RESID 68 (L): 0.501 -0.000 -0.829 -1.590 -0.307 -0.087 RESID 69 (S): 0.310 -0.064 0.398 -1.576 -0.477 -0.351 RESID 70 (I): 0.627 -0.451 -0.591 0.209 -1.410 0.031 RESID 71 (K): 3.157 -0.142 0.263 1.056 1.062 -0.088 RESID 72 (K): -4.902 -0.049 -0.088 0.160 2.335 -0.258 RESID 73 (A): 0.136 0.087 0.014 0.426 -1.893 0.204 RESID 74 (Q): -1.786 0.057 1.155 0.453 0.591 -0.065 RESID 75 (T): -0.322 -0.063 ----- 1.445 ----- 0.219 RESID 76 (P): ----- ----- -0.004 1.147 0.182 ----- RESID 77 (Q): -2.350 -0.140 0.497 0.067 0.252 -0.116 RESID 78 (Q): -0.893 -0.326 -2.137 -0.324 1.603 -0.354 RESID 79 (W): -0.886 0.187 -0.835 -2.590 0.881 -1.148 RESID 80 (K): 6.101 0.032 ----- -4.190 ----- 0.126 RESID 82 (P): ----- ----- 0.489 -0.436 -0.202 ----- RESID 83 (S): -4.531 -0.120 -0.305 -0.525 0.791 -0.481 RESID 84 (Q): 2.290 0.172 -0.446 -1.903 1.887 0.547 RESID 85 (D): 4.381 0.072 0.454 -0.180 0.902 0.326 RESID 86 (S): 2.264 -0.106 -0.741 -0.789 -0.392 0.576 RESID 87 (A): 3.607 -0.205 0.669 -0.205 0.783 0.610 RESID 88 (T): 2.684 -0.226 0.591 -0.141 0.160 0.516 RESID 89 (L): 3.656 -0.451 1.342 -0.793 -1.217 0.095 RESID 90 (T): 4.104 -0.079 ----- -0.528 0.291 0.211 RESID 91 (K): 6.111 -0.083 0.997 -0.509 1.153 0.501 RESID 92 (D): 2.881 -0.169 -1.024 0.473 -1.282 0.353 DATA CS_STAT_INFO N RMS: 3.034 ppm Count: 87 Average Difference: 0.097 +/- 3.050 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 90 Average Difference: 0.067 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.262 ppm Count: 77 Average Difference: -0.050 +/- 1.270 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 89 Average Difference: -0.013 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 75 Average Difference: -0.349 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 87 Average Difference: -0.057 +/- 0.512 ppm